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#$Date: 2022-06-08 02:05:46 +0300 (Wed, 08 Jun 2022) $
#$Revision: 275891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710430.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_7710430
loop_
_publ_author_name
'Dong, Wenjing'
'Yang, Dawei'
'Mei, Tao'
'Wang, Baomin'
'Qu, Jingping'
_publ_section_title
;
 Reversible Binding of Dinitrogen on a Thiolate-Bridged Cobalt-Ruthenium
 Complex Supported by a Flexible Bidentate Phosphine Ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01534J
_journal_year                    2022
_chemical_formula_moiety
'C50 H53 Cl Co P2 Ru S3, C4 H10 O, C4 H8 O, C24 H20 B'
_chemical_formula_sum            'C82 H91 B Cl Co O2 P2 Ru S3'
_chemical_formula_weight         1472.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.809(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.460(3)
_cell_length_b                   30.325(6)
_cell_length_c                   21.269(4)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    233.0
_cell_measurement_theta_max      25.381
_cell_measurement_theta_min      2.232
_cell_volume                     7365(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      233.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.036
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1615 before and 0.0856 after correction. The Ratio of minimum to maximum transmission is 0.6877. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5126
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         12976
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0749
_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)+(0.0655P)²+19.5467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8025
_reflns_number_total             12976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01534j2.cif
_cod_data_source_block           1_CCDC2
_cod_original_cell_volume        7366(3)
_cod_database_code               7710430
_shelx_shelxl_version_number     2018/3
_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   0.927
_shelx_estimated_absorpt_t_min   0.861
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C80-C79 = C81-C80 = C82-C81
 1.45 with sigma of 0.02
 O2-C82 \\sim O2-C79
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C82 \\sim C81 \\sim C80 \\sim C79: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O2, C79, C80, C81, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C76(H76a,
 H76b), C77(H77a,H77b), C79(H79a,H79b), C80(H80a,H80b), C81(H81a,H81b),
 C82(H82a,H82b)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C56(H56), C67(H67), C66(H66), C52(H52), C68(H68), C58(H58), C55(H55),
 C74(H74), C53(H53), C65(H65), C70(H70), C72(H72), C71(H71), C64(H64), C62(H62),
  C59(H59), C54(H54), C60(H60), C61(H61), C73(H73)
5.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C75(H75a,H75b,H75c), C78(H78a,H78b,H78c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.76381(4) 0.44519(2) 0.73252(2) 0.02677(15) Uani 1 1 d . . . . .
Co1 Co 0.73525(7) 0.33179(3) 0.75902(4) 0.0319(2) Uani 1 1 d . . . . .
Cl06 Cl 0.60313(14) 0.49046(6) 0.69267(9) 0.0458(4) Uani 1 1 d . . . . .
S1 S 0.61746(14) 0.39056(5) 0.75644(9) 0.0394(4) Uani 1 1 d . . . . .
S2 S 0.87793(13) 0.38165(5) 0.75695(7) 0.0295(4) Uani 1 1 d . . . . .
S3 S 0.72116(16) 0.32872(6) 0.65496(8) 0.0434(4) Uani 1 1 d . . . . .
P04 P 0.78936(14) 0.47686(5) 0.82721(8) 0.0281(4) Uani 1 1 d . . . . .
P05 P 0.90579(14) 0.48544(5) 0.68502(8) 0.0291(4) Uani 1 1 d . . . . .
C1 C 0.6695(7) 0.2676(2) 0.7637(4) 0.0500(19) Uani 1 1 d . . . . .
C2 C 0.7953(8) 0.2669(2) 0.7727(4) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.8287(6) 0.2918(2) 0.8265(3) 0.0415(17) Uani 1 1 d . . . . .
C4 C 0.7258(6) 0.3093(2) 0.8504(3) 0.0388(16) Uani 1 1 d . . . . .
C5 C 0.6260(6) 0.2939(2) 0.8121(3) 0.0463(18) Uani 1 1 d . . . . .
C6 C 0.5924(9) 0.2429(3) 0.7141(4) 0.091(3) Uani 1 1 d . . . . .
H6A H 0.521056 0.259556 0.703718 0.136 Uiso 1 1 calc GR . . . .
H6B H 0.572939 0.214184 0.730257 0.136 Uiso 1 1 calc GR . . . .
H6C H 0.633817 0.239290 0.676468 0.136 Uiso 1 1 calc GR . . . .
C7 C 0.8741(9) 0.2412(2) 0.7337(4) 0.082(3) Uani 1 1 d . . . . .
H7A H 0.844223 0.242414 0.689700 0.123 Uiso 1 1 calc GR . . . .
H7B H 0.877044 0.210705 0.747679 0.123 Uiso 1 1 calc GR . . . .
H7C H 0.952270 0.253685 0.738431 0.123 Uiso 1 1 calc GR . . . .
C8 C 0.9502(6) 0.2969(2) 0.8559(4) 0.057(2) Uani 1 1 d . . . . .
H8A H 1.003199 0.301014 0.823129 0.085 Uiso 1 1 calc GR . . . .
H8B H 0.972465 0.270609 0.880006 0.085 Uiso 1 1 calc GR . . . .
H8C H 0.954208 0.322294 0.883637 0.085 Uiso 1 1 calc GR . . . .
C9 C 0.7173(7) 0.3341(2) 0.9110(3) 0.060(2) Uani 1 1 d . . . . .
H9A H 0.792991 0.346699 0.924666 0.090 Uiso 1 1 calc GR . . . .
H9B H 0.693466 0.314080 0.943146 0.090 Uiso 1 1 calc GR . . . .
H9C H 0.659916 0.357504 0.904369 0.090 Uiso 1 1 calc GR . . . .
C10 C 0.5019(7) 0.3017(3) 0.8236(5) 0.081(3) Uani 1 1 d . . . . .
H10A H 0.492450 0.331951 0.837184 0.122 Uiso 1 1 calc GR . . . .
H10B H 0.479441 0.281778 0.856095 0.122 Uiso 1 1 calc GR . . . .
H10C H 0.452673 0.296577 0.784925 0.122 Uiso 1 1 calc GR . . . .
C11 C 0.5330(7) 0.3802(3) 0.6815(4) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.480802 0.355052 0.685974 0.080 Uiso 1 1 calc R . . . .
H11B H 0.484456 0.406064 0.669858 0.080 Uiso 1 1 calc R . . . .
C12 C 0.6106(8) 0.3710(3) 0.6309(4) 0.076(3) Uani 1 1 d . . . . .
H12A H 0.650285 0.398224 0.620076 0.091 Uiso 1 1 calc R . . . .
H12B H 0.563254 0.360836 0.593168 0.091 Uiso 1 1 calc R . . . .
C13 C 0.8527(6) 0.3552(2) 0.6308(3) 0.0493(19) Uani 1 1 d . . . . .
H13A H 0.886862 0.336898 0.599064 0.059 Uiso 1 1 calc R . . . .
H13B H 0.832018 0.383803 0.611413 0.059 Uiso 1 1 calc R . . . .
C14 C 0.9417(5) 0.3620(2) 0.6862(3) 0.0377(16) Uani 1 1 d . . . . .
H14A H 1.000303 0.383311 0.674529 0.045 Uiso 1 1 calc R . . . .
H14B H 0.982014 0.333985 0.695965 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6842(5) 0.45934(18) 0.8831(3) 0.0268(14) Uani 1 1 d . . . . .
C16 C 0.7154(6) 0.4478(2) 0.9455(3) 0.0382(16) Uani 1 1 d . . . . .
H16 H 0.794796 0.445237 0.960224 0.046 Uiso 1 1 calc R . . . .
C17 C 0.6286(6) 0.4401(2) 0.9859(3) 0.0459(18) Uani 1 1 d . . . . .
H17 H 0.649983 0.432222 1.028089 0.055 Uiso 1 1 calc R . . . .
C18 C 0.5134(7) 0.4436(2) 0.9659(4) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.455682 0.438424 0.993890 0.065 Uiso 1 1 calc R . . . .
C19 C 0.4819(6) 0.4549(3) 0.9043(4) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.402263 0.457310 0.890013 0.066 Uiso 1 1 calc R . . . .
C20 C 0.5672(6) 0.4627(2) 0.8632(3) 0.0405(17) Uani 1 1 d . . . . .
H20 H 0.544861 0.470445 0.821099 0.049 Uiso 1 1 calc R . . . .
C21 C 0.7640(5) 0.5366(2) 0.8373(3) 0.0359(16) Uani 1 1 d . . . . .
C22 C 0.7720(7) 0.5530(2) 0.8988(3) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.797622 0.534448 0.932601 0.063 Uiso 1 1 calc R . . . .
C23 C 0.7428(8) 0.5958(3) 0.9103(5) 0.069(3) Uani 1 1 d . . . . .
H23 H 0.747844 0.606244 0.952075 0.082 Uiso 1 1 calc R . . . .
C24 C 0.7066(8) 0.6234(3) 0.8625(5) 0.075(3) Uani 1 1 d . . . . .
H24 H 0.687028 0.652831 0.870942 0.090 Uiso 1 1 calc R . . . .
C25 C 0.6989(7) 0.6080(2) 0.8013(5) 0.068(3) Uani 1 1 d . . . . .
H25 H 0.674258 0.627110 0.767906 0.082 Uiso 1 1 calc R . . . .
C26 C 0.7272(6) 0.5645(2) 0.7884(4) 0.0464(18) Uani 1 1 d . . . . .
H26 H 0.721315 0.554148 0.746585 0.056 Uiso 1 1 calc R . . . .
C27 C 0.9319(5) 0.4692(2) 0.8702(3) 0.0304(14) Uani 1 1 d . . . . .
C28 C 0.9646(5) 0.4278(2) 0.8934(3) 0.0371(16) Uani 1 1 d . . . . .
H28 H 0.910946 0.404321 0.888437 0.045 Uiso 1 1 calc R . . . .
C29 C 1.0728(6) 0.4204(3) 0.9233(3) 0.0486(19) Uani 1 1 d . . . . .
H29 H 1.092845 0.392132 0.938825 0.058 Uiso 1 1 calc R . . . .
C30 C 1.1522(7) 0.4540(3) 0.9309(3) 0.058(2) Uani 1 1 d . . . . .
H30 H 1.226362 0.448935 0.952008 0.069 Uiso 1 1 calc R . . . .
C31 C 1.1238(6) 0.4954(3) 0.9075(4) 0.061(2) Uani 1 1 d . . . . .
H31 H 1.178832 0.518449 0.911810 0.073 Uiso 1 1 calc R . . . .
C32 C 1.0132(6) 0.5028(2) 0.8777(3) 0.0404(16) Uani 1 1 d . . . . .
H32 H 0.993318 0.531097 0.862356 0.048 Uiso 1 1 calc R . . . .
C33 C 0.9049(6) 0.54587(19) 0.6781(3) 0.0328(15) Uani 1 1 d . . . . .
C34 C 0.8341(6) 0.5683(2) 0.6329(3) 0.0419(17) Uani 1 1 d . . . . .
H34 H 0.783827 0.552477 0.603857 0.050 Uiso 1 1 calc R . . . .
C35 C 0.8366(7) 0.6139(2) 0.6300(4) 0.055(2) Uani 1 1 d . . . . .
H35 H 0.788309 0.628690 0.598958 0.066 Uiso 1 1 calc R . . . .
C36 C 0.9078(9) 0.6373(2) 0.6716(4) 0.069(3) Uani 1 1 d . . . . .
H36 H 0.908950 0.668241 0.668958 0.083 Uiso 1 1 calc R . . . .
C37 C 0.9785(8) 0.6162(3) 0.7176(4) 0.063(2) Uani 1 1 d . . . . .
H37 H 1.027428 0.632578 0.746633 0.076 Uiso 1 1 calc R . . . .
C38 C 0.9770(7) 0.5702(2) 0.7209(3) 0.0487(19) Uani 1 1 d . . . . .
H38 H 1.025090 0.555561 0.752340 0.058 Uiso 1 1 calc R . . . .
C39 C 0.8827(6) 0.46773(19) 0.6015(3) 0.0331(15) Uani 1 1 d . . . . .
C40 C 0.7705(6) 0.4702(2) 0.5706(3) 0.0425(17) Uani 1 1 d . . . . .
H40 H 0.709160 0.482499 0.591480 0.051 Uiso 1 1 calc R . . . .
C41 C 0.7487(8) 0.4547(2) 0.5096(4) 0.057(2) Uani 1 1 d . . . . .
H41 H 0.673087 0.456826 0.489053 0.069 Uiso 1 1 calc R . . . .
C42 C 0.8377(9) 0.4360(3) 0.4790(4) 0.065(2) Uani 1 1 d . . . . .
H42 H 0.822433 0.425372 0.437613 0.078 Uiso 1 1 calc R . . . .
C43 C 0.9479(9) 0.4330(2) 0.5084(4) 0.061(2) Uani 1 1 d . . . . .
H43 H 1.008097 0.420166 0.487154 0.073 Uiso 1 1 calc R . . . .
C44 C 0.9718(7) 0.4487(2) 0.5697(3) 0.0457(18) Uani 1 1 d . . . . .
H44 H 1.047938 0.446422 0.589666 0.055 Uiso 1 1 calc R . . . .
C45 C 1.0635(5) 0.4765(2) 0.7038(3) 0.0344(15) Uani 1 1 d . . . . .
C46 C 1.1433(6) 0.4984(2) 0.6696(3) 0.0493(19) Uani 1 1 d . . . . .
H46 H 1.116218 0.518275 0.637796 0.059 Uiso 1 1 calc R . . . .
C47 C 1.2613(6) 0.4915(3) 0.6815(4) 0.059(2) Uani 1 1 d . . . . .
H47 H 1.314021 0.506146 0.657176 0.071 Uiso 1 1 calc R . . . .
C48 C 1.3028(6) 0.4633(3) 0.7284(4) 0.053(2) Uani 1 1 d . . . . .
H48 H 1.383795 0.458848 0.736894 0.064 Uiso 1 1 calc R . . . .
C49 C 1.2249(6) 0.4417(2) 0.7628(3) 0.0444(17) Uani 1 1 d . . . . .
H49 H 1.252729 0.422183 0.794956 0.053 Uiso 1 1 calc R . . . .
C50 C 1.1064(5) 0.4483(2) 0.7510(3) 0.0354(15) Uani 1 1 d . . . . .
H50 H 1.054103 0.433305 0.775272 0.042 Uiso 1 1 calc R . . . .
O1 O 1.2188(7) 0.6013(2) 0.8719(3) 0.091(2) Uani 1 1 d . . . . .
C75 C 1.0617(11) 0.6300(4) 0.9235(6) 0.121(4) Uani 1 1 d . . . . .
H75A H 1.001270 0.623161 0.890175 0.181 Uiso 1 1 calc GR . . . .
H75B H 1.039394 0.656082 0.945972 0.181 Uiso 1 1 calc GR . . . .
H75C H 1.070902 0.605341 0.952507 0.181 Uiso 1 1 calc GR . . . .
C76 C 1.1706(12) 0.6380(4) 0.8963(6) 0.113(4) Uani 1 1 d . . . . .
H76A H 1.157446 0.660028 0.862778 0.136 Uiso 1 1 calc R . . . .
H76B H 1.226665 0.650464 0.928879 0.136 Uiso 1 1 calc R . . . .
C77 C 1.3240(14) 0.6068(4) 0.8434(6) 0.140(6) Uani 1 1 d . . . . .
H77A H 1.381444 0.621172 0.873362 0.168 Uiso 1 1 calc R . . . .
H77B H 1.310024 0.626200 0.806716 0.168 Uiso 1 1 calc R . . . .
C78 C 1.3709(13) 0.5666(4) 0.8238(6) 0.146(6) Uani 1 1 d . . . . .
H78A H 1.318505 0.553791 0.790520 0.219 Uiso 1 1 calc GR . . . .
H78B H 1.379792 0.546406 0.859264 0.219 Uiso 1 1 calc GR . . . .
H78C H 1.446754 0.571886 0.808122 0.219 Uiso 1 1 calc GR . . . .
O2 O 0.5116(14) 0.3885(5) 0.3327(8) 0.268(5) Uani 1 1 d D U . . .
C79 C 0.4895(18) 0.3386(6) 0.3340(10) 0.244(6) Uani 1 1 d D U . . .
H79A H 0.419350 0.332183 0.355813 0.292 Uiso 1 1 calc R . . . .
H79B H 0.477740 0.326978 0.290941 0.292 Uiso 1 1 calc R . . . .
C80 C 0.5909(17) 0.3186(6) 0.3670(10) 0.240(6) Uani 1 1 d D U . . .
H80A H 0.580161 0.313604 0.411695 0.288 Uiso 1 1 calc R . . . .
H80B H 0.612429 0.290833 0.347387 0.288 Uiso 1 1 calc R . . . .
C81 C 0.6734(18) 0.3528(7) 0.3583(11) 0.254(6) Uani 1 1 d D U . . .
H81A H 0.738582 0.349633 0.390857 0.305 Uiso 1 1 calc R . . . .
H81B H 0.704949 0.348267 0.317378 0.305 Uiso 1 1 calc R . . . .
C82 C 0.6316(19) 0.3968(7) 0.3603(11) 0.256(6) Uani 1 1 d D U . . .
H82A H 0.674567 0.416840 0.334427 0.308 Uiso 1 1 calc R . . . .
H82B H 0.633230 0.408152 0.403560 0.308 Uiso 1 1 calc R . . . .
C56 C 0.2268(6) 0.3149(2) 0.6860(4) 0.0481(19) Uani 1 1 d . . . . .
H56 H 0.236113 0.343927 0.671950 0.058 Uiso 1 1 calc R . . . .
C57 C 0.0722(7) 0.2856(2) 0.5373(3) 0.0465(18) Uani 1 1 d . . . . .
C67 C 0.4204(7) 0.3770(3) 0.4966(4) 0.062(2) Uani 1 1 d . . . . .
H67 H 0.487987 0.377578 0.474398 0.074 Uiso 1 1 calc R . . . .
C69 C 0.2788(7) 0.2450(2) 0.5336(4) 0.054(2) Uani 1 1 d . . . . .
C66 C 0.3704(7) 0.4157(3) 0.5136(4) 0.066(2) Uani 1 1 d . . . . .
H66 H 0.405345 0.442851 0.504866 0.079 Uiso 1 1 calc R . . . .
C52 C 0.2089(7) 0.2383(3) 0.6678(4) 0.064(2) Uani 1 1 d . . . . .
H52 H 0.202654 0.213785 0.640681 0.077 Uiso 1 1 calc R . . . .
C68 C 0.3708(6) 0.3364(3) 0.5122(4) 0.055(2) Uani 1 1 d . . . . .
H68 H 0.407207 0.310214 0.500705 0.065 Uiso 1 1 calc R . . . .
C63 C 0.2706(6) 0.3337(2) 0.5439(3) 0.0467(18) Uani 1 1 d . . . . .
C58 C -0.0121(7) 0.2591(2) 0.5625(4) 0.057(2) Uani 1 1 d . . . . .
H58 H 0.009985 0.242646 0.598956 0.068 Uiso 1 1 calc R . . . .
C55 C 0.2233(6) 0.3075(3) 0.7494(4) 0.057(2) Uani 1 1 d . . . . .
H55 H 0.226752 0.331751 0.777054 0.068 Uiso 1 1 calc R . . . .
C74 C 0.3917(8) 0.2337(3) 0.5581(4) 0.076(3) Uani 1 1 d . . . . .
H74 H 0.425920 0.249398 0.593014 0.092 Uiso 1 1 calc R . . . .
C53 C 0.2095(7) 0.2312(3) 0.7316(4) 0.067(2) Uani 1 1 d . . . . .
H53 H 0.206183 0.202135 0.746865 0.080 Uiso 1 1 calc R . . . .
C65 C 0.2705(8) 0.4147(3) 0.5429(4) 0.064(2) Uani 1 1 d . . . . .
H65 H 0.233599 0.441140 0.553307 0.076 Uiso 1 1 calc R . . . .
C70 C 0.2340(8) 0.2205(3) 0.4827(4) 0.068(2) Uani 1 1 d . . . . .
H70 H 0.158910 0.227291 0.464032 0.082 Uiso 1 1 calc R . . . .
C72 C 0.4081(12) 0.1763(3) 0.4843(7) 0.104(5) Uani 1 1 d . . . . .
H72 H 0.450855 0.153080 0.468003 0.125 Uiso 1 1 calc R . . . .
C71 C 0.2960(11) 0.1858(3) 0.4578(5) 0.092(4) Uani 1 1 d . . . . .
H71 H 0.262377 0.169222 0.423662 0.110 Uiso 1 1 calc R . . . .
C64 C 0.2230(7) 0.3745(2) 0.5576(4) 0.054(2) Uani 1 1 d . . . . .
H64 H 0.153682 0.374718 0.578373 0.065 Uiso 1 1 calc R . . . .
C51 C 0.2171(6) 0.2808(2) 0.6411(4) 0.0517(19) Uani 1 1 d . . . . .
C62 C 0.0305(8) 0.3083(3) 0.4832(4) 0.065(2) Uani 1 1 d . . . . .
H62 H 0.083056 0.326329 0.463194 0.078 Uiso 1 1 calc R . . . .
C59 C -0.1254(8) 0.2560(3) 0.5366(5) 0.069(2) Uani 1 1 d . . . . .
H59 H -0.178608 0.237408 0.554996 0.082 Uiso 1 1 calc R . . . .
C54 C 0.2150(7) 0.2656(3) 0.7736(4) 0.067(2) Uani 1 1 d . . . . .
H54 H 0.213088 0.260836 0.817121 0.080 Uiso 1 1 calc R . . . .
C60 C -0.1609(8) 0.2799(3) 0.4842(5) 0.074(3) Uani 1 1 d . . . . .
H60 H -0.238973 0.278209 0.466834 0.088 Uiso 1 1 calc R . . . .
C61 C -0.0834(8) 0.3060(3) 0.4573(5) 0.077(3) Uani 1 1 d . . . . .
H61 H -0.107286 0.322459 0.421040 0.093 Uiso 1 1 calc R . . . .
C73 C 0.4552(10) 0.2001(4) 0.5328(5) 0.094(4) Uani 1 1 d . . . . .
H73 H 0.531858 0.194027 0.549880 0.112 Uiso 1 1 calc R . . . .
B025 B 0.2110(8) 0.2867(3) 0.5644(4) 0.050(2) Uani 1 1 d . . . . .
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'
Co Co 0.3494 0.9721 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl06 Ru1 S1 86.65(6) . . ?
S2 Ru1 Cl06 160.20(6) . . ?
S2 Ru1 S1 77.17(6) . . ?
P04 Ru1 Cl06 96.42(6) . . ?
P04 Ru1 S1 98.32(6) . . ?
P04 Ru1 S2 97.15(6) . . ?
P04 Ru1 P05 97.03(6) . . ?
P05 Ru1 Cl06 95.18(6) . . ?
P05 Ru1 S1 164.24(6) . . ?
P05 Ru1 S2 97.39(6) . . ?
S2 Co1 S1 84.32(6) . . ?
S3 Co1 S1 90.90(7) . . ?
S3 Co1 S2 90.05(7) . . ?
C1 Co1 S1 121.6(2) . . ?
C1 Co1 S2 154.0(2) . . ?
C1 Co1 S3 90.7(2) . . ?
C1 Co1 C2 40.1(3) . . ?
C1 Co1 C3 66.1(3) . . ?
C1 Co1 C5 39.8(3) . . ?
C2 Co1 S1 160.5(2) . . ?
C2 Co1 S2 114.0(2) . . ?
C2 Co1 S3 95.4(2) . . ?
C2 Co1 C3 38.9(3) . . ?
C3 Co1 S1 138.5(2) . . ?
C3 Co1 S2 94.14(19) . . ?
C3 Co1 S3 130.6(2) . . ?
C4 Co1 S1 101.94(19) . . ?
C4 Co1 S2 109.76(19) . . ?
C4 Co1 S3 157.17(18) . . ?
C4 Co1 C1 66.5(3) . . ?
C4 Co1 C2 66.6(3) . . ?
C4 Co1 C3 39.9(3) . . ?
C4 Co1 C5 40.0(3) . . ?
C5 Co1 S1 93.6(2) . . ?
C5 Co1 S2 148.6(2) . . ?
C5 Co1 S3 121.3(2) . . ?
C5 Co1 C2 67.4(3) . . ?
C5 Co1 C3 67.0(3) . . ?
Co1 S1 Ru1 97.03(6) . . ?
C11 S1 Ru1 105.0(3) . . ?
C11 S1 Co1 99.2(3) . . ?
Co1 S2 Ru1 99.44(6) . . ?
C14 S2 Ru1 109.8(2) . . ?
C14 S2 Co1 98.0(2) . . ?
C12 S3 Co1 103.9(3) . . ?
C13 S3 Co1 105.8(2) . . ?
C13 S3 C12 100.4(4) . . ?
C15 P04 Ru1 114.57(19) . . ?
C15 P04 C21 95.1(3) . . ?
C21 P04 Ru1 121.1(2) . . ?
C27 P04 Ru1 116.3(2) . . ?
C27 P04 C15 104.3(3) . . ?
C27 P04 C21 102.1(3) . . ?
C33 P05 Ru1 123.9(2) . . ?
C33 P05 C39 102.3(3) . . ?
C39 P05 Ru1 102.42(19) . . ?
C45 P05 Ru1 122.6(2) . . ?
C45 P05 C33 99.4(3) . . ?
C45 P05 C39 103.0(3) . . ?
C2 C1 Co1 70.1(4) . . ?
C2 C1 C6 127.2(8) . . ?
C5 C1 Co1 70.3(4) . . ?
C5 C1 C2 108.7(6) . . ?
C5 C1 C6 124.1(8) . . ?
C6 C1 Co1 128.0(5) . . ?
C1 C2 Co1 69.8(4) . . ?
C1 C2 C7 125.4(8) . . ?
C3 C2 Co1 70.8(4) . . ?
C3 C2 C1 107.6(6) . . ?
C3 C2 C7 126.8(8) . . ?
C7 C2 Co1 128.3(5) . . ?
C2 C3 Co1 70.3(4) . . ?
C2 C3 C4 108.4(6) . . ?
C2 C3 C8 125.6(7) . . ?
C4 C3 Co1 68.9(4) . . ?
C4 C3 C8 125.9(7) . . ?
C8 C3 Co1 129.3(5) . . ?
C3 C4 Co1 71.2(4) . . ?
C3 C4 C5 108.9(6) . . ?
C3 C4 C9 127.4(7) . . ?
C5 C4 Co1 71.0(4) . . ?
C5 C4 C9 123.2(7) . . ?
C9 C4 Co1 130.7(5) . . ?
C1 C5 Co1 70.0(4) . . ?
C1 C5 C10 127.4(8) . . ?
C4 C5 Co1 69.0(4) . . ?
C4 C5 C1 106.4(6) . . ?
C4 C5 C10 126.1(7) . . ?
C10 C5 Co1 128.7(5) . . ?
C12 C11 S1 111.2(6) . . ?
C11 C12 S3 111.8(6) . . ?
C14 C13 S3 111.1(5) . . ?
C13 C14 S2 113.4(5) . . ?
C16 C15 P04 124.0(5) . . ?
C20 C15 P04 117.0(5) . . ?
C20 C15 C16 118.6(6) . . ?
C17 C16 C15 119.6(6) . . ?
C18 C17 C16 121.4(7) . . ?
C17 C18 C19 119.4(7) . . ?
C18 C19 C20 120.1(7) . . ?
C15 C20 C19 120.9(6) . . ?
C22 C21 P04 117.3(5) . . ?
C26 C21 P04 123.6(5) . . ?
C26 C21 C22 118.8(6) . . ?
C23 C22 C21 120.5(7) . . ?
C24 C23 C22 121.1(8) . . ?
C23 C24 C25 119.4(8) . . ?
C24 C25 C26 120.6(8) . . ?
C21 C26 C25 119.6(8) . . ?
C28 C27 P04 119.9(5) . . ?
C32 C27 P04 122.1(5) . . ?
C32 C27 C28 117.8(6) . . ?
C29 C28 C27 121.4(6) . . ?
C28 C29 C30 120.2(7) . . ?
C29 C30 C31 120.1(7) . . ?
C30 C31 C32 119.4(7) . . ?
C27 C32 C31 121.1(7) . . ?
C34 C33 P05 123.0(5) . . ?
C34 C33 C38 118.5(6) . . ?
C38 C33 P05 118.5(5) . . ?
C35 C34 C33 120.6(7) . . ?
C36 C35 C34 120.6(8) . . ?
C35 C36 C37 120.5(7) . . ?
C36 C37 C38 119.4(8) . . ?
C33 C38 C37 120.4(7) . . ?
C40 C39 P05 119.2(5) . . ?
C40 C39 C44 118.4(6) . . ?
C44 C39 P05 122.2(5) . . ?
C41 C40 C39 120.7(7) . . ?
C42 C41 C40 120.1(8) . . ?
C43 C42 C41 120.3(7) . . ?
C42 C43 C44 120.5(8) . . ?
C43 C44 C39 120.0(7) . . ?
C46 C45 P05 119.8(5) . . ?
C50 C45 P05 122.3(5) . . ?
C50 C45 C46 118.0(6) . . ?
C47 C46 C45 121.0(7) . . ?
C48 C47 C46 120.5(7) . . ?
C49 C48 C47 119.1(6) . . ?
C48 C49 C50 120.8(7) . . ?
C49 C50 C45 120.6(6) . . ?
C76 O1 C77 117.2(9) . . ?
O1 C76 C75 114.0(10) . . ?
O1 C77 C78 112.8(11) . . ?
C82 O2 C79 108.2(15) . . ?
C80 C79 O2 107.2(15) . . ?
C81 C80 C79 98.4(18) . . ?
C82 C81 C80 117(2) . . ?
C81 C82 O2 97.6(16) . . ?
C55 C56 C51 122.9(7) . . ?
C58 C57 B025 123.8(7) . . ?
C62 C57 C58 113.7(7) . . ?
C62 C57 B025 122.2(7) . . ?
C66 C67 C68 120.1(8) . . ?
C74 C69 B025 119.6(8) . . ?
C70 C69 C74 115.7(8) . . ?
C70 C69 B025 124.7(8) . . ?
C65 C66 C67 119.6(8) . . ?
C53 C52 C51 123.0(8) . . ?
C63 C68 C67 122.4(7) . . ?
C68 C63 C64 114.0(7) . . ?
C68 C63 B025 123.9(7) . . ?
C64 C63 B025 122.1(6) . . ?
C59 C58 C57 123.2(8) . . ?
C56 C55 C54 121.7(8) . . ?
C73 C74 C69 122.4(10) . . ?
C54 C53 C52 121.2(8) . . ?
C66 C65 C64 119.3(8) . . ?
C69 C70 C71 122.4(10) . . ?
C73 C72 C71 120.0(10) . . ?
C72 C71 C70 119.1(11) . . ?
C65 C64 C63 124.5(7) . . ?
C56 C51 C52 113.6(7) . . ?
C56 C51 B025 126.2(7) . . ?
C52 C51 B025 120.2(7) . . ?
C61 C62 C57 123.6(8) . . ?
C60 C59 C58 120.0(8) . . ?
C53 C54 C55 117.4(8) . . ?
C61 C60 C59 119.7(9) . . ?
C60 C61 C62 119.8(9) . . ?
C72 C73 C74 120.4(11) . . ?
C57 B025 C69 108.6(7) . . ?
C57 B025 C63 109.5(6) . . ?
C69 B025 C63 109.8(6) . . ?
C51 B025 C57 107.8(6) . . ?
C51 B025 C69 109.2(6) . . ?
C51 B025 C63 112.0(7) . . ?
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 Cl06 2.3942(17) . ?
Ru1 S1 2.4411(17) . ?
Ru1 S2 2.3619(16) . ?
Ru1 P04 2.2282(17) . ?
Ru1 P05 2.3311(17) . ?
Co1 S1 2.2337(18) . ?
Co1 S2 2.2304(17) . ?
Co1 S3 2.208(2) . ?
Co1 C1 2.094(6) . ?
Co1 C2 2.098(6) . ?
Co1 C3 2.103(7) . ?
Co1 C4 2.072(6) . ?
Co1 C5 2.098(6) . ?
S1 C11 1.822(8) . ?
S2 C14 1.826(6) . ?
S3 C12 1.844(8) . ?
S3 C13 1.820(7) . ?
P04 C15 1.840(6) . ?
P04 C21 1.851(6) . ?
P04 C27 1.819(6) . ?
P05 C33 1.839(6) . ?
P05 C39 1.853(6) . ?
P05 C45 1.838(7) . ?
C1 C2 1.438(10) . ?
C1 C5 1.426(10) . ?
C1 C6 1.516(10) . ?
C2 C3 1.399(10) . ?
C2 C7 1.495(10) . ?
C3 C4 1.425(9) . ?
C3 C8 1.485(9) . ?
C4 C5 1.425(9) . ?
C4 C9 1.503(9) . ?
C5 C10 1.482(10) . ?
C11 C12 1.479(11) . ?
C13 C14 1.508(9) . ?
C15 C16 1.390(8) . ?
C15 C20 1.375(8) . ?
C16 C17 1.389(9) . ?
C17 C18 1.357(10) . ?
C18 C19 1.371(10) . ?
C19 C20 1.387(9) . ?
C21 C22 1.394(9) . ?
C21 C26 1.379(9) . ?
C22 C23 1.368(10) . ?
C23 C24 1.356(12) . ?
C24 C25 1.379(12) . ?
C25 C26 1.393(9) . ?
C27 C28 1.389(8) . ?
C27 C32 1.382(8) . ?
C28 C29 1.364(9) . ?
C29 C30 1.368(10) . ?
C30 C31 1.379(11) . ?
C31 C32 1.386(10) . ?
C33 C34 1.384(9) . ?
C33 C38 1.390(9) . ?
C34 C35 1.383(9) . ?
C35 C36 1.353(11) . ?
C36 C37 1.376(11) . ?
C37 C38 1.398(10) . ?
C39 C40 1.396(9) . ?
C39 C44 1.396(9) . ?
C40 C41 1.383(9) . ?
C41 C42 1.376(11) . ?
C42 C43 1.365(11) . ?
C43 C44 1.394(10) . ?
C45 C46 1.384(9) . ?
C45 C50 1.379(9) . ?
C46 C47 1.370(10) . ?
C47 C48 1.369(10) . ?
C48 C49 1.368(10) . ?
C49 C50 1.375(8) . ?
O1 C76 1.365(12) . ?
O1 C77 1.404(14) . ?
C75 C76 1.439(15) . ?
C77 C78 1.409(15) . ?
O2 C79 1.535(16) . ?
O2 C82 1.472(16) . ?
C79 C80 1.440(15) . ?
C80 C81 1.427(16) . ?
C81 C82 1.419(16) . ?
C56 C55 1.369(10) . ?
C56 C51 1.405(10) . ?
C57 C58 1.396(10) . ?
C57 C62 1.392(10) . ?
C57 B025 1.647(12) . ?
C67 C66 1.368(11) . ?
C67 C68 1.408(10) . ?
C69 C74 1.396(11) . ?
C69 C70 1.377(11) . ?
C69 B025 1.648(11) . ?
C66 C65 1.350(11) . ?
C52 C53 1.373(11) . ?
C52 C51 1.415(10) . ?
C68 C63 1.381(10) . ?
C63 C64 1.393(10) . ?
C63 B025 1.655(11) . ?
C58 C59 1.370(11) . ?
C55 C54 1.377(11) . ?
C74 C73 1.387(12) . ?
C53 C54 1.372(12) . ?
C65 C64 1.382(10) . ?
C70 C71 1.397(12) . ?
C72 C71 1.389(15) . ?
C72 C73 1.335(15) . ?
C51 B025 1.638(11) . ?
C62 C61 1.375(11) . ?
C59 C60 1.362(12) . ?
C60 C61 1.352(12) . ?
