# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mo_d8v972_0m-ny
_database_code_depnum_ccdc_archive 'CCDC 1433236'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2015-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C55 H87 Cl2 Mo3 P2 Pd Ru S4, C37 H65.77 Cl5 P2 Pd Ru, C H Cl3, C2.19 H4.56 Cl1.81 O0.4'
_chemical_formula_sum            
'C95.19 H158.44 Cl11.82 Mo3 O0.39 P4 Pd2 Ru2 S4'
_chemical_formula_weight         2682.91
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'
S S 0.1246 0.1234 '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                   13.8281(9)
_cell_length_b                   17.5883(11)
_cell_length_c                   23.8941(16)
_cell_angle_alpha                80.217(2)
_cell_angle_beta                 75.331(2)
_cell_angle_gamma                84.330(3)
_cell_volume                     5530.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1221 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8742. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2727
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.142
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            125278
_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         25.681
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16923
_reflns_number_total             20984
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.244
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         20984
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+8.7618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H94a,H94b,H94} of C94, All C(H,H) groups, All C(H,H,H,H)
  groups
 At 1.5 times of:
  {H15a,H15b,H15c} of C15, {H3a,H3b,H3c} of C3, {H95a,H95b,H95c} of C95,
  {H97a,H97b,H97c} of C97, {H9a,H9b,H9c} of C9
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C95) = Uanis(O1) = Uanis(C96) = Uanis(C97)
3. Others
 Sof(H94a)=Sof(H94b)=Sof(O1)=Sof(C96)=Sof(H96a)=Sof(H96b)=Sof(C97)=Sof(H97a)=
 Sof(H97b)=Sof(H97c)=Sof(C95)=Sof(H95a)=Sof(H95b)=Sof(H95c)=1-FVAR(1)
 Sof(Cl12)=Sof(Cl11)=Sof(Cl13)=Sof(H94)=FVAR(1)
 Sof(H69a)=Sof(H72c)=Sof(H72d)=Sof(H70c)=Sof(H70d)=Sof(C74A)=Sof(H74c)=
 Sof(H74d)=Sof(C71A)=Sof(H71c)=Sof(H71d)=1-FVAR(2)
 Sof(H73a)=Sof(H73b)=Sof(C74)=Sof(H74a)=Sof(H74b)=Sof(H69)=Sof(H72a)=Sof(H72b)=
 Sof(H70a)=Sof(H70b)=Sof(C71)=Sof(H71a)=Sof(H71b)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C39(H39), C75(H75), C87(H87), C69(H69), C69(H69a), C33(H33), C8(H8), C57(H57),
  C13(H13), C93(H93), C51(H51), C21(H21), C7(H7), C63(H63), C27(H27), C19(H19),
 C5(H5), C45(H45), C17(H17), C81(H81), C18(H18), C94(H94), C20(H20), C11(H11),
 C6(H6), C12(H12), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C48(H48a,H48b), C29(H29a,H29b), C60(H60a,H60b), C64(H64a,
 H64b), C61(H61a,H61b), C68(H68a,H68b), C73(H73a,H73b), C79(H79a,H79b),
 C74(H74a,H74b), C77(H77a,H77b), C86(H86a,H86b), C49(H49a,H49b), C59(H59a,H59b),
  C38(H38a,H38b), C66(H66a,H66b), C83(H83a,H83b), C88(H88a,H88b), C62(H62a,
 H62b), C30(H30a,H30b), C56(H56a,H56b), C47(H47a,H47b), C80(H80a,H80b),
 C78(H78a,H78b), C72(H72c,H72d), C72(H72a,H72b), C76(H76a,H76b), C85(H85a,H85b),
  C37(H37a,H37b), C31(H31a,H31b), C23(H23a,H23b), C50(H50a,H50b), C22(H22a,
 H22b), C92(H92a,H92b), C52(H52a,H52b), C24(H24a,H24b), C91(H91a,H91b),
 C90(H90a,H90b), C34(H34a,H34b), C53(H53a,H53b), C84(H84a,H84b), C70(H70a,H70b),
  C70(H70c,H70d), C36(H36a,H36b), C46(H46a,H46b), C58(H58a,H58b), C32(H32a,
 H32b), C54(H54a,H54b), C55(H55a,H55b), C82(H82a,H82b), C89(H89a,H89b),
 C26(H26a,H26b), C35(H35a,H35b), C25(H25a,H25b), C41(H41a,H41b), C67(H67a,H67b),
  C94(H94a,H94b), C43(H43a,H43b), C40(H40a,H40b), C44(H44a,H44b), C71(H71a,
 H71b), C42(H42a,H42b), C65(H65a,H65b), C96(H96a,H96b), C74A(H74c,H74d),
 C71A(H71c,H71d)
4.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C15(H15a,H15b,H15c), C3(H3a,H3b,H3c), C97(H97a,H97b,H97c),
 C95(H95a,H95b,H95c)
;
_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
Pd1 Pd 0.75867(2) 0.74610(2) 0.14437(2) 0.01587(6) Uani 1 1 d . . . . .
Pd2 Pd -0.06234(2) 0.12047(2) 0.21759(2) 0.01638(6) Uani 1 1 d . . . . .
Ru2 Ru 0.02449(2) 0.16250(2) 0.33673(2) 0.01186(6) Uani 1 1 d . . . . .
Ru1 Ru 0.53352(2) 0.65939(2) 0.23781(2) 0.01401(6) Uani 1 1 d . . . . .
Mo2 Mo 0.83721(2) 0.87084(2) 0.05386(2) 0.01568(7) Uani 1 1 d . . . . .
Mo3 Mo 0.93286(2) 0.82119(2) 0.14668(2) 0.01650(7) Uani 1 1 d . . . . .
Mo1 Mo 0.94646(2) 0.72783(2) 0.05731(2) 0.01973(7) Uani 1 1 d . . . . .
Cl5 Cl 0.06765(7) 0.19099(5) 0.15778(3) 0.02382(19) Uani 1 1 d . . . . .
Cl3 Cl 0.15147(6) 0.24431(5) 0.28318(3) 0.01681(16) Uani 1 1 d . . . . .
P4 P 0.15124(6) 0.05646(5) 0.34087(3) 0.01425(17) Uani 1 1 d . . . . .
S3 S 0.77227(6) 0.87778(5) 0.15255(3) 0.01768(18) Uani 1 1 d . . . . .
Cl2 Cl 0.41131(6) 0.76409(5) 0.23589(3) 0.02250(18) Uani 1 1 d . . . . .
Cl4 Cl -0.06991(6) 0.09983(5) 0.42590(3) 0.02053(18) Uani 1 1 d . . . . .
P3 P -0.08242(6) 0.27900(5) 0.34713(3) 0.01365(17) Uani 1 1 d . . . . .
Cl1 Cl 0.60211(7) 0.53275(5) 0.26267(4) 0.02308(18) Uani 1 1 d . . . . .
P1 P 0.55055(6) 0.68409(5) 0.33180(3) 0.01455(17) Uani 1 1 d . . . . .
S4 S 1.00746(6) 0.84837(5) 0.04733(4) 0.02077(19) Uani 1 1 d . . . . .
S1 S 0.91769(6) 0.68810(5) 0.15816(4) 0.02075(18) Uani 1 1 d . . . . .
S2 S 0.78806(6) 0.75405(5) 0.04080(3) 0.02022(19) Uani 1 1 d . . . . .
P2 P 0.46921(7) 0.61599(5) 0.16394(4) 0.01927(19) Uani 1 1 d . . . . .
Cl7 Cl -0.19460(7) 0.05700(5) 0.28044(4) 0.0289(2) Uani 1 1 d . . . . .
Cl6 Cl -0.10971(8) 0.09697(6) 0.13471(4) 0.0352(2) Uani 1 1 d . . . . .
Cl9 Cl 0.37841(8) 0.28721(7) 0.16719(5) 0.0490(3) Uani 1 1 d . . . . .
Cl10 Cl 0.29262(10) 0.27200(9) 0.07144(5) 0.0656(4) Uani 1 1 d . . . . .
Cl8 Cl 0.22444(10) 0.39641(8) 0.13672(6) 0.0630(4) Uani 1 1 d . . . . .
Cl12 Cl 0.54503(15) 0.13672(13) 0.26610(9) 0.0592(7) Uani 0.605(3) 1 d . . P A
1
Cl11 Cl 0.6190(2) 0.1818(2) 0.14254(11) 0.0832(11) Uani 0.605(3) 1 d . . P A 1
C2 C -0.0189(2) 0.13877(19) 0.28329(14) 0.0163(7) Uani 1 1 d . . . . .
C28 C 0.7619(2) 0.6570(2) 0.30256(14) 0.0194(7) Uani 1 1 d . . . . .
H28A H 0.7542 0.6381 0.2673 0.023 Uiso 1 1 calc R . . . .
H28B H 0.7708 0.7132 0.2926 0.023 Uiso 1 1 calc R . . . .
C48 C 0.6691(3) 0.4548(2) 0.03441(18) 0.0380(10) Uani 1 1 d . . . . .
H48A H 0.7185 0.4125 0.0219 0.046 Uiso 1 1 calc R . . . .
H48B H 0.6475 0.4825 -0.0005 0.046 Uiso 1 1 calc R . . . .
C29 C 0.8538(3) 0.6163(2) 0.32071(15) 0.0244(8) Uani 1 1 d . . . . .
H29A H 0.9142 0.6300 0.2893 0.029 Uiso 1 1 calc R . . . .
H29B H 0.8486 0.5597 0.3255 0.029 Uiso 1 1 calc R . . . .
Cl13 Cl 0.6148(3) 0.28748(18) 0.22555(13) 0.1004(13) Uani 0.605(3) 1 d . . P A
1
C39 C 0.3491(3) 0.5682(2) 0.19846(15) 0.0258(8) Uani 1 1 d . . . . .
H39 H 0.3340 0.5415 0.1682 0.031 Uiso 1 1 calc R . . . .
C60 C 0.0366(3) 0.3809(2) 0.48702(15) 0.0257(8) Uani 1 1 d . . . . .
H60A H -0.0169 0.3608 0.5209 0.031 Uiso 1 1 calc R . . . .
H60B H 0.0827 0.4080 0.5016 0.031 Uiso 1 1 calc R . . . .
C64 C -0.2616(3) 0.2016(2) 0.37510(16) 0.0282(9) Uani 1 1 d . . . . .
H64A H -0.2750 0.2175 0.3359 0.034 Uiso 1 1 calc R . . . .
H64B H -0.2159 0.1546 0.3738 0.034 Uiso 1 1 calc R . . . .
C61 C 0.0941(3) 0.3138(2) 0.45785(15) 0.0238(8) Uani 1 1 d . . . . .
H61A H 0.1196 0.2759 0.4872 0.029 Uiso 1 1 calc R . . . .
H61B H 0.1523 0.3332 0.4269 0.029 Uiso 1 1 calc R . . . .
C75 C 0.2328(2) 0.0653(2) 0.39040(13) 0.0178(7) Uani 1 1 d . . . . .
H75 H 0.2862 0.0227 0.3848 0.021 Uiso 1 1 calc R . . . .
C68 C -0.2847(3) 0.3392(2) 0.39341(16) 0.0264(8) Uani 1 1 d . . . . .
H68A H -0.2537 0.3816 0.4037 0.032 Uiso 1 1 calc R . . . .
H68B H -0.2982 0.3564 0.3543 0.032 Uiso 1 1 calc R . . . .
C73 C -0.0637(3) 0.4676(2) 0.21054(17) 0.0366(10) Uani 1 1 d . . . . .
H73A H -0.0734 0.5242 0.2103 0.044 Uiso 0.884(8) 1 calc R . P B 1
H73B H 0.0072 0.4556 0.1914 0.044 Uiso 0.884(8) 1 calc R . P B 1
C79 C 0.2574(3) 0.0508(2) 0.49254(15) 0.0268(8) Uani 1 1 d . . . . .
H79A H 0.2226 0.0450 0.5346 0.032 Uiso 1 1 calc R . . . .
H79B H 0.3048 0.0053 0.4862 0.032 Uiso 1 1 calc R . . . .
C74 C -0.0867(3) 0.4264(2) 0.27396(17) 0.0268(12) Uani 0.884(8) 1 d . . P B 1
H74A H -0.0382 0.4405 0.2941 0.032 Uiso 0.884(8) 1 calc R . P B 1
H74B H -0.1547 0.4437 0.2947 0.032 Uiso 0.884(8) 1 calc R . P B 1
C77 C 0.3639(3) 0.1378(2) 0.41114(16) 0.0319(9) Uani 1 1 d . . . . .
H77A H 0.4162 0.0963 0.4012 0.038 Uiso 1 1 calc R . . . .
H77B H 0.3967 0.1875 0.4015 0.038 Uiso 1 1 calc R . . . .
C87 C 0.2389(2) 0.0520(2) 0.26824(13) 0.0180(7) Uani 1 1 d . . . . .
H87 H 0.2486 0.1069 0.2496 0.022 Uiso 1 1 calc R . . . .
C69 C -0.0807(3) 0.3400(2) 0.27615(15) 0.0279(9) Uani 1 1 d . . . . .
H69 H -0.0122 0.3286 0.2518 0.033 Uiso 0.884(8) 1 calc R . P B 1
H69A H -0.1331 0.3775 0.2948 0.033 Uiso 0.116(8) 1 calc R . P B 2
C86 C 0.1738(3) -0.1068(2) 0.37475(15) 0.0245(8) Uani 1 1 d . . . . .
H86A H 0.2065 -0.1175 0.3347 0.029 Uiso 1 1 calc R . . . .
H86B H 0.2262 -0.0939 0.3927 0.029 Uiso 1 1 calc R . . . .
C49 C 0.5790(3) 0.4207(2) 0.07911(18) 0.0353(10) Uani 1 1 d . . . . .
H49A H 0.6014 0.3887 0.1123 0.042 Uiso 1 1 calc R . . . .
H49B H 0.5469 0.3868 0.0609 0.042 Uiso 1 1 calc R . . . .
C33 C 0.5318(2) 0.78793(19) 0.33944(14) 0.0176(7) Uani 1 1 d . . . . .
H33 H 0.4766 0.8083 0.3198 0.021 Uiso 1 1 calc R . . . .
C59 C -0.0095(3) 0.4376(2) 0.44399(15) 0.0224(8) Uani 1 1 d . . . . .
H59A H 0.0445 0.4619 0.4124 0.027 Uiso 1 1 calc R . . . .
H59B H -0.0498 0.4789 0.4644 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6262(4) 0.9930(3) 0.0767(2) 0.0522(13) Uani 1 1 d . . . . .
H9A H 0.5909 0.9455 0.0930 0.078 Uiso 1 1 calc GR . . . .
H9B H 0.5840 1.0303 0.0566 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.6408 1.0150 0.1085 0.078 Uiso 1 1 calc GR . . . .
C38 C 0.4967(3) 0.8099(2) 0.40139(15) 0.0250(8) Uani 1 1 d . . . . .
H38A H 0.4345 0.7840 0.4224 0.030 Uiso 1 1 calc R . . . .
H38B H 0.5486 0.7919 0.4234 0.030 Uiso 1 1 calc R . . . .
C66 C -0.4316(3) 0.2543(3) 0.4256(2) 0.0488(13) Uani 1 1 d . . . . .
H66A H -0.4917 0.2414 0.4575 0.059 Uiso 1 1 calc R . . . .
H66B H -0.4534 0.2698 0.3887 0.059 Uiso 1 1 calc R . . . .
C8 C 0.9866(3) 0.6045(2) 0.02842(18) 0.0345(10) Uani 1 1 d . . . . .
H8 H 0.9500 0.5566 0.0465 0.041 Uiso 1 1 calc R . . . .
C83 C -0.0366(3) -0.1292(2) 0.38177(16) 0.0264(8) Uani 1 1 d . . . . .
H83A H -0.0698 -0.1182 0.4217 0.032 Uiso 1 1 calc R . . . .
H83B H -0.0887 -0.1425 0.3638 0.032 Uiso 1 1 calc R . . . .
C57 C -0.0171(2) 0.33138(18) 0.38675(13) 0.0141(7) Uani 1 1 d . . . . .
H57 H 0.0410 0.3549 0.3569 0.017 Uiso 1 1 calc R . . . .
C88 C 0.1927(3) 0.0159(2) 0.22784(14) 0.0224(8) Uani 1 1 d . . . . .
H88A H 0.1863 -0.0400 0.2422 0.027 Uiso 1 1 calc R . . . .
H88B H 0.1248 0.0402 0.2283 0.027 Uiso 1 1 calc R . . . .
C62 C 0.0274(3) 0.27391(19) 0.43108(14) 0.0176(7) Uani 1 1 d . . . . .
H62A H -0.0276 0.2505 0.4626 0.021 Uiso 1 1 calc R . . . .
H62B H 0.0671 0.2319 0.4112 0.021 Uiso 1 1 calc R . . . .
C30 C 0.8655(3) 0.6378(2) 0.37762(15) 0.0285(9) Uani 1 1 d . . . . .
H30A H 0.9245 0.6085 0.3886 0.034 Uiso 1 1 calc R . . . .
H30B H 0.8767 0.6936 0.3721 0.034 Uiso 1 1 calc R . . . .
C4 C 1.0740(3) 0.6276(2) 0.04263(17) 0.0359(10) Uani 1 1 d . U . . .
C13 C 0.8848(3) 0.9758(2) -0.01941(15) 0.0267(8) Uani 1 1 d . . . . .
H13 H 0.9548 0.9919 -0.0365 0.032 Uiso 1 1 calc R . . . .
C56 C 0.5112(3) 0.7563(2) 0.08402(15) 0.0237(8) Uani 1 1 d . . . . .
H56A H 0.5300 0.7751 0.1164 0.028 Uiso 1 1 calc R . . . .
H56B H 0.5726 0.7340 0.0594 0.028 Uiso 1 1 calc R . . . .
C93 C 0.2706(3) 0.2992(2) 0.14079(15) 0.0304(9) Uani 1 1 d . . . . .
H93 H 0.2184 0.2664 0.1684 0.036 Uiso 1 1 calc R . . . .
C47 C 0.7178(3) 0.5098(3) 0.05907(19) 0.0379(10) Uani 1 1 d . . . . .
H47A H 0.7728 0.5338 0.0279 0.045 Uiso 1 1 calc R . . . .
H47B H 0.7475 0.4806 0.0905 0.045 Uiso 1 1 calc R . . . .
C51 C 0.4353(3) 0.6944(2) 0.10890(15) 0.0225(8) Uani 1 1 d . . . . .
H51 H 0.3740 0.7219 0.1305 0.027 Uiso 1 1 calc R . . . .
C80 C 0.1800(3) 0.0532(2) 0.45593(14) 0.0219(8) Uani 1 1 d . . . . .
H80A H 0.1289 0.0959 0.4646 0.026 Uiso 1 1 calc R . . . .
H80B H 0.1457 0.0041 0.4662 0.026 Uiso 1 1 calc R . . . .
C21 C 0.4498(2) 0.63716(19) 0.39131(13) 0.0173(7) Uani 1 1 d . . . . .
H21 H 0.4462 0.6608 0.4271 0.021 Uiso 1 1 calc R . . . .
C78 C 0.3150(3) 0.1232(2) 0.47646(16) 0.0333(9) Uani 1 1 d . . . . .
H78A H 0.3673 0.1180 0.4988 0.040 Uiso 1 1 calc R . . . .
H78B H 0.2689 0.1680 0.4874 0.040 Uiso 1 1 calc R . . . .
C72 C -0.1304(4) 0.4433(3) 0.17615(18) 0.0515(13) Uani 1 1 d . . . . .
H72C H -0.1802 0.4867 0.1710 0.062 Uiso 0.116(8) 1 calc R . P B 2
H72D H -0.0882 0.4378 0.1367 0.062 Uiso 0.116(8) 1 calc R . P B 2
H72A H -0.2000 0.4630 0.1914 0.062 Uiso 0.884(8) 1 calc R . P B 1
H72B H -0.1086 0.4669 0.1347 0.062 Uiso 0.884(8) 1 calc R . P B 1
C76 C 0.2870(3) 0.1403(2) 0.37466(15) 0.0232(8) Uani 1 1 d . . . . .
H76A H 0.2378 0.1845 0.3820 0.028 Uiso 1 1 calc R . . . .
H76B H 0.3212 0.1477 0.3325 0.028 Uiso 1 1 calc R . . . .
C85 C 0.1227(3) -0.1783(2) 0.41103(17) 0.0315(9) Uani 1 1 d . . . . .
H85A H 0.0949 -0.1690 0.4519 0.038 Uiso 1 1 calc R . . . .
H85B H 0.1725 -0.2227 0.4113 0.038 Uiso 1 1 calc R . . . .
C37 C 0.4773(3) 0.8973(2) 0.39855(16) 0.0295(9) Uani 1 1 d . . . . .
H37A H 0.4591 0.9103 0.4388 0.035 Uiso 1 1 calc R . . . .
H37B H 0.4201 0.9142 0.3807 0.035 Uiso 1 1 calc R . . . .
C7 C 0.9726(3) 0.6554(3) -0.02109(18) 0.0402(11) Uani 1 1 d . . . . .
H7 H 0.9215 0.6506 -0.0431 0.048 Uiso 1 1 calc R . . . .
C31 C 0.7723(3) 0.6198(2) 0.42615(15) 0.0278(9) Uani 1 1 d . . . . .
H31A H 0.7801 0.6351 0.4627 0.033 Uiso 1 1 calc R . . . .
H31B H 0.7636 0.5635 0.4334 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2630(3) 0.6214(2) 0.42411(16) 0.0301(9) Uani 1 1 d . . . . .
H23A H 0.2559 0.6460 0.4594 0.036 Uiso 1 1 calc R . . . .
H23B H 0.1996 0.6323 0.4114 0.036 Uiso 1 1 calc R . . . .
C63 C -0.2122(2) 0.2670(2) 0.39142(15) 0.0205(8) Uani 1 1 d . . . . .
H63 H -0.2066 0.2495 0.4326 0.025 Uiso 1 1 calc R . . . .
C50 C 0.5032(3) 0.4839(2) 0.10164(17) 0.0324(9) Uani 1 1 d . . . . .
H50A H 0.4469 0.4602 0.1320 0.039 Uiso 1 1 calc R . . . .
H50B H 0.4759 0.5127 0.0691 0.039 Uiso 1 1 calc R . . . .
C27 C 0.6673(2) 0.64217(19) 0.35209(13) 0.0171(7) Uani 1 1 d . . . . .
H27 H 0.6614 0.5849 0.3592 0.021 Uiso 1 1 calc R . . . .
C22 C 0.3489(2) 0.6564(2) 0.37534(15) 0.0228(8) Uani 1 1 d . . . . .
H22A H 0.3510 0.6361 0.3388 0.027 Uiso 1 1 calc R . . . .
H22B H 0.3366 0.7132 0.3681 0.027 Uiso 1 1 calc R . . . .
C92 C 0.3451(3) 0.0147(2) 0.26716(15) 0.0272(9) Uani 1 1 d . . . . .
H92A H 0.3758 0.0387 0.2926 0.033 Uiso 1 1 calc R . . . .
H92B H 0.3413 -0.0412 0.2822 0.033 Uiso 1 1 calc R . . . .
C52 C 0.4032(3) 0.6659(2) 0.05898(15) 0.0269(8) Uani 1 1 d . . . . .
H52A H 0.4616 0.6399 0.0346 0.032 Uiso 1 1 calc R . . . .
H52B H 0.3516 0.6276 0.0759 0.032 Uiso 1 1 calc R . . . .
C24 C 0.2813(3) 0.5347(2) 0.43940(16) 0.0302(9) Uani 1 1 d . . . . .
H24A H 0.2816 0.5093 0.4054 0.036 Uiso 1 1 calc R . . . .
H24B H 0.2266 0.5142 0.4724 0.036 Uiso 1 1 calc R . . . .
C19 C 0.9342(3) 0.8984(2) 0.21825(15) 0.0292(9) Uani 1 1 d . . . . .
H19 H 0.8788 0.9358 0.2341 0.035 Uiso 1 1 calc R . . . .
C91 C 0.4093(3) 0.0265(3) 0.20410(15) 0.0348(10) Uani 1 1 d . . . . .
H91A H 0.4166 0.0825 0.1904 0.042 Uiso 1 1 calc R . . . .
H91B H 0.4770 0.0016 0.2033 0.042 Uiso 1 1 calc R . . . .
C1 C 0.6359(2) 0.69962(19) 0.19409(14) 0.0179(7) Uani 1 1 d . . . . .
C90 C 0.3635(3) -0.0071(3) 0.16297(15) 0.0383(11) Uani 1 1 d . . . . .
H90A H 0.3624 -0.0639 0.1741 0.046 Uiso 1 1 calc R . . . .
H90B H 0.4049 0.0041 0.1225 0.046 Uiso 1 1 calc R . . . .
C34 C 0.6233(3) 0.83257(19) 0.30396(14) 0.0202(7) Uani 1 1 d . . . . .
H34A H 0.6804 0.8167 0.3222 0.024 Uiso 1 1 calc R . . . .
H34B H 0.6426 0.8196 0.2637 0.024 Uiso 1 1 calc R . . . .
C53 C 0.3612(3) 0.7328(2) 0.02069(17) 0.0345(10) Uani 1 1 d . . . . .
H53A H 0.3468 0.7133 -0.0127 0.041 Uiso 1 1 calc R . . . .
H53B H 0.2974 0.7539 0.0438 0.041 Uiso 1 1 calc R . . . .
C84 C 0.0385(3) -0.1972(2) 0.38577(17) 0.0324(9) Uani 1 1 d . . . . .
H84A H 0.0672 -0.2114 0.3463 0.039 Uiso 1 1 calc R . . . .
H84B H 0.0041 -0.2422 0.4109 0.039 Uiso 1 1 calc R . . . .
C70 C -0.1501(3) 0.3162(2) 0.24270(15) 0.0288(9) Uani 1 1 d . . . . .
H70A H -0.2205 0.3285 0.2626 0.035 Uiso 0.884(8) 1 calc R . P B 1
H70B H -0.1413 0.2596 0.2426 0.035 Uiso 0.884(8) 1 calc R . P B 1
H70C H -0.1165 0.2718 0.2234 0.035 Uiso 0.116(8) 1 calc R . P B 2
H70D H -0.2112 0.2974 0.2716 0.035 Uiso 0.116(8) 1 calc R . P B 2
C5 C 1.1042(3) 0.6940(2) 0.00178(16) 0.0303(9) Uani 1 1 d . . . . .
H5 H 1.1661 0.7212 -0.0016 0.036 Uiso 1 1 calc R . . . .
C36 C 0.5688(3) 0.9408(2) 0.36293(17) 0.0331(9) Uani 1 1 d . . . . .
H36A H 0.5525 0.9972 0.3606 0.040 Uiso 1 1 calc R . . . .
H36B H 0.6246 0.9276 0.3826 0.040 Uiso 1 1 calc R . . . .
C45 C 0.5514(3) 0.5400(2) 0.12762(15) 0.0242(8) Uani 1 1 d . . . . .
H45 H 0.5778 0.5069 0.1595 0.029 Uiso 1 1 calc R . . . .
C46 C 0.6444(3) 0.5732(2) 0.08365(15) 0.0238(8) Uani 1 1 d . . . . .
H46A H 0.6236 0.6080 0.0511 0.029 Uiso 1 1 calc R . . . .
H46B H 0.6782 0.6042 0.1032 0.029 Uiso 1 1 calc R . . . .
C58 C -0.0762(2) 0.39742(19) 0.41734(14) 0.0176(7) Uani 1 1 d . . . . .
H58A H -0.1033 0.4354 0.3887 0.021 Uiso 1 1 calc R . . . .
H58B H -0.1334 0.3766 0.4485 0.021 Uiso 1 1 calc R . . . .
C32 C 0.6796(3) 0.6629(2) 0.40960(14) 0.0216(8) Uani 1 1 d . . . . .
H32A H 0.6860 0.7193 0.4053 0.026 Uiso 1 1 calc R . . . .
H32B H 0.6194 0.6492 0.4412 0.026 Uiso 1 1 calc R . . . .
C17 C 1.0388(4) 0.7923(2) 0.2118(2) 0.0435(12) Uani 1 1 d . . . . .
H17 H 1.0709 0.7401 0.2224 0.052 Uiso 1 1 calc R . . . .
C54 C 0.4332(3) 0.7965(3) -0.00232(18) 0.0424(11) Uani 1 1 d . . . . .
H54A H 0.4006 0.8409 -0.0235 0.051 Uiso 1 1 calc R . . . .
H54B H 0.4929 0.7777 -0.0303 0.051 Uiso 1 1 calc R . . . .
C81 C 0.0974(2) -0.03825(19) 0.37163(14) 0.0177(7) Uani 1 1 d . . . . .
H81 H 0.0639 -0.0338 0.4134 0.021 Uiso 1 1 calc R . . . .
C55 C 0.4663(3) 0.8235(2) 0.04752(17) 0.0348(10) Uani 1 1 d . . . . .
H55A H 0.5165 0.8628 0.0308 0.042 Uiso 1 1 calc R . . . .
H55B H 0.4078 0.8479 0.0730 0.042 Uiso 1 1 calc R . . . .
C82 C 0.0134(3) -0.0569(2) 0.34525(14) 0.0208(8) Uani 1 1 d . . . . .
H82A H -0.0368 -0.0127 0.3450 0.025 Uiso 1 1 calc R . . . .
H82B H 0.0417 -0.0660 0.3044 0.025 Uiso 1 1 calc R . . . .
C89 C 0.2573(3) 0.0272(2) 0.16539(15) 0.0299(9) Uani 1 1 d . . . . .
H89A H 0.2272 0.0021 0.1403 0.036 Uiso 1 1 calc R . . . .
H89B H 0.2593 0.0831 0.1500 0.036 Uiso 1 1 calc R . . . .
C26 C 0.4675(3) 0.5500(2) 0.40742(15) 0.0250(8) Uani 1 1 d . . . . .
H26A H 0.5306 0.5391 0.4204 0.030 Uiso 1 1 calc R . . . .
H26B H 0.4746 0.5248 0.3724 0.030 Uiso 1 1 calc R . . . .
C35 C 0.6008(3) 0.9194(2) 0.30145(16) 0.0268(8) Uani 1 1 d . . . . .
H35A H 0.5468 0.9360 0.2809 0.032 Uiso 1 1 calc R . . . .
H35B H 0.6613 0.9467 0.2792 0.032 Uiso 1 1 calc R . . . .
C15 C 1.1844(3) 0.8443(3) 0.1277(2) 0.0582(14) Uani 1 1 d . . . . .
H15A H 1.1997 0.7914 0.1187 0.087 Uiso 1 1 calc GR . . . .
H15B H 1.2336 0.8572 0.1473 0.087 Uiso 1 1 calc GR . . . .
H15C H 1.1872 0.8804 0.0914 0.087 Uiso 1 1 calc GR . . . .
C25 C 0.3810(3) 0.5161(2) 0.45616(15) 0.0273(8) Uani 1 1 d . . . . .
H25A H 0.3931 0.4594 0.4643 0.033 Uiso 1 1 calc R . . . .
H25B H 0.3782 0.5374 0.4924 0.033 Uiso 1 1 calc R . . . .
C18 C 0.9472(4) 0.8217(3) 0.24269(17) 0.0400(11) Uani 1 1 d . . . . .
H18 H 0.9036 0.7948 0.2792 0.048 Uiso 1 1 calc R . . . .
C10 C 0.7220(3) 0.9747(2) 0.03419(15) 0.0266(8) Uani 1 1 d . . . . .
C3 C 1.1204(4) 0.5862(3) 0.0880(2) 0.0645(16) Uani 1 1 d . . . . .
H3A H 1.1560 0.6222 0.1016 0.097 Uiso 1 1 calc GR . . . .
H3B H 1.1678 0.5454 0.0723 0.097 Uiso 1 1 calc GR . . . .
H3C H 1.0686 0.5630 0.1209 0.097 Uiso 1 1 calc GR . . . .
C41 C 0.2664(3) 0.4616(3) 0.27613(19) 0.0464(12) Uani 1 1 d . . . . .
H41A H 0.2543 0.4318 0.2472 0.056 Uiso 1 1 calc R . . . .
H41B H 0.2757 0.4244 0.3107 0.056 Uiso 1 1 calc R . . . .
C67 C -0.3829(3) 0.3217(3) 0.43833(19) 0.0380(11) Uani 1 1 d . . . . .
H67A H -0.4294 0.3682 0.4379 0.046 Uiso 1 1 calc R . . . .
H67B H -0.3699 0.3089 0.4779 0.046 Uiso 1 1 calc R . . . .
C94 C 0.6349(4) 0.1901(4) 0.2056(3) 0.0755(18) Uani 1 1 d . . . . .
H94A H 0.6003 0.1414 0.2204 0.091 Uiso 0.395(3) 1 calc R . P A 2
H94B H 0.6935 0.1893 0.2225 0.091 Uiso 0.395(3) 1 calc R . P A 2
H94 H 0.7042 0.1697 0.2077 0.091 Uiso 0.605(3) 1 calc R . P A 1
C43 C 0.1644(3) 0.5758(3) 0.2432(2) 0.0485(12) Uani 1 1 d . . . . .
H43A H 0.1062 0.6117 0.2560 0.058 Uiso 1 1 calc R . . . .
H43B H 0.1510 0.5505 0.2121 0.058 Uiso 1 1 calc R . . . .
C40 C 0.3619(3) 0.5051(2) 0.24943(17) 0.0359(10) Uani 1 1 d . . . . .
H40A H 0.4179 0.4681 0.2352 0.043 Uiso 1 1 calc R . . . .
H40B H 0.3792 0.5290 0.2800 0.043 Uiso 1 1 calc R . . . .
C16 C 1.0832(3) 0.8500(2) 0.16663(18) 0.0321(9) Uani 1 1 d . . . . .
C20 C 1.0152(3) 0.9161(2) 0.17048(14) 0.0211(8) Uani 1 1 d . . . . .
H20 H 1.0282 0.9685 0.1472 0.025 Uiso 1 1 calc R . . . .
C44 C 0.2589(3) 0.6219(3) 0.2182(2) 0.0410(11) Uani 1 1 d . . . . .
H44A H 0.2493 0.6608 0.1846 0.049 Uiso 1 1 calc R . . . .
H44B H 0.2705 0.6495 0.2485 0.049 Uiso 1 1 calc R . . . .
C11 C 0.7353(3) 0.9264(2) -0.00917(15) 0.0261(8) Uani 1 1 d . . . . .
H11 H 0.6807 0.9002 -0.0177 0.031 Uiso 1 1 calc R . . . .
C71 C -0.1283(4) 0.3580(3) 0.1794(2) 0.0384(14) Uani 0.884(8) 1 d . . P B 1
H71A H -0.0616 0.3394 0.1579 0.046 Uiso 0.884(8) 1 calc R . P B 1
H71B H -0.1787 0.3452 0.1600 0.046 Uiso 0.884(8) 1 calc R . P B 1
C6 C 1.0421(3) 0.7122(3) -0.03659(17) 0.0388(11) Uani 1 1 d . . . . .
H6 H 1.0523 0.7524 -0.0722 0.047 Uiso 1 1 calc R . . . .
C12 C 0.8356(3) 0.9264(2) -0.04174(14) 0.0266(8) Uani 1 1 d . . . . .
H12 H 0.8638 0.9018 -0.0777 0.032 Uiso 1 1 calc R . . . .
C14 C 0.8165(3) 1.0048(2) 0.02730(15) 0.0290(9) Uani 1 1 d . . . . .
H14 H 0.8300 1.0448 0.0491 0.035 Uiso 1 1 calc R . . . .
C42 C 0.1767(3) 0.5154(3) 0.29419(18) 0.0447(12) Uani 1 1 d . . . . .
H42A H 0.1850 0.5409 0.3264 0.054 Uiso 1 1 calc R . . . .
H42B H 0.1158 0.4856 0.3087 0.054 Uiso 1 1 calc R . . . .
C65 C -0.3599(3) 0.1839(3) 0.4204(2) 0.0443(12) Uani 1 1 d . . . . .
H65A H -0.3919 0.1428 0.4092 0.053 Uiso 1 1 calc R . . . .
H65B H -0.3453 0.1644 0.4590 0.053 Uiso 1 1 calc R . . . .
O1 O 0.5706(7) 0.2555(6) 0.2141(4) 0.0549(17) Uani 0.395(3) 1 d . . P A 2
C96 C 0.5362(10) 0.2478(8) 0.2734(5) 0.0549(17) Uani 0.395(3) 1 d . . P A 2
H96A H 0.5938 0.2396 0.2918 0.066 Uiso 0.395(3) 1 calc R . P A 2
H96B H 0.4958 0.2019 0.2872 0.066 Uiso 0.395(3) 1 calc R . P A 2
C97 C 0.4726(9) 0.3191(7) 0.2921(5) 0.0549(17) Uani 0.395(3) 1 d . . P A 2
H97A H 0.4212 0.3317 0.2698 0.082 Uiso 0.395(3) 1 calc GR . P A 2
H97B H 0.5152 0.3628 0.2847 0.082 Uiso 0.395(3) 1 calc GR . P A 2
H97C H 0.4403 0.3086 0.3340 0.082 Uiso 0.395(3) 1 calc GR . P A 2
C95 C 0.6654(12) 0.2108(9) 0.1298(6) 0.0549(17) Uani 0.395(3) 1 d . . P A 2
H95A H 0.7002 0.1654 0.1133 0.082 Uiso 0.395(3) 1 calc GR . P A 2
H95B H 0.7091 0.2542 0.1172 0.082 Uiso 0.395(3) 1 calc GR . P A 2
H95C H 0.6040 0.2246 0.1160 0.082 Uiso 0.395(3) 1 calc GR . P A 2
C74A C -0.014(2) 0.3974(19) 0.2520(14) 0.026(9) Uiso 0.116(8) 1 d . . P B 2
H74C H 0.0478 0.3751 0.2280 0.031 Uiso 0.116(8) 1 calc R . P B 2
H74D H 0.0033 0.4186 0.2836 0.031 Uiso 0.116(8) 1 calc R . P B 2
C71A C -0.183(3) 0.377(2) 0.1966(16) 0.029(9) Uiso 0.116(8) 1 d . . P B 2
H71C H -0.1807 0.3511 0.1624 0.035 Uiso 0.116(8) 1 calc R . P B 2
H71D H -0.2537 0.3927 0.2126 0.035 Uiso 0.116(8) 1 calc R . 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
Pd1 Mo2 2.8878(4) . ?
Pd1 Mo3 2.8758(4) . ?
Pd1 Mo1 2.9155(4) . ?
Pd1 S3 2.3865(9) . ?
Pd1 S1 2.4070(9) . ?
Pd1 S2 2.3862(8) . ?
Pd1 C1 1.970(3) . ?
Pd2 Cl5 2.3128(9) . ?
Pd2 Cl7 2.2997(9) . ?
Pd2 Cl6 2.3474(9) . ?
Pd2 C2 1.902(3) . ?
Ru2 Cl3 2.3508(8) . ?
Ru2 P4 2.4370(9) . ?
Ru2 Cl4 2.3529(8) . ?
Ru2 P3 2.4154(9) . ?
Ru2 C2 1.668(3) . ?
Ru1 Cl2 2.3759(9) . ?
Ru1 Cl1 2.3731(9) . ?
Ru1 P1 2.4304(9) . ?
Ru1 P2 2.4239(9) . ?
Ru1 C1 1.672(3) . ?
Mo2 Mo3 2.8338(4) . ?
Mo2 Mo1 2.8032(5) . ?
Mo2 S3 2.3205(8) . ?
Mo2 S4 2.3182(9) . ?
Mo2 S2 2.3196(9) . ?
Mo2 C13 2.338(3) . ?
Mo2 C10 2.368(4) . ?
Mo2 C11 2.348(3) . ?
Mo2 C12 2.332(3) . ?
Mo2 C14 2.343(4) . ?
Mo3 Mo1 2.8669(4) . ?
Mo3 S3 2.3226(9) . ?
Mo3 S4 2.3238(9) . ?
Mo3 S1 2.3341(9) . ?
Mo3 C19 2.362(3) . ?
Mo3 C17 2.360(4) . ?
Mo3 C18 2.354(4) . ?
Mo3 C16 2.366(4) . ?
Mo3 C20 2.330(3) . ?
Mo1 S4 2.3114(9) . ?
Mo1 S1 2.3345(9) . ?
Mo1 S2 2.3113(9) . ?
Mo1 C8 2.360(4) . ?
Mo1 C4 2.372(4) . ?
Mo1 C7 2.374(4) . ?
Mo1 C5 2.328(3) . ?
Mo1 C6 2.344(4) . ?
P4 C75 1.863(3) . ?
P4 C87 1.857(3) . ?
P4 C81 1.850(3) . ?
P3 C69 1.842(3) . ?
P3 C57 1.859(3) . ?
P3 C63 1.850(3) . ?
P1 C33 1.853(3) . ?
P1 C21 1.863(3) . ?
P1 C27 1.850(3) . ?
P2 C39 1.869(3) . ?
P2 C51 1.849(4) . ?
P2 C45 1.850(4) . ?
Cl9 C93 1.742(4) . ?
Cl10 C93 1.747(4) . ?
Cl8 C93 1.761(4) . ?
Cl12 C94 1.837(6) . ?
Cl11 C94 1.610(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(5) . ?
C28 C27 1.536(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.520(6) . ?
C48 C47 1.504(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(5) . ?
Cl13 C94 1.831(7) . ?
C39 H39 1.0000 . ?
C39 C40 1.535(5) . ?
C39 C44 1.513(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.525(5) . ?
C60 C59 1.522(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.545(5) . ?
C64 C65 1.529(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.527(4) . ?
C75 H75 1.0000 . ?
C75 C80 1.539(4) . ?
C75 C76 1.525(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C63 1.538(5) . ?
C68 C67 1.523(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.533(5) . ?
C73 C72 1.513(6) . ?
C73 C74A 1.65(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.538(5) . ?
C79 C78 1.512(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C69 1.507(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.524(5) . ?
C77 C76 1.530(5) . ?
C87 H87 1.0000 . ?
C87 C88 1.530(5) . ?
C87 C92 1.543(5) . ?
C69 H69 1.0000 . ?
C69 H69A 1.0000 . ?
C69 C70 1.523(5) . ?
C69 C74A 1.38(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.526(5) . ?
C86 C81 1.528(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.521(5) . ?
C33 H33 1.0000 . ?
C33 C38 1.540(4) . ?
C33 C34 1.537(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.528(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.496(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.527(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.528(5) . ?
C66 C65 1.510(6) . ?
C8 H8 1.0000 . ?
C8 C4 1.447(6) . ?
C8 C7 1.400(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.511(5) . ?
C83 C82 1.532(5) . ?
C57 H57 1.0000 . ?
C57 C62 1.538(4) . ?
C57 C58 1.533(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.524(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.519(5) . ?
C4 C5 1.412(6) . ?
C4 C3 1.452(6) . ?
C13 H13 1.0000 . ?
C13 C12 1.401(5) . ?
C13 C14 1.401(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C51 1.527(5) . ?
C56 C55 1.524(5) . ?
C93 H93 1.0000 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.521(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.545(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C22 1.529(5) . ?
C21 C26 1.527(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.485(7) . ?
C72 C71A 1.39(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C84 1.527(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.528(5) . ?
C7 H7 1.0000 . ?
C7 C6 1.392(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.528(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.532(5) . ?
C23 C24 1.520(5) . ?
C63 H63 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C45 1.533(5) . ?
C27 H27 1.0000 . ?
C27 C32 1.533(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C91 1.535(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.525(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.521(5) . ?
C19 H19 1.0000 . ?
C19 C18 1.390(6) . ?
C19 C20 1.398(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.518(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.521(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.522(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.512(6) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 H70C 0.9900 . ?
C70 H70D 0.9900 . ?
C70 C71 1.534(6) . ?
C70 C71A 1.52(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.388(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.524(5) . ?
C45 H45 1.0000 . ?
C45 C46 1.535(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C17 H17 1.0000 . ?
C17 C18 1.393(6) . ?
C17 C16 1.410(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.537(5) . ?
C81 H81 1.0000 . ?
C81 C82 1.539(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.530(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.475(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C18 H18 1.0000 . ?
C10 C11 1.415(5) . ?
C10 C14 1.418(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.532(5) . ?
C41 C42 1.503(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 H94 1.0000 . ?
C94 O1 1.393(10) . ?
C94 C95 1.737(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.540(5) . ?
C43 C42 1.508(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C16 C20 1.423(5) . ?
C20 H20 1.0000 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.408(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C6 H6 1.0000 . ?
C12 H12 1.0000 . ?
C14 H14 1.0000 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O1 C96 1.363(14) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.523(16) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?

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
Mo2 Pd1 Mo1 57.766(10) . . ?
Mo3 Pd1 Mo2 58.901(10) . . ?
Mo3 Pd1 Mo1 59.341(10) . . ?
S3 Pd1 Mo2 51.13(2) . . ?
S3 Pd1 Mo3 51.36(2) . . ?
S3 Pd1 Mo1 97.21(2) . . ?
S3 Pd1 S1 101.85(3) . . ?
S1 Pd1 Mo2 96.70(2) . . ?
S1 Pd1 Mo3 51.51(2) . . ?
S1 Pd1 Mo1 50.94(2) . . ?
S2 Pd1 Mo2 51.11(2) . . ?
S2 Pd1 Mo3 97.91(2) . . ?
S2 Pd1 Mo1 50.49(2) . . ?
S2 Pd1 S3 100.67(3) . . ?
S2 Pd1 S1 99.85(3) . . ?
C1 Pd1 Mo2 145.01(10) . . ?
C1 Pd1 Mo3 143.55(9) . . ?
C1 Pd1 Mo1 148.00(9) . . ?
C1 Pd1 S3 114.78(10) . . ?
C1 Pd1 S1 118.25(10) . . ?
C1 Pd1 S2 118.48(9) . . ?
Cl5 Pd2 Cl6 89.94(3) . . ?
Cl7 Pd2 Cl5 176.27(3) . . ?
Cl7 Pd2 Cl6 92.43(4) . . ?
C2 Pd2 Cl5 88.49(9) . . ?
C2 Pd2 Cl7 89.21(9) . . ?
C2 Pd2 Cl6 177.86(10) . . ?
Cl3 Ru2 P4 89.01(3) . . ?
Cl3 Ru2 Cl4 151.27(3) . . ?
Cl3 Ru2 P3 86.12(3) . . ?
Cl4 Ru2 P4 87.53(3) . . ?
Cl4 Ru2 P3 90.88(3) . . ?
P3 Ru2 P4 166.84(3) . . ?
C2 Ru2 Cl3 101.36(11) . . ?
C2 Ru2 P4 97.71(11) . . ?
C2 Ru2 Cl4 107.37(11) . . ?
C2 Ru2 P3 95.24(11) . . ?
Cl2 Ru1 P1 89.95(3) . . ?
Cl2 Ru1 P2 86.38(3) . . ?
Cl1 Ru1 Cl2 158.60(3) . . ?
Cl1 Ru1 P1 86.55(3) . . ?
Cl1 Ru1 P2 90.35(3) . . ?
P2 Ru1 P1 161.70(3) . . ?
C1 Ru1 Cl2 101.68(12) . . ?
C1 Ru1 Cl1 99.72(12) . . ?
C1 Ru1 P1 99.80(11) . . ?
C1 Ru1 P2 98.50(11) . . ?
Mo3 Mo2 Pd1 60.338(10) . . ?
Mo1 Mo2 Pd1 61.613(11) . . ?
Mo1 Mo2 Mo3 61.137(11) . . ?
S3 Mo2 Pd1 53.20(2) . . ?
S3 Mo2 Mo3 52.42(2) . . ?
S3 Mo2 Mo1 101.98(2) . . ?
S3 Mo2 C13 125.56(10) . . ?
S3 Mo2 C10 87.48(9) . . ?
S3 Mo2 C11 116.24(10) . . ?
S3 Mo2 C12 145.98(10) . . ?
S3 Mo2 C14 92.74(9) . . ?
S4 Mo2 Pd1 100.76(2) . . ?
S4 Mo2 Mo3 52.47(2) . . ?
S4 Mo2 Mo1 52.63(2) . . ?
S4 Mo2 S3 102.75(3) . . ?
S4 Mo2 S2 103.71(3) . . ?
S4 Mo2 C13 84.77(10) . . ?
S4 Mo2 C10 139.04(9) . . ?
S4 Mo2 C11 136.59(9) . . ?
S4 Mo2 C12 101.61(10) . . ?
S4 Mo2 C14 104.23(10) . . ?
S2 Mo2 Pd1 53.20(2) . . ?
S2 Mo2 Mo3 100.71(2) . . ?
S2 Mo2 Mo1 52.61(2) . . ?
S2 Mo2 S3 104.71(3) . . ?
S2 Mo2 C13 126.02(9) . . ?
S2 Mo2 C10 111.90(10) . . ?
S2 Mo2 C11 84.87(9) . . ?
S2 Mo2 C12 92.10(10) . . ?
S2 Mo2 C14 142.64(10) . . ?
C13 Mo2 Pd1 174.46(9) . . ?
C13 Mo2 Mo3 123.98(9) . . ?
C13 Mo2 Mo1 122.96(10) . . ?
C13 Mo2 C10 58.24(13) . . ?
C13 Mo2 C11 57.73(12) . . ?
C13 Mo2 C14 34.82(13) . . ?
C10 Mo2 Pd1 116.42(9) . . ?
C10 Mo2 Mo3 134.01(9) . . ?
C10 Mo2 Mo1 163.30(10) . . ?
C11 Mo2 Pd1 117.26(9) . . ?
C11 Mo2 Mo3 168.21(9) . . ?
C11 Mo2 Mo1 129.23(9) . . ?
C11 Mo2 C10 34.92(13) . . ?
C12 Mo2 Pd1 142.36(9) . . ?
C12 Mo2 Mo3 153.06(9) . . ?
C12 Mo2 Mo1 111.65(10) . . ?
C12 Mo2 C13 34.93(12) . . ?
C12 Mo2 C10 58.65(13) . . ?
C12 Mo2 C11 35.02(13) . . ?
C12 Mo2 C14 58.26(13) . . ?
C14 Mo2 Pd1 141.60(9) . . ?
C14 Mo2 Mo3 115.93(9) . . ?
C14 Mo2 Mo1 154.64(10) . . ?
C14 Mo2 C10 35.04(13) . . ?
C14 Mo2 C11 57.78(13) . . ?
Mo2 Mo3 Pd1 60.761(10) . . ?
Mo2 Mo3 Mo1 58.906(11) . . ?
Mo1 Mo3 Pd1 61.019(10) . . ?
S3 Mo3 Pd1 53.38(2) . . ?
S3 Mo3 Mo2 52.35(2) . . ?
S3 Mo3 Mo1 100.07(2) . . ?
S3 Mo3 S4 102.51(3) . . ?
S3 Mo3 S1 106.10(3) . . ?
S3 Mo3 C19 83.55(10) . . ?
S3 Mo3 C17 134.74(13) . . ?
S3 Mo3 C18 100.42(12) . . ?
S3 Mo3 C16 137.56(10) . . ?
S3 Mo3 C20 102.64(9) . . ?
S4 Mo3 Pd1 100.97(2) . . ?
S4 Mo3 Mo2 52.29(2) . . ?
S4 Mo3 Mo1 51.60(2) . . ?
S4 Mo3 S1 101.38(3) . . ?
S4 Mo3 C19 126.00(10) . . ?
S4 Mo3 C17 117.75(13) . . ?
S4 Mo3 C18 146.55(11) . . ?
S4 Mo3 C16 88.81(10) . . ?
S4 Mo3 C20 93.36(9) . . ?
S1 Mo3 Pd1 53.82(2) . . ?
S1 Mo3 Mo2 99.91(2) . . ?
S1 Mo3 Mo1 52.12(2) . . ?
S1 Mo3 C19 128.78(10) . . ?
S1 Mo3 C17 86.28(10) . . ?
S1 Mo3 C18 95.22(11) . . ?
S1 Mo3 C16 111.54(10) . . ?
C19 Mo3 Pd1 122.97(9) . . ?
C19 Mo3 Mo2 123.02(10) . . ?
C19 Mo3 Mo1 175.93(9) . . ?
C19 Mo3 C16 57.79(13) . . ?
C17 Mo3 Pd1 129.63(11) . . ?
C17 Mo3 Mo2 168.99(12) . . ?
C17 Mo3 Mo1 120.47(12) . . ?
C17 Mo3 C19 56.85(15) . . ?
C17 Mo3 C16 34.71(15) . . ?
C18 Mo3 Pd1 112.25(11) . . ?
C18 Mo3 Mo2 151.65(12) . . ?
C18 Mo3 Mo1 145.33(12) . . ?
C18 Mo3 C19 34.28(14) . . ?
C18 Mo3 C17 34.38(16) . . ?
C18 Mo3 C16 57.98(15) . . ?
C16 Mo3 Pd1 163.56(11) . . ?
C16 Mo3 Mo2 134.50(11) . . ?
C16 Mo3 Mo1 118.18(9) . . ?
C20 Mo3 Pd1 154.11(9) . . ?
C20 Mo3 Mo2 115.11(9) . . ?
C20 Mo3 Mo1 141.77(8) . . ?
C20 Mo3 S1 143.77(9) . . ?
C20 Mo3 C19 34.66(12) . . ?
C20 Mo3 C17 57.67(13) . . ?
C20 Mo3 C18 57.83(13) . . ?
C20 Mo3 C16 35.26(13) . . ?
Mo2 Mo1 Pd1 60.621(10) . . ?
Mo2 Mo1 Mo3 59.957(11) . . ?
Mo3 Mo1 Pd1 59.640(10) . . ?
S4 Mo1 Pd1 100.13(2) . . ?
S4 Mo1 Mo2 52.84(2) . . ?
S4 Mo1 Mo3 51.99(2) . . ?
S4 Mo1 S1 101.74(3) . . ?
S4 Mo1 C8 143.30(10) . . ?
S4 Mo1 C4 113.42(12) . . ?
S4 Mo1 C7 123.42(11) . . ?
S4 Mo1 C5 85.36(10) . . ?
S4 Mo1 C6 90.38(11) . . ?
S1 Mo1 Pd1 53.19(2) . . ?
S1 Mo1 Mo2 100.77(2) . . ?
S1 Mo1 Mo3 52.11(2) . . ?
S1 Mo1 C8 97.51(11) . . ?
S1 Mo1 C4 89.34(10) . . ?
S1 Mo1 C7 130.95(11) . . ?
S1 Mo1 C6 147.87(11) . . ?
S2 Mo1 Pd1 52.80(2) . . ?
S2 Mo1 Mo2 52.88(2) . . ?
S2 Mo1 Mo3 99.96(2) . . ?
S2 Mo1 S4 104.18(3) . . ?
S2 Mo1 S1 104.27(3) . . ?
S2 Mo1 C8 100.89(11) . . ?
S2 Mo1 C4 136.37(11) . . ?
S2 Mo1 C7 83.80(12) . . ?
S2 Mo1 C5 135.64(11) . . ?
S2 Mo1 C6 101.32(11) . . ?
C8 Mo1 Pd1 116.40(10) . . ?
C8 Mo1 Mo2 151.06(11) . . ?
C8 Mo1 Mo3 146.75(11) . . ?
C8 Mo1 C4 35.62(14) . . ?
C8 Mo1 C7 34.41(15) . . ?
C4 Mo1 Pd1 134.56(10) . . ?
C4 Mo1 Mo2 164.18(11) . . ?
C4 Mo1 Mo3 120.23(10) . . ?
C4 Mo1 C7 57.53(15) . . ?
C7 Mo1 Pd1 125.68(11) . . ?
C7 Mo1 Mo2 120.60(12) . . ?
C7 Mo1 Mo3 174.57(11) . . ?
C5 Mo1 Pd1 168.70(10) . . ?
C5 Mo1 Mo2 129.46(10) . . ?
C5 Mo1 Mo3 118.63(10) . . ?
C5 Mo1 S1 116.19(10) . . ?
C5 Mo1 C8 58.05(14) . . ?
C5 Mo1 C4 34.97(13) . . ?
C5 Mo1 C7 56.43(15) . . ?
C5 Mo1 C6 34.55(14) . . ?
C6 Mo1 Pd1 153.67(11) . . ?
C6 Mo1 Mo2 110.12(11) . . ?
C6 Mo1 Mo3 140.39(11) . . ?
C6 Mo1 C8 58.44(15) . . ?
C6 Mo1 C4 58.60(14) . . ?
C6 Mo1 C7 34.32(14) . . ?
C75 P4 Ru2 113.42(11) . . ?
C87 P4 Ru2 111.68(11) . . ?
C87 P4 C75 104.79(15) . . ?
C81 P4 Ru2 113.10(11) . . ?
C81 P4 C75 102.66(15) . . ?
C81 P4 C87 110.56(15) . . ?
Mo2 S3 Pd1 75.67(3) . . ?
Mo2 S3 Mo3 75.23(3) . . ?
Mo3 S3 Pd1 75.26(3) . . ?
C69 P3 Ru2 112.20(13) . . ?
C69 P3 C57 106.50(15) . . ?
C69 P3 C63 111.05(17) . . ?
C57 P3 Ru2 101.65(10) . . ?
C63 P3 Ru2 116.60(12) . . ?
C63 P3 C57 107.81(14) . . ?
C33 P1 Ru1 112.83(11) . . ?
C33 P1 C21 104.40(14) . . ?
C21 P1 Ru1 109.48(11) . . ?
C27 P1 Ru1 115.02(10) . . ?
C27 P1 C33 110.44(15) . . ?
C27 P1 C21 103.72(15) . . ?
Mo2 S4 Mo3 75.25(3) . . ?
Mo1 S4 Mo2 74.53(3) . . ?
Mo1 S4 Mo3 76.41(3) . . ?
Mo3 S1 Pd1 74.66(3) . . ?
Mo3 S1 Mo1 75.77(3) . . ?
Mo1 S1 Pd1 75.87(3) . . ?
Mo2 S2 Pd1 75.70(3) . . ?
Mo1 S2 Pd1 76.71(3) . . ?
Mo1 S2 Mo2 74.51(3) . . ?
C39 P2 Ru1 110.20(11) . . ?
C51 P2 Ru1 114.56(11) . . ?
C51 P2 C39 103.68(16) . . ?
C51 P2 C45 110.47(16) . . ?
C45 P2 Ru1 113.30(12) . . ?
C45 P2 C39 103.62(16) . . ?
Ru2 C2 Pd2 174.3(2) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 C27 110.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C47 C48 C49 111.5(3) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C28 C29 C30 112.3(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
P2 C39 H39 106.7 . . ?
C40 C39 P2 110.5(3) . . ?
C40 C39 H39 106.7 . . ?
C44 C39 P2 115.5(3) . . ?
C44 C39 H39 106.7 . . ?
C44 C39 C40 110.1(3) . . ?
H60A C60 H60B 108.1 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 C61 110.7(3) . . ?
H64A C64 H64B 108.2 . . ?
C63 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
C65 C64 C63 109.7(3) . . ?
C60 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
C60 C61 C62 111.1(3) . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
P4 C75 H75 106.1 . . ?
C80 C75 P4 114.5(2) . . ?
C80 C75 H75 106.1 . . ?
C76 C75 P4 113.6(2) . . ?
C76 C75 H75 106.1 . . ?
C76 C75 C80 109.9(3) . . ?
H68A C68 H68B 108.1 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 C63 110.5(3) . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
C72 C73 H73A 109.3 . . ?
C72 C73 H73B 109.3 . . ?
C72 C73 C74 111.7(4) . . ?
C72 C73 C74A 116.1(11) . . ?
H79A C79 H79B 107.9 . . ?
C80 C79 H79A 109.3 . . ?
C80 C79 H79B 109.3 . . ?
C78 C79 H79A 109.3 . . ?
C78 C79 H79B 109.3 . . ?
C78 C79 C80 111.7(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 108.0 . . ?
C69 C74 C73 110.9(3) . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H77A C77 H77B 108.0 . . ?
C78 C77 H77A 109.4 . . ?
C78 C77 H77B 109.4 . . ?
C78 C77 C76 111.4(3) . . ?
C76 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
P4 C87 H87 105.6 . . ?
C88 C87 P4 112.0(2) . . ?
C88 C87 H87 105.6 . . ?
C88 C87 C92 109.6(3) . . ?
C92 C87 P4 117.6(2) . . ?
C92 C87 H87 105.6 . . ?
P3 C69 H69 103.7 . . ?
P3 C69 H69A 92.0 . . ?
C74 C69 P3 117.9(3) . . ?
C74 C69 H69 103.7 . . ?
C74 C69 C70 111.2(3) . . ?
C70 C69 P3 114.5(3) . . ?
C70 C69 H69 103.7 . . ?
C70 C69 H69A 92.0 . . ?
C74A C69 P3 123.1(13) . . ?
C74A C69 H69A 92.0 . . ?
C74A C69 C70 122.0(13) . . ?
H86A C86 H86B 108.1 . . ?
C85 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
C85 C86 C81 110.3(3) . . ?
C81 C86 H86A 109.6 . . ?
C81 C86 H86B 109.6 . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C48 C49 C50 111.1(3) . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
P1 C33 H33 105.1 . . ?
C38 C33 P1 118.4(2) . . ?
C38 C33 H33 105.1 . . ?
C34 C33 P1 111.3(2) . . ?
C34 C33 H33 105.1 . . ?
C34 C33 C38 110.6(3) . . ?
C60 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C60 C59 C58 111.5(3) . . ?
H59A C59 H59B 108.0 . . ?
C58 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C37 C38 C33 110.7(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H66A C66 H66B 108.0 . . ?
C67 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
C65 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C65 C66 C67 111.2(3) . . ?
Mo1 C8 H8 126.4 . . ?
C4 C8 Mo1 72.6(2) . . ?
C4 C8 H8 126.4 . . ?
C7 C8 Mo1 73.4(2) . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C4 106.6(4) . . ?
H83A C83 H83B 108.0 . . ?
C84 C83 H83A 109.3 . . ?
C84 C83 H83B 109.3 . . ?
C84 C83 C82 111.6(3) . . ?
C82 C83 H83A 109.3 . . ?
C82 C83 H83B 109.3 . . ?
P3 C57 H57 106.4 . . ?
C62 C57 P3 110.2(2) . . ?
C62 C57 H57 106.4 . . ?
C58 C57 P3 117.7(2) . . ?
C58 C57 H57 106.4 . . ?
C58 C57 C62 109.1(3) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 C87 110.8(3) . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C61 C62 C57 111.2(3) . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C57 C62 H62A 109.4 . . ?
C57 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.2(3) . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C8 C4 Mo1 71.7(2) . . ?
C8 C4 C3 125.0(4) . . ?
C5 C4 Mo1 70.8(2) . . ?
C5 C4 C8 105.4(4) . . ?
C5 C4 C3 129.5(4) . . ?
C3 C4 Mo1 124.3(3) . . ?
Mo2 C13 H13 125.6 . . ?
C12 C13 Mo2 72.3(2) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 Mo2 72.8(2) . . ?
C14 C13 H13 125.6 . . ?
C14 C13 C12 108.6(3) . . ?
H56A C56 H56B 108.2 . . ?
C51 C56 H56A 109.7 . . ?
C51 C56 H56B 109.7 . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
C55 C56 C51 109.8(3) . . ?
Cl9 C93 Cl10 111.9(2) . . ?
Cl9 C93 Cl8 110.2(2) . . ?
Cl9 C93 H93 108.7 . . ?
Cl10 C93 Cl8 108.6(2) . . ?
Cl10 C93 H93 108.7 . . ?
Cl8 C93 H93 108.7 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C48 C47 C46 112.5(3) . . ?
H47A C47 H47B 107.8 . . ?
C46 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
P2 C51 H51 105.1 . . ?
C56 C51 P2 115.7(2) . . ?
C56 C51 H51 105.1 . . ?
C56 C51 C52 110.4(3) . . ?
C52 C51 P2 114.2(3) . . ?
C52 C51 H51 105.1 . . ?
C75 C80 H80A 109.7 . . ?
C75 C80 H80B 109.7 . . ?
C79 C80 C75 109.7(3) . . ?
C79 C80 H80A 109.7 . . ?
C79 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
P1 C21 H21 107.1 . . ?
C22 C21 P1 109.6(2) . . ?
C22 C21 H21 107.1 . . ?
C26 C21 P1 114.7(2) . . ?
C26 C21 H21 107.1 . . ?
C26 C21 C22 110.7(3) . . ?
C79 C78 C77 111.3(3) . . ?
C79 C78 H78A 109.4 . . ?
C79 C78 H78B 109.4 . . ?
C77 C78 H78A 109.4 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
C73 C72 H72C 107.2 . . ?
C73 C72 H72D 107.2 . . ?
C73 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
H72C C72 H72D 106.8 . . ?
H72A C72 H72B 107.8 . . ?
C71 C72 C73 112.7(4) . . ?
C71 C72 H72A 109.1 . . ?
C71 C72 H72B 109.1 . . ?
C71A C72 C73 120.6(15) . . ?
C71A C72 H72C 107.2 . . ?
C71A C72 H72D 107.2 . . ?
C75 C76 C77 110.3(3) . . ?
C75 C76 H76A 109.6 . . ?
C75 C76 H76B 109.6 . . ?
C77 C76 H76A 109.6 . . ?
C77 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 C84 110.6(3) . . ?
H85A C85 H85B 108.1 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C38 C37 C36 111.9(3) . . ?
H37A C37 H37B 107.9 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
Mo1 C7 H7 124.7 . . ?
C8 C7 Mo1 72.2(2) . . ?
C8 C7 H7 124.7 . . ?
C6 C7 Mo1 71.7(2) . . ?
C6 C7 C8 110.6(4) . . ?
C6 C7 H7 124.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.7(3) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C24 C23 C22 111.4(3) . . ?
P3 C63 H63 105.8 . . ?
C64 C63 P3 112.1(2) . . ?
C64 C63 H63 105.8 . . ?
C68 C63 P3 117.5(2) . . ?
C68 C63 C64 108.8(3) . . ?
C68 C63 H63 105.8 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C49 C50 C45 111.1(3) . . ?
H50A C50 H50B 108.0 . . ?
C45 C50 H50A 109.4 . . ?
C45 C50 H50B 109.4 . . ?
P1 C27 H27 105.5 . . ?
C28 C27 P1 113.6(2) . . ?
C28 C27 H27 105.5 . . ?
C32 C27 P1 114.1(2) . . ?
C32 C27 C28 111.5(3) . . ?
C32 C27 H27 105.5 . . ?
C21 C22 C23 111.5(3) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C87 C92 H92A 109.8 . . ?
C87 C92 H92B 109.8 . . ?
H92A C92 H92B 108.3 . . ?
C91 C92 C87 109.2(3) . . ?
C91 C92 H92A 109.8 . . ?
C91 C92 H92B 109.8 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.2(3) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 C25 110.4(3) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
Mo3 C19 H19 125.6 . . ?
C18 C19 Mo3 72.5(2) . . ?
C18 C19 H19 125.6 . . ?
C18 C19 C20 108.6(4) . . ?
C20 C19 Mo3 71.43(19) . . ?
C20 C19 H19 125.6 . . ?
C92 C91 H91A 109.2 . . ?
C92 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C90 C91 C92 111.8(3) . . ?
C90 C91 H91A 109.2 . . ?
C90 C91 H91B 109.2 . . ?
Ru1 C1 Pd1 178.3(2) . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C91 C90 C89 110.7(3) . . ?
H90A C90 H90B 108.1 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.1(3) . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 C52 112.0(3) . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C83 C84 C85 111.1(3) . . ?
C83 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
C85 C84 H84A 109.4 . . ?
C85 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C69 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C69 C70 H70C 107.9 . . ?
C69 C70 H70D 107.9 . . ?
C69 C70 C71 111.1(4) . . ?
H70A C70 H70B 108.0 . . ?
H70C C70 H70D 107.2 . . ?
C71 C70 H70A 109.4 . . ?
C71 C70 H70B 109.4 . . ?
C71A C70 C69 117.8(13) . . ?
C71A C70 H70C 107.9 . . ?
C71A C70 H70D 107.9 . . ?
Mo1 C5 H5 124.3 . . ?
C4 C5 Mo1 74.2(2) . . ?
C4 C5 H5 124.3 . . ?
C6 C5 Mo1 73.4(2) . . ?
C6 C5 C4 111.0(4) . . ?
C6 C5 H5 124.3 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C35 C36 C37 110.3(3) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
P2 C45 H45 104.8 . . ?
C50 C45 P2 118.0(3) . . ?
C50 C45 H45 104.8 . . ?
C50 C45 C46 111.3(3) . . ?
C46 C45 P2 111.8(2) . . ?
C46 C45 H45 104.8 . . ?
C47 C46 C45 111.8(3) . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C59 C58 C57 110.8(3) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C31 C32 C27 110.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
Mo3 C17 H17 125.2 . . ?
C18 C17 Mo3 72.6(2) . . ?
C18 C17 H17 125.2 . . ?
C18 C17 C16 109.4(4) . . ?
C16 C17 Mo3 72.9(2) . . ?
C16 C17 H17 125.2 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C53 C54 C55 111.4(3) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
P4 C81 H81 104.8 . . ?
C86 C81 P4 115.1(2) . . ?
C86 C81 H81 104.8 . . ?
C86 C81 C82 110.9(3) . . ?
C82 C81 P4 115.0(2) . . ?
C82 C81 H81 104.8 . . ?
C56 C55 C54 111.5(3) . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C83 C82 C81 109.3(3) . . ?
C83 C82 H82A 109.8 . . ?
C83 C82 H82B 109.8 . . ?
C81 C82 H82A 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.3 . . ?
C88 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 C88 111.2(3) . . ?
C90 C89 H89A 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C21 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
C21 C26 C25 111.3(3) . . ?
H26A C26 H26B 108.0 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C34 C35 C36 110.6(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C24 C25 C26 111.4(3) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
Mo3 C18 H18 125.9 . . ?
C19 C18 Mo3 73.2(2) . . ?
C19 C18 C17 107.7(4) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 Mo3 73.0(2) . . ?
C17 C18 H18 125.9 . . ?
C9 C10 Mo2 123.7(3) . . ?
C11 C10 Mo2 71.7(2) . . ?
C11 C10 C9 126.6(4) . . ?
C11 C10 C14 106.2(3) . . ?
C14 C10 Mo2 71.5(2) . . ?
C14 C10 C9 127.2(4) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H41A C41 H41B 107.9 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C42 C41 C40 111.9(4) . . ?
C68 C67 C66 111.5(3) . . ?
C68 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
C66 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
Cl12 C94 H94 108.7 . . ?
Cl11 C94 Cl12 112.5(4) . . ?
Cl11 C94 Cl13 116.4(4) . . ?
Cl11 C94 H94 108.7 . . ?
Cl13 C94 Cl12 101.4(3) . . ?
Cl13 C94 H94 108.7 . . ?
H94A C94 H94B 110.2 . . ?
O1 C94 H94A 112.7 . . ?
O1 C94 H94B 112.7 . . ?
O1 C94 C95 95.2(7) . . ?
C95 C94 H94A 112.7 . . ?
C95 C94 H94B 112.7 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C42 C43 C44 111.1(4) . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C41 C40 C39 111.6(3) . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C17 C16 Mo3 72.4(2) . . ?
C17 C16 C15 126.2(4) . . ?
C17 C16 C20 106.0(4) . . ?
C15 C16 Mo3 126.1(3) . . ?
C20 C16 Mo3 71.00(19) . . ?
C20 C16 C15 127.6(4) . . ?
Mo3 C20 H20 125.6 . . ?
C19 C20 Mo3 73.9(2) . . ?
C19 C20 C16 108.2(3) . . ?
C19 C20 H20 125.6 . . ?
C16 C20 Mo3 73.7(2) . . ?
C16 C20 H20 125.6 . . ?
C39 C44 C43 110.4(4) . . ?
C39 C44 H44A 109.6 . . ?
C39 C44 H44B 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
Mo2 C11 H11 125.3 . . ?
C10 C11 Mo2 73.3(2) . . ?
C10 C11 H11 125.3 . . ?
C12 C11 Mo2 71.9(2) . . ?
C12 C11 C10 109.2(3) . . ?
C12 C11 H11 125.3 . . ?
C72 C71 C70 112.3(4) . . ?
C72 C71 H71A 109.1 . . ?
C72 C71 H71B 109.1 . . ?
C70 C71 H71A 109.1 . . ?
C70 C71 H71B 109.1 . . ?
H71A C71 H71B 107.9 . . ?
Mo1 C6 H6 126.5 . . ?
C7 C6 Mo1 74.0(2) . . ?
C7 C6 H6 126.5 . . ?
C5 C6 Mo1 72.1(2) . . ?
C5 C6 C7 106.2(4) . . ?
C5 C6 H6 126.5 . . ?
Mo2 C12 H12 126.1 . . ?
C13 C12 Mo2 72.79(19) . . ?
C13 C12 C11 107.3(3) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 Mo2 73.11(19) . . ?
C11 C12 H12 126.1 . . ?
Mo2 C14 H14 125.5 . . ?
C13 C14 Mo2 72.4(2) . . ?
C13 C14 C10 108.7(3) . . ?
C13 C14 H14 125.5 . . ?
C10 C14 Mo2 73.5(2) . . ?
C10 C14 H14 125.5 . . ?
C41 C42 C43 110.4(3) . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C64 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
C66 C65 C64 112.1(4) . . ?
C66 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C96 O1 C94 103.4(8) . . ?
O1 C96 H96A 109.3 . . ?
O1 C96 H96B 109.3 . . ?
O1 C96 C97 111.5(10) . . ?
H96A C96 H96B 108.0 . . ?
C97 C96 H96A 109.3 . . ?
C97 C96 H96B 109.3 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C73 C74A H74C 109.4 . . ?
C73 C74A H74D 109.4 . . ?
C69 C74A C73 111(2) . . ?
C69 C74A H74C 109.4 . . ?
C69 C74A H74D 109.4 . . ?
H74C C74A H74D 108.0 . . ?
C72 C71A C70 119(2) . . ?
C72 C71A H71C 107.5 . . ?
C72 C71A H71D 107.5 . . ?
C70 C71A H71C 107.5 . . ?
C70 C71A H71D 107.5 . . ?
H71C C71A H71D 107.0 . . ?

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
Ru2 P4 C75 C80 70.0(3) . . . . ?
Ru2 P4 C75 C76 -57.3(3) . . . . ?
Ru2 P4 C87 C88 -77.6(2) . . . . ?
Ru2 P4 C87 C92 154.2(2) . . . . ?
Ru2 P4 C81 C86 179.6(2) . . . . ?
Ru2 P4 C81 C82 48.7(3) . . . . ?
Ru2 P3 C69 C74 -143.8(3) . . . . ?
Ru2 P3 C69 C70 82.5(3) . . . . ?
Ru2 P3 C69 C74A -90.7(17) . . . . ?
Ru2 P3 C57 C62 -36.8(2) . . . . ?
Ru2 P3 C57 C58 -162.7(2) . . . . ?
Ru2 P3 C63 C64 -46.6(3) . . . . ?
Ru2 P3 C63 C68 -173.8(2) . . . . ?
Ru1 P1 C33 C38 154.8(2) . . . . ?
Ru1 P1 C33 C34 -75.3(2) . . . . ?
Ru1 P1 C21 C22 -47.6(2) . . . . ?
Ru1 P1 C21 C26 77.6(3) . . . . ?
Ru1 P1 C27 C28 46.8(3) . . . . ?
Ru1 P1 C27 C32 176.2(2) . . . . ?
Ru1 P2 C39 C40 -52.2(3) . . . . ?
Ru1 P2 C39 C44 73.7(3) . . . . ?
Ru1 P2 C51 C56 45.1(3) . . . . ?
Ru1 P2 C51 C52 174.9(2) . . . . ?
Ru1 P2 C45 C50 153.7(2) . . . . ?
Ru1 P2 C45 C46 -75.2(3) . . . . ?
Mo2 C13 C12 C11 65.5(2) . . . . ?
Mo2 C13 C14 C10 -65.0(3) . . . . ?
Mo2 C10 C11 C12 -63.3(3) . . . . ?
Mo2 C10 C14 C13 64.3(3) . . . . ?
Mo2 C11 C12 C13 -65.3(2) . . . . ?
Mo3 C19 C18 C17 65.4(3) . . . . ?
Mo3 C19 C20 C16 -66.3(2) . . . . ?
Mo3 C17 C18 C19 -65.5(3) . . . . ?
Mo3 C17 C16 C15 -122.3(4) . . . . ?
Mo3 C17 C16 C20 63.5(2) . . . . ?
Mo3 C16 C20 C19 66.4(2) . . . . ?
Mo1 C8 C4 C5 -63.3(2) . . . . ?
Mo1 C8 C4 C3 119.6(4) . . . . ?
Mo1 C8 C7 C6 61.7(3) . . . . ?
Mo1 C4 C5 C6 -64.7(3) . . . . ?
Mo1 C7 C6 C5 65.4(3) . . . . ?
Mo1 C5 C6 C7 -66.7(3) . . . . ?
P4 C75 C80 C79 172.3(2) . . . . ?
P4 C75 C76 C77 -171.4(2) . . . . ?
P4 C87 C88 C89 168.9(2) . . . . ?
P4 C87 C92 C91 -172.4(3) . . . . ?
P4 C81 C82 C83 -169.9(2) . . . . ?
P3 C69 C70 C71 -167.9(3) . . . . ?
P3 C69 C70 C71A 158.2(19) . . . . ?
P3 C69 C74A C73 -150.6(11) . . . . ?
P3 C57 C62 C61 171.8(2) . . . . ?
P3 C57 C58 C59 -176.1(2) . . . . ?
P1 C33 C38 C37 -175.4(3) . . . . ?
P1 C33 C34 C35 169.9(2) . . . . ?
P1 C21 C22 C23 -177.9(3) . . . . ?
P1 C21 C26 C25 -179.6(2) . . . . ?
P1 C27 C32 C31 174.5(2) . . . . ?
P2 C39 C40 C41 -176.5(3) . . . . ?
P2 C39 C44 C43 177.4(3) . . . . ?
P2 C51 C52 C53 171.3(3) . . . . ?
P2 C45 C46 C47 173.3(3) . . . . ?
Cl12 C94 O1 C96 37.9(9) . . . . ?
Cl11 C94 O1 C96 150.2(9) . . . . ?
C28 C29 C30 C31 57.0(4) . . . . ?
C28 C27 C32 C31 -55.1(4) . . . . ?
C48 C49 C50 C45 -56.4(4) . . . . ?
C48 C47 C46 C45 52.6(5) . . . . ?
C29 C28 C27 P1 -176.0(2) . . . . ?
C29 C28 C27 C32 53.3(4) . . . . ?
C29 C30 C31 C32 -57.9(4) . . . . ?
Cl13 C94 O1 C96 -78.8(10) . . . . ?
C39 P2 C51 C56 165.2(3) . . . . ?
C39 P2 C51 C52 -64.9(3) . . . . ?
C39 P2 C45 C50 34.3(3) . . . . ?
C39 P2 C45 C46 165.4(3) . . . . ?
C60 C61 C62 C57 57.0(4) . . . . ?
C60 C59 C58 C57 -57.4(4) . . . . ?
C61 C60 C59 C58 55.6(4) . . . . ?
C75 P4 C87 C88 159.2(2) . . . . ?
C75 P4 C87 C92 31.0(3) . . . . ?
C75 P4 C81 C86 -57.8(3) . . . . ?
C75 P4 C81 C82 171.3(2) . . . . ?
C73 C74 C69 P3 168.8(3) . . . . ?
C73 C74 C69 C70 -56.0(5) . . . . ?
C73 C74 C69 C74A 58.6(18) . . . . ?
C73 C72 C71 C70 52.5(6) . . . . ?
C73 C72 C71A C70 -18(4) . . . . ?
C74 C73 C72 C71 -53.0(5) . . . . ?
C74 C73 C72 C71A -17(2) . . . . ?
C74 C73 C74A C69 57.7(17) . . . . ?
C74 C69 C70 C71 55.3(5) . . . . ?
C74 C69 C70 C71A 21.5(19) . . . . ?
C74 C69 C74A C73 -52.4(15) . . . . ?
C87 P4 C75 C80 -167.9(2) . . . . ?
C87 P4 C75 C76 64.8(3) . . . . ?
C87 P4 C81 C86 53.5(3) . . . . ?
C87 P4 C81 C82 -77.4(3) . . . . ?
C87 C88 C89 C90 57.4(4) . . . . ?
C87 C92 C91 C90 -57.6(4) . . . . ?
C69 P3 C57 C62 -154.4(2) . . . . ?
C69 P3 C57 C58 79.7(3) . . . . ?
C69 P3 C63 C64 83.6(3) . . . . ?
C69 P3 C63 C68 -43.6(3) . . . . ?
C69 C70 C71 C72 -53.4(5) . . . . ?
C69 C70 C71A C72 16(4) . . . . ?
C86 C85 C84 C83 -56.4(4) . . . . ?
C86 C81 C82 C83 57.2(4) . . . . ?
C49 C48 C47 C46 -54.6(5) . . . . ?
C49 C50 C45 P2 -174.3(3) . . . . ?
C49 C50 C45 C46 54.4(4) . . . . ?
C33 P1 C21 C22 73.4(3) . . . . ?
C33 P1 C21 C26 -161.3(3) . . . . ?
C33 P1 C27 C28 -82.3(3) . . . . ?
C33 P1 C27 C32 47.1(3) . . . . ?
C33 C38 C37 C36 -55.3(4) . . . . ?
C33 C34 C35 C36 57.9(4) . . . . ?
C59 C60 C61 C62 -55.3(4) . . . . ?
C9 C10 C11 Mo2 -118.9(4) . . . . ?
C9 C10 C11 C12 177.8(4) . . . . ?
C9 C10 C14 Mo2 118.7(4) . . . . ?
C9 C10 C14 C13 -176.9(4) . . . . ?
C38 C33 C34 C35 -56.3(4) . . . . ?
C38 C37 C36 C35 56.8(4) . . . . ?
C8 C4 C5 Mo1 63.9(2) . . . . ?
C8 C4 C5 C6 -0.8(4) . . . . ?
C8 C7 C6 Mo1 -62.1(3) . . . . ?
C8 C7 C6 C5 3.3(4) . . . . ?
C57 P3 C69 C74 -33.4(4) . . . . ?
C57 P3 C69 C70 -167.1(3) . . . . ?
C57 P3 C69 C74A 19.7(17) . . . . ?
C57 P3 C63 C64 -160.0(3) . . . . ?
C57 P3 C63 C68 72.7(3) . . . . ?
C88 C87 C92 C91 58.2(4) . . . . ?
C62 C57 C58 C59 57.4(3) . . . . ?
C30 C31 C32 C27 57.4(4) . . . . ?
C4 C8 C7 Mo1 -65.5(2) . . . . ?
C4 C8 C7 C6 -3.8(4) . . . . ?
C4 C5 C6 Mo1 65.2(3) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C56 C51 C52 C53 -56.4(4) . . . . ?
C47 C48 C49 C50 56.4(5) . . . . ?
C51 P2 C39 C40 -175.2(3) . . . . ?
C51 P2 C39 C44 -49.4(3) . . . . ?
C51 P2 C45 C50 -76.2(3) . . . . ?
C51 P2 C45 C46 54.9(3) . . . . ?
C51 C56 C55 C54 -57.7(4) . . . . ?
C51 C52 C53 C54 54.1(4) . . . . ?
C80 C75 C76 C77 58.9(4) . . . . ?
C80 C79 C78 C77 -55.0(4) . . . . ?
C21 P1 C33 C38 36.0(3) . . . . ?
C21 P1 C33 C34 165.9(2) . . . . ?
C21 P1 C27 C28 166.3(2) . . . . ?
C21 P1 C27 C32 -64.3(3) . . . . ?
C21 C26 C25 C24 56.3(4) . . . . ?
C78 C79 C80 C75 56.8(4) . . . . ?
C78 C77 C76 C75 -57.0(4) . . . . ?
C72 C73 C74 C69 54.5(5) . . . . ?
C72 C73 C74A C69 -36(2) . . . . ?
C76 C75 C80 C79 -58.5(4) . . . . ?
C76 C77 C78 C79 54.8(4) . . . . ?
C85 C86 C81 P4 169.2(2) . . . . ?
C85 C86 C81 C82 -58.0(4) . . . . ?
C37 C36 C35 C34 -57.5(4) . . . . ?
C7 C8 C4 Mo1 66.0(3) . . . . ?
C7 C8 C4 C5 2.7(4) . . . . ?
C7 C8 C4 C3 -174.4(4) . . . . ?
C23 C24 C25 C26 -56.5(4) . . . . ?
C63 P3 C69 C74 83.7(3) . . . . ?
C63 P3 C69 C70 -50.0(3) . . . . ?
C63 P3 C69 C74A 136.8(17) . . . . ?
C63 P3 C57 C62 86.4(2) . . . . ?
C63 P3 C57 C58 -39.6(3) . . . . ?
C63 C64 C65 C66 57.6(5) . . . . ?
C63 C68 C67 C66 -56.9(5) . . . . ?
C50 C45 C46 C47 -52.3(4) . . . . ?
C27 P1 C33 C38 -74.9(3) . . . . ?
C27 P1 C33 C34 55.0(3) . . . . ?
C27 P1 C21 C22 -170.9(2) . . . . ?
C27 P1 C21 C26 -45.6(3) . . . . ?
C27 C28 C29 C30 -54.5(4) . . . . ?
C22 C21 C26 C25 -54.8(4) . . . . ?
C22 C23 C24 C25 56.1(4) . . . . ?
C92 C87 C88 C89 -58.7(4) . . . . ?
C92 C91 C90 C89 56.2(5) . . . . ?
C52 C53 C54 C55 -53.4(5) . . . . ?
C24 C23 C22 C21 -55.7(4) . . . . ?
C91 C90 C89 C88 -55.4(5) . . . . ?
C34 C33 C38 C37 54.5(4) . . . . ?
C53 C54 C55 C56 55.4(5) . . . . ?
C84 C83 C82 C81 -56.6(4) . . . . ?
C70 C69 C74A C73 37(3) . . . . ?
C45 P2 C39 C40 69.4(3) . . . . ?
C45 P2 C39 C44 -164.8(3) . . . . ?
C45 P2 C51 C56 -84.3(3) . . . . ?
C45 P2 C51 C52 45.5(3) . . . . ?
C58 C57 C62 C61 -57.6(3) . . . . ?
C17 C16 C20 Mo3 -64.4(2) . . . . ?
C17 C16 C20 C19 2.0(4) . . . . ?
C81 P4 C75 C80 -52.4(3) . . . . ?
C81 P4 C75 C76 -179.6(2) . . . . ?
C81 P4 C87 C88 49.3(3) . . . . ?
C81 P4 C87 C92 -79.0(3) . . . . ?
C81 C86 C85 C84 56.8(4) . . . . ?
C55 C56 C51 P2 -170.5(3) . . . . ?
C55 C56 C51 C52 57.9(4) . . . . ?
C82 C83 C84 C85 56.8(4) . . . . ?
C26 C21 C22 C23 54.6(4) . . . . ?
C15 C16 C20 Mo3 121.4(4) . . . . ?
C15 C16 C20 C19 -172.1(4) . . . . ?
C18 C19 C20 Mo3 63.4(3) . . . . ?
C18 C19 C20 C16 -2.9(4) . . . . ?
C18 C17 C16 Mo3 -63.9(3) . . . . ?
C18 C17 C16 C15 173.9(4) . . . . ?
C18 C17 C16 C20 -0.4(4) . . . . ?
C10 C11 C12 Mo2 64.3(3) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C3 C4 C5 Mo1 -119.1(4) . . . . ?
C3 C4 C5 C6 176.2(4) . . . . ?
C67 C68 C63 P3 -171.9(2) . . . . ?
C67 C68 C63 C64 59.3(4) . . . . ?
C67 C66 C65 C64 -54.6(5) . . . . ?
C94 O1 C96 C97 173.8(10) . . . . ?
C40 C39 C44 C43 -56.5(5) . . . . ?
C40 C41 C42 C43 55.4(5) . . . . ?
C16 C17 C18 Mo3 64.1(3) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C20 C19 C18 Mo3 -62.7(2) . . . . ?
C20 C19 C18 C17 2.7(4) . . . . ?
C44 C39 C40 C41 54.7(4) . . . . ?
C44 C43 C42 C41 -57.5(5) . . . . ?
C11 C10 C14 Mo2 -63.8(2) . . . . ?
C11 C10 C14 C13 0.5(4) . . . . ?
C71 C72 C71A C70 67(3) . . . . ?
C71 C70 C71A C72 -69(3) . . . . ?
C12 C13 C14 Mo2 63.9(3) . . . . ?
C12 C13 C14 C10 -1.2(4) . . . . ?
C14 C13 C12 Mo2 -64.2(3) . . . . ?
C14 C13 C12 C11 1.3(4) . . . . ?
C14 C10 C11 Mo2 63.6(2) . . . . ?
C14 C10 C11 C12 0.3(4) . . . . ?
C42 C41 C40 C39 -54.4(5) . . . . ?
C42 C43 C44 C39 58.8(5) . . . . ?
C65 C64 C63 P3 169.1(3) . . . . ?
C65 C64 C63 C68 -59.1(4) . . . . ?
C65 C66 C67 C68 53.9(5) . . . . ?
C95 C94 O1 C96 178.5(11) . . . . ?
C74A C73 C74 C69 -50.8(17) . . . . ?
C74A C73 C72 C71 -8.1(14) . . . . ?
C74A C73 C72 C71A 28(3) . . . . ?
C74A C69 C70 C71 5.4(18) . . . . ?
C74A C69 C70 C71A -28(3) . . . . ?
C71A C72 C71 C70 -59(3) . . . . ?
C71A C70 C71 C72 56(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v726_0m-ny
_database_code_depnum_ccdc_archive 'CCDC 1433237'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2015-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C55 H87 Cl2 Mo3 P2 Pt Ru S4, 3(C H Cl3), C7 H7 O3 S'
_chemical_formula_sum            'C65 H97 Cl11 Mo3 O3 P2 Pt Ru S5'
_chemical_formula_weight         2122.59
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.0554(19)
_cell_length_b                   9.9627(9)
_cell_length_c                   36.388(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.738(2)
_cell_angle_gamma                90
_cell_volume                     7978.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.383
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1047 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.7717.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            107771
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11168
_reflns_number_total             14078
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.189
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         14078
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+69.7287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61-C60 \\sim C61A-C60A
 with sigma of 0.002
 C60-C59 \\sim C60A-C59A
 with sigma of 0.002
 C61A-C62A \\sim C61-C62
 with sigma of 0.002
 C58-C59 \\sim C58A-C59A
 with sigma of 0.002
 C57A-C62A \\sim C57-C62
 with sigma of 0.002
 C57-C58 \\sim C57A-C58A
 with sigma of 0.002
 C57A-C56A \\sim C57-C56
 with sigma of 0.002
 S5-C60 \\sim S5A-C60A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uiso(C56A) = Uiso(C57A) = Uiso(C62A) = Uiso(C58A) = Uiso(C59A) = Uiso(C61A) =
Uiso(C60A)
Uanis(C57) = Uanis(C56) = Uanis(C62) = Uanis(C58) = Uanis(C61) = Uanis(C60) =
Uanis(C59)
4. Others
 Sof(O2A)=Sof(O3A)=Sof(O1A)=Sof(S5A)=Sof(C60A)=Sof(C59A)=Sof(H59A)=Sof(C61A)=
 Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(C58A)=Sof(H58A)=Sof(C57A)=Sof(C56A)=
 Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(1)
 Sof(S5)=Sof(O1)=Sof(O3)=Sof(O2)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(C62)=Sof(H62)=
 Sof(C58)=Sof(H58)=Sof(C61)=Sof(H61)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C57)=FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(C12A)=Sof(H12A)=Sof(C10A)=
 Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(H13A)=1-FVAR(2)
 Sof(C10)=Sof(H10)=Sof(C12)=Sof(H12)=Sof(C9)=Sof(C11)=Sof(H11)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(H13)=FVAR(2)
 Sof(H26A)=Sof(H28C)=Sof(H28D)=Sof(H29C)=Sof(H29D)=Sof(H31C)=Sof(H31D)=
 Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=1-FVAR(3)
 Sof(H26)=Sof(H28A)=Sof(H28B)=Sof(H29A)=Sof(H29B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H31A)=Sof(H31B)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C50(H50), C16(H16), C63(H63), C5(H5), C32(H32), C6(H6), C38(H38), C10(H10),
 C64(H64), C44(H44), C4(H4), C18(H18), C12(H12), C17(H17), C11(H11), C26(H26),
 C26(H26A), C20(H20), C65(H65), C19(H19), C7(H7), C12A(H12A), C10A(H10A),
 C11A(H11A), C13(H13), C13(H13A)
5.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C43(H43A,H43B), C46(H46A,H46B), C39(H39A,H39B), C37(H37A,
 H37B), C49(H49A,H49B), C51(H51A,H51B), C53(H53A,H53B), C48(H48A,H48B),
 C42(H42A,H42B), C35(H35A,H35B), C34(H34A,H34B), C55(H55A,H55B), C45(H45A,H45B),
  C47(H47A,H47B), C36(H36A,H36B), C40(H40A,H40B), C41(H41A,H41B), C52(H52A,
 H52B), C54(H54A,H54B), C25(H25A,H25B), C24(H24A,H24B), C28(H28A,H28B),
 C28(H28C,H28D), C29(H29A,H29B), C29(H29C,H29D), C27(H27A,H27B), C31(H31A,H31B),
  C31(H31C,H31D), C21(H21A,H21B), C30(H30A,H30B), C22(H22A,H22B), C23(H23A,
 H23B), C30A(H30C,H30D), C27A(H27C,H27D)
5.c Aromatic/amide H refined with riding coordinates:
 C59(H59), C62(H62), C58(H58), C61(H61), C59A(H59A), C61A(H61A), C62A(H62A),
 C58A(H58A)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C56(H56A,H56B,H56C),
 C56A(H56D,H56E,H56F), C8A(H8AA,H8AB,H8AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Pt1 Pt 0.80157(2) 0.65993(3) 0.61703(2) 0.01995(9) Uani 1 1 d . . . . .
Ru1 Ru 0.66306(3) 0.50189(6) 0.64003(2) 0.02016(15) Uani 1 1 d . . . . .
Mo1 Mo 0.91835(3) 0.77294(7) 0.64229(2) 0.02162(16) Uani 1 1 d . . . . .
Mo2 Mo 0.90729(3) 0.64034(7) 0.57370(2) 0.02720(17) Uani 1 1 d . . . . .
Mo3 Mo 0.85073(3) 0.89169(7) 0.58211(2) 0.02556(17) Uani 1 1 d . . . . .
P2 P 0.68240(9) 0.4861(2) 0.70603(5) 0.0229(5) Uani 1 1 d . . . . .
Cl2 Cl 0.69777(9) 0.27869(19) 0.63482(6) 0.0302(5) Uani 1 1 d . . . . .
S1 S 0.82340(9) 0.87528(18) 0.64267(5) 0.0229(4) Uani 1 1 d . . . . .
S2 S 0.89557(9) 0.5478(2) 0.63147(6) 0.0260(5) Uani 1 1 d . . . . .
S4 S 0.95335(9) 0.8442(2) 0.58708(6) 0.0291(5) Uani 1 1 d . . . . .
S3 S 0.80936(9) 0.7019(2) 0.55330(5) 0.0293(5) Uani 1 1 d . . . . .
Cl1 Cl 0.59835(8) 0.6875(2) 0.65029(5) 0.0290(5) Uani 1 1 d . . . . .
P1 P 0.61431(9) 0.4936(2) 0.57843(6) 0.0265(5) Uani 1 1 d . . . . .
Cl3 Cl 0.98823(10) 0.6902(2) 0.30923(7) 0.0479(6) Uani 1 1 d . . . . .
Cl4 Cl 0.86852(13) 0.8029(3) 0.29931(8) 0.0677(8) Uani 1 1 d . . . . .
Cl6 Cl 0.27550(15) 0.3165(3) 0.54602(10) 0.0802(10) Uani 1 1 d . . . . .
Cl5 Cl 0.88442(14) 0.5380(3) 0.32900(11) 0.0878(11) Uani 1 1 d . . . . .
Cl11 Cl 0.4127(2) 0.8242(5) 0.60192(10) 0.1315(18) Uani 1 1 d . . . . .
Cl7 Cl 0.2763(2) 0.0393(3) 0.56166(12) 0.1134(16) Uani 1 1 d . . . . .
S5 S 0.0641(2) 1.1275(4) 0.57762(15) 0.0583(17) Uani 0.729(8) 1 d D . P A 1
Cl9 Cl 0.4397(3) 0.9388(5) 0.67205(11) 0.1286(17) Uani 1 1 d . . . . .
Cl8 Cl 0.2683(2) 0.2281(5) 0.62046(9) 0.1221(16) Uani 1 1 d . . . . .
Cl10 Cl 0.3978(3) 0.6683(5) 0.66626(13) 0.1424(19) Uani 1 1 d . . . . .
C33 C 0.6449(4) 0.7641(8) 0.5623(2) 0.033(2) Uani 1 1 d . . . . .
H33A H 0.6665 0.7616 0.5871 0.040 Uiso 1 1 calc R . . . .
H33B H 0.6743 0.7417 0.5439 0.040 Uiso 1 1 calc R . . . .
C50 C 0.6798(3) 0.6514(8) 0.7291(2) 0.0267(18) Uani 1 1 d . . . . .
H50 H 0.6374 0.6841 0.7231 0.032 Uiso 1 1 calc R . . . .
C1 C 0.7280(3) 0.5787(8) 0.6296(2) 0.0240(18) Uani 1 1 d . . . . .
O1 O 0.0235(5) 1.1369(12) 0.6068(3) 0.049(3) Uani 0.729(8) 1 d . . P A 1
C16 C 0.8816(4) 1.0938(9) 0.5578(3) 0.046(3) Uani 1 1 d . . . . .
H16 H 0.9246 1.1249 0.5568 0.055 Uiso 1 1 calc R . . . .
C63 C 0.9162(4) 0.6984(9) 0.3269(3) 0.041(2) Uani 1 1 d . . . . .
H63 H 0.9205 0.7367 0.3524 0.049 Uiso 1 1 calc R . . . .
C5 C 1.0173(4) 0.7935(11) 0.6666(3) 0.045(3) Uani 1 1 d . . . . .
H5 H 1.0546 0.7837 0.6526 0.054 Uiso 1 1 calc R . . . .
C43 C 0.5579(3) 0.4467(8) 0.7121(2) 0.033(2) Uani 1 1 d . . . . .
H43A H 0.5529 0.4445 0.6849 0.040 Uiso 1 1 calc R . . . .
H43B H 0.5559 0.5417 0.7200 0.040 Uiso 1 1 calc R . . . .
O3 O 0.0308(6) 1.1165(12) 0.5409(3) 0.087(4) Uani 0.729(8) 1 d . U P A 1
C46 C 0.8652(4) 0.3817(9) 0.7218(2) 0.037(2) Uani 1 1 d . . . . .
H46A H 0.8637 0.3085 0.7034 0.045 Uiso 1 1 calc R . . . .
H46B H 0.9021 0.4355 0.7185 0.045 Uiso 1 1 calc R . . . .
C32 C 0.5933(4) 0.6616(9) 0.5604(2) 0.033(2) Uani 1 1 d . . . . .
H32 H 0.5634 0.6968 0.5775 0.039 Uiso 1 1 calc R . . . .
C6 C 0.9910(4) 0.6937(10) 0.6867(3) 0.042(2) Uani 1 1 d . . . . .
H6 H 1.0056 0.5988 0.6892 0.051 Uiso 1 1 calc R . . . .
C38 C 0.6199(4) 0.3893(8) 0.7245(2) 0.0287(19) Uani 1 1 d . . . . .
H38 H 0.6245 0.3946 0.7520 0.034 Uiso 1 1 calc R . . . .
C39 C 0.6217(4) 0.2408(9) 0.7136(3) 0.044(2) Uani 1 1 d . . . . .
H39A H 0.6611 0.2014 0.7226 0.053 Uiso 1 1 calc R . . . .
H39B H 0.6180 0.2329 0.6864 0.053 Uiso 1 1 calc R . . . .
C37 C 0.5591(4) 0.6639(10) 0.5218(3) 0.043(2) Uani 1 1 d . . . . .
H37A H 0.5871 0.6390 0.5028 0.052 Uiso 1 1 calc R . . . .
H37B H 0.5253 0.5985 0.5209 0.052 Uiso 1 1 calc R . . . .
C49 C 0.7553(4) 0.3414(10) 0.7613(2) 0.043(2) Uani 1 1 d . . . . .
H49A H 0.7178 0.2916 0.7660 0.051 Uiso 1 1 calc R . . . .
H49B H 0.7592 0.4177 0.7787 0.051 Uiso 1 1 calc R . . . .
C10 C 0.9764(8) 0.6202(16) 0.5291(5) 0.023(4) Uani 0.61(2) 1 d . . P B 1
H10 H 0.9972 0.6970 0.5175 0.027 Uiso 0.61(2) 1 calc R . P B 1
C51 C 0.7201(4) 0.7583(8) 0.7129(2) 0.032(2) Uani 1 1 d . . . . .
H51A H 0.7633 0.7380 0.7200 0.038 Uiso 1 1 calc R . . . .
H51B H 0.7146 0.7558 0.6857 0.038 Uiso 1 1 calc R . . . .
C53 C 0.7079(4) 0.9028(9) 0.7684(3) 0.043(2) Uani 1 1 d . . . . .
H53A H 0.7508 0.8935 0.7779 0.052 Uiso 1 1 calc R . . . .
H53B H 0.6932 0.9914 0.7763 0.052 Uiso 1 1 calc R . . . .
C48 C 0.8106(4) 0.2482(9) 0.7674(2) 0.042(2) Uani 1 1 d . . . . .
H48A H 0.8130 0.2147 0.7931 0.050 Uiso 1 1 calc R . . . .
H48B H 0.8056 0.1699 0.7507 0.050 Uiso 1 1 calc R . . . .
C42 C 0.5059(4) 0.3689(9) 0.7279(3) 0.049(3) Uani 1 1 d . . . . .
H42A H 0.5085 0.3786 0.7551 0.059 Uiso 1 1 calc R . . . .
H42B H 0.4666 0.4072 0.7183 0.059 Uiso 1 1 calc R . . . .
O2 O 0.1092(5) 1.2328(12) 0.5805(5) 0.091(4) Uani 0.729(8) 1 d . U P A 1
C64 C 0.2483(5) 0.1937(10) 0.5751(3) 0.053(3) Uani 1 1 d . . . . .
H64 H 0.2029 0.1916 0.5716 0.064 Uiso 1 1 calc R . . . .
C35 C 0.5837(5) 0.9113(11) 0.5177(3) 0.056(3) Uani 1 1 d . . . . .
H35A H 0.5651 1.0013 0.5147 0.067 Uiso 1 1 calc R . . . .
H35B H 0.6117 0.8986 0.4977 0.067 Uiso 1 1 calc R . . . .
C34 C 0.6194(4) 0.9030(9) 0.5549(3) 0.046(3) Uani 1 1 d . . . . .
H34A H 0.6532 0.9686 0.5556 0.056 Uiso 1 1 calc R . . . .
H34B H 0.5924 0.9274 0.5746 0.056 Uiso 1 1 calc R . . . .
C55 C 0.6872(4) 0.6549(9) 0.7709(2) 0.034(2) Uani 1 1 d . . . . .
H55A H 0.7297 0.6328 0.7792 0.041 Uiso 1 1 calc R . . . .
H55B H 0.6603 0.5872 0.7813 0.041 Uiso 1 1 calc R . . . .
C45 C 0.8094(3) 0.4707(9) 0.7150(2) 0.031(2) Uani 1 1 d . . . . .
H45A H 0.8072 0.5032 0.6893 0.037 Uiso 1 1 calc R . . . .
H45B H 0.8130 0.5498 0.7315 0.037 Uiso 1 1 calc R . . . .
C47 C 0.8694(4) 0.3214(9) 0.7601(2) 0.039(2) Uani 1 1 d . . . . .
H47A H 0.8770 0.3933 0.7786 0.047 Uiso 1 1 calc R . . . .
H47B H 0.9039 0.2576 0.7624 0.047 Uiso 1 1 calc R . . . .
C36 C 0.5345(4) 0.8050(11) 0.5145(3) 0.054(3) Uani 1 1 d . . . . .
H36A H 0.5141 0.8083 0.4895 0.065 Uiso 1 1 calc R . . . .
H36B H 0.5037 0.8253 0.5324 0.065 Uiso 1 1 calc R . . . .
C15 C 0.8410(4) 1.1270(8) 0.5864(3) 0.036(2) Uani 1 1 d . . . . .
C40 C 0.5691(4) 0.1626(10) 0.7302(3) 0.054(3) Uani 1 1 d . . . . .
H40A H 0.5705 0.0675 0.7225 0.065 Uiso 1 1 calc R . . . .
H40B H 0.5745 0.1654 0.7575 0.065 Uiso 1 1 calc R . . . .
C44 C 0.7516(3) 0.3933(8) 0.7221(2) 0.0244(18) Uani 1 1 d . . . . .
H44 H 0.7523 0.3117 0.7061 0.029 Uiso 1 1 calc R . . . .
C4 C 0.9874(4) 0.9158(9) 0.6737(2) 0.041(2) Uani 1 1 d . U . . .
H4 H 0.9997 1.0067 0.6652 0.049 Uiso 1 1 calc R . . . .
C18 C 0.7885(5) 1.0116(9) 0.5395(2) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.7538 0.9735 0.5238 0.054 Uiso 1 1 calc R . . . .
C41 C 0.5082(4) 0.2214(10) 0.7180(3) 0.052(3) Uani 1 1 d . . . . .
H41A H 0.4758 0.1726 0.7301 0.062 Uiso 1 1 calc R . . . .
H41B H 0.5009 0.2107 0.6910 0.062 Uiso 1 1 calc R . . . .
C12 C 0.9603(9) 0.436(2) 0.5631(6) 0.026(5) Uani 0.61(2) 1 d . U P B 1
H12 H 0.9659 0.3605 0.5812 0.032 Uiso 0.61(2) 1 calc R . P B 1
C52 C 0.7049(4) 0.8982(9) 0.7264(2) 0.037(2) Uani 1 1 d . . . . .
H52A H 0.7340 0.9639 0.7172 0.044 Uiso 1 1 calc R . . . .
H52B H 0.6636 0.9236 0.7166 0.044 Uiso 1 1 calc R . . . .
C3 C 0.9432(4) 0.8893(9) 0.6987(2) 0.037(2) Uani 1 1 d . . . . .
C54 C 0.6711(4) 0.7954(9) 0.7847(2) 0.039(2) Uani 1 1 d . . . . .
H54A H 0.6275 0.8129 0.7784 0.047 Uiso 1 1 calc R . . . .
H54B H 0.6778 0.7981 0.8118 0.047 Uiso 1 1 calc R . . . .
C17 C 0.8475(5) 1.0233(10) 0.5295(3) 0.055(3) Uani 1 1 d . . . . .
H17 H 0.8625 0.9962 0.5052 0.066 Uiso 1 1 calc R . . . .
C9 C 0.9240(9) 0.560(2) 0.5149(5) 0.032(6) Uani 0.61(2) 1 d . U P B 1
C11 C 1.0011(6) 0.5439(19) 0.5599(5) 0.024(4) Uani 0.61(2) 1 d . . P B 1
H11 H 1.0415 0.5565 0.5736 0.029 Uiso 0.61(2) 1 calc R . P B 1
C26 C 0.6552(4) 0.3961(13) 0.5450(3) 0.056(3) Uani 1 1 d . . . . .
H26 H 0.6715 0.3172 0.5594 0.068 Uiso 0.768(15) 1 calc R . P C 1
H26A H 0.6631 0.4780 0.5301 0.068 Uiso 0.232(15) 1 calc R . P C 2
C20 C 0.5402(4) 0.4047(9) 0.5789(2) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.5262 0.3858 0.5528 0.041 Uiso 1 1 calc R . . . .
C65 C 0.4426(5) 0.7932(12) 0.6460(3) 0.057(3) Uani 1 1 d . . . . .
H65 H 0.4856 0.7618 0.6454 0.069 Uiso 1 1 calc R . . . .
C25 C 0.4899(4) 0.4840(11) 0.5959(3) 0.049(3) Uani 1 1 d . . . . .
H25A H 0.5017 0.5036 0.6221 0.059 Uiso 1 1 calc R . . . .
H25B H 0.4836 0.5704 0.5828 0.059 Uiso 1 1 calc R . . . .
C24 C 0.4313(4) 0.4032(13) 0.5931(3) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.4185 0.3878 0.5669 0.077 Uiso 1 1 calc R . . . .
H24B H 0.3988 0.4546 0.6044 0.077 Uiso 1 1 calc R . . . .
C19 C 0.7841(4) 1.0732(8) 0.5738(2) 0.034(2) Uani 1 1 d . . . . .
H19 H 0.7455 1.0844 0.5865 0.041 Uiso 1 1 calc R . . . .
C28 C 0.7470(4) 0.3597(10) 0.5100(3) 0.043(2) Uani 1 1 d . . . . .
H28A H 0.7812 0.4094 0.5001 0.051 Uiso 0.768(15) 1 calc R . P C 1
H28B H 0.7641 0.2889 0.5267 0.051 Uiso 0.768(15) 1 calc R . P C 1
H28C H 0.7571 0.4526 0.5029 0.051 Uiso 0.232(15) 1 calc R . P C 2
H28D H 0.7856 0.3092 0.5135 0.051 Uiso 0.232(15) 1 calc R . P C 2
C7 C 0.9444(4) 0.7509(9) 0.7060(2) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.9198 0.7034 0.7241 0.041 Uiso 1 1 calc R . . . .
C29 C 0.7085(4) 0.2961(11) 0.4786(3) 0.048(3) Uani 1 1 d . . . . .
H29A H 0.6958 0.3661 0.4604 0.058 Uiso 0.768(15) 1 calc R . P C 1
H29B H 0.7332 0.2292 0.4661 0.058 Uiso 0.768(15) 1 calc R . P C 1
H29C H 0.7297 0.3062 0.4556 0.058 Uiso 0.232(15) 1 calc R . P C 2
H29D H 0.7046 0.1988 0.4835 0.058 Uiso 0.232(15) 1 calc R . P C 2
C14 C 0.8561(4) 1.2031(9) 0.6196(3) 0.050(3) Uani 1 1 d . . . . .
H14A H 0.8318 1.1704 0.6394 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.8472 1.2983 0.6150 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.8994 1.1921 0.6269 0.074 Uiso 1 1 calc GR . . . .
C27 C 0.7077(5) 0.4571(11) 0.5317(3) 0.030(3) Uani 0.768(15) 1 d . . P C 1
H27A H 0.7329 0.4938 0.5529 0.037 Uiso 0.768(15) 1 calc R . P C 1
H27B H 0.6949 0.5333 0.5155 0.037 Uiso 0.768(15) 1 calc R . P C 1
C31 C 0.6152(4) 0.3315(12) 0.5124(3) 0.057(3) Uani 1 1 d . . . . .
H31A H 0.5802 0.2840 0.5222 0.069 Uiso 0.768(15) 1 calc R . P C 1
H31B H 0.5992 0.4025 0.4954 0.069 Uiso 0.768(15) 1 calc R . P C 1
H31C H 0.5757 0.3785 0.5091 0.069 Uiso 0.232(15) 1 calc R . P C 2
H31D H 0.6075 0.2357 0.5176 0.069 Uiso 0.232(15) 1 calc R . P C 2
C2 C 0.9048(5) 0.9897(11) 0.7163(3) 0.065(3) Uani 1 1 d . . . . .
H2A H 0.8968 1.0654 0.6995 0.097 Uiso 1 1 calc GR . . . .
H2B H 0.9260 1.0220 0.7391 0.097 Uiso 1 1 calc GR . . . .
H2C H 0.8663 0.9481 0.7220 0.097 Uiso 1 1 calc GR . . . .
C21 C 0.5483(4) 0.2683(10) 0.5987(3) 0.050(3) Uani 1 1 d . . . . .
H21A H 0.5798 0.2155 0.5870 0.060 Uiso 1 1 calc R . . . .
H21B H 0.5623 0.2835 0.6247 0.060 Uiso 1 1 calc R . . . .
C30 C 0.6547(5) 0.2305(13) 0.4914(3) 0.043(4) Uani 0.768(15) 1 d . . P C 1
H30A H 0.6672 0.1552 0.5080 0.052 Uiso 0.768(15) 1 calc R . P C 1
H30B H 0.6301 0.1931 0.4701 0.052 Uiso 0.768(15) 1 calc R . P C 1
C22 C 0.4889(5) 0.1884(12) 0.5970(3) 0.069(3) Uani 1 1 d . U . . .
H22A H 0.4769 0.1653 0.5711 0.082 Uiso 1 1 calc R . . . .
H22B H 0.4950 0.1038 0.6110 0.082 Uiso 1 1 calc R . . . .
C23 C 0.4401(6) 0.2684(15) 0.6128(4) 0.091(5) Uani 1 1 d . . . . .
H23A H 0.4505 0.2841 0.6393 0.110 Uiso 1 1 calc R . . . .
H23B H 0.4015 0.2172 0.6105 0.110 Uiso 1 1 calc R . . . .
C8 C 0.8841(8) 0.6023(18) 0.4827(5) 0.054(5) Uani 0.61(2) 1 d . . P B 1
H8A H 0.8418 0.5805 0.4870 0.080 Uiso 0.61(2) 1 calc GR . P B 1
H8B H 0.8960 0.5550 0.4607 0.080 Uiso 0.61(2) 1 calc GR . P B 1
H8C H 0.8880 0.6993 0.4790 0.080 Uiso 0.61(2) 1 calc GR . P B 1
C59 C 0.1430(10) 0.9592(18) 0.6170(6) 0.093(4) Uani 0.729(8) 1 d D . P A 1
H59 H 0.1456 1.0294 0.6347 0.112 Uiso 0.729(8) 1 calc R . P A 1
C60 C 0.1058(9) 0.9766(17) 0.5855(6) 0.093(4) Uani 0.729(8) 1 d D . P A 1
C62 C 0.1368(8) 0.7593(17) 0.5660(6) 0.093(4) Uani 0.729(8) 1 d D . P A 1
H62 H 0.1350 0.6901 0.5480 0.112 Uiso 0.729(8) 1 calc R . P A 1
C58 C 0.1753(9) 0.8486(15) 0.6237(6) 0.093(4) Uani 0.729(8) 1 d D . P A 1
H58 H 0.1999 0.8421 0.6460 0.112 Uiso 0.729(8) 1 calc R . P A 1
C61 C 0.1043(9) 0.8718(15) 0.5601(6) 0.093(4) Uani 0.729(8) 1 d D . P A 1
H61 H 0.0794 0.8803 0.5379 0.112 Uiso 0.729(8) 1 calc R . P A 1
C56 C 0.2111(9) 0.6163(15) 0.6056(6) 0.093(4) Uani 0.729(8) 1 d D . P A 1
H56A H 0.2071 0.5846 0.6308 0.139 Uiso 0.729(8) 1 calc GR . P A 1
H56B H 0.2539 0.6350 0.6019 0.139 Uiso 0.729(8) 1 calc GR . P A 1
H56C H 0.1960 0.5472 0.5881 0.139 Uiso 0.729(8) 1 calc GR . P A 1
C57 C 0.1744(10) 0.7428(17) 0.5993(6) 0.093(4) Uani 0.729(8) 1 d D . P A 1
O2A O 0.1381(13) 1.196(2) 0.6046(7) 0.040(7) Uani 0.271(8) 1 d . . P A 2
O3A O 0.0885(14) 1.076(3) 0.5541(7) 0.056(8) Uani 0.271(8) 1 d . U P A 2
O1A O 0.0467(13) 1.078(3) 0.6154(9) 0.041(7) Uani 0.271(8) 1 d . . P A 2
S5A S 0.1011(4) 1.0799(9) 0.5937(2) 0.029(3) Uani 0.271(8) 1 d D . P A 2
C60A C 0.1424(16) 0.931(2) 0.6057(9) 0.045(4) Uiso 0.271(8) 1 d D . P A 2
C59A C 0.1907(14) 0.921(3) 0.6315(8) 0.045(4) Uiso 0.271(8) 1 d D . P A 2
H59A H 0.2020 0.9998 0.6448 0.054 Uiso 0.271(8) 1 calc R . P A 2
C61A C 0.1302(15) 0.818(2) 0.5842(9) 0.045(4) Uiso 0.271(8) 1 d D . P A 2
H61A H 0.0978 0.8220 0.5656 0.054 Uiso 0.271(8) 1 calc R . P A 2
C62A C 0.1614(14) 0.703(3) 0.5883(9) 0.045(4) Uiso 0.271(8) 1 d D . P A 2
H62A H 0.1540 0.6276 0.5725 0.054 Uiso 0.271(8) 1 calc R . P A 2
C58A C 0.2232(15) 0.811(2) 0.6397(8) 0.045(4) Uiso 0.271(8) 1 d D . P A 2
H58A H 0.2548 0.8089 0.6587 0.054 Uiso 0.271(8) 1 calc R . P A 2
C57A C 0.2070(14) 0.702(3) 0.6181(8) 0.045(4) Uiso 0.271(8) 1 d D . P A 2
C56A C 0.2472(15) 0.584(3) 0.6291(10) 0.045(4) Uiso 0.271(8) 1 d D . P A 2
H56D H 0.2219 0.5057 0.6335 0.067 Uiso 0.271(8) 1 calc GR . P A 2
H56E H 0.2718 0.6061 0.6517 0.067 Uiso 0.271(8) 1 calc GR . P A 2
H56F H 0.2739 0.5645 0.6094 0.067 Uiso 0.271(8) 1 calc GR . P A 2
C8A C 0.9962(16) 0.380(3) 0.5852(9) 0.076(12) Uani 0.39(2) 1 d . . P B 2
H8AA H 1.0370 0.4104 0.5936 0.115 Uiso 0.39(2) 1 calc GR . P B 2
H8AB H 0.9986 0.2894 0.5749 0.115 Uiso 0.39(2) 1 calc GR . P B 2
H8AC H 0.9702 0.3790 0.6060 0.115 Uiso 0.39(2) 1 calc GR . P B 2
C9A C 0.9708(19) 0.471(4) 0.5570(10) 0.035(11) Uiso 0.39(2) 1 d . . P B 2
C12A C 0.9048(14) 0.556(3) 0.5109(10) 0.018(9) Uiso 0.39(2) 1 d . . P B 2
H12A H 0.8705 0.5671 0.4917 0.022 Uiso 0.39(2) 1 calc R . P B 2
C10A C 0.9929(12) 0.587(3) 0.5445(9) 0.014(6) Uiso 0.39(2) 1 d . . P B 2
H10A H 1.0340 0.6221 0.5531 0.017 Uiso 0.39(2) 1 calc R . P B 2
C11A C 0.9576(13) 0.648(3) 0.5170(8) 0.027(7) Uiso 0.39(2) 1 d . . P B 2
H11A H 0.9676 0.7292 0.5024 0.033 Uiso 0.39(2) 1 calc R . P B 2
C13 C 0.9125(4) 0.4473(8) 0.5370(2) 0.031(2) Uani 1 1 d . U . . .
H13 H 0.8792 0.3802 0.5321 0.038 Uiso 0.61(2) 1 calc R . P B 1
H13A H 0.8867 0.3651 0.5381 0.038 Uiso 0.39(2) 1 calc R . P B 2
C30A C 0.6549(16) 0.347(4) 0.4737(10) 0.034(10) Uiso 0.232(15) 1 d . . P C 2
H30C H 0.6325 0.3014 0.4529 0.041 Uiso 0.232(15) 1 calc R . P C 2
H30D H 0.6584 0.4434 0.4674 0.041 Uiso 0.232(15) 1 calc R . P C 2
C27A C 0.7155(12) 0.364(3) 0.5483(8) 0.013(8) Uiso 0.232(15) 1 d . . P C 2
H27C H 0.7202 0.2751 0.5603 0.015 Uiso 0.232(15) 1 calc R . P C 2
H27D H 0.7370 0.4306 0.5646 0.015 Uiso 0.232(15) 1 calc R . 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
Pt1 Mo1 2.9047(7) . ?
Pt1 Mo2 2.9052(7) . ?
Pt1 Mo3 2.8811(8) . ?
Pt1 S1 2.3762(19) . ?
Pt1 S2 2.383(2) . ?
Pt1 S3 2.374(2) . ?
Pt1 C1 1.897(8) . ?
Ru1 P2 2.417(2) . ?
Ru1 Cl2 2.363(2) . ?
Ru1 Cl1 2.380(2) . ?
Ru1 P1 2.423(2) . ?
Ru1 C1 1.688(8) . ?
Mo1 Mo2 2.8202(10) . ?
Mo1 Mo3 2.8270(10) . ?
Mo1 S1 2.330(2) . ?
Mo1 S2 2.327(2) . ?
Mo1 S4 2.310(2) . ?
Mo1 C5 2.310(8) . ?
Mo1 C6 2.339(8) . ?
Mo1 C4 2.329(8) . ?
Mo1 C3 2.391(8) . ?
Mo1 C7 2.361(8) . ?
Mo2 S2 2.325(2) . ?
Mo2 S4 2.308(2) . ?
Mo2 S3 2.320(2) . ?
Mo2 C10 2.305(13) . ?
Mo2 C12 2.393(17) . ?
Mo2 C9 2.333(18) . ?
Mo2 C11 2.366(13) . ?
Mo2 C9A 2.30(4) . ?
Mo2 C12A 2.43(3) . ?
Mo2 C10A 2.29(2) . ?
Mo2 C11A 2.41(3) . ?
Mo2 C13 2.348(8) . ?
Mo3 S1 2.328(2) . ?
Mo3 S4 2.308(2) . ?
Mo3 S3 2.320(2) . ?
Mo3 C16 2.320(8) . ?
Mo3 C15 2.360(8) . ?
Mo3 C18 2.332(9) . ?
Mo3 C17 2.317(9) . ?
Mo3 C19 2.338(8) . ?
P2 C50 1.851(8) . ?
P2 C38 1.845(8) . ?
P2 C44 1.846(8) . ?
P1 C32 1.845(9) . ?
P1 C26 1.839(10) . ?
P1 C20 1.861(8) . ?
Cl3 C63 1.755(9) . ?
Cl4 C63 1.749(10) . ?
Cl6 C64 1.748(10) . ?
Cl5 C63 1.748(9) . ?
Cl11 C65 1.722(11) . ?
Cl7 C64 1.740(11) . ?
S5 O1 1.435(12) . ?
S5 O3 1.485(14) . ?
S5 O2 1.444(12) . ?
S5 C60 1.78(2) . ?
Cl9 C65 1.736(11) . ?
Cl8 C64 1.717(10) . ?
Cl10 C65 1.779(12) . ?
C33 C32 1.527(11) . ?
C33 C34 1.511(12) . ?
C50 C51 1.531(11) . ?
C50 C55 1.520(11) . ?
C16 C15 1.454(13) . ?
C16 C17 1.420(14) . ?
C5 C6 1.386(13) . ?
C5 C4 1.416(13) . ?
C43 C38 1.524(11) . ?
C43 C42 1.527(11) . ?
C46 C45 1.523(11) . ?
C46 C47 1.513(12) . ?
C32 C37 1.550(11) . ?
C6 C7 1.402(12) . ?
C38 C39 1.532(12) . ?
C39 C40 1.553(12) . ?
C37 C36 1.524(13) . ?
C49 C48 1.537(12) . ?
C49 C44 1.516(11) . ?
C10 C9 1.37(3) . ?
C10 C11 1.43(2) . ?
C51 C52 1.524(11) . ?
C53 C52 1.524(12) . ?
C53 C54 1.490(13) . ?
C48 C47 1.526(13) . ?
C42 C41 1.515(13) . ?
C35 C34 1.524(13) . ?
C35 C36 1.517(14) . ?
C55 C54 1.536(12) . ?
C45 C44 1.527(11) . ?
C15 C19 1.414(12) . ?
C15 C14 1.448(13) . ?
C40 C41 1.505(14) . ?
C4 C3 1.402(13) . ?
C18 C17 1.379(14) . ?
C18 C19 1.398(12) . ?
C12 C11 1.41(3) . ?
C12 C13 1.38(2) . ?
C3 C7 1.404(12) . ?
C3 C2 1.483(13) . ?
C9 C8 1.48(3) . ?
C9 C13 1.42(2) . ?
C26 C27 1.421(14) . ?
C26 C31 1.567(12) . ?
C26 C27A 1.37(3) . ?
C20 C25 1.524(12) . ?
C20 C21 1.543(13) . ?
C25 C24 1.520(13) . ?
C24 C23 1.528(17) . ?
C28 C29 1.517(12) . ?
C28 C27 1.551(13) . ?
C28 C27A 1.60(3) . ?
C29 C30 1.459(15) . ?
C29 C30A 1.29(4) . ?
C31 C30 1.563(15) . ?
C31 C30A 1.71(4) . ?
C21 C22 1.529(13) . ?
C22 C23 1.486(18) . ?
C59 C60 1.38(3) . ?
C59 C58 1.33(2) . ?
C60 C61 1.39(2) . ?
C62 C61 1.34(2) . ?
C62 C57 1.43(3) . ?
C58 C57 1.38(2) . ?
C56 C57 1.51(2) . ?
O2A S5A 1.46(2) . ?
O3A S5A 1.45(3) . ?
O1A S5A 1.48(3) . ?
S5A C60A 1.78(2) . ?
C60A C59A 1.38(3) . ?
C60A C61A 1.39(2) . ?
C59A C58A 1.33(3) . ?
C61A C62A 1.34(2) . ?
C62A C57A 1.43(3) . ?
C58A C57A 1.38(2) . ?
C57A C56A 1.51(2) . ?
C8A C9A 1.45(5) . ?
C9A C10A 1.35(5) . ?
C9A C13 1.46(4) . ?
C12A C11A 1.49(4) . ?
C12A C13 1.45(4) . ?
C10A C11A 1.37(4) . ?

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
Mo1 Pt1 Mo2 58.08(2) . . ?
Mo3 Pt1 Mo1 58.50(2) . . ?
Mo3 Pt1 Mo2 58.40(2) . . ?
S1 Pt1 Mo1 51.18(5) . . ?
S1 Pt1 Mo2 97.16(5) . . ?
S1 Pt1 Mo3 51.48(5) . . ?
S1 Pt1 S2 100.70(7) . . ?
S2 Pt1 Mo1 51.05(5) . . ?
S2 Pt1 Mo2 51.01(5) . . ?
S2 Pt1 Mo3 97.24(5) . . ?
S3 Pt1 Mo1 96.99(5) . . ?
S3 Pt1 Mo2 50.94(5) . . ?
S3 Pt1 Mo3 51.30(5) . . ?
S3 Pt1 S1 101.47(7) . . ?
S3 Pt1 S2 100.41(7) . . ?
C1 Pt1 Mo1 147.6(2) . . ?
C1 Pt1 Mo2 146.3(2) . . ?
C1 Pt1 Mo3 143.2(2) . . ?
C1 Pt1 S1 116.4(2) . . ?
C1 Pt1 S2 119.5(2) . . ?
C1 Pt1 S3 115.4(2) . . ?
P2 Ru1 P1 162.91(7) . . ?
Cl2 Ru1 P2 88.93(7) . . ?
Cl2 Ru1 Cl1 160.77(7) . . ?
Cl2 Ru1 P1 91.16(8) . . ?
Cl1 Ru1 P2 87.92(7) . . ?
Cl1 Ru1 P1 86.38(7) . . ?
C1 Ru1 P2 98.9(2) . . ?
C1 Ru1 Cl2 97.2(3) . . ?
C1 Ru1 Cl1 102.1(3) . . ?
C1 Ru1 P1 98.0(2) . . ?
Mo2 Mo1 Pt1 60.97(2) . . ?
Mo2 Mo1 Mo3 59.99(3) . . ?
Mo3 Mo1 Pt1 60.33(2) . . ?
S1 Mo1 Pt1 52.61(5) . . ?
S1 Mo1 Mo2 100.62(6) . . ?
S1 Mo1 Mo3 52.60(5) . . ?
S1 Mo1 C6 136.0(2) . . ?
S1 Mo1 C3 86.5(2) . . ?
S1 Mo1 C7 101.3(2) . . ?
S2 Mo1 Pt1 52.81(5) . . ?
S2 Mo1 Mo2 52.66(5) . . ?
S2 Mo1 Mo3 100.10(6) . . ?
S2 Mo1 S1 103.81(7) . . ?
S2 Mo1 C6 85.5(2) . . ?
S2 Mo1 C4 143.1(2) . . ?
S2 Mo1 C3 130.4(2) . . ?
S2 Mo1 C7 96.4(2) . . ?
S4 Mo1 Pt1 100.58(6) . . ?
S4 Mo1 Mo2 52.34(5) . . ?
S4 Mo1 Mo3 52.21(6) . . ?
S4 Mo1 S1 102.84(7) . . ?
S4 Mo1 S2 103.29(8) . . ?
S4 Mo1 C6 116.9(3) . . ?
S4 Mo1 C4 89.6(2) . . ?
S4 Mo1 C3 121.8(2) . . ?
S4 Mo1 C7 144.0(2) . . ?
C5 Mo1 Pt1 162.1(3) . . ?
C5 Mo1 Mo2 113.9(2) . . ?
C5 Mo1 Mo3 134.2(3) . . ?
C5 Mo1 S1 141.8(3) . . ?
C5 Mo1 S2 109.8(3) . . ?
C5 Mo1 S4 86.8(3) . . ?
C5 Mo1 C6 34.7(3) . . ?
C5 Mo1 C4 35.6(3) . . ?
C5 Mo1 C3 58.0(3) . . ?
C5 Mo1 C7 58.0(3) . . ?
C6 Mo1 Pt1 129.9(2) . . ?
C6 Mo1 Mo2 118.0(2) . . ?
C6 Mo1 Mo3 168.5(2) . . ?
C6 Mo1 C3 57.4(3) . . ?
C6 Mo1 C7 34.7(3) . . ?
C4 Mo1 Pt1 158.5(2) . . ?
C4 Mo1 Mo2 137.4(2) . . ?
C4 Mo1 Mo3 114.8(2) . . ?
C4 Mo1 S1 106.8(3) . . ?
C4 Mo1 C6 58.0(3) . . ?
C4 Mo1 C3 34.5(3) . . ?
C4 Mo1 C7 57.7(3) . . ?
C3 Mo1 Pt1 127.5(2) . . ?
C3 Mo1 Mo2 171.5(2) . . ?
C3 Mo1 Mo3 122.8(2) . . ?
C7 Mo1 Pt1 115.3(2) . . ?
C7 Mo1 Mo2 145.7(2) . . ?
C7 Mo1 Mo3 151.8(2) . . ?
C7 Mo1 C3 34.4(3) . . ?
S2 Mo2 C12 83.8(5) . . ?
S2 Mo2 C9 136.6(6) . . ?
S2 Mo2 C11 100.5(5) . . ?
S2 Mo2 C12A 135.8(8) . . ?
S2 Mo2 C11A 150.7(7) . . ?
S2 Mo2 C13 101.6(2) . . ?
S4 Mo2 S2 103.39(8) . . ?
S4 Mo2 S3 102.87(8) . . ?
S4 Mo2 C12 124.8(5) . . ?
S4 Mo2 C9 113.6(6) . . ?
S4 Mo2 C11 91.3(4) . . ?
S4 Mo2 C12A 118.9(8) . . ?
S4 Mo2 C11A 86.0(7) . . ?
S4 Mo2 C13 143.5(2) . . ?
S3 Mo2 S2 103.77(7) . . ?
S3 Mo2 C12 128.9(5) . . ?
S3 Mo2 C9 89.8(5) . . ?
S3 Mo2 C11 148.0(4) . . ?
S3 Mo2 C12A 80.0(7) . . ?
S3 Mo2 C11A 100.9(7) . . ?
S3 Mo2 C13 96.5(2) . . ?
C10 Mo2 S2 136.0(6) . . ?
C10 Mo2 S4 85.6(4) . . ?
C10 Mo2 S3 116.2(6) . . ?
C10 Mo2 C12 57.3(6) . . ?
C10 Mo2 C9 34.4(6) . . ?
C10 Mo2 C11 35.6(5) . . ?
C10 Mo2 C13 58.0(4) . . ?
C9 Mo2 C12 56.8(7) . . ?
C9 Mo2 C11 58.2(6) . . ?
C9 Mo2 C13 35.2(6) . . ?
C11 Mo2 C12 34.6(6) . . ?
C9A Mo2 S2 93.1(9) . . ?
C9A Mo2 S4 115.7(12) . . ?
C9A Mo2 S3 132.8(11) . . ?
C9A Mo2 C12A 58.4(12) . . ?
C9A Mo2 C11A 58.3(11) . . ?
C9A Mo2 C13 36.5(11) . . ?
C10A Mo2 S2 118.1(10) . . ?
C10A Mo2 S4 86.3(6) . . ?
C10A Mo2 S3 133.8(9) . . ?
C10A Mo2 C9A 34.2(11) . . ?
C10A Mo2 C12A 56.8(10) . . ?
C10A Mo2 C11A 33.8(9) . . ?
C10A Mo2 C13 58.3(6) . . ?
C11A Mo2 C12A 35.8(9) . . ?
C13 Mo2 C12 33.7(5) . . ?
C13 Mo2 C11 58.0(4) . . ?
C13 Mo2 C12A 35.2(8) . . ?
C13 Mo2 C11A 59.8(7) . . ?
Mo1 Mo3 Pt1 61.17(2) . . ?
Mo2 Mo3 Pt1 61.23(2) . . ?
Mo2 Mo3 Mo1 59.89(2) . . ?
S1 Mo3 Pt1 53.00(5) . . ?
S1 Mo3 Mo1 52.67(5) . . ?
S1 Mo3 Mo2 100.60(5) . . ?
S1 Mo3 C15 88.7(2) . . ?
S1 Mo3 C18 119.2(2) . . ?
S1 Mo3 C19 88.7(2) . . ?
S4 Mo3 Pt1 101.33(6) . . ?
S4 Mo3 Mo1 52.29(6) . . ?
S4 Mo3 Mo2 52.31(5) . . ?
S4 Mo3 S1 102.98(8) . . ?
S4 Mo3 S3 102.89(8) . . ?
S4 Mo3 C16 84.1(2) . . ?
S4 Mo3 C15 106.9(2) . . ?
S4 Mo3 C18 133.6(3) . . ?
S4 Mo3 C17 99.1(3) . . ?
S4 Mo3 C19 140.7(2) . . ?
S3 Mo3 Pt1 52.98(5) . . ?
S3 Mo3 Mo1 100.43(6) . . ?
S3 Mo3 Mo2 52.53(6) . . ?
S3 Mo3 S1 104.60(7) . . ?
S3 Mo3 C16 130.7(3) . . ?
S3 Mo3 C15 143.5(2) . . ?
S3 Mo3 C18 85.4(3) . . ?
S3 Mo3 C19 110.3(2) . . ?
C16 Mo3 Pt1 172.9(3) . . ?
C16 Mo3 Mo1 120.4(3) . . ?
C16 Mo3 Mo2 125.9(2) . . ?
C16 Mo3 S1 121.5(3) . . ?
C16 Mo3 C15 36.2(3) . . ?
C16 Mo3 C18 58.4(4) . . ?
C16 Mo3 C19 58.5(3) . . ?
C15 Mo3 Pt1 136.8(2) . . ?
C15 Mo3 Mo1 114.2(2) . . ?
C15 Mo3 Mo2 158.6(2) . . ?
C18 Mo3 Pt1 118.8(3) . . ?
C18 Mo3 Mo1 170.8(2) . . ?
C18 Mo3 Mo2 128.9(2) . . ?
C18 Mo3 C15 58.8(3) . . ?
C18 Mo3 C19 34.8(3) . . ?
C17 Mo3 Pt1 145.6(3) . . ?
C17 Mo3 Mo1 149.6(3) . . ?
C17 Mo3 Mo2 113.7(3) . . ?
C17 Mo3 S1 145.6(3) . . ?
C17 Mo3 S3 95.6(3) . . ?
C17 Mo3 C16 35.7(4) . . ?
C17 Mo3 C15 59.6(4) . . ?
C17 Mo3 C18 34.5(3) . . ?
C17 Mo3 C19 58.0(3) . . ?
C19 Mo3 Pt1 115.2(2) . . ?
C19 Mo3 Mo1 136.0(2) . . ?
C19 Mo3 Mo2 161.9(2) . . ?
C19 Mo3 C15 35.0(3) . . ?
C50 P2 Ru1 112.6(3) . . ?
C38 P2 Ru1 108.0(3) . . ?
C38 P2 C50 104.7(4) . . ?
C38 P2 C44 104.2(4) . . ?
C44 P2 Ru1 115.8(2) . . ?
C44 P2 C50 110.6(4) . . ?
Mo1 S1 Pt1 76.21(6) . . ?
Mo3 S1 Pt1 75.53(6) . . ?
Mo3 S1 Mo1 74.73(6) . . ?
Mo1 S2 Pt1 76.14(6) . . ?
Mo2 S2 Pt1 76.18(6) . . ?
Mo2 S2 Mo1 74.64(6) . . ?
Mo2 S4 Mo1 75.27(6) . . ?
Mo3 S4 Mo1 75.50(6) . . ?
Mo3 S4 Mo2 75.41(6) . . ?
Mo2 S3 Pt1 76.47(7) . . ?
Mo3 S3 Pt1 75.72(6) . . ?
Mo3 S3 Mo2 74.95(7) . . ?
C32 P1 Ru1 112.6(3) . . ?
C32 P1 C20 103.6(4) . . ?
C26 P1 Ru1 115.0(3) . . ?
C26 P1 C32 111.5(5) . . ?
C26 P1 C20 102.9(4) . . ?
C20 P1 Ru1 110.1(3) . . ?
O1 S5 O3 112.0(7) . . ?
O1 S5 O2 111.0(8) . . ?
O1 S5 C60 106.1(8) . . ?
O3 S5 C60 107.6(9) . . ?
O2 S5 O3 114.7(9) . . ?
O2 S5 C60 104.8(8) . . ?
C34 C33 C32 109.7(7) . . ?
C51 C50 P2 114.1(5) . . ?
C55 C50 P2 118.0(6) . . ?
C55 C50 C51 110.0(7) . . ?
Ru1 C1 Pt1 178.1(5) . . ?
C15 C16 Mo3 73.4(5) . . ?
C17 C16 Mo3 72.1(5) . . ?
C17 C16 C15 107.9(8) . . ?
Cl4 C63 Cl3 110.0(5) . . ?
Cl5 C63 Cl3 110.4(5) . . ?
Cl5 C63 Cl4 110.0(5) . . ?
C6 C5 Mo1 73.8(5) . . ?
C6 C5 C4 107.7(8) . . ?
C4 C5 Mo1 72.9(5) . . ?
C38 C43 C42 112.2(7) . . ?
C47 C46 C45 112.4(7) . . ?
C33 C32 P1 114.9(5) . . ?
C33 C32 C37 110.4(7) . . ?
C37 C32 P1 115.6(6) . . ?
C5 C6 Mo1 71.5(5) . . ?
C5 C6 C7 108.6(9) . . ?
C7 C6 Mo1 73.5(5) . . ?
C43 C38 P2 111.9(6) . . ?
C43 C38 C39 108.9(7) . . ?
C39 C38 P2 112.2(5) . . ?
C38 C39 C40 110.5(7) . . ?
C36 C37 C32 108.6(8) . . ?
C44 C49 C48 109.6(7) . . ?
C9 C10 Mo2 74.0(10) . . ?
C9 C10 C11 109.4(14) . . ?
C11 C10 Mo2 74.5(8) . . ?
C52 C51 C50 111.4(7) . . ?
C54 C53 C52 112.8(8) . . ?
C47 C48 C49 111.2(8) . . ?
C41 C42 C43 111.4(8) . . ?
Cl7 C64 Cl6 107.9(5) . . ?
Cl8 C64 Cl6 111.4(6) . . ?
Cl8 C64 Cl7 111.9(6) . . ?
C36 C35 C34 110.8(8) . . ?
C33 C34 C35 111.9(8) . . ?
C50 C55 C54 109.6(7) . . ?
C46 C45 C44 110.7(7) . . ?
C46 C47 C48 110.4(7) . . ?
C35 C36 C37 112.7(8) . . ?
C16 C15 Mo3 70.4(5) . . ?
C19 C15 Mo3 71.6(5) . . ?
C19 C15 C16 104.9(8) . . ?
C19 C15 C14 128.3(9) . . ?
C14 C15 Mo3 123.9(6) . . ?
C14 C15 C16 126.7(9) . . ?
C41 C40 C39 111.4(8) . . ?
C49 C44 P2 117.5(5) . . ?
C49 C44 C45 109.6(7) . . ?
C45 C44 P2 112.1(5) . . ?
C5 C4 Mo1 71.5(5) . . ?
C3 C4 Mo1 75.1(5) . . ?
C3 C4 C5 108.0(8) . . ?
C17 C18 Mo3 72.2(5) . . ?
C17 C18 C19 108.7(10) . . ?
C19 C18 Mo3 72.8(5) . . ?
C40 C41 C42 110.5(9) . . ?
C11 C12 Mo2 71.6(9) . . ?
C13 C12 Mo2 71.3(8) . . ?
C13 C12 C11 110.1(17) . . ?
C53 C52 C51 110.8(7) . . ?
C4 C3 Mo1 70.3(5) . . ?
C4 C3 C7 107.6(8) . . ?
C4 C3 C2 126.5(9) . . ?
C7 C3 Mo1 71.7(5) . . ?
C7 C3 C2 125.8(9) . . ?
C2 C3 Mo1 126.4(6) . . ?
C53 C54 C55 112.4(7) . . ?
C16 C17 Mo3 72.3(5) . . ?
C18 C17 Mo3 73.3(5) . . ?
C18 C17 C16 108.4(9) . . ?
C10 C9 Mo2 71.7(10) . . ?
C10 C9 C8 128(2) . . ?
C10 C9 C13 108.1(16) . . ?
C8 C9 Mo2 120.5(12) . . ?
C13 C9 Mo2 73.0(8) . . ?
C13 C9 C8 123.7(18) . . ?
C10 C11 Mo2 69.9(7) . . ?
C12 C11 Mo2 73.8(9) . . ?
C12 C11 C10 104.9(15) . . ?
C27 C26 P1 116.4(8) . . ?
C27 C26 C31 110.5(8) . . ?
C31 C26 P1 116.2(6) . . ?
C27A C26 P1 125.5(13) . . ?
C27A C26 C31 117.9(14) . . ?
C25 C20 P1 114.9(6) . . ?
C25 C20 C21 109.5(8) . . ?
C21 C20 P1 110.4(6) . . ?
Cl11 C65 Cl9 109.5(7) . . ?
Cl11 C65 Cl10 108.8(6) . . ?
Cl9 C65 Cl10 108.4(5) . . ?
C24 C25 C20 109.7(8) . . ?
C25 C24 C23 110.7(9) . . ?
C15 C19 Mo3 73.3(5) . . ?
C18 C19 Mo3 72.3(5) . . ?
C18 C19 C15 110.1(9) . . ?
C29 C28 C27 110.0(8) . . ?
C29 C28 C27A 114.5(12) . . ?
C6 C7 Mo1 71.8(5) . . ?
C6 C7 C3 108.1(8) . . ?
C3 C7 Mo1 74.0(5) . . ?
C30 C29 C28 111.9(8) . . ?
C30A C29 C28 113.7(18) . . ?
C26 C27 C28 113.6(9) . . ?
C26 C31 C30A 106.9(14) . . ?
C30 C31 C26 109.3(8) . . ?
C22 C21 C20 111.5(8) . . ?
C29 C30 C31 111.1(10) . . ?
C23 C22 C21 110.3(10) . . ?
C22 C23 C24 111.3(10) . . ?
C58 C59 C60 123(2) . . ?
C59 C60 S5 121.0(15) . . ?
C59 C60 C61 116(2) . . ?
C61 C60 S5 122.6(19) . . ?
C61 C62 C57 120.3(18) . . ?
C59 C58 C57 122(2) . . ?
C62 C61 C60 122(2) . . ?
C62 C57 C56 120.0(16) . . ?
C58 C57 C62 116(2) . . ?
C58 C57 C56 124(2) . . ?
O2A S5A O1A 108.8(14) . . ?
O2A S5A C60A 109.1(16) . . ?
O3A S5A O2A 111.0(15) . . ?
O3A S5A O1A 114.8(17) . . ?
O3A S5A C60A 106.5(15) . . ?
O1A S5A C60A 106.4(17) . . ?
C59A C60A S5A 126.4(19) . . ?
C59A C60A C61A 116(2) . . ?
C61A C60A S5A 117(2) . . ?
C58A C59A C60A 127(3) . . ?
C62A C61A C60A 124(3) . . ?
C61A C62A C57A 115(3) . . ?
C59A C58A C57A 114(3) . . ?
C62A C57A C56A 125(2) . . ?
C58A C57A C62A 125(3) . . ?
C58A C57A C56A 110(3) . . ?
C8A C9A Mo2 119(2) . . ?
C8A C9A C13 123(4) . . ?
C10A C9A Mo2 72.4(18) . . ?
C10A C9A C8A 130(4) . . ?
C10A C9A C13 107(3) . . ?
C13 C9A Mo2 73.5(15) . . ?
C11A C12A Mo2 71.2(17) . . ?
C13 C12A Mo2 69.3(14) . . ?
C13 C12A C11A 108(2) . . ?
C9A C10A Mo2 73.5(19) . . ?
C9A C10A C11A 115(3) . . ?
C11A C10A Mo2 77.8(17) . . ?
C12A C11A Mo2 73.1(18) . . ?
C10A C11A Mo2 68.4(16) . . ?
C10A C11A C12A 104(3) . . ?
C12 C13 Mo2 75.0(8) . . ?
C12 C13 C9 107.4(14) . . ?
C9 C13 Mo2 71.8(8) . . ?
C9A C13 Mo2 70.0(15) . . ?
C12A C13 Mo2 75.6(14) . . ?
C12A C13 C9A 106(2) . . ?
C29 C30A C31 111(2) . . ?
C26 C27A C28 114(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v200_0m-ny
_database_code_depnum_ccdc_archive 'CCDC 1433238'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2015-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C55 H87 Cl2 P2 Pd Ru S4 W3, C37 H66 Cl5 P2 Pd Ru, 1.78(C H Cl3), 0.22(C4 O)'
_chemical_formula_sum            'C94.65 H154.79 Cl12.35 O0.22 P4 Pd2 Ru2 S4 W3'
_chemical_formula_weight         2952.62
_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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   13.8702(4)
_cell_length_b                   17.6143(5)
_cell_length_c                   23.8397(8)
_cell_angle_alpha                80.2950(10)
_cell_angle_beta                 75.2550(10)
_cell_angle_gamma                83.9490(10)
_cell_volume                     5540.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    4.156
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0658 before and 0.0513 after correction. The Ratio of minimum to maximum transmission is 0.8685. The λ/2 correction factor is 0.0000.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2921
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84030
_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         26.022
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17617
_reflns_number_total             21806
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.397
_refine_diff_density_min         -2.140
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         21806
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+37.4360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C97-C98 \\sim C96-C95
 with sigma of 0.002
 O1-C95 \\sim O1-C97
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(C96) = Uiso(C95) = Uiso(O1) = Uiso(C97) = Uiso(C98)
4. Others
 Sof(Cl11)=Sof(Cl12)=Sof(Cl13)=Sof(C94)=Sof(H94)=1-FVAR(1)
 Sof(C96)=Sof(O1)=Sof(C98)=Sof(C97)=Sof(C95)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C51(H51), C87(H87), C57(H57), C93(H93), C69(H69), C63(H63), C81(H81),
 C39(H39), C75(H75), C45(H45), C12(H12), C20(H20), C11(H11), C19(H19), C14(H14),
  C8(H8), C33(H33), C13(H13), C5(H5), C21(H21), C27(H27), C7(H7), C6(H6),
 C18(H18), C17(H17), C94(H94)
5.b Secondary CH2 refined with riding coordinates:
 C88(H88A,H88B), C89(H89A,H89B), C56(H56A,H56B), C60(H60A,H60B), C77(H77A,
 H77B), C82(H82A,H82B), C49(H49A,H49B), C76(H76A,H76B), C68(H68A,H68B),
 C54(H54A,H54B), C61(H61A,H61B), C72(H72A,H72B), C73(H73A,H73B), C65(H65A,H65B),
  C90(H90A,H90B), C79(H79A,H79B), C55(H55A,H55B), C58(H58A,H58B), C92(H92A,
 H92B), C80(H80A,H80B), C74(H74A,H74B), C59(H59A,H59B), C47(H47A,H47B),
 C66(H66A,H66B), C48(H48A,H48B), C70(H70A,H70B), C62(H62A,H62B), C50(H50A,H50B),
  C46(H46A,H46B), C71(H71A,H71B), C64(H64A,H64B), C52(H52A,H52B), C85(H85A,
 H85B), C91(H91A,H91B), C53(H53A,H53B), C67(H67A,H67B), C86(H86A,H86B),
 C83(H83A,H83B), C78(H78A,H78B), C84(H84A,H84B), C42(H42A,H42B), C38(H38A,H38B),
  C40(H40A,H40B), C28(H28A,H28B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,
 H44B), C32(H32A,H32B), C34(H34A,H34B), C26(H26A,H26B), C31(H31A,H31B),
 C37(H37A,H37B), C29(H29A,H29B), C35(H35A,H35B), C30(H30A,H30B), C22(H22A,H22B),
  C24(H24A,H24B), C36(H36A,H36B), C23(H23A,H23B), C25(H25A,H25B)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
W1 W 0.16303(2) 0.62899(2) 0.94621(2) 0.01932(5) Uani 1 1 d . . . . .
W2 W 0.06764(2) 0.67885(2) 0.85429(2) 0.02183(6) Uani 1 1 d . . . . .
W3 W 0.05366(2) 0.77094(2) 0.94375(2) 0.02324(6) Uani 1 1 d . . . . .
Pd2 Pd 0.05986(3) 0.37865(2) 0.78433(2) 0.02009(9) Uani 1 1 d . . . . .
Pd1 Pd 0.24430(3) 0.75439(2) 0.85476(2) 0.02168(9) Uani 1 1 d . . . . .
Ru2 Ru -0.02494(3) 0.33786(2) 0.66401(2) 0.01719(9) Uani 1 1 d . . . . .
Ru1 Ru 0.46715(3) 0.84038(3) 0.76149(2) 0.02133(10) Uani 1 1 d . . . . .
P4 P 0.08216(11) 0.22083(8) 0.65337(6) 0.0185(3) Uani 1 1 d . . . . .
Cl7 Cl -0.07048(11) 0.30887(8) 0.84322(6) 0.0275(3) Uani 1 1 d . . . . .
Cl2 Cl 0.58941(11) 0.73527(9) 0.76286(7) 0.0316(3) Uani 1 1 d . . . . .
Cl4 Cl -0.15178(10) 0.25680(8) 0.71704(6) 0.0228(3) Uani 1 1 d . . . . .
S2 S 0.08219(11) 0.81203(8) 0.84281(6) 0.0252(3) Uani 1 1 d . . . . .
S3 S 0.21265(11) 0.74530(8) 0.95972(6) 0.0242(3) Uani 1 1 d . . . . .
P2 P 0.44865(11) 0.81561(8) 0.66776(6) 0.0212(3) Uani 1 1 d . . . . .
Cl3 Cl 0.07005(11) 0.39981(8) 0.57501(6) 0.0268(3) Uani 1 1 d . . . . .
S1 S 0.22872(11) 0.62237(8) 0.84715(6) 0.0236(3) Uani 1 1 d . . . . .
Cl6 Cl 0.10686(13) 0.40059(10) 0.86782(7) 0.0367(4) Uani 1 1 d . . . . .
P3 P -0.15136(11) 0.44456(8) 0.65972(6) 0.0201(3) Uani 1 1 d . . . . .
S4 S -0.00771(11) 0.65069(8) 0.95374(7) 0.0256(3) Uani 1 1 d . . . . .
Cl1 Cl 0.39782(12) 0.96722(9) 0.73730(7) 0.0327(3) Uani 1 1 d . . . . .
Cl5 Cl 0.19237(12) 0.44169(9) 0.72250(7) 0.0341(3) Uani 1 1 d . . . . .
Cl8 Cl 0.2954(2) 0.77189(18) 0.07193(9) 0.0861(9) Uani 1 1 d . . . . .
Cl10 Cl 0.37894(15) 0.78771(14) 0.16861(10) 0.0636(6) Uani 1 1 d . . . . .
Cl9 Cl 0.2261(2) 0.89575(14) 0.13623(13) 0.0798(7) Uani 1 1 d . . . . .
C88 C -0.0263(5) 0.2273(3) 0.5687(2) 0.0253(13) Uani 1 1 d . . . . .
H88A H -0.0671 0.2687 0.5891 0.030 Uiso 1 1 calc R . . . .
H88B H 0.0283 0.2514 0.5376 0.030 Uiso 1 1 calc R . . . .
C89 C -0.0913(5) 0.1877(4) 0.5409(3) 0.0328(15) Uani 1 1 d . . . . .
H89A H -0.1156 0.2256 0.5110 0.039 Uiso 1 1 calc R . . . .
H89B H -0.1502 0.1689 0.5714 0.039 Uiso 1 1 calc R . . . .
C56 C 0.2381(4) 0.8431(4) 0.6975(3) 0.0272(13) Uani 1 1 d . . . . .
H56A H 0.2294 0.7869 0.7073 0.033 Uiso 1 1 calc R . . . .
H56B H 0.2462 0.8616 0.7329 0.033 Uiso 1 1 calc R . . . .
C51 C 0.3323(4) 0.8577(3) 0.6475(2) 0.0240(12) Uani 1 1 d . . . . .
H51 H 0.3379 0.9149 0.6405 0.029 Uiso 1 1 calc R . . . .
C60 C -0.3632(5) 0.5107(4) 0.8374(3) 0.0377(16) Uani 1 1 d . . . . .
H60A H -0.4049 0.5000 0.8779 0.045 Uiso 1 1 calc R . . . .
H60B H -0.3619 0.5674 0.8262 0.045 Uiso 1 1 calc R . . . .
C77 C 0.3590(6) 0.3162(5) 0.5824(4) 0.053(2) Uani 1 1 d . . . . .
H77A H 0.3452 0.3355 0.5436 0.064 Uiso 1 1 calc R . . . .
H77B H 0.3899 0.3574 0.5940 0.064 Uiso 1 1 calc R . . . .
C82 C 0.1459(6) 0.1831(4) 0.7586(3) 0.0359(16) Uani 1 1 d . . . . .
H82A H 0.1325 0.2390 0.7609 0.043 Uiso 1 1 calc R . . . .
H82B H 0.2168 0.1744 0.7380 0.043 Uiso 1 1 calc R . . . .
C49 C 0.3981(5) 0.5814(3) 0.6969(3) 0.0335(15) Uani 1 1 d . . . . .
H49A H 0.3375 0.5546 0.7188 0.040 Uiso 1 1 calc R . . . .
H49B H 0.4516 0.5637 0.7177 0.040 Uiso 1 1 calc R . . . .
C76 C 0.2600(4) 0.2978(4) 0.6278(3) 0.0294(13) Uani 1 1 d . . . . .
H76A H 0.2139 0.3447 0.6296 0.035 Uiso 1 1 calc R . . . .
H76B H 0.2730 0.2808 0.6671 0.035 Uiso 1 1 calc R . . . .
C68 C -0.1736(5) 0.6075(3) 0.6257(3) 0.0299(14) Uani 1 1 d . . . . .
H68A H -0.2255 0.5952 0.6075 0.036 Uiso 1 1 calc R . . . .
H68B H -0.2068 0.6185 0.6658 0.036 Uiso 1 1 calc R . . . .
C54 C 0.1335(5) 0.8629(4) 0.6229(3) 0.0344(15) Uani 1 1 d . . . . .
H54A H 0.1231 0.8071 0.6283 0.041 Uiso 1 1 calc R . . . .
H54B H 0.0743 0.8920 0.6120 0.041 Uiso 1 1 calc R . . . .
C87 C 0.0185(4) 0.1693(3) 0.6126(2) 0.0198(11) Uani 1 1 d . . . . .
H87 H -0.0397 0.1462 0.6423 0.024 Uiso 1 1 calc R . . . .
C61 C -0.2578(5) 0.4758(4) 0.8353(3) 0.0323(15) Uani 1 1 d . . . . .
H61A H -0.2278 0.5010 0.8603 0.039 Uiso 1 1 calc R . . . .
H61B H -0.2600 0.4202 0.8511 0.039 Uiso 1 1 calc R . . . .
C72 C -0.3143(5) 0.3771(4) 0.5243(3) 0.0413(17) Uani 1 1 d . . . . .
H72A H -0.2679 0.3320 0.5141 0.050 Uiso 1 1 calc R . . . .
H72B H -0.3659 0.3816 0.5016 0.050 Uiso 1 1 calc R . . . .
C73 C -0.3638(5) 0.3645(4) 0.5895(3) 0.0404(17) Uani 1 1 d . . . . .
H73A H -0.3975 0.3154 0.5997 0.048 Uiso 1 1 calc R . . . .
H73B H -0.4152 0.4069 0.5989 0.048 Uiso 1 1 calc R . . . .
C57 C -0.2392(4) 0.4498(3) 0.7323(2) 0.0250(12) Uani 1 1 d . . . . .
H57 H -0.2492 0.3950 0.7510 0.030 Uiso 1 1 calc R . . . .
C93 C 0.2728(5) 0.7989(4) 0.1416(3) 0.0362(15) Uani 1 1 d . . . . .
H93 H 0.2207 0.7664 0.1692 0.043 Uiso 1 1 calc R . . . .
C65 C 0.0368(5) 0.6284(3) 0.6192(3) 0.0318(14) Uani 1 1 d . . . . .
H65A H 0.0885 0.6414 0.6373 0.038 Uiso 1 1 calc R . . . .
H65B H 0.0702 0.6172 0.5793 0.038 Uiso 1 1 calc R . . . .
C69 C -0.2324(4) 0.4361(3) 0.6101(2) 0.0223(12) Uani 1 1 d . . . . .
H69 H -0.2852 0.4793 0.6152 0.027 Uiso 1 1 calc R . . . .
C90 C -0.0331(5) 0.1198(4) 0.5122(3) 0.0337(15) Uani 1 1 d . . . . .
H90A H -0.0784 0.0931 0.4972 0.040 Uiso 1 1 calc R . . . .
H90B H 0.0209 0.1394 0.4785 0.040 Uiso 1 1 calc R . . . .
C79 C 0.3837(5) 0.1787(5) 0.5633(3) 0.0469(19) Uani 1 1 d . . . . .
H79A H 0.4303 0.1321 0.5628 0.056 Uiso 1 1 calc R . . . .
H79B H 0.3711 0.1931 0.5237 0.056 Uiso 1 1 calc R . . . .
C55 C 0.1452(5) 0.8846(4) 0.6799(3) 0.0307(14) Uani 1 1 d . . . . .
H55A H 0.0852 0.8709 0.7116 0.037 Uiso 1 1 calc R . . . .
H55B H 0.1502 0.9410 0.6752 0.037 Uiso 1 1 calc R . . . .
C58 C -0.3446(5) 0.4879(4) 0.7335(3) 0.0326(14) Uani 1 1 d . . . . .
H58A H -0.3403 0.5435 0.7180 0.039 Uiso 1 1 calc R . . . .
H58B H -0.3757 0.4639 0.7083 0.039 Uiso 1 1 calc R . . . .
C63 C -0.0972(4) 0.5381(3) 0.6292(3) 0.0243(12) Uani 1 1 d . . . . .
H63 H -0.0637 0.5333 0.5874 0.029 Uiso 1 1 calc R . . . .
C92 C 0.0772(4) 0.1026(3) 0.5825(3) 0.0255(13) Uani 1 1 d . . . . .
H92A H 0.1349 0.1225 0.5516 0.031 Uiso 1 1 calc R . . . .
H92B H 0.1033 0.0645 0.6116 0.031 Uiso 1 1 calc R . . . .
C80 C 0.2850(4) 0.1604(4) 0.6081(3) 0.0318(14) Uani 1 1 d . . . . .
H80A H 0.2978 0.1431 0.6474 0.038 Uiso 1 1 calc R . . . .
H80B H 0.2550 0.1182 0.5972 0.038 Uiso 1 1 calc R . . . .
C2 C 0.0179(4) 0.3614(3) 0.7176(2) 0.0192(11) Uani 1 1 d . . . . .
C74 C -0.2876(5) 0.3617(4) 0.6260(3) 0.0295(14) Uani 1 1 d . . . . .
H74A H -0.2389 0.3169 0.6189 0.035 Uiso 1 1 calc R . . . .
H74B H -0.3220 0.3549 0.6682 0.035 Uiso 1 1 calc R . . . .
C59 C -0.4088(5) 0.4777(5) 0.7963(3) 0.0400(17) Uani 1 1 d . . . . .
H59A H -0.4759 0.5035 0.7968 0.048 Uiso 1 1 calc R . . . .
H59B H -0.4170 0.4220 0.8104 0.048 Uiso 1 1 calc R . . . .
C47 C 0.5205(5) 0.6025(4) 0.5999(3) 0.0384(16) Uani 1 1 d . . . . .
H47A H 0.5378 0.5900 0.5594 0.046 Uiso 1 1 calc R . . . .
H47B H 0.5781 0.5847 0.6173 0.046 Uiso 1 1 calc R . . . .
C66 C -0.0384(5) 0.6969(4) 0.6151(3) 0.0403(17) Uani 1 1 d . . . . .
H66A H -0.0041 0.7415 0.5899 0.048 Uiso 1 1 calc R . . . .
H66B H -0.0671 0.7113 0.6546 0.048 Uiso 1 1 calc R . . . .
C48 C 0.4304(5) 0.5600(4) 0.6354(3) 0.0397(16) Uani 1 1 d . . . . .
H48A H 0.4469 0.5036 0.6378 0.048 Uiso 1 1 calc R . . . .
H48B H 0.3747 0.5732 0.6158 0.048 Uiso 1 1 calc R . . . .
C70 C -0.1795(5) 0.4468(4) 0.5447(2) 0.0272(13) Uani 1 1 d . . . . .
H70A H -0.1290 0.4035 0.5363 0.033 Uiso 1 1 calc R . . . .
H70B H -0.1447 0.4954 0.5341 0.033 Uiso 1 1 calc R . . . .
C62 C -0.1935(4) 0.4859(4) 0.7732(2) 0.0257(13) Uani 1 1 d . . . . .
H62A H -0.1259 0.4612 0.7729 0.031 Uiso 1 1 calc R . . . .
H62B H -0.1867 0.5416 0.7585 0.031 Uiso 1 1 calc R . . . .
C81 C 0.0797(6) 0.1589(4) 0.7240(3) 0.0370(16) Uani 1 1 d . . . . .
H81 H 0.0110 0.1711 0.7478 0.044 Uiso 1 1 calc R . . . .
C50 C 0.3763(5) 0.6676(3) 0.6958(3) 0.0287(13) Uani 1 1 d . . . . .
H50A H 0.3583 0.6796 0.7364 0.034 Uiso 1 1 calc R . . . .
H50B H 0.3187 0.6846 0.6783 0.034 Uiso 1 1 calc R . . . .
C46 C 0.5022(5) 0.6894(4) 0.5979(3) 0.0335(15) Uani 1 1 d . . . . .
H46A H 0.4506 0.7083 0.5759 0.040 Uiso 1 1 calc R . . . .
H46B H 0.5645 0.7145 0.5768 0.040 Uiso 1 1 calc R . . . .
C39 C 0.5488(4) 0.8620(3) 0.6082(2) 0.0249(12) Uani 1 1 d . . . . .
H39 H 0.5527 0.8379 0.5725 0.030 Uiso 1 1 calc R . . . .
C71 C -0.2572(5) 0.4496(4) 0.5078(3) 0.0341(15) Uani 1 1 d . . . . .
H71A H -0.3047 0.4952 0.5141 0.041 Uiso 1 1 calc R . . . .
H71B H -0.2227 0.4551 0.4656 0.041 Uiso 1 1 calc R . . . .
C64 C -0.0135(5) 0.5569(3) 0.6556(3) 0.0273(13) Uani 1 1 d . . . . .
H64A H -0.0419 0.5663 0.6965 0.033 Uiso 1 1 calc R . . . .
H64B H 0.0366 0.5125 0.6560 0.033 Uiso 1 1 calc R . . . .
C52 C 0.3190(5) 0.8375(4) 0.5903(2) 0.0283(13) Uani 1 1 d . . . . .
H52A H 0.3788 0.8507 0.5584 0.034 Uiso 1 1 calc R . . . .
H52B H 0.3123 0.7812 0.5946 0.034 Uiso 1 1 calc R . . . .
C85 C 0.0617(6) 0.0314(4) 0.7895(3) 0.0418(17) Uani 1 1 d . . . . .
H85A H -0.0093 0.0420 0.8091 0.050 Uiso 1 1 calc R . . . .
H85B H 0.0734 -0.0248 0.7887 0.050 Uiso 1 1 calc R . . . .
C75 C 0.2115(4) 0.2332(3) 0.6099(3) 0.0264(13) Uani 1 1 d . . . . .
H75 H 0.2070 0.2511 0.5685 0.032 Uiso 1 1 calc R . . . .
C91 C 0.0117(5) 0.0632(3) 0.5555(3) 0.0303(14) Uani 1 1 d . . . . .
H91A H 0.0520 0.0216 0.5353 0.036 Uiso 1 1 calc R . . . .
H91B H -0.0427 0.0394 0.5870 0.036 Uiso 1 1 calc R . . . .
C53 C 0.2265(5) 0.8812(4) 0.5741(3) 0.0358(15) Uani 1 1 d . . . . .
H53A H 0.2350 0.9373 0.5674 0.043 Uiso 1 1 calc R . . . .
H53B H 0.2187 0.8665 0.5373 0.043 Uiso 1 1 calc R . . . .
C45 C 0.4677(5) 0.7117(3) 0.6600(3) 0.0272(13) Uani 1 1 d . . . . .
H45 H 0.5229 0.6911 0.6796 0.033 Uiso 1 1 calc R . . . .
C67 C -0.1223(5) 0.6783(4) 0.5898(3) 0.0392(16) Uani 1 1 d . . . . .
H67A H -0.1718 0.7230 0.5895 0.047 Uiso 1 1 calc R . . . .
H67B H -0.0945 0.6689 0.5488 0.047 Uiso 1 1 calc R . . . .
C86 C 0.0828(7) 0.0740(4) 0.7265(3) 0.050(2) Uani 1 1 d . . . . .
H86A H 0.1496 0.0557 0.7047 0.060 Uiso 1 1 calc R . . . .
H86B H 0.0327 0.0615 0.7070 0.060 Uiso 1 1 calc R . . . .
C83 C 0.1282(7) 0.1382(5) 0.8205(3) 0.056(2) Uani 1 1 d . . . . .
H83A H 0.1812 0.1490 0.8386 0.067 Uiso 1 1 calc R . . . .
H83B H 0.0636 0.1579 0.8440 0.067 Uiso 1 1 calc R . . . .
C78 C 0.4317(5) 0.2447(5) 0.5780(4) 0.057(2) Uani 1 1 d . . . . .
H78A H 0.4508 0.2284 0.6158 0.069 Uiso 1 1 calc R . . . .
H78B H 0.4930 0.2573 0.5472 0.069 Uiso 1 1 calc R . . . .
C84 C 0.1267(8) 0.0556(5) 0.8243(4) 0.064(2) Uani 1 1 d . . . . .
H84A H 0.1028 0.0332 0.8660 0.076 Uiso 1 1 calc R . . . .
H84B H 0.1958 0.0339 0.8102 0.076 Uiso 1 1 calc R . . . .
P1 P 0.53121(12) 0.88372(10) 0.83551(7) 0.0279(3) Uani 1 1 d . . . . .
Cl11 Cl 0.4533(2) 0.36234(19) 0.73533(15) 0.0723(11) Uani 0.784(6) 1 d . . P A
2
Cl12 Cl 0.3774(3) 0.3182(3) 0.85974(16) 0.1062(18) Uani 0.784(6) 1 d . . P A 2
Cl13 Cl 0.3808(6) 0.2179(3) 0.7765(3) 0.141(3) Uani 0.784(6) 1 d . . P A 2
C42 C 0.7160(5) 0.9641(4) 0.5600(3) 0.0369(16) Uani 1 1 d . . . . .
H42A H 0.7706 0.9845 0.5270 0.044 Uiso 1 1 calc R . . . .
H42B H 0.7151 0.9896 0.5941 0.044 Uiso 1 1 calc R . . . .
C1 C 0.3656(4) 0.8006(3) 0.8054(2) 0.0250(12) Uani 1 1 d . . . . .
C12 C 0.1162(5) 0.5241(3) 1.0192(2) 0.0287(14) Uani 1 1 d . . . . .
H12 H 0.0463 0.5084 1.0364 0.034 Uiso 1 1 calc R . . . .
C20 C -0.0129(5) 0.5843(3) 0.8300(3) 0.0293(14) Uani 1 1 d . . . . .
H20 H -0.0256 0.5319 0.8531 0.035 Uiso 1 1 calc R . . . .
C11 C 0.1838(5) 0.4956(3) 0.9717(3) 0.0332(15) Uani 1 1 d . . . . .
H11 H 0.1702 0.4560 0.9496 0.040 Uiso 1 1 calc R . . . .
C19 C 0.0674(5) 0.6024(4) 0.7819(3) 0.0374(16) Uani 1 1 d . . . . .
H19 H 0.1230 0.5654 0.7655 0.045 Uiso 1 1 calc R . . . .
C14 C 0.2650(5) 0.5734(4) 1.0090(3) 0.0333(15) Uani 1 1 d . . . . .
H14 H 0.3194 0.5991 1.0176 0.040 Uiso 1 1 calc R . . . .
C10 C 0.2778(5) 0.5255(4) 0.9650(3) 0.0356(16) Uani 1 1 d . . . . .
C8 C -0.1038(5) 0.8056(4) 0.9985(3) 0.0358(15) Uani 1 1 d . . . . .
H8 H -0.1657 0.7790 1.0020 0.043 Uiso 1 1 calc R . . . .
C33 C 0.5663(5) 0.8056(4) 0.8906(3) 0.0311(14) Uani 1 1 d . . . . .
H33 H 0.6275 0.7779 0.8690 0.037 Uiso 1 1 calc R . . . .
C13 C 0.1652(5) 0.5726(4) 1.0419(3) 0.0314(14) Uani 1 1 d . . . . .
H13 H 0.1369 0.5970 1.0781 0.038 Uiso 1 1 calc R . . . .
C4 C -0.0731(5) 0.8726(4) 0.9578(3) 0.0441(19) Uani 1 1 d . . . . .
C38 C 0.5977(6) 0.8338(4) 0.9407(3) 0.0390(16) Uani 1 1 d . . . . .
H38A H 0.6486 0.8722 0.9239 0.047 Uiso 1 1 calc R . . . .
H38B H 0.5390 0.8596 0.9652 0.047 Uiso 1 1 calc R . . . .
C40 C 0.6492(4) 0.8434(4) 0.6238(3) 0.0305(14) Uani 1 1 d . . . . .
H40A H 0.6623 0.7867 0.6309 0.037 Uiso 1 1 calc R . . . .
H40B H 0.6466 0.8636 0.6605 0.037 Uiso 1 1 calc R . . . .
C28 C 0.4963(5) 1.0151(4) 0.8994(3) 0.0413(17) Uani 1 1 d . . . . .
H28A H 0.5228 0.9857 0.9320 0.050 Uiso 1 1 calc R . . . .
H28B H 0.5530 1.0385 0.8694 0.050 Uiso 1 1 calc R . . . .
C41 C 0.7353(5) 0.8784(4) 0.5752(3) 0.0393(16) Uani 1 1 d . . . . .
H41A H 0.7982 0.8679 0.5884 0.047 Uiso 1 1 calc R . . . .
H41B H 0.7435 0.8535 0.5399 0.047 Uiso 1 1 calc R . . . .
C5 C 0.0136(5) 0.8938(4) 0.9731(3) 0.0398(17) Uani 1 1 d . U . . .
H5 H 0.0509 0.9407 0.9543 0.048 Uiso 1 1 calc R . . . .
C21 C 0.6507(5) 0.9312(4) 0.8013(3) 0.0364(15) Uani 1 1 d . . . . .
H21 H 0.6662 0.9567 0.8321 0.044 Uiso 1 1 calc R . . . .
C43 C 0.6164(5) 0.9830(4) 0.5428(3) 0.0354(15) Uani 1 1 d . . . . .
H43A H 0.6197 0.9618 0.5064 0.043 Uiso 1 1 calc R . . . .
H43B H 0.6040 1.0397 0.5348 0.043 Uiso 1 1 calc R . . . .
C27 C 0.4487(5) 0.9596(4) 0.8722(3) 0.0343(15) Uani 1 1 d . . . . .
H27 H 0.4231 0.9933 0.8402 0.041 Uiso 1 1 calc R . . . .
C7 C -0.0410(5) 0.7883(4) 1.0373(3) 0.0399(17) Uani 1 1 d . . . . .
H7 H -0.0510 0.7481 1.0729 0.048 Uiso 1 1 calc R . . . .
C44 C 0.5303(5) 0.9493(4) 0.5914(3) 0.0333(15) Uani 1 1 d . . . . .
H44A H 0.4676 0.9597 0.5780 0.040 Uiso 1 1 calc R . . . .
H44B H 0.5221 0.9749 0.6263 0.040 Uiso 1 1 calc R . . . .
C16 C -0.0816(5) 0.6508(4) 0.8339(3) 0.0427(18) Uani 1 1 d . . . . .
C32 C 0.3550(5) 0.9269(4) 0.9155(3) 0.0337(15) Uani 1 1 d . . . . .
H32A H 0.3214 0.8970 0.8953 0.040 Uiso 1 1 calc R . . . .
H32B H 0.3751 0.8913 0.9480 0.040 Uiso 1 1 calc R . . . .
C6 C 0.0295(6) 0.8449(4) 1.0223(3) 0.0487(19) Uani 1 1 d . . . . .
H6 H 0.0802 0.8503 1.0444 0.058 Uiso 1 1 calc R . . . .
C34 C 0.4903(5) 0.7442(4) 0.9154(3) 0.0360(15) Uani 1 1 d . . . . .
H34A H 0.4716 0.7258 0.8829 0.043 Uiso 1 1 calc R . . . .
H34B H 0.4292 0.7669 0.9402 0.043 Uiso 1 1 calc R . . . .
C26 C 0.6364(6) 0.9960(4) 0.7511(3) 0.0480(19) Uani 1 1 d . . . . .
H26A H 0.6180 0.9733 0.7203 0.058 Uiso 1 1 calc R . . . .
H26B H 0.5808 1.0328 0.7665 0.058 Uiso 1 1 calc R . . . .
C31 C 0.2823(5) 0.9904(5) 0.9405(4) 0.0481(19) Uani 1 1 d . . . . .
H31A H 0.2270 0.9667 0.9713 0.058 Uiso 1 1 calc R . . . .
H31B H 0.2533 1.0204 0.9089 0.058 Uiso 1 1 calc R . . . .
C37 C 0.6404(6) 0.7672(4) 0.9790(4) 0.051(2) Uani 1 1 d . . . . .
H37A H 0.7044 0.7462 0.9558 0.062 Uiso 1 1 calc R . . . .
H37B H 0.6541 0.7866 1.0126 0.062 Uiso 1 1 calc R . . . .
C29 C 0.4215(6) 1.0781(4) 0.9219(3) 0.0484(19) Uani 1 1 d . . . . .
H29A H 0.3998 1.1105 0.8886 0.058 Uiso 1 1 calc R . . . .
H29B H 0.4536 1.1113 0.9405 0.058 Uiso 1 1 calc R . . . .
C35 C 0.5350(6) 0.6764(4) 0.9521(3) 0.0453(18) Uani 1 1 d . . . . .
H35A H 0.5929 0.6513 0.9264 0.054 Uiso 1 1 calc R . . . .
H35B H 0.4845 0.6378 0.9691 0.054 Uiso 1 1 calc R . . . .
C18 C 0.0526(7) 0.6788(5) 0.7583(3) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.0963 0.7058 0.7219 0.066 Uiso 1 1 calc R . . . .
C17 C -0.0385(7) 0.7089(4) 0.7886(4) 0.055(2) Uani 1 1 d . . . . .
H17 H -0.0710 0.7609 0.7780 0.066 Uiso 1 1 calc R . . . .
C30 C 0.3307(6) 1.0450(4) 0.9664(4) 0.0474(19) Uani 1 1 d . . . . .
H30A H 0.3513 1.0169 1.0015 0.057 Uiso 1 1 calc R . . . .
H30B H 0.2816 1.0877 0.9787 0.057 Uiso 1 1 calc R . . . .
C22 C 0.7399(6) 0.8782(5) 0.7804(4) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.7273 0.8510 0.7501 0.066 Uiso 1 1 calc R . . . .
H22B H 0.7505 0.8389 0.8136 0.066 Uiso 1 1 calc R . . . .
C24 C 0.8211(6) 0.9848(5) 0.7054(4) 0.058(2) Uani 1 1 d . . . . .
H24A H 0.8122 0.9602 0.6728 0.070 Uiso 1 1 calc R . . . .
H24B H 0.8819 1.0141 0.6909 0.070 Uiso 1 1 calc R . . . .
C36 C 0.5688(7) 0.7033(5) 1.0016(4) 0.057(2) Uani 1 1 d . . . . .
H36A H 0.5094 0.7220 1.0301 0.069 Uiso 1 1 calc R . . . .
H36B H 0.6019 0.6589 1.0225 0.069 Uiso 1 1 calc R . . . .
C23 C 0.8349(6) 0.9237(6) 0.7545(4) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.8503 0.9477 0.7857 0.075 Uiso 1 1 calc R . . . .
H23B H 0.8923 0.8877 0.7402 0.075 Uiso 1 1 calc R . . . .
C25 C 0.7316(7) 1.0399(5) 0.7239(4) 0.061(2) Uani 1 1 d . . . . .
H25A H 0.7219 1.0769 0.6893 0.073 Uiso 1 1 calc R . . . .
H25B H 0.7441 1.0695 0.7528 0.073 Uiso 1 1 calc R . . . .
C3 C -0.1203(7) 0.9138(6) 0.9123(4) 0.070(3) Uani 1 1 d . . . . .
H3A H -0.0692 0.9379 0.8796 0.105 Uiso 1 1 calc GR . . . .
H3B H -0.1691 0.9537 0.9285 0.105 Uiso 1 1 calc GR . . . .
H3C H -0.1542 0.8774 0.8982 0.105 Uiso 1 1 calc GR . . . .
C15 C -0.1809(6) 0.6574(6) 0.8724(5) 0.072(3) Uani 1 1 d . . . . .
H15A H -0.1836 0.6218 0.9090 0.108 Uiso 1 1 calc GR . . . .
H15B H -0.2302 0.6444 0.8531 0.108 Uiso 1 1 calc GR . . . .
H15C H -0.1960 0.7104 0.8810 0.108 Uiso 1 1 calc GR . . . .
C9 C 0.3738(6) 0.5077(5) 0.9222(4) 0.065(3) Uani 1 1 d . . . . .
H9A H 0.3599 0.4837 0.8912 0.098 Uiso 1 1 calc GR . . . .
H9B H 0.4174 0.4723 0.9426 0.098 Uiso 1 1 calc GR . . . .
H9C H 0.4068 0.5556 0.9049 0.098 Uiso 1 1 calc GR . . . .
C94 C 0.3639(8) 0.3127(7) 0.7912(5) 0.067(4) Uani 0.784(6) 1 d . . P A 2
H94 H 0.2956 0.3343 0.7879 0.081 Uiso 0.784(6) 1 calc R . P A 2
C96 C 0.350(3) 0.291(2) 0.8440(16) 0.044(4) Uiso 0.216(6) 1 d D . P A 1
O1 O 0.397(2) 0.1884(16) 0.7644(11) 0.044(4) Uiso 0.216(6) 1 d D . P A 1
C98 C 0.508(3) 0.0986(17) 0.6809(14) 0.044(4) Uiso 0.216(6) 1 d D . P A 1
C97 C 0.490(2) 0.1772(17) 0.7111(13) 0.044(4) Uiso 0.216(6) 1 d D . P A 1
C95 C 0.431(2) 0.2545(17) 0.7912(13) 0.044(4) Uiso 0.216(6) 1 d D . P A 1


_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
W1 W2 2.8117(3) . ?
W1 W3 2.7844(3) . ?
W1 Pd1 2.9245(5) . ?
W1 S3 2.3254(14) . ?
W1 S1 2.3227(14) . ?
W1 S4 2.3243(15) . ?
W1 C12 2.336(5) . ?
W1 C11 2.331(6) . ?
W1 C14 2.344(6) . ?
W1 C10 2.352(6) . ?
W1 C13 2.336(6) . ?
W2 W3 2.8472(3) . ?
W2 Pd1 2.9122(5) . ?
W2 S2 2.3397(14) . ?
W2 S1 2.3250(15) . ?
W2 S4 2.3261(15) . ?
W2 C20 2.324(6) . ?
W2 C19 2.362(7) . ?
W2 C16 2.361(6) . ?
W2 C18 2.351(7) . ?
W2 C17 2.372(7) . ?
W3 Pd1 2.9611(5) . ?
W3 S2 2.3366(15) . ?
W3 S3 2.3176(15) . ?
W3 S4 2.3183(14) . ?
W3 C8 2.319(6) . ?
W3 C4 2.377(6) . ?
W3 C5 2.353(6) . ?
W3 C7 2.335(6) . ?
W3 C6 2.394(7) . ?
Pd2 Cl7 2.3119(15) . ?
Pd2 Cl6 2.3472(15) . ?
Pd2 Cl5 2.2984(16) . ?
Pd2 C2 1.906(5) . ?
Pd1 S2 2.4321(15) . ?
Pd1 S3 2.4084(14) . ?
Pd1 S1 2.3989(15) . ?
Pd1 C1 1.958(6) . ?
Ru2 P4 2.4206(15) . ?
Ru2 Cl4 2.3497(14) . ?
Ru2 Cl3 2.3512(14) . ?
Ru2 P3 2.4391(15) . ?
Ru2 C2 1.666(5) . ?
Ru1 Cl2 2.3771(16) . ?
Ru1 P2 2.4277(15) . ?
Ru1 Cl1 2.3756(16) . ?
Ru1 P1 2.4251(16) . ?
Ru1 C1 1.668(6) . ?
P4 C87 1.857(5) . ?
P4 C81 1.841(6) . ?
P4 C75 1.844(6) . ?
P2 C51 1.846(6) . ?
P2 C39 1.860(6) . ?
P2 C45 1.855(6) . ?
P3 C57 1.856(6) . ?
P3 C69 1.860(5) . ?
P3 C63 1.840(6) . ?
Cl8 C93 1.747(7) . ?
Cl10 C93 1.732(7) . ?
Cl9 C93 1.755(7) . ?
C88 C89 1.526(8) . ?
C88 C87 1.538(7) . ?
C89 C90 1.530(8) . ?
C56 C51 1.540(8) . ?
C56 C55 1.531(8) . ?
C51 C52 1.527(8) . ?
C60 C61 1.518(9) . ?
C60 C59 1.510(9) . ?
C77 C76 1.542(9) . ?
C77 C78 1.529(11) . ?
C82 C81 1.515(9) . ?
C82 C83 1.525(9) . ?
C49 C48 1.518(9) . ?
C49 C50 1.514(8) . ?
C76 C75 1.550(8) . ?
C68 C63 1.537(8) . ?
C68 C67 1.521(9) . ?
C54 C55 1.523(9) . ?
C54 C53 1.523(9) . ?
C87 C92 1.531(8) . ?
C61 C62 1.514(8) . ?
C72 C73 1.521(10) . ?
C72 C71 1.516(10) . ?
C73 C74 1.523(8) . ?
C57 C58 1.538(8) . ?
C57 C62 1.538(8) . ?
C65 C66 1.516(9) . ?
C65 C64 1.528(8) . ?
C69 C74 1.531(8) . ?
C69 C70 1.534(8) . ?
C90 C91 1.516(8) . ?
C79 C80 1.533(9) . ?
C79 C78 1.529(10) . ?
C58 C59 1.527(9) . ?
C63 C64 1.542(8) . ?
C92 C91 1.518(8) . ?
C80 C75 1.550(8) . ?
C47 C48 1.512(10) . ?
C47 C46 1.518(9) . ?
C66 C67 1.526(10) . ?
C70 C71 1.548(8) . ?
C81 C86 1.482(9) . ?
C50 C45 1.540(8) . ?
C46 C45 1.541(8) . ?
C39 C40 1.521(8) . ?
C39 C44 1.533(8) . ?
C52 C53 1.526(8) . ?
C85 C86 1.531(9) . ?
C85 C84 1.504(11) . ?
C83 C84 1.445(11) . ?
P1 C33 1.852(6) . ?
P1 C21 1.867(7) . ?
P1 C27 1.850(7) . ?
Cl11 C94 1.752(11) . ?
Cl12 C94 1.711(12) . ?
Cl13 C94 1.744(15) . ?
C42 C41 1.505(9) . ?
C42 C43 1.527(9) . ?
C12 C11 1.402(9) . ?
C12 C13 1.397(9) . ?
C20 C19 1.401(9) . ?
C20 C16 1.429(9) . ?
C11 C10 1.419(10) . ?
C19 C18 1.382(11) . ?
C14 C10 1.420(10) . ?
C14 C13 1.407(9) . ?
C10 C9 1.495(10) . ?
C8 C4 1.422(10) . ?
C8 C7 1.403(10) . ?
C33 C38 1.542(8) . ?
C33 C34 1.528(9) . ?
C4 C5 1.443(11) . ?
C4 C3 1.458(11) . ?
C38 C37 1.525(9) . ?
C40 C41 1.535(8) . ?
C28 C27 1.543(9) . ?
C28 C29 1.507(10) . ?
C5 C6 1.385(10) . ?
C21 C26 1.545(10) . ?
C21 C22 1.500(11) . ?
C43 C44 1.528(8) . ?
C27 C32 1.537(9) . ?
C7 C6 1.409(11) . ?
C16 C17 1.412(11) . ?
C16 C15 1.454(11) . ?
C32 C31 1.518(9) . ?
C34 C35 1.531(9) . ?
C26 C25 1.541(10) . ?
C31 C30 1.518(10) . ?
C37 C36 1.517(11) . ?
C29 C30 1.522(11) . ?
C35 C36 1.536(10) . ?
C18 C17 1.387(12) . ?
C22 C23 1.551(10) . ?
C24 C23 1.487(11) . ?
C24 C25 1.512(12) . ?
C96 C95 1.63(3) . ?
O1 C97 1.59(3) . ?
O1 C95 1.59(3) . ?
C98 C97 1.63(3) . ?

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
W2 W1 Pd1 60.982(11) . . ?
W3 W1 W2 61.162(8) . . ?
W3 W1 Pd1 62.430(11) . . ?
S3 W1 W2 100.94(4) . . ?
S3 W1 W3 53.02(4) . . ?
S3 W1 Pd1 53.13(4) . . ?
S3 W1 C12 126.00(15) . . ?
S3 W1 C11 142.75(17) . . ?
S3 W1 C14 84.47(16) . . ?
S3 W1 C10 111.67(19) . . ?
S3 W1 C13 92.19(16) . . ?
S1 W1 W2 52.81(4) . . ?
S1 W1 W3 102.25(4) . . ?
S1 W1 Pd1 52.91(4) . . ?
S1 W1 S3 104.42(5) . . ?
S1 W1 S4 103.40(5) . . ?
S1 W1 C12 125.63(16) . . ?
S1 W1 C11 92.50(16) . . ?
S1 W1 C14 115.98(18) . . ?
S1 W1 C10 87.10(17) . . ?
S1 W1 C13 145.63(17) . . ?
S4 W1 W2 52.83(4) . . ?
S4 W1 W3 53.05(4) . . ?
S4 W1 Pd1 102.15(4) . . ?
S4 W1 S3 104.49(5) . . ?
S4 W1 C12 84.10(16) . . ?
S4 W1 C11 103.41(18) . . ?
S4 W1 C14 136.11(17) . . ?
S4 W1 C10 138.43(18) . . ?
S4 W1 C13 101.15(17) . . ?
C12 W1 W2 123.89(15) . . ?
C12 W1 W3 122.78(16) . . ?
C12 W1 Pd1 173.74(16) . . ?
C12 W1 C14 57.9(2) . . ?
C12 W1 C10 58.4(2) . . ?
C11 W1 W2 115.55(16) . . ?
C11 W1 W3 154.38(18) . . ?
C11 W1 Pd1 140.97(17) . . ?
C11 W1 C12 35.0(2) . . ?
C11 W1 C14 58.3(2) . . ?
C11 W1 C10 35.3(2) . . ?
C11 W1 C13 58.4(2) . . ?
C14 W1 W2 168.34(18) . . ?
C14 W1 W3 129.07(17) . . ?
C14 W1 Pd1 116.49(15) . . ?
C14 W1 C10 35.2(2) . . ?
C10 W1 W2 133.88(18) . . ?
C10 W1 W3 163.45(18) . . ?
C10 W1 Pd1 115.59(16) . . ?
C13 W1 W2 152.98(17) . . ?
C13 W1 W3 111.71(16) . . ?
C13 W1 Pd1 142.11(16) . . ?
C13 W1 C12 34.8(2) . . ?
C13 W1 C14 35.0(2) . . ?
C13 W1 C10 58.7(2) . . ?
W1 W2 W3 58.946(8) . . ?
W1 W2 Pd1 61.422(11) . . ?
W3 W2 Pd1 61.867(11) . . ?
S2 W2 W1 100.13(4) . . ?
S2 W2 W3 52.44(4) . . ?
S2 W2 Pd1 53.84(4) . . ?
S2 W2 C19 128.28(17) . . ?
S2 W2 C16 111.41(18) . . ?
S2 W2 C18 95.0(2) . . ?
S2 W2 C17 85.90(18) . . ?
S1 W2 W1 52.74(3) . . ?
S1 W2 W3 100.36(4) . . ?
S1 W2 Pd1 53.09(4) . . ?
S1 W2 S2 105.90(5) . . ?
S1 W2 S4 103.28(5) . . ?
S1 W2 C19 83.17(18) . . ?
S1 W2 C16 137.40(17) . . ?
S1 W2 C18 100.1(3) . . ?
S1 W2 C17 134.3(3) . . ?
S4 W2 W1 52.77(4) . . ?
S4 W2 W3 52.07(4) . . ?
S4 W2 Pd1 102.47(4) . . ?
S4 W2 S2 102.07(5) . . ?
S4 W2 C19 125.74(17) . . ?
S4 W2 C16 88.5(2) . . ?
S4 W2 C18 145.8(2) . . ?
S4 W2 C17 117.5(3) . . ?
C20 W2 W1 114.97(15) . . ?
C20 W2 W3 141.92(16) . . ?
C20 W2 Pd1 153.25(16) . . ?
C20 W2 S2 143.82(15) . . ?
C20 W2 S1 102.32(16) . . ?
C20 W2 S4 92.88(16) . . ?
C20 W2 C19 34.8(2) . . ?
C20 W2 C16 35.5(2) . . ?
C20 W2 C18 57.7(2) . . ?
C20 W2 C17 58.1(2) . . ?
C19 W2 W1 123.02(17) . . ?
C19 W2 W3 176.13(17) . . ?
C19 W2 Pd1 121.89(17) . . ?
C19 W2 C17 57.0(3) . . ?
C16 W2 W1 134.8(2) . . ?
C16 W2 W3 118.36(17) . . ?
C16 W2 Pd1 162.9(2) . . ?
C16 W2 C19 57.8(2) . . ?
C16 W2 C17 34.7(3) . . ?
C18 W2 W1 151.7(3) . . ?
C18 W2 W3 145.3(2) . . ?
C18 W2 Pd1 111.5(2) . . ?
C18 W2 C19 34.1(3) . . ?
C18 W2 C16 57.5(3) . . ?
C18 W2 C17 34.2(3) . . ?
C17 W2 W1 169.3(2) . . ?
C17 W2 W3 120.4(2) . . ?
C17 W2 Pd1 128.7(2) . . ?
W1 W3 W2 59.892(8) . . ?
W1 W3 Pd1 61.104(11) . . ?
W2 W3 Pd1 60.146(11) . . ?
S2 W3 W1 101.00(4) . . ?
S2 W3 W2 52.54(4) . . ?
S2 W3 Pd1 53.08(4) . . ?
S2 W3 C4 88.33(17) . . ?
S2 W3 C5 96.99(19) . . ?
S2 W3 C6 129.7(2) . . ?
S3 W3 W1 53.28(4) . . ?
S3 W3 W2 100.11(4) . . ?
S3 W3 Pd1 52.59(4) . . ?
S3 W3 S2 103.93(5) . . ?
S3 W3 S4 104.93(5) . . ?
S3 W3 C8 136.32(18) . . ?
S3 W3 C4 135.9(2) . . ?
S3 W3 C5 100.39(19) . . ?
S3 W3 C7 101.47(18) . . ?
S3 W3 C6 83.1(2) . . ?
S4 W3 W1 53.25(4) . . ?
S4 W3 W2 52.31(4) . . ?
S4 W3 Pd1 101.23(4) . . ?
S4 W3 S2 102.40(5) . . ?
S4 W3 C8 85.18(17) . . ?
S4 W3 C4 113.6(2) . . ?
S4 W3 C5 143.07(18) . . ?
S4 W3 C7 90.86(19) . . ?
S4 W3 C6 124.1(2) . . ?
C8 W3 W1 130.14(17) . . ?
C8 W3 W2 118.36(18) . . ?
C8 W3 Pd1 167.57(17) . . ?
C8 W3 S2 115.36(17) . . ?
C8 W3 C4 35.2(2) . . ?
C8 W3 C5 58.0(2) . . ?
C8 W3 C7 35.1(2) . . ?
C8 W3 C6 57.6(3) . . ?
C4 W3 W1 165.11(19) . . ?
C4 W3 W2 120.01(19) . . ?
C4 W3 Pd1 133.12(18) . . ?
C4 W3 C6 58.0(3) . . ?
C5 W3 W1 151.02(19) . . ?
C5 W3 W2 146.72(19) . . ?
C5 W3 Pd1 115.51(17) . . ?
C5 W3 C4 35.5(3) . . ?
C5 W3 C6 33.9(3) . . ?
C7 W3 W1 110.98(17) . . ?
C7 W3 W2 141.15(19) . . ?
C7 W3 Pd1 153.33(19) . . ?
C7 W3 S2 147.05(18) . . ?
C7 W3 C4 58.7(2) . . ?
C7 W3 C5 57.7(3) . . ?
C7 W3 C6 34.6(3) . . ?
C6 W3 W1 120.86(19) . . ?
C6 W3 W2 175.6(2) . . ?
C6 W3 Pd1 124.2(2) . . ?
Cl7 Pd2 Cl6 90.22(6) . . ?
Cl5 Pd2 Cl7 176.43(6) . . ?
Cl5 Pd2 Cl6 92.04(6) . . ?
C2 Pd2 Cl7 88.59(16) . . ?
C2 Pd2 Cl6 178.40(17) . . ?
C2 Pd2 Cl5 89.20(16) . . ?
W1 Pd1 W3 56.465(10) . . ?
W2 Pd1 W1 57.596(10) . . ?
W2 Pd1 W3 57.987(11) . . ?
S2 Pd1 W1 94.95(4) . . ?
S2 Pd1 W2 50.96(3) . . ?
S2 Pd1 W3 50.18(4) . . ?
S3 Pd1 W1 50.58(3) . . ?
S3 Pd1 W2 96.19(4) . . ?
S3 Pd1 W3 49.85(4) . . ?
S3 Pd1 S2 98.46(5) . . ?
S1 Pd1 W1 50.57(3) . . ?
S1 Pd1 W2 50.80(4) . . ?
S1 Pd1 W3 95.53(4) . . ?
S1 Pd1 S2 100.82(5) . . ?
S1 Pd1 S3 99.65(5) . . ?
C1 Pd1 W1 145.84(17) . . ?
C1 Pd1 W2 144.55(17) . . ?
C1 Pd1 W3 148.60(18) . . ?
C1 Pd1 S2 119.19(17) . . ?
C1 Pd1 S3 119.22(17) . . ?
C1 Pd1 S1 115.86(18) . . ?
P4 Ru2 P3 166.79(5) . . ?
Cl4 Ru2 P4 86.15(5) . . ?
Cl4 Ru2 Cl3 151.21(5) . . ?
Cl4 Ru2 P3 89.06(5) . . ?
Cl3 Ru2 P4 90.66(5) . . ?
Cl3 Ru2 P3 87.62(5) . . ?
C2 Ru2 P4 95.35(19) . . ?
C2 Ru2 Cl4 101.60(18) . . ?
C2 Ru2 Cl3 107.18(18) . . ?
C2 Ru2 P3 97.67(19) . . ?
Cl2 Ru1 P2 90.00(5) . . ?
Cl2 Ru1 P1 86.66(6) . . ?
Cl1 Ru1 Cl2 158.76(6) . . ?
Cl1 Ru1 P2 86.72(5) . . ?
Cl1 Ru1 P1 90.06(6) . . ?
P1 Ru1 P2 162.14(6) . . ?
C1 Ru1 Cl2 101.6(2) . . ?
C1 Ru1 P2 99.5(2) . . ?
C1 Ru1 Cl1 99.6(2) . . ?
C1 Ru1 P1 98.4(2) . . ?
C87 P4 Ru2 101.82(18) . . ?
C81 P4 Ru2 112.6(2) . . ?
C81 P4 C87 106.3(3) . . ?
C81 P4 C75 111.1(3) . . ?
C75 P4 Ru2 116.2(2) . . ?
C75 P4 C87 107.9(3) . . ?
W2 S2 Pd1 75.19(4) . . ?
W3 S2 W2 75.01(4) . . ?
W3 S2 Pd1 76.74(4) . . ?
W1 S3 Pd1 76.29(4) . . ?
W3 S3 W1 73.70(4) . . ?
W3 S3 Pd1 77.57(4) . . ?
C51 P2 Ru1 115.46(19) . . ?
C51 P2 C39 103.7(3) . . ?
C51 P2 C45 110.4(3) . . ?
C39 P2 Ru1 109.0(2) . . ?
C45 P2 Ru1 112.8(2) . . ?
C45 P2 C39 104.4(3) . . ?
W1 S1 W2 74.45(4) . . ?
W1 S1 Pd1 76.52(4) . . ?
W2 S1 Pd1 76.10(4) . . ?
C57 P3 Ru2 111.79(19) . . ?
C57 P3 C69 104.7(3) . . ?
C69 P3 Ru2 113.39(19) . . ?
C63 P3 Ru2 112.88(19) . . ?
C63 P3 C57 110.6(3) . . ?
C63 P3 C69 102.9(3) . . ?
W1 S4 W2 74.40(4) . . ?
W3 S4 W1 73.70(4) . . ?
W3 S4 W2 75.62(4) . . ?
C89 C88 C87 111.1(5) . . ?
C88 C89 C90 111.3(5) . . ?
C55 C56 C51 111.0(5) . . ?
C56 C51 P2 113.3(4) . . ?
C52 C51 P2 114.7(4) . . ?
C52 C51 C56 111.3(5) . . ?
C59 C60 C61 110.9(5) . . ?
C78 C77 C76 111.1(7) . . ?
C81 C82 C83 111.8(6) . . ?
C50 C49 C48 111.7(5) . . ?
C77 C76 C75 109.6(5) . . ?
C67 C68 C63 110.4(5) . . ?
C53 C54 C55 110.0(5) . . ?
C88 C87 P4 110.2(4) . . ?
C92 C87 P4 118.0(4) . . ?
C92 C87 C88 110.1(5) . . ?
C62 C61 C60 111.1(5) . . ?
C71 C72 C73 110.8(5) . . ?
C72 C73 C74 111.2(6) . . ?
C58 C57 P3 117.9(4) . . ?
C62 C57 P3 112.1(4) . . ?
C62 C57 C58 109.0(5) . . ?
Cl8 C93 Cl9 107.4(4) . . ?
Cl10 C93 Cl8 112.6(4) . . ?
Cl10 C93 Cl9 110.4(4) . . ?
C66 C65 C64 111.4(5) . . ?
C74 C69 P3 113.8(4) . . ?
C74 C69 C70 109.6(5) . . ?
C70 C69 P3 114.5(4) . . ?
C91 C90 C89 111.1(5) . . ?
C78 C79 C80 111.3(6) . . ?
C54 C55 C56 111.7(5) . . ?
C59 C58 C57 109.7(5) . . ?
C68 C63 P3 115.1(4) . . ?
C68 C63 C64 110.6(5) . . ?
C64 C63 P3 115.6(4) . . ?
C91 C92 C87 111.0(5) . . ?
C79 C80 C75 110.0(6) . . ?
Ru2 C2 Pd2 173.7(3) . . ?
C73 C74 C69 110.6(5) . . ?
C60 C59 C58 112.2(6) . . ?
C48 C47 C46 112.2(6) . . ?
C65 C66 C67 111.2(5) . . ?
C47 C48 C49 110.6(6) . . ?
C69 C70 C71 109.5(5) . . ?
C61 C62 C57 111.1(5) . . ?
C82 C81 P4 114.2(5) . . ?
C86 C81 P4 118.8(5) . . ?
C86 C81 C82 112.9(6) . . ?
C49 C50 C45 110.9(5) . . ?
C47 C46 C45 111.4(5) . . ?
C40 C39 P2 110.0(4) . . ?
C40 C39 C44 110.7(5) . . ?
C44 C39 P2 114.9(4) . . ?
C72 C71 C70 111.2(5) . . ?
C65 C64 C63 109.9(5) . . ?
C53 C52 C51 110.9(5) . . ?
C84 C85 C86 112.0(6) . . ?
C76 C75 P4 112.1(4) . . ?
C76 C75 C80 108.4(5) . . ?
C80 C75 P4 117.3(4) . . ?
C90 C91 C92 111.5(5) . . ?
C54 C53 C52 110.5(5) . . ?
C50 C45 P2 111.2(4) . . ?
C50 C45 C46 110.5(5) . . ?
C46 C45 P2 118.5(4) . . ?
C68 C67 C66 111.0(5) . . ?
C81 C86 C85 112.5(6) . . ?
C84 C83 C82 115.2(7) . . ?
C77 C78 C79 110.5(6) . . ?
C83 C84 C85 114.0(7) . . ?
C33 P1 Ru1 114.8(2) . . ?
C33 P1 C21 103.1(3) . . ?
C21 P1 Ru1 110.5(2) . . ?
C27 P1 Ru1 113.3(2) . . ?
C27 P1 C33 110.4(3) . . ?
C27 P1 C21 103.6(3) . . ?
C41 C42 C43 111.0(6) . . ?
Ru1 C1 Pd1 178.1(4) . . ?
C11 C12 W1 72.3(3) . . ?
C13 C12 W1 72.6(3) . . ?
C13 C12 C11 108.8(6) . . ?
C19 C20 W2 74.1(4) . . ?
C19 C20 C16 107.5(6) . . ?
C16 C20 W2 73.7(3) . . ?
C12 C11 W1 72.7(3) . . ?
C12 C11 C10 108.2(6) . . ?
C10 C11 W1 73.2(3) . . ?
C20 C19 W2 71.1(4) . . ?
C18 C19 W2 72.5(4) . . ?
C18 C19 C20 108.3(7) . . ?
C10 C14 W1 72.7(3) . . ?
C13 C14 W1 72.2(3) . . ?
C13 C14 C10 108.7(6) . . ?
C11 C10 W1 71.5(3) . . ?
C11 C10 C14 106.6(6) . . ?
C11 C10 C9 127.5(7) . . ?
C14 C10 W1 72.1(3) . . ?
C14 C10 C9 125.8(7) . . ?
C9 C10 W1 123.7(5) . . ?
C4 C8 W3 74.6(4) . . ?
C7 C8 W3 73.0(4) . . ?
C7 C8 C4 109.8(7) . . ?
C38 C33 P1 114.5(5) . . ?
C34 C33 P1 114.9(4) . . ?
C34 C33 C38 110.3(5) . . ?
C12 C13 W1 72.6(3) . . ?
C12 C13 C14 107.7(6) . . ?
C14 C13 W1 72.8(3) . . ?
C8 C4 W3 70.2(4) . . ?
C8 C4 C5 104.6(6) . . ?
C8 C4 C3 128.5(8) . . ?
C5 C4 W3 71.4(3) . . ?
C5 C4 C3 126.8(8) . . ?
C3 C4 W3 124.7(5) . . ?
C37 C38 C33 111.5(6) . . ?
C39 C40 C41 112.3(5) . . ?
C29 C28 C27 111.4(6) . . ?
C42 C41 C40 111.3(6) . . ?
C4 C5 W3 73.1(4) . . ?
C6 C5 W3 74.6(4) . . ?
C6 C5 C4 109.7(7) . . ?
C26 C21 P1 110.2(5) . . ?
C22 C21 P1 115.7(5) . . ?
C22 C21 C26 110.4(6) . . ?
C42 C43 C44 111.3(5) . . ?
C28 C27 P1 118.0(5) . . ?
C32 C27 P1 112.0(5) . . ?
C32 C27 C28 111.2(5) . . ?
C8 C7 W3 71.9(4) . . ?
C8 C7 C6 107.7(7) . . ?
C6 C7 W3 75.0(4) . . ?
C43 C44 C39 111.6(5) . . ?
C20 C16 W2 70.8(3) . . ?
C20 C16 C15 128.0(8) . . ?
C17 C16 W2 73.1(4) . . ?
C17 C16 C20 106.7(7) . . ?
C17 C16 C15 125.1(8) . . ?
C15 C16 W2 125.5(5) . . ?
C31 C32 C27 111.8(6) . . ?
C5 C6 W3 71.4(4) . . ?
C5 C6 C7 108.1(7) . . ?
C7 C6 W3 70.4(4) . . ?
C33 C34 C35 109.9(5) . . ?
C25 C26 C21 111.9(7) . . ?
C32 C31 C30 112.9(6) . . ?
C36 C37 C38 111.6(6) . . ?
C28 C29 C30 111.5(6) . . ?
C34 C35 C36 111.2(6) . . ?
C19 C18 W2 73.4(4) . . ?
C19 C18 C17 109.2(7) . . ?
C17 C18 W2 73.8(4) . . ?
C16 C17 W2 72.2(4) . . ?
C18 C17 W2 72.1(4) . . ?
C18 C17 C16 108.2(7) . . ?
C31 C30 C29 110.9(6) . . ?
C21 C22 C23 111.0(7) . . ?
C23 C24 C25 112.0(7) . . ?
C37 C36 C35 112.2(7) . . ?
C24 C23 C22 111.1(7) . . ?
C24 C25 C26 111.0(7) . . ?
Cl12 C94 Cl11 112.7(6) . . ?
Cl12 C94 Cl13 111.7(6) . . ?
Cl13 C94 Cl11 104.5(8) . . ?
C95 O1 C97 101(2) . . ?
O1 C97 C98 121(3) . . ?
O1 C95 C96 117(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v630_0m-ny
_database_code_depnum_ccdc_archive 'CCDC 1433239'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2015-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C55 H87 Cl2 P2 Pt Ru S4 W3, 3(C H Cl3), C7 H7 O3 S'
_chemical_formula_sum            'C65 H97 Cl11 O3 P2 Pt Ru S5 W3'
_chemical_formula_weight         2386.32
_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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1025(17)
_cell_length_b                   9.9658(8)
_cell_length_c                   36.424(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.775(2)
_cell_angle_gamma                90
_cell_volume                     8005.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.596
_shelx_estimated_absorpt_T_min   0.298
_exptl_absorpt_coefficient_mu    6.799
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1021 before and 0.0684 after correction. The Ratio of minimum to maximum transmission is 0.7073. The λ/2 correction factor is 0.0000.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.085
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            119943
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10743
_reflns_number_total             14116
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.939
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         14116
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+83.3564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-C60 \\sim C59A-C60A
 with sigma of 0.002
 C60-C61 \\sim C60A-C61A
 with sigma of 0.002
 C62A-C61A \\sim C62-C61
 with sigma of 0.002
 C59A-C58A \\sim C59-C58
 with sigma of 0.002
 C57A-C62A \\sim C57-C62
 with sigma of 0.002
 C56-C57 \\sim C56A-C57A
 with sigma of 0.002
 C57-C58 \\sim C57A-C58A
 with sigma of 0.002
 S5A-C60A \\sim S5-C60
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(C56A) = Uiso(C57A) = Uiso(C58A) = Uiso(C59A) = Uiso(C60A) = Uiso(C61A) =
Uiso(C62A)
Uiso(C2A) = Uiso(C3A) = Uiso(C7A) = Uiso(C6A) = Uiso(C5A) = Uiso(C4A)
Uanis(C3) = Uanis(C7) = Uanis(C6) = Uanis(C5) = Uanis(C4)
Uanis(C56) = Uanis(C57) = Uanis(C58) = Uanis(C59) = Uanis(C60) = Uanis(C61) =
Uanis(C62)
4. Others
 Sof(S5A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C60A)=Sof(C61A)=Sof(H61A)=Sof(C59A)=
 Sof(H59A)=Sof(C58A)=Sof(H58A)=Sof(C62A)=Sof(H62A)=Sof(C57A)=Sof(C56A)=
 Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(1)
 Sof(S5)=Sof(O2)=Sof(O3)=Sof(O1)=Sof(C61)=Sof(H61)=Sof(C60)=Sof(C58)=Sof(H58)=
 Sof(C62)=Sof(H62)=Sof(C59)=Sof(H59)=Sof(C57)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=FVAR(1)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=
 Sof(H6A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=1-FVAR(2)
 Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C7)=Sof(H7)=Sof(C3)=Sof(C6)=Sof(H6)=
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(2)
 Sof(H46C)=Sof(H46D)=Sof(H47C)=Sof(H47D)=Sof(H44A)=Sof(H49C)=Sof(H49D)=
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(3)
 Sof(H46A)=Sof(H46B)=Sof(H47A)=Sof(H47B)=Sof(H44)=Sof(H49A)=Sof(H49B)=Sof(C45)=
 Sof(H45A)=Sof(H45B)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C32(H32), C13(H13), C12(H12), C50(H50), C38(H38), C26(H26), C16(H16),
 C10(H10), C19(H19), C20(H20), C4(H4), C18(H18), C17(H17), C11(H11), C44(H44),
 C44(H44A), C7(H7), C63(H63), C65(H65), C6(H6), C64(H64), C7A(H7A), C6A(H6A),
 C5A(H5A), C4A(H4A)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C55(H55A,H55B), C37(H37A,H37B), C30(H30A,H30B), C35(H35A,
 H35B), C21(H21A,H21B), C39(H39A,H39B), C33(H33A,H33B), C36(H36A,H36B),
 C46(H46A,H46B), C46(H46C,H46D), C51(H51A,H51B), C28(H28A,H28B), C54(H54A,H54B),
  C47(H47A,H47B), C47(H47C,H47D), C43(H43A,H43B), C22(H22A,H22B), C23(H23A,
 H23B), C27(H27A,H27B), C40(H40A,H40B), C53(H53A,H53B), C34(H34A,H34B),
 C49(H49A,H49B), C49(H49C,H49D), C25(H25A,H25B), C45(H45A,H45B), C29(H29A,H29B),
  C48(H48A,H48B), C42(H42A,H42B), C24(H24A,H24B), C41(H41A,H41B), C52(H52A,
 H52B), C45A(H45C,H45D), C48A(H48C,H48D)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C61(H61), C58(H58), C62(H62), C59(H59), C61A(H61A), C59A(H59A),
 C58A(H58A), C62A(H62A)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C), C56(H56A,H56B,H56C),
 C56A(H56D,H56E,H56F), C2A(H2AA,H2AB,H2AC)
;
_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
Pt1 Pt 0.30028(2) 0.15708(4) 0.61727(2) 0.02122(10) Uani 1 1 d . . . . .
W2 W 0.35172(2) 0.39140(4) 0.58220(2) 0.02674(11) Uani 1 1 d . . . . .
W1 W 0.40798(2) 0.14207(4) 0.57361(2) 0.02924(12) Uani 1 1 d . . . . .
W3 W 0.41919(2) 0.27303(4) 0.64175(2) 0.02279(11) Uani 1 1 d . . . . .
Ru1 Ru 0.16261(3) -0.00104(8) 0.64003(2) 0.02132(18) Uani 1 1 d . . . . .
P2 P 0.11429(11) -0.0091(3) 0.57839(7) 0.0270(6) Uani 1 1 d . . . . .
S3 S 0.32410(11) 0.3742(2) 0.64273(7) 0.0246(6) Uani 1 1 d . . . . .
S1 S 0.39655(11) 0.0475(2) 0.63124(7) 0.0273(6) Uani 1 1 d . . . . .
Cl1 Cl 0.19778(11) -0.2246(3) 0.63473(7) 0.0313(6) Uani 1 1 d . . . . .
P1 P 0.18260(11) -0.0165(3) 0.70593(7) 0.0239(6) Uani 1 1 d . . . . .
S4 S 0.45475(12) 0.3458(3) 0.58675(7) 0.0308(6) Uani 1 1 d . . . . .
Cl2 Cl 0.09820(11) 0.1854(3) 0.65030(7) 0.0308(6) Uani 1 1 d . . . . .
S2 S 0.30973(12) 0.2023(3) 0.55329(7) 0.0308(6) Uani 1 1 d . . . . .
Cl3 Cl 0.48789(13) 0.1903(3) 0.30899(9) 0.0494(8) Uani 1 1 d . . . . .
Cl4 Cl 0.36886(16) 0.3051(4) 0.29850(10) 0.0704(11) Uani 1 1 d . . . . .
Cl5 Cl 0.38382(18) 0.0407(4) 0.32858(14) 0.0898(15) Uani 1 1 d . . . . .
Cl6 Cl 0.22416(19) 0.1820(4) 0.45382(12) 0.0815(12) Uani 1 1 d . . . . .
Cl8 Cl 0.2225(3) 0.4595(4) 0.43840(14) 0.116(2) Uani 1 1 d . . . . .
S5 S 0.4349(3) 0.3733(5) 0.42185(19) 0.062(2) Uani 0.726(10) 1 d D . P A 1
Cl7 Cl 0.2304(3) 0.2712(7) 0.37962(12) 0.122(2) Uani 1 1 d . . . . .
Cl10 Cl 0.9124(3) 0.3192(6) 0.60205(14) 0.131(2) Uani 1 1 d . . . . .
Cl11 Cl 0.9398(3) 0.4356(6) 0.67167(13) 0.136(2) Uani 1 1 d . . . . .
Cl9 Cl 0.8996(4) 0.1641(7) 0.66651(17) 0.152(3) Uani 1 1 d . . . . .
C1 C 0.2278(4) 0.0758(10) 0.6294(3) 0.022(2) Uani 1 1 d . . . . .
C15 C 0.4434(5) 0.3901(11) 0.6984(3) 0.036(3) Uani 1 1 d . . . . .
C31 C 0.3094(4) -0.0321(11) 0.7144(3) 0.034(3) Uani 1 1 d . . . . .
H31A H 0.3075 0.0000 0.6886 0.041 Uiso 1 1 calc R . . . .
H31B H 0.3126 0.0472 0.7308 0.041 Uiso 1 1 calc R . . . .
C55 C 0.1446(5) 0.2612(11) 0.5621(3) 0.035(3) Uani 1 1 d . . . . .
H55A H 0.1666 0.2577 0.5867 0.042 Uiso 1 1 calc R . . . .
H55B H 0.1738 0.2398 0.5435 0.042 Uiso 1 1 calc R . . . .
C32 C 0.1804(4) 0.1483(10) 0.7291(3) 0.029(2) Uani 1 1 d . . . . .
H32 H 0.1382 0.1808 0.7229 0.035 Uiso 1 1 calc R . . . .
C13 C 0.2845(5) 0.5721(10) 0.5738(3) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.2461 0.5843 0.5865 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2894(6) 0.5095(11) 0.5398(3) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.2551 0.4711 0.5239 0.055 Uiso 1 1 calc R . . . .
C37 C 0.2200(5) 0.2558(10) 0.7132(3) 0.036(3) Uani 1 1 d . . . . .
H37A H 0.2631 0.2361 0.7203 0.043 Uiso 1 1 calc R . . . .
H37B H 0.2147 0.2531 0.6860 0.043 Uiso 1 1 calc R . . . .
C50 C 0.0937(4) 0.1574(11) 0.5602(3) 0.033(3) Uani 1 1 d . . . . .
H50 H 0.0640 0.1924 0.5774 0.040 Uiso 1 1 calc R . . . .
O2 O 0.4749(6) 0.3651(14) 0.3931(3) 0.051(3) Uani 0.726(10) 1 d . . P A 1
C38 C 0.0403(5) -0.0973(12) 0.5791(3) 0.036(3) Uani 1 1 d . . . . .
H38 H 0.0263 -0.1150 0.5529 0.043 Uiso 1 1 calc R . . . .
C9 C 0.3427(5) 0.6266(10) 0.5857(3) 0.039(3) Uani 1 1 d . . . . .
C30 C 0.3650(5) -0.1210(12) 0.7216(3) 0.042(3) Uani 1 1 d . . . . .
H30A H 0.3638 -0.1946 0.7033 0.050 Uiso 1 1 calc R . . . .
H30B H 0.4020 -0.0673 0.7184 0.050 Uiso 1 1 calc R . . . .
C35 C 0.2089(5) 0.4010(11) 0.7682(3) 0.047(3) Uani 1 1 d . . . . .
H35A H 0.1951 0.4901 0.7763 0.056 Uiso 1 1 calc R . . . .
H35B H 0.2517 0.3897 0.7774 0.056 Uiso 1 1 calc R . . . .
C21 C 0.1211(5) -0.2616(11) 0.7135(4) 0.046(3) Uani 1 1 d . . . . .
H21A H 0.1607 -0.3004 0.7222 0.056 Uiso 1 1 calc R . . . .
H21B H 0.1171 -0.2696 0.6863 0.056 Uiso 1 1 calc R . . . .
C26 C 0.2516(4) -0.1094(10) 0.7212(3) 0.027(2) Uani 1 1 d . . . . .
H26 H 0.2521 -0.1912 0.7053 0.032 Uiso 1 1 calc R . . . .
C16 C 0.4875(5) 0.4150(12) 0.6734(3) 0.041(3) Uani 1 1 d . . . . .
H16 H 0.4997 0.5058 0.6648 0.049 Uiso 1 1 calc R . . . .
C10 C 0.3821(6) 0.5947(11) 0.5578(4) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.4249 0.6263 0.5566 0.053 Uiso 1 1 calc R . . . .
C39 C -0.0097(5) -0.0184(14) 0.5958(3) 0.050(3) Uani 1 1 d . . . . .
H39A H -0.0157 0.0681 0.5827 0.060 Uiso 1 1 calc R . . . .
H39B H 0.0020 0.0012 0.6220 0.060 Uiso 1 1 calc R . . . .
C5 C 0.4624(8) -0.0677(19) 0.5629(6) 0.027(3) Uani 0.63(2) 1 d . . P B 1
H5 H 0.4688 -0.1391 0.5800 0.033 Uiso 0.63(2) 1 calc R . P B 1
C33 C 0.1863(5) 0.1529(12) 0.7710(3) 0.037(3) Uani 1 1 d . . . . .
H33A H 0.2284 0.1298 0.7799 0.045 Uiso 1 1 calc R . . . .
H33B H 0.1587 0.0860 0.7811 0.045 Uiso 1 1 calc R . . . .
C19 C 0.4452(5) 0.2491(10) 0.7053(3) 0.035(3) Uani 1 1 d . . . . .
H19 H 0.4206 0.2006 0.7232 0.042 Uiso 1 1 calc R . . . .
C20 C 0.1192(5) -0.1128(11) 0.7243(3) 0.035(3) Uani 1 1 d . . . . .
H20 H 0.1240 -0.1079 0.7518 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4164(11) -0.054(3) 0.5384(10) 0.027(3) Uani 0.63(2) 1 d . . P B 1
H4 H 0.3832 -0.1217 0.5345 0.033 Uiso 0.63(2) 1 calc R . P B 1
C36 C 0.2048(5) 0.3957(12) 0.7264(3) 0.041(3) Uani 1 1 d . . . . .
H36A H 0.2333 0.4615 0.7168 0.049 Uiso 1 1 calc R . . . .
H36B H 0.1632 0.4201 0.7169 0.049 Uiso 1 1 calc R . . . .
C46 C 0.2467(5) -0.1403(13) 0.5101(3) 0.048(3) Uani 1 1 d . . . . .
H46A H 0.2810 -0.0901 0.5007 0.058 Uiso 0.804(18) 1 calc R . P C 1
H46B H 0.2636 -0.2122 0.5265 0.058 Uiso 0.804(18) 1 calc R . P C 1
H46C H 0.2566 -0.0467 0.5037 0.058 Uiso 0.196(18) 1 calc R . P C 2
H46D H 0.2853 -0.1901 0.5140 0.058 Uiso 0.196(18) 1 calc R . P C 2
C51 C 0.0595(5) 0.1619(12) 0.5222(3) 0.047(3) Uani 1 1 d . . . . .
H51A H 0.0873 0.1366 0.5031 0.057 Uiso 1 1 calc R . . . .
H51B H 0.0257 0.0965 0.5213 0.057 Uiso 1 1 calc R . . . .
C18 C 0.4916(5) 0.1933(12) 0.6865(3) 0.042(3) Uani 1 1 d . . . . .
H18 H 0.5060 0.0984 0.6888 0.050 Uiso 1 1 calc R . . . .
C28 C 0.3101(5) -0.2540(11) 0.7675(3) 0.041(3) Uani 1 1 d . . . . .
H28A H 0.3049 -0.3326 0.7510 0.049 Uiso 1 1 calc R . . . .
H28B H 0.3126 -0.2867 0.7932 0.049 Uiso 1 1 calc R . . . .
C54 C 0.1195(5) 0.4009(12) 0.5553(3) 0.049(3) Uani 1 1 d . . . . .
H54A H 0.1533 0.4663 0.5559 0.058 Uiso 1 1 calc R . . . .
H54B H 0.0926 0.4249 0.5750 0.058 Uiso 1 1 calc R . . . .
C47 C 0.2089(6) -0.2039(14) 0.4776(3) 0.052(3) Uani 1 1 d . . . . .
H47A H 0.1964 -0.1339 0.4594 0.062 Uiso 0.804(18) 1 calc R . P C 1
H47B H 0.2336 -0.2713 0.4654 0.062 Uiso 0.804(18) 1 calc R . P C 1
H47C H 0.2294 -0.1888 0.4546 0.062 Uiso 0.196(18) 1 calc R . P C 2
H47D H 0.2060 -0.3020 0.4816 0.062 Uiso 0.196(18) 1 calc R . P C 2
C43 C 0.0486(5) -0.2348(13) 0.5979(4) 0.053(4) Uani 1 1 d . . . . .
H43A H 0.0791 -0.2873 0.5852 0.064 Uiso 1 1 calc R . . . .
H43B H 0.0642 -0.2217 0.6237 0.064 Uiso 1 1 calc R . . . .
C22 C 0.0697(5) -0.3407(13) 0.7301(4) 0.054(4) Uani 1 1 d . . . . .
H22A H 0.0713 -0.4357 0.7223 0.065 Uiso 1 1 calc R . . . .
H22B H 0.0751 -0.3378 0.7573 0.065 Uiso 1 1 calc R . . . .
C23 C 0.0087(5) -0.2813(12) 0.7176(4) 0.049(3) Uani 1 1 d . . . . .
H23A H 0.0021 -0.2898 0.6906 0.059 Uiso 1 1 calc R . . . .
H23B H -0.0239 -0.3309 0.7291 0.059 Uiso 1 1 calc R . . . .
C27 C 0.2559(5) -0.1606(13) 0.7614(3) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.2603 -0.0835 0.7785 0.055 Uiso 1 1 calc R . . . .
H27B H 0.2182 -0.2091 0.7664 0.055 Uiso 1 1 calc R . . . .
C40 C -0.0687(5) -0.0988(16) 0.5930(4) 0.066(4) Uani 1 1 d . . . . .
H40A H -0.1010 -0.0471 0.6042 0.080 Uiso 1 1 calc R . . . .
H40B H -0.0815 -0.1139 0.5667 0.080 Uiso 1 1 calc R . . . .
C17 C 0.5177(5) 0.2927(13) 0.6661(4) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.5551 0.2831 0.6523 0.061 Uiso 1 1 calc R . . . .
C11 C 0.3484(6) 0.5235(12) 0.5303(3) 0.050(3) Uani 1 1 d . . . . .
H11 H 0.3636 0.4962 0.5062 0.060 Uiso 1 1 calc R . . . .
C53 C 0.0838(6) 0.4084(13) 0.5179(4) 0.057(4) Uani 1 1 d . . . . .
H53A H 0.0653 0.4985 0.5148 0.069 Uiso 1 1 calc R . . . .
H53B H 0.1119 0.3955 0.4981 0.069 Uiso 1 1 calc R . . . .
C34 C 0.1706(5) 0.2925(12) 0.7846(3) 0.040(3) Uani 1 1 d . . . . .
H34A H 0.1272 0.3109 0.7781 0.048 Uiso 1 1 calc R . . . .
H34B H 0.1770 0.2952 0.8118 0.048 Uiso 1 1 calc R . . . .
C44 C 0.1537(5) -0.1088(15) 0.5454(3) 0.054(4) Uani 1 1 d . . . . .
H44 H 0.1695 -0.1881 0.5598 0.065 Uiso 0.804(18) 1 calc R . P C 1
H44A H 0.1620 -0.0267 0.5307 0.065 Uiso 0.196(18) 1 calc R . P C 2
C7 C 0.4757(9) 0.1215(19) 0.5289(6) 0.027(3) Uani 0.63(2) 1 d . . P B 1
H7 H 0.4962 0.1984 0.5172 0.033 Uiso 0.63(2) 1 calc R . P B 1
C49 C 0.1161(6) -0.1699(16) 0.5125(3) 0.062(4) Uani 1 1 d . . . . .
H49A H 0.1004 -0.0974 0.4960 0.074 Uiso 0.804(18) 1 calc R . P C 1
H49B H 0.0810 -0.2190 0.5215 0.074 Uiso 0.804(18) 1 calc R . P C 1
H49C H 0.0772 -0.1214 0.5084 0.074 Uiso 0.196(18) 1 calc R . P C 2
H49D H 0.1073 -0.2654 0.5174 0.074 Uiso 0.196(18) 1 calc R . P C 2
C3 C 0.4232(7) 0.060(2) 0.5146(6) 0.027(3) Uani 0.63(2) 1 d . . P B 1
C25 C 0.0574(4) -0.0558(11) 0.7124(3) 0.039(3) Uani 1 1 d . . . . .
H25A H 0.0552 0.0388 0.7204 0.046 Uiso 1 1 calc R . . . .
H25B H 0.0518 -0.0575 0.6852 0.046 Uiso 1 1 calc R . . . .
C14 C 0.4052(7) 0.4880(14) 0.7162(4) 0.071(5) Uani 1 1 d . . . . .
H14A H 0.4251 0.5149 0.7399 0.106 Uiso 1 1 calc GR . . . .
H14B H 0.3658 0.4473 0.7203 0.106 Uiso 1 1 calc GR . . . .
H14C H 0.3992 0.5671 0.7004 0.106 Uiso 1 1 calc GR . . . .
C63 C 0.4153(5) 0.1988(11) 0.3266(4) 0.042(3) Uani 1 1 d . . . . .
H63 H 0.4194 0.2372 0.3520 0.051 Uiso 1 1 calc R . . . .
C45 C 0.2083(6) -0.0441(14) 0.5325(3) 0.031(4) Uani 0.804(18) 1 d . . P C 1
H45A H 0.2335 -0.0106 0.5541 0.038 Uiso 0.804(18) 1 calc R . P C 1
H45B H 0.1960 0.0341 0.5170 0.038 Uiso 0.804(18) 1 calc R . P C 1
C8 C 0.3549(6) 0.7046(11) 0.6199(4) 0.054(4) Uani 1 1 d . . . . .
H8A H 0.3291 0.6714 0.6388 0.081 Uiso 1 1 calc GR . . . .
H8B H 0.3460 0.7995 0.6151 0.081 Uiso 1 1 calc GR . . . .
H8C H 0.3976 0.6946 0.6285 0.081 Uiso 1 1 calc GR . . . .
C29 C 0.3686(5) -0.1802(11) 0.7598(3) 0.042(3) Uani 1 1 d . . . . .
H29A H 0.3760 -0.1076 0.7781 0.051 Uiso 1 1 calc R . . . .
H29B H 0.4032 -0.2435 0.7625 0.051 Uiso 1 1 calc R . . . .
O3 O 0.4691(9) 0.3877(16) 0.4591(5) 0.103(6) Uani 0.726(10) 1 d . . P A 1
C48 C 0.1556(6) -0.2677(16) 0.4910(4) 0.043(4) Uani 0.804(18) 1 d . . P C 1
H48A H 0.1687 -0.3433 0.5073 0.052 Uiso 0.804(18) 1 calc R . P C 1
H48B H 0.1307 -0.3050 0.4699 0.052 Uiso 0.804(18) 1 calc R . P C 1
C65 C 0.9431(7) 0.2923(15) 0.6455(4) 0.062(4) Uani 1 1 d . . . . .
H65 H 0.9862 0.2625 0.6447 0.075 Uiso 1 1 calc R . . . .
C6 C 0.5009(8) 0.046(2) 0.5589(5) 0.027(3) Uani 0.63(2) 1 d . . P B 1
H6 H 0.5413 0.0621 0.5722 0.033 Uiso 0.63(2) 1 calc R . P B 1
C64 C 0.2498(7) 0.3062(12) 0.4247(3) 0.053(3) Uani 1 1 d . . . . .
H64 H 0.2951 0.3089 0.4280 0.063 Uiso 1 1 calc R . . . .
C42 C -0.0107(7) -0.3137(15) 0.5971(4) 0.075(5) Uani 1 1 d . . . . .
H42A H -0.0228 -0.3396 0.5714 0.090 Uiso 1 1 calc R . . . .
H42B H -0.0043 -0.3970 0.6117 0.090 Uiso 1 1 calc R . . . .
C2 C 0.3848(9) 0.099(2) 0.4823(5) 0.052(6) Uani 0.63(2) 1 d . . P B 1
H2A H 0.3936 0.1918 0.4757 0.078 Uiso 0.63(2) 1 calc GR . P B 1
H2B H 0.3421 0.0910 0.4877 0.078 Uiso 0.63(2) 1 calc GR . P B 1
H2C H 0.3929 0.0395 0.4617 0.078 Uiso 0.63(2) 1 calc GR . P B 1
C24 C 0.0067(5) -0.1350(12) 0.7284(4) 0.055(4) Uani 1 1 d . . . . .
H24A H 0.0104 -0.1275 0.7555 0.065 Uiso 1 1 calc R . . . .
H24B H -0.0328 -0.0963 0.7195 0.065 Uiso 1 1 calc R . . . .
C41 C -0.0605(7) -0.233(2) 0.6124(5) 0.090(6) Uani 1 1 d . . . . .
H41A H -0.0509 -0.2180 0.6390 0.108 Uiso 1 1 calc R . . . .
H41B H -0.0989 -0.2846 0.6096 0.108 Uiso 1 1 calc R . . . .
C52 C 0.0345(5) 0.3029(12) 0.5144(4) 0.050(3) Uani 1 1 d . . . . .
H52A H 0.0148 0.3056 0.4892 0.060 Uiso 1 1 calc R . . . .
H52B H 0.0033 0.3235 0.5318 0.060 Uiso 1 1 calc R . . . .
O1 O 0.3901(7) 0.2688(14) 0.4189(5) 0.094(5) Uani 0.726(10) 1 d . U P A 1
C61 C 0.3554(12) 0.540(2) 0.3814(7) 0.092(4) Uani 0.726(10) 1 d D . P A 1
H61 H 0.3536 0.4697 0.3637 0.111 Uiso 0.726(10) 1 calc R . P A 1
C60 C 0.3920(11) 0.525(2) 0.4137(7) 0.092(4) Uani 0.726(10) 1 d D . P A 1
C58 C 0.3610(11) 0.739(2) 0.4325(7) 0.092(4) Uani 0.726(10) 1 d D . P A 1
H58 H 0.3619 0.8076 0.4507 0.111 Uiso 0.726(10) 1 calc R . P A 1
C62 C 0.3227(12) 0.6508(19) 0.3749(7) 0.092(4) Uani 0.726(10) 1 d D . P A 1
H62 H 0.2973 0.6560 0.3528 0.111 Uiso 0.726(10) 1 calc R . P A 1
C59 C 0.3951(11) 0.625(2) 0.4395(7) 0.092(4) Uani 0.726(10) 1 d D . P A 1
H59 H 0.4202 0.6162 0.4615 0.111 Uiso 0.726(10) 1 calc R . P A 1
C57 C 0.3243(12) 0.759(2) 0.3990(7) 0.092(4) Uani 0.726(10) 1 d D . P A 1
C56 C 0.2864(11) 0.880(2) 0.3929(7) 0.092(4) Uani 0.726(10) 1 d D . P A 1
H56A H 0.3080 0.9462 0.3788 0.138 Uiso 0.726(10) 1 calc GR . P A 1
H56B H 0.2775 0.9186 0.4167 0.138 Uiso 0.726(10) 1 calc GR . P A 1
H56C H 0.2483 0.8555 0.3792 0.138 Uiso 0.726(10) 1 calc GR . P A 1
S5A S 0.3989(5) 0.4204(10) 0.4058(3) 0.026(3) Uani 0.274(10) 1 d D . P A 2
O1A O 0.3603(12) 0.305(3) 0.3945(7) 0.028(7) Uiso 0.274(10) 1 d . . P A 2
O2A O 0.4512(16) 0.425(4) 0.3835(9) 0.046(10) Uiso 0.274(10) 1 d . . P A 2
O3A O 0.4109(14) 0.427(3) 0.4462(8) 0.044(8) Uiso 0.274(10) 1 d . . P A 2
C60A C 0.3552(17) 0.569(3) 0.3959(9) 0.038(5) Uiso 0.274(10) 1 d D . P A 2
C61A C 0.3088(16) 0.571(3) 0.3682(9) 0.038(5) Uiso 0.274(10) 1 d D . P A 2
H61A H 0.2999 0.4916 0.3542 0.045 Uiso 0.274(10) 1 calc R . P A 2
C59A C 0.3703(17) 0.680(3) 0.4168(11) 0.038(5) Uiso 0.274(10) 1 d D . P A 2
H59A H 0.4039 0.6778 0.4345 0.045 Uiso 0.274(10) 1 calc R . P A 2
C58A C 0.3360(16) 0.795(4) 0.4119(10) 0.038(5) Uiso 0.274(10) 1 d D . P A 2
H58A H 0.3412 0.8694 0.4282 0.045 Uiso 0.274(10) 1 calc R . P A 2
C62A C 0.2766(18) 0.682(3) 0.3610(10) 0.038(5) Uiso 0.274(10) 1 d D . P A 2
H62A H 0.2440 0.6825 0.3427 0.045 Uiso 0.274(10) 1 calc R . P A 2
C57A C 0.2920(16) 0.797(3) 0.3811(9) 0.038(5) Uiso 0.274(10) 1 d D . P A 2
C56A C 0.2538(17) 0.915(3) 0.3716(12) 0.038(5) Uiso 0.274(10) 1 d D . P A 2
H56D H 0.2761 0.9973 0.3787 0.057 Uiso 0.274(10) 1 calc GR . P A 2
H56E H 0.2166 0.9107 0.3848 0.057 Uiso 0.274(10) 1 calc GR . P A 2
H56F H 0.2433 0.9162 0.3451 0.057 Uiso 0.274(10) 1 calc GR . P A 2
C2A C 0.4964(14) -0.121(3) 0.5836(8) 0.035(5) Uiso 0.37(2) 1 d . . P B 2
H2AA H 0.5190 -0.1901 0.5713 0.053 Uiso 0.37(2) 1 calc GR . P B 2
H2AB H 0.4626 -0.1617 0.5956 0.053 Uiso 0.37(2) 1 calc GR . P B 2
H2AC H 0.5234 -0.0755 0.6021 0.053 Uiso 0.37(2) 1 calc GR . P B 2
C3A C 0.4732(18) -0.024(4) 0.5569(10) 0.035(5) Uiso 0.37(2) 1 d . . P B 2
C7A C 0.406(2) -0.047(7) 0.5359(18) 0.035(5) Uiso 0.37(2) 1 d . . P B 2
H7A H 0.3795 -0.1273 0.5364 0.042 Uiso 0.37(2) 1 calc R . P B 2
C6A C 0.4040(15) 0.056(4) 0.5120(12) 0.035(5) Uiso 0.37(2) 1 d . . P B 2
H6A H 0.3686 0.0708 0.4940 0.042 Uiso 0.37(2) 1 calc R . P B 2
C5A C 0.4542(16) 0.147(4) 0.5160(9) 0.035(5) Uiso 0.37(2) 1 d . . P B 2
H5A H 0.4604 0.2281 0.5006 0.042 Uiso 0.37(2) 1 calc R . P B 2
C4A C 0.4954(17) 0.096(4) 0.5438(10) 0.035(5) Uiso 0.37(2) 1 d . . P B 2
H4A H 0.5364 0.1340 0.5507 0.042 Uiso 0.37(2) 1 calc R . P B 2
C45A C 0.2128(19) -0.140(5) 0.5482(12) 0.013(12) Uiso 0.196(18) 1 d . . P C 2
H45C H 0.2173 -0.2302 0.5594 0.016 Uiso 0.196(18) 1 calc R . P C 2
H45D H 0.2339 -0.0755 0.5653 0.016 Uiso 0.196(18) 1 calc R . P C 2
C48A C 0.158(2) -0.156(5) 0.4745(12) 0.018(13) Uiso 0.196(18) 1 d . . P C 2
H48C H 0.1352 -0.2003 0.4535 0.021 Uiso 0.196(18) 1 calc R . P C 2
H48D H 0.1613 -0.0597 0.4683 0.021 Uiso 0.196(18) 1 calc R . 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
Pt1 W2 2.9273(6) . ?
Pt1 W1 2.9524(6) . ?
Pt1 W3 2.9545(6) . ?
Pt1 S3 2.399(2) . ?
Pt1 S1 2.416(2) . ?
Pt1 S2 2.396(3) . ?
Pt1 C1 1.874(10) . ?
W2 W1 2.8053(6) . ?
W2 W3 2.8095(6) . ?
W2 S3 2.332(2) . ?
W2 S4 2.317(3) . ?
W2 S2 2.322(3) . ?
W2 C13 2.342(9) . ?
W2 C12 2.320(11) . ?
W2 C9 2.356(11) . ?
W2 C10 2.329(11) . ?
W2 C11 2.300(10) . ?
W1 S1 2.330(3) . ?
W1 S4 2.314(3) . ?
W1 S2 2.327(3) . ?
W1 C4 2.35(3) . ?
W1 C7 2.292(17) . ?
W1 C3 2.34(2) . ?
W1 C6 2.358(16) . ?
W1 C3A 2.30(3) . ?
W1 C7A 2.33(7) . ?
W1 C6A 2.40(4) . ?
W1 C5A 2.39(3) . ?
W1 C4A 2.32(3) . ?
W3 S3 2.333(2) . ?
W3 S1 2.329(3) . ?
W3 S4 2.316(3) . ?
W3 C15 2.401(10) . ?
W3 C16 2.319(10) . ?
W3 C19 2.360(10) . ?
W3 C18 2.345(11) . ?
W3 C17 2.305(11) . ?
Ru1 P2 2.423(3) . ?
Ru1 Cl1 2.372(3) . ?
Ru1 P1 2.417(3) . ?
Ru1 Cl2 2.385(3) . ?
Ru1 C1 1.699(10) . ?
P2 C50 1.832(11) . ?
P2 C38 1.859(10) . ?
P2 C44 1.825(12) . ?
P1 C32 1.849(11) . ?
P1 C26 1.838(10) . ?
P1 C20 1.859(10) . ?
Cl3 C63 1.769(11) . ?
Cl4 C63 1.756(12) . ?
Cl5 C63 1.726(12) . ?
Cl6 C64 1.750(13) . ?
Cl8 C64 1.729(13) . ?
S5 O2 1.416(12) . ?
S5 O3 1.52(2) . ?
S5 O1 1.435(14) . ?
S5 C60 1.80(2) . ?
Cl7 C64 1.705(12) . ?
Cl10 C65 1.703(14) . ?
Cl11 C65 1.720(15) . ?
Cl9 C65 1.799(15) . ?
C15 C16 1.399(16) . ?
C15 C19 1.428(15) . ?
C15 C14 1.468(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.525(14) . ?
C31 C26 1.526(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C50 1.527(14) . ?
C55 C54 1.514(15) . ?
C32 H32 1.0000 . ?
C32 C37 1.524(14) . ?
C32 C33 1.525(14) . ?
C13 H13 1.0000 . ?
C13 C12 1.396(16) . ?
C13 C9 1.437(15) . ?
C12 H12 1.0000 . ?
C12 C11 1.377(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.520(15) . ?
C50 H50 1.0000 . ?
C50 C51 1.534(15) . ?
C38 H38 1.0000 . ?
C38 C39 1.515(16) . ?
C38 C43 1.537(16) . ?
C9 C10 1.419(16) . ?
C9 C8 1.477(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.509(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.519(16) . ?
C35 C34 1.520(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.536(15) . ?
C21 C22 1.539(15) . ?
C26 H26 1.0000 . ?
C26 C27 1.546(14) . ?
C16 H16 1.0000 . ?
C16 C17 1.424(17) . ?
C10 H10 1.0000 . ?
C10 C11 1.400(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.528(15) . ?
C5 H5 0.9500 . ?
C5 C4 1.32(3) . ?
C5 C6 1.43(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.525(15) . ?
C19 H19 1.0000 . ?
C19 C18 1.387(16) . ?
C20 H20 1.0000 . ?
C20 C25 1.518(14) . ?
C4 H4 1.0000 . ?
C4 C3 1.45(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C46 C47 1.540(16) . ?
C46 C45 1.549(17) . ?
C46 C45A 1.62(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.531(16) . ?
C18 H18 1.0000 . ?
C18 C17 1.386(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.522(15) . ?
C28 C29 1.530(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.531(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.449(18) . ?
C47 C48A 1.22(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.527(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.515(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.511(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.52(2) . ?
C17 H17 1.0000 . ?
C11 H11 1.0000 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.514(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C44 H44 1.0000 . ?
C44 H44A 1.0000 . ?
C44 C49 1.537(15) . ?
C44 C45 1.470(17) . ?
C44 C45A 1.34(4) . ?
C7 H7 1.0000 . ?
C7 C3 1.38(3) . ?
C7 C6 1.41(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C48 1.555(18) . ?
C49 C48A 1.72(5) . ?
C3 C2 1.46(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.517(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C63 H63 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C65 H65 1.0000 . ?
C6 H6 1.0000 . ?
C64 H64 1.0000 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.50(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C61 H61 0.9500 . ?
C61 C60 1.39(3) . ?
C61 C62 1.33(3) . ?
C60 C59 1.37(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.38(3) . ?
C58 C57 1.44(3) . ?
C62 H62 0.9500 . ?
C62 C57 1.39(2) . ?
C59 H59 0.9500 . ?
C57 C56 1.47(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
S5A O1A 1.47(3) . ?
S5A O2A 1.46(4) . ?
S5A O3A 1.48(3) . ?
S5A C60A 1.80(2) . ?
C60A C61A 1.39(3) . ?
C60A C59A 1.37(2) . ?
C61A H61A 0.9500 . ?
C61A C62A 1.33(3) . ?
C59A H59A 0.9500 . ?
C59A C58A 1.38(3) . ?
C58A H58A 0.9500 . ?
C58A C57A 1.44(3) . ?
C62A H62A 0.9500 . ?
C62A C57A 1.39(2) . ?
C57A C56A 1.47(3) . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A C3A 1.44(4) . ?
C3A C7A 1.63(7) . ?
C3A C4A 1.39(5) . ?
C7A H7A 1.0000 . ?
C7A C6A 1.34(7) . ?
C6A H6A 1.0000 . ?
C6A C5A 1.43(5) . ?
C5A H5A 1.0000 . ?
C5A C4A 1.41(4) . ?
C4A H4A 1.0000 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?

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
W2 Pt1 W1 56.993(14) . . ?
W2 Pt1 W3 57.064(14) . . ?
W1 Pt1 W3 56.607(14) . . ?
S3 Pt1 W2 50.76(6) . . ?
S3 Pt1 W1 95.15(6) . . ?
S3 Pt1 W3 50.38(6) . . ?
S3 Pt1 S1 99.11(9) . . ?
S1 Pt1 W2 95.19(6) . . ?
S1 Pt1 W1 50.23(6) . . ?
S1 Pt1 W3 50.17(6) . . ?
S2 Pt1 W2 50.53(7) . . ?
S2 Pt1 W1 50.26(6) . . ?
S2 Pt1 W3 95.00(6) . . ?
S2 Pt1 S3 100.09(9) . . ?
S2 Pt1 S1 99.09(9) . . ?
C1 Pt1 W2 144.1(3) . . ?
C1 Pt1 W1 146.9(3) . . ?
C1 Pt1 W3 148.8(3) . . ?
C1 Pt1 S3 117.9(3) . . ?
C1 Pt1 S1 120.7(3) . . ?
C1 Pt1 S2 116.2(3) . . ?
W1 W2 Pt1 61.954(15) . . ?
W1 W2 W3 59.841(15) . . ?
W3 W2 Pt1 61.955(14) . . ?
S3 W2 Pt1 52.81(6) . . ?
S3 W2 W1 100.71(6) . . ?
S3 W2 W3 52.99(6) . . ?
S3 W2 C13 88.7(3) . . ?
S3 W2 C9 89.6(3) . . ?
S4 W2 Pt1 102.74(7) . . ?
S4 W2 W1 52.67(7) . . ?
S4 W2 W3 52.65(7) . . ?
S4 W2 S3 103.60(9) . . ?
S4 W2 S2 103.59(9) . . ?
S4 W2 C13 140.6(3) . . ?
S4 W2 C12 133.2(3) . . ?
S4 W2 C9 106.1(3) . . ?
S4 W2 C10 83.7(3) . . ?
S2 W2 Pt1 52.80(6) . . ?
S2 W2 W1 52.95(7) . . ?
S2 W2 W3 100.69(7) . . ?
S2 W2 S3 104.32(9) . . ?
S2 W2 C13 109.5(3) . . ?
S2 W2 C9 143.0(3) . . ?
S2 W2 C10 130.5(3) . . ?
C13 W2 Pt1 114.1(3) . . ?
C13 W2 W1 161.5(3) . . ?
C13 W2 W3 136.4(3) . . ?
C13 W2 C9 35.6(4) . . ?
C12 W2 Pt1 117.7(3) . . ?
C12 W2 W1 128.6(3) . . ?
C12 W2 W3 171.1(3) . . ?
C12 W2 S3 119.0(3) . . ?
C12 W2 S2 84.7(3) . . ?
C12 W2 C13 34.8(4) . . ?
C12 W2 C9 58.9(4) . . ?
C12 W2 C10 58.6(4) . . ?
C9 W2 Pt1 137.1(3) . . ?
C9 W2 W1 157.9(3) . . ?
C9 W2 W3 114.7(3) . . ?
C10 W2 Pt1 172.1(3) . . ?
C10 W2 W1 125.9(3) . . ?
C10 W2 W3 120.5(3) . . ?
C10 W2 S3 121.7(3) . . ?
C10 W2 C13 58.5(4) . . ?
C10 W2 C9 35.2(4) . . ?
C11 W2 Pt1 145.4(4) . . ?
C11 W2 W1 114.0(3) . . ?
C11 W2 W3 149.5(4) . . ?
C11 W2 S3 145.3(3) . . ?
C11 W2 S4 98.6(4) . . ?
C11 W2 S2 95.8(4) . . ?
C11 W2 C13 57.8(4) . . ?
C11 W2 C12 34.7(4) . . ?
C11 W2 C9 58.5(4) . . ?
C11 W2 C10 35.2(4) . . ?
S1 W1 C4 100.0(9) . . ?
S1 W1 C3 135.8(6) . . ?
S1 W1 C6 100.9(5) . . ?
S1 W1 C6A 134.2(10) . . ?
S1 W1 C5A 151.1(9) . . ?
S4 W1 S1 104.00(9) . . ?
S4 W1 S2 103.54(10) . . ?
S4 W1 C4 142.3(8) . . ?
S4 W1 C3 113.9(5) . . ?
S4 W1 C6 91.0(5) . . ?
S4 W1 C7A 145.1(15) . . ?
S4 W1 C6A 119.8(10) . . ?
S4 W1 C5A 87.3(9) . . ?
S4 W1 C4A 84.1(9) . . ?
S2 W1 S1 103.69(9) . . ?
S2 W1 C4 98.4(6) . . ?
S2 W1 C3 89.1(4) . . ?
S2 W1 C6 147.2(5) . . ?
S2 W1 C7A 92.5(11) . . ?
S2 W1 C6A 79.6(8) . . ?
S2 W1 C5A 99.2(9) . . ?
C4 W1 C6 55.8(8) . . ?
C7 W1 S1 135.9(6) . . ?
C7 W1 S4 85.5(5) . . ?
C7 W1 S2 115.9(6) . . ?
C7 W1 C4 57.2(9) . . ?
C7 W1 C3 34.7(6) . . ?
C7 W1 C6 35.2(6) . . ?
C3 W1 C4 35.9(10) . . ?
C3 W1 C6 58.1(6) . . ?
C3A W1 S1 93.1(8) . . ?
C3A W1 S4 114.0(11) . . ?
C3A W1 S2 133.5(11) . . ?
C3A W1 C7A 41.3(16) . . ?
C3A W1 C6A 58.7(13) . . ?
C3A W1 C5A 58.1(11) . . ?
C3A W1 C4A 34.9(12) . . ?
C7A W1 S1 101.9(16) . . ?
C7A W1 C6A 32.9(17) . . ?
C7A W1 C5A 59.3(18) . . ?
C5A W1 C6A 34.8(12) . . ?
C4A W1 S1 118.9(10) . . ?
C4A W1 S2 133.6(10) . . ?
C4A W1 C7A 62.9(17) . . ?
C4A W1 C6A 58.2(12) . . ?
C4A W1 C5A 34.8(10) . . ?
W2 W3 Pt1 60.981(14) . . ?
W1 W3 Pt1 61.659(14) . . ?
W1 W3 W2 60.005(16) . . ?
S3 W3 Pt1 52.37(6) . . ?
S3 W3 W2 52.96(6) . . ?
S3 W3 W1 100.82(6) . . ?
S3 W3 C15 85.8(3) . . ?
S3 W3 C19 101.0(3) . . ?
S3 W3 C18 135.2(3) . . ?
S1 W3 Pt1 52.82(6) . . ?
S1 W3 W2 100.43(7) . . ?
S1 W3 W1 53.06(7) . . ?
S1 W3 S3 103.62(9) . . ?
S1 W3 C15 130.1(3) . . ?
S1 W3 C19 95.7(3) . . ?
S1 W3 C18 85.2(3) . . ?
S4 W3 Pt1 101.96(7) . . ?
S4 W3 W2 52.69(7) . . ?
S4 W3 W1 52.75(7) . . ?
S4 W3 S3 103.60(9) . . ?
S4 W3 S1 103.98(9) . . ?
S4 W3 C15 121.5(3) . . ?
S4 W3 C16 89.6(3) . . ?
S4 W3 C19 143.6(3) . . ?
S4 W3 C18 116.9(3) . . ?
C15 W3 Pt1 126.4(3) . . ?
C15 W3 W2 122.4(3) . . ?
C15 W3 W1 172.0(3) . . ?
C16 W3 Pt1 157.7(3) . . ?
C16 W3 W2 115.0(3) . . ?
C16 W3 W1 137.9(3) . . ?
C16 W3 S3 106.6(3) . . ?
C16 W3 S1 142.8(3) . . ?
C16 W3 C15 34.4(4) . . ?
C16 W3 C19 57.7(4) . . ?
C16 W3 C18 58.0(4) . . ?
C19 W3 Pt1 114.3(3) . . ?
C19 W3 W2 151.9(3) . . ?
C19 W3 W1 145.5(3) . . ?
C19 W3 C15 34.9(4) . . ?
C18 W3 Pt1 129.0(3) . . ?
C18 W3 W2 169.0(3) . . ?
C18 W3 W1 118.3(3) . . ?
C18 W3 C15 57.6(4) . . ?
C18 W3 C19 34.3(4) . . ?
C17 W3 Pt1 161.5(3) . . ?
C17 W3 W2 134.5(4) . . ?
C17 W3 W1 114.0(3) . . ?
C17 W3 S3 141.9(3) . . ?
C17 W3 S1 109.4(3) . . ?
C17 W3 S4 86.6(4) . . ?
C17 W3 C15 58.4(4) . . ?
C17 W3 C16 35.9(4) . . ?
C17 W3 C19 57.9(4) . . ?
C17 W3 C18 34.7(4) . . ?
Cl1 Ru1 P2 91.16(10) . . ?
Cl1 Ru1 P1 88.94(9) . . ?
Cl1 Ru1 Cl2 161.23(9) . . ?
P1 Ru1 P2 163.49(9) . . ?
Cl2 Ru1 P2 86.55(9) . . ?
Cl2 Ru1 P1 88.05(9) . . ?
C1 Ru1 P2 97.6(3) . . ?
C1 Ru1 Cl1 96.7(3) . . ?
C1 Ru1 P1 98.8(3) . . ?
C1 Ru1 Cl2 102.0(3) . . ?
C50 P2 Ru1 112.9(4) . . ?
C50 P2 C38 103.6(5) . . ?
C38 P2 Ru1 109.7(3) . . ?
C44 P2 Ru1 115.3(4) . . ?
C44 P2 C50 111.9(6) . . ?
C44 P2 C38 102.2(6) . . ?
W2 S3 Pt1 76.43(7) . . ?
W2 S3 W3 74.05(7) . . ?
W3 S3 Pt1 77.25(7) . . ?
W1 S1 Pt1 76.92(8) . . ?
W3 S1 Pt1 77.01(8) . . ?
W3 S1 W1 73.91(8) . . ?
C32 P1 Ru1 112.9(3) . . ?
C32 P1 C20 104.5(5) . . ?
C26 P1 Ru1 115.2(3) . . ?
C26 P1 C32 110.8(5) . . ?
C26 P1 C20 105.1(5) . . ?
C20 P1 Ru1 107.4(4) . . ?
W1 S4 W2 74.56(8) . . ?
W1 S4 W3 74.44(8) . . ?
W3 S4 W2 74.66(8) . . ?
W2 S2 Pt1 76.67(8) . . ?
W2 S2 W1 74.23(8) . . ?
W1 S2 Pt1 77.37(8) . . ?
O2 S5 O3 111.6(9) . . ?
O2 S5 O1 111.3(9) . . ?
O2 S5 C60 105.9(9) . . ?
O3 S5 C60 107.2(11) . . ?
O1 S5 O3 115.9(10) . . ?
O1 S5 C60 104.1(10) . . ?
Ru1 C1 Pt1 178.8(6) . . ?
C16 C15 W3 69.6(6) . . ?
C16 C15 C19 106.0(10) . . ?
C16 C15 C14 128.0(11) . . ?
C19 C15 W3 71.0(6) . . ?
C19 C15 C14 125.9(12) . . ?
C14 C15 W3 126.9(8) . . ?
H31A C31 H31B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C26 110.7(9) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 C50 110.8(9) . . ?
P1 C32 H32 103.7 . . ?
C37 C32 P1 114.6(7) . . ?
C37 C32 H32 103.7 . . ?
C37 C32 C33 110.3(9) . . ?
C33 C32 P1 118.8(8) . . ?
C33 C32 H32 103.7 . . ?
W2 C13 H13 125.7 . . ?
C12 C13 W2 71.7(6) . . ?
C12 C13 H13 125.7 . . ?
C12 C13 C9 108.4(11) . . ?
C9 C13 W2 72.7(6) . . ?
C9 C13 H13 125.7 . . ?
W2 C12 H12 125.8 . . ?
C13 C12 W2 73.4(6) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 W2 71.8(7) . . ?
C11 C12 C13 107.9(12) . . ?
C11 C12 H12 125.8 . . ?
C32 C37 H37A 109.2 . . ?
C32 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C36 C37 C32 112.2(9) . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
P2 C50 H50 104.4 . . ?
C55 C50 P2 115.6(7) . . ?
C55 C50 H50 104.4 . . ?
C55 C50 C51 109.9(9) . . ?
C51 C50 P2 116.6(8) . . ?
C51 C50 H50 104.4 . . ?
P2 C38 H38 106.7 . . ?
C39 C38 P2 115.2(8) . . ?
C39 C38 H38 106.7 . . ?
C39 C38 C43 110.7(10) . . ?
C43 C38 P2 110.4(7) . . ?
C43 C38 H38 106.7 . . ?
C13 C9 W2 71.7(6) . . ?
C13 C9 C8 124.3(11) . . ?
C10 C9 W2 71.3(6) . . ?
C10 C9 C13 106.2(10) . . ?
C10 C9 C8 129.5(11) . . ?
C8 C9 W2 123.9(8) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C29 C30 C31 112.3(9) . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C36 C35 C34 111.8(10) . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C20 C21 C22 111.1(9) . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
P1 C26 H26 106.0 . . ?
C31 C26 P1 112.5(7) . . ?
C31 C26 H26 106.0 . . ?
C31 C26 C27 108.6(9) . . ?
C27 C26 P1 116.8(7) . . ?
C27 C26 H26 106.0 . . ?
W3 C16 H16 125.2 . . ?
C15 C16 W3 76.0(6) . . ?
C15 C16 H16 125.2 . . ?
C15 C16 C17 109.0(10) . . ?
C17 C16 W3 71.5(6) . . ?
C17 C16 H16 125.2 . . ?
W2 C10 H10 126.0 . . ?
C9 C10 W2 73.4(6) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 W2 71.3(6) . . ?
C11 C10 C9 107.6(11) . . ?
C11 C10 H10 126.0 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C38 C39 C40 110.0(11) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
W1 C5 H5 126.0 . . ?
C4 C5 W1 69.8(16) . . ?
C4 C5 H5 126.8 . . ?
C4 C5 C6 106(2) . . ?
C6 C5 W1 69.0(9) . . ?
C6 C5 H5 126.8 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C32 C33 C34 110.3(9) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
W3 C19 H19 125.4 . . ?
C15 C19 W3 74.1(6) . . ?
C15 C19 H19 125.4 . . ?
C18 C19 W3 72.3(6) . . ?
C18 C19 C15 108.7(11) . . ?
C18 C19 H19 125.4 . . ?
P1 C20 H20 107.6 . . ?
C21 C20 P1 111.8(7) . . ?
C21 C20 H20 107.6 . . ?
C25 C20 P1 112.9(7) . . ?
C25 C20 C21 109.0(9) . . ?
C25 C20 H20 107.6 . . ?
W1 C4 H4 123.5 . . ?
C5 C4 W1 78.5(17) . . ?
C5 C4 H4 123.5 . . ?
C5 C4 C3 113(2) . . ?
C3 C4 W1 71.7(15) . . ?
C3 C4 H4 123.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 C37 110.5(9) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
H46A C46 H46B 107.9 . . ?
H46C C46 H46D 107.7 . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C47 C46 H46C 108.8 . . ?
C47 C46 H46D 108.8 . . ?
C47 C46 C45 111.8(10) . . ?
C47 C46 C45A 113.6(18) . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C45A C46 H46C 108.8 . . ?
C45A C46 H46D 108.8 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 C50 110.2(10) . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
W3 C18 H18 125.4 . . ?
C19 C18 W3 73.5(6) . . ?
C19 C18 H18 125.4 . . ?
C19 C18 C17 109.0(11) . . ?
C17 C18 W3 71.1(7) . . ?
C17 C18 H18 125.4 . . ?
H28A C28 H28B 108.1 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C29 110.2(9) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 C53 110.7(11) . . ?
H54A C54 H54B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
C46 C47 H47C 109.4 . . ?
C46 C47 H47D 109.4 . . ?
H47A C47 H47B 108.2 . . ?
H47C C47 H47D 108.0 . . ?
C48 C47 C46 109.4(10) . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
C48A C47 C46 111(2) . . ?
C48A C47 H47C 109.4 . . ?
C48A C47 H47D 109.4 . . ?
C38 C43 H43A 109.2 . . ?
C38 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C42 C43 C38 111.9(10) . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.3(10) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.9(11) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 C26 109.9(9) . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 C39 110.9(12) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
W3 C17 H17 126.1 . . ?
C16 C17 W3 72.6(6) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 W3 74.2(6) . . ?
C18 C17 C16 107.1(11) . . ?
C18 C17 H17 126.1 . . ?
W2 C11 H11 124.9 . . ?
C12 C11 W2 73.5(6) . . ?
C12 C11 C10 109.9(12) . . ?
C12 C11 H11 124.9 . . ?
C10 C11 W2 73.5(6) . . ?
C10 C11 H11 124.9 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C52 C53 C54 111.6(10) . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C35 C34 C33 112.1(9) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
P2 C44 H44 104.4 . . ?
P2 C44 H44A 91.1 . . ?
C49 C44 P2 118.1(8) . . ?
C49 C44 H44 104.4 . . ?
C49 C44 H44A 91.1 . . ?
C45 C44 P2 114.1(10) . . ?
C45 C44 H44 104.4 . . ?
C45 C44 C49 109.8(10) . . ?
C45A C44 P2 126(2) . . ?
C45A C44 H44A 91.1 . . ?
C45A C44 C49 116(2) . . ?
W1 C7 H7 124.7 . . ?
C3 C7 W1 74.7(11) . . ?
C3 C7 H7 124.7 . . ?
C3 C7 C6 109.8(18) . . ?
C6 C7 W1 75.0(9) . . ?
C6 C7 H7 124.7 . . ?
C44 C49 H49A 109.6 . . ?
C44 C49 H49B 109.6 . . ?
C44 C49 H49C 110.2 . . ?
C44 C49 H49D 110.2 . . ?
C44 C49 C48 110.3(10) . . ?
C44 C49 C48A 107.7(18) . . ?
H49A C49 H49B 108.1 . . ?
H49C C49 H49D 108.5 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
C48A C49 H49C 110.2 . . ?
C48A C49 H49D 110.2 . . ?
C4 C3 W1 72.5(15) . . ?
C4 C3 C2 127.9(19) . . ?
C7 C3 W1 70.7(11) . . ?
C7 C3 C4 103.8(19) . . ?
C7 C3 C2 128(2) . . ?
C2 C3 W1 122.7(13) . . ?
C20 C25 H25A 109.3 . . ?
C20 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C24 C25 C20 111.6(10) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl3 C63 H63 108.8 . . ?
Cl4 C63 Cl3 109.1(7) . . ?
Cl4 C63 H63 108.8 . . ?
Cl5 C63 Cl3 110.4(6) . . ?
Cl5 C63 Cl4 110.7(6) . . ?
Cl5 C63 H63 108.8 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 C46 112.6(11) . . ?
C44 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C30 C29 C28 111.3(9) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C47 C48 C49 113.0(12) . . ?
C47 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C49 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
Cl10 C65 Cl11 110.8(9) . . ?
Cl10 C65 Cl9 108.4(8) . . ?
Cl10 C65 H65 109.8 . . ?
Cl11 C65 Cl9 108.1(7) . . ?
Cl11 C65 H65 109.8 . . ?
Cl9 C65 H65 109.8 . . ?
W1 C6 H6 126.1 . . ?
C5 C6 W1 76.4(10) . . ?
C5 C6 H6 126.1 . . ?
C7 C6 W1 69.8(9) . . ?
C7 C6 C5 107.1(17) . . ?
C7 C6 H6 126.1 . . ?
Cl6 C64 H64 107.9 . . ?
Cl8 C64 Cl6 108.4(7) . . ?
Cl8 C64 H64 107.9 . . ?
Cl7 C64 Cl6 111.6(8) . . ?
Cl7 C64 Cl8 112.9(8) . . ?
Cl7 C64 H64 107.9 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C41 C42 C43 111.7(13) . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C23 C24 C25 111.5(10) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 C40 111.4(12) . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
C53 C52 C51 111.9(10) . . ?
C53 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C62 C61 C60 121(2) . . ?
C61 C60 S5 120.2(18) . . ?
C59 C60 S5 120(2) . . ?
C59 C60 C61 120(3) . . ?
C59 C58 H58 118.6 . . ?
C59 C58 C57 123(2) . . ?
C57 C58 H58 118.6 . . ?
C61 C62 H62 118.6 . . ?
C61 C62 C57 123(3) . . ?
C57 C62 H62 118.6 . . ?
C60 C59 C58 118(3) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C58 C57 C56 122(2) . . ?
C62 C57 C58 115(3) . . ?
C62 C57 C56 123(3) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1A S5A O3A 112.2(16) . . ?
O1A S5A C60A 107.1(16) . . ?
O2A S5A O1A 109.5(18) . . ?
O2A S5A O3A 117.2(19) . . ?
O2A S5A C60A 107(2) . . ?
O3A S5A C60A 102.7(17) . . ?
C61A C60A S5A 121(2) . . ?
C59A C60A S5A 116(2) . . ?
C59A C60A C61A 123(3) . . ?
C60A C61A H61A 119.8 . . ?
C62A C61A C60A 120(3) . . ?
C62A C61A H61A 119.8 . . ?
C60A C59A H59A 120.5 . . ?
C60A C59A C58A 119(3) . . ?
C58A C59A H59A 120.5 . . ?
C59A C58A H58A 121.5 . . ?
C59A C58A C57A 117(3) . . ?
C57A C58A H58A 121.5 . . ?
C61A C62A H62A 120.8 . . ?
C61A C62A C57A 118(3) . . ?
C57A C62A H62A 120.8 . . ?
C58A C57A C56A 123(3) . . ?
C62A C57A C58A 122(3) . . ?
C62A C57A C56A 115(3) . . ?
C57A C56A H56D 109.5 . . ?
C57A C56A H56E 109.5 . . ?
C57A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C3A C2A H2AC 109.5 . . ?
C2A C3A W1 120(2) . . ?
C2A C3A C7A 120(4) . . ?
C7A C3A W1 70(2) . . ?
C4A C3A W1 73.3(19) . . ?
C4A C3A C2A 134(4) . . ?
C4A C3A C7A 107(3) . . ?
W1 C7A H7A 128.6 . . ?
C3A C7A W1 69(3) . . ?
C3A C7A H7A 128.6 . . ?
C6A C7A W1 77(3) . . ?
C6A C7A C3A 101(4) . . ?
C6A C7A H7A 128.6 . . ?
W1 C6A H6A 122.6 . . ?
C7A C6A W1 71(3) . . ?
C7A C6A H6A 122.6 . . ?
C7A C6A C5A 115(4) . . ?
C5A C6A W1 72(2) . . ?
C5A C6A H6A 122.6 . . ?
W1 C5A H5A 126.1 . . ?
C6A C5A W1 73(2) . . ?
C6A C5A H5A 126.1 . . ?
C4A C5A W1 69.8(18) . . ?
C4A C5A C6A 108(3) . . ?
C4A C5A H5A 126.1 . . ?
W1 C4A H4A 125.1 . . ?
C3A C4A W1 71.8(19) . . ?
C3A C4A C5A 109(3) . . ?
C3A C4A H4A 125.1 . . ?
C5A C4A W1 75.4(19) . . ?
C5A C4A H4A 125.1 . . ?
C46 C45A H45C 108.3 . . ?
C46 C45A H45D 108.3 . . ?
C44 C45A C46 116(3) . . ?
C44 C45A H45C 108.3 . . ?
C44 C45A H45D 108.3 . . ?
H45C C45A H45D 107.4 . . ?
C47 C48A C49 116(3) . . ?
C47 C48A H48C 108.4 . . ?
C47 C48A H48D 108.4 . . ?
C49 C48A H48C 108.4 . . ?
C49 C48A H48D 108.4 . . ?
H48C C48A H48D 107.4 . . ?

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
W2 C13 C12 C11 -64.0(8) . . . . ?
W2 C13 C9 C10 63.4(7) . . . . ?
W2 C13 C9 C8 -119.0(11) . . . . ?
W2 C12 C11 C10 -65.0(8) . . . . ?
W2 C9 C10 C11 63.5(8) . . . . ?
W2 C10 C11 C12 65.0(8) . . . . ?
W1 C5 C4 C3 64.4(19) . . . . ?
W1 C5 C6 C7 -63.5(10) . . . . ?
W1 C4 C3 C7 64.2(12) . . . . ?
W1 C4 C3 C2 -118(2) . . . . ?
W1 C7 C3 C4 -65.5(15) . . . . ?
W1 C7 C3 C2 117(2) . . . . ?
W1 C7 C6 C5 68.0(10) . . . . ?
W1 C3A C7A C6A 70(3) . . . . ?
W1 C3A C4A C5A -67(2) . . . . ?
W1 C7A C6A C5A 59(3) . . . . ?
W1 C6A C5A C4A 62(2) . . . . ?
W1 C5A C4A C3A 64(2) . . . . ?
W3 C15 C16 C17 -64.4(8) . . . . ?
W3 C15 C19 C18 64.5(8) . . . . ?
W3 C16 C17 C18 -66.8(8) . . . . ?
W3 C19 C18 C17 62.6(8) . . . . ?
W3 C18 C17 C16 65.7(8) . . . . ?
Ru1 P2 C50 C55 52.0(9) . . . . ?
Ru1 P2 C50 C51 -176.5(7) . . . . ?
Ru1 P2 C38 C39 73.3(9) . . . . ?
Ru1 P2 C38 C43 -52.9(9) . . . . ?
Ru1 P2 C44 C49 153.8(10) . . . . ?
Ru1 P2 C44 C45 -74.9(11) . . . . ?
Ru1 P2 C44 C45A -22(3) . . . . ?
Ru1 P1 C32 C37 -52.2(8) . . . . ?
Ru1 P1 C32 C33 174.4(7) . . . . ?
Ru1 P1 C26 C31 72.2(8) . . . . ?
Ru1 P1 C26 C27 -161.2(7) . . . . ?
Ru1 P1 C20 C21 70.3(8) . . . . ?
Ru1 P1 C20 C25 -53.1(9) . . . . ?
P2 C50 C51 C52 168.5(8) . . . . ?
P2 C38 C39 C40 177.1(9) . . . . ?
P2 C38 C43 C42 -176.9(10) . . . . ?
P2 C44 C49 C48 -171.6(11) . . . . ?
P2 C44 C49 C48A 140.5(19) . . . . ?
P2 C44 C45 C46 169.9(9) . . . . ?
P2 C44 C45A C46 -142(2) . . . . ?
P1 C32 C37 C36 165.6(8) . . . . ?
P1 C32 C33 C34 -168.5(7) . . . . ?
P1 C26 C27 C28 170.7(8) . . . . ?
P1 C20 C25 C24 -178.9(8) . . . . ?
S5 C60 C59 C58 -179.2(14) . . . . ?
C15 C16 C17 W3 67.3(8) . . . . ?
C15 C16 C17 C18 0.5(13) . . . . ?
C15 C19 C18 W3 -65.7(7) . . . . ?
C15 C19 C18 C17 -3.1(13) . . . . ?
C31 C30 C29 C28 53.8(13) . . . . ?
C31 C26 C27 C28 -60.8(12) . . . . ?
C55 C50 C51 C52 -57.5(13) . . . . ?
C55 C54 C53 C52 54.9(15) . . . . ?
C32 P1 C26 C31 -57.6(8) . . . . ?
C32 P1 C26 C27 69.1(9) . . . . ?
C32 P1 C20 C21 -169.6(8) . . . . ?
C32 P1 C20 C25 67.0(9) . . . . ?
C32 C37 C36 C35 55.5(13) . . . . ?
C32 C33 C34 C35 -55.7(12) . . . . ?
C13 C12 C11 W2 65.1(7) . . . . ?
C13 C12 C11 C10 0.0(13) . . . . ?
C13 C9 C10 W2 -63.6(7) . . . . ?
C13 C9 C10 C11 -0.1(12) . . . . ?
C12 C13 C9 W2 -63.3(7) . . . . ?
C12 C13 C9 C10 0.1(12) . . . . ?
C12 C13 C9 C8 177.7(10) . . . . ?
C37 C32 C33 C34 56.2(12) . . . . ?
C50 P2 C38 C39 -47.4(10) . . . . ?
C50 P2 C38 C43 -173.7(8) . . . . ?
C50 P2 C44 C49 -75.4(13) . . . . ?
C50 P2 C44 C45 55.9(11) . . . . ?
C50 P2 C44 C45A 108(3) . . . . ?
C50 C55 C54 C53 -57.6(13) . . . . ?
C50 C51 C52 C53 55.4(14) . . . . ?
O2 S5 C60 C61 61.4(19) . . . . ?
O2 S5 C60 C59 -119.2(16) . . . . ?
C38 P2 C50 C55 170.6(8) . . . . ?
C38 P2 C50 C51 -57.9(9) . . . . ?
C38 P2 C44 C49 34.9(13) . . . . ?
C38 P2 C44 C45 166.2(9) . . . . ?
C38 P2 C44 C45A -141(3) . . . . ?
C38 C39 C40 C41 58.5(15) . . . . ?
C38 C43 C42 C41 -53.1(16) . . . . ?
C9 C13 C12 W2 63.9(7) . . . . ?
C9 C13 C12 C11 -0.1(12) . . . . ?
C9 C10 C11 W2 -65.0(8) . . . . ?
C9 C10 C11 C12 0.0(13) . . . . ?
C30 C31 C26 P1 -170.8(7) . . . . ?
C30 C31 C26 C27 58.2(11) . . . . ?
C21 C20 C25 C24 56.1(13) . . . . ?
C21 C22 C23 C24 -57.5(14) . . . . ?
C26 P1 C32 C37 78.8(9) . . . . ?
C26 P1 C32 C33 -54.6(9) . . . . ?
C26 P1 C20 C21 -52.9(9) . . . . ?
C26 P1 C20 C25 -176.3(8) . . . . ?
C26 C31 C30 C29 -55.8(12) . . . . ?
C16 C15 C19 W3 -61.2(7) . . . . ?
C16 C15 C19 C18 3.3(12) . . . . ?
C39 C38 C43 C42 54.4(14) . . . . ?
C39 C40 C41 C42 -57.4(17) . . . . ?
C5 C4 C3 W1 -69(2) . . . . ?
C5 C4 C3 C7 -4(3) . . . . ?
C5 C4 C3 C2 173(2) . . . . ?
C33 C32 C37 C36 -57.2(12) . . . . ?
C19 C15 C16 W3 62.1(7) . . . . ?
C19 C15 C16 C17 -2.3(12) . . . . ?
C19 C18 C17 W3 -64.1(8) . . . . ?
C19 C18 C17 C16 1.6(13) . . . . ?
C20 P1 C32 C37 -168.5(8) . . . . ?
C20 P1 C32 C33 58.1(9) . . . . ?
C20 P1 C26 C31 -169.9(8) . . . . ?
C20 P1 C26 C27 -43.3(10) . . . . ?
C20 C21 C22 C23 58.0(15) . . . . ?
C20 C25 C24 C23 -57.7(15) . . . . ?
C4 C5 C6 W1 60.1(17) . . . . ?
C4 C5 C6 C7 -3(2) . . . . ?
C36 C35 C34 C33 54.7(13) . . . . ?
C46 C47 C48 C49 56.4(16) . . . . ?
C46 C47 C48A C49 -58(4) . . . . ?
C54 C55 C50 P2 -166.1(8) . . . . ?
C54 C55 C50 C51 59.2(12) . . . . ?
C54 C53 C52 C51 -54.1(15) . . . . ?
C47 C46 C45 C44 54.8(15) . . . . ?
C47 C46 C45A C44 -42(4) . . . . ?
C43 C38 C39 C40 -56.8(13) . . . . ?
C43 C42 C41 C40 54.3(17) . . . . ?
C22 C21 C20 P1 177.9(9) . . . . ?
C22 C21 C20 C25 -56.5(13) . . . . ?
C22 C23 C24 C25 57.5(15) . . . . ?
C27 C28 C29 C30 -55.6(13) . . . . ?
C34 C35 C36 C37 -53.6(13) . . . . ?
C44 P2 C50 C55 -80.1(9) . . . . ?
C44 P2 C50 C51 51.4(10) . . . . ?
C44 P2 C38 C39 -163.8(9) . . . . ?
C44 P2 C38 C43 70.0(9) . . . . ?
C44 C49 C48 C47 -58.0(17) . . . . ?
C44 C49 C48A C47 55(4) . . . . ?
C49 C44 C45 C46 -54.9(16) . . . . ?
C49 C44 C45A C46 42(4) . . . . ?
C3 C7 C6 W1 -67.2(12) . . . . ?
C3 C7 C6 C5 0.8(18) . . . . ?
C14 C15 C16 W3 -121.5(11) . . . . ?
C14 C15 C16 C17 174.0(11) . . . . ?
C14 C15 C19 W3 122.4(11) . . . . ?
C14 C15 C19 C18 -173.2(11) . . . . ?
C45 C46 C47 C48 -54.0(15) . . . . ?
C45 C46 C47 C48A 6(3) . . . . ?
C45 C46 C45A C44 55(3) . . . . ?
C45 C44 C49 C48 55.2(17) . . . . ?
C45 C44 C49 C48A 7(2) . . . . ?
C45 C44 C45A C46 -52(2) . . . . ?
C8 C9 C10 W2 119.0(12) . . . . ?
C8 C9 C10 C11 -177.5(11) . . . . ?
C29 C28 C27 C26 59.4(13) . . . . ?
O3 S5 C60 C61 -179.4(17) . . . . ?
O3 S5 C60 C59 0.1(19) . . . . ?
C48 C47 C48A C49 42(2) . . . . ?
C48 C49 C48A C47 -47(3) . . . . ?
C6 C5 C4 W1 -59.5(13) . . . . ?
C6 C5 C4 C3 5(3) . . . . ?
C6 C7 C3 W1 67.4(11) . . . . ?
C6 C7 C3 C4 2(2) . . . . ?
C6 C7 C3 C2 -175.7(17) . . . . ?
O1 S5 C60 C61 -56.1(19) . . . . ?
O1 S5 C60 C59 123.4(18) . . . . ?
C61 C60 C59 C58 0(3) . . . . ?
C61 C62 C57 C58 -4(3) . . . . ?
C61 C62 C57 C56 -177.0(19) . . . . ?
C60 C61 C62 C57 2(3) . . . . ?
C62 C61 C60 S5 179.4(15) . . . . ?
C62 C61 C60 C59 0(3) . . . . ?
C59 C58 C57 C62 4(3) . . . . ?
C59 C58 C57 C56 177.4(18) . . . . ?
C57 C58 C59 C60 -2(3) . . . . ?
S5A C60A C61A C62A 180(3) . . . . ?
S5A C60A C59A C58A -176(3) . . . . ?
O1A S5A C60A C61A -26(4) . . . . ?
O1A S5A C60A C59A 154(3) . . . . ?
O2A S5A C60A C61A 91(4) . . . . ?
O2A S5A C60A C59A -89(4) . . . . ?
O3A S5A C60A C61A -145(3) . . . . ?
O3A S5A C60A C59A 35(4) . . . . ?
C60A C61A C62A C57A 2(6) . . . . ?
C60A C59A C58A C57A -9(6) . . . . ?
C61A C60A C59A C58A 4(7) . . . . ?
C61A C62A C57A C58A -8(6) . . . . ?
C61A C62A C57A C56A -180(4) . . . . ?
C59A C60A C61A C62A 0(6) . . . . ?
C59A C58A C57A C62A 11(6) . . . . ?
C59A C58A C57A C56A -178(4) . . . . ?
C2A C3A C7A W1 114(3) . . . . ?
C2A C3A C7A C6A -175(3) . . . . ?
C2A C3A C4A W1 -116(4) . . . . ?
C2A C3A C4A C5A 177(3) . . . . ?
C3A C7A C6A W1 -64(3) . . . . ?
C3A C7A C6A C5A -5(5) . . . . ?
C7A C3A C4A W1 63(3) . . . . ?
C7A C3A C4A C5A -4(4) . . . . ?
C7A C6A C5A W1 -58(4) . . . . ?
C7A C6A C5A C4A 4(5) . . . . ?
C6A C5A C4A W1 -63(2) . . . . ?
C6A C5A C4A C3A 1(4) . . . . ?
C4A C3A C7A W1 -65(3) . . . . ?
C4A C3A C7A C6A 6(5) . . . . ?
C45A C46 C47 C48 -9(2) . . . . ?
C45A C46 C47 C48A 51(3) . . . . ?
C45A C46 C45 C44 -47(2) . . . . ?
C45A C44 C49 C48 5(3) . . . . ?
C45A C44 C49 C48A -43(3) . . . . ?
C45A C44 C45 C46 53(3) . . . . ?
C48A C47 C48 C49 -47(3) . . . . ?
C48A C49 C48 C47 37(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sortextsort15093214-1
_database_code_depnum_ccdc_archive 'CCDC 1433240'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2015-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C43 H78 Cl2 Cu P2 Ru S3, C H Cl3, B F4, 1.5(C2 H5 O0.5)'
_chemical_formula_sum            'C47 H86.50 B Cl5 Cu F4 O0.75 P2 Ru S3'
_chemical_formula_weight         1250.45
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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'
S S 0.1246 0.1234 '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                   9.636(3)
_cell_length_b                   17.256(5)
_cell_length_c                   18.491(7)
_cell_angle_alpha                91.100(14)
_cell_angle_beta                 97.986(16)
_cell_angle_gamma                99.976(12)
_cell_volume                     2995.8(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    0
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      0.000
_cell_measurement_theta_min      0.000
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0545 before and 0.0429 after correction. The Ratio of minimum to maximum transmission is 0.9455. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1303
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.206
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42665
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11571
_reflns_number_total             14016
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.372
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         14016
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.029
_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)+(0.0887P)²+8.5581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1593
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.01
Uanis(C142) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C108) = Uanis(C109) = Uanis(C110) = Uanis(C111) = Uanis(C112) =
Uanis(C113)
Uanis(C50) = Uanis(C49) = Uanis(O2)
3. Others
 Sof(C108)=Sof(H108)=Sof(C109)=Sof(H10C)=Sof(H10D)=Sof(C110)=Sof(H11C)=
 Sof(H11D)=Sof(C111)=Sof(H11E)=Sof(H11F)=Sof(C112)=Sof(H11G)=Sof(H11H)=
 Sof(C113)=Sof(H11I)=Sof(H11J)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=FVAR(1)
 Sof(C143)=Sof(H14A)=Sof(H14B)=Sof(C142)=Sof(H14C)=Sof(H14D)=1-FVAR(2)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C42)=Sof(H42A)=Sof(H42B)=FVAR(2)
 Sof(C141)=Sof(H14E)=Sof(H14F)=Sof(C140)=Sof(H14G)=Sof(H14H)=Sof(S102)=
 Sof(C139)=Sof(H13C)=Sof(H13D)=Sof(C138)=Sof(H13E)=Sof(H13F)=1-FVAR(3)
 Sof(S2)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(3)
 Fixed Sof: O1(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 H46C(0.5) C47(0.5) H47A(0.25) H47B(0.25) H47C(0.25) H47D(0.25) O2(0.25)
 C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5) C148(0.25)
 H14I(0.25) H14J(0.25) H14K(0.25) C48(0.25) H48A(0.25) H48B(0.25) H48C(0.25)
4.a Ternary CH refined with riding coordinates:
 C26(H26), C32(H32), C8(H8), C20(H20), C14(H14), C2(H2), C44(H44), C108(H108)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C19(H19A,H19B), C23(H23A,H23B), C27(H27A,H27B), C37(H37A,
 H37B), C17(H17A,H17B), C29(H29A,H29B), C33(H33A,H33B), C3(H3A,H3B), C31(H31A,
 H31B), C7(H7A,H7B), C5(H5A,H5B), C16(H16A,H16B), C18(H18A,H18B), C28(H28A,
 H28B), C30(H30A,H30B), C36(H36A,H36B), C21(H21A,H21B), C22(H22A,H22B),
 C24(H24A,H24B), C35(H35A,H35B), C6(H6A,H6B), C34(H34A,H34B), C25(H25A,H25B),
 C4(H4A,H4B), C45(H45A,H45B), C47(H47A,H47B), C47(H47C,H47D), C49(H49A,H49B),
 C13(H13A,H13B), C9(H9A,H9B), C12(H12A,H12B), C11(H11A,H11B), C10(H10A,H10B),
 C109(H10C,H10D), C110(H11C,H11D), C111(H11E,H11F), C112(H11G,H11H), C113(H11I,
 H11J), C43(H43A,H43B), C42(H42A,H42B), C143(H14A,H14B), C142(H14C,H14D),
 C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B), C40(H40A,H40B), C141(H14E,
 H14F), C140(H14G,H14H), C139(H13C,H13D), C138(H13E,H13F)
4.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C148(H14I,H14J,H14K), C48(H48A,H48B,
 H48C)
;
_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
Ru1 Ru 0.33251(3) 0.69522(2) 0.74136(2) 0.01493(9) Uani 1 1 d . . . . .
Cu1 Cu 0.17224(5) 0.86426(3) 0.72526(2) 0.02176(12) Uani 1 1 d . . . . .
Cl2 Cl 0.57566(9) 0.75403(5) 0.76412(5) 0.02163(18) Uani 1 1 d . . . . .
Cl1 Cl 0.12893(10) 0.59541(5) 0.72272(5) 0.02360(19) Uani 1 1 d . . . . .
P2 P 0.36186(10) 0.67631(5) 0.61375(5) 0.01716(18) Uani 1 1 d . . . . .
P1 P 0.33211(9) 0.67444(5) 0.87102(5) 0.01504(17) Uani 1 1 d . . . . .
S1 S -0.05769(12) 0.84577(6) 0.66195(6) 0.0328(2) Uani 1 1 d . . . . .
S2 S 0.1022(11) 0.9347(8) 0.8213(7) 0.0340(16) Uani 0.604(15) 1 d . . P A 1
S3 S 0.24862(13) 0.97456(7) 0.66163(7) 0.0380(3) Uani 1 1 d . . . . .
Cl3 Cl 0.0057(3) 0.23127(17) 0.83531(12) 0.1056(8) Uani 1 1 d . . . . .
Cl5 Cl 0.2093(3) 0.27876(18) 0.74083(13) 0.1134(9) Uani 1 1 d . . . . .
Cl4 Cl -0.0034(4) 0.37558(16) 0.76415(15) 0.1310(12) Uani 1 1 d . . . . .
C15 C 0.5361(4) 0.5808(2) 0.8602(2) 0.0212(7) Uani 1 1 d . . . . .
H15A H 0.5124 0.5816 0.8064 0.025 Uiso 1 1 calc R . . . .
H15B H 0.6073 0.6285 0.8769 0.025 Uiso 1 1 calc R . . . .
C26 C 0.4773(4) 0.7590(2) 0.57677(19) 0.0205(7) Uani 1 1 d . . . . .
H26 H 0.5697 0.7673 0.6104 0.025 Uiso 1 1 calc R . . . .
F1 F 0.0973(6) 0.8944(3) 0.3231(2) 0.0964(17) Uani 1 1 d . . . . .
C19 C 0.2928(4) 0.5067(2) 0.8747(2) 0.0231(7) Uani 1 1 d . . . . .
H19A H 0.2090 0.5075 0.9000 0.028 Uiso 1 1 calc R . . . .
H19B H 0.2602 0.5037 0.8213 0.028 Uiso 1 1 calc R . . . .
C32 C 0.4547(4) 0.5920(2) 0.60393(19) 0.0209(7) Uani 1 1 d . . . . .
H32 H 0.4519 0.5812 0.5504 0.025 Uiso 1 1 calc R . . . .
C23 C -0.0545(5) 0.6511(3) 0.4409(3) 0.0395(11) Uani 1 1 d . . . . .
H23A H -0.1520 0.6277 0.4177 0.047 Uiso 1 1 calc R . . . .
H23B H -0.0211 0.6980 0.4137 0.047 Uiso 1 1 calc R . . . .
F2 F 0.2056(5) 0.9277(3) 0.4374(3) 0.1048(18) Uani 1 1 d . . . . .
C27 C 0.4232(4) 0.8367(2) 0.5804(3) 0.0311(9) Uani 1 1 d . . . . .
H27A H 0.4031 0.8470 0.6304 0.037 Uiso 1 1 calc R . . . .
H27B H 0.3334 0.8334 0.5462 0.037 Uiso 1 1 calc R . . . .
C8 C 0.4599(11) 0.7538(7) 0.9255(5) 0.0174(16) Uani 0.73(2) 1 d . . P B 1
H8 H 0.5498 0.7574 0.9035 0.021 Uiso 0.73(2) 1 calc R . P B 1
C37 C 0.3779(4) 0.5169(2) 0.6346(2) 0.0271(8) Uani 1 1 d . . . . .
H37A H 0.3767 0.5257 0.6875 0.032 Uiso 1 1 calc R . . . .
H37B H 0.2781 0.5046 0.6101 0.032 Uiso 1 1 calc R . . . .
C1 C 0.2607(4) 0.7756(2) 0.73540(19) 0.0208(7) Uani 1 1 d . . . . .
C20 C 0.1883(4) 0.6480(2) 0.5549(2) 0.0236(7) Uani 1 1 d . . . . .
H20 H 0.1392 0.5999 0.5763 0.028 Uiso 1 1 calc R . . . .
C14 C 0.4013(4) 0.5826(2) 0.89521(18) 0.0164(6) Uani 1 1 d . . . . .
H14 H 0.4295 0.5848 0.9494 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4926(5) 0.4324(2) 0.8604(2) 0.0273(8) Uani 1 1 d . . . . .
H17A H 0.5355 0.3866 0.8772 0.033 Uiso 1 1 calc R . . . .
H17B H 0.4662 0.4262 0.8066 0.033 Uiso 1 1 calc R . . . .
C29 C 0.5767(4) 0.8894(2) 0.4860(2) 0.0299(9) Uani 1 1 d . . . . .
H29A H 0.6528 0.9327 0.4764 0.036 Uiso 1 1 calc R . . . .
H29B H 0.4937 0.8885 0.4477 0.036 Uiso 1 1 calc R . . . .
C33 C 0.6119(4) 0.6087(2) 0.6380(2) 0.0275(8) Uani 1 1 d . . . . .
H33A H 0.6616 0.6558 0.6163 0.033 Uiso 1 1 calc R . . . .
H33B H 0.6190 0.6201 0.6912 0.033 Uiso 1 1 calc R . . . .
C3 C 0.0621(4) 0.7194(3) 0.8748(2) 0.0281(8) Uani 1 1 d . . . . .
H3A H 0.1021 0.7705 0.9015 0.034 Uiso 1 1 calc R . . . .
H3B H 0.0625 0.7272 0.8220 0.034 Uiso 1 1 calc R . . . .
C31 C 0.5151(6) 0.7441(3) 0.5009(2) 0.0406(11) Uani 1 1 d . . . . .
H31A H 0.4288 0.7396 0.4641 0.049 Uiso 1 1 calc R . . . .
H31B H 0.5513 0.6939 0.4993 0.049 Uiso 1 1 calc R . . . .
F4 F 0.1975(4) 0.80719(19) 0.3889(2) 0.0650(10) Uani 1 1 d . . . . .
C7 C 0.1503(4) 0.6432(2) 0.9814(2) 0.0257(8) Uani 1 1 d . . . . .
H7A H 0.2089 0.6030 0.9968 0.031 Uiso 1 1 calc R . . . .
H7B H 0.1909 0.6925 1.0109 0.031 Uiso 1 1 calc R . . . .
C5 C -0.0962(5) 0.6741(3) 0.9697(2) 0.0332(9) Uani 1 1 d . . . . .
H5A H -0.0642 0.7235 1.0002 0.040 Uiso 1 1 calc R . . . .
H5B H -0.1957 0.6532 0.9763 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6006(4) 0.5076(2) 0.8799(2) 0.0264(8) Uani 1 1 d . . . . .
H16A H 0.6829 0.5067 0.8535 0.032 Uiso 1 1 calc R . . . .
H16B H 0.6356 0.5103 0.9330 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3589(4) 0.4345(2) 0.8961(2) 0.0240(7) Uani 1 1 d . . . . .
H18A H 0.2882 0.3862 0.8808 0.029 Uiso 1 1 calc R . . . .
H18B H 0.3841 0.4354 0.9499 0.029 Uiso 1 1 calc R . . . .
C28 C 0.5343(5) 0.9042(2) 0.5601(3) 0.0319(9) Uani 1 1 d . . . . .
H28A H 0.4953 0.9537 0.5598 0.038 Uiso 1 1 calc R . . . .
H28B H 0.6199 0.9111 0.5976 0.038 Uiso 1 1 calc R . . . .
C2 C 0.1541(4) 0.6581(2) 0.89980(19) 0.0191(7) Uani 1 1 d . . . . .
H2 H 0.1033 0.6078 0.8736 0.023 Uiso 1 1 calc R . . . .
F3 F -0.0020(5) 0.8522(3) 0.4190(3) 0.0988(16) Uani 1 1 d . . . . .
C30 C 0.6290(5) 0.8119(3) 0.4825(3) 0.0371(10) Uani 1 1 d . . . . .
H30A H 0.7173 0.8144 0.5176 0.045 Uiso 1 1 calc R . . . .
H30B H 0.6514 0.8021 0.4328 0.045 Uiso 1 1 calc R . . . .
C36 C 0.4522(5) 0.4471(2) 0.6226(2) 0.0321(9) Uani 1 1 d . . . . .
H36A H 0.4035 0.4002 0.6449 0.039 Uiso 1 1 calc R . . . .
H36B H 0.4445 0.4349 0.5695 0.039 Uiso 1 1 calc R . . . .
C21 C 0.0918(4) 0.7087(3) 0.5584(2) 0.0330(9) Uani 1 1 d . . . . .
H21A H 0.1314 0.7571 0.5350 0.040 Uiso 1 1 calc R . . . .
H21B H 0.0871 0.7226 0.6100 0.040 Uiso 1 1 calc R . . . .
C22 C -0.0573(5) 0.6758(4) 0.5193(3) 0.0471(13) Uani 1 1 d . . . . .
H22A H -0.0994 0.6298 0.5452 0.057 Uiso 1 1 calc R . . . .
H22B H -0.1181 0.7163 0.5207 0.057 Uiso 1 1 calc R . . . .
C24 C 0.0421(7) 0.5924(3) 0.4368(3) 0.0524(14) Uani 1 1 d . . . . .
H24A H 0.0460 0.5791 0.3849 0.063 Uiso 1 1 calc R . . . .
H24B H 0.0031 0.5435 0.4597 0.063 Uiso 1 1 calc R . . . .
C35 C 0.6077(5) 0.4641(3) 0.6555(2) 0.0297(9) Uani 1 1 d . . . . .
H35A H 0.6536 0.4191 0.6442 0.036 Uiso 1 1 calc R . . . .
H35B H 0.6158 0.4706 0.7093 0.036 Uiso 1 1 calc R . . . .
C6 C -0.0028(5) 0.6149(3) 0.9949(2) 0.0314(9) Uani 1 1 d . . . . .
H6A H -0.0409 0.5637 0.9682 0.038 Uiso 1 1 calc R . . . .
H6B H -0.0042 0.6070 1.0477 0.038 Uiso 1 1 calc R . . . .
C34 C 0.6837(5) 0.5388(2) 0.6251(2) 0.0300(9) Uani 1 1 d . . . . .
H34A H 0.7840 0.5505 0.6490 0.036 Uiso 1 1 calc R . . . .
H34B H 0.6835 0.5302 0.5720 0.036 Uiso 1 1 calc R . . . .
B1 B 0.1293(7) 0.8722(3) 0.3932(3) 0.0444(14) Uani 1 1 d . . . . .
C25 C 0.1925(5) 0.6242(3) 0.4753(2) 0.0413(11) Uani 1 1 d . . . . .
H25A H 0.2352 0.6704 0.4500 0.050 Uiso 1 1 calc R . . . .
H25B H 0.2524 0.5832 0.4735 0.050 Uiso 1 1 calc R . . . .
C44 C 0.0343(9) 0.2790(5) 0.7568(4) 0.079(2) Uani 1 1 d . . . . .
H44 H -0.0324 0.2497 0.7150 0.095 Uiso 1 1 calc R . . . .
C4 C -0.0902(4) 0.6919(3) 0.8895(2) 0.0338(10) Uani 1 1 d . . . . .
H4A H -0.1329 0.6438 0.8587 0.041 Uiso 1 1 calc R . . . .
H4B H -0.1473 0.7332 0.8757 0.041 Uiso 1 1 calc R . . . .
O1 O 0.4186(7) 0.8849(4) 0.2161(4) 0.0452(17) Uani 0.5 1 d . . P E .
C45 C 0.3926(10) 0.9599(8) 0.2483(7) 0.053(3) Uani 0.5 1 d . . P . .
H45A H 0.2900 0.9539 0.2524 0.064 Uiso 0.5 1 calc R . P . .
H45B H 0.4456 0.9679 0.2985 0.064 Uiso 0.5 1 calc R . P . .
C46 C 0.4286(11) 1.0244(7) 0.2123(8) 0.057(3) Uani 0.5 1 d . . P . .
H46A H 0.5223 1.0247 0.1973 0.086 Uiso 0.5 1 calc GR . P . .
H46B H 0.4323 1.0710 0.2441 0.086 Uiso 0.5 1 calc GR . P . .
H46C H 0.3578 1.0250 0.1689 0.086 Uiso 0.5 1 calc GR . P . .
C47 C 0.3927(16) 0.8213(8) 0.2611(8) 0.068(4) Uani 0.5 1 d . . P . .
H47A H 0.2974 0.7929 0.2392 0.081 Uiso 0.25 1 calc R . P C 1
H47B H 0.3780 0.8462 0.3074 0.081 Uiso 0.25 1 calc R . P C 1
H47C H 0.4631 0.8271 0.3061 0.081 Uiso 0.25 1 calc R . P D 2
H47D H 0.2953 0.8142 0.2743 0.081 Uiso 0.25 1 calc R . P D 2
O2 O 0.0507(16) 0.9923(9) 0.0168(7) 0.0470(16) Uani 0.25 1 d . . P . .
C49 C 0.0515(13) 0.9121(6) 0.0268(6) 0.0470(16) Uani 0.5 1 d . . P . .
H49A H -0.0214 0.8914 0.0577 0.056 Uiso 0.5 1 calc R . P . .
H49B H 0.0269 0.8829 -0.0212 0.056 Uiso 0.5 1 calc R . P . .
C50 C 0.1766(12) 0.9009(6) 0.0579(5) 0.0470(16) Uani 0.5 1 d . . P . .
H50A H 0.2491 0.9224 0.0278 0.071 Uiso 0.5 1 calc GR . P . .
H50B H 0.1755 0.8443 0.0627 0.071 Uiso 0.5 1 calc GR . P . .
H50C H 0.1989 0.9276 0.1065 0.071 Uiso 0.5 1 calc GR . P . .
C148 C 0.472(2) 0.7563(13) 0.2857(12) 0.044(4) Uiso 0.25 1 d . . P E 1
H14I H 0.4074 0.7054 0.2769 0.065 Uiso 0.25 1 calc GR . P E 1
H14J H 0.5080 0.7644 0.3380 0.065 Uiso 0.25 1 calc GR . P E 1
H14K H 0.5520 0.7567 0.2581 0.065 Uiso 0.25 1 calc GR . P E 1
C48 C 0.4084(19) 0.7623(11) 0.2161(10) 0.033(4) Uiso 0.25 1 d . . P E 2
H48A H 0.3185 0.7249 0.2058 0.050 Uiso 0.25 1 calc GR . P E 2
H48B H 0.4832 0.7353 0.2394 0.050 Uiso 0.25 1 calc GR . P E 2
H48C H 0.4351 0.7838 0.1703 0.050 Uiso 0.25 1 calc GR . P E 2
C13 C 0.5037(10) 0.7380(7) 1.0094(4) 0.0272(18) Uani 0.73(2) 1 d . . P B 1
H13A H 0.4216 0.7383 1.0361 0.033 Uiso 0.73(2) 1 calc R . P B 1
H13B H 0.5326 0.6857 1.0139 0.033 Uiso 0.73(2) 1 calc R . P B 1
C9 C 0.4170(10) 0.8339(5) 0.9159(5) 0.030(2) Uani 0.73(2) 1 d . . P B 1
H9A H 0.3328 0.8363 0.9405 0.037 Uiso 0.73(2) 1 calc R . P B 1
H9B H 0.3907 0.8419 0.8632 0.037 Uiso 0.73(2) 1 calc R . P B 1
C12 C 0.6251(15) 0.8012(5) 1.0412(7) 0.029(2) Uani 0.73(2) 1 d . . P B 1
H12A H 0.7111 0.7948 1.0197 0.035 Uiso 0.73(2) 1 calc R . P B 1
H12B H 0.6455 0.7951 1.0946 0.035 Uiso 0.73(2) 1 calc R . P B 1
C11 C 0.5917(12) 0.8877(5) 1.0266(7) 0.047(3) Uani 0.73(2) 1 d . . P B 1
H11A H 0.5185 0.8977 1.0564 0.057 Uiso 0.73(2) 1 calc R . P B 1
H11B H 0.6792 0.9267 1.0429 0.057 Uiso 0.73(2) 1 calc R . P B 1
C10 C 0.5408(13) 0.8994(4) 0.9486(6) 0.046(3) Uani 0.73(2) 1 d . . P B 1
H10A H 0.6207 0.9007 0.9201 0.055 Uiso 0.73(2) 1 calc R . P B 1
H10B H 0.5090 0.9510 0.9446 0.055 Uiso 0.73(2) 1 calc R . P B 1
C108 C 0.444(5) 0.750(2) 0.936(2) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H108 H 0.5219 0.7658 0.9064 0.038 Uiso 0.27(2) 1 calc R . P B 2
C109 C 0.386(4) 0.8264(17) 0.9325(16) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H10C H 0.3657 0.8394 0.8806 0.038 Uiso 0.27(2) 1 calc R . P B 2
H10D H 0.2945 0.8187 0.9526 0.038 Uiso 0.27(2) 1 calc R . P B 2
C110 C 0.486(3) 0.8947(10) 0.9738(13) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H11C H 0.5648 0.9127 0.9454 0.038 Uiso 0.27(2) 1 calc R . P B 2
H11D H 0.4346 0.9390 0.9787 0.038 Uiso 0.27(2) 1 calc R . P B 2
C111 C 0.547(3) 0.8741(12) 1.0477(12) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H11E H 0.6082 0.9207 1.0744 0.038 Uiso 0.27(2) 1 calc R . P B 2
H11F H 0.4702 0.8536 1.0764 0.038 Uiso 0.27(2) 1 calc R . P B 2
C112 C 0.626(5) 0.817(2) 1.036(2) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H11G H 0.6753 0.8030 1.0829 0.038 Uiso 0.27(2) 1 calc R . P B 2
H11H H 0.6987 0.8374 1.0047 0.038 Uiso 0.27(2) 1 calc R . P B 2
C113 C 0.523(4) 0.7395(16) 0.9958(18) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H11I H 0.5830 0.7009 0.9849 0.038 Uiso 0.27(2) 1 calc R . P B 2
H11J H 0.4605 0.7155 1.0307 0.038 Uiso 0.27(2) 1 calc R . P B 2
C43 C -0.0183(13) 0.9092(10) 0.5869(6) 0.045(3) Uani 0.63(3) 1 d . . P A 1
H43A H 0.0237 0.8797 0.5516 0.053 Uiso 0.63(3) 1 calc R . P A 1
H43B H -0.1091 0.9209 0.5613 0.053 Uiso 0.63(3) 1 calc R . P A 1
C42 C 0.0806(12) 0.9854(8) 0.6086(8) 0.049(3) Uani 0.63(3) 1 d . . P A 1
H42A H 0.0324 1.0187 0.6375 0.059 Uiso 0.63(3) 1 calc R . P A 1
H42B H 0.1002 1.0133 0.5638 0.059 Uiso 0.63(3) 1 calc R . P A 1
C143 C -0.042(2) 0.9330(12) 0.6066(12) 0.036(4) Uani 0.37(3) 1 d . . P A 2
H14A H -0.1118 0.9217 0.5616 0.043 Uiso 0.37(3) 1 calc R . P A 2
H14B H -0.0669 0.9769 0.6343 0.043 Uiso 0.37(3) 1 calc R . P A 2
C142 C 0.1022(18) 0.9596(10) 0.5851(9) 0.031(4) Uani 0.37(3) 1 d . U P A 2
H14C H 0.1020 1.0096 0.5598 0.037 Uiso 0.37(3) 1 calc R . P A 2
H14D H 0.1202 0.9200 0.5498 0.037 Uiso 0.37(3) 1 calc R . P A 2
C38 C -0.1459(10) 0.9040(6) 0.7172(6) 0.030(2) Uani 0.604(15) 1 d . . P A 1
H38A H -0.1338 0.9587 0.7006 0.036 Uiso 0.604(15) 1 calc R . P A 1
H38B H -0.2491 0.8822 0.7103 0.036 Uiso 0.604(15) 1 calc R . P A 1
C39 C -0.0869(8) 0.9049(5) 0.7975(4) 0.030(2) Uani 0.604(15) 1 d . . P A 1
H39A H -0.1139 0.8513 0.8151 0.036 Uiso 0.604(15) 1 calc R . P A 1
H39B H -0.1340 0.9406 0.8244 0.036 Uiso 0.604(15) 1 calc R . P A 1
C41 C 0.247(3) 1.0476(15) 0.7395(14) 0.077(8) Uani 0.604(15) 1 d . . P A 1
H41A H 0.3393 1.0519 0.7721 0.093 Uiso 0.604(15) 1 calc R . P A 1
H41B H 0.2452 1.0997 0.7183 0.093 Uiso 0.604(15) 1 calc R . P A 1
C40 C 0.1303(13) 1.0328(5) 0.7867(5) 0.044(2) Uani 0.604(15) 1 d . . P A 1
H40A H 0.0403 1.0417 0.7579 0.053 Uiso 0.604(15) 1 calc R . P A 1
H40B H 0.1536 1.0716 0.8287 0.053 Uiso 0.604(15) 1 calc R . P A 1
C141 C 0.220(3) 1.0538(17) 0.7157(14) 0.032(4) Uani 0.396(15) 1 d . . P A 2
H14E H 0.2921 1.1006 0.7094 0.038 Uiso 0.396(15) 1 calc R . P A 2
H14F H 0.1251 1.0662 0.6978 0.038 Uiso 0.396(15) 1 calc R . P A 2
C140 C 0.2276(19) 1.0389(7) 0.7930(7) 0.038(4) Uani 0.396(15) 1 d . . P A 2
H14G H 0.1892 1.0807 0.8170 0.046 Uiso 0.396(15) 1 calc R . P A 2
H14H H 0.3292 1.0438 0.8140 0.046 Uiso 0.396(15) 1 calc R . P A 2
S102 S 0.1336(16) 0.9435(12) 0.8167(11) 0.0268(17) Uani 0.396(15) 1 d . . P A 2
C139 C -0.0512(13) 0.9518(10) 0.7832(7) 0.039(4) Uani 0.396(15) 1 d . . P A 2
H13C H -0.1002 0.9608 0.8255 0.046 Uiso 0.396(15) 1 calc R . P A 2
H13D H -0.0517 0.9981 0.7525 0.046 Uiso 0.396(15) 1 calc R . P A 2
C138 C -0.1261(17) 0.8852(11) 0.7427(12) 0.042(4) Uani 0.396(15) 1 d . . P A 2
H13E H -0.2224 0.8961 0.7251 0.051 Uiso 0.396(15) 1 calc R . P A 2
H13F H -0.1385 0.8421 0.7771 0.051 Uiso 0.396(15) 1 calc R . P A 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
Ru1 Cl2 2.3627(11) . ?
Ru1 Cl1 2.3562(10) . ?
Ru1 P2 2.4377(12) . ?
Ru1 P1 2.4316(12) . ?
Ru1 C1 1.653(4) . ?
Cu1 S1 2.3239(13) . ?
Cu1 S2 2.371(13) . ?
Cu1 S3 2.3217(13) . ?
Cu1 C1 1.876(4) . ?
Cu1 S102 2.26(2) . ?
P2 C26 1.855(4) . ?
P2 C32 1.854(4) . ?
P2 C20 1.847(4) . ?
P1 C8 1.850(12) . ?
P1 C14 1.862(3) . ?
P1 C2 1.843(4) . ?
P1 C108 1.85(4) . ?
S1 C43 1.824(11) . ?
S1 C143 1.834(17) . ?
S1 C38 1.809(10) . ?
S1 C138 1.876(19) . ?
S2 C39 1.795(13) . ?
S2 C40 1.811(16) . ?
S3 C42 1.814(11) . ?
S3 C142 1.835(12) . ?
S3 C41 1.90(3) . ?
S3 C141 1.76(3) . ?
Cl3 C44 1.715(8) . ?
Cl5 C44 1.753(10) . ?
Cl4 C44 1.773(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.534(5) . ?
C15 C16 1.529(5) . ?
C26 H26 1.0000 . ?
C26 C27 1.524(5) . ?
C26 C31 1.526(5) . ?
F1 B1 1.368(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C14 1.532(5) . ?
C19 C18 1.530(5) . ?
C32 H32 1.0000 . ?
C32 C37 1.537(5) . ?
C32 C33 1.533(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.508(7) . ?
C23 C24 1.498(8) . ?
F2 B1 1.298(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.530(5) . ?
C8 H8 1.0000 . ?
C8 C13 1.590(14) . ?
C8 C9 1.517(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.531(6) . ?
C20 H20 1.0000 . ?
C20 C21 1.521(6) . ?
C20 C25 1.528(6) . ?
C14 H14 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.519(6) . ?
C17 C18 1.532(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.512(6) . ?
C29 C30 1.512(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.522(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.533(5) . ?
C3 C4 1.525(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.537(6) . ?
F4 B1 1.402(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C2 1.540(5) . ?
C7 C6 1.528(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(6) . ?
C5 C4 1.528(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C2 H2 1.0000 . ?
F3 B1 1.403(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.514(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.526(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.527(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C44 H44 1.0000 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O1 C45 1.490(14) . ?
O1 C47 1.398(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.326(18) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C148 1.51(2) . ?
C47 C48 1.34(2) . ?
O2 O2 1.16(3) 2_575 ?
O2 C49 1.400(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.309(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C148 H14I 0.9800 . ?
C148 H14J 0.9800 . ?
C148 H14K 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.499(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.541(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.601(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.487(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C108 H108 1.0000 . ?
C108 C109 1.52(5) . ?
C108 C113 1.28(5) . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C109 C110 1.51(3) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C110 C111 1.48(3) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C111 C112 1.38(5) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 C113 1.62(5) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.50(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
C143 C142 1.49(3) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.514(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.51(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C141 C140 1.45(3) . ?
C140 H14G 0.9900 . ?
C140 H14H 0.9900 . ?
C140 S102 1.83(2) . ?
S102 C139 1.83(2) . ?
C139 H13C 0.9900 . ?
C139 H13D 0.9900 . ?
C139 C138 1.39(2) . ?
C138 H13E 0.9900 . ?
C138 H13F 0.9900 . ?

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
Cl2 Ru1 P2 87.80(4) . . ?
Cl2 Ru1 P1 90.41(3) . . ?
Cl1 Ru1 Cl2 159.01(4) . . ?
Cl1 Ru1 P2 89.16(4) . . ?
Cl1 Ru1 P1 85.93(3) . . ?
P1 Ru1 P2 161.50(3) . . ?
C1 Ru1 Cl2 99.34(13) . . ?
C1 Ru1 Cl1 101.65(13) . . ?
C1 Ru1 P2 99.37(12) . . ?
C1 Ru1 P1 99.09(12) . . ?
S1 Cu1 S2 90.7(3) . . ?
S3 Cu1 S1 93.15(5) . . ?
S3 Cu1 S2 95.6(3) . . ?
C1 Cu1 S1 117.26(12) . . ?
C1 Cu1 S2 125.8(4) . . ?
C1 Cu1 S3 125.22(12) . . ?
C1 Cu1 S102 126.7(5) . . ?
S102 Cu1 S1 96.4(4) . . ?
S102 Cu1 S3 89.8(4) . . ?
C26 P2 Ru1 114.95(12) . . ?
C32 P2 Ru1 109.54(12) . . ?
C32 P2 C26 103.43(17) . . ?
C20 P2 Ru1 111.49(13) . . ?
C20 P2 C26 111.79(17) . . ?
C20 P2 C32 104.80(17) . . ?
C8 P1 Ru1 109.9(3) . . ?
C8 P1 C14 104.6(4) . . ?
C14 P1 Ru1 109.78(11) . . ?
C2 P1 Ru1 114.60(12) . . ?
C2 P1 C8 113.4(3) . . ?
C2 P1 C14 103.85(16) . . ?
C2 P1 C108 105.8(13) . . ?
C108 P1 Ru1 117.6(13) . . ?
C108 P1 C14 103.8(13) . . ?
C43 S1 Cu1 97.1(4) . . ?
C143 S1 Cu1 99.4(5) . . ?
C143 S1 C138 100.2(11) . . ?
C38 S1 Cu1 102.5(3) . . ?
C38 S1 C43 103.3(7) . . ?
C138 S1 Cu1 91.3(6) . . ?
C39 S2 Cu1 97.9(6) . . ?
C39 S2 C40 101.7(8) . . ?
C40 S2 Cu1 99.5(5) . . ?
C42 S3 Cu1 99.6(3) . . ?
C42 S3 C41 97.7(10) . . ?
C142 S3 Cu1 98.0(4) . . ?
C41 S3 Cu1 94.8(7) . . ?
C141 S3 Cu1 104.0(8) . . ?
C141 S3 C142 105.7(11) . . ?
H15A C15 H15B 107.9 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C16 C15 C14 111.8(3) . . ?
P2 C26 H26 105.4 . . ?
C27 C26 P2 113.2(3) . . ?
C27 C26 H26 105.4 . . ?
C27 C26 C31 110.2(3) . . ?
C31 C26 P2 116.1(3) . . ?
C31 C26 H26 105.4 . . ?
H19A C19 H19B 108.1 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C14 110.6(3) . . ?
P2 C32 H32 107.1 . . ?
C37 C32 P2 111.8(3) . . ?
C37 C32 H32 107.1 . . ?
C33 C32 P2 113.6(3) . . ?
C33 C32 H32 107.1 . . ?
C33 C32 C37 109.9(3) . . ?
H23A C23 H23B 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 C22 110.7(4) . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.2(3) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
P1 C8 H8 105.0 . . ?
C13 C8 P1 116.4(8) . . ?
C13 C8 H8 105.0 . . ?
C9 C8 P1 112.5(7) . . ?
C9 C8 H8 105.0 . . ?
C9 C8 C13 111.7(8) . . ?
C32 C37 H37A 109.4 . . ?
C32 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C36 C37 C32 111.0(3) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
Ru1 C1 Cu1 177.3(2) . . ?
P2 C20 H20 105.4 . . ?
C21 C20 P2 113.0(3) . . ?
C21 C20 H20 105.4 . . ?
C21 C20 C25 110.1(3) . . ?
C25 C20 P2 116.5(3) . . ?
C25 C20 H20 105.4 . . ?
P1 C14 H14 107.5 . . ?
C15 C14 P1 109.3(2) . . ?
C15 C14 H14 107.5 . . ?
C19 C14 P1 114.2(2) . . ?
C19 C14 C15 110.5(3) . . ?
C19 C14 H14 107.5 . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.6(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.0(3) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.1(3) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C4 C3 C2 110.0(3) . . ?
C26 C31 H31A 109.6 . . ?
C26 C31 H31B 109.6 . . ?
C26 C31 C30 110.3(4) . . ?
H31A C31 H31B 108.1 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C2 C7 H7A 109.6 . . ?
C2 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C6 C7 C2 110.3(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C6 C5 C4 111.3(3) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 C15 111.7(3) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C19 C18 C17 111.5(3) . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 C27 112.1(4) . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
P1 C2 H2 104.9 . . ?
C3 C2 P1 114.9(3) . . ?
C3 C2 C7 110.2(3) . . ?
C3 C2 H2 104.9 . . ?
C7 C2 P1 115.8(3) . . ?
C7 C2 H2 104.9 . . ?
C29 C30 C31 110.3(4) . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C35 C36 C37 111.8(3) . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C20 C21 C22 110.2(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C23 C22 C21 111.4(4) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.6(4) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C36 C35 C34 110.3(3) . . ?
H35A C35 H35B 108.1 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 C7 110.8(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C33 C34 C35 111.4(3) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
F1 B1 F4 106.5(5) . . ?
F1 B1 F3 105.6(5) . . ?
F2 B1 F1 114.3(6) . . ?
F2 B1 F4 111.6(5) . . ?
F2 B1 F3 106.8(6) . . ?
F4 B1 F3 112.0(5) . . ?
C20 C25 H25A 109.6 . . ?
C20 C25 H25B 109.6 . . ?
C24 C25 C20 110.1(4) . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
Cl3 C44 Cl5 109.6(5) . . ?
Cl3 C44 Cl4 109.5(5) . . ?
Cl3 C44 H44 108.5 . . ?
Cl5 C44 Cl4 112.4(4) . . ?
Cl5 C44 H44 108.5 . . ?
Cl4 C44 H44 108.5 . . ?
C3 C4 C5 111.9(4) . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C47 O1 C45 112.9(9) . . ?
O1 C45 H45A 108.2 . . ?
O1 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
C46 C45 O1 116.4(9) . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 H47A 103.6 . . ?
O1 C47 H47B 103.6 . . ?
O1 C47 H47C 111.8 . . ?
O1 C47 H47D 111.8 . . ?
O1 C47 C148 134.2(13) . . ?
H47A C47 H47B 105.3 . . ?
H47C C47 H47D 109.5 . . ?
C148 C47 H47A 103.6 . . ?
C148 C47 H47B 103.6 . . ?
C48 C47 O1 99.9(12) . . ?
C48 C47 H47C 111.8 . . ?
C48 C47 H47D 111.8 . . ?
O2 O2 C49 116.3(18) 2_575 . ?
O2 C49 H49A 109.4 . . ?
O2 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 O2 111.0(11) . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C148 H14I 109.5 . . ?
C47 C148 H14J 109.5 . . ?
C47 C148 H14K 109.5 . . ?
H14I C148 H14J 109.5 . . ?
H14I C148 H14K 109.5 . . ?
H14J C148 H14K 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 C13 H13A 109.9 . . ?
C8 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C12 C13 C8 108.8(7) . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C8 C9 C10 110.3(7) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C13 C12 C11 112.3(9) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C10 C11 C12 113.5(7) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 C9 112.2(6) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
P1 C108 H108 97.3 . . ?
C109 C108 P1 111(2) . . ?
C109 C108 H108 97.3 . . ?
C113 C108 P1 128(3) . . ?
C113 C108 H108 97.3 . . ?
C113 C108 C109 117(3) . . ?
C108 C109 H10C 109.0 . . ?
C108 C109 H10D 109.0 . . ?
H10C C109 H10D 107.8 . . ?
C110 C109 C108 113(2) . . ?
C110 C109 H10C 109.0 . . ?
C110 C109 H10D 109.0 . . ?
C109 C110 H11C 109.1 . . ?
C109 C110 H11D 109.1 . . ?
H11C C110 H11D 107.8 . . ?
C111 C110 C109 112.5(17) . . ?
C111 C110 H11C 109.1 . . ?
C111 C110 H11D 109.1 . . ?
C110 C111 H11E 110.7 . . ?
C110 C111 H11F 110.7 . . ?
H11E C111 H11F 108.8 . . ?
C112 C111 C110 105(2) . . ?
C112 C111 H11E 110.7 . . ?
C112 C111 H11F 110.7 . . ?
C111 C112 H11G 109.7 . . ?
C111 C112 H11H 109.7 . . ?
C111 C112 C113 110(3) . . ?
H11G C112 H11H 108.2 . . ?
C113 C112 H11G 109.7 . . ?
C113 C112 H11H 109.7 . . ?
C108 C113 C112 116(3) . . ?
C108 C113 H11I 108.2 . . ?
C108 C113 H11J 108.2 . . ?
C112 C113 H11I 108.2 . . ?
C112 C113 H11J 108.2 . . ?
H11I C113 H11J 107.3 . . ?
S1 C43 H43A 108.4 . . ?
S1 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C42 C43 S1 115.3(9) . . ?
C42 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
S3 C42 H42A 108.7 . . ?
S3 C42 H42B 108.7 . . ?
C43 C42 S3 114.1(9) . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
S1 C143 H14A 108.5 . . ?
S1 C143 H14B 108.5 . . ?
H14A C143 H14B 107.5 . . ?
C142 C143 S1 115.2(14) . . ?
C142 C143 H14A 108.5 . . ?
C142 C143 H14B 108.5 . . ?
S3 C142 H14C 108.7 . . ?
S3 C142 H14D 108.7 . . ?
C143 C142 S3 114.4(14) . . ?
C143 C142 H14C 108.7 . . ?
C143 C142 H14D 108.7 . . ?
H14C C142 H14D 107.6 . . ?
S1 C38 H38A 109.2 . . ?
S1 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 S1 111.9(7) . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
S2 C39 H39A 108.2 . . ?
S2 C39 H39B 108.2 . . ?
C38 C39 S2 116.6(7) . . ?
C38 C39 H39A 108.2 . . ?
C38 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
S3 C41 H41A 107.5 . . ?
S3 C41 H41B 107.5 . . ?
H41A C41 H41B 107.0 . . ?
C40 C41 S3 119.4(15) . . ?
C40 C41 H41A 107.5 . . ?
C40 C41 H41B 107.5 . . ?
S2 C40 H40A 108.7 . . ?
S2 C40 H40B 108.7 . . ?
C41 C40 S2 114.1(12) . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
S3 C141 H14E 108.7 . . ?
S3 C141 H14F 108.7 . . ?
H14E C141 H14F 107.6 . . ?
C140 C141 S3 114.0(17) . . ?
C140 C141 H14E 108.7 . . ?
C140 C141 H14F 108.7 . . ?
C141 C140 H14G 108.1 . . ?
C141 C140 H14H 108.1 . . ?
C141 C140 S102 116.6(16) . . ?
H14G C140 H14H 107.3 . . ?
S102 C140 H14G 108.1 . . ?
S102 C140 H14H 108.1 . . ?
C140 S102 Cu1 100.9(8) . . ?
C140 S102 C139 100.8(12) . . ?
C139 S102 Cu1 98.9(10) . . ?
S102 C139 H13C 109.0 . . ?
S102 C139 H13D 109.0 . . ?
H13C C139 H13D 107.8 . . ?
C138 C139 S102 112.8(13) . . ?
C138 C139 H13C 109.0 . . ?
C138 C139 H13D 109.0 . . ?
S1 C138 H13E 107.0 . . ?
S1 C138 H13F 107.0 . . ?
C139 C138 S1 121.1(11) . . ?
C139 C138 H13E 107.0 . . ?
C139 C138 H13F 107.0 . . ?
H13E C138 H13F 106.8 . . ?

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
Ru1 P2 C26 C27 -59.6(3) . . . . ?
Ru1 P2 C26 C31 171.4(3) . . . . ?
Ru1 P2 C32 C37 54.9(3) . . . . ?
Ru1 P2 C32 C33 -70.2(3) . . . . ?
Ru1 P2 C20 C21 58.7(3) . . . . ?
Ru1 P2 C20 C25 -172.4(3) . . . . ?
Ru1 P1 C8 C13 -164.3(7) . . . . ?
Ru1 P1 C8 C9 65.0(5) . . . . ?
Ru1 P1 C14 C15 45.6(3) . . . . ?
Ru1 P1 C14 C19 -78.9(3) . . . . ?
Ru1 P1 C2 C3 -50.7(3) . . . . ?
Ru1 P1 C2 C7 178.9(2) . . . . ?
Ru1 P1 C108 C109 68(2) . . . . ?
Ru1 P1 C108 C113 -138(4) . . . . ?
Cu1 S1 C43 C42 -42.0(13) . . . . ?
Cu1 S1 C143 C142 32(2) . . . . ?
Cu1 S1 C38 C39 -32.5(8) . . . . ?
Cu1 S1 C138 C139 43.0(16) . . . . ?
Cu1 S2 C39 C38 -42.6(9) . . . . ?
Cu1 S2 C40 C41 -29.7(14) . . . . ?
Cu1 S3 C42 C43 -33.1(13) . . . . ?
Cu1 S3 C142 C143 41.6(19) . . . . ?
Cu1 S3 C41 C40 -38.2(17) . . . . ?
Cu1 S3 C141 C140 28.2(18) . . . . ?
Cu1 S102 C139 C138 30.4(15) . . . . ?
P2 C26 C27 C28 171.4(3) . . . . ?
P2 C26 C31 C30 -171.1(3) . . . . ?
P2 C32 C37 C36 177.2(3) . . . . ?
P2 C32 C33 C34 -177.4(3) . . . . ?
P2 C20 C21 C22 -170.4(3) . . . . ?
P2 C20 C25 C24 172.6(3) . . . . ?
P1 C8 C13 C12 170.3(7) . . . . ?
P1 C8 C9 C10 -167.9(6) . . . . ?
P1 C108 C109 C110 -169.2(19) . . . . ?
P1 C108 C113 C112 171(3) . . . . ?
S1 C43 C42 S3 54.4(17) . . . . ?
S1 C143 C142 S3 -53(3) . . . . ?
S1 C38 C39 S2 53.9(11) . . . . ?
S3 C41 C40 S2 50(2) . . . . ?
S3 C141 C140 S102 -45(2) . . . . ?
C26 P2 C32 C37 177.9(3) . . . . ?
C26 P2 C32 C33 52.8(3) . . . . ?
C26 P2 C20 C21 -71.5(3) . . . . ?
C26 P2 C20 C25 57.4(4) . . . . ?
C26 C27 C28 C29 55.5(5) . . . . ?
C26 C31 C30 C29 -58.2(5) . . . . ?
C32 P2 C26 C27 -178.9(3) . . . . ?
C32 P2 C26 C31 52.1(4) . . . . ?
C32 P2 C20 C21 177.1(3) . . . . ?
C32 P2 C20 C25 -54.0(4) . . . . ?
C32 C37 C36 C35 56.2(5) . . . . ?
C32 C33 C34 C35 -57.3(5) . . . . ?
C23 C24 C25 C20 56.8(6) . . . . ?
C27 C26 C31 C30 58.5(5) . . . . ?
C8 P1 C14 C15 -72.3(3) . . . . ?
C8 P1 C14 C19 163.2(3) . . . . ?
C8 P1 C2 C3 76.6(5) . . . . ?
C8 P1 C2 C7 -53.8(5) . . . . ?
C8 P1 C108 C109 93(11) . . . . ?
C8 P1 C108 C113 -113(13) . . . . ?
C8 C13 C12 C11 52.4(14) . . . . ?
C8 C9 C10 C11 -55.4(9) . . . . ?
C37 C32 C33 C34 56.5(4) . . . . ?
C37 C36 C35 C34 -55.8(5) . . . . ?
C20 P2 C26 C27 68.8(3) . . . . ?
C20 P2 C26 C31 -60.2(4) . . . . ?
C20 P2 C32 C37 -64.9(3) . . . . ?
C20 P2 C32 C33 170.1(3) . . . . ?
C20 C21 C22 C23 -57.3(6) . . . . ?
C14 P1 C8 C13 -46.6(8) . . . . ?
C14 P1 C8 C9 -177.2(5) . . . . ?
C14 P1 C2 C3 -170.4(3) . . . . ?
C14 P1 C2 C7 59.2(3) . . . . ?
C14 P1 C108 C109 -170.8(19) . . . . ?
C14 P1 C108 C113 -16(5) . . . . ?
C14 C15 C16 C17 54.9(4) . . . . ?
C14 C19 C18 C17 -57.1(4) . . . . ?
C33 C32 C37 C36 -55.7(4) . . . . ?
C31 C26 C27 C28 -56.7(5) . . . . ?
C16 C15 C14 P1 178.4(3) . . . . ?
C16 C15 C14 C19 -55.0(4) . . . . ?
C16 C17 C18 C19 56.4(4) . . . . ?
C18 C19 C14 P1 179.7(2) . . . . ?
C18 C19 C14 C15 55.9(4) . . . . ?
C18 C17 C16 C15 -54.9(4) . . . . ?
C28 C29 C30 C31 56.3(5) . . . . ?
C2 P1 C8 C13 65.9(9) . . . . ?
C2 P1 C8 C9 -64.7(5) . . . . ?
C2 P1 C14 C15 168.5(2) . . . . ?
C2 P1 C14 C19 44.1(3) . . . . ?
C2 P1 C108 C109 -62(2) . . . . ?
C2 P1 C108 C113 93(5) . . . . ?
C2 C3 C4 C5 55.9(5) . . . . ?
C2 C7 C6 C5 -57.6(5) . . . . ?
C30 C29 C28 C27 -55.6(5) . . . . ?
C36 C35 C34 C33 56.3(5) . . . . ?
C21 C20 C25 C24 -57.1(5) . . . . ?
C22 C23 C24 C25 -56.2(6) . . . . ?
C24 C23 C22 C21 56.4(6) . . . . ?
C6 C7 C2 P1 -168.9(3) . . . . ?
C6 C7 C2 C3 58.5(4) . . . . ?
C6 C5 C4 C3 -55.3(5) . . . . ?
C25 C20 C21 C22 57.5(5) . . . . ?
C4 C3 C2 P1 169.7(3) . . . . ?
C4 C3 C2 C7 -57.3(5) . . . . ?
C4 C5 C6 C7 55.7(5) . . . . ?
C45 O1 C47 C148 -134.1(18) . . . . ?
C45 O1 C47 C48 173.5(11) . . . . ?
C47 O1 C45 C46 173.4(11) . . . . ?
O2 O2 C49 C50 172.6(16) 2_575 . . . ?
C13 C8 C9 C10 59.1(9) . . . . ?
C13 C12 C11 C10 -51.2(13) . . . . ?
C9 C8 C13 C12 -58.7(11) . . . . ?
C12 C11 C10 C9 50.7(11) . . . . ?
C108 P1 C8 C13 39(11) . . . . ?
C108 P1 C8 C9 -92(11) . . . . ?
C108 P1 C14 C15 -81.0(14) . . . . ?
C108 P1 C14 C19 154.5(14) . . . . ?
C108 P1 C2 C3 80.6(13) . . . . ?
C108 P1 C2 C7 -49.8(13) . . . . ?
C108 C109 C110 C111 -46(3) . . . . ?
C109 C108 C113 C112 -36(5) . . . . ?
C109 C110 C111 C112 63(3) . . . . ?
C110 C111 C112 C113 -63(3) . . . . ?
C111 C112 C113 C108 54(5) . . . . ?
C113 C108 C109 C110 33(5) . . . . ?
C43 S1 C143 C142 -53(3) . . . . ?
C43 S1 C38 C39 -133.0(8) . . . . ?
C43 S1 C138 C139 -56.0(19) . . . . ?
C42 S3 C142 C143 -54(2) . . . . ?
C42 S3 C41 C40 62.2(18) . . . . ?
C42 S3 C141 C140 126.7(17) . . . . ?
C143 S1 C43 C42 56(2) . . . . ?
C143 S1 C38 C39 -130.7(9) . . . . ?
C143 S1 C138 C139 -56.8(18) . . . . ?
C142 S3 C42 C43 54.4(19) . . . . ?
C142 S3 C41 C40 64(2) . . . . ?
C142 S3 C141 C140 130.8(16) . . . . ?
C38 S1 C43 C42 62.7(13) . . . . ?
C38 S1 C143 C142 133.5(19) . . . . ?
C38 S1 C138 C139 -84(3) . . . . ?
C39 S2 C40 C41 -129.9(13) . . . . ?
C41 S3 C42 C43 -129.3(14) . . . . ?
C41 S3 C142 C143 -59(2) . . . . ?
C41 S3 C141 C140 -26(5) . . . . ?
C40 S2 C39 C38 58.9(10) . . . . ?
C141 S3 C42 C43 -136.3(15) . . . . ?
C141 S3 C142 C143 -65(2) . . . . ?
C141 S3 C41 C40 90(6) . . . . ?
C141 C140 S102 Cu1 36.8(17) . . . . ?
C141 C140 S102 C139 -64.6(18) . . . . ?
C140 S102 C139 C138 133.4(15) . . . . ?
S102 C139 C138 S1 -54(2) . . . . ?
C138 S1 C43 C42 53.6(14) . . . . ?
C138 S1 C143 C142 124.9(19) . . . . ?
C138 S1 C38 C39 22.0(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v651_0m-ny
_database_code_depnum_ccdc_archive 'CCDC 1433241'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2015-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C43 H78 Ag Cl2 P2 Ru S3, C F3 O3 S, C2.92 H6.77 Cl1.08 O0.64'
_chemical_formula_sum            'C46.92 H84.77 Ag Cl3.08 F3 O3.64 P2 Ru S4'
_chemical_formula_weight         1272.44
_chemical_absolute_configuration ad
_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'
Ag Ag -0.8971 1.1015 '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'
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'
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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.5010(4)
_cell_length_b                   22.3773(10)
_cell_length_c                   27.2642(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5796.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.8837.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2639
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.068
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61707
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8283
_reflns_number_total             10245
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 3198 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.321(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10245
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+8.4829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0919
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H46,H46a,H46b} of C46, All C(H,H) groups
 At 1.5 times of:
  {H45a,H45b,H45c} of C45, {H48a,H48b,H48c} of C48
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F2) \\sim Ueq, Uanis(F3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) = Uanis(C47) = Uanis(O4) = Uanis(C46) = Uanis(C45)
3. Others
 Sof(Cl4)=Sof(Cl3)=Sof(Cl5)=Sof(H46)=1-FVAR(1)
 Sof(O4)=Sof(C48)=Sof(H48a)=Sof(H48b)=Sof(H48c)=Sof(C45)=Sof(H45a)=Sof(H45b)=
 Sof(H45c)=Sof(C47)=Sof(H47a)=Sof(H47b)=Sof(H46a)=Sof(H46b)=FVAR(1)
 Sof(F1)=Sof(F3)=Sof(F2)=1-FVAR(2)
 Sof(F1A)=Sof(F3A)=Sof(F2A)=FVAR(2)
 Sof(O3)=Sof(O1)=Sof(O2)=1-FVAR(3)
 Sof(O3A)=Sof(O2A)=Sof(O1A)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C14(H14), C8(H8), C20(H20), C26(H26), C38(H38), C32(H32), C46(H46)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C13(H13a,H13b), C12(H12a,H12b), C11(H11a,H11b), C10(H10a,
 H10b), C9(H9a,H9b), C21(H21a,H21b), C25(H25a,H25b), C31(H31a,H31b), C30(H30a,
 H30b), C27(H27a,H27b), C43(H43a,H43b), C39(H39a,H39b), C33(H33a,H33b),
 C37(H37a,H37b), C18(H18a,H18b), C36(H36a,H36b), C17(H17a,H17b), C29(H29a,H29b),
  C19(H19a,H19b), C28(H28a,H28b), C34(H34a,H34b), C7(H7a,H7b), C16(H16a,H16b),
 C6(H6a,H6b), C41(H41a,H41b), C24(H24a,H24b), C35(H35a,H35b), C2(H2a,H2b),
 C40(H40a,H40b), C23(H23a,H23b), C22(H22a,H22b), C5(H5a,H5b), C42(H42a,H42b),
 C3(H3a,H3b), C4(H4a,H4b), C47(H47a,H47b), C46(H46a,H46b)
4.c Idealised Me refined as rotating group:
 C48(H48a,H48b,H48c), C45(H45a,H45b,H45c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ru1 Ru 0.72819(6) 0.46056(3) 0.37795(2) 0.01877(14) Uani 1 1 d . . . . .
Ag1 Ag 0.50559(6) 0.59708(3) 0.38392(2) 0.02796(15) Uani 1 1 d . . . . .
P1 P 0.7251(2) 0.44573(9) 0.29000(7) 0.0199(4) Uani 1 1 d . . . . .
P2 P 0.7638(2) 0.45001(9) 0.46580(7) 0.0209(5) Uani 1 1 d . . . . .
C1 C 0.6347(7) 0.5212(3) 0.3796(3) 0.0227(16) Uani 1 1 d . . . . .
S1 S 0.2679(2) 0.60536(11) 0.42807(8) 0.0360(5) Uani 1 1 d . . . . .
Cl2 Cl 0.95784(19) 0.50054(9) 0.37298(7) 0.0310(5) Uani 1 1 d . . . . .
Cl1 Cl 0.54965(19) 0.38723(8) 0.38181(7) 0.0275(4) Uani 1 1 d . . . . .
S2 S 0.3843(3) 0.65288(11) 0.31322(8) 0.0379(6) Uani 1 1 d . . . . .
S3 S 0.5618(2) 0.69936(10) 0.42021(9) 0.0378(6) Uani 1 1 d . . . . .
C14 C 0.8169(8) 0.5058(4) 0.2576(3) 0.0247(19) Uani 1 1 d . . . . .
H14 H 0.9071 0.5115 0.2759 0.030 Uiso 1 1 calc R . . . .
C15 C 0.7415(11) 0.5660(4) 0.2610(3) 0.046(3) Uani 1 1 d . . . . .
H15A H 0.6530 0.5642 0.2420 0.055 Uiso 1 1 calc R . . . .
H15B H 0.7169 0.5741 0.2957 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5472(8) 0.4339(3) 0.2653(3) 0.0219(18) Uani 1 1 d . . . . .
H8 H 0.5130 0.3968 0.2819 0.026 Uiso 1 1 calc R . . . .
C13 C 0.5401(8) 0.4193(4) 0.2104(3) 0.030(2) Uani 1 1 d . . . . .
H13A H 0.6102 0.3881 0.2022 0.037 Uiso 1 1 calc R . . . .
H13B H 0.5626 0.4555 0.1910 0.037 Uiso 1 1 calc R . . . .
C12 C 0.3910(9) 0.3971(4) 0.1974(3) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.3855 0.3890 0.1617 0.043 Uiso 1 1 calc R . . . .
H12B H 0.3718 0.3593 0.2150 0.043 Uiso 1 1 calc R . . . .
C11 C 0.2817(10) 0.4429(5) 0.2112(4) 0.051(3) Uani 1 1 d . . . . .
H11A H 0.1868 0.4266 0.2043 0.061 Uiso 1 1 calc R . . . .
H11B H 0.2946 0.4791 0.1908 0.061 Uiso 1 1 calc R . . . .
C10 C 0.2917(9) 0.4600(5) 0.2655(4) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.2232 0.4922 0.2726 0.060 Uiso 1 1 calc R . . . .
H10B H 0.2669 0.4250 0.2859 0.060 Uiso 1 1 calc R . . . .
C9 C 0.4399(9) 0.4813(4) 0.2788(4) 0.037(2) Uani 1 1 d . . . . .
H9A H 0.4612 0.5188 0.2610 0.045 Uiso 1 1 calc R . . . .
H9B H 0.4449 0.4896 0.3144 0.045 Uiso 1 1 calc R . . . .
C20 C 0.8222(8) 0.3772(4) 0.2734(3) 0.0249(19) Uani 1 1 d . . . . .
H20 H 0.8356 0.3782 0.2370 0.030 Uiso 1 1 calc R . . . .
C21 C 0.9671(9) 0.3766(4) 0.2960(4) 0.042(2) Uani 1 1 d . . . . .
H21A H 0.9582 0.3752 0.3322 0.050 Uiso 1 1 calc R . . . .
H21B H 1.0169 0.4140 0.2873 0.050 Uiso 1 1 calc R . . . .
C25 C 0.7460(9) 0.3186(4) 0.2852(3) 0.033(2) Uani 1 1 d . . . . .
H25A H 0.7318 0.3153 0.3211 0.039 Uiso 1 1 calc R . . . .
H25B H 0.6524 0.3183 0.2693 0.039 Uiso 1 1 calc R . . . .
C26 C 0.5953(8) 0.4376(4) 0.4969(3) 0.0229(19) Uani 1 1 d . . . . .
H26 H 0.5475 0.4059 0.4772 0.028 Uiso 1 1 calc R . . . .
C31 C 0.5935(8) 0.4139(4) 0.5497(3) 0.028(2) Uani 1 1 d . . . . .
H31A H 0.6568 0.3790 0.5525 0.034 Uiso 1 1 calc R . . . .
H31B H 0.6275 0.4453 0.5724 0.034 Uiso 1 1 calc R . . . .
C30 C 0.4450(9) 0.3960(4) 0.5633(3) 0.031(2) Uani 1 1 d . . . . .
H30A H 0.4147 0.3626 0.5420 0.037 Uiso 1 1 calc R . . . .
H30B H 0.4439 0.3816 0.5976 0.037 Uiso 1 1 calc R . . . .
C27 C 0.4972(9) 0.4918(4) 0.4936(3) 0.038(2) Uani 1 1 d . U . . .
H27A H 0.4988 0.5083 0.4599 0.046 Uiso 1 1 calc R . . . .
H27B H 0.5296 0.5234 0.5165 0.046 Uiso 1 1 calc R . . . .
C38 C 0.8675(8) 0.3820(4) 0.4794(3) 0.027(2) Uani 1 1 d . . . . .
H38 H 0.8677 0.3767 0.5158 0.032 Uiso 1 1 calc R . . . .
C43 C 0.8018(9) 0.3263(4) 0.4572(3) 0.035(2) Uani 1 1 d . . . . .
H43A H 0.7043 0.3220 0.4695 0.042 Uiso 1 1 calc R . . . .
H43B H 0.7976 0.3307 0.4211 0.042 Uiso 1 1 calc R . . . .
C39 C 1.0210(8) 0.3871(4) 0.4630(3) 0.034(2) Uani 1 1 d . . . . .
H39A H 1.0241 0.3937 0.4271 0.041 Uiso 1 1 calc R . . . .
H39B H 1.0647 0.4221 0.4791 0.041 Uiso 1 1 calc R . . . .
C32 C 0.8637(8) 0.5107(4) 0.4935(3) 0.0247(19) Uani 1 1 d . . . . .
H32 H 0.9572 0.5100 0.4767 0.030 Uiso 1 1 calc R . . . .
C33 C 0.8050(9) 0.5732(3) 0.4840(3) 0.030(2) Uani 1 1 d . . . . .
H33A H 0.7854 0.5780 0.4486 0.036 Uiso 1 1 calc R . . . .
H33B H 0.7153 0.5781 0.5020 0.036 Uiso 1 1 calc R . . . .
C37 C 0.8971(10) 0.5041(4) 0.5485(3) 0.037(2) Uani 1 1 d . . . . .
H37A H 0.8096 0.5088 0.5679 0.045 Uiso 1 1 calc R . . . .
H37B H 0.9355 0.4638 0.5550 0.045 Uiso 1 1 calc R . . . .
C18 C 0.9567(10) 0.5452(4) 0.1863(3) 0.041(2) Uani 1 1 d . . . . .
H18A H 1.0444 0.5456 0.2059 0.049 Uiso 1 1 calc R . . . .
H18B H 0.9823 0.5378 0.1517 0.049 Uiso 1 1 calc R . . . .
C36 C 1.0037(10) 0.5512(4) 0.5642(3) 0.044(2) Uani 1 1 d . . . . .
H36A H 1.0229 0.5471 0.5997 0.053 Uiso 1 1 calc R . . . .
H36B H 1.0931 0.5447 0.5463 0.053 Uiso 1 1 calc R . . . .
C17 C 0.8846(13) 0.6048(5) 0.1905(4) 0.059(3) Uani 1 1 d . . . . .
H17A H 0.8046 0.6063 0.1673 0.071 Uiso 1 1 calc R . . . .
H17B H 0.9515 0.6368 0.1813 0.071 Uiso 1 1 calc R . . . .
C29 C 0.3424(9) 0.4467(5) 0.5582(3) 0.044(3) Uani 1 1 d . . . . .
H29A H 0.3656 0.4783 0.5822 0.052 Uiso 1 1 calc R . . . .
H29B H 0.2461 0.4322 0.5653 0.052 Uiso 1 1 calc R . . . .
C19 C 0.8608(10) 0.4947(4) 0.2046(3) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.7761 0.4924 0.1836 0.044 Uiso 1 1 calc R . . . .
H19B H 0.9113 0.4561 0.2023 0.044 Uiso 1 1 calc R . . . .
C28 C 0.3467(9) 0.4726(5) 0.5071(3) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.2831 0.5076 0.5052 0.060 Uiso 1 1 calc R . . . .
H28B H 0.3132 0.4423 0.4833 0.060 Uiso 1 1 calc R . . . .
C34 C 0.9090(10) 0.6210(4) 0.5005(4) 0.043(3) Uani 1 1 d . . . . .
H34A H 0.9943 0.6188 0.4797 0.052 Uiso 1 1 calc R . . . .
H34B H 0.8661 0.6609 0.4958 0.052 Uiso 1 1 calc R . . . .
C7 C 0.3163(12) 0.6624(6) 0.4704(4) 0.077(4) Uani 1 1 d . . . . .
H7A H 0.2278 0.6794 0.4835 0.093 Uiso 1 1 calc R . . . .
H7B H 0.3641 0.6424 0.4982 0.093 Uiso 1 1 calc R . . . .
C16 C 0.8312(13) 0.6160(5) 0.2419(4) 0.063(3) Uani 1 1 d . U . . .
H16A H 0.9126 0.6217 0.2641 0.076 Uiso 1 1 calc R . . . .
H16B H 0.7756 0.6535 0.2421 0.076 Uiso 1 1 calc R . . . .
C6 C 0.4045(12) 0.7125(4) 0.4562(4) 0.056(3) Uani 1 1 d . . . . .
H6A H 0.4336 0.7333 0.4866 0.067 Uiso 1 1 calc R . . . .
H6B H 0.3447 0.7408 0.4375 0.067 Uiso 1 1 calc R . . . .
C41 C 1.0361(10) 0.2760(4) 0.4540(4) 0.047(3) Uani 1 1 d . . . . .
H41A H 1.0404 0.2780 0.4178 0.057 Uiso 1 1 calc R . . . .
H41B H 1.0885 0.2400 0.4646 0.057 Uiso 1 1 calc R . . . .
C24 C 0.8323(10) 0.2656(4) 0.2672(3) 0.041(2) Uani 1 1 d . . . . .
H24A H 0.7839 0.2280 0.2762 0.050 Uiso 1 1 calc R . . . .
H24B H 0.8393 0.2672 0.2310 0.050 Uiso 1 1 calc R . . . .
C35 C 0.9506(9) 0.6135(4) 0.5538(3) 0.038(2) Uani 1 1 d . . . . .
H35A H 1.0251 0.6428 0.5620 0.046 Uiso 1 1 calc R . . . .
H35B H 0.8682 0.6219 0.5749 0.046 Uiso 1 1 calc R . . . .
C2 C 0.1637(9) 0.6427(5) 0.3833(4) 0.054(3) Uani 1 1 d . . . . .
H2A H 0.0674 0.6260 0.3853 0.064 Uiso 1 1 calc R . . . .
H2B H 0.1574 0.6852 0.3931 0.064 Uiso 1 1 calc R . . . .
C40 C 1.1059(10) 0.3311(4) 0.4755(4) 0.050(3) Uani 1 1 d . . . . .
H40A H 1.2024 0.3350 0.4622 0.060 Uiso 1 1 calc R . . . .
H40B H 1.1128 0.3268 0.5115 0.060 Uiso 1 1 calc R . . . .
C23 C 0.9769(12) 0.2657(4) 0.2888(4) 0.055(3) Uani 1 1 d . . . . .
H23A H 1.0315 0.2321 0.2749 0.066 Uiso 1 1 calc R . . . .
H23B H 0.9700 0.2596 0.3247 0.066 Uiso 1 1 calc R . . . .
C22 C 1.0536(11) 0.3233(5) 0.2788(5) 0.062(3) Uani 1 1 d . . . . .
H22A H 1.0720 0.3270 0.2432 0.075 Uiso 1 1 calc R . . . .
H22B H 1.1453 0.3230 0.2960 0.075 Uiso 1 1 calc R . . . .
C5 C 0.5330(12) 0.7421(4) 0.3655(4) 0.058(3) Uani 1 1 d . . . . .
H5A H 0.5210 0.7843 0.3758 0.069 Uiso 1 1 calc R . . . .
H5B H 0.6212 0.7403 0.3463 0.069 Uiso 1 1 calc R . . . .
C42 C 0.8846(10) 0.2705(4) 0.4699(4) 0.050(3) Uani 1 1 d . . . . .
H42A H 0.8808 0.2637 0.5057 0.060 Uiso 1 1 calc R . . . .
H42B H 0.8413 0.2355 0.4535 0.060 Uiso 1 1 calc R . . . .
C3 C 0.2062(11) 0.6410(6) 0.3324(4) 0.066(3) Uani 1 1 d . . . . .
H3A H 0.1481 0.6710 0.3150 0.079 Uiso 1 1 calc R . . . .
H3B H 0.1779 0.6014 0.3195 0.079 Uiso 1 1 calc R . . . .
S4 S 0.5728(3) 0.66243(13) 0.60242(10) 0.0496(7) Uani 1 1 d . . . . .
C44 C 0.4140(11) 0.7005(5) 0.6158(5) 0.055(3) Uani 1 1 d . . . . .
F1A F 0.297(3) 0.6711(13) 0.5918(13) 0.093(10) Uani 0.463(19) 1 d . . P A 1
O3A O 0.666(2) 0.6940(9) 0.6238(9) 0.040(6) Uiso 0.358(17) 1 d . . P B 1
F3A F 0.380(2) 0.7131(15) 0.6589(7) 0.120(10) Uani 0.463(19) 1 d . U P A 1
O2A O 0.526(2) 0.6048(11) 0.6298(8) 0.076(9) Uiso 0.358(17) 1 d . . P B 1
O1A O 0.576(2) 0.6554(13) 0.5516(9) 0.070(8) Uiso 0.358(17) 1 d . . P B 1
F2A F 0.4172(18) 0.7534(8) 0.5890(7) 0.085(7) Uani 0.463(19) 1 d . U P A 1
C4 C 0.4183(13) 0.7286(5) 0.3319(5) 0.070(4) Uani 1 1 d . U . . .
H4A H 0.4346 0.7521 0.3017 0.084 Uiso 1 1 calc R . . . .
H4B H 0.3307 0.7440 0.3469 0.084 Uiso 1 1 calc R . . . .
Cl4 Cl 0.8207(9) 0.2725(5) 0.6130(3) 0.075(3) Uani 0.359(7) 1 d . . P C 1
Cl3 Cl 0.9387(14) 0.2818(6) 0.7077(3) 0.125(6) Uani 0.359(7) 1 d . . P C 1
Cl5 Cl 1.1098(14) 0.3102(7) 0.6236(7) 0.137(6) Uani 0.359(7) 1 d . . P C 1
O4 O 0.9958(16) 0.3195(6) 0.6535(6) 0.088(3) Uani 0.641(7) 1 d . . P C 2
C48 C 1.143(2) 0.3990(9) 0.6685(8) 0.088(3) Uani 0.641(7) 1 d . . P C 2
H48A H 1.0704 0.4297 0.6650 0.133 Uiso 0.641(7) 1 calc GR . P C 2
H48B H 1.2339 0.4151 0.6576 0.133 Uiso 0.641(7) 1 calc GR . P C 2
H48C H 1.1503 0.3870 0.7030 0.133 Uiso 0.641(7) 1 calc GR . P C 2
C45 C 0.838(2) 0.2408(9) 0.6519(9) 0.088(3) Uani 0.641(7) 1 d . . P C 2
H45A H 0.7609 0.2698 0.6553 0.133 Uiso 0.641(7) 1 calc GR . P C 2
H45B H 0.8574 0.2225 0.6838 0.133 Uiso 0.641(7) 1 calc GR . P C 2
H45C H 0.8101 0.2097 0.6285 0.133 Uiso 0.641(7) 1 calc GR . P C 2
C47 C 1.107(2) 0.3483(9) 0.6394(11) 0.088(3) Uani 0.641(7) 1 d . . P C 2
H47A H 1.0928 0.3617 0.6051 0.106 Uiso 0.641(7) 1 calc R . P C 2
H47B H 1.1879 0.3202 0.6394 0.106 Uiso 0.641(7) 1 calc R . P C 2
C46 C 0.9562(14) 0.2695(5) 0.6351(5) 0.088(3) Uani 1 1 d . . . . .
H46 H 0.9851 0.2267 0.6315 0.106 Uiso 0.359(7) 1 calc R . P C 1
H46A H 1.0357 0.2412 0.6389 0.106 Uiso 0.641(7) 1 calc R . P C 2
H46B H 0.9434 0.2759 0.5995 0.106 Uiso 0.641(7) 1 calc R . P C 2
F1 F 0.3531(16) 0.6699(8) 0.6526(6) 0.074(5) Uani 0.537(19) 1 d . U P A 2
F3 F 0.4326(15) 0.7523(7) 0.6365(6) 0.078(6) Uani 0.537(19) 1 d . U P A 2
F2 F 0.321(2) 0.6989(13) 0.5837(9) 0.101(9) Uani 0.537(19) 1 d . U P A 2
O3 O 0.6603(15) 0.6701(10) 0.6446(5) 0.093(7) Uani 0.642(17) 1 d . . P B 2
O1 O 0.6242(15) 0.7028(7) 0.5635(5) 0.088(6) Uani 0.642(17) 1 d . U P B 2
O2 O 0.5389(14) 0.6078(6) 0.5827(6) 0.098(6) Uani 0.642(17) 1 d . U 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
Ru1 P1 2.421(2) . ?
Ru1 P2 2.430(2) . ?
Ru1 C1 1.623(7) . ?
Ru1 Cl2 2.3621(19) . ?
Ru1 Cl1 2.3624(18) . ?
Ag1 C1 2.098(7) . ?
Ag1 S1 2.566(2) . ?
Ag1 S2 2.570(2) . ?
Ag1 S3 2.550(2) . ?
P1 C14 1.830(8) . ?
P1 C8 1.839(8) . ?
P1 C20 1.845(8) . ?
P2 C26 1.833(8) . ?
P2 C38 1.850(8) . ?
P2 C32 1.820(8) . ?
S1 C7 1.781(11) . ?
S1 C2 1.780(9) . ?
S2 C3 1.790(11) . ?
S2 C4 1.797(11) . ?
S3 C6 1.812(10) . ?
S3 C5 1.793(10) . ?
C14 H14 1.0000 . ?
C14 C15 1.528(12) . ?
C14 C19 1.525(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.501(13) . ?
C8 H8 1.0000 . ?
C8 C13 1.534(10) . ?
C8 C9 1.517(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.543(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.506(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.531(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.530(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C20 H20 1.0000 . ?
C20 C21 1.510(11) . ?
C20 C25 1.533(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.522(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.524(11) . ?
C26 H26 1.0000 . ?
C26 C31 1.534(11) . ?
C26 C27 1.532(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.513(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.503(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.538(12) . ?
C38 H38 1.0000 . ?
C38 C43 1.520(12) . ?
C38 C39 1.529(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.515(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(12) . ?
C32 H32 1.0000 . ?
C32 C33 1.528(11) . ?
C32 C37 1.542(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.524(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.522(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.505(14) . ?
C18 C19 1.533(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.509(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.510(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.509(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.516(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.453(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.517(13) . ?
C41 C42 1.508(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.495(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.447(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.505(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.457(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
S4 C44 1.771(11) . ?
S4 O3A 1.28(2) . ?
S4 O2A 1.55(2) . ?
S4 O1A 1.39(2) . ?
S4 O3 1.428(12) . ?
S4 O1 1.476(13) . ?
S4 O2 1.373(12) . ?
C44 F1A 1.44(3) . ?
C44 F3A 1.25(2) . ?
C44 F2A 1.39(2) . ?
C44 F1 1.344(18) . ?
C44 F3 1.302(17) . ?
C44 F2 1.24(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
Cl4 C46 1.423(15) . ?
Cl3 C46 2.005(17) . ?
Cl5 C46 1.749(16) . ?
O4 C47 1.30(3) . ?
O4 C46 1.284(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.43(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.37(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C46 H46 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
P1 Ru1 P2 164.68(7) . . ?
C1 Ru1 P1 97.8(3) . . ?
C1 Ru1 P2 97.4(3) . . ?
C1 Ru1 Cl2 101.0(3) . . ?
C1 Ru1 Cl1 100.8(3) . . ?
Cl2 Ru1 P1 90.35(7) . . ?
Cl2 Ru1 P2 87.97(7) . . ?
Cl2 Ru1 Cl1 158.27(7) . . ?
Cl1 Ru1 P1 86.58(7) . . ?
Cl1 Ru1 P2 89.35(7) . . ?
C1 Ag1 S1 126.8(2) . . ?
C1 Ag1 S2 127.9(2) . . ?
C1 Ag1 S3 128.7(2) . . ?
S1 Ag1 S2 85.53(8) . . ?
S3 Ag1 S1 86.40(8) . . ?
S3 Ag1 S2 87.07(8) . . ?
C14 P1 Ru1 111.8(3) . . ?
C14 P1 C8 111.6(4) . . ?
C14 P1 C20 104.7(4) . . ?
C8 P1 Ru1 113.2(3) . . ?
C8 P1 C20 104.4(4) . . ?
C20 P1 Ru1 110.6(3) . . ?
C26 P2 Ru1 110.4(3) . . ?
C26 P2 C38 104.4(4) . . ?
C38 P2 Ru1 110.6(3) . . ?
C32 P2 Ru1 114.1(3) . . ?
C32 P2 C26 112.1(4) . . ?
C32 P2 C38 104.6(4) . . ?
Ru1 C1 Ag1 176.9(5) . . ?
C7 S1 Ag1 97.4(4) . . ?
C2 S1 Ag1 101.6(3) . . ?
C2 S1 C7 104.6(6) . . ?
C3 S2 Ag1 97.6(3) . . ?
C3 S2 C4 103.2(6) . . ?
C4 S2 Ag1 99.5(4) . . ?
C6 S3 Ag1 100.6(3) . . ?
C5 S3 Ag1 97.2(3) . . ?
C5 S3 C6 103.7(5) . . ?
P1 C14 H14 105.1 . . ?
C15 C14 P1 113.2(5) . . ?
C15 C14 H14 105.1 . . ?
C19 C14 P1 117.9(6) . . ?
C19 C14 H14 105.1 . . ?
C19 C14 C15 109.3(7) . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.7(8) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
P1 C8 H8 104.6 . . ?
C13 C8 P1 115.3(5) . . ?
C13 C8 H8 104.6 . . ?
C9 C8 P1 115.4(5) . . ?
C9 C8 H8 104.6 . . ?
C9 C8 C13 110.8(7) . . ?
C8 C13 H13A 109.8 . . ?
C8 C13 H13B 109.8 . . ?
C8 C13 C12 109.4(7) . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 C13 110.9(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C12 C11 C10 111.6(8) . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 C11 111.4(8) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C8 C9 C10 110.1(7) . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
P1 C20 H20 106.8 . . ?
C21 C20 P1 111.3(6) . . ?
C21 C20 H20 106.8 . . ?
C21 C20 C25 109.7(7) . . ?
C25 C20 P1 115.1(5) . . ?
C25 C20 H20 106.8 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C20 C21 C22 111.9(8) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C25 H25A 109.6 . . ?
C20 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
C24 C25 C20 110.1(7) . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
P2 C26 H26 104.8 . . ?
C31 C26 P2 119.7(5) . . ?
C31 C26 H26 104.8 . . ?
C27 C26 P2 112.6(5) . . ?
C27 C26 H26 104.8 . . ?
C27 C26 C31 108.7(7) . . ?
C26 C31 H31A 109.8 . . ?
C26 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C30 C31 C26 109.4(6) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 C31 112.4(7) . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
C26 C27 C28 109.3(7) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
P2 C38 H38 107.3 . . ?
C43 C38 P2 112.2(5) . . ?
C43 C38 H38 107.3 . . ?
C43 C38 C39 109.6(7) . . ?
C39 C38 P2 112.9(6) . . ?
C39 C38 H38 107.3 . . ?
C38 C43 H43A 109.2 . . ?
C38 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C42 C43 C38 111.9(7) . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 112.2(8) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
P2 C32 H32 105.2 . . ?
C33 C32 P2 115.0(6) . . ?
C33 C32 H32 105.2 . . ?
C33 C32 C37 109.1(7) . . ?
C37 C32 P2 116.1(6) . . ?
C37 C32 H32 105.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.9(7) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C37 H37A 109.6 . . ?
C32 C37 H37B 109.6 . . ?
H37A C37 H37B 108.2 . . ?
C36 C37 C32 110.1(7) . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 111.0(8) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C35 C36 C37 111.4(8) . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C18 C17 C16 111.7(9) . . ?
H17A C17 H17B 107.9 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C30 C29 C28 111.0(7) . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C14 C19 C18 110.5(7) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 C27 110.6(7) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 112.0(7) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
S1 C7 H7A 106.8 . . ?
S1 C7 H7B 106.8 . . ?
H7A C7 H7B 106.7 . . ?
C6 C7 S1 122.0(8) . . ?
C6 C7 H7A 106.8 . . ?
C6 C7 H7B 106.8 . . ?
C15 C16 C17 112.9(9) . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
S3 C6 H6A 107.4 . . ?
S3 C6 H6B 107.4 . . ?
C7 C6 S3 119.6(7) . . ?
C7 C6 H6A 107.4 . . ?
C7 C6 H6B 107.4 . . ?
H6A C6 H6B 106.9 . . ?
H41A C41 H41B 107.9 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C42 C41 C40 111.8(8) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 C25 111.4(8) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C36 C35 C34 111.6(7) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
S1 C2 H2A 107.5 . . ?
S1 C2 H2B 107.5 . . ?
H2A C2 H2B 107.0 . . ?
C3 C2 S1 119.4(8) . . ?
C3 C2 H2A 107.5 . . ?
C3 C2 H2B 107.5 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C41 C40 C39 110.5(8) . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C24 C23 C22 112.0(9) . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 C21 110.7(9) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
S3 C5 H5A 106.9 . . ?
S3 C5 H5B 106.9 . . ?
H5A C5 H5B 106.7 . . ?
C4 C5 S3 121.7(8) . . ?
C4 C5 H5A 106.9 . . ?
C4 C5 H5B 106.9 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C41 C42 C43 111.3(8) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
S2 C3 H3A 106.7 . . ?
S2 C3 H3B 106.7 . . ?
C2 C3 S2 122.7(7) . . ?
C2 C3 H3A 106.7 . . ?
C2 C3 H3B 106.7 . . ?
H3A C3 H3B 106.6 . . ?
O3A S4 C44 103.5(10) . . ?
O3A S4 O2A 116.1(13) . . ?
O3A S4 O1A 120.2(15) . . ?
O2A S4 C44 93.3(10) . . ?
O1A S4 C44 106.0(11) . . ?
O1A S4 O2A 112.8(14) . . ?
O3 S4 C44 105.8(7) . . ?
O3 S4 O1 108.2(11) . . ?
O1 S4 C44 97.8(7) . . ?
O2 S4 C44 108.0(7) . . ?
O2 S4 O3 123.9(12) . . ?
O2 S4 O1 109.9(9) . . ?
F1A C44 S4 109.9(15) . . ?
F3A C44 S4 121.4(13) . . ?
F3A C44 F1A 109(2) . . ?
F3A C44 F2A 108.0(19) . . ?
F2A C44 S4 106.4(10) . . ?
F2A C44 F1A 99.5(16) . . ?
F1 C44 S4 106.0(10) . . ?
F3 C44 S4 113.7(9) . . ?
F3 C44 F1 101.0(14) . . ?
F2 C44 S4 116.5(13) . . ?
F2 C44 F1 101.9(17) . . ?
F2 C44 F3 115.2(17) . . ?
S2 C4 H4A 107.2 . . ?
S2 C4 H4B 107.2 . . ?
C5 C4 S2 120.7(8) . . ?
C5 C4 H4A 107.2 . . ?
C5 C4 H4B 107.2 . . ?
H4A C4 H4B 106.8 . . ?
C46 O4 C47 123.7(17) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
O4 C47 C48 115(2) . . ?
O4 C47 H47A 108.5 . . ?
O4 C47 H47B 108.5 . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
Cl4 C46 Cl3 109.6(9) . . ?
Cl4 C46 Cl5 130.8(12) . . ?
Cl4 C46 H46 104.6 . . ?
Cl3 C46 H46 104.6 . . ?
Cl5 C46 Cl3 100.1(10) . . ?
Cl5 C46 H46 104.6 . . ?
O4 C46 C45 121.2(15) . . ?
O4 C46 H46A 107.0 . . ?
O4 C46 H46B 107.0 . . ?
C45 C46 H46A 107.0 . . ?
C45 C46 H46B 107.0 . . ?
H46A C46 H46B 106.8 . . ?

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
Ru1 P1 C14 C15 -67.8(7) . . . . ?
Ru1 P1 C14 C19 162.9(6) . . . . ?
Ru1 P1 C8 C13 -175.4(5) . . . . ?
Ru1 P1 C8 C9 53.3(7) . . . . ?
Ru1 P1 C20 C21 -51.6(7) . . . . ?
Ru1 P1 C20 C25 73.9(6) . . . . ?
Ru1 P2 C26 C31 164.4(6) . . . . ?
Ru1 P2 C26 C27 -65.9(6) . . . . ?
Ru1 P2 C38 C43 -54.7(6) . . . . ?
Ru1 P2 C38 C39 69.7(6) . . . . ?
Ru1 P2 C32 C33 54.6(6) . . . . ?
Ru1 P2 C32 C37 -176.3(5) . . . . ?
Ag1 S1 C7 C6 40.0(11) . . . . ?
Ag1 S1 C2 C3 20.9(9) . . . . ?
Ag1 S2 C3 C2 38.4(11) . . . . ?
Ag1 S2 C4 C5 21.3(11) . . . . ?
Ag1 S3 C6 C7 20.4(11) . . . . ?
Ag1 S3 C5 C4 39.2(10) . . . . ?
P1 C14 C15 C16 170.0(7) . . . . ?
P1 C14 C19 C18 -170.6(6) . . . . ?
P1 C8 C13 C12 167.7(6) . . . . ?
P1 C8 C9 C10 -168.2(7) . . . . ?
P1 C20 C21 C22 -174.6(7) . . . . ?
P1 C20 C25 C24 176.7(6) . . . . ?
P2 C26 C31 C30 -168.8(6) . . . . ?
P2 C26 C27 C28 164.1(6) . . . . ?
P2 C38 C43 C42 -178.1(7) . . . . ?
P2 C38 C39 C40 178.7(6) . . . . ?
P2 C32 C33 C34 -169.7(6) . . . . ?
P2 C32 C37 C36 169.0(6) . . . . ?
S1 C7 C6 S3 -45.6(15) . . . . ?
S1 C2 C3 S2 -44.7(14) . . . . ?
S3 C5 C4 S2 -46.0(14) . . . . ?
C14 P1 C8 C13 57.5(7) . . . . ?
C14 P1 C8 C9 -73.8(7) . . . . ?
C14 P1 C20 C21 69.0(7) . . . . ?
C14 P1 C20 C25 -165.5(6) . . . . ?
C14 C15 C16 C17 53.9(13) . . . . ?
C15 C14 C19 C18 58.2(10) . . . . ?
C8 P1 C14 C15 60.1(7) . . . . ?
C8 P1 C14 C19 -69.3(7) . . . . ?
C8 P1 C20 C21 -173.6(6) . . . . ?
C8 P1 C20 C25 -48.1(7) . . . . ?
C8 C13 C12 C11 57.3(10) . . . . ?
C13 C8 C9 C10 58.4(10) . . . . ?
C13 C12 C11 C10 -55.6(11) . . . . ?
C12 C11 C10 C9 54.9(12) . . . . ?
C11 C10 C9 C8 -55.8(11) . . . . ?
C9 C8 C13 C12 -59.0(9) . . . . ?
C20 P1 C14 C15 172.5(6) . . . . ?
C20 P1 C14 C19 43.1(7) . . . . ?
C20 P1 C8 C13 -55.1(7) . . . . ?
C20 P1 C8 C9 173.6(6) . . . . ?
C20 C21 C22 C23 -55.5(12) . . . . ?
C20 C25 C24 C23 56.9(10) . . . . ?
C21 C20 C25 C24 -57.0(9) . . . . ?
C25 C20 C21 C22 57.0(10) . . . . ?
C25 C24 C23 C22 -55.9(11) . . . . ?
C26 P2 C38 C43 64.0(7) . . . . ?
C26 P2 C38 C39 -171.5(6) . . . . ?
C26 P2 C32 C33 -71.9(7) . . . . ?
C26 P2 C32 C37 57.2(7) . . . . ?
C26 C31 C30 C29 -57.5(10) . . . . ?
C26 C27 C28 C29 58.9(11) . . . . ?
C31 C26 C27 C28 -60.8(9) . . . . ?
C31 C30 C29 C28 55.4(11) . . . . ?
C30 C29 C28 C27 -55.4(12) . . . . ?
C27 C26 C31 C30 59.8(9) . . . . ?
C38 P2 C26 C31 45.5(7) . . . . ?
C38 P2 C26 C27 175.3(6) . . . . ?
C38 P2 C32 C33 175.6(6) . . . . ?
C38 P2 C32 C37 -55.4(7) . . . . ?
C38 C43 C42 C41 -56.3(11) . . . . ?
C38 C39 C40 C41 55.2(11) . . . . ?
C43 C38 C39 C40 -55.5(10) . . . . ?
C39 C38 C43 C42 55.7(10) . . . . ?
C32 P2 C26 C31 -67.2(7) . . . . ?
C32 P2 C26 C27 62.6(7) . . . . ?
C32 P2 C38 C43 -178.0(6) . . . . ?
C32 P2 C38 C39 -53.6(7) . . . . ?
C32 C33 C34 C35 -55.4(10) . . . . ?
C32 C37 C36 C35 57.9(10) . . . . ?
C33 C32 C37 C36 -59.1(9) . . . . ?
C33 C34 C35 C36 53.3(10) . . . . ?
C37 C32 C33 C34 57.8(9) . . . . ?
C37 C36 C35 C34 -54.7(10) . . . . ?
C18 C17 C16 C15 -52.5(14) . . . . ?
C17 C18 C19 C14 -57.8(10) . . . . ?
C19 C14 C15 C16 -56.4(11) . . . . ?
C19 C18 C17 C16 53.9(12) . . . . ?
C7 S1 C2 C3 121.8(9) . . . . ?
C6 S3 C5 C4 -63.6(11) . . . . ?
C24 C23 C22 C21 54.4(12) . . . . ?
C2 S1 C7 C6 -64.1(12) . . . . ?
C40 C41 C42 C43 55.5(12) . . . . ?
C5 S3 C6 C7 120.6(10) . . . . ?
C42 C41 C40 C39 -54.7(12) . . . . ?
C3 S2 C4 C5 121.6(10) . . . . ?
O3A S4 C44 F1A 177.3(18) . . . . ?
O3A S4 C44 F3A -53(2) . . . . ?
O3A S4 C44 F2A 70.5(15) . . . . ?
O3A S4 C44 F1 -101.0(15) . . . . ?
O3A S4 C44 F3 9.0(16) . . . . ?
O3A S4 C44 F2 147(2) . . . . ?
O2A S4 C44 F1A -64.9(17) . . . . ?
O2A S4 C44 F3A 64(2) . . . . ?
O2A S4 C44 F2A -171.8(14) . . . . ?
O2A S4 C44 F1 16.8(14) . . . . ?
O2A S4 C44 F3 126.8(14) . . . . ?
O2A S4 C44 F2 -96(2) . . . . ?
O1A S4 C44 F1A 50(2) . . . . ?
O1A S4 C44 F3A 179(2) . . . . ?
O1A S4 C44 F2A -56.9(16) . . . . ?
O1A S4 C44 F1 131.7(16) . . . . ?
O1A S4 C44 F3 -118.3(17) . . . . ?
O1A S4 C44 F2 19(2) . . . . ?
C4 S2 C3 C2 -63.3(11) . . . . ?
C47 O4 C46 Cl4 -119(2) . . . . ?
C47 O4 C46 Cl3 140(2) . . . . ?
C47 O4 C46 Cl5 6(2) . . . . ?
C47 O4 C46 C45 179(2) . . . . ?
C46 O4 C47 C48 -172(2) . . . . ?
O3 S4 C44 F1A -148.6(18) . . . . ?
O3 S4 C44 F3A -19(2) . . . . ?
O3 S4 C44 F2A 104.5(15) . . . . ?
O3 S4 C44 F1 -66.9(15) . . . . ?
O3 S4 C44 F3 43.1(16) . . . . ?
O3 S4 C44 F2 -179(2) . . . . ?
O1 S4 C44 F1A 99.9(16) . . . . ?
O1 S4 C44 F3A -131(2) . . . . ?
O1 S4 C44 F2A -7.0(13) . . . . ?
O1 S4 C44 F1 -178.4(13) . . . . ?
O1 S4 C44 F3 -68.4(14) . . . . ?
O1 S4 C44 F2 69(2) . . . . ?
O2 S4 C44 F1A -14.1(18) . . . . ?
O2 S4 C44 F3A 115(2) . . . . ?
O2 S4 C44 F2A -121.0(13) . . . . ?
O2 S4 C44 F1 67.6(14) . . . . ?
O2 S4 C44 F3 177.6(14) . . . . ?
O2 S4 C44 F2 -45(2) . . . . ?

