#------------------------------------------------------------------------------
#$Date: 2022-06-08 02:05:46 +0300 (Wed, 08 Jun 2022) $
#$Revision: 275891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710432.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_7710432
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         'C40 H47 Cl2 Co P2 Ru S3, C4 H8 O'
_chemical_formula_sum            'C44 H55 Cl2 Co O P2 Ru S3'
_chemical_formula_weight         988.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.842(2)
_cell_angle_beta                 105.592(2)
_cell_angle_gamma                93.863(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4855(10)
_cell_length_b                   12.5440(11)
_cell_length_c                   15.9637(14)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      28.087
_cell_measurement_theta_min      2.352
_cell_volume                     2197.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0744
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.230
_diffrn_reflns_theta_min         1.997
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0898 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.9300.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6935
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         10702
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0581
_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)+(0.0460P)²+1.9417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6177
_reflns_number_total             10702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01534j2.cif
_cod_data_source_block           1_CCDC4
_cod_database_code               7710432
_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   0.828
_shelx_estimated_absorpt_t_min   0.669
_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
 C42-C41 = C42-C43 = C43-C44
 1.45 with sigma of 0.02
 C43-C42
 1.45 with sigma of 0.02
 O1-C41 \\sim O1-C44
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim C41 \\sim C44 \\sim C43 \\sim C42: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O1, C41, C44, C43, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C27(H27A,
 H27B), C28(H28A,H28B), C41(H41A,H41B), C44(H44A,H44B), C43(H43A,H43B),
 C42(H42A,H42B)
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), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
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)
;
_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 0.32069(3) 0.74513(3) 0.65787(2) 0.02998(11) Uani 1 1 d . . . . .
Co1 Co 0.25674(5) 0.54868(5) 0.79045(4) 0.03530(16) Uani 1 1 d . . . . .
Cl1 Cl 0.51528(10) 0.71800(10) 0.75139(8) 0.0491(3) Uani 1 1 d . . . . .
Cl2 Cl 0.12444(9) 0.76231(9) 0.55472(7) 0.0390(3) Uani 1 1 d . . . . .
S1 S 0.24608(10) 0.72620(9) 0.78590(7) 0.0359(3) Uani 1 1 d . . . . .
S2 S 0.29139(10) 0.54454(9) 0.65677(7) 0.0372(3) Uani 1 1 d . . . . .
S3 S 0.06262(11) 0.51734(10) 0.72950(8) 0.0464(3) Uani 1 1 d . . . . .
P1 P 0.34762(10) 0.92614(9) 0.67604(8) 0.0361(3) Uani 1 1 d . . . . .
P2 P 0.38984(10) 0.76356(9) 0.53866(8) 0.0350(3) Uani 1 1 d . . . . .
C1 C 0.4200(4) 0.4858(4) 0.8528(3) 0.0450(12) Uani 1 1 d . . . . .
C2 C 0.3211(5) 0.4035(4) 0.8304(3) 0.0482(13) Uani 1 1 d . . . . .
C3 C 0.2363(5) 0.4334(4) 0.8755(3) 0.0508(13) Uani 1 1 d . . . . .
C4 C 0.2773(5) 0.5356(4) 0.9222(3) 0.0467(12) Uani 1 1 d . . . . .
C5 C 0.3929(5) 0.5671(4) 0.9096(3) 0.0472(13) Uani 1 1 d . . . . .
C6 C 0.5328(5) 0.4777(5) 0.8256(4) 0.0675(16) Uani 1 1 d . . . . .
H6A H 0.513793 0.472598 0.762933 0.101 Uiso 1 1 calc GR . . . .
H6B H 0.569931 0.414928 0.845870 0.101 Uiso 1 1 calc GR . . . .
H6C H 0.587928 0.540477 0.850270 0.101 Uiso 1 1 calc GR . . . .
C7 C 0.3175(6) 0.3003(4) 0.7760(4) 0.0733(18) Uani 1 1 d . . . . .
H7A H 0.234613 0.272032 0.750014 0.110 Uiso 1 1 calc GR . . . .
H7B H 0.359668 0.249818 0.812066 0.110 Uiso 1 1 calc GR . . . .
H7C H 0.355915 0.312623 0.730684 0.110 Uiso 1 1 calc GR . . . .
C8 C 0.1258(6) 0.3642(5) 0.8782(4) 0.0806(19) Uani 1 1 d . . . . .
H8A H 0.068097 0.408744 0.893193 0.121 Uiso 1 1 calc GR . . . .
H8B H 0.148582 0.314763 0.921169 0.121 Uiso 1 1 calc GR . . . .
H8C H 0.089962 0.324831 0.821781 0.121 Uiso 1 1 calc GR . . . .
C9 C 0.2148(6) 0.5983(5) 0.9793(4) 0.0760(18) Uani 1 1 d . . . . .
H9A H 0.227363 0.673587 0.974153 0.114 Uiso 1 1 calc GR . . . .
H9B H 0.247739 0.585227 1.039125 0.114 Uiso 1 1 calc GR . . . .
H9C H 0.129349 0.575885 0.961099 0.114 Uiso 1 1 calc GR . . . .
C10 C 0.4752(5) 0.6647(4) 0.9549(3) 0.0643(16) Uani 1 1 d . . . . .
H10A H 0.524862 0.687148 0.918728 0.096 Uiso 1 1 calc GR . . . .
H10B H 0.526042 0.648004 1.009627 0.096 Uiso 1 1 calc GR . . . .
H10C H 0.427304 0.721610 0.965412 0.096 Uiso 1 1 calc GR . . . .
C11 C 0.0820(4) 0.7336(4) 0.7590(3) 0.0489(13) Uani 1 1 d . . . . .
H11A H 0.056576 0.732809 0.812230 0.059 Uiso 1 1 calc R . . . .
H11B H 0.063150 0.801210 0.735618 0.059 Uiso 1 1 calc R . . . .
C12 C 0.0117(4) 0.6435(4) 0.6943(3) 0.0487(13) Uani 1 1 d . . . . .
H12A H 0.023633 0.651981 0.637239 0.058 Uiso 1 1 calc R . . . .
H12B H -0.074168 0.644481 0.689544 0.058 Uiso 1 1 calc R . . . .
C13 C 0.0596(5) 0.4407(4) 0.6279(3) 0.0566(14) Uani 1 1 d . . . . .
H13A H 0.083922 0.369613 0.639514 0.068 Uiso 1 1 calc R . . . .
H13B H -0.022577 0.432424 0.589682 0.068 Uiso 1 1 calc R . . . .
C14 C 0.1431(4) 0.4946(4) 0.5827(3) 0.0475(12) Uani 1 1 d . . . . .
H14A H 0.104966 0.554262 0.555204 0.057 Uiso 1 1 calc R . . . .
H14B H 0.154576 0.443829 0.536996 0.057 Uiso 1 1 calc R . . . .
C15 C 0.4671(4) 0.9965(4) 0.7679(4) 0.0470(13) Uani 1 1 d . . . . .
C16 C 0.5304(5) 1.0935(4) 0.7625(4) 0.0712(17) Uani 1 1 d . . . . .
H16 H 0.513033 1.124828 0.710271 0.085 Uiso 1 1 calc R . . . .
C17 C 0.6184(6) 1.1428(5) 0.8344(6) 0.096(2) Uani 1 1 d . . . . .
H17 H 0.661351 1.206477 0.829607 0.115 Uiso 1 1 calc R . . . .
C18 C 0.6438(7) 1.1007(6) 0.9116(6) 0.098(2) Uani 1 1 d . U . . .
H18 H 0.702597 1.136075 0.959592 0.118 Uiso 1 1 calc R . . . .
C19 C 0.5838(6) 1.0074(6) 0.9191(5) 0.093(2) Uani 1 1 d . . . . .
H19 H 0.601575 0.977720 0.972024 0.111 Uiso 1 1 calc R . . . .
C20 C 0.4950(5) 0.9558(5) 0.8468(4) 0.0657(16) Uani 1 1 d . . . . .
H20 H 0.453497 0.891760 0.852454 0.079 Uiso 1 1 calc R . . . .
C21 C 0.2173(4) 0.9967(3) 0.6892(3) 0.0401(11) Uani 1 1 d . . . . .
C22 C 0.1372(4) 1.0343(4) 0.6194(3) 0.0496(13) Uani 1 1 d . . . . .
H22 H 0.150255 1.025533 0.564318 0.059 Uiso 1 1 calc R . . . .
C23 C 0.0382(5) 1.0846(4) 0.6299(4) 0.0636(16) Uani 1 1 d . . . . .
H23 H -0.012898 1.111968 0.582618 0.076 Uiso 1 1 calc R . . . .
C24 C 0.0153(5) 1.0944(4) 0.7093(5) 0.0698(17) Uani 1 1 d . . . . .
H24 H -0.052594 1.126841 0.715903 0.084 Uiso 1 1 calc R . . . .
C25 C 0.0921(5) 1.0565(4) 0.7794(4) 0.0647(16) Uani 1 1 d . . . . .
H25 H 0.076837 1.063536 0.833881 0.078 Uiso 1 1 calc R . . . .
C26 C 0.1936(5) 1.0073(4) 0.7689(3) 0.0501(13) Uani 1 1 d . . . . .
H26 H 0.245575 0.981437 0.816618 0.060 Uiso 1 1 calc R . . . .
C27 C 0.3854(4) 0.9782(4) 0.5806(3) 0.0489(13) Uani 1 1 d . . . . .
H27A H 0.344194 1.042126 0.566768 0.059 Uiso 1 1 calc R . . . .
H27B H 0.472122 0.997839 0.594719 0.059 Uiso 1 1 calc R . . . .
C28 C 0.3475(4) 0.8945(4) 0.5022(3) 0.0448(12) Uani 1 1 d . . . . .
H28A H 0.387749 0.913173 0.458582 0.054 Uiso 1 1 calc R . . . .
H28B H 0.260462 0.891061 0.476284 0.054 Uiso 1 1 calc R . . . .
C29 C 0.3308(4) 0.6680(4) 0.4416(3) 0.0417(11) Uani 1 1 d . . . . .
C30 C 0.2709(5) 0.6979(5) 0.3606(4) 0.0584(14) Uani 1 1 d . . . . .
H30 H 0.255725 0.769239 0.354961 0.070 Uiso 1 1 calc R . . . .
C31 C 0.2335(5) 0.6225(6) 0.2881(4) 0.0714(18) Uani 1 1 d . . . . .
H31 H 0.191643 0.642668 0.234326 0.086 Uiso 1 1 calc R . . . .
C32 C 0.2584(5) 0.5180(5) 0.2958(4) 0.0675(17) Uani 1 1 d . . . . .
H32 H 0.236044 0.468027 0.246506 0.081 Uiso 1 1 calc R . . . .
C33 C 0.3154(5) 0.4867(5) 0.3748(4) 0.0642(16) Uani 1 1 d . . . . .
H33 H 0.330433 0.415276 0.379663 0.077 Uiso 1 1 calc R . . . .
C34 C 0.3508(5) 0.5610(4) 0.4477(4) 0.0536(13) Uani 1 1 d . . . . .
H34 H 0.388680 0.538962 0.501685 0.064 Uiso 1 1 calc R . . . .
C35 C 0.5529(4) 0.7765(3) 0.5455(3) 0.0375(11) Uani 1 1 d . . . . .
C36 C 0.5992(4) 0.7351(4) 0.4795(3) 0.0470(12) Uani 1 1 d . . . . .
H36 H 0.547137 0.695300 0.430328 0.056 Uiso 1 1 calc R . . . .
C37 C 0.7213(5) 0.7517(4) 0.4850(4) 0.0582(15) Uani 1 1 d . . . . .
H37 H 0.750644 0.722598 0.439976 0.070 Uiso 1 1 calc R . . . .
C38 C 0.7996(5) 0.8112(5) 0.5569(4) 0.0601(16) Uani 1 1 d . . . . .
H38 H 0.881871 0.822630 0.560785 0.072 Uiso 1 1 calc R . . . .
C39 C 0.7549(5) 0.8535(4) 0.6227(4) 0.0602(15) Uani 1 1 d . . . . .
H39 H 0.807184 0.894304 0.671231 0.072 Uiso 1 1 calc R . . . .
C40 C 0.6332(4) 0.8360(4) 0.6177(3) 0.0469(12) Uani 1 1 d . . . . .
H40 H 0.604674 0.864471 0.663251 0.056 Uiso 1 1 calc R . . . .
O1 O -0.0598(8) 0.7245(8) 0.9369(6) 0.224(3) Uani 1 1 d D U . . .
C41 C -0.0143(12) 0.8315(12) 0.9754(10) 0.235(4) Uani 1 1 d D U . . .
H41A H 0.015252 0.832268 1.038371 0.282 Uiso 1 1 calc R . . . .
H41B H 0.053152 0.855788 0.953757 0.282 Uiso 1 1 calc R . . . .
C44 C -0.1746(12) 0.7351(12) 0.8812(10) 0.242(4) Uani 1 1 d D U . . .
H44A H -0.181338 0.703762 0.822220 0.290 Uiso 1 1 calc R . . . .
H44B H -0.237957 0.700143 0.901823 0.290 Uiso 1 1 calc R . . . .
C43 C -0.1832(13) 0.8446(12) 0.8834(10) 0.271(5) Uani 1 1 d D U . . .
H43A H -0.167549 0.869811 0.831316 0.326 Uiso 1 1 calc R . . . .
H43B H -0.265090 0.859343 0.883382 0.326 Uiso 1 1 calc R . . . .
C42 C -0.1029(13) 0.8989(12) 0.9556(10) 0.263(5) Uani 1 1 d D U . . .
H42A H -0.071561 0.967521 0.942677 0.315 Uiso 1 1 calc R . . . .
H42B H -0.139975 0.910866 1.003057 0.315 Uiso 1 1 calc R . . . .
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'
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
Cl1 Ru1 Cl2 175.76(4) . . ?
Cl1 Ru1 S1 85.71(4) . . ?
Cl1 Ru1 S2 81.29(4) . . ?
Cl2 Ru1 S2 95.99(4) . . ?
S1 Ru1 Cl2 96.93(4) . . ?
S1 Ru1 S2 77.64(4) . . ?
P1 Ru1 Cl1 95.95(4) . . ?
P1 Ru1 Cl2 87.11(4) . . ?
P1 Ru1 S1 95.88(4) . . ?
P1 Ru1 S2 173.09(4) . . ?
P1 Ru1 P2 83.87(4) . . ?
P2 Ru1 Cl1 94.43(4) . . ?
P2 Ru1 Cl2 82.95(4) . . ?
P2 Ru1 S1 179.72(4) . . ?
P2 Ru1 S2 102.61(4) . . ?
S1 Co1 S2 86.98(4) . . ?
S3 Co1 S1 91.12(5) . . ?
S3 Co1 S2 90.44(5) . . ?
C1 Co1 S1 121.39(14) . . ?
C1 Co1 S2 95.71(14) . . ?
C1 Co1 S3 147.11(14) . . ?
C2 Co1 S1 159.74(15) . . ?
C2 Co1 S2 100.77(14) . . ?
C2 Co1 S3 107.36(15) . . ?
C2 Co1 C1 39.75(18) . . ?
C2 Co1 C3 39.19(19) . . ?
C2 Co1 C5 66.35(19) . . ?
C3 Co1 S1 137.52(16) . . ?
C3 Co1 S2 135.45(16) . . ?
C3 Co1 S3 87.18(14) . . ?
C3 Co1 C1 65.98(19) . . ?
C4 Co1 S1 101.22(14) . . ?
C4 Co1 S2 162.43(15) . . ?
C4 Co1 S3 104.77(15) . . ?
C4 Co1 C1 66.75(19) . . ?
C4 Co1 C2 66.64(19) . . ?
C4 Co1 C3 39.41(19) . . ?
C4 Co1 C5 40.09(19) . . ?
C5 Co1 S1 93.80(14) . . ?
C5 Co1 S2 124.64(15) . . ?
C5 Co1 S3 144.76(15) . . ?
C5 Co1 C1 39.25(18) . . ?
C5 Co1 C3 66.06(19) . . ?
Co1 S1 Ru1 98.19(4) . . ?
C11 S1 Ru1 111.06(16) . . ?
C11 S1 Co1 100.99(16) . . ?
Co1 S2 Ru1 95.47(4) . . ?
C14 S2 Ru1 109.06(16) . . ?
C14 S2 Co1 102.80(16) . . ?
C12 S3 Co1 105.84(16) . . ?
C13 S3 Co1 101.37(17) . . ?
C13 S3 C12 102.6(2) . . ?
C15 P1 Ru1 120.52(16) . . ?
C15 P1 C21 99.8(2) . . ?
C15 P1 C27 102.4(2) . . ?
C21 P1 Ru1 116.59(14) . . ?
C21 P1 C27 105.1(2) . . ?
C27 P1 Ru1 110.55(16) . . ?
C28 P2 Ru1 106.23(15) . . ?
C28 P2 C35 100.4(2) . . ?
C29 P2 Ru1 119.38(15) . . ?
C29 P2 C28 104.8(2) . . ?
C29 P2 C35 101.1(2) . . ?
C35 P2 Ru1 122.32(15) . . ?
C2 C1 Co1 69.5(3) . . ?
C2 C1 C6 123.9(5) . . ?
C5 C1 Co1 69.8(3) . . ?
C5 C1 C2 107.5(4) . . ?
C5 C1 C6 128.4(5) . . ?
C6 C1 Co1 130.1(3) . . ?
C1 C2 Co1 70.7(3) . . ?
C1 C2 C7 124.6(5) . . ?
C3 C2 Co1 70.9(3) . . ?
C3 C2 C1 108.0(4) . . ?
C3 C2 C7 127.1(5) . . ?
C7 C2 Co1 128.7(4) . . ?
C2 C3 Co1 69.9(3) . . ?
C2 C3 C8 125.4(5) . . ?
C4 C3 Co1 69.0(3) . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 C8 126.0(5) . . ?
C8 C3 Co1 130.2(4) . . ?
C3 C4 Co1 71.6(3) . . ?
C3 C4 C5 107.6(5) . . ?
C3 C4 C9 126.5(5) . . ?
C5 C4 Co1 70.8(3) . . ?
C5 C4 C9 125.8(5) . . ?
C9 C4 Co1 125.6(4) . . ?
C1 C5 Co1 71.0(3) . . ?
C1 C5 C4 108.2(4) . . ?
C1 C5 C10 126.0(5) . . ?
C4 C5 Co1 69.1(3) . . ?
C4 C5 C10 125.6(5) . . ?
C10 C5 Co1 129.4(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S1 C11 H11A 109.0 . . ?
S1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 S1 113.1(3) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
S3 C12 H12A 109.8 . . ?
S3 C12 H12B 109.8 . . ?
C11 C12 S3 109.4(3) . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
S3 C13 H13A 109.3 . . ?
S3 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 S3 111.5(3) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
S2 C14 H14A 108.9 . . ?
S2 C14 H14B 108.9 . . ?
C13 C14 S2 113.2(3) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 P1 123.0(5) . . ?
C20 C15 P1 119.8(4) . . ?
C20 C15 C16 117.2(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(7) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 122.0(6) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 P1 121.9(4) . . ?
C26 C21 P1 119.8(4) . . ?
C26 C21 C22 118.2(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.7(5) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 P1 110.6(3) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
P2 C28 H28A 110.0 . . ?
P2 C28 H28B 110.0 . . ?
C27 C28 P2 108.5(3) . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C30 C29 P2 123.1(4) . . ?
C34 C29 P2 118.7(4) . . ?
C34 C29 C30 118.2(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(6) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(5) . . ?
C33 C34 H34 119.5 . . ?
C36 C35 P2 123.2(4) . . ?
C36 C35 C40 117.7(4) . . ?
C40 C35 P2 119.0(3) . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(5) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(5) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(5) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.9(5) . . ?
C39 C40 H40 119.6 . . ?
C44 O1 C41 104.7(11) . . ?
O1 C41 H41A 109.6 . . ?
O1 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 O1 110.3(12) . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
O1 C44 H44A 110.8 . . ?
O1 C44 H44B 110.8 . . ?
H44A C44 H44B 108.8 . . ?
C43 C44 O1 104.9(12) . . ?
C43 C44 H44A 110.8 . . ?
C43 C44 H44B 110.8 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C42 C43 C44 111.5(14) . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C41 C42 C43 102.6(13) . . ?
C41 C42 H42A 111.2 . . ?
C41 C42 H42B 111.2 . . ?
C43 C42 H42A 111.2 . . ?
C43 C42 H42B 111.2 . . ?
H42A C42 H42B 109.2 . . ?
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 Cl1 2.3946(12) . ?
Ru1 Cl2 2.4430(11) . ?
Ru1 S1 2.4422(12) . ?
Ru1 S2 2.5140(12) . ?
Ru1 P1 2.2541(12) . ?
Ru1 P2 2.2732(12) . ?
Co1 S1 2.2446(12) . ?
Co1 S2 2.2707(13) . ?
Co1 S3 2.1733(13) . ?
Co1 C1 2.111(4) . ?
Co1 C2 2.095(4) . ?
Co1 C3 2.110(4) . ?
Co1 C4 2.075(4) . ?
Co1 C5 2.096(4) . ?
S1 C11 1.827(4) . ?
S2 C14 1.827(5) . ?
S3 C12 1.806(5) . ?
S3 C13 1.805(5) . ?
P1 C15 1.830(5) . ?
P1 C21 1.839(5) . ?
P1 C27 1.849(5) . ?
P2 C28 1.841(4) . ?
P2 C29 1.819(5) . ?
P2 C35 1.842(4) . ?
C1 C2 1.430(7) . ?
C1 C5 1.413(7) . ?
C1 C6 1.480(7) . ?
C2 C3 1.410(7) . ?
C2 C7 1.488(7) . ?
C3 C4 1.411(7) . ?
C3 C8 1.501(7) . ?
C4 C5 1.430(7) . ?
C4 C9 1.507(7) . ?
C5 C10 1.498(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.492(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.396(7) . ?
C15 C20 1.365(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.349(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.348(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(6) . ?
C21 C26 1.369(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.359(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(7) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.510(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.388(7) . ?
C29 C34 1.383(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.359(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(6) . ?
C35 C40 1.388(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.376(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(6) . ?
C40 H40 0.9300 . ?
O1 C41 1.430(12) . ?
O1 C44 1.400(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.356(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.382(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.362(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
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 S1 C11 C12 64.1(4) . . . . ?
Ru1 S2 C14 C13 -118.4(3) . . . . ?
Ru1 P1 C15 C16 146.4(4) . . . . ?
Ru1 P1 C15 C20 -35.7(5) . . . . ?
Ru1 P1 C21 C22 -95.5(4) . . . . ?
Ru1 P1 C21 C26 80.6(4) . . . . ?
Ru1 P1 C27 C28 19.6(4) . . . . ?
Ru1 P2 C28 C27 48.8(3) . . . . ?
Ru1 P2 C29 C30 120.2(4) . . . . ?
Ru1 P2 C29 C34 -62.6(4) . . . . ?
Ru1 P2 C35 C36 146.1(3) . . . . ?
Ru1 P2 C35 C40 -38.0(4) . . . . ?
Co1 S1 C11 C12 -39.2(4) . . . . ?
Co1 S2 C14 C13 -17.9(4) . . . . ?
Co1 S3 C12 C11 -35.6(4) . . . . ?
Co1 S3 C13 C14 -48.9(4) . . . . ?
Co1 C1 C2 C3 -61.5(3) . . . . ?
Co1 C1 C2 C7 124.2(5) . . . . ?
Co1 C1 C5 C4 59.3(3) . . . . ?
Co1 C1 C5 C10 -125.4(5) . . . . ?
Co1 C2 C3 C4 -58.2(3) . . . . ?
Co1 C2 C3 C8 125.6(5) . . . . ?
Co1 C3 C4 C5 -62.0(3) . . . . ?
Co1 C3 C4 C9 121.2(5) . . . . ?
Co1 C4 C5 C1 -60.5(3) . . . . ?
Co1 C4 C5 C10 124.3(5) . . . . ?
S1 C11 C12 S3 50.2(4) . . . . ?
S3 C13 C14 S2 44.7(5) . . . . ?
P1 C15 C16 C17 179.3(5) . . . . ?
P1 C15 C20 C19 -178.9(5) . . . . ?
P1 C21 C22 C23 178.3(4) . . . . ?
P1 C21 C26 C25 -177.2(4) . . . . ?
P1 C27 C28 P2 -43.0(4) . . . . ?
P2 C29 C30 C31 176.6(4) . . . . ?
P2 C29 C34 C33 -175.5(4) . . . . ?
P2 C35 C36 C37 176.3(4) . . . . ?
P2 C35 C40 C39 -175.8(4) . . . . ?
C1 C2 C3 Co1 61.3(3) . . . . ?
C1 C2 C3 C4 3.1(5) . . . . ?
C1 C2 C3 C8 -173.0(4) . . . . ?
C2 C1 C5 Co1 -59.5(3) . . . . ?
C2 C1 C5 C4 -0.2(5) . . . . ?
C2 C1 C5 C10 175.0(4) . . . . ?
C2 C3 C4 Co1 58.8(3) . . . . ?
C2 C3 C4 C5 -3.2(5) . . . . ?
C2 C3 C4 C9 179.9(5) . . . . ?
C3 C4 C5 Co1 62.6(3) . . . . ?
C3 C4 C5 C1 2.1(5) . . . . ?
C3 C4 C5 C10 -173.2(4) . . . . ?
C5 C1 C2 Co1 59.7(3) . . . . ?
C5 C1 C2 C3 -1.8(5) . . . . ?
C5 C1 C2 C7 -176.1(4) . . . . ?
C6 C1 C2 Co1 -125.2(5) . . . . ?
C6 C1 C2 C3 173.3(4) . . . . ?
C6 C1 C2 C7 -1.0(7) . . . . ?
C6 C1 C5 Co1 125.7(5) . . . . ?
C6 C1 C5 C4 -175.0(4) . . . . ?
C6 C1 C5 C10 0.2(8) . . . . ?
C7 C2 C3 Co1 -124.6(5) . . . . ?
C7 C2 C3 C4 177.2(5) . . . . ?
C7 C2 C3 C8 1.0(8) . . . . ?
C8 C3 C4 Co1 -125.1(5) . . . . ?
C8 C3 C4 C5 172.9(5) . . . . ?
C8 C3 C4 C9 -3.9(8) . . . . ?
C9 C4 C5 Co1 -120.6(5) . . . . ?
C9 C4 C5 C1 179.0(5) . . . . ?
C9 C4 C5 C10 3.7(8) . . . . ?
C12 S3 C13 C14 60.4(4) . . . . ?
C13 S3 C12 C11 -141.5(3) . . . . ?
C15 P1 C21 C22 133.1(4) . . . . ?
C15 P1 C21 C26 -50.9(4) . . . . ?
C15 P1 C27 C28 149.2(3) . . . . ?
C15 C16 C17 C18 -1.5(10) . . . . ?
C16 C15 C20 C19 -0.8(8) . . . . ?
C16 C17 C18 C19 1.2(12) . . . . ?
C17 C18 C19 C20 -0.6(12) . . . . ?
C18 C19 C20 C15 0.5(10) . . . . ?
C20 C15 C16 C17 1.3(8) . . . . ?
C21 P1 C15 C16 -84.7(5) . . . . ?
C21 P1 C15 C20 93.3(4) . . . . ?
C21 P1 C27 C28 -107.0(3) . . . . ?
C21 C22 C23 C24 -2.5(8) . . . . ?
C22 C21 C26 C25 -1.1(7) . . . . ?
C22 C23 C24 C25 1.6(9) . . . . ?
C23 C24 C25 C26 -0.4(9) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C26 C21 C22 C23 2.3(7) . . . . ?
C27 P1 C15 C16 23.3(5) . . . . ?
C27 P1 C15 C20 -158.8(4) . . . . ?
C27 P1 C21 C22 27.3(4) . . . . ?
C27 P1 C21 C26 -156.7(4) . . . . ?
C28 P2 C29 C30 1.4(5) . . . . ?
C28 P2 C29 C34 178.6(4) . . . . ?
C28 P2 C35 C36 -97.1(4) . . . . ?
C28 P2 C35 C40 78.9(4) . . . . ?
C29 P2 C28 C27 176.1(3) . . . . ?
C29 P2 C35 C36 10.4(4) . . . . ?
C29 P2 C35 C40 -173.7(4) . . . . ?
C29 C30 C31 C32 -1.6(8) . . . . ?
C30 C29 C34 C33 1.9(7) . . . . ?
C30 C31 C32 C33 2.6(9) . . . . ?
C31 C32 C33 C34 -1.3(8) . . . . ?
C32 C33 C34 C29 -0.9(8) . . . . ?
C34 C29 C30 C31 -0.6(7) . . . . ?
C35 P2 C28 C27 -79.5(3) . . . . ?
C35 P2 C29 C30 -102.5(4) . . . . ?
C35 P2 C29 C34 74.7(4) . . . . ?
C35 C36 C37 C38 -0.5(7) . . . . ?
C36 C35 C40 C39 0.4(7) . . . . ?
C36 C37 C38 C39 0.1(8) . . . . ?
C37 C38 C39 C40 0.6(8) . . . . ?
C38 C39 C40 C35 -0.8(8) . . . . ?
C40 C35 C36 C37 0.3(7) . . . . ?
O1 C41 C42 C43 -21(2) . . . . ?
O1 C44 C43 C42 -20(2) . . . . ?
C41 O1 C44 C43 6.0(17) . . . . ?
C44 O1 C41 C42 9.5(19) . . . . ?
C44 C43 C42 C41 25(2) . . . . ?
