#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:38:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179120 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308229.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_4308229
loop_
_publ_author_name
'Zentaro Matsumoto'
'Takashi Aridomi'
'Asako Igashira-Kamiyama'
'Tatsuya Kawamoto'
'Takumi Konno'
_publ_section_title
;
Proton-Induced Cis-Trans Conversion of a Platinum(II) Center Coordinated
by l-Cysteinatocobalt(III) Metalloligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2968
_journal_page_last               2970
_journal_paper_doi               10.1021/ic070265f
_journal_volume                  46
_journal_year                    2007
_chemical_absolute_configuration rm
_chemical_formula_sum            'C36 H160 Cl2 Co4 N20 O56 Pt2 S6'
_chemical_formula_weight         2659.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   27.215(10)
_cell_length_b                   27.215(10)
_cell_length_c                   14.548(8)
_cell_measurement_reflns_used    57293
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     9331(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            86336
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.987
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.4677
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4074
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         14152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                9006
_reflns_number_total             14152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070265f-file001_3.cif
_cod_data_source_block           '[3]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9332(7)
_cod_database_code               4308229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
Pt1 Pt 0.670434(11) 0.590317(11) 0.084711(19) 0.02925(8) Uani 1 1 d . . .
Co1 Co 0.58695(4) 0.47174(4) 0.26314(7) 0.0287(2) Uani 1 1 d . . .
Co2 Co 0.75043(4) 0.55932(4) -0.10002(7) 0.0322(3) Uani 1 1 d . . .
S1 S 0.60918(8) 0.49720(7) 0.11435(13) 0.0290(4) Uani 1 1 d . . .
S2 S 0.73357(8) 0.56134(8) 0.05151(14) 0.0298(4) Uani 1 1 d . . .
Cl1 Cl 0.60603(8) 0.61999(8) 0.12323(15) 0.0406(5) Uani 1 1 d . . .
C1 C 0.5388(3) 0.4785(3) 0.0763(6) 0.038(2) Uani 1 1 d . . .
H1 H 0.5301 0.5085 0.0942 0.046 Uiso 1 1 calc R . .
H2 H 0.5362 0.4746 0.0086 0.046 Uiso 1 1 calc R . .
C2 C 0.4975(3) 0.4231(3) 0.1210(6) 0.040(2) Uani 1 1 d . . .
H3 H 0.4585 0.4171 0.1106 0.048 Uiso 1 1 calc R . .
C3 C 0.4994(4) 0.3716(4) 0.0761(7) 0.051(2) Uani 1 1 d . . .
N1 N 0.5066(2) 0.4255(3) 0.2211(4) 0.0333(16) Uani 1 1 d . . .
H4 H 0.4924 0.3891 0.2424 0.040 Uiso 1 1 calc R . .
H5 H 0.4858 0.4399 0.2480 0.040 Uiso 1 1 calc R . .
N2 N 0.6653(3) 0.5159(3) 0.3040(5) 0.0399(17) Uani 1 1 d . . .
H6 H 0.6854 0.5449 0.2630 0.048 Uiso 1 1 calc R . .
H7 H 0.6664 0.5317 0.3604 0.048 Uiso 1 1 calc R . .
C4 C 0.6924(4) 0.4799(4) 0.3113(7) 0.058(3) Uani 1 1 d . . .
H8 H 0.6850 0.4617 0.3725 0.070 Uiso 1 1 calc R . .
H9 H 0.7339 0.5032 0.3023 0.070 Uiso 1 1 calc R . .
C5 C 0.6663(3) 0.4359(3) 0.2371(7) 0.046(2) Uani 1 1 d . . .
H10 H 0.6795 0.4535 0.1758 0.055 Uiso 1 1 calc R . .
H11 H 0.6767 0.4062 0.2454 0.055 Uiso 1 1 calc R . .
N3 N 0.6042(2) 0.4114(2) 0.2454(4) 0.0325(15) Uani 1 1 d . . .
H12 H 0.5909 0.3868 0.2944 0.039 Uiso 1 1 calc R . .
H13 H 0.5867 0.3913 0.1929 0.039 Uiso 1 1 calc R . .
N4 N 0.5754(3) 0.5349(3) 0.2918(4) 0.0378(16) Uani 1 1 d . . .
H14 H 0.6070 0.5685 0.2754 0.045 Uiso 1 1 calc R . .
H15 H 0.5449 0.5316 0.2593 0.045 Uiso 1 1 calc R . .
C6 C 0.5644(4) 0.5350(4) 0.3959(6) 0.054(2) Uani 1 1 d . . .
H16 H 0.6007 0.5535 0.4302 0.064 Uiso 1 1 calc R . .
H17 H 0.5438 0.5557 0.4087 0.064 Uiso 1 1 calc R . .
C7 C 0.5296(4) 0.4745(3) 0.4233(6) 0.044(2) Uani 1 1 d . . .
H18 H 0.4914 0.4574 0.3951 0.053 Uiso 1 1 calc R . .
H19 H 0.5252 0.4712 0.4910 0.053 Uiso 1 1 calc R . .
N5 N 0.5606(3) 0.4452(2) 0.3895(4) 0.0369(16) Uani 1 1 d . . .
H20 H 0.5369 0.4065 0.3899 0.044 Uiso 1 1 calc R . .
H21 H 0.5911 0.4538 0.4271 0.044 Uiso 1 1 calc R . .
O1 O 0.4920(3) 0.3336(2) 0.1338(5) 0.0544(18) Uani 1 1 d . . .
O2 O 0.5065(3) 0.3732(3) -0.0104(5) 0.072(2) Uani 1 1 d . . .
C8 C 0.8052(3) 0.6199(3) 0.0791(6) 0.040(2) Uani 1 1 d . . .
H22 H 0.8105 0.6563 0.0553 0.048 Uiso 1 1 calc R . .
H23 H 0.8113 0.6232 0.1464 0.048 Uiso 1 1 calc R . .
C9 C 0.8465(3) 0.6052(3) 0.0326(6) 0.039(2) Uani 1 1 d . . .
H24 H 0.8852 0.6394 0.0361 0.047 Uiso 1 1 calc R . .
C10 C 0.8492(4) 0.5560(4) 0.0753(7) 0.052(2) Uani 1 1 d . . .
N6 N 0.8312(2) 0.5934(3) -0.0640(5) 0.0368(16) Uani 1 1 d . . .
H25 H 0.8438 0.5696 -0.0844 0.044 Uiso 1 1 calc R . .
H26 H 0.8513 0.6270 -0.0956 0.044 Uiso 1 1 calc R . .
O3 O 0.8555(3) 0.5571(3) 0.1627(5) 0.072(2) Uani 1 1 d . . .
O4 O 0.8472(2) 0.5182(3) 0.0268(4) 0.0528(17) Uani 1 1 d . . .
N7 N 0.6693(2) 0.5218(3) -0.1326(5) 0.0375(16) Uani 1 1 d . . .
H27 H 0.6501 0.5300 -0.0889 0.045 Uiso 1 1 calc R . .
H28 H 0.6652 0.5354 -0.1883 0.045 Uiso 1 1 calc R . .
C11 C 0.6444(3) 0.4585(3) -0.1387(6) 0.042(2) Uani 1 1 d . . .
H29 H 0.6486 0.4475 -0.2018 0.051 Uiso 1 1 calc R . .
H30 H 0.6036 0.4388 -0.1229 0.051 Uiso 1 1 calc R . .
C12 C 0.6764(3) 0.4431(3) -0.0713(6) 0.042(2) Uani 1 1 d . . .
H31 H 0.6650 0.4457 -0.0078 0.051 Uiso 1 1 calc R . .
H32 H 0.6677 0.4036 -0.0822 0.051 Uiso 1 1 calc R . .
N8 N 0.7362(2) 0.4816(2) -0.0830(5) 0.0359(16) Uani 1 1 d . . .
H33 H 0.7491 0.4709 -0.1335 0.043 Uiso 1 1 calc R . .
H34 H 0.7556 0.4801 -0.0322 0.043 Uiso 1 1 calc R . .
N9 N 0.7587(3) 0.6346(3) -0.1247(4) 0.0368(15) Uani 1 1 d . . .
H35 H 0.7282 0.6361 -0.1006 0.044 Uiso 1 1 calc R . .
H36 H 0.7911 0.6624 -0.0970 0.044 Uiso 1 1 calc R . .
C13 C 0.7618(4) 0.6445(4) -0.2247(6) 0.051(2) Uani 1 1 d . . .
H37 H 0.7803 0.6856 -0.2376 0.061 Uiso 1 1 calc R . .
H38 H 0.7232 0.6257 -0.2514 0.061 Uiso 1 1 calc R . .
C14 C 0.7959(4) 0.6201(4) -0.2660(7) 0.062(3) Uani 1 1 d . . .
H39 H 0.8362 0.6430 -0.2476 0.075 Uiso 1 1 calc R . .
H40 H 0.7937 0.6201 -0.3339 0.075 Uiso 1 1 calc R . .
N10 N 0.7706(3) 0.5596(3) -0.2300(4) 0.0392(16) Uani 1 1 d . . .
H41 H 0.7965 0.5474 -0.2354 0.047 Uiso 1 1 calc R . .
H42 H 0.7388 0.5355 -0.2634 0.047 Uiso 1 1 calc R . .
O5 O 0.7277(2) 0.6712(2) 0.0413(4) 0.0441(15) Uani 1 1 d . . .
O6 O 0.7329(6) 0.7186(6) 0.1752(10) 0.058(4) Uiso 0.50 1 d P A -1
C15 C 0.7436(8) 0.7164(8) 0.0977(15) 0.026(5) Uiso 0.50 1 d P A -1
C16 C 0.7838(7) 0.7707(8) 0.0581(13) 0.033(5) Uiso 0.50 1 d P A -1
C17 C 0.8329(8) 0.8094(8) 0.0955(15) 0.045(5) Uiso 0.50 1 d P A -1
H43 H 0.8432 0.8008 0.1532 0.054 Uiso 0.50 1 calc PR A -1
C18 C 0.8704(11) 0.8619(10) 0.0547(18) 0.067(7) Uiso 0.50 1 d P A -1
H44 H 0.9080 0.8841 0.0774 0.081 Uiso 0.50 1 calc PR A -1
C19 C 0.8535(11) 0.8798(11) -0.014(2) 0.083(8) Uiso 0.50 1 d P A -1
H45 H 0.8745 0.9182 -0.0326 0.099 Uiso 0.50 1 calc PR A -1
C20 C 0.8023(9) 0.8404(9) -0.0601(17) 0.064(7) Uiso 0.50 1 d P A -1
H46 H 0.7906 0.8513 -0.1141 0.077 Uiso 0.50 1 calc PR A -1
C21 C 0.7698(8) 0.7853(7) -0.0244(14) 0.034(5) Uiso 0.50 1 d P A -1
C22 C 0.7196(12) 0.7560(11) -0.0809(19) 0.056(9) Uiso 0.50 1 d P A -1
O7 O 0.7153(7) 0.7518(7) -0.1714(12) 0.067(5) Uiso 0.50 1 d P A -1
S3 S 0.50397(18) 0.6509(2) 0.3963(4) 0.0405(12) Uiso 0.623(10) 1 d P B 1
O8 O 0.5226(6) 0.6657(5) 0.4940(10) 0.077(4) Uiso 0.623(10) 1 d P B 1
O9 O 0.4606(4) 0.5942(4) 0.3941(8) 0.065(3) Uiso 0.623(10) 1 d P B 1
O10 O 0.5528(4) 0.6616(4) 0.3408(7) 0.050(3) Uiso 0.623(10) 1 d P B 1
O11 O 0.4858(4) 0.6915(4) 0.3591(8) 0.060(3) Uiso 0.623(10) 1 d P B 1
S3B S 0.5155(4) 0.6714(5) 0.4224(8) 0.063(2) Uiso 0.377(10) 1 d P B 2
O8B O 0.4587(8) 0.6269(8) 0.4597(14) 0.075(6) Uiso 0.377(10) 1 d P B 2
O9B O 0.5223(11) 0.6439(10) 0.3306(17) 0.091(7) Uiso 0.377(10) 1 d P B 2
O10B O 0.5552(8) 0.6759(7) 0.4950(13) 0.061(5) Uiso 0.377(10) 1 d P B 2
O11B O 0.5169(9) 0.7224(9) 0.4030(14) 0.084(7) Uiso 0.377(10) 1 d P B 2
O12 O 0.4656(4) 0.5267(5) 0.2605(10) 0.174(5) Uani 1 1 d . . .
O13 O 0.3850(9) 0.3951(9) 0.2664(15) 0.132(7) Uiso 0.50 1 d P C 1
O14 O 0.5519(4) 0.3132(4) -0.0871(6) 0.112(3) Uani 1 1 d . . .
O15 O 0.5994(4) 0.3255(3) 0.0983(5) 0.084(3) Uani 1 1 d . . .
O16 O 0.6658(3) 0.2745(4) 0.0834(6) 0.094(3) Uani 1 1 d . . .
O17 O 0.7443(3) 0.3985(3) 0.0739(5) 0.071(2) Uani 1 1 d . . .
O18 O 0.7928(4) 0.4440(4) 0.2494(5) 0.097(3) Uani 1 1 d . . .
O19 O 0.4015(7) 0.3656(7) 0.5699(12) 0.103(5) Uiso 0.50 1 d P D 2
O20 O 0.7960(5) 0.5819(5) 0.4794(9) 0.195(6) Uani 1 1 d . . .
O21 O 0.3436(6) 0.2940(6) 0.1923(10) 0.189(5) Uani 1 1 d . . .
O22 O 0.7877(8) 0.6431(9) 0.3350(15) 0.138(7) Uiso 0.50 1 d P . .
O23 O 0.8750(3) 0.7239(3) -0.0787(6) 0.081(2) Uani 1 1 d . . .
O24 O 0.6945(4) 0.6415(3) 0.3125(5) 0.106(3) Uani 1 1 d . . .
O25 O 0.6552(3) 0.6923(4) 0.4284(6) 0.102(3) Uani 1 1 d . . .
O26 O 0.7320(7) 0.7957(7) 0.4479(11) 0.283(10) Uani 1 1 d . . .
O27 O 0.7935(6) 0.8041(6) 0.2994(13) 0.261(9) Uani 1 1 d . . .
O28 O 0.9090(6) 0.8019(5) -0.2125(13) 0.273(9) Uani 1 1 d . . .
O29 O 1.0000 0.8692(6) 0.1667 0.162(6) Uiso 1 2 d S . .
O30 O 0.9285(4) 0.7553(4) 0.1010(7) 0.114(3) Uani 1 1 d . . .
O31 O 0.8872(7) 0.7215(7) 0.2692(12) 0.096(5) Uiso 0.50 1 d P E 1
O31B O 0.8925(12) 0.6748(12) 0.262(2) 0.197(11) Uiso 0.50 1 d P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Pt1 S2 90.39(15) . . ?
O5 Pt1 S1 172.44(17) . . ?
S2 Pt1 S1 85.04(6) . . ?
O5 Pt1 Cl1 90.07(15) . . ?
S2 Pt1 Cl1 178.39(8) . . ?
S1 Pt1 Cl1 94.66(6) . . ?
N3 Co1 N4 173.8(3) . . ?
N3 Co1 N2 84.8(3) . . ?
N4 Co1 N2 90.0(3) . . ?
N3 Co1 N5 90.6(3) . . ?
N4 Co1 N5 86.2(3) . . ?
N2 Co1 N5 91.5(3) . . ?
N3 Co1 N1 94.5(3) . . ?
N4 Co1 N1 90.7(3) . . ?
N2 Co1 N1 179.3(3) . . ?
N5 Co1 N1 88.4(3) . . ?
N3 Co1 S1 89.47(19) . . ?
N4 Co1 S1 94.1(2) . . ?
N2 Co1 S1 93.5(2) . . ?
N5 Co1 S1 175.0(2) . . ?
N1 Co1 S1 86.60(19) . . ?
N8 Co2 N10 91.6(3) . . ?
N8 Co2 N7 84.6(2) . . ?
N10 Co2 N7 90.5(3) . . ?
N8 Co2 N9 174.8(3) . . ?
N10 Co2 N9 86.3(3) . . ?
N7 Co2 N9 90.6(3) . . ?
N8 Co2 N6 92.6(3) . . ?
N10 Co2 N6 90.6(3) . . ?
N7 Co2 N6 177.0(3) . . ?
N9 Co2 N6 92.2(3) . . ?
N8 Co2 S2 88.3(2) . . ?
N10 Co2 S2 176.12(19) . . ?
N7 Co2 S2 93.4(2) . . ?
N9 Co2 S2 94.09(19) . . ?
N6 Co2 S2 85.5(2) . . ?
C1 S1 Co1 97.1(3) . . ?
C1 S1 Pt1 109.8(3) . . ?
Co1 S1 Pt1 117.27(8) . . ?
C8 S2 Co2 95.4(3) . . ?
C8 S2 Pt1 108.1(2) . . ?
Co2 S2 Pt1 114.47(8) . . ?
C2 C1 S1 107.8(5) . . ?
N1 C2 C1 110.9(6) . . ?
N1 C2 C3 111.7(7) . . ?
C1 C2 C3 111.9(7) . . ?
O1 C3 O2 130.2(9) . . ?
O1 C3 C2 112.9(9) . . ?
O2 C3 C2 116.8(8) . . ?
C2 N1 Co1 116.0(5) . . ?
C4 N2 Co1 111.4(5) . . ?
N2 C4 C5 106.2(6) . . ?
N3 C5 C4 106.3(7) . . ?
C5 N3 Co1 109.5(4) . . ?
C6 N4 Co1 109.2(5) . . ?
C7 C6 N4 106.2(7) . . ?
C6 C7 N5 106.4(6) . . ?
C7 N5 Co1 107.9(5) . . ?
C9 C8 S2 106.0(5) . . ?
N6 C9 C10 109.6(7) . . ?
N6 C9 C8 108.6(6) . . ?
C10 C9 C8 114.8(7) . . ?
O4 C10 O3 122.8(9) . . ?
O4 C10 C9 120.3(9) . . ?
O3 C10 C9 116.9(8) . . ?
C9 N6 Co2 119.1(5) . . ?
C11 N7 Co2 110.8(4) . . ?
N7 C11 C12 106.8(6) . . ?
N8 C12 C11 108.8(7) . . ?
C12 N8 Co2 109.8(5) . . ?
C13 N9 Co2 109.5(5) . . ?
N9 C13 C14 107.7(7) . . ?
C13 C14 N10 107.0(7) . . ?
C14 N10 Co2 107.9(5) . . ?
C22 O5 C15 16.7(15) 4 . ?
C22 O5 Pt1 134.8(13) 4 . ?
C15 O5 Pt1 120.7(10) . . ?
O6 C15 O5 130.8(18) . . ?
O6 C15 C16 114.1(18) . . ?
O5 C15 C16 114.9(18) . . ?
C17 C16 C21 116(2) . . ?
C17 C16 C15 126.2(18) . . ?
C21 C16 C15 117.7(19) . . ?
C16 C17 C18 124(2) . . ?
C19 C18 C17 120(3) . . ?
C18 C19 C20 119(3) . . ?
C21 C20 C19 119(2) . . ?
C16 C21 C20 121(2) . . ?
C16 C21 C22 131(2) . . ?
C20 C21 C22 107.2(18) . . ?
O5 C22 O7 112(2) 4 . ?
O5 C22 C21 119(2) 4 . ?
O7 C22 C21 129(2) . . ?
O9 S3 O10 112.9(7) . . ?
O9 S3 O8 107.7(7) . . ?
O10 S3 O8 108.7(7) . . ?
O9 S3 O11 113.2(6) . . ?
O10 S3 O11 104.8(6) . . ?
O8 S3 O11 109.5(7) . . ?
O11B S3B O10B 114.0(13) . . ?
O11B S3B O8B 112.2(12) . . ?
O10B S3B O8B 102.9(12) . . ?
O11B S3B O9B 110.3(13) . . ?
O10B S3B O9B 112.8(12) . . ?
O8B S3B O9B 103.8(14) . . ?
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
Pt1 O5 2.061(5) . ?
Pt1 S2 2.272(2) . ?
Pt1 S1 2.2722(19) . ?
Pt1 Cl1 2.3353(19) . ?
Co1 N3 1.939(6) . ?
Co1 N4 1.942(6) . ?
Co1 N2 1.944(6) . ?
Co1 N5 1.974(6) . ?
Co1 N1 1.997(6) . ?
Co1 S1 2.261(2) . ?
Co2 N8 1.968(6) . ?
Co2 N10 1.968(6) . ?
Co2 N7 1.972(6) . ?
Co2 N9 1.978(6) . ?
Co2 N6 1.982(6) . ?
Co2 S2 2.258(3) . ?
S1 C1 1.805(7) . ?
S2 C8 1.843(7) . ?
C1 C2 1.505(10) . ?
C2 N1 1.473(10) . ?
C2 C3 1.572(12) . ?
C3 O1 1.267(11) . ?
C3 O2 1.270(11) . ?
N2 C4 1.496(9) . ?
C4 C5 1.501(12) . ?
C5 N3 1.478(9) . ?
N4 C6 1.543(10) . ?
C6 C7 1.485(11) . ?
C7 N5 1.507(9) . ?
C8 C9 1.525(10) . ?
C9 N6 1.455(10) . ?
C9 C10 1.512(12) . ?
C10 O4 1.225(10) . ?
C10 O3 1.281(11) . ?
N7 C11 1.504(9) . ?
C11 C12 1.504(11) . ?
C12 N8 1.439(9) . ?
N9 C13 1.474(10) . ?
C13 C14 1.510(12) . ?
C14 N10 1.526(10) . ?
O5 C22 1.28(3) 4 ?
O5 C15 1.36(2) . ?
O6 C15 1.17(2) . ?
C15 C16 1.45(3) . ?
C16 C17 1.34(3) . ?
C16 C21 1.38(2) . ?
C17 C18 1.41(3) . ?
C18 C19 1.29(3) . ?
C19 C20 1.43(3) . ?
C20 C21 1.40(3) . ?
C21 C22 1.45(3) . ?
C22 O5 1.28(3) 4 ?
C22 O7 1.32(3) . ?
S3 O9 1.398(10) . ?
S3 O10 1.456(11) . ?
S3 O8 1.495(16) . ?
S3 O11 1.516(11) . ?
S3B O11B 1.40(2) . ?
S3B O10B 1.47(2) . ?
S3B O8B 1.51(2) . ?
S3B O9B 1.59(3) . ?
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
N3 Co1 S1 C1 113.4(3) . . . . ?
N4 Co1 S1 C1 -71.6(3) . . . . ?
N2 Co1 S1 C1 -161.8(3) . . . . ?
N5 Co1 S1 C1 22(2) . . . . ?
N1 Co1 S1 C1 18.9(3) . . . . ?
N3 Co1 S1 Pt1 -129.94(19) . . . . ?
N4 Co1 S1 Pt1 45.0(2) . . . . ?
N2 Co1 S1 Pt1 -45.2(2) . . . . ?
N5 Co1 S1 Pt1 139(2) . . . . ?
N1 Co1 S1 Pt1 135.5(2) . . . . ?
O5 Pt1 S1 C1 -89.7(12) . . . . ?
S2 Pt1 S1 C1 -142.8(3) . . . . ?
Cl1 Pt1 S1 C1 38.8(3) . . . . ?
O5 Pt1 S1 Co1 160.8(12) . . . . ?
S2 Pt1 S1 Co1 107.73(10) . . . . ?
Cl1 Pt1 S1 Co1 -70.68(10) . . . . ?
N8 Co2 S2 C8 117.5(3) . . . . ?
N10 Co2 S2 C8 28(3) . . . . ?
N7 Co2 S2 C8 -158.0(3) . . . . ?
N9 Co2 S2 C8 -67.1(3) . . . . ?
N6 Co2 S2 C8 24.8(3) . . . . ?
N8 Co2 S2 Pt1 -129.84(18) . . . . ?
N10 Co2 S2 Pt1 141(3) . . . . ?
N7 Co2 S2 Pt1 -45.37(19) . . . . ?
N9 Co2 S2 Pt1 45.5(2) . . . . ?
N6 Co2 S2 Pt1 137.4(2) . . . . ?
O5 Pt1 S2 C8 36.2(3) . . . . ?
S1 Pt1 S2 C8 -149.9(3) . . . . ?
Cl1 Pt1 S2 C8 -70(2) . . . . ?
O5 Pt1 S2 Co2 -68.70(18) . . . . ?
S1 Pt1 S2 Co2 105.26(9) . . . . ?
Cl1 Pt1 S2 Co2 -175(15) . . . . ?
Co1 S1 C1 C2 -41.3(6) . . . . ?
Pt1 S1 C1 C2 -163.7(5) . . . . ?
S1 C1 C2 N1 51.3(8) . . . . ?
S1 C1 C2 C3 -74.2(8) . . . . ?
N1 C2 C3 O1 19.2(10) . . . . ?
C1 C2 C3 O1 144.2(7) . . . . ?
N1 C2 C3 O2 -162.7(8) . . . . ?
C1 C2 C3 O2 -37.7(11) . . . . ?
C1 C2 N1 Co1 -34.7(8) . . . . ?
C3 C2 N1 Co1 90.8(7) . . . . ?
N3 Co1 N1 C2 -83.8(5) . . . . ?
N4 Co1 N1 C2 99.5(5) . . . . ?
N2 Co1 N1 C2 -89(23) . . . . ?
N5 Co1 N1 C2 -174.3(5) . . . . ?
S1 Co1 N1 C2 5.4(5) . . . . ?
N3 Co1 N2 C4 -7.2(6) . . . . ?
N4 Co1 N2 C4 169.5(6) . . . . ?
N5 Co1 N2 C4 83.3(6) . . . . ?
N1 Co1 N2 C4 -2(23) . . . . ?
S1 Co1 N2 C4 -96.4(6) . . . . ?
Co1 N2 C4 C5 33.0(9) . . . . ?
N2 C4 C5 N3 -49.2(9) . . . . ?
C4 C5 N3 Co1 44.4(8) . . . . ?
N4 Co1 N3 C5 -53(3) . . . . ?
N2 Co1 N3 C5 -21.0(6) . . . . ?
N5 Co1 N3 C5 -112.5(6) . . . . ?
N1 Co1 N3 C5 159.0(5) . . . . ?
S1 Co1 N3 C5 72.5(5) . . . . ?
N3 Co1 N4 C6 -49(3) . . . . ?
N2 Co1 N4 C6 -81.1(5) . . . . ?
N5 Co1 N4 C6 10.5(5) . . . . ?
N1 Co1 N4 C6 98.8(5) . . . . ?
S1 Co1 N4 C6 -174.5(5) . . . . ?
Co1 N4 C6 C7 -37.5(8) . . . . ?
N4 C6 C7 N5 52.5(8) . . . . ?
C6 C7 N5 Co1 -44.0(7) . . . . ?
N3 Co1 N5 C7 -167.0(5) . . . . ?
N4 Co1 N5 C7 18.3(5) . . . . ?
N2 Co1 N5 C7 108.2(5) . . . . ?
N1 Co1 N5 C7 -72.5(5) . . . . ?
S1 Co1 N5 C7 -76(2) . . . . ?
Co2 S2 C8 C9 -47.2(6) . . . . ?
Pt1 S2 C8 C9 -165.1(5) . . . . ?
S2 C8 C9 N6 52.8(8) . . . . ?
S2 C8 C9 C10 -70.4(8) . . . . ?
N6 C9 C10 O4 10.3(11) . . . . ?
C8 C9 C10 O4 132.9(8) . . . . ?
N6 C9 C10 O3 -171.9(7) . . . . ?
C8 C9 C10 O3 -49.3(11) . . . . ?
C10 C9 N6 Co2 94.6(7) . . . . ?
C8 C9 N6 Co2 -31.6(8) . . . . ?
N8 Co2 N6 C9 -88.4(6) . . . . ?
N10 Co2 N6 C9 180.0(6) . . . . ?
N7 Co2 N6 C9 -69(5) . . . . ?
N9 Co2 N6 C9 93.7(6) . . . . ?
S2 Co2 N6 C9 -0.3(5) . . . . ?
N8 Co2 N7 C11 -7.1(6) . . . . ?
N10 Co2 N7 C11 84.5(6) . . . . ?
N9 Co2 N7 C11 170.8(6) . . . . ?
N6 Co2 N7 C11 -27(6) . . . . ?
S2 Co2 N7 C11 -95.1(5) . . . . ?
Co2 N7 C11 C12 30.7(8) . . . . ?
N7 C11 C12 N8 -47.1(9) . . . . ?
C11 C12 N8 Co2 42.0(8) . . . . ?
N10 Co2 N8 C12 -109.8(6) . . . . ?
N7 Co2 N8 C12 -19.5(6) . . . . ?
N9 Co2 N8 C12 -44(3) . . . . ?
N6 Co2 N8 C12 159.5(5) . . . . ?
S2 Co2 N8 C12 74.1(5) . . . . ?
N8 Co2 N9 C13 -54(3) . . . . ?
N10 Co2 N9 C13 12.7(5) . . . . ?
N7 Co2 N9 C13 -77.8(5) . . . . ?
N6 Co2 N9 C13 103.1(5) . . . . ?
S2 Co2 N9 C13 -171.2(5) . . . . ?
Co2 N9 C13 C14 -38.0(8) . . . . ?
N9 C13 C14 N10 50.6(9) . . . . ?
C13 C14 N10 Co2 -39.4(8) . . . . ?
N8 Co2 N10 C14 -169.6(5) . . . . ?
N7 Co2 N10 C14 105.8(5) . . . . ?
N9 Co2 N10 C14 15.2(5) . . . . ?
N6 Co2 N10 C14 -77.0(5) . . . . ?
S2 Co2 N10 C14 -80(3) . . . . ?
S2 Pt1 O5 C22 -113.0(17) . . . 4 ?
S1 Pt1 O5 C22 -165.8(18) . . . 4 ?
Cl1 Pt1 O5 C22 65.5(17) . . . 4 ?
S2 Pt1 O5 C15 -124.3(10) . . . . ?
S1 Pt1 O5 C15 -177.1(13) . . . . ?
Cl1 Pt1 O5 C15 54.1(10) . . . . ?
C22 O5 C15 O6 -145(8) 4 . . . ?
Pt1 O5 C15 O6 5(3) . . . . ?
C22 O5 C15 C16 30(6) 4 . . . ?
Pt1 O5 C15 C16 -179.6(11) . . . . ?
O6 C15 C16 C17 48(3) . . . . ?
O5 C15 C16 C17 -128(2) . . . . ?
O6 C15 C16 C21 -130.1(19) . . . . ?
O5 C15 C16 C21 54(2) . . . . ?
C21 C16 C17 C18 -2(3) . . . . ?
C15 C16 C17 C18 -179(2) . . . . ?
C16 C17 C18 C19 13(4) . . . . ?
C17 C18 C19 C20 -15(5) . . . . ?
C18 C19 C20 C21 6(4) . . . . ?
C17 C16 C21 C20 -8(3) . . . . ?
C15 C16 C21 C20 170(2) . . . . ?
C17 C16 C21 C22 -176(2) . . . . ?
C15 C16 C21 C22 2(3) . . . . ?
C19 C20 C21 C16 6(3) . . . . ?
C19 C20 C21 C22 177(2) . . . . ?
C16 C21 C22 O5 36(3) . . . 4 ?
C20 C21 C22 O5 -133(2) . . . 4 ?
C16 C21 C22 O7 -141(3) . . . . ?
C20 C21 C22 O7 49(3) . . . . ?
