# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_muhma23_0m
_database_code_depnum_ccdc_archive 'CCDC 2218507'
loop_
_audit_author_name
_audit_author_address
'Johannes Stephan'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-07-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_muhma23_0m          
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: poor crystal quality (thin needle)
;
# Added during the CSD deposition process: Wednesday 09 November 2022 12:58 PM
# end Validation Reply Form


#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H69 Ga3 P2 Ru, C6 H14'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C62 H83 Ga3 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1200.46
_chemical_compound_source        'see text'

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'
Ga Ga 0.2307 1.6083 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   19.841(3)
_cell_length_b                   12.724(2)
_cell_length_c                   22.940(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.625(7)
_cell_angle_gamma                90
_cell_volume                     5709.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      2.1841
_cell_measurement_theta_max      24.5169
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.059
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2488
_exptl_absorpt_coefficient_mu    1.753
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.5984
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Johannes Stephan
scanspeed                           19.00 s per frame
dx                                  54.941 mm
XXXX frames measured in XYZ data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            226471
_diffrn_reflns_av_R_equivalents  0.1954
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10838
# number of observed reflections (> n sig(I))
_reflns_number_gt                6979
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0317P)²+16.9427P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         10838
_refine_ls_number_parameters     630
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.114

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.48216(2) 0.23170(3) 0.22874(2) 1.000 0.0153(1) d . . .
Ga1 Ga Uani 0.58116(3) 0.13093(5) 0.21792(3) 1.000 0.0275(2) d . . .
Ga2 Ga Uani 0.54379(3) 0.32323(5) 0.30965(2) 1.000 0.0234(2) d . . .
Ga3 Ga Uani 0.49151(3) 0.32460(4) 0.14083(2) 1.000 0.0239(2) d . . .
P1 P Uani 0.42768(6) 0.08450(10) 0.24742(5) 1.000 0.0170(4) d . . .
P2 P Uani 0.38191(6) 0.30842(10) 0.23790(5) 1.000 0.0170(4) d . . .
C1 C Uani 0.4018(2) -0.0172(4) 0.1908(2) 1.000 0.0190(17) d . . .
C2 C Uani 0.4237(2) -0.0093(4) 0.1359(2) 1.000 0.0228(17) d . . .
C3 C Uani 0.4045(3) -0.0835(4) 0.0927(2) 1.000 0.0283(17) d . . .
C4 C Uani 0.3637(3) -0.1668(4) 0.1019(2) 1.000 0.0294(17) d . . .
C5 C Uani 0.3396(2) -0.1755(4) 0.1551(2) 1.000 0.0263(17) d . . .
C6 C Uani 0.3584(2) -0.1008(4) 0.1990(2) 1.000 0.0231(17) d . . .
C7 C Uani 0.3416(2) 0.1143(4) 0.2668(2) 1.000 0.0194(17) d . . .
C8 C Uani 0.3385(2) 0.2269(4) 0.2870(2) 1.000 0.0214(17) d . . .
C9 C Uani 0.3760(2) 0.4411(4) 0.2666(2) 1.000 0.0191(17) d . . .
C10 C Uani 0.3339(2) 0.4682(4) 0.3081(2) 1.000 0.0239(17) d . . .
C11 C Uani 0.3278(3) 0.5719(4) 0.3246(2) 1.000 0.0298(17) d . . .
C12 C Uani 0.3617(3) 0.6498(4) 0.3001(2) 1.000 0.0333(17) d . . .
C13 C Uani 0.4045(3) 0.6252(4) 0.2598(2) 1.000 0.0321(17) d . . .
C14 C Uani 0.4121(3) 0.5213(4) 0.2445(2) 1.000 0.0232(17) d . . .
C15 C Uani 0.3108(2) 0.3154(4) 0.1741(2) 1.000 0.0181(17) d . . .
C16 C Uani 0.3094(3) 0.2451(4) 0.1274(2) 1.000 0.0227(17) d . . .
C17 C Uani 0.2539(3) 0.2427(4) 0.0817(2) 1.000 0.0294(17) d . . .
C18 C Uani 0.1993(3) 0.3095(4) 0.0820(2) 1.000 0.0304(19) d . . .
C19 C Uani 0.2007(3) 0.3817(4) 0.1274(2) 1.000 0.0276(17) d . . .
C20 C Uani 0.2557(2) 0.3842(4) 0.1727(2) 1.000 0.0223(17) d . . .
C21 C Uani 0.4627(2) 0.0025(4) 0.3124(2) 1.000 0.0214(17) d . . .
C22 C Uani 0.4769(3) 0.0519(4) 0.3665(2) 1.000 0.0333(19) d . . .
C23 C Uani 0.4995(3) -0.0029(5) 0.4176(2) 1.000 0.041(2) d . . .
C24 C Uani 0.5103(3) -0.1096(4) 0.4161(2) 1.000 0.033(2) d . . .
C25 C Uani 0.4984(3) -0.1602(4) 0.3633(2) 1.000 0.0324(19) d . . .
C26 C Uani 0.4747(3) -0.1053(4) 0.3113(2) 1.000 0.0279(17) d . . .
C27 C Uani 0.6740(3) 0.0990(4) 0.1741(3) 1.000 0.0326(19) d . . .
C28 C Uani 0.7022(3) 0.1816(5) 0.1378(3) 1.000 0.044(2) d . . .
C29 C Uani 0.6275(3) 0.0170(5) 0.1520(2) 1.000 0.0338(19) d . . .
C30 C Uani 0.5960(3) -0.0028(5) 0.0892(2) 1.000 0.048(3) d . . .
C31 C Uani 0.6187(3) -0.0478(4) 0.2017(2) 1.000 0.0305(19) d . . .
C32 C Uani 0.5802(3) -0.1482(4) 0.1981(3) 1.000 0.043(2) d . . .
C33 C Uani 0.6601(3) -0.0064(4) 0.2528(2) 1.000 0.0306(17) d . . .
C34 C Uani 0.6694(3) -0.0537(5) 0.3132(2) 1.000 0.042(2) d . . .
C35 C Uani 0.6950(3) 0.0842(4) 0.2359(2) 1.000 0.0298(17) d . . .
C36 C Uani 0.7517(3) 0.1430(5) 0.2738(3) 1.000 0.041(2) d . . .
C37 C Uani 0.5975(3) 0.4733(4) 0.3551(2) 1.000 0.0255(17) d . . .
C38 C Uani 0.6475(2) 0.3928(4) 0.3575(2) 1.000 0.0252(17) d . . .
C39 C Uani 0.6310(3) 0.3116(4) 0.3950(2) 1.000 0.0276(17) d . . .
C40 C Uani 0.6704(3) 0.2125(5) 0.4103(2) 1.000 0.0376(19) d . . .
C41 C Uani 0.5702(3) 0.3427(4) 0.4160(2) 1.000 0.0285(17) d . . .
C42 C Uani 0.5361(3) 0.2830(4) 0.4598(2) 1.000 0.0340(19) d . . .
C43 C Uani 0.5496(2) 0.4416(4) 0.3915(2) 1.000 0.0243(17) d . . .
C44 C Uani 0.4920(3) 0.5067(4) 0.4063(2) 1.000 0.0325(19) d . . .
C45 C Uani 0.7093(3) 0.3958(5) 0.3273(3) 1.000 0.039(2) d . . .
C46 C Uani 0.5971(3) 0.5761(4) 0.3232(2) 1.000 0.0338(17) d . . .
C47 C Uani 0.5015(3) 0.5002(4) 0.1012(2) 1.000 0.0296(17) d . . .
C48 C Uani 0.5175(3) 0.5963(4) 0.1391(3) 1.000 0.040(2) d . . .
C49 C Uani 0.5514(3) 0.4338(4) 0.0830(2) 1.000 0.0307(19) d . . .
C50 C Uani 0.5172(3) 0.3545(4) 0.0472(2) 1.000 0.0292(16) d U . .
C51 C Uani 0.4451(3) 0.3714(4) 0.0423(2) 1.000 0.0282(17) d . . .
C52 C Uani 0.3909(3) 0.3072(5) 0.0049(2) 1.000 0.041(2) d . . .
C53 C Uani 0.4359(3) 0.4618(4) 0.0760(2) 1.000 0.0263(17) d . . .
C54 C Uani 0.3685(3) 0.5131(5) 0.0803(2) 1.000 0.036(2) d . . .
C55 C Uani 0.5484(3) 0.2726(5) 0.0123(2) 1.000 0.043(2) d . . .
C56 C Uani 0.6275(3) 0.4508(5) 0.0985(3) 1.000 0.044(2) d . . .
C57 C Uani 0.3039(3) 0.0638(5) 0.5136(3) 1.000 0.057(3) d . . .
C58 C Uani 0.3134(4) 0.1524(5) 0.4722(3) 1.000 0.057(3) d . . .
C59 C Uani 0.3145(3) 0.2598(5) 0.5006(3) 1.000 0.050(3) d . . .
C60 C Uani 0.3251(3) 0.3492(5) 0.4611(3) 1.000 0.050(3) d . . .
C61 C Uani 0.3283(3) 0.4593(6) 0.4893(3) 1.000 0.057(3) d . . .
C62 C Uani 0.2630(4) 0.4928(6) 0.5083(3) 1.000 0.061(3) d . . .
H7AB H Uiso 0.33256 0.06650 0.29864 1.000 0.0230 c RU . .
H2 H Uiso 0.45205 0.04765 0.12856 1.000 0.0270 c RU . .
H8AB H Uiso 0.29030 0.24950 0.28447 1.000 0.0250 c RU . .
H3 H Uiso 0.41979 -0.07687 0.05579 1.000 0.0340 c RU . .
H4 H Uiso 0.35207 -0.21836 0.07202 1.000 0.0350 c RU . .
H5 H Uiso 0.31042 -0.23204 0.16148 1.000 0.0320 c RU . .
H6 H Uiso 0.34147 -0.10652 0.23521 1.000 0.0280 c RU . .
H7A H Uiso 0.30582 0.10231 0.23179 1.000 0.0230 c RU . .
H8A H Uiso 0.36161 0.23405 0.32850 1.000 0.0250 c RU . .
H10 H Uiso 0.30959 0.41491 0.32478 1.000 0.0290 c RU . .
H11 H Uiso 0.29999 0.58914 0.35309 1.000 0.0360 c RU . .
H12 H Uiso 0.35597 0.72105 0.31065 1.000 0.0400 c RU . .
H13 H Uiso 0.42819 0.67920 0.24304 1.000 0.0380 c RU . .
H14 H Uiso 0.44275 0.50437 0.21827 1.000 0.0280 c RU . .
H16 H Uiso 0.34672 0.19859 0.12674 1.000 0.0280 c RU . .
H17 H Uiso 0.25351 0.19461 0.04996 1.000 0.0350 c RU . .
H18 H Uiso 0.16082 0.30608 0.05121 1.000 0.0360 c RU . .
H19 H Uiso 0.16383 0.42929 0.12720 1.000 0.0330 c RU . .
H20 H Uiso 0.25619 0.43385 0.20367 1.000 0.0270 c RU . .
H22 H Uiso 0.47094 0.12582 0.36858 1.000 0.0400 c RU . .
H23 H Uiso 0.50768 0.03317 0.45433 1.000 0.0490 c RU . .
H24 H Uiso 0.52599 -0.14728 0.45151 1.000 0.0400 c RU . .
H25 H Uiso 0.50630 -0.23371 0.36175 1.000 0.0390 c RU . .
H26 H Uiso 0.46660 -0.14187 0.27474 1.000 0.0340 c RU . .
H28A H Uiso 0.74863 0.16212 0.13278 1.000 0.0660 c RU . .
H28B H Uiso 0.70323 0.24948 0.15816 1.000 0.0660 c RU . .
H28C H Uiso 0.67303 0.18694 0.09901 1.000 0.0660 c RU . .
H30A H Uiso 0.63011 -0.03365 0.06801 1.000 0.0710 c RU . .
H30B H Uiso 0.57965 0.06376 0.07047 1.000 0.0710 c RU . .
H30C H Uiso 0.55746 -0.05136 0.08803 1.000 0.0710 c RU . .
H32A H Uiso 0.60490 -0.20198 0.17953 1.000 0.0650 c RU . .
H32B H Uiso 0.53474 -0.13793 0.17444 1.000 0.0650 c RU . .
H32C H Uiso 0.57535 -0.17108 0.23801 1.000 0.0650 c RU . .
H34A H Uiso 0.68967 -0.12381 0.31220 1.000 0.0630 c RU . .
H34B H Uiso 0.62491 -0.05944 0.32611 1.000 0.0630 c RU . .
H34C H Uiso 0.69971 -0.00900 0.34082 1.000 0.0630 c RU . .
H36A H Uiso 0.79472 0.10444 0.27513 1.000 0.0620 c RU . .
H36B H Uiso 0.74137 0.14996 0.31388 1.000 0.0620 c RU . .
H36C H Uiso 0.75615 0.21303 0.25699 1.000 0.0620 c RU . .
H40A H Uiso 0.71678 0.22983 0.42998 1.000 0.0560 c RU . .
H40B H Uiso 0.67263 0.17260 0.37418 1.000 0.0560 c RU . .
H40C H Uiso 0.64758 0.17013 0.43696 1.000 0.0560 c RU . .
H42A H Uiso 0.54992 0.31302 0.49932 1.000 0.0500 c RU . .
H42B H Uiso 0.54978 0.20901 0.46006 1.000 0.0500 c RU . .
H42C H Uiso 0.48633 0.28830 0.44843 1.000 0.0500 c RU . .
H44A H Uiso 0.50811 0.54868 0.44171 1.000 0.0490 c RU . .
H44B H Uiso 0.45483 0.46046 0.41382 1.000 0.0490 c RU . .
H44C H Uiso 0.47519 0.55348 0.37314 1.000 0.0490 c RU . .
H45A H Uiso 0.72936 0.46629 0.33107 1.000 0.0590 c RU . .
H45B H Uiso 0.69558 0.37847 0.28539 1.000 0.0590 c RU . .
H45C H Uiso 0.74301 0.34445 0.34586 1.000 0.0590 c RU . .
H46A H Uiso 0.61973 0.62971 0.35037 1.000 0.0510 c RU . .
H46B H Uiso 0.54977 0.59743 0.30883 1.000 0.0510 c RU . .
H46C H Uiso 0.62148 0.56854 0.28969 1.000 0.0510 c RU . .
H48A H Uiso 0.54622 0.64412 0.12044 1.000 0.0600 c RU . .
H48B H Uiso 0.54182 0.57559 0.17818 1.000 0.0600 c RU . .
H48C H Uiso 0.47482 0.63195 0.14348 1.000 0.0600 c RU . .
H52A H Uiso 0.39487 0.31545 -0.03684 1.000 0.0610 c RU . .
H52B H Uiso 0.34569 0.33123 0.01111 1.000 0.0610 c RU . .
H52C H Uiso 0.39673 0.23303 0.01610 1.000 0.0610 c RU . .
H54A H Uiso 0.35896 0.56826 0.05026 1.000 0.0540 c RU . .
H54B H Uiso 0.37055 0.54402 0.11967 1.000 0.0540 c RU . .
H54C H Uiso 0.33203 0.46024 0.07375 1.000 0.0540 c RU . .
H55A H Uiso 0.54457 0.29552 -0.02892 1.000 0.0640 c RU . .
H55B H Uiso 0.52426 0.20579 0.01385 1.000 0.0640 c RU . .
H55C H Uiso 0.59677 0.26335 0.02930 1.000 0.0640 c RU . .
H56A H Uiso 0.64043 0.51263 0.07740 1.000 0.0660 c RU . .
H56B H Uiso 0.65146 0.38882 0.08687 1.000 0.0660 c RU . .
H56C H Uiso 0.64005 0.46186 0.14117 1.000 0.0660 c RU . .
H57A H Uiso 0.30253 -0.00320 0.49237 1.000 0.0850 c RU . .
H57B H Uiso 0.26084 0.07368 0.52857 1.000 0.0850 c RU . .
H57C H Uiso 0.34201 0.06329 0.54680 1.000 0.0850 c RU . .
H58A H Uiso 0.27578 0.15021 0.43785 1.000 0.0680 c RU . .
H58B H Uiso 0.35684 0.14163 0.45720 1.000 0.0680 c RU . .
H59A H Uiso 0.27068 0.27055 0.51496 1.000 0.0600 c RU . .
H59B H Uiso 0.35144 0.26098 0.53542 1.000 0.0600 c RU . .
H60A H Uiso 0.28758 0.34853 0.42672 1.000 0.0600 c RU . .
H60B H Uiso 0.36833 0.33701 0.44587 1.000 0.0600 c RU . .
H61A H Uiso 0.36519 0.46017 0.52412 1.000 0.0690 c RU . .
H61B H Uiso 0.34025 0.51104 0.46047 1.000 0.0690 c RU . .
H62A H Uiso 0.26987 0.56053 0.52873 1.000 0.0910 c RU . .
H62B H Uiso 0.24927 0.43997 0.53509 1.000 0.0910 c RU . .
H62C H Uiso 0.22725 0.49977 0.47347 1.000 0.0910 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ga1 2.3931(8) . . yes
Ru1 Ga2 2.3532(8) . . yes
Ru1 Ga3 2.3714(8) . . yes
Ru1 P1 2.2394(14) . . yes
Ru1 P2 2.2568(13) . . yes
Ga1 C27 2.278(6) . . yes
Ga1 C35 2.305(6) . . yes
Ga2 C38 2.338(4) . . yes
Ga3 C50 2.320(5) . . yes
P1 C1 1.845(5) . . yes
P1 C7 1.874(4) . . yes
P1 C21 1.857(5) . . yes
P2 C8 1.847(5) . . yes
P2 C9 1.823(5) . . yes
P2 C15 1.857(5) . . yes
C1 C2 1.403(6) . . no
C1 C6 1.401(7) . . no
C2 C3 1.376(7) . . no
C3 C4 1.371(8) . . no
C4 C5 1.388(7) . . no
C5 C6 1.390(7) . . no
C7 C8 1.510(7) . . no
C9 C10 1.410(6) . . no
C9 C14 1.390(7) . . no
C10 C11 1.384(7) . . no
C11 C12 1.370(8) . . no
C12 C13 1.392(8) . . no
C13 C14 1.383(7) . . no
C15 C16 1.392(7) . . no
C15 C20 1.397(6) . . no
C16 C17 1.388(7) . . no
C17 C18 1.378(8) . . no
C18 C19 1.386(7) . . no
C19 C20 1.376(7) . . no
C21 C22 1.378(7) . . no
C21 C26 1.393(7) . . no
C22 C23 1.373(7) . . no
C23 C24 1.376(8) . . no
C24 C25 1.357(7) . . no
C25 C26 1.394(7) . . no
C27 C28 1.506(9) . . no
C27 C29 1.428(8) . . no
C27 C35 1.422(8) . . no
C29 C30 1.493(7) . . no
C29 C31 1.441(7) . . no
C31 C32 1.484(8) . . no
C31 C33 1.416(7) . . no
C33 C34 1.494(7) . . no
C33 C35 1.431(8) . . no
C35 C36 1.501(8) . . no
C37 C38 1.421(7) . . no
C37 C43 1.424(7) . . no
C37 C46 1.498(7) . . no
C38 C39 1.417(7) . . no
C38 C45 1.506(7) . . no
C39 C40 1.494(8) . . no
C39 C41 1.428(8) . . no
C41 C42 1.507(7) . . no
C41 C43 1.411(7) . . no
C43 C44 1.496(7) . . no
C47 C48 1.503(8) . . no
C47 C49 1.417(8) . . no
C47 C53 1.420(8) . . no
C49 C50 1.402(7) . . no
C49 C56 1.508(9) . . no
C50 C51 1.432(8) . . no
C50 C55 1.509(8) . . no
C51 C52 1.500(8) . . no
C51 C53 1.415(7) . . no
C53 C54 1.506(8) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7AB 0.9900 . . no
C7 H7A 0.9900 . . no
C8 H8AB 0.9900 . . no
C8 H8A 0.9900 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C42 H42A 0.9800 . . no
C42 H42B 0.9800 . . no
C42 H42C 0.9800 . . no
C44 H44A 0.9800 . . no
C44 H44B 0.9800 . . no
C44 H44C 0.9800 . . no
C45 H45A 0.9800 . . no
C45 H45B 0.9800 . . no
C45 H45C 0.9800 . . no
C46 H46A 0.9800 . . no
C46 H46B 0.9800 . . no
C46 H46C 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C54 H54A 0.9800 . . no
C54 H54B 0.9800 . . no
C54 H54C 0.9800 . . no
C55 H55A 0.9800 . . no
C55 H55B 0.9800 . . no
C55 H55C 0.9800 . . no
C56 H56A 0.9800 . . no
C56 H56B 0.9800 . . no
C56 H56C 0.9800 . . no
C57 C58 1.506(9) . . no
C58 C59 1.513(9) . . no
C59 C60 1.491(9) . . no
C60 C61 1.540(10) . . no
C61 C62 1.496(10) . . no
C57 H57A 0.9800 . . no
C57 H57B 0.9800 . . no
C57 H57C 0.9800 . . no
C58 H58A 0.9900 . . no
C58 H58B 0.9900 . . no
C59 H59A 0.9900 . . no
C59 H59B 0.9900 . . no
C60 H60A 0.9900 . . no
C60 H60B 0.9900 . . no
C61 H61A 0.9900 . . no
C61 H61B 0.9900 . . no
C62 H62A 0.9800 . . no
C62 H62B 0.9800 . . no
C62 H62C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ga1 Ru1 Ga2 91.13(3) . . . yes
Ga1 Ru1 Ga3 89.81(3) . . . yes
Ga1 Ru1 P1 90.15(4) . . . yes
Ga1 Ru1 P2 173.16(4) . . . yes
Ga2 Ru1 Ga3 108.65(3) . . . yes
Ga2 Ru1 P1 117.83(4) . . . yes
Ga2 Ru1 P2 93.57(4) . . . yes
Ga3 Ru1 P1 133.51(4) . . . yes
Ga3 Ru1 P2 93.39(4) . . . yes
P1 Ru1 P2 83.27(5) . . . yes
Ru1 Ga1 C27 151.61(15) . . . yes
Ru1 Ga1 C35 156.40(13) . . . yes
C27 Ga1 C35 36.1(2) . . . yes
Ru1 Ga2 C38 149.10(11) . . . yes
Ru1 Ga3 C50 158.35(13) . . . yes
Ru1 P1 C1 122.58(15) . . . yes
Ru1 P1 C7 111.37(17) . . . yes
Ru1 P1 C21 119.72(15) . . . yes
C1 P1 C7 98.7(2) . . . yes
C1 P1 C21 101.2(2) . . . yes
C7 P1 C21 99.0(2) . . . yes
Ru1 P2 C8 108.79(15) . . . yes
Ru1 P2 C9 123.03(14) . . . yes
Ru1 P2 C15 120.83(15) . . . yes
C8 P2 C9 103.6(2) . . . yes
C8 P2 C15 97.9(2) . . . yes
C9 P2 C15 98.9(2) . . . yes
P1 C1 C2 119.4(4) . . . yes
P1 C1 C6 122.9(3) . . . yes
C2 C1 C6 117.7(4) . . . no
C1 C2 C3 120.5(4) . . . no
C2 C3 C4 121.3(4) . . . no
C3 C4 C5 119.7(4) . . . no
C4 C5 C6 119.5(4) . . . no
C1 C6 C5 121.2(4) . . . no
P1 C7 C8 110.5(3) . . . yes
P2 C8 C7 107.4(3) . . . yes
P2 C9 C10 123.5(4) . . . yes
P2 C9 C14 118.7(3) . . . yes
C10 C9 C14 117.8(5) . . . no
C9 C10 C11 120.4(5) . . . no
C10 C11 C12 120.4(5) . . . no
C11 C12 C13 120.4(5) . . . no
C12 C13 C14 119.2(5) . . . no
C9 C14 C13 121.6(5) . . . no
P2 C15 C16 119.4(4) . . . yes
P2 C15 C20 122.5(4) . . . yes
C16 C15 C20 118.0(4) . . . no
C15 C16 C17 120.4(5) . . . no
C16 C17 C18 120.5(5) . . . no
C17 C18 C19 119.7(5) . . . no
C18 C19 C20 119.8(5) . . . no
C15 C20 C19 121.5(4) . . . no
P1 C21 C22 117.4(4) . . . yes
P1 C21 C26 125.5(4) . . . yes
C22 C21 C26 117.1(4) . . . no
C21 C22 C23 121.7(5) . . . no
C22 C23 C24 120.7(5) . . . no
C23 C24 C25 119.1(4) . . . no
C24 C25 C26 120.6(5) . . . no
C21 C26 C25 120.8(4) . . . no
Ga1 C27 C28 121.5(4) . . . yes
Ga1 C27 C29 76.4(3) . . . yes
Ga1 C27 C35 73.0(4) . . . yes
C28 C27 C29 126.3(6) . . . no
C28 C27 C35 124.7(5) . . . no
C29 C27 C35 108.8(5) . . . no
C27 C29 C30 127.4(5) . . . no
C27 C29 C31 107.1(4) . . . no
C30 C29 C31 125.5(5) . . . no
C29 C31 C32 125.3(5) . . . no
C29 C31 C33 108.2(5) . . . no
C32 C31 C33 126.1(5) . . . no
C31 C33 C34 125.7(5) . . . no
C31 C33 C35 108.4(4) . . . no
C34 C33 C35 125.8(5) . . . no
Ga1 C35 C27 70.9(3) . . . yes
Ga1 C35 C33 75.7(3) . . . yes
Ga1 C35 C36 126.3(4) . . . yes
C27 C35 C33 107.6(4) . . . no
C27 C35 C36 125.3(5) . . . no
C33 C35 C36 126.5(5) . . . no
C38 C37 C43 107.7(4) . . . no
C38 C37 C46 126.5(5) . . . no
C43 C37 C46 125.7(5) . . . no
Ga2 C38 C37 72.6(3) . . . yes
Ga2 C38 C39 74.6(3) . . . yes
Ga2 C38 C45 120.9(4) . . . yes
C37 C38 C39 108.6(4) . . . no
C37 C38 C45 125.5(5) . . . no
C39 C38 C45 125.9(5) . . . no
C38 C39 C40 126.4(5) . . . no
C38 C39 C41 107.3(4) . . . no
C40 C39 C41 126.4(5) . . . no
C39 C41 C42 125.7(5) . . . no
C39 C41 C43 108.5(4) . . . no
C42 C41 C43 125.7(5) . . . no
C37 C43 C41 108.0(4) . . . no
C37 C43 C44 125.9(5) . . . no
C41 C43 C44 125.8(4) . . . no
C48 C47 C49 124.4(5) . . . no
C48 C47 C53 127.3(5) . . . no
C49 C47 C53 108.3(4) . . . no
C47 C49 C50 108.0(5) . . . no
C47 C49 C56 124.5(5) . . . no
C50 C49 C56 127.5(5) . . . no
Ga3 C50 C49 74.7(3) . . . yes
Ga3 C50 C51 74.1(3) . . . yes
Ga3 C50 C55 123.4(3) . . . yes
C49 C50 C51 108.5(5) . . . no
C49 C50 C55 127.3(5) . . . no
C51 C50 C55 123.7(5) . . . no
C50 C51 C52 125.0(5) . . . no
C50 C51 C53 107.3(5) . . . no
C52 C51 C53 127.6(5) . . . no
C47 C53 C51 108.0(5) . . . no
C47 C53 C54 126.0(5) . . . no
C51 C53 C54 125.8(5) . . . no
C1 C2 H2 120.00 . . . no
C3 C2 H2 120.00 . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C1 C6 H6 119.00 . . . no
C5 C6 H6 119.00 . . . no
P1 C7 H7AB 110.00 . . . no
P1 C7 H7A 110.00 . . . no
C8 C7 H7AB 110.00 . . . no
C8 C7 H7A 110.00 . . . no
H7AB C7 H7A 108.00 . . . no
P2 C8 H8AB 110.00 . . . no
P2 C8 H8A 110.00 . . . no
C7 C8 H8AB 110.00 . . . no
C7 C8 H8A 110.00 . . . no
H8AB C8 H8A 108.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C9 C14 H14 119.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C15 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C22 H22 119.00 . . . no
C23 C22 H22 119.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C21 C26 H26 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C28 H28A 109.00 . . . no
C27 C28 H28B 109.00 . . . no
C27 C28 H28C 109.00 . . . no
H28A C28 H28B 110.00 . . . no
H28A C28 H28C 110.00 . . . no
H28B C28 H28C 109.00 . . . no
C29 C30 H30A 110.00 . . . no
C29 C30 H30B 109.00 . . . no
C29 C30 H30C 109.00 . . . no
H30A C30 H30B 110.00 . . . no
H30A C30 H30C 110.00 . . . no
H30B C30 H30C 109.00 . . . no
C31 C32 H32A 110.00 . . . no
C31 C32 H32B 109.00 . . . no
C31 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 110.00 . . . no
C35 C36 H36A 109.00 . . . no
C35 C36 H36B 110.00 . . . no
C35 C36 H36C 109.00 . . . no
H36A C36 H36B 110.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 110.00 . . . no
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 110.00 . . . no
C39 C40 H40C 109.00 . . . no
H40A C40 H40B 110.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
C41 C42 H42A 109.00 . . . no
C41 C42 H42B 109.00 . . . no
C41 C42 H42C 109.00 . . . no
H42A C42 H42B 110.00 . . . no
H42A C42 H42C 109.00 . . . no
H42B C42 H42C 109.00 . . . no
C43 C44 H44A 110.00 . . . no
C43 C44 H44B 109.00 . . . no
C43 C44 H44C 110.00 . . . no
H44A C44 H44B 109.00 . . . no
H44A C44 H44C 110.00 . . . no
H44B C44 H44C 109.00 . . . no
C38 C45 H45A 109.00 . . . no
C38 C45 H45B 109.00 . . . no
C38 C45 H45C 109.00 . . . no
H45A C45 H45B 110.00 . . . no
H45A C45 H45C 110.00 . . . no
H45B C45 H45C 110.00 . . . no
C37 C46 H46A 109.00 . . . no
C37 C46 H46B 109.00 . . . no
C37 C46 H46C 110.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 109.00 . . . no
H46B C46 H46C 110.00 . . . no
C47 C48 H48A 110.00 . . . no
C47 C48 H48B 110.00 . . . no
C47 C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
H48B C48 H48C 109.00 . . . no
C51 C52 H52A 109.00 . . . no
C51 C52 H52B 109.00 . . . no
C51 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 110.00 . . . no
H52B C52 H52C 109.00 . . . no
C53 C54 H54A 109.00 . . . no
C53 C54 H54B 110.00 . . . no
C53 C54 H54C 109.00 . . . no
H54A C54 H54B 110.00 . . . no
H54A C54 H54C 109.00 . . . no
H54B C54 H54C 109.00 . . . no
C50 C55 H55A 110.00 . . . no
C50 C55 H55B 109.00 . . . no
C50 C55 H55C 109.00 . . . no
H55A C55 H55B 110.00 . . . no
H55A C55 H55C 109.00 . . . no
H55B C55 H55C 109.00 . . . no
C49 C56 H56A 109.00 . . . no
C49 C56 H56B 109.00 . . . no
C49 C56 H56C 109.00 . . . no
H56A C56 H56B 109.00 . . . no
H56A C56 H56C 110.00 . . . no
H56B C56 H56C 110.00 . . . no
C57 C58 C59 113.5(6) . . . no
C58 C59 C60 114.9(6) . . . no
C59 C60 C61 116.0(6) . . . no
C60 C61 C62 113.9(6) . . . no
C58 C57 H57A 109.00 . . . no
C58 C57 H57B 109.00 . . . no
C58 C57 H57C 109.00 . . . no
H57A C57 H57B 109.00 . . . no
H57A C57 H57C 110.00 . . . no
H57B C57 H57C 109.00 . . . no
C57 C58 H58A 109.00 . . . no
C57 C58 H58B 109.00 . . . no
C59 C58 H58A 109.00 . . . no
C59 C58 H58B 109.00 . . . no
H58A C58 H58B 108.00 . . . no
C58 C59 H59A 109.00 . . . no
C58 C59 H59B 108.00 . . . no
C60 C59 H59A 109.00 . . . no
C60 C59 H59B 109.00 . . . no
H59A C59 H59B 108.00 . . . no
C59 C60 H60A 108.00 . . . no
C59 C60 H60B 108.00 . . . no
C61 C60 H60A 108.00 . . . no
C61 C60 H60B 108.00 . . . no
H60A C60 H60B 107.00 . . . no
C60 C61 H61A 109.00 . . . no
C60 C61 H61B 109.00 . . . no
C62 C61 H61A 109.00 . . . no
C62 C61 H61B 109.00 . . . no
H61A C61 H61B 108.00 . . . no
C61 C62 H62A 109.00 . . . no
C61 C62 H62B 109.00 . . . no
C61 C62 H62C 109.00 . . . no
H62A C62 H62B 110.00 . . . no
H62A C62 H62C 110.00 . . . no
H62B C62 H62C 110.00 . . . no

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
Ga2 Ru1 Ga1 C27 -98.1(3) . . . . no
Ga2 Ru1 Ga1 C35 -8.6(3) . . . . no
Ga3 Ru1 Ga1 C27 10.5(3) . . . . no
Ga3 Ru1 Ga1 C35 100.1(3) . . . . no
P1 Ru1 Ga1 C27 144.1(3) . . . . no
P1 Ru1 Ga1 C35 -126.4(3) . . . . no
Ga1 Ru1 Ga2 C38 31.3(2) . . . . no
Ga3 Ru1 Ga2 C38 -58.8(2) . . . . no
P1 Ru1 Ga2 C38 122.1(2) . . . . no
P2 Ru1 Ga2 C38 -153.6(2) . . . . no
Ga1 Ru1 Ga3 C50 31.0(4) . . . . no
Ga2 Ru1 Ga3 C50 122.2(4) . . . . no
P1 Ru1 Ga3 C50 -59.0(4) . . . . no
P2 Ru1 Ga3 C50 -142.9(4) . . . . no
Ga1 Ru1 P1 C1 -68.15(17) . . . . no
Ga1 Ru1 P1 C7 175.55(16) . . . . no
Ga1 Ru1 P1 C21 60.88(17) . . . . no
Ga2 Ru1 P1 C1 -159.50(17) . . . . no
Ga2 Ru1 P1 C7 84.19(16) . . . . no
Ga2 Ru1 P1 C21 -30.47(18) . . . . no
Ga3 Ru1 P1 C1 21.72(19) . . . . no
Ga3 Ru1 P1 C7 -94.59(16) . . . . no
Ga3 Ru1 P1 C21 150.75(17) . . . . no
P2 Ru1 P1 C1 110.00(18) . . . . no
P2 Ru1 P1 C7 -6.31(16) . . . . no
P2 Ru1 P1 C21 -120.97(17) . . . . no
Ga2 Ru1 P2 C8 -90.65(16) . . . . no
Ga2 Ru1 P2 C9 30.51(19) . . . . no
Ga2 Ru1 P2 C15 157.53(19) . . . . no
Ga3 Ru1 P2 C8 160.41(16) . . . . no
Ga3 Ru1 P2 C9 -78.44(18) . . . . no
Ga3 Ru1 P2 C15 48.58(19) . . . . no
P1 Ru1 P2 C8 26.97(16) . . . . no
P1 Ru1 P2 C9 148.13(19) . . . . no
P1 Ru1 P2 C15 -84.85(19) . . . . no
Ru1 Ga1 C27 C28 16.5(7) . . . . no
Ru1 Ga1 C27 C29 -107.9(3) . . . . no
Ru1 Ga1 C27 C35 137.2(3) . . . . no
C35 Ga1 C27 C28 -120.8(6) . . . . no
C35 Ga1 C27 C29 114.8(4) . . . . no
Ru1 Ga1 C35 C27 -126.3(3) . . . . no
Ru1 Ga1 C35 C33 119.0(3) . . . . no
Ru1 Ga1 C35 C36 -6.0(7) . . . . no
C27 Ga1 C35 C33 -114.8(4) . . . . no
C27 Ga1 C35 C36 120.3(6) . . . . no
Ru1 Ga2 C38 C37 130.1(3) . . . . no
Ru1 Ga2 C38 C39 -114.3(3) . . . . no
Ru1 Ga2 C38 C45 8.7(6) . . . . no
Ru1 Ga3 C50 C49 -125.3(4) . . . . no
Ru1 Ga3 C50 C51 119.9(4) . . . . no
Ru1 Ga3 C50 C55 -0.3(8) . . . . no
Ru1 P1 C1 C2 7.8(4) . . . . no
Ru1 P1 C1 C6 -169.4(3) . . . . no
C7 P1 C1 C2 130.2(4) . . . . no
C7 P1 C1 C6 -47.1(4) . . . . no
C21 P1 C1 C2 -128.8(4) . . . . no
C21 P1 C1 C6 54.0(4) . . . . no
Ru1 P1 C7 C8 -20.6(3) . . . . no
C1 P1 C7 C8 -150.7(3) . . . . no
C21 P1 C7 C8 106.4(3) . . . . no
Ru1 P1 C21 C22 52.5(4) . . . . no
Ru1 P1 C21 C26 -128.8(4) . . . . no
C1 P1 C21 C22 -169.4(4) . . . . no
C1 P1 C21 C26 9.4(5) . . . . no
C7 P1 C21 C22 -68.5(4) . . . . no
C7 P1 C21 C26 110.2(4) . . . . no
Ru1 P2 C8 C7 -47.0(3) . . . . no
C9 P2 C8 C7 -179.4(3) . . . . no
C15 P2 C8 C7 79.5(3) . . . . no
Ru1 P2 C9 C10 -135.5(3) . . . . no
Ru1 P2 C9 C14 47.8(4) . . . . no
C8 P2 C9 C10 -12.0(4) . . . . no
C8 P2 C9 C14 171.4(4) . . . . no
C15 P2 C9 C10 88.5(4) . . . . no
C15 P2 C9 C14 -88.2(4) . . . . no
Ru1 P2 C15 C16 21.5(5) . . . . no
Ru1 P2 C15 C20 -162.9(3) . . . . no
C8 P2 C15 C16 -96.0(4) . . . . no
C8 P2 C15 C20 79.6(4) . . . . no
C9 P2 C15 C16 158.9(4) . . . . no
C9 P2 C15 C20 -25.6(4) . . . . no
P1 C1 C2 C3 -179.3(4) . . . . no
C6 C1 C2 C3 -2.0(7) . . . . no
P1 C1 C6 C5 179.5(3) . . . . no
C2 C1 C6 C5 2.2(7) . . . . no
C1 C2 C3 C4 0.0(8) . . . . no
C2 C3 C4 C5 1.7(8) . . . . no
C3 C4 C5 C6 -1.4(8) . . . . no
C4 C5 C6 C1 -0.6(7) . . . . no
P1 C7 C8 P2 41.3(4) . . . . no
P2 C9 C10 C11 -175.0(4) . . . . no
C14 C9 C10 C11 1.7(7) . . . . no
P2 C9 C14 C13 173.3(4) . . . . no
C10 C9 C14 C13 -3.6(7) . . . . no
C9 C10 C11 C12 1.1(7) . . . . no
C10 C11 C12 C13 -2.2(8) . . . . no
C11 C12 C13 C14 0.4(8) . . . . no
C12 C13 C14 C9 2.6(8) . . . . no
P2 C15 C16 C17 174.4(4) . . . . no
C20 C15 C16 C17 -1.4(7) . . . . no
P2 C15 C20 C19 -174.2(4) . . . . no
C16 C15 C20 C19 1.4(7) . . . . no
C15 C16 C17 C18 -0.3(8) . . . . no
C16 C17 C18 C19 1.9(8) . . . . no
C17 C18 C19 C20 -1.8(8) . . . . no
C18 C19 C20 C15 0.2(8) . . . . no
P1 C21 C22 C23 176.5(5) . . . . no
C26 C21 C22 C23 -2.4(8) . . . . no
P1 C21 C26 C25 -177.2(4) . . . . no
C22 C21 C26 C25 1.6(8) . . . . no
C21 C22 C23 C24 1.6(9) . . . . no
C22 C23 C24 C25 0.1(9) . . . . no
C23 C24 C25 C26 -0.8(9) . . . . no
C24 C25 C26 C21 0.0(9) . . . . no
Ga1 C27 C29 C30 117.8(6) . . . . no
Ga1 C27 C29 C31 -65.1(4) . . . . no
C28 C27 C29 C30 -1.5(10) . . . . no
C28 C27 C29 C31 175.7(5) . . . . no
C35 C27 C29 C30 -175.8(6) . . . . no
C35 C27 C29 C31 1.4(7) . . . . no
Ga1 C27 C35 C33 67.4(4) . . . . no
Ga1 C27 C35 C36 -121.5(6) . . . . no
C28 C27 C35 Ga1 116.9(6) . . . . no
C28 C27 C35 C33 -175.7(5) . . . . no
C28 C27 C35 C36 -4.6(9) . . . . no
C29 C27 C35 Ga1 -68.7(4) . . . . no
C29 C27 C35 C33 -1.3(7) . . . . no
C29 C27 C35 C36 169.8(5) . . . . no
C27 C29 C31 C32 -173.4(5) . . . . no
C27 C29 C31 C33 -0.9(7) . . . . no
C30 C29 C31 C32 3.8(10) . . . . no
C30 C29 C31 C33 176.4(6) . . . . no
C29 C31 C33 C34 -176.0(5) . . . . no
C29 C31 C33 C35 0.1(7) . . . . no
C32 C31 C33 C34 -3.6(9) . . . . no
C32 C31 C33 C35 172.5(5) . . . . no
C31 C33 C35 Ga1 64.9(4) . . . . no
C31 C33 C35 C27 0.8(6) . . . . no
C31 C33 C35 C36 -170.3(5) . . . . no
C34 C33 C35 Ga1 -119.0(6) . . . . no
C34 C33 C35 C27 176.9(5) . . . . no
C34 C33 C35 C36 5.8(9) . . . . no
C43 C37 C38 Ga2 66.5(3) . . . . no
C43 C37 C38 C39 0.0(5) . . . . no
C43 C37 C38 C45 -177.5(5) . . . . no
C46 C37 C38 Ga2 -116.9(5) . . . . no
C46 C37 C38 C39 176.6(5) . . . . no
C46 C37 C38 C45 -0.9(8) . . . . no
C38 C37 C43 C41 0.1(5) . . . . no
C38 C37 C43 C44 174.1(4) . . . . no
C46 C37 C43 C41 -176.5(5) . . . . no
C46 C37 C43 C44 -2.5(8) . . . . no
Ga2 C38 C39 C40 115.4(5) . . . . no
Ga2 C38 C39 C41 -65.3(4) . . . . no
C37 C38 C39 C40 -179.4(5) . . . . no
C37 C38 C39 C41 -0.1(5) . . . . no
C45 C38 C39 C40 -1.9(8) . . . . no
C45 C38 C39 C41 177.4(5) . . . . no
C38 C39 C41 C42 -176.5(5) . . . . no
C38 C39 C41 C43 0.2(6) . . . . no
C40 C39 C41 C42 2.8(8) . . . . no
C40 C39 C41 C43 179.5(5) . . . . no
C39 C41 C43 C37 -0.2(6) . . . . no
C39 C41 C43 C44 -174.2(4) . . . . no
C42 C41 C43 C37 176.5(5) . . . . no
C42 C41 C43 C44 2.5(8) . . . . no
C48 C47 C49 C50 -178.6(5) . . . . no
C48 C47 C49 C56 -0.7(8) . . . . no
C53 C47 C49 C50 -0.4(5) . . . . no
C53 C47 C49 C56 177.4(5) . . . . no
C48 C47 C53 C51 178.2(5) . . . . no
C48 C47 C53 C54 2.7(8) . . . . no
C49 C47 C53 C51 0.2(6) . . . . no
C49 C47 C53 C54 -175.3(5) . . . . no
C47 C49 C50 Ga3 -66.5(3) . . . . no
C47 C49 C50 C51 0.5(5) . . . . no
C47 C49 C50 C55 172.9(5) . . . . no
C56 C49 C50 Ga3 115.8(5) . . . . no
C56 C49 C50 C51 -177.3(5) . . . . no
C56 C49 C50 C55 -4.9(8) . . . . no
Ga3 C50 C51 C52 -116.4(5) . . . . no
Ga3 C50 C51 C53 67.0(3) . . . . no
C49 C50 C51 C52 176.3(5) . . . . no
C49 C50 C51 C53 -0.4(5) . . . . no
C55 C50 C51 C52 3.6(8) . . . . no
C55 C50 C51 C53 -173.1(5) . . . . no
C50 C51 C53 C47 0.1(5) . . . . no
C50 C51 C53 C54 175.7(5) . . . . no
C52 C51 C53 C47 -176.4(5) . . . . no
C52 C51 C53 C54 -0.9(8) . . . . no
C57 C58 C59 C60 178.9(6) . . . . no
C58 C59 C60 C61 -178.5(6) . . . . no
C59 C60 C61 C62 -64.5(7) . . . . no

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

####################################################################### 
# 
# 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_muhma18_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2218508'
loop_
_audit_author_name
_audit_author_address
'Johannes Stephan'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-07-07 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H75 Ga3 P2 Ru, C6 H13.06'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C48 H88.07 Ga3 P2 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         1037.41
_chemical_compound_source        'see text'

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'
Ga Ga 0.2307 1.6083 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z

_cell_length_a                   12.268(4)
_cell_length_b                   19.291(7)
_cell_length_c                   21.580(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5107(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    9590
_cell_measurement_theta_min      2.6727
_cell_measurement_theta_max      26.0649
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.238
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2172
_exptl_absorpt_coefficient_mu    1.948
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Max Schuetz & Johannes Stephan
scanspeed                           1-2 s per frame
dx                                  60 mm
2685 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            137547
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9855
# number of observed reflections (> n sig(I))
_reflns_number_gt                9563
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0257P)²+1.6529P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.019(6)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ?

_refine_ls_number_reflns         9855
_refine_ls_number_parameters     531
_refine_ls_number_restraints     101
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.049

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.72592(2) 0.06618(2) 0.66435(2) 1.000 0.0148(1) d . . .
Ga1 Ga Uani 0.83110(3) -0.03102(2) 0.68690(2) 1.000 0.0247(1) d . . .
Ga2 Ga Uani 0.61748(3) 0.13834(2) 0.60399(2) 1.000 0.0261(1) d . . .
Ga3 Ga Uani 0.72255(3) 0.12698(2) 0.76063(2) 1.000 0.0209(1) d . . .
P1 P Uani 0.56453(6) 0.00218(4) 0.68683(3) 1.000 0.0198(2) d . . .
P2 P Uani 0.88766(6) 0.12034(4) 0.62950(3) 1.000 0.0197(2) d . . .
C1 C Uani 0.9911(2) -0.08059(14) 0.73197(13) 1.000 0.0213(8) d . . .
C2 C Uani 1.0627(2) -0.04577(16) 0.77857(14) 1.000 0.0280(9) d . . .
C3 C Uani 0.8986(2) -0.12139(14) 0.74576(13) 1.000 0.0201(8) d . . .
C4 C Uani 0.8578(2) -0.13619(16) 0.80998(14) 1.000 0.0267(8) d . . .
C5 C Uani 0.8573(2) -0.14856(14) 0.68933(14) 1.000 0.0229(8) d . . .
C6 C Uani 0.7722(3) -0.20366(15) 0.68345(15) 1.000 0.0314(9) d . . .
C7 C Uani 0.9238(2) -0.12333(15) 0.64097(13) 1.000 0.0244(8) d . . .
C8 C Uani 1.0074(2) -0.08238(14) 0.66669(14) 1.000 0.0229(8) d . . .
C9 C Uani 1.1038(3) -0.05345(18) 0.63310(15) 1.000 0.0334(10) d . . .
C10 C Uani 0.9099(3) -0.14053(19) 0.57352(14) 1.000 0.0357(11) d . . .
C11 C Uani 0.5692(3) -0.07419(15) 0.74047(14) 1.000 0.0269(9) d . . .
C12 C Uani 0.5916(3) -0.05626(17) 0.80788(15) 1.000 0.0325(10) d . . .
C13 C Uani 0.4979(3) -0.03855(17) 0.61746(15) 1.000 0.0296(9) d . . .
C14 C Uani 0.5658(3) -0.09376(19) 0.58502(16) 1.000 0.0400(11) d . . .
C15 C Uani 0.4518(2) 0.05419(15) 0.72286(14) 1.000 0.0241(8) d . . .
C16 C Uani 0.3432(3) 0.01832(18) 0.73526(18) 1.000 0.0374(10) d . . .
C17 C Uani 0.9996(2) 0.11980(15) 0.68854(14) 1.000 0.0248(8) d . . .
C18 C Uani 1.1052(2) 0.15734(18) 0.67482(17) 1.000 0.0351(10) d . . .
C19 C Uani 0.9536(3) 0.07862(17) 0.56081(14) 1.000 0.0297(9) d . . .
C20 C Uani 0.8905(3) 0.08604(19) 0.50068(15) 1.000 0.0376(11) d . . .
C21 C Uani 0.8890(2) 0.21246(15) 0.60327(14) 1.000 0.0259(9) d . . .
C22 C Uani 0.8622(3) 0.26405(16) 0.65316(15) 1.000 0.0304(9) d . . .
C23 C Uani 0.5920(2) 0.19933(16) 0.51367(13) 1.000 0.0262(9) d . . .
C24 C Uani 0.5610(3) 0.24250(16) 0.56341(15) 1.000 0.0291(9) d . . .
C25 C Uani 0.4669(3) 0.21334(15) 0.59169(15) 1.000 0.0275(9) d . . .
C26 C Uani 0.4403(2) 0.15247(15) 0.55878(13) 1.000 0.0241(8) d . . .
C27 C Uani 0.3401(3) 0.10930(17) 0.56832(15) 1.000 0.0304(9) d . . .
C28 C Uani 0.5180(2) 0.14344(16) 0.51116(13) 1.000 0.0247(9) d . . .
C29 C Uani 0.5199(3) 0.08567(18) 0.46474(15) 1.000 0.0355(10) d . . .
C30 C Uani 0.4042(3) 0.24353(18) 0.64453(16) 1.000 0.0377(11) d . . .
C31 C Uani 0.6112(3) 0.31068(17) 0.58036(18) 1.000 0.0413(11) d . . .
C32 C Uani 0.6791(3) 0.21485(19) 0.46695(15) 1.000 0.0367(10) d . . .
C33 C Uani 0.8142(3) 0.19772(17) 0.83309(15) 1.000 0.0297(9) d . . .
C34 C Uani 0.9308(3) 0.2206(2) 0.8295(2) 1.000 0.0550(14) d . . .
C35 C Uani 0.7785(4) 0.13632(17) 0.86395(14) 1.000 0.0410(12) d . . .
C36 C Uani 0.8454(5) 0.0815(2) 0.8933(2) 1.000 0.0697(18) d . . .
C37 C Uani 0.6608(3) 0.13931(19) 0.86321(14) 1.000 0.0388(11) d . . .
C38 C Uani 0.5834(5) 0.0922(2) 0.89791(18) 1.000 0.0637(18) d . . .
C39 C Uani 0.6290(3) 0.19878(18) 0.83305(16) 1.000 0.0348(10) d . . .
C40 C Uani 0.5130(3) 0.2245(2) 0.8251(2) 1.000 0.0543(16) d . . .
C41 C Uani 0.7214(3) 0.23456(15) 0.81515(14) 1.000 0.0311(9) d . . .
C42 C Uani 0.7219(4) 0.30616(17) 0.78623(17) 1.000 0.0481(13) d . . .
C43 C Uani 0.7162(4) 0.4820(2) 0.5898(2) 1.000 0.0620(16) d U . .
C44 C Uani 0.7825(4) 0.5452(2) 0.5892(2) 1.000 0.0607(14) d U . .
C45 C Uani 0.7558(4) 0.5928(2) 0.5357(2) 1.000 0.0650(14) d U . .
C46 C Uani 0.8227(5) 0.6582(3) 0.5334(2) 1.000 0.0697(17) d DU . .
C47 C Uani 0.7715(18) 0.7079(8) 0.4828(5) 0.53(3) 0.063(3) d DUP A 2
C47A C Uani 0.8157(17) 0.7017(9) 0.4796(7) 0.47(3) 0.060(4) d DUP A 3
C48 C Uani 0.6633(16) 0.7460(7) 0.5004(7) 0.53(3) 0.055(4) d DUP A 2
C48A C Uani 0.7037(16) 0.7346(10) 0.4838(7) 0.47(3) 0.055(4) d DUP A 3
H1 H Uiso 1.11369 -0.07967 0.79600 1.000 0.0420 c RU . .
H2 H Uiso 1.10369 -0.00843 0.75843 1.000 0.0420 c RU . .
H3 H Uiso 1.01769 -0.02637 0.81183 1.000 0.0420 c RU . .
H4 H Uiso 0.84694 -0.09244 0.83222 1.000 0.0400 c RU . .
H5 H Uiso 0.78837 -0.16122 0.80752 1.000 0.0400 c RU . .
H6 H Uiso 0.91131 -0.16459 0.83214 1.000 0.0400 c RU . .
H7 H Uiso 0.72615 -0.20368 0.72056 1.000 0.0470 c RU . .
H8 H Uiso 0.80747 -0.24896 0.67905 1.000 0.0470 c RU . .
H9 H Uiso 0.72711 -0.19443 0.64687 1.000 0.0470 c RU . .
H10 H Uiso 1.16724 -0.08324 0.64024 1.000 0.0500 c RU . .
H11 H Uiso 1.11921 -0.00665 0.64842 1.000 0.0500 c RU . .
H12 H Uiso 1.08800 -0.05150 0.58861 1.000 0.0500 c RU . .
H13 H Uiso 0.83312 -0.13542 0.56194 1.000 0.0530 c RU . .
H14 H Uiso 0.93320 -0.18843 0.56612 1.000 0.0530 c RU . .
H15 H Uiso 0.95449 -0.10898 0.54852 1.000 0.0530 c RU . .
H16 H Uiso 0.49856 -0.09889 0.73804 1.000 0.0320 c RU . .
H17 H Uiso 0.53042 -0.02950 0.82460 1.000 0.0490 c RU . .
H18 H Uiso 0.60040 -0.09904 0.83185 1.000 0.0490 c RU . .
H19 H Uiso 0.65853 -0.02867 0.81063 1.000 0.0490 c RU . .
H20 H Uiso 0.62645 -0.10644 0.72587 1.000 0.0320 c RU . .
H21 H Uiso 0.42814 -0.05966 0.63072 1.000 0.0360 c RU . .
H22 H Uiso 0.48056 -0.00159 0.58720 1.000 0.0360 c RU . .
H23 H Uiso 0.57323 -0.13423 0.61215 1.000 0.0600 c RU . .
H24 H Uiso 0.52971 -0.10755 0.54643 1.000 0.0600 c RU . .
H25 H Uiso 0.63819 -0.07504 0.57560 1.000 0.0600 c RU . .
H26 H Uiso 0.31134 0.00298 0.69593 1.000 0.0560 c RU . .
H27 H Uiso 0.35505 -0.02189 0.76217 1.000 0.0560 c RU . .
H28 H Uiso 0.29335 0.05084 0.75564 1.000 0.0560 c RU . .
H29 H Uiso 0.47895 0.07265 0.76278 1.000 0.0290 c RU . .
H30 H Uiso 0.43742 0.09446 0.69562 1.000 0.0290 c RU . .
H31 H Uiso 1.01789 0.07076 0.69719 1.000 0.0300 c RU . .
H32 H Uiso 0.96956 0.13950 0.72731 1.000 0.0300 c RU . .
H33 H Uiso 1.15756 0.14834 0.70814 1.000 0.0530 c RU . .
H34 H Uiso 1.09124 0.20726 0.67203 1.000 0.0530 c RU . .
H35 H Uiso 1.13503 0.14072 0.63542 1.000 0.0530 c RU . .
H36 H Uiso 1.02687 0.09912 0.55512 1.000 0.0360 c RU . .
H37 H Uiso 0.96345 0.02865 0.56965 1.000 0.0360 c RU . .
H38 H Uiso 0.81726 0.06667 0.50589 1.000 0.0570 c RU . .
H39 H Uiso 0.88500 0.13521 0.48970 1.000 0.0570 c RU . .
H40 H Uiso 0.92863 0.06104 0.46760 1.000 0.0570 c RU . .
H41 H Uiso 0.96215 0.22330 0.58649 1.000 0.0310 c RU . .
H42 H Uiso 0.83584 0.21784 0.56909 1.000 0.0310 c RU . .
H43 H Uiso 0.91768 0.26178 0.68578 1.000 0.0460 c RU . .
H44 H Uiso 0.79062 0.25322 0.67081 1.000 0.0460 c RU . .
H45 H Uiso 0.86090 0.31081 0.63542 1.000 0.0460 c RU . .
H46 H Uiso 0.32639 0.10403 0.61281 1.000 0.0460 c RU . .
H47 H Uiso 0.27759 0.13213 0.54878 1.000 0.0460 c RU . .
H48 H Uiso 0.35092 0.06352 0.54961 1.000 0.0460 c RU . .
H49 H Uiso 0.59450 0.07912 0.44958 1.000 0.0530 c RU . .
H50 H Uiso 0.49442 0.04282 0.48436 1.000 0.0530 c RU . .
H51 H Uiso 0.47201 0.09729 0.42990 1.000 0.0530 c RU . .
H52 H Uiso 0.36017 0.20720 0.66405 1.000 0.0570 c RU . .
H53 H Uiso 0.45499 0.26283 0.67504 1.000 0.0570 c RU . .
H54 H Uiso 0.35627 0.28036 0.62916 1.000 0.0570 c RU . .
H55 H Uiso 0.68713 0.31174 0.56630 1.000 0.0620 c RU . .
H56 H Uiso 0.60882 0.31664 0.62544 1.000 0.0620 c RU . .
H57 H Uiso 0.57047 0.34828 0.56045 1.000 0.0620 c RU . .
H58 H Uiso 0.64823 0.24263 0.43322 1.000 0.0550 c RU . .
H59 H Uiso 0.70782 0.17132 0.45019 1.000 0.0550 c RU . .
H60 H Uiso 0.73817 0.24076 0.48691 1.000 0.0550 c RU . .
H61 H Uiso 0.94730 0.25091 0.86474 1.000 0.0820 c RU . .
H62 H Uiso 0.94265 0.24603 0.79076 1.000 0.0820 c RU . .
H63 H Uiso 0.97856 0.17995 0.83068 1.000 0.0820 c RU . .
H64 H Uiso 0.84563 0.08814 0.93832 1.000 0.1040 c RU . .
H65 H Uiso 0.81455 0.03600 0.88342 1.000 0.1040 c RU . .
H66 H Uiso 0.92019 0.08422 0.87757 1.000 0.1040 c RU . .
H67 H Uiso 0.62047 0.04856 0.90788 1.000 0.0960 c RU . .
H68 H Uiso 0.56004 0.11485 0.93631 1.000 0.0960 c RU . .
H69 H Uiso 0.51954 0.08251 0.87201 1.000 0.0960 c RU . .
H70 H Uiso 0.46505 0.18516 0.81594 1.000 0.0810 c RU . .
H71 H Uiso 0.51015 0.25776 0.79084 1.000 0.0810 c RU . .
H72 H Uiso 0.48891 0.24709 0.86338 1.000 0.0810 c RU . .
H73 H Uiso 0.68733 0.33917 0.81460 1.000 0.0720 c RU . .
H74 H Uiso 0.79724 0.32052 0.77830 1.000 0.0720 c RU . .
H75 H Uiso 0.68143 0.30506 0.74709 1.000 0.0720 c RU . .
H43A H Uiso 0.74279 0.45076 0.62226 1.000 0.0930 c RU . .
H43B H Uiso 0.72144 0.45896 0.54947 1.000 0.0930 c RU . .
H43C H Uiso 0.64000 0.49412 0.59813 1.000 0.0930 c RU . .
H44A H Uiso 0.86040 0.53208 0.58684 1.000 0.0730 c RU . .
H44B H Uiso 0.77119 0.57047 0.62860 1.000 0.0730 c RU . .
H45A H Uiso 0.76644 0.56712 0.49651 1.000 0.0780 c RU . .
H45B H Uiso 0.67778 0.60571 0.53833 1.000 0.0780 c RU . .
H46A H Uiso 0.89907 0.64706 0.52245 0.53(3) 0.0840 c RUP A 2
H46B H Uiso 0.82225 0.68121 0.57439 0.53(3) 0.0840 c RUP A 2
H47A H Uiso 0.82659 0.74350 0.47214 0.53(3) 0.0760 c RUP A 2
H47B H Uiso 0.75784 0.68029 0.44495 0.53(3) 0.0760 c RUP A 2
H47C H Uiso 0.82278 0.67392 0.44118 0.47(3) 0.0720 c RUP A 3
H47D H Uiso 0.87353 0.73748 0.48007 0.47(3) 0.0720 c RUP A 3
H48A H Uiso 0.64336 0.77834 0.46728 0.53(3) 0.0820 c RUP A 2
H48B H Uiso 0.67386 0.77176 0.53914 0.53(3) 0.0820 c RUP A 2
H48C H Uiso 0.60499 0.71188 0.50594 0.53(3) 0.0820 c RUP A 2
H48D H Uiso 0.69409 0.76735 0.44954 0.47(3) 0.0830 c RUP A 3
H48E H Uiso 0.69688 0.75924 0.52333 0.47(3) 0.0830 c RUP A 3
H48F H Uiso 0.64776 0.69843 0.48133 0.47(3) 0.0830 c RUP A 3


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Ga1 2.3276(10) . . yes
Ru1 Ga2 2.3247(10) . . yes
Ru1 Ga3 2.3863(11) . . yes
Ru1 P1 2.3832(12) . . yes
Ru1 P2 2.3652(12) . . yes
Ga1 C3 2.311(3) . . yes
Ga1 C5 2.291(3) . . yes
Ga1 C7 2.334(3) . . yes
Ga2 C23 2.298(3) . . yes
Ga2 C24 2.299(3) . . yes
Ga3 C35 2.340(3) . . yes
P1 C11 1.875(3) . . yes
P1 C13 1.878(3) . . yes
P1 C15 1.877(3) . . yes
P2 C17 1.873(3) . . yes
P2 C19 1.871(3) . . yes
P2 C21 1.865(3) . . yes
C1 C2 1.495(4) . . no
C1 C3 1.413(4) . . no
C1 C8 1.423(4) . . no
C3 C4 1.501(4) . . no
C3 C5 1.419(4) . . no
C5 C6 1.495(4) . . no
C5 C7 1.411(4) . . no
C7 C8 1.409(4) . . no
C7 C10 1.503(4) . . no
C8 C9 1.495(4) . . no
C11 C12 1.520(4) . . no
C13 C14 1.523(5) . . no
C15 C16 1.525(4) . . no
C17 C18 1.513(4) . . no
C19 C20 1.518(5) . . no
C21 C22 1.503(4) . . no
C23 C24 1.411(4) . . no
C23 C28 1.411(4) . . no
C23 C32 1.499(4) . . no
C24 C25 1.422(5) . . no
C24 C31 1.498(5) . . no
C25 C26 1.411(4) . . no
C25 C30 1.494(5) . . no
C26 C27 1.499(4) . . no
C26 C28 1.413(4) . . no
C28 C29 1.499(5) . . no
C33 C34 1.499(5) . . no
C33 C35 1.428(5) . . no
C33 C41 1.397(5) . . no
C35 C36 1.481(6) . . no
C35 C37 1.445(6) . . no
C37 C38 1.513(6) . . no
C37 C39 1.376(5) . . no
C39 C40 1.517(5) . . no
C39 C41 1.382(5) . . no
C41 C42 1.516(4) . . no
C2 H1 0.9800 . . no
C2 H2 0.9800 . . no
C2 H3 0.9800 . . no
C4 H4 0.9800 . . no
C4 H5 0.9800 . . no
C4 H6 0.9800 . . no
C6 H7 0.9800 . . no
C6 H8 0.9800 . . no
C6 H9 0.9800 . . no
C9 H10 0.9800 . . no
C9 H11 0.9800 . . no
C9 H12 0.9800 . . no
C10 H13 0.9800 . . no
C10 H14 0.9800 . . no
C10 H15 0.9800 . . no
C11 H16 0.9900 . . no
C11 H20 0.9900 . . no
C12 H17 0.9800 . . no
C12 H18 0.9800 . . no
C12 H19 0.9800 . . no
C13 H21 0.9900 . . no
C13 H22 0.9900 . . no
C14 H23 0.9800 . . no
C14 H24 0.9800 . . no
C14 H25 0.9800 . . no
C15 H29 0.9900 . . no
C15 H30 0.9900 . . no
C16 H26 0.9800 . . no
C16 H27 0.9800 . . no
C16 H28 0.9800 . . no
C17 H31 0.9900 . . no
C17 H32 0.9900 . . no
C18 H33 0.9800 . . no
C18 H34 0.9800 . . no
C18 H35 0.9800 . . no
C19 H36 0.9900 . . no
C19 H37 0.9900 . . no
C20 H38 0.9800 . . no
C20 H39 0.9800 . . no
C20 H40 0.9800 . . no
C21 H41 0.9900 . . no
C21 H42 0.9900 . . no
C22 H43 0.9800 . . no
C22 H44 0.9800 . . no
C22 H45 0.9800 . . no
C27 H46 0.9800 . . no
C27 H47 0.9800 . . no
C27 H48 0.9800 . . no
C29 H49 0.9800 . . no
C29 H50 0.9800 . . no
C29 H51 0.9800 . . no
C30 H52 0.9800 . . no
C30 H53 0.9800 . . no
C30 H54 0.9800 . . no
C31 H55 0.9800 . . no
C31 H56 0.9800 . . no
C31 H57 0.9800 . . no
C32 H58 0.9800 . . no
C32 H59 0.9800 . . no
C32 H60 0.9800 . . no
C34 H61 0.9800 . . no
C34 H62 0.9800 . . no
C34 H63 0.9800 . . no
C36 H64 0.9800 . . no
C36 H65 0.9800 . . no
C36 H66 0.9800 . . no
C38 H67 0.9800 . . no
C38 H68 0.9800 . . no
C38 H69 0.9800 . . no
C40 H70 0.9800 . . no
C40 H71 0.9800 . . no
C40 H72 0.9800 . . no
C42 H73 0.9800 . . no
C42 H74 0.9800 . . no
C42 H75 0.9800 . . no
C43 C44 1.466(6) . . no
C44 C45 1.511(6) . . no
C45 C46 1.506(7) . . no
C46 C47 1.583(16) . . no
C46 C47A 1.435(17) . . no
C47 C48 1.56(3) . . no
C47A C48A 1.52(3) . . no
C43 H43A 0.9800 . . no
C43 H43B 0.9800 . . no
C43 H43C 0.9800 . . no
C44 H44A 0.9900 . . no
C44 H44B 0.9900 . . no
C45 H45A 0.9900 . . no
C45 H45B 0.9900 . . no
C46 H46A 0.9900 . . no
C46 H46B 0.9900 . . no
C47 H47A 0.9900 . . no
C47 H47B 0.9900 . . no
C47A H47C 0.9900 . . no
C47A H47D 0.9900 . . no
C48 H48C 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48B 0.9800 . . no
C48A H48D 0.9800 . . no
C48A H48E 0.9800 . . no
C48A H48F 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ga1 Ru1 Ga2 156.46(2) . . . yes
Ga1 Ru1 Ga3 102.92(2) . . . yes
Ga1 Ru1 P1 90.04(2) . . . yes
Ga1 Ru1 P2 87.55(2) . . . yes
Ga2 Ru1 Ga3 100.58(2) . . . yes
Ga2 Ru1 P1 87.07(2) . . . yes
Ga2 Ru1 P2 92.14(2) . . . yes
Ga3 Ru1 P1 93.61(2) . . . yes
Ga3 Ru1 P2 94.26(2) . . . yes
P1 Ru1 P2 172.10(3) . . . yes
Ru1 Ga1 C3 157.14(7) . . . yes
Ru1 Ga1 C5 151.64(7) . . . yes
Ru1 Ga1 C7 142.75(7) . . . yes
C3 Ga1 C5 35.93(10) . . . yes
C3 Ga1 C7 58.88(10) . . . yes
C5 Ga1 C7 35.52(10) . . . yes
Ru1 Ga2 C23 149.28(7) . . . yes
Ru1 Ga2 C24 155.42(9) . . . yes
C23 Ga2 C24 35.75(11) . . . yes
Ru1 Ga3 C35 149.59(10) . . . yes
Ru1 P1 C11 120.50(12) . . . yes
Ru1 P1 C13 114.59(11) . . . yes
Ru1 P1 C15 114.80(9) . . . yes
C11 P1 C13 100.18(14) . . . yes
C11 P1 C15 100.77(14) . . . yes
C13 P1 C15 103.48(14) . . . yes
Ru1 P2 C17 113.35(9) . . . yes
Ru1 P2 C19 115.13(11) . . . yes
Ru1 P2 C21 121.65(8) . . . yes
C17 P2 C19 102.68(14) . . . yes
C17 P2 C21 101.84(13) . . . yes
C19 P2 C21 99.53(14) . . . yes
C2 C1 C3 125.5(3) . . . no
C2 C1 C8 126.5(2) . . . no
C3 C1 C8 107.9(2) . . . no
Ga1 C3 C1 75.62(16) . . . yes
Ga1 C3 C4 122.12(18) . . . yes
Ga1 C3 C5 71.28(15) . . . yes
C1 C3 C4 124.6(2) . . . no
C1 C3 C5 108.2(2) . . . no
C4 C3 C5 127.1(2) . . . no
Ga1 C5 C3 72.79(16) . . . yes
Ga1 C5 C6 127.14(19) . . . yes
Ga1 C5 C7 73.91(16) . . . yes
C3 C5 C6 125.8(3) . . . no
C3 C5 C7 107.5(2) . . . no
C6 C5 C7 125.9(3) . . . no
Ga1 C7 C5 70.57(15) . . . yes
Ga1 C7 C8 76.09(16) . . . yes
Ga1 C7 C10 121.6(2) . . . yes
C5 C7 C8 108.8(2) . . . no
C5 C7 C10 125.1(3) . . . no
C8 C7 C10 126.0(3) . . . no
C1 C8 C7 107.5(2) . . . no
C1 C8 C9 125.6(2) . . . no
C7 C8 C9 126.5(3) . . . no
P1 C11 C12 114.7(2) . . . yes
P1 C13 C14 114.9(2) . . . yes
P1 C15 C16 118.3(2) . . . yes
P2 C17 C18 119.5(2) . . . yes
P2 C19 C20 114.6(2) . . . yes
P2 C21 C22 114.3(2) . . . yes
Ga2 C23 C24 72.16(17) . . . yes
Ga2 C23 C28 74.26(17) . . . yes
Ga2 C23 C32 125.1(2) . . . yes
C24 C23 C28 107.9(2) . . . no
C24 C23 C32 125.9(3) . . . no
C28 C23 C32 125.8(3) . . . no
Ga2 C24 C23 72.10(18) . . . yes
Ga2 C24 C25 74.66(18) . . . yes
Ga2 C24 C31 123.4(2) . . . yes
C23 C24 C25 108.2(3) . . . no
C23 C24 C31 126.4(3) . . . no
C25 C24 C31 125.2(3) . . . no
C24 C25 C26 107.5(3) . . . no
C24 C25 C30 126.3(3) . . . no
C26 C25 C30 126.1(3) . . . no
C25 C26 C27 125.7(3) . . . no
C25 C26 C28 108.2(3) . . . no
C27 C26 C28 125.8(3) . . . no
C23 C28 C26 108.2(3) . . . no
C23 C28 C29 125.7(3) . . . no
C26 C28 C29 126.1(3) . . . no
C34 C33 C35 124.1(3) . . . no
C34 C33 C41 127.9(3) . . . no
C35 C33 C41 107.5(3) . . . no
Ga3 C35 C33 73.11(18) . . . yes
Ga3 C35 C36 121.0(2) . . . yes
Ga3 C35 C37 72.51(19) . . . yes
C33 C35 C36 128.5(4) . . . no
C33 C35 C37 105.6(3) . . . no
C36 C35 C37 125.9(4) . . . no
C35 C37 C38 126.7(3) . . . no
C35 C37 C39 108.8(3) . . . no
C38 C37 C39 123.9(4) . . . no
C37 C39 C40 126.3(3) . . . no
C37 C39 C41 108.4(3) . . . no
C40 C39 C41 125.1(3) . . . no
C33 C41 C39 109.7(3) . . . no
C33 C41 C42 125.1(3) . . . no
C39 C41 C42 125.0(3) . . . no
C1 C2 H1 109.00 . . . no
C1 C2 H2 109.00 . . . no
C1 C2 H3 109.00 . . . no
H1 C2 H2 109.00 . . . no
H1 C2 H3 109.00 . . . no
H2 C2 H3 109.00 . . . no
C3 C4 H4 109.00 . . . no
C3 C4 H5 109.00 . . . no
C3 C4 H6 109.00 . . . no
H4 C4 H5 109.00 . . . no
H4 C4 H6 109.00 . . . no
H5 C4 H6 109.00 . . . no
C5 C6 H7 109.00 . . . no
C5 C6 H8 110.00 . . . no
C5 C6 H9 109.00 . . . no
H7 C6 H8 109.00 . . . no
H7 C6 H9 109.00 . . . no
H8 C6 H9 109.00 . . . no
C8 C9 H10 109.00 . . . no
C8 C9 H11 109.00 . . . no
C8 C9 H12 109.00 . . . no
H10 C9 H11 110.00 . . . no
H10 C9 H12 109.00 . . . no
H11 C9 H12 109.00 . . . no
C7 C10 H13 110.00 . . . no
C7 C10 H14 109.00 . . . no
C7 C10 H15 109.00 . . . no
H13 C10 H14 109.00 . . . no
H13 C10 H15 109.00 . . . no
H14 C10 H15 109.00 . . . no
P1 C11 H16 109.00 . . . no
P1 C11 H20 109.00 . . . no
C12 C11 H16 109.00 . . . no
C12 C11 H20 109.00 . . . no
H16 C11 H20 108.00 . . . no
C11 C12 H17 110.00 . . . no
C11 C12 H18 109.00 . . . no
C11 C12 H19 109.00 . . . no
H17 C12 H18 109.00 . . . no
H17 C12 H19 109.00 . . . no
H18 C12 H19 109.00 . . . no
P1 C13 H21 109.00 . . . no
P1 C13 H22 109.00 . . . no
C14 C13 H21 109.00 . . . no
C14 C13 H22 109.00 . . . no
H21 C13 H22 108.00 . . . no
C13 C14 H23 109.00 . . . no
C13 C14 H24 109.00 . . . no
C13 C14 H25 109.00 . . . no
H23 C14 H24 109.00 . . . no
H23 C14 H25 109.00 . . . no
H24 C14 H25 109.00 . . . no
P1 C15 H29 108.00 . . . no
P1 C15 H30 108.00 . . . no
C16 C15 H29 108.00 . . . no
C16 C15 H30 108.00 . . . no
H29 C15 H30 107.00 . . . no
C15 C16 H26 109.00 . . . no
C15 C16 H27 109.00 . . . no
C15 C16 H28 109.00 . . . no
H26 C16 H27 109.00 . . . no
H26 C16 H28 109.00 . . . no
H27 C16 H28 109.00 . . . no
P2 C17 H31 107.00 . . . no
P2 C17 H32 107.00 . . . no
C18 C17 H31 107.00 . . . no
C18 C17 H32 107.00 . . . no
H31 C17 H32 107.00 . . . no
C17 C18 H33 109.00 . . . no
C17 C18 H34 109.00 . . . no
C17 C18 H35 109.00 . . . no
H33 C18 H34 109.00 . . . no
H33 C18 H35 110.00 . . . no
H34 C18 H35 109.00 . . . no
P2 C19 H36 109.00 . . . no
P2 C19 H37 109.00 . . . no
C20 C19 H36 109.00 . . . no
C20 C19 H37 109.00 . . . no
H36 C19 H37 108.00 . . . no
C19 C20 H38 109.00 . . . no
C19 C20 H39 109.00 . . . no
C19 C20 H40 109.00 . . . no
H38 C20 H39 110.00 . . . no
H38 C20 H40 109.00 . . . no
H39 C20 H40 109.00 . . . no
P2 C21 H41 109.00 . . . no
P2 C21 H42 109.00 . . . no
C22 C21 H41 109.00 . . . no
C22 C21 H42 109.00 . . . no
H41 C21 H42 108.00 . . . no
C21 C22 H43 109.00 . . . no
C21 C22 H44 109.00 . . . no
C21 C22 H45 109.00 . . . no
H43 C22 H44 109.00 . . . no
H43 C22 H45 109.00 . . . no
H44 C22 H45 109.00 . . . no
C26 C27 H46 109.00 . . . no
C26 C27 H47 109.00 . . . no
C26 C27 H48 109.00 . . . no
H46 C27 H47 110.00 . . . no
H46 C27 H48 109.00 . . . no
H47 C27 H48 109.00 . . . no
C28 C29 H49 109.00 . . . no
C28 C29 H50 109.00 . . . no
C28 C29 H51 109.00 . . . no
H49 C29 H50 109.00 . . . no
H49 C29 H51 109.00 . . . no
H50 C29 H51 109.00 . . . no
C25 C30 H52 109.00 . . . no
C25 C30 H53 109.00 . . . no
C25 C30 H54 109.00 . . . no
H52 C30 H53 109.00 . . . no
H52 C30 H54 109.00 . . . no
H53 C30 H54 109.00 . . . no
C24 C31 H55 109.00 . . . no
C24 C31 H56 109.00 . . . no
C24 C31 H57 109.00 . . . no
H55 C31 H56 109.00 . . . no
H55 C31 H57 109.00 . . . no
H56 C31 H57 109.00 . . . no
C23 C32 H58 109.00 . . . no
C23 C32 H59 109.00 . . . no
C23 C32 H60 109.00 . . . no
H58 C32 H59 109.00 . . . no
H58 C32 H60 109.00 . . . no
H59 C32 H60 109.00 . . . no
C33 C34 H61 109.00 . . . no
C33 C34 H62 109.00 . . . no
C33 C34 H63 110.00 . . . no
H61 C34 H62 109.00 . . . no
H61 C34 H63 110.00 . . . no
H62 C34 H63 110.00 . . . no
C35 C36 H64 109.00 . . . no
C35 C36 H65 109.00 . . . no
C35 C36 H66 109.00 . . . no
H64 C36 H65 110.00 . . . no
H64 C36 H66 109.00 . . . no
H65 C36 H66 110.00 . . . no
C37 C38 H67 109.00 . . . no
C37 C38 H68 110.00 . . . no
C37 C38 H69 110.00 . . . no
H67 C38 H68 109.00 . . . no
H67 C38 H69 109.00 . . . no
H68 C38 H69 109.00 . . . no
C39 C40 H70 109.00 . . . no
C39 C40 H71 109.00 . . . no
C39 C40 H72 109.00 . . . no
H70 C40 H71 109.00 . . . no
H70 C40 H72 109.00 . . . no
H71 C40 H72 110.00 . . . no
C41 C42 H73 109.00 . . . no
C41 C42 H74 109.00 . . . no
C41 C42 H75 109.00 . . . no
H73 C42 H74 109.00 . . . no
H73 C42 H75 109.00 . . . no
H74 C42 H75 109.00 . . . no
C43 C44 C45 113.1(4) . . . no
C44 C45 C46 114.6(4) . . . no
C45 C46 C47 108.3(8) . . . no
C45 C46 C47A 118.9(8) . . . no
C46 C47 C48 117.0(10) . . . no
C46 C47A C48A 104.5(13) . . . no
C44 C43 H43A 109.00 . . . no
C44 C43 H43B 109.00 . . . no
C44 C43 H43C 109.00 . . . no
H43A C43 H43B 110.00 . . . no
H43A C43 H43C 109.00 . . . no
H43B C43 H43C 110.00 . . . no
C43 C44 H44A 109.00 . . . no
C43 C44 H44B 109.00 . . . no
C45 C44 H44A 109.00 . . . no
C45 C44 H44B 109.00 . . . no
H44A C44 H44B 108.00 . . . no
C44 C45 H45A 109.00 . . . no
C44 C45 H45B 109.00 . . . no
C46 C45 H45A 109.00 . . . no
C46 C45 H45B 109.00 . . . no
H45A C45 H45B 108.00 . . . no
C45 C46 H46A 110.00 . . . no
C45 C46 H46B 110.00 . . . no
C47 C46 H46A 110.00 . . . no
C47 C46 H46B 110.00 . . . no
H46A C46 H46B 108.00 . . . no
C46 C47 H47A 108.00 . . . no
C46 C47 H47B 108.00 . . . no
C48 C47 H47A 108.00 . . . no
C48 C47 H47B 108.00 . . . no
H47A C47 H47B 107.00 . . . no
C46 C47A H47D 111.00 . . . no
C48A C47A H47C 111.00 . . . no
C48A C47A H47D 111.00 . . . no
H47C C47A H47D 109.00 . . . no
C46 C47A H47C 111.00 . . . no
H48A C48 H48C 110.00 . . . no
H48B C48 H48C 109.00 . . . no
C47 C48 H48A 110.00 . . . no
C47 C48 H48B 109.00 . . . no
C47 C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
C47A C48A H48D 110.00 . . . no
C47A C48A H48E 109.00 . . . no
C47A C48A H48F 109.00 . . . no
H48D C48A H48E 109.00 . . . no
H48D C48A H48F 109.00 . . . no
H48E C48A H48F 109.00 . . . no

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
Ga2 Ru1 Ga1 C3 -140.77(17) . . . . no
Ga2 Ru1 Ga1 C5 -50.42(17) . . . . no
Ga2 Ru1 Ga1 C7 16.35(13) . . . . no
Ga3 Ru1 Ga1 C3 35.68(17) . . . . no
Ga3 Ru1 Ga1 C5 126.03(16) . . . . no
Ga3 Ru1 Ga1 C7 -167.21(11) . . . . no
P1 Ru1 Ga1 C3 -58.04(17) . . . . no
P1 Ru1 Ga1 C5 32.31(16) . . . . no
P1 Ru1 Ga1 C7 99.08(11) . . . . no
P2 Ru1 Ga1 C3 129.49(17) . . . . no
P2 Ru1 Ga1 C5 -140.16(16) . . . . no
P2 Ru1 Ga1 C7 -73.40(11) . . . . no
Ga1 Ru1 Ga2 C23 -52.95(16) . . . . no
Ga1 Ru1 Ga2 C24 -134.9(2) . . . . no
Ga3 Ru1 Ga2 C23 130.57(15) . . . . no
Ga3 Ru1 Ga2 C24 48.7(2) . . . . no
P1 Ru1 Ga2 C23 -136.30(15) . . . . no
P1 Ru1 Ga2 C24 141.8(2) . . . . no
P2 Ru1 Ga2 C23 35.83(15) . . . . no
P2 Ru1 Ga2 C24 -46.1(2) . . . . no
Ga1 Ru1 Ga3 C35 3.1(2) . . . . no
Ga2 Ru1 Ga3 C35 -178.3(2) . . . . no
P1 Ru1 Ga3 C35 94.0(2) . . . . no
P2 Ru1 Ga3 C35 -85.3(2) . . . . no
Ga1 Ru1 P1 C11 25.22(11) . . . . no
Ga1 Ru1 P1 C13 -94.46(12) . . . . no
Ga1 Ru1 P1 C15 145.95(10) . . . . no
Ga2 Ru1 P1 C11 -178.15(11) . . . . no
Ga2 Ru1 P1 C13 62.17(12) . . . . no
Ga2 Ru1 P1 C15 -57.43(10) . . . . no
Ga3 Ru1 P1 C11 -77.73(11) . . . . no
Ga3 Ru1 P1 C13 162.60(12) . . . . no
Ga3 Ru1 P1 C15 43.00(10) . . . . no
Ga1 Ru1 P2 C17 -54.23(10) . . . . no
Ga1 Ru1 P2 C19 63.58(12) . . . . no
Ga1 Ru1 P2 C21 -176.15(11) . . . . no
Ga2 Ru1 P2 C17 149.32(10) . . . . no
Ga2 Ru1 P2 C19 -92.86(12) . . . . no
Ga2 Ru1 P2 C21 27.41(11) . . . . no
Ga3 Ru1 P2 C17 48.54(10) . . . . no
Ga3 Ru1 P2 C19 166.36(12) . . . . no
Ga3 Ru1 P2 C21 -73.37(11) . . . . no
Ru1 Ga1 C3 C1 -118.79(18) . . . . no
Ru1 Ga1 C3 C4 3.3(3) . . . . no
Ru1 Ga1 C3 C5 125.95(18) . . . . no
C5 Ga1 C3 C1 115.3(2) . . . . no
C5 Ga1 C3 C4 -122.6(3) . . . . no
C7 Ga1 C3 C1 77.17(17) . . . . no
C7 Ga1 C3 C4 -160.7(2) . . . . no
C7 Ga1 C3 C5 -38.09(15) . . . . no
Ru1 Ga1 C5 C3 -138.55(15) . . . . no
Ru1 Ga1 C5 C6 -16.3(4) . . . . no
Ru1 Ga1 C5 C7 106.81(17) . . . . no
C3 Ga1 C5 C6 122.2(3) . . . . no
C3 Ga1 C5 C7 -114.7(2) . . . . no
C7 Ga1 C5 C3 114.7(2) . . . . no
C7 Ga1 C5 C6 -123.1(3) . . . . no
Ru1 Ga1 C7 C5 -131.30(14) . . . . no
Ru1 Ga1 C7 C8 112.59(16) . . . . no
Ru1 Ga1 C7 C10 -11.4(3) . . . . no
C3 Ga1 C7 C5 38.54(15) . . . . no
C3 Ga1 C7 C8 -77.58(17) . . . . no
C3 Ga1 C7 C10 158.4(3) . . . . no
C5 Ga1 C7 C8 -116.1(2) . . . . no
C5 Ga1 C7 C10 119.9(3) . . . . no
Ru1 Ga2 C23 C24 -135.16(18) . . . . no
Ru1 Ga2 C23 C28 109.64(17) . . . . no
Ru1 Ga2 C23 C32 -13.4(4) . . . . no
C24 Ga2 C23 C28 -115.2(2) . . . . no
C24 Ga2 C23 C32 121.7(3) . . . . no
Ru1 Ga2 C24 C23 120.0(2) . . . . no
Ru1 Ga2 C24 C25 -124.6(2) . . . . no
Ru1 Ga2 C24 C31 -2.3(4) . . . . no
C23 Ga2 C24 C25 115.4(3) . . . . no
C23 Ga2 C24 C31 -122.3(4) . . . . no
Ru1 Ga3 C35 C33 120.7(2) . . . . no
Ru1 Ga3 C35 C36 -4.5(5) . . . . no
Ru1 Ga3 C35 C37 -126.4(2) . . . . no
Ru1 P1 C11 C12 68.6(3) . . . . no
C13 P1 C11 C12 -164.8(3) . . . . no
C15 P1 C11 C12 -58.8(3) . . . . no
Ru1 P1 C13 C14 64.1(3) . . . . no
C11 P1 C13 C14 -66.4(3) . . . . no
C15 P1 C13 C14 -170.2(2) . . . . no
Ru1 P1 C15 C16 176.5(2) . . . . no
C11 P1 C15 C16 -52.5(3) . . . . no
C13 P1 C15 C16 50.8(3) . . . . no
Ru1 P2 C17 C18 -175.4(2) . . . . no
C19 P2 C17 C18 59.8(3) . . . . no
C21 P2 C17 C18 -43.0(3) . . . . no
Ru1 P2 C19 C20 69.3(3) . . . . no
C17 P2 C19 C20 -167.1(2) . . . . no
C21 P2 C19 C20 -62.5(3) . . . . no
Ru1 P2 C21 C22 64.4(2) . . . . no
C17 P2 C21 C22 -62.8(2) . . . . no
C19 P2 C21 C22 -168.0(2) . . . . no
C2 C1 C3 Ga1 119.3(3) . . . . no
C2 C1 C3 C4 -0.1(4) . . . . no
C2 C1 C3 C5 -176.4(3) . . . . no
C8 C1 C3 Ga1 -64.34(19) . . . . no
C8 C1 C3 C4 176.3(2) . . . . no
C8 C1 C3 C5 0.0(3) . . . . no
C2 C1 C8 C7 177.3(3) . . . . no
C2 C1 C8 C9 4.3(5) . . . . no
C3 C1 C8 C7 0.9(3) . . . . no
C3 C1 C8 C9 -172.0(3) . . . . no
Ga1 C3 C5 C6 -123.8(3) . . . . no
Ga1 C3 C5 C7 66.30(19) . . . . no
C1 C3 C5 Ga1 -67.23(19) . . . . no
C1 C3 C5 C6 169.0(3) . . . . no
C1 C3 C5 C7 -0.9(3) . . . . no
C4 C3 C5 Ga1 116.6(3) . . . . no
C4 C3 C5 C6 -7.2(4) . . . . no
C4 C3 C5 C7 -177.1(3) . . . . no
Ga1 C5 C7 C8 67.1(2) . . . . no
Ga1 C5 C7 C10 -115.6(3) . . . . no
C3 C5 C7 Ga1 -65.56(18) . . . . no
C3 C5 C7 C8 1.5(3) . . . . no
C3 C5 C7 C10 178.9(3) . . . . no
C6 C5 C7 Ga1 124.5(3) . . . . no
C6 C5 C7 C8 -168.4(3) . . . . no
C6 C5 C7 C10 8.9(5) . . . . no
Ga1 C7 C8 C1 61.98(19) . . . . no
Ga1 C7 C8 C9 -125.2(3) . . . . no
C5 C7 C8 C1 -1.5(3) . . . . no
C5 C7 C8 C9 171.4(3) . . . . no
C10 C7 C8 C1 -178.8(3) . . . . no
C10 C7 C8 C9 -5.9(5) . . . . no
Ga2 C23 C24 C25 -66.5(2) . . . . no
Ga2 C23 C24 C31 118.7(4) . . . . no
C28 C23 C24 Ga2 66.2(2) . . . . no
C28 C23 C24 C25 -0.3(4) . . . . no
C28 C23 C24 C31 -175.0(3) . . . . no
C32 C23 C24 Ga2 -120.9(3) . . . . no
C32 C23 C24 C25 172.6(3) . . . . no
C32 C23 C24 C31 -2.2(5) . . . . no
Ga2 C23 C28 C26 65.6(2) . . . . no
Ga2 C23 C28 C29 -116.0(3) . . . . no
C24 C23 C28 C26 0.8(3) . . . . no
C24 C23 C28 C29 179.2(3) . . . . no
C32 C23 C28 C26 -172.1(3) . . . . no
C32 C23 C28 C29 6.3(5) . . . . no
Ga2 C24 C25 C26 -65.2(2) . . . . no
Ga2 C24 C25 C30 117.7(3) . . . . no
C23 C24 C25 C26 -0.3(4) . . . . no
C23 C24 C25 C30 -177.5(3) . . . . no
C31 C24 C25 C26 174.5(3) . . . . no
C31 C24 C25 C30 -2.6(6) . . . . no
C24 C25 C26 C27 -173.0(3) . . . . no
C24 C25 C26 C28 0.8(3) . . . . no
C30 C25 C26 C27 4.1(5) . . . . no
C30 C25 C26 C28 178.0(3) . . . . no
C25 C26 C28 C23 -1.0(3) . . . . no
C25 C26 C28 C29 -179.4(3) . . . . no
C27 C26 C28 C23 172.9(3) . . . . no
C27 C26 C28 C29 -5.5(5) . . . . no
C34 C33 C35 Ga3 -121.7(3) . . . . no
C34 C33 C35 C36 -5.2(6) . . . . no
C34 C33 C35 C37 172.5(3) . . . . no
C41 C33 C35 Ga3 65.6(2) . . . . no
C41 C33 C35 C36 -177.9(3) . . . . no
C41 C33 C35 C37 -0.1(3) . . . . no
C34 C33 C41 C39 -172.7(3) . . . . no
C34 C33 C41 C42 1.7(5) . . . . no
C35 C33 C41 C39 -0.4(4) . . . . no
C35 C33 C41 C42 174.0(3) . . . . no
Ga3 C35 C37 C38 123.4(3) . . . . no
Ga3 C35 C37 C39 -65.6(2) . . . . no
C33 C35 C37 C38 -170.4(3) . . . . no
C33 C35 C37 C39 0.6(4) . . . . no
C36 C35 C37 C38 7.4(5) . . . . no
C36 C35 C37 C39 178.4(3) . . . . no
C35 C37 C39 C40 -176.1(3) . . . . no
C35 C37 C39 C41 -0.8(4) . . . . no
C38 C37 C39 C40 -4.8(6) . . . . no
C38 C37 C39 C41 170.5(3) . . . . no
C37 C39 C41 C33 0.7(4) . . . . no
C37 C39 C41 C42 -173.7(3) . . . . no
C40 C39 C41 C33 176.1(3) . . . . no
C40 C39 C41 C42 1.7(5) . . . . no
C43 C44 C45 C46 -179.8(4) . . . . no
C44 C45 C46 C47 -170.1(7) . . . . no
C45 C46 C47 C48 75.0(12) . . . . no

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

