# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2161675'
loop_
_audit_author_name
_audit_author_address
'wenjing dong'
;Dalian University of Technology 
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H53 Cl2 Co P2 Ru S3'
_chemical_formula_sum            'C50 H53 Cl2 Co P2 Ru S3'
_chemical_formula_weight         1042.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0207(7)
_cell_length_b                   24.9378(13)
_cell_length_c                   14.6486(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.1730(10)
_cell_angle_gamma                90
_cell_volume                     4611.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    220.0
_cell_measurement_theta_max      26.898
_cell_measurement_theta_min      2.450
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.7651.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5703
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60775
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.904
_diffrn_reflns_theta_min         2.839
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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_source                   'sealed tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8666
_reflns_number_total             9928
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9928
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.122
_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)+(0.0253P)²+7.0054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S1, Ru1
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.01
3. Others
 Sof(H14c)=Sof(H14d)=Sof(H11c)=Sof(H11d)=Sof(C13B)=Sof(H13c)=Sof(H13d)=
 Sof(C12B)=Sof(H12c)=Sof(H12d)=1-FVAR(1)
 Sof(H14a)=Sof(H14b)=Sof(H11a)=Sof(H11b)=Sof(C13A)=Sof(H13a)=Sof(H13b)=
 Sof(C12A)=Sof(H12a)=Sof(H12b)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C14(H14c,H14d), C11(H11a,H11b), C11(H11c,H11d), C13A(H13a,
 H13b), C12A(H12a,H12b), C13B(H13c,H13d), C12B(H12c,H12d)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C34(H34), C20(H20), C38(H38), C19(H19), C44(H44),
 C26(H26), C32(H32), C22(H22), C18(H18), C28(H28), C24(H24), C37(H37), C25(H25),
  C36(H36), C35(H35), C23(H23), C29(H29), C43(H43), C40(H40), C31(H31),
 C48(H48), C50(H50), C46(H46), C30(H30), C42(H42), C41(H41), C47(H47), C49(H49)
4.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C9(H9a,H9b,H9c), C8(H8a,H8b,H8c), C7(H7a,H7b,H7c), C10(H10a,
 H10b,H10c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.61152(2) 0.67736(2) 0.74670(2) 0.01943(6) Uani 1 1 d . U . . .
Co1 Co 0.58213(3) 0.81870(2) 0.76309(2) 0.02345(8) Uani 1 1 d . . . . .
S1 S 0.65808(5) 0.76186(2) 0.67935(4) 0.02409(12) Uani 1 1 d . U . . .
S2 S 0.50856(5) 0.74445(2) 0.80791(4) 0.02467(13) Uani 1 1 d . . . . .
Cl2 Cl 0.47171(5) 0.65162(2) 0.61246(4) 0.02880(13) Uani 1 1 d . . . . .
Cl1 Cl 0.74940(5) 0.70098(3) 0.88236(4) 0.03006(13) Uani 1 1 d . . . . .
S3 S 0.44768(5) 0.82985(3) 0.64156(5) 0.03148(15) Uani 1 1 d . . . . .
P1 P 0.72650(5) 0.63267(2) 0.67117(4) 0.02309(13) Uani 1 1 d . . . . .
P2 P 0.56687(5) 0.61110(3) 0.84404(4) 0.02541(14) Uani 1 1 d . . . . .
C4 C 0.7266(2) 0.85019(10) 0.84216(19) 0.0291(5) Uani 1 1 d . . . . .
C33 C 0.6725(2) 0.56889(11) 0.91589(19) 0.0326(6) Uani 1 1 d . . . . .
C27 C 0.8691(2) 0.63890(11) 0.72746(18) 0.0295(5) Uani 1 1 d . . . . .
C2 C 0.5634(2) 0.87468(11) 0.8644(2) 0.0369(6) Uani 1 1 d . . . . .
C3 C 0.6561(2) 0.84299(10) 0.90150(19) 0.0306(6) Uani 1 1 d . . . . .
C14 C 0.3744(2) 0.74806(12) 0.7326(2) 0.0366(6) Uani 1 1 d . . . . .
H14A H 0.343585 0.711986 0.726078 0.044 Uiso 0.625(6) 1 calc R U P A 2
H14B H 0.331182 0.770554 0.763485 0.044 Uiso 0.625(6) 1 calc R U P A 2
H14C H 0.365999 0.718987 0.686324 0.044 Uiso 0.375(6) 1 calc R U P A 3
H14D H 0.324628 0.741121 0.771736 0.044 Uiso 0.375(6) 1 calc R U P A 3
C11 C 0.5796(2) 0.77252(11) 0.55815(18) 0.0333(6) Uani 1 1 d . . . . .
H11A H 0.628328 0.776254 0.517104 0.040 Uiso 0.625(6) 1 calc R U P A 2
H11B H 0.536563 0.740428 0.537910 0.040 Uiso 0.625(6) 1 calc R U P A 2
H11C H 0.607925 0.803477 0.531157 0.040 Uiso 0.375(6) 1 calc R U P A 3
H11D H 0.586269 0.741008 0.520051 0.040 Uiso 0.375(6) 1 calc R U P A 3
C45 C 0.5124(2) 0.63752(11) 0.94101(18) 0.0311(6) Uani 1 1 d . . . . .
C21 C 0.7108(2) 0.56250(10) 0.63276(18) 0.0296(5) Uani 1 1 d . . . . .
C16 C 0.7921(2) 0.69732(12) 0.5330(2) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.847883 0.709716 0.582051 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7210(2) 0.66010(10) 0.55234(18) 0.0280(5) Uani 1 1 d . . . . .
C17 C 0.7820(3) 0.71644(14) 0.4426(2) 0.0454(7) Uani 1 1 d . . . . .
H17 H 0.830146 0.741948 0.430571 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7709(2) 0.56681(12) 0.8969(2) 0.0368(6) Uani 1 1 d . . . . .
H34 H 0.784380 0.587718 0.847696 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6393(2) 0.64230(12) 0.47795(19) 0.0343(6) Uani 1 1 d . . . . .
H20 H 0.589921 0.617319 0.489535 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4645(2) 0.56077(12) 0.7940(2) 0.0369(6) Uani 1 1 d . . . . .
C38 C 0.6552(3) 0.53822(14) 0.9907(2) 0.0523(9) Uani 1 1 d . . . . .
H38 H 0.589629 0.539993 1.006638 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6301(2) 0.66107(13) 0.3871(2) 0.0396(7) Uani 1 1 d . . . . .
H19 H 0.575332 0.648426 0.337366 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6782(2) 0.88653(11) 0.7689(2) 0.0346(6) Uani 1 1 d . . . . .
C44 C 0.3665(3) 0.57839(16) 0.7426(2) 0.0489(8) Uani 1 1 d . . . . .
H44 H 0.353765 0.615359 0.733711 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6230(2) 0.53394(11) 0.6417(2) 0.0349(6) Uani 1 1 d . . . . .
H26 H 0.577514 0.548519 0.676099 0.042 Uiso 1 1 calc R U . . .
C1 C 0.5796(2) 0.90255(11) 0.7852(2) 0.0396(7) Uani 1 1 d . . . . .
C32 C 0.9393(2) 0.59597(13) 0.7490(2) 0.0420(7) Uani 1 1 d . . . . .
H32 H 0.914119 0.560856 0.734942 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5061(3) 0.94406(13) 0.7308(3) 0.0660(12) Uani 1 1 d . . . . .
H6A H 0.520692 0.948853 0.669512 0.099 Uiso 1 1 calc R U . . .
H6B H 0.516793 0.977781 0.764873 0.099 Uiso 1 1 calc R U . . .
H6C H 0.433410 0.932413 0.722983 0.099 Uiso 1 1 calc R U . . .
C22 C 0.7777(3) 0.53952(12) 0.5810(2) 0.0407(7) Uani 1 1 d . . . . .
H22 H 0.837232 0.558683 0.573468 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8363(2) 0.82845(12) 0.8566(2) 0.0409(7) Uani 1 1 d . . . . .
H9A H 0.844148 0.797049 0.896766 0.061 Uiso 1 1 calc R U . . .
H9B H 0.887048 0.855568 0.886071 0.061 Uiso 1 1 calc R U . . .
H9C H 0.848988 0.818608 0.796191 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7007(3) 0.69791(15) 0.3699(2) 0.0478(8) Uani 1 1 d . . . . .
H18 H 0.694049 0.710755 0.308412 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6775(3) 0.81261(13) 0.9921(2) 0.0436(7) Uani 1 1 d . . . . .
H8A H 0.615225 0.791951 0.995111 0.065 Uiso 1 1 calc R U . . .
H8B H 0.694112 0.837584 1.044464 0.065 Uiso 1 1 calc R U . . .
H8C H 0.736866 0.788566 0.995703 0.065 Uiso 1 1 calc R U . . .
C28 C 0.9092(2) 0.69004(12) 0.7533(2) 0.0363(6) Uani 1 1 d . . . . .
H28 H 0.863317 0.719733 0.742304 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6675(3) 0.46205(12) 0.5490(2) 0.0511(9) Uani 1 1 d . . . . .
H24 H 0.651740 0.428594 0.519310 0.061 Uiso 1 1 calc R U . . .
C37 C 0.7347(3) 0.50519(15) 1.0413(3) 0.0593(10) Uani 1 1 d . . . . .
H37 H 0.722219 0.484145 1.090670 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4729(3) 0.88125(16) 0.9086(3) 0.0628(11) Uani 1 1 d . . . . .
H7A H 0.408807 0.888416 0.860140 0.094 Uiso 1 1 calc R U . . .
H7B H 0.486881 0.910978 0.952566 0.094 Uiso 1 1 calc R U . . .
H7C H 0.463800 0.848634 0.941823 0.094 Uiso 1 1 calc R U . . .
C25 C 0.6013(3) 0.48345(12) 0.5999(2) 0.0446(7) Uani 1 1 d . . . . .
H25 H 0.541649 0.464106 0.606621 0.053 Uiso 1 1 calc R U . . .
C36 C 0.8308(3) 0.50296(14) 1.0200(2) 0.0520(9) Uani 1 1 d . . . . .
H36 H 0.883682 0.479908 1.053910 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8506(3) 0.53439(13) 0.9490(2) 0.0467(8) Uani 1 1 d . . . . .
H35 H 0.917710 0.533907 0.935960 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7573(3) 0.48986(13) 0.5415(2) 0.0485(8) Uani 1 1 d . . . . .
H23 H 0.804115 0.474510 0.509204 0.058 Uiso 1 1 calc R U . . .
C29 C 1.0154(3) 0.69757(16) 0.7950(2) 0.0505(8) Uani 1 1 d . . . . .
H29 H 1.041432 0.732378 0.810826 0.061 Uiso 1 1 calc R U . . .
C43 C 0.2864(3) 0.5419(2) 0.7036(3) 0.0729(14) Uani 1 1 d . . . . .
H43 H 0.219632 0.554331 0.670350 0.088 Uiso 1 1 calc R U . . .
C40 C 0.4821(3) 0.50530(13) 0.8044(3) 0.0537(9) Uani 1 1 d . . . . .
H40 H 0.548275 0.492439 0.838415 0.064 Uiso 1 1 calc R U . . .
C31 C 1.0455(3) 0.60423(17) 0.7908(3) 0.0569(9) Uani 1 1 d . . . . .
H31 H 1.091740 0.574737 0.803725 0.068 Uiso 1 1 calc R U . . .
C48 C 0.4435(4) 0.67754(16) 1.0942(3) 0.0619(11) Uani 1 1 d . . . . .
H48 H 0.420853 0.689930 1.146653 0.074 Uiso 1 1 calc R U . . .
C50 C 0.4093(3) 0.63080(17) 0.9470(3) 0.0578(10) Uani 1 1 d . . . . .
H50 H 0.361309 0.612458 0.898696 0.069 Uiso 1 1 calc R U . . .
C46 C 0.5780(3) 0.66574(17) 1.0126(2) 0.0600(11) Uani 1 1 d . . . . .
H46 H 0.648727 0.671645 1.010763 0.072 Uiso 1 1 calc R U . . .
C30 C 1.0837(3) 0.65450(18) 0.8135(3) 0.0594(10) Uani 1 1 d . . . . .
H30 H 1.155993 0.659830 0.841529 0.071 Uiso 1 1 calc R U . . .
C10 C 0.7278(3) 0.90742(15) 0.6945(3) 0.0578(10) Uani 1 1 d . . . . .
H10A H 0.773396 0.880125 0.678366 0.087 Uiso 1 1 calc R U . . .
H10B H 0.769327 0.939071 0.717613 0.087 Uiso 1 1 calc R U . . .
H10C H 0.672798 0.916673 0.638998 0.087 Uiso 1 1 calc R U . . .
C42 C 0.3052(5) 0.4878(2) 0.7139(3) 0.094(2) Uani 1 1 d . . . . .
H42 H 0.251724 0.463246 0.686441 0.112 Uiso 1 1 calc R U . . .
C41 C 0.4024(5) 0.46940(18) 0.7646(3) 0.0836(17) Uani 1 1 d . . . . .
H41 H 0.414633 0.432336 0.772250 0.100 Uiso 1 1 calc R U . . .
C47 C 0.5418(4) 0.68577(17) 1.0877(3) 0.0666(12) Uani 1 1 d . . . . .
H47 H 0.588318 0.705583 1.134886 0.080 Uiso 1 1 calc R U . . .
C49 C 0.3749(4) 0.6505(2) 1.0225(3) 0.0785(14) Uani 1 1 d . . . . .
H49 H 0.304139 0.645303 1.024970 0.094 Uiso 1 1 calc R U . . .
C13A C 0.3685(3) 0.76995(18) 0.6373(3) 0.0317(11) Uani 0.625(6) 1 d . . P A 2
H13A H 0.294611 0.778239 0.606530 0.038 Uiso 0.625(6) 1 calc R U P A 2
H13B H 0.393269 0.742699 0.599480 0.038 Uiso 0.625(6) 1 calc R U P A 2
C12A C 0.5070(4) 0.82068(18) 0.5438(3) 0.0326(11) Uani 0.625(6) 1 d . . P A 2
H12A H 0.451134 0.815936 0.485884 0.039 Uiso 0.625(6) 1 calc R U P A 2
H12B H 0.547504 0.852833 0.536370 0.039 Uiso 0.625(6) 1 calc R U P A 2
C13B C 0.3430(6) 0.7983(3) 0.6814(6) 0.041(2) Uani 0.375(6) 1 d . . P A 3
H13C H 0.317363 0.823277 0.722532 0.049 Uiso 0.375(6) 1 calc R U P A 3
H13D H 0.284057 0.791003 0.626812 0.049 Uiso 0.375(6) 1 calc R U P A 3
C12B C 0.4704(6) 0.7815(3) 0.5538(5) 0.037(2) Uani 0.375(6) 1 d . . P A 3
H12C H 0.437483 0.747291 0.563174 0.044 Uiso 0.375(6) 1 calc R U P A 3
H12D H 0.435487 0.794634 0.490824 0.044 Uiso 0.375(6) 1 calc R U P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.4647(6) . ?
Ru1 S2 2.4473(6) . ?
Ru1 Cl2 2.4166(6) . ?
Ru1 Cl1 2.4025(6) . ?
Ru1 P1 2.3491(6) . ?
Ru1 P2 2.3469(7) . ?
Co1 S1 2.2552(7) . ?
Co1 S2 2.2551(7) . ?
Co1 S3 2.1874(7) . ?
Co1 C4 2.104(2) . ?
Co1 C2 2.095(3) . ?
Co1 C3 2.109(3) . ?
Co1 C5 2.093(3) . ?
Co1 C1 2.117(3) . ?
S1 C11 1.838(3) . ?
S2 C14 1.826(3) . ?
S3 C13A 1.807(4) . ?
S3 C12A 1.801(5) . ?
S3 C13B 1.791(8) . ?
S3 C12B 1.838(8) . ?
P1 C27 1.844(3) . ?
P1 C21 1.834(3) . ?
P1 C15 1.855(3) . ?
P2 C33 1.843(3) . ?
P2 C45 1.857(3) . ?
P2 C39 1.847(3) . ?
C4 C3 1.421(4) . ?
C4 C5 1.428(4) . ?
C4 C9 1.494(4) . ?
C33 C34 1.377(4) . ?
C33 C38 1.399(4) . ?
C27 C32 1.393(4) . ?
C27 C28 1.395(4) . ?
C2 C3 1.434(4) . ?
C2 C1 1.411(5) . ?
C2 C7 1.486(4) . ?
C3 C8 1.495(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 C13A 1.483(6) . ?
C14 C13B 1.466(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 C12A 1.511(5) . ?
C11 C12B 1.424(9) . ?
C45 C50 1.377(4) . ?
C45 C46 1.373(4) . ?
C21 C26 1.380(4) . ?
C21 C22 1.409(4) . ?
C16 H16 0.9400 . ?
C16 C15 1.388(4) . ?
C16 C17 1.383(4) . ?
C15 C20 1.396(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.384(5) . ?
C34 H34 0.9400 . ?
C34 C35 1.387(4) . ?
C20 H20 0.9400 . ?
C20 C19 1.389(4) . ?
C39 C44 1.385(5) . ?
C39 C40 1.404(5) . ?
C38 H38 0.9400 . ?
C38 C37 1.387(5) . ?
C19 H19 0.9400 . ?
C19 C18 1.366(5) . ?
C5 C1 1.420(4) . ?
C5 C10 1.490(4) . ?
C44 H44 0.9400 . ?
C44 C43 1.397(5) . ?
C26 H26 0.9400 . ?
C26 C25 1.398(4) . ?
C1 C6 1.499(4) . ?
C32 H32 0.9400 . ?
C32 C31 1.384(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C22 H22 0.9400 . ?
C22 C23 1.365(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C18 H18 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C28 H28 0.9400 . ?
C28 C29 1.382(4) . ?
C24 H24 0.9400 . ?
C24 C25 1.378(5) . ?
C24 C23 1.387(5) . ?
C37 H37 0.9400 . ?
C37 C36 1.362(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C25 H25 0.9400 . ?
C36 H36 0.9400 . ?
C36 C35 1.376(5) . ?
C35 H35 0.9400 . ?
C23 H23 0.9400 . ?
C29 H29 0.9400 . ?
C29 C30 1.378(5) . ?
C43 H43 0.9400 . ?
C43 C42 1.372(8) . ?
C40 H40 0.9400 . ?
C40 C41 1.386(5) . ?
C31 H31 0.9400 . ?
C31 C30 1.360(6) . ?
C48 H48 0.9400 . ?
C48 C47 1.323(6) . ?
C48 C49 1.378(6) . ?
C50 H50 0.9400 . ?
C50 C49 1.380(5) . ?
C46 H46 0.9400 . ?
C46 C47 1.391(5) . ?
C30 H30 0.9400 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C42 H42 0.9400 . ?
C42 C41 1.380(8) . ?
C41 H41 0.9400 . ?
C47 H47 0.9400 . ?
C49 H49 0.9400 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C13B H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ru1 S1 76.85(2) . . ?
Cl2 Ru1 S1 96.40(2) . . ?
Cl2 Ru1 S2 96.24(2) . . ?
Cl1 Ru1 S1 85.08(2) . . ?
Cl1 Ru1 S2 83.96(2) . . ?
Cl1 Ru1 Cl2 178.51(2) . . ?
P1 Ru1 S1 88.25(2) . . ?
P1 Ru1 S2 165.09(2) . . ?
P1 Ru1 Cl2 86.03(2) . . ?
P1 Ru1 Cl1 94.16(2) . . ?
P2 Ru1 S1 165.24(2) . . ?
P2 Ru1 S2 91.11(2) . . ?
P2 Ru1 Cl2 93.33(2) . . ?
P2 Ru1 Cl1 85.19(2) . . ?
P2 Ru1 P1 103.50(2) . . ?
S2 Co1 S1 85.20(2) . . ?
S3 Co1 S1 90.42(3) . . ?
S3 Co1 S2 91.66(3) . . ?
C4 Co1 S1 94.71(8) . . ?
C4 Co1 S2 122.15(8) . . ?
C4 Co1 S3 146.08(8) . . ?
C4 Co1 C3 39.42(11) . . ?
C4 Co1 C1 65.97(11) . . ?
C2 Co1 S1 161.25(8) . . ?
C2 Co1 S2 102.09(9) . . ?
C2 Co1 S3 106.43(9) . . ?
C2 Co1 C4 66.73(11) . . ?
C2 Co1 C3 39.90(11) . . ?
C2 Co1 C1 39.15(12) . . ?
C3 Co1 S1 123.05(8) . . ?
C3 Co1 S2 94.73(8) . . ?
C3 Co1 S3 146.30(8) . . ?
C3 Co1 C1 65.79(11) . . ?
C5 Co1 S1 101.10(9) . . ?
C5 Co1 S2 160.73(8) . . ?
C5 Co1 S3 106.36(8) . . ?
C5 Co1 C4 39.77(11) . . ?
C5 Co1 C2 66.73(12) . . ?
C5 Co1 C3 66.50(11) . . ?
C5 Co1 C1 39.42(12) . . ?
C1 Co1 S1 136.83(10) . . ?
C1 Co1 S2 137.95(10) . . ?
C1 Co1 S3 87.69(8) . . ?
Co1 S1 Ru1 97.82(2) . . ?
C11 S1 Ru1 112.15(10) . . ?
C11 S1 Co1 102.73(9) . . ?
Co1 S2 Ru1 98.33(2) . . ?
C14 S2 Ru1 109.96(10) . . ?
C14 S2 Co1 101.26(10) . . ?
C13A S3 Co1 105.00(14) . . ?
C12A S3 Co1 102.56(14) . . ?
C12A S3 C13A 102.7(2) . . ?
C13B S3 Co1 101.6(3) . . ?
C13B S3 C12B 101.9(4) . . ?
C12B S3 Co1 104.6(2) . . ?
C27 P1 Ru1 115.93(9) . . ?
C27 P1 C15 101.04(12) . . ?
C21 P1 Ru1 124.12(9) . . ?
C21 P1 C27 104.01(12) . . ?
C21 P1 C15 95.06(12) . . ?
C15 P1 Ru1 112.62(8) . . ?
C33 P2 Ru1 119.19(9) . . ?
C33 P2 C45 97.89(13) . . ?
C33 P2 C39 101.74(14) . . ?
C45 P2 Ru1 114.38(9) . . ?
C39 P2 Ru1 119.98(10) . . ?
C39 P2 C45 99.83(13) . . ?
C3 C4 Co1 70.48(14) . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 C9 127.3(3) . . ?
C5 C4 Co1 69.70(15) . . ?
C5 C4 C9 124.5(3) . . ?
C9 C4 Co1 129.59(19) . . ?
C34 C33 P2 120.5(2) . . ?
C34 C33 C38 118.3(3) . . ?
C38 C33 P2 121.2(2) . . ?
C32 C27 P1 124.7(2) . . ?
C32 C27 C28 117.4(3) . . ?
C28 C27 P1 117.9(2) . . ?
C3 C2 Co1 70.60(15) . . ?
C3 C2 C7 125.4(3) . . ?
C1 C2 Co1 71.29(16) . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 C7 126.7(3) . . ?
C7 C2 Co1 128.6(2) . . ?
C4 C3 Co1 70.09(15) . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 C8 126.9(3) . . ?
C2 C3 Co1 69.50(15) . . ?
C2 C3 C8 124.9(3) . . ?
C8 C3 Co1 130.56(19) . . ?
S2 C14 H14A 108.7 . . ?
S2 C14 H14B 108.7 . . ?
S2 C14 H14C 108.0 . . ?
S2 C14 H14D 108.0 . . ?
H14A C14 H14B 107.6 . . ?
H14C C14 H14D 107.2 . . ?
C13A C14 S2 114.1(2) . . ?
C13A C14 H14A 108.7 . . ?
C13A C14 H14B 108.7 . . ?
C13B C14 S2 117.2(4) . . ?
C13B C14 H14C 108.0 . . ?
C13B C14 H14D 108.0 . . ?
S1 C11 H11A 108.4 . . ?
S1 C11 H11B 108.4 . . ?
S1 C11 H11C 109.2 . . ?
S1 C11 H11D 109.2 . . ?
H11A C11 H11B 107.5 . . ?
H11C C11 H11D 107.9 . . ?
C12A C11 S1 115.5(2) . . ?
C12A C11 H11A 108.4 . . ?
C12A C11 H11B 108.4 . . ?
C12B C11 S1 112.2(3) . . ?
C12B C11 H11C 109.2 . . ?
C12B C11 H11D 109.2 . . ?
C50 C45 P2 124.5(2) . . ?
C46 C45 P2 118.9(2) . . ?
C46 C45 C50 116.6(3) . . ?
C26 C21 P1 119.8(2) . . ?
C26 C21 C22 118.5(3) . . ?
C22 C21 P1 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C16 C15 P1 124.3(2) . . ?
C16 C15 C20 118.2(2) . . ?
C20 C15 P1 117.5(2) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C44 C39 P2 118.6(2) . . ?
C44 C39 C40 118.4(3) . . ?
C40 C39 P2 123.0(3) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.1(3) . . ?
C37 C38 H38 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C4 C5 Co1 70.53(15) . . ?
C4 C5 C10 125.6(3) . . ?
C1 C5 Co1 71.20(16) . . ?
C1 C5 C4 107.6(3) . . ?
C1 C5 C10 126.6(3) . . ?
C10 C5 Co1 127.9(2) . . ?
C39 C44 H44 119.6 . . ?
C39 C44 C43 120.7(4) . . ?
C43 C44 H44 119.6 . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C2 C1 Co1 69.56(15) . . ?
C2 C1 C5 108.9(3) . . ?
C2 C1 C6 124.9(3) . . ?
C5 C1 Co1 69.37(15) . . ?
C5 C1 C6 126.2(3) . . ?
C6 C1 Co1 129.2(2) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
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 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
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 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
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 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
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 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.1(3) . . ?
C35 C36 H36 119.9 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.1 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.1(5) . . ?
C42 C43 H43 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.6(3) . . ?
C49 C48 H48 120.7 . . ?
C45 C50 H50 119.3 . . ?
C45 C50 C49 121.3(4) . . ?
C49 C50 H50 119.3 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.4(4) . . ?
C47 C46 H46 119.3 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
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 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0(4) . . ?
C41 C42 H42 120.0 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
C48 C47 C46 121.5(4) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C48 C49 C50 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
S3 C13A H13A 109.2 . . ?
S3 C13A H13B 109.2 . . ?
C14 C13A S3 112.0(3) . . ?
C14 C13A H13A 109.2 . . ?
C14 C13A H13B 109.2 . . ?
H13A C13A H13B 107.9 . . ?
S3 C12A H12A 109.3 . . ?
S3 C12A H12B 109.3 . . ?
C11 C12A S3 111.4(3) . . ?
C11 C12A H12A 109.3 . . ?
C11 C12A H12B 109.3 . . ?
H12A C12A H12B 108.0 . . ?
S3 C13B H13C 108.8 . . ?
S3 C13B H13D 108.8 . . ?
C14 C13B S3 113.8(5) . . ?
C14 C13B H13C 108.8 . . ?
C14 C13B H13D 108.8 . . ?
H13C C13B H13D 107.7 . . ?
S3 C12B H12C 108.8 . . ?
S3 C12B H12D 108.8 . . ?
C11 C12B S3 113.7(5) . . ?
C11 C12B H12C 108.8 . . ?
C11 C12B H12D 108.8 . . ?
H12C C12B H12D 107.7 . . ?

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 C12A 116.0(3) . . . . ?
Ru1 S1 C11 C12B 67.3(4) . . . . ?
Ru1 S2 C14 C13A -67.7(3) . . . . ?
Ru1 S2 C14 C13B -114.8(4) . . . . ?
Ru1 P1 C27 C32 129.2(2) . . . . ?
Ru1 P1 C27 C28 -48.5(2) . . . . ?
Ru1 P1 C21 C26 4.7(3) . . . . ?
Ru1 P1 C21 C22 174.72(19) . . . . ?
Ru1 P1 C15 C16 97.2(2) . . . . ?
Ru1 P1 C15 C20 -82.2(2) . . . . ?
Ru1 P2 C33 C34 -15.6(3) . . . . ?
Ru1 P2 C33 C38 164.5(2) . . . . ?
Ru1 P2 C45 C50 112.0(3) . . . . ?
Ru1 P2 C45 C46 -68.2(3) . . . . ?
Ru1 P2 C39 C44 -52.6(3) . . . . ?
Ru1 P2 C39 C40 126.2(2) . . . . ?
Co1 S1 C11 C12A 12.0(3) . . . . ?
Co1 S1 C11 C12B -36.7(4) . . . . ?
Co1 S2 C14 C13A 35.6(3) . . . . ?
Co1 S2 C14 C13B -11.5(4) . . . . ?
Co1 S3 C13A C14 32.4(3) . . . . ?
Co1 S3 C12A C11 45.0(3) . . . . ?
Co1 S3 C13B C14 -41.4(6) . . . . ?
Co1 S3 C12B C11 -32.4(5) . . . . ?
Co1 C4 C3 C2 -59.42(18) . . . . ?
Co1 C4 C3 C8 126.4(3) . . . . ?
Co1 C4 C5 C1 61.92(18) . . . . ?
Co1 C4 C5 C10 -123.2(3) . . . . ?
Co1 C2 C3 C4 59.79(17) . . . . ?
Co1 C2 C3 C8 -125.8(3) . . . . ?
Co1 C2 C1 C5 -58.36(19) . . . . ?
Co1 C2 C1 C6 124.3(3) . . . . ?
Co1 C5 C1 C2 58.47(19) . . . . ?
Co1 C5 C1 C6 -124.2(3) . . . . ?
S1 C11 C12A S3 -38.0(4) . . . . ?
S1 C11 C12B S3 46.3(5) . . . . ?
S2 C14 C13A S3 -46.2(3) . . . . ?
S2 C14 C13B S3 36.1(7) . . . . ?
P1 C27 C32 C31 179.6(3) . . . . ?
P1 C27 C28 C29 -179.4(2) . . . . ?
P1 C21 C26 C25 170.1(2) . . . . ?
P1 C21 C22 C23 -171.0(2) . . . . ?
P1 C15 C20 C19 180.0(2) . . . . ?
P2 C33 C34 C35 -178.6(2) . . . . ?
P2 C33 C38 C37 177.5(3) . . . . ?
P2 C45 C50 C49 178.4(4) . . . . ?
P2 C45 C46 C47 -179.0(3) . . . . ?
P2 C39 C44 C43 -179.8(2) . . . . ?
P2 C39 C40 C41 -179.5(3) . . . . ?
C4 C5 C1 Co1 -61.49(18) . . . . ?
C4 C5 C1 C2 -3.0(3) . . . . ?
C4 C5 C1 C6 174.3(3) . . . . ?
C33 P2 C45 C50 -120.9(3) . . . . ?
C33 P2 C45 C46 59.0(3) . . . . ?
C33 P2 C39 C44 173.4(2) . . . . ?
C33 P2 C39 C40 -7.8(3) . . . . ?
C33 C34 C35 C36 1.2(5) . . . . ?
C33 C38 C37 C36 1.2(6) . . . . ?
C27 P1 C21 C26 140.2(2) . . . . ?
C27 P1 C21 C22 -49.8(3) . . . . ?
C27 P1 C15 C16 -27.1(3) . . . . ?
C27 P1 C15 C20 153.5(2) . . . . ?
C27 C32 C31 C30 1.2(5) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C3 C4 C5 Co1 -60.38(17) . . . . ?
C3 C4 C5 C1 1.5(3) . . . . ?
C3 C4 C5 C10 176.4(3) . . . . ?
C3 C2 C1 Co1 61.66(18) . . . . ?
C3 C2 C1 C5 3.3(3) . . . . ?
C3 C2 C1 C6 -174.1(3) . . . . ?
C45 P2 C33 C34 -139.3(2) . . . . ?
C45 P2 C33 C38 40.8(3) . . . . ?
C45 P2 C39 C44 73.1(2) . . . . ?
C45 P2 C39 C40 -108.1(3) . . . . ?
C45 C50 C49 C48 0.1(7) . . . . ?
C45 C46 C47 C48 1.4(7) . . . . ?
C21 P1 C27 C32 -10.6(3) . . . . ?
C21 P1 C27 C28 171.7(2) . . . . ?
C21 P1 C15 C16 -132.5(2) . . . . ?
C21 P1 C15 C20 48.1(2) . . . . ?
C21 C26 C25 C24 -0.4(5) . . . . ?
C21 C22 C23 C24 2.4(5) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C15 P1 C27 C32 -108.7(3) . . . . ?
C15 P1 C27 C28 73.5(2) . . . . ?
C15 P1 C21 C26 -117.1(2) . . . . ?
C15 P1 C21 C22 53.0(2) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C15 C20 C19 C18 -0.9(5) . . . . ?
C17 C16 C15 P1 -179.1(2) . . . . ?
C17 C16 C15 C20 0.3(4) . . . . ?
C34 C33 C38 C37 -2.5(5) . . . . ?
C20 C19 C18 C17 0.4(5) . . . . ?
C39 P2 C33 C34 118.9(2) . . . . ?
C39 P2 C33 C38 -61.0(3) . . . . ?
C39 P2 C45 C50 -17.5(3) . . . . ?
C39 P2 C45 C46 162.4(3) . . . . ?
C39 C44 C43 C42 -1.8(5) . . . . ?
C39 C40 C41 C42 0.5(6) . . . . ?
C38 C33 C34 C35 1.3(5) . . . . ?
C38 C37 C36 C35 1.3(6) . . . . ?
C5 C4 C3 Co1 59.88(17) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C5 C4 C3 C8 -173.8(3) . . . . ?
C44 C39 C40 C41 -0.7(5) . . . . ?
C44 C43 C42 C41 1.5(6) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?
C1 C2 C3 Co1 -62.10(19) . . . . ?
C1 C2 C3 C4 -2.3(3) . . . . ?
C1 C2 C3 C8 172.1(3) . . . . ?
C32 C27 C28 C29 2.7(4) . . . . ?
C32 C31 C30 C29 0.4(6) . . . . ?
C22 C21 C26 C25 -0.2(4) . . . . ?
C9 C4 C3 Co1 -125.4(3) . . . . ?
C9 C4 C3 C2 175.1(2) . . . . ?
C9 C4 C3 C8 0.9(4) . . . . ?
C9 C4 C5 Co1 124.8(3) . . . . ?
C9 C4 C5 C1 -173.3(2) . . . . ?
C9 C4 C5 C10 1.5(4) . . . . ?
C28 C27 C32 C31 -2.7(4) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C37 C36 C35 C34 -2.5(5) . . . . ?
C7 C2 C3 Co1 124.2(3) . . . . ?
C7 C2 C3 C4 -176.0(3) . . . . ?
C7 C2 C3 C8 -1.7(4) . . . . ?
C7 C2 C1 Co1 -124.7(3) . . . . ?
C7 C2 C1 C5 176.9(3) . . . . ?
C7 C2 C1 C6 -0.5(5) . . . . ?
C25 C24 C23 C22 -3.0(5) . . . . ?
C23 C24 C25 C26 1.9(5) . . . . ?
C43 C42 C41 C40 -0.8(7) . . . . ?
C40 C39 C44 C43 1.4(4) . . . . ?
C50 C45 C46 C47 0.8(6) . . . . ?
C46 C45 C50 C49 -1.5(6) . . . . ?
C10 C5 C1 Co1 123.8(3) . . . . ?
C10 C5 C1 C2 -177.8(3) . . . . ?
C10 C5 C1 C6 -0.4(5) . . . . ?
C47 C48 C49 C50 2.1(7) . . . . ?
C49 C48 C47 C46 -2.8(7) . . . . ?
C13A S3 C12A C11 -63.8(3) . . . . ?
C12A S3 C13A C14 139.4(3) . . . . ?
C13B S3 C12B C11 -137.8(5) . . . . ?
C12B S3 C13B C14 66.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2161679'
loop_
_audit_author_name
_audit_author_address
'wenjing dong'
;Dalian University of Technology 
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2021-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H47 Cl Co P2 Ru S3, C H2 Cl2, C24 H20 B'
_chemical_formula_sum            'C65 H69 B Cl3 Co P2 Ru S3'
_chemical_formula_weight         1285.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0693(10)
_cell_length_b                   27.421(2)
_cell_length_c                   18.1837(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.051(2)
_cell_angle_gamma                90
_cell_volume                     5906.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      28.052
_cell_measurement_theta_min      2.239
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.9147.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64814
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.381
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_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_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8880
_reflns_number_total             14408
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         14408
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.016
_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)+(0.0377P)²+8.7964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 P1, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C14(H14A,H14B), C12(H12A,H12B), C15(H15A,H15B), C11(H11A,
 H11B), C13(H13A,H13B), C65(H65A,H65B)
3.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C62(H62), C48(H48), C60(H60), C26(H26), C49(H49), C63(H63),
 C64(H64), C27(H27), C25(H25), C46(H46), C52(H52), C61(H61), C28(H28), C34(H34),
  C51(H51), C58(H58), C18(H18), C50(H50), C36(H36), C30(H30), C22(H22),
 C42(H42), C19(H19), C43(H43), C44(H44), C45(H45), C32(H32), C20(H20), C40(H40),
  C33(H33), C31(H31), C21(H21), C39(H39), C54(H54), C37(H37), C57(H57),
 C38(H38), C55(H55), C56(H56)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C),
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.40297(2) 0.67043(2) 0.62605(2) 0.02539(8) Uani 1 1 d . . . . .
Co1 Co 0.64904(4) 0.61610(2) 0.61227(3) 0.02423(12) Uani 1 1 d . . . . .
S1 S 0.59225(8) 0.67154(4) 0.68731(5) 0.0273(2) Uani 1 1 d . . . . .
S2 S 0.46773(8) 0.59416(3) 0.58082(5) 0.0269(2) Uani 1 1 d . . . . .
P1 P 0.34214(8) 0.74330(4) 0.66572(5) 0.0264(2) Uani 1 1 d . U . . .
P2 P 0.31196(8) 0.63798(4) 0.70887(5) 0.0268(2) Uani 1 1 d . . . . .
S3 S 0.61950(9) 0.66797(4) 0.51679(5) 0.0326(2) Uani 1 1 d . . . . .
Cl1 Cl 0.24055(9) 0.67183(4) 0.52652(6) 0.0444(3) Uani 1 1 d . . . . .
Cl2 Cl 0.06698(14) 0.58241(7) 0.91240(9) 0.0917(5) Uani 1 1 d . . . . .
Cl3 Cl 0.1938(2) 0.49482(8) 0.95061(16) 0.1551(10) Uani 1 1 d . . . . .
C59 C 0.8576(3) 0.82213(13) 0.61612(19) 0.0252(8) Uani 1 1 d . . . . .
C23 C 0.4057(3) 0.77444(14) 0.75293(19) 0.0257(8) Uani 1 1 d . . . . .
C47 C 0.9080(3) 0.80763(13) 0.76138(19) 0.0261(8) Uani 1 1 d . . . . .
C24 C 0.5003(3) 0.75719(14) 0.80111(19) 0.0296(9) Uani 1 1 d . . . . .
H24 H 0.534916 0.727749 0.789671 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3305(3) 0.79319(15) 0.5985(2) 0.0324(9) Uani 1 1 d . . . . .
C62 C 0.8259(3) 0.77106(15) 0.4775(2) 0.0347(10) Uani 1 1 d . . . . .
H62 H 0.815092 0.754254 0.430999 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3917(3) 0.60908(15) 0.7932(2) 0.0322(9) Uani 1 1 d . . . . .
C48 C 1.0163(3) 0.79315(14) 0.79605(19) 0.0296(9) Uani 1 1 d . . . . .
H48 H 1.079107 0.810491 0.784782 0.036 Uiso 1 1 calc R U . . .
C60 C 0.7672(3) 0.83105(14) 0.5582(2) 0.0312(9) Uani 1 1 d . . . . .
H60 H 0.713441 0.855004 0.565507 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4950(3) 0.82473(16) 0.8834(2) 0.0378(10) Uani 1 1 d . . . . .
H26 H 0.526213 0.842153 0.927671 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7269(3) 0.55295(14) 0.5831(2) 0.0329(9) Uani 1 1 d . . . . .
C49 C 1.0365(3) 0.75444(15) 0.8464(2) 0.0350(10) Uani 1 1 d . . . . .
H49 H 1.111923 0.745628 0.867644 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2068(3) 0.58985(14) 0.6771(2) 0.0314(9) Uani 1 1 d . . . . .
C53 C 0.7832(3) 0.88869(14) 0.7032(2) 0.0331(9) Uani 1 1 d . . . . .
C63 C 0.9155(3) 0.76039(15) 0.5331(2) 0.0365(10) Uani 1 1 d . . . . .
H63 H 0.967914 0.735946 0.525571 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7061(3) 0.54919(14) 0.6581(2) 0.0315(9) Uani 1 1 d . . . . .
C64 C 0.9301(3) 0.78519(15) 0.6008(2) 0.0381(10) Uani 1 1 d . . . . .
H64 H 0.992631 0.776666 0.638760 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3989(4) 0.84202(15) 0.8363(2) 0.0376(10) Uani 1 1 d . . . . .
H27 H 0.363309 0.870964 0.848758 0.045 Uiso 1 1 calc R U . . .
C1 C 0.8008(3) 0.59333(15) 0.5823(3) 0.0405(11) Uani 1 1 d . . . . .
C25 C 0.5451(3) 0.78251(16) 0.8660(2) 0.0356(10) Uani 1 1 d . . . . .
H25 H 0.610616 0.770577 0.898441 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2255(3) 0.68510(15) 0.7438(2) 0.0367(10) Uani 1 1 d . . . . .
H16A H 0.152897 0.670801 0.750683 0.044 Uiso 1 1 calc R U . . .
H16B H 0.265619 0.697472 0.792844 0.044 Uiso 1 1 calc R U . . .
C41 C 1.0019(3) 0.88323(13) 0.7041(2) 0.0300(9) Uani 1 1 d . . . . .
C46 C 1.0378(4) 0.91217(14) 0.7681(2) 0.0387(10) Uani 1 1 d . . . . .
H46 H 0.991688 0.913587 0.804894 0.046 Uiso 1 1 calc R U . . .
C52 C 0.8211(3) 0.78013(15) 0.7817(2) 0.0359(10) Uani 1 1 d . . . . .
H52 H 0.745327 0.787826 0.759416 0.043 Uiso 1 1 calc R U . . .
C61 C 0.7513(4) 0.80669(16) 0.4901(2) 0.0401(10) Uani 1 1 d . . . . .
H61 H 0.688484 0.814649 0.451894 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3553(3) 0.81719(15) 0.7719(2) 0.0366(10) Uani 1 1 d . . . . .
H28 H 0.289816 0.829300 0.739569 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4458(4) 0.60027(14) 0.4790(2) 0.0347(9) Uani 1 1 d . . . . .
H14A H 0.483365 0.572739 0.458477 0.042 Uiso 1 1 calc R U . . .
H14B H 0.363948 0.598129 0.458072 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8221(3) 0.61546(15) 0.6549(3) 0.0409(11) Uani 1 1 d . . . . .
C34 C 0.1938(3) 0.56744(16) 0.6081(2) 0.0415(11) Uani 1 1 d . . . . .
H34 H 0.239999 0.576904 0.573791 0.050 Uiso 1 1 calc R U . . .
C51 C 0.8401(4) 0.74217(16) 0.8329(2) 0.0424(11) Uani 1 1 d . . . . .
H51 H 0.777841 0.725141 0.845661 0.051 Uiso 1 1 calc R U . . .
C58 C 0.7648(4) 0.92772(15) 0.6529(2) 0.0442(11) Uani 1 1 d . . . . .
H58 H 0.817546 0.933051 0.621052 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5695(4) 0.72250(15) 0.5566(2) 0.0410(11) Uani 1 1 d . . . . .
H12A H 0.588056 0.751658 0.529159 0.049 Uiso 1 1 calc R U . . .
H12B H 0.486553 0.720993 0.552032 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7629(4) 0.58674(15) 0.7014(2) 0.0393(10) Uani 1 1 d . . . . .
C15 C 0.2029(3) 0.72815(16) 0.6859(2) 0.0391(10) Uani 1 1 d . U . . .
H15A H 0.170015 0.756534 0.707723 0.047 Uiso 1 1 calc R U . . .
H15B H 0.150511 0.717882 0.639779 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2402(4) 0.79536(17) 0.5377(2) 0.0460(11) Uani 1 1 d . . . . .
H18 H 0.181161 0.771983 0.532666 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6866(4) 0.51854(16) 0.5206(3) 0.0524(12) Uani 1 1 d . . . . .
H10A H 0.691314 0.534199 0.472875 0.079 Uiso 1 1 calc R U . . .
H10B H 0.608112 0.509493 0.520767 0.079 Uiso 1 1 calc R U . . .
H10C H 0.733898 0.489208 0.527002 0.079 Uiso 1 1 calc R U . . .
B1 B 0.8861(4) 0.85088(16) 0.6975(2) 0.0280(10) Uani 1 1 d . . . . .
C50 C 0.9485(4) 0.72891(15) 0.8656(2) 0.0383(10) Uani 1 1 d . . . . .
H50 H 0.962000 0.702773 0.900461 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4205(4) 0.63286(17) 0.8610(2) 0.0454(11) Uani 1 1 d . . . . .
H36 H 0.401551 0.666270 0.864887 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1378(4) 0.57508(16) 0.7262(2) 0.0446(11) Uani 1 1 d . . . . .
H30 H 0.146439 0.589610 0.774425 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6256(4) 0.72602(15) 0.6380(2) 0.0415(10) Uani 1 1 d . . . . .
H11A H 0.598307 0.755413 0.660674 0.050 Uiso 1 1 calc R U . . .
H11B H 0.708332 0.728871 0.642319 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4153(4) 0.82794(16) 0.6049(2) 0.0402(10) Uani 1 1 d . . . . .
H22 H 0.476461 0.826908 0.646449 0.048 Uiso 1 1 calc R U . . .
C42 C 1.0739(3) 0.88387(15) 0.6522(2) 0.0378(10) Uani 1 1 d . . . . .
H42 H 1.053933 0.865116 0.607692 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6387(4) 0.50844(15) 0.6832(3) 0.0473(12) Uani 1 1 d . . . . .
H9A H 0.567154 0.504838 0.647608 0.071 Uiso 1 1 calc R U . . .
H9B H 0.623324 0.515972 0.733016 0.071 Uiso 1 1 calc R U . . .
H9C H 0.681617 0.477968 0.685486 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2377(5) 0.8319(2) 0.4851(2) 0.0588(14) Uani 1 1 d . . . . .
H19 H 0.176272 0.833516 0.443741 0.071 Uiso 1 1 calc R U . . .
C43 C 1.1734(4) 0.91080(17) 0.6630(3) 0.0545(13) Uani 1 1 d . . . . .
H43 H 1.219316 0.910416 0.625999 0.065 Uiso 1 1 calc R U . . .
C44 C 1.2054(4) 0.93809(17) 0.7274(3) 0.0566(14) Uani 1 1 d . . . . .
H44 H 1.273639 0.956255 0.735438 0.068 Uiso 1 1 calc R U . . .
C13 C 0.4906(4) 0.64746(17) 0.4541(2) 0.0459(12) Uani 1 1 d . . . . .
H13A H 0.431973 0.672965 0.451615 0.055 Uiso 1 1 calc R U . . .
H13B H 0.506487 0.643193 0.403057 0.055 Uiso 1 1 calc R U . . .
C45 C 1.1366(4) 0.93854(16) 0.7798(3) 0.0519(13) Uani 1 1 d . . . . .
H45 H 1.157626 0.957193 0.824268 0.062 Uiso 1 1 calc R U . . .
C32 C 0.0452(4) 0.51720(17) 0.6369(3) 0.0550(13) Uani 1 1 d . . . . .
H32 H -0.009720 0.492355 0.623058 0.066 Uiso 1 1 calc R U . . .
C20 C 0.3224(5) 0.8657(2) 0.4915(3) 0.0594(15) Uani 1 1 d . . . . .
H20 H 0.319513 0.890355 0.454549 0.071 Uiso 1 1 calc R U . . .
C40 C 0.4252(4) 0.56096(17) 0.7885(2) 0.0467(11) Uani 1 1 d . . . . .
H40 H 0.407757 0.544284 0.741925 0.056 Uiso 1 1 calc R U . . .
C33 C 0.1136(4) 0.53115(18) 0.5887(3) 0.0552(13) Uani 1 1 d . . . . .
H33 H 0.105936 0.515752 0.541150 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7676(4) 0.59342(18) 0.7839(2) 0.0581(14) Uani 1 1 d . . . . .
H8A H 0.694876 0.584109 0.796277 0.087 Uiso 1 1 calc R U . . .
H8B H 0.783376 0.627682 0.797333 0.087 Uiso 1 1 calc R U . . .
H8C H 0.827425 0.572843 0.812057 0.087 Uiso 1 1 calc R U . . .
C31 C 0.0569(4) 0.53950(19) 0.7054(3) 0.0582(14) Uani 1 1 d . . . . .
H31 H 0.008921 0.530401 0.738882 0.070 Uiso 1 1 calc R U . . .
C21 C 0.4117(5) 0.86417(18) 0.5513(3) 0.0540(13) Uani 1 1 d . . . . .
H21 H 0.470282 0.887734 0.555735 0.065 Uiso 1 1 calc R U . . .
C39 C 0.4835(4) 0.53717(19) 0.8507(3) 0.0591(14) Uani 1 1 d . . . . .
H39 H 0.506508 0.504282 0.846793 0.071 Uiso 1 1 calc R U . . .
C6 C 0.8520(4) 0.60974(19) 0.5173(3) 0.0673(16) Uani 1 1 d . . . . .
H6A H 0.855050 0.645450 0.516516 0.101 Uiso 1 1 calc R U . . .
H6B H 0.805647 0.597965 0.470454 0.101 Uiso 1 1 calc R U . . .
H6C H 0.928523 0.596522 0.522606 0.101 Uiso 1 1 calc R U . . .
C54 C 0.7079(4) 0.88578(18) 0.7521(3) 0.0575(14) Uani 1 1 d . . . . .
H54 H 0.719774 0.861784 0.790468 0.069 Uiso 1 1 calc R U . . .
C37 C 0.4770(4) 0.6081(2) 0.9235(3) 0.0591(14) Uani 1 1 d . . . . .
H37 H 0.493802 0.624447 0.970465 0.071 Uiso 1 1 calc R U . . .
C57 C 0.6739(5) 0.9588(2) 0.6471(3) 0.0734(18) Uani 1 1 d . . . . .
H57 H 0.664630 0.984357 0.611122 0.088 Uiso 1 1 calc R U . . .
C38 C 0.5087(4) 0.5611(2) 0.9187(3) 0.0625(15) Uani 1 1 d . . . . .
H38 H 0.548031 0.544602 0.961843 0.075 Uiso 1 1 calc R U . . .
C7 C 0.8973(4) 0.65778(18) 0.6791(3) 0.0705(17) Uani 1 1 d . . . . .
H7A H 0.866829 0.676946 0.716171 0.106 Uiso 1 1 calc R U . . .
H7B H 0.901763 0.678264 0.635623 0.106 Uiso 1 1 calc R U . . .
H7C H 0.972935 0.646017 0.701521 0.106 Uiso 1 1 calc R U . . .
C55 C 0.6151(5) 0.9172(2) 0.7464(4) 0.084(2) Uani 1 1 d . . . . .
H55 H 0.564060 0.913641 0.779916 0.100 Uiso 1 1 calc R U . . .
C56 C 0.5973(6) 0.9533(2) 0.6923(4) 0.091(2) Uani 1 1 d . . . . .
H56 H 0.532837 0.973780 0.686908 0.109 Uiso 1 1 calc R U . . .
C65 C 0.1994(5) 0.5559(2) 0.9401(3) 0.087(2) Uani 1 1 d . . . . .
H65A H 0.245951 0.563341 0.902220 0.105 Uiso 1 1 calc R U . . .
H65B H 0.236915 0.570555 0.988154 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.3420(10) . ?
Ru1 S2 2.4306(10) . ?
Ru1 P1 2.2923(10) . ?
Ru1 P2 2.2137(10) . ?
Ru1 Cl1 2.4000(10) . ?
Co1 S1 2.2364(10) . ?
Co1 S2 2.2356(11) . ?
Co1 S3 2.2199(11) . ?
Co1 C5 2.086(4) . ?
Co1 C4 2.077(4) . ?
Co1 C1 2.104(4) . ?
Co1 C2 2.084(4) . ?
Co1 C3 2.076(4) . ?
S1 C11 1.827(4) . ?
S2 C14 1.827(4) . ?
P1 C23 1.835(3) . ?
P1 C17 1.822(4) . ?
P1 C15 1.836(4) . ?
P2 C35 1.827(4) . ?
P2 C29 1.845(4) . ?
P2 C16 1.848(4) . ?
S3 C12 1.814(4) . ?
S3 C13 1.832(4) . ?
Cl2 C65 1.740(6) . ?
Cl3 C65 1.688(7) . ?
C59 C60 1.385(5) . ?
C59 C64 1.401(5) . ?
C59 B1 1.654(5) . ?
C23 C24 1.382(5) . ?
C23 C28 1.394(5) . ?
C47 C48 1.396(5) . ?
C47 C52 1.398(5) . ?
C47 B1 1.646(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C17 C18 1.396(5) . ?
C17 C22 1.387(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.364(5) . ?
C62 C61 1.377(6) . ?
C35 C36 1.379(5) . ?
C35 C40 1.388(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(6) . ?
C26 C25 1.371(6) . ?
C5 C4 1.436(5) . ?
C5 C1 1.424(6) . ?
C5 C10 1.485(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(6) . ?
C29 C34 1.378(5) . ?
C29 C30 1.394(6) . ?
C53 C58 1.399(6) . ?
C53 B1 1.636(6) . ?
C53 C54 1.389(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(5) . ?
C4 C3 1.394(6) . ?
C4 C9 1.504(6) . ?
C64 H64 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.370(5) . ?
C1 C2 1.431(6) . ?
C1 C6 1.504(6) . ?
C25 H25 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.570(6) . ?
C41 C46 1.406(5) . ?
C41 B1 1.641(6) . ?
C41 C42 1.400(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.376(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.386(6) . ?
C61 H61 0.9500 . ?
C28 H28 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.506(6) . ?
C2 C3 1.440(6) . ?
C2 C7 1.487(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.378(6) . ?
C58 H58 0.9500 . ?
C58 C57 1.377(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.508(5) . ?
C3 C8 1.502(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.382(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C50 H50 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.386(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C21 1.387(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.368(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C45 H45 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.369(7) . ?
C32 C31 1.371(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.376(6) . ?
C33 H33 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C31 H31 0.9500 . ?
C21 H21 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.382(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.401(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.353(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.358(9) . ?
C38 H38 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.383(9) . ?
C56 H56 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 S2 79.89(3) . . ?
S1 Ru1 Cl1 160.01(4) . . ?
P1 Ru1 S1 100.43(3) . . ?
P1 Ru1 S2 178.48(4) . . ?
P1 Ru1 Cl1 87.63(4) . . ?
P2 Ru1 S1 104.34(4) . . ?
P2 Ru1 S2 96.77(4) . . ?
P2 Ru1 P1 84.59(4) . . ?
P2 Ru1 Cl1 94.55(4) . . ?
Cl1 Ru1 S2 91.59(3) . . ?
S2 Co1 S1 86.53(4) . . ?
S3 Co1 S1 91.12(4) . . ?
S3 Co1 S2 88.27(4) . . ?
C5 Co1 S1 157.65(11) . . ?
C5 Co1 S2 100.25(12) . . ?
C5 Co1 S3 110.22(11) . . ?
C5 Co1 C1 39.73(15) . . ?
C4 Co1 S1 118.20(11) . . ?
C4 Co1 S2 95.63(11) . . ?
C4 Co1 S3 150.56(11) . . ?
C4 Co1 C5 40.36(14) . . ?
C4 Co1 C1 66.63(16) . . ?
C4 Co1 C2 67.14(16) . . ?
C1 Co1 S1 138.04(13) . . ?
C1 Co1 S2 135.42(13) . . ?
C1 Co1 S3 90.29(12) . . ?
C2 Co1 S1 100.43(13) . . ?
C2 Co1 S2 162.74(12) . . ?
C2 Co1 S3 107.21(13) . . ?
C2 Co1 C5 67.65(16) . . ?
C2 Co1 C1 39.95(17) . . ?
C3 Co1 S1 91.25(12) . . ?
C3 Co1 S2 124.37(13) . . ?
C3 Co1 S3 147.37(13) . . ?
C3 Co1 C5 67.27(16) . . ?
C3 Co1 C4 39.22(16) . . ?
C3 Co1 C1 66.91(17) . . ?
C3 Co1 C2 40.52(17) . . ?
Co1 S1 Ru1 94.94(4) . . ?
C11 S1 Ru1 93.64(14) . . ?
C11 S1 Co1 97.72(14) . . ?
Co1 S2 Ru1 92.55(4) . . ?
C14 S2 Ru1 105.69(13) . . ?
C14 S2 Co1 100.32(14) . . ?
C23 P1 Ru1 124.85(12) . . ?
C23 P1 C15 100.35(17) . . ?
C17 P1 Ru1 115.56(12) . . ?
C17 P1 C23 101.32(17) . . ?
C17 P1 C15 110.38(19) . . ?
C15 P1 Ru1 103.10(14) . . ?
C35 P2 Ru1 119.68(13) . . ?
C35 P2 C29 99.93(18) . . ?
C35 P2 C16 104.84(18) . . ?
C29 P2 Ru1 118.40(13) . . ?
C29 P2 C16 102.01(18) . . ?
C16 P2 Ru1 109.81(14) . . ?
C12 S3 Co1 103.43(13) . . ?
C12 S3 C13 101.2(2) . . ?
C13 S3 Co1 106.25(14) . . ?
C60 C59 C64 114.0(3) . . ?
C60 C59 B1 126.5(3) . . ?
C64 C59 B1 119.5(3) . . ?
C24 C23 P1 123.1(3) . . ?
C24 C23 C28 118.5(3) . . ?
C28 C23 P1 118.3(3) . . ?
C48 C47 C52 114.3(3) . . ?
C48 C47 B1 122.2(3) . . ?
C52 C47 B1 123.3(3) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C18 C17 P1 120.7(3) . . ?
C22 C17 P1 119.9(3) . . ?
C22 C17 C18 119.3(4) . . ?
C63 C62 H62 120.7 . . ?
C63 C62 C61 118.7(4) . . ?
C61 C62 H62 120.7 . . ?
C36 C35 P2 123.2(3) . . ?
C36 C35 C40 118.6(4) . . ?
C40 C35 P2 118.3(3) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 C47 123.0(4) . . ?
C49 C48 H48 118.5 . . ?
C59 C60 H60 118.4 . . ?
C59 C60 C61 123.2(4) . . ?
C61 C60 H60 118.4 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(4) . . ?
C4 C5 Co1 69.5(2) . . ?
C4 C5 C10 126.1(4) . . ?
C1 C5 Co1 70.8(2) . . ?
C1 C5 C4 106.8(4) . . ?
C1 C5 C10 126.9(4) . . ?
C10 C5 Co1 128.7(3) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.7(4) . . ?
C50 C49 H49 119.7 . . ?
C34 C29 P2 123.8(3) . . ?
C34 C29 C30 118.4(4) . . ?
C30 C29 P2 117.8(3) . . ?
C58 C53 B1 118.1(4) . . ?
C54 C53 C58 114.9(4) . . ?
C54 C53 B1 127.0(4) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(4) . . ?
C64 C63 H63 120.0 . . ?
C5 C4 Co1 70.2(2) . . ?
C5 C4 C9 123.0(4) . . ?
C3 C4 Co1 70.3(2) . . ?
C3 C4 C5 109.1(4) . . ?
C3 C4 C9 127.8(4) . . ?
C9 C4 Co1 128.4(3) . . ?
C59 C64 H64 118.2 . . ?
C63 C64 C59 123.6(4) . . ?
C63 C64 H64 118.2 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C5 C1 Co1 69.5(2) . . ?
C5 C1 C2 108.8(4) . . ?
C5 C1 C6 126.4(4) . . ?
C2 C1 Co1 69.3(2) . . ?
C2 C1 C6 124.8(4) . . ?
C6 C1 Co1 128.6(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
P2 C16 H16A 109.8 . . ?
P2 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 P2 109.5(3) . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C46 C41 B1 119.3(3) . . ?
C42 C41 C46 114.7(4) . . ?
C42 C41 B1 126.0(3) . . ?
C41 C46 H46 118.5 . . ?
C45 C46 C41 123.0(4) . . ?
C45 C46 H46 118.5 . . ?
C47 C52 H52 118.4 . . ?
C51 C52 C47 123.1(4) . . ?
C51 C52 H52 118.4 . . ?
C62 C61 C60 120.4(4) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 121.0(4) . . ?
C27 C28 H28 119.5 . . ?
S2 C14 H14A 108.9 . . ?
S2 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C13 C14 S2 113.2(3) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C1 C2 Co1 70.8(2) . . ?
C1 C2 C3 106.8(4) . . ?
C1 C2 C7 126.5(5) . . ?
C3 C2 Co1 69.5(2) . . ?
C3 C2 C7 126.6(5) . . ?
C7 C2 Co1 128.0(3) . . ?
C29 C34 H34 119.8 . . ?
C29 C34 C33 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.6(4) . . ?
C50 C51 H51 119.7 . . ?
C53 C58 H58 118.4 . . ?
C57 C58 C53 123.2(5) . . ?
C57 C58 H58 118.4 . . ?
S3 C12 H12A 109.9 . . ?
S3 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C11 C12 S3 108.9(3) . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C4 C3 Co1 70.4(2) . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 C8 125.1(4) . . ?
C2 C3 Co1 70.0(2) . . ?
C2 C3 C8 126.3(4) . . ?
C8 C3 Co1 128.7(3) . . ?
P1 C15 H15A 110.8 . . ?
P1 C15 H15B 110.8 . . ?
C16 C15 P1 104.8(3) . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
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 . . ?
C47 B1 C59 105.4(3) . . ?
C53 B1 C59 109.2(3) . . ?
C53 B1 C47 115.6(3) . . ?
C53 B1 C41 107.4(3) . . ?
C41 B1 C59 110.6(3) . . ?
C41 B1 C47 108.6(3) . . ?
C49 C50 C51 118.2(4) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
S1 C11 H11A 109.8 . . ?
S1 C11 H11B 109.8 . . ?
C12 C11 S1 109.3(3) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C17 C22 H22 119.7 . . ?
C17 C22 C21 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C41 C42 H42 118.6 . . ?
C43 C42 C41 122.8(4) . . ?
C43 C42 H42 118.6 . . ?
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 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 118.9(5) . . ?
C45 C44 H44 120.5 . . ?
S3 C13 H13A 109.0 . . ?
S3 C13 H13B 109.0 . . ?
C14 C13 S3 112.8(3) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C33 C32 H32 120.4 . . ?
C33 C32 C31 119.2(4) . . ?
C31 C32 H32 120.4 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.6(4) . . ?
C39 C40 H40 119.7 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 H33 119.5 . . ?
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 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
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 . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 122.0(5) . . ?
C55 C54 H54 119.0 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 120.9(5) . . ?
C38 C37 H37 119.5 . . ?
C58 C57 H57 119.7 . . ?
C56 C57 C58 120.6(6) . . ?
C56 C57 H57 119.7 . . ?
C39 C38 H38 120.2 . . ?
C37 C38 C39 119.6(4) . . ?
C37 C38 H38 120.2 . . ?
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 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.3(6) . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 118.7(6) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
Cl2 C65 H65A 108.9 . . ?
Cl2 C65 H65B 108.9 . . ?
Cl3 C65 Cl2 113.1(4) . . ?
Cl3 C65 H65A 108.9 . . ?
Cl3 C65 H65B 108.9 . . ?
H65A C65 H65B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C11 C12 -41.9(3) . . . . ?
Ru1 S2 C14 C13 48.5(3) . . . . ?
Ru1 P1 C23 C24 2.9(4) . . . . ?
Ru1 P1 C23 C28 -176.2(3) . . . . ?
Ru1 P1 C17 C18 76.3(3) . . . . ?
Ru1 P1 C17 C22 -99.9(3) . . . . ?
Ru1 P1 C15 C16 55.9(3) . . . . ?
Ru1 P2 C35 C36 95.8(4) . . . . ?
Ru1 P2 C35 C40 -83.8(3) . . . . ?
Ru1 P2 C29 C34 10.6(4) . . . . ?
Ru1 P2 C29 C30 -170.2(3) . . . . ?
Ru1 P2 C16 C15 21.5(3) . . . . ?
Co1 S1 C11 C12 53.6(3) . . . . ?
Co1 S2 C14 C13 -47.1(3) . . . . ?
Co1 S3 C12 C11 32.5(3) . . . . ?
Co1 S3 C13 C14 -4.9(4) . . . . ?
Co1 C5 C4 C3 -59.8(3) . . . . ?
Co1 C5 C4 C9 123.5(4) . . . . ?
Co1 C5 C1 C2 58.2(3) . . . . ?
Co1 C5 C1 C6 -123.5(4) . . . . ?
Co1 C4 C3 C2 -59.9(3) . . . . ?
Co1 C4 C3 C8 124.1(4) . . . . ?
Co1 C1 C2 C3 60.5(3) . . . . ?
Co1 C1 C2 C7 -123.5(4) . . . . ?
Co1 C2 C3 C4 60.2(3) . . . . ?
Co1 C2 C3 C8 -123.9(4) . . . . ?
S2 C14 C13 S3 34.8(4) . . . . ?
P1 C23 C24 C25 179.5(3) . . . . ?
P1 C23 C28 C27 179.9(3) . . . . ?
P1 C17 C18 C19 -175.8(3) . . . . ?
P1 C17 C22 C21 175.4(3) . . . . ?
P2 C35 C36 C37 177.3(4) . . . . ?
P2 C35 C40 C39 -178.8(4) . . . . ?
P2 C29 C34 C33 179.3(3) . . . . ?
P2 C29 C30 C31 179.5(3) . . . . ?
P2 C16 C15 P1 -49.3(3) . . . . ?
S3 C12 C11 S1 -58.7(4) . . . . ?
C59 C60 C61 C62 1.2(7) . . . . ?
C23 P1 C17 C18 -145.8(3) . . . . ?
C23 P1 C17 C22 38.0(3) . . . . ?
C23 P1 C15 C16 -73.8(3) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C47 C48 C49 C50 -1.3(6) . . . . ?
C47 C52 C51 C50 -1.5(6) . . . . ?
C24 C23 C28 C27 0.7(6) . . . . ?
C17 P1 C23 C24 -129.6(3) . . . . ?
C17 P1 C23 C28 51.3(3) . . . . ?
C17 P1 C15 C16 179.9(2) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C17 C22 C21 C20 0.5(7) . . . . ?
C62 C63 C64 C59 -0.9(7) . . . . ?
C35 P2 C29 C34 -121.2(4) . . . . ?
C35 P2 C29 C30 58.0(4) . . . . ?
C35 P2 C16 C15 151.2(3) . . . . ?
C35 C36 C37 C38 2.6(8) . . . . ?
C35 C40 C39 C38 0.4(8) . . . . ?
C48 C47 C52 C51 1.0(6) . . . . ?
C48 C47 B1 C59 100.1(4) . . . . ?
C48 C47 B1 C53 -139.2(3) . . . . ?
C48 C47 B1 C41 -18.4(5) . . . . ?
C48 C49 C50 C51 0.9(6) . . . . ?
C60 C59 C64 C63 1.7(6) . . . . ?
C60 C59 B1 C47 130.4(4) . . . . ?
C60 C59 B1 C53 5.5(5) . . . . ?
C60 C59 B1 C41 -112.5(4) . . . . ?
C26 C27 C28 C23 0.5(6) . . . . ?
C5 C4 C3 Co1 59.7(3) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C5 C4 C3 C8 -176.2(4) . . . . ?
C5 C1 C2 Co1 -58.3(3) . . . . ?
C5 C1 C2 C3 2.1(4) . . . . ?
C5 C1 C2 C7 178.1(4) . . . . ?
C29 P2 C35 C36 -133.2(4) . . . . ?
C29 P2 C35 C40 47.2(4) . . . . ?
C29 P2 C16 C15 -105.0(3) . . . . ?
C29 C34 C33 C32 0.6(7) . . . . ?
C29 C30 C31 C32 1.8(7) . . . . ?
C53 C58 C57 C56 1.3(8) . . . . ?
C53 C54 C55 C56 -1.7(9) . . . . ?
C63 C62 C61 C60 -0.2(6) . . . . ?
C4 C5 C1 Co1 -60.5(3) . . . . ?
C4 C5 C1 C2 -2.3(4) . . . . ?
C4 C5 C1 C6 176.1(4) . . . . ?
C64 C59 C60 C61 -1.9(6) . . . . ?
C64 C59 B1 C47 -50.6(5) . . . . ?
C64 C59 B1 C53 -175.4(3) . . . . ?
C64 C59 B1 C41 66.6(5) . . . . ?
C27 C26 C25 C24 0.5(6) . . . . ?
C1 C5 C4 Co1 61.3(3) . . . . ?
C1 C5 C4 C3 1.5(4) . . . . ?
C1 C5 C4 C9 -175.1(4) . . . . ?
C1 C2 C3 Co1 -61.3(3) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C1 C2 C3 C8 174.8(4) . . . . ?
C25 C26 C27 C28 -1.1(6) . . . . ?
C16 P2 C35 C36 -27.8(4) . . . . ?
C16 P2 C35 C40 152.5(3) . . . . ?
C16 P2 C29 C34 131.1(4) . . . . ?
C16 P2 C29 C30 -49.6(4) . . . . ?
C41 C46 C45 C44 0.9(7) . . . . ?
C41 C42 C43 C44 0.6(7) . . . . ?
C46 C41 B1 C59 177.2(3) . . . . ?
C46 C41 B1 C47 -67.6(4) . . . . ?
C46 C41 B1 C53 58.1(4) . . . . ?
C46 C41 C42 C43 0.3(6) . . . . ?
C52 C47 C48 C49 0.3(5) . . . . ?
C52 C47 B1 C59 -75.3(4) . . . . ?
C52 C47 B1 C53 45.4(5) . . . . ?
C52 C47 B1 C41 166.1(3) . . . . ?
C52 C51 C50 C49 0.4(6) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
C28 C23 C24 C25 -1.3(6) . . . . ?
C34 C29 C30 C31 -1.2(6) . . . . ?
C58 C53 B1 C59 -64.7(5) . . . . ?
C58 C53 B1 C47 176.6(3) . . . . ?
C58 C53 B1 C41 55.2(4) . . . . ?
C58 C53 C54 C55 5.3(7) . . . . ?
C58 C57 C56 C55 2.8(9) . . . . ?
C12 S3 C13 C14 -112.6(3) . . . . ?
C15 P1 C23 C24 117.0(3) . . . . ?
C15 P1 C23 C28 -62.2(3) . . . . ?
C15 P1 C17 C18 -40.2(4) . . . . ?
C15 P1 C17 C22 143.6(3) . . . . ?
C18 C17 C22 C21 -0.8(6) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C10 C5 C4 Co1 -123.5(4) . . . . ?
C10 C5 C4 C3 176.7(4) . . . . ?
C10 C5 C4 C9 0.0(6) . . . . ?
C10 C5 C1 Co1 124.4(4) . . . . ?
C10 C5 C1 C2 -177.3(4) . . . . ?
C10 C5 C1 C6 1.0(7) . . . . ?
B1 C59 C60 C61 177.3(4) . . . . ?
B1 C59 C64 C63 -177.5(4) . . . . ?
B1 C47 C48 C49 -175.5(3) . . . . ?
B1 C47 C52 C51 176.8(4) . . . . ?
B1 C53 C58 C57 173.0(4) . . . . ?
B1 C53 C54 C55 -172.7(4) . . . . ?
B1 C41 C46 C45 176.8(4) . . . . ?
B1 C41 C42 C43 -177.4(4) . . . . ?
C36 C35 C40 C39 1.6(7) . . . . ?
C36 C37 C38 C39 -0.6(8) . . . . ?
C30 C29 C34 C33 0.1(6) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
C42 C41 C46 C45 -1.0(6) . . . . ?
C42 C41 B1 C59 -5.3(5) . . . . ?
C42 C41 B1 C47 109.9(4) . . . . ?
C42 C41 B1 C53 -124.3(4) . . . . ?
C42 C43 C44 C45 -0.8(7) . . . . ?
C9 C4 C3 Co1 -123.9(4) . . . . ?
C9 C4 C3 C2 176.2(4) . . . . ?
C9 C4 C3 C8 0.2(6) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C43 C44 C45 C46 0.1(7) . . . . ?
C13 S3 C12 C11 142.4(3) . . . . ?
C40 C35 C36 C37 -3.0(7) . . . . ?
C40 C39 C38 C37 -0.9(8) . . . . ?
C33 C32 C31 C30 -1.0(7) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C6 C1 C2 Co1 123.3(4) . . . . ?
C6 C1 C2 C3 -176.2(4) . . . . ?
C6 C1 C2 C7 -0.2(7) . . . . ?
C54 C53 C58 C57 -5.2(6) . . . . ?
C54 C53 B1 C59 113.2(4) . . . . ?
C54 C53 B1 C47 -5.4(6) . . . . ?
C54 C53 B1 C41 -126.8(4) . . . . ?
C54 C55 C56 C57 -2.6(9) . . . . ?
C7 C2 C3 Co1 122.7(4) . . . . ?
C7 C2 C3 C4 -177.2(4) . . . . ?
C7 C2 C3 C8 -1.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2161676'
loop_
_audit_author_name
_audit_author_address
dongwenjing
;Dalian University of Technology 
China
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.460(3)
_cell_length_b                   30.325(6)
_cell_length_c                   21.269(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.809(4)
_cell_angle_gamma                90
_cell_volume                     7366(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    233.0
_cell_measurement_theta_max      25.381
_cell_measurement_theta_min      2.232
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.861
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_preparation       ?
_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
_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_ambient_temperature      233.0
_diffrn_detector_area_resol_mean ?
_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_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8025
_reflns_number_total             12976
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 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)'
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.064
_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
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.76381(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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 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) . ?

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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2161678'
loop_
_audit_author_name
_audit_author_address
dongwenjing
;Dalian University of Technology 
China
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C H2 Cl2), C40 H47 Cl Co N2 P2 Ru S3, C24 H20 B'
_chemical_formula_sum            'C65 H69 B Cl3 Co N2 P2 Ru S3'
_chemical_formula_weight         1313.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0693(9)
_cell_length_b                   14.2710(10)
_cell_length_c                   35.980(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.294(2)
_cell_angle_gamma                90
_cell_volume                     6186.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      28.208
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1534 before and 0.0839 after correction.
The Ratio of minimum to maximum transmission is 0.8452.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6303
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0771
_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       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            59823
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_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_source                   'sealed tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7782
_reflns_number_total             10888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         10888
_refine_ls_number_restraints     1125
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      1.284
_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)+(0.0277P)²+53.4898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ru1-P2 \\sim Ru1A-P2
 with sigma of 0.02
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 Ru1-S2 \\sim Ru1A-S2A
 with sigma of 0.02
 C4-C1 \\sim C4A-C1A
 with sigma of 0.04
 Ru1-P1 \\sim Ru1A-P1
 with sigma of 0.02
 Co1-S2 \\sim Co1A-S2A
 with sigma of 0.02
 C5-C2 \\sim C5A-C2A
 with sigma of 0.04
 Ru1-S1 \\sim Ru1A-S1A
 with sigma of 0.02
 Ru1-Cl1 \\sim Ru1A-Cl1A
 with sigma of 0.02
 Co1-S1 \\sim Co1A-S1A
 with sigma of 0.02
 Ru1-N1 \\sim Ru1A-N1A
 with sigma of 0.02
 C8-C2 \\sim C8A-C2A
 with sigma of 0.04
 Co1-S3 \\sim Co1A-S3A
 with sigma of 0.02
 C1-C10 \\sim C1A-C10A
 with sigma of 0.04
 S3-C1 \\sim S3A-C1A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.04
 S3-C4 \\sim S3A-C4A
 with sigma of 0.04
 C3-C8 \\sim C3A-C8A
 with sigma of 0.02
 C4-C9 \\sim C4A-C9A
 with sigma of 0.02
 C3-C9 \\sim C3A-C9A
 with sigma of 0.04
 S2-C14 \\sim S2A-C14A
 with sigma of 0.02
 C5-C10 \\sim C5A-C10A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.04
 S1-C11 \\sim S1A-C11A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C2-C7 \\sim C2A-C7A
 with sigma of 0.02
 S3-C13 \\sim S3A-C13A
 with sigma of 0.02
 Ru1-Co1 \\sim Ru1A-Co1A
 with sigma of 0.04
 S3-C3 \\sim S3A-C3A
 with sigma of 0.04
 S3-C12 \\sim S3A-C12A
 with sigma of 0.02
 N2-N1 \\sim N2A-N1A
 with sigma of 0.02
 S3-C5 \\sim S3A-C5A
 with sigma of 0.04
 S3-C2 \\sim S3A-C2A
 with sigma of 0.04
 Co1-C3 \\sim Co1A-C3A
 with sigma of 0.04
 S3-C11 \\sim S3A-C11A
 with sigma of 0.04
 Co1-C4 \\sim Co1A-C4A
 with sigma of 0.04
 Co1-C5 \\sim Co1A-C5A
 with sigma of 0.04
 Co1-C8 \\sim Co1A-C8A
 with sigma of 0.04
 Co1-C1 \\sim Co1A-C1A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.04
 Co1-C2 \\sim Co1A-C2A
 with sigma of 0.04
 Co1-C9 \\sim Co1A-C9A
 with sigma of 0.04
 Co1-C10 \\sim Co1A-C10A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.04
 C13-C12 \\sim C13A-C12A
 with sigma of 0.04
 Co1-C11 \\sim Co1A-C11A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 Cl1-N1 \\sim Cl1A-N1A
 with sigma of 0.04
 Co1-C14 \\sim Co1A-C14A
 with sigma of 0.04
 Ru1-N2 \\sim Ru1A-N2A
 with sigma of 0.04
 Co1-C13 \\sim Co1A-C13A
 with sigma of 0.04
 Ru1-C11 \\sim Ru1A-C11A
 with sigma of 0.04
 Co1-C6 \\sim Co1A-C6A
 with sigma of 0.04
 Co1-C12 \\sim Co1A-C12A
 with sigma of 0.04
 Ru1-C14 \\sim Ru1A-C14A
 with sigma of 0.04
 Co1-C7 \\sim Co1A-C7A
 with sigma of 0.04
 C4-C8 \\sim C4A-C8A
 with sigma of 0.04
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C4-C10 \\sim C4A-C10A
 with sigma of 0.04
 S3-C14 \\sim S3A-C14A
 with sigma of 0.04
 C5-C1 \\sim C5A-C1A
 with sigma of 0.04
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.04
 S2-C3 \\sim S2A-C3A
 with sigma of 0.04
 S2-C4 \\sim S2A-C4A
 with sigma of 0.04
 S2-C5 \\sim S2A-C5A
 with sigma of 0.04
 S2-C1 \\sim S2A-C1A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 S2-C2 \\sim S2A-C2A
 with sigma of 0.04
 S1-C3 \\sim S1A-C3A
 with sigma of 0.04
 S1-C4 \\sim S1A-C4A
 with sigma of 0.04
 S1-C5 \\sim S1A-C5A
 with sigma of 0.04
 S1-C1 \\sim S1A-C1A
 with sigma of 0.04
 S1-C2 \\sim S1A-C2A
 with sigma of 0.04
 P2-S2 \\sim P2-S2A
 with sigma of 0.04
 P2-S1 \\sim P2-S1A
 with sigma of 0.04
 P2-Cl1 \\sim P2-Cl1A
 with sigma of 0.04
 P2-N1 \\sim P2-N1A
 with sigma of 0.04
 S2-P1 \\sim S2A-P1
 with sigma of 0.04
 S2-S1 \\sim S2A-S1A
 with sigma of 0.04
 S2-Cl1 \\sim S2A-Cl1A
 with sigma of 0.04
 S2-S3 \\sim S2A-S3A
 with sigma of 0.04
 S2-N1 \\sim S2A-N1A
 with sigma of 0.04
 S2-C13 \\sim S2A-C13A
 with sigma of 0.04
 P1-S1 \\sim P1-S1A
 with sigma of 0.04
 P1-Cl1 \\sim P1-Cl1A
 with sigma of 0.04
 P1-N1 \\sim P1-N1A
 with sigma of 0.04
 S1-Cl1 \\sim S1A-Cl1A
 with sigma of 0.04
 S1-S3 \\sim S1A-S3A
 with sigma of 0.04
 S1-N1 \\sim S1A-N1A
 with sigma of 0.04
 S1-C12 \\sim S1A-C12A
 with sigma of 0.04
 Cl2-C65 \\sim Cl3-C65
 with sigma of 0.02
 Cl2-C65 \\sim Cl2A-C65A
 with sigma of 0.02
 Cl2-Cl3 \\sim Cl2A-Cl3A
 with sigma of 0.04
 Cl3-C65 \\sim Cl3A-C65A
 with sigma of 0.02
 Cl2A-C65A \\sim Cl2B-C65B
 with sigma of 0.02
 C65A-Cl3A \\sim C65B-Cl3B
 with sigma of 0.02
 Cl2A-Cl3A \\sim Cl2B-Cl3B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Ru1 \\sim Co1 \\sim Cl1 \\sim S1 \\sim S2 \\sim S3 \\sim N1 \\sim N2 \\sim C1
\\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim Ru1A \\sim Co1A \\sim Cl1A
\\sim S1A \\sim S2A \\sim S3A \\sim N1A \\sim N2A \\sim C1A \\sim C2A \\sim C3A
\\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim
C11A \\sim C12A \\sim C13A \\sim C14A: within 2.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2.5A
Cl3 \\sim Cl2 \\sim C65: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C65 \\sim Cl2 \\sim Cl3 \\sim Cl3B \\sim C65B \\sim Cl2B \\sim Cl2A \\sim C65A
\\sim Cl3A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Cl2 \\sim C65 \\sim Cl3 \\sim C65A \\sim Cl2A \\sim Cl3A \\sim C65B \\sim Cl2B
\\sim Cl3B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl2, Cl3, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2A, C65A, Cl3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl3, Cl2, C65
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C65B, Cl3B, Cl2B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 1*[Sof(Cl2)+Sof(Cl3)+Sof(C65)+Sof(H65A)+Sof(H65B)]+1*[Sof(Cl2A)+Sof(C65A)+
 Sof(H65C)+Sof(H65D)+Sof(Cl3A)]+1*[Sof(C65B)+Sof(H65E)+Sof(H65F)+Sof(Cl2B)+
 Sof(Cl3B)]=1 with esd of 0.0001
 Sof(Ru1A)=Sof(Co1A)=Sof(Cl1A)=Sof(S1A)=Sof(S2A)=Sof(S3A)=Sof(N1A)=Sof(N2A)=
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(Ru1)=Sof(Co1)=Sof(Cl1)=Sof(S1)=Sof(S2)=Sof(S3)=Sof(N1)=Sof(N2)=Sof(C1)=
 Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=FVAR(1)
 Sof(Cl2)=Sof(Cl3)=Sof(C65)=Sof(H65A)=Sof(H65B)=FVAR(2)
 Sof(Cl2A)=Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(Cl3A)=FVAR(3)
 Sof(C65B)=Sof(H65E)=Sof(H65F)=Sof(Cl2B)=Sof(Cl3B)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C27(H27A,H27B), C28(H28A,H28B), C11(H11A,H11B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C11A(H11C,H11D), C12A(H12C,H12D),
 C13A(H13C,H13D), C14A(H14C,H14D), C65A(H65C,H65D), C65B(H65E,H65F)
6.b Me refined with riding coordinates:
 C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10D,H10E,H10F)
6.c 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), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64)
6.d 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl -0.1880(6) 0.3650(5) 0.5517(2) 0.105(2) Uani 0.527(3) 1 d D U P A 1
Cl3 Cl -0.3652(10) 0.5062(7) 0.5120(3) 0.119(4) Uani 0.527(3) 1 d D U P A 1
C65 C -0.249(2) 0.5036(15) 0.5572(7) 0.107(5) Uani 0.527(3) 1 d D U P A 1
H65A H -0.284673 0.512673 0.581075 0.128 Uiso 0.527(3) 1 calc R U P A 1
H65B H -0.190434 0.551077 0.554723 0.128 Uiso 0.527(3) 1 calc R U P A 1
P1 P 0.71192(17) 0.05324(16) 0.62857(6) 0.0329(5) Uani 1 1 d D . . . .
P2 P 0.53803(17) -0.10565(15) 0.63370(6) 0.0296(5) Uani 1 1 d D . . . .
C15 C 0.7989(7) 0.0589(6) 0.5891(2) 0.042(2) Uani 1 1 d . . . . .
C16 C 0.8841(8) -0.0025(7) 0.5834(3) 0.054(3) Uani 1 1 d . . . . .
H16 H 0.899016 -0.052248 0.600509 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9480(10) 0.0074(10) 0.5531(4) 0.079(4) Uani 1 1 d . . . . .
H17 H 1.004585 -0.036995 0.548926 0.095 Uiso 1 1 calc R U . . .
C18 C 0.9310(12) 0.0784(10) 0.5298(4) 0.082(4) Uani 1 1 d . . . . .
H18 H 0.979499 0.086419 0.510179 0.099 Uiso 1 1 calc R U . . .
C19 C 0.8459(11) 0.1405(9) 0.5331(3) 0.078(4) Uani 1 1 d . . . . .
H19 H 0.832444 0.189493 0.515540 0.094 Uiso 1 1 calc R U . . .
C20 C 0.7794(9) 0.1290(8) 0.5634(3) 0.059(3) Uani 1 1 d . . . . .
H20 H 0.719179 0.170814 0.566277 0.071 Uiso 1 1 calc R U . . .
C21 C 0.7675(6) 0.1473(6) 0.6588(2) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.8288(7) 0.1283(7) 0.6914(3) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.842000 0.065385 0.699045 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8715(8) 0.2028(8) 0.7133(3) 0.054(3) Uani 1 1 d . . . . .
H23 H 0.915067 0.190520 0.735556 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8504(8) 0.2926(8) 0.7024(3) 0.055(3) Uani 1 1 d . . . . .
H24 H 0.877963 0.342590 0.717769 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7907(8) 0.3126(7) 0.6701(3) 0.056(3) Uani 1 1 d . . . . .
H25 H 0.779169 0.375585 0.662326 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7472(8) 0.2389(6) 0.6490(2) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.701950 0.252081 0.627142 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7508(7) -0.0556(6) 0.6527(2) 0.040(2) Uani 1 1 d . . . . .
H27A H 0.831254 -0.067659 0.651399 0.048 Uiso 1 1 calc R U . . .
H27B H 0.733307 -0.051941 0.679242 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6842(7) -0.1323(6) 0.6332(3) 0.045(2) Uani 1 1 d . . . . .
H28A H 0.699634 -0.192854 0.645923 0.054 Uiso 1 1 calc R U . . .
H28B H 0.705848 -0.137999 0.607191 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4641(7) -0.1928(6) 0.6049(2) 0.036(2) Uani 1 1 d . . . . .
C30 C 0.5132(8) -0.2498(7) 0.5804(3) 0.053(3) Uani 1 1 d . . . . .
H30 H 0.591381 -0.246776 0.578773 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4524(10) -0.3123(7) 0.5578(3) 0.064(3) Uani 1 1 d . . . . .
H31 H 0.489048 -0.349942 0.540511 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3431(10) -0.3197(8) 0.5601(3) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.301177 -0.361427 0.544246 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2923(11) -0.2661(7) 0.5856(4) 0.084(4) Uani 1 1 d . . . . .
H33 H 0.214440 -0.271320 0.587739 0.101 Uiso 1 1 calc R U . . .
C34 C 0.3522(9) -0.2051(8) 0.6081(3) 0.074(4) Uani 1 1 d . . . . .
H34 H 0.315653 -0.170409 0.626319 0.089 Uiso 1 1 calc R U . . .
C35 C 0.4956(7) -0.1401(5) 0.6795(2) 0.0309(19) Uani 1 1 d . . . . .
C36 C 0.5512(8) -0.2081(8) 0.7006(2) 0.055(3) Uani 1 1 d . . . . .
H36 H 0.620418 -0.230946 0.693109 0.066 Uiso 1 1 calc R U . . .
C37 C 0.5082(9) -0.2428(8) 0.7321(2) 0.059(3) Uani 1 1 d . . . . .
H37 H 0.547401 -0.289608 0.746223 0.071 Uiso 1 1 calc R U . . .
C38 C 0.4078(8) -0.2100(7) 0.7434(2) 0.052(3) Uani 1 1 d . . . . .
H38 H 0.377754 -0.234867 0.765187 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3518(8) -0.1422(7) 0.7234(2) 0.052(3) Uani 1 1 d . . . . .
H39 H 0.282579 -0.119725 0.731017 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3969(7) -0.1063(6) 0.6919(2) 0.042(2) Uani 1 1 d . . . . .
H40 H 0.359282 -0.057320 0.678564 0.051 Uiso 1 1 calc R U . . .
Ru1 Ru 0.52260(7) 0.04687(6) 0.61493(3) 0.0231(2) Uani 0.902(2) 1 d D U P B 1
Co1 Co 0.30980(11) 0.20720(10) 0.59898(4) 0.0313(3) Uani 0.902(2) 1 d D U P B 1
Cl1 Cl 0.5540(2) -0.01970(17) 0.55494(6) 0.0408(6) Uani 0.902(2) 1 d D U P B 1
S1 S 0.49229(19) 0.20820(16) 0.59039(6) 0.0313(5) Uani 0.902(2) 1 d D U P B 1
S2 S 0.32022(17) 0.05150(17) 0.60786(6) 0.0307(5) Uani 0.902(2) 1 d D U P B 1
S3 S 0.2720(2) 0.1855(2) 0.53966(7) 0.0501(7) Uani 0.902(2) 1 d D U P B 1
N1 N 0.5098(6) 0.0905(5) 0.6661(2) 0.0276(15) Uani 0.902(2) 1 d D U P B 1
N2 N 0.5152(8) 0.1086(6) 0.6934(3) 0.034(2) Uani 0.902(2) 1 d D U P B 1
C1 C 0.1844(8) 0.3104(7) 0.6002(3) 0.0421(15) Uani 0.902(2) 1 d D U P B 1
C2 C 0.2881(8) 0.3480(7) 0.6110(3) 0.0408(15) Uani 0.902(2) 1 d D U P B 1
C3 C 0.3273(7) 0.3038(6) 0.6440(2) 0.0337(15) Uani 0.902(2) 1 d D U P B 1
C4 C 0.2513(7) 0.2325(6) 0.6520(2) 0.0346(15) Uani 0.902(2) 1 d D U P B 1
C5 C 0.1615(8) 0.2355(7) 0.6249(3) 0.0405(15) Uani 0.902(2) 1 d D U P B 1
C6 C 0.1069(9) 0.3428(8) 0.5688(3) 0.057(3) Uani 0.902(2) 1 d D U P B 1
H6A H 0.149067 0.355317 0.546874 0.085 Uiso 0.902(2) 1 calc R U P B 1
H6B H 0.069412 0.400325 0.576130 0.085 Uiso 0.902(2) 1 calc R U P B 1
H6C H 0.051482 0.294074 0.562890 0.085 Uiso 0.902(2) 1 calc R U P B 1
C7 C 0.3423(10) 0.4307(7) 0.5942(3) 0.057(3) Uani 0.902(2) 1 d D U P B 1
H7A H 0.418085 0.414140 0.588227 0.085 Uiso 0.902(2) 1 calc R U P B 1
H7B H 0.344588 0.482860 0.611901 0.085 Uiso 0.902(2) 1 calc R U P B 1
H7C H 0.299772 0.449340 0.571335 0.085 Uiso 0.902(2) 1 calc R U P B 1
C8 C 0.4333(8) 0.3300(7) 0.6652(3) 0.040(2) Uani 0.902(2) 1 d D U P B 1
H8A H 0.445692 0.287971 0.686584 0.060 Uiso 0.902(2) 1 calc R U P B 1
H8B H 0.428289 0.394785 0.674023 0.060 Uiso 0.902(2) 1 calc R U P B 1
H8C H 0.495220 0.324472 0.648891 0.060 Uiso 0.902(2) 1 calc R U P B 1
C9 C 0.2486(8) 0.1739(7) 0.6854(3) 0.041(2) Uani 0.902(2) 1 d D U P B 1
H9A H 0.245126 0.107779 0.678107 0.061 Uiso 0.902(2) 1 calc R U P B 1
H9B H 0.183147 0.189886 0.698979 0.061 Uiso 0.902(2) 1 calc R U P B 1
H9C H 0.315834 0.184970 0.701385 0.061 Uiso 0.902(2) 1 calc R U P B 1
C10 C 0.0578(8) 0.1793(8) 0.6249(3) 0.051(3) Uani 0.902(2) 1 d D U P B 1
H10A H 0.023990 0.175586 0.599559 0.077 Uiso 0.902(2) 1 calc R U P B 1
H10B H 0.005797 0.209163 0.641206 0.077 Uiso 0.902(2) 1 calc R U P B 1
H10C H 0.075217 0.115971 0.634086 0.077 Uiso 0.902(2) 1 calc R U P B 1
C11 C 0.4979(9) 0.2087(8) 0.5389(2) 0.049(2) Uani 0.902(2) 1 d D U P B 1
H11A H 0.554971 0.254064 0.531749 0.058 Uiso 0.902(2) 1 calc R U P B 1
H11B H 0.520516 0.145782 0.530509 0.058 Uiso 0.902(2) 1 calc R U P B 1
C12 C 0.3901(9) 0.2337(8) 0.5198(3) 0.056(2) Uani 0.902(2) 1 d D U P B 1
H12A H 0.390553 0.212766 0.493540 0.067 Uiso 0.902(2) 1 calc R U P B 1
H12B H 0.382920 0.302815 0.519611 0.067 Uiso 0.902(2) 1 calc R U P B 1
C13 C 0.2941(9) 0.0612(7) 0.5316(3) 0.053(2) Uani 0.902(2) 1 d D U P B 1
H13A H 0.247460 0.041230 0.509461 0.064 Uiso 0.902(2) 1 calc R U P B 1
H13B H 0.372691 0.050907 0.526156 0.064 Uiso 0.902(2) 1 calc R U P B 1
C14 C 0.2678(8) 0.0039(7) 0.5630(3) 0.046(2) Uani 0.902(2) 1 d D U P B 1
H14A H 0.299527 -0.059432 0.559912 0.055 Uiso 0.902(2) 1 calc R U P B 1
H14B H 0.186217 -0.002810 0.563241 0.055 Uiso 0.902(2) 1 calc R U P B 1
Ru1A Ru 0.5187(6) 0.0711(6) 0.6307(2) 0.0286(18) Uani 0.098(2) 1 d D U P B 2
Co1A Co 0.3013(11) 0.2345(9) 0.6117(3) 0.0400(16) Uani 0.098(2) 1 d D U P B 2
Cl1A Cl 0.548(2) 0.0747(15) 0.6965(4) 0.030(5) Uani 0.098(2) 1 d D U P B 2
S1A S 0.3180(11) 0.0910(10) 0.6314(5) 0.033(2) Uani 0.098(2) 1 d D U P B 2
S2A S 0.4842(12) 0.2344(10) 0.6179(5) 0.038(2) Uani 0.098(2) 1 d D U P B 2
S3A S 0.2897(17) 0.2887(14) 0.6681(5) 0.044(2) Uani 0.098(2) 1 d D U P B 2
N1A N 0.512(3) 0.051(2) 0.5766(5) 0.029(3) Uani 0.098(2) 1 d D U P B 2
N2A N 0.490(6) 0.035(5) 0.5495(8) 0.034(6) Uani 0.098(2) 1 d D U P B 2
C1A C 0.168(3) 0.326(2) 0.5939(10) 0.041(2) Uani 0.098(2) 1 d D U P B 2
C2A C 0.141(2) 0.232(2) 0.5863(9) 0.042(2) Uani 0.098(2) 1 d D U P B 2
C3A C 0.213(3) 0.199(2) 0.5604(8) 0.043(2) Uani 0.098(2) 1 d D U P B 2
C4A C 0.293(3) 0.271(2) 0.5548(7) 0.043(2) Uani 0.098(2) 1 d D U P B 2
C5A C 0.265(3) 0.3502(19) 0.5757(9) 0.042(2) Uani 0.098(2) 1 d D U P B 2
C6A C 0.107(5) 0.388(4) 0.6199(17) 0.046(5) Uani 0.098(2) 1 d D U P B 2
H6AA H 0.140759 0.450483 0.620687 0.070 Uiso 0.098(2) 1 calc R U P B 2
H6AB H 0.028948 0.392930 0.611106 0.070 Uiso 0.098(2) 1 calc R U P B 2
H6AC H 0.111991 0.360700 0.644979 0.070 Uiso 0.098(2) 1 calc R U P B 2
C7A C 0.044(4) 0.180(5) 0.6001(19) 0.046(7) Uani 0.098(2) 1 d D U P B 2
H7AA H 0.007103 0.219038 0.618177 0.069 Uiso 0.098(2) 1 calc R U P B 2
H7AB H -0.008809 0.165848 0.579077 0.069 Uiso 0.098(2) 1 calc R U P B 2
H7AC H 0.069315 0.121719 0.612007 0.069 Uiso 0.098(2) 1 calc R U P B 2
C8A C 0.208(5) 0.107(3) 0.5407(16) 0.047(6) Uani 0.098(2) 1 d D U P B 2
H8AA H 0.269281 0.102521 0.523982 0.070 Uiso 0.098(2) 1 calc R U P B 2
H8AB H 0.214542 0.055919 0.558991 0.070 Uiso 0.098(2) 1 calc R U P B 2
H8AC H 0.137209 0.101146 0.526102 0.070 Uiso 0.098(2) 1 calc R U P B 2
C9A C 0.377(5) 0.275(5) 0.5271(15) 0.050(6) Uani 0.098(2) 1 d D U P B 2
H9AA H 0.384149 0.212802 0.515762 0.075 Uiso 0.098(2) 1 calc R U P B 2
H9AB H 0.354379 0.320519 0.507869 0.075 Uiso 0.098(2) 1 calc R U P B 2
H9AC H 0.448294 0.293416 0.539236 0.075 Uiso 0.098(2) 1 calc R U P B 2
C10A C 0.322(6) 0.443(3) 0.577(2) 0.049(7) Uani 0.098(2) 1 d D U P B 2
H10D H 0.387578 0.439894 0.561938 0.073 Uiso 0.098(2) 1 calc R U P B 2
H10E H 0.271527 0.491228 0.567004 0.073 Uiso 0.098(2) 1 calc R U P B 2
H10F H 0.346122 0.457907 0.602787 0.073 Uiso 0.098(2) 1 calc R U P B 2
C11A C 0.271(4) 0.097(2) 0.6798(9) 0.036(4) Uani 0.098(2) 1 d D U P B 2
H11C H 0.189684 0.086449 0.679279 0.044 Uiso 0.098(2) 1 calc R U P B 2
H11D H 0.307526 0.047080 0.694993 0.044 Uiso 0.098(2) 1 calc R U P B 2
C12A C 0.297(6) 0.189(2) 0.6969(8) 0.039(4) Uani 0.098(2) 1 d D U P B 2
H12C H 0.372909 0.185380 0.708661 0.047 Uiso 0.098(2) 1 calc R U P B 2
H12D H 0.245708 0.198636 0.717071 0.047 Uiso 0.098(2) 1 calc R U P B 2
C13A C 0.425(3) 0.341(4) 0.6795(14) 0.038(4) Uani 0.098(2) 1 d D U P B 2
H13C H 0.418137 0.409590 0.675681 0.046 Uiso 0.098(2) 1 calc R U P B 2
H13D H 0.443716 0.330478 0.706290 0.046 Uiso 0.098(2) 1 calc R U P B 2
C14A C 0.515(3) 0.308(3) 0.6589(12) 0.037(4) Uani 0.098(2) 1 d D U P B 2
H14C H 0.565841 0.272137 0.676283 0.044 Uiso 0.098(2) 1 calc R U P B 2
H14D H 0.556925 0.363299 0.650760 0.044 Uiso 0.098(2) 1 calc R U P B 2
C41 C -0.0259(8) 0.6601(7) 0.6099(2) 0.045(2) Uani 1 1 d . . . . .
C42 C 0.0389(9) 0.5987(7) 0.5905(3) 0.056(3) Uani 1 1 d . . . . .
H42 H 0.080758 0.552056 0.603888 0.067 Uiso 1 1 calc R U . . .
C43 C 0.0441(10) 0.6035(9) 0.5524(3) 0.070(3) Uani 1 1 d . . . . .
H43 H 0.088604 0.559688 0.540113 0.084 Uiso 1 1 calc R U . . .
C44 C -0.0124(12) 0.6689(9) 0.5324(3) 0.079(4) Uani 1 1 d . . . . .
H44 H -0.007435 0.671338 0.506137 0.095 Uiso 1 1 calc R U . . .
C45 C -0.0782(10) 0.7330(8) 0.5500(3) 0.069(3) Uani 1 1 d . . . . .
H45 H -0.118840 0.779687 0.536237 0.083 Uiso 1 1 calc R U . . .
C46 C -0.0827(8) 0.7270(7) 0.5884(3) 0.053(3) Uani 1 1 d . . . . .
H46 H -0.127152 0.771097 0.600630 0.064 Uiso 1 1 calc R U . . .
C47 C -0.1484(8) 0.6217(6) 0.6686(2) 0.045(2) Uani 1 1 d . . . . .
C48 C -0.2465(9) 0.6156(6) 0.6460(3) 0.048(2) Uani 1 1 d . . . . .
H48 H -0.244861 0.635853 0.620889 0.058 Uiso 1 1 calc R U . . .
C49 C -0.3451(9) 0.5820(7) 0.6581(3) 0.061(3) Uani 1 1 d . . . . .
H49 H -0.408596 0.578804 0.641247 0.074 Uiso 1 1 calc R U . . .
C50 C -0.3527(10) 0.5530(7) 0.6942(3) 0.066(3) Uani 1 1 d . . . . .
H50 H -0.420422 0.529375 0.702635 0.079 Uiso 1 1 calc R U . . .
C51 C -0.2601(10) 0.5592(7) 0.7176(3) 0.060(3) Uani 1 1 d . . . . .
H51 H -0.263796 0.541866 0.742949 0.072 Uiso 1 1 calc R U . . .
C52 C -0.1632(9) 0.5896(7) 0.7050(3) 0.055(3) Uani 1 1 d . . . . .
H52 H -0.100035 0.589369 0.722036 0.066 Uiso 1 1 calc R U . . .
C53 C 0.0680(9) 0.5918(7) 0.6742(2) 0.051(3) Uani 1 1 d . . . . .
C54 C 0.0521(10) 0.4935(7) 0.6743(3) 0.061(3) Uani 1 1 d . . . . .
H54 H -0.014170 0.468449 0.662675 0.073 Uiso 1 1 calc R U . . .
C55 C 0.1303(12) 0.4322(9) 0.6907(3) 0.078(4) Uani 1 1 d . . . . .
H55 H 0.116778 0.366602 0.690460 0.094 Uiso 1 1 calc R U . . .
C56 C 0.2269(12) 0.4668(12) 0.7074(3) 0.089(5) Uani 1 1 d . . . . .
H56 H 0.279740 0.425742 0.719269 0.107 Uiso 1 1 calc R U . . .
C57 C 0.2462(11) 0.5609(10) 0.7066(4) 0.085(4) Uani 1 1 d . . . . .
H57 H 0.313986 0.585573 0.717177 0.102 Uiso 1 1 calc R U . . .
C58 C 0.1658(9) 0.6214(8) 0.6901(3) 0.067(3) Uani 1 1 d . . . . .
H58 H 0.181045 0.686750 0.690095 0.081 Uiso 1 1 calc R U . . .
C59 C -0.0077(7) 0.7677(6) 0.6710(2) 0.040(2) Uani 1 1 d . . . . .
C60 C 0.0619(7) 0.8282(7) 0.6532(3) 0.048(2) Uani 1 1 d . . . . .
H60 H 0.092372 0.807552 0.630867 0.058 Uiso 1 1 calc R U . . .
C61 C 0.0896(8) 0.9167(7) 0.6661(3) 0.051(2) Uani 1 1 d . . . . .
H61 H 0.137124 0.955354 0.652542 0.061 Uiso 1 1 calc R U . . .
C62 C 0.0478(8) 0.9491(7) 0.6988(3) 0.052(3) Uani 1 1 d . . . . .
H62 H 0.067821 1.009064 0.708516 0.062 Uiso 1 1 calc R U . . .
C63 C -0.0227(8) 0.8923(7) 0.7166(2) 0.046(2) Uani 1 1 d . . . . .
H63 H -0.053781 0.914228 0.738616 0.056 Uiso 1 1 calc R U . . .
C64 C -0.0509(8) 0.8026(6) 0.7034(2) 0.045(2) Uani 1 1 d . . . . .
H64 H -0.100101 0.764911 0.716720 0.054 Uiso 1 1 calc R U . . .
B1 B -0.0302(9) 0.6610(8) 0.6558(3) 0.048(3) Uani 1 1 d . . . . .
Cl2A Cl -0.3398(13) 0.4018(12) 0.5771(4) 0.111(4) Uani 0.259(3) 1 d D U P C 2
C65A C -0.202(3) 0.429(4) 0.5448(12) 0.112(6) Uani 0.259(3) 1 d D U P C 2
H65C H -0.139966 0.458254 0.559485 0.134 Uiso 0.259(3) 1 calc R U P C 2
H65D H -0.176329 0.371691 0.532280 0.134 Uiso 0.259(3) 1 calc R U P C 2
Cl3A Cl -0.2827(15) 0.5232(12) 0.5070(4) 0.098(4) Uani 0.259(3) 1 d D U P C 2
C65B C -0.288(4) 0.560(2) 0.5444(16) 0.102(6) Uani 0.214(3) 1 d D U P D 3
H65E H -0.242268 0.580813 0.524116 0.122 Uiso 0.214(3) 1 calc R U P D 3
H65F H -0.310322 0.613596 0.559580 0.122 Uiso 0.214(3) 1 calc R U P D 3
Cl2B Cl -0.4241(16) 0.4776(17) 0.5251(6) 0.102(5) Uani 0.214(3) 1 d D U P D 3
Cl3B Cl -0.2156(16) 0.4525(14) 0.5759(5) 0.111(4) Uani 0.214(3) 1 d D U P D 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 C65 2.125(18) . ?
Cl3 C65 2.082(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
P1 C15 1.815(9) . ?
P1 C21 1.830(9) . ?
P1 C27 1.829(8) . ?
P1 Ru1 2.311(2) . ?
P1 Ru1A 2.351(8) . ?
P2 C28 1.806(9) . ?
P2 C29 1.819(8) . ?
P2 C35 1.820(8) . ?
P2 Ru1 2.284(2) . ?
P2 Ru1A 2.534(8) . ?
C15 C16 1.376(13) . ?
C15 C20 1.373(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.323(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(12) . ?
C21 C26 1.372(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.359(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(12) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.507(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.359(12) . ?
C29 C34 1.373(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.330(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(11) . ?
C35 C40 1.383(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(12) . ?
C40 H40 0.9500 . ?
Ru1 Cl1 2.408(2) . ?
Ru1 S1 2.485(2) . ?
Ru1 S2 2.442(2) . ?
Ru1 N1 1.959(8) . ?
Co1 S1 2.242(3) . ?
Co1 S2 2.247(3) . ?
Co1 S3 2.179(3) . ?
Co1 C1 2.115(9) . ?
Co1 C2 2.074(10) . ?
Co1 C3 2.129(9) . ?
Co1 C4 2.103(9) . ?
Co1 C5 2.104(10) . ?
S1 C11 1.858(9) . ?
S2 C14 1.829(9) . ?
S3 C12 1.770(12) . ?
S3 C13 1.821(11) . ?
N1 N2 1.015(10) . ?
C1 C2 1.396(14) . ?
C1 C5 1.426(14) . ?
C1 C6 1.499(13) . ?
C2 C3 1.404(12) . ?
C2 C7 1.494(14) . ?
C3 C4 1.410(13) . ?
C3 C8 1.499(12) . ?
C4 C5 1.416(12) . ?
C4 C9 1.464(13) . ?
C5 C10 1.488(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.481(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.446(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
Ru1A Cl1A 2.377(15) . ?
Ru1A S1A 2.441(14) . ?
Ru1A S2A 2.407(14) . ?
Ru1A N1A 1.963(17) . ?
Co1A S1A 2.173(15) . ?
Co1A S2A 2.206(15) . ?
Co1A S3A 2.183(15) . ?
Co1A C1A 2.15(2) . ?
Co1A C2A 2.09(2) . ?
Co1A C3A 2.14(2) . ?
Co1A C4A 2.11(2) . ?
Co1A C5A 2.13(2) . ?
S1A C11A 1.86(2) . ?
S2A C14A 1.83(2) . ?
S3A C12A 1.76(2) . ?
S3A C13A 1.82(2) . ?
N1A N2A 1.02(2) . ?
C1A C2A 1.41(3) . ?
C1A C5A 1.42(3) . ?
C1A C6A 1.50(2) . ?
C2A C3A 1.39(3) . ?
C2A C7A 1.50(2) . ?
C3A C4A 1.43(3) . ?
C3A C8A 1.50(2) . ?
C4A C5A 1.41(3) . ?
C4A C9A 1.46(2) . ?
C5A C10A 1.49(2) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.47(2) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.44(2) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C41 C42 1.388(13) . ?
C41 C46 1.385(13) . ?
C41 B1 1.655(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.342(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(13) . ?
C47 C52 1.407(12) . ?
C47 B1 1.624(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(14) . ?
C50 H50 0.9500 . ?
C50 C51 1.362(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.350(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.416(14) . ?
C53 C58 1.349(14) . ?
C53 B1 1.654(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(18) . ?
C56 H56 0.9500 . ?
C56 C57 1.364(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.405(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(12) . ?
C59 C64 1.397(12) . ?
C59 B1 1.636(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.386(13) . ?
C62 H62 0.9500 . ?
C62 C63 1.362(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.400(13) . ?
C64 H64 0.9500 . ?
Cl2A C65A 2.12(2) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A Cl3A 2.11(2) . ?
C65B H65E 0.9900 . ?
C65B H65F 0.9900 . ?
C65B Cl2B 2.10(2) . ?
C65B Cl3B 2.07(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 C65 H65A 111.9 . . ?
Cl2 C65 H65B 111.9 . . ?
Cl3 C65 Cl2 99.6(10) . . ?
Cl3 C65 H65A 111.9 . . ?
Cl3 C65 H65B 111.9 . . ?
H65A C65 H65B 109.6 . . ?
C15 P1 C21 102.9(4) . . ?
C15 P1 C27 105.4(4) . . ?
C15 P1 Ru1 116.4(3) . . ?
C15 P1 Ru1A 129.7(4) . . ?
C21 P1 Ru1 118.6(3) . . ?
C21 P1 Ru1A 103.4(3) . . ?
C27 P1 C21 105.4(4) . . ?
C27 P1 Ru1 106.9(3) . . ?
C27 P1 Ru1A 107.7(3) . . ?
C28 P2 C29 107.3(4) . . ?
C28 P2 C35 106.1(4) . . ?
C28 P2 Ru1 105.1(3) . . ?
C28 P2 Ru1A 107.3(4) . . ?
C29 P2 C35 100.1(4) . . ?
C29 P2 Ru1 117.0(3) . . ?
C29 P2 Ru1A 127.9(3) . . ?
C35 P2 Ru1 120.2(3) . . ?
C35 P2 Ru1A 106.1(3) . . ?
C16 C15 P1 124.0(8) . . ?
C20 C15 P1 118.4(7) . . ?
C20 C15 C16 117.7(9) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(11) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(13) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.1(12) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.4 . . ?
C18 C19 C20 117.3(12) . . ?
C20 C19 H19 121.4 . . ?
C15 C20 C19 121.7(11) . . ?
C15 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 P1 121.5(7) . . ?
C26 C21 P1 119.5(6) . . ?
C26 C21 C22 119.0(8) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(9) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(9) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(9) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.4(10) . . ?
C26 C25 H25 120.8 . . ?
C21 C26 C25 121.8(8) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
P1 C27 H27A 110.5 . . ?
P1 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C28 C27 P1 106.3(5) . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
P2 C28 H28A 109.7 . . ?
P2 C28 H28B 109.7 . . ?
C27 C28 P2 109.7(6) . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 P2 124.1(7) . . ?
C30 C29 C34 116.4(8) . . ?
C34 C29 P2 119.5(7) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 121.9(9) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(10) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(10) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(12) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.4(10) . . ?
C33 C34 H34 119.3 . . ?
C36 C35 P2 122.3(7) . . ?
C36 C35 C40 117.8(8) . . ?
C40 C35 P2 119.5(6) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(9) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(9) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(9) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.3(9) . . ?
C40 C39 H39 120.4 . . ?
C35 C40 H40 119.2 . . ?
C39 C40 C35 121.6(8) . . ?
C39 C40 H40 119.2 . . ?
P1 Ru1 Cl1 90.06(9) . . ?
P1 Ru1 S1 99.35(8) . . ?
P1 Ru1 S2 172.67(9) . . ?
P2 Ru1 P1 84.94(8) . . ?
P2 Ru1 Cl1 82.80(8) . . ?
P2 Ru1 S1 174.84(8) . . ?
P2 Ru1 S2 96.93(8) . . ?
Cl1 Ru1 S1 94.28(8) . . ?
Cl1 Ru1 S2 97.20(8) . . ?
S2 Ru1 S1 79.17(8) . . ?
N1 Ru1 P1 85.3(2) . . ?
N1 Ru1 P2 92.0(2) . . ?
N1 Ru1 Cl1 173.3(2) . . ?
N1 Ru1 S1 91.3(2) . . ?
N1 Ru1 S2 87.5(2) . . ?
S1 Co1 S2 88.77(9) . . ?
S3 Co1 S1 91.03(11) . . ?
S3 Co1 S2 90.33(11) . . ?
C1 Co1 S1 135.1(3) . . ?
C1 Co1 S2 136.1(3) . . ?
C1 Co1 S3 90.6(3) . . ?
C1 Co1 C3 64.7(4) . . ?
C2 Co1 S1 99.2(3) . . ?
C2 Co1 S2 159.2(3) . . ?
C2 Co1 S3 108.6(3) . . ?
C2 Co1 C1 38.9(4) . . ?
C2 Co1 C3 39.0(3) . . ?
C2 Co1 C4 65.9(4) . . ?
C2 Co1 C5 66.5(4) . . ?
C3 Co1 S1 92.6(3) . . ?
C3 Co1 S2 122.0(3) . . ?
C3 Co1 S3 147.5(3) . . ?
C4 Co1 S1 120.5(3) . . ?
C4 Co1 S2 93.4(3) . . ?
C4 Co1 S3 148.3(3) . . ?
C4 Co1 C1 65.4(4) . . ?
C4 Co1 C3 38.9(3) . . ?
C4 Co1 C5 39.3(3) . . ?
C5 Co1 S1 158.0(3) . . ?
C5 Co1 S2 99.7(3) . . ?
C5 Co1 S3 109.0(3) . . ?
C5 Co1 C1 39.5(4) . . ?
C5 Co1 C3 65.6(4) . . ?
Co1 S1 Ru1 94.06(9) . . ?
C11 S1 Ru1 110.1(4) . . ?
C11 S1 Co1 103.3(3) . . ?
Co1 S2 Ru1 95.11(9) . . ?
C14 S2 Ru1 112.0(3) . . ?
C14 S2 Co1 103.2(3) . . ?
C12 S3 Co1 102.3(4) . . ?
C12 S3 C13 100.7(5) . . ?
C13 S3 Co1 105.7(3) . . ?
N2 N1 Ru1 170.9(8) . . ?
C2 C1 Co1 69.0(5) . . ?
C2 C1 C5 108.5(8) . . ?
C2 C1 C6 127.0(10) . . ?
C5 C1 Co1 69.8(5) . . ?
C5 C1 C6 124.5(10) . . ?
C6 C1 Co1 128.0(7) . . ?
C1 C2 Co1 72.1(6) . . ?
C1 C2 C3 108.3(9) . . ?
C1 C2 C7 126.7(9) . . ?
C3 C2 Co1 72.6(5) . . ?
C3 C2 C7 124.3(9) . . ?
C7 C2 Co1 128.1(7) . . ?
C2 C3 Co1 68.4(5) . . ?
C2 C3 C4 107.8(8) . . ?
C2 C3 C8 123.7(9) . . ?
C4 C3 Co1 69.6(5) . . ?
C4 C3 C8 128.5(8) . . ?
C8 C3 Co1 126.4(6) . . ?
C3 C4 Co1 71.5(5) . . ?
C3 C4 C5 108.5(8) . . ?
C3 C4 C9 128.6(8) . . ?
C5 C4 Co1 70.4(5) . . ?
C5 C4 C9 122.0(9) . . ?
C9 C4 Co1 132.1(7) . . ?
C1 C5 Co1 70.6(6) . . ?
C1 C5 C10 126.7(9) . . ?
C4 C5 Co1 70.3(5) . . ?
C4 C5 C1 106.5(9) . . ?
C4 C5 C10 126.4(9) . . ?
C10 C5 Co1 129.3(7) . . ?
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 109.1 . . ?
S1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 S1 112.5(7) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
S3 C12 H12A 108.5 . . ?
S3 C12 H12B 108.5 . . ?
C11 C12 S3 115.1(8) . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
S3 C13 H13A 109.1 . . ?
S3 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 S3 112.7(7) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
S2 C14 H14A 108.9 . . ?
S2 C14 H14B 108.9 . . ?
C13 C14 S2 113.6(7) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
P1 Ru1A P2 78.7(2) . . ?
P1 Ru1A Cl1A 86.7(6) . . ?
P1 Ru1A S1A 178.7(5) . . ?
P1 Ru1A S2A 105.1(5) . . ?
Cl1A Ru1A P2 88.3(6) . . ?
Cl1A Ru1A S1A 94.5(7) . . ?
Cl1A Ru1A S2A 100.5(7) . . ?
S1A Ru1A P2 101.8(4) . . ?
S2A Ru1A P2 170.5(5) . . ?
S2A Ru1A S1A 74.2(5) . . ?
N1A Ru1A P1 86.4(10) . . ?
N1A Ru1A P2 84.1(10) . . ?
N1A Ru1A Cl1A 170.6(11) . . ?
N1A Ru1A S1A 92.4(10) . . ?
N1A Ru1A S2A 87.4(10) . . ?
S1A Co1A S2A 83.9(6) . . ?
S1A Co1A S3A 92.3(7) . . ?
S3A Co1A S2A 91.4(7) . . ?
C1A Co1A S1A 136.6(12) . . ?
C1A Co1A S2A 139.5(12) . . ?
C1A Co1A S3A 88.5(10) . . ?
C2A Co1A S1A 101.1(10) . . ?
C2A Co1A S2A 159.9(11) . . ?
C2A Co1A S3A 107.8(10) . . ?
C2A Co1A C1A 38.7(9) . . ?
C2A Co1A C3A 38.3(9) . . ?
C2A Co1A C4A 65.8(10) . . ?
C2A Co1A C5A 66.0(10) . . ?
C3A Co1A S1A 95.3(10) . . ?
C3A Co1A S2A 122.3(11) . . ?
C3A Co1A S3A 146.1(11) . . ?
C3A Co1A C1A 63.7(10) . . ?
C4A Co1A S1A 123.1(11) . . ?
C4A Co1A S2A 95.1(10) . . ?
C4A Co1A S3A 144.4(11) . . ?
C4A Co1A C1A 64.4(10) . . ?
C4A Co1A C3A 39.3(9) . . ?
C4A Co1A C5A 39.0(9) . . ?
C5A Co1A S1A 160.3(11) . . ?
C5A Co1A S2A 103.4(11) . . ?
C5A Co1A S3A 105.5(10) . . ?
C5A Co1A C1A 38.8(9) . . ?
C5A Co1A C3A 65.3(10) . . ?
Co1A S1A Ru1A 100.3(7) . . ?
C11A S1A Ru1A 111.9(16) . . ?
C11A S1A Co1A 103.4(12) . . ?
Co1A S2A Ru1A 100.4(7) . . ?
C14A S2A Ru1A 112.1(18) . . ?
C14A S2A Co1A 103.8(11) . . ?
C12A S3A Co1A 104.8(13) . . ?
C12A S3A C13A 101(2) . . ?
C13A S3A Co1A 104.5(13) . . ?
N2A N1A Ru1A 167(5) . . ?
C2A C1A Co1A 68.5(13) . . ?
C2A C1A C5A 109.0(19) . . ?
C2A C1A C6A 125(3) . . ?
C5A C1A Co1A 69.9(13) . . ?
C5A C1A C6A 126(3) . . ?
C6A C1A Co1A 124(3) . . ?
C1A C2A Co1A 72.8(14) . . ?
C1A C2A C7A 126(3) . . ?
C3A C2A Co1A 72.7(14) . . ?
C3A C2A C1A 108(2) . . ?
C3A C2A C7A 126(3) . . ?
C7A C2A Co1A 126(3) . . ?
C2A C3A Co1A 69.0(13) . . ?
C2A C3A C4A 108.0(19) . . ?
C2A C3A C8A 127(3) . . ?
C4A C3A Co1A 69.3(13) . . ?
C4A C3A C8A 125(3) . . ?
C8A C3A Co1A 128(3) . . ?
C3A C4A Co1A 71.4(13) . . ?
C3A C4A C9A 129(3) . . ?
C5A C4A Co1A 71.2(13) . . ?
C5A C4A C3A 108.0(19) . . ?
C5A C4A C9A 122(3) . . ?
C9A C4A Co1A 133(3) . . ?
C1A C5A Co1A 71.3(13) . . ?
C1A C5A C4A 106.6(19) . . ?
C1A C5A C10A 127(3) . . ?
C4A C5A Co1A 69.8(13) . . ?
C4A C5A C10A 127(3) . . ?
C10A C5A Co1A 126(3) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
S1A C11A H11C 109.4 . . ?
S1A C11A H11D 109.4 . . ?
H11C C11A H11D 108.0 . . ?
C12A C11A S1A 111(2) . . ?
C12A C11A H11C 109.4 . . ?
C12A C11A H11D 109.4 . . ?
S3A C12A H12C 107.8 . . ?
S3A C12A H12D 107.8 . . ?
C11A C12A S3A 118(2) . . ?
C11A C12A H12C 107.8 . . ?
C11A C12A H12D 107.8 . . ?
H12C C12A H12D 107.1 . . ?
S3A C13A H13C 108.1 . . ?
S3A C13A H13D 108.1 . . ?
H13C C13A H13D 107.3 . . ?
C14A C13A S3A 117(2) . . ?
C14A C13A H13C 108.1 . . ?
C14A C13A H13D 108.1 . . ?
S2A C14A H14C 107.7 . . ?
S2A C14A H14D 107.7 . . ?
C13A C14A S2A 118.5(19) . . ?
C13A C14A H14C 107.7 . . ?
C13A C14A H14D 107.7 . . ?
H14C C14A H14D 107.1 . . ?
C42 C41 B1 123.9(9) . . ?
C46 C41 C42 115.5(9) . . ?
C46 C41 B1 120.5(9) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.9(10) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(11) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(10) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 121.0 . . ?
C46 C45 C44 118.1(10) . . ?
C46 C45 H45 121.0 . . ?
C41 C46 C45 123.4(10) . . ?
C41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C48 C47 C52 111.9(9) . . ?
C48 C47 B1 125.6(8) . . ?
C52 C47 B1 122.6(9) . . ?
C47 C48 H48 118.1 . . ?
C49 C48 C47 123.7(10) . . ?
C49 C48 H48 118.1 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.7(11) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 121.0 . . ?
C51 C50 C49 117.9(10) . . ?
C51 C50 H50 121.0 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(10) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 H52 117.5 . . ?
C51 C52 C47 125.1(10) . . ?
C51 C52 H52 117.5 . . ?
C54 C53 B1 119.8(10) . . ?
C58 C53 C54 115.3(10) . . ?
C58 C53 B1 124.9(10) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.2(12) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(12) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 120.4 . . ?
C57 C56 C55 119.2(13) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0(13) . . ?
C58 C57 H57 120.0 . . ?
C53 C58 C57 123.5(12) . . ?
C53 C58 H58 118.3 . . ?
C57 C58 H58 118.3 . . ?
C60 C59 C64 115.4(8) . . ?
C60 C59 B1 121.3(8) . . ?
C64 C59 B1 123.2(8) . . ?
C59 C60 H60 118.1 . . ?
C61 C60 C59 123.9(9) . . ?
C61 C60 H60 118.1 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(10) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 121.1 . . ?
C63 C62 C61 117.9(9) . . ?
C63 C62 H62 121.1 . . ?
C62 C63 H63 118.9 . . ?
C62 C63 C64 122.2(9) . . ?
C64 C63 H63 118.9 . . ?
C59 C64 C63 120.8(9) . . ?
C59 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C47 B1 C41 111.2(8) . . ?
C47 B1 C53 107.5(8) . . ?
C47 B1 C59 111.0(8) . . ?
C53 B1 C41 109.5(8) . . ?
C59 B1 C41 109.1(8) . . ?
C59 B1 C53 108.7(8) . . ?
Cl2A C65A H65C 112.3 . . ?
Cl2A C65A H65D 112.3 . . ?
H65C C65A H65D 109.9 . . ?
Cl3A C65A Cl2A 97.2(14) . . ?
Cl3A C65A H65C 112.3 . . ?
Cl3A C65A H65D 112.3 . . ?
H65E C65B H65F 110.4 . . ?
Cl2B C65B H65E 112.9 . . ?
Cl2B C65B H65F 112.9 . . ?
Cl3B C65B H65E 112.9 . . ?
Cl3B C65B H65F 112.9 . . ?
Cl3B C65B Cl2B 93.9(15) . . ?

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
P1 C15 C16 C17 -178.7(8) . . . . ?
P1 C15 C20 C19 177.2(8) . . . . ?
P1 C21 C22 C23 178.7(7) . . . . ?
P1 C21 C26 C25 -177.6(8) . . . . ?
P1 C27 C28 P2 -56.9(7) . . . . ?
P2 C29 C30 C31 -176.9(8) . . . . ?
P2 C29 C34 C33 176.4(10) . . . . ?
P2 C35 C36 C37 -169.9(8) . . . . ?
P2 C35 C40 C39 169.0(7) . . . . ?
C15 P1 C21 C22 -107.7(8) . . . . ?
C15 P1 C21 C26 72.9(8) . . . . ?
C15 P1 C27 C28 -84.5(6) . . . . ?
C15 C16 C17 C18 2.6(16) . . . . ?
C16 C15 C20 C19 -2.4(14) . . . . ?
C16 C17 C18 C19 -4.6(19) . . . . ?
C17 C18 C19 C20 3.0(18) . . . . ?
C18 C19 C20 C15 0.6(17) . . . . ?
C20 C15 C16 C17 0.8(14) . . . . ?
C21 P1 C15 C16 102.9(8) . . . . ?
C21 P1 C15 C20 -76.7(8) . . . . ?
C21 P1 C27 C28 167.1(6) . . . . ?
C21 C22 C23 C24 1.2(14) . . . . ?
C22 C21 C26 C25 3.0(14) . . . . ?
C22 C23 C24 C25 -1.7(16) . . . . ?
C23 C24 C25 C26 2.8(16) . . . . ?
C24 C25 C26 C21 -3.4(15) . . . . ?
C26 C21 C22 C23 -1.8(13) . . . . ?
C27 P1 C15 C16 -7.4(8) . . . . ?
C27 P1 C15 C20 173.1(7) . . . . ?
C27 P1 C21 C22 2.5(8) . . . . ?
C27 P1 C21 C26 -176.9(7) . . . . ?
C28 P2 C29 C30 -15.6(9) . . . . ?
C28 P2 C29 C34 162.7(9) . . . . ?
C28 P2 C35 C36 -25.2(9) . . . . ?
C28 P2 C35 C40 162.9(7) . . . . ?
C29 P2 C28 C27 173.1(6) . . . . ?
C29 P2 C35 C36 86.3(8) . . . . ?
C29 P2 C35 C40 -85.5(7) . . . . ?
C29 C30 C31 C32 -1.6(17) . . . . ?
C30 C29 C34 C33 -5.1(17) . . . . ?
C30 C31 C32 C33 -1.3(19) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C29 3(2) . . . . ?
C34 C29 C30 C31 4.7(15) . . . . ?
C35 P2 C28 C27 -80.5(7) . . . . ?
C35 P2 C29 C30 -126.2(8) . . . . ?
C35 P2 C29 C34 52.1(9) . . . . ?
C35 C36 C37 C38 -0.2(17) . . . . ?
C36 C35 C40 C39 -3.2(13) . . . . ?
C36 C37 C38 C39 -0.7(17) . . . . ?
C37 C38 C39 C40 -0.4(16) . . . . ?
C38 C39 C40 C35 2.4(15) . . . . ?
C40 C35 C36 C37 2.1(14) . . . . ?
Ru1 P1 C15 C16 -125.7(7) . . . . ?
Ru1 P1 C15 C20 54.8(8) . . . . ?
Ru1 P1 C21 C22 122.2(7) . . . . ?
Ru1 P1 C21 C26 -57.2(8) . . . . ?
Ru1 P1 C27 C28 40.0(6) . . . . ?
Ru1 P2 C28 C27 47.8(6) . . . . ?
Ru1 P2 C29 C30 102.1(8) . . . . ?
Ru1 P2 C29 C34 -79.5(9) . . . . ?
Ru1 P2 C35 C36 -144.1(7) . . . . ?
Ru1 P2 C35 C40 44.1(8) . . . . ?
Ru1 S1 C11 C12 114.8(8) . . . . ?
Ru1 S2 C14 C13 -68.2(8) . . . . ?
Co1 S1 C11 C12 15.4(9) . . . . ?
Co1 S2 C14 C13 33.0(8) . . . . ?
Co1 S3 C12 C11 43.6(9) . . . . ?
Co1 S3 C13 C14 32.7(8) . . . . ?
Co1 C1 C2 C3 -64.0(7) . . . . ?
Co1 C1 C2 C7 124.7(10) . . . . ?
Co1 C1 C5 C4 61.5(6) . . . . ?
Co1 C1 C5 C10 -125.2(10) . . . . ?
Co1 C2 C3 C4 -58.6(6) . . . . ?
Co1 C2 C3 C8 120.2(9) . . . . ?
Co1 C3 C4 C5 -60.9(6) . . . . ?
Co1 C3 C4 C9 129.6(10) . . . . ?
Co1 C4 C5 C1 -61.8(7) . . . . ?
Co1 C4 C5 C10 124.9(10) . . . . ?
S1 C11 C12 S3 -39.7(11) . . . . ?
S3 C13 C14 S2 -43.8(10) . . . . ?
C1 C2 C3 Co1 63.7(7) . . . . ?
C1 C2 C3 C4 5.2(11) . . . . ?
C1 C2 C3 C8 -176.1(8) . . . . ?
C2 C1 C5 Co1 -58.3(7) . . . . ?
C2 C1 C5 C4 3.3(11) . . . . ?
C2 C1 C5 C10 176.6(9) . . . . ?
C2 C3 C4 Co1 57.8(6) . . . . ?
C2 C3 C4 C5 -3.1(10) . . . . ?
C2 C3 C4 C9 -172.6(9) . . . . ?
C3 C4 C5 Co1 61.7(6) . . . . ?
C3 C4 C5 C1 -0.1(10) . . . . ?
C3 C4 C5 C10 -173.4(9) . . . . ?
C5 C1 C2 Co1 58.8(7) . . . . ?
C5 C1 C2 C3 -5.2(11) . . . . ?
C5 C1 C2 C7 -176.5(9) . . . . ?
C6 C1 C2 Co1 -122.4(11) . . . . ?
C6 C1 C2 C3 173.6(10) . . . . ?
C6 C1 C2 C7 2.3(17) . . . . ?
C6 C1 C5 Co1 122.9(10) . . . . ?
C6 C1 C5 C4 -175.6(9) . . . . ?
C6 C1 C5 C10 -2.3(16) . . . . ?
C7 C2 C3 Co1 -124.7(10) . . . . ?
C7 C2 C3 C4 176.7(9) . . . . ?
C7 C2 C3 C8 -4.6(15) . . . . ?
C8 C3 C4 Co1 -120.8(9) . . . . ?
C8 C3 C4 C5 178.2(9) . . . . ?
C8 C3 C4 C9 8.8(16) . . . . ?
C9 C4 C5 Co1 -128.0(9) . . . . ?
C9 C4 C5 C1 170.2(8) . . . . ?
C9 C4 C5 C10 -3.1(15) . . . . ?
C12 S3 C13 C14 138.8(8) . . . . ?
C13 S3 C12 C11 -65.2(9) . . . . ?
Ru1A P1 C15 C16 -137.2(7) . . . . ?
Ru1A P1 C15 C20 43.3(9) . . . . ?
Ru1A P1 C21 C22 115.5(7) . . . . ?
Ru1A P1 C21 C26 -63.9(8) . . . . ?
Ru1A P1 C27 C28 57.2(7) . . . . ?
Ru1A P2 C28 C27 32.6(7) . . . . ?
Ru1A P2 C29 C30 114.0(8) . . . . ?
Ru1A P2 C29 C34 -67.7(9) . . . . ?
Ru1A P2 C35 C36 -139.1(7) . . . . ?
Ru1A P2 C35 C40 49.0(7) . . . . ?
Ru1A S1A C11A C12A 76(4) . . . . ?
Ru1A S2A C14A C13A -102(5) . . . . ?
Co1A S1A C11A C12A -32(4) . . . . ?
Co1A S2A C14A C13A 5(5) . . . . ?
Co1A S3A C12A C11A -20(6) . . . . ?
Co1A S3A C13A C14A -22(6) . . . . ?
Co1A C1A C2A C3A -64.6(19) . . . . ?
Co1A C1A C2A C7A 122(4) . . . . ?
Co1A C1A C5A C4A 61.3(18) . . . . ?
Co1A C1A C5A C10A -122(4) . . . . ?
Co1A C2A C3A C4A -58.5(19) . . . . ?
Co1A C2A C3A C8A 123(4) . . . . ?
Co1A C3A C4A C5A -62.1(18) . . . . ?
Co1A C3A C4A C9A 130(4) . . . . ?
Co1A C4A C5A C1A -62.3(19) . . . . ?
Co1A C4A C5A C10A 121(4) . . . . ?
S1A C11A C12A S3A 35(6) . . . . ?
S3A C13A C14A S2A 11(7) . . . . ?
C1A C2A C3A Co1A 64.7(19) . . . . ?
C1A C2A C3A C4A 6(3) . . . . ?
C1A C2A C3A C8A -172(4) . . . . ?
C2A C1A C5A Co1A -57.4(19) . . . . ?
C2A C1A C5A C4A 4(3) . . . . ?
C2A C1A C5A C10A -179(4) . . . . ?
C2A C3A C4A Co1A 58.3(19) . . . . ?
C2A C3A C4A C5A -4(3) . . . . ?
C2A C3A C4A C9A -172(4) . . . . ?
C3A C4A C5A Co1A 62.2(18) . . . . ?
C3A C4A C5A C1A 0(3) . . . . ?
C3A C4A C5A C10A -177(4) . . . . ?
C5A C1A C2A Co1A 58(2) . . . . ?
C5A C1A C2A C3A -6(3) . . . . ?
C5A C1A C2A C7A -180(4) . . . . ?
C6A C1A C2A Co1A -117(4) . . . . ?
C6A C1A C2A C3A 178(4) . . . . ?
C6A C1A C2A C7A 5(6) . . . . ?
C6A C1A C5A Co1A 118(4) . . . . ?
C6A C1A C5A C4A 179(4) . . . . ?
C6A C1A C5A C10A -4(6) . . . . ?
C7A C2A C3A Co1A -122(4) . . . . ?
C7A C2A C3A C4A 179(4) . . . . ?
C7A C2A C3A C8A 1(6) . . . . ?
C8A C3A C4A Co1A -123(4) . . . . ?
C8A C3A C4A C5A 175(4) . . . . ?
C8A C3A C4A C9A 7(6) . . . . ?
C9A C4A C5A Co1A -129(4) . . . . ?
C9A C4A C5A C1A 169(4) . . . . ?
C9A C4A C5A C10A -8(6) . . . . ?
C12A S3A C13A C14A 86(6) . . . . ?
C13A S3A C12A C11A -128(5) . . . . ?
C41 C42 C43 C44 0.9(18) . . . . ?
C42 C41 C46 C45 1.0(15) . . . . ?
C42 C41 B1 C47 -109.1(10) . . . . ?
C42 C41 B1 C53 9.5(13) . . . . ?
C42 C41 B1 C59 128.3(9) . . . . ?
C42 C43 C44 C45 -0.3(19) . . . . ?
C43 C44 C45 C46 0.2(18) . . . . ?
C44 C45 C46 C41 -0.5(17) . . . . ?
C46 C41 C42 C43 -1.1(15) . . . . ?
C46 C41 B1 C47 75.5(11) . . . . ?
C46 C41 B1 C53 -165.9(9) . . . . ?
C46 C41 B1 C59 -47.1(12) . . . . ?
C47 C48 C49 C50 0.9(15) . . . . ?
C48 C47 C52 C51 -2.0(14) . . . . ?
C48 C47 B1 C41 -19.2(13) . . . . ?
C48 C47 B1 C53 -139.0(9) . . . . ?
C48 C47 B1 C59 102.4(10) . . . . ?
C48 C49 C50 C51 0.4(15) . . . . ?
C49 C50 C51 C52 -2.4(16) . . . . ?
C50 C51 C52 C47 3.4(17) . . . . ?
C52 C47 C48 C49 -0.2(13) . . . . ?
C52 C47 B1 C41 161.2(9) . . . . ?
C52 C47 B1 C53 41.4(12) . . . . ?
C52 C47 B1 C59 -77.3(11) . . . . ?
C53 C54 C55 C56 -0.5(17) . . . . ?
C54 C53 C58 C57 -1.7(16) . . . . ?
C54 C53 B1 C41 -78.7(11) . . . . ?
C54 C53 B1 C47 42.2(11) . . . . ?
C54 C53 B1 C59 162.3(8) . . . . ?
C54 C55 C56 C57 -1.8(18) . . . . ?
C55 C56 C57 C58 2.3(19) . . . . ?
C56 C57 C58 C53 -1(2) . . . . ?
C58 C53 C54 C55 2.2(15) . . . . ?
C58 C53 B1 C41 101.6(11) . . . . ?
C58 C53 B1 C47 -137.5(10) . . . . ?
C58 C53 B1 C59 -17.4(13) . . . . ?
C59 C60 C61 C62 0.7(15) . . . . ?
C60 C59 C64 C63 -0.9(12) . . . . ?
C60 C59 B1 C41 -32.7(12) . . . . ?
C60 C59 B1 C47 -155.5(8) . . . . ?
C60 C59 B1 C53 86.6(10) . . . . ?
C60 C61 C62 C63 -2.0(13) . . . . ?
C61 C62 C63 C64 1.9(13) . . . . ?
C62 C63 C64 C59 -0.4(13) . . . . ?
C64 C59 C60 C61 0.8(13) . . . . ?
C64 C59 B1 C41 151.1(8) . . . . ?
C64 C59 B1 C47 28.3(11) . . . . ?
C64 C59 B1 C53 -89.6(10) . . . . ?
B1 C41 C42 C43 -176.7(10) . . . . ?
B1 C41 C46 C45 176.7(10) . . . . ?
B1 C47 C48 C49 -179.8(9) . . . . ?
B1 C47 C52 C51 177.7(10) . . . . ?
B1 C53 C54 C55 -177.5(9) . . . . ?
B1 C53 C58 C57 178.0(10) . . . . ?
B1 C59 C60 C61 -175.7(9) . . . . ?
B1 C59 C64 C63 175.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2161677'
loop_
_audit_author_name
_audit_author_address
dongwenjing
;Dalian University of Technology 
China
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   11.4855(10)
_cell_length_b                   12.5440(11)
_cell_length_c                   15.9637(14)
_cell_angle_alpha                94.842(2)
_cell_angle_beta                 105.592(2)
_cell_angle_gamma                93.863(2)
_cell_volume                     2197.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      28.087
_cell_measurement_theta_min      2.352
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.669
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_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_ambient_temperature      295.0
_diffrn_detector_area_resol_mean ?
_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_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6177
_reflns_number_total             10702
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       '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)'
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.030
_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
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.32069(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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
