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#$Date: 2025-02-04 15:56:51 +0200 (Tue, 04 Feb 2025) $
#$Revision: 297586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573845.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_1573845
loop_
_publ_author_name
'Costa, António G.'
'Lopes, Gonçalo'
'Rodrigues, João F. G.'
'Santos, Isabel C.'
'Simão, Dulce'
'Lopes, Elsa B.'
'Pereira, Laura C. J.'
'Le Breton, Nolwenn'
'Choua, Sylvie'
'Baudron, Stéphane A.'
'Almeida, Manuel'
'Rabaça, Sandra'
_publ_section_title
;
 Cobalt and Iron Cyano Benzene Bis(Dithiolene) Complexes
;
_journal_issue                   5
_journal_name_full               Crystals
_journal_page_first              469
_journal_paper_doi               10.3390/cryst14050469
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C62 H46 Co N2 P2 S4'
_chemical_formula_weight         1068.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.930(2)
_cell_angle_beta                 78.425(2)
_cell_angle_gamma                87.578(2)
_cell_formula_units_Z            6
_cell_length_a                   14.0437(7)
_cell_length_b                   22.4513(13)
_cell_length_c                   26.2961(15)
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.37
_cell_volume                     8114.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2535
_diffrn_reflns_av_unetI/netI     0.3548
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            64280
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.910
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       needle
_exptl_crystal_F_000             3318
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1897
_refine_ls_number_reflns         29898
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.3416
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1850
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7502
_reflns_number_total             29898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            TPP2Co3-cbdt2-2.cif
_cod_data_source_block           Co2(3-cbdt)2
_cod_database_code               1573845
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 1.0000 0.0000 0.0536(5) Uani 1 2 d S . P . .
Co2 Co 0.5000 0.5000 0.0000 0.0683(6) Uani 1 2 d S . P . .
Co3 Co 0.37134(9) 0.97798(6) 0.36113(5) 0.0647(4) Uani 1 1 d . . . . .
Co4 Co 0.17072(9) 0.54160(6) 0.64261(5) 0.0694(4) Uani 1 1 d . . . . .
P1 P 0.17774(18) 0.66337(11) -0.06589(9) 0.0599(7) Uani 1 1 d . . . . .
P2 P 0.63218(17) 0.83014(10) 0.06265(9) 0.0519(7) Uani 1 1 d . . . . .
P3 P 0.33913(18) 0.61025(11) 0.27472(9) 0.0603(7) Uani 1 1 d . . . . .
P4 P 0.64851(19) 0.67386(11) 0.58040(11) 0.0681(8) Uani 1 1 d . . . . .
P5 P 0.14785(16) 0.14125(10) 0.65822(9) 0.0498(7) Uani 1 1 d . . . . .
P6 P 0.04879(18) 0.88385(11) 0.71096(10) 0.0665(8) Uani 1 1 d . . . . .
S1 S 0.06510(19) 0.93614(11) 0.04741(8) 0.0681(8) Uani 1 1 d . . . . .
S2 S 0.13614(19) 1.00103(11) -0.05730(10) 0.0777(9) Uani 1 1 d . . . . .
S3 S 0.6024(2) 0.56151(11) -0.04287(10) 0.0794(9) Uani 1 1 d . . . . .
S4 S 0.5760(2) 0.50039(11) 0.06499(10) 0.0833(9) Uani 1 1 d . . . . .
S5 S 0.46504(19) 0.91135(11) 0.31484(9) 0.0711(8) Uani 1 1 d . . . . .
S6 S 0.35083(19) 0.91906(13) 0.42917(9) 0.0787(8) Uani 1 1 d . . . . .
S7 S 0.40498(18) 1.03945(11) 0.29595(9) 0.0700(8) Uani 1 1 d . . . . .
S8 S 0.25962(19) 1.04046(12) 0.40161(10) 0.0862(9) Uani 1 1 d . . . . .
S9 S 0.2028(2) 0.61518(12) 0.58850(11) 0.0929(10) Uani 1 1 d . . . . .
S10 S 0.2420(2) 0.58500(14) 0.69807(13) 0.1105(11) Uani 1 1 d . . . . .
S11 S 0.1090(2) 0.49798(11) 0.58431(10) 0.0772(8) Uani 1 1 d . . . . .
S12 S 0.12326(18) 0.47163(11) 0.69923(9) 0.0711(8) Uani 1 1 d . . . . .
N1 N 0.1773(8) 0.8214(5) 0.1150(4) 0.154(6) Uani 1 1 d . . . . .
N2 N 0.7794(10) 0.6682(5) -0.1076(5) 0.146(5) Uani 1 1 d . . . . .
N3 N 0.6086(10) 0.7857(6) 0.2441(4) 0.149(6) Uani 1 1 d . . . . .
N4 N 0.4483(7) 1.1510(4) 0.1925(4) 0.116(3) Uani 1 1 d . . . . .
N5 N 0.2227(8) 0.7495(5) 0.5149(4) 0.146(4) Uani 1 1 d . U . . .
N6 N 0.0269(8) 0.3458(5) 0.7868(3) 0.116(4) Uani 1 1 d . . . . .
C1 C 0.1814(6) 0.9199(4) 0.0133(4) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.2145(7) 0.9481(4) -0.0343(4) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.3046(7) 0.9329(5) -0.0639(4) 0.093(4) Uani 1 1 d . . . . .
H3 H 0.3253 0.9517 -0.0958 0.111 Uiso 1 1 calc R U . . .
C4 C 0.3651(7) 0.8896(5) -0.0462(5) 0.102(4) Uani 1 1 d . . . . .
H4 H 0.4264 0.8804 -0.0660 0.123 Uiso 1 1 calc R U . . .
C5 C 0.3341(8) 0.8607(5) 0.0000(4) 0.098(4) Uani 1 1 d . . . . .
H5 H 0.3732 0.8312 0.0119 0.118 Uiso 1 1 calc R U . . .
C6 C 0.2439(7) 0.8764(4) 0.0285(4) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.2065(8) 0.8445(5) 0.0764(5) 0.092(4) Uani 1 1 d . . . . .
C8 C 0.6834(8) 0.5747(5) -0.0026(5) 0.072(3) Uani 1 1 d . . . . .
C9 C 0.6743(8) 0.5474(4) 0.0438(5) 0.072(3) Uani 1 1 d . . . . .
C10 C 0.7390(11) 0.5568(6) 0.0774(5) 0.098(4) Uani 1 1 d . . . . .
H10 H 0.7310 0.5371 0.1094 0.118 Uiso 1 1 calc R U . . .
C11 C 0.8134(12) 0.5948(7) 0.0630(6) 0.115(5) Uani 1 1 d . . . . .
H11 H 0.8573 0.6010 0.0844 0.138 Uiso 1 1 calc R U . . .
C12 C 0.8213(9) 0.6239(6) 0.0156(8) 0.110(5) Uani 1 1 d . . . . .
H12 H 0.8704 0.6509 0.0058 0.132 Uiso 1 1 calc R U . . .
C13 C 0.7600(10) 0.6145(6) -0.0170(5) 0.083(4) Uani 1 1 d . . . . .
C14 C 0.7694(9) 0.6448(6) -0.0685(7) 0.109(5) Uani 1 1 d . . . . .
C15 C 0.4643(6) 0.8493(4) 0.3564(4) 0.055(2) Uani 1 1 d . . . . .
C16 C 0.4115(7) 0.8527(4) 0.4072(4) 0.067(3) Uani 1 1 d . . . . .
C17 C 0.4087(8) 0.8009(6) 0.4393(4) 0.090(4) Uani 1 1 d . . . . .
H17 H 0.3736 0.8018 0.4733 0.109 Uiso 1 1 calc R U . . .
C18 C 0.4578(9) 0.7497(5) 0.4200(5) 0.099(4) Uani 1 1 d . . . . .
H18 H 0.4550 0.7166 0.4419 0.119 Uiso 1 1 calc R U . . .
C19 C 0.5107(8) 0.7441(5) 0.3708(5) 0.088(4) Uani 1 1 d . . . . .
H19 H 0.5436 0.7086 0.3590 0.105 Uiso 1 1 calc R U . . .
C20 C 0.5129(7) 0.7951(5) 0.3387(4) 0.069(3) Uani 1 1 d . . . . .
C21 C 0.5692(10) 0.7921(5) 0.2841(6) 0.091(4) Uani 1 1 d . . . . .
C22 C 0.3257(5) 1.1014(2) 0.3118(3) 0.073(3) Uani 1 1 d G U . . .
C23 C 0.2596(5) 1.1012(3) 0.3589(2) 0.081(3) Uani 1 1 d G U . . .
C24 C 0.1944(5) 1.1494(3) 0.3720(2) 0.101(4) Uani 1 1 d G U . . .
H24 H 0.1501 1.1493 0.4035 0.121 Uiso 1 1 calc R U . . .
C25 C 0.1952(5) 1.1977(3) 0.3381(3) 0.099(4) Uani 1 1 d G U . . .
H25 H 0.1516 1.2299 0.3469 0.119 Uiso 1 1 calc R U . . .
C26 C 0.2613(5) 1.1978(3) 0.2911(2) 0.103(4) Uani 1 1 d G U . . .
H26 H 0.2619 1.2302 0.2684 0.124 Uiso 1 1 calc R U . . .
C27 C 0.3266(5) 1.1497(3) 0.2779(2) 0.079(3) Uani 1 1 d G U . . .
C28 C 0.3907(8) 1.1514(5) 0.2315(4) 0.091(4) Uani 1 1 d . U . . .
C29 C 0.2564(4) 0.6670(3) 0.6226(3) 0.074(3) Uani 1 1 d G U . . .
C30 C 0.2731(5) 0.6543(3) 0.6721(3) 0.099(3) Uani 1 1 d G U . . .
C31 C 0.3138(5) 0.6965(4) 0.6984(2) 0.131(4) Uani 1 1 d G U . . .
H31 H 0.3250 0.6880 0.7315 0.158 Uiso 1 1 calc R U . . .
C32 C 0.3380(4) 0.7514(3) 0.6752(3) 0.118(4) Uani 1 1 d G U . . .
H32 H 0.3653 0.7796 0.6927 0.141 Uiso 1 1 calc R U . . .
C33 C 0.3214(5) 0.7641(2) 0.6257(3) 0.097(3) Uani 1 1 d G U . . .
H33 H 0.3375 0.8008 0.6101 0.116 Uiso 1 1 calc R U . . .
C34 C 0.2806(5) 0.7219(3) 0.5994(2) 0.098(3) Uani 1 1 d DG U . . .
C35 C 0.2582(8) 0.7396(5) 0.5542(4) 0.106(4) Uani 1 1 d D U . . .
C36 C 0.0639(6) 0.4230(4) 0.6667(4) 0.048(2) Uani 1 1 d . . . . .
C37 C 0.0561(6) 0.4346(4) 0.6152(4) 0.057(3) Uani 1 1 d . . . . .
C38 C 0.0100(8) 0.3959(5) 0.5889(4) 0.081(3) Uani 1 1 d . . . . .
H38 H 0.0042 0.4047 0.5550 0.097 Uiso 1 1 calc R U . . .
C39 C -0.0276(7) 0.3443(5) 0.6126(4) 0.080(3) Uani 1 1 d . . . . .
H39 H -0.0563 0.3176 0.5941 0.096 Uiso 1 1 calc R U . . .
C40 C -0.0227(7) 0.3320(4) 0.6637(5) 0.071(3) Uani 1 1 d . . . . .
H40 H -0.0495 0.2978 0.6801 0.085 Uiso 1 1 calc R U . . .
C41 C 0.0229(7) 0.3718(5) 0.6906(4) 0.062(3) Uani 1 1 d . . . . .
C42 C 0.0261(7) 0.3570(4) 0.7447(4) 0.072(3) Uani 1 1 d . . . . .
C1A C 0.1308(8) 0.6019(4) -0.0949(4) 0.060(3) Uani 1 1 d . . . . .
C2A C 0.0571(8) 0.5696(5) -0.0674(4) 0.084(3) Uani 1 1 d . . . . .
H2A H 0.0344 0.5776 -0.0324 0.101 Uiso 1 1 calc R U . . .
C3A C 0.0156(9) 0.5252(5) -0.0905(6) 0.101(4) Uani 1 1 d . . . . .
H3A H -0.0351 0.5038 -0.0714 0.121 Uiso 1 1 calc R U . . .
C4A C 0.0496(11) 0.5137(6) -0.1407(7) 0.117(5) Uani 1 1 d . . . . .
H4A H 0.0210 0.4850 -0.1571 0.140 Uiso 1 1 calc R U . . .
C5A C 0.1251(12) 0.5434(6) -0.1677(5) 0.114(5) Uani 1 1 d . . . . .
H5A H 0.1511 0.5320 -0.2016 0.137 Uiso 1 1 calc R U . . .
C6A C 0.1656(9) 0.5901(5) -0.1472(4) 0.098(4) Uani 1 1 d . . . . .
H6A H 0.2137 0.6125 -0.1674 0.117 Uiso 1 1 calc R U . . .
C7A C 0.1021(6) 0.7288(4) -0.0710(3) 0.053(2) Uani 1 1 d . . . . .
C8A C 0.0110(7) 0.7236(5) -0.0811(4) 0.072(3) Uani 1 1 d . . . . .
H8A H -0.0119 0.6859 -0.0846 0.086 Uiso 1 1 calc R U . . .
C9A C -0.0485(8) 0.7743(5) -0.0863(4) 0.082(3) Uani 1 1 d . . . . .
H9A H -0.1100 0.7705 -0.0937 0.098 Uiso 1 1 calc R U . . .
C10A C -0.0153(8) 0.8284(6) -0.0802(4) 0.084(4) Uani 1 1 d . . . . .
H10A H -0.0543 0.8621 -0.0837 0.101 Uiso 1 1 calc R U . . .
C11A C 0.0720(9) 0.8348(4) -0.0694(4) 0.082(3) Uani 1 1 d . . . . .
H11A H 0.0919 0.8729 -0.0645 0.099 Uiso 1 1 calc R U . . .
C12A C 0.1346(7) 0.7856(4) -0.0651(4) 0.081(3) Uani 1 1 d . . . . .
H12A H 0.1964 0.7906 -0.0586 0.097 Uiso 1 1 calc R U . . .
C13A C 0.2987(7) 0.6809(4) -0.0965(4) 0.067(3) Uani 1 1 d . . . . .
C14A C 0.3137(8) 0.7131(5) -0.1435(5) 0.109(4) Uani 1 1 d . . . . .
H14A H 0.2614 0.7234 -0.1590 0.131 Uiso 1 1 calc R U . . .
C15A C 0.4058(11) 0.7296(6) -0.1665(6) 0.149(7) Uani 1 1 d . . . . .
H15A H 0.4149 0.7530 -0.1964 0.178 Uiso 1 1 calc R U . . .
C16A C 0.4806(11) 0.7125(6) -0.1466(6) 0.126(6) Uani 1 1 d . . . . .
H16A H 0.5426 0.7223 -0.1637 0.151 Uiso 1 1 calc R U . . .
C17A C 0.4702(9) 0.6807(6) -0.1014(6) 0.131(5) Uani 1 1 d . . . . .
H17A H 0.5245 0.6691 -0.0878 0.158 Uiso 1 1 calc R U . . .
C18A C 0.3778(9) 0.6658(5) -0.0756(5) 0.101(4) Uani 1 1 d . . . . .
H18A H 0.3700 0.6454 -0.0440 0.121 Uiso 1 1 calc R U . . .
C19A C 0.1747(6) 0.6437(4) 0.0002(3) 0.054(3) Uani 1 1 d . . . . .
C20A C 0.1371(7) 0.6816(4) 0.0403(4) 0.084(3) Uani 1 1 d . . . . .
H20A H 0.1147 0.7198 0.0332 0.101 Uiso 1 1 calc R U . . .
C21A C 0.1325(8) 0.6634(5) 0.0911(4) 0.116(5) Uani 1 1 d . . . . .
H21A H 0.1048 0.6891 0.1179 0.139 Uiso 1 1 calc R U . . .
C22A C 0.1677(7) 0.6082(5) 0.1029(4) 0.082(4) Uani 1 1 d . . . . .
H22A H 0.1635 0.5963 0.1373 0.098 Uiso 1 1 calc R U . . .
C23A C 0.2080(7) 0.5719(4) 0.0646(4) 0.069(3) Uani 1 1 d . . . . .
H23A H 0.2336 0.5348 0.0725 0.083 Uiso 1 1 calc R U . . .
C24A C 0.2126(7) 0.5879(4) 0.0137(4) 0.077(3) Uani 1 1 d . . . . .
H24A H 0.2412 0.5616 -0.0124 0.092 Uiso 1 1 calc R U . . .
C1B C 0.6641(6) 0.8509(4) -0.0040(3) 0.051(2) Uani 1 1 d . . . . .
C2B C 0.6430(7) 0.8167(4) -0.0435(4) 0.071(3) Uani 1 1 d . . . . .
H2B H 0.6086 0.7821 -0.0357 0.085 Uiso 1 1 calc R U . . .
C3B C 0.6736(9) 0.8345(6) -0.0941(4) 0.104(4) Uani 1 1 d . . . . .
H3B H 0.6596 0.8117 -0.1206 0.125 Uiso 1 1 calc R U . . .
C4B C 0.7246(9) 0.8853(6) -0.1061(4) 0.089(4) Uani 1 1 d . . . . .
H5B H 0.7449 0.8967 -0.1407 0.106 Uiso 1 1 calc R U . . .
C5B C 0.7453(8) 0.9187(5) -0.0679(5) 0.083(3) Uani 1 1 d . . . . .
H4X H 0.7800 0.9531 -0.0762 0.100 Uiso 1 1 calc R U . . .
C6B C 0.7155(7) 0.9022(4) -0.0172(4) 0.066(3) Uani 1 1 d . . . . .
H6B H 0.7299 0.9256 0.0088 0.080 Uiso 1 1 calc R U . . .
C7B C 0.5781(6) 0.8935(3) 0.0975(3) 0.051(2) Uani 1 1 d . . . . .
C8B C 0.5195(7) 0.9322(4) 0.0754(3) 0.073(3) Uani 1 1 d . . . . .
H8B H 0.5131 0.9260 0.0414 0.088 Uiso 1 1 calc R U . . .
C9B C 0.4698(8) 0.9802(5) 0.1021(5) 0.098(4) Uani 1 1 d . . . . .
H9B H 0.4299 1.0055 0.0864 0.117 Uiso 1 1 calc R U . . .
C10B C 0.4799(8) 0.9898(5) 0.1513(5) 0.091(4) Uani 1 1 d . . . . .
H10B H 0.4477 1.0225 0.1693 0.109 Uiso 1 1 calc R U . . .
C11B C 0.5367(8) 0.9522(5) 0.1747(4) 0.088(4) Uani 1 1 d . . . . .
H11B H 0.5423 0.9588 0.2087 0.106 Uiso 1 1 calc R U . . .
C12B C 0.5868(7) 0.9036(4) 0.1475(4) 0.074(3) Uani 1 1 d . . . . .
H12B H 0.6262 0.8781 0.1635 0.089 Uiso 1 1 calc R U . . .
C13B C 0.7386(6) 0.8016(4) 0.0834(3) 0.048(2) Uani 1 1 d . . . . .
C14B C 0.8311(7) 0.8151(4) 0.0579(4) 0.073(3) Uani 1 1 d . . . . .
H14B H 0.8400 0.8410 0.0294 0.088 Uiso 1 1 calc R U . . .
C15B C 0.9106(7) 0.7894(5) 0.0753(4) 0.088(4) Uani 1 1 d . . . . .
H15B H 0.9733 0.7967 0.0574 0.105 Uiso 1 1 calc R U . . .
C16B C 0.8974(8) 0.7539(5) 0.1182(4) 0.081(3) Uani 1 1 d . . . . .
H16B H 0.9514 0.7383 0.1301 0.097 Uiso 1 1 calc R U . . .
C17B C 0.8067(8) 0.7406(4) 0.1443(4) 0.078(3) Uani 1 1 d . . . . .
H17B H 0.7990 0.7152 0.1731 0.093 Uiso 1 1 calc R U . . .
C18B C 0.7275(7) 0.7648(4) 0.1278(4) 0.065(3) Uani 1 1 d . . . . .
H18B H 0.6654 0.7569 0.1461 0.078 Uiso 1 1 calc R U . . .
C19B C 0.5466(6) 0.7728(4) 0.0737(3) 0.050(2) Uani 1 1 d . . . . .
C20B C 0.5735(7) 0.7153(4) 0.0553(4) 0.073(3) Uani 1 1 d . . . . .
H20B H 0.6365 0.7074 0.0369 0.087 Uiso 1 1 calc R U . . .
C21B C 0.5102(7) 0.6711(4) 0.0637(4) 0.076(3) Uani 1 1 d . . . . .
H21B H 0.5307 0.6328 0.0525 0.091 Uiso 1 1 calc R U . . .
C22B C 0.4143(7) 0.6821(4) 0.0890(4) 0.072(3) Uani 1 1 d . . . . .
H22B H 0.3699 0.6520 0.0939 0.086 Uiso 1 1 calc R U . . .
C23B C 0.3872(8) 0.7386(5) 0.1064(4) 0.083(4) Uani 1 1 d . . . . .
H23B H 0.3239 0.7467 0.1243 0.100 Uiso 1 1 calc R U . . .
C24B C 0.4511(7) 0.7828(4) 0.0982(4) 0.074(3) Uani 1 1 d . . . . .
H24B H 0.4300 0.8211 0.1093 0.089 Uiso 1 1 calc R U . . .
C1C C 0.3001(6) 0.6830(4) 0.2575(3) 0.055(3) Uani 1 1 d . . . . .
C2C C 0.2187(7) 0.6905(4) 0.2351(3) 0.065(3) Uani 1 1 d . . . . .
H2C H 0.1851 0.6578 0.2280 0.078 Uiso 1 1 calc R U . . .
C3C C 0.1891(8) 0.7477(6) 0.2236(4) 0.085(4) Uani 1 1 d . . . . .
H3C H 0.1359 0.7534 0.2077 0.102 Uiso 1 1 calc R U . . .
C4C C 0.2356(10) 0.7953(6) 0.2350(4) 0.096(5) Uani 1 1 d . . . . .
H4C H 0.2123 0.8335 0.2285 0.116 Uiso 1 1 calc R U . . .
C5C C 0.3164(9) 0.7881(5) 0.2559(4) 0.106(4) Uani 1 1 d . . . . .
H5C H 0.3501 0.8211 0.2622 0.128 Uiso 1 1 calc R U . . .
C6C C 0.3481(9) 0.7317(5) 0.2676(4) 0.103(4) Uani 1 1 d . . . . .
H6C H 0.4027 0.7267 0.2826 0.124 Uiso 1 1 calc R U . . .
C7C C 0.4706(7) 0.6041(4) 0.2567(4) 0.063(3) Uani 1 1 d . . . . .
C8C C 0.5165(8) 0.6274(4) 0.2090(4) 0.082(3) Uani 1 1 d . . . . .
H8C H 0.4803 0.6474 0.1876 0.098 Uiso 1 1 calc R U . . .
C9C C 0.6171(9) 0.6206(5) 0.1938(5) 0.101(4) Uani 1 1 d . . . . .
H9C H 0.6490 0.6358 0.1621 0.121 Uiso 1 1 calc R U . . .
C10C C 0.6675(10) 0.5914(6) 0.2259(6) 0.108(4) Uani 1 1 d . . . . .
H10C H 0.7347 0.5869 0.2155 0.130 Uiso 1 1 calc R U . . .
C11C C 0.6253(9) 0.5685(5) 0.2726(6) 0.098(4) Uani 1 1 d . . . . .
H11C H 0.6627 0.5490 0.2937 0.118 Uiso 1 1 calc R U . . .
C12C C 0.5235(8) 0.5749(4) 0.2886(4) 0.087(3) Uani 1 1 d . . . . .
H12C H 0.4926 0.5594 0.3204 0.104 Uiso 1 1 calc R U . . .
C13C C 0.2874(7) 0.5559(4) 0.2427(4) 0.052(2) Uani 1 1 d . . . . .
C14C C 0.3375(7) 0.5277(4) 0.1980(4) 0.071(3) Uani 1 1 d . . . . .
H14C H 0.4018 0.5364 0.1844 0.085 Uiso 1 1 calc R U . . .
C15C C 0.2907(10) 0.4862(5) 0.1734(4) 0.079(3) Uani 1 1 d . . . . .
H15C H 0.3229 0.4694 0.1423 0.094 Uiso 1 1 calc R U . . .
C16C C 0.1999(10) 0.4703(5) 0.1943(5) 0.088(4) Uani 1 1 d . . . . .
H16C H 0.1714 0.4408 0.1787 0.106 Uiso 1 1 calc R U . . .
C17C C 0.1479(8) 0.4981(5) 0.2393(5) 0.093(4) Uani 1 1 d . . . . .
H17C H 0.0843 0.4883 0.2535 0.111 Uiso 1 1 calc R U . . .
C18C C 0.1931(9) 0.5394(5) 0.2615(4) 0.076(3) Uani 1 1 d . . . . .
H18C H 0.1585 0.5580 0.2912 0.092 Uiso 1 1 calc R U . . .
C19C C 0.3027(6) 0.5977(5) 0.3431(4) 0.062(3) Uani 1 1 d . . . . .
C20C C 0.2928(10) 0.5401(5) 0.3631(5) 0.114(5) Uani 1 1 d . . . . .
H20C H 0.3034 0.5076 0.3409 0.137 Uiso 1 1 calc R U . . .
C21C C 0.2666(13) 0.5310(7) 0.4169(6) 0.161(7) Uani 1 1 d . . . . .
H21C H 0.2637 0.4928 0.4312 0.193 Uiso 1 1 calc R U . . .
C22C C 0.2459(11) 0.5793(9) 0.4473(6) 0.131(6) Uani 1 1 d . . . . .
H22C H 0.2227 0.5727 0.4826 0.157 Uiso 1 1 calc R U . . .
C23C C 0.2555(10) 0.6343(7) 0.4315(6) 0.107(5) Uani 1 1 d . . . . .
H23C H 0.2446 0.6655 0.4550 0.129 Uiso 1 1 calc R U . . .
C24C C 0.2830(7) 0.6452(5) 0.3780(5) 0.079(3) Uani 1 1 d . . . . .
H24C H 0.2882 0.6842 0.3656 0.095 Uiso 1 1 calc R U . . .
C1D C 0.5968(6) 0.7482(4) 0.5762(4) 0.064(3) Uani 1 1 d . . . . .
C2D C 0.5727(6) 0.7833(4) 0.6203(4) 0.077(3) Uani 1 1 d . . . . .
H2D H 0.5781 0.7674 0.6526 0.092 Uiso 1 1 calc R U . . .
C3D C 0.5411(7) 0.8410(5) 0.6160(5) 0.093(4) Uani 1 1 d . . . . .
H3D H 0.5233 0.8644 0.6454 0.111 Uiso 1 1 calc R U . . .
C4D C 0.5355(9) 0.8643(5) 0.5686(6) 0.106(5) Uani 1 1 d . . . . .
H4D H 0.5161 0.9041 0.5657 0.127 Uiso 1 1 calc R U . . .
C5D C 0.5578(9) 0.8304(5) 0.5256(5) 0.107(4) Uani 1 1 d . . . . .
H5D H 0.5548 0.8473 0.4934 0.129 Uiso 1 1 calc R U . . .
C6D C 0.5845(8) 0.7718(5) 0.5290(4) 0.088(4) Uani 1 1 d . . . . .
H6D H 0.5945 0.7479 0.4997 0.105 Uiso 1 1 calc R U . . .
C7D C 0.7781(7) 0.6781(4) 0.5645(4) 0.064(3) Uani 1 1 d . . . . .
C8D C 0.8208(8) 0.7276(5) 0.5411(4) 0.082(3) Uani 1 1 d . . . . .
H8D H 0.7835 0.7598 0.5322 0.098 Uiso 1 1 calc R U . . .
C9D C 0.9230(9) 0.7284(6) 0.5306(4) 0.104(4) Uani 1 1 d . . . . .
H9D H 0.9536 0.7617 0.5147 0.125 Uiso 1 1 calc R U . . .
C10D C 0.9769(9) 0.6817(7) 0.5433(5) 0.116(5) Uani 1 1 d . . . . .
H10D H 1.0442 0.6841 0.5363 0.139 Uiso 1 1 calc R U . . .
C11D C 0.9369(11) 0.6308(6) 0.5663(6) 0.135(6) Uani 1 1 d . . . . .
H11D H 0.9746 0.5984 0.5745 0.161 Uiso 1 1 calc R U . . .
C12D C 0.8367(8) 0.6311(5) 0.5762(5) 0.111(4) Uani 1 1 d . . . . .
H12D H 0.8067 0.5974 0.5919 0.133 Uiso 1 1 calc R U . . .
C13D C 0.6068(7) 0.6288(4) 0.5340(4) 0.062(3) Uani 1 1 d . . . . .
C14D C 0.6683(7) 0.5903(4) 0.4994(4) 0.072(3) Uani 1 1 d . . . . .
H14D H 0.7346 0.5868 0.4991 0.086 Uiso 1 1 calc R U . . .
C15D C 0.6263(10) 0.5573(4) 0.4650(4) 0.082(4) Uani 1 1 d . . . . .
H15D H 0.6650 0.5312 0.4417 0.099 Uiso 1 1 calc R U . . .
C16D C 0.5289(9) 0.5637(5) 0.4658(5) 0.097(4) Uani 1 1 d . . . . .
H16D H 0.5022 0.5432 0.4420 0.116 Uiso 1 1 calc R U . . .
C17D C 0.4708(8) 0.5992(5) 0.5008(5) 0.087(4) Uani 1 1 d . . . . .
H17D H 0.4041 0.6006 0.5018 0.104 Uiso 1 1 calc R U . . .
C18D C 0.5067(8) 0.6334(4) 0.5348(4) 0.080(3) Uani 1 1 d . . . . .
H18D H 0.4658 0.6588 0.5577 0.097 Uiso 1 1 calc R U . . .
C19D C 0.6155(9) 0.6435(4) 0.6433(4) 0.075(3) Uani 1 1 d . . . . .
C20D C 0.5325(10) 0.6127(5) 0.6585(5) 0.095(4) Uani 1 1 d . . . . .
H20D H 0.4932 0.6056 0.6349 0.114 Uiso 1 1 calc R U . . .
C21D C 0.5060(10) 0.5914(5) 0.7112(7) 0.104(4) Uani 1 1 d . . . . .
H21D H 0.4499 0.5700 0.7214 0.125 Uiso 1 1 calc R U . . .
C22D C 0.5635(15) 0.6023(7) 0.7468(7) 0.137(6) Uani 1 1 d . . . . .
H22D H 0.5464 0.5902 0.7814 0.164 Uiso 1 1 calc R U . . .
C23D C 0.6464(12) 0.6317(7) 0.7286(7) 0.125(5) Uani 1 1 d . . . . .
H23D H 0.6878 0.6371 0.7515 0.150 Uiso 1 1 calc R U . . .
C24D C 0.6735(10) 0.6536(5) 0.6799(5) 0.115(5) Uani 1 1 d . . . . .
H24D H 0.7297 0.6750 0.6707 0.138 Uiso 1 1 calc R U . . .
C1E C 0.1935(6) 0.2129(4) 0.6494(3) 0.045(2) Uani 1 1 d . . . . .
C2E C 0.2221(7) 0.2374(5) 0.6004(4) 0.083(3) Uani 1 1 d . . . . .
H2E H 0.2233 0.2141 0.5715 0.100 Uiso 1 1 calc R U . . .
C3E C 0.2488(7) 0.2953(5) 0.5937(4) 0.078(3) Uani 1 1 d . . . . .
H3E H 0.2616 0.3119 0.5604 0.094 Uiso 1 1 calc R U . . .
C4E C 0.2568(6) 0.3291(4) 0.6350(5) 0.074(3) Uani 1 1 d . . . . .
H4E H 0.2765 0.3682 0.6300 0.089 Uiso 1 1 calc R U . . .
C5E C 0.2355(7) 0.3050(5) 0.6843(4) 0.081(3) Uani 1 1 d . . . . .
H5E H 0.2424 0.3269 0.7129 0.097 Uiso 1 1 calc R U . . .
C6E C 0.2035(7) 0.2469(4) 0.6903(4) 0.064(3) Uani 1 1 d . . . . .
H6E H 0.1882 0.2306 0.7236 0.076 Uiso 1 1 calc R U . . .
C7E C 0.1378(7) 0.1195(4) 0.7234(3) 0.057(3) Uani 1 1 d . . . . .
C8E C 0.0639(6) 0.1437(4) 0.7627(4) 0.067(3) Uani 1 1 d . . . . .
H8E H 0.0164 0.1698 0.7539 0.081 Uiso 1 1 calc R U . . .
C9E C 0.0613(9) 0.1289(5) 0.8145(4) 0.083(4) Uani 1 1 d . . . . .
H9E H 0.0127 0.1447 0.8406 0.100 Uiso 1 1 calc R U . . .
C10E C 0.1310(12) 0.0911(6) 0.8258(5) 0.109(5) Uani 1 1 d . . . . .
H10E H 0.1293 0.0817 0.8606 0.130 Uiso 1 1 calc R U . . .
C11E C 0.2014(9) 0.0664(5) 0.7910(5) 0.098(4) Uani 1 1 d . . . . .
H11E H 0.2466 0.0396 0.8012 0.117 Uiso 1 1 calc R U . . .
C12E C 0.2077(7) 0.0809(4) 0.7383(4) 0.066(3) Uani 1 1 d . . . . .
H12E H 0.2585 0.0648 0.7135 0.080 Uiso 1 1 calc R U . . .
C13E C 0.2240(6) 0.0923(4) 0.6140(3) 0.049(2) Uani 1 1 d . . . . .
C14E C 0.3244(7) 0.0879(4) 0.6143(3) 0.072(3) Uani 1 1 d . . . . .
H14E H 0.3511 0.1111 0.6365 0.086 Uiso 1 1 calc R U . . .
C15E C 0.3818(7) 0.0485(5) 0.5809(4) 0.080(3) Uani 1 1 d . . . . .
H15E H 0.4469 0.0430 0.5831 0.096 Uiso 1 1 calc R U . . .
C16E C 0.3488(8) 0.0175(5) 0.5453(4) 0.077(3) Uani 1 1 d . . . . .
H16E H 0.3909 -0.0066 0.5218 0.092 Uiso 1 1 calc R U . . .
C71E C 0.2516(8) 0.0223(5) 0.5446(4) 0.096(4) Uani 1 1 d . . . . .
H71E H 0.2272 0.0006 0.5206 0.116 Uiso 1 1 calc R U . . .
C18E C 0.1892(7) 0.0590(4) 0.5790(3) 0.068(3) Uani 1 1 d . . . . .
H18E H 0.1231 0.0611 0.5785 0.081 Uiso 1 1 calc R U . . .
C19E C 0.0272(6) 0.1438(4) 0.6441(4) 0.054(2) Uani 1 1 d . . . . .
C20E C -0.0345(8) 0.0990(5) 0.6645(4) 0.078(3) Uani 1 1 d . . . . .
H20E H -0.0136 0.0698 0.6858 0.093 Uiso 1 1 calc R U . . .
C21E C -0.1250(9) 0.0970(5) 0.6540(5) 0.097(4) Uani 1 1 d . . . . .
H21E H -0.1663 0.0674 0.6690 0.117 Uiso 1 1 calc R U . . .
C22E C -0.1556(9) 0.1384(6) 0.6214(6) 0.112(4) Uani 1 1 d . . . . .
H22E H -0.2170 0.1366 0.6134 0.134 Uiso 1 1 calc R U . . .
C23E C -0.0959(9) 0.1819(5) 0.6008(5) 0.102(4) Uani 1 1 d . . . . .
H23E H -0.1167 0.2102 0.5787 0.122 Uiso 1 1 calc R U . . .
C24E C -0.0035(7) 0.1850(4) 0.6122(4) 0.076(3) Uani 1 1 d . . . . .
H24E H 0.0369 0.2154 0.5979 0.091 Uiso 1 1 calc R U . . .
C1F C 0.0549(7) 0.9004(4) 0.6429(4) 0.068(3) Uani 1 1 d . . . . .
C2F C 0.1193(11) 0.8681(6) 0.6060(5) 0.165(7) Uani 1 1 d . . . . .
H2F H 0.1589 0.8383 0.6169 0.198 Uiso 1 1 calc R U . . .
C3F C 0.1269(14) 0.8788(7) 0.5527(6) 0.176(8) Uani 1 1 d . . . . .
H3F H 0.1735 0.8581 0.5286 0.212 Uiso 1 1 calc R U . . .
C4F C 0.0677(11) 0.9184(7) 0.5373(5) 0.127(5) Uani 1 1 d . . . . .
H4F H 0.0704 0.9242 0.5019 0.153 Uiso 1 1 calc R U . . .
C5F C 0.0025(8) 0.9511(6) 0.5716(5) 0.103(4) Uani 1 1 d . . . . .
H5F H -0.0383 0.9798 0.5601 0.124 Uiso 1 1 calc R U . . .
C6F C -0.0023(7) 0.9407(4) 0.6250(5) 0.080(3) Uani 1 1 d . . . . .
H6F H -0.0473 0.9631 0.6487 0.096 Uiso 1 1 calc R U . . .
C7F C 0.0125(7) 0.8104(4) 0.7283(4) 0.080(3) Uani 1 1 d . U . . .
C8F C -0.0584(8) 0.7973(5) 0.7697(4) 0.102(4) Uani 1 1 d . U . . .
H8F H -0.0911 0.8288 0.7892 0.122 Uiso 1 1 calc R U . . .
C9F C -0.0860(10) 0.7385(6) 0.7852(5) 0.129(4) Uani 1 1 d . U . . .
H9F H -0.1351 0.7307 0.8136 0.155 Uiso 1 1 calc R U . . .
C10F C -0.0360(9) 0.6954(6) 0.7556(5) 0.129(4) Uani 1 1 d . U . . .
H10F H -0.0431 0.6565 0.7683 0.155 Uiso 1 1 calc R U . . .
C11F C 0.0231(12) 0.7028(7) 0.7098(6) 0.174(6) Uani 1 1 d . U . . .
H11F H 0.0461 0.6705 0.6886 0.209 Uiso 1 1 calc R U . . .
C12F C 0.0508(10) 0.7636(6) 0.6938(5) 0.139(5) Uani 1 1 d . U . . .
H12F H 0.0919 0.7712 0.6621 0.167 Uiso 1 1 calc R U . . .
C13F C 0.1657(7) 0.8908(4) 0.7270(4) 0.065(3) Uani 1 1 d . . . . .
C14F C 0.1859(9) 0.8661(5) 0.7724(5) 0.099(4) Uani 1 1 d . . . . .
H14F H 0.1399 0.8433 0.7937 0.119 Uiso 1 1 calc R U . . .
C15F C 0.2729(10) 0.8749(5) 0.7861(5) 0.108(4) Uani 1 1 d . . . . .
H15F H 0.2859 0.8579 0.8167 0.130 Uiso 1 1 calc R U . . .
C16F C 0.3407(9) 0.9083(6) 0.7554(6) 0.102(4) Uani 1 1 d . . . . .
H16F H 0.3990 0.9147 0.7657 0.122 Uiso 1 1 calc R U . . .
C17F C 0.3245(8) 0.9324(5) 0.7099(5) 0.093(4) Uani 1 1 d . . . . .
H17F H 0.3729 0.9536 0.6885 0.112 Uiso 1 1 calc R U . . .
C18F C 0.2365(8) 0.9256(4) 0.6954(4) 0.082(3) Uani 1 1 d . . . . .
H18F H 0.2238 0.9437 0.6652 0.098 Uiso 1 1 calc R U . . .
C19F C -0.0364(7) 0.9352(4) 0.7498(3) 0.051(2) Uani 1 1 d . . . . .
C20F C -0.0103(7) 0.9673(4) 0.7888(4) 0.077(3) Uani 1 1 d . . . . .
H20F H 0.0527 0.9633 0.7948 0.092 Uiso 1 1 calc R U . . .
C21F C -0.0765(9) 1.0047(5) 0.8184(4) 0.092(4) Uani 1 1 d . . . . .
H21F H -0.0591 1.0255 0.8452 0.110 Uiso 1 1 calc R U . . .
C22F C -0.1684(9) 1.0120(4) 0.8090(4) 0.079(3) Uani 1 1 d . . . . .
H22F H -0.2126 1.0385 0.8289 0.095 Uiso 1 1 calc R U . . .
C23F C -0.1966(8) 0.9806(5) 0.7705(4) 0.091(4) Uani 1 1 d . . . . .
H23F H -0.2592 0.9859 0.7640 0.109 Uiso 1 1 calc R U . . .
C24F C -0.1300(7) 0.9411(4) 0.7416(3) 0.066(3) Uani 1 1 d . . . . .
H24F H -0.1486 0.9182 0.7165 0.079 Uiso 1 1 calc R U . . .
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'
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'
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
S1 Co1 S1 180.00(9) 2_575 .
S1 Co1 S2 90.44(9) 2_575 2_575
S1 Co1 S2 89.56(9) . 2_575
S1 Co1 S2 89.56(9) 2_575 .
S1 Co1 S2 90.44(9) . .
S2 Co1 S2 180.0 2_575 .
S3 Co2 S3 180.00(10) 2_665 .
S3 Co2 S4 89.73(11) 2_665 .
S3 Co2 S4 90.27(11) . .
S3 Co2 S4 90.27(11) 2_665 2_665
S3 Co2 S4 89.73(11) . 2_665
S4 Co2 S4 180.0 . 2_665
S7 Co3 S5 88.31(10) . .
S7 Co3 S8 90.85(10) . .
S5 Co3 S8 171.11(13) . .
S7 Co3 S6 174.15(13) . .
S5 Co3 S6 91.33(10) . .
S8 Co3 S6 90.39(11) . .
S9 Co4 S11 87.79(12) . .
S9 Co4 S12 174.07(12) . .
S11 Co4 S12 91.42(11) . .
S9 Co4 S10 90.74(14) . .
S11 Co4 S10 176.35(13) . .
S12 Co4 S10 90.38(12) . .
C19A P1 C13A 109.5(5) . .
C19A P1 C7A 110.9(4) . .
C13A P1 C7A 106.9(4) . .
C19A P1 C1A 107.0(5) . .
C13A P1 C1A 113.8(5) . .
C7A P1 C1A 108.8(5) . .
C7B P2 C1B 107.8(4) . .
C7B P2 C19B 107.9(4) . .
C1B P2 C19B 112.3(5) . .
C7B P2 C13B 113.2(4) . .
C1B P2 C13B 108.8(4) . .
C19B P2 C13B 107.0(4) . .
C13C P3 C1C 110.5(5) . .
C13C P3 C19C 108.0(5) . .
C1C P3 C19C 110.5(4) . .
C13C P3 C7C 110.1(4) . .
C1C P3 C7C 108.5(4) . .
C19C P3 C7C 109.2(5) . .
C19D P4 C7D 108.6(6) . .
C19D P4 C13D 110.6(5) . .
C7D P4 C13D 110.4(4) . .
C19D P4 C1D 111.8(5) . .
C7D P4 C1D 107.8(5) . .
C13D P4 C1D 107.6(5) . .
C1E P5 C7E 109.4(4) . .
C1E P5 C13E 108.7(4) . .
C7E P5 C13E 113.5(4) . .
C1E P5 C19E 108.5(4) . .
C7E P5 C19E 107.6(5) . .
C13E P5 C19E 109.0(4) . .
C7F P6 C13F 106.9(5) . .
C7F P6 C19F 108.3(4) . .
C13F P6 C19F 108.8(4) . .
C7F P6 C1F 112.8(5) . .
C13F P6 C1F 110.2(5) . .
C19F P6 C1F 109.7(4) . .
C1 S1 Co1 106.2(3) . .
C2 S2 Co1 105.1(3) . .
C8 S3 Co2 105.4(5) . .
C9 S4 Co2 104.4(5) . .
C15 S5 Co3 104.5(3) . .
C16 S6 Co3 104.8(3) . .
C22 S7 Co3 105.8(3) . .
C23 S8 Co3 104.8(3) . .
C29 S9 Co4 104.0(3) . .
C30 S10 Co4 106.3(3) . .
C37 S11 Co4 105.1(4) . .
C36 S12 Co4 104.5(4) . .
C6 C1 C2 116.3(8) . .
C6 C1 S1 123.9(8) . .
C2 C1 S1 119.6(7) . .
C3 C2 C1 120.6(8) . .
C3 C2 S2 120.7(8) . .
C1 C2 S2 118.6(7) . .
C2 C3 C4 120.5(9) . .
C5 C4 C3 120.1(9) . .
C4 C5 C6 118.1(10) . .
C5 C6 C1 124.2(9) . .
C5 C6 C7 119.6(9) . .
C1 C6 C7 116.0(9) . .
N1 C7 C6 177.5(14) . .
C9 C8 C13 117.7(12) . .
C9 C8 S3 120.4(12) . .
C13 C8 S3 121.9(12) . .
C8 C9 C10 122.0(12) . .
C8 C9 S4 119.4(12) . .
C10 C9 S4 118.5(12) . .
C11 C10 C9 119.9(14) . .
C10 C11 C12 118.0(17) . .
C13 C12 C11 122.2(16) . .
C12 C13 C8 120.2(14) . .
C12 C13 C14 122.5(16) . .
C8 C13 C14 117.4(14) . .
N2 C14 C13 177.9(17) . .
C16 C15 C20 119.3(8) . .
C16 C15 S5 119.6(7) . .
C20 C15 S5 121.1(8) . .
C15 C16 C17 118.3(9) . .
C15 C16 S6 119.6(7) . .
C17 C16 S6 122.1(8) . .
C18 C17 C16 119.6(10) . .
C19 C18 C17 124.3(11) . .
C18 C19 C20 116.2(10) . .
C19 C20 C15 122.2(9) . .
C19 C20 C21 119.1(10) . .
C15 C20 C21 118.7(10) . .
N3 C21 C20 174.8(15) . .
C23 C22 C27 120.0 . .
C23 C22 S7 118.8(4) . .
C27 C22 S7 121.2(4) . .
C24 C23 C22 120.0 . .
C24 C23 S8 120.3(4) . .
C22 C23 S8 119.7(4) . .
C23 C24 C25 120.0 . .
C24 C25 C26 120.0 . .
C27 C26 C25 120.0 . .
C28 C27 C26 118.4(7) . .
C28 C27 C22 121.6(7) . .
C26 C27 C22 120.0 . .
N4 C28 C27 177.0(12) . .
C30 C29 C34 120.0 . .
C30 C29 S9 121.4(5) . .
C34 C29 S9 118.6(5) . .
C29 C30 C31 120.0 . .
C29 C30 S10 117.2(5) . .
C31 C30 S10 122.8(5) . .
C32 C31 C30 120.0 . .
C33 C32 C31 120.0 . .
C32 C33 C34 120.0 . .
C35 C34 C33 116.3(8) . .
C35 C34 C29 123.4(8) . .
C33 C34 C29 120.0 . .
N5 C35 C34 168.2(13) . .
C41 C36 C37 118.0(9) . .
C41 C36 S12 121.6(8) . .
C37 C36 S12 120.4(8) . .
C38 C37 C36 120.8(10) . .
C38 C37 S11 120.7(9) . .
C36 C37 S11 118.5(9) . .
C37 C38 C39 120.6(11) . .
C38 C39 C40 120.0(11) . .
C39 C40 C41 119.3(10) . .
C36 C41 C40 121.2(10) . .
C36 C41 C42 121.4(10) . .
C40 C41 C42 117.4(10) . .
N6 C42 C41 178.8(12) . .
C2A C1A C6A 119.7(10) . .
C2A C1A P1 121.0(8) . .
C6A C1A P1 119.2(9) . .
C1A C2A C3A 121.4(11) . .
C4A C3A C2A 118.8(13) . .
C3A C4A C5A 120.3(15) . .
C4A C5A C6A 123.0(14) . .
C5A C6A C1A 116.6(11) . .
C8A C7A C12A 118.7(8) . .
C8A C7A P1 120.1(8) . .
C12A C7A P1 121.2(8) . .
C7A C8A C9A 121.0(10) . .
C10A C9A C8A 118.9(11) . .
C11A C10A C9A 121.6(11) . .
C10A C11A C12A 121.4(10) . .
C7A C12A C11A 118.4(10) . .
C18A C13A C14A 117.9(10) . .
C18A C13A P1 123.0(9) . .
C14A C13A P1 119.1(9) . .
C15A C14A C13A 120.0(12) . .
C16A C15A C14A 120.5(14) . .
C15A C16A C17A 121.7(14) . .
C16A C17A C18A 119.5(13) . .
C13A C18A C17A 120.2(11) . .
C20A C19A C24A 116.8(8) . .
C20A C19A P1 122.5(7) . .
C24A C19A P1 120.7(7) . .
C19A C20A C21A 120.4(9) . .
C22A C21A C20A 121.2(9) . .
C23A C22A C21A 119.3(10) . .
C22A C23A C24A 121.3(9) . .
C23A C24A C19A 120.9(8) . .
C6B C1B C2B 118.6(9) . .
C6B C1B P2 118.6(8) . .
C2B C1B P2 122.7(9) . .
C3B C2B C1B 119.2(10) . .
C4B C3B C2B 121.1(12) . .
C5B C4B C3B 119.9(11) . .
C4B C5B C6B 120.3(12) . .
C5B C6B C1B 120.9(10) . .
C12B C7B C8B 118.1(8) . .
C12B C7B P2 122.4(7) . .
C8B C7B P2 119.3(7) . .
C7B C8B C9B 121.9(9) . .
C10B C9B C8B 119.2(10) . .
C9B C10B C11B 120.6(10) . .
C10B C11B C12B 120.1(10) . .
C7B C12B C11B 120.1(9) . .
C14B C13B C18B 119.1(8) . .
C14B C13B P2 122.3(7) . .
C18B C13B P2 118.6(7) . .
C13B C14B C15B 119.0(8) . .
C16B C15B C14B 120.3(10) . .
C15B C16B C17B 121.5(10) . .
C16B C17B C18B 119.3(9) . .
C17B C18B C13B 120.7(9) . .
C24B C19B C20B 116.9(9) . .
C24B C19B P2 122.7(8) . .
C20B C19B P2 120.4(7) . .
C21B C20B C19B 121.3(8) . .
C20B C21B C22B 120.7(9) . .
C23B C22B C21B 118.2(10) . .
C24B C23B C22B 120.9(9) . .
C23B C24B C19B 121.8(9) . .
C6C C1C C2C 119.7(9) . .
C6C C1C P3 120.3(8) . .
C2C C1C P3 120.0(8) . .
C3C C2C C1C 118.3(10) . .
C4C C3C C2C 121.3(12) . .
C3C C4C C5C 120.5(12) . .
C4C C5C C6C 119.5(12) . .
C1C C6C C5C 120.5(11) . .
C12C C7C C8C 120.7(9) . .
C12C C7C P3 120.3(8) . .
C8C C7C P3 118.9(8) . .
C9C C8C C7C 119.4(10) . .
C10C C9C C8C 118.8(12) . .
C9C C10C C11C 123.3(13) . .
C10C C11C C12C 118.7(12) . .
C7C C12C C11C 119.2(11) . .
C18C C13C C14C 116.9(9) . .
C18C C13C P3 120.4(8) . .
C14C C13C P3 122.8(8) . .
C13C C14C C15C 119.8(10) . .
C16C C15C C14C 120.8(11) . .
C15C C16C C17C 120.3(12) . .
C18C C17C C16C 117.9(11) . .
C17C C18C C13C 124.2(10) . .
C20C C19C C24C 118.0(10) . .
C20C C19C P3 120.5(9) . .
C24C C19C P3 121.4(9) . .
C19C C20C C21C 119.7(11) . .
C22C C21C C20C 118.1(14) . .
C23C C22C C21C 125.4(17) . .
C22C C23C C24C 118.0(14) . .
C23C C24C C19C 120.5(11) . .
C6D C1D C2D 119.3(9) . .
C6D C1D P4 120.6(8) . .
C2D C1D P4 120.0(8) . .
C3D C2D C1D 119.6(11) . .
C4D C3D C2D 120.0(11) . .
C5D C4D C3D 120.8(12) . .
C4D C5D C6D 120.7(12) . .
C5D C6D C1D 119.4(10) . .
C8D C7D C12D 118.7(10) . .
C8D C7D P4 121.0(8) . .
C12D C7D P4 120.3(9) . .
C7D C8D C9D 118.0(10) . .
C10D C9D C8D 121.0(12) . .
C9D C10D C11D 122.8(14) . .
C10D C11D C12D 115.1(13) . .
C11D C12D C7D 124.3(13) . .
C18D C13D C14D 120.8(10) . .
C18D C13D P4 115.7(8) . .
C14D C13D P4 123.6(8) . .
C13D C14D C15D 118.0(10) . .
C16D C15D C14D 119.9(11) . .
C17D C16D C15D 121.0(12) . .
C16D C17D C18D 122.2(11) . .
C17D C18D C13D 118.1(10) . .
C20D C19D C24D 118.8(11) . .
C20D C19D P4 122.0(11) . .
C24D C19D P4 119.2(11) . .
C19D C20D C21D 119.9(13) . .
C22D C21D C20D 120.5(15) . .
C23D C22D C21D 116.4(17) . .
C24D C23D C22D 125.3(17) . .
C23D C24D C19D 119.1(14) . .
C6E C1E C2E 116.8(9) . .
C6E C1E P5 121.8(7) . .
C2E C1E P5 121.4(8) . .
C3E C2E C1E 121.3(10) . .
C4E C3E C2E 120.9(11) . .
C3E C4E C5E 119.4(10) . .
C4E C5E C6E 118.5(10) . .
C1E C6E C5E 122.7(9) . .
C12E C7E C8E 117.8(8) . .
C12E C7E P5 120.5(7) . .
C8E C7E P5 121.5(7) . .
C9E C8E C7E 120.5(9) . .
C10E C9E C8E 118.3(10) . .
C11E C10E C9E 124.3(12) . .
C10E C11E C12E 119.3(11) . .
C7E C12E C11E 119.8(9) . .
C18E C13E C14E 118.5(8) . .
C18E C13E P5 122.5(7) . .
C14E C13E P5 119.0(7) . .
C15E C14E C13E 118.2(9) . .
C16E C15E C14E 123.4(9) . .
C15E C16E C71E 118.4(9) . .
C16E C71E C18E 120.8(10) . .
C13E C18E C71E 120.5(9) . .
C24E C19E C20E 118.7(9) . .
C24E C19E P5 123.3(8) . .
C20E C19E P5 117.9(8) . .
C21E C20E C19E 121.1(10) . .
C20E C21E C22E 120.1(12) . .
C23E C22E C21E 119.4(12) . .
C22E C23E C24E 120.8(11) . .
C19E C24E C23E 119.8(10) . .
C6F C1F C2F 116.1(10) . .
C6F C1F P6 124.2(8) . .
C2F C1F P6 119.6(9) . .
C1F C2F C3F 122.1(11) . .
C4F C3F C2F 119.0(14) . .
C3F C4F C5F 121.6(14) . .
C4F C5F C6F 118.5(11) . .
C1F C6F C5F 122.6(10) . .
C8F C7F C12F 117.7(11) . .
C8F C7F P6 123.6(8) . .
C12F C7F P6 118.3(9) . .
C7F C8F C9F 124.2(11) . .
C10F C9F C8F 114.8(12) . .
C11F C10F C9F 126.1(14) . .
C10F C11F C12F 117.9(14) . .
C7F C12F C11F 117.5(13) . .
C14F C13F C18F 118.8(10) . .
C14F C13F P6 120.7(9) . .
C18F C13F P6 120.3(9) . .
C15F C14F C13F 120.4(12) . .
C16F C15F C14F 120.4(13) . .
C15F C16F C17F 121.0(13) . .
C16F C17F C18F 120.0(12) . .
C17F C18F C13F 119.2(11) . .
C24F C19F C20F 119.5(9) . .
C24F C19F P6 119.4(7) . .
C20F C19F P6 121.1(8) . .
C21F C20F C19F 120.0(10) . .
C20F C21F C22F 120.4(11) . .
C21F C22F C23F 120.9(10) . .
C22F C23F C24F 118.5(11) . .
C19F C24F C23F 120.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 S1 2.174(2) 2_575
Co1 S1 2.174(2) .
Co1 S2 2.185(2) 2_575
Co1 S2 2.185(2) .
Co2 S3 2.169(3) 2_665
Co2 S3 2.169(3) .
Co2 S4 2.189(3) .
Co2 S4 2.189(3) 2_665
Co3 S7 2.170(3) .
Co3 S5 2.170(3) .
Co3 S8 2.182(3) .
Co3 S6 2.184(3) .
Co4 S9 2.162(3) .
Co4 S11 2.172(3) .
Co4 S12 2.175(3) .
Co4 S10 2.191(4) .
P1 C19A 1.779(8) .
P1 C13A 1.785(10) .
P1 C7A 1.795(8) .
P1 C1A 1.800(10) .
P2 C7B 1.766(8) .
P2 C1B 1.777(8) .
P2 C19B 1.778(9) .
P2 C13B 1.782(8) .
P3 C13C 1.756(10) .
P3 C1C 1.779(8) .
P3 C19C 1.789(9) .
P3 C7C 1.812(9) .
P4 C19D 1.758(11) .
P4 C7D 1.790(10) .
P4 C13D 1.799(10) .
P4 C1D 1.802(9) .
P5 C1E 1.751(9) .
P5 C7E 1.752(8) .
P5 C13E 1.775(8) .
P5 C19E 1.804(9) .
P6 C7F 1.770(10) .
P6 C13F 1.790(10) .
P6 C19F 1.801(8) .
P6 C1F 1.806(10) .
S1 C1 1.726(8) .
S2 C2 1.766(9) .
S3 C8 1.740(12) .
S4 C9 1.767(11) .
S5 C15 1.753(8) .
S6 C16 1.733(10) .
S7 C22 1.746(5) .
S8 C23 1.751(5) .
S9 C29 1.763(6) .
S10 C30 1.724(6) .
S11 C37 1.744(10) .
S12 C36 1.736(9) .
N1 C7 1.140(11) .
N2 C14 1.132(15) .
N3 C21 1.095(13) .
N4 C28 1.172(11) .
N5 C35 1.248(13) .
N6 C42 1.133(11) .
C1 C6 1.391(10) .
C1 C2 1.395(11) .
C2 C3 1.378(11) .
C3 C4 1.397(12) .
C4 C5 1.368(12) .
C5 C6 1.372(11) .
C6 C7 1.452(13) .
C8 C9 1.340(12) .
C8 C13 1.416(15) .
C9 C10 1.415(15) .
C10 C11 1.368(16) .
C11 C12 1.381(16) .
C12 C13 1.358(16) .
C13 C14 1.488(17) .
C15 C16 1.393(10) .
C15 C20 1.410(11) .
C16 C17 1.423(11) .
C17 C18 1.367(12) .
C18 C19 1.362(12) .
C19 C20 1.407(12) .
C20 C21 1.495(14) .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.365(11) .
C29 C30 1.3900 .
C29 C34 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.337(11) .
C36 C41 1.391(11) .
C36 C37 1.400(11) .
C37 C38 1.379(13) .
C38 C39 1.379(13) .
C39 C40 1.382(12) .
C40 C41 1.401(13) .
C41 C42 1.463(13) .
C1A C2A 1.366(12) .
C1A C6A 1.390(11) .
C2A C3A 1.383(14) .
C3A C4A 1.338(14) .
C4A C5A 1.347(15) .
C5A C6A 1.380(16) .
C7A C8A 1.369(12) .
C7A C12A 1.393(11) .
C8A C9A 1.404(11) .
C9A C10A 1.342(13) .
C10A C11A 1.327(13) .
C11A C12A 1.401(11) .
C13A C18A 1.362(13) .
C13A C14A 1.404(12) .
C14A C15A 1.376(14) .
C15A C16A 1.305(17) .
C16A C17A 1.360(14) .
C17A C18A 1.390(13) .
C19A C20A 1.373(10) .
C19A C24A 1.406(10) .
C20A C21A 1.380(11) .
C21A C22A 1.367(11) .
C22A C23A 1.327(10) .
C23A C24A 1.370(11) .
C1B C6B 1.386(12) .
C1B C2B 1.390(12) .
C2B C3B 1.371(12) .
C3B C4B 1.370(14) .
C4B C5B 1.350(14) .
C5B C6B 1.364(12) .
C7B C12B 1.369(11) .
C7B C8B 1.373(10) .
C8B C9B 1.381(11) .
C9B C10B 1.353(13) .
C10B C11B 1.359(13) .
C11B C12B 1.400(11) .
C13B C14B 1.380(11) .
C13B C18B 1.403(10) .
C14B C15B 1.389(12) .
C15B C16B 1.356(11) .
C16B C17B 1.362(12) .
C17B C18B 1.362(11) .
C19B C24B 1.377(10) .
C19B C20B 1.398(11) .
C20B C21B 1.346(12) .
C21B C22B 1.390(11) .
C22B C23B 1.369(11) .
C23B C24B 1.352(12) .
C1C C6C 1.368(13) .
C1C C2C 1.391(12) .
C2C C3C 1.379(12) .
C3C C4C 1.346(15) .
C4C C5C 1.360(15) .
C5C C6C 1.374(12) .
C7C C12C 1.367(11) .
C7C C8C 1.393(11) .
C8C C9C 1.391(12) .
C9C C10C 1.350(14) .
C10C C11C 1.353(14) .
C11C C12C 1.408(13) .
C13C C18C 1.382(12) .
C13C C14C 1.391(10) .
C14C C15C 1.402(14) .
C15C C16C 1.343(13) .
C16C C17C 1.403(13) .
C17C C18C 1.349(14) .
C19C C20C 1.389(12) .
C19C C24C 1.403(12) .
C20C C21C 1.401(14) .
C21C C22C 1.346(17) .
C22C C23C 1.301(16) .
C23C C24C 1.401(13) .
C1D C6D 1.380(11) .
C1D C2D 1.393(11) .
C2D C3D 1.362(11) .
C3D C4D 1.357(13) .
C4D C5D 1.352(14) .
C5D C6D 1.357(12) .
C7D C8D 1.363(12) .
C7D C12D 1.380(11) .
C8D C9D 1.407(13) .
C9D C10D 1.343(14) .
C10D C11D 1.371(16) .
C11D C12D 1.378(15) .
C13D C18D 1.402(12) .
C13D C14D 1.405(11) .
C14D C15D 1.412(13) .
C15D C16D 1.365(13) .
C16D C17D 1.348(12) .
C17D C18D 1.373(13) .
C19D C20D 1.366(14) .
C19D C24D 1.408(15) .
C20D C21D 1.439(14) .
C21D C22D 1.385(18) .
C22D C23D 1.360(18) .
C23D C24D 1.349(15) .
C1E C6E 1.363(11) .
C1E C2E 1.381(10) .
C2E C3E 1.367(12) .
C3E C4E 1.362(13) .
C4E C5E 1.376(12) .
C5E C6E 1.393(12) .
C7E C12E 1.392(11) .
C7E C8E 1.409(10) .
C8E C9E 1.390(11) .
C9E C10E 1.343(14) .
C10E C11E 1.317(13) .
C11E C12E 1.403(12) .
C13E C18E 1.373(11) .
C13E C14E 1.411(11) .
C14E C15E 1.374(11) .
C15E C16E 1.343(13) .
C16E C71E 1.369(13) .
C71E C18E 1.385(10) .
C19E C24E 1.352(10) .
C19E C20E 1.386(11) .
C20E C21E 1.356(13) .
C21E C22E 1.368(13) .
C22E C23E 1.348(14) .
C23E C24E 1.394(13) .
C1F C6F 1.327(11) .
C1F C2F 1.379(12) .
C2F C3F 1.403(14) .
C3F C4F 1.306(14) .
C4F C5F 1.351(13) .
C5F C6F 1.410(12) .
C7F C8F 1.357(11) .
C7F C12F 1.419(13) .
C8F C9F 1.420(14) .
C9F C10F 1.337(13) .
C10F C11F 1.332(15) .
C11F C12F 1.466(16) .
C13F C14F 1.382(12) .
C13F C18F 1.414(12) .
C14F C15F 1.364(15) .
C15F C16F 1.360(14) .
C16F C17F 1.363(14) .
C17F C18F 1.380(14) .
C19F C24F 1.373(11) .
C19F C20F 1.381(12) .
C20F C21F 1.358(12) .
C21F C22F 1.365(14) .
C22F C23F 1.374(14) .
C23F C24F 1.383(11) .
