#------------------------------------------------------------------------------
#$Date: 2017-10-06 02:16:50 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/65/4126563.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_4126563
loop_
_publ_author_name
'Haynes, Delia A.'
'van Laeren, Laura J.'
'Munro, Orde Q.'
_publ_section_title
;
 Cobalt Porphyrin-Thiazyl Radical Coordination Polymers: Toward
 Metal-Organic Electronics.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07803
_journal_year                    2017
_chemical_formula_moiety         'C50 H32 Co N7 S2, 1.709(C4 H8 O)'
_chemical_formula_sum            'C56.84 H45.68 Co N7 O1.71 S2'
_chemical_formula_weight         977.35
_chemical_name_common
;
mu-(4-(4'-pyridyl)-1,2,3,5-dithiadiazolyl)-(5,10,15,20-tetraphenylporphyrinato) cobalt(II)
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 101.850(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.834(3)
_cell_length_b                   24.280(6)
_cell_length_c                   15.784(4)
_cell_measurement_reflns_used    4809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.44
_cell_volume                     4814(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52661
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8271
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2033.5
_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1265
_refine_ls_number_reflns         20706
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0431P)²+1.0307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                12818
_reflns_number_total             20706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b07803_si_001.cif
_cod_data_source_block           3.THF
_cod_original_cell_volume        4813.3(19)
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4126563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S31 S 0.45533(12) 0.66351(6) 0.93303(10) 0.0307(4) Uani 1 1 d .
S32 S 0.31840(11) 0.61952(6) 0.95042(9) 0.0231(3) Uani 1 1 d .
N31 N 0.5395(4) 0.6235(2) 1.0008(3) 0.0292(12) Uani 1 1 d .
N32 N 0.3836(3) 0.58457(18) 1.0313(3) 0.0227(11) Uani 1 1 d .
C30 C 0.4900(4) 0.5895(2) 1.0432(3) 0.0229(13) Uani 1 1 d .
C31 C 0.5536(4) 0.5534(2) 1.1094(3) 0.0219(13) Uani 1 1 d .
C32 C 0.5042(4) 0.5152(2) 1.1524(3) 0.0242(13) Uani 1 1 d .
H32 H 0.4290 0.5109 1.1385 0.029 Uiso 1 1 calc R
C33 C 0.5650(4) 0.4837(2) 1.2154(3) 0.0227(13) Uani 1 1 d .
H33 H 0.5298 0.4574 1.2441 0.027 Uiso 1 1 calc R
N34 N 0.6719(3) 0.48739(18) 1.2393(3) 0.0214(11) Uani 1 1 d .
C35 C 0.7202(5) 0.5242(2) 1.1973(4) 0.0263(14) Uani 1 1 d .
H35 H 0.7955 0.5275 1.2128 0.032 Uiso 1 1 calc R
C36 C 0.6641(4) 0.5579(2) 1.1313(3) 0.0276(14) Uani 1 1 d .
H36 H 0.7007 0.5833 1.1020 0.033 Uiso 1 1 calc R
S41 S 0.34107(10) 0.87737(6) 0.41498(8) 0.0197(3) Uani 1 1 d .
S42 S 0.48369(11) 0.84013(6) 0.39565(9) 0.0258(4) Uani 1 1 d .
N41 N 0.4005(3) 0.91052(18) 0.5015(3) 0.0190(10) Uani 1 1 d .
N42 N 0.5619(3) 0.87946(19) 0.4667(3) 0.0233(11) Uani 1 1 d .
C40 C 0.5068(4) 0.9100(2) 0.5135(3) 0.0216(12) Uani 1 1 d .
C41 C 0.5684(4) 0.9457(2) 0.5820(3) 0.0188(12) Uani 1 1 d .
C42 C 0.5162(4) 0.9809(2) 0.6282(3) 0.0209(12) Uani 1 1 d .
H42 H 0.4407 0.9832 0.6157 0.025 Uiso 1 1 calc R
C43 C 0.5766(4) 1.0127(2) 0.6932(3) 0.0216(12) Uani 1 1 d .
H43 H 0.5403 1.0375 0.7237 0.026 Uiso 1 1 calc R
N44 N 0.6827(3) 1.01059(18) 0.7153(3) 0.0194(10) Uani 1 1 d .
C46 C 0.6788(4) 0.9424(2) 0.6034(3) 0.0229(12) Uani 1 1 d .
H46 H 0.7165 0.9180 0.5735 0.027 Uiso 1 1 calc R
C47 C 0.7331(4) 0.9760(2) 0.6700(3) 0.0207(12) Uani 1 1 d .
H47 H 0.8086 0.9745 0.6840 0.025 Uiso 1 1 calc R
Co1 Co 0.26887(5) 0.93694(3) 0.30994(4) 0.0166(2) Uani 1 1 d .
N111 N 0.1686(3) 0.95185(17) 0.3864(3) 0.0162(10) Uani 1 1 d .
C111 C 0.1686(4) 0.9973(2) 0.4385(3) 0.0184(12) Uani 1 1 d .
N112 N 0.1793(3) 0.87544(18) 0.2573(3) 0.0169(10) Uani 1 1 d .
C112 C 0.0881(4) 0.9921(2) 0.4886(3) 0.0205(12) Uani 1 1 d .
H112 H 0.0707 1.0185 0.5278 0.025 Uiso 1 1 calc R
N113 N 0.3691(3) 0.92147(18) 0.2348(3) 0.0173(10) Uani 1 1 d .
C113 C 0.0417(4) 0.9426(2) 0.4696(3) 0.0235(13) Uani 1 1 d .
H113 H -0.0122 0.9270 0.4954 0.028 Uiso 1 1 calc R
N114 N 0.3602(3) 0.99803(18) 0.3619(3) 0.0173(10) Uani 1 1 d .
C114 C 0.0881(4) 0.9172(2) 0.4031(3) 0.0202(12) Uani 1 1 d .
C115 C 0.0520(4) 0.8705(2) 0.3561(3) 0.0185(12) Uani 1 1 d .
C116 C 0.0921(4) 0.8533(2) 0.2840(3) 0.0188(12) Uani 1 1 d .
C117 C 0.0379(4) 0.8150(2) 0.2215(3) 0.0232(13) Uani 1 1 d .
H117 H -0.0224 0.7935 0.2264 0.028 Uiso 1 1 calc R
C118 C 0.0878(4) 0.8150(2) 0.1544(3) 0.0234(13) Uani 1 1 d .
H118 H 0.0669 0.7951 0.1019 0.028 Uiso 1 1 calc R
C119 C 0.1775(4) 0.8504(2) 0.1764(3) 0.0217(13) Uani 1 1 d .
C120 C 0.2585(4) 0.8577(2) 0.1313(3) 0.0195(12) Uani 1 1 d .
C121 C 0.3525(4) 0.8866(2) 0.1633(3) 0.0194(12) Uani 1 1 d .
C122 C 0.4471(4) 0.8826(2) 0.1294(4) 0.0243(13) Uani 1 1 d .
H122 H 0.4558 0.8618 0.0803 0.029 Uiso 1 1 calc R
C123 C 0.5224(4) 0.9139(2) 0.1801(3) 0.0225(13) Uani 1 1 d .
H123 H 0.5944 0.9179 0.1749 0.027 Uiso 1 1 calc R
C124 C 0.4729(4) 0.9401(2) 0.2432(3) 0.0191(12) Uani 1 1 d .
C125 C 0.5187(4) 0.9819(2) 0.2995(3) 0.0185(12) Uani 1 1 d .
C126 C 0.4617(4) 1.0099(2) 0.3522(3) 0.0175(12) Uani 1 1 d .
C127 C 0.4990(4) 1.0597(2) 0.3979(3) 0.0218(12) Uani 1 1 d .
H127 H 0.5668 1.0764 0.4017 0.026 Uiso 1 1 calc R
C128 C 0.4193(4) 1.0783(2) 0.4346(3) 0.0198(12) Uani 1 1 d .
H128 H 0.4200 1.1112 0.4673 0.024 Uiso 1 1 calc R
C129 C 0.3336(4) 1.0395(2) 0.4153(3) 0.0185(12) Uani 1 1 d .
C130 C 0.2417(4) 1.0407(2) 0.4472(3) 0.0197(12) Uani 1 1 d .
C131 C -0.0437(4) 0.8417(2) 0.3737(3) 0.0220(12) Uani 1 1 d .
C132 C -0.1410(4) 0.8695(2) 0.3611(3) 0.0266(13) Uani 1 1 d .
H132 H -0.1444 0.9070 0.3440 0.032 Uiso 1 1 calc R
C133 C -0.2324(5) 0.8431(3) 0.3731(4) 0.0339(15) Uani 1 1 d .
H133 H -0.2976 0.8628 0.3657 0.041 Uiso 1 1 calc R
C134 C -0.2289(5) 0.7883(3) 0.3957(4) 0.0394(17) Uani 1 1 d .
H134 H -0.2917 0.7703 0.4041 0.047 Uiso 1 1 calc R
C135 C -0.1340(5) 0.7593(3) 0.4065(4) 0.0404(17) Uani 1 1 d .
H135 H -0.1319 0.7213 0.4211 0.048 Uiso 1 1 calc R
C136 C -0.0420(5) 0.7862(3) 0.3957(4) 0.0331(15) Uani 1 1 d .
H136 H 0.0231 0.7663 0.4035 0.040 Uiso 1 1 calc R
C137 C 0.2481(4) 0.8316(2) 0.0446(3) 0.0185(12) Uani 1 1 d .
C138 C 0.2310(4) 0.7754(2) 0.0303(4) 0.0275(14) Uani 1 1 d .
H138 H 0.2279 0.7517 0.0776 0.033 Uiso 1 1 calc R
C139 C 0.2182(4) 0.7533(2) -0.0542(4) 0.0304(14) Uani 1 1 d .
H139 H 0.2062 0.7149 -0.0637 0.036 Uiso 1 1 calc R
C140 C 0.2233(5) 0.7875(3) -0.1224(4) 0.0374(16) Uani 1 1 d .
H140 H 0.2145 0.7725 -0.1790 0.045 Uiso 1 1 calc R
C141 C 0.2408(5) 0.8425(3) -0.1105(4) 0.0380(16) Uani 1 1 d .
H141 H 0.2439 0.8658 -0.1583 0.046 Uiso 1 1 calc R
C142 C 0.2542(4) 0.8646(2) -0.0267(3) 0.0277(14) Uani 1 1 d .
H142 H 0.2676 0.9029 -0.0183 0.033 Uiso 1 1 calc R
C143 C 0.6294(4) 1.0008(2) 0.2971(4) 0.0216(13) Uani 1 1 d .
C144 C 0.6525(5) 1.0230(2) 0.2224(4) 0.0298(14) Uani 1 1 d .
H144 H 0.5974 1.0266 0.1723 0.036 Uiso 1 1 calc R
C145 C 0.7560(5) 1.0402(3) 0.2194(4) 0.0388(17) Uani 1 1 d .
H145 H 0.7717 1.0547 0.1675 0.047 Uiso 1 1 calc R
C146 C 0.8347(5) 1.0357(3) 0.2933(5) 0.0448(19) Uani 1 1 d .
H146 H 0.9052 1.0473 0.2925 0.054 Uiso 1 1 calc R
C147 C 0.8118(5) 1.0147(2) 0.3673(5) 0.0391(17) Uani 1 1 d .
H147 H 0.8665 1.0121 0.4178 0.047 Uiso 1 1 calc R
C148 C 0.7088(4) 0.9969(2) 0.3701(4) 0.0313(15) Uani 1 1 d .
H148 H 0.6939 0.9822 0.4222 0.038 Uiso 1 1 calc R
C149 C 0.2199(4) 1.0905(2) 0.4987(3) 0.0212(12) Uani 1 1 d .
C150 C 0.2812(4) 1.1028(2) 0.5782(4) 0.0279(14) Uani 1 1 d .
H150 H 0.3379 1.0789 0.6029 0.033 Uiso 1 1 calc R
C151 C 0.2615(5) 1.1498(3) 0.6234(4) 0.0341(16) Uani 1 1 d .
H151 H 0.3041 1.1575 0.6788 0.041 Uiso 1 1 calc R
C152 C 0.1814(5) 1.1843(3) 0.5878(4) 0.0376(17) Uani 1 1 d .
H152 H 0.1690 1.2166 0.6181 0.045 Uiso 1 1 calc R
C153 C 0.1173(5) 1.1730(3) 0.5075(4) 0.0342(15) Uani 1 1 d .
H153 H 0.0612 1.1972 0.4829 0.041 Uiso 1 1 calc R
C154 C 0.1368(4) 1.1258(2) 0.4642(4) 0.0256(13) Uani 1 1 d .
H154 H 0.0925 1.1173 0.4098 0.031 Uiso 1 1 calc R
Co2 Co 0.25398(5) 0.56210(3) 0.83940(4) 0.0180(2) Uani 1 1 d .
N211 N 0.3594(3) 0.58089(18) 0.7694(3) 0.0209(10) Uani 1 1 d .
C211 C 0.4624(4) 0.5625(2) 0.7795(3) 0.0203(12) Uani 1 1 d .
N212 N 0.1631(3) 0.62472(18) 0.7903(3) 0.0187(10) Uani 1 1 d .
C212 C 0.5173(4) 0.5932(2) 0.7240(4) 0.0281(14) Uani 1 1 d .
H212 H 0.5902 0.5899 0.7209 0.034 Uiso 1 1 calc R
N213 N 0.1503(3) 0.54328(17) 0.9119(3) 0.0175(10) Uani 1 1 d .
C213 C 0.4449(4) 0.6275(2) 0.6772(4) 0.0286(14) Uani 1 1 d .
H213 H 0.4571 0.6523 0.6337 0.034 Uiso 1 1 calc R
N214 N 0.3442(3) 0.49896(17) 0.8876(3) 0.0194(10) Uani 1 1 d .
C214 C 0.3466(4) 0.6199(2) 0.7049(4) 0.0229(13) Uani 1 1 d .
C215 C 0.2547(4) 0.6500(2) 0.6743(3) 0.0225(13) Uani 1 1 d .
C216 C 0.1676(4) 0.6523(2) 0.7143(4) 0.0230(13) Uani 1 1 d .
C217 C 0.0754(4) 0.6872(2) 0.6904(4) 0.0270(14) Uani 1 1 d .
H217 H 0.0585 0.7095 0.6400 0.032 Uiso 1 1 calc R
C218 C 0.0177(4) 0.6825(2) 0.7521(3) 0.0213(13) Uani 1 1 d .
H218 H -0.0467 0.7013 0.7540 0.026 Uiso 1 1 calc R
C219 C 0.0719(4) 0.6435(2) 0.8150(3) 0.0178(12) Uani 1 1 d .
C220 C 0.0300(4) 0.6233(2) 0.8835(3) 0.0208(12) Uani 1 1 d .
C221 C 0.0690(4) 0.5754(2) 0.9277(3) 0.0196(12) Uani 1 1 d .
C222 C 0.0178(4) 0.5484(2) 0.9903(3) 0.0251(13) Uani 1 1 d .
H222 H -0.0382 0.5628 1.0147 0.030 Uiso 1 1 calc R
C223 C 0.0651(4) 0.4987(2) 1.0074(3) 0.0226(13) Uani 1 1 d .
H223 H 0.0465 0.4709 1.0441 0.027 Uiso 1 1 calc R
C224 C 0.1489(4) 0.4958(2) 0.9594(3) 0.0202(12) Uani 1 1 d .
C225 C 0.2196(4) 0.4520(2) 0.9631(3) 0.0229(13) Uani 1 1 d .
C226 C 0.3134(4) 0.4549(2) 0.9323(3) 0.0213(12) Uani 1 1 d .
C227 C 0.3952(4) 0.4137(2) 0.9467(4) 0.0261(13) Uani 1 1 d .
H227 H 0.3924 0.3791 0.9744 0.031 Uiso 1 1 calc R
C228 C 0.4764(4) 0.4332(2) 0.9137(4) 0.0245(13) Uani 1 1 d .
H228 H 0.5426 0.4153 0.9151 0.029 Uiso 1 1 calc R
C229 C 0.4449(4) 0.4863(2) 0.8757(3) 0.0204(12) Uani 1 1 d .
C230 C 0.5044(4) 0.5175(2) 0.8298(3) 0.0210(12) Uani 1 1 d .
C231 C 0.2500(4) 0.6834(2) 0.5926(3) 0.0245(13) Uani 1 1 d .
C232 C 0.2611(5) 0.6558(2) 0.5174(4) 0.0299(14) Uani 1 1 d .
H232 H 0.2693 0.6169 0.5177 0.036 Uiso 1 1 calc R
C233 C 0.2602(5) 0.6860(3) 0.4412(4) 0.0353(15) Uani 1 1 d .
H233 H 0.2684 0.6677 0.3898 0.042 Uiso 1 1 calc R
C234 C 0.2473(5) 0.7419(3) 0.4419(4) 0.0346(15) Uani 1 1 d .
H234 H 0.2467 0.7622 0.3903 0.041 Uiso 1 1 calc R
C235 C 0.2350(5) 0.7696(3) 0.5156(4) 0.0336(15) Uani 1 1 d .
H235 H 0.2256 0.8085 0.5146 0.040 Uiso 1 1 calc R
C236 C 0.2363(5) 0.7403(2) 0.5908(4) 0.0326(15) Uani 1 1 d .
H236 H 0.2279 0.7591 0.6417 0.039 Uiso 1 1 calc R
C237 C -0.0670(4) 0.6511(2) 0.9020(3) 0.0188(12) Uani 1 1 d .
C238 C -0.0638(5) 0.7039(2) 0.9366(4) 0.0312(14) Uani 1 1 d .
H238 H 0.0012 0.7238 0.9465 0.037 Uiso 1 1 calc R
C239 C -0.1537(5) 0.7281(3) 0.9569(4) 0.0348(15) Uani 1 1 d .
H239 H -0.1499 0.7643 0.9800 0.042 Uiso 1 1 calc R
C240 C -0.2479(5) 0.6995(3) 0.9434(4) 0.0386(16) Uani 1 1 d .
H240 H -0.3089 0.7153 0.9591 0.046 Uiso 1 1 calc R
C241 C -0.2538(5) 0.6469(2) 0.9065(4) 0.0346(15) Uani 1 1 d .
H241 H -0.3196 0.6276 0.8945 0.042 Uiso 1 1 calc R
C242 C -0.1633(4) 0.6230(2) 0.8874(3) 0.0256(13) Uani 1 1 d .
H242 H -0.1672 0.5868 0.8639 0.031 Uiso 1 1 calc R
C243 C 0.1939(4) 0.3995(2) 1.0054(4) 0.0236(13) Uani 1 1 d .
C244 C 0.1121(5) 0.3666(2) 0.9613(4) 0.0266(14) Uani 1 1 d .
H244 H 0.0733 0.3778 0.9061 0.032 Uiso 1 1 calc R
C245 C 0.0871(5) 0.3185(2) 0.9964(4) 0.0368(16) Uani 1 1 d .
H245 H 0.0309 0.2964 0.9656 0.044 Uiso 1 1 calc R
C246 C 0.1426(5) 0.3016(3) 1.0767(4) 0.0385(16) Uani 1 1 d .
H246 H 0.1257 0.2677 1.1007 0.046 Uiso 1 1 calc R
C247 C 0.2226(5) 0.3345(3) 1.1215(4) 0.0360(16) Uani 1 1 d .
H247 H 0.2605 0.3231 1.1769 0.043 Uiso 1 1 calc R
C248 C 0.2488(5) 0.3835(3) 1.0873(4) 0.0332(15) Uani 1 1 d .
H248 H 0.3034 0.4062 1.1191 0.040 Uiso 1 1 calc R
C249 C 0.6146(4) 0.4988(2) 0.8279(4) 0.0232(13) Uani 1 1 d .
C250 C 0.6897(4) 0.4932(2) 0.9047(4) 0.0305(14) Uani 1 1 d .
H250 H 0.6715 0.5025 0.9582 0.037 Uiso 1 1 calc R
C251 C 0.7931(5) 0.4739(2) 0.9032(5) 0.0428(18) Uani 1 1 d .
H251 H 0.8437 0.4698 0.9559 0.051 Uiso 1 1 calc R
C252 C 0.8214(5) 0.4608(3) 0.8251(5) 0.0408(17) Uani 1 1 d .
H252 H 0.8913 0.4484 0.8242 0.049 Uiso 1 1 calc R
C253 C 0.7480(5) 0.4660(3) 0.7501(5) 0.0418(18) Uani 1 1 d .
H253 H 0.7670 0.4565 0.6968 0.050 Uiso 1 1 calc R
C254 C 0.6452(5) 0.4849(2) 0.7497(4) 0.0302(14) Uani 1 1 d .
H254 H 0.5955 0.4885 0.6964 0.036 Uiso 1 1 calc R
O1A O 0.5158(4) 0.8681(2) 0.7421(3) 0.0505(17) Uani 0.865(7) 1 d P
O1B O 0.4859(4) 0.6448(2) 0.2369(3) 0.0446(15) Uani 0.875(6) 1 d P
O1C O 0.8367(4) 0.7878(2) 0.7068(3) 0.0365(14) Uani 0.859(6) 1 d P
O1D O 0.9912(5) 0.6806(2) 0.2828(3) 0.0451(16) Uani 0.820(6) 1 d P
C2A C 0.6091(7) 0.8360(3) 0.7408(5) 0.051(2) Uani 0.865(7) 1 d P
H2A1 H 0.6722 0.8521 0.7796 0.061 Uiso 0.865(7) 1 calc PR
H2A2 H 0.6229 0.8338 0.6814 0.061 Uiso 0.865(7) 1 calc PR
C2B C 0.5620(6) 0.6868(3) 0.2257(5) 0.045(2) Uani 0.875(6) 1 d P
H2B1 H 0.5936 0.6784 0.1750 0.054 Uiso 0.875(6) 1 calc PR
H2B2 H 0.6199 0.6893 0.2778 0.054 Uiso 0.875(6) 1 calc PR
C2C C 0.9047(7) 0.8263(3) 0.7605(5) 0.046(2) Uani 0.859(6) 1 d P
H2C1 H 0.9363 0.8094 0.8170 0.056 Uiso 0.859(6) 1 calc PR
H2C2 H 0.8640 0.8594 0.7709 0.056 Uiso 0.859(6) 1 calc PR
C2D C 1.0838(6) 0.6673(3) 0.2484(4) 0.036(2) Uani 0.820(6) 1 d P
H2D1 H 1.1216 0.6351 0.2786 0.043 Uiso 0.820(6) 1 calc PR
H2D2 H 1.1335 0.6989 0.2542 0.043 Uiso 0.820(6) 1 calc PR
C3A C 0.5846(8) 0.7802(3) 0.7721(5) 0.057(3) Uani 0.865(7) 1 d P
H3A1 H 0.6183 0.7510 0.7432 0.068 Uiso 0.865(7) 1 calc PR
H3A2 H 0.6103 0.7770 0.8355 0.068 Uiso 0.865(7) 1 calc PR
C3B C 0.4991(6) 0.7404(3) 0.2117(6) 0.049(2) Uani 0.875(6) 1 d P
H3B1 H 0.5408 0.7711 0.2432 0.059 Uiso 0.875(6) 1 calc PR
H3B2 H 0.4802 0.7497 0.1494 0.059 Uiso 0.875(6) 1 calc PR
C3C C 0.9892(7) 0.8415(4) 0.7135(5) 0.058(3) Uani 0.859(6) 1 d P
H3C1 H 1.0476 0.8141 0.7239 0.070 Uiso 0.859(6) 1 calc PR
H3C2 H 1.0188 0.8783 0.7314 0.070 Uiso 0.859(6) 1 calc PR
C3D C 1.0389(6) 0.6542(3) 0.1528(4) 0.0334(19) Uani 0.820(6) 1 d P
H3D1 H 1.0348 0.6877 0.1166 0.040 Uiso 0.820(6) 1 calc PR
H3D2 H 1.0829 0.6262 0.1308 0.040 Uiso 0.820(6) 1 calc PR
C4A C 0.4699(9) 0.7759(4) 0.7496(9) 0.103(5) Uani 0.865(7) 1 d P
H4A1 H 0.4414 0.7647 0.8008 0.124 Uiso 0.865(7) 1 calc PR
H4A2 H 0.4482 0.7481 0.7035 0.124 Uiso 0.865(7) 1 calc PR
C4B C 0.4008(6) 0.7296(3) 0.2469(4) 0.0367(19) Uani 0.875(6) 1 d P
H4B1 H 0.4139 0.7344 0.3105 0.044 Uiso 0.875(6) 1 calc PR
H4B2 H 0.3407 0.7533 0.2191 0.044 Uiso 0.875(6) 1 calc PR
C4C C 0.9331(6) 0.8415(3) 0.6205(5) 0.040(2) Uani 0.859(6) 1 d P
H4C1 H 0.9822 0.8312 0.5823 0.048 Uiso 0.859(6) 1 calc PR
H4C2 H 0.9020 0.8781 0.6030 0.048 Uiso 0.859(6) 1 calc PR
C4D C 0.9294(5) 0.6321(3) 0.1542(5) 0.0310(19) Uani 0.820(6) 1 d P
H4D1 H 0.9323 0.5923 0.1684 0.037 Uiso 0.820(6) 1 calc PR
H4D2 H 0.8804 0.6377 0.0977 0.037 Uiso 0.820(6) 1 calc PR
C5A C 0.4289(7) 0.8312(3) 0.7189(6) 0.060(3) Uani 0.865(7) 1 d P
H5A1 H 0.4027 0.8310 0.6553 0.071 Uiso 0.865(7) 1 calc PR
H5A2 H 0.3696 0.8421 0.7468 0.071 Uiso 0.865(7) 1 calc PR
C5B C 0.3821(6) 0.6703(3) 0.2212(5) 0.040(2) Uani 0.875(6) 1 d P
H5B1 H 0.3361 0.6524 0.2563 0.049 Uiso 0.875(6) 1 calc PR
H5B2 H 0.3474 0.6674 0.1593 0.049 Uiso 0.875(6) 1 calc PR
C5C C 0.8460(6) 0.7980(3) 0.6178(4) 0.0328(18) Uani 0.859(6) 1 d P
H5C1 H 0.7775 0.8116 0.5834 0.039 Uiso 0.859(6) 1 calc PR
H5C2 H 0.8654 0.7637 0.5910 0.039 Uiso 0.859(6) 1 calc PR
C5D C 0.8942(7) 0.6657(3) 0.2252(5) 0.041(2) Uani 0.820(6) 1 d P
H5D1 H 0.8542 0.6988 0.2006 0.049 Uiso 0.820(6) 1 calc PR
H5D2 H 0.8486 0.6433 0.2555 0.049 Uiso 0.820(6) 1 calc PR
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'
S S 0.1246 0.1234 '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'
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
N31 S31 S32 93.91(18) . .
N32 S32 S31 93.36(17) . .
N32 S32 Co2 109.66(17) . .
S31 S32 Co2 113.03(8) . .
C30 N31 S31 112.2(4) . .
C30 N32 S32 114.2(4) . .
N31 C30 N32 124.8(5) . .
N31 C30 C31 118.8(5) . .
N32 C30 C31 116.4(5) . .
C32 C31 C36 118.5(5) . .
C32 C31 C30 120.4(5) . .
C36 C31 C30 121.1(5) . .
C33 C32 C31 119.0(5) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
N34 C33 C32 124.2(5) . .
N34 C33 H33 117.9 . .
C32 C33 H33 117.9 . .
C35 N34 C33 117.0(5) . .
C35 N34 Co2 123.0(4) . 2_565
C33 N34 Co2 119.9(4) . 2_565
N34 C35 C36 122.5(5) . .
N34 C35 H35 118.7 . .
C36 C35 H35 118.7 . .
C31 C36 C35 118.7(5) . .
C31 C36 H36 120.7 . .
C35 C36 H36 120.7 . .
N41 S41 S42 93.56(16) . .
N41 S41 Co1 110.51(17) . .
S42 S41 Co1 113.90(7) . .
N42 S42 S41 94.48(17) . .
C40 N41 S41 113.6(4) . .
C40 N42 S42 112.2(4) . .
N41 C40 N42 124.3(5) . .
N41 C40 C41 118.3(5) . .
N42 C40 C41 117.4(5) . .
C42 C41 C46 119.1(5) . .
C42 C41 C40 120.2(5) . .
C46 C41 C40 120.6(5) . .
C41 C42 C43 118.5(5) . .
C41 C42 H42 120.7 . .
C43 C42 H42 120.7 . .
N44 C43 C42 123.8(5) . .
N44 C43 H43 118.1 . .
C42 C43 H43 118.1 . .
C43 N44 C47 117.3(5) . .
C43 N44 Co1 121.6(4) . 2_575
C47 N44 Co1 121.0(4) . 2_575
C41 C46 C47 118.4(5) . .
C41 C46 H46 120.8 . .
C47 C46 H46 120.8 . .
N44 C47 C46 122.8(5) . .
N44 C47 H47 118.6 . .
C46 C47 H47 118.6 . .
N113 Co1 N112 89.90(17) . .
N113 Co1 N114 89.28(18) . .
N112 Co1 N114 179.15(18) . .
N113 Co1 N111 179.37(19) . .
N112 Co1 N111 89.98(17) . .
N114 Co1 N111 90.84(17) . .
N113 Co1 N44 90.07(17) . 2_474
N112 Co1 N44 89.04(17) . 2_474
N114 Co1 N44 91.19(17) . 2_474
N111 Co1 N44 90.54(17) . 2_474
N113 Co1 S41 95.77(13) . .
N112 Co1 S41 86.55(13) . .
N114 Co1 S41 93.31(13) . .
N111 Co1 S41 83.60(13) . .
N44 Co1 S41 172.66(13) 2_474 .
C111 N111 C114 106.2(4) . .
C111 N111 Co1 126.4(3) . .
C114 N111 Co1 127.3(4) . .
N111 C111 C130 125.6(5) . .
N111 C111 C112 110.4(4) . .
C130 C111 C112 123.9(5) . .
C116 N112 C119 104.2(4) . .
C116 N112 Co1 127.4(3) . .
C119 N112 Co1 127.7(3) . .
C113 C112 C111 107.0(5) . .
C113 C112 H112 126.5 . .
C111 C112 H112 126.5 . .
C124 N113 C121 105.0(4) . .
C124 N113 Co1 128.2(4) . .
C121 N113 Co1 126.7(3) . .
C112 C113 C114 108.1(5) . .
C112 C113 H113 125.9 . .
C114 C113 H113 125.9 . .
C126 N114 C129 105.7(4) . .
C126 N114 Co1 127.7(3) . .
C129 N114 Co1 126.6(3) . .
C115 C114 N111 124.9(5) . .
C115 C114 C113 126.6(5) . .
N111 C114 C113 108.2(5) . .
C114 C115 C116 122.8(5) . .
C114 C115 C131 118.9(5) . .
C116 C115 C131 117.7(5) . .
N112 C116 C115 125.8(5) . .
N112 C116 C117 110.6(5) . .
C115 C116 C117 123.0(5) . .
C118 C117 C116 107.4(5) . .
C118 C117 H117 126.3 . .
C116 C117 H117 126.3 . .
C117 C118 C119 107.5(5) . .
C117 C118 H118 126.2 . .
C119 C118 H118 126.2 . .
C120 C119 N112 122.3(5) . .
C120 C119 C118 127.4(5) . .
N112 C119 C118 110.1(4) . .
C119 C120 C121 124.1(5) . .
C119 C120 C137 118.8(5) . .
C121 C120 C137 117.0(4) . .
N113 C121 C120 125.1(5) . .
N113 C121 C122 110.2(5) . .
C120 C121 C122 124.6(5) . .
C123 C122 C121 107.3(5) . .
C123 C122 H122 126.3 . .
C121 C122 H122 126.3 . .
C122 C123 C124 107.2(5) . .
C122 C123 H123 126.4 . .
C124 C123 H123 126.4 . .
N113 C124 C125 124.6(5) . .
N113 C124 C123 110.0(5) . .
C125 C124 C123 125.1(5) . .
C126 C125 C124 122.1(5) . .
C126 C125 C143 118.8(5) . .
C124 C125 C143 118.9(5) . .
N114 C126 C125 126.2(5) . .
N114 C126 C127 110.2(4) . .
C125 C126 C127 123.3(5) . .
C128 C127 C126 107.0(5) . .
C128 C127 H127 126.5 . .
C126 C127 H127 126.5 . .
C127 C128 C129 107.7(5) . .
C127 C128 H128 126.1 . .
C129 C128 H128 126.1 . .
C130 C129 N114 124.8(5) . .
C130 C129 C128 125.9(5) . .
N114 C129 C128 109.2(4) . .
C129 C130 C111 123.7(5) . .
C129 C130 C149 118.7(5) . .
C111 C130 C149 117.5(5) . .
C136 C131 C132 118.2(5) . .
C136 C131 C115 122.1(5) . .
C132 C131 C115 119.6(5) . .
C133 C132 C131 121.0(6) . .
C133 C132 H132 119.5 . .
C131 C132 H132 119.5 . .
C134 C133 C132 119.9(6) . .
C134 C133 H133 120.0 . .
C132 C133 H133 120.0 . .
C133 C134 C135 120.3(6) . .
C133 C134 H134 119.9 . .
C135 C134 H134 119.9 . .
C134 C135 C136 119.6(6) . .
C134 C135 H135 120.2 . .
C136 C135 H135 120.2 . .
C135 C136 C131 120.9(6) . .
C135 C136 H136 119.5 . .
C131 C136 H136 119.5 . .
C138 C137 C142 117.7(5) . .
C138 C137 C120 123.1(5) . .
C142 C137 C120 119.2(5) . .
C137 C138 C139 120.5(5) . .
C137 C138 H138 119.8 . .
C139 C138 H138 119.8 . .
C140 C139 C138 119.7(6) . .
C140 C139 H139 120.2 . .
C138 C139 H139 120.2 . .
C141 C140 C139 121.2(5) . .
C141 C140 H140 119.4 . .
C139 C140 H140 119.4 . .
C140 C141 C142 119.3(6) . .
C140 C141 H141 120.4 . .
C142 C141 H141 120.4 . .
C137 C142 C141 121.6(6) . .
C137 C142 H142 119.2 . .
C141 C142 H142 119.2 . .
C148 C143 C144 119.3(5) . .
C148 C143 C125 120.1(5) . .
C144 C143 C125 120.6(5) . .
C143 C144 C145 121.0(6) . .
C143 C144 H144 119.5 . .
C145 C144 H144 119.5 . .
C146 C145 C144 118.8(6) . .
C146 C145 H145 120.6 . .
C144 C145 H145 120.6 . .
C147 C146 C145 120.3(6) . .
C147 C146 H146 119.8 . .
C145 C146 H146 119.8 . .
C146 C147 C148 121.0(6) . .
C146 C147 H147 119.5 . .
C148 C147 H147 119.5 . .
C143 C148 C147 119.6(6) . .
C143 C148 H148 120.2 . .
C147 C148 H148 120.2 . .
C150 C149 C154 118.4(5) . .
C150 C149 C130 122.0(5) . .
C154 C149 C130 119.6(5) . .
C149 C150 C151 121.1(6) . .
C149 C150 H150 119.5 . .
C151 C150 H150 119.5 . .
C152 C151 C150 119.6(6) . .
C152 C151 H151 120.2 . .
C150 C151 H151 120.2 . .
C151 C152 C153 120.8(6) . .
C151 C152 H152 119.6 . .
C153 C152 H152 119.6 . .
C154 C153 C152 118.8(6) . .
C154 C153 H153 120.6 . .
C152 C153 H153 120.6 . .
C153 C154 C149 121.3(6) . .
C153 C154 H154 119.4 . .
C149 C154 H154 119.4 . .
N211 Co2 N212 91.10(18) . .
N211 Co2 N214 88.85(18) . .
N212 Co2 N214 179.42(19) . .
N211 Co2 N213 178.87(18) . .
N212 Co2 N213 89.54(18) . .
N214 Co2 N213 90.52(18) . .
N211 Co2 N34 90.37(17) . 2_464
N212 Co2 N34 88.88(18) . 2_464
N214 Co2 N34 90.54(18) . 2_464
N213 Co2 N34 90.57(18) . 2_464
N211 Co2 S32 96.22(14) . .
N212 Co2 S32 85.52(13) . .
N214 Co2 S32 95.05(13) . .
N213 Co2 S32 82.90(13) . .
N34 Co2 S32 171.42(13) 2_464 .
C211 N211 C214 106.0(4) . .
C211 N211 Co2 128.0(4) . .
C214 N211 Co2 125.7(4) . .
N211 C211 C230 124.9(5) . .
N211 C211 C212 109.9(5) . .
C230 C211 C212 125.0(5) . .
C219 N212 C216 105.8(4) . .
C219 N212 Co2 127.4(3) . .
C216 N212 Co2 125.9(4) . .
C213 C212 C211 106.6(5) . .
C213 C212 H212 126.7 . .
C211 C212 H212 126.7 . .
C221 N213 C224 106.4(4) . .
C221 N213 Co2 127.1(4) . .
C224 N213 Co2 126.5(4) . .
C212 C213 C214 107.7(5) . .
C212 C213 H213 126.1 . .
C214 C213 H213 126.1 . .
C229 N214 C226 105.8(4) . .
C229 N214 Co2 127.8(4) . .
C226 N214 Co2 126.1(4) . .
N211 C214 C215 125.7(5) . .
N211 C214 C213 109.7(5) . .
C215 C214 C213 124.5(5) . .
C214 C215 C216 124.6(5) . .
C214 C215 C231 117.5(5) . .
C216 C215 C231 117.9(5) . .
N212 C216 C215 123.5(5) . .
N212 C216 C217 109.5(5) . .
C215 C216 C217 126.6(5) . .
C218 C217 C216 107.7(5) . .
C218 C217 H217 126.1 . .
C216 C217 H217 126.1 . .
C217 C218 C219 107.2(5) . .
C217 C218 H218 126.4 . .
C219 C218 H218 126.4 . .
N212 C219 C220 125.9(5) . .
N212 C219 C218 109.7(5) . .
C220 C219 C218 123.9(5) . .
C219 C220 C221 121.8(5) . .
C219 C220 C237 117.6(5) . .
C221 C220 C237 120.3(5) . .
N213 C221 C220 126.4(5) . .
N213 C221 C222 109.6(5) . .
C220 C221 C222 123.5(5) . .
C223 C222 C221 107.0(5) . .
C223 C222 H222 126.5 . .
C221 C222 H222 126.5 . .
C222 C223 C224 106.9(5) . .
C222 C223 H223 126.6 . .
C224 C223 H223 126.6 . .
N213 C224 C225 125.5(5) . .
N213 C224 C223 110.0(5) . .
C225 C224 C223 124.5(5) . .
C226 C225 C224 123.5(5) . .
C226 C225 C243 118.8(5) . .
C224 C225 C243 117.7(5) . .
N214 C226 C225 125.2(5) . .
N214 C226 C227 110.1(5) . .
C225 C226 C227 124.6(5) . .
C228 C227 C226 107.1(5) . .
C228 C227 H227 126.5 . .
C226 C227 H227 126.5 . .
C227 C228 C229 107.6(5) . .
C227 C228 H228 126.2 . .
C229 C228 H228 126.2 . .
N214 C229 C230 125.7(5) . .
N214 C229 C228 109.4(4) . .
C230 C229 C228 124.7(5) . .
C229 C230 C211 122.6(5) . .
C229 C230 C249 118.1(5) . .
C211 C230 C249 119.1(5) . .
C236 C231 C232 119.6(5) . .
C236 C231 C215 122.1(5) . .
C232 C231 C215 118.3(5) . .
C231 C232 C233 119.5(5) . .
C231 C232 H232 120.3 . .
C233 C232 H232 120.3 . .
C234 C233 C232 119.4(6) . .
C234 C233 H233 120.3 . .
C232 C233 H233 120.3 . .
C233 C234 C235 121.6(5) . .
C233 C234 H234 119.2 . .
C235 C234 H234 119.2 . .
C236 C235 C234 119.3(6) . .
C236 C235 H235 120.3 . .
C234 C235 H235 120.3 . .
C235 C236 C231 120.6(6) . .
C235 C236 H236 119.7 . .
C231 C236 H236 119.7 . .
C242 C237 C238 118.1(5) . .
C242 C237 C220 119.6(5) . .
C238 C237 C220 122.3(5) . .
C239 C238 C237 121.5(6) . .
C239 C238 H238 119.3 . .
C237 C238 H238 119.3 . .
C240 C239 C238 119.8(6) . .
C240 C239 H239 120.1 . .
C238 C239 H239 120.1 . .
C239 C240 C241 119.8(6) . .
C239 C240 H240 120.1 . .
C241 C240 H240 120.1 . .
C242 C241 C240 119.8(6) . .
C242 C241 H241 120.1 . .
C240 C241 H241 120.1 . .
C241 C242 C237 121.0(5) . .
C241 C242 H242 119.5 . .
C237 C242 H242 119.5 . .
C244 C243 C248 119.5(5) . .
C244 C243 C225 118.4(5) . .
C248 C243 C225 122.0(5) . .
C245 C244 C243 120.5(6) . .
C245 C244 H244 119.8 . .
C243 C244 H244 119.8 . .
C244 C245 C246 120.6(7) . .
C244 C245 H245 119.7 . .
C246 C245 H245 119.7 . .
C247 C246 C245 119.2(6) . .
C247 C246 H246 120.4 . .
C245 C246 H246 120.4 . .
C246 C247 C248 121.1(6) . .
C246 C247 H247 119.5 . .
C248 C247 H247 119.5 . .
C247 C248 C243 119.1(6) . .
C247 C248 H248 120.5 . .
C243 C248 H248 120.5 . .
C250 C249 C254 118.1(5) . .
C250 C249 C230 120.2(5) . .
C254 C249 C230 121.7(5) . .
C249 C250 C251 120.3(6) . .
C249 C250 H250 119.9 . .
C251 C250 H250 119.9 . .
C252 C251 C250 120.5(6) . .
C252 C251 H251 119.8 . .
C250 C251 H251 119.8 . .
C253 C252 C251 119.4(6) . .
C253 C252 H252 120.3 . .
C251 C252 H252 120.3 . .
C252 C253 C254 121.2(7) . .
C252 C253 H253 119.4 . .
C254 C253 H253 119.4 . .
C253 C254 C249 120.5(6) . .
C253 C254 H254 119.7 . .
C249 C254 H254 119.7 . .
C5A O1A C2A 105.5(6) . .
C5B O1B C2B 107.3(5) . .
C2C O1C C5C 107.4(5) . .
C5D O1D C2D 112.4(5) . .
O1A C2A C3A 104.7(7) . .
O1A C2A H2A1 110.8 . .
C3A C2A H2A1 110.8 . .
O1A C2A H2A2 110.8 . .
C3A C2A H2A2 110.8 . .
H2A1 C2A H2A2 108.9 . .
O1B C2B C3B 105.6(6) . .
O1B C2B H2B1 110.6 . .
C3B C2B H2B1 110.6 . .
O1B C2B H2B2 110.6 . .
C3B C2B H2B2 110.6 . .
H2B1 C2B H2B2 108.8 . .
O1C C2C C3C 106.6(6) . .
O1C C2C H2C1 110.4 . .
C3C C2C H2C1 110.4 . .
O1C C2C H2C2 110.4 . .
C3C C2C H2C2 110.4 . .
H2C1 C2C H2C2 108.6 . .
O1D C2D C3D 104.2(6) . .
O1D C2D H2D1 110.9 . .
C3D C2D H2D1 110.9 . .
O1D C2D H2D2 110.9 . .
C3D C2D H2D2 110.9 . .
H2D1 C2D H2D2 108.9 . .
C4A C3A C2A 104.9(7) . .
C4A C3A H3A1 110.8 . .
C2A C3A H3A1 110.8 . .
C4A C3A H3A2 110.8 . .
C2A C3A H3A2 110.8 . .
H3A1 C3A H3A2 108.8 . .
C4B C3B C2B 105.0(6) . .
C4B C3B H3B1 110.8 . .
C2B C3B H3B1 110.8 . .
C4B C3B H3B2 110.8 . .
C2B C3B H3B2 110.8 . .
H3B1 C3B H3B2 108.8 . .
C2C C3C C4C 103.7(7) . .
C2C C3C H3C1 111.0 . .
C4C C3C H3C1 111.0 . .
C2C C3C H3C2 111.0 . .
C4C C3C H3C2 111.0 . .
H3C1 C3C H3C2 109.0 . .
C4D C3D C2D 102.8(6) . .
C4D C3D H3D1 111.2 . .
C2D C3D H3D1 111.2 . .
C4D C3D H3D2 111.2 . .
C2D C3D H3D2 111.2 . .
H3D1 C3D H3D2 109.1 . .
C3A C4A C5A 106.8(8) . .
C3A C4A H4A1 110.4 . .
C5A C4A H4A1 110.4 . .
C3A C4A H4A2 110.4 . .
C5A C4A H4A2 110.4 . .
H4A1 C4A H4A2 108.6 . .
C5B C4B C3B 99.6(6) . .
C5B C4B H4B1 111.9 . .
C3B C4B H4B1 111.9 . .
C5B C4B H4B2 111.9 . .
C3B C4B H4B2 111.8 . .
H4B1 C4B H4B2 109.6 . .
C3C C4C C5C 103.2(6) . .
C3C C4C H4C1 111.1 . .
C5C C4C H4C1 111.1 . .
C3C C4C H4C2 111.1 . .
C5C C4C H4C2 111.1 . .
H4C1 C4C H4C2 109.1 . .
C3D C4D C5D 103.8(6) . .
C3D C4D H4D1 111.0 . .
C5D C4D H4D1 111.0 . .
C3D C4D H4D2 111.0 . .
C5D C4D H4D2 111.0 . .
H4D1 C4D H4D2 109.0 . .
O1A C5A C4A 106.2(7) . .
O1A C5A H5A1 110.5 . .
C4A C5A H5A1 110.5 . .
O1A C5A H5A2 110.5 . .
C4A C5A H5A2 110.5 . .
H5A1 C5A H5A2 108.7 . .
O1B C5B C4B 106.0(6) . .
O1B C5B H5B1 110.5 . .
C4B C5B H5B1 110.5 . .
O1B C5B H5B2 110.5 . .
C4B C5B H5B2 110.5 . .
H5B1 C5B H5B2 108.7 . .
O1C C5C C4C 107.1(5) . .
O1C C5C H5C1 110.3 . .
C4C C5C H5C1 110.3 . .
O1C C5C H5C2 110.3 . .
C4C C5C H5C2 110.3 . .
H5C1 C5C H5C2 108.5 . .
O1D C5D C4D 104.6(6) . .
O1D C5D H5D1 110.8 . .
C4D C5D H5D1 110.8 . .
O1D C5D H5D2 110.8 . .
C4D C5D H5D2 110.8 . .
H5D1 C5D H5D2 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S31 N31 1.668(5) .
S31 S32 2.122(2) .
S32 N32 1.616(4) .
S32 Co2 2.2590(16) .
N31 C30 1.307(7) .
N32 C30 1.345(6) .
C30 C31 1.474(7) .
C31 C32 1.380(7) .
C31 C36 1.393(7) .
C32 C33 1.365(7) .
C32 H32 0.9500 .
C33 N34 1.349(6) .
C33 H33 0.9500 .
N34 C35 1.338(7) .
N34 Co2 2.089(4) 2_565
C35 C36 1.403(7) .
C35 H35 0.9500 .
C36 H36 0.9500 .
S41 N41 1.633(4) .
S41 S42 2.119(2) .
S41 Co1 2.2512(15) .
S42 N42 1.648(4) .
N41 C40 1.338(6) .
N42 C40 1.346(7) .
C40 C41 1.481(7) .
C41 C42 1.382(7) .
C41 C46 1.390(7) .
C42 C43 1.386(7) .
C42 H42 0.9500 .
C43 N44 1.336(6) .
C43 H43 0.9500 .
N44 C47 1.351(6) .
N44 Co1 2.097(4) 2_575
C46 C47 1.398(7) .
C46 H46 0.9500 .
C47 H47 0.9500 .
Co1 N113 1.956(4) .
Co1 N112 1.962(4) .
Co1 N114 1.963(4) .
Co1 N111 1.971(4) .
Co1 N44 2.097(4) 2_474
N111 C111 1.375(6) .
N111 C114 1.397(6) .
C111 C130 1.399(7) .
C111 C112 1.429(7) .
N112 C116 1.383(6) .
N112 C119 1.411(6) .
C112 C113 1.348(7) .
C112 H112 0.9500 .
N113 C124 1.388(6) .
N113 C121 1.393(6) .
C113 C114 1.446(7) .
C113 H113 0.9500 .
N114 C126 1.373(6) .
N114 C129 1.400(6) .
C114 C115 1.382(7) .
C115 C116 1.405(7) .
C115 C131 1.490(7) .
C116 C117 1.429(7) .
C117 C118 1.347(7) .
C117 H117 0.9500 .
C118 C119 1.420(7) .
C118 H118 0.9500 .
C119 C120 1.387(7) .
C120 C121 1.397(7) .
C120 C137 1.488(7) .
C121 C122 1.428(7) .
C122 C123 1.355(7) .
C122 H122 0.9500 .
C123 C124 1.434(7) .
C123 H123 0.9500 .
C124 C125 1.397(7) .
C125 C126 1.393(7) .
C125 C143 1.499(7) .
C126 C127 1.439(7) .
C127 C128 1.352(7) .
C127 H127 0.9500 .
C128 C129 1.434(7) .
C128 H128 0.9500 .
C129 C130 1.375(7) .
C130 C149 1.514(7) .
C131 C136 1.391(8) .
C131 C132 1.397(7) .
C132 C133 1.383(8) .
C132 H132 0.9500 .
C133 C134 1.376(8) .
C133 H133 0.9500 .
C134 C135 1.386(9) .
C134 H134 0.9500 .
C135 C136 1.389(8) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C137 C138 1.394(7) .
C137 C142 1.396(7) .
C138 C139 1.416(8) .
C138 H138 0.9500 .
C139 C140 1.372(8) .
C139 H139 0.9500 .
C140 C141 1.362(8) .
C140 H140 0.9500 .
C141 C142 1.405(7) .
C141 H141 0.9500 .
C142 H142 0.9500 .
C143 C148 1.376(8) .
C143 C144 1.384(7) .
C144 C145 1.403(7) .
C144 H144 0.9500 .
C145 C146 1.382(9) .
C145 H145 0.9500 .
C146 C147 1.360(9) .
C146 H146 0.9500 .
C147 C148 1.400(8) .
C147 H147 0.9500 .
C148 H148 0.9500 .
C149 C150 1.370(7) .
C149 C154 1.389(7) .
C150 C151 1.396(8) .
C150 H150 0.9500 .
C151 C152 1.355(8) .
C151 H151 0.9500 .
C152 C153 1.389(9) .
C152 H152 0.9500 .
C153 C154 1.384(8) .
C153 H153 0.9500 .
C154 H154 0.9500 .
Co2 N211 1.968(4) .
Co2 N212 1.975(4) .
Co2 N214 1.977(4) .
Co2 N213 1.978(4) .
Co2 N34 2.089(4) 2_464
N211 C211 1.374(6) .
N211 C214 1.375(7) .
C211 C230 1.392(7) .
C211 C212 1.439(7) .
N212 C219 1.385(6) .
N212 C216 1.385(6) .
C212 C213 1.349(7) .
C212 H212 0.9500 .
N213 C221 1.367(7) .
N213 C224 1.377(6) .
C213 C214 1.429(7) .
C213 H213 0.9500 .
N214 C229 1.377(6) .
N214 C226 1.384(6) .
C214 C215 1.387(7) .
C215 C216 1.394(7) .
C215 C231 1.514(7) .
C216 C217 1.441(8) .
C217 C218 1.344(7) .
C217 H217 0.9500 .
C218 C219 1.443(7) .
C218 H218 0.9500 .
C219 C220 1.391(7) .
C220 C221 1.395(7) .
C220 C237 1.497(7) .
C221 C222 1.451(7) .
C222 C223 1.353(7) .
C222 H222 0.9500 .
C223 C224 1.439(7) .
C223 H223 0.9500 .
C224 C225 1.392(7) .
C225 C226 1.389(7) .
C225 C243 1.509(7) .
C226 C227 1.434(7) .
C227 C228 1.344(7) .
C227 H227 0.9500 .
C228 C229 1.445(7) .
C228 H228 0.9500 .
C229 C230 1.382(7) .
C230 C249 1.491(7) .
C231 C236 1.392(8) .
C231 C232 1.396(7) .
C232 C233 1.405(8) .
C232 H232 0.9500 .
C233 C234 1.369(8) .
C233 H233 0.9500 .
C234 C235 1.381(8) .
C234 H234 0.9500 .
C235 C236 1.380(7) .
C235 H235 0.9500 .
C236 H236 0.9500 .
C237 C242 1.389(7) .
C237 C238 1.390(7) .
C238 C239 1.388(8) .
C238 H238 0.9500 .
C239 C240 1.373(8) .
C239 H239 0.9500 .
C240 C241 1.398(8) .
C240 H240 0.9500 .
C241 C242 1.386(7) .
C241 H241 0.9500 .
C242 H242 0.9500 .
C243 C244 1.386(8) .
C243 C248 1.393(8) .
C244 C245 1.359(8) .
C244 H244 0.9500 .
C245 C246 1.383(9) .
C245 H245 0.9500 .
C246 C247 1.376(9) .
C246 H246 0.9500 .
C247 C248 1.378(8) .
C247 H247 0.9500 .
C248 H248 0.9500 .
C249 C250 1.391(8) .
C249 C254 1.411(8) .
C250 C251 1.412(8) .
C250 H250 0.9500 .
C251 C252 1.391(9) .
C251 H251 0.9500 .
C252 C253 1.359(9) .
C252 H252 0.9500 .
C253 C254 1.396(8) .
C253 H253 0.9500 .
C254 H254 0.9500 .
O1A C5A 1.420(9) .
O1A C2A 1.432(9) .
O1B C5B 1.444(8) .
O1B C2B 1.447(8) .
O1C C2C 1.432(8) .
O1C C5C 1.455(7) .
O1D C5D 1.430(9) .
O1D C2D 1.441(9) .
C2A C3A 1.497(11) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C2B C3B 1.523(10) .
C2B H2B1 0.9900 .
C2B H2B2 0.9900 .
C2C C3C 1.480(11) .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
C2D C3D 1.534(9) .
C2D H2D1 0.9900 .
C2D H2D2 0.9900 .
C3A C4A 1.445(12) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C3B C4B 1.502(9) .
C3B H3B1 0.9900 .
C3B H3B2 0.9900 .
C3C C4C 1.496(10) .
C3C H3C1 0.9900 .
C3C H3C2 0.9900 .
C3D C4D 1.509(9) .
C3D H3D1 0.9900 .
C3D H3D2 0.9900 .
C4A C5A 1.487(11) .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C4B C5B 1.500(9) .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C4C C5C 1.532(9) .
C4C H4C1 0.9900 .
C4C H4C2 0.9900 .
C4D C5D 1.527(9) .
C4D H4D1 0.9900 .
C4D H4D2 0.9900 .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C5C H5C1 0.9900 .
C5C H5C2 0.9900 .
C5D H5D1 0.9900 .
C5D H5D2 0.9900 .
