#------------------------------------------------------------------------------
#$Date: 2019-06-22 02:56:00 +0300 (Sat, 22 Jun 2019) $
#$Revision: 216479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/37/7123704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7123704
loop_
_publ_author_name
'Cai, Junkai'
'Zhao, Liang'
'Wei, Jianwei'
'He, Cheng'
'Long, Saran'
'Duan, Chunying'
_publ_section_title
;
 Negatively charged metal-organic hosts with cobalt dithiolene species:
 Improving PET processes for light-driven proton reduction through
 host-guest electrostatic interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03871J
_journal_year                    2019
_chemical_formula_sum            'C62 H66 Cl Co N10 O9 Ru S4'
_chemical_formula_weight         1418.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                94.464(2)
_cell_angle_beta                 101.089(2)
_cell_angle_gamma                99.865(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8188(8)
_cell_length_b                   14.0788(9)
_cell_length_c                   18.6554(12)
_cell_measurement_temperature    200(2)
_cell_volume                     3485.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            118036
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.671
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         12095
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0806P)²+21.1349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                8478
_reflns_number_total             12095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc03871j2.cif
_cod_data_source_block           1_CCDC2
_cod_database_code               7123704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.68293(7) 0.12032(7) -0.33795(5) 0.0403(3) Uani 1 1 d . . .
S1 S -0.54918(12) 0.16386(12) -0.25275(9) 0.0366(4) Uani 1 1 d . . .
S2 S -0.61049(16) 0.19562(17) -0.41607(11) 0.0624(6) Uani 1 1 d . . .
S3 S -0.24332(12) -0.05832(12) 0.25539(9) 0.0377(4) Uani 1 1 d . . .
S4 S -0.18993(16) -0.05552(18) 0.42452(11) 0.0624(6) Uani 1 1 d . . .
Cl1 Cl -0.08721(17) 0.37212(18) 0.27166(16) 0.0822(7) Uani 1 1 d . . .
O1 O -0.3415(5) 0.3407(4) -0.1259(3) 0.0642(15) Uani 1 1 d . . .
O2 O -0.1114(4) 0.0118(4) 0.1455(3) 0.0502(12) Uiso 1 1 d . . .
N1 N -0.3185(5) 0.1883(4) -0.1510(3) 0.0478(15) Uani 1 1 d . . .
H1A H -0.3114 0.1451 -0.1853 0.057 Uiso 1 1 calc R . .
N2 N -0.0914(5) 0.1749(4) 0.1674(3) 0.0479(15) Uani 1 1 d . . .
H2A H -0.0813 0.2250 0.2010 0.057 Uiso 1 1 calc R . .
C1 C -0.4620(5) 0.2351(5) -0.2924(4) 0.0374(15) Uani 1 1 d . . .
C2 C -0.4888(6) 0.2491(6) -0.3659(4) 0.0529(19) Uani 1 1 d . . .
C3 C -0.4197(7) 0.3047(7) -0.3996(5) 0.073(3) Uani 1 1 d . . .
H3A H -0.4372 0.3119 -0.4504 0.087 Uiso 1 1 calc R . .
C4 C -0.3269(7) 0.3486(8) -0.3590(5) 0.079(3) Uani 1 1 d . . .
H4A H -0.2806 0.3877 -0.3814 0.095 Uiso 1 1 calc R . .
C5 C -0.3006(6) 0.3356(7) -0.2848(5) 0.064(2) Uani 1 1 d . . .
H5A H -0.2360 0.3656 -0.2570 0.077 Uiso 1 1 calc R . .
C6 C -0.3667(5) 0.2800(5) -0.2514(4) 0.0439(17) Uani 1 1 d . . .
C7 C -0.3407(5) 0.2732(5) -0.1695(4) 0.0440(17) Uani 1 1 d . . .
C8 C -0.3059(5) 0.1664(6) -0.0766(4) 0.0475(18) Uani 1 1 d . . .
C9 C -0.3863(6) 0.1221(7) -0.0516(5) 0.071(3) Uani 1 1 d . . .
H9A H -0.4504 0.1061 -0.0839 0.085 Uiso 1 1 calc R . .
C10 C -0.3765(6) 0.0998(9) 0.0201(5) 0.082(3) Uani 1 1 d . . .
H10A H -0.4340 0.0695 0.0364 0.098 Uiso 1 1 calc R . .
C11 C -0.2862(6) 0.1207(7) 0.0674(5) 0.063(2) Uani 1 1 d . . .
H11A H -0.2806 0.1043 0.1163 0.075 Uiso 1 1 calc R . .
C12 C -0.2005(5) 0.1667(5) 0.0442(4) 0.0429(16) Uani 1 1 d . . .
C13 C -0.2097(5) 0.1909(5) -0.0292(4) 0.0405(16) Uani 1 1 d . . .
C14 C -0.1250(6) 0.2366(5) -0.0532(4) 0.0508(19) Uani 1 1 d . . .
H14A H -0.1312 0.2515 -0.1025 0.061 Uiso 1 1 calc R . .
C15 C -0.0330(6) 0.2599(6) -0.0054(4) 0.059(2) Uani 1 1 d . . .
H15A H 0.0241 0.2919 -0.0214 0.071 Uiso 1 1 calc R . .
C16 C -0.0235(6) 0.2363(6) 0.0673(5) 0.065(2) Uani 1 1 d . . .
H16A H 0.0402 0.2526 0.1000 0.078 Uiso 1 1 calc R . .
C17 C -0.1035(5) 0.1910(5) 0.0912(4) 0.0444(17) Uani 1 1 d . . .
C18 C -0.0951(5) 0.0856(5) 0.1886(4) 0.0417(16) Uani 1 1 d . . .
C19 C -0.0713(5) 0.0832(5) 0.2709(4) 0.0431(17) Uani 1 1 d . . .
C20 C 0.0123(6) 0.1451(6) 0.3141(4) 0.057(2) Uani 1 1 d . . .
H20A H 0.0523 0.1905 0.2916 0.069 Uiso 1 1 calc R . .
C21 C 0.0384(6) 0.1423(6) 0.3889(4) 0.063(2) Uani 1 1 d . . .
H21A H 0.0971 0.1840 0.4171 0.076 Uiso 1 1 calc R . .
C22 C -0.0213(6) 0.0784(7) 0.4228(4) 0.061(2) Uani 1 1 d . . .
H22A H -0.0030 0.0757 0.4743 0.073 Uiso 1 1 calc R . .
C23 C -0.1086(5) 0.0176(5) 0.3813(4) 0.0496(19) Uani 1 1 d . . .
C24 C -0.1334(5) 0.0184(5) 0.3046(4) 0.0390(16) Uani 1 1 d . . .
Ru1 Ru -0.64058(4) 0.30428(4) -0.83132(3) 0.03780(18) Uani 1 1 d . . .
N101 N -0.5197(4) 0.4172(4) -0.8031(3) 0.0363(12) Uani 1 1 d . . .
N102 N -0.5250(4) 0.2327(4) -0.7991(3) 0.0418(14) Uani 1 1 d . . .
N103 N -0.6764(4) 0.3296(4) -0.7306(3) 0.0414(14) Uani 1 1 d . . .
N104 N -0.7496(4) 0.3867(4) -0.8561(3) 0.0397(13) Uani 1 1 d . . .
N105 N -0.6281(4) 0.2735(4) -0.9386(3) 0.0409(13) Uani 1 1 d . . .
N106 N -0.7499(4) 0.1815(4) -0.8646(3) 0.0395(13) Uani 1 1 d . . .
C101 C -0.5226(6) 0.5116(5) -0.8049(4) 0.0481(18) Uani 1 1 d . . .
H10B H -0.5860 0.5303 -0.8182 0.058 Uiso 1 1 calc R . .
C102 C -0.4368(7) 0.5827(6) -0.7879(5) 0.065(2) Uani 1 1 d . . .
H10C H -0.4411 0.6491 -0.7903 0.078 Uiso 1 1 calc R . .
C103 C -0.3456(7) 0.5564(7) -0.7677(7) 0.089(3) Uani 1 1 d . . .
H10D H -0.2858 0.6042 -0.7547 0.107 Uiso 1 1 calc R . .
C104 C -0.3416(6) 0.4601(6) -0.7662(6) 0.073(3) Uani 1 1 d . . .
H10E H -0.2786 0.4408 -0.7530 0.088 Uiso 1 1 calc R . .
C105 C -0.4280(5) 0.3919(5) -0.7838(4) 0.0469(18) Uani 1 1 d . . .
C106 C -0.4322(5) 0.2880(5) -0.7805(4) 0.0445(17) Uani 1 1 d . . .
C107 C -0.3460(6) 0.2485(7) -0.7606(5) 0.062(2) Uani 1 1 d . . .
H10F H -0.2812 0.2888 -0.7485 0.075 Uiso 1 1 calc R . .
C108 C -0.3577(7) 0.1496(7) -0.7593(6) 0.072(3) Uani 1 1 d . . .
H10G H -0.3007 0.1205 -0.7457 0.087 Uiso 1 1 calc R . .
C109 C -0.4507(8) 0.0940(7) -0.7774(5) 0.073(3) Uani 1 1 d . . .
H10H H -0.4590 0.0258 -0.7763 0.087 Uiso 1 1 calc R . .
C110 C -0.5345(7) 0.1365(6) -0.7976(5) 0.060(2) Uani 1 1 d . . .
H11B H -0.5995 0.0965 -0.8106 0.072 Uiso 1 1 calc R . .
C111 C -0.6305(7) 0.3034(6) -0.6670(4) 0.060(2) Uani 1 1 d . . .
H11C H -0.5722 0.2757 -0.6651 0.072 Uiso 1 1 calc R . .
C112 C -0.6685(9) 0.3170(7) -0.6035(5) 0.079(3) Uani 1 1 d . . .
H11D H -0.6370 0.2973 -0.5586 0.095 Uiso 1 1 calc R . .
C113 C -0.7512(8) 0.3587(8) -0.6063(6) 0.082(3) Uani 1 1 d . . .
H11E H -0.7771 0.3676 -0.5631 0.098 Uiso 1 1 calc R . .
C114 C -0.7962(7) 0.3873(7) -0.6684(6) 0.069(2) Uani 1 1 d . . .
H11F H -0.8532 0.4169 -0.6696 0.082 Uiso 1 1 calc R . .
C115 C -0.7583(5) 0.3731(5) -0.7317(4) 0.0462(18) Uani 1 1 d . . .
C116 C -0.7978(5) 0.4056(5) -0.8015(5) 0.0487(19) Uani 1 1 d . . .
C117 C -0.8788(6) 0.4547(7) -0.8135(6) 0.073(3) Uani 1 1 d . . .
H11G H -0.9146 0.4651 -0.7758 0.088 Uiso 1 1 calc R . .
C118 C -0.9058(7) 0.4878(7) -0.8812(7) 0.083(3) Uani 1 1 d . . .
H11H H -0.9607 0.5208 -0.8903 0.099 Uiso 1 1 calc R . .
C119 C -0.8542(7) 0.4732(7) -0.9336(6) 0.076(3) Uani 1 1 d . . .
H11I H -0.8697 0.4985 -0.9793 0.091 Uiso 1 1 calc R . .
C120 C -0.7782(6) 0.4208(6) -0.9202(5) 0.057(2) Uani 1 1 d . . .
H12A H -0.7443 0.4082 -0.9586 0.068 Uiso 1 1 calc R . .
C121 C -0.5624(6) 0.3213(6) -0.9719(4) 0.0527(19) Uani 1 1 d . . .
H12B H -0.5130 0.3732 -0.9440 0.063 Uiso 1 1 calc R . .
C122 C -0.5617(7) 0.2997(8) -1.0453(5) 0.078(3) Uani 1 1 d . . .
H12C H -0.5132 0.3357 -1.0675 0.093 Uiso 1 1 calc R . .
C123 C -0.6325(8) 0.2254(8) -1.0845(5) 0.090(3) Uani 1 1 d . . .
H12D H -0.6345 0.2094 -1.1353 0.108 Uiso 1 1 calc R . .
C124 C -0.7015(7) 0.1730(7) -1.0513(4) 0.066(2) Uani 1 1 d . . .
H12E H -0.7505 0.1204 -1.0786 0.079 Uiso 1 1 calc R . .
C125 C -0.6984(6) 0.1980(5) -0.9780(4) 0.0479(18) Uani 1 1 d . . .
C126 C -0.7649(5) 0.1460(5) -0.9360(4) 0.0441(17) Uani 1 1 d . . .
C127 C -0.8364(6) 0.0618(6) -0.9657(5) 0.054(2) Uani 1 1 d . . .
H12F H -0.8461 0.0374 -1.0160 0.065 Uiso 1 1 calc R . .
C128 C -0.8925(6) 0.0150(6) -0.9201(5) 0.061(2) Uani 1 1 d . . .
H12G H -0.9424 -0.0412 -0.9391 0.073 Uiso 1 1 calc R . .
C129 C -0.8752(6) 0.0505(6) -0.8478(5) 0.058(2) Uani 1 1 d . . .
H12H H -0.9112 0.0180 -0.8154 0.069 Uiso 1 1 calc R . .
C130 C -0.8051(6) 0.1339(6) -0.8225(4) 0.0510(19) Uani 1 1 d . . .
H13A H -0.7954 0.1591 -0.7723 0.061 Uiso 1 1 calc R . .
N211 N -0.3209(14) 0.0178(11) -0.3761(6) 0.170(7) Uani 1 1 d . . .
O211 O -0.3089(9) 0.0387(7) -0.2577(5) 0.120(3) Uani 1 1 d . . .
C211 C -0.3417(16) 0.0441(14) -0.3162(11) 0.172(9) Uani 1 1 d . . .
H21H H -0.3978 0.0755 -0.3219 0.206 Uiso 1 1 calc R . .
C212 C -0.255(2) -0.0447(17) -0.3832(12) 0.236(12) Uani 1 1 d . . .
H21B H -0.2108 -0.0445 -0.3355 0.355 Uiso 1 1 calc R . .
H21C H -0.2154 -0.0235 -0.4190 0.355 Uiso 1 1 calc R . .
H21D H -0.2939 -0.1105 -0.4001 0.355 Uiso 1 1 calc R . .
C213 C -0.384(3) 0.022(3) -0.4450(13) 0.44(4) Uani 1 1 d . . .
H21E H -0.4318 0.0638 -0.4385 0.666 Uiso 1 1 calc R . .
H21F H -0.4200 -0.0435 -0.4655 0.666 Uiso 1 1 calc R . .
H21G H -0.3424 0.0484 -0.4787 0.666 Uiso 1 1 calc R . .
N201 N -0.2865(16) 0.2713(14) -0.5670(11) 0.211(10) Uani 1 1 d D A 1
O201 O -0.4514(17) 0.229(3) -0.5899(14) 0.35(2) Uani 1 1 d D A 1
C201 C -0.3762(18) 0.1989(16) -0.5803(12) 0.214(14) Uani 1 1 d D A 1
H20H H -0.3750 0.1315 -0.5813 0.257 Uiso 1 1 calc R A 1
C202 C -0.1773(18) 0.244(2) -0.5576(19) 0.38(3) Uani 1 1 d D A 1
H20B H -0.1838 0.1732 -0.5625 0.569 Uiso 1 1 calc R A 1
H20C H -0.1371 0.2714 -0.5089 0.569 Uiso 1 1 calc R A 1
H20D H -0.1440 0.2704 -0.5956 0.569 Uiso 1 1 calc R A 1
C203 C -0.288(2) 0.3848(14) -0.5653(12) 0.254(15) Uani 1 1 d D A 1
H20E H -0.3579 0.3945 -0.5713 0.382 Uiso 1 1 calc R A 1
H20F H -0.2593 0.4106 -0.6053 0.382 Uiso 1 1 calc R A 1
H20G H -0.2491 0.4188 -0.5181 0.382 Uiso 1 1 calc R A 1
O2W O -0.396(2) 0.327(2) -0.5830(11) 0.135(8) Uani 0.50 1 d PU B 2
O4W O -0.410(3) 0.502(3) -0.5791(19) 0.445(18) Uiso 1 1 d . C 2
C31 C -1.078(8) 0.627(5) -0.566(4) 0.48(8) Uani 0.50 1 d PD D 1
H31A H -1.1368 0.6317 -0.5444 0.714 Uiso 0.50 1 calc PR D 1
H31B H -1.0177 0.6385 -0.5265 0.714 Uiso 0.50 1 calc PR D 1
H31C H -1.0869 0.5623 -0.5923 0.714 Uiso 0.50 1 calc PR D 1
O31 O -1.068(3) 0.699(3) -0.616(3) 0.98(15) Uani 0.50 1 d PD D 1
O32 O -1.130(2) 0.5668(19) -0.882(2) 0.57(7) Uani 0.50 1 d PD E 2
C32 C -1.1551(12) 0.4665(12) -0.8826(9) 0.044(4) Uani 0.50 1 d PD E 2
H32A H -1.1476 0.4349 -0.9294 0.066 Uiso 0.50 1 calc PR E 2
H32B H -1.2248 0.4485 -0.8773 0.066 Uiso 0.50 1 calc PR E 2
H32C H -1.1104 0.4456 -0.8419 0.066 Uiso 0.50 1 calc PR E 2
C33 C -0.999(3) 0.665(2) -0.763(3) 0.213(17) Uani 0.50 1 d PU F 1
H33A H -0.9806 0.6582 -0.8113 0.319 Uiso 0.50 1 calc PR F 1
H33B H -1.0609 0.6181 -0.7642 0.319 Uiso 0.50 1 calc PR F 1
H33C H -0.9449 0.6517 -0.7253 0.319 Uiso 0.50 1 calc PR F 1
O33 O -1.0156(18) 0.763(2) -0.747(2) 0.201(13) Uani 0.50 1 d P F 1
O3W O -1.123(4) 0.696(6) -0.847(2) 0.50(6) Uani 0.50 1 d P G 2
C34 C -0.961(2) 0.464(5) -0.558(2) 0.32(5) Uani 0.50 1 d P H 2
H34A H -0.9216 0.4124 -0.5573 0.480 Uiso 0.50 1 calc PR H 2
H34B H -1.0273 0.4410 -0.5898 0.480 Uiso 0.50 1 calc PR H 2
H34C H -0.9687 0.4826 -0.5078 0.480 Uiso 0.50 1 calc PR H 2
O34 O -0.921(3) 0.5293(18) -0.5793(16) 0.216(17) Uani 0.50 1 d P H 2
O1W O -1.3366(10) 0.4273(10) -0.9711(7) 0.199(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Co1 S4 171.27(10) . 2_455
S1 Co1 S3 87.40(7) . 2_455
S4 Co1 S3 91.46(8) 2_455 2_455
S1 Co1 S2 91.31(7) . .
S4 Co1 S2 90.60(8) 2_455 .
S3 Co1 S2 174.60(10) 2_455 .
C1 S1 Co1 105.8(2) . .
C2 S2 Co1 104.9(3) . .
C24 S3 Co1 105.3(2) . 2_455
C23 S4 Co1 105.0(3) . 2_455
C7 N1 C8 121.4(6) . .
C18 N2 C17 121.9(6) . .
C2 C1 C6 119.4(6) . .
C2 C1 S1 118.9(5) . .
C6 C1 S1 121.6(5) . .
C1 C2 C3 120.2(7) . .
C1 C2 S2 119.0(6) . .
C3 C2 S2 120.8(6) . .
C4 C3 C2 119.9(8) . .
C3 C4 C5 119.8(8) . .
C6 C5 C4 120.9(7) . .
C5 C6 C1 119.7(7) . .
C5 C6 C7 120.4(6) . .
C1 C6 C7 119.7(6) . .
O1 C7 N1 124.2(7) . .
O1 C7 C6 120.7(7) . .
N1 C7 C6 115.1(6) . .
C9 C8 C13 120.3(7) . .
C9 C8 N1 119.8(7) . .
C13 C8 N1 119.9(6) . .
C8 C9 C10 121.1(8) . .
C11 C10 C9 121.0(8) . .
C10 C11 C12 120.1(8) . .
C11 C12 C13 119.6(6) . .
C11 C12 C17 122.9(7) . .
C13 C12 C17 117.6(6) . .
C14 C13 C8 121.9(6) . .
C14 C13 C12 120.2(6) . .
C8 C13 C12 117.9(6) . .
C15 C14 C13 120.1(7) . .
C14 C15 C16 119.9(7) . .
C17 C16 C15 121.1(7) . .
C16 C17 C12 121.1(7) . .
C16 C17 N2 118.8(6) . .
C12 C17 N2 119.9(6) . .
O2 C18 N2 123.4(7) . .
O2 C18 C19 121.8(6) . .
N2 C18 C19 114.7(6) . .
C20 C19 C24 119.3(6) . .
C20 C19 C18 120.1(7) . .
C24 C19 C18 120.6(6) . .
C21 C20 C19 121.7(7) . .
C20 C21 C22 119.7(7) . .
C21 C22 C23 120.2(7) . .
C22 C23 C24 119.9(7) . .
C22 C23 S4 120.5(6) . .
C24 C23 S4 119.5(5) . .
C23 C24 C19 119.1(6) . .
C23 C24 S3 118.1(5) . .
C19 C24 S3 122.7(5) . .
N102 Ru1 N103 98.1(2) . .
N102 Ru1 N101 78.4(2) . .
N103 Ru1 N101 90.5(2) . .
N102 Ru1 N106 95.9(2) . .
N103 Ru1 N106 94.5(2) . .
N101 Ru1 N106 172.9(2) . .
N102 Ru1 N104 174.6(2) . .
N103 Ru1 N104 78.8(2) . .
N101 Ru1 N104 97.1(2) . .
N106 Ru1 N104 88.8(2) . .
N102 Ru1 N105 88.4(2) . .
N103 Ru1 N105 171.2(2) . .
N101 Ru1 N105 96.6(2) . .
N106 Ru1 N105 78.9(2) . .
N104 Ru1 N105 95.2(2) . .
C101 N101 C105 117.9(6) . .
C101 N101 Ru1 126.2(5) . .
C105 N101 Ru1 115.9(4) . .
C110 N102 C106 118.5(6) . .
C110 N102 Ru1 125.4(5) . .
C106 N102 Ru1 116.1(4) . .
C111 N103 C115 119.3(6) . .
C111 N103 Ru1 125.9(5) . .
C115 N103 Ru1 114.7(5) . .
C120 N104 C116 117.8(7) . .
C120 N104 Ru1 126.8(5) . .
C116 N104 Ru1 115.4(5) . .
C121 N105 C125 118.8(6) . .
C121 N105 Ru1 126.3(5) . .
C125 N105 Ru1 114.8(5) . .
C130 N106 C126 117.9(6) . .
C130 N106 Ru1 126.5(5) . .
C126 N106 Ru1 115.6(5) . .
N101 C101 C102 122.3(7) . .
C103 C102 C101 119.1(8) . .
C102 C103 C104 119.1(8) . .
C105 C104 C103 120.1(8) . .
N101 C105 C104 121.5(7) . .
N101 C105 C106 114.2(6) . .
C104 C105 C106 124.3(7) . .
N102 C106 C107 122.3(7) . .
N102 C106 C105 115.3(6) . .
C107 C106 C105 122.4(7) . .
C108 C107 C106 118.1(8) . .
C109 C108 C107 119.7(8) . .
C108 C109 C110 120.3(8) . .
N102 C110 C109 121.1(8) . .
N103 C111 C112 120.0(9) . .
C113 C112 C111 119.5(9) . .
C114 C113 C112 121.2(9) . .
C113 C114 C115 119.0(9) . .
N103 C115 C114 120.9(8) . .
N103 C115 C116 115.2(6) . .
C114 C115 C116 123.8(8) . .
N104 C116 C117 120.7(8) . .
N104 C116 C115 115.1(6) . .
C117 C116 C115 124.2(8) . .
C118 C117 C116 119.1(9) . .
C119 C118 C117 119.7(9) . .
C118 C119 C120 118.9(10) . .
N104 C120 C119 123.6(9) . .
N105 C121 C122 123.2(7) . .
C123 C122 C121 117.9(8) . .
C122 C123 C124 120.5(8) . .
C123 C124 C125 119.0(8) . .
N105 C125 C124 120.7(7) . .
N105 C125 C126 115.1(6) . .
C124 C125 C126 124.2(7) . .
N106 C126 C127 121.4(7) . .
N106 C126 C125 115.3(6) . .
C127 C126 C125 123.2(7) . .
C128 C127 C126 118.7(7) . .
C129 C128 C127 119.3(7) . .
C128 C129 C130 119.1(8) . .
N106 C130 C129 123.5(7) . .
C211 N211 C212 123.5(16) . .
C211 N211 C213 123(2) . .
C212 N211 C213 110.6(16) . .
O211 C211 N211 134.1(17) . .
C201 N201 C203 122.5(13) . .
C201 N201 C202 122.2(14) . .
C203 N201 C202 115.3(13) . .
O201 C201 N201 115(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 S1 2.1560(18) .
Co1 S4 2.158(2) 2_455
Co1 S3 2.1637(19) 2_455
Co1 S2 2.165(2) .
S1 C1 1.745(7) .
S2 C2 1.766(8) .
S3 C24 1.750(6) .
S3 Co1 2.1637(19) 2_455
S4 C23 1.748(8) .
S4 Co1 2.158(2) 2_455
O1 C7 1.205(9) .
O2 C18 1.224(8) .
N1 C7 1.339(9) .
N1 C8 1.430(9) .
N2 C18 1.342(9) .
N2 C17 1.438(9) .
C1 C2 1.389(10) .
C1 C6 1.404(9) .
C2 C3 1.403(11) .
C3 C4 1.372(12) .
C4 C5 1.398(11) .
C5 C6 1.373(11) .
C6 C7 1.515(10) .
C8 C9 1.359(11) .
C8 C13 1.419(10) .
C9 C10 1.385(12) .
C10 C11 1.353(12) .
C11 C12 1.410(10) .
C12 C13 1.424(9) .
C12 C17 1.424(10) .
C13 C14 1.404(10) .
C14 C15 1.377(11) .
C15 C16 1.408(11) .
C16 C17 1.350(11) .
C18 C19 1.510(10) .
C19 C20 1.390(10) .
C19 C24 1.411(10) .
C20 C21 1.378(11) .
C21 C22 1.387(11) .
C22 C23 1.404(10) .
C23 C24 1.408(10) .
Ru1 N102 2.051(6) .
Ru1 N103 2.053(6) .
Ru1 N101 2.054(5) .
Ru1 N106 2.057(5) .
Ru1 N104 2.060(6) .
Ru1 N105 2.061(5) .
N101 C101 1.339(9) .
N101 C105 1.364(9) .
N102 C110 1.341(9) .
N102 C106 1.348(9) .
N103 C111 1.344(10) .
N103 C115 1.373(9) .
N104 C120 1.337(9) .
N104 C116 1.354(9) .
N105 C121 1.317(9) .
N105 C125 1.366(9) .
N106 C130 1.336(9) .
N106 C126 1.350(9) .
C101 C102 1.382(11) .
C102 C103 1.367(13) .
C103 C104 1.367(13) .
C104 C105 1.365(11) .
C105 C106 1.461(10) .
C106 C107 1.398(10) .
C107 C108 1.378(12) .
C108 C109 1.351(13) .
C109 C110 1.395(12) .
C111 C112 1.398(12) .
C112 C113 1.367(15) .
C113 C114 1.331(14) .
C114 C115 1.395(12) .
C115 C116 1.451(11) .
C116 C117 1.405(11) .
C117 C118 1.385(14) .
C118 C119 1.340(15) .
C119 C120 1.380(12) .
C121 C122 1.382(11) .
C122 C123 1.358(13) .
C123 C124 1.376(13) .
C124 C125 1.376(11) .
C125 C126 1.459(10) .
C126 C127 1.405(10) .
C127 C128 1.387(12) .
C128 C129 1.362(12) .
C129 C130 1.375(11) .
N211 C211 1.251(18) .
N211 C212 1.38(2) .
N211 C213 1.42(3) .
O211 C211 1.111(18) .
N201 C201 1.431(15) .
N201 C203 1.601(15) .
N201 C202 1.601(15) .
O201 C201 1.174(17) .
C31 O31 1.43(2) .
O32 C32 1.39(2) .
C33 O33 1.46(3) .
C34 O34 1.13(6) .
