# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2o2seme_clo4_2nd_autored
_database_code_depnum_ccdc_archive 'CCDC 2349870'
loop_
_audit_author_name
_audit_author_address
'Kota Onozuka'
;National College of Technology, Nagaoka College
Japan
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2O2SeMe_ClO4
_chemical_formula_moiety         'C14 H14 O4 S2 Se2, Cl O4'
_chemical_formula_sum            'C14 H13 Cl O8 S2 Se2'
_chemical_formula_weight         566.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   7.1829(5)
_cell_length_b                   22.5481(13)
_cell_length_c                   12.0152(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.252(6)
_cell_angle_gamma                90
_cell_volume                     1920.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1773
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8420
_cell_measurement_theta_min      3.0740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_exptl_crystal_preparation       'electrolytic oxidation'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6246
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.012
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  63.00   0.50    7.29    --  -12.30  45.00   0.00   62
  2  ω   -101.00  46.00   0.50    7.29    --  -12.30  45.00  60.00  294
  3  ω    -33.00  68.00   0.50    7.29    --  -12.30  45.00 150.00  202
  4  ω    -55.00 -29.00   0.50    7.29    --  -12.30  45.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.659
_reflns_Friedel_fraction_max     0.656
_reflns_number_gt                2401
_reflns_number_total             2924
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 844 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+2.1813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-O4 \\sim C16A-O4
 with sigma of 0.04
 O2-C16 \\sim O2-C16A
 with sigma of 0.02
 C16-C15 \\sim C16A-C15A
 with sigma of 0.02
 O2-C15 \\sim O2-C15A
 with sigma of 0.04
 C15-O4 \\sim C15A-O4
 with sigma of 0.02
 O1-C17 \\sim O1-C17A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 O7-C18 \\sim O7-C18A
 with sigma of 0.04
 O1-C18 \\sim O1-C18A
 with sigma of 0.02
 O7-C17 \\sim O7-C17A
 with sigma of 0.02
 Cl1-O8 \\sim Cl1-O8A
 with sigma of 0.02
 Cl1-O9 \\sim Cl1-O9A
 with sigma of 0.02
 Cl1-O11 \\sim Cl1-O11A
 with sigma of 0.02
 Cl1-O10 \\sim Cl1-O10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=1-FVAR(2)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=FVAR(2)
 Sof(O8A)=Sof(O10A)=Sof(O11A)=Sof(O9A)=1-FVAR(3)
 Sof(O8)=Sof(O9)=Sof(O11)=Sof(O10)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C16(H16A,H16B), C15(H15A,H15B), C18(H18A,H18B), C16A(H16C,
 H16D), C15A(H15C,H15D), C18A(H18C,H18D), C17A(H17C,H17D)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se3 Se 0.03192(13) 0.72228(7) 0.87670(7) 0.0537(5) Uani 1 1 d . . . . .
Se1 Se 0.02977(12) 0.27799(7) 0.84814(7) 0.0521(5) Uani 1 1 d . . . . .
S S 0.0800(6) 0.41099(16) 0.9392(3) 0.0418(9) Uani 1 1 d . . . . .
S1 S -0.0183(6) 0.58940(16) 0.7865(3) 0.0404(9) Uani 1 1 d . . . . .
Cl1 Cl 0.2811(12) 0.38157(8) 0.3627(7) 0.0779(5) Uani 1 1 d D . . . .
C3 C -0.052(2) 0.3861(6) 0.7382(12) 0.047(4) Uani 1 1 d . . . . .
O2 O 0.1665(19) 0.5162(4) 1.0782(9) 0.051(3) Uani 1 1 d D . . . .
C4 C 0.038(2) 0.5303(7) 0.8757(12) 0.042(4) Uani 1 1 d . . . . .
C2 C -0.018(3) 0.7266(6) 0.7190(15) 0.072(6) Uani 1 1 d . . . . .
H2A H 0.095311 0.717664 0.689107 0.108 Uiso 1 1 calc R U . . .
H2B H -0.059394 0.765903 0.696505 0.108 Uiso 1 1 calc R U . . .
H2C H -0.114082 0.698538 0.690675 0.108 Uiso 1 1 calc R U . . .
C5 C 0.016(2) 0.4703(5) 0.8416(11) 0.030(3) Uani 1 1 d . . . . .
O1 O -0.110(2) 0.4859(5) 0.6528(9) 0.060(3) Uani 1 1 d D . . . .
C6 C 0.079(3) 0.2738(7) 1.0145(12) 0.071(6) Uani 1 1 d . . . . .
H6A H 0.063442 0.233710 1.038128 0.106 Uiso 1 1 calc R U . . .
H6B H -0.007158 0.299201 1.044884 0.106 Uiso 1 1 calc R U . . .
H6C H 0.206374 0.286464 1.041367 0.106 Uiso 1 1 calc R U . . .
O7 O -0.1151(16) 0.3554(5) 0.6354(9) 0.059(3) Uani 1 1 d D . . . .
C8 C 0.1100(19) 0.5497(6) 0.9898(11) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.009(2) 0.3575(5) 0.8336(9) 0.036(3) Uani 1 1 d . . . . .
C11 C -0.0479(18) 0.4466(7) 0.7401(11) 0.043(4) Uani 1 1 d . . . . .
C12 C 0.0486(18) 0.6385(6) 0.8915(14) 0.048(4) Uani 1 1 d . . . . .
C14 C 0.1131(19) 0.6126(6) 1.0005(12) 0.041(4) Uani 1 1 d . . . . .
C17 C -0.144(4) 0.3976(11) 0.5393(19) 0.038(8) Uani 0.46(3) 1 d D U P A 1
H17A H -0.021447 0.408086 0.520702 0.046 Uiso 0.46(3) 1 calc R U P A 1
H17B H -0.214088 0.377619 0.474304 0.046 Uiso 0.46(3) 1 calc R U P A 1
C16 C 0.273(6) 0.5467(13) 1.174(2) 0.056(12) Uani 0.42(4) 1 d D . P B 1
H16A H 0.402026 0.552530 1.161353 0.067 Uiso 0.42(4) 1 calc R U P B 1
H16B H 0.275077 0.523280 1.241414 0.067 Uiso 0.42(4) 1 calc R U P B 1
O8 O 0.314(4) 0.3615(13) 0.483(2) 0.144(13) Uani 0.58(3) 1 d D . P C 1
O9 O 0.182(5) 0.4345(7) 0.339(3) 0.139(13) Uani 0.58(3) 1 d D . P C 1
C15 C 0.177(7) 0.6086(14) 1.187(3) 0.072(13) Uani 0.42(4) 1 d D U P B 1
H15A H 0.049307 0.602408 1.201728 0.086 Uiso 0.42(4) 1 calc R U P B 1
H15B H 0.246577 0.629382 1.251668 0.086 Uiso 0.42(4) 1 calc R U P B 1
O4 O 0.1726(17) 0.6431(5) 1.0912(9) 0.058(3) Uani 1 1 d D . . . .
C18 C -0.243(4) 0.4521(12) 0.560(2) 0.054(9) Uani 0.46(3) 1 d D U P A 1
H18A H -0.361962 0.442983 0.584804 0.065 Uiso 0.46(3) 1 calc R U P A 1
H18B H -0.269210 0.475696 0.491453 0.065 Uiso 0.46(3) 1 calc R U P A 1
O11 O 0.119(4) 0.3491(11) 0.335(4) 0.17(2) Uani 0.58(3) 1 d D . P C 1
O10 O 0.379(9) 0.3517(13) 0.309(6) 0.27(3) Uani 0.58(3) 1 d D . P C 1
C16A C 0.150(6) 0.5475(13) 1.179(2) 0.079(10) Uani 0.58(4) 1 d D . P B 2
H16C H 0.204750 0.523984 1.243662 0.094 Uiso 0.58(4) 1 calc R U P B 2
H16D H 0.018237 0.553922 1.183226 0.094 Uiso 0.58(4) 1 calc R U P B 2
C15A C 0.255(5) 0.6092(12) 1.182(2) 0.069(11) Uani 0.58(4) 1 d D . P B 2
H15C H 0.245146 0.629627 1.252157 0.083 Uiso 0.58(4) 1 calc R U P B 2
H15D H 0.387538 0.603087 1.178722 0.083 Uiso 0.58(4) 1 calc R U P B 2
C18A C -0.116(5) 0.4516(11) 0.5400(17) 0.055(9) Uani 0.54(3) 1 d D . P A 2
H18C H -0.179104 0.475013 0.477299 0.065 Uiso 0.54(3) 1 calc R U P A 2
H18D H 0.010518 0.442537 0.526784 0.065 Uiso 0.54(3) 1 calc R U P A 2
C17A C -0.221(4) 0.3969(10) 0.552(2) 0.048(7) Uani 0.54(3) 1 d D U P A 2
H17C H -0.248298 0.377352 0.479039 0.058 Uiso 0.54(3) 1 calc R U P A 2
H17D H -0.340517 0.406798 0.575160 0.058 Uiso 0.54(3) 1 calc R U P A 2
O8A O 0.113(6) 0.3550(18) 0.401(3) 0.142(19) Uani 0.42(3) 1 d D . P C 2
O10A O 0.449(3) 0.397(4) 0.381(3) 0.27(4) Uani 0.42(3) 1 d D . P C 2
O11A O 0.232(5) 0.3802(18) 0.2397(19) 0.138(16) Uani 0.42(3) 1 d D . P C 2
O9A O 0.320(5) 0.4419(8) 0.373(2) 0.082(12) Uani 0.42(3) 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se3 C2 1.873(18) . ?
Se3 C12 1.900(13) . ?
Se1 C6 1.976(14) . ?
Se1 C9 1.805(11) . ?
S C5 1.790(11) . ?
S C9 1.765(12) . ?
S1 C4 1.717(15) . ?
S1 C12 1.690(15) . ?
Cl1 O8 1.50(2) . ?
Cl1 O9 1.396(16) . ?
Cl1 O11 1.37(2) . ?
Cl1 O10 1.23(2) . ?
Cl1 O8A 1.48(3) . ?
Cl1 O10A 1.24(3) . ?
Cl1 O11A 1.46(2) . ?
Cl1 O9A 1.390(17) . ?
C3 O7 1.425(16) . ?
C3 C9 1.327(19) . ?
C3 C11 1.36(2) . ?
O2 C8 1.313(17) . ?
O2 C16 1.45(2) . ?
O2 C16A 1.42(3) . ?
C4 C5 1.415(8) . ?
C4 C8 1.454(19) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 C11 1.342(19) . ?
O1 C11 1.391(17) . ?
O1 C18 1.55(3) . ?
O1 C18A 1.55(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O7 C17 1.48(2) . ?
O7 C17A 1.49(2) . ?
C8 C14 1.42(2) . ?
C12 C14 1.44(2) . ?
C14 O4 1.300(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.46(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.58(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 O4 1.39(3) . ?
O4 C15A 1.39(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C15A 1.58(3) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A C17A 1.46(3) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
O10A O9A 1.37(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Se3 C12 98.4(7) . . ?
C9 Se1 C6 98.3(6) . . ?
C9 S C5 91.4(6) . . ?
C12 S1 C4 91.8(7) . . ?
O9 Cl1 O8 117(2) . . ?
O11 Cl1 O8 94(2) . . ?
O11 Cl1 O9 91.2(19) . . ?
O10 Cl1 O8 109(3) . . ?
O10 Cl1 O9 133(3) . . ?
O10 Cl1 O11 97(3) . . ?
O10A Cl1 O8A 151(3) . . ?
O10A Cl1 O11A 105(2) . . ?
O10A Cl1 O9A 62(4) . . ?
O11A Cl1 O8A 103(2) . . ?
O9A Cl1 O8A 122(2) . . ?
O9A Cl1 O11A 97(2) . . ?
C9 C3 O7 121.8(12) . . ?
C9 C3 C11 117.9(11) . . ?
C11 C3 O7 120.2(13) . . ?
C8 O2 C16 115.0(15) . . ?
C8 O2 C16A 110.2(16) . . ?
C5 C4 S1 123.9(6) . . ?
C5 C4 C8 124.6(10) . . ?
C8 C4 S1 111.6(11) . . ?
Se3 C2 H2A 109.5 . . ?
Se3 C2 H2B 109.5 . . ?
Se3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C5 S 121.3(6) . . ?
C11 C5 S 108.2(10) . . ?
C11 C5 C4 130.5(8) . . ?
C11 O1 C18 108.5(14) . . ?
C11 O1 C18A 107.6(14) . . ?
Se1 C6 H6A 109.5 . . ?
Se1 C6 H6B 109.5 . . ?
Se1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 O7 C17 110.3(15) . . ?
C3 O7 C17A 109.7(13) . . ?
O2 C8 C4 127.4(13) . . ?
O2 C8 C14 120.1(12) . . ?
C14 C8 C4 112.5(12) . . ?
S C9 Se1 126.8(6) . . ?
C3 C9 Se1 125.2(9) . . ?
C3 C9 S 107.8(9) . . ?
C3 C11 O1 128.3(13) . . ?
C5 C11 C3 114.6(12) . . ?
C5 C11 O1 117.0(13) . . ?
S1 C12 Se3 125.1(9) . . ?
C14 C12 Se3 119.6(10) . . ?
C14 C12 S1 115.2(10) . . ?
C8 C14 C12 108.9(12) . . ?
O4 C14 C8 126.8(11) . . ?
O4 C14 C12 124.2(12) . . ?
O7 C17 H17A 108.6 . . ?
O7 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 O7 115(2) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
O2 C16 H16A 110.0 . . ?
O2 C16 H16B 110.0 . . ?
O2 C16 C15 109(2) . . ?
H16A C16 H16B 108.3 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O4 C15 C16 111(2) . . ?
O4 C15 H15A 109.4 . . ?
O4 C15 H15B 109.4 . . ?
C14 O4 C15 111.3(18) . . ?
C14 O4 C15A 114.3(14) . . ?
O1 C18 H18A 110.6 . . ?
O1 C18 H18B 110.6 . . ?
C17 C18 O1 106(2) . . ?
C17 C18 H18A 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
O2 C16A H16C 109.5 . . ?
O2 C16A H16D 109.5 . . ?
O2 C16A C15A 111(2) . . ?
H16C C16A H16D 108.1 . . ?
C15A C16A H16C 109.5 . . ?
C15A C16A H16D 109.5 . . ?
O4 C15A C16A 109(2) . . ?
O4 C15A H15C 109.9 . . ?
O4 C15A H15D 109.9 . . ?
C16A C15A H15C 109.9 . . ?
C16A C15A H15D 109.9 . . ?
H15C C15A H15D 108.3 . . ?
O1 C18A H18C 110.5 . . ?
O1 C18A H18D 110.5 . . ?
H18C C18A H18D 108.7 . . ?
C17A C18A O1 106.1(19) . . ?
C17A C18A H18C 110.5 . . ?
C17A C18A H18D 110.5 . . ?
O7 C17A H17C 109.2 . . ?
O7 C17A H17D 109.2 . . ?
C18A C17A O7 112(2) . . ?
C18A C17A H17C 109.2 . . ?
C18A C17A H17D 109.2 . . ?
H17C C17A H17D 107.9 . . ?
Cl1 O10A O9A 64(2) . . ?
O10A O9A Cl1 53(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se3 C12 C14 C8 179.1(9) . . . . ?
Se3 C12 C14 O4 -4(2) . . . . ?
S C5 C11 C3 1.6(16) . . . . ?
S C5 C11 O1 178.4(11) . . . . ?
S1 C4 C5 S 179.2(11) . . . . ?
S1 C4 C5 C11 0.4(11) . . . . ?
S1 C4 C8 O2 -179.7(12) . . . . ?
S1 C4 C8 C14 1.3(15) . . . . ?
S1 C12 C14 C8 2.2(15) . . . . ?
S1 C12 C14 O4 179.0(12) . . . . ?
C3 O7 C17 C18 -45(3) . . . . ?
C3 O7 C17A C18A 51(3) . . . . ?
O2 C8 C14 C12 178.7(12) . . . . ?
O2 C8 C14 O4 2(2) . . . . ?
O2 C16 C15 O4 -60(5) . . . . ?
O2 C16A C15A O4 61(4) . . . . ?
C4 S1 C12 Se3 -177.9(9) . . . . ?
C4 S1 C12 C14 -1.3(11) . . . . ?
C4 C5 C11 C3 -179.5(9) . . . . ?
C4 C5 C11 O1 -2.7(19) . . . . ?
C4 C8 C14 C12 -2.1(16) . . . . ?
C4 C8 C14 O4 -178.9(14) . . . . ?
C2 Se3 C12 S1 -12.4(11) . . . . ?
C2 Se3 C12 C14 171.1(11) . . . . ?
C5 S C9 Se1 176.8(10) . . . . ?
C5 S C9 C3 0.8(12) . . . . ?
C5 C4 C8 O2 0.4(19) . . . . ?
C5 C4 C8 C14 -178.7(8) . . . . ?
O1 C18A C17A O7 -69(3) . . . . ?
C6 Se1 C9 S 14.9(12) . . . . ?
C6 Se1 C9 C3 -169.8(14) . . . . ?
O7 C3 C9 Se1 2(2) . . . . ?
O7 C3 C9 S 178.5(12) . . . . ?
O7 C3 C11 C5 -179.7(13) . . . . ?
O7 C3 C11 O1 4(2) . . . . ?
O7 C17 C18 O1 66(3) . . . . ?
C8 O2 C16 C15 42(4) . . . . ?
C8 O2 C16A C15A -53(3) . . . . ?
C8 C4 C5 S -0.9(9) . . . . ?
C8 C4 C5 C11 -179.6(19) . . . . ?
C8 C14 O4 C15 -20(3) . . . . ?
C8 C14 O4 C15A 6(3) . . . . ?
C9 S C5 C4 179.6(6) . . . . ?
C9 S C5 C11 -1.4(11) . . . . ?
C9 C3 O7 C17 -170.5(18) . . . . ?
C9 C3 O7 C17A 164.8(18) . . . . ?
C9 C3 C11 C5 -1(2) . . . . ?
C9 C3 C11 O1 -177.5(14) . . . . ?
C11 C3 O7 C17 8(2) . . . . ?
C11 C3 O7 C17A -17(2) . . . . ?
C11 C3 C9 Se1 -176.1(11) . . . . ?
C11 C3 C9 S -0.1(18) . . . . ?
C11 O1 C18 C17 -49(3) . . . . ?
C11 O1 C18A C17A 50(3) . . . . ?
C12 S1 C4 C5 180.0(7) . . . . ?
C12 S1 C4 C8 0.0(11) . . . . ?
C12 C14 O4 C15 164(2) . . . . ?
C12 C14 O4 C15A -170.5(19) . . . . ?
C14 O4 C15A C16A -34(3) . . . . ?
C16 O2 C8 C4 166(2) . . . . ?
C16 O2 C8 C14 -15(3) . . . . ?
C16 C15 O4 C14 47(4) . . . . ?
C18 O1 C11 C3 18(2) . . . . ?
C18 O1 C11 C5 -158.6(17) . . . . ?
C16A O2 C8 C4 -155(2) . . . . ?
C16A O2 C8 C14 24(2) . . . . ?
C18A O1 C11 C3 -21(2) . . . . ?
C18A O1 C11 C5 162.6(16) . . . . ?
O8A Cl1 O10A O9A -107(8) . . . . ?
O8A Cl1 O9A O10A 147(3) . . . . ?
O11A Cl1 O10A O9A 90(3) . . . . ?
O11A Cl1 O9A O10A -103(2) . . . . ?

_olex2_submission_original_sample_id 2O2SeMe_clO4
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

# start Validation Reply Form
_vrf_PLAT090_2o2seme_clo4_2nd_autored 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.51 Note  
RESPONSE:This may be due to disordered structure or progressive intramolecular 
charge localization.
;
_vrf_PLAT213_2o2seme_clo4_2nd_autored 
;
PROBLEM: Atom C16             has ADP max/min Ratio .....        4.6 oblate
RESPONSE:This may be due to disordered structure or progressive intramolecular 
charge localization.
;
_vrf_PLAT214_2o2seme_clo4_2nd_autored 
;
PROBLEM: Atom O10A      (Anion/Solvent) ADP max/min Ratio        5.7 prolat
RESPONSE:This may be due to disordered structure or progressive intramolecular 
charge localization.
;
_vrf_PLAT341_2o2seme_clo4_2nd_autored 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01914 Ang.  
RESPONSE:This may be due to disordered structure or progressive intramolecular 
charge localization.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2o2seme_ne_autored
_database_code_depnum_ccdc_archive 'CCDC 2349871'
loop_
_audit_author_name
_audit_author_address
'Kota Onozuka'
;National College of Technology, Nagaoka College
Japan
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 O4 S2 Se2'
_chemical_formula_sum            'C14 H14 O4 S2 Se2'
_chemical_formula_weight         468.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.0619(3)
_cell_length_b                   8.2779(5)
_cell_length_c                   10.5987(6)
_cell_angle_alpha                74.788(5)
_cell_angle_beta                 79.994(5)
_cell_angle_gamma                73.339(5)
_cell_volume                     408.22(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2281
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4030
_cell_measurement_theta_min      2.9330
_shelx_estimated_absorpt_T_max   0.198
_shelx_estimated_absorpt_T_min   0.086
_exptl_absorpt_coefficient_mu    4.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             230
_exptl_crystal_preparation       'electrolytic oxidation'
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.636
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -36.00   0.50    0.50    --    5.00  45.00 150.00   52
  2  ω    -30.00  76.00   0.50    0.50    --  -12.50  45.00 150.00  212
  3  ω    -62.00 -33.00   0.50    0.50    --  -12.50  45.00   0.00   58
  4  ω    -32.00  42.00   0.50    0.50    --  -12.50  45.00   0.00  148
  5  ω    -83.00 -45.00   0.50    0.50    --  -12.50  45.00  60.00   76
  6  ω    -35.00  60.00   0.50    0.50    --  -12.50  45.00  60.00  190
  7  ω   -100.00 -62.00   0.50    0.50    --  -12.50  45.00 150.00   76
  8  ω    -99.00  -1.00   0.50    0.50    --  -12.50  45.00 120.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1299
_reflns_number_total             1477
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+0.4286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se10 Se -0.23154(8) 0.85747(6) 0.36915(5) 0.0444(2) Uani 1 1 d . . . . .
S8 S 0.1193(2) 1.05514(12) 0.13741(11) 0.0334(3) Uani 1 1 d . . . . .
O6 O 0.7056(6) 0.6625(3) 0.0609(3) 0.0370(7) Uani 1 1 d . . . . .
O3 O 0.3048(6) 0.5589(3) 0.2761(3) 0.0390(7) Uani 1 1 d . . . . .
C1 C 0.4791(8) 0.7788(5) 0.1055(4) 0.0289(9) Uani 1 1 d . . . . .
C2 C 0.2804(8) 0.7264(5) 0.2092(4) 0.0298(9) Uani 1 1 d . . . . .
C7 C 0.4228(8) 0.9526(5) 0.0536(4) 0.0278(8) Uani 1 1 d . . . . .
C9 C 0.0717(8) 0.8620(5) 0.2387(4) 0.0321(9) Uani 1 1 d . . . . .
C5 C 0.7654(9) 0.5009(5) 0.1583(5) 0.0466(12) Uani 1 1 d . . . . .
H5A H 0.841746 0.517201 0.230570 0.056 Uiso 1 1 calc R U . . .
H5B H 0.903029 0.414265 0.119211 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5121(10) 0.4393(5) 0.2091(6) 0.0497(13) Uani 1 1 d . . . . .
H4A H 0.434906 0.424458 0.136469 0.060 Uiso 1 1 calc R U . . .
H4B H 0.560300 0.327381 0.269506 0.060 Uiso 1 1 calc R U . . .
C11 C -0.0237(13) 0.7710(8) 0.5211(6) 0.0655(16) Uani 1 1 d . . . . .
H11A H 0.121624 0.828662 0.508692 0.098 Uiso 1 1 calc R U . . .
H11B H 0.055638 0.648694 0.531511 0.098 Uiso 1 1 calc R U . . .
H11C H -0.145621 0.792720 0.598379 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se10 C9 1.881(4) . ?
Se10 C11 1.941(6) . ?
S8 C7 1.745(4) . ?
S8 C9 1.731(4) . ?
O6 C1 1.371(5) . ?
O6 C5 1.449(5) . ?
O3 C2 1.363(5) . ?
O3 C4 1.449(6) . ?
C1 C2 1.422(6) . ?
C1 C7 1.363(5) . ?
C2 C9 1.365(6) . ?
C7 C7 1.446(8) 2_675 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.478(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Se10 C11 97.7(2) . . ?
C9 S8 C7 92.95(18) . . ?
C1 O6 C5 110.9(3) . . ?
C2 O3 C4 111.8(3) . . ?
O6 C1 C2 122.3(3) . . ?
C7 C1 O6 123.3(4) . . ?
C7 C1 C2 114.4(3) . . ?
O3 C2 C1 123.1(3) . . ?
O3 C2 C9 123.8(4) . . ?
C9 C2 C1 113.0(3) . . ?
C1 C7 S8 109.2(3) . . ?
C1 C7 C7 128.6(4) . 2_675 ?
C7 C7 S8 122.2(4) 2_675 . ?
S8 C9 Se10 121.2(2) . . ?
C2 C9 Se10 128.4(3) . . ?
C2 C9 S8 110.4(3) . . ?
O6 C5 H5A 109.4 . . ?
O6 C5 H5B 109.4 . . ?
O6 C5 C4 111.0(4) . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
O3 C4 C5 111.9(4) . . ?
O3 C4 H4A 109.2 . . ?
O3 C4 H4B 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
Se10 C11 H11A 109.5 . . ?
Se10 C11 H11B 109.5 . . ?
Se10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C1 C2 O3 3.0(7) . . . . ?
O6 C1 C2 C9 179.9(4) . . . . ?
O6 C1 C7 S8 -179.7(3) . . . . ?
O6 C1 C7 C7 0.5(8) . . . 2_675 ?
O6 C5 C4 O3 -62.7(6) . . . . ?
O3 C2 C9 Se10 -2.0(7) . . . . ?
O3 C2 C9 S8 177.2(3) . . . . ?
C1 O6 C5 C4 48.7(6) . . . . ?
C1 C2 C9 Se10 -178.8(3) . . . . ?
C1 C2 C9 S8 0.4(5) . . . . ?
C2 O3 C4 C5 43.2(6) . . . . ?
C2 C1 C7 S8 1.2(5) . . . . ?
C2 C1 C7 C7 -178.5(5) . . . 2_675 ?
C7 S8 C9 Se10 179.5(3) . . . . ?
C7 S8 C9 C2 0.3(4) . . . . ?
C7 C1 C2 O3 -177.9(4) . . . . ?
C7 C1 C2 C9 -1.1(6) . . . . ?
C9 S8 C7 C1 -0.9(3) . . . . ?
C9 S8 C7 C7 178.9(5) . . . 2_675 ?
C5 O6 C1 C2 -20.4(6) . . . . ?
C5 O6 C1 C7 160.7(4) . . . . ?
C4 O3 C2 C1 -14.5(6) . . . . ?
C4 O3 C2 C9 169.0(4) . . . . ?
C11 Se10 C9 S8 -115.0(3) . . . . ?
C11 Se10 C9 C2 64.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20221012_2oseme_bf4
_database_code_depnum_ccdc_archive 'CCDC 2349872'
loop_
_audit_author_name
_audit_author_address
'Kota Onozuka'
;National College of Technology, Nagaoka College
Japan
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 O4 S2 Se2, 2(B0.5 F1.183), 1.633(F)'
_chemical_formula_sum            'C14 H14 B F4 O4 S2 Se2'
_chemical_formula_weight         555.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   7.1483(6)
_cell_length_b                   22.3136(15)
_cell_length_c                   11.9377(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.218(7)
_cell_angle_gamma                90
_cell_volume                     1879.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1300
_cell_measurement_theta_min      2.9970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_preparation       'electrolytic oxidation'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5132
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   40.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   40.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1480
_reflns_number_total             1730
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1730
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B2-F3 = B2-F4 = B2-F5 = B2-F6
 1.42 with sigma of 0.02
 B2-F4 \\sim B2-F4A
 with sigma of 0.02
 O003-C00D \\sim O003-C00E
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F6 \\sim F6-F3 \\sim F4-F6 \\sim F3-F5
 with sigma of 0.04
 F3A-F4A \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F3A \\sim F4A-F6A \\sim F3A-F5A
 with sigma of 0.04
 B2-F3 \\sim B2-F3A
 with sigma of 0.02
 O004-C00D \\sim O004-C00E
 with sigma of 0.04
 B2-F6 \\sim B2-F6A
 with sigma of 0.02
 B2-F5 \\sim B2-F5A
 with sigma of 0.02
 O004-C00C \\sim O004-C1
 with sigma of 0.02
 O003-C00C \\sim O003-C1
 with sigma of 0.04
 B2-F3 \\sim B2-F4 \\sim B2-F5 \\sim B2-F6
 with sigma of 0.02
 C00C-C00D \\sim C1-C00E
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 B2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C00E)=Sof(H00H)=Sof(H00I)=Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(1)
 Sof(C00C)=Sof(H00D)=Sof(H00E)=Sof(C00D)=Sof(H00F)=Sof(H00G)=FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F3A)=Sof(F4A)=0.5*(1-FVAR(3))
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=0.5*FVAR(3)
 Fixed Sof: B2(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C00C(H00D,H00E), C00D(H00F,H00G), C00E(H00H,H00I), C1(H1A,H1B)
6.b Idealised Me refined as rotating group:
 C00A(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.50199(5) 0.72410(2) 0.51679(4) 0.0516(2) Uani 1 1 d . . . . .
S002 S 0.45215(12) 0.59026(4) 0.42451(7) 0.0410(3) Uani 1 1 d . . . . .
O003 O 0.6362(5) 0.51495(12) 0.7140(2) 0.0558(7) Uani 1 1 d D . . . .
O004 O 0.6436(4) 0.64425(12) 0.7304(2) 0.0586(7) Uani 1 1 d D . . . .
C006 C 0.5780(4) 0.55172(17) 0.6255(3) 0.0418(8) Uani 1 1 d . . . . .
C007 C 0.5110(4) 0.52995(17) 0.5172(3) 0.0379(7) Uani 1 1 d . . . . .
C008 C 0.5823(5) 0.61335(17) 0.6332(3) 0.0446(8) Uani 1 1 d . . . . .
C009 C 0.5204(4) 0.64196(16) 0.5312(3) 0.0405(8) Uani 1 1 d . . . . .
C00A C 0.4523(7) 0.72869(19) 0.3534(4) 0.0662(12) Uani 1 1 d . . . . .
H00A H 0.562602 0.716001 0.323282 0.099 Uiso 1 1 calc R U . . .
H00B H 0.422067 0.769270 0.330573 0.099 Uiso 1 1 calc R U . . .
H00C H 0.347471 0.703096 0.324883 0.099 Uiso 1 1 calc R U . . .
C00C C 0.661(3) 0.6046(8) 0.8258(15) 0.072(7) Uani 0.420(17) 1 d D . P A 1
H00D H 0.534837 0.595790 0.842211 0.086 Uiso 0.420(17) 1 calc R U P A 1
H00E H 0.730272 0.624795 0.891484 0.086 Uiso 0.420(17) 1 calc R U P A 1
C00D C 0.758(2) 0.5471(5) 0.8084(9) 0.064(4) Uani 0.420(17) 1 d D . P A 1
H00F H 0.773274 0.523233 0.877101 0.077 Uiso 0.420(17) 1 calc R U P A 1
H00G H 0.882047 0.554843 0.788611 0.077 Uiso 0.420(17) 1 calc R U P A 1
C00E C 0.631(2) 0.5471(4) 0.8222(6) 0.067(3) Uani 0.580(17) 1 d D . P A 2
H00H H 0.691905 0.523114 0.885545 0.081 Uiso 0.580(17) 1 calc R U P A 2
H00I H 0.500816 0.554164 0.832035 0.081 Uiso 0.580(17) 1 calc R U P A 2
C1 C 0.732(2) 0.6052(5) 0.8190(11) 0.062(4) Uani 0.580(17) 1 d D . P A 2
H1A H 0.737329 0.625260 0.891495 0.075 Uiso 0.580(17) 1 calc R U P A 2
H1B H 0.861710 0.597471 0.807830 0.075 Uiso 0.580(17) 1 calc R U P A 2
B2 B 0.756(3) 0.3822(4) 1.0178(11) 0.068(3) Uani 0.5 1 d D U P B -1
F3 F 0.799(5) 0.3756(13) 1.1340(12) 0.114(7) Uani 0.296(18) 1 d D U P B -1
F4 F 0.766(5) 0.4407(6) 0.986(3) 0.121(9) Uani 0.296(18) 1 d D U P B -1
F5 F 0.891(4) 0.3506(8) 0.969(3) 0.102(8) Uani 0.296(18) 1 d D U P B -1
F6 F 0.579(3) 0.3572(12) 0.981(3) 0.119(10) Uani 0.296(18) 1 d D U P B -1
F5A F 0.915(3) 0.396(3) 1.004(3) 0.22(4) Uani 0.204(18) 1 d D . P B -2
F6A F 0.673(6) 0.3504(15) 0.917(5) 0.18(3) Uani 0.204(18) 1 d D . P B -2
F3A F 0.725(5) 0.356(2) 1.098(4) 0.116(16) Uani 0.204(18) 1 d D . P B -2
F4A F 0.642(5) 0.4347(7) 0.9940(17) 0.078(11) Uani 0.204(18) 1 d D . P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C009 1.844(4) . ?
Se01 C00A 1.929(5) . ?
S002 C007 1.750(3) . ?
S002 C009 1.730(4) . ?
O003 C006 1.350(4) . ?
O003 C00D 1.492(10) . ?
O003 C00E 1.483(8) . ?
O004 C008 1.361(4) . ?
O004 C00C 1.432(14) . ?
O004 C1 1.436(10) . ?
C006 C007 1.392(5) . ?
C006 C008 1.378(6) . ?
C007 C007 1.400(7) 5_666 ?
C008 C009 1.383(5) . ?
C00A H00A 0.9600 . ?
C00A H00B 0.9600 . ?
C00A H00C 0.9600 . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00C C00D 1.489(16) . ?
C00D H00F 0.9700 . ?
C00D H00G 0.9700 . ?
C00E H00H 0.9700 . ?
C00E H00I 0.9700 . ?
C00E C1 1.490(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
B2 F3 1.380(12) . ?
B2 F4 1.365(12) . ?
B2 F5 1.393(12) . ?
B2 F6 1.388(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 Se01 C00A 98.40(17) . . ?
C009 S002 C007 92.08(17) . . ?
C006 O003 C00D 111.6(5) . . ?
C006 O003 C00E 109.9(4) . . ?
C008 O004 C00C 109.9(9) . . ?
C008 O004 C1 111.4(6) . . ?
O003 C006 C007 122.1(3) . . ?
O003 C006 C008 123.6(3) . . ?
C008 C006 C007 114.3(3) . . ?
C006 C007 S002 109.3(3) . . ?
C006 C007 C007 127.7(4) . 5_666 ?
C007 C007 S002 123.0(3) 5_666 . ?
O004 C008 C006 124.3(3) . . ?
O004 C008 C009 122.1(3) . . ?
C006 C008 C009 113.6(3) . . ?
S002 C009 Se01 125.9(2) . . ?
C008 C009 Se01 123.3(3) . . ?
C008 C009 S002 110.7(3) . . ?
Se01 C00A H00A 109.5 . . ?
Se01 C00A H00B 109.5 . . ?
Se01 C00A H00C 109.5 . . ?
H00A C00A H00B 109.5 . . ?
H00A C00A H00C 109.5 . . ?
H00B C00A H00C 109.5 . . ?
O004 C00C H00D 108.8 . . ?
O004 C00C H00E 108.8 . . ?
O004 C00C C00D 113.8(12) . . ?
H00D C00C H00E 107.7 . . ?
C00D C00C H00D 108.8 . . ?
C00D C00C H00E 108.8 . . ?
O003 C00D H00F 110.3 . . ?
O003 C00D H00G 110.3 . . ?
C00C C00D O003 106.9(14) . . ?
C00C C00D H00F 110.3 . . ?
C00C C00D H00G 110.3 . . ?
H00F C00D H00G 108.6 . . ?
O003 C00E H00H 110.0 . . ?
O003 C00E H00I 110.0 . . ?
O003 C00E C1 108.6(10) . . ?
H00H C00E H00I 108.4 . . ?
C1 C00E H00H 110.0 . . ?
C1 C00E H00I 110.0 . . ?
O004 C1 C00E 112.8(9) . . ?
O004 C1 H1A 109.0 . . ?
O004 C1 H1B 109.0 . . ?
C00E C1 H1A 109.0 . . ?
C00E C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
F3 B2 F5 107.8(14) . . ?
F3 B2 F6 108.6(14) . . ?
F4 B2 F3 111.8(15) . . ?
F4 B2 F5 107.5(13) . . ?
F4 B2 F6 112.2(17) . . ?
F6 B2 F5 108.8(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O003 C006 C007 S002 -179.2(3) . . . . ?
O003 C006 C007 C007 1.5(6) . . . 5_666 ?
O003 C006 C008 O004 -0.6(6) . . . . ?
O003 C006 C008 C009 178.4(3) . . . . ?
O003 C00E C1 O004 62.6(17) . . . . ?
O004 C008 C009 Se01 -3.4(5) . . . . ?
O004 C008 C009 S002 -179.9(3) . . . . ?
O004 C00C C00D O003 -64(2) . . . . ?
C006 O003 C00D C00C 46.4(15) . . . . ?
C006 O003 C00E C1 -50.4(12) . . . . ?
C006 C008 C009 Se01 177.6(2) . . . . ?
C006 C008 C009 S002 1.0(4) . . . . ?
C007 S002 C009 Se01 -177.4(2) . . . . ?
C007 S002 C009 C008 -1.0(3) . . . . ?
C007 C006 C008 O004 -179.5(3) . . . . ?
C007 C006 C008 C009 -0.5(4) . . . . ?
C008 O004 C00C C00D 46(2) . . . . ?
C008 O004 C1 C00E -40.6(15) . . . . ?
C008 C006 C007 S002 -0.2(4) . . . . ?
C008 C006 C007 C007 -179.6(4) . . . 5_666 ?
C009 S002 C007 C006 0.7(3) . . . . ?
C009 S002 C007 C007 -180.0(3) . . . 5_666 ?
C00A Se01 C009 S002 -13.3(3) . . . . ?
C00A Se01 C009 C008 170.6(3) . . . . ?
C00C O004 C008 C006 -13.2(10) . . . . ?
C00C O004 C008 C009 167.9(9) . . . . ?
C00D O003 C006 C007 161.2(8) . . . . ?
C00D O003 C006 C008 -17.7(9) . . . . ?
C00E O003 C006 C007 -159.1(6) . . . . ?
C00E O003 C006 C008 22.1(7) . . . . ?
C1 O004 C008 C006 9.7(8) . . . . ?
C1 O004 C008 C009 -169.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2o2semeclo4_140_autored
_database_code_depnum_ccdc_archive 'CCDC 2352192'
loop_
_audit_author_name
_audit_author_address
'Kota Onozuka'
;National College of Technology, Nagaoka College
Japan
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2O2SeMe_-140C
_chemical_formula_moiety         'C14 H14 O4 S2 Se2, Cl O4'
_chemical_formula_sum            'C17.50 H14.50 Cl0.25 O5 S2 Se2'
_chemical_formula_weight         535.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0908(3)
_cell_length_b                   12.8737(7)
_cell_length_c                   21.0151(10)
_cell_angle_alpha                94.853(4)
_cell_angle_beta                 92.065(4)
_cell_angle_gamma                101.898(4)
_cell_volume                     1867.60(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6466
_cell_measurement_temperature    133
_cell_measurement_theta_max      28.4600
_cell_measurement_theta_min      2.6990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAilsPro 1.171.39.46(Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1055
_exptl_crystal_preparation       'electrolytic oxidation'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20599
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      133
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5607
_reflns_number_total             6822
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.209
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         6822
_refine_ls_number_restraints     280
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          3.831
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+56.2177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2287
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl2-O3 = Cl2-O4 = Cl2-O1 = Cl2-O6
 1.5 with sigma of 0.02
 Cl1-O2 = Cl1-O7 = Cl1-O9 = Cl1-O10
 1.5 with sigma of 0.02
 O8-C7 \\sim O8-C7A
 with sigma of 0.02
 O5-C7 \\sim O5-C7A
 with sigma of 0.04
 O8-C6 \\sim O8-C6A
 with sigma of 0.04
 O5-C6 \\sim O5-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 O56-C55 \\sim O56-C55A
 with sigma of 0.02
 O42-C55 \\sim O42-C55A
 with sigma of 0.04
 O56-C54 \\sim O56-C54A
 with sigma of 0.04
 O42-C54 \\sim O42-C54A
 with sigma of 0.02
 C55-C54 \\sim C55A-C54A
 with sigma of 0.02
 C37-C53 \\sim C37A-C53A
 with sigma of 0.02
 O35-C37 \\sim O35-C37A
 with sigma of 0.04
 O55-C53 \\sim O55-C53A
 with sigma of 0.04
 O55-C37 \\sim O55-C37A
 with sigma of 0.02
 O35-C53 \\sim O35-C53A
 with sigma of 0.02
 O54-C13 \\sim O54-C13A
 with sigma of 0.02
 O15-C13 \\sim O15-C13A
 with sigma of 0.04
 O54-C14 \\sim O54-C14A
 with sigma of 0.04
 O15-C14 \\sim O15-C14A
 with sigma of 0.02
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
 O2-O9 \\sim O7-O10 \\sim O2-O10 \\sim O7-O9 \\sim O2-O7 \\sim O9-O10
 with sigma of 0.04
 Cl2-O3 \\sim Cl2-O4 \\sim Cl2-O1 \\sim Cl2-O6
 with sigma of 0.02
 O3-O1 \\sim O4-O6 \\sim O3-O6 \\sim O4-O1 \\sim O3-O4 \\sim O1-O6
 with sigma of 0.04
 Cl1-O2 \\sim Cl1-O7 \\sim Cl1-O9 \\sim Cl1-O10
 with sigma of 0.02
 Cl1-O2 \\sim Cl1-O2A
 with sigma of 0.02
 Cl1-O10 \\sim Cl1-O10A
 with sigma of 0.02
 Cl1-O7 \\sim Cl1-O7A
 with sigma of 0.02
 Cl1-O9 \\sim Cl1-O9A
 with sigma of 0.02
 Cl2-O3 \\sim Cl2-O3A
 with sigma of 0.02
 Cl2-O6 \\sim Cl2-O6A
 with sigma of 0.02
 Cl2-O1 \\sim Cl2-O1A
 with sigma of 0.02
 Cl2-O4 \\sim Cl2-O4A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Cl2 \\sim O3 \\sim O4 \\sim O1 \\sim O6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Cl1 \\sim O2 \\sim O7 \\sim O9 \\sim O10: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C55A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7A) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C6) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C14A) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O6A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C53A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4A) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
3. Rigid body (RIGU) restrains
 Cl1, O2, O7, O9, O10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, O3, O4, O1, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=FVAR(1)
 Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=1-FVAR(2)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C54)=Sof(H54A)=Sof(H54B)=FVAR(2)
 Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C53A)=Sof(H53C)=Sof(H53D)=1-FVAR(3)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C53)=Sof(H53A)=Sof(H53B)=FVAR(3)
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(4)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C13)=Sof(H13A)=Sof(H13B)=FVAR(4)
 Sof(O9A)=Sof(O10A)=Sof(O7A)=Sof(O2A)=1-FVAR(5)
 Sof(O2)=Sof(O7)=Sof(O9)=Sof(O10)=FVAR(5)
 Sof(O6A)=Sof(O4A)=Sof(O1A)=Sof(O3A)=1-FVAR(6)
 Sof(O3)=Sof(O4)=Sof(O1)=Sof(O6)=FVAR(6)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C37(H37A,H37B), C14(H14A,H14B), C7(H7A,H7B), C13(H13A,H13B),
 C55(H55A,H55B), C54(H54A,H54B), C53(H53A,H53B), C7A(H7AA,H7AB), C6A(H6AA,H6AB),
  C55A(H55C,H55D), C54A(H54C,H54D), C37A(H37C,H37D), C53A(H53C,H53D), C13A(H13C,
 H13D), C14A(H14C,H14D)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C39(H39A,H39B,
 H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se21 Se 0.88241(16) 1.10129(10) 0.14608(6) 0.0275(3) Uani 1 1 d . . . . .
Se33 Se 0.35893(18) 1.08850(10) 0.12680(6) 0.0295(3) Uani 1 1 d . . . . .
Se38 Se 0.16121(19) 0.44137(11) 0.37045(6) 0.0333(4) Uani 1 1 d . . . . .
Se19 Se 0.6584(2) 0.42063(11) 0.35909(7) 0.0369(4) Uani 1 1 d . . . . .
S2 S 0.8185(4) 0.8547(2) 0.16878(14) 0.0222(6) Uani 1 1 d . . . . .
S32 S 0.2945(4) 0.9355(2) 0.23890(14) 0.0245(6) Uani 1 1 d . . . . .
S23 S 0.2303(4) 0.5886(2) 0.25465(14) 0.0228(6) Uani 1 1 d . . . . .
S18 S 0.7116(4) 0.6663(3) 0.33604(14) 0.0264(7) Uani 1 1 d . . . . .
O54 O 0.7894(12) 0.6271(7) 0.1533(4) 0.032(2) Uani 1 1 d D . . . .
O55 O 0.3588(13) 0.8600(7) 0.0589(4) 0.031(2) Uani 1 1 d D . . . .
O8 O 0.7426(14) 0.8960(7) 0.3506(4) 0.034(2) Uani 1 1 d D . . . .
O35 O 0.3025(12) 0.6744(6) 0.1319(4) 0.0297(19) Uani 1 1 d D . . . .
O15 O 0.7281(13) 0.4262(7) 0.2116(4) 0.037(2) Uani 1 1 d D . . . .
O5 O 0.8079(13) 1.0956(7) 0.2926(4) 0.034(2) Uani 1 1 d D . . . .
O56 O 0.1616(14) 0.6692(8) 0.4333(4) 0.040(2) Uani 1 1 d D . . . .
O42 O 0.2256(15) 0.8528(7) 0.3594(4) 0.038(2) Uani 1 1 d D . . . .
C24 C 0.2461(15) 0.7276(9) 0.2708(6) 0.024(3) Uani 1 1 d . . . . .
C1 C 0.7780(15) 0.8128(9) 0.2449(5) 0.020(2) Uani 1 1 d . . . . .
C30 C 0.3306(16) 0.8623(9) 0.1231(6) 0.023(2) Uani 1 1 d . . . . .
C28 C 0.2790(16) 0.7970(10) 0.2216(6) 0.026(3) Uani 1 1 d . . . . .
C22 C 0.845(2) 1.0224(10) 0.0626(6) 0.033(3) Uani 1 1 d . . . . .
H22A H 0.860732 1.071408 0.030183 0.049 Uiso 1 1 calc R U . . .
H22B H 0.717872 0.978353 0.057796 0.049 Uiso 1 1 calc R U . . .
H22C H 0.939026 0.978429 0.058209 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7529(15) 0.7080(10) 0.2597(5) 0.022(2) Uani 1 1 d . . . . .
C29 C 0.3039(15) 0.7754(9) 0.1575(5) 0.021(2) Uani 1 1 d . . . . .
C26 C 0.1896(15) 0.6649(11) 0.3692(5) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.8285(16) 0.9846(9) 0.1947(6) 0.026(3) Uani 1 1 d . . . . .
C31 C 0.3342(15) 0.9566(9) 0.1599(6) 0.023(2) Uani 1 1 d . . . . .
C27 C 0.1895(15) 0.5712(10) 0.3343(5) 0.022(2) Uani 1 1 d . . . . .
C4 C 0.8091(18) 1.0008(10) 0.2609(6) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.7602(17) 0.6189(10) 0.2160(6) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.7775(17) 0.9028(11) 0.2887(6) 0.029(3) Uani 1 1 d . . . . .
C17 C 0.7042(16) 0.5362(10) 0.3106(5) 0.024(2) Uani 1 1 d . . . . .
C25 C 0.2189(18) 0.7514(11) 0.3347(6) 0.032(3) Uani 1 1 d . . . . .
C20 C 0.690(2) 0.4991(13) 0.4434(7) 0.047(4) Uani 1 1 d . . . . .
H20A H 0.806511 0.553371 0.445967 0.070 Uiso 1 1 calc R U . . .
H20B H 0.698796 0.451058 0.475390 0.070 Uiso 1 1 calc R U . . .
H20C H 0.581771 0.531662 0.450376 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7302(18) 0.5247(11) 0.2447(6) 0.033(3) Uani 1 1 d . . . . .
C34 C 0.400(2) 1.1778(11) 0.2078(8) 0.047(4) Uani 1 1 d . . . . .
H34A H 0.401616 1.250409 0.200050 0.071 Uiso 1 1 calc R U . . .
H34B H 0.521116 1.173474 0.228185 0.071 Uiso 1 1 calc R U . . .
H34C H 0.297432 1.153539 0.235082 0.071 Uiso 1 1 calc R U . . .
C39 C 0.139(2) 0.3484(11) 0.2931(6) 0.043(4) Uani 1 1 d . . . . .
H39A H 0.248073 0.370793 0.268159 0.065 Uiso 1 1 calc R U . . .
H39B H 0.022537 0.350989 0.269021 0.065 Uiso 1 1 calc R U . . .
H39C H 0.134571 0.276721 0.303452 0.065 Uiso 1 1 calc R U . . .
C6 C 0.726(7) 1.083(2) 0.3521(13) 0.020(3) Uani 0.34(3) 1 d D U P A 1
H6A H 0.814517 1.131425 0.382953 0.024 Uiso 0.34(3) 1 calc R U P A 1
H6B H 0.609699 1.111536 0.349707 0.024 Uiso 0.34(3) 1 calc R U P A 1
C37 C 0.313(5) 0.7495(15) 0.0302(11) 0.035(9) Uani 0.57(4) 1 d D . P B 1
H37A H 0.364556 0.746774 -0.011818 0.042 Uiso 0.57(4) 1 calc R U P B 1
H37B H 0.173384 0.726336 0.024566 0.042 Uiso 0.57(4) 1 calc R U P B 1
C14 C 0.786(5) 0.439(2) 0.1482(10) 0.041(8) Uani 0.51(4) 1 d D U P C 1
H14A H 0.743164 0.371375 0.122716 0.049 Uiso 0.51(4) 1 calc R U P C 1
H14B H 0.926005 0.455935 0.149363 0.049 Uiso 0.51(4) 1 calc R U P C 1
C7 C 0.678(5) 0.993(2) 0.3789(16) 0.042(13) Uani 0.34(3) 1 d D . P A 1
H7A H 0.538063 0.975185 0.379170 0.050 Uiso 0.34(3) 1 calc R U P A 1
H7B H 0.726702 1.006425 0.423178 0.050 Uiso 0.34(3) 1 calc R U P A 1
C13 C 0.715(5) 0.5215(18) 0.1152(11) 0.057(12) Uani 0.51(4) 1 d D . P C 1
H13A H 0.575287 0.505633 0.111994 0.068 Uiso 0.51(4) 1 calc R U P C 1
H13B H 0.761423 0.523406 0.072310 0.068 Uiso 0.51(4) 1 calc R U P C 1
C55 C 0.133(4) 0.7762(15) 0.4565(11) 0.038(7) Uani 0.61(4) 1 d D U P D 1
H55A H 0.003813 0.783040 0.443959 0.046 Uiso 0.61(4) 1 calc R U P D 1
H55B H 0.148507 0.785708 0.502781 0.046 Uiso 0.61(4) 1 calc R U P D 1
C54 C 0.276(4) 0.8588(18) 0.4293(9) 0.041(7) Uani 0.61(4) 1 d D . P D 1
H54A H 0.404745 0.846432 0.436453 0.049 Uiso 0.61(4) 1 calc R U P D 1
H54B H 0.271272 0.928777 0.449513 0.049 Uiso 0.61(4) 1 calc R U P D 1
C53 C 0.389(4) 0.6744(17) 0.0685(9) 0.036(8) Uani 0.57(4) 1 d D . P B 1
H53A H 0.528269 0.695916 0.074106 0.043 Uiso 0.57(4) 1 calc R U P B 1
H53B H 0.356895 0.603213 0.046457 0.043 Uiso 0.57(4) 1 calc R U P B 1
C7A C 0.814(3) 1.0025(14) 0.3874(9) 0.035(3) Uani 0.66(3) 1 d D U P A 2
H7AA H 0.752856 1.002560 0.427945 0.042 Uiso 0.66(3) 1 calc R U P A 2
H7AB H 0.951753 1.011995 0.396566 0.042 Uiso 0.66(3) 1 calc R U P A 2
C6A C 0.781(5) 1.0853(18) 0.3579(10) 0.064(11) Uani 0.66(3) 1 d D U P A 2
H6AA H 0.861193 1.148468 0.381025 0.077 Uiso 0.66(3) 1 calc R U P A 2
H6AB H 0.648467 1.089478 0.364736 0.077 Uiso 0.66(3) 1 calc R U P A 2
C55A C 0.215(6) 0.7821(17) 0.4597(12) 0.035(10) Uani 0.39(4) 1 d D U P D 2
H55C H 0.172073 0.788140 0.502944 0.042 Uiso 0.39(4) 1 calc R U P D 2
H55D H 0.354170 0.805018 0.461850 0.042 Uiso 0.39(4) 1 calc R U P D 2
C54A C 0.130(6) 0.853(3) 0.4215(13) 0.055(14) Uani 0.39(4) 1 d D . P D 2
H54C H 0.154281 0.924716 0.443060 0.067 Uiso 0.39(4) 1 calc R U P D 2
H54D H -0.008257 0.827284 0.414656 0.067 Uiso 0.39(4) 1 calc R U P D 2
C37A C 0.393(5) 0.7555(16) 0.0353(15) 0.024(10) Uani 0.43(4) 1 d D . P B 2
H37C H 0.524878 0.751986 0.046761 0.029 Uiso 0.43(4) 1 calc R U P B 2
H37D H 0.375622 0.746669 -0.010994 0.029 Uiso 0.43(4) 1 calc R U P B 2
C53A C 0.259(4) 0.6673(19) 0.0622(10) 0.027(8) Uani 0.43(4) 1 d D U P B 2
H53C H 0.126525 0.673111 0.053645 0.033 Uiso 0.43(4) 1 calc R U P B 2
H53D H 0.275575 0.599159 0.042420 0.033 Uiso 0.43(4) 1 calc R U P B 2
C13A C 0.839(4) 0.5291(17) 0.1216(12) 0.027(7) Uani 0.49(4) 1 d D . P C 2
H13C H 0.822009 0.527418 0.075527 0.032 Uiso 0.49(4) 1 calc R U P C 2
H13D H 0.972990 0.527505 0.132385 0.032 Uiso 0.49(4) 1 calc R U P C 2
C14A C 0.709(5) 0.4369(19) 0.1451(10) 0.035(3) Uani 0.49(4) 1 d D U P C 2
H14C H 0.577033 0.441999 0.134671 0.042 Uiso 0.49(4) 1 calc R U P C 2
H14D H 0.730639 0.372414 0.121869 0.042 Uiso 0.49(4) 1 calc R U P C 2
Cl2 Cl 0.3107(5) 0.1924(3) 0.43941(17) 0.0421(8) Uani 1 1 d D U . . .
O3 O 0.165(2) 0.2580(12) 0.4421(7) 0.066(5) Uani 0.762(19) 1 d D U P E 1
O4 O 0.502(2) 0.2574(14) 0.4519(8) 0.093(7) Uani 0.762(19) 1 d D U P E 1
O1 O 0.298(2) 0.1382(12) 0.3756(5) 0.059(5) Uani 0.762(19) 1 d D U P E 1
O6 O 0.261(2) 0.1163(11) 0.4855(7) 0.059(5) Uani 0.762(19) 1 d D U P E 1
Cl1 Cl 1.1932(5) 1.3318(3) 0.0580(2) 0.0535(10) Uani 1 1 d D U . . .
O2 O 1.225(4) 1.4310(12) 0.0307(11) 0.067(8) Uani 0.54(2) 1 d D U P F 1
O7 O 1.359(3) 1.3048(19) 0.0909(13) 0.096(10) Uani 0.54(2) 1 d D U P F 1
O9 O 1.161(3) 1.2421(13) 0.0059(9) 0.068(7) Uani 0.54(2) 1 d D U P F 1
O10 O 1.026(3) 1.306(2) 0.0960(14) 0.113(11) Uani 0.54(2) 1 d D U P F 1
O9A O 1.007(4) 1.260(2) 0.0524(16) 0.29(6) Uani 0.46(2) 1 d D . P F 2
O10A O 1.211(3) 1.361(2) 0.1277(7) 0.069(10) Uani 0.46(2) 1 d D . P F 2
O7A O 1.367(4) 1.395(3) 0.0320(16) 0.087(11) Uani 0.46(2) 1 d D . P F 2
O2A O 1.080(5) 1.4070(18) 0.0368(12) 0.074(11) Uani 0.46(2) 1 d D . P F 2
O6A O 0.323(10) 0.089(3) 0.459(3) 0.078(19) Uani 0.238(19) 1 d D U P E 2
O4A O 0.451(11) 0.201(8) 0.391(4) 0.139(5) Uani 0.238(19) 1 d D U P E 2
O1A O 0.158(5) 0.221(4) 0.402(2) 0.045(12) Uani 0.238(19) 1 d D U P E 2
O3A O 0.325(8) 0.264(4) 0.496(2) 0.10(3) Uani 0.238(19) 1 d D . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se21 C22 1.933(12) . ?
Se21 C3 1.870(11) . ?
Se33 C31 1.867(11) . ?
Se33 C34 1.949(15) . ?
Se38 C27 1.870(13) . ?
Se38 C39 1.917(13) . ?
Se19 C17 1.855(12) . ?
Se19 C20 1.945(14) . ?
S2 C1 1.745(11) . ?
S2 C3 1.702(13) . ?
S32 C28 1.769(12) . ?
S32 C31 1.728(12) . ?
S23 C24 1.773(12) . ?
S23 C27 1.734(11) . ?
S18 C10 1.749(12) . ?
S18 C17 1.704(12) . ?
O54 C11 1.351(14) . ?
O54 C13 1.50(2) . ?
O54 C13A 1.49(2) . ?
O55 C30 1.370(15) . ?
O55 C37 1.464(19) . ?
O55 C37A 1.47(2) . ?
O8 C9 1.340(15) . ?
O8 C7 1.50(2) . ?
O8 C7A 1.496(19) . ?
O35 C29 1.363(14) . ?
O35 C53 1.485(19) . ?
O35 C53A 1.48(2) . ?
O15 C16 1.391(16) . ?
O15 C14 1.42(2) . ?
O15 C14A 1.42(2) . ?
O5 C4 1.342(15) . ?
O5 C6 1.40(2) . ?
O5 C6A 1.40(2) . ?
O56 C26 1.365(14) . ?
O56 C55 1.48(2) . ?
O56 C55A 1.48(2) . ?
O42 C25 1.354(16) . ?
O42 C54 1.49(2) . ?
O42 C54A 1.49(2) . ?
C24 C28 1.417(17) . ?
C24 C25 1.382(18) . ?
C1 C10 1.389(17) . ?
C1 C9 1.418(16) . ?
C30 C29 1.367(16) . ?
C30 C31 1.378(16) . ?
C28 C29 1.379(17) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C10 C11 1.418(16) . ?
C26 C27 1.359(17) . ?
C26 C25 1.364(19) . ?
C3 C4 1.406(17) . ?
C4 C9 1.414(18) . ?
C11 C16 1.381(18) . ?
C17 C16 1.402(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.32(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C53 1.48(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.47(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C54 1.47(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C6A 1.33(3) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C55A H55C 0.9700 . ?
C55A H55D 0.9700 . ?
C55A C54A 1.47(3) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C53A 1.49(3) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.48(3) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
Cl2 O3 1.465(10) . ?
Cl2 O4 1.442(10) . ?
Cl2 O1 1.450(10) . ?
Cl2 O6 1.438(9) . ?
Cl2 O6A 1.441(17) . ?
Cl2 O4A 1.441(17) . ?
Cl2 O1A 1.441(16) . ?
Cl2 O3A 1.438(17) . ?
Cl1 O2 1.423(11) . ?
Cl1 O7 1.457(11) . ?
Cl1 O9 1.498(11) . ?
Cl1 O10 1.450(12) . ?
Cl1 O9A 1.446(17) . ?
Cl1 O10A 1.475(14) . ?
Cl1 O7A 1.480(15) . ?
Cl1 O2A 1.465(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Se21 C22 97.6(6) . . ?
C31 Se33 C34 97.8(6) . . ?
C27 Se38 C39 98.6(5) . . ?
C17 Se19 C20 98.2(6) . . ?
C3 S2 C1 92.8(6) . . ?
C31 S32 C28 90.9(6) . . ?
C27 S23 C24 90.1(6) . . ?
C17 S18 C10 92.9(6) . . ?
C11 O54 C13 110.5(13) . . ?
C11 O54 C13A 111.9(12) . . ?
C30 O55 C37 109.6(13) . . ?
C30 O55 C37A 109.7(14) . . ?
C9 O8 C7 111.2(15) . . ?
C9 O8 C7A 109.7(11) . . ?
C29 O35 C53 111.4(11) . . ?
C29 O35 C53A 109.0(13) . . ?
C16 O15 C14 110.5(13) . . ?
C16 O15 C14A 108.2(14) . . ?
C4 O5 C6 111.3(13) . . ?
C4 O5 C6A 110.9(13) . . ?
C26 O56 C55 109.8(12) . . ?
C26 O56 C55A 108.0(14) . . ?
C25 O42 C54 107.5(13) . . ?
C25 O42 C54A 110.2(16) . . ?
C28 C24 S23 121.2(9) . . ?
C25 C24 S23 109.9(10) . . ?
C25 C24 C28 129.0(12) . . ?
C10 C1 S2 124.9(8) . . ?
C10 C1 C9 125.9(10) . . ?
C9 C1 S2 109.2(9) . . ?
O55 C30 C31 121.6(10) . . ?
C29 C30 O55 125.0(10) . . ?
C29 C30 C31 113.4(11) . . ?
C24 C28 S32 120.4(10) . . ?
C29 C28 S32 109.4(9) . . ?
C29 C28 C24 130.2(11) . . ?
Se21 C22 H22A 109.5 . . ?
Se21 C22 H22B 109.5 . . ?
Se21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C10 S18 124.8(9) . . ?
C1 C10 C11 125.5(10) . . ?
C11 C10 S18 109.7(9) . . ?
O35 C29 C30 124.0(10) . . ?
O35 C29 C28 121.3(11) . . ?
C30 C29 C28 114.8(11) . . ?
C27 C26 O56 121.4(12) . . ?
C27 C26 C25 114.2(11) . . ?
C25 C26 O56 124.4(12) . . ?
S2 C3 Se21 126.7(7) . . ?
C4 C3 Se21 120.1(9) . . ?
C4 C3 S2 113.0(9) . . ?
S32 C31 Se33 124.6(7) . . ?
C30 C31 Se33 123.8(9) . . ?
C30 C31 S32 111.5(9) . . ?
S23 C27 Se38 125.1(6) . . ?
C26 C27 Se38 122.8(9) . . ?
C26 C27 S23 112.0(9) . . ?
O5 C4 C3 124.4(12) . . ?
O5 C4 C9 124.6(11) . . ?
C3 C4 C9 110.8(11) . . ?
O54 C11 C10 122.8(11) . . ?
O54 C11 C16 124.8(11) . . ?
C16 C11 C10 112.3(11) . . ?
O8 C9 C1 123.3(12) . . ?
O8 C9 C4 122.5(11) . . ?
C4 C9 C1 114.2(11) . . ?
S18 C17 Se19 127.1(7) . . ?
C16 C17 Se19 122.3(10) . . ?
C16 C17 S18 110.5(9) . . ?
O42 C25 C24 121.4(12) . . ?
O42 C25 C26 124.6(12) . . ?
C26 C25 C24 113.9(12) . . ?
Se19 C20 H20A 109.5 . . ?
Se19 C20 H20B 109.5 . . ?
Se19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C16 C17 122.3(12) . . ?
C11 C16 O15 123.2(11) . . ?
C11 C16 C17 114.6(12) . . ?
Se33 C34 H34A 109.5 . . ?
Se33 C34 H34B 109.5 . . ?
Se33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Se38 C39 H39A 109.5 . . ?
Se38 C39 H39B 109.5 . . ?
Se38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C6 H6A 105.8 . . ?
O5 C6 H6B 105.8 . . ?
H6A C6 H6B 106.2 . . ?
C7 C6 O5 126(2) . . ?
C7 C6 H6A 105.8 . . ?
C7 C6 H6B 105.8 . . ?
O55 C37 H37A 108.8 . . ?
O55 C37 H37B 108.8 . . ?
O55 C37 C53 113.8(17) . . ?
H37A C37 H37B 107.7 . . ?
C53 C37 H37A 108.8 . . ?
C53 C37 H37B 108.8 . . ?
O15 C14 H14A 108.1 . . ?
O15 C14 H14B 108.1 . . ?
O15 C14 C13 117(2) . . ?
H14A C14 H14B 107.3 . . ?
C13 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
O8 C7 H7A 107.5 . . ?
O8 C7 H7B 107.5 . . ?
C6 C7 O8 119(2) . . ?
C6 C7 H7A 107.5 . . ?
C6 C7 H7B 107.5 . . ?
H7A C7 H7B 107.0 . . ?
O54 C13 H13A 110.1 . . ?
O54 C13 H13B 110.1 . . ?
C14 C13 O54 107.9(19) . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O56 C55 H55A 109.7 . . ?
O56 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C54 C55 O56 109.9(17) . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
O42 C54 H54A 110.2 . . ?
O42 C54 H54B 110.2 . . ?
C55 C54 O42 107.7(17) . . ?
C55 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
O35 C53 H53A 109.9 . . ?
O35 C53 H53B 109.9 . . ?
C37 C53 O35 109.1(18) . . ?
C37 C53 H53A 109.9 . . ?
C37 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O8 C7A H7AA 108.5 . . ?
O8 C7A H7AB 108.5 . . ?
H7AA C7A H7AB 107.5 . . ?
C6A C7A O8 114.9(18) . . ?
C6A C7A H7AA 108.5 . . ?
C6A C7A H7AB 108.5 . . ?
O5 C6A H6AA 106.4 . . ?
O5 C6A H6AB 106.4 . . ?
C7A C6A O5 124(2) . . ?
C7A C6A H6AA 106.4 . . ?
C7A C6A H6AB 106.4 . . ?
H6AA C6A H6AB 106.5 . . ?
O56 C55A H55C 109.0 . . ?
O56 C55A H55D 109.0 . . ?
H55C C55A H55D 107.8 . . ?
C54A C55A O56 113(2) . . ?
C54A C55A H55C 109.0 . . ?
C54A C55A H55D 109.0 . . ?
O42 C54A H54C 110.6 . . ?
O42 C54A H54D 110.6 . . ?
C55A C54A O42 106(2) . . ?
C55A C54A H54C 110.6 . . ?
C55A C54A H54D 110.6 . . ?
H54C C54A H54D 108.7 . . ?
O55 C37A H37C 109.3 . . ?
O55 C37A H37D 109.3 . . ?
O55 C37A C53A 111.7(19) . . ?
H37C C37A H37D 107.9 . . ?
C53A C37A H37C 109.3 . . ?
C53A C37A H37D 109.3 . . ?
O35 C53A C37A 109(2) . . ?
O35 C53A H53C 110.0 . . ?
O35 C53A H53D 109.9 . . ?
C37A C53A H53C 110.0 . . ?
C37A C53A H53D 110.0 . . ?
H53C C53A H53D 108.3 . . ?
O54 C13A H13C 110.3 . . ?
O54 C13A H13D 110.3 . . ?
H13C C13A H13D 108.6 . . ?
C14A C13A O54 107.0(18) . . ?
C14A C13A H13C 110.3 . . ?
C14A C13A H13D 110.3 . . ?
O15 C14A C13A 116.1(19) . . ?
O15 C14A H14C 108.3 . . ?
O15 C14A H14D 108.3 . . ?
C13A C14A H14C 108.3 . . ?
C13A C14A H14D 108.3 . . ?
H14C C14A H14D 107.4 . . ?
O4 Cl2 O3 111.1(10) . . ?
O4 Cl2 O1 108.6(10) . . ?
O1 Cl2 O3 108.0(8) . . ?
O6 Cl2 O3 106.2(9) . . ?
O6 Cl2 O4 112.6(9) . . ?
O6 Cl2 O1 110.3(9) . . ?
O6A Cl2 O4A 99(5) . . ?
O6A Cl2 O1A 128(3) . . ?
O1A Cl2 O4A 97(4) . . ?
O3A Cl2 O6A 107(4) . . ?
O3A Cl2 O4A 124(5) . . ?
O3A Cl2 O1A 102(3) . . ?
O2 Cl1 O7 117.0(13) . . ?
O2 Cl1 O9 109.7(12) . . ?
O2 Cl1 O10 117.4(14) . . ?
O7 Cl1 O9 97.0(12) . . ?
O10 Cl1 O7 109.2(14) . . ?
O10 Cl1 O9 103.8(13) . . ?
O9A Cl1 O10A 100.1(17) . . ?
O9A Cl1 O7A 153.7(19) . . ?
O9A Cl1 O2A 82(2) . . ?
O10A Cl1 O7A 106.0(17) . . ?
O2A Cl1 O10A 101.0(15) . . ?
O2A Cl1 O7A 90(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se21 C3 C4 O5 6.8(17) . . . . ?
Se21 C3 C4 C9 -177.3(8) . . . . ?
Se19 C17 C16 O15 -1.6(17) . . . . ?
Se19 C17 C16 C11 179.2(9) . . . . ?
S2 C1 C10 S18 -179.8(6) . . . . ?
S2 C1 C10 C11 1.5(16) . . . . ?
S2 C1 C9 O8 177.4(9) . . . . ?
S2 C1 C9 C4 -0.1(13) . . . . ?
S2 C3 C4 O5 -178.5(10) . . . . ?
S2 C3 C4 C9 -2.6(13) . . . . ?
S32 C28 C29 O35 178.6(8) . . . . ?
S32 C28 C29 C30 -1.0(12) . . . . ?
S23 C24 C28 S32 -179.9(6) . . . . ?
S23 C24 C28 C29 -0.1(17) . . . . ?
S23 C24 C25 O42 179.5(10) . . . . ?
S23 C24 C25 C26 0.8(13) . . . . ?
S18 C10 C11 O54 179.7(9) . . . . ?
S18 C10 C11 C16 1.0(13) . . . . ?
S18 C17 C16 O15 -179.2(9) . . . . ?
S18 C17 C16 C11 1.6(14) . . . . ?
O54 C11 C16 O15 0(2) . . . . ?
O54 C11 C16 C17 179.7(11) . . . . ?
O54 C13A C14A O15 -64(3) . . . . ?
O55 C30 C29 O35 0.2(18) . . . . ?
O55 C30 C29 C28 179.8(10) . . . . ?
O55 C30 C31 Se33 4.7(16) . . . . ?
O55 C30 C31 S32 -180.0(8) . . . . ?
O55 C37 C53 O35 61(3) . . . . ?
O55 C37A C53A O35 -66(3) . . . . ?
O8 C7A C6A O5 -43(4) . . . . ?
O15 C14 C13 O54 60(4) . . . . ?
O5 C4 C9 O8 0.1(19) . . . . ?
O5 C4 C9 C1 177.5(11) . . . . ?
O5 C6 C7 O8 11(6) . . . . ?
O56 C26 C27 Se38 -2.4(15) . . . . ?
O56 C26 C27 S23 -179.5(8) . . . . ?
O56 C26 C25 O42 1(2) . . . . ?
O56 C26 C25 C24 179.2(10) . . . . ?
O56 C55 C54 O42 69(2) . . . . ?
O56 C55A C54A O42 -67(4) . . . . ?
C24 S23 C27 Se38 -177.2(7) . . . . ?
C24 S23 C27 C26 -0.3(9) . . . . ?
C24 C28 C29 O35 -1.2(18) . . . . ?
C24 C28 C29 C30 179.2(11) . . . . ?
C1 S2 C3 Se21 176.5(8) . . . . ?
C1 S2 C3 C4 2.2(10) . . . . ?
C1 C10 C11 O54 -1.5(18) . . . . ?
C1 C10 C11 C16 179.9(11) . . . . ?
C30 O55 C37 C53 -44(3) . . . . ?
C30 O55 C37A C53A 43(3) . . . . ?
C28 S32 C31 Se33 176.7(7) . . . . ?
C28 S32 C31 C30 1.4(9) . . . . ?
C28 C24 C25 O42 -2(2) . . . . ?
C28 C24 C25 C26 179.7(11) . . . . ?
C22 Se21 C3 S2 15.2(9) . . . . ?
C22 Se21 C3 C4 -170.9(10) . . . . ?
C10 S18 C17 Se19 -178.3(8) . . . . ?
C10 S18 C17 C16 -0.8(9) . . . . ?
C10 C1 C9 O8 -3.4(19) . . . . ?
C10 C1 C9 C4 179.2(11) . . . . ?
C10 C11 C16 O15 179.1(11) . . . . ?
C10 C11 C16 C17 -1.7(16) . . . . ?
C29 O35 C53 C37 -45(2) . . . . ?
C29 O35 C53A C37A 52(2) . . . . ?
C29 C30 C31 Se33 -177.6(8) . . . . ?
C29 C30 C31 S32 -2.2(13) . . . . ?
C26 O56 C55 C54 -44(2) . . . . ?
C26 O56 C55A C54A 48(3) . . . . ?
C3 S2 C1 C10 179.5(10) . . . . ?
C3 S2 C1 C9 -1.2(9) . . . . ?
C3 C4 C9 O8 -175.8(11) . . . . ?
C3 C4 C9 C1 1.7(15) . . . . ?
C31 S32 C28 C24 179.6(9) . . . . ?
C31 S32 C28 C29 -0.3(9) . . . . ?
C31 C30 C29 O35 -177.4(10) . . . . ?
C31 C30 C29 C28 2.1(14) . . . . ?
C27 S23 C24 C28 -179.3(9) . . . . ?
C27 S23 C24 C25 -0.3(9) . . . . ?
C27 C26 C25 O42 -179.7(11) . . . . ?
C27 C26 C25 C24 -1.0(16) . . . . ?
C4 O5 C6 C7 8(5) . . . . ?
C4 O5 C6A C7A 19(4) . . . . ?
C11 O54 C13 C14 -47(3) . . . . ?
C11 O54 C13A C14A 43(2) . . . . ?
C9 O8 C7 C6 -24(4) . . . . ?
C9 O8 C7A C6A 40(2) . . . . ?
C9 C1 C10 S18 1.1(16) . . . . ?
C9 C1 C10 C11 -177.7(11) . . . . ?
C17 S18 C10 C1 -179.0(10) . . . . ?
C17 S18 C10 C11 -0.1(9) . . . . ?
C25 O42 C54 C55 -55(2) . . . . ?
C25 O42 C54A C55A 50(3) . . . . ?
C25 C24 C28 S32 1.2(17) . . . . ?
C25 C24 C28 C29 -178.9(12) . . . . ?
C25 C26 C27 Se38 177.8(9) . . . . ?
C25 C26 C27 S23 0.8(13) . . . . ?
C20 Se19 C17 S18 -13.5(9) . . . . ?
C20 Se19 C17 C16 169.3(11) . . . . ?
C16 O15 C14 C13 -39(3) . . . . ?
C16 O15 C14A C13A 48(3) . . . . ?
C34 Se33 C31 S32 15.3(9) . . . . ?
C34 Se33 C31 C30 -170.0(10) . . . . ?
C39 Se38 C27 S23 -11.0(9) . . . . ?
C39 Se38 C27 C26 172.3(10) . . . . ?
C6 O5 C4 C3 161(2) . . . . ?
C6 O5 C4 C9 -14(3) . . . . ?
C37 O55 C30 C29 12.8(19) . . . . ?
C37 O55 C30 C31 -169.7(15) . . . . ?
C14 O15 C16 C11 8(2) . . . . ?
C14 O15 C16 C17 -171.3(17) . . . . ?
C7 O8 C9 C1 -158.5(18) . . . . ?
C7 O8 C9 C4 19(2) . . . . ?
C13 O54 C11 C10 -157.9(18) . . . . ?
C13 O54 C11 C16 21(2) . . . . ?
C55 O56 C26 C27 -169.7(14) . . . . ?
C55 O56 C26 C25 10.0(19) . . . . ?
C54 O42 C25 C24 -156.1(14) . . . . ?
C54 O42 C25 C26 22.5(18) . . . . ?
C53 O35 C29 C30 16.7(17) . . . . ?
C53 O35 C29 C28 -162.8(14) . . . . ?
C7A O8 C9 C1 161.8(13) . . . . ?
C7A O8 C9 C4 -21.0(18) . . . . ?
C6A O5 C4 C3 178.5(19) . . . . ?
C6A O5 C4 C9 3(2) . . . . ?
C55A O56 C26 C27 166.9(18) . . . . ?
C55A O56 C26 C25 -13(2) . . . . ?
C54A O42 C25 C24 161(2) . . . . ?
C54A O42 C25 C26 -20(2) . . . . ?
C37A O55 C30 C29 -11(2) . . . . ?
C37A O55 C30 C31 166.7(17) . . . . ?
C53A O35 C29 C30 -21.4(18) . . . . ?
C53A O35 C29 C28 159.1(15) . . . . ?
C13A O54 C11 C10 165.8(14) . . . . ?
C13A O54 C11 C16 -15.7(19) . . . . ?
C14A O15 C16 C11 -15(2) . . . . ?
C14A O15 C16 C17 165.5(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_SHFSU01_2o2semeclo4_140_autored 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT031_2o2semeclo4_140_autored 
;
PROBLEM: Refined Extinction Parameter Within Range of ...      0.000 Sigma 
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT080_2o2semeclo4_140_autored 
;
PROBLEM: Maximum Shift/Error ............................       3.83 Why ? 
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT213_2o2semeclo4_140_autored 
;
PROBLEM: Atom C13             has ADP max/min Ratio .....        5.1 prolat
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT214_2o2semeclo4_140_autored 
;
PROBLEM: Atom O9A       (Anion/Solvent) ADP max/min Ratio       10.9 prolat
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT234_2o2semeclo4_140_autored 
;
PROBLEM: Large Hirshfeld Difference Cl1      --O9A      .       0.59 Ang.  
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT043_2o2semeclo4_140_autored 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      32.05 Check 
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT196_2o2semeclo4_140_autored 
;
PROBLEM: No TEMP record and _measurement_temperature .NE.        293 Degree
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT341_2o2semeclo4_140_autored 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01743 Ang.  
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT971_2o2semeclo4_140_autored 
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Se19            3.29 eA-3  
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT976_2o2semeclo4_140_autored 
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From O7      .      -1.53 eA-3  
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20221012_2oseme_bf4_150_3nd
_database_code_depnum_ccdc_archive 'CCDC 2352190'
loop_
_audit_author_name
_audit_author_address
'Kota Onozuka'
;National College of Technology, Nagaoka College
Japan
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2O2SeMe_-150C
_chemical_formula_moiety         'C14 H14 O4 S2 Se2, B F4'
_chemical_formula_sum            'C14 H14 B F4 O4 S2 Se2'
_chemical_formula_weight         555.10
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   6.9821(4)
_cell_length_b                   44.1634(19)
_cell_length_c                   11.9011(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.465(5)
_cell_angle_gamma                90
_cell_volume                     3638.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10956
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.0870
_cell_measurement_theta_min      1.9830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2168
_exptl_crystal_preparation       "electrolytic oxidation'"
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.1167
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28218
_diffrn_reflns_point_group_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.121
_diffrn_reflns_theta_min         1.786
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   10.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.514
_reflns_Friedel_fraction_full    0.602
_reflns_Friedel_fraction_max     0.494
_reflns_number_gt                9802
_reflns_number_total             14241
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         6.489
_refine_diff_density_min         -4.342
_refine_diff_density_rms         0.357
_refine_ls_abs_structure_details 
;
 Flack x determined using 2198 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         14241
_refine_ls_number_restraints     597
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.1229
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          1.814
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1349P)²+249.7303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3126
_refine_ls_wR_factor_ref         0.3401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 B2-F8 = B2-F9 = B2-F10 = B2-F11
 1.42 with sigma of 0.02
 B2-F8 \\sim B2-F9 \\sim B2-F10 \\sim B2-F11
 with sigma of 0.02
 F8-F9 \\sim F9-F10 \\sim F10-F11 \\sim F11-F8 \\sim F9-F11 \\sim F8-F10
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
B2 \\sim F8 \\sim F9 \\sim F10 \\sim F11: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C82) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02C) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02X) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02M) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C02K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C026) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02V) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02N) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02R) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O025) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02E) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O01V) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C027) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O01T) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02F) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O022) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C19) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C029) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C024) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(F3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02I) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(B24) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O67) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C01R) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O5) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(S00C)
\\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(O2) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C00T)
\\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(S007) \\sim Ueq, Uanis(Se02) \\sim Ueq,
Uanis(C84) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C01P) \\sim Ueq, Uanis(C01F) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C02G) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C01S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O67) \\sim Ueq, Uanis(S007) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C00U)
\\sim Ueq, Uanis(Se02) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O67) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(Se02)
\\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.00001 and sigma for terminal
atoms of 0.00002
Uanis(C021) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C01G) \\sim Ueq,
Uanis(O00Z) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C01E) \\sim Ueq,
Uanis(O00R) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(S00A) \\sim Ueq, Uanis(S008) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C00I) \\sim Ueq, Uanis(Se01) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C00X)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(F6) \\sim Ueq,
Uanis(F5) \\sim Ueq, Uanis(B018) \\sim Ueq, Uanis(F00Q) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F014) \\sim Ueq, Uanis(F01Q) \\sim Ueq, Uanis(B01X) \\sim Ueq,
Uanis(F00G) \\sim Ueq, Uanis(F01L) \\sim Ueq: with sigma of 0.0001 and sigma
for terminal atoms of 0.0002
Uanis(Se05) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C00I) \\sim Ueq, Uanis(S008) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(O67) \\sim Ueq:
with sigma of 0.000001 and sigma for terminal atoms of 0.000002
Uanis(O67) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C00I)
\\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C84) \\sim Ueq, Uanis(Se02) \\sim Ueq: with sigma of 0 and sigma for
terminal atoms of 0
Uanis(S00E) \\sim Ueq, Uanis(O01O) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C02M) \\sim Ueq, Uanis(O013) \\sim Ueq, Uanis(C00U) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(Se02) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C00I)
\\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(O67) \\sim Ueq: with sigma of 0 and sigma for terminal atoms of 0
Uanis(S00E) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(O01O) \\sim Ueq,
Uanis(Se04) \\sim Ueq, Uanis(O013) \\sim Ueq, Uanis(O67) \\sim Ueq, Uanis(C00V)
\\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C00I) \\sim Ueq,
Uanis(Se02) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(S007)
\\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C02Q) \\sim Ueq: with sigma of 0 and
sigma for terminal atoms of 0
3. Rigid body (RIGU) restrains
 B2, F8, F9, F10, F11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C31(H31A,H31B), C017(H01J,H01K), C019(H01A,H01B), C01E(H01F,
 H01G), C01F(H01L,H01M), C01P(H01N,H01O), C01Y(H01H,H01I), C026(H02G,H02H),
 C02K(H02L,H02M), C02L(H02P,H02Q), C02N(H02N,H02O), C02O(H02R,H02S), C02Q(H02T,
 H02U), C65(H65A,H65B), C19(H19A,H19B)
4.b Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C01B(H01C,H01D,H01E), C01W(H01P,H01Q,H01R), C021(H02A,
 H02B,H02C), C029(H02I,H02J,H02K), C02G(H02D,H02E,H02F), C1(H1A,H1B,H1C),
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se01 Se 0.4217(4) 0.50989(5) 0.2072(2) 0.0036(5) Uani 1 1 d . U . . .
Se02 Se 0.9363(3) 0.51300(5) 0.2441(2) -0.0004(4) Uani 1 1 d . U . . .
Se03 Se 1.0052(4) 0.73962(7) 0.2498(3) 0.0184(7) Uani 1 1 d . . . . .
Se04 Se 0.0257(4) 0.76570(8) 0.7291(3) 0.0174(7) Uani 1 1 d . . . . .
Se05 Se 0.4929(5) 0.73528(7) 0.2819(3) 0.0222(7) Uani 1 1 d . U . . .
Se00 Se 0.5131(5) 0.76129(8) 0.7623(3) 0.0231(8) Uani 1 1 d . . . . .
S007 S 0.9096(10) 0.58173(12) 0.1587(5) 0.0006(10) Uani 1 1 d . U . . .
S008 S 0.4881(10) 0.57598(13) 0.3104(6) 0.0042(11) Uani 1 1 d . U . . .
S00A S 0.4346(12) 0.66940(14) 0.1765(6) 0.0118(12) Uani 1 1 d . U . . .
S00C S 1.0243(11) 0.67077(14) 0.3262(6) 0.0088(13) Uani 1 1 d . U . . .
S00D S 0.5035(15) 0.8299(2) 0.6822(9) 0.030(2) Uani 1 1 d . . . . .
S00E S 0.0877(13) 0.8319(2) 0.8337(8) 0.0221(17) Uani 1 1 d . . . . .
O1 O 1.073(3) 0.5509(4) 0.4655(17) 0.007(4) Uani 1 1 d . U . . .
F00G F 0.207(4) 0.6558(4) 0.725(2) 0.029(4) Uani 1 1 d . U . . .
S00H S 0.0412(15) 0.9252(3) 0.7008(10) 0.035(2) Uani 1 1 d . . . . .
C00I C 0.419(4) 0.5507(4) 0.202(2) 0.001(3) Uani 1 1 d . U . . .
O3 O 0.314(3) 0.5535(4) -0.0013(18) 0.007(3) Uani 1 1 d . U . . .
C84 C 0.879(4) 0.5131(5) 0.081(2) -0.001(3) Uani 1 1 d . U . . .
H84A H 0.988791 0.520446 0.048828 0.00(6) Uiso 1 1 calc R . . . .
H84B H 0.770075 0.526093 0.059089 0.01(7) Uiso 1 1 calc R . . . .
H84C H 0.848787 0.492920 0.055033 0.00(7) Uiso 1 1 calc R . . . .
O4 O 0.345(3) 0.6197(4) 0.0269(17) 0.006(2) Uani 1 1 d . U . . .
O5 O 0.860(3) 0.6367(4) 0.0291(17) 0.005(3) Uani 1 1 d . U . . .
S00N S 0.6068(18) 0.9186(3) 0.8488(11) 0.042(2) Uani 1 1 d . . . . .
O2 O 1.077(3) 0.6165(4) 0.4591(17) 0.006(3) Uani 1 1 d . U . . .
F00Q F 0.765(3) 0.4036(4) 0.2697(16) 0.016(3) Uani 1 1 d . U . . .
O00R O 0.574(3) 0.6276(4) 0.4641(19) 0.012(3) Uani 1 1 d . U . . .
F7 F 0.747(3) 0.4440(5) 0.3755(19) 0.028(4) Uani 1 1 d . U . . .
C00T C 1.021(4) 0.5673(5) 0.368(2) 0.003(4) Uani 1 1 d . U . . .
C00U C 0.958(4) 0.5537(5) 0.261(2) 0.005(3) Uani 1 1 d . U . . .
C00V C 0.437(5) 0.6083(6) 0.223(3) 0.014(3) Uani 1 1 d . U . . .
C00X C 0.217(5) 0.5757(7) -0.083(3) 0.021(3) Uani 1 1 d . U . . .
H00A H 0.092327 0.581291 -0.062319 0.025 Uiso 1 1 calc R U . . .
H00B H 0.198498 0.567158 -0.158844 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.382(4) 0.5987(5) 0.112(2) 0.000(3) Uani 1 1 d . U . . .
O00Z O 0.613(4) 0.6918(5) 0.490(2) 0.016(3) Uani 1 1 d . U . . .
C010 C 0.369(4) 0.5680(5) 0.097(2) -0.001(3) Uani 1 1 d . U . . .
C011 C 1.029(4) 0.5987(6) 0.364(2) 0.008(3) Uani 1 1 d . U . . .
C31 C 1.173(5) 0.5685(6) 0.556(3) 0.011(5) Uani 1 1 d . U . . .
H31A H 1.306666 0.571563 0.544374 0.013 Uiso 1 1 calc R U . . .
H31B H 1.171576 0.558106 0.628102 0.013 Uiso 1 1 calc R U . . .
O013 O 0.654(5) 0.7988(6) 0.990(2) 0.036(6) Uani 1 1 d . . . . .
F014 F 0.069(4) 0.7009(6) 0.736(2) 0.050(5) Uani 1 1 d . U . . .
C015 C 0.959(4) 0.6411(5) 0.229(2) 0.002(4) Uani 1 1 d . U . . .
C016 C 0.965(4) 0.6104(5) 0.260(2) 0.002(4) Uani 1 1 d . U . . .
C017 C 1.068(6) 0.5991(7) 0.558(3) 0.020(6) Uani 1 1 d . U . . .
H01J H 0.933651 0.595446 0.565862 0.024 Uiso 1 1 calc R U . . .
H01K H 1.124604 0.610635 0.623011 0.024 Uiso 1 1 calc R U . . .
B018 B 0.722(5) 0.4343(6) 0.270(2) 0.007(3) Uani 1 1 d . U . . .
C019 C 0.354(5) 0.6047(7) -0.080(3) 0.018(3) Uani 1 1 d . U . . .
H01A H 0.485818 0.598642 -0.086016 0.021 Uiso 1 1 calc R U . . .
H01B H 0.310492 0.618221 -0.142120 0.021 Uiso 1 1 calc R U . . .
C01A C 0.911(5) 0.6539(6) 0.116(3) 0.012(5) Uani 1 1 d . U . . .
C01B C 0.464(4) 0.5062(5) 0.370(2) 0.003(3) Uani 1 1 d . U . . .
H01C H 0.454612 0.485330 0.390823 0.005 Uiso 1 1 calc R U . . .
H01D H 0.367689 0.517748 0.402185 0.005 Uiso 1 1 calc R U . . .
H01E H 0.589800 0.513796 0.398065 0.005 Uiso 1 1 calc R U . . .
C01C C 0.468(5) 0.6381(6) 0.267(3) 0.012(3) Uani 1 1 d . U . . .
C01D C 0.548(4) 0.6465(6) 0.376(3) 0.011(3) Uani 1 1 d . U . . .
C01E C 0.565(5) 0.6417(6) 0.572(3) 0.015(3) Uani 1 1 d . U . . .
H01F H 0.610814 0.627901 0.633327 0.018 Uiso 1 1 calc R U . . .
H01G H 0.433008 0.647389 0.579865 0.018 Uiso 1 1 calc R U . . .
C01F C 0.878(4) 0.6549(6) -0.074(2) 0.010(5) Uani 1 1 d . U . . .
H01L H 0.818861 0.644113 -0.141085 0.012 Uiso 1 1 calc R U . . .
H01M H 1.012961 0.658135 -0.081748 0.012 Uiso 1 1 calc R U . . .
C01G C 0.557(4) 0.6776(5) 0.389(2) 0.006(3) Uani 1 1 d . U . . .
F3 F 0.762(6) 1.0522(7) 0.635(3) 0.072(9) Uani 1 1 d . U . . .
F01L F 0.378(5) 0.6981(8) 0.715(3) 0.074(6) Uani 1 1 d . U . . .
F4 F 0.754(7) 1.0953(7) 0.749(3) 0.082(12) Uani 1 1 d . . . . .
O67 O 0.877(3) 0.7033(4) 0.0248(19) 0.012(3) Uani 1 1 d . U . . .
O01O O -0.079(4) 0.8088(7) 0.523(2) 0.035(6) Uani 1 1 d . . . . .
C01P C 0.778(5) 0.6853(7) -0.066(3) 0.018(6) Uani 1 1 d . U . . .
H01N H 0.775237 0.696068 -0.137344 0.021 Uiso 1 1 calc R U . . .
H01O H 0.645368 0.681955 -0.052599 0.021 Uiso 1 1 calc R U . . .
F01Q F 0.277(4) 0.6889(6) 0.871(2) 0.051(5) Uani 1 1 d . U . . .
C01R C 0.913(4) 0.6844(6) 0.119(3) 0.010(5) Uani 1 1 d . U . . .
C01S C 0.981(5) 0.6995(7) 0.228(3) 0.018(6) Uani 1 1 d . U . . .
O01T O -0.043(5) 0.8749(6) 0.550(3) 0.038(6) Uani 1 1 d . U . . .
F2 F 0.673(5) 1.0491(6) 0.798(3) 0.060(8) Uani 1 1 d . U . . .
O01V O 0.661(5) 0.8628(7) 0.984(3) 0.047(3) Uani 1 1 d . U . . .
C01W C 0.485(5) 0.7621(7) 0.603(3) 0.021(7) Uani 1 1 d . U . . .
H01P H 0.448623 0.742324 0.573646 0.032 Uiso 1 1 calc R U . . .
H01Q H 0.605360 0.767860 0.577919 0.032 Uiso 1 1 calc R U . . .
H01R H 0.386896 0.776438 0.575001 0.032 Uiso 1 1 calc R U . . .
B01X B 0.226(7) 0.6854(9) 0.739(4) 0.034(3) Uani 1 1 d . U . . .
C01Y C 0.694(5) 0.6699(7) 0.577(3) 0.017(3) Uani 1 1 d . U . . .
H01H H 0.702282 0.679167 0.651479 0.020 Uiso 1 1 calc R U . . .
H01I H 0.823619 0.664223 0.563859 0.020 Uiso 1 1 calc R U . . .
C01Z C 0.502(5) 0.6939(6) 0.291(3) 0.012(3) Uani 1 1 d . U . . .
F1 F 0.997(7) 1.0624(9) 0.783(4) 0.094(12) Uani 1 1 d . U . . .
C021 C 0.446(5) 0.7391(6) 0.110(3) 0.017(4) Uani 1 1 d . U . . .
H02A H 0.551601 0.730079 0.077800 0.026 Uiso 1 1 calc R U . . .
H02B H 0.435475 0.760061 0.089182 0.026 Uiso 1 1 calc R U . . .
H02C H 0.328125 0.728807 0.081503 0.026 Uiso 1 1 calc R U . . .
O022 O 0.454(5) 0.8843(7) 0.550(3) 0.048(3) Uani 1 1 d . U . . .
C024 C 0.016(6) 0.8078(7) 0.727(3) 0.025(3) Uani 1 1 d . U . . .
O025 O 0.181(5) 0.8824(7) 0.983(3) 0.045(7) Uani 1 1 d . U . . .
C026 C -0.171(7) 0.8298(9) 0.440(4) 0.036(8) Uani 1 1 d . U . . .
H02G H -0.299478 0.834598 0.457682 0.043 Uiso 1 1 calc R U . . .
H02H H -0.183107 0.820637 0.365727 0.043 Uiso 1 1 calc R U . . .
C027 C 0.613(6) 0.8457(8) 0.887(3) 0.029(3) Uani 1 1 d . U . . .
O66 O 0.226(5) 0.9461(8) 1.014(3) 0.043(7) Uani 1 1 d . . . . .
C029 C 0.059(6) 0.7612(8) 0.885(3) 0.034(5) Uani 1 1 d . U . . .
H02I H 0.077374 0.740166 0.904046 0.051 Uiso 1 1 calc R U . . .
H02J H -0.054058 0.768514 0.915012 0.051 Uiso 1 1 calc R U . . .
H02K H 0.169523 0.772545 0.917473 0.051 Uiso 1 1 calc R U . . .
C02C C 0.542(6) 0.8028(7) 0.787(3) 0.022(7) Uani 1 1 d . U . . .
F6 F 0.828(3) 0.4487(4) 0.1899(16) 0.021(3) Uani 1 1 d . U . . .
C02E C 0.047(6) 0.8638(8) 0.752(3) 0.023(6) Uani 1 1 d . U . . .
C02F C 0.593(6) 0.8145(7) 0.893(3) 0.025(3) Uani 1 1 d . U . . .
C02G C 1.026(6) 0.7395(8) 0.419(3) 0.027(7) Uani 1 1 d . U . . .
H02D H 0.921852 0.727844 0.442584 0.040 Uiso 1 1 calc R U . . .
H02E H 1.019026 0.759891 0.446284 0.040 Uiso 1 1 calc R U . . .
H02F H 1.147011 0.730647 0.450338 0.040 Uiso 1 1 calc R U . . .
C02H C 0.504(5) 0.9017(8) 0.642(3) 0.023(6) Uani 1 1 d . U . . .
C02I C -0.010(7) 0.8242(10) 0.617(4) 0.048(3) Uani 1 1 d . U . . .
C02K C -0.052(7) 0.8587(9) 0.441(4) 0.035(8) Uani 1 1 d . U . . .
H02L H 0.078478 0.853575 0.427153 0.042 Uiso 1 1 calc R U . . .
H02M H -0.107699 0.871817 0.380357 0.042 Uiso 1 1 calc R U . . .
C02L C 0.659(10) 0.8464(12) 1.086(4) 0.072(19) Uani 1 1 d . . . . .
H02P H 0.526520 0.843326 1.099650 0.087 Uiso 1 1 calc R U . . .
H02Q H 0.724022 0.858188 1.148409 0.087 Uiso 1 1 calc R U . . .
C02M C 0.006(5) 0.8537(10) 0.633(4) 0.037(9) Uani 1 1 d . U . . .
C02N C 0.184(7) 0.8968(9) 1.094(4) 0.038(9) Uani 1 1 d . U . . .
H02N H 0.052051 0.900522 1.108392 0.046 Uiso 1 1 calc R U . . .
H02O H 0.242884 0.883097 1.152307 0.046 Uiso 1 1 calc R U . . .
C02O C 0.372(8) 0.9313(11) 0.455(5) 0.051(12) Uani 1 1 d . U . . .
H02R H 0.236767 0.928326 0.462160 0.062 Uiso 1 1 calc R U . . .
H02S H 0.378550 0.942560 0.385483 0.062 Uiso 1 1 calc R U . . .
C02Q C 0.459(6) 0.9018(11) 0.443(3) 0.037(10) Uani 1 1 d . . . . .
H02T H 0.591941 0.904141 0.428421 0.045 Uiso 1 1 calc R U . . .
H02U H 0.388783 0.890928 0.379869 0.045 Uiso 1 1 calc R U . . .
C02R C 0.074(5) 0.8940(7) 0.783(3) 0.018(6) Uani 1 1 d . U . . .
C02S C 0.544(7) 0.8588(10) 0.780(4) 0.042(10) Uani 1 1 d . U . . .
O02T O 0.458(6) 0.9499(7) 0.550(3) 0.056(10) Uani 1 1 d . . . . .
C02V C 0.129(7) 0.9024(10) 0.895(4) 0.045(10) Uani 1 1 d . U . . .
Se1 Se 0.1064(7) 0.99062(11) 0.8099(4) 0.0454(11) Uani 1 1 d . . . . .
C02X C 0.545(6) 0.8880(8) 0.758(4) 0.032(8) Uani 1 1 d . U . . .
Se2 Se 0.5846(8) 0.98718(11) 0.7671(5) 0.0499(12) Uani 1 1 d . . . . .
F5 F 0.533(4) 0.4394(5) 0.224(2) 0.030(4) Uani 1 1 d . U . . .
C83 C 0.110(7) 0.9489(9) 0.824(4) 0.039(9) Uani 1 1 d . U . . .
C65 C 0.756(7) 0.8165(10) 1.082(4) 0.039(10) Uani 1 1 d . U . . .
H65A H 0.889852 0.819296 1.069611 0.047 Uiso 1 1 calc R U . . .
H65B H 0.754929 0.805925 1.153416 0.047 Uiso 1 1 calc R U . . .
C82 C 0.560(6) 0.9454(8) 0.744(3) 0.030(7) Uani 1 1 d . U . . .
C19 C 0.285(7) 0.9239(9) 1.101(4) 0.038(3) Uani 1 1 d . U . . .
H19A H 0.420416 0.919404 1.099867 0.046 Uiso 1 1 calc R U . . .
H19B H 0.272793 0.933070 1.174055 0.046 Uiso 1 1 calc R U . . .
C28 C 0.149(10) 0.9330(13) 0.910(5) 0.066(14) Uani 1 1 d . U . . .
C29 C 0.508(6) 0.9326(8) 0.642(4) 0.030(8) Uani 1 1 d . U . . .
C1 C 0.046(9) 0.9946(11) 0.651(5) 0.058(13) Uani 1 1 d . U . . .
H1A H 0.135473 0.983010 0.614040 0.087 Uiso 1 1 calc R U . . .
H1B H 0.053843 1.015559 0.630345 0.087 Uiso 1 1 calc R U . . .
H1C H -0.082999 0.987362 0.628044 0.087 Uiso 1 1 calc R U . . .
C35 C 0.620(6) 0.9880(11) 0.935(5) 0.058(14) Uani 1 1 d . . . . .
H35A H 0.751814 0.983487 0.962649 0.086 Uiso 1 1 calc R U . . .
H35B H 0.536783 0.973257 0.962518 0.086 Uiso 1 1 calc R U . . .
H35C H 0.587757 1.007803 0.960231 0.086 Uiso 1 1 calc R U . . .
B24 B 0.799(8) 1.0648(11) 0.757(5) 0.041(3) Uani 1 1 d . U . . .
B2 B 1.299(3) 0.8142(5) 0.259(2) 0.042(7) Uani 1 1 d D U . . .
F8 F 1.331(5) 0.8451(5) 0.283(3) 0.065(8) Uani 1 1 d D U . . .
F9 F 1.203(5) 0.8104(9) 0.148(3) 0.123(14) Uani 1 1 d D U . . .
F10 F 1.478(3) 0.7994(5) 0.266(3) 0.058(8) Uani 1 1 d D U . . .
F11 F 1.186(5) 0.8011(6) 0.335(3) 0.106(13) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C00I 1.80(2) . ?
Se01 C01B 1.93(3) . ?
Se02 C84 1.93(2) . ?
Se02 C00U 1.81(2) . ?
Se03 C01S 1.80(3) . ?
Se03 C02G 2.00(4) . ?
Se04 C024 1.86(3) . ?
Se04 C029 1.85(4) . ?
Se05 C01Z 1.83(3) . ?
Se05 C021 2.04(3) . ?
Se00 C01W 1.88(4) . ?
Se00 C02C 1.86(3) . ?
S007 C00U 1.74(3) . ?
S007 C016 1.76(2) . ?
S008 C00I 1.73(2) . ?
S008 C00V 1.78(3) . ?
S00A C01C 1.75(3) . ?
S00A C01Z 1.76(3) . ?
S00C C015 1.76(2) . ?
S00C C01S 1.73(3) . ?
S00D C02C 1.72(4) . ?
S00D C02S 1.72(5) . ?
S00E C024 1.68(4) . ?
S00E C02E 1.72(3) . ?
O1 C00T 1.37(3) . ?
O1 C31 1.44(3) . ?
F00G B01X 1.32(4) . ?
S00H C02R 1.69(3) . ?
S00H C83 1.81(5) . ?
C00I C010 1.46(3) . ?
O3 C00X 1.48(4) . ?
O3 C010 1.35(3) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
O4 C00Y 1.37(3) . ?
O4 C019 1.44(4) . ?
O5 C01A 1.30(3) . ?
O5 C01F 1.49(3) . ?
S00N C02X 1.75(4) . ?
S00N C82 1.72(4) . ?
O2 C011 1.39(3) . ?
O2 C017 1.41(4) . ?
F00Q B018 1.39(3) . ?
O00R C01D 1.33(3) . ?
O00R C01E 1.44(4) . ?
F7 B018 1.32(4) . ?
C00T C00U 1.43(4) . ?
C00T C011 1.39(3) . ?
C00V C00Y 1.39(4) . ?
C00V C01C 1.42(4) . ?
C00X H00A 0.9700 . ?
C00X H00B 0.9700 . ?
C00X C019 1.59(4) . ?
C00Y C010 1.37(3) . ?
O00Z C01G 1.37(3) . ?
O00Z C01Y 1.48(4) . ?
C011 C016 1.36(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C017 1.54(4) . ?
O013 C02F 1.36(4) . ?
O013 C65 1.46(5) . ?
F014 B01X 1.29(5) . ?
C015 C016 1.41(3) . ?
C015 C01A 1.46(4) . ?
C017 H01J 0.9700 . ?
C017 H01K 0.9700 . ?
B018 F6 1.43(3) . ?
B018 F5 1.38(4) . ?
C019 H01A 0.9700 . ?
C019 H01B 0.9700 . ?
C01A C01R 1.35(4) . ?
C01B H01C 0.9600 . ?
C01B H01D 0.9600 . ?
C01B H01E 0.9600 . ?
C01C C01D 1.39(4) . ?
C01D C01G 1.39(3) . ?
C01E H01F 0.9700 . ?
C01E H01G 0.9700 . ?
C01E C01Y 1.54(4) . ?
C01F H01L 0.9700 . ?
C01F H01M 0.9700 . ?
C01F C01P 1.52(4) . ?
C01G C01Z 1.37(4) . ?
F3 B24 1.54(6) . ?
F01L B01X 1.27(5) . ?
F4 B24 1.38(6) . ?
O67 C01P 1.45(4) . ?
O67 C01R 1.39(3) . ?
O01O C026 1.44(5) . ?
O01O C02I 1.34(6) . ?
C01P H01N 0.9700 . ?
C01P H01O 0.9700 . ?
F01Q B01X 1.56(5) . ?
C01R C01S 1.48(4) . ?
O01T C02K 1.48(5) . ?
O01T C02M 1.37(5) . ?
F2 B24 1.26(6) . ?
O01V C027 1.38(5) . ?
O01V C02L 1.42(6) . ?
C01W H01P 0.9600 . ?
C01W H01Q 0.9600 . ?
C01W H01R 0.9600 . ?
C01Y H01H 0.9700 . ?
C01Y H01I 0.9700 . ?
F1 B24 1.38(7) . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
O022 C02H 1.35(5) . ?
O022 C02Q 1.50(5) . ?
C024 C02I 1.49(6) . ?
O025 C02N 1.47(5) . ?
O025 C02V 1.38(6) . ?
C026 H02G 0.9700 . ?
C026 H02H 0.9700 . ?
C026 C02K 1.52(6) . ?
C027 C02F 1.39(5) . ?
C027 C02S 1.42(6) . ?
O66 C19 1.45(5) . ?
O66 C28 1.41(7) . ?
C029 H02I 0.9600 . ?
C029 H02J 0.9600 . ?
C029 H02K 0.9600 . ?
C02C C02F 1.37(5) . ?
C02E C02M 1.48(6) . ?
C02E C02R 1.39(5) . ?
C02G H02D 0.9600 . ?
C02G H02E 0.9600 . ?
C02G H02F 0.9600 . ?
C02H C02X 1.49(5) . ?
C02H C29 1.37(5) . ?
C02I C02M 1.32(6) . ?
C02K H02L 0.9700 . ?
C02K H02M 0.9700 . ?
C02L H02P 0.9700 . ?
C02L H02Q 0.9700 . ?
C02L C65 1.49(8) . ?
C02N H02N 0.9700 . ?
C02N H02O 0.9700 . ?
C02N C19 1.39(6) . ?
C02O H02R 0.9700 . ?
C02O H02S 0.9700 . ?
C02O C02Q 1.45(6) . ?
C02O O02T 1.46(6) . ?
C02Q H02T 0.9700 . ?
C02Q H02U 0.9700 . ?
C02R C02V 1.38(6) . ?
C02S C02X 1.32(5) . ?
O02T C29 1.34(5) . ?
C02V C28 1.37(7) . ?
Se1 C83 1.85(4) . ?
Se1 C1 1.89(6) . ?
Se2 C82 1.87(4) . ?
Se2 C35 1.98(6) . ?
C83 C28 1.24(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C82 C29 1.35(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
B2 F8 1.406(16) . ?
B2 F9 1.406(16) . ?
B2 F10 1.403(16) . ?
B2 F11 1.405(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00I Se01 C01B 96.9(11) . . ?
C00U Se02 C84 96.3(10) . . ?
C01S Se03 C02G 98.0(15) . . ?
C029 Se04 C024 96.9(17) . . ?
C01Z Se05 C021 98.2(12) . . ?
C02C Se00 C01W 97.7(15) . . ?
C00U S007 C016 91.6(12) . . ?
C00I S008 C00V 93.7(13) . . ?
C01C S00A C01Z 90.3(14) . . ?
C01S S00C C015 95.3(14) . . ?
C02S S00D C02C 92(2) . . ?
C024 S00E C02E 94.5(18) . . ?
C00T O1 C31 113.6(19) . . ?
C02R S00H C83 90.0(17) . . ?
S008 C00I Se01 128.1(15) . . ?
C010 C00I Se01 123.6(17) . . ?
C010 C00I S008 108.1(14) . . ?
C010 O3 C00X 108(2) . . ?
Se02 C84 H84A 109.5 . . ?
Se02 C84 H84B 109.5 . . ?
Se02 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C00Y O4 C019 108(2) . . ?
C01A O5 C01F 108(2) . . ?
C82 S00N C02X 94.2(19) . . ?
C011 O2 C017 110(2) . . ?
C01D O00R C01E 115(2) . . ?
O1 C00T C00U 123(2) . . ?
O1 C00T C011 123(2) . . ?
C011 C00T C00U 113(2) . . ?
S007 C00U Se02 128.7(16) . . ?
C00T C00U Se02 121.7(18) . . ?
C00T C00U S007 109.6(16) . . ?
C00Y C00V S008 108.7(18) . . ?
C00Y C00V C01C 130(2) . . ?
C01C C00V S008 121(2) . . ?
O3 C00X H00A 110.3 . . ?
O3 C00X H00B 110.3 . . ?
O3 C00X C019 107(3) . . ?
H00A C00X H00B 108.5 . . ?
C019 C00X H00A 110.3 . . ?
C019 C00X H00B 110.3 . . ?
O4 C00Y C00V 120(2) . . ?
C010 C00Y O4 125(2) . . ?
C010 C00Y C00V 115(2) . . ?
C01G O00Z C01Y 111(2) . . ?
O3 C010 C00I 120.0(18) . . ?
O3 C010 C00Y 126(2) . . ?
C00Y C010 C00I 114(2) . . ?
O2 C011 C00T 123(2) . . ?
C016 C011 O2 123(2) . . ?
C016 C011 C00T 114(2) . . ?
O1 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
O1 C31 C017 107(2) . . ?
H31A C31 H31B 108.5 . . ?
C017 C31 H31A 110.3 . . ?
C017 C31 H31B 110.3 . . ?
C02F O013 C65 116(3) . . ?
C016 C015 S00C 123.3(17) . . ?
C016 C015 C01A 128(2) . . ?
C01A C015 S00C 109.0(16) . . ?
C011 C016 S007 111.6(17) . . ?
C011 C016 C015 127(2) . . ?
C015 C016 S007 121.4(17) . . ?
O2 C017 C31 113(3) . . ?
O2 C017 H01J 108.9 . . ?
O2 C017 H01K 108.9 . . ?
C31 C017 H01J 108.9 . . ?
C31 C017 H01K 108.9 . . ?
H01J C017 H01K 107.7 . . ?
F00Q B018 F6 108(2) . . ?
F7 B018 F00Q 108(2) . . ?
F7 B018 F6 118(2) . . ?
F7 B018 F5 109(3) . . ?
F5 B018 F00Q 111(2) . . ?
F5 B018 F6 103(2) . . ?
O4 C019 C00X 107(3) . . ?
O4 C019 H01A 110.3 . . ?
O4 C019 H01B 110.3 . . ?
C00X C019 H01A 110.3 . . ?
C00X C019 H01B 110.3 . . ?
H01A C019 H01B 108.5 . . ?
O5 C01A C015 121(2) . . ?
O5 C01A C01R 127(3) . . ?
C01R C01A C015 111(2) . . ?
Se01 C01B H01C 109.5 . . ?
Se01 C01B H01D 109.5 . . ?
Se01 C01B H01E 109.5 . . ?
H01C C01B H01D 109.5 . . ?
H01C C01B H01E 109.5 . . ?
H01D C01B H01E 109.5 . . ?
C00V C01C S00A 120(2) . . ?
C01D C01C S00A 112(2) . . ?
C01D C01C C00V 128(3) . . ?
O00R C01D C01C 124(2) . . ?
O00R C01D C01G 122(3) . . ?
C01G C01D C01C 112(2) . . ?
O00R C01E H01F 110.3 . . ?
O00R C01E H01G 110.3 . . ?
O00R C01E C01Y 107(3) . . ?
H01F C01E H01G 108.6 . . ?
C01Y C01E H01F 110.3 . . ?
C01Y C01E H01G 110.3 . . ?
O5 C01F H01L 109.8 . . ?
O5 C01F H01M 109.8 . . ?
O5 C01F C01P 110(2) . . ?
H01L C01F H01M 108.2 . . ?
C01P C01F H01L 109.8 . . ?
C01P C01F H01M 109.8 . . ?
O00Z C01G C01D 124(2) . . ?
O00Z C01G C01Z 121(2) . . ?
C01Z C01G C01D 115(2) . . ?
C01R O67 C01P 107(2) . . ?
C02I O01O C026 109(3) . . ?
C01F C01P H01N 109.5 . . ?
C01F C01P H01O 109.5 . . ?
O67 C01P C01F 111(3) . . ?
O67 C01P H01N 109.5 . . ?
O67 C01P H01O 109.5 . . ?
H01N C01P H01O 108.1 . . ?
C01A C01R O67 125(3) . . ?
C01A C01R C01S 118(3) . . ?
O67 C01R C01S 116(2) . . ?
S00C C01S Se03 128(2) . . ?
C01R C01S Se03 126(2) . . ?
C01R C01S S00C 106(2) . . ?
C02M O01T C02K 106(3) . . ?
C027 O01V C02L 114(3) . . ?
Se00 C01W H01P 109.5 . . ?
Se00 C01W H01Q 109.5 . . ?
Se00 C01W H01R 109.5 . . ?
H01P C01W H01Q 109.5 . . ?
H01P C01W H01R 109.5 . . ?
H01Q C01W H01R 109.5 . . ?
F00G B01X F01Q 103(3) . . ?
F014 B01X F00G 117(4) . . ?
F014 B01X F01Q 93(3) . . ?
F01L B01X F00G 119(4) . . ?
F01L B01X F014 120(4) . . ?
F01L B01X F01Q 96(3) . . ?
O00Z C01Y C01E 110(3) . . ?
O00Z C01Y H01H 109.8 . . ?
O00Z C01Y H01I 109.8 . . ?
C01E C01Y H01H 109.8 . . ?
C01E C01Y H01I 109.8 . . ?
H01H C01Y H01I 108.2 . . ?
S00A C01Z Se05 124.2(17) . . ?
C01G C01Z Se05 125(2) . . ?
C01G C01Z S00A 110.4(19) . . ?
Se05 C021 H02A 109.5 . . ?
Se05 C021 H02B 109.5 . . ?
Se05 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C02H O022 C02Q 112(3) . . ?
S00E C024 Se04 128(2) . . ?
C02I C024 Se04 120(3) . . ?
C02I C024 S00E 110(3) . . ?
C02V O025 C02N 112(3) . . ?
O01O C026 H02G 109.7 . . ?
O01O C026 H02H 109.7 . . ?
O01O C026 C02K 110(4) . . ?
H02G C026 H02H 108.2 . . ?
C02K C026 H02G 109.7 . . ?
C02K C026 H02H 109.7 . . ?
O01V C027 C02F 121(4) . . ?
O01V C027 C02S 123(3) . . ?
C02F C027 C02S 115(4) . . ?
C28 O66 C19 113(4) . . ?
Se04 C029 H02I 109.5 . . ?
Se04 C029 H02J 109.5 . . ?
Se04 C029 H02K 109.5 . . ?
H02I C029 H02J 109.5 . . ?
H02I C029 H02K 109.5 . . ?
H02J C029 H02K 109.5 . . ?
S00D C02C Se00 125(2) . . ?
C02F C02C Se00 122(3) . . ?
C02F C02C S00D 114(2) . . ?
C02M C02E S00E 107(3) . . ?
C02R C02E S00E 129(3) . . ?
C02R C02E C02M 123(3) . . ?
O013 C02F C027 122(3) . . ?
O013 C02F C02C 127(3) . . ?
C02C C02F C027 110(3) . . ?
Se03 C02G H02D 109.5 . . ?
Se03 C02G H02E 109.5 . . ?
Se03 C02G H02F 109.5 . . ?
H02D C02G H02E 109.5 . . ?
H02D C02G H02F 109.5 . . ?
H02E C02G H02F 109.5 . . ?
O022 C02H C02X 121(3) . . ?
O022 C02H C29 125(4) . . ?
C29 C02H C02X 114(3) . . ?
O01O C02I C024 118(4) . . ?
C02M C02I O01O 129(5) . . ?
C02M C02I C024 111(4) . . ?
O01T C02K C026 112(4) . . ?
O01T C02K H02L 109.2 . . ?
O01T C02K H02M 109.2 . . ?
C026 C02K H02L 109.2 . . ?
C026 C02K H02M 109.2 . . ?
H02L C02K H02M 107.9 . . ?
O01V C02L H02P 109.3 . . ?
O01V C02L H02Q 109.3 . . ?
O01V C02L C65 112(5) . . ?
H02P C02L H02Q 107.9 . . ?
C65 C02L H02P 109.3 . . ?
C65 C02L H02Q 109.3 . . ?
O01T C02M C02E 119(4) . . ?
C02I C02M O01T 124(4) . . ?
C02I C02M C02E 116(4) . . ?
O025 C02N H02N 109.2 . . ?
O025 C02N H02O 109.2 . . ?
H02N C02N H02O 107.9 . . ?
C19 C02N O025 112(4) . . ?
C19 C02N H02N 109.2 . . ?
C19 C02N H02O 109.2 . . ?
H02R C02O H02S 107.3 . . ?
C02Q C02O H02R 108.2 . . ?
C02Q C02O H02S 108.2 . . ?
C02Q C02O O02T 116(4) . . ?
O02T C02O H02R 108.2 . . ?
O02T C02O H02S 108.2 . . ?
O022 C02Q H02T 109.9 . . ?
O022 C02Q H02U 109.9 . . ?
C02O C02Q O022 109(3) . . ?
C02O C02Q H02T 109.9 . . ?
C02O C02Q H02U 109.9 . . ?
H02T C02Q H02U 108.3 . . ?
C02E C02R S00H 128(3) . . ?
C02V C02R S00H 110(3) . . ?
C02V C02R C02E 122(3) . . ?
C027 C02S S00D 108(3) . . ?
C02X C02S S00D 126(4) . . ?
C02X C02S C027 124(4) . . ?
C29 O02T C02O 110(4) . . ?
C02R C02V O025 125(4) . . ?
C28 C02V O025 121(5) . . ?
C28 C02V C02R 114(4) . . ?
C83 Se1 C1 100(2) . . ?
C02H C02X S00N 105(2) . . ?
C02S C02X S00N 130(4) . . ?
C02S C02X C02H 125(4) . . ?
C82 Se2 C35 99.6(19) . . ?
S00H C83 Se1 120(2) . . ?
C28 C83 S00H 110(4) . . ?
C28 C83 Se1 129(4) . . ?
O013 C65 C02L 108(4) . . ?
O013 C65 H65A 110.0 . . ?
O013 C65 H65B 110.0 . . ?
C02L C65 H65A 110.0 . . ?
C02L C65 H65B 110.0 . . ?
H65A C65 H65B 108.4 . . ?
S00N C82 Se2 124(2) . . ?
C29 C82 S00N 112(3) . . ?
C29 C82 Se2 124(3) . . ?
O66 C19 H19A 108.2 . . ?
O66 C19 H19B 108.2 . . ?
C02N C19 O66 116(4) . . ?
C02N C19 H19A 108.2 . . ?
C02N C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C02V C28 O66 123(5) . . ?
C83 C28 O66 121(5) . . ?
C83 C28 C02V 116(6) . . ?
O02T C29 C02H 125(4) . . ?
O02T C29 C82 120(4) . . ?
C82 C29 C02H 115(4) . . ?
Se1 C1 H1A 109.5 . . ?
Se1 C1 H1B 109.5 . . ?
Se1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Se2 C35 H35A 109.5 . . ?
Se2 C35 H35B 109.5 . . ?
Se2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F4 B24 F3 106(4) . . ?
F2 B24 F3 97(4) . . ?
F2 B24 F4 113(5) . . ?
F2 B24 F1 127(5) . . ?
F1 B24 F3 103(4) . . ?
F1 B24 F4 108(4) . . ?
F8 B2 F9 111(2) . . ?
F10 B2 F8 109.0(18) . . ?
F10 B2 F9 108(2) . . ?
F10 B2 F11 109.9(18) . . ?
F11 B2 F8 110.4(18) . . ?
F11 B2 F9 108(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se01 C00I C010 O3 3(4) . . . . ?
Se01 C00I C010 C00Y -178(2) . . . . ?
Se04 C024 C02I O01O 19(6) . . . . ?
Se04 C024 C02I C02M -174(3) . . . . ?
Se00 C02C C02F O013 9(6) . . . . ?
Se00 C02C C02F C027 177(3) . . . . ?
S008 C00I C010 O3 178.6(19) . . . . ?
S008 C00I C010 C00Y -2(3) . . . . ?
S008 C00V C00Y O4 -177(2) . . . . ?
S008 C00V C00Y C010 4(3) . . . . ?
S008 C00V C01C S00A 175.0(18) . . . . ?
S008 C00V C01C C01D 4(5) . . . . ?
S00A C01C C01D O00R 174(2) . . . . ?
S00A C01C C01D C01G 8(3) . . . . ?
S00C C015 C016 S007 -177.0(16) . . . . ?
S00C C015 C016 C011 -3(4) . . . . ?
S00C C015 C01A O5 179(2) . . . . ?
S00C C015 C01A C01R -5(3) . . . . ?
S00D C02C C02F O013 -172(3) . . . . ?
S00D C02C C02F C027 -4(5) . . . . ?
S00D C02S C02X S00N -173(3) . . . . ?
S00D C02S C02X C02H 2(7) . . . . ?
S00E C024 C02I O01O -175(3) . . . . ?
S00E C024 C02I C02M -8(5) . . . . ?
S00E C02E C02M O01T 176(3) . . . . ?
S00E C02E C02M C02I 6(5) . . . . ?
S00E C02E C02R S00H 178(2) . . . . ?
S00E C02E C02R C02V -5(6) . . . . ?
O1 C00T C00U Se02 1(4) . . . . ?
O1 C00T C00U S007 -179(2) . . . . ?
O1 C00T C011 O2 -4(5) . . . . ?
O1 C00T C011 C016 -178(3) . . . . ?
O1 C31 C017 O2 -64(3) . . . . ?
S00H C02R C02V O025 -175(4) . . . . ?
S00H C02R C02V C28 -2(6) . . . . ?
S00H C83 C28 O66 173(4) . . . . ?
S00H C83 C28 C02V -1(8) . . . . ?
C00I S008 C00V C00Y -4(2) . . . . ?
C00I S008 C00V C01C -180(3) . . . . ?
O3 C00X C019 O4 -71(3) . . . . ?
C84 Se02 C00U S007 7(2) . . . . ?
C84 Se02 C00U C00T -173(2) . . . . ?
O4 C00Y C010 C00I 179(2) . . . . ?
O4 C00Y C010 O3 -2(4) . . . . ?
O5 C01A C01R O67 -6(5) . . . . ?
O5 C01A C01R C01S -178(3) . . . . ?
O5 C01F C01P O67 66(3) . . . . ?
S00N C82 C29 C02H 0(5) . . . . ?
S00N C82 C29 O02T 177(4) . . . . ?
O2 C011 C016 S007 -178(2) . . . . ?
O2 C011 C016 C015 8(5) . . . . ?
O00R C01D C01G O00Z 7(5) . . . . ?
O00R C01D C01G C01Z -172(3) . . . . ?
O00R C01E C01Y O00Z 65(3) . . . . ?
C00T O1 C31 C017 42(3) . . . . ?
C00T C011 C016 S007 -5(3) . . . . ?
C00T C011 C016 C015 -179(3) . . . . ?
C00U S007 C016 C011 4(2) . . . . ?
C00U S007 C016 C015 178(2) . . . . ?
C00U C00T C011 O2 177(3) . . . . ?
C00U C00T C011 C016 3(4) . . . . ?
C00V S008 C00I Se01 179(2) . . . . ?
C00V S008 C00I C010 4(2) . . . . ?
C00V C00Y C010 C00I -1(4) . . . . ?
C00V C00Y C010 O3 178(3) . . . . ?
C00V C01C C01D O00R -14(5) . . . . ?
C00V C01C C01D C01G 179(3) . . . . ?
C00X O3 C010 C00I 163(2) . . . . ?
C00X O3 C010 C00Y -16(4) . . . . ?
C00Y O4 C019 C00X 52(3) . . . . ?
C00Y C00V C01C S00A 0(5) . . . . ?
C00Y C00V C01C C01D -170(3) . . . . ?
O00Z C01G C01Z Se05 -1(4) . . . . ?
O00Z C01G C01Z S00A -179(2) . . . . ?
C010 O3 C00X C019 49(3) . . . . ?
C011 O2 C017 C31 48(4) . . . . ?
C011 C00T C00U Se02 -180(2) . . . . ?
C011 C00T C00U S007 0(3) . . . . ?
C31 O1 C00T C00U 166(3) . . . . ?
C31 O1 C00T C011 -12(4) . . . . ?
C015 S00C C01S Se03 179(2) . . . . ?
C015 S00C C01S C01R 1(2) . . . . ?
C015 C01A C01R O67 178(3) . . . . ?
C015 C01A C01R C01S 6(4) . . . . ?
C016 S007 C00U Se02 178(2) . . . . ?
C016 S007 C00U C00T -2(2) . . . . ?
C016 C015 C01A O5 2(5) . . . . ?
C016 C015 C01A C01R 178(3) . . . . ?
C017 O2 C011 C00T -15(4) . . . . ?
C017 O2 C011 C016 158(3) . . . . ?
C019 O4 C00Y C00V 161(3) . . . . ?
C019 O4 C00Y C010 -19(4) . . . . ?
C01A O5 C01F C01P -49(3) . . . . ?
C01A C015 C016 S007 0(4) . . . . ?
C01A C015 C016 C011 173(3) . . . . ?
C01A C01R C01S Se03 177(3) . . . . ?
C01A C01R C01S S00C -4(4) . . . . ?
C01B Se01 C00I S008 12(2) . . . . ?
C01B Se01 C00I C010 -173(2) . . . . ?
C01C S00A C01Z Se05 -174(2) . . . . ?
C01C S00A C01Z C01G 4(2) . . . . ?
C01C C00V C00Y O4 -2(5) . . . . ?
C01C C00V C00Y C010 179(3) . . . . ?
C01C C01D C01G O00Z 174(3) . . . . ?
C01C C01D C01G C01Z -5(4) . . . . ?
C01D O00R C01E C01Y -48(3) . . . . ?
C01D C01G C01Z Se05 178(2) . . . . ?
C01D C01G C01Z S00A 0(3) . . . . ?
C01E O00R C01D C01C -150(3) . . . . ?
C01E O00R C01D C01G 14(4) . . . . ?
C01F O5 C01A C015 -163(3) . . . . ?
C01F O5 C01A C01R 22(4) . . . . ?
C01G O00Z C01Y C01E -45(3) . . . . ?
O67 C01R C01S Se03 5(4) . . . . ?
O67 C01R C01S S00C -177(2) . . . . ?
O01O C026 C02K O01T -64(4) . . . . ?
O01O C02I C02M O01T -3(8) . . . . ?
O01O C02I C02M C02E 166(4) . . . . ?
C01P O67 C01R C01A 19(4) . . . . ?
C01P O67 C01R C01S -169(3) . . . . ?
C01R O67 C01P C01F -47(3) . . . . ?
C01S S00C C015 C016 180(2) . . . . ?
C01S S00C C015 C01A 3(2) . . . . ?
O01V C027 C02F O013 -13(6) . . . . ?
O01V C027 C02F C02C 179(4) . . . . ?
O01V C027 C02S S00D 180(3) . . . . ?
O01V C027 C02S C02X 11(8) . . . . ?
O01V C02L C65 O013 -60(6) . . . . ?
C01W Se00 C02C S00D 10(3) . . . . ?
C01W Se00 C02C C02F -171(3) . . . . ?
C01Y O00Z C01G C01D 10(4) . . . . ?
C01Y O00Z C01G C01Z -171(3) . . . . ?
C01Z S00A C01C C00V -179(3) . . . . ?
C01Z S00A C01C C01D -7(3) . . . . ?
C021 Se05 C01Z S00A -11(2) . . . . ?
C021 Se05 C01Z C01G 171(3) . . . . ?
O022 C02H C02X S00N 179(3) . . . . ?
O022 C02H C02X C02S 3(7) . . . . ?
O022 C02H C29 O02T 2(7) . . . . ?
O022 C02H C29 C82 179(4) . . . . ?
C024 S00E C02E C02M -9(3) . . . . ?
C024 S00E C02E C02R 180(4) . . . . ?
C024 C02I C02M O01T -168(4) . . . . ?
C024 C02I C02M C02E 1(6) . . . . ?
O025 C02N C19 O66 53(5) . . . . ?
O025 C02V C28 O66 2(9) . . . . ?
O025 C02V C28 C83 176(5) . . . . ?
C026 O01O C02I C024 155(4) . . . . ?
C026 O01O C02I C02M -10(7) . . . . ?
C027 O01V C02L C65 45(6) . . . . ?
C027 C02S C02X S00N -6(8) . . . . ?
C027 C02S C02X C02H 169(4) . . . . ?
C029 Se04 C024 S00E 17(3) . . . . ?
C029 Se04 C024 C02I 180(4) . . . . ?
C02C S00D C02S C027 9(4) . . . . ?
C02C S00D C02S C02X 177(5) . . . . ?
C02E S00E C024 Se04 175(3) . . . . ?
C02E S00E C024 C02I 10(3) . . . . ?
C02E C02R C02V O025 7(7) . . . . ?
C02E C02R C02V C28 180(5) . . . . ?
C02F O013 C65 C02L 40(6) . . . . ?
C02F C027 C02S S00D -13(5) . . . . ?
C02F C027 C02S C02X 178(4) . . . . ?
C02G Se03 C01S S00C -14(3) . . . . ?
C02G Se03 C01S C01R 164(3) . . . . ?
C02H O022 C02Q C02O -43(5) . . . . ?
C02I O01O C026 C02K 40(5) . . . . ?
C02K O01T C02M C02E 173(3) . . . . ?
C02K O01T C02M C02I -18(5) . . . . ?
C02L O01V C027 C02F -8(7) . . . . ?
C02L O01V C027 C02S 158(5) . . . . ?
C02M O01T C02K C026 49(4) . . . . ?
C02M C02E C02R S00H 8(6) . . . . ?
C02M C02E C02R C02V -174(4) . . . . ?
C02N O025 C02V C02R -165(4) . . . . ?
C02N O025 C02V C28 22(7) . . . . ?
C02O O02T C29 C02H 8(7) . . . . ?
C02O O02T C29 C82 -169(4) . . . . ?
C02Q O022 C02H C02X -168(4) . . . . ?
C02Q O022 C02H C29 17(6) . . . . ?
C02Q C02O O02T C29 -39(6) . . . . ?
C02R S00H C83 Se1 -178(3) . . . . ?
C02R S00H C83 C28 0(5) . . . . ?
C02R C02E C02M O01T -12(5) . . . . ?
C02R C02E C02M C02I 178(4) . . . . ?
C02R C02V C28 O66 -172(5) . . . . ?
C02R C02V C28 C83 2(8) . . . . ?
C02S S00D C02C Se00 176(3) . . . . ?
C02S S00D C02C C02F -3(3) . . . . ?
C02S C027 C02F O013 180(4) . . . . ?
C02S C027 C02F C02C 11(6) . . . . ?
O02T C02O C02Q O022 57(6) . . . . ?
C02V O025 C02N C19 -48(6) . . . . ?
Se1 C83 C28 O66 -9(10) . . . . ?
Se1 C83 C28 C02V 177(4) . . . . ?
C02X S00N C82 Se2 179(3) . . . . ?
C02X S00N C82 C29 -3(4) . . . . ?
C02X C02H C29 O02T -174(4) . . . . ?
C02X C02H C29 C82 4(6) . . . . ?
Se2 C82 C29 C02H 178(3) . . . . ?
Se2 C82 C29 O02T -4(7) . . . . ?
C83 S00H C02R C02E 179(4) . . . . ?
C83 S00H C02R C02V 1(3) . . . . ?
C65 O013 C02F C027 -5(6) . . . . ?
C65 O013 C02F C02C 161(4) . . . . ?
C82 S00N C02X C02H 4(3) . . . . ?
C82 S00N C02X C02S -179(5) . . . . ?
C19 O66 C28 C02V 1(8) . . . . ?
C19 O66 C28 C83 -173(5) . . . . ?
C28 O66 C19 C02N -29(6) . . . . ?
C29 C02H C02X S00N -6(4) . . . . ?
C29 C02H C02X C02S 178(5) . . . . ?
C1 Se1 C83 S00H -5(4) . . . . ?
C1 Se1 C83 C28 177(6) . . . . ?
C35 Se2 C82 S00N -11(3) . . . . ?
C35 Se2 C82 C29 171(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;


# start Validation Reply Form
_vrf_SHFSU01_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_DIFMN02_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT080_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: Maximum Shift/Error ............................       1.81 Why ? 
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT203_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: Negative Isotropic ADP for C84       ...........     -0.001 Report
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT211_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: ADP of Atom Se04      is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT217_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: Incomplete U(aniso) Data for ...................       C00Y Check 
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT902_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT924_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: The Reported and Calculated Rho(min) Differ by .       4.34 eA-3  
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT925_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: The Reported and Calculated Rho(max) Differ by .       6.49 eA-3  
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT097_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.49 eA-3  
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT098_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -4.34 eA-3  
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT196_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: No TEMP record and _measurement_temperature .NE.        293 Degree
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT212_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: ADP of Atom F11       is N.P.D. or (nearly) 2D .     Please Check 
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT214_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: Atom F10       (Anion/Solvent) ADP max/min Ratio        5.2 prolat
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT220_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: NonSolvent   Resd 2 Se   Ueq(max)/Ueq(min) Range        6.2 Ratio 
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
_vrf_PLAT341_20221012_2oseme_bf4_150_3nd 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04889 Ang.  
RESPONSE:This dimerization can be attributed to the
 instability of the 1D electronic structure. 
A complete phase transition would not 
have occurred at the temperatures measured.
;
# end Validation Reply Form