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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_scan_0m-1
_database_code_depnum_ccdc_archive 'CCDC 1403006'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_date             2015-05-25
_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         'C42 H71 Cl4 N P2 Pt Ru, C H Cl3'
_chemical_formula_sum            'C43 H72 Cl7 N P2 Pt Ru'
_chemical_formula_weight         1209.26
_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'
N N 0.0061 0.0033 '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'

_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                   9.6223(3)
_cell_length_b                   14.2389(5)
_cell_length_c                   18.6464(7)
_cell_angle_alpha                85.8029(11)
_cell_angle_beta                 78.4958(10)
_cell_angle_gamma                76.9593(10)
_cell_volume                     2437.81(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    3.656
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1059 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.4599.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30567
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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                9665
_reflns_number_total             11589
_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         1.246
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         11589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.037
_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)+(0.0190P)²+0.5140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0641
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C28A) = Uanis(C28)
Uanis(C30) = Uanis(C30A)
3. Others
 Sof(H25A)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=
 Sof(H29C)=Sof(H29D)=Sof(H27C)=Sof(H27D)=1-FVAR(1)
 Sof(H25)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H29A)=
 Sof(H29B)=Sof(H27A)=Sof(H27B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C37(H37), C13(H13), C25(H25), C25(H25A), C31(H31), C7(H7), C43(H43)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C39(H39A,H39B), C34(H34A,H34B), C32(H32A,
 H32B), C36(H36A,H36B), C12(H12A,H12B), C9(H9A,H9B), C38(H38A,H38B), C11(H11A,
 H11B), C22(H22A,H22B), C17(H17A,H17B), C20(H20A,H20B), C14(H14A,H14B),
 C41(H41A,H41B), C18(H18A,H18B), C10(H10A,H10B), C42(H42A,H42B), C16(H16A,H16B),
  C8(H8A,H8B), C40(H40A,H40B), C33(H33A,H33B), C21(H21A,H21B), C15(H15A,H15B),
 C30(H30A,H30B), C35(H35A,H35B), C28(H28A,H28B), C30A(H30C,H30D), C28A(H28C,
 H28D), C29(H29A,H29B), C29(H29C,H29D), C26(H26A,H26B), C27(H27A,H27B),
 C27(H27C,H27D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C2(H2), C4(H4), C6(H6)
;
_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 0.14243(2) 0.07361(2) 0.71244(2) 0.01443(4) Uani 1 1 d . . . . .
Ru1 Ru -0.17140(3) 0.26432(2) 0.73481(2) 0.01091(6) Uani 1 1 d . . . . .
Cl2 Cl -0.05855(9) 0.39650(6) 0.71055(4) 0.01648(17) Uani 1 1 d . . . . .
Cl4 Cl 0.28691(9) 0.17948(6) 0.66519(5) 0.02303(19) Uani 1 1 d . . . . .
Cl1 Cl -0.35661(9) 0.17726(6) 0.76632(5) 0.01729(17) Uani 1 1 d . . . . .
Cl3 Cl 0.00212(10) -0.03799(6) 0.75085(6) 0.0293(2) Uani 1 1 d . . . . .
P1 P -0.22252(9) 0.28257(6) 0.61177(5) 0.01278(17) Uani 1 1 d . . . . .
P2 P -0.18140(9) 0.28778(6) 0.86469(5) 0.01335(17) Uani 1 1 d . . . . .
Cl7 Cl -0.15559(11) 0.78851(7) 0.86001(6) 0.0359(2) Uani 1 1 d . . . . .
Cl5 Cl -0.02157(15) 0.62135(9) 0.77309(7) 0.0544(4) Uani 1 1 d . . . . .
Cl6 Cl 0.15574(12) 0.72040(9) 0.83337(7) 0.0463(3) Uani 1 1 d . . . . .
N1 N 0.3311(3) -0.0313(2) 0.71997(16) 0.0198(6) Uani 1 1 d . . . . .
C23 C -0.4868(4) 0.5607(2) 0.6066(2) 0.0227(8) Uani 1 1 d . . . . .
H23A H -0.4701 0.6244 0.6159 0.027 Uiso 1 1 calc R . . . .
H23B H -0.4963 0.5604 0.5548 0.027 Uiso 1 1 calc R . . . .
C24 C -0.3570(3) 0.4819(2) 0.6205(2) 0.0179(7) Uani 1 1 d . . . . .
H24A H -0.3441 0.4841 0.6717 0.021 Uiso 1 1 calc R . . . .
H24B H -0.2676 0.4930 0.5875 0.021 Uiso 1 1 calc R . . . .
C39 C 0.1065(4) 0.3654(3) 0.9791(2) 0.0249(8) Uani 1 1 d . . . . .
H39A H 0.1004 0.3752 1.0317 0.030 Uiso 1 1 calc R . . . .
H39B H 0.1068 0.4283 0.9527 0.030 Uiso 1 1 calc R . . . .
C34 C -0.5076(4) 0.5880(3) 0.8580(2) 0.0270(9) Uani 1 1 d . . . . .
H34A H -0.5863 0.6440 0.8753 0.032 Uiso 1 1 calc R . . . .
H34B H -0.4732 0.5981 0.8049 0.032 Uiso 1 1 calc R . . . .
C1 C -0.0253(3) 0.1730(2) 0.71888(17) 0.0138(7) Uani 1 1 d . . . . .
C32 C -0.2622(4) 0.4937(2) 0.8769(2) 0.0201(8) Uani 1 1 d . . . . .
H32A H -0.1850 0.4905 0.9056 0.024 Uiso 1 1 calc R . . . .
H32B H -0.2190 0.5000 0.8244 0.024 Uiso 1 1 calc R . . . .
C36 C -0.4458(4) 0.4079(2) 0.85006(19) 0.0186(7) Uani 1 1 d . . . . .
H36A H -0.4090 0.4100 0.7966 0.022 Uiso 1 1 calc R . . . .
H36B H -0.4867 0.3495 0.8620 0.022 Uiso 1 1 calc R . . . .
C19 C -0.3824(3) 0.3824(2) 0.60680(19) 0.0156(7) Uani 1 1 d . . . . .
H19 H -0.3989 0.3851 0.5553 0.019 Uiso 1 1 calc R . . . .
C12 C 0.0607(4) 0.2394(3) 0.5273(2) 0.0259(9) Uani 1 1 d . . . . .
H12A H 0.0895 0.2133 0.5741 0.031 Uiso 1 1 calc R . . . .
H12B H 0.0398 0.1864 0.5026 0.031 Uiso 1 1 calc R . . . .
C37 C -0.0143(3) 0.3111(2) 0.88759(18) 0.0168(7) Uani 1 1 d . . . . .
H37 H -0.0017 0.3733 0.8614 0.020 Uiso 1 1 calc R . . . .
C13 C -0.2771(4) 0.1771(2) 0.58281(18) 0.0156(7) Uani 1 1 d . . . . .
H13 H -0.3661 0.1703 0.6193 0.019 Uiso 1 1 calc R . . . .
C9 C 0.0078(4) 0.4006(3) 0.4226(2) 0.0246(8) Uani 1 1 d . . . . .
H9A H -0.0208 0.4264 0.3756 0.029 Uiso 1 1 calc R . . . .
H9B H 0.0282 0.4540 0.4472 0.029 Uiso 1 1 calc R . . . .
C38 C -0.0244(4) 0.3290(3) 0.96896(19) 0.0209(8) Uani 1 1 d . . . . .
H38A H -0.1143 0.3772 0.9868 0.025 Uiso 1 1 calc R . . . .
H38B H -0.0287 0.2684 0.9980 0.025 Uiso 1 1 calc R . . . .
C3 C 0.4675(5) -0.1937(3) 0.7140(2) 0.0350(10) Uani 1 1 d . . . . .
H3 H 0.4751 -0.2588 0.7025 0.042 Uiso 1 1 calc R . . . .
C11 C 0.1855(4) 0.2772(3) 0.4789(2) 0.0339(10) Uani 1 1 d . . . . .
H11A H 0.2124 0.3261 0.5055 0.041 Uiso 1 1 calc R . . . .
H11B H 0.2714 0.2234 0.4679 0.041 Uiso 1 1 calc R . . . .
C22 C -0.6268(4) 0.5450(3) 0.6560(2) 0.0237(8) Uani 1 1 d . . . . .
H22A H -0.6203 0.5503 0.7078 0.028 Uiso 1 1 calc R . . . .
H22B H -0.7095 0.5955 0.6449 0.028 Uiso 1 1 calc R . . . .
C17 C -0.3870(4) 0.1014(3) 0.4968(2) 0.0271(9) Uani 1 1 d . . . . .
H17A H -0.4749 0.1004 0.5347 0.032 Uiso 1 1 calc R . . . .
H17B H -0.4159 0.1081 0.4483 0.032 Uiso 1 1 calc R . . . .
C20 C -0.5230(3) 0.3660(2) 0.6561(2) 0.0209(8) Uani 1 1 d . . . . .
H20A H -0.5407 0.3031 0.6452 0.025 Uiso 1 1 calc R . . . .
H20B H -0.5125 0.3636 0.7079 0.025 Uiso 1 1 calc R . . . .
C25 C -0.2484(4) 0.1928(2) 0.9260(2) 0.0236(8) Uani 1 1 d . . . . .
H25 H -0.3274 0.1793 0.9033 0.028 Uiso 0.844(5) 1 calc R . P A 1
H25A H -0.2168 0.2133 0.9693 0.028 Uiso 0.156(5) 1 calc R . P A 2
C5 C 0.5628(4) -0.0733(3) 0.7567(2) 0.0311(9) Uani 1 1 d . . . . .
H5 H 0.6371 -0.0544 0.7751 0.037 Uiso 1 1 calc R . . . .
C2 C 0.3463(4) -0.1240(3) 0.7047(2) 0.0263(9) Uani 1 1 d . . . . .
H2 H 0.2709 -0.1425 0.6868 0.032 Uiso 1 1 calc R . . . .
C4 C 0.5760(4) -0.1681(3) 0.7400(2) 0.0347(10) Uani 1 1 d . . . . .
H4 H 0.6602 -0.2152 0.7465 0.042 Uiso 1 1 calc R . . . .
C31 C -0.3193(3) 0.4009(2) 0.89039(18) 0.0151(7) Uani 1 1 d . . . . .
H31 H -0.3587 0.3956 0.9440 0.018 Uiso 1 1 calc R . . . .
C14 C -0.1681(4) 0.0821(2) 0.5890(2) 0.0246(8) Uani 1 1 d . . . . .
H14A H -0.1439 0.0748 0.6386 0.029 Uiso 1 1 calc R . . . .
H14B H -0.0775 0.0830 0.5530 0.029 Uiso 1 1 calc R . . . .
C7 C -0.0762(3) 0.3198(2) 0.54280(18) 0.0149(7) Uani 1 1 d . . . . .
H7 H -0.0473 0.3720 0.5657 0.018 Uiso 1 1 calc R . . . .
C41 C 0.2568(4) 0.2728(3) 0.8704(2) 0.0294(9) Uani 1 1 d . . . . .
H41A H 0.3455 0.2229 0.8542 0.035 Uiso 1 1 calc R . . . .
H41B H 0.2650 0.3321 0.8401 0.035 Uiso 1 1 calc R . . . .
C18 C -0.3244(4) 0.1878(3) 0.5080(2) 0.0264(9) Uani 1 1 d . . . . .
H18A H -0.3986 0.2482 0.5058 0.032 Uiso 1 1 calc R . . . .
H18B H -0.2398 0.1914 0.4686 0.032 Uiso 1 1 calc R . . . .
C10 C 0.1431(4) 0.3219(3) 0.4076(2) 0.0235(8) Uani 1 1 d . . . . .
H10A H 0.2237 0.3490 0.3785 0.028 Uiso 1 1 calc R . . . .
H10B H 0.1259 0.2715 0.3787 0.028 Uiso 1 1 calc R . . . .
C42 C 0.1245(4) 0.2381(3) 0.8588(2) 0.0249(8) Uani 1 1 d . . . . .
H42A H 0.1314 0.2293 0.8059 0.030 Uiso 1 1 calc R . . . .
H42B H 0.1220 0.1751 0.8846 0.030 Uiso 1 1 calc R . . . .
C16 C -0.2772(4) 0.0073(3) 0.5014(2) 0.0258(9) Uani 1 1 d . . . . .
H16A H -0.1917 0.0063 0.4616 0.031 Uiso 1 1 calc R . . . .
H16B H -0.3210 -0.0474 0.4951 0.031 Uiso 1 1 calc R . . . .
C8 C -0.1174(4) 0.3633(3) 0.47091(19) 0.0223(8) Uani 1 1 d . . . . .
H8A H -0.2035 0.4170 0.4812 0.027 Uiso 1 1 calc R . . . .
H8B H -0.1435 0.3137 0.4446 0.027 Uiso 1 1 calc R . . . .
C6 C 0.4400(4) -0.0067(3) 0.7461(2) 0.0255(8) Uani 1 1 d . . . . .
H6 H 0.4309 0.0586 0.7575 0.031 Uiso 1 1 calc R . . . .
C40 C 0.2469(4) 0.2938(3) 0.9502(2) 0.0275(9) Uani 1 1 d . . . . .
H40A H 0.3309 0.3205 0.9551 0.033 Uiso 1 1 calc R . . . .
H40B H 0.2509 0.2330 0.9798 0.033 Uiso 1 1 calc R . . . .
C33 C -0.3828(4) 0.5814(2) 0.8985(2) 0.0234(8) Uani 1 1 d . . . . .
H33A H -0.3432 0.6404 0.8874 0.028 Uiso 1 1 calc R . . . .
H33B H -0.4198 0.5779 0.9519 0.028 Uiso 1 1 calc R . . . .
C21 C -0.6528(4) 0.4460(3) 0.6446(2) 0.0265(9) Uani 1 1 d . . . . .
H21A H -0.6705 0.4434 0.5943 0.032 Uiso 1 1 calc R . . . .
H21B H -0.7405 0.4355 0.6794 0.032 Uiso 1 1 calc R . . . .
C15 C -0.2297(4) -0.0032(3) 0.5750(2) 0.0269(9) Uani 1 1 d . . . . .
H15A H -0.1549 -0.0634 0.5765 0.032 Uiso 1 1 calc R . . . .
H15B H -0.3139 -0.0082 0.6143 0.032 Uiso 1 1 calc R . . . .
C30 C -0.3232(5) 0.2168(3) 1.0038(2) 0.0245(11) Uani 0.844(5) 1 d . . P A 1
H30A H -0.3988 0.2769 1.0040 0.029 Uiso 0.844(5) 1 calc R . P A 1
H30B H -0.2516 0.2273 1.0322 0.029 Uiso 0.844(5) 1 calc R . P A 1
C35 C -0.5656(4) 0.4971(3) 0.8708(2) 0.0257(9) Uani 1 1 d . . . . .
H35A H -0.6419 0.5010 0.8414 0.031 Uiso 1 1 calc R . . . .
H35B H -0.6105 0.4914 0.9231 0.031 Uiso 1 1 calc R . . . .
C28 C -0.2793(6) 0.0394(3) 1.0389(3) 0.0387(14) Uani 0.844(5) 1 d . . P A 1
H28A H -0.2090 0.0454 1.0696 0.046 Uiso 0.844(5) 1 calc R . P A 1
H28B H -0.3267 -0.0140 1.0597 0.046 Uiso 0.844(5) 1 calc R . P A 1
C43 C -0.0011(4) 0.7338(3) 0.7974(2) 0.0291(9) Uani 1 1 d . . . . .
H43 H 0.0079 0.7761 0.7522 0.035 Uiso 1 1 calc R . . . .
C30A C -0.392(3) 0.2026(17) 0.9619(13) 0.0245(11) Uani 0.156(5) 1 d . . P A 2
H30C H -0.4494 0.1816 0.9302 0.029 Uiso 0.156(5) 1 calc R . P A 2
H30D H -0.4346 0.2709 0.9739 0.029 Uiso 0.156(5) 1 calc R . P A 2
C28A C -0.331(3) 0.0228(19) 1.0011(17) 0.0387(14) Uani 0.156(5) 1 d . . P A 2
H28C H -0.3283 -0.0284 1.0400 0.046 Uiso 0.156(5) 1 calc R . P A 2
H28D H -0.3973 0.0127 0.9695 0.046 Uiso 0.156(5) 1 calc R . P A 2
C29 C -0.3934(5) 0.1330(3) 1.0397(2) 0.0406(12) Uani 1 1 d . . . . .
H29A H -0.4412 0.1486 1.0909 0.049 Uiso 0.844(5) 1 calc R . P A 1
H29B H -0.4687 0.1250 1.0128 0.049 Uiso 0.844(5) 1 calc R . P A 1
H29C H -0.4925 0.1396 1.0693 0.049 Uiso 0.156(5) 1 calc R . P A 2
H29D H -0.3274 0.1471 1.0700 0.049 Uiso 0.156(5) 1 calc R . P A 2
C26 C -0.1389(4) 0.0981(3) 0.9212(2) 0.0309(9) Uani 1 1 d . . . . .
H26A H -0.1041 0.0814 0.8691 0.037 Uiso 1 1 calc R . . . .
H26B H -0.0544 0.1053 0.9414 0.037 Uiso 1 1 calc R . . . .
C27 C -0.2008(6) 0.0171(3) 0.9621(3) 0.0501(14) Uani 1 1 d . . . . .
H27A H -0.2688 -0.0002 0.9345 0.060 Uiso 0.844(5) 1 calc R . P A 1
H27B H -0.1206 -0.0400 0.9637 0.060 Uiso 0.844(5) 1 calc R . P A 1
H27C H -0.1897 -0.0319 0.9252 0.060 Uiso 0.156(5) 1 calc R . P A 2
H27D H -0.1333 -0.0118 0.9955 0.060 Uiso 0.156(5) 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
Pt1 Cl4 2.2901(8) . ?
Pt1 Cl3 2.2971(9) . ?
Pt1 N1 2.097(3) . ?
Pt1 C1 1.882(3) . ?
Ru1 Cl2 2.3510(8) . ?
Ru1 Cl1 2.3517(8) . ?
Ru1 P1 2.4244(9) . ?
Ru1 P2 2.4489(9) . ?
Ru1 C1 1.679(3) . ?
P1 C19 1.856(3) . ?
P1 C13 1.847(3) . ?
P1 C7 1.852(3) . ?
P2 C37 1.847(3) . ?
P2 C25 1.851(3) . ?
P2 C31 1.865(3) . ?
Cl7 C43 1.760(4) . ?
Cl5 C43 1.758(4) . ?
Cl6 C43 1.738(4) . ?
N1 C2 1.341(4) . ?
N1 C6 1.361(5) . ?
C23 C24 1.529(4) . ?
C23 C22 1.524(5) . ?
C24 C19 1.538(4) . ?
C39 C38 1.514(5) . ?
C39 C40 1.524(5) . ?
C34 C33 1.524(5) . ?
C34 C35 1.507(5) . ?
C32 C31 1.528(4) . ?
C32 C33 1.517(5) . ?
C36 C31 1.536(5) . ?
C36 C35 1.525(5) . ?
C19 C20 1.532(4) . ?
C12 C11 1.528(5) . ?
C12 C7 1.531(5) . ?
C37 C38 1.538(5) . ?
C37 C42 1.523(5) . ?
C13 C14 1.526(5) . ?
C13 C18 1.538(5) . ?
C9 C10 1.508(5) . ?
C9 C8 1.527(5) . ?
C3 C2 1.382(5) . ?
C3 C4 1.362(6) . ?
C11 C10 1.521(5) . ?
C22 C21 1.523(5) . ?
C17 C18 1.532(5) . ?
C17 C16 1.515(5) . ?
C20 C21 1.527(5) . ?
C25 C30 1.511(5) . ?
C25 C30A 1.39(2) . ?
C25 C26 1.508(5) . ?
C5 C4 1.379(6) . ?
C5 C6 1.376(5) . ?
C14 C15 1.526(5) . ?
C7 C8 1.522(5) . ?
C41 C42 1.524(5) . ?
C41 C40 1.518(5) . ?
C16 C15 1.518(5) . ?
C30 C29 1.547(6) . ?
C28 C29 1.523(6) . ?
C28 C27 1.499(7) . ?
C30A C29 1.69(2) . ?
C28A C29 1.71(3) . ?
C28A C27 1.30(3) . ?
C26 C27 1.505(5) . ?

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
Cl4 Pt1 Cl3 175.44(4) . . ?
N1 Pt1 Cl4 88.46(8) . . ?
N1 Pt1 Cl3 90.54(8) . . ?
C1 Pt1 Cl4 91.08(10) . . ?
C1 Pt1 Cl3 90.53(10) . . ?
C1 Pt1 N1 171.87(13) . . ?
Cl2 Ru1 Cl1 159.67(3) . . ?
Cl2 Ru1 P1 89.29(3) . . ?
Cl2 Ru1 P2 86.76(3) . . ?
Cl1 Ru1 P1 87.82(3) . . ?
Cl1 Ru1 P2 90.05(3) . . ?
P1 Ru1 P2 162.69(3) . . ?
C1 Ru1 Cl2 100.15(11) . . ?
C1 Ru1 Cl1 100.18(11) . . ?
C1 Ru1 P1 97.37(11) . . ?
C1 Ru1 P2 99.91(11) . . ?
C19 P1 Ru1 110.33(11) . . ?
C13 P1 Ru1 113.40(11) . . ?
C13 P1 C19 103.39(15) . . ?
C13 P1 C7 111.92(15) . . ?
C7 P1 Ru1 113.47(11) . . ?
C7 P1 C19 103.36(15) . . ?
C37 P2 Ru1 115.42(11) . . ?
C37 P2 C25 111.24(17) . . ?
C37 P2 C31 103.53(15) . . ?
C25 P2 Ru1 113.61(13) . . ?
C25 P2 C31 104.80(15) . . ?
C31 P2 Ru1 107.04(11) . . ?
C2 N1 Pt1 122.9(3) . . ?
C2 N1 C6 117.7(3) . . ?
C6 N1 Pt1 119.2(2) . . ?
C22 C23 C24 111.0(3) . . ?
C23 C24 C19 109.9(3) . . ?
C38 C39 C40 110.8(3) . . ?
C35 C34 C33 110.6(3) . . ?
Ru1 C1 Pt1 172.9(2) . . ?
C33 C32 C31 111.2(3) . . ?
C35 C36 C31 111.9(3) . . ?
C24 C19 P1 113.4(2) . . ?
C20 C19 P1 113.9(2) . . ?
C20 C19 C24 110.0(3) . . ?
C11 C12 C7 110.9(3) . . ?
C38 C37 P2 114.7(2) . . ?
C42 C37 P2 115.1(2) . . ?
C42 C37 C38 110.5(3) . . ?
C14 C13 P1 113.8(2) . . ?
C14 C13 C18 110.8(3) . . ?
C18 C13 P1 115.9(2) . . ?
C10 C9 C8 111.3(3) . . ?
C39 C38 C37 110.0(3) . . ?
C4 C3 C2 119.3(4) . . ?
C10 C11 C12 111.1(3) . . ?
C21 C22 C23 110.6(3) . . ?
C16 C17 C18 111.2(3) . . ?
C21 C20 C19 111.4(3) . . ?
C30 C25 P2 119.2(3) . . ?
C30A C25 P2 123.3(10) . . ?
C30A C25 C26 123.3(10) . . ?
C26 C25 P2 112.4(2) . . ?
C26 C25 C30 112.6(3) . . ?
C6 C5 C4 118.9(4) . . ?
N1 C2 C3 122.4(4) . . ?
C3 C4 C5 119.5(4) . . ?
C32 C31 P2 115.3(2) . . ?
C32 C31 C36 109.8(3) . . ?
C36 C31 P2 109.1(2) . . ?
C13 C14 C15 110.9(3) . . ?
C12 C7 P1 112.6(2) . . ?
C8 C7 P1 116.5(2) . . ?
C8 C7 C12 109.7(3) . . ?
C40 C41 C42 111.7(3) . . ?
C17 C18 C13 109.7(3) . . ?
C9 C10 C11 110.7(3) . . ?
C37 C42 C41 110.3(3) . . ?
C17 C16 C15 110.1(3) . . ?
C7 C8 C9 111.1(3) . . ?
N1 C6 C5 122.2(4) . . ?
C41 C40 C39 111.1(3) . . ?
C32 C33 C34 111.7(3) . . ?
C22 C21 C20 111.3(3) . . ?
C16 C15 C14 111.7(3) . . ?
C25 C30 C29 109.7(3) . . ?
C34 C35 C36 111.6(3) . . ?
C27 C28 C29 110.3(4) . . ?
Cl5 C43 Cl7 110.0(2) . . ?
Cl6 C43 Cl7 111.1(2) . . ?
Cl6 C43 Cl5 110.5(2) . . ?
C25 C30A C29 108.0(15) . . ?
C27 C28A C29 110(2) . . ?
C28 C29 C30 110.6(4) . . ?
C30A C29 C28A 98.6(13) . . ?
C27 C26 C25 112.5(3) . . ?
C28 C27 C26 114.7(4) . . ?
C28A C27 C26 127.3(12) . . ?

_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_d8v448_0m-1
_database_code_depnum_ccdc_archive 'CCDC 1403007'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_date             2015-05-24
_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         'C37 H66 Cl5 P2 Pd Ru, C36 H30 N P2'
_chemical_formula_sum            'C73 H96 Cl5 N P4 Pd Ru'
_chemical_formula_weight         1496.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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                   11.5671(14)
_cell_length_b                   13.5147(13)
_cell_length_c                   24.091(3)
_cell_angle_alpha                76.202(4)
_cell_angle_beta                 88.744(4)
_cell_angle_gamma                72.724(4)
_cell_volume                     3487.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    122.4
_cell_measurement_theta_max      29.845
_cell_measurement_theta_min      2.472
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0815 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.9559.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear brownish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.132
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            110647
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_min         2.352
_diffrn_ambient_temperature      122.4
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                14252
_reflns_number_total             22216
_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         1.321
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         22216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.025
_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)+(0.0280P)²+0.9710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C2(H2), C32(H32), C20(H20), C14(H14), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C19(H19A,H19B), C24(H24A,H24B), C3(H3A,H3B), C4(H4A,H4B),
 C37(H37A,H37B), C13(H13A,H13B), C34(H34A,H34B), C25(H25A,H25B), C12(H12A,H12B),
  C6(H6A,H6B), C33(H33A,H33B), C23(H23A,H23B), C29(H29A,H29B), C16(H16A,H16B),
 C15(H15A,H15B), C35(H35A,H35B), C27(H27A,H27B), C11(H11A,H11B), C17(H17A,H17B),
  C5(H5A,H5B), C21(H21A,H21B), C18(H18A,H18B), C7(H7A,H7B), C31(H31A,H31B),
 C10(H10A,H10B), C28(H28A,H28B), C9(H9A,H9B), C30(H30A,H30B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C72(H72), C63(H63), C49(H49), C61(H61), C67(H67), C43(H43), C64(H64),
 C69(H69), C47(H47), C45(H45), C70(H70), C40(H40), C66(H66), C55(H55), C59(H59),
  C73(H73), C57(H57), C60(H60), C71(H71), C48(H48), C42(H42), C51(H51),
 C41(H41), C39(H39), C46(H46), C58(H58), C54(H54), C53(H53), C65(H65), C52(H52)
;
_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
Pd1 Pd 0.47244(2) 0.59787(2) 0.71992(2) 0.01304(5) Uani 1 1 d . . . . .
Ru1 Ru 0.62730(2) 0.42055(2) 0.84796(2) 0.00902(5) Uani 1 1 d . . . . .
Cl3 Cl 0.81646(5) 0.35059(4) 0.81097(2) 0.01291(11) Uani 1 1 d . . . . .
P1 P 0.57751(5) 0.26846(5) 0.83007(3) 0.01155(12) Uani 1 1 d . . . . .
Cl2 Cl 0.65684(6) 0.54136(5) 0.68049(3) 0.02236(14) Uani 1 1 d . . . . .
P2 P 0.70820(5) 0.54246(4) 0.88281(3) 0.00998(12) Uani 1 1 d . . . . .
Cl4 Cl 0.29225(5) 0.64950(5) 0.76358(3) 0.02184(14) Uani 1 1 d . . . . .
P3 P 1.05221(5) 0.29385(5) 0.58706(3) 0.01254(13) Uani 1 1 d . . . . .
Cl1 Cl 0.49101(5) 0.43096(4) 0.92144(3) 0.01535(12) Uani 1 1 d . . . . .
P4 P 1.11324(6) 0.06063(5) 0.65379(3) 0.01607(14) Uani 1 1 d . . . . .
Cl5 Cl 0.38255(6) 0.69941(5) 0.63082(3) 0.02968(16) Uani 1 1 d . . . . .
C1 C 0.5501(2) 0.50870(17) 0.79026(10) 0.0130(5) Uani 1 1 d . . . . .
C26 C 0.5946(2) 0.64706(17) 0.90913(10) 0.0133(5) Uani 1 1 d . . . . .
H26 H 0.5626 0.6078 0.9436 0.016 Uiso 1 1 calc R . . . .
C2 C 0.6914(2) 0.15257(17) 0.87713(10) 0.0134(5) Uani 1 1 d . . . . .
H2 H 0.7681 0.1426 0.8563 0.016 Uiso 1 1 calc R . . . .
C36 C 0.8368(2) 0.38196(19) 1.05236(10) 0.0182(5) Uani 1 1 d . . . . .
H36A H 0.8661 0.4382 1.0617 0.022 Uiso 1 1 calc R . . . .
H36B H 0.7942 0.3533 1.0855 0.022 Uiso 1 1 calc R . . . .
C19 C 0.3237(2) 0.36601(18) 0.82836(11) 0.0162(5) Uani 1 1 d . . . . .
H19A H 0.3477 0.4253 0.8372 0.019 Uiso 1 1 calc R . . . .
H19B H 0.3113 0.3806 0.7863 0.019 Uiso 1 1 calc R . . . .
C24 C 0.9780(2) 0.6737(2) 0.80526(11) 0.0197(5) Uani 1 1 d . . . . .
H24A H 1.0394 0.6987 0.8211 0.024 Uiso 1 1 calc R . . . .
H24B H 1.0213 0.6113 0.7902 0.024 Uiso 1 1 calc R . . . .
C72 C 1.0254(2) 0.46732(19) 0.70543(11) 0.0218(6) Uani 1 1 d . . . . .
H72 H 0.9813 0.4751 0.7387 0.026 Uiso 1 1 calc R . . . .
C63 C 1.2854(2) 0.24050(19) 0.55154(11) 0.0204(6) Uani 1 1 d . . . . .
H63 H 1.3074 0.2110 0.5911 0.024 Uiso 1 1 calc R . . . .
C49 C 1.1255(2) -0.08034(19) 0.75947(12) 0.0231(6) Uani 1 1 d . . . . .
H49 H 1.1597 -0.1351 0.7402 0.028 Uiso 1 1 calc R . . . .
C68 C 1.0698(2) 0.38968(17) 0.62447(10) 0.0131(5) Uani 1 1 d . . . . .
C61 C 0.8806(2) 0.2844(2) 0.51297(11) 0.0230(6) Uani 1 1 d . . . . .
H61 H 0.9437 0.2276 0.5043 0.028 Uiso 1 1 calc R . . . .
C67 C 1.1325(2) 0.32987(18) 0.47509(11) 0.0183(5) Uani 1 1 d . . . . .
H67 H 1.0498 0.3631 0.4622 0.022 Uiso 1 1 calc R . . . .
C43 C 0.9128(2) 0.0508(2) 0.59898(12) 0.0243(6) Uani 1 1 d . . . . .
H43 H 0.8814 0.1243 0.5987 0.029 Uiso 1 1 calc R . . . .
C64 C 1.3746(2) 0.2373(2) 0.51223(12) 0.0254(6) Uani 1 1 d . . . . .
H64 H 1.4576 0.2069 0.5249 0.030 Uiso 1 1 calc R . . . .
C56 C 0.9043(2) 0.33996(19) 0.55114(10) 0.0166(5) Uani 1 1 d . . . . .
C3 C 0.6684(2) 0.04275(17) 0.89180(11) 0.0182(5) Uani 1 1 d . . . . .
H3A H 0.5979 0.0454 0.9160 0.022 Uiso 1 1 calc R . . . .
H3B H 0.6496 0.0250 0.8562 0.022 Uiso 1 1 calc R . . . .
C4 C 0.7802(2) -0.04341(18) 0.92350(12) 0.0215(6) Uani 1 1 d . . . . .
H4A H 0.7641 -0.1133 0.9328 0.026 Uiso 1 1 calc R . . . .
H4B H 0.8495 -0.0485 0.8984 0.026 Uiso 1 1 calc R . . . .
C32 C 0.8128(2) 0.47159(17) 0.94692(10) 0.0122(5) Uani 1 1 d . . . . .
H32 H 0.8472 0.5255 0.9565 0.015 Uiso 1 1 calc R . . . .
C62 C 1.1634(2) 0.28667(18) 0.53354(10) 0.0155(5) Uani 1 1 d . . . . .
C37 C 0.7487(2) 0.43047(19) 0.99979(10) 0.0173(5) Uani 1 1 d . . . . .
H37A H 0.6813 0.4902 1.0072 0.021 Uiso 1 1 calc R . . . .
H37B H 0.7139 0.3758 0.9925 0.021 Uiso 1 1 calc R . . . .
C20 C 0.8006(2) 0.60342(17) 0.82916(10) 0.0127(5) Uani 1 1 d . . . . .
H20 H 0.8448 0.5460 0.8101 0.015 Uiso 1 1 calc R . . . .
C69 C 1.1511(2) 0.44789(18) 0.60722(11) 0.0168(5) Uani 1 1 d . . . . .
H69 H 1.1929 0.4426 0.5731 0.020 Uiso 1 1 calc R . . . .
C13 C 0.4975(2) 0.3232(2) 0.71301(10) 0.0196(5) Uani 1 1 d . . . . .
H13A H 0.4297 0.2920 0.7203 0.023 Uiso 1 1 calc R . . . .
H13B H 0.4691 0.3970 0.7182 0.023 Uiso 1 1 calc R . . . .
C34 C 1.0089(2) 0.33252(19) 0.98933(11) 0.0176(5) Uani 1 1 d . . . . .
H34A H 1.0762 0.2724 0.9822 0.021 Uiso 1 1 calc R . . . .
H34B H 1.0439 0.3871 0.9966 0.021 Uiso 1 1 calc R . . . .
C47 C 1.0599(2) -0.0267(2) 0.84565(12) 0.0239(6) Uani 1 1 d . . . . .
H47 H 1.0502 -0.0450 0.8857 0.029 Uiso 1 1 calc R . . . .
C45 C 1.0422(2) 0.10656(19) 0.75760(11) 0.0188(5) Uani 1 1 d . . . . .
H45 H 1.0192 0.1794 0.7371 0.023 Uiso 1 1 calc R . . . .
C50 C 1.2707(2) 0.00376(19) 0.64241(13) 0.0255(6) Uani 1 1 d . . . . .
N1 N 1.06601(18) 0.18540(15) 0.63245(9) 0.0164(4) Uani 1 1 d . . . . .
C70 C 1.1711(2) 0.51380(19) 0.64009(11) 0.0209(6) Uani 1 1 d . . . . .
H70 H 1.2277 0.5525 0.6288 0.025 Uiso 1 1 calc R . . . .
C25 C 0.8988(2) 0.63954(19) 0.85297(10) 0.0159(5) Uani 1 1 d . . . . .
H25A H 0.8603 0.7001 0.8703 0.019 Uiso 1 1 calc R . . . .
H25B H 0.9496 0.5802 0.8832 0.019 Uiso 1 1 calc R . . . .
C12 C 0.5358(3) 0.3257(2) 0.65161(11) 0.0289(6) Uani 1 1 d . . . . .
H12A H 0.4650 0.3663 0.6247 0.035 Uiso 1 1 calc R . . . .
H12B H 0.5984 0.3631 0.6433 0.035 Uiso 1 1 calc R . . . .
C6 C 0.8293(2) 0.09281(18) 0.96650(11) 0.0209(6) Uani 1 1 d . . . . .
H6A H 0.8418 0.1099 1.0032 0.025 Uiso 1 1 calc R . . . .
H6B H 0.9026 0.0931 0.9445 0.025 Uiso 1 1 calc R . . . .
C40 C 1.0023(3) -0.1637(2) 0.60168(12) 0.0303(7) Uani 1 1 d . . . . .
H40 H 1.0321 -0.2379 0.6033 0.036 Uiso 1 1 calc R . . . .
C33 C 0.9210(2) 0.38117(18) 0.93628(10) 0.0139(5) Uani 1 1 d . . . . .
H33A H 0.9641 0.4094 0.9032 0.017 Uiso 1 1 calc R . . . .
H33B H 0.8915 0.3250 0.9270 0.017 Uiso 1 1 calc R . . . .
C23 C 0.9037(2) 0.7625(2) 0.75653(11) 0.0259(6) Uani 1 1 d . . . . .
H23A H 0.9572 0.7789 0.7253 0.031 Uiso 1 1 calc R . . . .
H23B H 0.8680 0.8278 0.7704 0.031 Uiso 1 1 calc R . . . .
C66 C 1.2222(3) 0.3242(2) 0.43598(12) 0.0238(6) Uani 1 1 d . . . . .
H66 H 1.2008 0.3519 0.3962 0.029 Uiso 1 1 calc R . . . .
C55 C 1.3051(3) -0.0135(2) 0.58924(14) 0.0333(7) Uani 1 1 d . . . . .
H55 H 1.2450 -0.0016 0.5601 0.040 Uiso 1 1 calc R . . . .
C59 C 0.6737(3) 0.3953(2) 0.50053(12) 0.0309(7) Uani 1 1 d . . . . .
H59 H 0.5948 0.4148 0.4829 0.037 Uiso 1 1 calc R . . . .
C29 C 0.4440(2) 0.85981(19) 0.91852(13) 0.0272(6) Uani 1 1 d . . . . .
H29A H 0.4692 0.9068 0.8855 0.033 Uiso 1 1 calc R . . . .
H29B H 0.3818 0.9055 0.9381 0.033 Uiso 1 1 calc R . . . .
C73 C 1.0066(2) 0.40072(18) 0.67342(10) 0.0164(5) Uani 1 1 d . . . . .
H73 H 0.9500 0.3622 0.6850 0.020 Uiso 1 1 calc R . . . .
C44 C 1.0926(2) 0.02640(18) 0.72942(11) 0.0157(5) Uani 1 1 d . . . . .
C14 C 0.4255(2) 0.25976(17) 0.85027(10) 0.0137(5) Uani 1 1 d . . . . .
H14 H 0.4273 0.2456 0.8930 0.016 Uiso 1 1 calc R . . . .
C16 C 0.2705(2) 0.16175(19) 0.86485(12) 0.0222(6) Uani 1 1 d . . . . .
H16A H 0.2856 0.1441 0.9069 0.027 Uiso 1 1 calc R . . . .
H16B H 0.2455 0.1036 0.8552 0.027 Uiso 1 1 calc R . . . .
C57 C 0.8116(2) 0.42227(19) 0.56414(11) 0.0196(5) Uani 1 1 d . . . . .
H57 H 0.8269 0.4598 0.5905 0.023 Uiso 1 1 calc R . . . .
C15 C 0.3867(2) 0.16900(18) 0.83565(11) 0.0170(5) Uani 1 1 d . . . . .
H15A H 0.3733 0.1830 0.7937 0.020 Uiso 1 1 calc R . . . .
H15B H 0.4516 0.1004 0.8488 0.020 Uiso 1 1 calc R . . . .
C35 C 0.9445(2) 0.29258(18) 1.04158(11) 0.0191(5) Uani 1 1 d . . . . .
H35A H 1.0020 0.2645 1.0755 0.023 Uiso 1 1 calc R . . . .
H35B H 0.9160 0.2334 1.0357 0.023 Uiso 1 1 calc R . . . .
C27 C 0.6477(2) 0.72299(18) 0.93100(11) 0.0165(5) Uani 1 1 d . . . . .
H27A H 0.7164 0.6807 0.9589 0.020 Uiso 1 1 calc R . . . .
H27B H 0.6790 0.7663 0.8986 0.020 Uiso 1 1 calc R . . . .
C11 C 0.5861(3) 0.2136(2) 0.64244(12) 0.0351(7) Uani 1 1 d . . . . .
H11A H 0.5205 0.1796 0.6458 0.042 Uiso 1 1 calc R . . . .
H11B H 0.6158 0.2180 0.6033 0.042 Uiso 1 1 calc R . . . .
C60 C 0.7656(3) 0.3121(2) 0.48770(12) 0.0303(7) Uani 1 1 d . . . . .
H60 H 0.7495 0.2743 0.4617 0.036 Uiso 1 1 calc R . . . .
C17 C 0.2065(2) 0.3601(2) 0.85641(12) 0.0226(6) Uani 1 1 d . . . . .
H17A H 0.1415 0.4276 0.8408 0.027 Uiso 1 1 calc R . . . .
H17B H 0.2172 0.3519 0.8981 0.027 Uiso 1 1 calc R . . . .
C8 C 0.6050(2) 0.25624(19) 0.75572(11) 0.0177(5) Uani 1 1 d . . . . .
H8 H 0.6719 0.2884 0.7438 0.021 Uiso 1 1 calc R . . . .
C38 C 1.0290(2) -0.00624(19) 0.62160(11) 0.0194(5) Uani 1 1 d . . . . .
C5 C 0.8131(2) -0.01848(19) 0.97855(12) 0.0260(6) Uani 1 1 d . . . . .
H5A H 0.8893 -0.0725 0.9965 0.031 Uiso 1 1 calc R . . . .
H5B H 0.7483 -0.0225 1.0057 0.031 Uiso 1 1 calc R . . . .
C71 C 1.1089(2) 0.52287(19) 0.68890(11) 0.0224(6) Uani 1 1 d . . . . .
H71 H 1.1232 0.5674 0.7114 0.027 Uiso 1 1 calc R . . . .
C21 C 0.7235(2) 0.69493(18) 0.78127(10) 0.0172(5) Uani 1 1 d . . . . .
H21A H 0.6609 0.6712 0.7655 0.021 Uiso 1 1 calc R . . . .
H21B H 0.6818 0.7566 0.7972 0.021 Uiso 1 1 calc R . . . .
C18 C 0.1683(2) 0.2668(2) 0.84626(13) 0.0250(6) Uani 1 1 d . . . . .
H18A H 0.1462 0.2800 0.8051 0.030 Uiso 1 1 calc R . . . .
H18B H 0.0960 0.2613 0.8681 0.030 Uiso 1 1 calc R . . . .
C7 C 0.7199(2) 0.17828(18) 0.93293(10) 0.0160(5) Uani 1 1 d . . . . .
H7A H 0.7360 0.2482 0.9240 0.019 Uiso 1 1 calc R . . . .
H7B H 0.6485 0.1839 0.9568 0.019 Uiso 1 1 calc R . . . .
C31 C 0.4831(2) 0.70955(19) 0.86828(11) 0.0192(5) Uani 1 1 d . . . . .
H31A H 0.5080 0.7515 0.8331 0.023 Uiso 1 1 calc R . . . .
H31B H 0.4464 0.6591 0.8573 0.023 Uiso 1 1 calc R . . . .
C10 C 0.6890(3) 0.1455(2) 0.68578(13) 0.0351(7) Uani 1 1 d . . . . .
H10A H 0.7586 0.1745 0.6791 0.042 Uiso 1 1 calc R . . . .
H10B H 0.7156 0.0719 0.6803 0.042 Uiso 1 1 calc R . . . .
C28 C 0.5524(2) 0.79714(19) 0.95955(11) 0.0209(6) Uani 1 1 d . . . . .
H28A H 0.5261 0.7545 0.9940 0.025 Uiso 1 1 calc R . . . .
H28B H 0.5882 0.8471 0.9718 0.025 Uiso 1 1 calc R . . . .
C48 C 1.1082(2) -0.1063(2) 0.81750(12) 0.0263(6) Uani 1 1 d . . . . .
H48 H 1.1296 -0.1791 0.8380 0.032 Uiso 1 1 calc R . . . .
C42 C 0.8417(3) 0.0014(2) 0.57679(13) 0.0329(7) Uani 1 1 d . . . . .
H42 H 0.7625 0.0410 0.5607 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6518(2) 0.1419(2) 0.74738(12) 0.0248(6) Uani 1 1 d . . . . .
H9A H 0.7223 0.0999 0.7743 0.030 Uiso 1 1 calc R . . . .
H9B H 0.5874 0.1066 0.7556 0.030 Uiso 1 1 calc R . . . .
C51 C 1.3591(3) -0.0137(2) 0.68508(16) 0.0390(8) Uani 1 1 d . . . . .
H51 H 1.3366 -0.0020 0.7217 0.047 Uiso 1 1 calc R . . . .
C41 C 0.8875(3) -0.1064(2) 0.57820(14) 0.0365(8) Uani 1 1 d . . . . .
H41 H 0.8395 -0.1408 0.5630 0.044 Uiso 1 1 calc R . . . .
C39 C 1.0750(3) -0.1148(2) 0.62286(11) 0.0252(6) Uani 1 1 d . . . . .
H39 H 1.1549 -0.1544 0.6380 0.030 Uiso 1 1 calc R . . . .
C30 C 0.3902(2) 0.7845(2) 0.89731(13) 0.0268(6) Uani 1 1 d . . . . .
H30A H 0.3208 0.8271 0.8698 0.032 Uiso 1 1 calc R . . . .
H30B H 0.3592 0.7417 0.9301 0.032 Uiso 1 1 calc R . . . .
C46 C 1.0254(2) 0.0797(2) 0.81596(11) 0.0208(6) Uani 1 1 d . . . . .
H46 H 0.9904 0.1340 0.8354 0.025 Uiso 1 1 calc R . . . .
C22 C 0.8025(2) 0.7291(2) 0.73363(11) 0.0232(6) Uani 1 1 d . . . . .
H22A H 0.7516 0.7897 0.7040 0.028 Uiso 1 1 calc R . . . .
H22B H 0.8386 0.6692 0.7155 0.028 Uiso 1 1 calc R . . . .
C58 C 0.6964(2) 0.4495(2) 0.53850(12) 0.0277(6) Uani 1 1 d . . . . .
H58 H 0.6329 0.5059 0.5473 0.033 Uiso 1 1 calc R . . . .
C54 C 1.4274(3) -0.0481(2) 0.57840(17) 0.0468(10) Uani 1 1 d . . . . .
H54 H 1.4509 -0.0597 0.5419 0.056 Uiso 1 1 calc R . . . .
C53 C 1.5142(3) -0.0656(3) 0.6207(2) 0.0543(11) Uani 1 1 d . . . . .
H53 H 1.5976 -0.0895 0.6133 0.065 Uiso 1 1 calc R . . . .
C65 C 1.3427(3) 0.2786(2) 0.45438(12) 0.0271(6) Uani 1 1 d . . . . .
H65 H 1.4039 0.2755 0.4273 0.032 Uiso 1 1 calc R . . . .
C52 C 1.4814(3) -0.0488(3) 0.67323(19) 0.0555(11) Uani 1 1 d . . . . .
H52 H 1.5423 -0.0611 0.7021 0.067 Uiso 1 1 calc R . . . .


_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 Cl2 2.3076(7) . ?
Pd1 Cl4 2.3081(7) . ?
Pd1 Cl5 2.3276(7) . ?
Pd1 C1 1.892(2) . ?
Ru1 Cl3 2.3586(6) . ?
Ru1 P1 2.4246(6) . ?
Ru1 P2 2.4300(6) . ?
Ru1 Cl1 2.3461(6) . ?
Ru1 C1 1.668(2) . ?
P1 C2 1.862(2) . ?
P1 C14 1.844(2) . ?
P1 C8 1.850(2) . ?
P2 C26 1.848(2) . ?
P2 C32 1.859(2) . ?
P2 C20 1.856(2) . ?
P3 C68 1.803(2) . ?
P3 C56 1.800(2) . ?
P3 C62 1.800(2) . ?
P3 N1 1.573(2) . ?
P4 C50 1.797(3) . ?
P4 N1 1.568(2) . ?
P4 C44 1.799(3) . ?
P4 C38 1.805(3) . ?
C26 C27 1.534(3) . ?
C26 C31 1.535(3) . ?
C2 C3 1.542(3) . ?
C2 C7 1.532(3) . ?
C36 C37 1.529(3) . ?
C36 C35 1.523(3) . ?
C19 C14 1.546(3) . ?
C19 C17 1.517(3) . ?
C24 C25 1.525(3) . ?
C24 C23 1.522(4) . ?
C72 C73 1.381(3) . ?
C72 C71 1.388(4) . ?
C63 C64 1.384(4) . ?
C63 C62 1.394(3) . ?
C49 C44 1.392(3) . ?
C49 C48 1.383(4) . ?
C68 C69 1.395(3) . ?
C68 C73 1.389(3) . ?
C61 C56 1.395(3) . ?
C61 C60 1.383(4) . ?
C67 C62 1.399(3) . ?
C67 C66 1.384(4) . ?
C43 C38 1.384(4) . ?
C43 C42 1.386(4) . ?
C64 C65 1.385(4) . ?
C56 C57 1.388(3) . ?
C3 C4 1.528(3) . ?
C4 C5 1.526(4) . ?
C32 C37 1.532(3) . ?
C32 C33 1.534(3) . ?
C20 C25 1.532(3) . ?
C20 C21 1.538(3) . ?
C69 C70 1.393(3) . ?
C13 C12 1.530(3) . ?
C13 C8 1.539(3) . ?
C34 C33 1.536(3) . ?
C34 C35 1.518(4) . ?
C47 C48 1.379(4) . ?
C47 C46 1.386(3) . ?
C45 C44 1.390(3) . ?
C45 C46 1.390(4) . ?
C50 C55 1.385(4) . ?
C50 C51 1.395(4) . ?
C70 C71 1.377(4) . ?
C12 C11 1.521(4) . ?
C6 C5 1.529(3) . ?
C6 C7 1.524(3) . ?
C40 C41 1.377(4) . ?
C40 C39 1.384(4) . ?
C23 C22 1.529(4) . ?
C66 C65 1.380(4) . ?
C55 C54 1.393(4) . ?
C59 C60 1.391(4) . ?
C59 C58 1.374(4) . ?
C29 C28 1.513(4) . ?
C29 C30 1.524(4) . ?
C14 C15 1.540(3) . ?
C16 C15 1.522(3) . ?
C16 C18 1.528(3) . ?
C57 C58 1.389(3) . ?
C27 C28 1.527(3) . ?
C11 C10 1.516(4) . ?
C17 C18 1.526(3) . ?
C8 C9 1.539(3) . ?
C38 C39 1.397(3) . ?
C21 C22 1.522(3) . ?
C31 C30 1.526(3) . ?
C10 C9 1.530(4) . ?
C42 C41 1.387(4) . ?
C51 C52 1.398(4) . ?
C54 C53 1.375(5) . ?
C53 C52 1.365(5) . ?

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 Pd1 Cl4 177.26(2) . . ?
Cl2 Pd1 Cl5 91.28(3) . . ?
Cl4 Pd1 Cl5 91.46(3) . . ?
C1 Pd1 Cl2 86.26(7) . . ?
C1 Pd1 Cl4 90.99(7) . . ?
C1 Pd1 Cl5 176.60(7) . . ?
Cl3 Ru1 P1 85.81(2) . . ?
Cl3 Ru1 P2 89.68(2) . . ?
P1 Ru1 P2 166.99(2) . . ?
Cl1 Ru1 Cl3 153.20(2) . . ?
Cl1 Ru1 P1 90.96(2) . . ?
Cl1 Ru1 P2 87.57(2) . . ?
C1 Ru1 Cl3 101.82(8) . . ?
C1 Ru1 P1 95.81(8) . . ?
C1 Ru1 P2 97.06(8) . . ?
C1 Ru1 Cl1 104.97(8) . . ?
C2 P1 Ru1 102.99(7) . . ?
C14 P1 Ru1 115.46(8) . . ?
C14 P1 C2 107.83(11) . . ?
C14 P1 C8 111.19(11) . . ?
C8 P1 Ru1 111.95(8) . . ?
C8 P1 C2 106.61(11) . . ?
C26 P2 Ru1 115.07(7) . . ?
C26 P2 C32 102.35(10) . . ?
C26 P2 C20 110.32(11) . . ?
C32 P2 Ru1 111.38(7) . . ?
C20 P2 Ru1 111.79(8) . . ?
C20 P2 C32 105.09(10) . . ?
C56 P3 C68 110.03(11) . . ?
C56 P3 C62 108.10(11) . . ?
C62 P3 C68 106.78(11) . . ?
N1 P3 C68 108.00(11) . . ?
N1 P3 C56 109.34(11) . . ?
N1 P3 C62 114.52(11) . . ?
C50 P4 C44 108.09(13) . . ?
C50 P4 C38 107.16(12) . . ?
N1 P4 C50 114.02(11) . . ?
N1 P4 C44 107.77(11) . . ?
N1 P4 C38 113.21(12) . . ?
C44 P4 C38 106.22(11) . . ?
Ru1 C1 Pd1 173.50(15) . . ?
C27 C26 P2 114.18(16) . . ?
C27 C26 C31 111.04(18) . . ?
C31 C26 P2 115.02(16) . . ?
C3 C2 P1 118.93(16) . . ?
C7 C2 P1 111.28(15) . . ?
C7 C2 C3 108.57(19) . . ?
C35 C36 C37 110.9(2) . . ?
C17 C19 C14 110.35(19) . . ?
C23 C24 C25 111.9(2) . . ?
C73 C72 C71 119.8(2) . . ?
C64 C63 C62 120.5(2) . . ?
C48 C49 C44 119.7(2) . . ?
C69 C68 P3 121.20(19) . . ?
C73 C68 P3 119.23(17) . . ?
C73 C68 C69 119.4(2) . . ?
C60 C61 C56 120.1(2) . . ?
C66 C67 C62 120.0(2) . . ?
C38 C43 C42 120.5(2) . . ?
C63 C64 C65 119.9(3) . . ?
C61 C56 P3 118.16(19) . . ?
C57 C56 P3 121.84(19) . . ?
C57 C56 C61 119.8(2) . . ?
C4 C3 C2 110.21(19) . . ?
C5 C4 C3 111.3(2) . . ?
C37 C32 P2 113.28(16) . . ?
C37 C32 C33 110.19(19) . . ?
C33 C32 P2 113.52(16) . . ?
C63 C62 P3 118.35(19) . . ?
C63 C62 C67 119.0(2) . . ?
C67 C62 P3 122.56(19) . . ?
C36 C37 C32 110.96(19) . . ?
C25 C20 P2 116.09(16) . . ?
C25 C20 C21 109.53(18) . . ?
C21 C20 P2 113.13(16) . . ?
C70 C69 C68 119.8(2) . . ?
C12 C13 C8 110.2(2) . . ?
C35 C34 C33 111.0(2) . . ?
C48 C47 C46 120.5(3) . . ?
C46 C45 C44 119.7(2) . . ?
C55 C50 P4 119.7(2) . . ?
C55 C50 C51 119.7(3) . . ?
C51 C50 P4 120.3(2) . . ?
P4 N1 P3 153.08(14) . . ?
C71 C70 C69 120.0(2) . . ?
C24 C25 C20 110.2(2) . . ?
C11 C12 C13 111.5(2) . . ?
C7 C6 C5 111.9(2) . . ?
C41 C40 C39 121.0(3) . . ?
C32 C33 C34 110.69(19) . . ?
C24 C23 C22 110.6(2) . . ?
C65 C66 C67 120.4(3) . . ?
C50 C55 C54 120.2(3) . . ?
C58 C59 C60 120.3(3) . . ?
C28 C29 C30 110.6(2) . . ?
C72 C73 C68 120.5(2) . . ?
C49 C44 P4 119.9(2) . . ?
C45 C44 P4 119.92(18) . . ?
C45 C44 C49 120.1(2) . . ?
C19 C14 P1 113.27(16) . . ?
C15 C14 P1 117.14(16) . . ?
C15 C14 C19 108.64(18) . . ?
C15 C16 C18 111.3(2) . . ?
C56 C57 C58 119.7(2) . . ?
C16 C15 C14 109.6(2) . . ?
C34 C35 C36 110.9(2) . . ?
C28 C27 C26 111.32(19) . . ?
C10 C11 C12 111.4(2) . . ?
C61 C60 C59 119.7(3) . . ?
C19 C17 C18 111.7(2) . . ?
C13 C8 P1 113.61(17) . . ?
C13 C8 C9 110.3(2) . . ?
C9 C8 P1 116.28(18) . . ?
C43 C38 P4 118.28(18) . . ?
C43 C38 C39 120.0(2) . . ?
C39 C38 P4 121.6(2) . . ?
C4 C5 C6 111.0(2) . . ?
C70 C71 C72 120.4(2) . . ?
C22 C21 C20 110.7(2) . . ?
C17 C18 C16 111.1(2) . . ?
C6 C7 C2 111.63(19) . . ?
C30 C31 C26 110.0(2) . . ?
C11 C10 C9 112.1(2) . . ?
C29 C28 C27 110.5(2) . . ?
C47 C48 C49 120.2(2) . . ?
C43 C42 C41 119.4(3) . . ?
C10 C9 C8 109.7(2) . . ?
C50 C51 C52 119.1(3) . . ?
C40 C41 C42 120.1(3) . . ?
C40 C39 C38 119.0(3) . . ?
C29 C30 C31 112.0(2) . . ?
C47 C46 C45 119.7(2) . . ?
C21 C22 C23 111.3(2) . . ?
C59 C58 C57 120.4(3) . . ?
C53 C54 C55 119.8(3) . . ?
C52 C53 C54 120.5(3) . . ?
C66 C65 C64 120.1(2) . . ?
C53 C52 C51 120.7(4) . . ?

_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_d8v742_0m-1
_database_code_depnum_ccdc_archive 'CCDC 1403008'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_date             2015-05-25
_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         
'C75 H132 Cl5 Ir O P4 Ru2, 2(C H Cl3), C4 H10 O'
_chemical_formula_sum            'C81 H144 Cl11 Ir O2 P4 Ru2'
_chemical_formula_weight         2058.12
_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'
Ir Ir -1.4442 7.9887 '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'

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

_cell_length_a                   13.8110(18)
_cell_length_b                   40.893(6)
_cell_length_c                   16.343(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.877(5)
_cell_angle_gamma                90
_cell_volume                     9143(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    122.4
_cell_measurement_theta_max      27.698
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0787 before and 0.0708 after correction. The Ratio of minimum to maximum transmission is 0.9335. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.072
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0561
_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       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71347
_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         26.371
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_temperature      122.4
_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                7077
_reflns_number_total             9355
_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, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         9355
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.021
_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)+(0.0190P)²+26.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0752
_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(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
Uanis(C19A) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.2
3. Others
 Sof(H18C)=Sof(H18D)=Sof(H16A)=Sof(H20C)=Sof(H20D)=Sof(C17A)=Sof(H17C)=
 Sof(H17D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(H16)=Sof(H20A)=Sof(H20B)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=FVAR(1)
 Fixed Sof: Cl1(0.5) C3(0.5) O1(0.5)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C10(H10), C40(H40), C28(H28), C16(H16), C16(H16A), C22(H22), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C7(H7A,H7B), C15(H15A,H15B), C31(H31A,H31B), C30(H30A,H30B),
 C25(H25A,H25B), C29(H29A,H29B), C5(H5A,H5B), C26(H26A,H26B), C38(H38A,H38B),
 C9(H9A,H9B), C18(H18A,H18B), C18(H18C,H18D), C36(H36A,H36B), C11(H11A,H11B),
 C27(H27A,H27B), C6(H6A,H6B), C37(H37A,H37B), C35(H35A,H35B), C8(H8A,H8B),
 C33(H33A,H33B), C39(H39A,H39B), C12(H12A,H12B), C20(H20A,H20B), C20(H20C,H20D),
  C24(H24A,H24B), C21(H21A,H21B), C32(H32A,H32B), C14(H14A,H14B), C19(H19A,
 H19B), C17(H17A,H17B), C13(H13A,H13B), C41(H41A,H41B), C17A(H17C,H17D),
 C19A(H19C,H19D)
4.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_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
Ir1 Ir 0.5000 0.38247(2) 0.7500 0.01430(6) Uani 1 2 d S T P . .
Ru2 Ru 0.5000 0.47209(2) 0.7500 0.01094(10) Uani 1 2 d S T P . .
Ru1 Ru 0.5000 0.29323(2) 0.7500 0.01303(10) Uani 1 2 d S T P . .
Cl3 Cl 0.43807(6) 0.48239(2) 0.61071(6) 0.0198(2) Uani 1 1 d . . . . .
Cl2 Cl 0.36291(7) 0.28332(3) 0.65114(6) 0.0229(2) Uani 1 1 d . . . . .
P1 P 0.60787(7) 0.28345(2) 0.64654(6) 0.0162(2) Uani 1 1 d . . . . .
P2 P 0.33890(7) 0.48225(2) 0.78899(6) 0.0136(2) Uani 1 1 d . . . . .
Cl4 Cl 0.22202(9) 0.28880(3) 0.44608(8) 0.0432(3) Uani 1 1 d . . . . .
Cl5 Cl 0.12549(9) 0.32269(4) 0.56517(8) 0.0564(4) Uani 1 1 d . . . . .
Cl6 Cl 0.20036(10) 0.35874(3) 0.43686(9) 0.0526(4) Uani 1 1 d . . . . .
C4 C 0.6359(3) 0.23875(9) 0.6417(2) 0.0192(8) Uani 1 1 d . . . . .
H4 H 0.6675 0.2353 0.5909 0.023 Uiso 1 1 calc R . . . .
C1 C 0.5000 0.33419(13) 0.7500 0.0165(12) Uani 1 2 d S T P B .
C2 C 0.5000 0.43109(13) 0.7500 0.0161(11) Uani 1 2 d S T P B .
C23 C 0.3449(3) 0.54633(9) 0.7277(2) 0.0219(9) Uani 1 1 d . . . . .
H23A H 0.4149 0.5435 0.7222 0.026 Uiso 1 1 calc R . . . .
H23B H 0.3059 0.5376 0.6772 0.026 Uiso 1 1 calc R . . . .
C7 C 0.6363(3) 0.16935(11) 0.6927(3) 0.0342(11) Uani 1 1 d . . . . .
H7A H 0.6061 0.1702 0.7442 0.041 Uiso 1 1 calc R . . . .
H7B H 0.6524 0.1463 0.6824 0.041 Uiso 1 1 calc R . . . .
C15 C 0.7315(3) 0.33927(10) 0.6840(3) 0.0303(10) Uani 1 1 d . . . . .
H15A H 0.7030 0.3506 0.6327 0.036 Uiso 1 1 calc R . . . .
H15B H 0.6909 0.3445 0.7277 0.036 Uiso 1 1 calc R . . . .
C31 C 0.0562(3) 0.43983(10) 0.6268(3) 0.0258(9) Uani 1 1 d . . . . .
H31A H 0.0129 0.4332 0.5761 0.031 Uiso 1 1 calc R . . . .
H31B H 0.0244 0.4333 0.6750 0.031 Uiso 1 1 calc R . . . .
C30 C 0.0697(3) 0.47655(11) 0.6271(3) 0.0267(10) Uani 1 1 d . . . . .
H30A H 0.0054 0.4872 0.6273 0.032 Uiso 1 1 calc R . . . .
H30B H 0.0953 0.4832 0.5759 0.032 Uiso 1 1 calc R . . . .
C25 C 0.3750(3) 0.59693(10) 0.8153(3) 0.0271(10) Uani 1 1 d . . . . .
H25A H 0.4464 0.5968 0.8137 0.033 Uiso 1 1 calc R . . . .
H25B H 0.3543 0.6199 0.8205 0.033 Uiso 1 1 calc R . . . .
C29 C 0.1397(3) 0.48829(10) 0.7019(2) 0.0205(9) Uani 1 1 d . . . . .
H29A H 0.1106 0.4841 0.7530 0.025 Uiso 1 1 calc R . . . .
H29B H 0.1502 0.5121 0.6976 0.025 Uiso 1 1 calc R . . . .
C5 C 0.7066(3) 0.22569(10) 0.7142(3) 0.0300(10) Uani 1 1 d . . . . .
H5A H 0.6780 0.2287 0.7660 0.036 Uiso 1 1 calc R . . . .
H5B H 0.7684 0.2383 0.7189 0.036 Uiso 1 1 calc R . . . .
C26 C 0.3523(3) 0.57756(10) 0.8895(2) 0.0259(10) Uani 1 1 d . . . . .
H26A H 0.2820 0.5798 0.8945 0.031 Uiso 1 1 calc R . . . .
H26B H 0.3902 0.5867 0.9402 0.031 Uiso 1 1 calc R . . . .
C10 C 0.7307(3) 0.30233(9) 0.6691(2) 0.0185(8) Uani 1 1 d . . . . .
H10 H 0.7618 0.2923 0.7221 0.022 Uiso 1 1 calc R . . . .
C38 C 0.3387(3) 0.41903(10) 0.9927(2) 0.0235(9) Uani 1 1 d . . . . .
H38A H 0.3843 0.4319 1.0324 0.028 Uiso 1 1 calc R . . . .
H38B H 0.3562 0.3956 1.0003 0.028 Uiso 1 1 calc R . . . .
C40 C 0.2188(3) 0.32498(10) 0.5032(3) 0.0268(10) Uani 1 1 d . . . . .
H40 H 0.2827 0.3276 0.5395 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5420(3) 0.21837(10) 0.6313(3) 0.0273(10) Uani 1 1 d . . . . .
H9A H 0.5080 0.2213 0.6803 0.033 Uiso 1 1 calc R . . . .
H9B H 0.4980 0.2262 0.5823 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5121(4) 0.28361(12) 0.3883(3) 0.0385(12) Uani 1 1 d . . . . .
H18A H 0.4453 0.2759 0.3934 0.046 Uiso 0.819(10) 1 calc R . . A 1
H18B H 0.5347 0.2722 0.3410 0.046 Uiso 0.819(10) 1 calc R . . A 1
H18C H 0.5804 0.2864 0.3774 0.046 Uiso 0.181(10) 1 calc R . . A 2
H18D H 0.4799 0.2677 0.3476 0.046 Uiso 0.181(10) 1 calc R . . A 2
C36 C 0.2055(3) 0.45988(10) 0.9977(2) 0.0235(9) Uani 1 1 d . . . . .
H36A H 0.2483 0.4736 1.0374 0.028 Uiso 1 1 calc R . . . .
H36B H 0.1373 0.4629 1.0084 0.028 Uiso 1 1 calc R . . . .
C28 C 0.2388(3) 0.47036(9) 0.7068(2) 0.0156(8) Uani 1 1 d . . . . .
H28 H 0.2637 0.4753 0.6535 0.019 Uiso 1 1 calc R . . . .
C11 C 0.7977(3) 0.29395(11) 0.6049(3) 0.0355(12) Uani 1 1 d . . . . .
H11A H 0.7723 0.3043 0.5515 0.043 Uiso 1 1 calc R . . . .
H11B H 0.7985 0.2700 0.5966 0.043 Uiso 1 1 calc R . . . .
C16 C 0.5523(3) 0.29373(10) 0.5399(3) 0.0270(10) Uani 1 1 d . . . . .
H16 H 0.4826 0.2871 0.5395 0.032 Uiso 0.819(10) 1 calc R . . A 1
H16A H 0.6171 0.2927 0.5192 0.032 Uiso 0.181(10) 1 calc R . . A 2
C27 C 0.3773(3) 0.54146(9) 0.8823(2) 0.0218(9) Uani 1 1 d . . . . .
H27A H 0.3598 0.5295 0.9308 0.026 Uiso 1 1 calc R . . . .
H27B H 0.4485 0.5390 0.8816 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7284(3) 0.18946(10) 0.7030(3) 0.0346(11) Uani 1 1 d . . . . .
H6A H 0.7621 0.1867 0.6537 0.042 Uiso 1 1 calc R . . . .
H6B H 0.7727 0.1815 0.7517 0.042 Uiso 1 1 calc R . . . .
C37 C 0.2342(3) 0.42426(10) 1.0107(3) 0.0260(9) Uani 1 1 d . . . . .
H37A H 0.1889 0.4103 0.9735 0.031 Uiso 1 1 calc R . . . .
H37B H 0.2292 0.4179 1.0684 0.031 Uiso 1 1 calc R . . . .
C35 C 0.2145(3) 0.47076(10) 0.9098(2) 0.0177(8) Uani 1 1 d . . . . .
H35A H 0.1982 0.4943 0.9036 0.021 Uiso 1 1 calc R . . . .
H35B H 0.1675 0.4584 0.8704 0.021 Uiso 1 1 calc R . . . .
C8 C 0.5638(3) 0.18209(10) 0.6208(3) 0.0387(12) Uani 1 1 d . . . . .
H8A H 0.5022 0.1695 0.6175 0.046 Uiso 1 1 calc R . . . .
H8B H 0.5911 0.1788 0.5685 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2230(3) 0.43326(9) 0.7067(2) 0.0219(9) Uani 1 1 d . . . . .
H33A H 0.2867 0.4220 0.7077 0.026 Uiso 1 1 calc R . . . .
H33B H 0.1951 0.4269 0.7570 0.026 Uiso 1 1 calc R . . . .
C39 C 0.3500(3) 0.42936(9) 0.9049(2) 0.0211(9) Uani 1 1 d . . . . .
H39A H 0.3092 0.4151 0.8651 0.025 Uiso 1 1 calc R . . . .
H39B H 0.4190 0.4267 0.8959 0.025 Uiso 1 1 calc R . . . .
C12 C 0.9016(3) 0.30612(12) 0.6336(4) 0.0426(13) Uani 1 1 d . . . . .
H12A H 0.9281 0.2949 0.6856 0.051 Uiso 1 1 calc R . . . .
H12B H 0.9441 0.3007 0.5914 0.051 Uiso 1 1 calc R . . . .
C20 C 0.4858(4) 0.33929(13) 0.4446(3) 0.0469(14) Uani 1 1 d . . . . .
H20A H 0.4157 0.3358 0.4488 0.056 Uiso 0.819(10) 1 calc R . . A 1
H20B H 0.4951 0.3629 0.4348 0.056 Uiso 0.819(10) 1 calc R . . A 1
H20C H 0.4233 0.3484 0.4576 0.056 Uiso 0.181(10) 1 calc R . . A 2
H20D H 0.5209 0.3575 0.4215 0.056 Uiso 0.181(10) 1 calc R . . A 2
C22 C 0.3215(3) 0.52692(9) 0.8029(2) 0.0176(8) Uani 1 1 d . . . . .
H22 H 0.2504 0.5303 0.8060 0.021 Uiso 1 1 calc R . . . .
C24 C 0.3228(3) 0.58259(10) 0.7356(3) 0.0297(10) Uani 1 1 d . . . . .
H24A H 0.3434 0.5945 0.6880 0.036 Uiso 1 1 calc R . . . .
H24B H 0.2514 0.5856 0.7338 0.036 Uiso 1 1 calc R . . . .
C21 C 0.5445(4) 0.33010(11) 0.5251(3) 0.0324(11) Uani 1 1 d . . . . .
H21A H 0.5145 0.3403 0.5705 0.039 Uiso 1 1 calc R . . . .
H21B H 0.6112 0.3392 0.5269 0.039 Uiso 1 1 calc R . . . .
C32 C 0.1538(3) 0.42236(10) 0.6301(3) 0.0258(9) Uani 1 1 d . . . . .
H32A H 0.1833 0.4274 0.5797 0.031 Uiso 1 1 calc R . . . .
H32B H 0.1436 0.3984 0.6321 0.031 Uiso 1 1 calc R . . . .
C14 C 0.8356(3) 0.35142(11) 0.7101(3) 0.0307(10) Uani 1 1 d . . . . .
H14A H 0.8347 0.3755 0.7169 0.037 Uiso 1 1 calc R . . . .
H14B H 0.8614 0.3417 0.7642 0.037 Uiso 1 1 calc R . . . .
C34 C 0.3188(3) 0.46505(9) 0.8898(2) 0.0151(8) Uani 1 1 d . . . . .
H34 H 0.3623 0.4780 0.9319 0.018 Uiso 1 1 calc R . . . .
C19 C 0.5109(5) 0.32093(16) 0.3730(3) 0.0320(16) Uani 0.819(10) 1 d . . . A 1
H19A H 0.5761 0.3280 0.3609 0.038 Uiso 0.819(10) 1 calc R . . A 1
H19B H 0.4627 0.3260 0.3240 0.038 Uiso 0.819(10) 1 calc R . . A 1
C17 C 0.5810(4) 0.27567(13) 0.4679(3) 0.0295(17) Uani 0.819(10) 1 d . . . A 1
H17A H 0.5793 0.2519 0.4787 0.035 Uiso 0.819(10) 1 calc R . . A 1
H17B H 0.6488 0.2816 0.4607 0.035 Uiso 0.819(10) 1 calc R . . A 1
C13 C 0.9028(3) 0.34265(11) 0.6476(3) 0.0298(10) Uani 1 1 d . . . . .
H13A H 0.8810 0.3540 0.5948 0.036 Uiso 1 1 calc R . . . .
H13B H 0.9702 0.3499 0.6680 0.036 Uiso 1 1 calc R . . . .
Cl1 Cl 0.3890(3) 0.38187(13) 0.6222(2) 0.0219(9) Uani 0.5 1 d . . . B 1
O2 O 0.0000 0.43246(13) 0.2500 0.0551(14) Uani 1 2 d S T P . .
C41 C 0.0253(5) 0.41442(15) 0.3204(4) 0.0690(19) Uani 1 1 d . . . . .
H41A H 0.0825 0.4006 0.3137 0.083 Uiso 1 1 calc R . . . .
H41B H -0.0296 0.3998 0.3289 0.083 Uiso 1 1 calc R . . . .
C42 C 0.0492(5) 0.43536(17) 0.3933(4) 0.075(2) Uani 1 1 d . . . . .
H42A H 0.1061 0.4489 0.3865 0.113 Uiso 1 1 calc GR . . . .
H42B H 0.0642 0.4217 0.4426 0.113 Uiso 1 1 calc GR . . . .
H42C H -0.0067 0.4495 0.3993 0.113 Uiso 1 1 calc GR . . . .
C3 C 0.4210(7) 0.3820(3) 0.6540(7) 0.016(2) Uani 0.5 1 d . U . B 2
O1 O 0.3712(11) 0.3827(4) 0.5932(6) 0.031(3) Uani 0.5 1 d . . . B 2
C17A C 0.5123(17) 0.2688(5) 0.4832(13) 0.017(6) Uani 0.181(10) 1 d . U . A 2
H17C H 0.4450 0.2632 0.4927 0.020 Uiso 0.181(10) 1 calc R . . A 2
H17D H 0.5528 0.2487 0.4908 0.020 Uiso 0.181(10) 1 calc R . . A 2
C19A C 0.4609(19) 0.3153(5) 0.3771(14) 0.013(5) Uani 0.181(10) 1 d . U . A 2
H19C H 0.3896 0.3111 0.3709 0.016 Uiso 0.181(10) 1 calc R . . A 2
H19D H 0.4755 0.3252 0.3249 0.016 Uiso 0.181(10) 1 calc R . . 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
Ir1 C1 1.974(5) . ?
Ir1 C2 1.988(5) . ?
Ir1 Cl1 2.416(4) 2_656 ?
Ir1 Cl1 2.416(4) . ?
Ir1 C3 1.785(11) . ?
Ir1 C3 1.785(11) 2_656 ?
Ru2 Cl3 2.3573(9) . ?
Ru2 Cl3 2.3573(9) 2_656 ?
Ru2 P2 2.4327(10) . ?
Ru2 P2 2.4327(10) 2_656 ?
Ru2 C2 1.677(5) . ?
Ru1 Cl2 2.3497(10) . ?
Ru1 Cl2 2.3498(10) 2_656 ?
Ru1 P1 2.4348(10) . ?
Ru1 P1 2.4349(10) 2_656 ?
Ru1 C1 1.675(5) . ?
P1 C4 1.872(4) . ?
P1 C10 1.855(4) . ?
P1 C16 1.853(4) . ?
P2 C28 1.855(4) . ?
P2 C22 1.860(4) . ?
P2 C34 1.846(4) . ?
Cl4 C40 1.753(4) . ?
Cl5 C40 1.747(4) . ?
Cl6 C40 1.752(4) . ?
C4 C5 1.524(5) . ?
C4 C9 1.531(5) . ?
C23 C22 1.533(5) . ?
C23 C24 1.523(5) . ?
C7 C6 1.504(6) . ?
C7 C8 1.527(6) . ?
C15 C10 1.530(5) . ?
C15 C14 1.526(5) . ?
C31 C30 1.513(6) . ?
C31 C32 1.520(6) . ?
C30 C29 1.529(5) . ?
C25 C26 1.517(6) . ?
C25 C24 1.517(6) . ?
C29 C28 1.545(5) . ?
C5 C6 1.528(6) . ?
C26 C27 1.524(5) . ?
C10 C11 1.529(5) . ?
C38 C37 1.528(6) . ?
C38 C39 1.524(5) . ?
C9 C8 1.528(6) . ?
C18 C19 1.546(8) . ?
C18 C17 1.538(7) . ?
C18 C17A 1.67(2) . ?
C18 C19A 1.47(2) . ?
C36 C37 1.516(6) . ?
C36 C35 1.524(5) . ?
C28 C33 1.533(5) . ?
C11 C12 1.532(6) . ?
C16 C21 1.508(6) . ?
C16 C17 1.488(6) . ?
C16 C17A 1.44(2) . ?
C27 C22 1.536(5) . ?
C35 C34 1.538(5) . ?
C33 C32 1.533(5) . ?
C39 C34 1.532(5) . ?
C12 C13 1.511(6) . ?
C20 C21 1.497(6) . ?
C20 C19 1.471(7) . ?
C20 C19A 1.48(2) . ?
C14 C13 1.513(6) . ?
O2 C41 1.372(6) 2 ?
O2 C41 1.372(6) . ?
C41 C42 1.467(8) . ?
C3 O1 1.129(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C2 180.0 . . ?
C1 Ir1 Cl1 89.41(13) . 2_656 ?
C1 Ir1 Cl1 89.42(13) . . ?
C2 Ir1 Cl1 90.59(13) . 2_656 ?
C2 Ir1 Cl1 90.58(13) . . ?
Cl1 Ir1 Cl1 178.8(3) . 2_656 ?
C3 Ir1 C1 89.4(4) 2_656 . ?
C3 Ir1 C1 89.3(4) . . ?
C3 Ir1 C2 90.7(4) . . ?
C3 Ir1 C2 90.6(4) 2_656 . ?
C3 Ir1 C3 178.7(8) 2_656 . ?
Cl3 Ru2 Cl3 159.42(5) . 2_656 ?
Cl3 Ru2 P2 89.92(3) 2_656 2_656 ?
Cl3 Ru2 P2 89.92(3) . . ?
Cl3 Ru2 P2 86.58(3) 2_656 . ?
Cl3 Ru2 P2 86.58(3) . 2_656 ?
P2 Ru2 P2 160.33(5) . 2_656 ?
C2 Ru2 Cl3 100.29(3) . 2_656 ?
C2 Ru2 Cl3 100.29(3) . . ?
C2 Ru2 P2 99.83(2) . . ?
C2 Ru2 P2 99.84(2) . 2_656 ?
Cl2 Ru1 Cl2 160.13(5) . 2_656 ?
Cl2 Ru1 P1 90.36(3) 2_656 2_656 ?
Cl2 Ru1 P1 86.39(3) . 2_656 ?
Cl2 Ru1 P1 86.39(3) 2_656 . ?
Cl2 Ru1 P1 90.36(3) . . ?
P1 Ru1 P1 161.09(5) . 2_656 ?
C1 Ru1 Cl2 99.93(3) . . ?
C1 Ru1 Cl2 99.94(3) . 2_656 ?
C1 Ru1 P1 99.46(3) . 2_656 ?
C1 Ru1 P1 99.46(3) . . ?
C4 P1 Ru1 109.82(13) . . ?
C10 P1 Ru1 115.08(13) . . ?
C10 P1 C4 103.06(17) . . ?
C16 P1 Ru1 113.68(14) . . ?
C16 P1 C4 104.08(18) . . ?
C16 P1 C10 110.01(19) . . ?
C28 P2 Ru2 112.51(12) . . ?
C28 P2 C22 104.45(17) . . ?
C22 P2 Ru2 109.75(13) . . ?
C34 P2 Ru2 115.03(12) . . ?
C34 P2 C28 110.99(17) . . ?
C34 P2 C22 103.16(17) . . ?
C5 C4 P1 115.0(3) . . ?
C5 C4 C9 109.8(3) . . ?
C9 C4 P1 111.1(3) . . ?
Ru1 C1 Ir1 180.0 . . ?
Ru2 C2 Ir1 180.0 . . ?
C24 C23 C22 111.7(3) . . ?
C6 C7 C8 110.8(4) . . ?
C14 C15 C10 110.6(3) . . ?
C30 C31 C32 111.0(3) . . ?
C31 C30 C29 112.2(3) . . ?
C26 C25 C24 111.1(3) . . ?
C30 C29 C28 110.6(3) . . ?
C4 C5 C6 111.2(4) . . ?
C25 C26 C27 111.7(3) . . ?
C15 C10 P1 115.4(3) . . ?
C11 C10 P1 113.1(3) . . ?
C11 C10 C15 109.8(3) . . ?
C39 C38 C37 111.3(3) . . ?
Cl5 C40 Cl4 109.8(2) . . ?
Cl5 C40 Cl6 110.2(2) . . ?
Cl6 C40 Cl4 110.3(2) . . ?
C8 C9 C4 111.4(3) . . ?
C17 C18 C19 109.7(4) . . ?
C19A C18 C17A 112.0(12) . . ?
C37 C36 C35 111.0(3) . . ?
C29 C28 P2 118.7(3) . . ?
C33 C28 P2 110.6(3) . . ?
C33 C28 C29 110.1(3) . . ?
C10 C11 C12 110.3(4) . . ?
C21 C16 P1 112.7(3) . . ?
C17 C16 P1 120.7(3) . . ?
C17 C16 C21 112.5(4) . . ?
C17A C16 P1 121.2(9) . . ?
C17A C16 C21 125.7(9) . . ?
C26 C27 C22 110.3(3) . . ?
C7 C6 C5 111.5(4) . . ?
C36 C37 C38 110.1(3) . . ?
C36 C35 C34 110.9(3) . . ?
C7 C8 C9 111.3(4) . . ?
C32 C33 C28 111.2(3) . . ?
C38 C39 C34 110.7(3) . . ?
C13 C12 C11 110.9(4) . . ?
C19 C20 C21 114.4(4) . . ?
C19A C20 C21 122.0(9) . . ?
C23 C22 P2 111.4(3) . . ?
C23 C22 C27 109.9(3) . . ?
C27 C22 P2 115.1(3) . . ?
C25 C24 C23 111.8(3) . . ?
C20 C21 C16 114.0(4) . . ?
C31 C32 C33 110.1(3) . . ?
C13 C14 C15 112.0(4) . . ?
C35 C34 P2 113.1(2) . . ?
C39 C34 P2 115.7(3) . . ?
C39 C34 C35 111.1(3) . . ?
C20 C19 C18 111.9(5) . . ?
C16 C17 C18 111.3(4) . . ?
C12 C13 C14 110.0(4) . . ?
C41 O2 C41 114.9(7) 2 . ?
O2 C41 C42 111.7(5) . . ?
O1 C3 Ir1 177.9(17) . . ?
C16 C17A C18 107.1(13) . . ?
C18 C19A C20 115.5(15) . . ?

_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_d8v911_0m
_database_code_depnum_ccdc_archive 'CCDC 1403009'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_date             2015-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H78 Cl3 Ir P2 Ru, C6 H14'
_chemical_formula_sum            'C51 H92 Cl3 Ir P2 Ru'
_chemical_formula_weight         1166.80
_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'
Ir Ir -1.4442 7.9887 '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'

_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                   10.9458(6)
_cell_length_b                   15.8362(9)
_cell_length_c                   16.7533(10)
_cell_angle_alpha                111.788(2)
_cell_angle_beta                 96.293(2)
_cell_angle_gamma                99.958(2)
_cell_volume                     2607.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9725
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.086
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8752.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            123709
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                8222
_reflns_number_total             9185
_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         0.627
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9185
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.050
_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)+(0.0193P)²+1.7518P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0426
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C14-C9 \\sim C15-C8
 with sigma of 0.02
 C8-C10 \\sim C9-C11 \\sim C5-C15 \\sim C6-C14
 with sigma of 0.02
 C54-C53 \\sim C58-C59 \\sim C55-C54 \\sim C60-C59 \\sim C60-C61 \\sim C55-C56
 with sigma of 0.02
 C52-C58 \\sim C52-C53 \\sim C56-C57 \\sim C61-C62
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C15)
Uanis(C8) = Uanis(C9)
Uanis(C10) = Uanis(C11)
Uanis(C6) = Uanis(C5)
Uanis(C53) = Uanis(C58)
Uanis(C54) = Uanis(C59)
Uanis(C60) = Uanis(C55)
Uanis(C56) = Uanis(C61)
Uanis(C62) = Uanis(C57)
4. Others
 Sof(H12C)=Sof(H12D)=Sof(H4BC)=Sof(H4BD)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(C8)=Sof(H8)=Sof(C15)=Sof(H15)=1-FVAR(1)
 Sof(H12A)=Sof(H12B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C9)=Sof(H9)=Sof(C14)=
 Sof(H14)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H4AA)=Sof(H4AB)=FVAR(1)
 Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C62)=
 Sof(H62A)=Sof(H62B)=Sof(H62C)=1-FVAR(2)
 Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(2)
5.a Riding coordinates:
 C52(H52A,H52B,H52C), C52(H52D,H52E,H52F), C57(H57A,H57B,H57C), C62(H62A,H62B,
 H62C)
5.b Ternary CH refined with riding coordinates:
 C3(H3), C9(H9), C14(H14), C2(H2), C16(H16), C22(H22), C28(H28), C40(H40),
 C46(H46), C34(H34), C8(H8), C15(H15)
5.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C12(H12C,H12D), C11(H11A,H11B), C6(H6A,H6B), C4(H4AA,H4AB),
 C4(H4BC,H4BD), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C27(H27A,H27B), C33(H33A,H33B), C32(H32A,H32B), C31(H31A,H31B), C30(H30A,
 H30B), C29(H29A,H29B), C45(H45A,H45B), C44(H44A,H44B), C43(H43A,H43B),
 C42(H42A,H42B), C41(H41A,H41B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
  C50(H50A,H50B), C51(H51A,H51B), C39(H39A,H39B), C38(H38A,H38B), C37(H37A,
 H37B), C36(H36A,H36B), C35(H35A,H35B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B), C56(H56A,H56B), C10(H10A,H10B), C5(H5A,H5B), C59(H59A,H59B),
 C58(H58A,H58B), C61(H61A,H61B), C60(H60A,H60B)
;
_atom_sites_solution_hydrogens   mixed
_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
Ir1 Ir 0.83337(2) 0.57473(2) 0.64045(2) 0.01541(4) Uani 1 1 d . . . . .
Ru1 Ru 0.79208(2) 0.80901(2) 0.72243(2) 0.01145(5) Uani 1 1 d . . . . .
C1 C 0.8190(2) 0.69981(17) 0.68609(16) 0.0147(5) Uani 1 1 d . . . . .
Cl2 Cl 0.97520(6) 0.90512(4) 0.82653(4) 0.01937(14) Uani 1 1 d . . . . .
Cl1 Cl 0.58726(5) 0.76084(4) 0.63374(4) 0.01551(13) Uani 1 1 d . . . . .
Cl3 Cl 1.03900(6) 0.61153(5) 0.71821(5) 0.03083(17) Uani 1 1 d . . . . .
C52 C 1.0194(4) 0.4651(3) 0.8622(3) 0.0597(11) Uani 1 1 d D . . . .
H52A H 1.0554 0.4363 0.8974 0.090 Uiso 0.862(4) 1 d R . P A 1
H52B H 1.0752 0.5238 0.8733 0.090 Uiso 0.862(4) 1 d R . P A 1
H52C H 1.0076 0.4248 0.8014 0.090 Uiso 0.862(4) 1 d R . P A 1
H52D H 1.0077 0.4813 0.8125 0.090 Uiso 0.138(4) 1 d R . P A 2
H52E H 1.0792 0.4264 0.8552 0.090 Uiso 0.138(4) 1 d R . P A 2
H52F H 1.0504 0.5210 0.9145 0.090 Uiso 0.138(4) 1 d R . P A 2
P1 P 0.87777(6) 0.86155(4) 0.61622(4) 0.01266(13) Uani 1 1 d . . . . .
P2 P 0.70444(6) 0.80945(4) 0.84870(4) 0.01359(13) Uani 1 1 d . . . . .
C3 C 0.6334(2) 0.52217(18) 0.59735(18) 0.0205(6) Uani 1 1 d . . . . .
H3 H 0.5839 0.5672 0.6251 0.025 Uiso 1 1 calc R . . . .
C12 C 0.5853(3) 0.42501(19) 0.5951(2) 0.0293(7) Uani 1 1 d . . . . .
H12A H 0.5120 0.4253 0.6229 0.035 Uiso 0.819(4) 1 calc R . P B 1
H12B H 0.5582 0.3810 0.5346 0.035 Uiso 0.819(4) 1 calc R . P B 1
H12C H 0.5137 0.3918 0.5472 0.035 Uiso 0.181(4) 1 calc R . P B 2
H12D H 0.5560 0.4311 0.6492 0.035 Uiso 0.181(4) 1 calc R . P B 2
C11 C 0.6801(3) 0.3924(3) 0.6393(3) 0.0307(9) Uani 0.819(4) 1 d D . P B 1
H11A H 0.6601 0.3246 0.6137 0.037 Uiso 0.819(4) 1 calc R . P B 1
H11B H 0.6741 0.4124 0.7006 0.037 Uiso 0.819(4) 1 calc R . P B 1
C9 C 0.8149(4) 0.4279(3) 0.6328(3) 0.0248(10) Uani 0.819(4) 1 d D . P B 1
H9 H 0.8792 0.4216 0.6744 0.030 Uiso 0.819(4) 1 calc R . P B 1
C14 C 0.8538(4) 0.4277(3) 0.5577(3) 0.0245(10) Uani 0.819(4) 1 d D . P B 1
H14 H 0.9415 0.4226 0.5561 0.029 Uiso 0.819(4) 1 calc R . P B 1
C6 C 0.7694(3) 0.3878(2) 0.4691(2) 0.0217(8) Uani 0.819(4) 1 d D . P B 1
H6A H 0.7032 0.3364 0.4656 0.026 Uiso 0.819(4) 1 calc R . P B 1
H6B H 0.8184 0.3629 0.4246 0.026 Uiso 0.819(4) 1 calc R . P B 1
C4 C 0.7083(3) 0.46063(18) 0.44974(18) 0.0259(6) Uani 1 1 d . . . . .
H4AA H 0.7618 0.4889 0.4196 0.031 Uiso 0.819(4) 1 calc R . P B 1
H4AB H 0.6276 0.4286 0.4105 0.031 Uiso 0.819(4) 1 calc R . P B 1
H4BC H 0.6368 0.4077 0.4323 0.031 Uiso 0.181(4) 1 calc R . P B 2
H4BD H 0.7061 0.4827 0.4029 0.031 Uiso 0.181(4) 1 calc R . P B 2
C2 C 0.6873(2) 0.53754(17) 0.53006(17) 0.0189(6) Uani 1 1 d . . . . .
H2 H 0.6680 0.5911 0.5195 0.023 Uiso 1 1 calc R . . . .
C16 C 0.8204(2) 0.78463(17) 0.49835(16) 0.0159(5) Uani 1 1 d . . . . .
H16 H 0.7307 0.7572 0.4923 0.019 Uiso 1 1 calc R . . . .
C17 C 0.8270(3) 0.83492(18) 0.43574(17) 0.0226(6) Uani 1 1 d . . . . .
H17A H 0.7845 0.8859 0.4548 0.027 Uiso 1 1 calc R . . . .
H17B H 0.9147 0.8613 0.4377 0.027 Uiso 1 1 calc R . . . .
C18 C 0.7653(3) 0.76818(19) 0.34146(17) 0.0267(7) Uani 1 1 d . . . . .
H18A H 0.6758 0.7462 0.3384 0.032 Uiso 1 1 calc R . . . .
H18B H 0.7741 0.8015 0.3034 0.032 Uiso 1 1 calc R . . . .
C19 C 0.8253(3) 0.68524(18) 0.30992(17) 0.0251(6) Uani 1 1 d . . . . .
H19A H 0.9122 0.7064 0.3061 0.030 Uiso 1 1 calc R . . . .
H19B H 0.7803 0.6420 0.2519 0.030 Uiso 1 1 calc R . . . .
C20 C 0.8220(3) 0.63523(18) 0.37213(16) 0.0203(6) Uani 1 1 d . . . . .
H20A H 0.8656 0.5850 0.3526 0.024 Uiso 1 1 calc R . . . .
H20B H 0.7349 0.6079 0.3707 0.024 Uiso 1 1 calc R . . . .
C21 C 0.8843(2) 0.70219(17) 0.46619(16) 0.0171(5) Uani 1 1 d . . . . .
H21A H 0.9732 0.7256 0.4687 0.021 Uiso 1 1 calc R . . . .
H21B H 0.8779 0.6688 0.5043 0.021 Uiso 1 1 calc R . . . .
C22 C 1.0524(2) 0.89482(17) 0.64223(16) 0.0148(5) Uani 1 1 d . . . . .
H22 H 1.0728 0.9432 0.7019 0.018 Uiso 1 1 calc R . . . .
C23 C 1.1206(2) 0.94087(18) 0.58862(17) 0.0194(6) Uani 1 1 d . . . . .
H23A H 1.0827 0.9909 0.5857 0.023 Uiso 1 1 calc R . . . .
H23B H 1.1125 0.8952 0.5294 0.023 Uiso 1 1 calc R . . . .
C24 C 1.2604(2) 0.98014(19) 0.63144(19) 0.0225(6) Uani 1 1 d . . . . .
H24A H 1.3038 1.0080 0.5965 0.027 Uiso 1 1 calc R . . . .
H24B H 1.2681 1.0288 0.6891 0.027 Uiso 1 1 calc R . . . .
C25 C 1.3228(2) 0.90434(19) 0.63985(18) 0.0232(6) Uani 1 1 d . . . . .
H25A H 1.4099 0.9319 0.6699 0.028 Uiso 1 1 calc R . . . .
H25B H 1.3227 0.8587 0.5820 0.028 Uiso 1 1 calc R . . . .
C26 C 1.2532(2) 0.85582(18) 0.69055(18) 0.0203(6) Uani 1 1 d . . . . .
H26A H 1.2615 0.9001 0.7504 0.024 Uiso 1 1 calc R . . . .
H26B H 1.2914 0.8054 0.6920 0.024 Uiso 1 1 calc R . . . .
C27 C 1.1133(2) 0.81647(18) 0.64888(17) 0.0181(6) Uani 1 1 d . . . . .
H27A H 1.0705 0.7887 0.6840 0.022 Uiso 1 1 calc R . . . .
H27B H 1.1043 0.7681 0.5909 0.022 Uiso 1 1 calc R . . . .
C28 C 0.8317(2) 0.97208(16) 0.62448(16) 0.0144(5) Uani 1 1 d . . . . .
H28 H 0.8677 0.9902 0.5806 0.017 Uiso 1 1 calc R . . . .
C33 C 0.6876(2) 0.95830(17) 0.60117(17) 0.0178(6) Uani 1 1 d . . . . .
H33A H 0.6555 0.9077 0.5440 0.021 Uiso 1 1 calc R . . . .
H33B H 0.6480 0.9410 0.6437 0.021 Uiso 1 1 calc R . . . .
C32 C 0.6527(3) 1.04745(18) 0.60010(17) 0.0211(6) Uani 1 1 d . . . . .
H32A H 0.6863 1.0618 0.5542 0.025 Uiso 1 1 calc R . . . .
H32B H 0.5615 1.0374 0.5872 0.025 Uiso 1 1 calc R . . . .
C31 C 0.7048(3) 1.12926(19) 0.68725(19) 0.0295(7) Uani 1 1 d . . . . .
H31A H 0.6649 1.1179 0.7324 0.035 Uiso 1 1 calc R . . . .
H31B H 0.6861 1.1856 0.6838 0.035 Uiso 1 1 calc R . . . .
C30 C 0.8475(3) 1.1424(2) 0.7109(2) 0.0371(8) Uani 1 1 d . . . . .
H30A H 0.8791 1.1934 0.7679 0.045 Uiso 1 1 calc R . . . .
H30B H 0.8874 1.1595 0.6684 0.045 Uiso 1 1 calc R . . . .
C29 C 0.8839(3) 1.05429(18) 0.71311(18) 0.0251(6) Uani 1 1 d . . . . .
H29A H 0.8502 1.0397 0.7588 0.030 Uiso 1 1 calc R . . . .
H29B H 0.9752 1.0649 0.7262 0.030 Uiso 1 1 calc R . . . .
C40 C 0.5552(2) 0.71905(17) 0.82041(16) 0.0152(5) Uani 1 1 d . . . . .
H40 H 0.5171 0.7077 0.7606 0.018 Uiso 1 1 calc R . . . .
C45 C 0.5787(2) 0.62493(17) 0.81648(17) 0.0178(6) Uani 1 1 d . . . . .
H45A H 0.6388 0.6063 0.7787 0.021 Uiso 1 1 calc R . . . .
H45B H 0.6145 0.6313 0.8746 0.021 Uiso 1 1 calc R . . . .
C44 C 0.4548(2) 0.54990(18) 0.78137(18) 0.0217(6) Uani 1 1 d . . . . .
H44A H 0.4229 0.5400 0.7215 0.026 Uiso 1 1 calc R . . . .
H44B H 0.4706 0.4914 0.7813 0.026 Uiso 1 1 calc R . . . .
C43 C 0.3563(3) 0.5782(2) 0.83672(19) 0.0287(7) Uani 1 1 d . . . . .
H43A H 0.2778 0.5309 0.8115 0.034 Uiso 1 1 calc R . . . .
H43B H 0.3847 0.5825 0.8953 0.034 Uiso 1 1 calc R . . . .
C42 C 0.3335(3) 0.67113(19) 0.84164(19) 0.0281(7) Uani 1 1 d . . . . .
H42A H 0.2736 0.6892 0.8798 0.034 Uiso 1 1 calc R . . . .
H42B H 0.2967 0.6648 0.7838 0.034 Uiso 1 1 calc R . . . .
C41 C 0.4551(2) 0.74733(19) 0.87610(18) 0.0241(6) Uani 1 1 d . . . . .
H41A H 0.4873 0.7585 0.9363 0.029 Uiso 1 1 calc R . . . .
H41B H 0.4375 0.8049 0.8751 0.029 Uiso 1 1 calc R . . . .
C46 C 0.8128(2) 0.80673(18) 0.93993(16) 0.0192(6) Uani 1 1 d . . . . .
H46 H 0.8779 0.8651 0.9609 0.023 Uiso 1 1 calc R . . . .
C47 C 0.7506(3) 0.8112(2) 1.01875(17) 0.0259(7) Uani 1 1 d . . . . .
H47A H 0.7124 0.8647 1.0363 0.031 Uiso 1 1 calc R . . . .
H47B H 0.6843 0.7552 1.0023 0.031 Uiso 1 1 calc R . . . .
C48 C 0.8479(3) 0.8196(2) 1.09532(19) 0.0387(8) Uani 1 1 d . . . . .
H48A H 0.9099 0.8785 1.1153 0.046 Uiso 1 1 calc R . . . .
H48B H 0.8064 0.8192 1.1435 0.046 Uiso 1 1 calc R . . . .
C49 C 0.9134(3) 0.7397(2) 1.0683(2) 0.0463(9) Uani 1 1 d . . . . .
H49A H 0.8521 0.6810 1.0510 0.056 Uiso 1 1 calc R . . . .
H49B H 0.9755 0.7463 1.1175 0.056 Uiso 1 1 calc R . . . .
C50 C 0.9785(3) 0.7388(2) 0.9922(2) 0.0393(8) Uani 1 1 d . . . . .
H50A H 1.0201 0.6871 0.9757 0.047 Uiso 1 1 calc R . . . .
H50B H 1.0427 0.7963 1.0107 0.047 Uiso 1 1 calc R . . . .
C51 C 0.8844(3) 0.7289(2) 0.91310(18) 0.0251(6) Uani 1 1 d . . . . .
H51A H 0.8252 0.6685 0.8906 0.030 Uiso 1 1 calc R . . . .
H51B H 0.9290 0.7326 0.8671 0.030 Uiso 1 1 calc R . . . .
C34 C 0.6608(2) 0.92305(17) 0.90034(16) 0.0191(6) Uani 1 1 d . . . . .
H34 H 0.6003 0.9143 0.9372 0.023 Uiso 1 1 calc R . . . .
C39 C 0.5916(3) 0.94865(18) 0.83086(17) 0.0219(6) Uani 1 1 d . . . . .
H39A H 0.6476 0.9554 0.7915 0.026 Uiso 1 1 calc R . . . .
H39B H 0.5188 0.8982 0.7967 0.026 Uiso 1 1 calc R . . . .
C38 C 0.5480(3) 1.03920(19) 0.87147(19) 0.0282(7) Uani 1 1 d . . . . .
H38A H 0.5113 1.0554 0.8253 0.034 Uiso 1 1 calc R . . . .
H38B H 0.4832 1.0299 0.9045 0.034 Uiso 1 1 calc R . . . .
C37 C 0.6572(3) 1.11889(19) 0.93168(19) 0.0296(7) Uani 1 1 d . . . . .
H37A H 0.7179 1.1328 0.8976 0.036 Uiso 1 1 calc R . . . .
H37B H 0.6260 1.1744 0.9593 0.036 Uiso 1 1 calc R . . . .
C36 C 0.7212(3) 1.09346(19) 1.00114(19) 0.0288(7) Uani 1 1 d . . . . .
H36A H 0.6617 1.0830 1.0372 0.035 Uiso 1 1 calc R . . . .
H36B H 0.7910 1.1449 1.0385 0.035 Uiso 1 1 calc R . . . .
C35 C 0.7706(3) 1.00570(18) 0.96031(18) 0.0240(6) Uani 1 1 d . . . . .
H35A H 0.8108 0.9905 1.0062 0.029 Uiso 1 1 calc R . . . .
H35B H 0.8332 1.0169 0.9265 0.029 Uiso 1 1 calc R . . . .
C53 C 0.8942(4) 0.4814(3) 0.8848(3) 0.0514(12) Uani 0.862(4) 1 d D . P A 1
H53A H 0.9086 0.5242 0.9457 0.062 Uiso 0.862(4) 1 calc R . P A 1
H53B H 0.8607 0.5122 0.8499 0.062 Uiso 0.862(4) 1 calc R . P A 1
C54 C 0.7972(4) 0.3983(3) 0.8719(3) 0.0548(12) Uani 0.862(4) 1 d D . P A 1
H54A H 0.8306 0.3662 0.9055 0.066 Uiso 0.862(4) 1 calc R . P A 1
H54B H 0.7798 0.3561 0.8106 0.066 Uiso 0.862(4) 1 calc R . P A 1
C55 C 0.6728(4) 0.4196(3) 0.8987(3) 0.0463(11) Uani 0.862(4) 1 d D . P A 1
H55A H 0.6874 0.4527 0.9618 0.056 Uiso 0.862(4) 1 calc R . P A 1
H55B H 0.6470 0.4609 0.8729 0.056 Uiso 0.862(4) 1 calc R . P A 1
C57 C 0.4455(5) 0.3621(4) 0.9003(5) 0.0734(19) Uani 0.862(4) 1 d D . P A 1
H57A H 0.4605 0.3959 0.9626 0.110 Uiso 0.862(4) 1 d R . P A 1
H57B H 0.3808 0.3061 0.8835 0.110 Uiso 0.862(4) 1 d R . P A 1
H57C H 0.4187 0.4004 0.8720 0.110 Uiso 0.862(4) 1 d R . P A 1
C56 C 0.5687(6) 0.3360(4) 0.8721(4) 0.0860(19) Uani 0.862(4) 1 d D . P A 1
H56A H 0.5931 0.2948 0.8985 0.103 Uiso 0.862(4) 1 calc R . P A 1
H56B H 0.5534 0.3025 0.8091 0.103 Uiso 0.862(4) 1 calc R . P A 1
C10 C 0.6905(15) 0.3646(12) 0.5833(13) 0.0307(9) Uani 0.181(4) 1 d D . P B 2
H10A H 0.6842 0.3327 0.6227 0.037 Uiso 0.181(4) 1 calc R . P B 2
H10B H 0.6692 0.3169 0.5241 0.037 Uiso 0.181(4) 1 calc R . P B 2
C5 C 0.8125(15) 0.4292(12) 0.4542(10) 0.0217(8) Uani 0.181(4) 1 d D . P B 2
H5A H 0.8694 0.4560 0.4248 0.026 Uiso 0.181(4) 1 calc R . P B 2
H5B H 0.7896 0.3622 0.4206 0.026 Uiso 0.181(4) 1 calc R . P B 2
C8 C 0.8266(18) 0.4151(17) 0.5989(17) 0.0248(10) Uani 0.181(4) 1 d D . P B 2
H8 H 0.8833 0.4018 0.6400 0.030 Uiso 0.181(4) 1 calc R . P B 2
C15 C 0.887(2) 0.4472(17) 0.5446(13) 0.0245(10) Uani 0.181(4) 1 d D . P B 2
H15 H 0.9778 0.4486 0.5487 0.029 Uiso 0.181(4) 1 calc R . P B 2
C59 C 0.780(2) 0.4534(17) 0.883(2) 0.0548(12) Uani 0.138(4) 1 d D . P A 2
H59A H 0.7764 0.4945 0.8528 0.066 Uiso 0.138(4) 1 calc R . P A 2
H59B H 0.7868 0.4900 0.9453 0.066 Uiso 0.138(4) 1 calc R . P A 2
C58 C 0.8942(17) 0.4132(17) 0.8693(19) 0.0514(12) Uani 0.138(4) 1 d D . P A 2
H58A H 0.8677 0.3567 0.8160 0.062 Uiso 0.138(4) 1 calc R . P A 2
H58B H 0.9122 0.3932 0.9166 0.062 Uiso 0.138(4) 1 calc R . P A 2
C61 C 0.585(3) 0.419(2) 0.916(2) 0.0860(19) Uani 0.138(4) 1 d D . P A 2
H61A H 0.5489 0.4665 0.9046 0.103 Uiso 0.138(4) 1 calc R . P A 2
H61B H 0.6308 0.4441 0.9756 0.103 Uiso 0.138(4) 1 calc R . P A 2
C60 C 0.661(2) 0.3757(18) 0.8499(19) 0.0463(11) Uani 0.138(4) 1 d D . P A 2
H60A H 0.6222 0.3641 0.7909 0.056 Uiso 0.138(4) 1 calc R . P A 2
H60B H 0.6774 0.3181 0.8520 0.056 Uiso 0.138(4) 1 calc R . P A 2
C62 C 0.485(4) 0.327(3) 0.892(3) 0.0734(19) Uani 0.138(4) 1 d D . P A 2
H62A H 0.4018 0.3381 0.8886 0.110 Uiso 0.138(4) 1 d R . P A 2
H62B H 0.5000 0.3022 0.9356 0.110 Uiso 0.138(4) 1 d R . P A 2
H62C H 0.4921 0.2820 0.8360 0.110 Uiso 0.138(4) 1 d 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
Ir1 C1 1.882(3) . ?
Ir1 Cl3 2.3330(7) . ?
Ir1 C3 2.140(2) . ?
Ir1 C9 2.252(4) . ?
Ir1 C14 2.290(4) . ?
Ir1 C2 2.131(2) . ?
Ir1 C8 2.35(3) . ?
Ir1 C15 2.28(3) . ?
Ru1 C1 1.698(3) . ?
Ru1 Cl2 2.3630(6) . ?
Ru1 Cl1 2.3775(6) . ?
Ru1 P1 2.4358(7) . ?
Ru1 P2 2.4148(7) . ?
C52 H52A 0.9598 . ?
C52 H52B 0.9601 . ?
C52 H52C 0.9600 . ?
C52 H52D 0.9601 . ?
C52 H52E 0.9599 . ?
C52 H52F 0.9601 . ?
C52 C53 1.500(5) . ?
C52 C58 1.512(16) . ?
P1 C16 1.859(2) . ?
P1 C22 1.849(2) . ?
P1 C28 1.865(2) . ?
P2 C40 1.860(2) . ?
P2 C46 1.848(3) . ?
P2 C34 1.856(3) . ?
C3 H3 0.9800 . ?
C3 C12 1.523(4) . ?
C3 C2 1.406(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C11 1.481(5) . ?
C12 C10 1.603(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C9 1.516(5) . ?
C9 H9 0.9800 . ?
C9 C14 1.370(5) . ?
C14 H14 0.9800 . ?
C14 C6 1.504(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C4 1.542(4) . ?
C4 H4AA 0.9700 . ?
C4 H4AB 0.9700 . ?
C4 H4BC 0.9700 . ?
C4 H4BD 0.9700 . ?
C4 C2 1.515(4) . ?
C4 C5 1.325(15) . ?
C2 H2 0.9800 . ?
C16 H16 0.9800 . ?
C16 C17 1.535(3) . ?
C16 C21 1.536(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.532(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.525(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.532(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22 0.9800 . ?
C22 C23 1.530(3) . ?
C22 C27 1.539(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.530(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.522(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.522(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.528(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9800 . ?
C28 C33 1.540(3) . ?
C28 C29 1.532(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.530(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.514(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.526(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.528(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C40 H40 0.9800 . ?
C40 C45 1.535(3) . ?
C40 C41 1.535(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C44 1.532(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.517(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.508(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.522(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C46 H46 0.9800 . ?
C46 C47 1.535(4) . ?
C46 C51 1.528(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.525(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.510(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.523(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.528(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C34 H34 0.9800 . ?
C34 C39 1.535(4) . ?
C34 C35 1.543(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.527(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.519(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.508(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.525(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.470(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.534(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.477(6) . ?
C57 H57A 0.9599 . ?
C57 H57B 0.9601 . ?
C57 H57C 0.9600 . ?
C57 C56 1.548(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C8 1.509(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C15 1.540(15) . ?
C8 H8 0.9800 . ?
C8 C15 1.375(17) . ?
C15 H15 0.9800 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C58 1.497(15) . ?
C59 C60 1.516(15) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C60 1.497(16) . ?
C61 C62 1.554(17) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C62 H62A 0.9599 . ?
C62 H62B 0.9601 . ?
C62 H62C 0.9599 . ?

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
C1 Ir1 Cl3 93.23(7) . . ?
C1 Ir1 C3 92.73(10) . . ?
C1 Ir1 C9 156.81(13) . . ?
C1 Ir1 C14 167.59(14) . . ?
C1 Ir1 C2 92.41(10) . . ?
C1 Ir1 C8 170.1(5) . . ?
C1 Ir1 C15 155.1(5) . . ?
Cl3 Ir1 C8 90.0(5) . . ?
C3 Ir1 Cl3 162.32(8) . . ?
C3 Ir1 C9 79.82(13) . . ?
C3 Ir1 C14 87.28(13) . . ?
C3 Ir1 C8 81.6(5) . . ?
C3 Ir1 C15 96.0(5) . . ?
C9 Ir1 Cl3 88.25(11) . . ?
C9 Ir1 C14 35.10(13) . . ?
C14 Ir1 Cl3 90.42(10) . . ?
C2 Ir1 Cl3 157.46(8) . . ?
C2 Ir1 C3 38.45(10) . . ?
C2 Ir1 C9 95.03(12) . . ?
C2 Ir1 C14 79.90(12) . . ?
C2 Ir1 C8 88.1(6) . . ?
C2 Ir1 C15 80.3(5) . . ?
C15 Ir1 Cl3 85.4(5) . . ?
C15 Ir1 C8 34.5(5) . . ?
C1 Ru1 Cl2 105.02(8) . . ?
C1 Ru1 Cl1 94.22(8) . . ?
C1 Ru1 P1 99.39(8) . . ?
C1 Ru1 P2 99.03(8) . . ?
Cl2 Ru1 Cl1 160.73(2) . . ?
Cl2 Ru1 P1 88.15(2) . . ?
Cl2 Ru1 P2 84.50(2) . . ?
Cl1 Ru1 P1 89.77(2) . . ?
Cl1 Ru1 P2 91.55(2) . . ?
P2 Ru1 P1 161.39(2) . . ?
Ru1 C1 Ir1 174.75(15) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C58 C52 H52D 109.4 . . ?
C58 C52 H52E 109.9 . . ?
C58 C52 H52F 109.2 . . ?
C16 P1 Ru1 117.42(8) . . ?
C16 P1 C28 102.65(11) . . ?
C22 P1 Ru1 111.31(8) . . ?
C22 P1 C16 110.71(12) . . ?
C22 P1 C28 103.91(11) . . ?
C28 P1 Ru1 109.63(8) . . ?
C40 P2 Ru1 113.25(8) . . ?
C46 P2 Ru1 116.66(9) . . ?
C46 P2 C40 110.05(12) . . ?
C46 P2 C34 102.36(12) . . ?
C34 P2 Ru1 108.03(8) . . ?
C34 P2 C40 105.26(11) . . ?
Ir1 C3 H3 114.0 . . ?
C12 C3 Ir1 114.05(18) . . ?
C12 C3 H3 114.0 . . ?
C2 C3 Ir1 70.41(14) . . ?
C2 C3 H3 114.0 . . ?
C2 C3 C12 123.0(2) . . ?
C3 C12 H12A 108.8 . . ?
C3 C12 H12B 108.8 . . ?
C3 C12 H12C 109.0 . . ?
C3 C12 H12D 109.0 . . ?
C3 C12 C10 113.1(6) . . ?
H12A C12 H12B 107.7 . . ?
H12C C12 H12D 107.8 . . ?
C11 C12 C3 113.8(2) . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C10 C12 H12C 109.0 . . ?
C10 C12 H12D 109.0 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C12 C11 C9 113.8(3) . . ?
H11A C11 H11B 107.7 . . ?
C9 C11 H11A 108.8 . . ?
C9 C11 H11B 108.8 . . ?
Ir1 C9 H9 114.2 . . ?
C11 C9 Ir1 107.6(3) . . ?
C11 C9 H9 114.2 . . ?
C14 C9 Ir1 74.0(3) . . ?
C14 C9 C11 125.1(4) . . ?
C14 C9 H9 114.2 . . ?
Ir1 C14 H14 114.0 . . ?
C9 C14 Ir1 70.9(3) . . ?
C9 C14 H14 114.0 . . ?
C9 C14 C6 124.5(4) . . ?
C6 C14 Ir1 111.5(3) . . ?
C6 C14 H14 114.0 . . ?
C14 C6 H6A 109.0 . . ?
C14 C6 H6B 109.0 . . ?
C14 C6 C4 112.8(3) . . ?
H6A C6 H6B 107.8 . . ?
C4 C6 H6A 109.0 . . ?
C4 C6 H6B 109.0 . . ?
C6 C4 H4AA 108.6 . . ?
C6 C4 H4AB 108.6 . . ?
H4AA C4 H4AB 107.6 . . ?
H4BC C4 H4BD 107.0 . . ?
C2 C4 C6 114.5(2) . . ?
C2 C4 H4AA 108.6 . . ?
C2 C4 H4AB 108.6 . . ?
C2 C4 H4BC 107.5 . . ?
C2 C4 H4BD 107.5 . . ?
C5 C4 H4BC 107.5 . . ?
C5 C4 H4BD 107.5 . . ?
C5 C4 C2 119.2(7) . . ?
Ir1 C2 H2 114.0 . . ?
C3 C2 Ir1 71.14(15) . . ?
C3 C2 C4 124.2(2) . . ?
C3 C2 H2 114.0 . . ?
C4 C2 Ir1 111.92(17) . . ?
C4 C2 H2 114.0 . . ?
P1 C16 H16 106.2 . . ?
C17 C16 P1 115.10(17) . . ?
C17 C16 H16 106.2 . . ?
C17 C16 C21 109.0(2) . . ?
C21 C16 P1 113.41(17) . . ?
C21 C16 H16 106.2 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.5(2) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.3(2) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.9(2) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.6(2) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C20 C21 C16 110.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
P1 C22 H22 104.5 . . ?
C23 C22 P1 117.84(17) . . ?
C23 C22 H22 104.5 . . ?
C23 C22 C27 110.3(2) . . ?
C27 C22 P1 113.64(17) . . ?
C27 C22 H22 104.5 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C22 C23 C24 109.6(2) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.5(2) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 C26 110.8(2) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C25 C26 C27 111.4(2) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C22 C27 H27A 109.6 . . ?
C22 C27 H27B 109.6 . . ?
C26 C27 C22 110.1(2) . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
P1 C28 H28 106.7 . . ?
C33 C28 P1 112.21(16) . . ?
C33 C28 H28 106.7 . . ?
C29 C28 P1 114.35(17) . . ?
C29 C28 H28 106.7 . . ?
C29 C28 C33 109.8(2) . . ?
C28 C33 H33A 109.4 . . ?
C28 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 C28 111.3(2) . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C31 C32 C33 111.2(2) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C32 C31 C30 110.0(2) . . ?
H31A C31 H31B 108.2 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C31 C30 C29 112.4(2) . . ?
H30A C30 H30B 107.9 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30 C29 C28 110.0(2) . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
P2 C40 H40 105.7 . . ?
C45 C40 P2 112.49(17) . . ?
C45 C40 H40 105.7 . . ?
C45 C40 C41 110.4(2) . . ?
C41 C40 P2 115.90(17) . . ?
C41 C40 H40 105.7 . . ?
C40 C45 H45A 109.6 . . ?
C40 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C44 C45 C40 110.3(2) . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 C45 111.3(2) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C42 C43 C44 110.8(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C43 C42 C41 111.9(2) . . ?
H42A C42 H42B 107.9 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 C40 110.9(2) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.0 . . ?
P2 C46 H46 105.2 . . ?
C47 C46 P2 113.04(18) . . ?
C47 C46 H46 105.2 . . ?
C51 C46 P2 114.56(18) . . ?
C51 C46 H46 105.2 . . ?
C51 C46 C47 112.6(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 C46 110.6(2) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 C47 110.6(3) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
C48 C49 C50 110.3(3) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C49 C50 C51 111.5(3) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C46 C51 H51A 109.7 . . ?
C46 C51 H51B 109.7 . . ?
C50 C51 C46 109.7(2) . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
P2 C34 H34 106.7 . . ?
C39 C34 P2 110.78(17) . . ?
C39 C34 H34 106.7 . . ?
C39 C34 C35 110.0(2) . . ?
C35 C34 P2 115.44(19) . . ?
C35 C34 H34 106.7 . . ?
C34 C39 H39A 109.2 . . ?
C34 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C38 C39 C34 112.2(2) . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C37 C38 C39 111.3(2) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C36 C37 C38 110.7(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C37 C36 C35 111.1(2) . . ?
H36A C36 H36B 108.0 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 C34 110.1(2) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.2 . . ?
C52 C53 H53A 108.1 . . ?
C52 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
C54 C53 C52 116.6(4) . . ?
C54 C53 H53A 108.1 . . ?
C54 C53 H53B 108.1 . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
C53 C54 C55 114.1(3) . . ?
H54A C54 H54B 107.6 . . ?
C55 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C54 C55 H55A 108.7 . . ?
C54 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 C54 114.1(4) . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.4 . . ?
C56 C57 H57C 109.5 . . ?
C55 C56 C57 111.7(5) . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
C12 C10 H10A 107.8 . . ?
C12 C10 H10B 107.8 . . ?
H10A C10 H10B 107.1 . . ?
C8 C10 C12 118.0(15) . . ?
C8 C10 H10A 107.8 . . ?
C8 C10 H10B 107.8 . . ?
C4 C5 H5A 107.5 . . ?
C4 C5 H5B 107.5 . . ?
C4 C5 C15 119.2(15) . . ?
H5A C5 H5B 107.0 . . ?
C15 C5 H5A 107.5 . . ?
C15 C5 H5B 107.5 . . ?
Ir1 C8 H8 113.6 . . ?
C10 C8 Ir1 107.9(15) . . ?
C10 C8 H8 113.6 . . ?
C15 C8 Ir1 70.3(17) . . ?
C15 C8 C10 128(2) . . ?
C15 C8 H8 113.6 . . ?
Ir1 C15 H15 116.7 . . ?
C5 C15 Ir1 105.0(14) . . ?
C5 C15 H15 116.7 . . ?
C8 C15 Ir1 75.1(17) . . ?
C8 C15 C5 119(2) . . ?
C8 C15 H15 116.7 . . ?
H59A C59 H59B 108.2 . . ?
C58 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
C58 C59 C60 110.1(19) . . ?
C60 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C52 C58 H58A 106.2 . . ?
C52 C58 H58B 106.2 . . ?
C59 C58 C52 124.4(19) . . ?
C59 C58 H58A 106.2 . . ?
C59 C58 H58B 106.2 . . ?
H58A C58 H58B 106.4 . . ?
H61A C61 H61B 110.3 . . ?
C60 C61 H61A 112.9 . . ?
C60 C61 H61B 112.9 . . ?
C60 C61 C62 94(3) . . ?
C62 C61 H61A 112.9 . . ?
C62 C61 H61B 112.9 . . ?
C59 C60 H60A 112.0 . . ?
C59 C60 H60B 112.0 . . ?
C61 C60 C59 99(2) . . ?
C61 C60 H60A 112.0 . . ?
C61 C60 H60B 112.0 . . ?
H60A C60 H60B 109.6 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.3 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 C3 C12 C11 11.4(3) . . . . ?
Ir1 C3 C12 C10 -25.6(8) . . . . ?
Ir1 C3 C2 C4 104.2(2) . . . . ?
Ir1 C9 C14 C6 -103.5(4) . . . . ?
Ir1 C14 C6 C4 10.0(4) . . . . ?
Ir1 C8 C15 C5 -99(2) . . . . ?
Ru1 P1 C16 C17 153.87(16) . . . . ?
Ru1 P1 C16 C21 -79.61(19) . . . . ?
Ru1 P1 C22 C23 -172.53(16) . . . . ?
Ru1 P1 C22 C27 56.15(19) . . . . ?
Ru1 P1 C28 C33 -63.27(18) . . . . ?
Ru1 P1 C28 C29 62.6(2) . . . . ?
Ru1 P2 C40 C45 88.18(18) . . . . ?
Ru1 P2 C40 C41 -143.49(17) . . . . ?
Ru1 P2 C46 C47 177.65(15) . . . . ?
Ru1 P2 C46 C51 -51.6(2) . . . . ?
Ru1 P2 C34 C39 44.88(19) . . . . ?
Ru1 P2 C34 C35 -80.98(19) . . . . ?
C52 C53 C54 C55 178.3(4) . . . . ?
P1 C16 C17 C18 -174.01(19) . . . . ?
P1 C16 C21 C20 173.13(17) . . . . ?
P1 C22 C23 C24 168.85(18) . . . . ?
P1 C22 C27 C26 -167.04(18) . . . . ?
P1 C28 C33 C32 -174.72(17) . . . . ?
P1 C28 C29 C30 176.5(2) . . . . ?
P2 C40 C45 C44 -172.57(17) . . . . ?
P2 C40 C41 C42 174.96(19) . . . . ?
P2 C46 C47 C48 -173.7(2) . . . . ?
P2 C46 C51 C50 175.29(19) . . . . ?
P2 C34 C39 C38 176.93(19) . . . . ?
P2 C34 C35 C36 -177.80(19) . . . . ?
C3 C12 C11 C9 -32.5(4) . . . . ?
C3 C12 C10 C8 15.3(19) . . . . ?
C12 C3 C2 Ir1 -106.5(2) . . . . ?
C12 C3 C2 C4 -2.4(4) . . . . ?
C12 C11 C9 Ir1 36.2(4) . . . . ?
C12 C11 C9 C14 -46.3(6) . . . . ?
C12 C10 C8 Ir1 1(2) . . . . ?
C12 C10 C8 C15 -77(3) . . . . ?
C11 C12 C10 C8 -83.5(18) . . . . ?
C11 C9 C14 Ir1 100.5(4) . . . . ?
C11 C9 C14 C6 -3.0(7) . . . . ?
C9 C14 C6 C4 91.1(5) . . . . ?
C14 C6 C4 C2 -29.2(4) . . . . ?
C14 C6 C4 C5 77.1(11) . . . . ?
C6 C4 C2 Ir1 34.8(3) . . . . ?
C6 C4 C2 C3 -46.7(4) . . . . ?
C6 C4 C5 C15 -72.3(16) . . . . ?
C4 C5 C15 Ir1 -23.2(19) . . . . ?
C4 C5 C15 C8 58(3) . . . . ?
C2 C3 C12 C11 92.9(4) . . . . ?
C2 C3 C12 C10 55.9(8) . . . . ?
C2 C4 C5 C15 19.2(19) . . . . ?
C16 P1 C22 C23 54.9(2) . . . . ?
C16 P1 C22 C27 -76.4(2) . . . . ?
C16 P1 C28 C33 62.3(2) . . . . ?
C16 P1 C28 C29 -171.84(19) . . . . ?
C16 C17 C18 C19 -56.8(3) . . . . ?
C17 C16 C21 C20 -57.2(3) . . . . ?
C17 C18 C19 C20 54.9(3) . . . . ?
C18 C19 C20 C21 -55.4(3) . . . . ?
C19 C20 C21 C16 57.1(3) . . . . ?
C21 C16 C17 C18 57.3(3) . . . . ?
C22 P1 C16 C17 -76.8(2) . . . . ?
C22 P1 C16 C21 49.7(2) . . . . ?
C22 P1 C28 C33 177.66(18) . . . . ?
C22 P1 C28 C29 -56.4(2) . . . . ?
C22 C23 C24 C25 57.7(3) . . . . ?
C23 C22 C27 C26 58.1(3) . . . . ?
C23 C24 C25 C26 -56.2(3) . . . . ?
C24 C25 C26 C27 55.6(3) . . . . ?
C25 C26 C27 C22 -56.5(3) . . . . ?
C27 C22 C23 C24 -58.4(3) . . . . ?
C28 P1 C16 C17 33.6(2) . . . . ?
C28 P1 C16 C21 160.11(18) . . . . ?
C28 P1 C22 C23 -54.6(2) . . . . ?
C28 P1 C22 C27 174.06(18) . . . . ?
C28 C33 C32 C31 -57.1(3) . . . . ?
C33 C28 C29 C30 -56.3(3) . . . . ?
C33 C32 C31 C30 55.8(3) . . . . ?
C32 C31 C30 C29 -56.6(3) . . . . ?
C31 C30 C29 C28 57.2(3) . . . . ?
C29 C28 C33 C32 56.9(3) . . . . ?
C40 P2 C46 C47 -51.6(2) . . . . ?
C40 P2 C46 C51 79.2(2) . . . . ?
C40 P2 C34 C39 -76.4(2) . . . . ?
C40 P2 C34 C35 157.75(19) . . . . ?
C40 C45 C44 C43 -57.0(3) . . . . ?
C45 C40 C41 C42 -55.7(3) . . . . ?
C45 C44 C43 C42 56.5(3) . . . . ?
C44 C43 C42 C41 -56.0(3) . . . . ?
C43 C42 C41 C40 55.8(3) . . . . ?
C41 C40 C45 C44 56.3(3) . . . . ?
C46 P2 C40 C45 -44.4(2) . . . . ?
C46 P2 C40 C41 83.9(2) . . . . ?
C46 P2 C34 C39 168.55(18) . . . . ?
C46 P2 C34 C35 42.7(2) . . . . ?
C46 C47 C48 C49 -56.3(3) . . . . ?
C47 C46 C51 C50 -53.7(3) . . . . ?
C47 C48 C49 C50 58.8(3) . . . . ?
C48 C49 C50 C51 -59.0(3) . . . . ?
C49 C50 C51 C46 55.7(3) . . . . ?
C51 C46 C47 C48 54.5(3) . . . . ?
C34 P2 C40 C45 -154.02(18) . . . . ?
C34 P2 C40 C41 -25.7(2) . . . . ?
C34 P2 C46 C47 60.0(2) . . . . ?
C34 P2 C46 C51 -169.24(19) . . . . ?
C34 C39 C38 C37 54.3(3) . . . . ?
C39 C34 C35 C36 56.0(3) . . . . ?
C39 C38 C37 C36 -55.7(3) . . . . ?
C38 C37 C36 C35 58.6(3) . . . . ?
C37 C36 C35 C34 -58.9(3) . . . . ?
C35 C34 C39 C38 -54.2(3) . . . . ?
C53 C52 C58 C59 8.8(17) . . . . ?
C53 C54 C55 C56 170.2(4) . . . . ?
C54 C55 C56 C57 -179.5(5) . . . . ?
C10 C12 C11 C9 63.9(10) . . . . ?
C10 C8 C15 Ir1 98(3) . . . . ?
C10 C8 C15 C5 -2(4) . . . . ?
C5 C4 C2 Ir1 -3.4(10) . . . . ?
C5 C4 C2 C3 -84.9(10) . . . . ?
C58 C52 C53 C54 -5.9(18) . . . . ?
C58 C59 C60 C61 146(3) . . . . ?
C60 C59 C58 C52 156(2) . . . . ?
C62 C61 C60 C59 -166(3) . . . . ?



####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1403010'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_date             2015-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C37 H66 Cl5 P2 Pt Ru, C24 H20 As, C H2 Cl2, C O, O'
_chemical_formula_sum            'C63 H88 As Cl7 O2 P2 Pt Ru'
_chemical_formula_weight         1558.50
_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 0.0030 0.0020 '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'
As As 0.0500 2.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 '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 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7030 8.3900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2590 0.8360 '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                   11.3070(19)
_cell_length_b                   13.3050(9)
_cell_length_c                   24.398(5)
_cell_angle_alpha                75.582(9)
_cell_angle_beta                 88.059(13)
_cell_angle_gamma                71.085(6)
_cell_volume                     3358.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.160
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.125
_exptl_special_details           
;
 ?
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 10 0.097
0 -2 -1 0.080
0 0 -1 0.028
0 2 1 0.070
1 0 0 0.202
1 2 0 0.150
-4 -3 0 0.110


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48384
_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         26.372
_diffrn_reflns_theta_min         1.672
_diffrn_ambient_temperature      122.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11959
_reflns_number_total             13687
_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         2.310
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         13687
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0220P)²+8.1606P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0727
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3A) = Uanis(O3)
3. Same fragment restrains
{C61, C62, C63, C64, C65, C66} sigma for 1-2: 0.02, 1-3: 0.04
as
{C61A, C62A, C63A, C64A, C65A, C66A}
4. Others
 Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63C)=
 Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=Sof(C65A)=Sof(H65C)=Sof(H65D)=
 Sof(C66A)=Sof(H66C)=Sof(H66D)=1-FVAR(1)
 Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=FVAR(1)
 Sof(O3A)=1-FVAR(2)
 Sof(O3)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C41(H41), C51(H51), C61(H61), C61A(H61A)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
  C36(H36A,H36B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B), C56(H56A,H56B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
  C65(H65A,H65B), C66(H66A,H66B), C62A(H62C,H62D), C63A(H63C,H63D), C64A(H64C,
 H64D), C65A(H65C,H65D), C66A(H66C,H66D), C95(H95A,H95B)
5.c Aromatic/amide H refined with riding coordinates:
 C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79),
 C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88),
  C90(H90), C91(H91), C92(H92), C93(H93), C94(H94)
;
_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
Pt Pt 1.04772(2) 0.37601(2) 0.78416(2) 0.01328(4) Uani 1 1 d . . . . .
C C 0.9605(3) 0.4719(3) 0.71745(15) 0.0141(7) Uani 1 1 d . . . . .
Ru Ru 0.87281(2) 0.56587(2) 0.66128(2) 0.01018(6) Uani 1 1 d . . . . .
P1 P 0.80304(8) 0.44000(7) 0.62334(4) 0.01161(17) Uani 1 1 d . . . . .
P2 P 0.91365(8) 0.72170(7) 0.68163(4) 0.01195(17) Uani 1 1 d . . . . .
Cl1 Cl 1.15281(9) 0.26265(8) 0.87057(4) 0.0259(2) Uani 1 1 d . . . . .
Cl2 Cl 1.23326(8) 0.32626(7) 0.73945(4) 0.01945(18) Uani 1 1 d . . . . .
Cl3 Cl 0.86393(9) 0.42050(8) 0.83095(4) 0.0268(2) Uani 1 1 d . . . . .
Cl4 Cl 1.01001(8) 0.56986(7) 0.58659(4) 0.01943(18) Uani 1 1 d . . . . .
Cl5 Cl 0.67880(8) 0.62167(7) 0.70268(4) 0.01878(18) Uani 1 1 d . . . . .
As As 0.45468(3) 0.71033(3) 0.90263(2) 0.01553(8) Uani 1 1 d . . . . .
C11 C 0.9304(3) 0.3372(3) 0.59746(15) 0.0146(7) Uani 1 1 d . . . . .
H11 H 0.9599 0.3806 0.5635 0.017 Uiso 1 1 calc R . . . .
C12 C 1.0467(3) 0.2778(3) 0.63813(16) 0.0188(8) Uani 1 1 d . . . . .
H12A H 1.0763 0.3326 0.6493 0.023 Uiso 1 1 calc R . . . .
H12B H 1.0246 0.2318 0.6728 0.023 Uiso 1 1 calc R . . . .
C13 C 1.1511(4) 0.2056(3) 0.60970(19) 0.0260(9) Uani 1 1 d . . . . .
H13A H 1.1787 0.2526 0.5772 0.031 Uiso 1 1 calc R . . . .
H13B H 1.2236 0.1652 0.6371 0.031 Uiso 1 1 calc R . . . .
C14 C 1.1076(4) 0.1234(3) 0.5888(2) 0.0307(10) Uani 1 1 d . . . . .
H14A H 1.1763 0.0796 0.5696 0.037 Uiso 1 1 calc R . . . .
H14B H 1.0859 0.0726 0.6215 0.037 Uiso 1 1 calc R . . . .
C15 C 0.9934(4) 0.1837(3) 0.54756(18) 0.0275(9) Uani 1 1 d . . . . .
H15A H 0.9648 0.1295 0.5353 0.033 Uiso 1 1 calc R . . . .
H15B H 1.0170 0.2303 0.5136 0.033 Uiso 1 1 calc R . . . .
C16 C 0.8866(4) 0.2553(3) 0.57523(17) 0.0199(8) Uani 1 1 d . . . . .
H16A H 0.8575 0.2081 0.6071 0.024 Uiso 1 1 calc R . . . .
H16B H 0.8154 0.2963 0.5472 0.024 Uiso 1 1 calc R . . . .
C21 C 0.6960(3) 0.5142(3) 0.55937(15) 0.0151(7) Uani 1 1 d . . . . .
H21 H 0.6591 0.4604 0.5510 0.018 Uiso 1 1 calc R . . . .
C22 C 0.7604(3) 0.5541(3) 0.50541(15) 0.0190(7) Uani 1 1 d . . . . .
H22A H 0.7981 0.6083 0.5114 0.023 Uiso 1 1 calc R . . . .
H22B H 0.8284 0.4912 0.4976 0.023 Uiso 1 1 calc R . . . .
C23 C 0.6658(4) 0.6068(3) 0.45456(16) 0.0206(8) Uani 1 1 d . . . . .
H23A H 0.7082 0.6331 0.4205 0.025 Uiso 1 1 calc R . . . .
H23B H 0.6320 0.5512 0.4471 0.025 Uiso 1 1 calc R . . . .
C24 C 0.5586(4) 0.7026(3) 0.46582(17) 0.0233(8) Uani 1 1 d . . . . .
H24A H 0.4977 0.7345 0.4328 0.028 Uiso 1 1 calc R . . . .
H24B H 0.5916 0.7604 0.4709 0.028 Uiso 1 1 calc R . . . .
C25 C 0.4927(4) 0.6648(3) 0.51902(17) 0.0245(8) Uani 1 1 d . . . . .
H25A H 0.4261 0.7288 0.5266 0.029 Uiso 1 1 calc R . . . .
H25B H 0.4528 0.6122 0.5126 0.029 Uiso 1 1 calc R . . . .
C26 C 0.5854(3) 0.6098(3) 0.57046(16) 0.0183(7) Uani 1 1 d . . . . .
H26A H 0.5415 0.5819 0.6036 0.022 Uiso 1 1 calc R . . . .
H26B H 0.6177 0.6649 0.5796 0.022 Uiso 1 1 calc R . . . .
C31 C 0.7078(3) 0.3704(3) 0.67330(15) 0.0141(7) Uani 1 1 d . . . . .
H31 H 0.6574 0.4256 0.6936 0.017 Uiso 1 1 calc R . . . .
C32 C 0.6126(3) 0.3345(3) 0.64559(16) 0.0184(8) Uani 1 1 d . . . . .
H32A H 0.5545 0.3992 0.6189 0.022 Uiso 1 1 calc R . . . .
H32B H 0.6576 0.2813 0.6238 0.022 Uiso 1 1 calc R . . . .
C33 C 0.5376(4) 0.2817(3) 0.69047(18) 0.0256(9) Uani 1 1 d . . . . .
H33A H 0.4863 0.3372 0.7098 0.031 Uiso 1 1 calc R . . . .
H33B H 0.4801 0.2566 0.6717 0.031 Uiso 1 1 calc R . . . .
C34 C 0.6236(4) 0.1844(3) 0.73430(19) 0.0268(9) Uani 1 1 d . . . . .
H34A H 0.6707 0.1265 0.7156 0.032 Uiso 1 1 calc R . . . .
H34B H 0.5728 0.1534 0.7632 0.032 Uiso 1 1 calc R . . . .
C35 C 0.7153(4) 0.2208(3) 0.76292(16) 0.0216(8) Uani 1 1 d . . . . .
H35A H 0.7727 0.1563 0.7900 0.026 Uiso 1 1 calc R . . . .
H35B H 0.6682 0.2739 0.7844 0.026 Uiso 1 1 calc R . . . .
C36 C 0.7918(3) 0.2741(3) 0.71905(16) 0.0186(7) Uani 1 1 d . . . . .
H36A H 0.8463 0.2182 0.7008 0.022 Uiso 1 1 calc R . . . .
H36B H 0.8463 0.3009 0.7385 0.022 Uiso 1 1 calc R . . . .
C41 C 1.0725(3) 0.7278(3) 0.66521(16) 0.0151(7) Uani 1 1 d . . . . .
H41 H 1.0750 0.7413 0.6231 0.018 Uiso 1 1 calc R . . . .
C42 C 1.1776(3) 0.6180(3) 0.68864(17) 0.0187(8) Uani 1 1 d . . . . .
H42A H 1.1853 0.6023 0.7305 0.022 Uiso 1 1 calc R . . . .
H42B H 1.1564 0.5578 0.6788 0.022 Uiso 1 1 calc R . . . .
C43 C 1.3024(3) 0.6232(3) 0.66370(19) 0.0247(9) Uani 1 1 d . . . . .
H43A H 1.3695 0.5530 0.6798 0.030 Uiso 1 1 calc R . . . .
H43B H 1.2964 0.6338 0.6221 0.030 Uiso 1 1 calc R . . . .
C44 C 1.3359(4) 0.7175(3) 0.6769(2) 0.0281(9) Uani 1 1 d . . . . .
H44A H 1.3497 0.7033 0.7184 0.034 Uiso 1 1 calc R . . . .
H44B H 1.4147 0.7215 0.6590 0.034 Uiso 1 1 calc R . . . .
C45 C 1.2318(3) 0.8271(3) 0.65511(19) 0.0247(9) Uani 1 1 d . . . . .
H45A H 1.2241 0.8454 0.6132 0.030 Uiso 1 1 calc R . . . .
H45B H 1.2535 0.8859 0.6662 0.030 Uiso 1 1 calc R . . . .
C46 C 1.1062(3) 0.8220(3) 0.67925(17) 0.0188(8) Uani 1 1 d . . . . .
H46A H 1.0397 0.8925 0.6631 0.023 Uiso 1 1 calc R . . . .
H46B H 1.1114 0.8109 0.7209 0.023 Uiso 1 1 calc R . . . .
C51 C 0.8759(3) 0.7350(3) 0.75475(15) 0.0189(8) Uani 1 1 d . . . . .
H51 H 0.8077 0.7021 0.7654 0.023 Uiso 1 1 calc R . . . .
C52 C 0.8228(4) 0.8526(3) 0.76215(16) 0.0223(8) Uani 1 1 d . . . . .
H52A H 0.8867 0.8895 0.7526 0.027 Uiso 1 1 calc R . . . .
H52B H 0.7489 0.8945 0.7357 0.027 Uiso 1 1 calc R . . . .
C53 C 0.7850(4) 0.8523(4) 0.82300(18) 0.0326(10) Uani 1 1 d . . . . .
H53A H 0.7563 0.9285 0.8271 0.039 Uiso 1 1 calc R . . . .
H53B H 0.7144 0.8231 0.8310 0.039 Uiso 1 1 calc R . . . .
C54 C 0.8937(4) 0.7826(4) 0.86585(18) 0.0330(10) Uani 1 1 d . . . . .
H54A H 0.9608 0.8164 0.8606 0.040 Uiso 1 1 calc R . . . .
H54B H 0.8646 0.7808 0.9047 0.040 Uiso 1 1 calc R . . . .
C55 C 0.9461(4) 0.6658(4) 0.85897(17) 0.0313(10) Uani 1 1 d . . . . .
H55A H 0.8819 0.6292 0.8683 0.038 Uiso 1 1 calc R . . . .
H55B H 1.0195 0.6240 0.8857 0.038 Uiso 1 1 calc R . . . .
C56 C 0.9852(4) 0.6657(3) 0.79825(16) 0.0230(8) Uani 1 1 d . . . . .
H56A H 1.0148 0.5893 0.7944 0.028 Uiso 1 1 calc R . . . .
H56B H 1.0554 0.6954 0.7904 0.028 Uiso 1 1 calc R . . . .
C61 C 0.815(2) 0.856(2) 0.6323(9) 0.021(5) Uani 0.438(5) 1 d D . P A 1
H61 H 0.8197 0.9161 0.6493 0.025 Uiso 0.438(5) 1 calc R . P A 1
C62 C 0.8589(7) 0.8815(6) 0.5730(3) 0.0183(18) Uani 0.438(5) 1 d D . P A 1
H62A H 0.8552 0.8248 0.5540 0.022 Uiso 0.438(5) 1 calc R . P A 1
H62B H 0.9471 0.8795 0.5746 0.022 Uiso 0.438(5) 1 calc R . P A 1
C63 C 0.7775(9) 0.9951(6) 0.5384(4) 0.0202(19) Uani 0.438(5) 1 d D . P A 1
H63A H 0.7869 1.0523 0.5555 0.024 Uiso 0.438(5) 1 calc R . P A 1
H63B H 0.8063 1.0085 0.4993 0.024 Uiso 0.438(5) 1 calc R . P A 1
C64 C 0.6411(16) 1.0031(16) 0.5366(7) 0.024(4) Uani 0.438(5) 1 d D . P A 1
H64A H 0.6307 0.9502 0.5165 0.029 Uiso 0.438(5) 1 calc R . P A 1
H64B H 0.5906 1.0778 0.5152 0.029 Uiso 0.438(5) 1 calc R . P A 1
C65 C 0.5934(8) 0.9789(7) 0.5961(4) 0.027(2) Uani 0.438(5) 1 d D . P A 1
H65A H 0.5053 0.9812 0.5937 0.033 Uiso 0.438(5) 1 calc R . P A 1
H65B H 0.5965 1.0356 0.6152 0.033 Uiso 0.438(5) 1 calc R . P A 1
C66 C 0.6746(7) 0.8649(6) 0.6307(4) 0.0183(19) Uani 0.438(5) 1 d D . P A 1
H66A H 0.6648 0.8078 0.6135 0.022 Uiso 0.438(5) 1 calc R . P A 1
H66B H 0.6461 0.8515 0.6698 0.022 Uiso 0.438(5) 1 calc R . P A 1
C61A C 0.7964(16) 0.8417(17) 0.6351(6) 0.011(3) Uani 0.562(5) 1 d D . P A 2
H61A H 0.7159 0.8511 0.6548 0.013 Uiso 0.562(5) 1 calc R . P A 2
C62A C 0.8158(6) 0.9526(5) 0.6220(3) 0.0175(15) Uani 0.562(5) 1 d D . P A 2
H62C H 0.8917 0.9496 0.6000 0.021 Uiso 0.562(5) 1 calc R . P A 2
H62D H 0.8289 0.9706 0.6578 0.021 Uiso 0.562(5) 1 calc R . P A 2
C63A C 0.7016(6) 1.0427(5) 0.5877(3) 0.0239(16) Uani 0.562(5) 1 d D . P A 2
H63C H 0.6271 1.0488 0.6108 0.029 Uiso 0.562(5) 1 calc R . P A 2
H63D H 0.7168 1.1141 0.5792 0.029 Uiso 0.562(5) 1 calc R . P A 2
C64A C 0.6763(13) 1.0181(13) 0.5330(6) 0.030(3) Uani 0.562(5) 1 d D . P A 2
H64C H 0.7464 1.0211 0.5079 0.035 Uiso 0.562(5) 1 calc R . P A 2
H64D H 0.5990 1.0747 0.5135 0.035 Uiso 0.562(5) 1 calc R . P A 2
C65A C 0.6612(6) 0.9047(5) 0.5437(3) 0.0235(16) Uani 0.562(5) 1 d D . P A 2
H65C H 0.6528 0.8881 0.5069 0.028 Uiso 0.562(5) 1 calc R . P A 2
H65D H 0.5838 0.9051 0.5640 0.028 Uiso 0.562(5) 1 calc R . P A 2
C66A C 0.7735(6) 0.8152(5) 0.5788(3) 0.0162(14) Uani 0.562(5) 1 d D . P A 2
H66C H 0.8492 0.8086 0.5566 0.019 Uiso 0.562(5) 1 calc R . P A 2
H66D H 0.7581 0.7439 0.5873 0.019 Uiso 0.562(5) 1 calc R . P A 2
C71 C 0.4440(3) 0.5953(3) 0.87135(16) 0.0166(7) Uani 1 1 d . . . . .
C72 C 0.3413(4) 0.5576(3) 0.88243(18) 0.0252(9) Uani 1 1 d . . . . .
H72 H 0.2812 0.5841 0.9080 0.030 Uiso 1 1 calc R . . . .
C73 C 0.3284(4) 0.4811(3) 0.85557(19) 0.0296(9) Uani 1 1 d . . . . .
H73 H 0.2594 0.4547 0.8629 0.035 Uiso 1 1 calc R . . . .
C74 C 0.4164(4) 0.4429(3) 0.81800(19) 0.0309(10) Uani 1 1 d . . . . .
H74 H 0.4062 0.3917 0.7990 0.037 Uiso 1 1 calc R . . . .
C75 C 0.5191(4) 0.4790(3) 0.80804(17) 0.0270(9) Uani 1 1 d . . . . .
H75 H 0.5794 0.4516 0.7827 0.032 Uiso 1 1 calc R . . . .
C76 C 0.5343(4) 0.5552(3) 0.83488(16) 0.0214(8) Uani 1 1 d . . . . .
H76 H 0.6051 0.5795 0.8284 0.026 Uiso 1 1 calc R . . . .
C77 C 0.6128(3) 0.6691(3) 0.94315(16) 0.0183(7) Uani 1 1 d . . . . .
C78 C 0.6980(4) 0.5641(3) 0.95115(17) 0.0241(8) Uani 1 1 d . . . . .
H78 H 0.6834 0.5131 0.9333 0.029 Uiso 1 1 calc R . . . .
C79 C 0.8057(4) 0.5347(3) 0.98584(18) 0.0294(9) Uani 1 1 d . . . . .
H79 H 0.8653 0.4632 0.9914 0.035 Uiso 1 1 calc R . . . .
C80 C 0.8262(4) 0.6090(4) 1.01212(18) 0.0315(10) Uani 1 1 d . . . . .
H80 H 0.8989 0.5880 1.0362 0.038 Uiso 1 1 calc R . . . .
C81 C 0.7409(4) 0.7137(4) 1.00331(18) 0.0323(10) Uani 1 1 d . . . . .
H81 H 0.7560 0.7645 1.0212 0.039 Uiso 1 1 calc R . . . .
C82 C 0.6337(4) 0.7456(3) 0.96857(17) 0.0265(9) Uani 1 1 d . . . . .
H82 H 0.5756 0.8178 0.9622 0.032 Uiso 1 1 calc R . . . .
C83 C 0.3269(3) 0.7364(3) 0.95581(16) 0.0193(8) Uani 1 1 d . . . . .
C84 C 0.2018(4) 0.7841(3) 0.93595(17) 0.0253(9) Uani 1 1 d . . . . .
H84 H 0.1806 0.8108 0.8964 0.030 Uiso 1 1 calc R . . . .
C85 C 0.1087(4) 0.7918(4) 0.97508(19) 0.0312(10) Uani 1 1 d . . . . .
H85 H 0.0232 0.8232 0.9621 0.037 Uiso 1 1 calc R . . . .
C86 C 0.1394(4) 0.7541(3) 1.03266(18) 0.0278(9) Uani 1 1 d . . . . .
H86 H 0.0750 0.7588 1.0589 0.033 Uiso 1 1 calc R . . . .
C87 C 0.2642(4) 0.7095(3) 1.05211(17) 0.0245(8) Uani 1 1 d . . . . .
H87 H 0.2853 0.6859 1.0917 0.029 Uiso 1 1 calc R . . . .
C88 C 0.3587(4) 0.6994(3) 1.01347(17) 0.0228(8) Uani 1 1 d . . . . .
H88 H 0.4441 0.6675 1.0266 0.027 Uiso 1 1 calc R . . . .
C89 C 0.4294(3) 0.8402(3) 0.84214(16) 0.0187(8) Uani 1 1 d . . . . .
C90 C 0.4553(4) 0.8323(3) 0.78698(17) 0.0235(8) Uani 1 1 d . . . . .
H90 H 0.4839 0.7626 0.7786 0.028 Uiso 1 1 calc R . . . .
C91 C 0.4387(4) 0.9278(3) 0.74424(18) 0.0293(9) Uani 1 1 d . . . . .
H91 H 0.4560 0.9233 0.7064 0.035 Uiso 1 1 calc R . . . .
C92 C 0.3971(4) 1.0295(3) 0.7566(2) 0.0317(10) Uani 1 1 d . . . . .
H92 H 0.3853 1.0944 0.7271 0.038 Uiso 1 1 calc R . . . .
C93 C 0.3726(4) 1.0369(3) 0.8117(2) 0.0320(10) Uani 1 1 d . . . . .
H93 H 0.3452 1.1067 0.8200 0.038 Uiso 1 1 calc R . . . .
C94 C 0.3880(4) 0.9425(3) 0.85470(19) 0.0269(9) Uani 1 1 d . . . . .
H94 H 0.3706 0.9474 0.8925 0.032 Uiso 1 1 calc R . . . .
C95 C 0.0455(5) 0.0871(4) 0.8204(2) 0.0434(12) Uani 1 1 d . . . . .
H95A H 0.1274 0.0871 0.8336 0.052 Uiso 1 1 calc R . . . .
H95B H -0.0016 0.1628 0.7991 0.052 Uiso 1 1 calc R . . . .
Cl6 Cl -0.03720(16) 0.04882(11) 0.87925(6) 0.0580(4) Uani 1 1 d . . . . .
Cl7 Cl 0.07098(13) -0.00067(11) 0.77478(6) 0.0498(3) Uani 1 1 d . . . . .
O1 O 0.7651(5) -0.0133(3) 0.99754(18) 0.0738(15) Uani 1 1 d . . . . .
C2 C 0.6643(5) -0.0052(4) 1.0198(2) 0.0425(12) Uani 1 1 d . . . . .
O3 O 0.5115(4) 0.1096(5) 0.9278(2) 0.0409(12) Uani 0.677(6) 1 d . . P B 1
O3A O 0.5135(9) 0.1655(11) 0.8944(5) 0.0409(12) Uani 0.323(6) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt C 1.873(4) . ?
Pt Cl1 2.3570(10) . ?
Pt Cl2 2.3094(9) . ?
Pt Cl3 2.3131(10) . ?
C Ru 1.691(4) . ?
Ru P1 2.4417(9) . ?
Ru P2 2.4305(9) . ?
Ru Cl4 2.3545(10) . ?
Ru Cl5 2.3561(9) . ?
P1 C11 1.853(3) . ?
P1 C21 1.860(4) . ?
P1 C31 1.871(3) . ?
P2 C41 1.850(3) . ?
P2 C51 1.858(4) . ?
P2 C61 1.91(2) . ?
P2 C61A 1.850(15) . ?
As C71 1.910(3) . ?
As C77 1.920(4) . ?
As C83 1.914(4) . ?
As C89 1.919(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.537(5) . ?
C11 C16 1.545(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.530(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.529(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C22 1.544(5) . ?
C21 C26 1.541(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.532(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.532(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.531(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.545(5) . ?
C31 C36 1.536(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.533(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.526(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.529(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.535(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 H41 1.0000 . ?
C41 C42 1.542(5) . ?
C41 C46 1.539(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.534(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.529(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.529(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.534(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C51 H51 1.0000 . ?
C51 C52 1.538(5) . ?
C51 C56 1.539(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.530(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.526(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.523(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.532(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C61 H61 1.0000 . ?
C61 C62 1.51(2) . ?
C61 C66 1.554(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.535(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.513(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.525(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.539(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C61A H61A 1.0000 . ?
C61A C62A 1.517(18) . ?
C61A C66A 1.548(19) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C63A 1.541(8) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.508(16) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.530(14) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.533(8) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C71 C72 1.401(5) . ?
C71 C76 1.393(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.389(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.392(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.386(5) . ?
C77 C82 1.399(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.396(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.385(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.396(5) . ?
C83 C88 1.388(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.394(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.384(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.396(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.390(5) . ?
C89 C94 1.397(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.391(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.387(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.384(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.387(6) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 Cl6 1.746(6) . ?
C95 Cl7 1.759(5) . ?
O1 C2 1.230(6) . ?

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
C Pt Cl1 177.01(10) . . ?
C Pt Cl2 92.86(10) . . ?
C Pt Cl3 88.73(10) . . ?
Cl2 Pt Cl1 89.17(4) . . ?
Cl2 Pt Cl3 178.20(3) . . ?
Cl3 Pt Cl1 89.28(4) . . ?
Ru C Pt 174.4(2) . . ?
C Ru P1 97.32(11) . . ?
C Ru P2 95.36(11) . . ?
C Ru Cl4 105.15(11) . . ?
C Ru Cl5 100.43(11) . . ?
P2 Ru P1 167.31(3) . . ?
Cl4 Ru P1 87.35(3) . . ?
Cl4 Ru P2 89.64(3) . . ?
Cl4 Ru Cl5 154.42(4) . . ?
Cl5 Ru P1 89.97(3) . . ?
Cl5 Ru P2 87.43(3) . . ?
C11 P1 Ru 114.24(11) . . ?
C11 P1 C21 103.14(16) . . ?
C11 P1 C31 110.17(15) . . ?
C21 P1 Ru 111.35(11) . . ?
C21 P1 C31 103.77(16) . . ?
C31 P1 Ru 113.22(11) . . ?
C41 P2 Ru 114.21(11) . . ?
C41 P2 C51 111.22(17) . . ?
C41 P2 C61 100.2(5) . . ?
C41 P2 C61A 109.4(5) . . ?
C51 P2 Ru 112.90(12) . . ?
C51 P2 C61 106.0(10) . . ?
C61 P2 Ru 111.3(8) . . ?
C61A P2 Ru 103.5(6) . . ?
C61A P2 C51 104.8(7) . . ?
C71 As C77 111.07(15) . . ?
C71 As C83 108.67(15) . . ?
C71 As C89 108.49(16) . . ?
C83 As C77 107.32(16) . . ?
C83 As C89 109.97(16) . . ?
C89 As C77 111.29(15) . . ?
P1 C11 H11 105.0 . . ?
C12 C11 P1 115.0(2) . . ?
C12 C11 H11 105.0 . . ?
C12 C11 C16 111.5(3) . . ?
C16 C11 P1 114.1(2) . . ?
C16 C11 H11 105.0 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.4(3) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.6(3) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.3(3) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.0(3) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C15 C16 C11 110.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
P1 C21 H21 106.3 . . ?
C22 C21 P1 114.9(2) . . ?
C22 C21 H21 106.3 . . ?
C26 C21 P1 112.0(2) . . ?
C26 C21 H21 106.3 . . ?
C26 C21 C22 110.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.6(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.7(3) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.7(3) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.0(3) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C21 C26 H26A 109.3 . . ?
C21 C26 H26B 109.3 . . ?
C25 C26 C21 111.6(3) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
P1 C31 H31 106.1 . . ?
C32 C31 P1 115.8(2) . . ?
C32 C31 H31 106.1 . . ?
C36 C31 P1 111.2(2) . . ?
C36 C31 H31 106.1 . . ?
C36 C31 C32 110.9(3) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.1(3) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.5(3) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C33 C34 C35 110.3(3) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.1(3) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C31 C36 H36A 109.2 . . ?
C31 C36 H36B 109.2 . . ?
C35 C36 C31 112.1(3) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
P2 C41 H41 105.1 . . ?
C42 C41 P2 113.6(2) . . ?
C42 C41 H41 105.1 . . ?
C46 C41 P2 116.9(2) . . ?
C46 C41 H41 105.1 . . ?
C46 C41 C42 109.8(3) . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 C41 110.3(3) . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 C42 110.7(3) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111.2(3) . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 C46 110.9(3) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C45 C46 C41 110.9(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
P2 C51 H51 105.5 . . ?
C52 C51 P2 116.3(3) . . ?
C52 C51 H51 105.5 . . ?
C52 C51 C56 110.5(3) . . ?
C56 C51 P2 112.6(3) . . ?
C56 C51 H51 105.5 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.1(3) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 C52 111.6(3) . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 C53 111.3(3) . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 C56 110.9(3) . . ?
H55A C55 H55B 108.1 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C51 C56 H56A 109.3 . . ?
C51 C56 H56B 109.3 . . ?
C55 C56 C51 111.5(3) . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
P2 C61 H61 106.3 . . ?
C62 C61 P2 116(2) . . ?
C62 C61 H61 106.3 . . ?
C62 C61 C66 110.4(11) . . ?
C66 C61 P2 111.2(10) . . ?
C66 C61 H61 106.3 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C61 C62 C63 111.0(13) . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 C62 111.1(9) . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C63 C64 C65 111.4(10) . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
C64 C65 C66 109.9(10) . . ?
H65A C65 H65B 108.2 . . ?
C66 C65 H65A 109.7 . . ?
C66 C65 H65B 109.7 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C65 C66 C61 110.9(10) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.0 . . ?
P2 C61A H61A 105.8 . . ?
C62A C61A P2 119.2(8) . . ?
C62A C61A H61A 105.8 . . ?
C62A C61A C66A 109.2(8) . . ?
C66A C61A P2 110.1(14) . . ?
C66A C61A H61A 105.8 . . ?
C61A C62A H62C 109.5 . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A C63A 110.7(7) . . ?
H62C C62A H62D 108.1 . . ?
C63A C62A H62C 109.5 . . ?
C63A C62A H62D 109.5 . . ?
C62A C63A H63C 109.3 . . ?
C62A C63A H63D 109.3 . . ?
H63C C63A H63D 108.0 . . ?
C64A C63A C62A 111.6(8) . . ?
C64A C63A H63C 109.3 . . ?
C64A C63A H63D 109.3 . . ?
C63A C64A H64C 109.4 . . ?
C63A C64A H64D 109.4 . . ?
C63A C64A C65A 111.3(8) . . ?
H64C C64A H64D 108.0 . . ?
C65A C64A H64C 109.4 . . ?
C65A C64A H64D 109.4 . . ?
C64A C65A H65C 109.4 . . ?
C64A C65A H65D 109.4 . . ?
C64A C65A C66A 111.4(7) . . ?
H65C C65A H65D 108.0 . . ?
C66A C65A H65C 109.4 . . ?
C66A C65A H65D 109.4 . . ?
C61A C66A H66C 109.3 . . ?
C61A C66A H66D 109.3 . . ?
C65A C66A C61A 111.4(9) . . ?
C65A C66A H66C 109.3 . . ?
C65A C66A H66D 109.3 . . ?
H66C C66A H66D 108.0 . . ?
C72 C71 As 119.5(3) . . ?
C76 C71 As 119.3(3) . . ?
C76 C71 C72 121.0(3) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 C71 119.2(4) . . ?
C73 C72 H72 120.4 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.1(4) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.4(4) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.5(4) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 H76 120.6 . . ?
C75 C76 C71 118.8(4) . . ?
C75 C76 H76 120.6 . . ?
C78 C77 As 121.1(3) . . ?
C78 C77 C82 121.2(4) . . ?
C82 C77 As 117.4(3) . . ?
C77 C78 H78 120.5 . . ?
C77 C78 C79 118.9(4) . . ?
C79 C78 H78 120.5 . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120.4(4) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.1(4) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 119.6 . . ?
C80 C81 C82 120.8(4) . . ?
C82 C81 H81 119.6 . . ?
C77 C82 H82 120.7 . . ?
C81 C82 C77 118.6(4) . . ?
C81 C82 H82 120.7 . . ?
C84 C83 As 119.2(3) . . ?
C88 C83 As 119.7(3) . . ?
C88 C83 C84 120.9(3) . . ?
C83 C84 H84 120.6 . . ?
C85 C84 C83 118.8(4) . . ?
C85 C84 H84 120.6 . . ?
C84 C85 H85 119.6 . . ?
C86 C85 C84 120.7(4) . . ?
C86 C85 H85 119.6 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.1(4) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 119.9(4) . . ?
C88 C87 H87 120.0 . . ?
C83 C88 C87 119.5(4) . . ?
C83 C88 H88 120.2 . . ?
C87 C88 H88 120.2 . . ?
C90 C89 As 120.5(3) . . ?
C90 C89 C94 120.5(4) . . ?
C94 C89 As 118.9(3) . . ?
C89 C90 H90 120.4 . . ?
C89 C90 C91 119.2(4) . . ?
C91 C90 H90 120.4 . . ?
C90 C91 H91 119.8 . . ?
C92 C91 C90 120.4(4) . . ?
C92 C91 H91 119.8 . . ?
C91 C92 H92 119.9 . . ?
C93 C92 C91 120.3(4) . . ?
C93 C92 H92 119.9 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0(4) . . ?
C94 C93 H93 120.0 . . ?
C89 C94 H94 120.2 . . ?
C93 C94 C89 119.6(4) . . ?
C93 C94 H94 120.2 . . ?
H95A C95 H95B 107.8 . . ?
Cl6 C95 H95A 109.0 . . ?
Cl6 C95 H95B 109.0 . . ?
Cl6 C95 Cl7 112.9(3) . . ?
Cl7 C95 H95A 109.0 . . ?
Cl7 C95 H95B 109.0 . . ?

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
Ru P1 C11 C12 47.5(3) . . . . ?
Ru P1 C11 C16 178.2(2) . . . . ?
Ru P1 C21 C22 73.3(3) . . . . ?
Ru P1 C21 C26 -53.6(3) . . . . ?
Ru P1 C31 C32 152.9(2) . . . . ?
Ru P1 C31 C36 -79.4(2) . . . . ?
Ru P2 C41 C42 -48.1(3) . . . . ?
Ru P2 C41 C46 -177.7(2) . . . . ?
Ru P2 C51 C52 -144.8(2) . . . . ?
Ru P2 C51 C56 86.3(3) . . . . ?
Ru P2 C61A C62A -161.5(12) . . . . ?
Ru P2 C61A C66A -34.4(9) . . . . ?
P1 C11 C12 C13 -173.2(2) . . . . ?
P1 C11 C16 C15 172.4(3) . . . . ?
P1 C21 C22 C23 176.1(2) . . . . ?
P1 C21 C26 C25 -175.6(2) . . . . ?
P1 C31 C32 C33 -178.3(2) . . . . ?
P1 C31 C36 C35 176.0(2) . . . . ?
P2 C41 C42 C43 168.9(3) . . . . ?
P2 C41 C46 C45 -171.2(3) . . . . ?
P2 C51 C52 C53 175.0(3) . . . . ?
P2 C51 C56 C55 -172.4(3) . . . . ?
P2 C61 C62 C63 -176.3(10) . . . . ?
P2 C61 C66 C65 173.7(13) . . . . ?
P2 C61A C62A C63A -174.3(10) . . . . ?
P2 C61A C66A C65A 170.2(6) . . . . ?
As C71 C72 C73 174.3(3) . . . . ?
As C71 C76 C75 -173.8(3) . . . . ?
As C77 C78 C79 -173.4(3) . . . . ?
As C77 C82 C81 173.0(3) . . . . ?
As C83 C84 C85 173.0(3) . . . . ?
As C83 C88 C87 -174.1(3) . . . . ?
As C89 C90 C91 -178.6(3) . . . . ?
As C89 C94 C93 178.3(3) . . . . ?
C11 P1 C21 C22 -49.6(3) . . . . ?
C11 P1 C21 C26 -176.5(2) . . . . ?
C11 P1 C31 C32 -77.8(3) . . . . ?
C11 P1 C31 C36 49.9(3) . . . . ?
C11 C12 C13 C14 -56.2(4) . . . . ?
C12 C11 C16 C15 -55.3(4) . . . . ?
C12 C13 C14 C15 57.5(4) . . . . ?
C13 C14 C15 C16 -57.5(4) . . . . ?
C14 C15 C16 C11 56.4(4) . . . . ?
C16 C11 C12 C13 54.9(4) . . . . ?
C21 P1 C11 C12 168.5(2) . . . . ?
C21 P1 C11 C16 -60.8(3) . . . . ?
C21 P1 C31 C32 32.0(3) . . . . ?
C21 P1 C31 C36 159.7(2) . . . . ?
C21 C22 C23 C24 58.1(4) . . . . ?
C22 C21 C26 C25 55.0(4) . . . . ?
C22 C23 C24 C25 -58.0(4) . . . . ?
C23 C24 C25 C26 56.4(4) . . . . ?
C24 C25 C26 C21 -55.3(4) . . . . ?
C26 C21 C22 C23 -56.2(4) . . . . ?
C31 P1 C11 C12 -81.2(3) . . . . ?
C31 P1 C11 C16 49.4(3) . . . . ?
C31 P1 C21 C22 -164.6(2) . . . . ?
C31 P1 C21 C26 68.5(3) . . . . ?
C31 C32 C33 C34 -56.5(4) . . . . ?
C32 C31 C36 C35 -53.6(4) . . . . ?
C32 C33 C34 C35 57.8(4) . . . . ?
C33 C34 C35 C36 -56.7(4) . . . . ?
C34 C35 C36 C31 55.4(4) . . . . ?
C36 C31 C32 C33 53.8(4) . . . . ?
C41 P2 C51 C52 85.3(3) . . . . ?
C41 P2 C51 C56 -43.6(3) . . . . ?
C41 P2 C61A C62A -39.4(16) . . . . ?
C41 P2 C61A C66A 87.8(8) . . . . ?
C41 C42 C43 C44 57.7(4) . . . . ?
C42 C41 C46 C45 57.5(4) . . . . ?
C42 C43 C44 C45 -56.5(5) . . . . ?
C43 C44 C45 C46 55.7(5) . . . . ?
C44 C45 C46 C41 -56.4(4) . . . . ?
C46 C41 C42 C43 -58.0(4) . . . . ?
C51 P2 C41 C42 81.1(3) . . . . ?
C51 P2 C41 C46 -48.5(3) . . . . ?
C51 P2 C61A C62A 79.9(13) . . . . ?
C51 P2 C61A C66A -152.9(7) . . . . ?
C51 C52 C53 C54 55.5(4) . . . . ?
C52 C51 C56 C55 55.7(4) . . . . ?
C52 C53 C54 C55 -55.8(5) . . . . ?
C53 C54 C55 C56 55.8(5) . . . . ?
C54 C55 C56 C51 -56.1(4) . . . . ?
C56 C51 C52 C53 -55.1(4) . . . . ?
C61 P2 C41 C42 -167.2(10) . . . . ?
C61 P2 C41 C46 63.2(11) . . . . ?
C61 P2 C51 C52 -22.7(6) . . . . ?
C61 P2 C51 C56 -151.6(6) . . . . ?
C61 P2 C61A C62A -18(9) . . . . ?
C61 P2 C61A C66A 109(10) . . . . ?
C61 C62 C63 C64 -57.0(14) . . . . ?
C62 C61 C66 C65 -57(2) . . . . ?
C62 C63 C64 C65 57.0(16) . . . . ?
C63 C64 C65 C66 -56.6(15) . . . . ?
C64 C65 C66 C61 56.0(16) . . . . ?
C66 C61 C62 C63 56(2) . . . . ?
C61A P2 C41 C42 -163.6(8) . . . . ?
C61A P2 C41 C46 66.8(8) . . . . ?
C61A P2 C51 C52 -32.8(6) . . . . ?
C61A P2 C51 C56 -161.8(5) . . . . ?
C61A C62A C63A C64A -58.2(12) . . . . ?
C62A C61A C66A C65A -57.3(13) . . . . ?
C62A C63A C64A C65A 55.0(11) . . . . ?
C63A C64A C65A C66A -53.6(12) . . . . ?
C64A C65A C66A C61A 55.0(11) . . . . ?
C66A C61A C62A C63A 58.1(14) . . . . ?
C71 C72 C73 C74 -0.3(7) . . . . ?
C72 C71 C76 C75 1.9(6) . . . . ?
C72 C73 C74 C75 1.5(7) . . . . ?
C73 C74 C75 C76 -1.0(7) . . . . ?
C74 C75 C76 C71 -0.7(6) . . . . ?
C76 C71 C72 C73 -1.5(6) . . . . ?
C77 C78 C79 C80 0.5(6) . . . . ?
C78 C77 C82 C81 -1.4(6) . . . . ?
C78 C79 C80 C81 -1.2(6) . . . . ?
C79 C80 C81 C82 0.5(6) . . . . ?
C80 C81 C82 C77 0.7(6) . . . . ?
C82 C77 C78 C79 0.7(6) . . . . ?
C83 C84 C85 C86 0.8(6) . . . . ?
C84 C83 C88 C87 0.4(6) . . . . ?
C84 C85 C86 C87 1.0(6) . . . . ?
C85 C86 C87 C88 -2.1(6) . . . . ?
C86 C87 C88 C83 1.4(6) . . . . ?
C88 C83 C84 C85 -1.5(6) . . . . ?
C89 C90 C91 C92 0.1(6) . . . . ?
C90 C89 C94 C93 0.1(6) . . . . ?
C90 C91 C92 C93 0.5(6) . . . . ?
C91 C92 C93 C94 -0.9(7) . . . . ?
C92 C93 C94 C89 0.6(6) . . . . ?
C94 C89 C90 C91 -0.4(6) . . . . ?



####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1403011'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_date             2015-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C45 H78 Cl3 P2 Rh Ru, C H2 Cl2'
_chemical_formula_sum            'C46 H80 Cl5 P2 Rh Ru'
_chemical_formula_weight         1076.27
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'

_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                   10.9350(12)
_cell_length_b                   12.9950(5)
_cell_length_c                   18.693(3)
_cell_angle_alpha                78.174(4)
_cell_angle_beta                 75.183(12)
_cell_angle_gamma                75.241(8)
_cell_volume                     2455.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.012
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.179
_exptl_crystal_size_max          0.297
_exptl_special_details           
;
 ?
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.094
0 0 -1 0.101
0 0 1 0.078
0 -1 0 0.100
-1 0 -1 0.119
1 0 1 0.128
1 0 -1 0.169


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54616
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_temperature      122(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9186
_reflns_number_total             10014
_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         0.727
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0194
_refine_ls_restrained_S_all      1.082
_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)+(0.0170P)²+2.1830P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0504
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-C2AA \\sim Cl2A-C2AB \\sim Cl1-C2AA \\sim Cl1A-C2AB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C7)
Uanis(C2AB) = Uanis(C2AA)
4. Others
 Sof(C2AB)=Sof(H2AC)=Sof(H2AD)=Sof(Cl2A)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=FVAR(1)
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H33A(0.5) H33(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) C47(0.5) H47(0.5) C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5)
 H50B(0.5) H4B(0.5) H4A(0.5) C6(0.5) H6(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5)
 H10(0.5) C12(0.5) H12A(0.5) H12B(0.5) C3AA(0.5) H3AA(0.5) H3AB(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) C3(0.5) H3(0.5)
5.a Riding coordinates:
 C33(H33A), C33(H33), C47(H47), C4(H4B), C4(H4A), C6(H6), C10(H10), C3(H3)
5.b Ternary CH refined with riding coordinates:
 C15(H15), C22(H22), C25(H25), C27(H27), C32(H32), C36(H36)
5.c Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C11(H11A,H11B), C1AA(H1AA,H1AB), C13(H13A,H13B), C14(H14A,
 H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B),
  C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B), C34(H34A,H34B), C35(H35A,
 H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
  C46(H46A,H46B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,
 H51B), C52(H52A,H52B), C9(H9A,H9B), C12(H12A,H12B), C2AA(H2AA,H2AB), C3AA(H3AA,
 H3AB), C7(H7A,H7B), C2AB(H2AC,H2AD)
;
_atom_sites_solution_hydrogens   mixed
_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 0.26885(2) 0.08772(2) 0.73137(2) 0.01178(4) Uani 1 1 d . . . . .
Rh2 Rh 0.35463(2) -0.07925(2) 0.89659(2) 0.01734(4) Uani 1 1 d . . . . .
Cl3 Cl 0.04893(3) 0.13638(3) 0.79336(2) 0.01657(7) Uani 1 1 d . . . . .
P4 P 0.30623(4) 0.25607(3) 0.75060(2) 0.01311(8) Uani 1 1 d . . . . .
Cl5 Cl 0.57620(4) -0.13198(4) 0.84425(3) 0.03329(11) Uani 1 1 d . . . . .
Cl6 Cl 0.45288(4) 0.08259(3) 0.63185(2) 0.01929(8) Uani 1 1 d . . . . .
P7 P 0.22219(4) -0.04565(3) 0.67377(2) 0.01445(8) Uani 1 1 d . . . . .
C0AA C 0.30486(19) 0.37573(15) 0.60350(10) 0.0264(4) Uani 1 1 d . . . . .
H0AA H 0.2940 0.3158 0.5839 0.032 Uiso 1 1 calc R . . . .
H0AB H 0.3967 0.3697 0.5989 0.032 Uiso 1 1 calc R . . . .
C11 C 0.31241(15) 0.24204(13) 0.90282(9) 0.0173(3) Uani 1 1 d . . . . .
H11A H 0.3325 0.1648 0.9032 0.021 Uiso 1 1 calc R . . . .
H11B H 0.3933 0.2663 0.8890 0.021 Uiso 1 1 calc R . . . .
C1AA C 0.13850(16) -0.20740(13) 0.78815(9) 0.0209(3) Uani 1 1 d . . . . .
H1AA H 0.1920 -0.2652 0.7612 0.025 Uiso 1 1 calc R . . . .
H1AB H 0.1911 -0.1868 0.8152 0.025 Uiso 1 1 calc R . . . .
C13 C 0.24074(16) 0.26758(14) 0.98128(9) 0.0208(3) Uani 1 1 d . . . . .
H13A H 0.1634 0.2381 0.9967 0.025 Uiso 1 1 calc R . . . .
H13B H 0.2959 0.2337 1.0165 0.025 Uiso 1 1 calc R . . . .
C14 C 0.1917(2) 0.41944(14) 0.84658(10) 0.0277(4) Uani 1 1 d . . . . .
H14A H 0.2689 0.4492 0.8313 0.033 Uiso 1 1 calc R . . . .
H14B H 0.1362 0.4538 0.8116 0.033 Uiso 1 1 calc R . . . .
C15 C 0.16153(16) 0.02171(13) 0.58773(9) 0.0184(3) Uani 1 1 d . . . . .
H15 H 0.1149 -0.0266 0.5770 0.022 Uiso 1 1 calc R . . . .
C16 C 0.26415(18) 0.04410(15) 0.51619(9) 0.0237(4) Uani 1 1 d . . . . .
H16A H 0.3116 0.0937 0.5233 0.028 Uiso 1 1 calc R . . . .
H16B H 0.3252 -0.0224 0.5055 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2090(8) 0.0051(10) 1.0394(8) 0.0198(14) Uani 0.5 1 d . . P A 2
H17A H 0.2572 0.0609 1.0323 0.024 Uiso 0.5 1 calc R . P A 2
H17B H 0.1279 0.0252 1.0746 0.024 Uiso 0.5 1 calc R . P A 2
C18 C 0.06151(17) 0.12554(14) 0.60367(9) 0.0234(4) Uani 1 1 d . . . . .
H18A H -0.0053 0.1090 0.6469 0.028 Uiso 1 1 calc R . . . .
H18B H 0.1035 0.1753 0.6156 0.028 Uiso 1 1 calc R . . . .
C19 C 0.1205(2) 0.44266(15) 0.92561(10) 0.0337(5) Uani 1 1 d . . . . .
H19A H 0.0986 0.5198 0.9260 0.040 Uiso 1 1 calc R . . . .
H19B H 0.0405 0.4170 0.9394 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4642(2) -0.29874(16) 0.56299(12) 0.0375(5) Uani 1 1 d . . . . .
H20A H 0.4460 -0.3529 0.5407 0.045 Uiso 1 1 calc R . . . .
H20B H 0.5103 -0.2529 0.5233 0.045 Uiso 1 1 calc R . . . .
C21 C -0.0624(2) -0.27786(16) 0.80332(11) 0.0307(4) Uani 1 1 d . . . . .
H21A H -0.0146 -0.3394 0.7786 0.037 Uiso 1 1 calc R . . . .
H21B H -0.1365 -0.2984 0.8394 0.037 Uiso 1 1 calc R . . . .
C22 C 0.22980(15) 0.29741(12) 0.84461(9) 0.0164(3) Uani 1 1 d . . . . .
H22 H 0.1491 0.2713 0.8615 0.020 Uiso 1 1 calc R . . . .
C23 C 0.51399(16) 0.36540(13) 0.72925(10) 0.0208(3) Uani 1 1 d . . . . .
H23A H 0.4589 0.4254 0.7045 0.025 Uiso 1 1 calc R . . . .
H23B H 0.4991 0.3747 0.7812 0.025 Uiso 1 1 calc R . . . .
C24 C 0.1016(2) 0.19792(15) 0.46570(10) 0.0288(4) Uani 1 1 d . . . . .
H24A H 0.0601 0.2271 0.4236 0.035 Uiso 1 1 calc R . . . .
H24B H 0.1475 0.2498 0.4709 0.035 Uiso 1 1 calc R . . . .
C25 C 0.08928(15) -0.11066(13) 0.73249(9) 0.0175(3) Uani 1 1 d . . . . .
H25 H 0.0317 -0.0571 0.7629 0.021 Uiso 1 1 calc R . . . .
C26 C 0.74590(17) 0.26726(15) 0.72681(11) 0.0265(4) Uani 1 1 d . . . . .
H26A H 0.8346 0.2658 0.6997 0.032 Uiso 1 1 calc R . . . .
H26B H 0.7403 0.2749 0.7782 0.032 Uiso 1 1 calc R . . . .
C27 C 0.36485(16) -0.14853(13) 0.63909(9) 0.0195(3) Uani 1 1 d . . . . .
H27 H 0.4200 -0.1083 0.5993 0.023 Uiso 1 1 calc R . . . .
C28 C 0.71004(16) 0.16158(14) 0.72549(10) 0.0229(4) Uani 1 1 d . . . . .
H28A H 0.7649 0.1025 0.7511 0.027 Uiso 1 1 calc R . . . .
H28B H 0.7253 0.1498 0.6740 0.027 Uiso 1 1 calc R . . . .
C29 C 0.20317(19) 0.38836(15) 0.98263(10) 0.0273(4) Uani 1 1 d . . . . .
H29A H 0.1551 0.4025 1.0322 0.033 Uiso 1 1 calc R . . . .
H29B H 0.2806 0.4174 0.9710 0.033 Uiso 1 1 calc R . . . .
C30 C 0.31872(14) 0.00716(12) 0.80636(9) 0.0154(3) Uani 1 1 d . . . . .
C31 C 0.33647(18) -0.23101(15) 0.60070(10) 0.0268(4) Uani 1 1 d . . . . .
H31A H 0.2864 -0.2774 0.6375 0.032 Uiso 1 1 calc R . . . .
H31B H 0.2861 -0.1940 0.5636 0.032 Uiso 1 1 calc R . . . .
C32 C 0.48007(15) 0.25937(12) 0.72499(9) 0.0164(3) Uani 1 1 d . . . . .
H32 H 0.5064 0.2521 0.6717 0.020 Uiso 1 1 calc R . . . .
C33 C 0.17816(16) 0.00087(13) 0.96168(9) 0.0198(3) Uani 1 1 d . . . . .
H33A H 0.1393 0.0709 0.9364 0.024 Uiso 0.5 1 d R . P A 2
H33 H 0.1395 0.0706 0.9360 0.024 Uiso 0.5 1 d R . P A 1
C34 C 0.44926(17) -0.20347(14) 0.69628(11) 0.0256(4) Uani 1 1 d . . . . .
H34A H 0.4692 -0.1493 0.7177 0.031 Uiso 1 1 calc R . . . .
H34B H 0.4024 -0.2482 0.7365 0.031 Uiso 1 1 calc R . . . .
C35 C 0.03225(19) 0.48811(16) 0.64766(12) 0.0319(4) Uani 1 1 d . . . . .
H35A H -0.0586 0.4915 0.6510 0.038 Uiso 1 1 calc R . . . .
H35B H 0.0385 0.5489 0.6682 0.038 Uiso 1 1 calc R . . . .
C36 C 0.23518(15) 0.37212(12) 0.68596(9) 0.0159(3) Uani 1 1 d . . . . .
H36 H 0.2443 0.4369 0.7015 0.019 Uiso 1 1 calc R . . . .
C37 C 0.56781(15) 0.16301(13) 0.76327(10) 0.0199(3) Uani 1 1 d . . . . .
H37A H 0.5537 0.1685 0.8159 0.024 Uiso 1 1 calc R . . . .
H37B H 0.5464 0.0965 0.7597 0.024 Uiso 1 1 calc R . . . .
C38 C 0.65610(17) 0.36362(14) 0.69143(11) 0.0258(4) Uani 1 1 d . . . . .
H38A H 0.6690 0.3602 0.6386 0.031 Uiso 1 1 calc R . . . .
H38B H 0.6777 0.4296 0.6959 0.031 Uiso 1 1 calc R . . . .
C39 C 0.02379(18) -0.24637(14) 0.84349(10) 0.0251(4) Uani 1 1 d . . . . .
H39A H 0.0559 -0.3079 0.8781 0.030 Uiso 1 1 calc R . . . .
H39B H -0.0266 -0.1896 0.8723 0.030 Uiso 1 1 calc R . . . .
C40 C 0.1971(2) 0.09265(15) 0.45090(10) 0.0274(4) Uani 1 1 d . . . . .
H40A H 0.2616 0.1057 0.4056 0.033 Uiso 1 1 calc R . . . .
H40B H 0.1516 0.0420 0.4434 0.033 Uiso 1 1 calc R . . . .
C41 C 0.08934(17) 0.38326(14) 0.69367(11) 0.0250(4) Uani 1 1 d . . . . .
H41A H 0.0750 0.3226 0.6766 0.030 Uiso 1 1 calc R . . . .
H41B H 0.0458 0.3826 0.7459 0.030 Uiso 1 1 calc R . . . .
C42 C -0.10838(19) -0.18534(18) 0.74601(11) 0.0326(4) Uani 1 1 d . . . . .
H42A H -0.1656 -0.1275 0.7716 0.039 Uiso 1 1 calc R . . . .
H42B H -0.1576 -0.2091 0.7185 0.039 Uiso 1 1 calc R . . . .
C43 C 0.1626(6) -0.2033(6) 0.9800(4) 0.0241(13) Uani 0.5 1 d . . P A 2
H43A H 0.1020 -0.1941 1.0274 0.029 Uiso 0.5 1 calc R . P A 2
H43B H 0.1198 -0.2336 0.9524 0.029 Uiso 0.5 1 calc R . P A 2
C44 C -0.00112(19) 0.17946(16) 0.53702(10) 0.0290(4) Uani 1 1 d . . . . .
H44A H -0.0537 0.1343 0.5295 0.035 Uiso 1 1 calc R . . . .
H44B H -0.0574 0.2479 0.5477 0.035 Uiso 1 1 calc R . . . .
C45 C 0.57486(19) -0.27276(16) 0.65805(13) 0.0350(5) Uani 1 1 d . . . . .
H45A H 0.6258 -0.2266 0.6217 0.042 Uiso 1 1 calc R . . . .
H45B H 0.6249 -0.3107 0.6952 0.042 Uiso 1 1 calc R . . . .
C46 C 0.5488(2) -0.35358(16) 0.61903(14) 0.0428(6) Uani 1 1 d . . . . .
H46A H 0.5061 -0.4046 0.6560 0.051 Uiso 1 1 calc R . . . .
H46B H 0.6303 -0.3932 0.5932 0.051 Uiso 1 1 calc R . . . .
C47 C 0.3858(5) -0.1583(5) 1.0154(3) 0.0206(11) Uani 0.5 1 d . . P A 2
H47 H 0.4748 -0.1681 1.0211 0.025 Uiso 0.5 1 d R . P A 2
C48 C 0.2481(2) 0.48241(16) 0.55879(10) 0.0329(4) Uani 1 1 d . . . . .
H48A H 0.2632 0.5418 0.5770 0.039 Uiso 1 1 calc R . . . .
H48B H 0.2917 0.4845 0.5065 0.039 Uiso 1 1 calc R . . . .
C49 C 0.2562(4) -0.2380(3) 1.0343(2) 0.0240(7) Uani 0.5 1 d . . P A 1
H49A H 0.2322 -0.2279 1.0865 0.029 Uiso 0.5 1 calc R . P A 1
H49B H 0.2751 -0.3149 1.0335 0.029 Uiso 0.5 1 calc R . P A 1
C50 C 0.3120(4) -0.0249(3) 1.05581(19) 0.0239(7) Uani 0.5 1 d . . P A 1
H50A H 0.3438 0.0411 1.0441 0.029 Uiso 0.5 1 calc R . P A 1
H50B H 0.3079 -0.0512 1.1086 0.029 Uiso 0.5 1 calc R . P A 1
C51 C 0.1036(2) 0.49530(16) 0.56581(12) 0.0359(5) Uani 1 1 d . . . . .
H51A H 0.0889 0.4394 0.5436 0.043 Uiso 1 1 calc R . . . .
H51B H 0.0697 0.5644 0.5387 0.043 Uiso 1 1 calc R . . . .
C52 C 0.00383(18) -0.14246(17) 0.69077(10) 0.0282(4) Uani 1 1 d . . . . .
H52A H -0.0304 -0.0803 0.6574 0.034 Uiso 1 1 calc R . . . .
H52B H 0.0556 -0.1974 0.6607 0.034 Uiso 1 1 calc R . . . .
C4 C 0.15573(16) -0.08671(14) 0.93902(10) 0.0225(4) Uani 1 1 d . . . . .
H4B H 0.1039 -0.0672 0.9007 0.027 Uiso 0.5 1 d R . P A 2
H4A H 0.1044 -0.0665 0.9004 0.027 Uiso 0.5 1 d R . P A 1
C6 C 0.4065(4) -0.1068(4) 1.0112(2) 0.0212(9) Uani 0.5 1 d . . P A 1
H6 H 0.4978 -0.1101 1.0094 0.025 Uiso 0.5 1 d R . P A 1
C9 C 0.2856(4) -0.0999(3) 1.0735(2) 0.0284(8) Uani 0.5 1 d . . P A 2
H9A H 0.3282 -0.0850 1.1086 0.034 Uiso 0.5 1 calc R . P A 2
H9B H 0.2265 -0.1459 1.1010 0.034 Uiso 0.5 1 calc R . P A 2
C10 C 0.3677(5) -0.2376(4) 0.9838(3) 0.0245(10) Uani 0.5 1 d . . P A 2
H10 H 0.4456 -0.2933 0.9708 0.029 Uiso 0.5 1 d R . P A 2
C12 C 0.2410(4) -0.2740(3) 0.9961(3) 0.0319(9) Uani 0.5 1 d . . P A 2
H12A H 0.2532 -0.3298 0.9660 0.038 Uiso 0.5 1 calc R . P A 2
H12B H 0.2149 -0.3037 1.0482 0.038 Uiso 0.5 1 calc R . P A 2
Cl1 Cl 0.2182(5) 0.5113(5) 0.1772(3) 0.0394(9) Uani 0.338(12) 1 d D . P B 1
Cl2 Cl 0.4939(5) 0.4874(6) 0.1078(5) 0.0701(18) Uani 0.338(12) 1 d D . P B 1
C2AA C 0.3609(14) 0.425(2) 0.138(2) 0.0635(16) Uani 0.338(12) 1 d D . P B 1
H2AA H 0.3807 0.3625 0.1743 0.076 Uiso 0.338(12) 1 calc R . P B 1
H2AB H 0.3467 0.4012 0.0952 0.076 Uiso 0.338(12) 1 calc R . P B 1
C3AA C 0.1224(6) -0.1830(6) 0.9973(4) 0.0228(13) Uani 0.5 1 d . . P A 1
H3AA H 0.1028 -0.2351 0.9738 0.027 Uiso 0.5 1 calc R . P A 1
H3AB H 0.0481 -0.1596 1.0360 0.027 Uiso 0.5 1 calc R . P A 1
C7 C 0.1728(8) 0.0009(10) 1.0408(8) 0.0198(14) Uani 0.5 1 d . . P A 1
H7A H 0.1259 -0.0525 1.0715 0.024 Uiso 0.5 1 calc R . P A 1
H7B H 0.1268 0.0708 1.0545 0.024 Uiso 0.5 1 calc R . P A 1
C3 C 0.3812(5) -0.2001(5) 1.0005(3) 0.0178(12) Uani 0.5 1 d . . P A 1
H3 H 0.4578 -0.2585 0.9924 0.021 Uiso 0.5 1 d R . P A 1
C2AB C 0.3784(8) 0.4150(10) 0.1249(9) 0.0635(16) Uani 0.662(12) 1 d D . P B 2
H2AC H 0.3654 0.4292 0.0741 0.076 Uiso 0.662(12) 1 calc R . P B 2
H2AD H 0.3794 0.3395 0.1437 0.076 Uiso 0.662(12) 1 calc R . P B 2
Cl2A Cl 0.5283(5) 0.4422(5) 0.12458(15) 0.0935(9) Uani 0.662(12) 1 d D . P B 2
Cl1A Cl 0.2525(6) 0.4927(3) 0.1797(2) 0.0651(8) Uani 0.662(12) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl3 2.3719(5) . ?
Ru1 P4 2.4362(4) . ?
Ru1 Cl6 2.3628(5) . ?
Ru1 P7 2.4330(4) . ?
Ru1 C30 1.6901(16) . ?
Rh2 Cl5 2.3480(5) . ?
Rh2 C30 1.8969(16) . ?
Rh2 C33 2.1408(16) . ?
Rh2 C47 2.318(5) . ?
Rh2 C4 2.1360(17) . ?
Rh2 C6 2.290(4) . ?
Rh2 C10 2.347(5) . ?
Rh2 C3 2.264(5) . ?
P4 C22 1.8660(16) . ?
P4 C32 1.8473(16) . ?
P4 C36 1.8640(16) . ?
P7 C15 1.8617(17) . ?
P7 C25 1.8602(16) . ?
P7 C27 1.8485(17) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C36 1.532(2) . ?
C0AA C48 1.535(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C13 1.534(2) . ?
C11 C22 1.539(2) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C25 1.536(2) . ?
C1AA C39 1.531(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C29 1.522(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C19 1.534(2) . ?
C14 C22 1.539(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.540(2) . ?
C15 C18 1.533(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C40 1.527(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C33 1.588(13) . ?
C17 C9 1.517(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C44 1.532(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C29 1.520(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C31 1.532(3) . ?
C20 C46 1.521(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C39 1.518(3) . ?
C21 C42 1.512(3) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C32 1.537(2) . ?
C23 C38 1.530(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C40 1.523(3) . ?
C24 C44 1.529(3) . ?
C25 H25 0.9800 . ?
C25 C52 1.534(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C28 1.528(2) . ?
C26 C38 1.528(2) . ?
C27 H27 0.9800 . ?
C27 C31 1.536(2) . ?
C27 C34 1.536(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C37 1.532(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9800 . ?
C32 C37 1.540(2) . ?
C33 H33A 0.9800 . ?
C33 H33 0.9801 . ?
C33 C4 1.389(3) . ?
C33 C7 1.466(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C45 1.529(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C41 1.532(2) . ?
C35 C51 1.525(3) . ?
C36 H36 0.9800 . ?
C36 C41 1.536(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C52 1.532(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C4 1.544(8) . ?
C43 C12 1.134(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.513(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47 0.9800 . ?
C47 C9 1.504(7) . ?
C47 C10 1.365(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C51 1.520(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C3AA 1.706(8) . ?
C49 C3 1.511(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C6 1.503(6) . ?
C50 C7 1.558(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C4 H4B 0.9799 . ?
C4 H4A 0.9800 . ?
C4 C3AA 1.535(8) . ?
C6 H6 0.9800 . ?
C6 C3 1.374(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9800 . ?
C10 C12 1.523(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
Cl1 C2AA 1.757(14) . ?
Cl2 C2AA 1.753(14) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3 0.9801 . ?
C2AB H2AC 0.9700 . ?
C2AB H2AD 0.9700 . ?
C2AB Cl2A 1.761(8) . ?
C2AB Cl1A 1.719(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Ru1 P4 89.912(16) . . ?
Cl3 Ru1 P7 91.760(17) . . ?
Cl6 Ru1 Cl3 157.795(15) . . ?
Cl6 Ru1 P4 87.269(16) . . ?
Cl6 Ru1 P7 84.249(16) . . ?
P7 Ru1 P4 161.517(14) . . ?
C30 Ru1 Cl3 95.54(5) . . ?
C30 Ru1 P4 98.67(5) . . ?
C30 Ru1 Cl6 106.66(5) . . ?
C30 Ru1 P7 99.49(5) . . ?
C30 Rh2 Cl5 93.14(5) . . ?
C30 Rh2 C33 92.13(6) . . ?
C30 Rh2 C47 170.40(18) . . ?
C30 Rh2 C4 91.84(6) . . ?
C30 Rh2 C6 153.37(14) . . ?
C30 Rh2 C10 154.22(15) . . ?
C30 Rh2 C3 171.09(18) . . ?
C33 Rh2 Cl5 160.65(5) . . ?
C33 Rh2 C47 80.74(13) . . ?
C33 Rh2 C6 78.79(12) . . ?
C33 Rh2 C10 93.55(14) . . ?
C33 Rh2 C3 87.97(13) . . ?
C47 Rh2 Cl5 91.61(13) . . ?
C47 Rh2 C10 34.03(19) . . ?
C4 Rh2 Cl5 160.09(5) . . ?
C4 Rh2 C33 37.89(7) . . ?
C4 Rh2 C47 86.48(15) . . ?
C4 Rh2 C6 95.80(13) . . ?
C4 Rh2 C10 77.63(14) . . ?
C4 Rh2 C3 82.77(13) . . ?
C6 Rh2 Cl5 88.29(11) . . ?
C10 Rh2 Cl5 89.75(13) . . ?
C3 Rh2 Cl5 89.66(12) . . ?
C3 Rh2 C6 35.11(17) . . ?
C22 P4 Ru1 115.96(5) . . ?
C32 P4 Ru1 111.86(5) . . ?
C32 P4 C22 111.02(7) . . ?
C32 P4 C36 102.80(7) . . ?
C36 P4 Ru1 111.21(5) . . ?
C36 P4 C22 102.82(7) . . ?
C15 P7 Ru1 109.38(5) . . ?
C25 P7 Ru1 113.84(5) . . ?
C25 P7 C15 103.95(7) . . ?
C27 P7 Ru1 114.77(6) . . ?
C27 P7 C15 103.37(8) . . ?
C27 P7 C25 110.42(7) . . ?
H0AA C0AA H0AB 108.3 . . ?
C36 C0AA H0AA 109.8 . . ?
C36 C0AA H0AB 109.8 . . ?
C36 C0AA C48 109.32(14) . . ?
C48 C0AA H0AA 109.8 . . ?
C48 C0AA H0AB 109.8 . . ?
H11A C11 H11B 108.0 . . ?
C13 C11 H11A 109.4 . . ?
C13 C11 H11B 109.4 . . ?
C13 C11 C22 111.04(13) . . ?
C22 C11 H11A 109.4 . . ?
C22 C11 H11B 109.4 . . ?
H1AA C1AA H1AB 108.2 . . ?
C25 C1AA H1AA 109.7 . . ?
C25 C1AA H1AB 109.7 . . ?
C39 C1AA H1AA 109.7 . . ?
C39 C1AA H1AB 109.7 . . ?
C39 C1AA C25 109.99(14) . . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C29 C13 C11 111.25(14) . . ?
C29 C13 H13A 109.4 . . ?
C29 C13 H13B 109.4 . . ?
H14A C14 H14B 108.1 . . ?
C19 C14 H14A 109.5 . . ?
C19 C14 H14B 109.5 . . ?
C19 C14 C22 110.53(14) . . ?
C22 C14 H14A 109.5 . . ?
C22 C14 H14B 109.5 . . ?
P7 C15 H15 106.5 . . ?
C16 C15 P7 116.78(12) . . ?
C16 C15 H15 106.5 . . ?
C18 C15 P7 109.72(11) . . ?
C18 C15 H15 106.5 . . ?
C18 C15 C16 110.35(14) . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C40 C16 C15 109.21(15) . . ?
C40 C16 H16A 109.8 . . ?
C40 C16 H16B 109.8 . . ?
H17A C17 H17B 107.6 . . ?
C33 C17 H17A 108.7 . . ?
C33 C17 H17B 108.7 . . ?
C9 C17 H17A 108.7 . . ?
C9 C17 H17B 108.7 . . ?
C9 C17 C33 114.4(8) . . ?
C15 C18 H18A 109.2 . . ?
C15 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C44 C18 C15 112.18(15) . . ?
C44 C18 H18A 109.2 . . ?
C44 C18 H18B 109.2 . . ?
C14 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C29 C19 C14 111.35(16) . . ?
C29 C19 H19A 109.4 . . ?
C29 C19 H19B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C31 C20 H20A 109.4 . . ?
C31 C20 H20B 109.4 . . ?
C46 C20 H20A 109.4 . . ?
C46 C20 H20B 109.4 . . ?
C46 C20 C31 111.16(17) . . ?
H21A C21 H21B 108.1 . . ?
C39 C21 H21A 109.5 . . ?
C39 C21 H21B 109.5 . . ?
C42 C21 H21A 109.5 . . ?
C42 C21 H21B 109.5 . . ?
C42 C21 C39 110.67(15) . . ?
P4 C22 H22 106.2 . . ?
C11 C22 P4 112.12(11) . . ?
C11 C22 C14 109.61(14) . . ?
C11 C22 H22 106.2 . . ?
C14 C22 P4 115.81(11) . . ?
C14 C22 H22 106.2 . . ?
H23A C23 H23B 108.2 . . ?
C32 C23 H23A 109.7 . . ?
C32 C23 H23B 109.7 . . ?
C38 C23 H23A 109.7 . . ?
C38 C23 H23B 109.7 . . ?
C38 C23 C32 109.78(14) . . ?
H24A C24 H24B 108.1 . . ?
C40 C24 H24A 109.6 . . ?
C40 C24 H24B 109.6 . . ?
C40 C24 C44 110.39(15) . . ?
C44 C24 H24A 109.6 . . ?
C44 C24 H24B 109.6 . . ?
P7 C25 H25 105.9 . . ?
C1AA C25 P7 112.06(11) . . ?
C1AA C25 H25 105.9 . . ?
C52 C25 P7 116.54(11) . . ?
C52 C25 C1AA 109.73(14) . . ?
C52 C25 H25 105.9 . . ?
H26A C26 H26B 108.0 . . ?
C28 C26 H26A 109.4 . . ?
C28 C26 H26B 109.4 . . ?
C28 C26 C38 111.29(14) . . ?
C38 C26 H26A 109.4 . . ?
C38 C26 H26B 109.4 . . ?
P7 C27 H27 104.8 . . ?
C31 C27 P7 114.96(12) . . ?
C31 C27 H27 104.8 . . ?
C31 C27 C34 111.58(15) . . ?
C34 C27 P7 114.52(12) . . ?
C34 C27 H27 104.8 . . ?
C26 C28 H28A 109.4 . . ?
C26 C28 H28B 109.4 . . ?
C26 C28 C37 111.28(14) . . ?
H28A C28 H28B 108.0 . . ?
C37 C28 H28A 109.4 . . ?
C37 C28 H28B 109.4 . . ?
C13 C29 H29A 109.7 . . ?
C13 C29 H29B 109.7 . . ?
C19 C29 C13 109.81(15) . . ?
C19 C29 H29A 109.7 . . ?
C19 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
Ru1 C30 Rh2 173.41(9) . . ?
C20 C31 C27 109.57(15) . . ?
C20 C31 H31A 109.8 . . ?
C20 C31 H31B 109.8 . . ?
C27 C31 H31A 109.8 . . ?
C27 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
P4 C32 H32 104.7 . . ?
C23 C32 P4 116.25(11) . . ?
C23 C32 H32 104.7 . . ?
C23 C32 C37 110.39(13) . . ?
C37 C32 P4 114.75(11) . . ?
C37 C32 H32 104.7 . . ?
Rh2 C33 H33A 114.2 . . ?
Rh2 C33 H33 113.8 . . ?
C17 C33 Rh2 106.2(4) . . ?
C17 C33 H33A 114.3 . . ?
C4 C33 Rh2 70.87(10) . . ?
C4 C33 C17 127.2(4) . . ?
C4 C33 H33A 114.2 . . ?
C4 C33 H33 113.8 . . ?
C4 C33 C7 120.3(4) . . ?
C7 C33 Rh2 117.8(4) . . ?
C7 C33 H33 113.7 . . ?
C27 C34 H34A 109.7 . . ?
C27 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C45 C34 C27 109.89(16) . . ?
C45 C34 H34A 109.7 . . ?
C45 C34 H34B 109.7 . . ?
H35A C35 H35B 108.0 . . ?
C41 C35 H35A 109.4 . . ?
C41 C35 H35B 109.4 . . ?
C51 C35 H35A 109.4 . . ?
C51 C35 H35B 109.4 . . ?
C51 C35 C41 111.10(16) . . ?
P4 C36 H36 106.0 . . ?
C0AA C36 P4 115.02(11) . . ?
C0AA C36 H36 106.0 . . ?
C0AA C36 C41 110.11(14) . . ?
C41 C36 P4 112.92(11) . . ?
C41 C36 H36 106.0 . . ?
C28 C37 C32 109.80(13) . . ?
C28 C37 H37A 109.7 . . ?
C28 C37 H37B 109.7 . . ?
C32 C37 H37A 109.7 . . ?
C32 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C23 C38 H38A 109.4 . . ?
C23 C38 H38B 109.4 . . ?
C26 C38 C23 111.29(14) . . ?
C26 C38 H38A 109.4 . . ?
C26 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C1AA C39 H39A 109.4 . . ?
C1AA C39 H39B 109.4 . . ?
C21 C39 C1AA 111.38(15) . . ?
C21 C39 H39A 109.4 . . ?
C21 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C16 C40 H40A 109.4 . . ?
C16 C40 H40B 109.4 . . ?
C24 C40 C16 111.06(15) . . ?
C24 C40 H40A 109.4 . . ?
C24 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C35 C41 C36 110.79(15) . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C21 C42 H42A 109.1 . . ?
C21 C42 H42B 109.1 . . ?
C21 C42 C52 112.41(17) . . ?
H42A C42 H42B 107.9 . . ?
C52 C42 H42A 109.1 . . ?
C52 C42 H42B 109.1 . . ?
H43A C43 H43B 105.1 . . ?
C4 C43 H43A 103.0 . . ?
C4 C43 H43B 103.0 . . ?
C12 C43 H43A 103.0 . . ?
C12 C43 H43B 103.0 . . ?
C12 C43 C4 136.7(5) . . ?
C18 C44 H44A 109.4 . . ?
C18 C44 H44B 109.4 . . ?
C24 C44 C18 111.06(16) . . ?
C24 C44 H44A 109.4 . . ?
C24 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C34 C45 H45A 109.3 . . ?
C34 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 C34 111.74(17) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C20 C46 H46A 109.3 . . ?
C20 C46 H46B 109.3 . . ?
C45 C46 C20 111.49(17) . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
Rh2 C47 H47 113.8 . . ?
C9 C47 Rh2 110.2(3) . . ?
C9 C47 H47 113.7 . . ?
C10 C47 Rh2 74.1(4) . . ?
C10 C47 H47 113.5 . . ?
C10 C47 C9 124.7(6) . . ?
C0AA C48 H48A 109.4 . . ?
C0AA C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C51 C48 C0AA 111.20(17) . . ?
C51 C48 H48A 109.4 . . ?
C51 C48 H48B 109.4 . . ?
H49A C49 H49B 106.8 . . ?
C3AA C49 H49A 107.2 . . ?
C3AA C49 H49B 107.2 . . ?
C3 C49 H49A 107.2 . . ?
C3 C49 H49B 107.2 . . ?
C3 C49 C3AA 120.6(4) . . ?
H50A C50 H50B 107.7 . . ?
C6 C50 H50A 108.8 . . ?
C6 C50 H50B 108.8 . . ?
C6 C50 C7 113.7(6) . . ?
C7 C50 H50A 108.8 . . ?
C7 C50 H50B 108.8 . . ?
C35 C51 H51A 109.5 . . ?
C35 C51 H51B 109.5 . . ?
C48 C51 C35 110.92(16) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 108.0 . . ?
C25 C52 H52A 109.5 . . ?
C25 C52 H52B 109.5 . . ?
C42 C52 C25 110.76(15) . . ?
C42 C52 H52A 109.5 . . ?
C42 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
Rh2 C4 H4B 114.0 . . ?
Rh2 C4 H4A 113.5 . . ?
C33 C4 Rh2 71.24(9) . . ?
C33 C4 C43 129.1(3) . . ?
C33 C4 H4B 114.1 . . ?
C33 C4 H4A 113.5 . . ?
C33 C4 C3AA 119.9(3) . . ?
C43 C4 Rh2 103.3(2) . . ?
C43 C4 H4B 114.0 . . ?
C3AA C4 Rh2 118.7(3) . . ?
C3AA C4 H4A 113.6 . . ?
Rh2 C6 H6 114.7 . . ?
C50 C6 Rh2 107.4(2) . . ?
C50 C6 H6 114.8 . . ?
C3 C6 Rh2 71.4(3) . . ?
C3 C6 C50 125.0(4) . . ?
C3 C6 H6 114.6 . . ?
C17 C9 H9A 109.1 . . ?
C17 C9 H9B 109.1 . . ?
C47 C9 C17 112.4(6) . . ?
C47 C9 H9A 109.1 . . ?
C47 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
Rh2 C10 H10 114.4 . . ?
C47 C10 Rh2 71.8(4) . . ?
C47 C10 H10 114.5 . . ?
C47 C10 C12 125.9(6) . . ?
C12 C10 Rh2 106.8(3) . . ?
C12 C10 H10 114.4 . . ?
C43 C12 C10 110.1(5) . . ?
C43 C12 H12A 109.6 . . ?
C43 C12 H12B 109.6 . . ?
C10 C12 H12A 109.6 . . ?
C10 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
Cl1 C2AA H2AA 109.0 . . ?
Cl1 C2AA H2AB 109.0 . . ?
Cl2 C2AA Cl1 112.8(10) . . ?
Cl2 C2AA H2AA 109.0 . . ?
Cl2 C2AA H2AB 109.0 . . ?
H2AA C2AA H2AB 107.8 . . ?
C49 C3AA H3AA 110.5 . . ?
C49 C3AA H3AB 110.5 . . ?
C4 C3AA C49 106.0(4) . . ?
C4 C3AA H3AA 110.5 . . ?
C4 C3AA H3AB 110.5 . . ?
H3AA C3AA H3AB 108.7 . . ?
C33 C7 C50 110.5(7) . . ?
C33 C7 H7A 109.5 . . ?
C33 C7 H7B 109.5 . . ?
C50 C7 H7A 109.5 . . ?
C50 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
Rh2 C3 H3 114.0 . . ?
C49 C3 Rh2 108.5(3) . . ?
C49 C3 H3 114.0 . . ?
C6 C3 Rh2 73.5(3) . . ?
C6 C3 C49 125.2(5) . . ?
C6 C3 H3 114.1 . . ?
H2AC C2AB H2AD 108.0 . . ?
Cl2A C2AB H2AC 109.3 . . ?
Cl2A C2AB H2AD 109.3 . . ?
Cl1A C2AB H2AC 109.3 . . ?
Cl1A C2AB H2AD 109.3 . . ?
Cl1A C2AB Cl2A 111.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P4 C22 C11 83.16(11) . . . . ?
Ru1 P4 C22 C14 -150.03(11) . . . . ?
Ru1 P4 C32 C23 175.52(10) . . . . ?
Ru1 P4 C32 C37 -53.55(13) . . . . ?
Ru1 P4 C36 C0AA -70.35(13) . . . . ?
Ru1 P4 C36 C41 57.19(13) . . . . ?
Ru1 P7 C15 C16 81.72(13) . . . . ?
Ru1 P7 C15 C18 -44.76(12) . . . . ?
Ru1 P7 C25 C1AA -85.77(12) . . . . ?
Ru1 P7 C25 C52 146.68(12) . . . . ?
Ru1 P7 C27 C31 -178.35(11) . . . . ?
Ru1 P7 C27 C34 50.48(13) . . . . ?
Rh2 C33 C4 C43 92.1(3) . . . . ?
Rh2 C33 C4 C3AA 112.9(3) . . . . ?
Rh2 C33 C7 C50 19.0(9) . . . . ?
Rh2 C47 C9 C17 -10.7(6) . . . . ?
Rh2 C47 C10 C12 -98.0(5) . . . . ?
Rh2 C4 C3AA C49 19.1(5) . . . . ?
Rh2 C6 C3 C49 -101.2(4) . . . . ?
Rh2 C10 C12 C43 -22.1(6) . . . . ?
P4 C32 C37 C28 167.69(12) . . . . ?
P4 C36 C41 C35 172.10(13) . . . . ?
P7 C15 C16 C40 176.39(12) . . . . ?
P7 C15 C18 C44 -174.83(12) . . . . ?
P7 C25 C52 C42 -174.83(14) . . . . ?
P7 C27 C31 C20 170.29(13) . . . . ?
P7 C27 C34 C45 -170.78(12) . . . . ?
C0AA C36 C41 C35 -57.8(2) . . . . ?
C0AA C48 C51 C35 56.9(2) . . . . ?
C11 C13 C29 C19 57.1(2) . . . . ?
C1AA C25 C52 C42 56.5(2) . . . . ?
C13 C11 C22 P4 -173.73(11) . . . . ?
C13 C11 C22 C14 56.20(18) . . . . ?
C14 C19 C29 C13 -57.7(2) . . . . ?
C15 P7 C25 C1AA 155.31(12) . . . . ?
C15 P7 C25 C52 27.76(15) . . . . ?
C15 P7 C27 C31 -59.32(14) . . . . ?
C15 P7 C27 C34 169.51(12) . . . . ?
C15 C16 C40 C24 60.11(19) . . . . ?
C15 C18 C44 C24 -53.8(2) . . . . ?
C16 C15 C18 C44 55.13(19) . . . . ?
C17 C33 C4 Rh2 -96.2(4) . . . . ?
C17 C33 C4 C43 -4.1(6) . . . . ?
C17 C33 C4 C3AA 16.8(6) . . . . ?
C17 C33 C7 C50 -20(3) . . . . ?
C18 C15 C16 C40 -57.44(18) . . . . ?
C19 C14 C22 P4 175.51(14) . . . . ?
C19 C14 C22 C11 -56.4(2) . . . . ?
C21 C42 C52 C25 -55.2(2) . . . . ?
C22 P4 C32 C23 -53.22(14) . . . . ?
C22 P4 C32 C37 77.71(13) . . . . ?
C22 P4 C36 C0AA 164.91(13) . . . . ?
C22 P4 C36 C41 -67.55(13) . . . . ?
C22 C11 C13 C29 -57.20(19) . . . . ?
C22 C14 C19 C29 58.1(2) . . . . ?
C23 C32 C37 C28 -58.61(18) . . . . ?
C25 P7 C15 C16 -156.35(12) . . . . ?
C25 P7 C15 C18 77.17(12) . . . . ?
C25 P7 C27 C31 51.35(15) . . . . ?
C25 P7 C27 C34 -79.82(13) . . . . ?
C25 C1AA C39 C21 58.47(19) . . . . ?
C26 C28 C37 C32 56.74(19) . . . . ?
C27 P7 C15 C16 -40.97(14) . . . . ?
C27 P7 C15 C18 -167.45(11) . . . . ?
C27 P7 C25 C1AA 45.02(14) . . . . ?
C27 P7 C25 C52 -82.53(15) . . . . ?
C27 C34 C45 C46 -55.3(2) . . . . ?
C28 C26 C38 C23 55.5(2) . . . . ?
C31 C20 C46 C45 -56.5(2) . . . . ?
C31 C27 C34 C45 56.44(19) . . . . ?
C32 P4 C22 C11 -45.95(13) . . . . ?
C32 P4 C22 C14 80.86(14) . . . . ?
C32 P4 C36 C0AA 49.50(14) . . . . ?
C32 P4 C36 C41 177.04(12) . . . . ?
C32 C23 C38 C26 -57.00(19) . . . . ?
C33 C17 C9 C47 37.2(7) . . . . ?
C33 C4 C3AA C49 -64.7(4) . . . . ?
C34 C27 C31 C20 -57.1(2) . . . . ?
C34 C45 C46 C20 55.9(2) . . . . ?
C36 P4 C22 C11 -155.26(11) . . . . ?
C36 P4 C22 C14 -28.46(14) . . . . ?
C36 P4 C32 C23 56.11(14) . . . . ?
C36 P4 C32 C37 -172.96(12) . . . . ?
C36 C0AA C48 C51 -58.6(2) . . . . ?
C38 C23 C32 P4 -168.33(12) . . . . ?
C38 C23 C32 C37 58.72(18) . . . . ?
C38 C26 C28 C37 -55.4(2) . . . . ?
C39 C1AA C25 P7 170.68(12) . . . . ?
C39 C1AA C25 C52 -58.22(18) . . . . ?
C39 C21 C42 C52 54.5(2) . . . . ?
C40 C24 C44 C18 55.0(2) . . . . ?
C41 C35 C51 C48 -55.1(2) . . . . ?
C42 C21 C39 C1AA -56.1(2) . . . . ?
C43 C4 C3AA C49 59.1(15) . . . . ?
C44 C24 C40 C16 -59.0(2) . . . . ?
C46 C20 C31 C27 56.5(2) . . . . ?
C47 C10 C12 C43 57.4(8) . . . . ?
C48 C0AA C36 P4 -172.37(13) . . . . ?
C48 C0AA C36 C41 58.7(2) . . . . ?
C50 C6 C3 Rh2 98.6(4) . . . . ?
C50 C6 C3 C49 -2.6(7) . . . . ?
C51 C35 C41 C36 55.8(2) . . . . ?
C4 C33 C7 C50 102.1(6) . . . . ?
C4 C43 C12 C10 11.2(11) . . . . ?
C6 C50 C7 C33 -37.0(9) . . . . ?
C9 C17 C33 Rh2 -45.2(6) . . . . ?
C9 C17 C33 C4 32.8(7) . . . . ?
C9 C17 C33 C7 99(4) . . . . ?
C9 C47 C10 Rh2 103.8(5) . . . . ?
C9 C47 C10 C12 5.9(9) . . . . ?
C10 C47 C9 C17 -95.0(7) . . . . ?
C12 C43 C4 Rh2 7.9(10) . . . . ?
C12 C43 C4 C33 -68.5(10) . . . . ?
C12 C43 C4 C3AA -137(2) . . . . ?
C3AA C49 C3 Rh2 -4.3(6) . . . . ?
C3AA C49 C3 C6 78.1(6) . . . . ?
C7 C33 C4 Rh2 -111.7(4) . . . . ?
C7 C33 C4 C43 -19.6(6) . . . . ?
C7 C33 C4 C3AA 1.2(6) . . . . ?
C7 C50 C6 Rh2 35.7(6) . . . . ?
C7 C50 C6 C3 -43.5(7) . . . . ?
C3 C49 C3AA C4 -8.7(6) . . . . ?



####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1403012'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_audit_creation_date             2015-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H72 Cl4 O P2 Pt Ru S, C H2 Cl2'
_chemical_formula_sum            'C40 H74 Cl6 O P2 Pt Ru S'
_chemical_formula_weight         1173.85
_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'

_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                   10.4320(7)
_cell_length_b                   12.7130(12)
_cell_length_c                   19.025(3)
_cell_angle_alpha                77.214(9)
_cell_angle_beta                 80.085(5)
_cell_angle_gamma                82.926(6)
_cell_volume                     2414.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.678
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.120
_exptl_special_details           
;
 ?
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.061
0 1 1 0.051
0 0 1 0.101
0 -1 0 0.079
0 -1 -1 0.114
0 0 -1 0.118
1 0 -1 0.095
-1 0 -1 0.094
-1 0 1 0.124


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66702
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.110
_diffrn_ambient_temperature      122.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9580
_reflns_number_total             9858
_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         0.699
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         9858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0131
_refine_ls_restrained_S_all      1.171
_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)+(0.0177P)²+1.1832P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0371
_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.a Ternary CH refined with riding coordinates:
 C0AA(H0AA), C36(H36), C3AA(H3AA), C4AA(H4AA), C5AA(H5AA), C8AA(H8AA)
2.b Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C20(H20A,H20B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C30(H30A,H30B), C34(H34A,H34B), C37(H37A,H37B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C55(H55A,H55B), C6AA(H6AA,H6AB), C7AA(H7AA,
 H7AB), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
  C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C)
;
_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 0.10280(2) 0.55926(2) 0.60916(2) 0.01020(2) Uani 1 1 d . . . . .
Ru2 Ru 0.22204(2) 0.39373(2) 0.76817(2) 0.00858(3) Uani 1 1 d . . . . .
S3 S 0.29183(4) 0.54102(3) 0.53498(2) 0.01373(8) Uani 1 1 d . . . . .
Cl4 Cl 0.44164(4) 0.35270(3) 0.72430(2) 0.01348(8) Uani 1 1 d . . . . .
Cl5 Cl 0.03129(4) 0.38918(3) 0.85481(2) 0.01459(8) Uani 1 1 d . . . . .
Cl6 Cl -0.09480(4) 0.59116(4) 0.68163(2) 0.01855(9) Uani 1 1 d . . . . .
Cl7 Cl 0.01505(4) 0.66103(4) 0.50777(2) 0.01914(9) Uani 1 1 d . . . . .
P8 P 0.29703(4) 0.52813(3) 0.82185(2) 0.01056(8) Uani 1 1 d . . . . .
P9 P 0.17384(4) 0.21731(3) 0.75438(2) 0.00989(8) Uani 1 1 d . . . . .
Cl10 Cl 0.11194(6) 0.86094(5) 0.61015(3) 0.04011(13) Uani 1 1 d . . . . .
Cl11 Cl -0.13517(7) 0.99570(5) 0.59986(4) 0.04900(16) Uani 1 1 d . . . . .
C0AA C 0.26842(16) 0.17498(13) 0.67193(9) 0.0122(3) Uani 1 1 d . . . . .
H0AA H 0.3564 0.2024 0.6655 0.015 Uiso 1 1 calc R . . . .
C1AA C 0.13833(18) 0.10927(15) 0.90555(9) 0.0183(4) Uani 1 1 d . . . . .
H1AA H 0.1475 0.1764 0.9218 0.022 Uiso 1 1 calc R . . . .
H1AB H 0.0454 0.1080 0.9011 0.022 Uiso 1 1 calc R . . . .
C20 C -0.07687(16) 0.29565(14) 0.71344(9) 0.0151(3) Uani 1 1 d . . . . .
H20A H -0.0540 0.3664 0.7189 0.018 Uiso 1 1 calc R . . . .
H20B H -0.0521 0.2905 0.6616 0.018 Uiso 1 1 calc R . . . .
C23 C -0.0464(2) 0.87308(19) 0.58661(16) 0.0397(6) Uani 1 1 d . . . . .
H23A H -0.0395 0.8684 0.5348 0.048 Uiso 1 1 calc R . . . .
H23B H -0.0944 0.8120 0.6166 0.048 Uiso 1 1 calc R . . . .
C24 C 0.29800(17) 0.21111(14) 0.53448(9) 0.0164(3) Uani 1 1 d . . . . .
H24A H 0.2562 0.2466 0.4913 0.020 Uiso 1 1 calc R . . . .
H24B H 0.3813 0.2435 0.5304 0.020 Uiso 1 1 calc R . . . .
C25 C 0.20807(16) 0.23152(14) 0.60370(9) 0.0136(3) Uani 1 1 d . . . . .
H25A H 0.1224 0.2040 0.6059 0.016 Uiso 1 1 calc R . . . .
H25B H 0.1934 0.3104 0.6022 0.016 Uiso 1 1 calc R . . . .
C30 C 0.38156(19) 0.03101(16) 0.60427(10) 0.0219(4) Uani 1 1 d . . . . .
H30A H 0.4691 0.0547 0.6028 0.026 Uiso 1 1 calc R . . . .
H30B H 0.3920 -0.0477 0.6052 0.026 Uiso 1 1 calc R . . . .
C34 C 0.40926(19) 0.00726(17) 0.89416(11) 0.0270(4) Uani 1 1 d . . . . .
H34A H 0.4010 -0.0593 0.8770 0.032 Uiso 1 1 calc R . . . .
H34B H 0.5020 0.0086 0.8990 0.032 Uiso 1 1 calc R . . . .
C36 C 0.22316(16) 0.10888(13) 0.83097(9) 0.0130(3) Uani 1 1 d . . . . .
H36 H 0.2129 0.0385 0.8181 0.016 Uiso 1 1 calc R . . . .
C37 C 0.17994(19) 0.01035(15) 0.96220(10) 0.0205(4) Uani 1 1 d . . . . .
H37A H 0.1273 0.0139 1.0103 0.025 Uiso 1 1 calc R . . . .
H37B H 0.1622 -0.0564 0.9483 0.025 Uiso 1 1 calc R . . . .
C51 C -0.22396(17) 0.28720(15) 0.73644(11) 0.0208(4) Uani 1 1 d . . . . .
H51A H -0.2491 0.2983 0.7871 0.025 Uiso 1 1 calc R . . . .
H51B H -0.2721 0.3450 0.7044 0.025 Uiso 1 1 calc R . . . .
C52 C 0.3247(2) 0.00499(17) 0.96831(11) 0.0256(4) Uani 1 1 d . . . . .
H52A H 0.3407 0.0672 0.9881 0.031 Uiso 1 1 calc R . . . .
H52B H 0.3493 -0.0623 1.0026 0.031 Uiso 1 1 calc R . . . .
C53 C 0.36809(17) 0.10693(15) 0.83792(10) 0.0187(4) Uani 1 1 d . . . . .
H53A H 0.4223 0.1053 0.7900 0.022 Uiso 1 1 calc R . . . .
H53B H 0.3828 0.1736 0.8531 0.022 Uiso 1 1 calc R . . . .
C55 C 0.29332(18) 0.05219(14) 0.67408(10) 0.0179(4) Uani 1 1 d . . . . .
H55A H 0.3356 0.0164 0.7171 0.022 Uiso 1 1 calc R . . . .
H55B H 0.2091 0.0211 0.6787 0.022 Uiso 1 1 calc R . . . .
O1 O 0.39748(12) 0.47047(12) 0.56729(7) 0.0236(3) Uani 1 1 d . . . . .
C2AA C 0.16967(15) 0.47211(13) 0.69321(9) 0.0123(3) Uani 1 1 d . . . . .
C3AA C -0.00237(15) 0.20361(13) 0.76138(9) 0.0123(3) Uani 1 1 d . . . . .
H3AA H -0.0397 0.2098 0.8125 0.015 Uiso 1 1 calc R . . . .
C4AA C 0.37196(16) 0.45687(14) 0.90384(9) 0.0139(3) Uani 1 1 d . . . . .
H4AA H 0.3847 0.5142 0.9299 0.017 Uiso 1 1 calc R . . . .
C5AA C 0.15937(16) 0.61887(13) 0.85657(9) 0.0129(3) Uani 1 1 d . . . . .
H5AA H 0.0862 0.5717 0.8768 0.015 Uiso 1 1 calc R . . . .
C6AA C 0.47687(17) 0.68447(14) 0.80686(9) 0.0162(3) Uani 1 1 d . . . . .
H6AA H 0.4081 0.7447 0.8113 0.019 Uiso 1 1 calc R . . . .
H6AB H 0.4908 0.6461 0.8566 0.019 Uiso 1 1 calc R . . . .
C7AA C 0.41072(18) 0.66267(16) 0.68959(9) 0.0184(4) Uani 1 1 d . . . . .
H7AA H 0.3389 0.7211 0.6915 0.022 Uiso 1 1 calc R . . . .
H7AB H 0.3861 0.6102 0.6639 0.022 Uiso 1 1 calc R . . . .
C8AA C 0.43172(16) 0.60577(14) 0.76714(9) 0.0130(3) Uani 1 1 d . . . . .
H8AA H 0.5078 0.5508 0.7610 0.016 Uiso 1 1 calc R . . . .
C9 C 0.27057(18) 0.50048(15) 0.45438(10) 0.0198(4) Uani 1 1 d . . . . .
H9A H 0.2391 0.4282 0.4672 0.030 Uiso 1 1 calc GR . . . .
H9B H 0.3543 0.4989 0.4219 0.030 Uiso 1 1 calc GR . . . .
H9C H 0.2066 0.5521 0.4296 0.030 Uiso 1 1 calc GR . . . .
C10 C 0.10969(18) 0.70380(15) 0.79396(10) 0.0188(4) Uani 1 1 d . . . . .
H10A H 0.1748 0.7573 0.7739 0.023 Uiso 1 1 calc R . . . .
H10B H 0.0986 0.6680 0.7545 0.023 Uiso 1 1 calc R . . . .
C11 C -0.03721(17) 0.09288(14) 0.75447(11) 0.0181(4) Uani 1 1 d . . . . .
H11A H 0.0107 0.0346 0.7863 0.022 Uiso 1 1 calc R . . . .
H11B H -0.0108 0.0835 0.7035 0.022 Uiso 1 1 calc R . . . .
C12 C 0.17575(17) 0.67265(15) 0.91912(9) 0.0167(3) Uani 1 1 d . . . . .
H12A H 0.2055 0.6169 0.9597 0.020 Uiso 1 1 calc R . . . .
H12B H 0.2426 0.7252 0.9017 0.020 Uiso 1 1 calc R . . . .
C13 C 0.27978(19) 0.38074(16) 0.95723(10) 0.0218(4) Uani 1 1 d . . . . .
H13A H 0.2635 0.3226 0.9336 0.026 Uiso 1 1 calc R . . . .
H13B H 0.1950 0.4217 0.9699 0.026 Uiso 1 1 calc R . . . .
C14 C 0.34506(18) 0.67253(16) 0.49690(10) 0.0214(4) Uani 1 1 d . . . . .
H14A H 0.2760 0.7185 0.4729 0.032 Uiso 1 1 calc GR . . . .
H14B H 0.4240 0.6667 0.4612 0.032 Uiso 1 1 calc GR . . . .
H14C H 0.3644 0.7047 0.5358 0.032 Uiso 1 1 calc GR . . . .
C15 C 0.50759(18) 0.39730(16) 0.88652(10) 0.0208(4) Uani 1 1 d . . . . .
H15A H 0.5003 0.3402 0.8599 0.025 Uiso 1 1 calc R . . . .
H15B H 0.5672 0.4490 0.8548 0.025 Uiso 1 1 calc R . . . .
C16 C 0.32592(19) 0.09047(15) 0.53571(10) 0.0200(4) Uani 1 1 d . . . . .
H16A H 0.3890 0.0795 0.4922 0.024 Uiso 1 1 calc R . . . .
H16B H 0.2441 0.0599 0.5337 0.024 Uiso 1 1 calc R . . . .
C17 C -0.02093(19) 0.76196(17) 0.82091(11) 0.0252(4) Uani 1 1 d . . . . .
H17A H -0.0493 0.8188 0.7805 0.030 Uiso 1 1 calc R . . . .
H17B H -0.0882 0.7095 0.8367 0.030 Uiso 1 1 calc R . . . .
C18 C 0.56441(19) 0.34596(16) 0.95679(11) 0.0233(4) Uani 1 1 d . . . . .
H18A H 0.6491 0.3046 0.9445 0.028 Uiso 1 1 calc R . . . .
H18B H 0.5807 0.4039 0.9806 0.028 Uiso 1 1 calc R . . . .
C19 C 0.04488(18) 0.73098(15) 0.94609(10) 0.0193(4) Uani 1 1 d . . . . .
H19A H -0.0192 0.6770 0.9676 0.023 Uiso 1 1 calc R . . . .
H19B H 0.0569 0.7682 0.9847 0.023 Uiso 1 1 calc R . . . .
C1 C 0.58582(19) 0.78619(16) 0.68776(10) 0.0227(4) Uani 1 1 d . . . . .
H1A H 0.6701 0.8111 0.6606 0.027 Uiso 1 1 calc R . . . .
H1B H 0.5223 0.8506 0.6891 0.027 Uiso 1 1 calc R . . . .
C2 C -0.00859(19) 0.81336(16) 0.88463(11) 0.0233(4) Uani 1 1 d . . . . .
H2A H 0.0502 0.8723 0.8671 0.028 Uiso 1 1 calc R . . . .
H2B H -0.0955 0.8456 0.9034 0.028 Uiso 1 1 calc R . . . .
C3 C 0.60393(18) 0.73015(16) 0.76518(10) 0.0209(4) Uani 1 1 d . . . . .
H3A H 0.6298 0.7825 0.7906 0.025 Uiso 1 1 calc R . . . .
H3B H 0.6745 0.6706 0.7640 0.025 Uiso 1 1 calc R . . . .
C4 C -0.26242(18) 0.17718(17) 0.73197(14) 0.0297(5) Uani 1 1 d . . . . .
H4A H -0.3568 0.1729 0.7502 0.036 Uiso 1 1 calc R . . . .
H4B H -0.2470 0.1697 0.6804 0.036 Uiso 1 1 calc R . . . .
C5 C -0.18486(18) 0.08464(16) 0.77651(13) 0.0267(4) Uani 1 1 d . . . . .
H5A H -0.2071 0.0148 0.7691 0.032 Uiso 1 1 calc R . . . .
H5B H -0.2093 0.0862 0.8289 0.032 Uiso 1 1 calc R . . . .
C6 C 0.53694(19) 0.71048(17) 0.64837(10) 0.0227(4) Uani 1 1 d . . . . .
H6A H 0.6054 0.6507 0.6419 0.027 Uiso 1 1 calc R . . . .
H6B H 0.5213 0.7508 0.5993 0.027 Uiso 1 1 calc R . . . .
C7 C 0.4724(2) 0.27075(16) 1.00955(11) 0.0272(4) Uani 1 1 d . . . . .
H7A H 0.5099 0.2421 1.0552 0.033 Uiso 1 1 calc R . . . .
H7B H 0.4631 0.2087 0.9878 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3385(2) 0.33016(17) 1.02691(11) 0.0280(4) Uani 1 1 d . . . . .
H8A H 0.3467 0.3877 1.0530 0.034 Uiso 1 1 calc R . . . .
H8B H 0.2792 0.2788 1.0594 0.034 Uiso 1 1 calc R . . . .


_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 S3 2.2379(4) . ?
Pt1 Cl6 2.3189(4) . ?
Pt1 Cl7 2.3333(5) . ?
Pt1 C2AA 1.9185(17) . ?
Ru2 Cl4 2.3359(4) . ?
Ru2 Cl5 2.3531(4) . ?
Ru2 P8 2.4395(5) . ?
Ru2 P9 2.4362(5) . ?
Ru2 C2AA 1.6823(16) . ?
S3 O1 1.4638(13) . ?
S3 C9 1.7779(18) . ?
S3 C14 1.7839(19) . ?
P8 C4AA 1.8668(17) . ?
P8 C5AA 1.8526(17) . ?
P8 C8AA 1.8480(17) . ?
P9 C0AA 1.8528(17) . ?
P9 C36 1.8663(17) . ?
P9 C3AA 1.8471(16) . ?
Cl10 C23 1.765(2) . ?
Cl11 C23 1.757(2) . ?
C0AA H0AA 1.0000 . ?
C0AA C25 1.535(2) . ?
C0AA C55 1.543(2) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA C36 1.538(2) . ?
C1AA C37 1.536(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C51 1.532(2) . ?
C20 C3AA 1.534(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.532(2) . ?
C24 C16 1.521(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C55 1.536(2) . ?
C30 C16 1.525(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C52 1.526(3) . ?
C34 C53 1.536(2) . ?
C36 H36 1.0000 . ?
C36 C53 1.537(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C52 1.527(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C4 1.526(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C3AA H3AA 1.0000 . ?
C3AA C11 1.535(2) . ?
C4AA H4AA 1.0000 . ?
C4AA C13 1.533(2) . ?
C4AA C15 1.540(2) . ?
C5AA H5AA 1.0000 . ?
C5AA C10 1.536(2) . ?
C5AA C12 1.540(2) . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
C6AA C8AA 1.539(2) . ?
C6AA C3 1.532(2) . ?
C7AA H7AA 0.9900 . ?
C7AA H7AB 0.9900 . ?
C7AA C8AA 1.532(2) . ?
C7AA C6 1.533(2) . ?
C8AA H8AA 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C17 1.532(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C5 1.535(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C19 1.535(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C8 1.533(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C18 1.535(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C2 1.529(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C7 1.520(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C2 1.521(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.520(3) . ?
C1 C6 1.523(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.522(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 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
S3 Pt1 Cl6 175.843(15) . . ?
S3 Pt1 Cl7 87.584(17) . . ?
Cl6 Pt1 Cl7 89.290(17) . . ?
C2AA Pt1 S3 93.68(5) . . ?
C2AA Pt1 Cl6 89.53(5) . . ?
C2AA Pt1 Cl7 177.84(5) . . ?
Cl4 Ru2 Cl5 156.378(15) . . ?
Cl4 Ru2 P8 86.607(16) . . ?
Cl4 Ru2 P9 89.498(16) . . ?
Cl5 Ru2 P8 89.140(16) . . ?
Cl5 Ru2 P9 86.166(16) . . ?
P9 Ru2 P8 158.910(15) . . ?
C2AA Ru2 Cl4 101.28(5) . . ?
C2AA Ru2 Cl5 102.34(5) . . ?
C2AA Ru2 P8 101.27(6) . . ?
C2AA Ru2 P9 99.82(6) . . ?
O1 S3 Pt1 116.35(5) . . ?
O1 S3 C9 109.07(9) . . ?
O1 S3 C14 109.57(9) . . ?
C9 S3 Pt1 112.16(6) . . ?
C9 S3 C14 100.14(9) . . ?
C14 S3 Pt1 108.30(7) . . ?
C4AA P8 Ru2 108.79(6) . . ?
C5AA P8 Ru2 111.80(6) . . ?
C5AA P8 C4AA 105.03(8) . . ?
C8AA P8 Ru2 117.04(6) . . ?
C8AA P8 C4AA 101.61(8) . . ?
C8AA P8 C5AA 111.34(8) . . ?
C0AA P9 Ru2 113.28(6) . . ?
C0AA P9 C36 103.79(7) . . ?
C36 P9 Ru2 110.62(6) . . ?
C3AA P9 Ru2 113.77(6) . . ?
C3AA P9 C0AA 111.69(8) . . ?
C3AA P9 C36 102.68(7) . . ?
P9 C0AA H0AA 106.2 . . ?
C25 C0AA P9 110.84(11) . . ?
C25 C0AA H0AA 106.2 . . ?
C25 C0AA C55 109.79(14) . . ?
C55 C0AA P9 117.02(12) . . ?
C55 C0AA H0AA 106.2 . . ?
H1AA C1AA H1AB 108.1 . . ?
C36 C1AA H1AA 109.6 . . ?
C36 C1AA H1AB 109.6 . . ?
C37 C1AA H1AA 109.6 . . ?
C37 C1AA H1AB 109.6 . . ?
C37 C1AA C36 110.42(15) . . ?
H20A C20 H20B 108.3 . . ?
C51 C20 H20A 109.8 . . ?
C51 C20 H20B 109.8 . . ?
C51 C20 C3AA 109.24(14) . . ?
C3AA C20 H20A 109.8 . . ?
C3AA C20 H20B 109.8 . . ?
Cl10 C23 H23A 109.1 . . ?
Cl10 C23 H23B 109.1 . . ?
Cl11 C23 Cl10 112.29(13) . . ?
Cl11 C23 H23A 109.1 . . ?
Cl11 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C16 C24 H24A 109.4 . . ?
C16 C24 H24B 109.4 . . ?
C16 C24 C25 111.05(14) . . ?
C0AA C25 H25A 109.5 . . ?
C0AA C25 H25B 109.5 . . ?
C24 C25 C0AA 110.77(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
H30A C30 H30B 107.9 . . ?
C55 C30 H30A 109.2 . . ?
C55 C30 H30B 109.2 . . ?
C16 C30 H30A 109.2 . . ?
C16 C30 H30B 109.2 . . ?
C16 C30 C55 112.09(15) . . ?
H34A C34 H34B 108.0 . . ?
C52 C34 H34A 109.4 . . ?
C52 C34 H34B 109.4 . . ?
C52 C34 C53 111.08(16) . . ?
C53 C34 H34A 109.4 . . ?
C53 C34 H34B 109.4 . . ?
P9 C36 H36 106.2 . . ?
C1AA C36 P9 115.33(12) . . ?
C1AA C36 H36 106.2 . . ?
C53 C36 P9 112.31(11) . . ?
C53 C36 C1AA 109.92(14) . . ?
C53 C36 H36 106.2 . . ?
C1AA C37 H37A 109.3 . . ?
C1AA C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C52 C37 C1AA 111.77(15) . . ?
C52 C37 H37A 109.3 . . ?
C52 C37 H37B 109.3 . . ?
C20 C51 H51A 109.3 . . ?
C20 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C4 C51 C20 111.52(15) . . ?
C4 C51 H51A 109.3 . . ?
C4 C51 H51B 109.3 . . ?
C34 C52 C37 111.05(16) . . ?
C34 C52 H52A 109.4 . . ?
C34 C52 H52B 109.4 . . ?
C37 C52 H52A 109.4 . . ?
C37 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C34 C53 C36 110.59(15) . . ?
C34 C53 H53A 109.5 . . ?
C34 C53 H53B 109.5 . . ?
C36 C53 H53A 109.5 . . ?
C36 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C0AA C55 H55A 109.6 . . ?
C0AA C55 H55B 109.6 . . ?
C30 C55 C0AA 110.31(15) . . ?
C30 C55 H55A 109.6 . . ?
C30 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
Ru2 C2AA Pt1 177.57(10) . . ?
P9 C3AA H3AA 104.7 . . ?
C20 C3AA P9 114.96(11) . . ?
C20 C3AA H3AA 104.7 . . ?
C20 C3AA C11 110.85(14) . . ?
C11 C3AA P9 115.47(11) . . ?
C11 C3AA H3AA 104.7 . . ?
P8 C4AA H4AA 106.4 . . ?
C13 C4AA P8 111.83(12) . . ?
C13 C4AA H4AA 106.4 . . ?
C13 C4AA C15 110.82(15) . . ?
C15 C4AA P8 114.41(12) . . ?
C15 C4AA H4AA 106.4 . . ?
P8 C5AA H5AA 105.2 . . ?
C10 C5AA P8 111.17(11) . . ?
C10 C5AA H5AA 105.2 . . ?
C10 C5AA C12 110.44(14) . . ?
C12 C5AA P8 118.50(12) . . ?
C12 C5AA H5AA 105.2 . . ?
H6AA C6AA H6AB 108.1 . . ?
C8AA C6AA H6AA 109.5 . . ?
C8AA C6AA H6AB 109.5 . . ?
C3 C6AA H6AA 109.5 . . ?
C3 C6AA H6AB 109.5 . . ?
C3 C6AA C8AA 110.69(14) . . ?
H7AA C7AA H7AB 108.2 . . ?
C8AA C7AA H7AA 109.8 . . ?
C8AA C7AA H7AB 109.8 . . ?
C8AA C7AA C6 109.41(15) . . ?
C6 C7AA H7AA 109.8 . . ?
C6 C7AA H7AB 109.8 . . ?
P8 C8AA H8AA 105.3 . . ?
C6AA C8AA P8 113.33(11) . . ?
C6AA C8AA H8AA 105.3 . . ?
C7AA C8AA P8 115.83(12) . . ?
C7AA C8AA C6AA 110.70(14) . . ?
C7AA C8AA H8AA 105.3 . . ?
S3 C9 H9A 109.5 . . ?
S3 C9 H9B 109.5 . . ?
S3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5AA C10 H10A 109.5 . . ?
C5AA C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C17 C10 C5AA 110.57(15) . . ?
C17 C10 H10A 109.5 . . ?
C17 C10 H10B 109.5 . . ?
C3AA C11 H11A 109.7 . . ?
C3AA C11 H11B 109.7 . . ?
C3AA C11 C5 109.97(15) . . ?
H11A C11 H11B 108.2 . . ?
C5 C11 H11A 109.7 . . ?
C5 C11 H11B 109.7 . . ?
C5AA C12 H12A 109.7 . . ?
C5AA C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C19 C12 C5AA 109.61(14) . . ?
C19 C12 H12A 109.7 . . ?
C19 C12 H12B 109.7 . . ?
C4AA C13 H13A 109.4 . . ?
C4AA C13 H13B 109.4 . . ?
C4AA C13 C8 110.98(15) . . ?
H13A C13 H13B 108.0 . . ?
C8 C13 H13A 109.4 . . ?
C8 C13 H13B 109.4 . . ?
S3 C14 H14A 109.5 . . ?
S3 C14 H14B 109.5 . . ?
S3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4AA C15 H15A 109.5 . . ?
C4AA C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C18 C15 C4AA 110.80(15) . . ?
C18 C15 H15A 109.5 . . ?
C18 C15 H15B 109.5 . . ?
C24 C16 C30 111.31(15) . . ?
C24 C16 H16A 109.4 . . ?
C24 C16 H16B 109.4 . . ?
C30 C16 H16A 109.4 . . ?
C30 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C2 C17 C10 110.78(16) . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C15 C18 H18A 109.3 . . ?
C15 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C7 C18 C15 111.58(16) . . ?
C7 C18 H18A 109.3 . . ?
C7 C18 H18B 109.3 . . ?
C12 C19 H19A 109.3 . . ?
C12 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C2 C19 C12 111.72(15) . . ?
C2 C19 H19A 109.3 . . ?
C2 C19 H19B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C3 C1 H1A 109.4 . . ?
C3 C1 H1B 109.4 . . ?
C3 C1 C6 111.31(16) . . ?
C6 C1 H1A 109.4 . . ?
C6 C1 H1B 109.4 . . ?
C17 C2 H2A 109.3 . . ?
C17 C2 H2B 109.3 . . ?
C19 C2 C17 111.79(16) . . ?
C19 C2 H2A 109.3 . . ?
C19 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C6AA C3 H3A 109.6 . . ?
C6AA C3 H3B 109.6 . . ?
C1 C3 C6AA 110.33(15) . . ?
C1 C3 H3A 109.6 . . ?
C1 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C51 C4 H4A 109.3 . . ?
C51 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C51 111.65(17) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C11 C5 H5A 109.4 . . ?
C11 C5 H5B 109.4 . . ?
C4 C5 C11 111.33(16) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7AA C6 H6A 109.1 . . ?
C7AA C6 H6B 109.1 . . ?
C1 C6 C7AA 112.62(15) . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C18 C7 H7A 109.5 . . ?
C18 C7 H7B 109.5 . . ?
C18 C7 C8 110.91(16) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C13 C8 H8A 109.4 . . ?
C13 C8 H8B 109.4 . . ?
C7 C8 C13 111.20(17) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?

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 P8 C4AA C13 -52.98(14) . . . . ?
Ru2 P8 C4AA C15 74.04(13) . . . . ?
Ru2 P8 C5AA C10 -76.77(12) . . . . ?
Ru2 P8 C5AA C12 153.70(11) . . . . ?
Ru2 P8 C8AA C6AA -177.17(10) . . . . ?
Ru2 P8 C8AA C7AA 53.30(14) . . . . ?
Ru2 P9 C0AA C25 -79.08(12) . . . . ?
Ru2 P9 C0AA C55 153.98(11) . . . . ?
Ru2 P9 C36 C1AA 70.73(13) . . . . ?
Ru2 P9 C36 C53 -56.27(13) . . . . ?
Ru2 P9 C3AA C20 50.10(14) . . . . ?
Ru2 P9 C3AA C11 -178.87(11) . . . . ?
P8 C4AA C13 C8 -175.36(14) . . . . ?
P8 C4AA C15 C18 177.22(13) . . . . ?
P8 C5AA C10 C17 167.84(13) . . . . ?
P8 C5AA C12 C19 -172.24(12) . . . . ?
P9 C0AA C25 C24 170.79(12) . . . . ?
P9 C0AA C55 C30 -175.61(12) . . . . ?
P9 C36 C53 C34 -172.04(13) . . . . ?
P9 C3AA C11 C5 168.57(13) . . . . ?
C0AA P9 C36 C1AA -167.46(13) . . . . ?
C0AA P9 C36 C53 65.54(14) . . . . ?
C0AA P9 C3AA C20 -79.69(14) . . . . ?
C0AA P9 C3AA C11 51.35(14) . . . . ?
C1AA C36 C53 C34 58.1(2) . . . . ?
C1AA C37 C52 C34 -55.0(2) . . . . ?
C20 C51 C4 C5 55.4(2) . . . . ?
C20 C3AA C11 C5 -58.46(19) . . . . ?
C25 C0AA C55 C30 56.94(19) . . . . ?
C25 C24 C16 C30 -55.1(2) . . . . ?
C36 P9 C0AA C25 160.89(12) . . . . ?
C36 P9 C0AA C55 33.95(14) . . . . ?
C36 P9 C3AA C20 169.67(12) . . . . ?
C36 P9 C3AA C11 -59.29(14) . . . . ?
C36 C1AA C37 C52 56.2(2) . . . . ?
C37 C1AA C36 P9 174.48(12) . . . . ?
C37 C1AA C36 C53 -57.32(19) . . . . ?
C51 C20 C3AA P9 -167.89(12) . . . . ?
C51 C20 C3AA C11 58.88(19) . . . . ?
C51 C4 C5 C11 -54.4(2) . . . . ?
C52 C34 C53 C36 -57.3(2) . . . . ?
C53 C34 C52 C37 55.4(2) . . . . ?
C55 C0AA C25 C24 -58.39(18) . . . . ?
C55 C30 C16 C24 54.5(2) . . . . ?
C3AA P9 C0AA C25 50.96(14) . . . . ?
C3AA P9 C0AA C55 -75.98(14) . . . . ?
C3AA P9 C36 C1AA -51.02(14) . . . . ?
C3AA P9 C36 C53 -178.02(12) . . . . ?
C3AA C20 C51 C4 -57.0(2) . . . . ?
C3AA C11 C5 C4 55.7(2) . . . . ?
C4AA P8 C5AA C10 165.42(12) . . . . ?
C4AA P8 C5AA C12 35.89(15) . . . . ?
C4AA P8 C8AA C6AA -58.87(13) . . . . ?
C4AA P8 C8AA C7AA 171.61(13) . . . . ?
C4AA C13 C8 C7 -56.3(2) . . . . ?
C4AA C15 C18 C7 55.7(2) . . . . ?
C5AA P8 C4AA C13 66.85(14) . . . . ?
C5AA P8 C4AA C15 -166.13(13) . . . . ?
C5AA P8 C8AA C6AA 52.51(14) . . . . ?
C5AA P8 C8AA C7AA -77.01(14) . . . . ?
C5AA C10 C17 C2 56.3(2) . . . . ?
C5AA C12 C19 C2 -56.3(2) . . . . ?
C8AA P8 C4AA C13 -177.05(13) . . . . ?
C8AA P8 C4AA C15 -50.03(14) . . . . ?
C8AA P8 C5AA C10 56.23(14) . . . . ?
C8AA P8 C5AA C12 -73.30(14) . . . . ?
C8AA C6AA C3 C1 57.3(2) . . . . ?
C8AA C7AA C6 C1 -55.5(2) . . . . ?
C10 C5AA C12 C19 57.90(18) . . . . ?
C10 C17 C2 C19 -54.7(2) . . . . ?
C12 C5AA C10 C17 -58.5(2) . . . . ?
C12 C19 C2 C17 55.2(2) . . . . ?
C13 C4AA C15 C18 -55.2(2) . . . . ?
C15 C4AA C13 C8 55.7(2) . . . . ?
C15 C18 C7 C8 -56.2(2) . . . . ?
C16 C24 C25 C0AA 57.59(19) . . . . ?
C16 C30 C55 C0AA -55.4(2) . . . . ?
C18 C7 C8 C13 56.3(2) . . . . ?
C3 C6AA C8AA P8 169.36(12) . . . . ?
C3 C6AA C8AA C7AA -58.55(19) . . . . ?
C3 C1 C6 C7AA 55.5(2) . . . . ?
C6 C7AA C8AA P8 -172.63(13) . . . . ?
C6 C7AA C8AA C6AA 56.59(19) . . . . ?
C6 C1 C3 C6AA -55.4(2) . . . . ?



####################################################################### 
# 
# 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_kcd1078
_database_code_depnum_ccdc_archive 'CCDC 1403013'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
mu-carbido-[(4'-phenyl-2,2':6',2''-terpyridine)silver(I)-dichlorobis(tricyclohexylphosphine)ruthenium(VI)]triflate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H83 Ag Cl8 F3 N3 O3 P2 Ru S'
_chemical_formula_sum            'C61 H83 Ag Cl8 F3 N3 O3 P2 Ru S'
_chemical_formula_weight         1549.93

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'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2970(6)
_cell_length_b                   14.5500(13)
_cell_length_c                   18.9060(17)
_cell_angle_alpha                111.639(7)
_cell_angle_beta                 93.007(5)
_cell_angle_gamma                92.517(6)
_cell_volume                     3387.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      30.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1559
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            138841
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         29.99
_reflns_number_total             19455
_reflns_number_gt                16138
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al.,  2003)'
_computing_structure_solution    'SIR92 (Altomare, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.0 (2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0673P)²+11.7275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19455
_refine_ls_number_parameters     748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl4 Cl 0.57442(6) 0.43179(6) 0.07402(4) 0.02210(15) Uani 1 1 d . . .
Cl5 Cl 0.46843(7) 0.40125(6) 0.29387(5) 0.02518(16) Uani 1 1 d . . .
N14 N 0.7477(3) 0.6087(3) 0.44651(18) 0.0342(7) Uani 1 1 d . . .
C17 C 0.7989(3) 0.6858(2) 0.5006(2) 0.0233(6) Uani 1 1 d . . .
C18 C 0.6523(2) 0.5024(2) 0.24698(18) 0.0212(6) Uani 1 1 d . . .
C19 C 0.6530(3) 0.2438(3) 0.2503(2) 0.0274(7) Uani 1 1 d . . .
H19 H 0.5896 0.2433 0.2763 0.033 Uiso 1 1 d R . .
C20 C 1.0188(3) 0.8609(2) 0.50128(19) 0.0208(6) Uani 1 1 d . . .
C21 C 0.3181(3) 0.5260(3) 0.16153(19) 0.0239(6) Uani 1 1 d . . .
H21 H 0.2743 0.5833 0.1766 0.029 Uiso 1 1 d R . .
C22 C 0.9748(3) 0.7054(3) 0.29072(19) 0.0222(6) Uani 1 1 d . . .
C23 C 0.5154(3) 0.1746(2) 0.1133(2) 0.0239(6) Uani 1 1 d . . .
H23 H 0.5497 0.1143 0.0828 0.029 Uiso 1 1 d R . .
C24 C 1.0303(3) 0.8242(2) 0.4231(2) 0.0223(6) Uani 1 1 d . . .
H24 H 1.0813 0.8532 0.4030 0.027 Uiso 1 1 d R . .
C25 C 0.8820(3) 0.7356(2) 0.47543(19) 0.0219(6) Uani 1 1 d . . .
C26 C 0.2689(3) 0.4462(3) 0.1856(2) 0.0288(7) Uani 1 1 d . . .
H26A H 0.3121 0.3894 0.1734 0.035 Uiso 1 1 d R . .
H26B H 0.2632 0.4733 0.2415 0.035 Uiso 1 1 d R . .
C27 C 0.4935(3) 0.6600(2) 0.17139(19) 0.0231(6) Uani 1 1 d . . .
H27 H 0.4856 0.6240 0.1148 0.028 Uiso 1 1 d R . .
C29 C 0.9667(3) 0.7450(2) 0.37463(19) 0.0218(6) Uani 1 1 d . . .
C30 C 0.9435(3) 0.8143(2) 0.52745(19) 0.0238(6) Uani 1 1 d . . .
H30 H 0.9342 0.8361 0.5805 0.029 Uiso 1 1 d R . .
C31 C 0.4180(3) 0.6362(3) 0.31379(18) 0.0229(6) Uani 1 1 d . . .
H31 H 0.4079 0.5822 0.3340 0.028 Uiso 1 1 d R . .
C33 C 0.6070(3) 0.6891(3) 0.1913(2) 0.0274(7) Uani 1 1 d . . .
H33A H 0.6198 0.7224 0.2473 0.033 Uiso 1 1 d R . .
H33B H 0.6449 0.6286 0.1747 0.033 Uiso 1 1 d R . .
C34 C 1.1682(3) 0.9835(3) 0.5295(2) 0.0291(7) Uani 1 1 d . . .
H34 H 1.1846 0.9525 0.4781 0.035 Uiso 1 1 d R . .
C35 C 0.8006(3) 0.3387(3) 0.1312(2) 0.0302(7) Uani 1 1 d . . .
H35A H 0.7687 0.3938 0.1218 0.036 Uiso 1 1 d R . .
H35B H 0.8183 0.3604 0.1867 0.036 Uiso 1 1 d R . .
C36 C 0.3077(3) 0.7327(3) 0.4164(2) 0.0362(9) Uani 1 1 d . . .
H36A H 0.2478 0.7724 0.4264 0.043 Uiso 1 1 d R . .
H36B H 0.2953 0.6764 0.4329 0.043 Uiso 1 1 d R . .
C37 C 0.4521(3) 0.2061(3) 0.0567(2) 0.0269(7) Uani 1 1 d . . .
H37A H 0.4179 0.2665 0.0852 0.032 Uiso 1 1 d R . .
H37B H 0.4971 0.2224 0.0223 0.032 Uiso 1 1 d R . .
C39 C 1.2059(3) 1.1099(3) 0.6538(2) 0.0340(8) Uani 1 1 d . . .
H39 H 1.2474 1.1652 0.6875 0.041 Uiso 1 1 d R . .
C40 C 0.3220(3) 0.6929(3) 0.3304(2) 0.0306(8) Uani 1 1 d . . .
H40A H 0.3268 0.7487 0.3124 0.037 Uiso 1 1 d R . .
H40B H 0.2628 0.6482 0.3024 0.037 Uiso 1 1 d R . .
C41 C 0.8990(3) 0.6107(3) 0.1717(2) 0.0332(8) Uani 1 1 d . . .
H41 H 0.8437 0.5683 0.1415 0.040 Uiso 1 1 d R . .
C42 C 0.8014(4) 0.1790(4) -0.0187(3) 0.0465(12) Uani 1 1 d . . .
H42A H 0.8327 0.1268 -0.0048 0.056 Uiso 1 1 d R . .
H42B H 0.7859 0.1527 -0.0746 0.056 Uiso 1 1 d R . .
C44 C 0.7255(3) 0.3221(3) 0.3098(2) 0.0346(8) Uani 1 1 d . . .
H44A H 0.7013 0.3889 0.3200 0.041 Uiso 1 1 d R . .
H44B H 0.7933 0.3203 0.2904 0.041 Uiso 1 1 d R . .
C45 C 1.0623(3) 0.9944(3) 0.6307(2) 0.0279(7) Uani 1 1 d . . .
H45 H 1.0054 0.9707 0.6490 0.033 Uiso 1 1 d R . .
C46 C 0.7245(3) 0.2484(3) 0.1061(2) 0.0343(8) Uani 1 1 d . . .
H46 H 0.7604 0.1966 0.1183 0.041 Uiso 1 1 d R . .
C47 C 0.6443(4) 0.7585(3) 0.1528(2) 0.0358(9) Uani 1 1 d . . .
H47A H 0.7150 0.7858 0.1689 0.043 Uiso 1 1 d R . .
H47B H 0.6378 0.7264 0.0964 0.043 Uiso 1 1 d R . .
C49 C 1.2282(3) 1.0643(3) 0.5786(3) 0.0354(8) Uani 1 1 d . . .
H49 H 1.2850 1.0885 0.5606 0.043 Uiso 1 1 d R . .
C50 C 1.0841(3) 0.9470(2) 0.5544(2) 0.0225(6) Uani 1 1 d . . .
C51 C 1.0588(3) 0.6942(3) 0.1791(2) 0.0331(8) Uani 1 1 d . . .
H51 H 1.1140 0.7119 0.1558 0.040 Uiso 1 1 d R . .
C52 C 1.0579(3) 0.7299(3) 0.2579(2) 0.0295(7) Uani 1 1 d . . .
H52 H 1.1135 0.7704 0.2891 0.035 Uiso 1 1 d R . .
C53 C 0.7006(4) 0.1188(4) 0.3063(3) 0.0454(11) Uani 1 1 d . . .
H53A H 0.6322 0.1154 0.3239 0.054 Uiso 1 1 d R . .
H53B H 0.7286 0.0534 0.2955 0.054 Uiso 1 1 d R . .
C54 C 0.3216(3) 0.4879(4) 0.0745(2) 0.0342(9) Uani 1 1 d . . .
H54A H 0.3490 0.5420 0.0595 0.041 Uiso 1 1 d R . .
H54B H 0.3671 0.4331 0.0579 0.041 Uiso 1 1 d R . .
C55 C 0.5823(4) 0.8494(3) 0.1733(3) 0.0464(12) Uani 1 1 d . . .
H55A H 0.5908 0.8867 0.2291 0.056 Uiso 1 1 d R . .
H55B H 0.6071 0.8934 0.1477 0.056 Uiso 1 1 d R . .
C56 C 0.4729(4) 0.8193(3) 0.1497(3) 0.0447(11) Uani 1 1 d . . .
H56A H 0.4641 0.7849 0.0936 0.054 Uiso 1 1 d R . .
H56B H 0.4342 0.8793 0.1638 0.054 Uiso 1 1 d R . .
C57 C 0.6457(3) 0.5856(3) 0.5395(2) 0.0351(9) Uani 1 1 d . . .
H57 H 0.5938 0.5481 0.5517 0.042 Uiso 1 1 d R . .
C58 C 1.1232(3) 1.0745(3) 0.6794(2) 0.0321(8) Uani 1 1 d . . .
H58 H 1.1076 1.1058 0.7310 0.039 Uiso 1 1 d R . .
C59 C 0.3996(4) 0.7967(4) 0.4624(2) 0.0446(11) Uani 1 1 d . . .
H59A H 0.4090 0.8560 0.4490 0.053 Uiso 1 1 d R . .
H59B H 0.3888 0.8192 0.5175 0.053 Uiso 1 1 d R . .
C60 C 0.4315(3) 0.7507(3) 0.1882(2) 0.0334(8) Uani 1 1 d . . .
H60A H 0.4332 0.7874 0.2440 0.040 Uiso 1 1 d R . .
H60B H 0.3603 0.7289 0.1691 0.040 Uiso 1 1 d R . .
C61 C 0.4460(3) 0.1447(3) 0.1643(2) 0.0351(9) Uani 1 1 d . . .
H61A H 0.4866 0.1214 0.1990 0.042 Uiso 1 1 d R . .
H61B H 0.4110 0.2029 0.1959 0.042 Uiso 1 1 d R . .
C62 C 0.9780(3) 0.6334(3) 0.1352(2) 0.0349(8) Uani 1 1 d . . .
H62 H 0.9774 0.6073 0.0811 0.042 Uiso 1 1 d R . .
C63 C 0.6725(3) 0.5610(4) 0.4664(2) 0.0407(10) Uani 1 1 d . . .
H63 H 0.6356 0.5071 0.4273 0.049 Uiso 1 1 d R . .
C64 C 0.3680(4) 0.0621(3) 0.1158(3) 0.0435(11) Uani 1 1 d . . .
H64A H 0.4031 0.0023 0.0874 0.052 Uiso 1 1 d R . .
H64B H 0.3226 0.0448 0.1495 0.052 Uiso 1 1 d R . .
C66 C 0.2160(3) 0.4513(4) 0.0343(2) 0.0417(10) Uani 1 1 d . . .
H66A H 0.1722 0.5076 0.0471 0.050 Uiso 1 1 d R . .
H66B H 0.2207 0.4244 -0.0216 0.050 Uiso 1 1 d R . .
C67 C 0.4931(4) 0.7393(4) 0.4467(2) 0.0415(10) Uani 1 1 d . . .
H67A H 0.4857 0.6829 0.4639 0.050 Uiso 1 1 d R . .
H67B H 0.5524 0.7827 0.4760 0.050 Uiso 1 1 d R . .
C68 C 0.3733(3) 0.1243(3) 0.0093(2) 0.0369(9) Uani 1 1 d . . .
H68A H 0.3314 0.1483 -0.0243 0.044 Uiso 1 1 d R . .
H68B H 0.4075 0.0663 -0.0234 0.044 Uiso 1 1 d R . .
C69 C 0.5104(3) 0.7003(3) 0.3618(2) 0.0319(8) Uani 1 1 d . . .
H69A H 0.5702 0.6604 0.3528 0.038 Uiso 1 1 d R . .
H69B H 0.5241 0.7568 0.3457 0.038 Uiso 1 1 d R . .
C70 C 0.1640(3) 0.4103(4) 0.1448(3) 0.0401(10) Uani 1 1 d . . .
H70A H 0.1351 0.3569 0.1598 0.048 Uiso 1 1 d R . .
H70B H 0.1190 0.4657 0.1605 0.048 Uiso 1 1 d R . .
C71 C 0.8758(4) 0.2713(5) 0.0058(3) 0.0573(15) Uani 1 1 d . . .
H71A H 0.9402 0.2527 -0.0180 0.069 Uiso 1 1 d R . .
H71B H 0.8469 0.3202 -0.0131 0.069 Uiso 1 1 d R . .
C72 C 0.6926(4) 0.1410(3) 0.2330(3) 0.0390(9) Uani 1 1 d . . .
H72A H 0.6461 0.0902 0.1941 0.047 Uiso 1 1 d R . .
H72B H 0.7598 0.1387 0.2125 0.047 Uiso 1 1 d R . .
C73 C 0.7741(4) 0.7165(3) 0.5755(3) 0.0479(13) Uani 1 1 d . . .
H73 H 0.8103 0.7721 0.6135 0.057 Uiso 1 1 d R . .
C74 C 0.7670(4) 0.1976(4) 0.3690(3) 0.0469(11) Uani 1 1 d . . .
H74A H 0.8376 0.1950 0.3545 0.056 Uiso 1 1 d R . .
H74B H 0.7654 0.1841 0.4166 0.056 Uiso 1 1 d R . .
C75 C 0.8955(4) 0.3179(4) 0.0899(3) 0.0483(12) Uani 1 1 d . . .
H75A H 0.9371 0.3808 0.1029 0.058 Uiso 1 1 d R . .
H75B H 0.9348 0.2732 0.1076 0.058 Uiso 1 1 d R . .
C76 C 0.1695(3) 0.3711(4) 0.0584(3) 0.0438(11) Uani 1 1 d . . .
H76A H 0.2102 0.3125 0.0421 0.053 Uiso 1 1 d R . .
H76B H 0.1006 0.3504 0.0332 0.053 Uiso 1 1 d R . .
C77 C 0.7033(4) 0.2067(4) 0.0225(3) 0.0419(10) Uani 1 1 d . . .
H77A H 0.6701 0.2557 0.0059 0.050 Uiso 1 1 d R . .
H77B H 0.6564 0.1469 0.0082 0.050 Uiso 1 1 d R . .
C78 C 0.3549(4) 0.0335(4) 0.3412(3) 0.0424(10) Uani 1 1 d . . .
C79 C 0.7316(4) 0.3010(4) 0.3835(3) 0.0424(10) Uani 1 1 d . . .
H79A H 0.7790 0.3512 0.4220 0.051 Uiso 1 1 d R . .
H79B H 0.6642 0.3062 0.4040 0.051 Uiso 1 1 d R . .
C80 C 0.6967(4) 0.6660(4) 0.5950(3) 0.0512(14) Uani 1 1 d . . .
H80 H 0.6788 0.6869 0.6462 0.061 Uiso 1 1 d R . .
C81 C 0.3059(4) 0.0932(4) 0.0601(3) 0.0442(11) Uani 1 1 d . . .
H81A H 0.2658 0.1490 0.0885 0.053 Uiso 1 1 d R . .
H81B H 0.2585 0.0372 0.0281 0.053 Uiso 1 1 d R . .
C82 C 0.0058(5) 0.4875(5) 0.3858(3) 0.0600(14) Uani 1 1 d . . .
H82 H -0.0482 0.5308 0.4115 0.072 Uiso 1 1 d R . .
Ru1 Ru 0.550652(18) 0.435388(17) 0.197878(13) 0.01532(6) Uani 1 1 d . . .
Ag2 Ag 0.774809(19) 0.58951(2) 0.314412(15) 0.02579(7) Uani 1 1 d . . .
P3 P 0.44398(6) 0.57153(6) 0.21271(4) 0.01798(15) Uani 1 1 d . . .
P6 P 0.61570(6) 0.27266(6) 0.16568(5) 0.01988(16) Uani 1 1 d . . .
S7 S 0.23165(7) -0.02814(7) 0.29873(5) 0.02978(19) Uani 1 1 d . . .
Cl8 Cl -0.01837(13) 0.45392(12) 0.28841(8) 0.0648(4) Uani 1 1 d . . .
Cl9 Cl 0.00092(18) 0.38559(14) 0.41223(11) 0.0830(5) Uani 1 1 d . . .
Cl10 Cl 0.1206(2) 0.5579(2) 0.41435(16) 0.1218(10) Uani 1 1 d . . .
N11 N 0.8941(2) 0.7016(2) 0.40049(16) 0.0212(5) Uani 1 1 d . . .
Cl12 Cl 1.0493(3) 0.0770(3) 0.0849(2) 0.1612(16) Uani 1 1 d . . .
N13 N 0.8964(2) 0.6461(2) 0.24772(18) 0.0281(6) Uani 1 1 d . . .
Cl15 Cl 0.9949(3) 0.1703(3) 0.23600(19) 0.1417(13) Uani 1 1 d . . .
O28 O 0.2477(3) -0.0883(3) 0.22261(18) 0.0566(10) Uani 1 1 d . . .
Cl65 Cl 0.9259(4) -0.0290(4) 0.1425(3) 0.201(2) Uani 1 1 d . . .
C91 C 1.0277(7) 0.0587(7) 0.1653(5) 0.088(2) Uani 1 1 d . . .
H91 H 1.0885 0.0337 0.1839 0.106 Uiso 1 1 d R . .
F38A F 0.3853(3) 0.0948(4) 0.3087(2) 0.0902(15) Uani 1 1 d . . .
F43A F 0.4240(3) -0.0298(3) 0.3369(3) 0.0916(15) Uani 1 1 d . . .
F16A F 0.3508(3) 0.0891(3) 0.41324(18) 0.0664(10) Uani 1 1 d . . .
O32A O 0.2103(4) -0.0821(3) 0.3462(2) 0.0703(13) Uani 1 1 d . . .
O48A O 0.1694(3) 0.0513(3) 0.3074(3) 0.0714(13) Uani 1 1 d . . .


_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
Cl4 Ru1 2.3610(8) . ?
Cl5 Ru1 2.3581(8) . ?
N14 C17 1.334(5) . ?
N14 C63 1.340(5) . ?
N14 Ag2 2.456(3) . ?
C17 C73 1.382(5) . ?
C17 C25 1.488(5) . ?
C18 Ru1 1.651(3) . ?
C18 Ag2 2.072(3) . ?
C19 C44 1.528(5) . ?
C19 C72 1.533(5) . ?
C19 P6 1.847(4) . ?
C19 H19 1.0000 . ?
C20 C24 1.393(5) . ?
C20 C30 1.395(5) . ?
C20 C50 1.490(4) . ?
C21 C26 1.530(5) . ?
C21 C54 1.535(5) . ?
C21 P3 1.854(3) . ?
C21 H21 0.9999 . ?
C22 N13 1.344(4) . ?
C22 C52 1.390(5) . ?
C22 C29 1.486(5) . ?
C23 C61 1.529(5) . ?
C23 C37 1.538(5) . ?
C23 P6 1.857(4) . ?
C23 H23 1.0001 . ?
C24 C29 1.392(5) . ?
C24 H24 0.9501 . ?
C25 N11 1.338(4) . ?
C25 C30 1.396(5) . ?
C26 C70 1.530(5) . ?
C26 H26A 0.9899 . ?
C26 H26B 0.9900 . ?
C27 C60 1.528(5) . ?
C27 C33 1.539(5) . ?
C27 P3 1.849(3) . ?
C27 H27 1.0000 . ?
C29 N11 1.340(4) . ?
C30 H30 0.9500 . ?
C31 C40 1.534(5) . ?
C31 C69 1.536(5) . ?
C31 P3 1.852(3) . ?
C31 H31 0.9999 . ?
C33 C47 1.527(5) . ?
C33 H33A 0.9899 . ?
C33 H33B 0.9899 . ?
C34 C49 1.384(5) . ?
C34 C50 1.394(5) . ?
C34 H34 0.9499 . ?
C35 C75 1.502(6) . ?
C35 C46 1.532(5) . ?
C35 H35A 0.9901 . ?
C35 H35B 0.9900 . ?
C36 C59 1.520(7) . ?
C36 C40 1.537(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9899 . ?
C37 C68 1.524(5) . ?
C37 H37A 0.9901 . ?
C37 H37B 0.9901 . ?
C39 C58 1.378(6) . ?
C39 C49 1.384(6) . ?
C39 H39 0.9499 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N13 1.339(5) . ?
C41 C62 1.380(6) . ?
C41 H41 0.9499 . ?
C42 C71 1.540(7) . ?
C42 C77 1.547(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9901 . ?
C44 C79 1.532(5) . ?
C44 H44A 0.9899 . ?
C44 H44B 0.9899 . ?
C45 C58 1.382(5) . ?
C45 C50 1.402(5) . ?
C45 H45 0.9500 . ?
C46 C77 1.474(6) . ?
C46 P6 1.847(4) . ?
C46 H46 1.0000 . ?
C47 C55 1.526(6) . ?
C47 H47A 0.9902 . ?
C47 H47B 0.9908 . ?
C49 H49 0.9500 . ?
C51 C62 1.381(6) . ?
C51 C52 1.385(5) . ?
C51 H51 0.9501 . ?
C52 H52 0.9502 . ?
C53 C74 1.517(8) . ?
C53 C72 1.534(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9899 . ?
C54 C66 1.535(5) . ?
C54 H54A 0.9901 . ?
C54 H54B 0.9899 . ?
C55 C56 1.497(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9899 . ?
C56 C60 1.536(6) . ?
C56 H56A 0.9899 . ?
C56 H56B 0.9900 . ?
C57 C63 1.364(6) . ?
C57 C80 1.371(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C67 1.509(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9899 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C64 1.530(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C81 1.513(7) . ?
C64 H64A 0.9901 . ?
C64 H64B 0.9901 . ?
C66 C76 1.519(7) . ?
C66 H66A 0.9899 . ?
C66 H66B 0.9900 . ?
C67 C69 1.527(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C81 1.518(6) . ?
C68 H68A 0.9901 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9901 . ?
C69 H69B 0.9899 . ?
C70 C76 1.525(6) . ?
C70 H70A 0.9901 . ?
C70 H70B 0.9899 . ?
C71 C75 1.484(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9899 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C80 1.381(6) . ?
C73 H73 0.9500 . ?
C74 C79 1.527(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9899 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9901 . ?
C77 H77B 0.9899 . ?
C78 F16A 1.309(5) . ?
C78 F43A 1.313(6) . ?
C78 F38A 1.317(6) . ?
C78 S7 1.827(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80 0.9502 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 Cl9 1.730(6) . ?
C82 Cl8 1.731(6) . ?
C82 Cl10 1.743(7) . ?
C82 H82 1.0000 . ?
Ru1 P3 2.4276(9) . ?
Ru1 P6 2.4284(9) . ?
Ag2 N11 2.317(3) . ?
Ag2 N13 2.397(3) . ?
S7 O28 1.415(3) . ?
S7 O48A 1.417(4) . ?
S7 O32A 1.425(4) . ?
Cl12 C91 1.674(9) . ?
Cl15 C91 1.771(9) . ?
Cl65 C91 1.740(10) . ?
C91 H91 1.0000 . ?

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
C17 N14 C63 118.7(3) . . ?
C17 N14 Ag2 115.7(2) . . ?
C63 N14 Ag2 124.1(3) . . ?
N14 C17 C73 120.7(3) . . ?
N14 C17 C25 116.5(3) . . ?
C73 C17 C25 122.9(3) . . ?
Ru1 C18 Ag2 176.5(2) . . ?
C44 C19 C72 109.6(3) . . ?
C44 C19 P6 114.8(3) . . ?
C72 C19 P6 115.2(3) . . ?
C44 C19 H19 105.4 . . ?
C72 C19 H19 105.3 . . ?
P6 C19 H19 105.6 . . ?
C24 C20 C30 117.4(3) . . ?
C24 C20 C50 121.0(3) . . ?
C30 C20 C50 121.6(3) . . ?
C26 C21 C54 110.4(3) . . ?
C26 C21 P3 111.2(2) . . ?
C54 C21 P3 112.8(2) . . ?
C26 C21 H21 107.4 . . ?
C54 C21 H21 107.5 . . ?
P3 C21 H21 107.4 . . ?
N13 C22 C52 121.4(3) . . ?
N13 C22 C29 116.5(3) . . ?
C52 C22 C29 122.1(3) . . ?
C61 C23 C37 109.7(3) . . ?
C61 C23 P6 114.6(3) . . ?
C37 C23 P6 110.2(2) . . ?
C61 C23 H23 107.4 . . ?
C37 C23 H23 107.4 . . ?
P6 C23 H23 107.3 . . ?
C29 C24 C20 119.7(3) . . ?
C29 C24 H24 120.1 . . ?
C20 C24 H24 120.2 . . ?
N11 C25 C30 122.0(3) . . ?
N11 C25 C17 116.5(3) . . ?
C30 C25 C17 121.5(3) . . ?
C21 C26 C70 111.2(3) . . ?
C21 C26 H26A 109.4 . . ?
C70 C26 H26A 109.3 . . ?
C21 C26 H26B 109.4 . . ?
C70 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C60 C27 C33 111.9(3) . . ?
C60 C27 P3 112.9(3) . . ?
C33 C27 P3 113.6(2) . . ?
C60 C27 H27 106.0 . . ?
C33 C27 H27 105.8 . . ?
P3 C27 H27 105.8 . . ?
N11 C29 C24 122.2(3) . . ?
N11 C29 C22 116.4(3) . . ?
C24 C29 C22 121.4(3) . . ?
C20 C30 C25 119.7(3) . . ?
C20 C30 H30 120.0 . . ?
C25 C30 H30 120.2 . . ?
C40 C31 C69 111.2(3) . . ?
C40 C31 P3 117.8(2) . . ?
C69 C31 P3 112.2(2) . . ?
C40 C31 H31 104.8 . . ?
C69 C31 H31 104.7 . . ?
P3 C31 H31 104.7 . . ?
C47 C33 C27 111.2(3) . . ?
C47 C33 H33A 109.4 . . ?
C27 C33 H33A 109.4 . . ?
C47 C33 H33B 109.5 . . ?
C27 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C49 C34 C50 120.9(4) . . ?
C49 C34 H34 119.5 . . ?
C50 C34 H34 119.6 . . ?
C75 C35 C46 112.7(3) . . ?
C75 C35 H35A 109.0 . . ?
C46 C35 H35A 109.0 . . ?
C75 C35 H35B 109.0 . . ?
C46 C35 H35B 109.2 . . ?
H35A C35 H35B 107.8 . . ?
C59 C36 C40 111.6(4) . . ?
C59 C36 H36A 109.2 . . ?
C40 C36 H36A 109.3 . . ?
C59 C36 H36B 109.4 . . ?
C40 C36 H36B 109.4 . . ?
H36A C36 H36B 107.9 . . ?
C68 C37 C23 111.4(3) . . ?
C68 C37 H37A 109.4 . . ?
C23 C37 H37A 109.4 . . ?
C68 C37 H37B 109.3 . . ?
C23 C37 H37B 109.4 . . ?
H37A C37 H37B 107.9 . . ?
C58 C39 C49 119.5(4) . . ?
C58 C39 H39 120.3 . . ?
C49 C39 H39 120.2 . . ?
C31 C40 C36 110.4(3) . . ?
C31 C40 H40A 109.6 . . ?
C36 C40 H40A 109.7 . . ?
C31 C40 H40B 109.6 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
N13 C41 C62 123.0(4) . . ?
N13 C41 H41 118.6 . . ?
C62 C41 H41 118.5 . . ?
C71 C42 C77 109.4(4) . . ?
C71 C42 H42A 109.2 . . ?
C77 C42 H42A 109.7 . . ?
C71 C42 H42B 110.3 . . ?
C77 C42 H42B 110.0 . . ?
H42A C42 H42B 108.3 . . ?
C19 C44 C79 109.3(3) . . ?
C19 C44 H44A 109.9 . . ?
C79 C44 H44A 109.9 . . ?
C19 C44 H44B 109.8 . . ?
C79 C44 H44B 109.6 . . ?
H44A C44 H44B 108.3 . . ?
C58 C45 C50 120.6(4) . . ?
C58 C45 H45 119.9 . . ?
C50 C45 H45 119.5 . . ?
C77 C46 C35 111.5(4) . . ?
C77 C46 P6 117.7(3) . . ?
C35 C46 P6 111.3(3) . . ?
C77 C46 H46 105.1 . . ?
C35 C46 H46 105.0 . . ?
P6 C46 H46 104.9 . . ?
C55 C47 C33 110.6(3) . . ?
C55 C47 H47A 104.7 . . ?
C33 C47 H47A 114.0 . . ?
C55 C47 H47B 106.5 . . ?
C33 C47 H47B 112.2 . . ?
H47A C47 H47B 108.4 . . ?
C39 C49 C34 120.3(4) . . ?
C39 C49 H49 119.9 . . ?
C34 C49 H49 119.8 . . ?
C34 C50 C45 118.1(3) . . ?
C34 C50 C20 120.9(3) . . ?
C45 C50 C20 121.1(3) . . ?
C62 C51 C52 119.2(4) . . ?
C62 C51 H51 120.6 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C22 119.2(3) . . ?
C51 C52 H52 120.4 . . ?
C22 C52 H52 120.3 . . ?
C74 C53 C72 111.6(4) . . ?
C74 C53 H53A 109.3 . . ?
C72 C53 H53A 109.0 . . ?
C74 C53 H53B 109.3 . . ?
C72 C53 H53B 109.6 . . ?
H53A C53 H53B 107.9 . . ?
C66 C54 C21 111.1(3) . . ?
C66 C54 H54A 109.3 . . ?
C21 C54 H54A 109.4 . . ?
C66 C54 H54B 109.5 . . ?
C21 C54 H54B 109.5 . . ?
H54A C54 H54B 108.0 . . ?
C56 C55 C47 110.7(4) . . ?
C56 C55 H55A 109.4 . . ?
C47 C55 H55A 109.3 . . ?
C56 C55 H55B 109.7 . . ?
C47 C55 H55B 109.7 . . ?
H55A C55 H55B 108.1 . . ?
C55 C56 C60 111.3(4) . . ?
C55 C56 H56A 109.3 . . ?
C60 C56 H56A 109.6 . . ?
C55 C56 H56B 109.2 . . ?
C60 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C63 C57 C80 117.7(4) . . ?
C63 C57 H57 121.3 . . ?
C80 C57 H57 121.0 . . ?
C39 C58 C45 120.6(4) . . ?
C39 C58 H58 119.7 . . ?
C45 C58 H58 119.7 . . ?
C67 C59 C36 110.7(4) . . ?
C67 C59 H59A 109.5 . . ?
C36 C59 H59A 109.6 . . ?
C67 C59 H59B 109.4 . . ?
C36 C59 H59B 109.4 . . ?
H59A C59 H59B 108.1 . . ?
C27 C60 C56 110.8(3) . . ?
C27 C60 H60A 109.6 . . ?
C56 C60 H60A 109.7 . . ?
C27 C60 H60B 109.4 . . ?
C56 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C23 C61 C64 110.4(3) . . ?
C23 C61 H61A 109.6 . . ?
C64 C61 H61A 109.4 . . ?
C23 C61 H61B 109.7 . . ?
C64 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C41 C62 C51 118.4(4) . . ?
C41 C62 H62 120.9 . . ?
C51 C62 H62 120.7 . . ?
N14 C63 C57 123.8(4) . . ?
N14 C63 H63 118.0 . . ?
C57 C63 H63 118.2 . . ?
C81 C64 C61 111.4(4) . . ?
C81 C64 H64A 109.5 . . ?
C61 C64 H64A 109.3 . . ?
C81 C64 H64B 109.2 . . ?
C61 C64 H64B 109.4 . . ?
H64A C64 H64B 107.9 . . ?
C76 C66 C54 110.9(4) . . ?
C76 C66 H66A 109.7 . . ?
C54 C66 H66A 109.4 . . ?
C76 C66 H66B 109.3 . . ?
C54 C66 H66B 109.5 . . ?
H66A C66 H66B 108.0 . . ?
C59 C67 C69 111.0(4) . . ?
C59 C67 H67A 109.4 . . ?
C69 C67 H67A 109.4 . . ?
C59 C67 H67B 109.5 . . ?
C69 C67 H67B 109.5 . . ?
H67A C67 H67B 108.0 . . ?
C81 C68 C37 111.0(3) . . ?
C81 C68 H68A 109.4 . . ?
C37 C68 H68A 109.3 . . ?
C81 C68 H68B 109.5 . . ?
C37 C68 H68B 109.5 . . ?
H68A C68 H68B 108.0 . . ?
C67 C69 C31 111.2(3) . . ?
C67 C69 H69A 109.4 . . ?
C31 C69 H69A 109.5 . . ?
C67 C69 H69B 109.4 . . ?
C31 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C76 C70 C26 110.8(3) . . ?
C76 C70 H70A 109.3 . . ?
C26 C70 H70A 109.4 . . ?
C76 C70 H70B 109.8 . . ?
C26 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C75 C71 C42 112.4(4) . . ?
C75 C71 H71A 109.6 . . ?
C42 C71 H71A 109.5 . . ?
C75 C71 H71B 108.8 . . ?
C42 C71 H71B 108.6 . . ?
H71A C71 H71B 107.9 . . ?
C19 C72 C53 109.6(4) . . ?
C19 C72 H72A 109.8 . . ?
C53 C72 H72A 109.7 . . ?
C19 C72 H72B 109.8 . . ?
C53 C72 H72B 109.6 . . ?
H72A C72 H72B 108.3 . . ?
C80 C73 C17 119.7(4) . . ?
C80 C73 H73 120.1 . . ?
C17 C73 H73 120.1 . . ?
C53 C74 C79 111.3(4) . . ?
C53 C74 H74A 109.5 . . ?
C79 C74 H74A 109.4 . . ?
C53 C74 H74B 109.3 . . ?
C79 C74 H74B 109.2 . . ?
H74A C74 H74B 108.0 . . ?
C71 C75 C35 113.0(4) . . ?
C71 C75 H75A 109.1 . . ?
C35 C75 H75A 109.0 . . ?
C71 C75 H75B 108.7 . . ?
C35 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C66 C76 C70 110.1(4) . . ?
C66 C76 H76A 109.9 . . ?
C70 C76 H76A 109.9 . . ?
C66 C76 H76B 109.3 . . ?
C70 C76 H76B 109.4 . . ?
H76A C76 H76B 108.1 . . ?
C46 C77 C42 111.2(4) . . ?
C46 C77 H77A 109.6 . . ?
C42 C77 H77A 109.3 . . ?
C46 C77 H77B 109.3 . . ?
C42 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
F16A C78 F43A 107.6(5) . . ?
F16A C78 F38A 104.9(4) . . ?
F43A C78 F38A 109.3(5) . . ?
F16A C78 S7 111.3(3) . . ?
F43A C78 S7 112.4(3) . . ?
F38A C78 S7 111.1(4) . . ?
C74 C79 C44 111.0(4) . . ?
C74 C79 H79A 109.6 . . ?
C44 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C44 C79 H79B 109.2 . . ?
H79A C79 H79B 108.0 . . ?
C57 C80 C73 119.4(4) . . ?
C57 C80 H80 120.3 . . ?
C73 C80 H80 120.3 . . ?
C64 C81 C68 110.9(4) . . ?
C64 C81 H81A 109.6 . . ?
C68 C81 H81A 109.5 . . ?
C64 C81 H81B 109.4 . . ?
C68 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
Cl9 C82 Cl8 111.8(3) . . ?
Cl9 C82 Cl10 113.0(3) . . ?
Cl8 C82 Cl10 109.1(4) . . ?
Cl9 C82 H82 107.5 . . ?
Cl8 C82 H82 107.6 . . ?
Cl10 C82 H82 107.6 . . ?
C18 Ru1 Cl5 101.25(11) . . ?
C18 Ru1 Cl4 101.80(11) . . ?
Cl5 Ru1 Cl4 156.95(3) . . ?
C18 Ru1 P3 97.33(12) . . ?
Cl5 Ru1 P3 89.83(3) . . ?
Cl4 Ru1 P3 87.02(3) . . ?
C18 Ru1 P6 98.20(12) . . ?
Cl5 Ru1 P6 86.13(3) . . ?
Cl4 Ru1 P6 90.82(3) . . ?
P3 Ru1 P6 164.44(3) . . ?
C18 Ag2 N11 171.44(12) . . ?
C18 Ag2 N13 115.30(11) . . ?
N11 Ag2 N13 69.86(10) . . ?
C18 Ag2 N14 106.71(12) . . ?
N11 Ag2 N14 68.25(10) . . ?
N13 Ag2 N14 137.96(11) . . ?
C27 P3 C31 111.08(16) . . ?
C27 P3 C21 104.37(16) . . ?
C31 P3 C21 104.91(16) . . ?
C27 P3 Ru1 113.49(12) . . ?
C31 P3 Ru1 111.31(11) . . ?
C21 P3 Ru1 111.14(12) . . ?
C46 P6 C19 106.4(2) . . ?
C46 P6 C23 106.37(17) . . ?
C19 P6 C23 103.71(16) . . ?
C46 P6 Ru1 116.05(14) . . ?
C19 P6 Ru1 113.13(12) . . ?
C23 P6 Ru1 110.27(12) . . ?
O28 S7 O48A 115.5(3) . . ?
O28 S7 O32A 114.2(3) . . ?
O48A S7 O32A 114.4(3) . . ?
O28 S7 C78 105.4(2) . . ?
O48A S7 C78 103.8(2) . . ?
O32A S7 C78 101.3(2) . . ?
C25 N11 C29 118.9(3) . . ?
C25 N11 Ag2 120.7(2) . . ?
C29 N11 Ag2 119.4(2) . . ?
C41 N13 C22 118.8(3) . . ?
C41 N13 Ag2 124.1(2) . . ?
C22 N13 Ag2 116.3(2) . . ?
Cl12 C91 Cl65 106.3(5) . . ?
Cl12 C91 Cl15 110.0(5) . . ?
Cl65 C91 Cl15 109.2(5) . . ?
Cl12 C91 H91 110.5 . . ?
Cl65 C91 H91 110.4 . . ?
Cl15 C91 H91 110.4 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.536
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.155


####################################################################### 
# 
# 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_kcd1089
_database_code_depnum_ccdc_archive 'CCDC 1403014'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
bis[(μ-chloro-carbonylrhodium(I))-μ-carbido-dichlorobistricyclohexylphosphinruthenium(VI)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81.47 H144.40 Cl8.53 O3.16 P4 Rh2 Ru2'
_chemical_formula_sum            'C81.47 H144.40 Cl8.53 O3.16 P4 Rh2 Ru2'
_chemical_formula_weight         2009.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.65(2)
_cell_length_b                   13.40(2)
_cell_length_c                   23.89(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.79(2)
_cell_angle_gamma                90.00
_cell_volume                     9832(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      38.0

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4214
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            194564
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         37.99
_reflns_number_total             26709
_reflns_number_gt                21299
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al.,  2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.0 (2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0608P)²+22.5978P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26709
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl51 Cl 0.25863(8) 0.36969(18) 0.06261(11) 0.0521(6) Uani 0.422(2) 1 d P A 1
Cl49 Cl 0.25429(9) 0.56659(16) 0.10854(12) 0.0538(6) Uani 0.422(2) 1 d P A 1
C48B C 0.2586(3) 0.4390(5) 0.1247(4) 0.0333(13) Uani 0.422(2) 1 d P A 1
H48B H 0.2865 0.4276 0.1566 0.040 Uiso 0.422(2) 1 calc PR A 1
Cl50 Cl 0.21686(8) 0.40077(17) 0.15060(12) 0.0476(5) Uani 0.422(2) 1 d P A 1
C53 C 0.2316(3) 0.4507(8) 0.0663(5) 0.078(3) Uani 0.578(2) 1 d P A 2
H53A H 0.2526 0.4931 0.0573 0.094 Uiso 0.578(2) 1 calc PR A 2
H53B H 0.2352 0.3832 0.0540 0.094 Uiso 0.578(2) 1 calc PR A 2
O66 O 0.1898(2) 0.4839(6) 0.0353(3) 0.084(2) Uani 0.578(2) 1 d P A 2
C67 C 0.1759(3) 0.4692(9) -0.0287(4) 0.077(3) Uani 0.578(2) 1 d P A 2
H67A H 0.1790 0.3992 -0.0370 0.092 Uiso 0.578(2) 1 calc PR A 2
H67B H 0.1947 0.5073 -0.0446 0.092 Uiso 0.578(2) 1 calc PR A 2
C68 C 0.1264(5) 0.5029(9) -0.0612(6) 0.123(6) Uani 0.578(2) 1 d P A 2
H68A H 0.1184 0.4910 -0.1032 0.184 Uiso 0.578(2) 1 calc PR A 2
H68B H 0.1235 0.5727 -0.0543 0.184 Uiso 0.578(2) 1 calc PR A 2
H68C H 0.1077 0.4652 -0.0456 0.184 Uiso 0.578(2) 1 calc PR A 2
C48A C 0.2396(6) 0.4523(15) 0.1315(6) 0.175(12) Uani 0.578(2) 1 d P A 2
H48A H 0.2686 0.4292 0.1524 0.262 Uiso 0.578(2) 1 calc PR A 2
H48C H 0.2190 0.4095 0.1404 0.262 Uiso 0.578(2) 1 calc PR A 2
H48D H 0.2364 0.5193 0.1438 0.262 Uiso 0.578(2) 1 calc PR A 2
Ru1 Ru 0.105760(5) 0.939223(12) 0.152087(7) 0.01556(4) Uani 1 1 d . . .
Rh2 Rh 0.051378(5) 0.877128(12) 0.253353(7) 0.01725(4) Uani 1 1 d . . .
Cl3 Cl 0.014858(16) 0.82604(5) 0.32068(2) 0.02436(10) Uani 1 1 d . . .
P4 P 0.135177(17) 0.77365(4) 0.14874(2) 0.01921(9) Uani 1 1 d . . .
Cl5 Cl 0.052549(18) 0.91021(4) 0.05868(2) 0.02497(10) Uani 1 1 d . . .
Cl6 Cl 0.172836(16) 0.98258(4) 0.22488(2) 0.02382(9) Uani 1 1 d . . .
P7 P 0.086192(17) 1.11450(4) 0.13558(2) 0.01905(9) Uani 1 1 d . . .
C8 C 0.07863(6) 0.91144(15) 0.19896(9) 0.0183(3) Uani 1 1 d . . .
C33 C 0.09389(6) 0.68078(16) 0.10936(10) 0.0204(3) Uani 1 1 d . . .
H33 H 0.0831 0.7031 0.0679 0.024 Uiso 1 1 calc R . .
C9 C 0.02722(7) 1.14100(16) 0.10819(10) 0.0214(3) Uani 1 1 d . . .
H9 H 0.0160 1.1139 0.0677 0.026 Uiso 1 1 calc R . .
C16 C 0.11575(7) 1.19123(17) 0.20129(10) 0.0236(4) Uani 1 1 d . . .
H16 H 0.1459 1.1677 0.2127 0.028 Uiso 1 1 calc R . .
C34 C 0.05370(7) 0.67977(18) 0.12890(12) 0.0258(4) Uani 1 1 d . . .
H34A H 0.0615 0.6531 0.1689 0.031 Uiso 1 1 calc R . .
H34B H 0.0431 0.7474 0.1292 0.031 Uiso 1 1 calc R . .
C27 C 0.16916(8) 0.72752(19) 0.22326(11) 0.0268(4) Uani 1 1 d . . .
H27 H 0.1853 0.7860 0.2441 0.032 Uiso 1 1 calc R . .
C38 C 0.11079(8) 0.57419(18) 0.10726(12) 0.0270(4) Uani 1 1 d . . .
H38A H 0.1355 0.5760 0.0935 0.032 Uiso 1 1 calc R . .
H38B H 0.1203 0.5454 0.1468 0.032 Uiso 1 1 calc R . .
C22 C 0.10620(7) 1.1656(2) 0.07760(10) 0.0260(4) Uani 1 1 d . . .
H22 H 0.1075 1.2383 0.0826 0.031 Uiso 1 1 calc R . .
C35 C 0.01783(8) 0.61547(19) 0.08608(13) 0.0293(5) Uani 1 1 d . . .
H35A H -0.0071 0.6134 0.0995 0.035 Uiso 1 1 calc R . .
H35B H 0.0085 0.6454 0.0468 0.035 Uiso 1 1 calc R . .
C39 C 0.17244(7) 0.7755(2) 0.10481(11) 0.0275(4) Uani 1 1 d . . .
H39 H 0.1845 0.7081 0.1068 0.033 Uiso 1 1 calc R . .
C15 C 0.01678(8) 1.25310(17) 0.10240(12) 0.0268(4) Uani 1 1 d . . .
H15A H 0.0269 1.2838 0.1415 0.032 Uiso 1 1 calc R . .
H15B H 0.0319 1.2845 0.0784 0.032 Uiso 1 1 calc R . .
C14 C -0.03208(8) 1.2696(2) 0.07370(13) 0.0295(5) Uani 1 1 d . . .
H14A H -0.0382 1.3406 0.0715 0.035 Uiso 1 1 calc R . .
H14B H -0.0417 1.2435 0.0335 0.035 Uiso 1 1 calc R . .
C36 C 0.03374(9) 0.50991(19) 0.08258(13) 0.0322(5) Uani 1 1 d . . .
H36A H 0.0110 0.4721 0.0535 0.039 Uiso 1 1 calc R . .
H36B H 0.0401 0.4776 0.1209 0.039 Uiso 1 1 calc R . .
C40 C 0.21108(8) 0.8467(3) 0.13059(14) 0.0346(6) Uani 1 1 d . . .
H40A H 0.2004 0.9145 0.1297 0.042 Uiso 1 1 calc R . .
H40B H 0.2266 0.8293 0.1718 0.042 Uiso 1 1 calc R . .
C13 C -0.05714(8) 1.2185(2) 0.10878(12) 0.0289(4) Uani 1 1 d . . .
H13A H -0.0881 1.2279 0.0887 0.035 Uiso 1 1 calc R . .
H13B H -0.0494 1.2484 0.1480 0.035 Uiso 1 1 calc R . .
C32 C 0.14152(10) 0.6930(2) 0.26061(12) 0.0351(6) Uani 1 1 d . . .
H32A H 0.1190 0.7419 0.2579 0.042 Uiso 1 1 calc R . .
H32B H 0.1275 0.6300 0.2453 0.042 Uiso 1 1 calc R . .
C21 C 0.10224(9) 1.1664(2) 0.25471(12) 0.0328(5) Uani 1 1 d . . .
H21A H 0.1007 1.0946 0.2586 0.039 Uiso 1 1 calc R . .
H21B H 0.0736 1.1939 0.2489 0.039 Uiso 1 1 calc R . .
C37 C 0.07451(9) 0.50967(19) 0.06506(13) 0.0315(5) Uani 1 1 d . . .
H37A H 0.0673 0.5348 0.0248 0.038 Uiso 1 1 calc R . .
H37B H 0.0849 0.4417 0.0657 0.038 Uiso 1 1 calc R . .
C10 C 0.00215(8) 1.0881(2) 0.14311(14) 0.0325(5) Uani 1 1 d . . .
H10A H 0.0121 1.1120 0.1838 0.039 Uiso 1 1 calc R . .
H10B H 0.0077 1.0169 0.1438 0.039 Uiso 1 1 calc R . .
C41 C 0.14933(9) 0.7991(4) 0.03918(13) 0.0458(9) Uani 1 1 d . . .
H41A H 0.1368 0.8656 0.0354 0.055 Uiso 1 1 calc R . .
H41B H 0.1258 0.7520 0.0225 0.055 Uiso 1 1 calc R . .
C28 C 0.20377(9) 0.6482(2) 0.22705(14) 0.0370(6) Uani 1 1 d . . .
H28A H 0.2216 0.6693 0.2040 0.044 Uiso 1 1 calc R . .
H28B H 0.1898 0.5858 0.2107 0.044 Uiso 1 1 calc R . .
C20 C 0.13523(11) 1.2101(3) 0.31150(13) 0.0403(7) Uani 1 1 d . . .
H20A H 0.1263 1.1945 0.3453 0.048 Uiso 1 1 calc R . .
H20B H 0.1636 1.1802 0.3183 0.048 Uiso 1 1 calc R . .
C30 C 0.20693(13) 0.6049(3) 0.33151(15) 0.0499(9) Uani 1 1 d . . .
H30A H 0.2262 0.6022 0.3726 0.060 Uiso 1 1 calc R . .
H30B H 0.1944 0.5390 0.3205 0.060 Uiso 1 1 calc R . .
C12 C -0.04674(8) 1.1073(2) 0.11483(14) 0.0327(5) Uani 1 1 d . . .
H12A H -0.0572 1.0765 0.0758 0.039 Uiso 1 1 calc R . .
H12B H -0.0618 1.0765 0.1391 0.039 Uiso 1 1 calc R . .
C23 C 0.07831(10) 1.1452(4) 0.01334(13) 0.0496(10) Uani 1 1 d . . .
H23A H 0.0490 1.1695 0.0062 0.060 Uiso 1 1 calc R . .
H23B H 0.0768 1.0739 0.0060 0.060 Uiso 1 1 calc R . .
C29 C 0.23251(11) 0.6331(3) 0.29239(17) 0.0502(9) Uani 1 1 d . . .
H29A H 0.2537 0.5812 0.2945 0.060 Uiso 1 1 calc R . .
H29B H 0.2483 0.6944 0.3072 0.060 Uiso 1 1 calc R . .
C19 C 0.13843(11) 1.3229(3) 0.30605(17) 0.0482(9) Uani 1 1 d . . .
H19A H 0.1107 1.3533 0.3025 0.058 Uiso 1 1 calc R . .
H19B H 0.1602 1.3491 0.3416 0.058 Uiso 1 1 calc R . .
C24 C 0.15295(9) 1.1303(3) 0.08815(13) 0.0450(9) Uani 1 1 d . . .
H24A H 0.1710 1.1464 0.1286 0.054 Uiso 1 1 calc R . .
H24B H 0.1531 1.0584 0.0835 0.054 Uiso 1 1 calc R . .
C43 C 0.21965(12) 0.8636(4) 0.03109(19) 0.0563(10) Uani 1 1 d . . .
H43A H 0.2400 0.8561 0.0098 0.068 Uiso 1 1 calc R . .
H43B H 0.2094 0.9321 0.0265 0.068 Uiso 1 1 calc R . .
C26 C 0.17161(11) 1.1787(5) 0.04529(15) 0.0676(15) Uani 1 1 d . . .
H26A H 0.1749 1.2497 0.0536 0.081 Uiso 1 1 calc R . .
H26B H 0.2003 1.1513 0.0516 0.081 Uiso 1 1 calc R . .
C17 C 0.11921(12) 1.3043(2) 0.19481(15) 0.0463(9) Uani 1 1 d . . .
H17A H 0.1296 1.3187 0.1621 0.056 Uiso 1 1 calc R . .
H17B H 0.0907 1.3345 0.1859 0.056 Uiso 1 1 calc R . .
C18 C 0.15058(13) 1.3489(3) 0.25230(17) 0.0526(10) Uani 1 1 d . . .
H18A H 0.1798 1.3247 0.2582 0.063 Uiso 1 1 calc R . .
H18B H 0.1509 1.4210 0.2484 0.063 Uiso 1 1 calc R . .
C25 C 0.09778(11) 1.1974(4) -0.02917(14) 0.0542(11) Uani 1 1 d . . .
H25A H 0.0800 1.1827 -0.0699 0.065 Uiso 1 1 calc R . .
H25B H 0.0974 1.2690 -0.0235 0.065 Uiso 1 1 calc R . .
C44 C 0.18118(12) 0.7936(4) 0.00442(16) 0.0622(13) Uani 1 1 d . . .
H44A H 0.1917 0.7256 0.0053 0.075 Uiso 1 1 calc R . .
H44B H 0.1661 0.8117 -0.0368 0.075 Uiso 1 1 calc R . .
C42 C 0.24228(9) 0.8417(3) 0.09550(17) 0.0447(8) Uani 1 1 d . . .
H42A H 0.2656 0.8896 0.1118 0.054 Uiso 1 1 calc R . .
H42B H 0.2551 0.7756 0.0997 0.054 Uiso 1 1 calc R . .
C31 C 0.17061(14) 0.6803(3) 0.32566(14) 0.0496(9) Uani 1 1 d . . .
H31A H 0.1833 0.7442 0.3414 0.059 Uiso 1 1 calc R . .
H31B H 0.1531 0.6578 0.3489 0.059 Uiso 1 1 calc R . .
C45 C 0.10143(7) 0.9154(2) 0.31254(10) 0.0249(4) Uani 1 1 d . . .
O46 O 0.13264(7) 0.93849(19) 0.34918(9) 0.0381(5) Uani 1 1 d . . .
C52 C 0.14385(13) 1.1637(4) -0.01863(14) 0.0556(10) Uani 1 1 d . . .
H52A H 0.1439 1.0936 -0.0289 0.067 Uiso 1 1 calc R . .
H52B H 0.1559 1.2014 -0.0440 0.067 Uiso 1 1 calc R . .


_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
Cl51 C48B 1.751(8) . ?
Cl49 C48B 1.747(8) . ?
C48B Cl50 1.754(8) . ?
C48B H48B 0.9800 . ?
C53 O66 1.387(11) . ?
C53 C48A 1.490(18) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
O66 C67 1.453(11) . ?
C67 C68 1.603(17) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C48A H48A 0.9600 . ?
C48A H48C 0.9600 . ?
C48A H48D 0.9600 . ?
Ru1 C8 1.688(2) . ?
Ru1 Cl5 2.3503(16) . ?
Ru1 Cl6 2.3619(13) . ?
Ru1 P4 2.429(3) . ?
Ru1 P7 2.430(3) . ?
Rh2 C45 1.835(3) . ?
Rh2 C8 1.864(2) . ?
Rh2 Cl3 2.3839(13) 2 ?
Rh2 Cl3 2.4035(14) . ?
Cl3 Rh2 2.3839(14) 2 ?
P4 C33 1.842(3) . ?
P4 C39 1.857(3) . ?
P4 C27 1.856(3) . ?
P7 C9 1.846(2) . ?
P7 C16 1.851(3) . ?
P7 C22 1.851(3) . ?
C33 C34 1.534(3) . ?
C33 C38 1.538(4) . ?
C33 H33 0.9800 . ?
C9 C10 1.527(3) . ?
C9 C15 1.536(4) . ?
C9 H9 0.9800 . ?
C16 C21 1.521(4) . ?
C16 C17 1.531(4) . ?
C16 H16 0.9800 . ?
C34 C35 1.533(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C27 C28 1.531(4) . ?
C27 C32 1.540(4) . ?
C27 H27 0.9800 . ?
C38 C37 1.536(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C22 C23 1.521(4) . ?
C22 C24 1.535(4) . ?
C22 H22 0.9800 . ?
C35 C36 1.518(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C39 C41 1.526(4) . ?
C39 C40 1.535(4) . ?
C39 H39 0.9800 . ?
C15 C14 1.524(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 C13 1.518(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C36 C37 1.524(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C40 C42 1.524(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C13 C12 1.525(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C32 C31 1.532(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C21 C20 1.534(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C10 C12 1.529(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C41 C44 1.537(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C28 C29 1.538(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C20 C19 1.523(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C30 C29 1.498(6) . ?
C30 C31 1.528(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C23 C25 1.537(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C19 C18 1.508(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C24 C26 1.504(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C43 C42 1.493(6) . ?
C43 C44 1.524(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C26 C52 1.502(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C17 C18 1.530(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C25 C52 1.508(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C45 O46 1.138(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?

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
Cl49 C48B Cl51 110.7(4) . . ?
Cl49 C48B Cl50 110.4(4) . . ?
Cl51 C48B Cl50 111.6(4) . . ?
Cl49 C48B H48B 108.0 . . ?
Cl51 C48B H48B 108.0 . . ?
Cl50 C48B H48B 108.0 . . ?
O66 C53 C48A 110.3(10) . . ?
O66 C53 H53A 109.6 . . ?
C48A C53 H53A 109.6 . . ?
O66 C53 H53B 109.6 . . ?
C48A C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 O66 C67 114.7(8) . . ?
O66 C67 C68 112.0(9) . . ?
O66 C67 H67A 109.2 . . ?
C68 C67 H67A 109.2 . . ?
O66 C67 H67B 109.2 . . ?
C68 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C53 C48A H48A 109.5 . . ?
C53 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
C53 C48A H48D 109.5 . . ?
H48A C48A H48D 109.5 . . ?
H48C C48A H48D 109.5 . . ?
C8 Ru1 Cl5 102.03(9) . . ?
C8 Ru1 Cl6 97.45(9) . . ?
Cl5 Ru1 Cl6 160.52(2) . . ?
C8 Ru1 P4 97.04(8) . . ?
Cl5 Ru1 P4 89.49(4) . . ?
Cl6 Ru1 P4 88.30(5) . . ?
C8 Ru1 P7 98.78(8) . . ?
Cl5 Ru1 P7 86.36(4) . . ?
Cl6 Ru1 P7 90.53(5) . . ?
P4 Ru1 P7 164.16(3) . . ?
C45 Rh2 C8 87.57(11) . . ?
C45 Rh2 Cl3 177.80(7) . 2 ?
C8 Rh2 Cl3 94.63(8) . 2 ?
C45 Rh2 Cl3 94.47(10) . . ?
C8 Rh2 Cl3 177.29(7) . . ?
Cl3 Rh2 Cl3 83.33(6) 2 . ?
Rh2 Cl3 Rh2 87.28(6) 2 . ?
C33 P4 C39 103.08(11) . . ?
C33 P4 C27 111.20(13) . . ?
C39 P4 C27 104.68(13) . . ?
C33 P4 Ru1 113.86(10) . . ?
C39 P4 Ru1 110.41(10) . . ?
C27 P4 Ru1 112.77(9) . . ?
C9 P7 C16 112.06(11) . . ?
C9 P7 C22 104.69(11) . . ?
C16 P7 C22 102.41(13) . . ?
C9 P7 Ru1 115.38(7) . . ?
C16 P7 Ru1 111.46(10) . . ?
C22 P7 Ru1 109.79(10) . . ?
Ru1 C8 Rh2 176.88(13) . . ?
C34 C33 C38 110.8(2) . . ?
C34 C33 P4 113.82(16) . . ?
C38 C33 P4 115.80(16) . . ?
C34 C33 H33 105.1 . . ?
C38 C33 H33 105.1 . . ?
P4 C33 H33 105.1 . . ?
C10 C9 C15 111.1(2) . . ?
C10 C9 P7 113.88(16) . . ?
C15 C9 P7 113.14(15) . . ?
C10 C9 H9 106.0 . . ?
C15 C9 H9 106.0 . . ?
P7 C9 H9 106.0 . . ?
C21 C16 C17 110.7(2) . . ?
C21 C16 P7 111.99(17) . . ?
C17 C16 P7 119.92(19) . . ?
C21 C16 H16 104.2 . . ?
C17 C16 H16 104.2 . . ?
P7 C16 H16 104.2 . . ?
C35 C34 C33 109.9(2) . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C28 C27 C32 108.8(2) . . ?
C28 C27 P4 118.51(19) . . ?
C32 C27 P4 112.26(17) . . ?
C28 C27 H27 105.4 . . ?
C32 C27 H27 105.4 . . ?
P4 C27 H27 105.4 . . ?
C37 C38 C33 109.8(2) . . ?
C37 C38 H38A 109.7 . . ?
C33 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C33 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C23 C22 C24 109.4(3) . . ?
C23 C22 P7 116.54(19) . . ?
C24 C22 P7 110.28(18) . . ?
C23 C22 H22 106.7 . . ?
C24 C22 H22 106.7 . . ?
P7 C22 H22 106.7 . . ?
C36 C35 C34 111.2(2) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C41 C39 C40 109.7(3) . . ?
C41 C39 P4 113.15(17) . . ?
C40 C39 P4 112.83(18) . . ?
C41 C39 H39 106.9 . . ?
C40 C39 H39 106.9 . . ?
P4 C39 H39 106.9 . . ?
C14 C15 C9 110.42(19) . . ?
C14 C15 H15A 109.6 . . ?
C9 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C9 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C13 C14 C15 111.3(2) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C35 C36 C37 111.3(2) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C42 C40 C39 111.3(2) . . ?
C42 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C42 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C14 C13 C12 110.4(2) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C31 C32 C27 109.7(3) . . ?
C31 C32 H32A 109.7 . . ?
C27 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C27 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C16 C21 C20 110.0(2) . . ?
C16 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C16 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C36 C37 C38 111.7(2) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C9 C10 C12 110.7(2) . . ?
C9 C10 H10A 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C12 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C39 C41 C44 110.8(3) . . ?
C39 C41 H41A 109.5 . . ?
C44 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C44 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C27 C28 C29 109.6(3) . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C19 C20 C21 110.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C29 C30 C31 110.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C13 C12 C10 111.8(2) . . ?
C13 C12 H12A 109.3 . . ?
C10 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C10 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C22 C23 C25 110.2(3) . . ?
C22 C23 H23A 109.6 . . ?
C25 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C25 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C30 C29 C28 112.9(3) . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C18 C19 C20 110.3(3) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C26 C24 C22 111.4(3) . . ?
C26 C24 H24A 109.3 . . ?
C22 C24 H24A 109.3 . . ?
C26 C24 H24B 109.3 . . ?
C22 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C42 C43 C44 111.1(4) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C52 C26 C24 113.0(3) . . ?
C52 C26 H26A 109.0 . . ?
C24 C26 H26A 109.0 . . ?
C52 C26 H26B 109.0 . . ?
C24 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C18 C17 C16 110.2(3) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 112.7(3) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C52 C25 C23 111.5(3) . . ?
C52 C25 H25A 109.3 . . ?
C23 C25 H25A 109.3 . . ?
C52 C25 H25B 109.3 . . ?
C23 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C43 C44 C41 110.9(3) . . ?
C43 C44 H44A 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 108.0 . . ?
C43 C42 C40 111.6(3) . . ?
C43 C42 H42A 109.3 . . ?
C40 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C40 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C30 C31 C32 111.2(3) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O46 C45 Rh2 179.5(3) . . ?
C26 C52 C25 110.7(3) . . ?
C26 C52 H52A 109.5 . . ?
C25 C52 H52A 109.5 . . ?
C26 C52 H52B 109.5 . . ?
C25 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        37.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.068
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.251



####################################################################### 
# 
# 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_kcd1100
_database_code_depnum_ccdc_archive 'CCDC 1403015'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
mu-carbido-[(2,2':6',2''-terpyridine)silver(I)-dichlorobis(tricyclohexylphosphine)ruthenium(VI)]triflate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C52 H77 Ag Cl2 N3 P2 Ru, C F3 O3 S, 2(C H Cl3)'
_chemical_formula_sum            'C55 H79 Ag Cl8 F3 N3 O3 P2 Ru S'
_chemical_formula_weight         1473.77

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2480(9)
_cell_length_b                   15.8140(18)
_cell_length_c                   16.6070(18)
_cell_angle_alpha                70.503(9)
_cell_angle_beta                 74.933(5)
_cell_angle_gamma                68.534(9)
_cell_volume                     3241.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    32982
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      37.0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            152499
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         37.05
_reflns_number_total             32982
_reflns_number_gt                24173
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al.,  2003)'
_computing_structure_solution    'SIR92 (Altomare, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.0 (2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0574P)²+8.4543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         32982
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.165523(14) 0.171655(13) 0.146650(11) 0.01421(4) Uani 1 1 d . . .
Ag2 Ag 0.143097(17) -0.070885(14) 0.233805(13) 0.02431(5) Uani 1 1 d . . .
Cl3 Cl -0.00714(4) 0.26655(4) 0.14995(4) 0.01938(10) Uani 1 1 d . . .
P4 P 0.16278(5) 0.19266(5) 0.28548(4) 0.01723(10) Uani 1 1 d . . .
P5 P 0.17563(5) 0.19005(4) -0.00641(4) 0.01537(10) Uani 1 1 d . . .
Cl6 Cl 0.34447(4) 0.13630(5) 0.12242(4) 0.02347(11) Uani 1 1 d . . .
Cl7 Cl 0.48038(11) 0.33352(13) 1.04972(11) 0.0807(5) Uani 1 1 d . . .
Cl8 Cl 0.61280(10) 0.35766(11) 0.88557(9) 0.0656(3) Uani 1 1 d . . .
S9 S 0.26278(13) 0.37119(10) 0.51794(10) 0.0728(5) Uani 1 1 d . . .
Cl10 Cl 0.66689(13) 0.37418(17) 1.03572(12) 0.0932(6) Uani 1 1 d . . .
Cl11 Cl 0.53199(13) 0.24403(11) 0.31589(14) 0.0861(5) Uani 1 1 d . . .
Cl12 Cl 0.54301(15) 0.43314(12) 0.26653(11) 0.0867(5) Uani 1 1 d . . .
C13 C 0.0169(2) 0.11086(18) 0.01939(17) 0.0208(4) Uani 1 1 d . . .
H13A H 0.0290 0.0898 0.0788 0.025 Uiso 1 1 d R . .
H13B H 0.0558 0.0601 -0.0078 0.025 Uiso 1 1 d R . .
C14 C 0.28355(19) 0.09865(19) -0.04800(16) 0.0203(4) Uani 1 1 d . . .
H14 H 0.3455 0.1080 -0.0421 0.024 Uiso 1 1 d R . .
C15 C 0.2699(2) 0.10507(19) 0.34048(16) 0.0218(4) Uani 1 1 d . . .
H15 H 0.3318 0.1147 0.3012 0.026 Uiso 1 1 d R . .
C16 C 0.05224(18) 0.19782(17) -0.02893(14) 0.0168(4) Uani 1 1 d . . .
H16 H 0.0025 0.2477 -0.0035 0.020 Uiso 1 1 d R . .
C17 C -0.1055(2) 0.2580(2) 0.46385(18) 0.0279(5) Uani 1 1 d . . .
H17A H -0.1445 0.3016 0.4186 0.034 Uiso 1 1 d R . .
H17B H -0.1243 0.2862 0.5117 0.034 Uiso 1 1 d R . .
Cl18 Cl 0.6340(2) 0.29545(17) 0.4113(2) 0.1348(11) Uani 1 1 d . . .
C19 C 0.03721(19) 0.19728(18) 0.35373(15) 0.0194(4) Uani 1 1 d . . .
H19 H -0.0121 0.2389 0.3147 0.023 Uiso 1 1 d R . .
N20 N -0.0428(2) -0.0411(3) 0.26552(19) 0.0395(7) Uani 1 1 d . . .
C21 C 0.1099(2) 0.3880(2) -0.0517(2) 0.0279(5) Uani 1 1 d . . .
H21A H 0.0450 0.3843 -0.0562 0.033 Uiso 1 1 d R . .
H21B H 0.1077 0.3867 0.0075 0.033 Uiso 1 1 d R . .
C22 C 0.2876(2) -0.0017(2) 0.0062(2) 0.0279(5) Uani 1 1 d . . .
H22A H 0.2276 -0.0149 0.0029 0.033 Uiso 1 1 d R . .
H22B H 0.2869 -0.0070 0.0662 0.033 Uiso 1 1 d R . .
C23 C 0.2918(3) 0.4089(2) 0.2328(2) 0.0326(6) Uani 1 1 d . . .
H23A H 0.2864 0.4080 0.2925 0.039 Uiso 1 1 d R . .
H23B H 0.3581 0.4151 0.2027 0.039 Uiso 1 1 d R . .
N24 N 0.1031(2) -0.2075(2) 0.31148(15) 0.0320(6) Uani 1 1 d . . .
C25 C 0.0041(3) -0.2066(3) 0.33210(19) 0.0440(10) Uani 1 1 d . . .
C26 C -0.0967(2) 0.1346(2) 0.01764(17) 0.0232(4) Uani 1 1 d . . .
H26A H -0.1358 0.1828 0.0478 0.028 Uiso 1 1 d R . .
H26B H -0.1182 0.0789 0.0475 0.028 Uiso 1 1 d R . .
C27 C 0.2923(2) 0.1079(2) -0.14447(19) 0.0306(6) Uani 1 1 d . . .
H27A H 0.2946 0.1707 -0.1778 0.037 Uiso 1 1 d R . .
H27B H 0.2329 0.0989 -0.1546 0.037 Uiso 1 1 d R . .
C28 C 0.1029(3) 0.4834(2) 0.2330(3) 0.0374(7) Uani 1 1 d . . .
H28A H 0.0522 0.5357 0.2022 0.045 Uiso 1 1 d R . .
H28B H 0.0889 0.4864 0.2925 0.045 Uiso 1 1 d R . .
N29 N 0.2966(2) -0.19864(19) 0.25010(18) 0.0330(5) Uani 1 1 d . . .
C30 C -0.1001(2) 0.1185(2) 0.42098(18) 0.0255(5) Uani 1 1 d . . .
H30A H -0.1404 0.1575 0.3753 0.031 Uiso 1 1 d R . .
H30B H -0.1130 0.0581 0.4420 0.031 Uiso 1 1 d R . .
C31 C 0.1252(3) 0.4803(2) -0.1123(2) 0.0345(7) Uani 1 1 d . . .
H31A H 0.0705 0.5329 -0.0958 0.041 Uiso 1 1 d R . .
H31B H 0.1220 0.4835 -0.1709 0.041 Uiso 1 1 d R . .
C32 C -0.1180(2) 0.1696(2) -0.07527(18) 0.0253(5) Uani 1 1 d . . .
H32A H -0.0845 0.1193 -0.1038 0.030 Uiso 1 1 d R . .
H32B H -0.1909 0.1879 -0.0751 0.030 Uiso 1 1 d R . .
C33 C 0.0081(2) 0.2417(2) 0.42970(18) 0.0281(5) Uani 1 1 d . . .
H33A H 0.0477 0.2005 0.4753 0.034 Uiso 1 1 d R . .
H33B H 0.0227 0.3013 0.4102 0.034 Uiso 1 1 d R . .
C34 C 0.03455(19) 0.2302(2) -0.12391(15) 0.0212(4) Uani 1 1 d . . .
H34A H 0.0566 0.2854 -0.1547 0.025 Uiso 1 1 d R . .
H34B H 0.0738 0.1805 -0.1523 0.025 Uiso 1 1 d R . .
C35 C 0.3141(3) 0.4040(3) -0.1322(3) 0.0407(8) Uani 1 1 d . . .
H35A H 0.3153 0.4049 -0.1912 0.049 Uiso 1 1 d R . .
H35B H 0.3790 0.4086 -0.1289 0.049 Uiso 1 1 d R . .
C36 C -0.0755(3) -0.1139(3) 0.3125(2) 0.0405(9) Uani 1 1 d . . .
C37 C 0.0134(2) 0.10375(19) 0.38429(17) 0.0228(4) Uani 1 1 d . . .
H37A H 0.0541 0.0605 0.4286 0.027 Uiso 1 1 d R . .
H37B H 0.0316 0.0759 0.3362 0.027 Uiso 1 1 d R . .
C38 C -0.0794(2) 0.2539(2) -0.12490(17) 0.0230(5) Uani 1 1 d . . .
H38A H -0.1175 0.3059 -0.0992 0.028 Uiso 1 1 d R . .
H38B H -0.0913 0.2739 -0.1843 0.028 Uiso 1 1 d R . .
C39 C 0.2787(2) 0.0025(2) 0.35278(19) 0.0260(5) Uani 1 1 d . . .
H39A H 0.2781 -0.0062 0.2978 0.031 Uiso 1 1 d R . .
H39B H 0.2205 -0.0125 0.3930 0.031 Uiso 1 1 d R . .
C40 C 0.2836(2) 0.3164(2) 0.2299(2) 0.0291(5) Uani 1 1 d . . .
H40A H 0.3361 0.2639 0.2585 0.035 Uiso 1 1 d R . .
H40B H 0.2942 0.3149 0.1702 0.035 Uiso 1 1 d R . .
C41 C 0.2085(3) 0.4931(2) 0.1919(2) 0.0354(7) Uani 1 1 d . . .
H41A H 0.2190 0.4986 0.1305 0.042 Uiso 1 1 d R . .
H41B H 0.2128 0.5501 0.1985 0.042 Uiso 1 1 d R . .
C42 C 0.3002(2) 0.3105(2) -0.0715(2) 0.0347(7) Uani 1 1 d . . .
H42A H 0.3034 0.3076 -0.0130 0.042 Uiso 1 1 d R . .
H42B H 0.3550 0.2580 -0.0882 0.042 Uiso 1 1 d R . .
C43 C 0.3774(2) -0.0641(2) 0.3869(2) 0.0314(6) Uani 1 1 d . . .
H43A H 0.3790 -0.1287 0.3979 0.038 Uiso 1 1 d R . .
H43B H 0.4356 -0.0543 0.3433 0.038 Uiso 1 1 d R . .
C44 C 0.19657(19) 0.30283(18) -0.07445(16) 0.0200(4) Uani 1 1 d . . .
H44 H 0.1963 0.3062 -0.1344 0.024 Uiso 1 1 d R . .
C45 C 0.1779(2) 0.30709(18) 0.27502(16) 0.0211(4) Uani 1 1 d . . .
H45 H 0.1693 0.3122 0.3339 0.025 Uiso 1 1 d R . .
C46 C 0.0945(2) 0.3906(2) 0.2303(2) 0.0280(5) Uani 1 1 d . . .
H46A H 0.1019 0.3899 0.1708 0.034 Uiso 1 1 d R . .
H46B H 0.0277 0.3852 0.2595 0.034 Uiso 1 1 d R . .
C47 C 0.3862(3) -0.0485(3) 0.4698(2) 0.0350(7) Uani 1 1 d . . .
H47A H 0.4517 -0.0884 0.4873 0.042 Uiso 1 1 d R . .
H47B H 0.3331 -0.0659 0.5156 0.042 Uiso 1 1 d R . .
C48 C 0.3762(3) 0.0540(3) 0.4573(2) 0.0353(7) Uani 1 1 d . . .
H48A H 0.3785 0.0629 0.5117 0.042 Uiso 1 1 d R . .
H48B H 0.4331 0.0698 0.4156 0.042 Uiso 1 1 d R . .
C49 C -0.1324(2) 0.1662(2) 0.49432(17) 0.0276(5) Uani 1 1 d . . .
H49A H -0.0981 0.1242 0.5429 0.033 Uiso 1 1 d R . .
H49B H -0.2054 0.1792 0.5134 0.033 Uiso 1 1 d R . .
C50 C 0.1577(4) -0.3747(3) 0.3627(2) 0.0484(11) Uani 1 1 d . . .
H50 H 0.2100 -0.4316 0.3716 0.058 Uiso 1 1 d R . .
C51 C 0.2279(3) 0.4883(2) -0.1098(3) 0.0398(8) Uani 1 1 d . . .
H51A H 0.2294 0.4903 -0.0524 0.048 Uiso 1 1 d R . .
H51B H 0.2367 0.5462 -0.1507 0.048 Uiso 1 1 d R . .
C52 C 0.3918(2) -0.0640(3) -0.1214(2) 0.0357(7) Uani 1 1 d . . .
H52A H 0.4548 -0.1086 -0.1406 0.043 Uiso 1 1 d R . .
H52B H 0.3352 -0.0782 -0.1305 0.043 Uiso 1 1 d R . .
C53 C 0.2762(3) 0.1198(2) 0.42549(19) 0.0304(6) Uani 1 1 d . . .
H53A H 0.2721 0.1848 0.4166 0.037 Uiso 1 1 d R . .
H53B H 0.2192 0.1069 0.4689 0.037 Uiso 1 1 d R . .
C54 C 0.2833(3) -0.2798(2) 0.3049(2) 0.0383(8) Uani 1 1 d . . .
C55 C 0.1782(3) -0.2877(2) 0.32584(18) 0.0366(8) Uani 1 1 d . . .
F56 F 0.1673(3) 0.3756(3) 0.6756(2) 0.0958(14) Uani 1 1 d . . .
C57 C 0.3838(2) -0.0742(2) -0.0257(2) 0.0325(6) Uani 1 1 d . . .
H57A H 0.4438 -0.0659 -0.0160 0.039 Uiso 1 1 d R . .
H57B H 0.3817 -0.1371 0.0072 0.039 Uiso 1 1 d R . .
C58 C -0.1821(4) -0.1003(4) 0.3398(3) 0.0532(12) Uani 1 1 d . . .
H58 H -0.2057 -0.1513 0.3717 0.064 Uiso 1 1 d R . .
C59 C -0.2485(3) -0.0111(4) 0.3179(3) 0.0569(12) Uani 1 1 d . . .
H59 H -0.3181 -0.0023 0.3363 0.068 Uiso 1 1 d R . .
C60 C 0.0553(5) -0.3713(4) 0.3856(2) 0.0585(14) Uani 1 1 d . . .
H60 H 0.0394 -0.4274 0.4116 0.070 Uiso 1 1 d R . .
C61 C 0.3899(2) 0.0350(3) -0.1740(2) 0.0357(7) Uani 1 1 d . . .
H61A H 0.3938 0.0404 -0.2346 0.043 Uiso 1 1 d R . .
H61B H 0.4492 0.0474 -0.1679 0.043 Uiso 1 1 d R . .
C62 C -0.0214(4) -0.2890(3) 0.3714(2) 0.0511(11) Uani 1 1 d . . .
H62 H -0.0893 -0.2881 0.3875 0.061 Uiso 1 1 d R . .
C63 C -0.2149(3) 0.0647(4) 0.2704(3) 0.0518(11) Uani 1 1 d . . .
H63 H -0.2600 0.1253 0.2555 0.062 Uiso 1 1 d R . .
O64 O 0.3298(3) 0.4211(3) 0.4595(3) 0.0829(14) Uani 1 1 d . . .
C65 C 0.4714(4) -0.2571(4) 0.2666(4) 0.0619(13) Uani 1 1 d . . .
H65 H 0.5355 -0.2486 0.2525 0.074 Uiso 1 1 d R . .
C66 C -0.1105(3) 0.0465(3) 0.2455(3) 0.0446(9) Uani 1 1 d . . .
H66 H -0.0848 0.0962 0.2136 0.054 Uiso 1 1 d R . .
C67 C 0.3887(3) -0.1877(3) 0.2315(3) 0.0437(8) Uani 1 1 d . . .
H67 H 0.3979 -0.1315 0.1942 0.052 Uiso 1 1 d R . .
C68 C 0.5348(3) 0.3367(3) 0.3539(3) 0.0578(12) Uani 1 1 d . . .
H68 H 0.4708 0.3554 0.3927 0.069 Uiso 1 1 d R . .
C69 C 0.3631(4) -0.3518(3) 0.3423(3) 0.0625(14) Uani 1 1 d . . .
H69 H 0.3524 -0.4068 0.3810 0.075 Uiso 1 1 d R . .
O71 O 0.1683(5) 0.3959(6) 0.4912(3) 0.139(3) Uani 1 1 d . . .
C72 C 0.2275(5) 0.4172(4) 0.6117(3) 0.0646(14) Uani 1 1 d . . .
C75 C 0.4565(4) -0.3402(4) 0.3227(4) 0.0765(18) Uani 1 1 d . . .
H75 H 0.5110 -0.3880 0.3469 0.092 Uiso 1 1 d R . .
F77 F 0.3024(6) 0.4075(7) 0.6449(4) 0.199(4) Uani 1 1 d . . .
F78 F 0.1770(7) 0.5056(4) 0.5896(4) 0.181(3) Uani 1 1 d . . .
C81 C 0.5803(9) 0.3658(12) 0.9874(7) 0.226(9) Uani 1 1 d . . .
H81 H 0.5435 0.4334 0.9726 0.272 Uiso 1 1 d R . .
C83 C 0.15307(19) 0.06557(18) 0.18364(15) 0.0199(4) Uani 1 1 d . . .
O82 O 0.2996(7) 0.2756(4) 0.5500(6) 0.184(4) Uani 1 1 d . . .


_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 C83 1.642(3) . ?
Ru1 Cl6 2.3556(6) . ?
Ru1 Cl3 2.3643(6) . ?
Ru1 P4 2.4253(7) . ?
Ru1 P5 2.4318(7) . ?
Ag2 C83 2.082(3) . ?
Ag2 N24 2.305(3) . ?
Ag2 N29 2.377(3) . ?
Ag2 N20 2.458(3) . ?
P4 C19 1.843(3) . ?
P4 C45 1.846(3) . ?
P4 C15 1.848(3) . ?
P5 C16 1.844(2) . ?
P5 C44 1.848(3) . ?
P5 C14 1.849(3) . ?
Cl7 C81 1.664(7) . ?
Cl8 C81 1.669(8) . ?
S9 O82 1.367(6) . ?
S9 O71 1.405(6) . ?
S9 O64 1.426(3) . ?
S9 C72 1.813(6) . ?
Cl10 C81 1.700(10) . ?
Cl11 C68 1.794(6) . ?
Cl12 C68 1.735(5) . ?
C13 C26 1.528(4) . ?
C13 C16 1.532(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C22 1.529(4) . ?
C14 C27 1.535(4) . ?
C14 H14 0.9800 . ?
C15 C39 1.527(4) . ?
C15 C53 1.535(4) . ?
C15 H15 0.9801 . ?
C16 C34 1.545(3) . ?
C16 H16 0.9800 . ?
C17 C33 1.524(4) . ?
C17 C49 1.525(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9699 . ?
Cl18 C68 1.715(5) . ?
C19 C37 1.529(4) . ?
C19 C33 1.538(3) . ?
C19 H19 0.9800 . ?
N20 C36 1.325(5) . ?
N20 C66 1.356(6) . ?
C21 C31 1.527(4) . ?
C21 C44 1.536(4) . ?
C21 H21A 0.9701 . ?
C21 H21B 0.9701 . ?
C22 C57 1.533(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C41 1.517(5) . ?
C23 C40 1.528(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N24 C55 1.322(5) . ?
N24 C25 1.358(5) . ?
C25 C62 1.383(5) . ?
C25 C36 1.483(7) . ?
C26 C32 1.526(4) . ?
C26 H26A 0.9701 . ?
C26 H26B 0.9700 . ?
C27 C61 1.534(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C41 1.522(5) . ?
C28 C46 1.531(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
N29 C67 1.329(5) . ?
N29 C54 1.350(4) . ?
C30 C49 1.526(4) . ?
C30 C37 1.532(4) . ?
C30 H30A 0.9699 . ?
C30 H30B 0.9700 . ?
C31 C51 1.525(5) . ?
C31 H31A 0.9699 . ?
C31 H31B 0.9700 . ?
C32 C38 1.526(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9699 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9701 . ?
C34 C38 1.530(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9699 . ?
C35 C51 1.523(6) . ?
C35 C42 1.535(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C58 1.423(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9699 . ?
C39 C43 1.530(4) . ?
C39 H39A 0.9699 . ?
C39 H39B 0.9700 . ?
C40 C45 1.533(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9701 . ?
C41 H41B 0.9700 . ?
C42 C44 1.540(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C47 1.521(5) . ?
C43 H43A 0.9699 . ?
C43 H43B 0.9701 . ?
C44 H44 0.9801 . ?
C45 C46 1.537(4) . ?
C45 H45 0.9799 . ?
C46 H46A 0.9699 . ?
C46 H46B 0.9701 . ?
C47 C48 1.519(5) . ?
C47 H47A 0.9699 . ?
C47 H47B 0.9700 . ?
C48 C53 1.526(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9701 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C60 1.395(7) . ?
C50 C55 1.410(5) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9701 . ?
C51 H51B 0.9699 . ?
C52 C61 1.511(6) . ?
C52 C57 1.522(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9699 . ?
C53 H53B 0.9700 . ?
C54 C69 1.386(6) . ?
C54 C55 1.489(6) . ?
F56 C72 1.330(6) . ?
C57 H57A 0.9701 . ?
C57 H57B 0.9699 . ?
C58 C59 1.370(8) . ?
C58 H58 0.9300 . ?
C59 C63 1.371(8) . ?
C59 H59 0.9300 . ?
C60 C62 1.353(8) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9699 . ?
C61 H61B 0.9700 . ?
C62 H62 0.9300 . ?
C63 C66 1.384(5) . ?
C63 H63 0.9300 . ?
C65 C67 1.384(6) . ?
C65 C75 1.387(8) . ?
C65 H65 0.9301 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68 0.9800 . ?
C69 C75 1.350(8) . ?
C69 H69 0.9300 . ?
C72 F77 1.263(7) . ?
C72 F78 1.291(8) . ?
C75 H75 0.9300 . ?
C81 H81 0.9800 . ?

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
C83 Ru1 Cl6 101.25(9) . . ?
C83 Ru1 Cl3 101.18(9) . . ?
Cl6 Ru1 Cl3 157.57(3) . . ?
C83 Ru1 P4 96.74(9) . . ?
Cl6 Ru1 P4 88.37(2) . . ?
Cl3 Ru1 P4 89.14(2) . . ?
C83 Ru1 P5 98.05(9) . . ?
Cl6 Ru1 P5 87.95(2) . . ?
Cl3 Ru1 P5 88.80(2) . . ?
P4 Ru1 P5 165.19(2) . . ?
C83 Ag2 N24 167.17(10) . . ?
C83 Ag2 N29 118.47(10) . . ?
N24 Ag2 N29 70.95(11) . . ?
C83 Ag2 N20 101.54(11) . . ?
N24 Ag2 N20 69.09(12) . . ?
N29 Ag2 N20 139.89(11) . . ?
C19 P4 C45 103.69(12) . . ?
C19 P4 C15 112.89(12) . . ?
C45 P4 C15 103.93(12) . . ?
C19 P4 Ru1 110.79(8) . . ?
C45 P4 Ru1 112.27(8) . . ?
C15 P4 Ru1 112.74(9) . . ?
C16 P5 C44 103.55(11) . . ?
C16 P5 C14 112.52(11) . . ?
C44 P5 C14 104.65(12) . . ?
C16 P5 Ru1 110.36(7) . . ?
C44 P5 Ru1 112.19(8) . . ?
C14 P5 Ru1 113.06(8) . . ?
O82 S9 O71 110.3(5) . . ?
O82 S9 O64 119.3(4) . . ?
O71 S9 O64 114.0(3) . . ?
O82 S9 C72 104.7(4) . . ?
O71 S9 C72 102.5(3) . . ?
O64 S9 C72 103.8(3) . . ?
C26 C13 C16 110.0(2) . . ?
C26 C13 H13A 109.7 . . ?
C16 C13 H13A 109.8 . . ?
C26 C13 H13B 109.6 . . ?
C16 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
C22 C14 C27 110.9(2) . . ?
C22 C14 P5 113.33(17) . . ?
C27 C14 P5 114.53(19) . . ?
C22 C14 H14 105.6 . . ?
C27 C14 H14 105.9 . . ?
P5 C14 H14 105.7 . . ?
C39 C15 C53 110.4(2) . . ?
C39 C15 P4 114.68(18) . . ?
C53 C15 P4 114.8(2) . . ?
C39 C15 H15 105.3 . . ?
C53 C15 H15 105.3 . . ?
P4 C15 H15 105.2 . . ?
C13 C16 C34 109.63(19) . . ?
C13 C16 P5 114.34(16) . . ?
C34 C16 P5 118.80(17) . . ?
C13 C16 H16 104.0 . . ?
C34 C16 H16 104.1 . . ?
P5 C16 H16 104.1 . . ?
C33 C17 C49 111.7(3) . . ?
C33 C17 H17A 109.4 . . ?
C49 C17 H17A 109.3 . . ?
C33 C17 H17B 109.3 . . ?
C49 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C37 C19 C33 109.7(2) . . ?
C37 C19 P4 114.09(18) . . ?
C33 C19 P4 118.20(19) . . ?
C37 C19 H19 104.3 . . ?
C33 C19 H19 104.6 . . ?
P4 C19 H19 104.4 . . ?
C36 N20 C66 120.1(3) . . ?
C36 N20 Ag2 116.6(3) . . ?
C66 N20 Ag2 122.9(3) . . ?
C31 C21 C44 111.0(2) . . ?
C31 C21 H21A 109.3 . . ?
C44 C21 H21A 109.6 . . ?
C31 C21 H21B 109.4 . . ?
C44 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C14 C22 C57 111.3(2) . . ?
C14 C22 H22A 109.3 . . ?
C57 C22 H22A 109.5 . . ?
C14 C22 H22B 109.4 . . ?
C57 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C41 C23 C40 111.6(3) . . ?
C41 C23 H23A 109.1 . . ?
C40 C23 H23A 109.2 . . ?
C41 C23 H23B 109.5 . . ?
C40 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C55 N24 C25 120.9(3) . . ?
C55 N24 Ag2 118.7(2) . . ?
C25 N24 Ag2 119.9(3) . . ?
N24 C25 C62 121.1(5) . . ?
N24 C25 C36 117.6(3) . . ?
C62 C25 C36 121.3(4) . . ?
C32 C26 C13 110.8(2) . . ?
C32 C26 H26A 109.5 . . ?
C13 C26 H26A 109.4 . . ?
C32 C26 H26B 109.5 . . ?
C13 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C61 C27 C14 110.1(2) . . ?
C61 C27 H27A 109.2 . . ?
C14 C27 H27A 109.4 . . ?
C61 C27 H27B 110.0 . . ?
C14 C27 H27B 109.9 . . ?
H27A C27 H27B 108.2 . . ?
C41 C28 C46 111.5(3) . . ?
C41 C28 H28A 109.1 . . ?
C46 C28 H28A 109.3 . . ?
C41 C28 H28B 109.5 . . ?
C46 C28 H28B 109.5 . . ?
H28A C28 H28B 107.9 . . ?
C67 N29 C54 119.1(3) . . ?
C67 N29 Ag2 123.5(2) . . ?
C54 N29 Ag2 114.1(2) . . ?
C49 C30 C37 111.1(2) . . ?
C49 C30 H30A 109.3 . . ?
C37 C30 H30A 109.3 . . ?
C49 C30 H30B 109.7 . . ?
C37 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C51 C31 C21 111.4(3) . . ?
C51 C31 H31A 109.6 . . ?
C21 C31 H31A 109.4 . . ?
C51 C31 H31B 109.1 . . ?
C21 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C38 C32 C26 110.4(2) . . ?
C38 C32 H32A 109.6 . . ?
C26 C32 H32A 109.6 . . ?
C38 C32 H32B 109.4 . . ?
C26 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C17 C33 C19 108.9(2) . . ?
C17 C33 H33A 110.0 . . ?
C19 C33 H33A 110.2 . . ?
C17 C33 H33B 109.7 . . ?
C19 C33 H33B 109.7 . . ?
H33A C33 H33B 108.3 . . ?
C38 C34 C16 108.6(2) . . ?
C38 C34 H34A 109.8 . . ?
C16 C34 H34A 109.9 . . ?
C38 C34 H34B 110.1 . . ?
C16 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C51 C35 C42 111.6(3) . . ?
C51 C35 H35A 109.1 . . ?
C42 C35 H35A 108.8 . . ?
C51 C35 H35B 109.5 . . ?
C42 C35 H35B 109.8 . . ?
H35A C35 H35B 108.0 . . ?
N20 C36 C58 119.8(4) . . ?
N20 C36 C25 116.2(3) . . ?
C58 C36 C25 124.0(4) . . ?
C19 C37 C30 110.7(2) . . ?
C19 C37 H37A 109.4 . . ?
C30 C37 H37A 109.4 . . ?
C19 C37 H37B 109.6 . . ?
C30 C37 H37B 109.7 . . ?
H37A C37 H37B 108.1 . . ?
C32 C38 C34 111.6(2) . . ?
C32 C38 H38A 109.3 . . ?
C34 C38 H38A 109.3 . . ?
C32 C38 H38B 109.4 . . ?
C34 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C15 C39 C43 110.8(2) . . ?
C15 C39 H39A 109.2 . . ?
C43 C39 H39A 109.4 . . ?
C15 C39 H39B 109.6 . . ?
C43 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C23 C40 C45 110.0(3) . . ?
C23 C40 H40A 109.6 . . ?
C45 C40 H40A 109.7 . . ?
C23 C40 H40B 109.6 . . ?
C45 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C23 C41 C28 111.5(3) . . ?
C23 C41 H41A 109.1 . . ?
C28 C41 H41A 109.5 . . ?
C23 C41 H41B 109.4 . . ?
C28 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C35 C42 C44 110.5(3) . . ?
C35 C42 H42A 109.0 . . ?
C44 C42 H42A 109.5 . . ?
C35 C42 H42B 109.9 . . ?
C44 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C47 C43 C39 111.7(3) . . ?
C47 C43 H43A 109.1 . . ?
C39 C43 H43A 109.2 . . ?
C47 C43 H43B 109.3 . . ?
C39 C43 H43B 109.4 . . ?
H43A C43 H43B 107.9 . . ?
C21 C44 C42 109.8(2) . . ?
C21 C44 P5 111.83(17) . . ?
C42 C44 P5 113.45(19) . . ?
C21 C44 H44 107.3 . . ?
C42 C44 H44 107.0 . . ?
P5 C44 H44 107.1 . . ?
C40 C45 C46 109.9(2) . . ?
C40 C45 P4 114.15(19) . . ?
C46 C45 P4 112.10(18) . . ?
C40 C45 H45 106.8 . . ?
C46 C45 H45 106.8 . . ?
P4 C45 H45 106.7 . . ?
C28 C46 C45 109.9(2) . . ?
C28 C46 H46A 109.9 . . ?
C45 C46 H46A 109.7 . . ?
C28 C46 H46B 109.4 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C48 C47 C43 110.9(3) . . ?
C48 C47 H47A 109.4 . . ?
C43 C47 H47A 109.5 . . ?
C48 C47 H47B 109.4 . . ?
C43 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C53 111.2(3) . . ?
C47 C48 H48A 109.4 . . ?
C53 C48 H48A 109.2 . . ?
C47 C48 H48B 109.5 . . ?
C53 C48 H48B 109.3 . . ?
H48A C48 H48B 108.1 . . ?
C17 C49 C30 110.3(2) . . ?
C17 C49 H49A 109.7 . . ?
C30 C49 H49A 109.5 . . ?
C17 C49 H49B 109.6 . . ?
C30 C49 H49B 109.5 . . ?
H49A C49 H49B 108.2 . . ?
C60 C50 C55 116.9(4) . . ?
C60 C50 H50 121.5 . . ?
C55 C50 H50 121.6 . . ?
C35 C51 C31 110.0(3) . . ?
C35 C51 H51A 109.5 . . ?
C31 C51 H51A 109.6 . . ?
C35 C51 H51B 109.9 . . ?
C31 C51 H51B 109.5 . . ?
H51A C51 H51B 108.2 . . ?
C61 C52 C57 110.5(3) . . ?
C61 C52 H52A 109.6 . . ?
C57 C52 H52A 109.6 . . ?
C61 C52 H52B 109.4 . . ?
C57 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C48 C53 C15 110.1(3) . . ?
C48 C53 H53A 109.9 . . ?
C15 C53 H53A 109.7 . . ?
C48 C53 H53B 109.4 . . ?
C15 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
N29 C54 C69 121.6(4) . . ?
N29 C54 C55 117.1(3) . . ?
C69 C54 C55 121.2(4) . . ?
N24 C55 C50 120.9(4) . . ?
N24 C55 C54 116.1(3) . . ?
C50 C55 C54 122.9(4) . . ?
C52 C57 C22 111.2(3) . . ?
C52 C57 H57A 109.5 . . ?
C22 C57 H57A 109.6 . . ?
C52 C57 H57B 109.3 . . ?
C22 C57 H57B 109.2 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C36 118.7(4) . . ?
C59 C58 H58 121.1 . . ?
C36 C58 H58 120.2 . . ?
C58 C59 C63 121.7(4) . . ?
C58 C59 H59 118.5 . . ?
C63 C59 H59 119.7 . . ?
C62 C60 C50 122.0(4) . . ?
C62 C60 H60 119.2 . . ?
C50 C60 H60 118.8 . . ?
C52 C61 C27 111.2(3) . . ?
C52 C61 H61A 109.3 . . ?
C27 C61 H61A 109.5 . . ?
C52 C61 H61B 109.2 . . ?
C27 C61 H61B 109.6 . . ?
H61A C61 H61B 107.9 . . ?
C60 C62 C25 118.1(4) . . ?
C60 C62 H62 120.8 . . ?
C25 C62 H62 121.1 . . ?
C59 C63 C66 116.6(5) . . ?
C59 C63 H63 121.8 . . ?
C66 C63 H63 121.6 . . ?
C67 C65 C75 118.3(5) . . ?
C67 C65 H65 120.8 . . ?
C75 C65 H65 120.8 . . ?
N20 C66 C63 123.1(5) . . ?
N20 C66 H66 117.9 . . ?
C63 C66 H66 119.1 . . ?
N29 C67 C65 121.9(4) . . ?
N29 C67 H67 119.1 . . ?
C65 C67 H67 119.0 . . ?
Cl18 C68 Cl12 112.8(3) . . ?
Cl18 C68 Cl11 109.4(3) . . ?
Cl12 C68 Cl11 109.2(3) . . ?
Cl18 C68 H68 108.4 . . ?
Cl12 C68 H68 108.5 . . ?
Cl11 C68 H68 108.4 . . ?
C75 C69 C54 118.9(5) . . ?
C75 C69 H69 120.4 . . ?
C54 C69 H69 120.7 . . ?
F77 C72 F78 108.9(7) . . ?
F77 C72 F56 105.2(5) . . ?
F78 C72 F56 106.8(6) . . ?
F77 C72 S9 114.2(6) . . ?
F78 C72 S9 108.8(4) . . ?
F56 C72 S9 112.6(4) . . ?
C69 C75 C65 120.1(5) . . ?
C69 C75 H75 120.0 . . ?
C65 C75 H75 119.9 . . ?
Cl7 C81 Cl8 119.5(4) . . ?
Cl7 C81 Cl10 118.5(7) . . ?
Cl8 C81 Cl10 119.4(4) . . ?
Cl7 C81 H81 95.4 . . ?
Cl8 C81 H81 95.2 . . ?
Cl10 C81 H81 95.5 . . ?
Ru1 C83 Ag2 177.23(15) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        37.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.579
_refine_diff_density_min         -2.633
_refine_diff_density_rms         0.155







####################################################################### 
# 
# 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_kcd1104
_database_code_depnum_ccdc_archive 'CCDC 1403016'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
bis[mu-carbido(dichlorobis(tricyclohexylphosphine)ruthenium(VI)]gold(I)-tetrafluoroborate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H132 Au Cl4 P4 Ru2, B F4, 2(C H Cl3)'
_chemical_formula_sum            'C76 H134 Au B Cl10 F4 P4 Ru2'
_chemical_formula_weight         2012.13

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   19.988(4)
_cell_length_b                   16.619(4)
_cell_length_c                   27.233(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 100.779(15)
_cell_angle_gamma                90.000
_cell_volume                     8887(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4112
_exptl_absorpt_coefficient_mu    2.402
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            283877
_diffrn_reflns_av_R_equivalents  0.1295
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.08
_reflns_number_total             15670
_reflns_number_gt                13125
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al.,  2003)'
_computing_structure_solution    'SIR92 (Altomare, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.0 (2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+145.5473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15670
_refine_ls_number_parameters     884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.0000 0.85740(3) 0.2500 0.03006(14) Uani 1 2 d S . .
Au2 Au 0.5000 0.40537(3) 0.2500 0.02489(13) Uani 1 2 d S . .
Ru3 Ru 0.32358(3) 0.39111(4) 0.26418(3) 0.02072(17) Uani 1 1 d . . .
Ru4 Ru 0.18078(4) 0.87555(4) 0.24855(3) 0.02616(18) Uani 1 1 d . . .
P5 P 0.33270(11) 0.45427(14) 0.34595(9) 0.0225(5) Uani 1 1 d . . .
Cl6 Cl 0.27442(12) 0.51200(14) 0.23099(9) 0.0317(5) Uani 1 1 d . . .
Cl7 Cl 0.32848(13) 0.26401(14) 0.30184(9) 0.0325(5) Uani 1 1 d . . .
Cl8 Cl 0.23281(12) 0.75731(14) 0.28424(9) 0.0323(5) Uani 1 1 d . . .
P9 P 0.28254(12) 0.32649(14) 0.18413(9) 0.0247(5) Uani 1 1 d . . .
P10 P 0.18030(12) 0.80968(15) 0.16906(10) 0.0288(6) Uani 1 1 d . . .
Cl11 Cl 0.17307(13) 1.00373(15) 0.21196(10) 0.0385(6) Uani 1 1 d . . .
P12 P 0.21632(13) 0.94142(15) 0.32924(10) 0.0311(6) Uani 1 1 d . . .
Cl13 Cl 0.3878(3) 0.1207(3) 0.44474(16) 0.1066(17) Uani 1 1 d . . .
Cl14 Cl 0.4449(3) 0.1568(3) 0.54716(15) 0.0979(15) Uani 1 1 d . . .
Cl15 Cl 0.3291(4) 0.0499(3) 0.52412(19) 0.134(2) Uani 1 1 d . . .
C16 C 0.3076(5) 0.7231(6) 0.1772(4) 0.033(2) Uani 1 1 d . . .
H16A H 0.3088 0.7159 0.2127 0.039 Uiso 1 1 calc R . .
H16B H 0.2833 0.6779 0.1597 0.039 Uiso 1 1 calc R . .
C17 C 0.3262(5) 0.2303(6) 0.1749(4) 0.031(2) Uani 1 1 d . . .
H17 H 0.3287 0.1995 0.2059 0.037 Uiso 1 1 calc R . .
C18 C 0.4195(5) 0.7993(6) 0.1923(5) 0.047(3) Uani 1 1 d . . .
H18A H 0.4243 0.7957 0.2283 0.057 Uiso 1 1 calc R . .
H18B H 0.4646 0.7999 0.1841 0.057 Uiso 1 1 calc R . .
C19 C 0.4242(5) 0.5728(6) 0.3212(4) 0.033(2) Uani 1 1 d . . .
H19A H 0.4160 0.5486 0.2883 0.039 Uiso 1 1 calc R . .
H19B H 0.4645 0.5483 0.3409 0.039 Uiso 1 1 calc R . .
C20 C 0.2700(5) 0.8022(5) 0.1596(4) 0.029(2) Uani 1 1 d . . .
H20 H 0.2688 0.8062 0.1235 0.035 Uiso 1 1 calc R . .
C21 C 0.3064(5) 0.9772(6) 0.3378(4) 0.035(2) Uani 1 1 d . . .
H21 H 0.3155 1.0082 0.3689 0.042 Uiso 1 1 calc R . .
C22 C 0.1491(5) 0.7051(6) 0.1673(4) 0.031(2) Uani 1 1 d . . .
H22 H 0.1856 0.6742 0.1881 0.037 Uiso 1 1 calc R . .
C23 C 0.3725(5) 0.6008(6) 0.3970(4) 0.030(2) Uani 1 1 d . . .
H23A H 0.4113 0.5774 0.4192 0.036 Uiso 1 1 calc R . .
H23B H 0.3324 0.5925 0.4117 0.036 Uiso 1 1 calc R . .
C24 C 0.1819(5) 0.2289(7) 0.2140(5) 0.048(3) Uani 1 1 d . . .
H24A H 0.1969 0.2452 0.2485 0.057 Uiso 1 1 calc R . .
H24B H 0.2095 0.1835 0.2076 0.057 Uiso 1 1 calc R . .
C25 C 0.3903(5) 1.0668(7) 0.3038(5) 0.044(3) Uani 1 1 d . . .
H25A H 0.3958 1.1013 0.2761 0.053 Uiso 1 1 calc R . .
H25B H 0.3994 1.0985 0.3342 0.053 Uiso 1 1 calc R . .
C26 C 0.4440(5) 0.7052(6) 0.3665(4) 0.039(3) Uani 1 1 d . . .
H26A H 0.4496 0.7626 0.3621 0.047 Uiso 1 1 calc R . .
H26B H 0.4850 0.6851 0.3878 0.047 Uiso 1 1 calc R . .
C27 C 0.3629(5) 0.5595(5) 0.3464(3) 0.026(2) Uani 1 1 d . . .
H27 H 0.3255 0.5889 0.3255 0.031 Uiso 1 1 calc R . .
C30 C 0.1354(6) 0.5353(7) 0.3561(5) 0.049(3) Uani 1 1 d . . .
H30A H 0.1433 0.5456 0.3918 0.059 Uiso 1 1 calc R . .
H30B H 0.1078 0.5787 0.3394 0.059 Uiso 1 1 calc R . .
C31 C 0.1252(6) 0.5774(7) 0.1180(5) 0.048(3) Uani 1 1 d . . .
H31A H 0.1179 0.5550 0.0846 0.058 Uiso 1 1 calc R . .
H31B H 0.1643 0.5507 0.1377 0.058 Uiso 1 1 calc R . .
F32 F 0.2553(5) 0.7271(7) -0.0364(3) 0.107(4) Uani 1 1 d . . .
C33 C 0.2036(5) 0.5329(7) 0.3384(5) 0.044(3) Uani 1 1 d . . .
H33A H 0.2277 0.5831 0.3469 0.053 Uiso 1 1 calc R . .
H33B H 0.1957 0.5267 0.3024 0.053 Uiso 1 1 calc R . .
C34 C 0.2094(6) 0.3828(7) 0.3530(6) 0.055(4) Uani 1 1 d . . .
H34A H 0.2366 0.3397 0.3705 0.066 Uiso 1 1 calc R . .
H34B H 0.2016 0.3712 0.3175 0.066 Uiso 1 1 calc R . .
C35 C 0.0853(5) 0.6902(6) 0.1902(5) 0.040(3) Uani 1 1 d . . .
H35A H 0.0920 0.7131 0.2235 0.048 Uiso 1 1 calc R . .
H35B H 0.0463 0.7164 0.1699 0.048 Uiso 1 1 calc R . .
C36 C 0.0716(5) 0.6004(6) 0.1928(5) 0.045(3) Uani 1 1 d . . .
H36A H 0.0304 0.5919 0.2061 0.054 Uiso 1 1 calc R . .
H36B H 0.1091 0.5749 0.2153 0.054 Uiso 1 1 calc R . .
C37 C 0.4311(5) 0.9422(6) 0.3496(5) 0.043(3) Uani 1 1 d . . .
H37A H 0.4415 0.9716 0.3808 0.052 Uiso 1 1 calc R . .
H37B H 0.4631 0.8979 0.3515 0.052 Uiso 1 1 calc R . .
C38 C 0.2812(5) 0.3960(6) 0.1315(4) 0.033(2) Uani 1 1 d . . .
H38 H 0.2477 0.4372 0.1359 0.040 Uiso 1 1 calc R . .
C39 C 0.3582(5) 0.9076(6) 0.3436(4) 0.039(3) Uani 1 1 d . . .
H39A H 0.3489 0.8730 0.3144 0.047 Uiso 1 1 calc R . .
H39B H 0.3541 0.8756 0.3727 0.047 Uiso 1 1 calc R . .
C40 C 0.2471(4) 0.4622(6) 0.3634(4) 0.028(2) Uani 1 1 d . . .
H40 H 0.2545 0.4712 0.3996 0.034 Uiso 1 1 calc R . .
C41 C 0.1402(6) 0.6678(6) 0.1154(4) 0.042(3) Uani 1 1 d . . .
H41A H 0.1814 0.6756 0.1020 0.051 Uiso 1 1 calc R . .
H41B H 0.1030 0.6941 0.0933 0.051 Uiso 1 1 calc R . .
C42 C 0.4983(5) 0.3302(8) 0.4286(4) 0.046(3) Uani 1 1 d . . .
H42A H 0.4804 0.2766 0.4201 0.056 Uiso 1 1 calc R . .
H42B H 0.5461 0.3304 0.4261 0.056 Uiso 1 1 calc R . .
C43 C 0.3843(5) 0.6910(6) 0.3913(4) 0.034(2) Uani 1 1 d . . .
H43A H 0.3439 0.7152 0.3715 0.040 Uiso 1 1 calc R . .
H43B H 0.3925 0.7163 0.4240 0.040 Uiso 1 1 calc R . .
C45 C 0.1668(5) 1.0334(6) 0.3348(4) 0.034(2) Uani 1 1 d . . .
H45 H 0.1626 1.0606 0.3024 0.040 Uiso 1 1 calc R . .
C46 C 0.4004(6) 0.2451(7) 0.1687(5) 0.049(3) Uani 1 1 d . . .
H46A H 0.4239 0.2769 0.1965 0.059 Uiso 1 1 calc R . .
H46B H 0.4007 0.2752 0.1382 0.059 Uiso 1 1 calc R . .
C47 C 0.2901(6) 0.1773(7) 0.1330(5) 0.051(3) Uani 1 1 d . . .
H47A H 0.2871 0.2050 0.1013 0.061 Uiso 1 1 calc R . .
H47B H 0.2442 0.1663 0.1380 0.061 Uiso 1 1 calc R . .
C48 C 0.4346(5) 0.6645(6) 0.3172(4) 0.038(2) Uani 1 1 d . . .
H48A H 0.4743 0.6744 0.3022 0.046 Uiso 1 1 calc R . .
H48B H 0.3954 0.6875 0.2953 0.046 Uiso 1 1 calc R . .
C49 C 0.1922(5) 0.2969(6) 0.1803(4) 0.034(2) Uani 1 1 d . . .
H49 H 0.1751 0.2792 0.1459 0.041 Uiso 1 1 calc R . .
C50 C 0.4407(6) 0.9967(7) 0.3078(5) 0.047(3) Uani 1 1 d . . .
H50A H 0.4334 0.9669 0.2766 0.056 Uiso 1 1 calc R . .
H50B H 0.4869 1.0173 0.3139 0.056 Uiso 1 1 calc R . .
C51 C 0.3847(5) 0.3939(6) 0.3959(3) 0.029(2) Uani 1 1 d . . .
H51 H 0.3684 0.3385 0.3899 0.035 Uiso 1 1 calc R . .
C52 C 0.4912(6) 0.3504(8) 0.4820(4) 0.051(3) Uani 1 1 d . . .
H52A H 0.5147 0.3101 0.5046 0.062 Uiso 1 1 calc R . .
H52B H 0.5122 0.4022 0.4913 0.062 Uiso 1 1 calc R . .
C53 C 0.0636(5) 0.5614(7) 0.1408(5) 0.051(3) Uani 1 1 d . . .
H53A H 0.0575 0.5039 0.1436 0.062 Uiso 1 1 calc R . .
H53B H 0.0235 0.5830 0.1192 0.062 Uiso 1 1 calc R . .
C54 C 0.3166(5) 1.0347(6) 0.2955(4) 0.040(3) Uani 1 1 d . . .
H54A H 0.2852 1.0795 0.2940 0.048 Uiso 1 1 calc R . .
H54B H 0.3065 1.0065 0.2638 0.048 Uiso 1 1 calc R . .
C55 C 0.3997(7) 0.1117(7) 0.1249(4) 0.054(3) Uani 1 1 d . . .
H55A H 0.3995 0.1374 0.0929 0.064 Uiso 1 1 calc R . .
H55B H 0.4227 0.0602 0.1249 0.064 Uiso 1 1 calc R . .
C56 C 0.1073(6) 0.2034(7) 0.2060(5) 0.053(3) Uani 1 1 d . . .
H56A H 0.0925 0.1851 0.1718 0.063 Uiso 1 1 calc R . .
H56B H 0.1021 0.1591 0.2282 0.063 Uiso 1 1 calc R . .
C57 C 0.4173(6) 0.3531(7) 0.4863(4) 0.045(3) Uani 1 1 d . . .
H57A H 0.4138 0.3686 0.5201 0.054 Uiso 1 1 calc R . .
H57B H 0.3977 0.2999 0.4802 0.054 Uiso 1 1 calc R . .
C58 C 0.1348(5) 0.8605(6) 0.1116(4) 0.038(2) Uani 1 1 d . . .
H58 H 0.1285 0.8199 0.0849 0.045 Uiso 1 1 calc R . .
C59 C 0.1604(8) 0.7568(8) 0.4185(5) 0.065(4) Uani 1 1 d . . .
H59A H 0.1180 0.7277 0.4174 0.078 Uiso 1 1 calc R . .
H59B H 0.1943 0.7191 0.4114 0.078 Uiso 1 1 calc R . .
C60 C 0.0647(6) 0.2720(8) 0.2160(7) 0.079(5) Uani 1 1 d . . .
H60A H 0.0173 0.2556 0.2100 0.095 Uiso 1 1 calc R . .
H60B H 0.0774 0.2875 0.2509 0.095 Uiso 1 1 calc R . .
C61 C 0.0940(6) 1.0147(7) 0.3406(6) 0.054(3) Uani 1 1 d . . .
H61A H 0.0740 0.9769 0.3149 0.065 Uiso 1 1 calc R . .
H61B H 0.0948 0.9895 0.3729 0.065 Uiso 1 1 calc R . .
C62 C 0.4379(7) 0.1641(7) 0.1665(5) 0.057(3) Uani 1 1 d . . .
H62A H 0.4837 0.1740 0.1608 0.068 Uiso 1 1 calc R . .
H62B H 0.4415 0.1364 0.1983 0.068 Uiso 1 1 calc R . .
C63 C 0.0668(7) 0.9997(9) 0.0578(5) 0.068(4) Uani 1 1 d . . .
H63A H 0.0746 1.0383 0.0850 0.082 Uiso 1 1 calc R . .
H63B H 0.0416 1.0264 0.0284 0.082 Uiso 1 1 calc R . .
C64 C 0.3098(5) 0.8753(6) 0.1838(4) 0.034(2) Uani 1 1 d . . .
H64A H 0.2867 0.9242 0.1705 0.041 Uiso 1 1 calc R . .
H64B H 0.3111 0.8742 0.2195 0.041 Uiso 1 1 calc R . .
C65 C 0.2149(6) 0.8712(6) 0.3812(4) 0.039(2) Uani 1 1 d . . .
H65 H 0.2494 0.8308 0.3778 0.047 Uiso 1 1 calc R . .
C66 C 0.3286(7) 0.0986(7) 0.1319(5) 0.060(4) Uani 1 1 d . . .
H66A H 0.3292 0.0699 0.1630 0.072 Uiso 1 1 calc R . .
H66B H 0.3050 0.0654 0.1049 0.072 Uiso 1 1 calc R . .
C67 C 0.3820(5) 0.8756(6) 0.1738(4) 0.039(2) Uani 1 1 d . . .
H67A H 0.3808 0.8811 0.1381 0.047 Uiso 1 1 calc R . .
H67B H 0.4064 0.9215 0.1903 0.047 Uiso 1 1 calc R . .
C68 C 0.0821(7) 1.1506(8) 0.3761(6) 0.062(4) Uani 1 1 d . . .
H68A H 0.0827 1.1285 0.4092 0.074 Uiso 1 1 calc R . .
H68B H 0.0550 1.1993 0.3728 0.074 Uiso 1 1 calc R . .
C69 C 0.2479(8) 0.8420(8) 0.4727(5) 0.063(4) Uani 1 1 d . . .
H69A H 0.2601 0.8668 0.5054 0.076 Uiso 1 1 calc R . .
H69B H 0.2850 0.8069 0.4681 0.076 Uiso 1 1 calc R . .
C70 C 0.3488(6) 0.4430(7) 0.1333(5) 0.055(3) Uani 1 1 d . . .
H70A H 0.3634 0.4661 0.1663 0.066 Uiso 1 1 calc R . .
H70B H 0.3840 0.4065 0.1268 0.066 Uiso 1 1 calc R . .
C71 C 0.1981(6) 1.0955(7) 0.3735(5) 0.055(3) Uani 1 1 d . . .
H71A H 0.2021 1.0726 0.4067 0.066 Uiso 1 1 calc R . .
H71B H 0.2434 1.1091 0.3683 0.066 Uiso 1 1 calc R . .
C72 C 0.0504(6) 1.0900(7) 0.3368(6) 0.056(3) Uani 1 1 d . . .
H72A H 0.0049 1.0762 0.3416 0.067 Uiso 1 1 calc R . .
H72B H 0.0467 1.1134 0.3037 0.067 Uiso 1 1 calc R . .
C73 C 0.3790(5) 0.7253(7) 0.1673(5) 0.046(3) Uani 1 1 d . . .
H73A H 0.3775 0.7272 0.1315 0.055 Uiso 1 1 calc R . .
H73B H 0.4025 0.6764 0.1800 0.055 Uiso 1 1 calc R . .
C74 C 0.4594(5) 0.3917(7) 0.3913(4) 0.041(3) Uani 1 1 d . . .
H74A H 0.4794 0.4446 0.3981 0.049 Uiso 1 1 calc R . .
H74B H 0.4632 0.3768 0.3575 0.049 Uiso 1 1 calc R . .
C75 C 0.1500(6) 0.8236(7) 0.3790(4) 0.047(3) Uani 1 1 d . . .
H75A H 0.1365 0.8000 0.3460 0.056 Uiso 1 1 calc R . .
H75B H 0.1137 0.8592 0.3847 0.056 Uiso 1 1 calc R . .
C76 C 0.2384(7) 0.9066(7) 0.4330(4) 0.050(3) Uani 1 1 d . . .
H76A H 0.2811 0.9349 0.4340 0.060 Uiso 1 1 calc R . .
H76B H 0.2049 0.9452 0.4399 0.060 Uiso 1 1 calc R . .
C77 C 0.3764(6) 0.4133(6) 0.4490(4) 0.041(3) Uani 1 1 d . . .
H77A H 0.3286 0.4105 0.4512 0.049 Uiso 1 1 calc R . .
H77B H 0.3922 0.4675 0.4575 0.049 Uiso 1 1 calc R . .
C78 C 0.0627(6) 0.8865(8) 0.1183(4) 0.047(3) Uani 1 1 d . . .
H78A H 0.0369 0.8394 0.1247 0.056 Uiso 1 1 calc R . .
H78B H 0.0664 0.9220 0.1469 0.056 Uiso 1 1 calc R . .
C79 C 0.0985(6) 0.4576(8) 0.3452(7) 0.076(5) Uani 1 1 d . . .
H79A H 0.0887 0.4487 0.3093 0.091 Uiso 1 1 calc R . .
H79B H 0.0556 0.4601 0.3568 0.091 Uiso 1 1 calc R . .
C80 C 0.1554(6) 1.1707(8) 0.3701(5) 0.058(4) Uani 1 1 d . . .
H80A H 0.1545 1.1963 0.3379 0.070 Uiso 1 1 calc R . .
H80B H 0.1756 1.2082 0.3960 0.070 Uiso 1 1 calc R . .
C81 C 0.1484(6) 0.3684(8) 0.1903(7) 0.081(5) Uani 1 1 d . . .
H81A H 0.1518 0.4113 0.1668 0.097 Uiso 1 1 calc R . .
H81B H 0.1644 0.3887 0.2238 0.097 Uiso 1 1 calc R . .
C82 C 0.1757(6) 0.9301(7) 0.0939(4) 0.049(3) Uani 1 1 d . . .
H82A H 0.1867 0.9696 0.1204 0.059 Uiso 1 1 calc R . .
H82B H 0.2181 0.9094 0.0864 0.059 Uiso 1 1 calc R . .
F83 F 0.1696(9) 0.7590(9) 0.0011(5) 0.175(7) Uani 1 1 d . . .
C84 C 0.3111(10) 0.4779(10) 0.0425(6) 0.091(6) Uani 1 1 d . . .
H84A H 0.3448 0.4427 0.0324 0.110 Uiso 1 1 calc R . .
H84B H 0.3031 0.5222 0.0189 0.110 Uiso 1 1 calc R . .
C85 C 0.1348(8) 0.9702(9) 0.0473(5) 0.067(4) Uani 1 1 d . . .
H85A H 0.1603 1.0153 0.0376 0.080 Uiso 1 1 calc R . .
H85B H 0.1271 0.9320 0.0199 0.080 Uiso 1 1 calc R . .
C86 C 0.2440(10) 0.4308(9) 0.0410(5) 0.085(5) Uani 1 1 d . . .
H86A H 0.2090 0.4668 0.0483 0.102 Uiso 1 1 calc R . .
H86B H 0.2287 0.4084 0.0079 0.102 Uiso 1 1 calc R . .
C87 C 0.0252(7) 0.9296(9) 0.0718(5) 0.064(4) Uani 1 1 d . . .
H87A H 0.0162 0.8919 0.0442 0.077 Uiso 1 1 calc R . .
H87B H -0.0181 0.9493 0.0779 0.077 Uiso 1 1 calc R . .
C88 C 0.2561(9) 0.3627(8) 0.0798(4) 0.069(4) Uani 1 1 d . . .
H88A H 0.2139 0.3335 0.0793 0.083 Uiso 1 1 calc R . .
H88B H 0.2894 0.3253 0.0713 0.083 Uiso 1 1 calc R . .
F89 F 0.2685(8) 0.7299(11) 0.0463(4) 0.176(7) Uani 1 1 d . . .
F90 F 0.2086(9) 0.6376(8) 0.0076(5) 0.170(6) Uani 1 1 d . . .
C91 C 0.3383(8) 0.5102(9) 0.0940(5) 0.067(4) Uani 1 1 d . . .
H91A H 0.3066 0.5496 0.1027 0.080 Uiso 1 1 calc R . .
H91B H 0.3814 0.5371 0.0940 0.080 Uiso 1 1 calc R . .
C92 C 0.1409(7) 0.3878(8) 0.3707(8) 0.098(7) Uani 1 1 d . . .
H92A H 0.1161 0.3379 0.3629 0.118 Uiso 1 1 calc R . .
H92B H 0.1489 0.3953 0.4066 0.118 Uiso 1 1 calc R . .
C94 C 0.3708(10) 0.1336(10) 0.5042(6) 0.087(5) Uani 1 1 d . . .
H94 H 0.3400 0.1797 0.5030 0.104 Uiso 1 1 calc R . .
B95 B 0.2234(12) 0.7149(13) 0.0043(6) 0.080(6) Uani 1 1 d . . .
C96 C 0.1836(9) 0.7924(8) 0.4706(5) 0.072(4) Uani 1 1 d . . .
H96A H 0.1477 0.8261 0.4790 0.086 Uiso 1 1 calc R . .
H96B H 0.1922 0.7492 0.4950 0.086 Uiso 1 1 calc R . .
C97 C 0.0726(7) 0.3403(11) 0.1846(10) 0.129(10) Uani 1 1 d . . .
H97A H 0.0453 0.3846 0.1932 0.155 Uiso 1 1 calc R . .
H97B H 0.0555 0.3262 0.1500 0.155 Uiso 1 1 calc R . .
C98 C 0.0982(5) 0.8616(6) 0.2507(4) 0.031(2) Uani 1 1 d . . .
C99 C 0.4039(5) 0.4019(6) 0.2580(4) 0.029(2) Uani 1 1 d . . .
Cl102 Cl 0.0431(6) 0.2329(7) 0.0526(4) 0.225(5) Uani 1 1 d . . .
Cl101 Cl -0.0016(8) 0.4033(7) 0.0561(5) 0.284(7) Uani 1 1 d . . .
Cl103 Cl 0.0336(5) 0.3409(11) -0.0282(3) 0.340(10) Uani 1 1 d . . .
C100 C -0.011(2) 0.320(2) 0.0167(7) 0.211(17) Uani 1 1 d . . .
H100 H -0.0581 0.3053 0.0038 0.253 Uiso 1 1 calc R . .


_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
Au1 C98 1.960(10) 2 ?
Au1 C98 1.960(10) . ?
Au2 C99 1.974(9) . ?
Au2 C99 1.974(9) 2_655 ?
Ru3 C99 1.655(9) . ?
Ru3 Cl7 2.342(2) . ?
Ru3 Cl6 2.342(2) . ?
Ru3 P9 2.431(3) . ?
Ru3 P5 2.438(2) . ?
Ru4 C98 1.679(10) . ?
Ru4 Cl11 2.344(3) . ?
Ru4 Cl8 2.347(2) . ?
Ru4 P10 2.424(3) . ?
Ru4 P12 2.439(3) . ?
P5 C51 1.846(9) . ?
P5 C27 1.849(9) . ?
P5 C40 1.863(9) . ?
P9 C38 1.838(10) . ?
P9 C49 1.856(9) . ?
P9 C17 1.860(10) . ?
P10 C22 1.845(10) . ?
P10 C58 1.860(10) . ?
P10 C20 1.863(9) . ?
P12 C65 1.838(11) . ?
P12 C45 1.843(9) . ?
P12 C21 1.868(10) . ?
Cl13 C94 1.728(16) . ?
Cl14 C94 1.749(17) . ?
Cl15 C94 1.759(15) . ?
C16 C73 1.502(14) . ?
C16 C20 1.544(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C47 1.514(14) . ?
C17 C46 1.544(14) . ?
C17 H17 0.9800 . ?
C18 C67 1.510(15) . ?
C18 C73 1.556(15) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C27 1.528(12) . ?
C19 C48 1.545(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C64 1.532(13) . ?
C20 H20 0.9800 . ?
C21 C54 1.538(15) . ?
C21 C39 1.541(14) . ?
C21 H21 0.9800 . ?
C22 C41 1.523(14) . ?
C22 C35 1.539(14) . ?
C22 H22 0.9800 . ?
C23 C27 1.520(12) . ?
C23 C43 1.530(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C49 1.494(15) . ?
C24 C56 1.527(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C50 1.531(15) . ?
C25 C54 1.542(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C48 1.486(15) . ?
C26 C43 1.495(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C30 C79 1.489(17) . ?
C30 C33 1.528(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C53 1.501(16) . ?
C31 C41 1.535(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
F32 B95 1.39(2) . ?
C33 C40 1.542(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C40 1.520(14) . ?
C34 C92 1.534(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.521(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C53 1.539(17) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C50 1.495(16) . ?
C37 C39 1.547(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C88 1.508(15) . ?
C38 C70 1.552(16) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40 0.9800 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C52 1.524(16) . ?
C42 C74 1.544(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C45 C71 1.523(14) . ?
C45 C61 1.524(14) . ?
C45 H45 0.9800 . ?
C46 C62 1.548(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C66 1.521(16) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C81 1.530(16) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C74 1.522(13) . ?
C51 C77 1.521(14) . ?
C51 H51 0.9800 . ?
C52 C57 1.505(16) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C66 1.485(18) . ?
C55 C62 1.517(17) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C60 1.479(18) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C77 1.546(14) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C82 1.546(15) . ?
C58 C78 1.547(15) . ?
C58 H58 0.9800 . ?
C59 C96 1.526(18) . ?
C59 C75 1.534(16) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C97 1.45(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C72 1.518(15) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C87 1.52(2) . ?
C63 C85 1.52(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C67 1.519(14) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C75 1.511(15) . ?
C65 C76 1.520(15) . ?
C65 H65 0.9800 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C72 1.521(18) . ?
C68 C80 1.542(18) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C76 1.510(16) . ?
C69 C96 1.52(2) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C91 1.533(16) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C80 1.505(15) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C87 1.524(15) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C92 1.52(2) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C97 1.565(17) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C85 1.528(16) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
F83 B95 1.29(2) . ?
C84 C91 1.50(2) . ?
C84 C86 1.55(2) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C88 1.537(17) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
F89 B95 1.34(2) . ?
F90 B95 1.32(2) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C94 H94 0.9800 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
Cl102 C100 1.95(3) . ?
Cl101 C100 1.74(3) . ?
Cl103 C100 1.67(3) . ?
C100 H100 0.9800 . ?

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
C98 Au1 C98 175.9(5) 2 . ?
C99 Au2 C99 176.6(6) . 2_655 ?
C99 Ru3 Cl7 100.4(3) . . ?
C99 Ru3 Cl6 102.3(3) . . ?
Cl7 Ru3 Cl6 157.32(9) . . ?
C99 Ru3 P9 97.3(3) . . ?
Cl7 Ru3 P9 88.50(9) . . ?
Cl6 Ru3 P9 89.19(9) . . ?
C99 Ru3 P5 98.0(3) . . ?
Cl7 Ru3 P5 89.91(8) . . ?
Cl6 Ru3 P5 86.41(8) . . ?
P9 Ru3 P5 164.68(8) . . ?
C98 Ru4 Cl11 98.8(3) . . ?
C98 Ru4 Cl8 103.4(3) . . ?
Cl11 Ru4 Cl8 157.73(10) . . ?
C98 Ru4 P10 97.4(3) . . ?
Cl11 Ru4 P10 92.40(9) . . ?
Cl8 Ru4 P10 85.37(9) . . ?
C98 Ru4 P12 98.8(3) . . ?
Cl11 Ru4 P12 87.71(9) . . ?
Cl8 Ru4 P12 88.32(9) . . ?
P10 Ru4 P12 163.56(9) . . ?
C51 P5 C27 111.8(4) . . ?
C51 P5 C40 105.6(4) . . ?
C27 P5 C40 104.2(4) . . ?
C51 P5 Ru3 112.0(3) . . ?
C27 P5 Ru3 112.5(3) . . ?
C40 P5 Ru3 110.4(3) . . ?
C38 P9 C49 104.5(5) . . ?
C38 P9 C17 112.0(5) . . ?
C49 P9 C17 104.0(5) . . ?
C38 P9 Ru3 112.0(3) . . ?
C49 P9 Ru3 109.2(3) . . ?
C17 P9 Ru3 114.3(3) . . ?
C22 P10 C58 107.2(5) . . ?
C22 P10 C20 105.3(4) . . ?
C58 P10 C20 104.2(5) . . ?
C22 P10 Ru4 113.1(3) . . ?
C58 P10 Ru4 117.8(4) . . ?
C20 P10 Ru4 108.1(3) . . ?
C65 P12 C45 112.2(5) . . ?
C65 P12 C21 105.1(5) . . ?
C45 P12 C21 104.2(5) . . ?
C65 P12 Ru4 111.4(4) . . ?
C45 P12 Ru4 112.1(3) . . ?
C21 P12 Ru4 111.5(4) . . ?
C73 C16 C20 110.3(8) . . ?
C73 C16 H16A 109.6 . . ?
C20 C16 H16A 109.6 . . ?
C73 C16 H16B 109.6 . . ?
C20 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C47 C17 C46 110.0(9) . . ?
C47 C17 P9 115.6(8) . . ?
C46 C17 P9 111.3(7) . . ?
C47 C17 H17 106.5 . . ?
C46 C17 H17 106.5 . . ?
P9 C17 H17 106.5 . . ?
C67 C18 C73 109.5(9) . . ?
C67 C18 H18A 109.8 . . ?
C73 C18 H18A 109.8 . . ?
C67 C18 H18B 109.8 . . ?
C73 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C27 C19 C48 107.8(8) . . ?
C27 C19 H19A 110.2 . . ?
C48 C19 H19A 110.2 . . ?
C27 C19 H19B 110.2 . . ?
C48 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C64 C20 C16 111.0(8) . . ?
C64 C20 P10 108.8(6) . . ?
C16 C20 P10 116.0(7) . . ?
C64 C20 H20 106.9 . . ?
C16 C20 H20 106.9 . . ?
P10 C20 H20 106.9 . . ?
C54 C21 C39 111.3(9) . . ?
C54 C21 P12 111.4(7) . . ?
C39 C21 P12 112.7(7) . . ?
C54 C21 H21 107.0 . . ?
C39 C21 H21 107.0 . . ?
P12 C21 H21 107.0 . . ?
C41 C22 C35 110.4(8) . . ?
C41 C22 P10 112.8(7) . . ?
C35 C22 P10 116.3(7) . . ?
C41 C22 H22 105.4 . . ?
C35 C22 H22 105.4 . . ?
P10 C22 H22 105.4 . . ?
C27 C23 C43 110.3(8) . . ?
C27 C23 H23A 109.6 . . ?
C43 C23 H23A 109.6 . . ?
C27 C23 H23B 109.6 . . ?
C43 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C49 C24 C56 111.5(10) . . ?
C49 C24 H24A 109.3 . . ?
C56 C24 H24A 109.3 . . ?
C49 C24 H24B 109.3 . . ?
C56 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C50 C25 C54 110.2(9) . . ?
C50 C25 H25A 109.6 . . ?
C54 C25 H25A 109.6 . . ?
C50 C25 H25B 109.6 . . ?
C54 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C48 C26 C43 111.1(8) . . ?
C48 C26 H26A 109.4 . . ?
C43 C26 H26A 109.4 . . ?
C48 C26 H26B 109.4 . . ?
C43 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C23 C27 C19 111.4(8) . . ?
C23 C27 P5 114.8(7) . . ?
C19 C27 P5 115.0(6) . . ?
C23 C27 H27 104.8 . . ?
C19 C27 H27 104.8 . . ?
P5 C27 H27 104.8 . . ?
C79 C30 C33 110.6(10) . . ?
C79 C30 H30A 109.5 . . ?
C33 C30 H30A 109.5 . . ?
C79 C30 H30B 109.5 . . ?
C33 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C53 C31 C41 112.0(10) . . ?
C53 C31 H31A 109.2 . . ?
C41 C31 H31A 109.2 . . ?
C53 C31 H31B 109.2 . . ?
C41 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C30 C33 C40 110.1(9) . . ?
C30 C33 H33A 109.6 . . ?
C40 C33 H33A 109.6 . . ?
C30 C33 H33B 109.6 . . ?
C40 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
C40 C34 C92 109.6(10) . . ?
C40 C34 H34A 109.7 . . ?
C92 C34 H34A 109.7 . . ?
C40 C34 H34B 109.7 . . ?
C92 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C22 110.3(9) . . ?
C36 C35 H35A 109.6 . . ?
C22 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C22 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C53 111.0(10) . . ?
C35 C36 H36A 109.4 . . ?
C53 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C53 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C50 C37 C39 113.4(9) . . ?
C50 C37 H37A 108.9 . . ?
C39 C37 H37A 108.9 . . ?
C50 C37 H37B 108.9 . . ?
C39 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C88 C38 C70 110.5(10) . . ?
C88 C38 P9 116.7(8) . . ?
C70 C38 P9 114.0(7) . . ?
C88 C38 H38 104.8 . . ?
C70 C38 H38 104.8 . . ?
P9 C38 H38 104.8 . . ?
C21 C39 C37 109.5(8) . . ?
C21 C39 H39A 109.8 . . ?
C37 C39 H39A 109.8 . . ?
C21 C39 H39B 109.8 . . ?
C37 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C34 C40 C33 111.1(9) . . ?
C34 C40 P5 109.8(7) . . ?
C33 C40 P5 114.2(7) . . ?
C34 C40 H40 107.1 . . ?
C33 C40 H40 107.1 . . ?
P5 C40 H40 107.1 . . ?
C22 C41 C31 110.2(9) . . ?
C22 C41 H41A 109.6 . . ?
C31 C41 H41A 109.6 . . ?
C22 C41 H41B 109.6 . . ?
C31 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C52 C42 C74 110.9(9) . . ?
C52 C42 H42A 109.5 . . ?
C74 C42 H42A 109.5 . . ?
C52 C42 H42B 109.5 . . ?
C74 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C26 C43 C23 110.6(8) . . ?
C26 C43 H43A 109.5 . . ?
C23 C43 H43A 109.5 . . ?
C26 C43 H43B 109.5 . . ?
C23 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C71 C45 C61 110.0(10) . . ?
C71 C45 P12 117.5(7) . . ?
C61 C45 P12 112.1(7) . . ?
C71 C45 H45 105.4 . . ?
C61 C45 H45 105.4 . . ?
P12 C45 H45 105.4 . . ?
C17 C46 C62 110.3(10) . . ?
C17 C46 H46A 109.6 . . ?
C62 C46 H46A 109.6 . . ?
C17 C46 H46B 109.6 . . ?
C62 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C17 C47 C66 110.1(10) . . ?
C17 C47 H47A 109.6 . . ?
C66 C47 H47A 109.6 . . ?
C17 C47 H47B 109.6 . . ?
C66 C47 H47B 109.6 . . ?
H47A C47 H47B 108.2 . . ?
C26 C48 C19 112.3(9) . . ?
C26 C48 H48A 109.1 . . ?
C19 C48 H48A 109.1 . . ?
C26 C48 H48B 109.1 . . ?
C19 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
C24 C49 C81 109.2(10) . . ?
C24 C49 P9 114.2(7) . . ?
C81 C49 P9 111.6(7) . . ?
C24 C49 H49 107.2 . . ?
C81 C49 H49 107.2 . . ?
P9 C49 H49 107.2 . . ?
C37 C50 C25 109.8(10) . . ?
C37 C50 H50A 109.7 . . ?
C25 C50 H50A 109.7 . . ?
C37 C50 H50B 109.7 . . ?
C25 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C74 C51 C77 111.5(8) . . ?
C74 C51 P5 112.3(7) . . ?
C77 C51 P5 116.0(7) . . ?
C74 C51 H51 105.3 . . ?
C77 C51 H51 105.3 . . ?
P5 C51 H51 105.3 . . ?
C57 C52 C42 110.5(9) . . ?
C57 C52 H52A 109.6 . . ?
C42 C52 H52A 109.6 . . ?
C57 C52 H52B 109.6 . . ?
C42 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C31 C53 C36 110.7(9) . . ?
C31 C53 H53A 109.5 . . ?
C36 C53 H53A 109.5 . . ?
C31 C53 H53B 109.5 . . ?
C36 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C21 C54 C25 111.2(9) . . ?
C21 C54 H54A 109.4 . . ?
C25 C54 H54A 109.4 . . ?
C21 C54 H54B 109.4 . . ?
C25 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C66 C55 C62 110.4(10) . . ?
C66 C55 H55A 109.6 . . ?
C62 C55 H55A 109.6 . . ?
C66 C55 H55B 109.6 . . ?
C62 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C60 C56 C24 109.9(10) . . ?
C60 C56 H56A 109.7 . . ?
C24 C56 H56A 109.7 . . ?
C60 C56 H56B 109.7 . . ?
C24 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C52 C57 C77 111.9(9) . . ?
C52 C57 H57A 109.2 . . ?
C77 C57 H57A 109.2 . . ?
C52 C57 H57B 109.2 . . ?
C77 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C82 C58 C78 112.7(9) . . ?
C82 C58 P10 113.5(7) . . ?
C78 C58 P10 110.3(7) . . ?
C82 C58 H58 106.6 . . ?
C78 C58 H58 106.6 . . ?
P10 C58 H58 106.6 . . ?
C96 C59 C75 110.5(10) . . ?
C96 C59 H59A 109.6 . . ?
C75 C59 H59A 109.6 . . ?
C96 C59 H59B 109.6 . . ?
C75 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C97 C60 C56 111.4(14) . . ?
C97 C60 H60A 109.3 . . ?
C56 C60 H60A 109.3 . . ?
C97 C60 H60B 109.3 . . ?
C56 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C72 C61 C45 111.8(9) . . ?
C72 C61 H61A 109.3 . . ?
C45 C61 H61A 109.3 . . ?
C72 C61 H61B 109.3 . . ?
C45 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
C55 C62 C46 110.4(10) . . ?
C55 C62 H62A 109.6 . . ?
C46 C62 H62A 109.6 . . ?
C55 C62 H62B 109.6 . . ?
C46 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C87 C63 C85 110.5(11) . . ?
C87 C63 H63A 109.6 . . ?
C85 C63 H63A 109.6 . . ?
C87 C63 H63B 109.6 . . ?
C85 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C67 C64 C20 111.1(8) . . ?
C67 C64 H64A 109.4 . . ?
C20 C64 H64A 109.4 . . ?
C67 C64 H64B 109.4 . . ?
C20 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C75 C65 C76 110.7(10) . . ?
C75 C65 P12 116.0(8) . . ?
C76 C65 P12 115.0(8) . . ?
C75 C65 H65 104.5 . . ?
C76 C65 H65 104.5 . . ?
P12 C65 H65 104.5 . . ?
C55 C66 C47 112.2(10) . . ?
C55 C66 H66A 109.2 . . ?
C47 C66 H66A 109.2 . . ?
C55 C66 H66B 109.2 . . ?
C47 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C18 C67 C64 111.4(9) . . ?
C18 C67 H67A 109.3 . . ?
C64 C67 H67A 109.3 . . ?
C18 C67 H67B 109.3 . . ?
C64 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C72 C68 C80 110.3(11) . . ?
C72 C68 H68A 109.6 . . ?
C80 C68 H68A 109.6 . . ?
C72 C68 H68B 109.6 . . ?
C80 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C76 C69 C96 111.5(11) . . ?
C76 C69 H69A 109.3 . . ?
C96 C69 H69A 109.3 . . ?
C76 C69 H69B 109.3 . . ?
C96 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C91 C70 C38 109.9(10) . . ?
C91 C70 H70A 109.7 . . ?
C38 C70 H70A 109.7 . . ?
C91 C70 H70B 109.7 . . ?
C38 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
C80 C71 C45 111.4(9) . . ?
C80 C71 H71A 109.3 . . ?
C45 C71 H71A 109.3 . . ?
C80 C71 H71B 109.3 . . ?
C45 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C61 C72 C68 109.8(10) . . ?
C61 C72 H72A 109.7 . . ?
C68 C72 H72A 109.7 . . ?
C61 C72 H72B 109.7 . . ?
C68 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C16 C73 C18 112.0(9) . . ?
C16 C73 H73A 109.2 . . ?
C18 C73 H73A 109.2 . . ?
C16 C73 H73B 109.2 . . ?
C18 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C51 C74 C42 110.1(9) . . ?
C51 C74 H74A 109.7 . . ?
C42 C74 H74A 109.7 . . ?
C51 C74 H74B 109.7 . . ?
C42 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
C65 C75 C59 110.4(10) . . ?
C65 C75 H75A 109.6 . . ?
C59 C75 H75A 109.6 . . ?
C65 C75 H75B 109.6 . . ?
C59 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C69 C76 C65 111.4(10) . . ?
C69 C76 H76A 109.3 . . ?
C65 C76 H76A 109.3 . . ?
C69 C76 H76B 109.3 . . ?
C65 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C51 C77 C57 110.5(8) . . ?
C51 C77 H77A 109.5 . . ?
C57 C77 H77A 109.5 . . ?
C51 C77 H77B 109.5 . . ?
C57 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C87 C78 C58 110.9(10) . . ?
C87 C78 H78A 109.5 . . ?
C58 C78 H78A 109.5 . . ?
C87 C78 H78B 109.5 . . ?
C58 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
C30 C79 C92 110.9(12) . . ?
C30 C79 H79A 109.5 . . ?
C92 C79 H79A 109.5 . . ?
C30 C79 H79B 109.5 . . ?
C92 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
C71 C80 C68 110.6(11) . . ?
C71 C80 H80A 109.5 . . ?
C68 C80 H80A 109.5 . . ?
C71 C80 H80B 109.5 . . ?
C68 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
C49 C81 C97 109.1(11) . . ?
C49 C81 H81A 109.9 . . ?
C97 C81 H81A 109.9 . . ?
C49 C81 H81B 109.9 . . ?
C97 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
C85 C82 C58 110.7(10) . . ?
C85 C82 H82A 109.5 . . ?
C58 C82 H82A 109.5 . . ?
C85 C82 H82B 109.5 . . ?
C58 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C91 C84 C86 111.4(11) . . ?
C91 C84 H84A 109.3 . . ?
C86 C84 H84A 109.3 . . ?
C91 C84 H84B 109.3 . . ?
C86 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
C63 C85 C82 110.0(11) . . ?
C63 C85 H85A 109.7 . . ?
C82 C85 H85A 109.7 . . ?
C63 C85 H85B 109.7 . . ?
C82 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
C88 C86 C84 109.3(13) . . ?
C88 C86 H86A 109.8 . . ?
C84 C86 H86A 109.8 . . ?
C88 C86 H86B 109.8 . . ?
C84 C86 H86B 109.8 . . ?
H86A C86 H86B 108.3 . . ?
C63 C87 C78 111.2(11) . . ?
C63 C87 H87A 109.4 . . ?
C78 C87 H87A 109.4 . . ?
C63 C87 H87B 109.4 . . ?
C78 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C38 C88 C86 110.7(11) . . ?
C38 C88 H88A 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C38 C88 H88B 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
C84 C91 C70 111.6(12) . . ?
C84 C91 H91A 109.3 . . ?
C70 C91 H91A 109.3 . . ?
C84 C91 H91B 109.3 . . ?
C70 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
C79 C92 C34 110.5(12) . . ?
C79 C92 H92A 109.5 . . ?
C34 C92 H92A 109.5 . . ?
C79 C92 H92B 109.5 . . ?
C34 C92 H92B 109.5 . . ?
H92A C92 H92B 108.1 . . ?
Cl13 C94 Cl14 111.4(11) . . ?
Cl13 C94 Cl15 112.3(9) . . ?
Cl14 C94 Cl15 111.0(9) . . ?
Cl13 C94 H94 107.3 . . ?
Cl14 C94 H94 107.3 . . ?
Cl15 C94 H94 107.3 . . ?
F83 B95 F90 111(2) . . ?
F83 B95 F89 111.7(18) . . ?
F90 B95 F89 104.1(16) . . ?
F83 B95 F32 111.4(14) . . ?
F90 B95 F32 109.7(16) . . ?
F89 B95 F32 108.5(19) . . ?
C69 C96 C59 110.7(12) . . ?
C69 C96 H96A 109.5 . . ?
C59 C96 H96A 109.5 . . ?
C69 C96 H96B 109.5 . . ?
C59 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
C60 C97 C81 112.7(13) . . ?
C60 C97 H97A 109.1 . . ?
C81 C97 H97A 109.1 . . ?
C60 C97 H97B 109.1 . . ?
C81 C97 H97B 109.1 . . ?
H97A C97 H97B 107.8 . . ?
Ru4 C98 Au1 173.6(6) . . ?
Ru3 C99 Au2 175.4(6) . . ?
Cl103 C100 Cl101 106(2) . . ?
Cl103 C100 Cl102 101.8(19) . . ?
Cl101 C100 Cl102 107.3(12) . . ?
Cl103 C100 H100 113.5 . . ?
Cl101 C100 H100 113.6 . . ?
Cl102 C100 H100 113.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.453
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.156






####################################################################### 
# 
# 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_kcd1110
_database_code_depnum_ccdc_archive 'CCDC 1403017'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 dichlorobistriphenylphosphinruthenium(VI)-mu-carbido-chlorogold(I) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H66 Au Cl3 P2 Ru'
_chemical_formula_sum            'C37 H66 Au Cl3 P2 Ru'
_chemical_formula_weight         977.28

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'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.392(2)
_cell_length_b                   17.6830(10)
_cell_length_c                   20.172(2)
_cell_angle_alpha                90.000(9)
_cell_angle_beta                 121.735(11)
_cell_angle_gamma                90.000(7)
_cell_volume                     4062.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      39.98

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968.0
_exptl_absorpt_coefficient_mu    4.279
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            198726
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         39.98
_reflns_number_total             25013
_reflns_number_gt                20570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al.,  2003)'
_computing_structure_solution    'SIR92 (Altomare, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 3.0 (2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0252P)²+15.4658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25013
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.429161(11) 0.305369(7) 0.035457(7) 0.02073(3) Uani 1 1 d . . .
Ru2 Ru 0.614641(19) 0.219552(13) 0.222351(13) 0.01561(4) Uani 1 1 d . . .
P3 P 0.45419(6) 0.17848(4) 0.23621(5) 0.01734(12) Uani 1 1 d . . .
P4 P 0.80636(6) 0.23566(4) 0.23799(4) 0.01532(11) Uani 1 1 d . . .
Cl5 Cl 0.65499(7) 0.32328(5) 0.30580(5) 0.02250(13) Uani 1 1 d . . .
Cl7 Cl 0.61975(7) 0.09472(4) 0.18575(5) 0.02508(14) Uani 1 1 d . . .
Cl47 Cl 0.30004(11) 0.35258(6) -0.08418(6) 0.0387(2) Uani 1 1 d . . .
C32 C 0.9236(2) 0.19215(17) 0.32992(17) 0.0183(4) Uani 1 1 d . . .
H32 H 0.9975 0.1984 0.3315 0.022 Uiso 1 1 d R . .
C27 C 0.8175(3) 0.18750(18) 0.16068(18) 0.0202(5) Uani 1 1 d . . .
H27 H 0.8185 0.1333 0.1710 0.024 Uiso 1 1 d R . .
C14 C 0.5125(3) 0.11862(17) 0.32457(19) 0.0200(5) Uani 1 1 d . . .
H14 H 0.4594 0.1245 0.3439 0.024 Uiso 1 1 d R . .
C38 C 0.8483(3) 0.33596(17) 0.24714(17) 0.0186(4) Uani 1 1 d . . .
H38 H 0.8327 0.3567 0.2859 0.022 Uiso 1 1 d R . .
C13 C 0.5332(3) 0.26187(17) 0.13633(19) 0.0205(5) Uani 1 1 d . . .
C19 C 0.6340(3) 0.1493(2) 0.3886(2) 0.0255(6) Uani 1 1 d . . .
H19A H 0.6884 0.1451 0.3708 0.031 Uiso 1 1 d R . .
H19B H 0.6271 0.2023 0.3978 0.031 Uiso 1 1 d R . .
C20 C 0.3510(3) 0.11581(18) 0.15593(19) 0.0216(5) Uani 1 1 d . . .
H20 H 0.3941 0.0688 0.1626 0.026 Uiso 1 1 d R . .
C33 C 0.9063(3) 0.10713(19) 0.33527(18) 0.0221(5) Uani 1 1 d . . .
H33A H 0.8335 0.0987 0.3337 0.027 Uiso 1 1 d R . .
H33B H 0.9008 0.0815 0.2909 0.027 Uiso 1 1 d R . .
C36 C 1.0395(4) 0.1990(2) 0.4768(2) 0.0301(7) Uani 1 1 d . . .
H36A H 1.1123 0.2075 0.4784 0.036 Uiso 1 1 d R . .
H36B H 1.0452 0.2243 0.5213 0.036 Uiso 1 1 d R . .
C37 C 0.9378(3) 0.2327(2) 0.40188(18) 0.0243(6) Uani 1 1 d . . .
H37A H 0.9518 0.2861 0.3994 0.029 Uiso 1 1 d R . .
H37B H 0.8658 0.2277 0.4021 0.029 Uiso 1 1 d R . .
C43 C 0.9775(3) 0.3553(2) 0.2780(2) 0.0248(6) Uani 1 1 d . . .
H43A H 1.0282 0.3267 0.3252 0.030 Uiso 1 1 d R . .
H43B H 0.9967 0.3417 0.2395 0.030 Uiso 1 1 d R . .
C26 C 0.7104(3) 0.1997(2) 0.07790(19) 0.0257(6) Uani 1 1 d . . .
H26A H 0.7063 0.2524 0.0633 0.031 Uiso 1 1 d R . .
H26B H 0.6391 0.1873 0.0769 0.031 Uiso 1 1 d R . .
C25 C 0.3090(4) 0.1432(2) 0.0739(2) 0.0281(7) Uani 1 1 d . . .
H25A H 0.3761 0.1575 0.0705 0.034 Uiso 1 1 d R . .
H25B H 0.2596 0.1875 0.0623 0.034 Uiso 1 1 d R . .
C44 C 0.3669(3) 0.25162(19) 0.2495(2) 0.0256(6) Uani 1 1 d . . .
H44 H 0.2941 0.2264 0.2374 0.031 Uiso 1 1 d R . .
C21 C 0.2444(3) 0.0940(3) 0.1613(2) 0.0335(8) Uani 1 1 d . . .
H21A H 0.2709 0.0778 0.2140 0.040 Uiso 1 1 d R . .
H21B H 0.1935 0.1375 0.1493 0.040 Uiso 1 1 d R . .
C34 C 1.0083(4) 0.0739(2) 0.4106(2) 0.0293(7) Uani 1 1 d . . .
H34A H 1.0802 0.0790 0.4103 0.035 Uiso 1 1 d R . .
H34B H 0.9947 0.0205 0.4137 0.035 Uiso 1 1 d R . .
C45 C 0.3289(4) 0.3157(2) 0.1895(2) 0.0319(8) Uani 1 1 d . . .
H45A H 0.2897 0.2948 0.1373 0.038 Uiso 1 1 d R . .
H45B H 0.3975 0.3433 0.1984 0.038 Uiso 1 1 d R . .
C28 C 0.9309(4) 0.2032(3) 0.1620(2) 0.0304(7) Uani 1 1 d . . .
H28A H 0.9334 0.2559 0.1497 0.037 Uiso 1 1 d R . .
H28B H 0.9980 0.1933 0.2137 0.037 Uiso 1 1 d R . .
C39 C 0.7684(3) 0.38075(19) 0.1728(2) 0.0251(6) Uani 1 1 d . . .
H39A H 0.6869 0.3683 0.1531 0.030 Uiso 1 1 d R . .
H39B H 0.7857 0.3675 0.1332 0.030 Uiso 1 1 d R . .
C15 C 0.5219(4) 0.0343(2) 0.3133(2) 0.0326(8) Uani 1 1 d . . .
H15A H 0.4449 0.0145 0.2756 0.039 Uiso 1 1 d R . .
H15B H 0.5727 0.0265 0.2930 0.039 Uiso 1 1 d R . .
C42 C 0.9977(4) 0.4400(2) 0.2953(2) 0.0298(7) Uani 1 1 d . . .
H42A H 0.9841 0.4527 0.3367 0.036 Uiso 1 1 d R . .
H42B H 1.0786 0.4523 0.3130 0.036 Uiso 1 1 d R . .
C31 C 0.7203(4) 0.1493(3) 0.0196(2) 0.0341(8) Uani 1 1 d . . .
H31A H 0.7175 0.0966 0.0319 0.041 Uiso 1 1 d R . .
H31B H 0.6538 0.1589 -0.0324 0.041 Uiso 1 1 d R . .
C46 C 0.4205(4) 0.2837(3) 0.3328(3) 0.0353(8) Uani 1 1 d . . .
H46A H 0.4405 0.2422 0.3692 0.042 Uiso 1 1 d R . .
H46B H 0.4920 0.3113 0.3477 0.042 Uiso 1 1 d R . .
C41 C 0.9157(4) 0.4867(2) 0.2228(3) 0.0369(9) Uani 1 1 d . . .
H41A H 0.9267 0.5401 0.2361 0.044 Uiso 1 1 d R . .
H41B H 0.9353 0.4783 0.1835 0.044 Uiso 1 1 d R . .
C35 C 1.0225(4) 0.1146(3) 0.4820(2) 0.0345(8) Uani 1 1 d . . .
H35A H 0.9534 0.1061 0.4850 0.041 Uiso 1 1 d R . .
H35B H 1.0899 0.0942 0.5289 0.041 Uiso 1 1 d R . .
C17 C 0.6879(4) 0.0219(3) 0.4535(2) 0.0370(9) Uani 1 1 d . . .
H17A H 0.7458 0.0123 0.4394 0.044 Uiso 1 1 d R . .
H17B H 0.7126 -0.0044 0.5019 0.044 Uiso 1 1 d R . .
C16 C 0.5711(5) -0.0082(2) 0.3902(3) 0.0385(10) Uani 1 1 d . . .
H16A H 0.5161 -0.0041 0.4075 0.046 Uiso 1 1 d R . .
H16B H 0.5789 -0.0613 0.3817 0.046 Uiso 1 1 d R . .
C18 C 0.6821(4) 0.1054(3) 0.4646(2) 0.0337(8) Uani 1 1 d . . .
H18A H 0.7600 0.1241 0.5024 0.040 Uiso 1 1 d R . .
H18B H 0.6321 0.1141 0.4853 0.040 Uiso 1 1 d R . .
C30 C 0.8326(5) 0.1639(3) 0.0213(3) 0.0390(10) Uani 1 1 d . . .
H30A H 0.8324 0.2150 0.0039 0.047 Uiso 1 1 d R . .
H30B H 0.8376 0.1292 -0.0141 0.047 Uiso 1 1 d R . .
C22 C 0.1772(4) 0.0297(3) 0.1039(3) 0.0421(11) Uani 1 1 d . . .
H22A H 0.1090 0.0171 0.1067 0.051 Uiso 1 1 d R . .
H22B H 0.2266 -0.0148 0.1183 0.051 Uiso 1 1 d R . .
C23 C 0.1371(4) 0.0528(3) 0.0206(3) 0.0381(9) Uani 1 1 d . . .
H23A H 0.1008 0.0098 -0.0137 0.046 Uiso 1 1 d R . .
H23B H 0.0787 0.0926 0.0036 0.046 Uiso 1 1 d R . .
C24 C 0.2388(4) 0.0810(3) 0.0142(2) 0.0358(9) Uani 1 1 d . . .
H24A H 0.2092 0.1002 -0.0380 0.043 Uiso 1 1 d R . .
H24B H 0.2907 0.0389 0.0227 0.043 Uiso 1 1 d R . .
C29 C 0.9383(4) 0.1533(3) 0.1029(3) 0.0403(10) Uani 1 1 d . . .
H29A H 1.0094 0.1650 0.1033 0.048 Uiso 1 1 d R . .
H29B H 0.9425 0.1007 0.1180 0.048 Uiso 1 1 d R . .
C40 C 0.7880(4) 0.4654(2) 0.1897(3) 0.0357(9) Uani 1 1 d . . .
H40A H 0.7383 0.4937 0.1422 0.043 Uiso 1 1 d R . .
H40B H 0.7660 0.4788 0.2270 0.043 Uiso 1 1 d R . .
C48 C 0.3328(6) 0.3356(3) 0.3372(4) 0.0470(12) Uani 1 1 d . . .
H48A H 0.2639 0.3069 0.3261 0.056 Uiso 1 1 d R . .
H48B H 0.3683 0.3560 0.3895 0.056 Uiso 1 1 d R . .
C50 C 0.2944(6) 0.4001(3) 0.2787(4) 0.0518(14) Uani 1 1 d . . .
H50A H 0.3620 0.4315 0.2923 0.062 Uiso 1 1 d R . .
H50B H 0.2366 0.4312 0.2810 0.062 Uiso 1 1 d R . .
C49 C 0.2463(7) 0.3708(4) 0.1982(3) 0.069(2) Uani 1 1 d . . .
H49A H 0.2273 0.4128 0.1626 0.082 Uiso 1 1 d R . .
H49B H 0.1739 0.3442 0.1828 0.082 Uiso 1 1 d R . .


_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
Au1 C13 1.921(3) . ?
Au1 Cl47 2.2630(10) . ?
Ru2 C13 1.664(3) . ?
Ru2 Cl7 2.3400(8) . ?
Ru2 Cl5 2.3522(9) . ?
Ru2 P3 2.4197(9) . ?
Ru2 P4 2.4332(9) . ?
P3 C20 1.846(3) . ?
P3 C44 1.855(4) . ?
P3 C14 1.855(3) . ?
P4 C38 1.840(3) . ?
P4 C27 1.851(3) . ?
P4 C32 1.853(3) . ?
C32 C33 1.534(5) . ?
C32 C37 1.538(5) . ?
C32 H32 0.9800 . ?
C27 C28 1.531(5) . ?
C27 C26 1.540(5) . ?
C27 H27 0.9800 . ?
C14 C15 1.523(5) . ?
C14 C19 1.548(5) . ?
C14 H14 0.9800 . ?
C38 C39 1.527(4) . ?
C38 C43 1.538(4) . ?
C38 H38 0.9800 . ?
C19 C18 1.526(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.520(5) . ?
C20 C21 1.535(5) . ?
C20 H20 0.9800 . ?
C33 C34 1.529(5) . ?
C33 H33A 0.9701 . ?
C33 H33B 0.9701 . ?
C36 C35 1.522(6) . ?
C36 C37 1.526(5) . ?
C36 H36A 0.9701 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9699 . ?
C37 H37B 0.9700 . ?
C43 C42 1.530(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C26 C31 1.535(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C25 C24 1.535(5) . ?
C25 H25A 0.9701 . ?
C25 H25B 0.9701 . ?
C44 C45 1.536(5) . ?
C44 C46 1.547(6) . ?
C44 H44 0.9800 . ?
C21 C22 1.532(6) . ?
C21 H21A 0.9701 . ?
C21 H21B 0.9701 . ?
C34 C35 1.529(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C45 C49 1.550(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C28 C29 1.526(6) . ?
C28 H28A 0.9701 . ?
C28 H28B 0.9699 . ?
C39 C40 1.527(5) . ?
C39 H39A 0.9701 . ?
C39 H39B 0.9700 . ?
C15 C16 1.526(6) . ?
C15 H15A 0.9701 . ?
C15 H15B 0.9701 . ?
C42 C41 1.528(6) . ?
C42 H42A 0.9702 . ?
C42 H42B 0.9700 . ?
C31 C30 1.509(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9701 . ?
C46 C48 1.530(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C41 C40 1.521(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9699 . ?
C35 H35A 0.9699 . ?
C35 H35B 0.9699 . ?
C17 C16 1.503(7) . ?
C17 C18 1.503(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9699 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9699 . ?
C18 H18B 0.9699 . ?
C30 C29 1.516(7) . ?
C30 H30A 0.9699 . ?
C30 H30B 0.9700 . ?
C22 C23 1.527(7) . ?
C22 H22A 0.9699 . ?
C22 H22B 0.9700 . ?
C23 C24 1.519(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9699 . ?
C24 H24B 0.9700 . ?
C29 H29A 0.9699 . ?
C29 H29B 0.9699 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9702 . ?
C48 C50 1.523(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C50 C49 1.491(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9699 . ?
C49 H49A 0.9701 . ?
C49 H49B 0.9700 . ?

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
C13 Au1 Cl47 177.27(10) . . ?
C13 Ru2 Cl7 101.95(11) . . ?
C13 Ru2 Cl5 99.99(11) . . ?
Cl7 Ru2 Cl5 158.06(3) . . ?
C13 Ru2 P3 96.92(12) . . ?
Cl7 Ru2 P3 85.90(3) . . ?
Cl5 Ru2 P3 92.01(3) . . ?
C13 Ru2 P4 98.67(12) . . ?
Cl7 Ru2 P4 86.98(3) . . ?
Cl5 Ru2 P4 89.22(3) . . ?
P3 Ru2 P4 163.90(3) . . ?
C20 P3 C44 107.90(16) . . ?
C20 P3 C14 104.06(15) . . ?
C44 P3 C14 103.76(16) . . ?
C20 P3 Ru2 112.32(12) . . ?
C44 P3 Ru2 118.21(13) . . ?
C14 P3 Ru2 109.37(10) . . ?
C38 P4 C27 111.87(14) . . ?
C38 P4 C32 104.28(14) . . ?
C27 P4 C32 104.53(14) . . ?
C38 P4 Ru2 111.79(10) . . ?
C27 P4 Ru2 112.60(11) . . ?
C32 P4 Ru2 111.22(10) . . ?
C33 C32 C37 109.8(3) . . ?
C33 C32 P4 113.4(2) . . ?
C37 C32 P4 111.7(2) . . ?
C33 C32 H32 107.2 . . ?
C37 C32 H32 107.2 . . ?
P4 C32 H32 107.2 . . ?
C28 C27 C26 110.0(3) . . ?
C28 C27 P4 114.9(2) . . ?
C26 C27 P4 114.0(2) . . ?
C28 C27 H27 105.7 . . ?
C26 C27 H27 105.5 . . ?
P4 C27 H27 105.6 . . ?
C15 C14 C19 109.5(3) . . ?
C15 C14 P3 116.2(2) . . ?
C19 C14 P3 109.2(2) . . ?
C15 C14 H14 107.3 . . ?
C19 C14 H14 107.2 . . ?
P3 C14 H14 107.2 . . ?
C39 C38 C43 109.9(3) . . ?
C39 C38 P4 112.5(2) . . ?
C43 C38 P4 118.3(2) . . ?
C39 C38 H38 104.9 . . ?
C43 C38 H38 105.1 . . ?
P4 C38 H38 105.0 . . ?
Ru2 C13 Au1 175.4(2) . . ?
C18 C19 C14 111.3(3) . . ?
C18 C19 H19A 109.4 . . ?
C14 C19 H19A 109.2 . . ?
C18 C19 H19B 109.3 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C25 C20 C21 109.4(3) . . ?
C25 C20 P3 116.2(2) . . ?
C21 C20 P3 112.6(3) . . ?
C25 C20 H20 105.9 . . ?
C21 C20 H20 106.3 . . ?
P3 C20 H20 105.9 . . ?
C34 C33 C32 110.9(3) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C35 C36 C37 111.3(3) . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C32 110.8(3) . . ?
C36 C37 H37A 109.6 . . ?
C32 C37 H37A 109.6 . . ?
C36 C37 H37B 109.4 . . ?
C32 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C42 C43 C38 109.6(3) . . ?
C42 C43 H43A 109.8 . . ?
C38 C43 H43A 109.9 . . ?
C42 C43 H43B 109.6 . . ?
C38 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C31 C26 C27 110.1(3) . . ?
C31 C26 H26A 109.8 . . ?
C27 C26 H26A 109.6 . . ?
C31 C26 H26B 109.5 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C20 C25 C24 110.4(3) . . ?
C20 C25 H25A 109.6 . . ?
C24 C25 H25A 109.8 . . ?
C20 C25 H25B 109.6 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.1 . . ?
C45 C44 C46 111.0(3) . . ?
C45 C44 P3 112.0(3) . . ?
C46 C44 P3 116.4(3) . . ?
C45 C44 H44 105.4 . . ?
C46 C44 H44 105.6 . . ?
P3 C44 H44 105.5 . . ?
C22 C21 C20 109.4(4) . . ?
C22 C21 H21A 109.8 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.2 . . ?
C33 C34 C35 111.1(3) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.7 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C44 C45 C49 109.6(4) . . ?
C44 C45 H45A 109.9 . . ?
C49 C45 H45A 110.5 . . ?
C44 C45 H45B 109.6 . . ?
C49 C45 H45B 109.0 . . ?
H45A C45 H45B 108.2 . . ?
C29 C28 C27 110.7(4) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C40 C39 C38 109.9(3) . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39A 109.9 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C14 C15 C16 110.8(3) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C41 C42 C43 111.1(3) . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C30 C31 C26 111.8(4) . . ?
C30 C31 H31A 109.3 . . ?
C26 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C26 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C48 C46 C44 110.6(4) . . ?
C48 C46 H46A 108.9 . . ?
C44 C46 H46A 109.3 . . ?
C48 C46 H46B 110.1 . . ?
C44 C46 H46B 109.8 . . ?
H46A C46 H46B 108.1 . . ?
C40 C41 C42 111.2(3) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.2 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C36 C35 C34 110.1(3) . . ?
C36 C35 H35A 109.8 . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.2 . . ?
C16 C17 C18 111.2(4) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.1 . . ?
C17 C16 C15 113.0(4) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.8 . . ?
C17 C18 C19 112.2(3) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C31 C30 C29 110.7(4) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C23 C22 C21 111.1(4) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.7(3) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 112.0(4) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.9 . . ?
C30 C29 C28 111.7(3) . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.9 . . ?
C41 C40 C39 111.3(4) . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 108.0 . . ?
C50 C48 C46 111.1(4) . . ?
C50 C48 H48A 108.7 . . ?
C46 C48 H48A 109.8 . . ?
C50 C48 H48B 109.7 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
C49 C50 C48 111.1(5) . . ?
C49 C50 H50A 108.2 . . ?
C48 C50 H50A 109.0 . . ?
C49 C50 H50B 110.5 . . ?
C48 C50 H50B 109.8 . . ?
H50A C50 H50B 108.1 . . ?
C50 C49 C45 114.6(5) . . ?
C50 C49 H49A 109.6 . . ?
C45 C49 H49A 108.9 . . ?
C50 C49 H49B 107.6 . . ?
C45 C49 H49B 108.3 . . ?
H49A C49 H49B 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        39.98
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         4.009
_refine_diff_density_min         -3.353
_refine_diff_density_rms         0.209



