#------------------------------------------------------------------------------
#$Date: 2016-01-27 05:30:47 +0200 (Wed, 27 Jan 2016) $
#$Revision: 175130 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/86/7118640.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7118640
loop_
_publ_author_name
'Reinholdt, Anders'
'Herbst, Konrad'
'Bendix, Jesper'
_publ_section_title
;
 Delivering carbide ligands to sulfide-rich clusters.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2015
_journal_page_last               2018
_journal_paper_doi               10.1039/c5cc08918b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C43 H78 Cl2 Cu P2 Ru S3, C H Cl3, B F4, 1.5(C2 H5 O0.5)'
_chemical_formula_sum            'C47 H86.5 B Cl5 Cu F4 O0.75 P2 Ru S3'
_chemical_formula_weight         1250.45
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-10-26 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.100(14)
_cell_angle_beta                 97.986(16)
_cell_angle_gamma                99.976(12)
_cell_formula_units_Z            2
_cell_length_a                   9.636(3)
_cell_length_b                   17.256(5)
_cell_length_c                   18.491(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      0.000
_cell_measurement_theta_min      0.000
_cell_volume                     2995.9(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_laue_measured_fraction_full 0.979
_diffrn_reflns_laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42665
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.227
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0545 before and 0.0429 after correction. The Ratio of minimum to maximum transmission is 0.9455. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       prism
_exptl_crystal_F_000             1303
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.206
_refine_diff_density_max         2.372
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         14016
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0887P)²+8.5581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11571
_reflns_number_total             14016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08918b2.cif
_cod_data_source_block           sortextsort15093214-1
_cod_original_cell_volume        2995.8(16)
_cod_original_formula_sum        'C47 H86.50 B Cl5 Cu F4 O0.75 P2 Ru S3'
_cod_database_code               7118640
_shelxl_version_number           2013-3
_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.
;
_shelx_estimated_absorpt_t_max   0.816
_shelx_estimated_absorpt_t_min   0.765
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.01
Uanis(C142) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C108) = Uanis(C109) = Uanis(C110) = Uanis(C111) = Uanis(C112) =
Uanis(C113)
Uanis(C50) = Uanis(C49) = Uanis(O2)
3. Others
 Sof(C108)=Sof(H108)=Sof(C109)=Sof(H10C)=Sof(H10D)=Sof(C110)=Sof(H11C)=
 Sof(H11D)=Sof(C111)=Sof(H11E)=Sof(H11F)=Sof(C112)=Sof(H11G)=Sof(H11H)=
 Sof(C113)=Sof(H11I)=Sof(H11J)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=FVAR(1)
 Sof(C143)=Sof(H14A)=Sof(H14B)=Sof(C142)=Sof(H14C)=Sof(H14D)=1-FVAR(2)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C42)=Sof(H42A)=Sof(H42B)=FVAR(2)
 Sof(C141)=Sof(H14E)=Sof(H14F)=Sof(C140)=Sof(H14G)=Sof(H14H)=Sof(S102)=
 Sof(C139)=Sof(H13C)=Sof(H13D)=Sof(C138)=Sof(H13E)=Sof(H13F)=1-FVAR(3)
 Sof(S2)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(3)
 Fixed Sof: O1(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 H46C(0.5) C47(0.5) H47A(0.25) H47B(0.25) H47C(0.25) H47D(0.25) O2(0.25)
 C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5) C148(0.25)
 H14I(0.25) H14J(0.25) H14K(0.25) C48(0.25) H48A(0.25) H48B(0.25) H48C(0.25)
4.a Ternary CH refined with riding coordinates:
 C26(H26), C32(H32), C8(H8), C20(H20), C14(H14), C2(H2), C44(H44), C108(H108)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C19(H19A,H19B), C23(H23A,H23B), C27(H27A,H27B), C37(H37A,
 H37B), C17(H17A,H17B), C29(H29A,H29B), C33(H33A,H33B), C3(H3A,H3B), C31(H31A,
 H31B), C7(H7A,H7B), C5(H5A,H5B), C16(H16A,H16B), C18(H18A,H18B), C28(H28A,
 H28B), C30(H30A,H30B), C36(H36A,H36B), C21(H21A,H21B), C22(H22A,H22B),
 C24(H24A,H24B), C35(H35A,H35B), C6(H6A,H6B), C34(H34A,H34B), C25(H25A,H25B),
 C4(H4A,H4B), C45(H45A,H45B), C47(H47A,H47B), C47(H47C,H47D), C49(H49A,H49B),
 C13(H13A,H13B), C9(H9A,H9B), C12(H12A,H12B), C11(H11A,H11B), C10(H10A,H10B),
 C109(H10C,H10D), C110(H11C,H11D), C111(H11E,H11F), C112(H11G,H11H), C113(H11I,
 H11J), C43(H43A,H43B), C42(H42A,H42B), C143(H14A,H14B), C142(H14C,H14D),
 C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B), C40(H40A,H40B), C141(H14E,
 H14F), C140(H14G,H14H), C139(H13C,H13D), C138(H13E,H13F)
4.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C148(H14I,H14J,H14K), C48(H48A,H48B,
 H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.33251(3) 0.69522(2) 0.74136(2) 0.01493(9) Uani 1 1 d . . . . .
Cu1 Cu 0.17224(5) 0.86426(3) 0.72526(2) 0.02176(12) Uani 1 1 d . . . . .
Cl2 Cl 0.57566(9) 0.75403(5) 0.76412(5) 0.02163(18) Uani 1 1 d . . . . .
Cl1 Cl 0.12893(10) 0.59541(5) 0.72272(5) 0.02360(19) Uani 1 1 d . . . . .
P2 P 0.36186(10) 0.67631(5) 0.61375(5) 0.01716(18) Uani 1 1 d . . . . .
P1 P 0.33211(9) 0.67444(5) 0.87102(5) 0.01504(17) Uani 1 1 d . . . . .
S1 S -0.05769(12) 0.84577(6) 0.66195(6) 0.0328(2) Uani 1 1 d . . . . .
S2 S 0.1022(11) 0.9347(8) 0.8213(7) 0.0340(16) Uani 0.604(15) 1 d . . P A 1
S3 S 0.24862(13) 0.97456(7) 0.66163(7) 0.0380(3) Uani 1 1 d . . . . .
Cl3 Cl 0.0057(3) 0.23127(17) 0.83531(12) 0.1056(8) Uani 1 1 d . . . . .
Cl5 Cl 0.2093(3) 0.27876(18) 0.74083(13) 0.1134(9) Uani 1 1 d . . . . .
Cl4 Cl -0.0034(4) 0.37558(16) 0.76415(15) 0.1310(12) Uani 1 1 d . . . . .
C15 C 0.5361(4) 0.5808(2) 0.8602(2) 0.0212(7) Uani 1 1 d . . . . .
H15A H 0.5124 0.5816 0.8064 0.025 Uiso 1 1 calc R . . . .
H15B H 0.6073 0.6285 0.8769 0.025 Uiso 1 1 calc R . . . .
C26 C 0.4773(4) 0.7590(2) 0.57677(19) 0.0205(7) Uani 1 1 d . . . . .
H26 H 0.5697 0.7673 0.6104 0.025 Uiso 1 1 calc R . . . .
F1 F 0.0973(6) 0.8944(3) 0.3231(2) 0.0964(17) Uani 1 1 d . . . . .
C19 C 0.2928(4) 0.5067(2) 0.8747(2) 0.0231(7) Uani 1 1 d . . . . .
H19A H 0.2090 0.5075 0.9000 0.028 Uiso 1 1 calc R . . . .
H19B H 0.2602 0.5037 0.8213 0.028 Uiso 1 1 calc R . . . .
C32 C 0.4547(4) 0.5920(2) 0.60393(19) 0.0209(7) Uani 1 1 d . . . . .
H32 H 0.4519 0.5812 0.5504 0.025 Uiso 1 1 calc R . . . .
C23 C -0.0545(5) 0.6511(3) 0.4409(3) 0.0395(11) Uani 1 1 d . . . . .
H23A H -0.1520 0.6277 0.4177 0.047 Uiso 1 1 calc R . . . .
H23B H -0.0211 0.6980 0.4137 0.047 Uiso 1 1 calc R . . . .
F2 F 0.2056(5) 0.9277(3) 0.4374(3) 0.1048(18) Uani 1 1 d . . . . .
C27 C 0.4232(4) 0.8367(2) 0.5804(3) 0.0311(9) Uani 1 1 d . . . . .
H27A H 0.4031 0.8470 0.6304 0.037 Uiso 1 1 calc R . . . .
H27B H 0.3334 0.8334 0.5462 0.037 Uiso 1 1 calc R . . . .
C8 C 0.4599(11) 0.7538(7) 0.9255(5) 0.0174(16) Uani 0.73(2) 1 d . . P B 1
H8 H 0.5498 0.7574 0.9035 0.021 Uiso 0.73(2) 1 calc R . P B 1
C37 C 0.3779(4) 0.5169(2) 0.6346(2) 0.0271(8) Uani 1 1 d . . . . .
H37A H 0.3767 0.5257 0.6875 0.032 Uiso 1 1 calc R . . . .
H37B H 0.2781 0.5046 0.6101 0.032 Uiso 1 1 calc R . . . .
C1 C 0.2607(4) 0.7756(2) 0.73540(19) 0.0208(7) Uani 1 1 d . . . . .
C20 C 0.1883(4) 0.6480(2) 0.5549(2) 0.0236(7) Uani 1 1 d . . . . .
H20 H 0.1392 0.5999 0.5763 0.028 Uiso 1 1 calc R . . . .
C14 C 0.4013(4) 0.5826(2) 0.89521(18) 0.0164(6) Uani 1 1 d . . . . .
H14 H 0.4295 0.5848 0.9494 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4926(5) 0.4324(2) 0.8604(2) 0.0273(8) Uani 1 1 d . . . . .
H17A H 0.5355 0.3866 0.8772 0.033 Uiso 1 1 calc R . . . .
H17B H 0.4662 0.4262 0.8066 0.033 Uiso 1 1 calc R . . . .
C29 C 0.5767(4) 0.8894(2) 0.4860(2) 0.0299(9) Uani 1 1 d . . . . .
H29A H 0.6528 0.9327 0.4764 0.036 Uiso 1 1 calc R . . . .
H29B H 0.4937 0.8885 0.4477 0.036 Uiso 1 1 calc R . . . .
C33 C 0.6119(4) 0.6087(2) 0.6380(2) 0.0275(8) Uani 1 1 d . . . . .
H33A H 0.6616 0.6558 0.6163 0.033 Uiso 1 1 calc R . . . .
H33B H 0.6190 0.6201 0.6912 0.033 Uiso 1 1 calc R . . . .
C3 C 0.0621(4) 0.7194(3) 0.8748(2) 0.0281(8) Uani 1 1 d . . . . .
H3A H 0.1021 0.7705 0.9015 0.034 Uiso 1 1 calc R . . . .
H3B H 0.0625 0.7272 0.8220 0.034 Uiso 1 1 calc R . . . .
C31 C 0.5151(6) 0.7441(3) 0.5009(2) 0.0406(11) Uani 1 1 d . . . . .
H31A H 0.4288 0.7396 0.4641 0.049 Uiso 1 1 calc R . . . .
H31B H 0.5513 0.6939 0.4993 0.049 Uiso 1 1 calc R . . . .
F4 F 0.1975(4) 0.80719(19) 0.3889(2) 0.0650(10) Uani 1 1 d . . . . .
C7 C 0.1503(4) 0.6432(2) 0.9814(2) 0.0257(8) Uani 1 1 d . . . . .
H7A H 0.2089 0.6030 0.9968 0.031 Uiso 1 1 calc R . . . .
H7B H 0.1909 0.6925 1.0109 0.031 Uiso 1 1 calc R . . . .
C5 C -0.0962(5) 0.6741(3) 0.9697(2) 0.0332(9) Uani 1 1 d . . . . .
H5A H -0.0642 0.7235 1.0002 0.040 Uiso 1 1 calc R . . . .
H5B H -0.1957 0.6532 0.9763 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6006(4) 0.5076(2) 0.8799(2) 0.0264(8) Uani 1 1 d . . . . .
H16A H 0.6829 0.5067 0.8535 0.032 Uiso 1 1 calc R . . . .
H16B H 0.6356 0.5103 0.9330 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3589(4) 0.4345(2) 0.8961(2) 0.0240(7) Uani 1 1 d . . . . .
H18A H 0.2882 0.3862 0.8808 0.029 Uiso 1 1 calc R . . . .
H18B H 0.3841 0.4354 0.9499 0.029 Uiso 1 1 calc R . . . .
C28 C 0.5343(5) 0.9042(2) 0.5601(3) 0.0319(9) Uani 1 1 d . . . . .
H28A H 0.4953 0.9537 0.5598 0.038 Uiso 1 1 calc R . . . .
H28B H 0.6199 0.9111 0.5976 0.038 Uiso 1 1 calc R . . . .
C2 C 0.1541(4) 0.6581(2) 0.89980(19) 0.0191(7) Uani 1 1 d . . . . .
H2 H 0.1033 0.6078 0.8736 0.023 Uiso 1 1 calc R . . . .
F3 F -0.0020(5) 0.8522(3) 0.4190(3) 0.0988(16) Uani 1 1 d . . . . .
C30 C 0.6290(5) 0.8119(3) 0.4825(3) 0.0371(10) Uani 1 1 d . . . . .
H30A H 0.7173 0.8144 0.5176 0.045 Uiso 1 1 calc R . . . .
H30B H 0.6514 0.8021 0.4328 0.045 Uiso 1 1 calc R . . . .
C36 C 0.4522(5) 0.4471(2) 0.6226(2) 0.0321(9) Uani 1 1 d . . . . .
H36A H 0.4035 0.4002 0.6449 0.039 Uiso 1 1 calc R . . . .
H36B H 0.4445 0.4349 0.5695 0.039 Uiso 1 1 calc R . . . .
C21 C 0.0918(4) 0.7087(3) 0.5584(2) 0.0330(9) Uani 1 1 d . . . . .
H21A H 0.1314 0.7571 0.5350 0.040 Uiso 1 1 calc R . . . .
H21B H 0.0871 0.7226 0.6100 0.040 Uiso 1 1 calc R . . . .
C22 C -0.0573(5) 0.6758(4) 0.5193(3) 0.0471(13) Uani 1 1 d . . . . .
H22A H -0.0994 0.6298 0.5452 0.057 Uiso 1 1 calc R . . . .
H22B H -0.1181 0.7163 0.5207 0.057 Uiso 1 1 calc R . . . .
C24 C 0.0421(7) 0.5924(3) 0.4368(3) 0.0524(14) Uani 1 1 d . . . . .
H24A H 0.0460 0.5791 0.3849 0.063 Uiso 1 1 calc R . . . .
H24B H 0.0031 0.5435 0.4597 0.063 Uiso 1 1 calc R . . . .
C35 C 0.6077(5) 0.4641(3) 0.6555(2) 0.0297(9) Uani 1 1 d . . . . .
H35A H 0.6536 0.4191 0.6442 0.036 Uiso 1 1 calc R . . . .
H35B H 0.6158 0.4706 0.7093 0.036 Uiso 1 1 calc R . . . .
C6 C -0.0028(5) 0.6149(3) 0.9949(2) 0.0314(9) Uani 1 1 d . . . . .
H6A H -0.0409 0.5637 0.9682 0.038 Uiso 1 1 calc R . . . .
H6B H -0.0042 0.6070 1.0477 0.038 Uiso 1 1 calc R . . . .
C34 C 0.6837(5) 0.5388(2) 0.6251(2) 0.0300(9) Uani 1 1 d . . . . .
H34A H 0.7840 0.5505 0.6490 0.036 Uiso 1 1 calc R . . . .
H34B H 0.6835 0.5302 0.5720 0.036 Uiso 1 1 calc R . . . .
B1 B 0.1293(7) 0.8722(3) 0.3932(3) 0.0444(14) Uani 1 1 d . . . . .
C25 C 0.1925(5) 0.6242(3) 0.4753(2) 0.0413(11) Uani 1 1 d . . . . .
H25A H 0.2352 0.6704 0.4500 0.050 Uiso 1 1 calc R . . . .
H25B H 0.2524 0.5832 0.4735 0.050 Uiso 1 1 calc R . . . .
C44 C 0.0343(9) 0.2790(5) 0.7568(4) 0.079(2) Uani 1 1 d . . . . .
H44 H -0.0324 0.2497 0.7150 0.095 Uiso 1 1 calc R . . . .
C4 C -0.0902(4) 0.6919(3) 0.8895(2) 0.0338(10) Uani 1 1 d . . . . .
H4A H -0.1329 0.6438 0.8587 0.041 Uiso 1 1 calc R . . . .
H4B H -0.1473 0.7332 0.8757 0.041 Uiso 1 1 calc R . . . .
O1 O 0.4186(7) 0.8849(4) 0.2161(4) 0.0452(17) Uani 0.5 1 d . . P E .
C45 C 0.3926(10) 0.9599(8) 0.2483(7) 0.053(3) Uani 0.5 1 d . . P . .
H45A H 0.2900 0.9539 0.2524 0.064 Uiso 0.5 1 calc R . P . .
H45B H 0.4456 0.9679 0.2985 0.064 Uiso 0.5 1 calc R . P . .
C46 C 0.4286(11) 1.0244(7) 0.2123(8) 0.057(3) Uani 0.5 1 d . . P . .
H46A H 0.5223 1.0247 0.1973 0.086 Uiso 0.5 1 calc GR . P . .
H46B H 0.4323 1.0710 0.2441 0.086 Uiso 0.5 1 calc GR . P . .
H46C H 0.3578 1.0250 0.1689 0.086 Uiso 0.5 1 calc GR . P . .
C47 C 0.3927(16) 0.8213(8) 0.2611(8) 0.068(4) Uani 0.5 1 d . . P . .
H47A H 0.2974 0.7929 0.2392 0.081 Uiso 0.25 1 calc R . P C 1
H47B H 0.3780 0.8462 0.3074 0.081 Uiso 0.25 1 calc R . P C 1
H47C H 0.4631 0.8271 0.3061 0.081 Uiso 0.25 1 calc R . P D 2
H47D H 0.2953 0.8142 0.2743 0.081 Uiso 0.25 1 calc R . P D 2
O2 O 0.0507(16) 0.9923(9) 0.0168(7) 0.0470(16) Uani 0.25 1 d . . P . .
C49 C 0.0515(13) 0.9121(6) 0.0268(6) 0.0470(16) Uani 0.5 1 d . . P . .
H49A H -0.0214 0.8914 0.0577 0.056 Uiso 0.5 1 calc R . P . .
H49B H 0.0269 0.8829 -0.0212 0.056 Uiso 0.5 1 calc R . P . .
C50 C 0.1766(12) 0.9009(6) 0.0579(5) 0.0470(16) Uani 0.5 1 d . . P . .
H50A H 0.2491 0.9224 0.0278 0.071 Uiso 0.5 1 calc GR . P . .
H50B H 0.1755 0.8443 0.0627 0.071 Uiso 0.5 1 calc GR . P . .
H50C H 0.1989 0.9276 0.1065 0.071 Uiso 0.5 1 calc GR . P . .
C148 C 0.472(2) 0.7563(13) 0.2857(12) 0.044(4) Uiso 0.25 1 d . . P E 1
H14I H 0.4074 0.7054 0.2769 0.065 Uiso 0.25 1 calc GR . P E 1
H14J H 0.5080 0.7644 0.3380 0.065 Uiso 0.25 1 calc GR . P E 1
H14K H 0.5520 0.7567 0.2581 0.065 Uiso 0.25 1 calc GR . P E 1
C48 C 0.4084(19) 0.7623(11) 0.2161(10) 0.033(4) Uiso 0.25 1 d . . P E 2
H48A H 0.3185 0.7249 0.2058 0.050 Uiso 0.25 1 calc GR . P E 2
H48B H 0.4832 0.7353 0.2394 0.050 Uiso 0.25 1 calc GR . P E 2
H48C H 0.4351 0.7838 0.1703 0.050 Uiso 0.25 1 calc GR . P E 2
C13 C 0.5037(10) 0.7380(7) 1.0094(4) 0.0272(18) Uani 0.73(2) 1 d . . P B 1
H13A H 0.4216 0.7383 1.0361 0.033 Uiso 0.73(2) 1 calc R . P B 1
H13B H 0.5326 0.6857 1.0139 0.033 Uiso 0.73(2) 1 calc R . P B 1
C9 C 0.4170(10) 0.8339(5) 0.9159(5) 0.030(2) Uani 0.73(2) 1 d . . P B 1
H9A H 0.3328 0.8363 0.9405 0.037 Uiso 0.73(2) 1 calc R . P B 1
H9B H 0.3907 0.8419 0.8632 0.037 Uiso 0.73(2) 1 calc R . P B 1
C12 C 0.6251(15) 0.8012(5) 1.0412(7) 0.029(2) Uani 0.73(2) 1 d . . P B 1
H12A H 0.7111 0.7948 1.0197 0.035 Uiso 0.73(2) 1 calc R . P B 1
H12B H 0.6455 0.7951 1.0946 0.035 Uiso 0.73(2) 1 calc R . P B 1
C11 C 0.5917(12) 0.8877(5) 1.0266(7) 0.047(3) Uani 0.73(2) 1 d . . P B 1
H11A H 0.5185 0.8977 1.0564 0.057 Uiso 0.73(2) 1 calc R . P B 1
H11B H 0.6792 0.9267 1.0429 0.057 Uiso 0.73(2) 1 calc R . P B 1
C10 C 0.5408(13) 0.8994(4) 0.9486(6) 0.046(3) Uani 0.73(2) 1 d . . P B 1
H10A H 0.6207 0.9007 0.9201 0.055 Uiso 0.73(2) 1 calc R . P B 1
H10B H 0.5090 0.9510 0.9446 0.055 Uiso 0.73(2) 1 calc R . P B 1
C108 C 0.444(5) 0.750(2) 0.936(2) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H108 H 0.5219 0.7658 0.9064 0.038 Uiso 0.27(2) 1 calc R . P B 2
C109 C 0.386(4) 0.8264(17) 0.9325(16) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H10C H 0.3657 0.8394 0.8806 0.038 Uiso 0.27(2) 1 calc R . P B 2
H10D H 0.2945 0.8187 0.9526 0.038 Uiso 0.27(2) 1 calc R . P B 2
C110 C 0.486(3) 0.8947(10) 0.9738(13) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H11C H 0.5648 0.9127 0.9454 0.038 Uiso 0.27(2) 1 calc R . P B 2
H11D H 0.4346 0.9390 0.9787 0.038 Uiso 0.27(2) 1 calc R . P B 2
C111 C 0.547(3) 0.8741(12) 1.0477(12) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H11E H 0.6082 0.9207 1.0744 0.038 Uiso 0.27(2) 1 calc R . P B 2
H11F H 0.4702 0.8536 1.0764 0.038 Uiso 0.27(2) 1 calc R . P B 2
C112 C 0.626(5) 0.817(2) 1.036(2) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H11G H 0.6753 0.8030 1.0829 0.038 Uiso 0.27(2) 1 calc R . P B 2
H11H H 0.6987 0.8374 1.0047 0.038 Uiso 0.27(2) 1 calc R . P B 2
C113 C 0.523(4) 0.7395(16) 0.9958(18) 0.032(3) Uani 0.27(2) 1 d . U P B 2
H11I H 0.5830 0.7009 0.9849 0.038 Uiso 0.27(2) 1 calc R . P B 2
H11J H 0.4605 0.7155 1.0307 0.038 Uiso 0.27(2) 1 calc R . P B 2
C43 C -0.0183(13) 0.9092(10) 0.5869(6) 0.045(3) Uani 0.63(3) 1 d . . P A 1
H43A H 0.0237 0.8797 0.5516 0.053 Uiso 0.63(3) 1 calc R . P A 1
H43B H -0.1091 0.9209 0.5613 0.053 Uiso 0.63(3) 1 calc R . P A 1
C42 C 0.0806(12) 0.9854(8) 0.6086(8) 0.049(3) Uani 0.63(3) 1 d . . P A 1
H42A H 0.0324 1.0187 0.6375 0.059 Uiso 0.63(3) 1 calc R . P A 1
H42B H 0.1002 1.0133 0.5638 0.059 Uiso 0.63(3) 1 calc R . P A 1
C143 C -0.042(2) 0.9330(12) 0.6066(12) 0.036(4) Uani 0.37(3) 1 d . . P A 2
H14A H -0.1118 0.9217 0.5616 0.043 Uiso 0.37(3) 1 calc R . P A 2
H14B H -0.0669 0.9769 0.6343 0.043 Uiso 0.37(3) 1 calc R . P A 2
C142 C 0.1022(18) 0.9596(10) 0.5851(9) 0.031(4) Uani 0.37(3) 1 d . U P A 2
H14C H 0.1020 1.0096 0.5598 0.037 Uiso 0.37(3) 1 calc R . P A 2
H14D H 0.1202 0.9200 0.5498 0.037 Uiso 0.37(3) 1 calc R . P A 2
C38 C -0.1459(10) 0.9040(6) 0.7172(6) 0.030(2) Uani 0.604(15) 1 d . . P A 1
H38A H -0.1338 0.9587 0.7006 0.036 Uiso 0.604(15) 1 calc R . P A 1
H38B H -0.2491 0.8822 0.7103 0.036 Uiso 0.604(15) 1 calc R . P A 1
C39 C -0.0869(8) 0.9049(5) 0.7975(4) 0.030(2) Uani 0.604(15) 1 d . . P A 1
H39A H -0.1139 0.8513 0.8151 0.036 Uiso 0.604(15) 1 calc R . P A 1
H39B H -0.1340 0.9406 0.8244 0.036 Uiso 0.604(15) 1 calc R . P A 1
C41 C 0.247(3) 1.0476(15) 0.7395(14) 0.077(8) Uani 0.604(15) 1 d . . P A 1
H41A H 0.3393 1.0519 0.7721 0.093 Uiso 0.604(15) 1 calc R . P A 1
H41B H 0.2452 1.0997 0.7183 0.093 Uiso 0.604(15) 1 calc R . P A 1
C40 C 0.1303(13) 1.0328(5) 0.7867(5) 0.044(2) Uani 0.604(15) 1 d . . P A 1
H40A H 0.0403 1.0417 0.7579 0.053 Uiso 0.604(15) 1 calc R . P A 1
H40B H 0.1536 1.0716 0.8287 0.053 Uiso 0.604(15) 1 calc R . P A 1
C141 C 0.220(3) 1.0538(17) 0.7157(14) 0.032(4) Uani 0.396(15) 1 d . . P A 2
H14E H 0.2921 1.1006 0.7094 0.038 Uiso 0.396(15) 1 calc R . P A 2
H14F H 0.1251 1.0662 0.6978 0.038 Uiso 0.396(15) 1 calc R . P A 2
C140 C 0.2276(19) 1.0389(7) 0.7930(7) 0.038(4) Uani 0.396(15) 1 d . . P A 2
H14G H 0.1892 1.0807 0.8170 0.046 Uiso 0.396(15) 1 calc R . P A 2
H14H H 0.3292 1.0438 0.8140 0.046 Uiso 0.396(15) 1 calc R . P A 2
S102 S 0.1336(16) 0.9435(12) 0.8167(11) 0.0268(17) Uani 0.396(15) 1 d . . P A 2
C139 C -0.0512(13) 0.9518(10) 0.7832(7) 0.039(4) Uani 0.396(15) 1 d . . P A 2
H13C H -0.1002 0.9608 0.8255 0.046 Uiso 0.396(15) 1 calc R . P A 2
H13D H -0.0517 0.9981 0.7525 0.046 Uiso 0.396(15) 1 calc R . P A 2
C138 C -0.1261(17) 0.8852(11) 0.7427(12) 0.042(4) Uani 0.396(15) 1 d . . P A 2
H13E H -0.2224 0.8961 0.7251 0.051 Uiso 0.396(15) 1 calc R . P A 2
H13F H -0.1385 0.8421 0.7771 0.051 Uiso 0.396(15) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl2 Ru1 P2 87.80(4) .
Cl2 Ru1 P1 90.41(3) .
Cl1 Ru1 Cl2 159.01(4) .
Cl1 Ru1 P2 89.16(4) .
Cl1 Ru1 P1 85.93(3) .
P1 Ru1 P2 161.50(3) .
C1 Ru1 Cl2 99.34(13) .
C1 Ru1 Cl1 101.65(13) .
C1 Ru1 P2 99.37(12) .
C1 Ru1 P1 99.09(12) .
S1 Cu1 S2 90.7(3) .
S3 Cu1 S1 93.15(5) .
S3 Cu1 S2 95.6(3) .
C1 Cu1 S1 117.26(12) .
C1 Cu1 S2 125.8(4) .
C1 Cu1 S3 125.22(12) .
C1 Cu1 S102 126.7(5) .
S102 Cu1 S1 96.4(4) .
S102 Cu1 S3 89.8(4) .
C26 P2 Ru1 114.95(12) .
C32 P2 Ru1 109.54(12) .
C32 P2 C26 103.43(17) .
C20 P2 Ru1 111.49(13) .
C20 P2 C26 111.79(17) .
C20 P2 C32 104.80(17) .
C8 P1 Ru1 109.9(3) .
C8 P1 C14 104.6(4) .
C14 P1 Ru1 109.78(11) .
C2 P1 Ru1 114.60(12) .
C2 P1 C8 113.4(3) .
C2 P1 C14 103.85(16) .
C2 P1 C108 105.8(13) .
C108 P1 Ru1 117.6(13) .
C108 P1 C14 103.8(13) .
C43 S1 Cu1 97.1(4) .
C143 S1 Cu1 99.4(5) .
C143 S1 C138 100.2(11) .
C38 S1 Cu1 102.5(3) .
C38 S1 C43 103.3(7) .
C138 S1 Cu1 91.3(6) .
C39 S2 Cu1 97.9(6) .
C39 S2 C40 101.7(8) .
C40 S2 Cu1 99.5(5) .
C42 S3 Cu1 99.6(3) .
C42 S3 C41 97.7(10) .
C142 S3 Cu1 98.0(4) .
C41 S3 Cu1 94.8(7) .
C141 S3 Cu1 104.0(8) .
C141 S3 C142 105.7(11) .
H15A C15 H15B 107.9 .
C14 C15 H15A 109.3 .
C14 C15 H15B 109.3 .
C16 C15 H15A 109.3 .
C16 C15 H15B 109.3 .
C16 C15 C14 111.8(3) .
P2 C26 H26 105.4 .
C27 C26 P2 113.2(3) .
C27 C26 H26 105.4 .
C27 C26 C31 110.2(3) .
C31 C26 P2 116.1(3) .
C31 C26 H26 105.4 .
H19A C19 H19B 108.1 .
C14 C19 H19A 109.5 .
C14 C19 H19B 109.5 .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
C18 C19 C14 110.6(3) .
P2 C32 H32 107.1 .
C37 C32 P2 111.8(3) .
C37 C32 H32 107.1 .
C33 C32 P2 113.6(3) .
C33 C32 H32 107.1 .
C33 C32 C37 109.9(3) .
H23A C23 H23B 108.1 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
C24 C23 H23A 109.5 .
C24 C23 H23B 109.5 .
C24 C23 C22 110.7(4) .
C26 C27 H27A 109.6 .
C26 C27 H27B 109.6 .
C26 C27 C28 110.2(3) .
H27A C27 H27B 108.1 .
C28 C27 H27A 109.6 .
C28 C27 H27B 109.6 .
P1 C8 H8 105.0 .
C13 C8 P1 116.4(8) .
C13 C8 H8 105.0 .
C9 C8 P1 112.5(7) .
C9 C8 H8 105.0 .
C9 C8 C13 111.7(8) .
C32 C37 H37A 109.4 .
C32 C37 H37B 109.4 .
H37A C37 H37B 108.0 .
C36 C37 C32 111.0(3) .
C36 C37 H37A 109.4 .
C36 C37 H37B 109.4 .
Ru1 C1 Cu1 177.3(2) .
P2 C20 H20 105.4 .
C21 C20 P2 113.0(3) .
C21 C20 H20 105.4 .
C21 C20 C25 110.1(3) .
C25 C20 P2 116.5(3) .
C25 C20 H20 105.4 .
P1 C14 H14 107.5 .
C15 C14 P1 109.3(2) .
C15 C14 H14 107.5 .
C19 C14 P1 114.2(2) .
C19 C14 C15 110.5(3) .
C19 C14 H14 107.5 .
H17A C17 H17B 108.1 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
C16 C17 C18 110.6(3) .
C18 C17 H17A 109.5 .
C18 C17 H17B 109.5 .
H29A C29 H29B 108.0 .
C28 C29 H29A 109.4 .
C28 C29 H29B 109.4 .
C28 C29 C30 111.0(3) .
C30 C29 H29A 109.4 .
C30 C29 H29B 109.4 .
C32 C33 H33A 109.4 .
C32 C33 H33B 109.4 .
H33A C33 H33B 108.0 .
C34 C33 C32 111.1(3) .
C34 C33 H33A 109.4 .
C34 C33 H33B 109.4 .
H3A C3 H3B 108.2 .
C2 C3 H3A 109.7 .
C2 C3 H3B 109.7 .
C4 C3 H3A 109.7 .
C4 C3 H3B 109.7 .
C4 C3 C2 110.0(3) .
C26 C31 H31A 109.6 .
C26 C31 H31B 109.6 .
C26 C31 C30 110.3(4) .
H31A C31 H31B 108.1 .
C30 C31 H31A 109.6 .
C30 C31 H31B 109.6 .
H7A C7 H7B 108.1 .
C2 C7 H7A 109.6 .
C2 C7 H7B 109.6 .
C6 C7 H7A 109.6 .
C6 C7 H7B 109.6 .
C6 C7 C2 110.3(3) .
H5A C5 H5B 108.0 .
C6 C5 H5A 109.4 .
C6 C5 H5B 109.4 .
C6 C5 C4 111.3(3) .
C4 C5 H5A 109.4 .
C4 C5 H5B 109.4 .
C15 C16 H16A 109.3 .
C15 C16 H16B 109.3 .
C17 C16 C15 111.7(3) .
C17 C16 H16A 109.3 .
C17 C16 H16B 109.3 .
H16A C16 H16B 107.9 .
C19 C18 C17 111.5(3) .
C19 C18 H18A 109.3 .
C19 C18 H18B 109.3 .
C17 C18 H18A 109.3 .
C17 C18 H18B 109.3 .
H18A C18 H18B 108.0 .
C27 C28 H28A 109.2 .
C27 C28 H28B 109.2 .
C29 C28 C27 112.1(4) .
C29 C28 H28A 109.2 .
C29 C28 H28B 109.2 .
H28A C28 H28B 107.9 .
P1 C2 H2 104.9 .
C3 C2 P1 114.9(3) .
C3 C2 C7 110.2(3) .
C3 C2 H2 104.9 .
C7 C2 P1 115.8(3) .
C7 C2 H2 104.9 .
C29 C30 C31 110.3(4) .
C29 C30 H30A 109.6 .
C29 C30 H30B 109.6 .
C31 C30 H30A 109.6 .
C31 C30 H30B 109.6 .
H30A C30 H30B 108.1 .
C37 C36 H36A 109.3 .
C37 C36 H36B 109.3 .
H36A C36 H36B 107.9 .
C35 C36 C37 111.8(3) .
C35 C36 H36A 109.3 .
C35 C36 H36B 109.3 .
C20 C21 H21A 109.6 .
C20 C21 H21B 109.6 .
C20 C21 C22 110.2(4) .
H21A C21 H21B 108.1 .
C22 C21 H21A 109.6 .
C22 C21 H21B 109.6 .
C23 C22 C21 111.4(4) .
C23 C22 H22A 109.3 .
C23 C22 H22B 109.3 .
C21 C22 H22A 109.3 .
C21 C22 H22B 109.3 .
H22A C22 H22B 108.0 .
C23 C24 H24A 109.3 .
C23 C24 H24B 109.3 .
C23 C24 C25 111.6(4) .
H24A C24 H24B 108.0 .
C25 C24 H24A 109.3 .
C25 C24 H24B 109.3 .
C36 C35 H35A 109.6 .
C36 C35 H35B 109.6 .
C36 C35 C34 110.3(3) .
H35A C35 H35B 108.1 .
C34 C35 H35A 109.6 .
C34 C35 H35B 109.6 .
C7 C6 H6A 109.5 .
C7 C6 H6B 109.5 .
C5 C6 C7 110.8(3) .
C5 C6 H6A 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 108.1 .
C33 C34 C35 111.4(3) .
C33 C34 H34A 109.4 .
C33 C34 H34B 109.4 .
C35 C34 H34A 109.4 .
C35 C34 H34B 109.4 .
H34A C34 H34B 108.0 .
F1 B1 F4 106.5(5) .
F1 B1 F3 105.6(5) .
F2 B1 F1 114.3(6) .
F2 B1 F4 111.6(5) .
F2 B1 F3 106.8(6) .
F4 B1 F3 112.0(5) .
C20 C25 H25A 109.6 .
C20 C25 H25B 109.6 .
C24 C25 C20 110.1(4) .
C24 C25 H25A 109.6 .
C24 C25 H25B 109.6 .
H25A C25 H25B 108.1 .
Cl3 C44 Cl5 109.6(5) .
Cl3 C44 Cl4 109.5(5) .
Cl3 C44 H44 108.5 .
Cl5 C44 Cl4 112.4(4) .
Cl5 C44 H44 108.5 .
Cl4 C44 H44 108.5 .
C3 C4 C5 111.9(4) .
C3 C4 H4A 109.2 .
C3 C4 H4B 109.2 .
C5 C4 H4A 109.2 .
C5 C4 H4B 109.2 .
H4A C4 H4B 107.9 .
C47 O1 C45 112.9(9) .
O1 C45 H45A 108.2 .
O1 C45 H45B 108.2 .
H45A C45 H45B 107.3 .
C46 C45 O1 116.4(9) .
C46 C45 H45A 108.2 .
C46 C45 H45B 108.2 .
C45 C46 H46A 109.5 .
C45 C46 H46B 109.5 .
C45 C46 H46C 109.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
O1 C47 H47A 103.6 .
O1 C47 H47B 103.6 .
O1 C47 H47C 111.8 .
O1 C47 H47D 111.8 .
O1 C47 C148 134.2(13) .
H47A C47 H47B 105.3 .
H47C C47 H47D 109.5 .
C148 C47 H47A 103.6 .
C148 C47 H47B 103.6 .
C48 C47 O1 99.9(12) .
C48 C47 H47C 111.8 .
C48 C47 H47D 111.8 .
O2 O2 C49 116.3(18) 2_575
O2 C49 H49A 109.4 .
O2 C49 H49B 109.4 .
H49A C49 H49B 108.0 .
C50 C49 O2 111.0(11) .
C50 C49 H49A 109.4 .
C50 C49 H49B 109.4 .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50B 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C47 C148 H14I 109.5 .
C47 C148 H14J 109.5 .
C47 C148 H14K 109.5 .
H14I C148 H14J 109.5 .
H14I C148 H14K 109.5 .
H14J C148 H14K 109.5 .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48B 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C8 C13 H13A 109.9 .
C8 C13 H13B 109.9 .
H13A C13 H13B 108.3 .
C12 C13 C8 108.8(7) .
C12 C13 H13A 109.9 .
C12 C13 H13B 109.9 .
C8 C9 H9A 109.6 .
C8 C9 H9B 109.6 .
C8 C9 C10 110.3(7) .
H9A C9 H9B 108.1 .
C10 C9 H9A 109.6 .
C10 C9 H9B 109.6 .
C13 C12 H12A 109.1 .
C13 C12 H12B 109.1 .
C13 C12 C11 112.3(9) .
H12A C12 H12B 107.9 .
C11 C12 H12A 109.1 .
C11 C12 H12B 109.1 .
C12 C11 H11A 108.9 .
C12 C11 H11B 108.9 .
H11A C11 H11B 107.7 .
C10 C11 C12 113.5(7) .
C10 C11 H11A 108.9 .
C10 C11 H11B 108.9 .
C9 C10 H10A 109.2 .
C9 C10 H10B 109.2 .
C11 C10 C9 112.2(6) .
C11 C10 H10A 109.2 .
C11 C10 H10B 109.2 .
H10A C10 H10B 107.9 .
P1 C108 H108 97.3 .
C109 C108 P1 111(2) .
C109 C108 H108 97.3 .
C113 C108 P1 128(3) .
C113 C108 H108 97.3 .
C113 C108 C109 117(3) .
C108 C109 H10C 109.0 .
C108 C109 H10D 109.0 .
H10C C109 H10D 107.8 .
C110 C109 C108 113(2) .
C110 C109 H10C 109.0 .
C110 C109 H10D 109.0 .
C109 C110 H11C 109.1 .
C109 C110 H11D 109.1 .
H11C C110 H11D 107.8 .
C111 C110 C109 112.5(17) .
C111 C110 H11C 109.1 .
C111 C110 H11D 109.1 .
C110 C111 H11E 110.7 .
C110 C111 H11F 110.7 .
H11E C111 H11F 108.8 .
C112 C111 C110 105(2) .
C112 C111 H11E 110.7 .
C112 C111 H11F 110.7 .
C111 C112 H11G 109.7 .
C111 C112 H11H 109.7 .
C111 C112 C113 110(3) .
H11G C112 H11H 108.2 .
C113 C112 H11G 109.7 .
C113 C112 H11H 109.7 .
C108 C113 C112 116(3) .
C108 C113 H11I 108.2 .
C108 C113 H11J 108.2 .
C112 C113 H11I 108.2 .
C112 C113 H11J 108.2 .
H11I C113 H11J 107.3 .
S1 C43 H43A 108.4 .
S1 C43 H43B 108.4 .
H43A C43 H43B 107.5 .
C42 C43 S1 115.3(9) .
C42 C43 H43A 108.4 .
C42 C43 H43B 108.4 .
S3 C42 H42A 108.7 .
S3 C42 H42B 108.7 .
C43 C42 S3 114.1(9) .
C43 C42 H42A 108.7 .
C43 C42 H42B 108.7 .
H42A C42 H42B 107.6 .
S1 C143 H14A 108.5 .
S1 C143 H14B 108.5 .
H14A C143 H14B 107.5 .
C142 C143 S1 115.2(14) .
C142 C143 H14A 108.5 .
C142 C143 H14B 108.5 .
S3 C142 H14C 108.7 .
S3 C142 H14D 108.7 .
C143 C142 S3 114.4(14) .
C143 C142 H14C 108.7 .
C143 C142 H14D 108.7 .
H14C C142 H14D 107.6 .
S1 C38 H38A 109.2 .
S1 C38 H38B 109.2 .
H38A C38 H38B 107.9 .
C39 C38 S1 111.9(7) .
C39 C38 H38A 109.2 .
C39 C38 H38B 109.2 .
S2 C39 H39A 108.2 .
S2 C39 H39B 108.2 .
C38 C39 S2 116.6(7) .
C38 C39 H39A 108.2 .
C38 C39 H39B 108.2 .
H39A C39 H39B 107.3 .
S3 C41 H41A 107.5 .
S3 C41 H41B 107.5 .
H41A C41 H41B 107.0 .
C40 C41 S3 119.4(15) .
C40 C41 H41A 107.5 .
C40 C41 H41B 107.5 .
S2 C40 H40A 108.7 .
S2 C40 H40B 108.7 .
C41 C40 S2 114.1(12) .
C41 C40 H40A 108.7 .
C41 C40 H40B 108.7 .
H40A C40 H40B 107.6 .
S3 C141 H14E 108.7 .
S3 C141 H14F 108.7 .
H14E C141 H14F 107.6 .
C140 C141 S3 114.0(17) .
C140 C141 H14E 108.7 .
C140 C141 H14F 108.7 .
C141 C140 H14G 108.1 .
C141 C140 H14H 108.1 .
C141 C140 S102 116.6(16) .
H14G C140 H14H 107.3 .
S102 C140 H14G 108.1 .
S102 C140 H14H 108.1 .
C140 S102 Cu1 100.9(8) .
C140 S102 C139 100.8(12) .
C139 S102 Cu1 98.9(10) .
S102 C139 H13C 109.0 .
S102 C139 H13D 109.0 .
H13C C139 H13D 107.8 .
C138 C139 S102 112.8(13) .
C138 C139 H13C 109.0 .
C138 C139 H13D 109.0 .
S1 C138 H13E 107.0 .
S1 C138 H13F 107.0 .
C139 C138 S1 121.1(11) .
C139 C138 H13E 107.0 .
C139 C138 H13F 107.0 .
H13E C138 H13F 106.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Cl2 2.3627(11) .
Ru1 Cl1 2.3562(10) .
Ru1 P2 2.4377(12) .
Ru1 P1 2.4316(12) .
Ru1 C1 1.653(4) .
Cu1 S1 2.3239(13) .
Cu1 S2 2.371(13) .
Cu1 S3 2.3217(13) .
Cu1 C1 1.876(4) .
Cu1 S102 2.26(2) .
P2 C26 1.855(4) .
P2 C32 1.854(4) .
P2 C20 1.847(4) .
P1 C8 1.850(12) .
P1 C14 1.862(3) .
P1 C2 1.843(4) .
P1 C108 1.85(4) .
S1 C43 1.824(11) .
S1 C143 1.834(17) .
S1 C38 1.809(10) .
S1 C138 1.876(19) .
S2 C39 1.795(13) .
S2 C40 1.811(16) .
S3 C42 1.814(11) .
S3 C142 1.835(12) .
S3 C41 1.90(3) .
S3 C141 1.76(3) .
Cl3 C44 1.715(8) .
Cl5 C44 1.753(10) .
Cl4 C44 1.773(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C14 1.534(5) .
C15 C16 1.529(5) .
C26 H26 1.0000 .
C26 C27 1.524(5) .
C26 C31 1.526(5) .
F1 B1 1.368(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C14 1.532(5) .
C19 C18 1.530(5) .
C32 H32 1.0000 .
C32 C37 1.537(5) .
C32 C33 1.533(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C22 1.508(7) .
C23 C24 1.498(8) .
F2 B1 1.298(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.530(5) .
C8 H8 1.0000 .
C8 C13 1.590(14) .
C8 C9 1.517(13) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C36 1.531(6) .
C20 H20 1.0000 .
C20 C21 1.521(6) .
C20 C25 1.528(6) .
C14 H14 1.0000 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C16 1.519(6) .
C17 C18 1.532(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C28 1.512(6) .
C29 C30 1.512(6) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.522(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C2 1.533(5) .
C3 C4 1.525(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C30 1.537(6) .
F4 B1 1.402(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C2 1.540(5) .
C7 C6 1.528(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.514(6) .
C5 C4 1.528(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C2 H2 1.0000 .
F3 B1 1.403(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C35 1.514(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.523(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.526(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C34 1.527(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C44 H44 1.0000 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
O1 C45 1.490(14) .
O1 C47 1.398(13) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.326(18) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 H47C 0.9900 .
C47 H47D 0.9900 .
C47 C148 1.51(2) .
C47 C48 1.34(2) .
O2 O2 1.16(3) 2_575
O2 C49 1.400(18) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C49 C50 1.309(16) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C148 H14I 0.9800 .
C148 H14J 0.9800 .
C148 H14K 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C12 1.499(15) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.541(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C11 1.601(14) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C10 1.487(11) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C108 H108 1.0000 .
C108 C109 1.52(5) .
C108 C113 1.28(5) .
C109 H10C 0.9900 .
C109 H10D 0.9900 .
C109 C110 1.51(3) .
C110 H11C 0.9900 .
C110 H11D 0.9900 .
C110 C111 1.48(3) .
C111 H11E 0.9900 .
C111 H11F 0.9900 .
C111 C112 1.38(5) .
C112 H11G 0.9900 .
C112 H11H 0.9900 .
C112 C113 1.62(5) .
C113 H11I 0.9900 .
C113 H11J 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C42 1.50(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C143 H14A 0.9900 .
C143 H14B 0.9900 .
C143 C142 1.49(3) .
C142 H14C 0.9900 .
C142 H14D 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.514(12) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C40 1.51(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C141 H14E 0.9900 .
C141 H14F 0.9900 .
C141 C140 1.45(3) .
C140 H14G 0.9900 .
C140 H14H 0.9900 .
C140 S102 1.83(2) .
S102 C139 1.83(2) .
C139 H13C 0.9900 .
C139 H13D 0.9900 .
C139 C138 1.39(2) .
C138 H13E 0.9900 .
C138 H13F 0.9900 .
loop_
_geom_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
Ru1 P2 C26 C27 -59.6(3) .
Ru1 P2 C26 C31 171.4(3) .
Ru1 P2 C32 C37 54.9(3) .
Ru1 P2 C32 C33 -70.2(3) .
Ru1 P2 C20 C21 58.7(3) .
Ru1 P2 C20 C25 -172.4(3) .
Ru1 P1 C8 C13 -164.3(7) .
Ru1 P1 C8 C9 65.0(5) .
Ru1 P1 C14 C15 45.6(3) .
Ru1 P1 C14 C19 -78.9(3) .
Ru1 P1 C2 C3 -50.7(3) .
Ru1 P1 C2 C7 178.9(2) .
Ru1 P1 C108 C109 68(2) .
Ru1 P1 C108 C113 -138(4) .
Cu1 S1 C43 C42 -42.0(13) .
Cu1 S1 C143 C142 32(2) .
Cu1 S1 C38 C39 -32.5(8) .
Cu1 S1 C138 C139 43.0(16) .
Cu1 S2 C39 C38 -42.6(9) .
Cu1 S2 C40 C41 -29.7(14) .
Cu1 S3 C42 C43 -33.1(13) .
Cu1 S3 C142 C143 41.6(19) .
Cu1 S3 C41 C40 -38.2(17) .
Cu1 S3 C141 C140 28.2(18) .
Cu1 S102 C139 C138 30.4(15) .
P2 C26 C27 C28 171.4(3) .
P2 C26 C31 C30 -171.1(3) .
P2 C32 C37 C36 177.2(3) .
P2 C32 C33 C34 -177.4(3) .
P2 C20 C21 C22 -170.4(3) .
P2 C20 C25 C24 172.6(3) .
P1 C8 C13 C12 170.3(7) .
P1 C8 C9 C10 -167.9(6) .
P1 C108 C109 C110 -169.2(19) .
P1 C108 C113 C112 171(3) .
S1 C43 C42 S3 54.4(17) .
S1 C143 C142 S3 -53(3) .
S1 C38 C39 S2 53.9(11) .
S3 C41 C40 S2 50(2) .
S3 C141 C140 S102 -45(2) .
C26 P2 C32 C37 177.9(3) .
C26 P2 C32 C33 52.8(3) .
C26 P2 C20 C21 -71.5(3) .
C26 P2 C20 C25 57.4(4) .
C26 C27 C28 C29 55.5(5) .
C26 C31 C30 C29 -58.2(5) .
C32 P2 C26 C27 -178.9(3) .
C32 P2 C26 C31 52.1(4) .
C32 P2 C20 C21 177.1(3) .
C32 P2 C20 C25 -54.0(4) .
C32 C37 C36 C35 56.2(5) .
C32 C33 C34 C35 -57.3(5) .
C23 C24 C25 C20 56.8(6) .
C27 C26 C31 C30 58.5(5) .
C8 P1 C14 C15 -72.3(3) .
C8 P1 C14 C19 163.2(3) .
C8 P1 C2 C3 76.6(5) .
C8 P1 C2 C7 -53.8(5) .
C8 P1 C108 C109 93(11) .
C8 P1 C108 C113 -113(13) .
C8 C13 C12 C11 52.4(14) .
C8 C9 C10 C11 -55.4(9) .
C37 C32 C33 C34 56.5(4) .
C37 C36 C35 C34 -55.8(5) .
C20 P2 C26 C27 68.8(3) .
C20 P2 C26 C31 -60.2(4) .
C20 P2 C32 C37 -64.9(3) .
C20 P2 C32 C33 170.1(3) .
C20 C21 C22 C23 -57.3(6) .
C14 P1 C8 C13 -46.6(8) .
C14 P1 C8 C9 -177.2(5) .
C14 P1 C2 C3 -170.4(3) .
C14 P1 C2 C7 59.2(3) .
C14 P1 C108 C109 -170.8(19) .
C14 P1 C108 C113 -16(5) .
C14 C15 C16 C17 54.9(4) .
C14 C19 C18 C17 -57.1(4) .
C33 C32 C37 C36 -55.7(4) .
C31 C26 C27 C28 -56.7(5) .
C16 C15 C14 P1 178.4(3) .
C16 C15 C14 C19 -55.0(4) .
C16 C17 C18 C19 56.4(4) .
C18 C19 C14 P1 179.7(2) .
C18 C19 C14 C15 55.9(4) .
C18 C17 C16 C15 -54.9(4) .
C28 C29 C30 C31 56.3(5) .
C2 P1 C8 C13 65.9(9) .
C2 P1 C8 C9 -64.7(5) .
C2 P1 C14 C15 168.5(2) .
C2 P1 C14 C19 44.1(3) .
C2 P1 C108 C109 -62(2) .
C2 P1 C108 C113 93(5) .
C2 C3 C4 C5 55.9(5) .
C2 C7 C6 C5 -57.6(5) .
C30 C29 C28 C27 -55.6(5) .
C36 C35 C34 C33 56.3(5) .
C21 C20 C25 C24 -57.1(5) .
C22 C23 C24 C25 -56.2(6) .
C24 C23 C22 C21 56.4(6) .
C6 C7 C2 P1 -168.9(3) .
C6 C7 C2 C3 58.5(4) .
C6 C5 C4 C3 -55.3(5) .
C25 C20 C21 C22 57.5(5) .
C4 C3 C2 P1 169.7(3) .
C4 C3 C2 C7 -57.3(5) .
C4 C5 C6 C7 55.7(5) .
C45 O1 C47 C148 -134.1(18) .
C45 O1 C47 C48 173.5(11) .
C47 O1 C45 C46 173.4(11) .
O2 O2 C49 C50 172.6(16) 2_575
C13 C8 C9 C10 59.1(9) .
C13 C12 C11 C10 -51.2(13) .
C9 C8 C13 C12 -58.7(11) .
C12 C11 C10 C9 50.7(11) .
C108 P1 C8 C13 39(11) .
C108 P1 C8 C9 -92(11) .
C108 P1 C14 C15 -81.0(14) .
C108 P1 C14 C19 154.5(14) .
C108 P1 C2 C3 80.6(13) .
C108 P1 C2 C7 -49.8(13) .
C108 C109 C110 C111 -46(3) .
C109 C108 C113 C112 -36(5) .
C109 C110 C111 C112 63(3) .
C110 C111 C112 C113 -63(3) .
C111 C112 C113 C108 54(5) .
C113 C108 C109 C110 33(5) .
C43 S1 C143 C142 -53(3) .
C43 S1 C38 C39 -133.0(8) .
C43 S1 C138 C139 -56.0(19) .
C42 S3 C142 C143 -54(2) .
C42 S3 C41 C40 62.2(18) .
C42 S3 C141 C140 126.7(17) .
C143 S1 C43 C42 56(2) .
C143 S1 C38 C39 -130.7(9) .
C143 S1 C138 C139 -56.8(18) .
C142 S3 C42 C43 54.4(19) .
C142 S3 C41 C40 64(2) .
C142 S3 C141 C140 130.8(16) .
C38 S1 C43 C42 62.7(13) .
C38 S1 C143 C142 133.5(19) .
C38 S1 C138 C139 -84(3) .
C39 S2 C40 C41 -129.9(13) .
C41 S3 C42 C43 -129.3(14) .
C41 S3 C142 C143 -59(2) .
C41 S3 C141 C140 -26(5) .
C40 S2 C39 C38 58.9(10) .
C141 S3 C42 C43 -136.3(15) .
C141 S3 C142 C143 -65(2) .
C141 S3 C41 C40 90(6) .
C141 C140 S102 Cu1 36.8(17) .
C141 C140 S102 C139 -64.6(18) .
C140 S102 C139 C138 133.4(15) .
S102 C139 C138 S1 -54(2) .
C138 S1 C43 C42 53.6(14) .
C138 S1 C143 C142 124.9(19) .
C138 S1 C38 C39 22.0(19) .
