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#$Date: 2020-07-06 06:02:04 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704159.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_7704159
loop_
_publ_author_name
'Cheng, Ming-Chuan'
'Huang, Rui-Xiang'
'Liu, Yu-Chiao'
'Chiang, Ming-Hsi'
'Lee, Gene-Hsiang'
'Song, You'
'Lin, Tien-Sung'
'Peng, Shie-Ming'
_publ_section_title
;
 Structures and paramagnetism of five heterometallic pentanuclear metal
 strings containing as many as four different metals:
 NiPtCo₂Pd(tpda)₄Cl₂.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7299
_journal_page_last               7303
_journal_paper_doi               10.1039/d0dt01088j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C63 H50 Cl8 Co4 N20 Pt'
_chemical_formula_weight         1801.64
_chemical_name_systematic        CoPtCo3(tpda)4Cl2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.4468(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0753(3)
_cell_length_b                   15.9501(2)
_cell_length_c                   21.4567(3)
_cell_measurement_reflns_used    38799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.07
_cell_volume                     6517.48(16)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38788
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.069
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.046
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         14929
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+5.3847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10839
_reflns_number_total             14929
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01088j2.cif
_cod_data_source_block           ic15846
_cod_depositor_comments
'Adding full bibliography for 7704154--7704159.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704159
_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   0.498
_shelx_estimated_absorpt_t_max   0.511
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
M2 Pt 0.15613(2) 0.20733(2) 0.35610(2) 0.01964(7) Uani 0.9135(10) 1 d . . P A 1
M4 Co 0.38343(3) 0.24696(3) 0.35976(2) 0.0241(2) Uani 0.9135(10) 1 d . . P A 1
M4' Co 0.15613(2) 0.20733(2) 0.35610(2) 0.01964(7) Uani 0.0865(10) 1 d . . P A
2
M2' Pt 0.38343(3) 0.24696(3) 0.35976(2) 0.0241(2) Uani 0.0865(10) 1 d . . P A 2
Co1 Co 0.03668(3) 0.17854(4) 0.35565(3) 0.01892(14) Uani 1 1 d . . . . .
Co3 Co 0.27179(3) 0.22784(3) 0.35663(3) 0.01524(13) Uani 1 1 d . . . . .
Co5 Co 0.49308(3) 0.26585(4) 0.35369(3) 0.01873(14) Uani 1 1 d . . . . .
Cl1 Cl -0.07991(6) 0.15306(8) 0.35551(6) 0.0306(3) Uani 1 1 d . . . . .
Cl2 Cl 0.60956(6) 0.29062(8) 0.34626(6) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.01378(18) 0.1839(2) 0.25096(17) 0.0203(8) Uani 1 1 d . . . . .
N2 N 0.13238(18) 0.1754(2) 0.26141(17) 0.0194(8) Uani 1 1 d . . . . .
N3 N 0.25211(17) 0.1594(2) 0.27807(16) 0.0177(8) Uani 1 1 d . . . . .
N4 N 0.37291(17) 0.1491(2) 0.30481(16) 0.0171(8) Uani 1 1 d . . . . .
N5 N 0.49376(17) 0.1443(2) 0.33832(17) 0.0189(8) Uani 1 1 d . . . . .
N6 N 0.08838(18) 0.1748(2) 0.45977(17) 0.0213(8) Uani 1 1 d . . . . .
N7 N 0.18797(17) 0.2418(2) 0.45030(16) 0.0185(8) Uani 1 1 d . . . . .
N8 N 0.29027(17) 0.2965(2) 0.43577(16) 0.0167(8) Uani 1 1 d . . . . .
N9 N 0.38969(17) 0.3430(2) 0.41329(16) 0.0173(8) Uani 1 1 d . . . . .
N10 N 0.47571(17) 0.3857(2) 0.37063(17) 0.0192(8) Uani 1 1 d . . . . .
N11 N 0.03829(18) 0.3149(2) 0.36526(18) 0.0242(9) Uani 1 1 d . . . . .
N12 N 0.13679(18) 0.3278(2) 0.33202(17) 0.0192(8) Uani 1 1 d . . . . .
N13 N 0.24080(17) 0.3290(2) 0.30487(16) 0.0167(8) Uani 1 1 d . . . . .
N14 N 0.34595(17) 0.3165(2) 0.28327(17) 0.0165(8) Uani 1 1 d . . . . .
N15 N 0.44609(18) 0.2806(2) 0.25916(17) 0.0195(8) Uani 1 1 d . . . . .
N16 N 0.06730(18) 0.0502(2) 0.34737(17) 0.0201(8) Uani 1 1 d . . . . .
N17 N 0.18465(17) 0.0888(2) 0.38046(17) 0.0187(8) Uani 1 1 d . . . . .
N18 N 0.30295(17) 0.1273(2) 0.40987(16) 0.0169(8) Uani 1 1 d . . . . .
N19 N 0.41642(18) 0.1765(2) 0.43496(17) 0.0187(8) Uani 1 1 d . . . . .
N20 N 0.52316(18) 0.2405(2) 0.44922(17) 0.0191(8) Uani 1 1 d . . . . .
C1 C -0.0535(2) 0.1919(3) 0.2124(2) 0.0302(12) Uani 1 1 d . . . . .
H1 H -0.0890 0.1912 0.2331 0.036 Uiso 1 1 calc R U . . .
C2 C -0.0744(3) 0.2011(3) 0.1450(2) 0.0307(12) Uani 1 1 d . . . . .
H2 H -0.1227 0.2041 0.1199 0.037 Uiso 1 1 calc R U . . .
C3 C -0.0232(3) 0.2056(3) 0.1156(2) 0.0304(11) Uani 1 1 d . . . . .
H3 H -0.0354 0.2150 0.0696 0.037 Uiso 1 1 calc R U . . .
C4 C 0.0459(2) 0.1966(3) 0.1529(2) 0.0253(11) Uani 1 1 d . . . . .
H4 H 0.0815 0.1991 0.1325 0.030 Uiso 1 1 calc R U . . .
C5 C 0.0644(2) 0.1836(3) 0.2211(2) 0.0210(10) Uani 1 1 d . . . . .
C6 C 0.1850(2) 0.1409(3) 0.2405(2) 0.0204(10) Uani 1 1 d . . . . .
C7 C 0.1729(2) 0.0845(3) 0.1876(2) 0.0241(10) Uani 1 1 d . . . . .
H7 H 0.1265 0.0676 0.1637 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2288(2) 0.0541(3) 0.1710(2) 0.0263(11) Uani 1 1 d . . . . .
H8 H 0.2208 0.0178 0.1342 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2970(2) 0.0758(3) 0.2071(2) 0.0245(10) Uani 1 1 d . . . . .
H9 H 0.3354 0.0569 0.1939 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3088(2) 0.1258(3) 0.2634(2) 0.0197(9) Uani 1 1 d . . . . .
C11 C 0.4319(2) 0.1012(3) 0.3138(2) 0.0199(10) Uani 1 1 d . . . . .
C12 C 0.4328(2) 0.0141(3) 0.3043(2) 0.0251(10) Uani 1 1 d . . . . .
H12 H 0.3899 -0.0158 0.2873 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4954(3) -0.0278(3) 0.3195(2) 0.0288(11) Uani 1 1 d . . . . .
H13 H 0.4963 -0.0866 0.3127 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5577(2) 0.0166(3) 0.3449(2) 0.0291(11) Uani 1 1 d . . . . .
H14 H 0.6017 -0.0113 0.3556 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5547(2) 0.1006(3) 0.3541(2) 0.0253(10) Uani 1 1 d . . . . .
H15 H 0.5975 0.1302 0.3726 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0549(2) 0.1353(3) 0.4963(2) 0.0278(11) Uani 1 1 d . . . . .
H16 H 0.0108 0.1101 0.4742 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0800(2) 0.1289(3) 0.5636(2) 0.0298(11) Uani 1 1 d . . . . .
H17 H 0.0541 0.1005 0.5873 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1445(2) 0.1654(3) 0.5958(2) 0.0293(11) Uani 1 1 d . . . . .
H18 H 0.1636 0.1625 0.6423 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1808(2) 0.2058(3) 0.5598(2) 0.0257(10) Uani 1 1 d . . . . .
H19 H 0.2249 0.2312 0.5815 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1524(2) 0.2094(3) 0.4907(2) 0.0195(9) Uani 1 1 d . . . . .
C21 C 0.2439(2) 0.2974(3) 0.4712(2) 0.0171(9) Uani 1 1 d . . . . .
C22 C 0.2519(2) 0.3553(3) 0.5220(2) 0.0234(10) Uani 1 1 d . . . . .
H22 H 0.2175 0.3597 0.5437 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3109(2) 0.4060(3) 0.5399(2) 0.0246(10) Uani 1 1 d . . . . .
H23 H 0.3180 0.4440 0.5755 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3593(2) 0.4021(3) 0.5070(2) 0.0238(10) Uani 1 1 d . . . . .
H24 H 0.4010 0.4348 0.5212 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3468(2) 0.3498(3) 0.4524(2) 0.0181(9) Uani 1 1 d . . . . .
C26 C 0.4270(2) 0.4086(3) 0.3997(2) 0.0205(10) Uani 1 1 d . . . . .
C27 C 0.4140(2) 0.4934(3) 0.4071(2) 0.0254(10) Uani 1 1 d . . . . .
H27 H 0.3807 0.5092 0.4281 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4491(2) 0.5546(3) 0.3843(2) 0.0307(11) Uani 1 1 d . . . . .
H28 H 0.4406 0.6123 0.3898 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4970(2) 0.5305(3) 0.3531(2) 0.0299(11) Uani 1 1 d . . . . .
H29 H 0.5210 0.5711 0.3358 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5086(2) 0.4471(3) 0.3480(2) 0.0245(10) Uani 1 1 d . . . . .
H30 H 0.5419 0.4309 0.3273 0.029 Uiso 1 1 calc R U . . .
C31 C -0.0084(3) 0.3478(3) 0.3924(3) 0.0360(12) Uani 1 1 d . . . . .
H31 H -0.0442 0.3123 0.3976 0.043 Uiso 1 1 calc R U . . .
C32 C -0.0069(3) 0.4300(3) 0.4126(3) 0.0451(15) Uani 1 1 d . . . . .
H32 H -0.0416 0.4510 0.4300 0.054 Uiso 1 1 calc R U . . .
C33 C 0.0471(3) 0.4814(3) 0.4070(3) 0.0395(13) Uani 1 1 d . . . . .
H33 H 0.0508 0.5377 0.4221 0.047 Uiso 1 1 calc R U . . .
C34 C 0.0948(2) 0.4495(3) 0.3795(2) 0.0283(11) Uani 1 1 d . . . . .
H34 H 0.1317 0.4842 0.3755 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0898(2) 0.3664(3) 0.3573(2) 0.0222(10) Uani 1 1 d . . . . .
C36 C 0.1801(2) 0.3699(3) 0.3035(2) 0.0177(9) Uani 1 1 d . . . . .
C37 C 0.1641(2) 0.4462(3) 0.2703(2) 0.0230(10) Uani 1 1 d . . . . .
H37 H 0.1215 0.4742 0.2675 0.028 Uiso 1 1 calc R U . . .
C38 C 0.2100(2) 0.4808(3) 0.2414(2) 0.0240(10) Uani 1 1 d . . . . .
H38 H 0.1992 0.5334 0.2197 0.029 Uiso 1 1 calc R U . . .
C39 C 0.2712(2) 0.4403(3) 0.2434(2) 0.0216(10) Uani 1 1 d . . . . .
H39 H 0.3029 0.4646 0.2237 0.026 Uiso 1 1 calc R U . . .
C40 C 0.2858(2) 0.3626(3) 0.2751(2) 0.0176(9) Uani 1 1 d . . . . .
C41 C 0.3788(2) 0.3108(3) 0.2367(2) 0.0187(9) Uani 1 1 d . . . . .
C42 C 0.3470(2) 0.3243(3) 0.1688(2) 0.0239(10) Uani 1 1 d . . . . .
H42 H 0.3037 0.3536 0.1534 0.029 Uiso 1 1 calc R U . . .
C43 C 0.3785(2) 0.2950(3) 0.1247(2) 0.0262(10) Uani 1 1 d . . . . .
H43 H 0.3566 0.3024 0.0789 0.031 Uiso 1 1 calc R U . . .
C44 C 0.4427(2) 0.2547(3) 0.1481(2) 0.0268(11) Uani 1 1 d . . . . .
H44 H 0.4635 0.2297 0.1186 0.032 Uiso 1 1 calc R U . . .
C45 C 0.4758(2) 0.2513(3) 0.2148(2) 0.0218(10) Uani 1 1 d . . . . .
H45 H 0.5214 0.2275 0.2305 0.026 Uiso 1 1 calc R U . . .
C46 C 0.0161(2) -0.0071(3) 0.3210(2) 0.0274(11) Uani 1 1 d . . . . .
H46 H -0.0306 0.0067 0.3192 0.033 Uiso 1 1 calc R U . . .
C47 C 0.0273(2) -0.0828(3) 0.2970(2) 0.0292(11) Uani 1 1 d . . . . .
H47 H -0.0101 -0.1216 0.2804 0.035 Uiso 1 1 calc R U . . .
C48 C 0.0953(3) -0.1018(3) 0.2976(2) 0.0301(11) Uani 1 1 d . . . . .
H48 H 0.1046 -0.1524 0.2786 0.036 Uiso 1 1 calc R U . . .
C49 C 0.1490(2) -0.0458(3) 0.3262(2) 0.0266(11) Uani 1 1 d . . . . .
H49 H 0.1957 -0.0581 0.3274 0.032 Uiso 1 1 calc R U . . .
C50 C 0.1344(2) 0.0286(3) 0.3532(2) 0.0200(10) Uani 1 1 d . . . . .
C51 C 0.2539(2) 0.0679(3) 0.4113(2) 0.0190(9) Uani 1 1 d . . . . .
C52 C 0.2748(2) -0.0072(3) 0.4454(2) 0.0236(10) Uani 1 1 d . . . . .
H52 H 0.2410 -0.0478 0.4476 0.028 Uiso 1 1 calc R U . . .
C53 C 0.3453(2) -0.0214(3) 0.4760(2) 0.0255(10) Uani 1 1 d . . . . .
H53 H 0.3600 -0.0730 0.4983 0.031 Uiso 1 1 calc R U . . .
C54 C 0.3948(2) 0.0379(3) 0.4747(2) 0.0216(10) Uani 1 1 d . . . . .
H54 H 0.4434 0.0273 0.4956 0.026 Uiso 1 1 calc R U . . .
C55 C 0.3730(2) 0.1131(3) 0.4427(2) 0.0173(9) Uani 1 1 d . . . . .
C56 C 0.4837(2) 0.1907(3) 0.4753(2) 0.0178(9) Uani 1 1 d . . . . .
C57 C 0.5118(2) 0.1634(3) 0.5410(2) 0.0231(10) Uani 1 1 d . . . . .
H57 H 0.4855 0.1263 0.5587 0.028 Uiso 1 1 calc R U . . .
C58 C 0.5765(2) 0.1899(3) 0.5793(2) 0.0271(11) Uani 1 1 d . . . . .
H58 H 0.5953 0.1714 0.6235 0.033 Uiso 1 1 calc R U . . .
C59 C 0.6146(2) 0.2443(3) 0.5528(2) 0.0306(11) Uani 1 1 d . . . . .
H59 H 0.6592 0.2646 0.5788 0.037 Uiso 1 1 calc R U . . .
C60 C 0.5863(2) 0.2680(3) 0.4882(2) 0.0275(11) Uani 1 1 d . . . . .
H60 H 0.6122 0.3054 0.4702 0.033 Uiso 1 1 calc R U . . .
C61 C 0.2308(3) 0.6787(4) 0.5227(3) 0.0585(18) Uani 1 1 d . . . . .
H61A H 0.2740 0.6858 0.5607 0.070 Uiso 1 1 calc R U . . .
H61B H 0.2188 0.7339 0.5009 0.070 Uiso 1 1 calc R U . . .
Cl3 Cl 0.24736(8) 0.60674(11) 0.46707(10) 0.0679(5) Uani 1 1 d . . . . .
Cl4 Cl 0.16317(9) 0.64639(15) 0.55064(10) 0.0862(6) Uani 1 1 d . . . . .
C62 C 0.8309(3) 0.4464(3) 0.9509(3) 0.0406(13) Uani 1 1 d . . . . .
H62A H 0.8595 0.4531 0.9211 0.049 Uiso 1 1 calc R U . . .
H62B H 0.8214 0.5030 0.9651 0.049 Uiso 1 1 calc R U . . .
Cl5 Cl 0.87863(7) 0.38814(10) 1.01992(7) 0.0474(4) Uani 1 1 d . . . . .
Cl6 Cl 0.75030(7) 0.39737(11) 0.90773(7) 0.0527(4) Uani 1 1 d . . . . .
C63 C 0.7412(3) 0.2448(4) 0.2771(3) 0.0513(16) Uani 1 1 d D . . . .
H63A H 0.7298 0.2508 0.3185 0.062 Uiso 0.598(3) 1 calc R U P B 1
H63B H 0.7901 0.2242 0.2885 0.062 Uiso 0.598(3) 1 calc R U P B 1
H63C H 0.7782 0.2235 0.3163 0.062 Uiso 0.402(3) 1 calc R U P B 2
H63D H 0.6948 0.2353 0.2829 0.062 Uiso 0.402(3) 1 calc R U P B 2
Cl7 Cl 0.7361(5) 0.3430(8) 0.2404(5) 0.120(2) Uani 0.598(3) 1 d . U P B 1
Cl8 Cl 0.68306(19) 0.1669(2) 0.22605(14) 0.0828(9) Uani 0.598(3) 1 d D . P B 1
Cl7' Cl 0.7542(8) 0.3539(14) 0.2642(8) 0.120(2) Uani 0.402(3) 1 d . . P B 2
Cl8' Cl 0.7458(3) 0.1963(3) 0.2070(2) 0.0828(9) Uani 0.402(3) 1 d . . P B 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'
Pt Pt -1.7033 8.3905 '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
N7 M2 N17 91.28(14) . . ?
N7 M2 N12 88.31(14) . . ?
N17 M2 N12 174.68(14) . . ?
N7 M2 N2 175.09(14) . . ?
N17 M2 N2 88.96(15) . . ?
N12 M2 N2 91.01(15) . . ?
N7 M2 Co3 87.55(10) . . ?
N17 M2 Co3 85.94(10) . . ?
N12 M2 Co3 88.75(10) . . ?
N2 M2 Co3 87.58(10) . . ?
N7 M2 Co1 93.17(10) . . ?
N17 M2 Co1 91.32(10) . . ?
N12 M2 Co1 94.00(10) . . ?
N2 M2 Co1 91.72(10) . . ?
Co3 M2 Co1 177.18(2) . . ?
N9 M4 N19 91.43(15) . . ?
N9 M4 N14 89.07(14) . . ?
N19 M4 N14 177.48(14) . . ?
N9 M4 N4 177.60(14) . . ?
N19 M4 N4 88.93(15) . . ?
N14 M4 N4 90.47(15) . . ?
N9 M4 Co3 90.12(10) . . ?
N19 M4 Co3 91.22(11) . . ?
N14 M4 Co3 86.31(10) . . ?
N4 M4 Co3 87.50(10) . . ?
N9 M4 Co5 92.75(10) . . ?
N19 M4 Co5 92.49(11) . . ?
N14 M4 Co5 89.95(10) . . ?
N4 M4 Co5 89.60(10) . . ?
Co3 M4 Co5 175.24(3) . . ?
N7 M4' N17 91.28(14) . . ?
N7 M4' N12 88.31(14) . . ?
N17 M4' N12 174.68(14) . . ?
N7 M4' N2 175.09(14) . . ?
N17 M4' N2 88.96(15) . . ?
N12 M4' N2 91.01(15) . . ?
N7 M4' Co3 87.55(10) . . ?
N17 M4' Co3 85.94(10) . . ?
N12 M4' Co3 88.75(10) . . ?
N2 M4' Co3 87.58(10) . . ?
N7 M4' Co1 93.17(10) . . ?
N17 M4' Co1 91.32(10) . . ?
N12 M4' Co1 94.00(10) . . ?
N2 M4' Co1 91.72(10) . . ?
Co3 M4' Co1 177.18(2) . . ?
N9 M2' N19 91.43(15) . . ?
N9 M2' N14 89.07(14) . . ?
N19 M2' N14 177.48(14) . . ?
N9 M2' N4 177.60(14) . . ?
N19 M2' N4 88.93(15) . . ?
N14 M2' N4 90.47(15) . . ?
N9 M2' Co3 90.12(10) . . ?
N19 M2' Co3 91.22(11) . . ?
N14 M2' Co3 86.31(10) . . ?
N4 M2' Co3 87.50(10) . . ?
N9 M2' Co5 92.75(10) . . ?
N19 M2' Co5 92.49(11) . . ?
N14 M2' Co5 89.95(10) . . ?
N4 M2' Co5 89.60(10) . . ?
Co3 M2' Co5 175.24(3) . . ?
N6 Co1 N1 164.40(14) . . ?
N6 Co1 N16 90.15(13) . . ?
N1 Co1 N16 85.63(13) . . ?
N6 Co1 N11 86.66(14) . . ?
N1 Co1 N11 92.94(14) . . ?
N16 Co1 N11 162.77(13) . . ?
N6 Co1 Cl1 98.53(10) . . ?
N1 Co1 Cl1 96.93(10) . . ?
N16 Co1 Cl1 98.26(10) . . ?
N11 Co1 Cl1 98.95(10) . . ?
N6 Co1 M2 81.38(10) . . ?
N1 Co1 M2 83.19(10) . . ?
N16 Co1 M2 82.75(9) . . ?
N11 Co1 M2 80.04(10) . . ?
Cl1 Co1 M2 178.99(4) . . ?
N6 Co1 M4' 81.38(10) . . ?
N1 Co1 M4' 83.19(10) . . ?
N16 Co1 M4' 82.75(9) . . ?
N11 Co1 M4' 80.04(10) . . ?
Cl1 Co1 M4' 178.99(4) . . ?
N3 Co3 N13 91.71(14) . . ?
N3 Co3 N18 89.18(14) . . ?
N13 Co3 N18 179.09(14) . . ?
N3 Co3 N8 179.20(14) . . ?
N13 Co3 N8 88.26(14) . . ?
N18 Co3 N8 90.84(14) . . ?
N3 Co3 M4 91.68(10) . . ?
N13 Co3 M4 92.32(10) . . ?
N18 Co3 M4 87.83(10) . . ?
N8 Co3 M4 89.12(10) . . ?
N3 Co3 M2' 91.68(10) . . ?
N13 Co3 M2' 92.32(10) . . ?
N18 Co3 M2' 87.83(10) . . ?
N8 Co3 M2' 89.12(10) . . ?
N3 Co3 M4' 89.33(10) . . ?
N13 Co3 M4' 88.60(10) . . ?
N18 Co3 M4' 91.24(10) . . ?
N8 Co3 M4' 89.87(10) . . ?
M2' Co3 M4' 178.62(3) . . ?
N3 Co3 M2 89.33(10) . . ?
N13 Co3 M2 88.60(10) . . ?
N18 Co3 M2 91.24(10) . . ?
N8 Co3 M2 89.87(10) . . ?
M4 Co3 M2 178.62(3) . . ?
N15 Co5 N5 88.36(14) . . ?
N15 Co5 N20 168.80(14) . . ?
N5 Co5 N20 87.50(14) . . ?
N15 Co5 N10 91.08(14) . . ?
N5 Co5 N10 169.95(14) . . ?
N20 Co5 N10 91.18(14) . . ?
N15 Co5 M4 85.26(10) . . ?
N5 Co5 M4 86.38(10) . . ?
N20 Co5 M4 84.10(10) . . ?
N10 Co5 M4 83.57(10) . . ?
N15 Co5 M2' 85.26(10) . . ?
N5 Co5 M2' 86.38(10) . . ?
N20 Co5 M2' 84.10(10) . . ?
N10 Co5 M2' 83.57(10) . . ?
N15 Co5 Cl2 94.06(11) . . ?
N5 Co5 Cl2 95.25(10) . . ?
N20 Co5 Cl2 96.68(10) . . ?
N10 Co5 Cl2 94.80(10) . . ?
M4 Co5 Cl2 178.21(4) . . ?
M2' Co5 Cl2 178.21(4) . . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Co1 119.1(3) . . ?
C5 N1 Co1 123.2(3) . . ?
C5 N2 C6 122.8(4) . . ?
C5 N2 M4' 119.1(3) . . ?
C6 N2 M4' 118.0(3) . . ?
C5 N2 M2 119.1(3) . . ?
C6 N2 M2 118.0(3) . . ?
C6 N3 C10 120.8(4) . . ?
C6 N3 Co3 121.7(3) . . ?
C10 N3 Co3 117.4(3) . . ?
C10 N4 C11 122.4(4) . . ?
C10 N4 M2' 121.1(3) . . ?
C11 N4 M2' 116.2(3) . . ?
C10 N4 M4 121.1(3) . . ?
C11 N4 M4 116.2(3) . . ?
C15 N5 C11 118.4(4) . . ?
C15 N5 Co5 121.2(3) . . ?
C11 N5 Co5 120.3(3) . . ?
C16 N6 C20 118.4(4) . . ?
C16 N6 Co1 117.1(3) . . ?
C20 N6 Co1 124.5(3) . . ?
C20 N7 C21 124.1(3) . . ?
C20 N7 M4' 117.8(3) . . ?
C21 N7 M4' 118.1(3) . . ?
C20 N7 M2 117.8(3) . . ?
C21 N7 M2 118.1(3) . . ?
C25 N8 C21 120.0(3) . . ?
C25 N8 Co3 119.1(3) . . ?
C21 N8 Co3 120.7(3) . . ?
C26 N9 C25 123.8(4) . . ?
C26 N9 M4 115.1(3) . . ?
C25 N9 M4 119.7(3) . . ?
C26 N9 M2' 115.1(3) . . ?
C25 N9 M2' 119.7(3) . . ?
C30 N10 C26 118.0(4) . . ?
C30 N10 Co5 119.7(3) . . ?
C26 N10 Co5 122.1(3) . . ?
C31 N11 C35 118.2(4) . . ?
C31 N11 Co1 115.7(3) . . ?
C35 N11 Co1 125.0(3) . . ?
C35 N12 C36 124.3(4) . . ?
C35 N12 M4' 115.5(3) . . ?
C36 N12 M4' 118.9(3) . . ?
C35 N12 M2 115.5(3) . . ?
C36 N12 M2 118.9(3) . . ?
C40 N13 C36 121.0(4) . . ?
C40 N13 Co3 116.9(3) . . ?
C36 N13 Co3 121.8(3) . . ?
C41 N14 C40 123.4(3) . . ?
C41 N14 M4 115.9(3) . . ?
C40 N14 M4 120.4(3) . . ?
C41 N14 M2' 115.9(3) . . ?
C40 N14 M2' 120.4(3) . . ?
C45 N15 C41 118.6(4) . . ?
C45 N15 Co5 120.7(3) . . ?
C41 N15 Co5 120.2(3) . . ?
C50 N16 C46 117.8(4) . . ?
C50 N16 Co1 122.2(3) . . ?
C46 N16 Co1 118.3(3) . . ?
C51 N17 C50 121.7(4) . . ?
C51 N17 M2 121.1(3) . . ?
C50 N17 M2 115.9(3) . . ?
C51 N17 M4' 121.1(3) . . ?
C50 N17 M4' 115.9(3) . . ?
C51 N18 C55 120.0(3) . . ?
C51 N18 Co3 118.7(3) . . ?
C55 N18 Co3 121.3(3) . . ?
C56 N19 C55 125.4(4) . . ?
C56 N19 M4 116.4(3) . . ?
C55 N19 M4 118.1(3) . . ?
C56 N19 M2' 116.4(3) . . ?
C55 N19 M2' 118.1(3) . . ?
C60 N20 C56 119.3(4) . . ?
C60 N20 Co5 119.4(3) . . ?
C56 N20 Co5 121.1(3) . . ?
N1 C1 C2 124.4(5) . . ?
C3 C2 C1 117.8(4) . . ?
C2 C3 C4 119.6(5) . . ?
C3 C4 C5 120.6(4) . . ?
N1 C5 N2 116.4(4) . . ?
N1 C5 C4 119.8(4) . . ?
N2 C5 C4 123.6(4) . . ?
N3 C6 N2 115.7(4) . . ?
N3 C6 C7 120.0(4) . . ?
N2 C6 C7 124.2(4) . . ?
C8 C7 C6 119.4(4) . . ?
C7 C8 C9 120.8(4) . . ?
C8 C9 C10 119.3(4) . . ?
N4 C10 N3 114.9(4) . . ?
N4 C10 C9 125.6(4) . . ?
N3 C10 C9 119.4(4) . . ?
N5 C11 N4 114.4(4) . . ?
N5 C11 C12 120.0(4) . . ?
N4 C11 C12 125.5(4) . . ?
C13 C12 C11 120.1(4) . . ?
C12 C13 C14 119.3(4) . . ?
C15 C14 C13 119.0(4) . . ?
N5 C15 C14 123.3(4) . . ?
N6 C16 C17 124.3(4) . . ?
C16 C17 C18 117.8(4) . . ?
C19 C18 C17 119.6(4) . . ?
C18 C19 C20 119.8(4) . . ?
N6 C20 N7 116.1(4) . . ?
N6 C20 C19 120.0(4) . . ?
N7 C20 C19 123.7(4) . . ?
N8 C21 N7 115.7(4) . . ?
N8 C21 C22 120.4(4) . . ?
N7 C21 C22 123.7(4) . . ?
C23 C22 C21 118.7(4) . . ?
C24 C23 C22 120.9(4) . . ?
C23 C24 C25 119.4(4) . . ?
N8 C25 N9 114.7(4) . . ?
N8 C25 C24 120.2(4) . . ?
N9 C25 C24 125.0(4) . . ?
N10 C26 N9 114.3(4) . . ?
N10 C26 C27 119.9(4) . . ?
N9 C26 C27 125.5(4) . . ?
C28 C27 C26 120.6(4) . . ?
C27 C28 C29 119.0(5) . . ?
C30 C29 C28 118.1(4) . . ?
N10 C30 C29 124.4(4) . . ?
N11 C31 C32 123.7(5) . . ?
C31 C32 C33 118.2(5) . . ?
C34 C33 C32 119.1(5) . . ?
C33 C34 C35 120.7(5) . . ?
N11 C35 N12 114.8(4) . . ?
N11 C35 C34 120.0(4) . . ?
N12 C35 C34 125.0(4) . . ?
N13 C36 N12 115.9(4) . . ?
N13 C36 C37 119.0(4) . . ?
N12 C36 C37 125.0(4) . . ?
C38 C37 C36 120.1(4) . . ?
C39 C38 C37 121.0(4) . . ?
C38 C39 C40 118.5(4) . . ?
N13 C40 N14 114.4(4) . . ?
N13 C40 C39 120.4(4) . . ?
N14 C40 C39 125.0(4) . . ?
N14 C41 N15 114.7(4) . . ?
N14 C41 C42 125.6(4) . . ?
N15 C41 C42 119.3(4) . . ?
C43 C42 C41 120.2(4) . . ?
C42 C43 C44 119.1(4) . . ?
C45 C44 C43 118.9(4) . . ?
N15 C45 C44 122.8(4) . . ?
N16 C46 C47 124.1(4) . . ?
C46 C47 C48 117.9(4) . . ?
C49 C48 C47 119.1(4) . . ?
C48 C49 C50 119.8(4) . . ?
N16 C50 N17 115.6(4) . . ?
N16 C50 C49 120.8(4) . . ?
N17 C50 C49 123.2(4) . . ?
N18 C51 N17 116.4(4) . . ?
N18 C51 C52 120.3(4) . . ?
N17 C51 C52 123.3(4) . . ?
C53 C52 C51 118.9(4) . . ?
C52 C53 C54 121.1(4) . . ?
C53 C54 C55 119.2(4) . . ?
N18 C55 N19 113.6(4) . . ?
N18 C55 C54 120.5(4) . . ?
N19 C55 C54 125.6(4) . . ?
N20 C56 N19 115.0(4) . . ?
N20 C56 C57 119.3(4) . . ?
N19 C56 C57 125.6(4) . . ?
C58 C57 C56 120.6(4) . . ?
C57 C58 C59 119.2(4) . . ?
C60 C59 C58 118.6(4) . . ?
N20 C60 C59 122.8(4) . . ?
Cl4 C61 Cl3 112.2(4) . . ?
Cl5 C62 Cl6 111.8(3) . . ?
Cl8' C63 Cl7' 104.5(8) . . ?
Cl7 C63 Cl8 114.1(4) . . ?
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
M2 N7 1.995(3) . ?
M2 N17 1.996(3) . ?
M2 N12 1.996(4) . ?
M2 N2 2.000(3) . ?
M2 Co3 2.3413(6) . ?
M2 Co1 2.4385(6) . ?
M4 N9 1.895(3) . ?
M4 N19 1.905(3) . ?
M4 N14 1.926(3) . ?
M4 N4 1.927(3) . ?
M4 Co3 2.2418(7) . ?
M4 Co5 2.2659(7) . ?
M4' N7 1.995(3) . ?
M4' N17 1.996(3) . ?
M4' N12 1.996(4) . ?
M4' N2 2.000(3) . ?
M4' Co3 2.3413(6) . ?
M4' Co1 2.4385(6) . ?
M2' N9 1.895(3) . ?
M2' N19 1.905(3) . ?
M2' N14 1.926(3) . ?
M2' N4 1.927(3) . ?
M2' Co3 2.2418(7) . ?
M2' Co5 2.2659(7) . ?
Co1 N6 2.146(4) . ?
Co1 N1 2.147(4) . ?
Co1 N16 2.161(4) . ?
Co1 N11 2.185(4) . ?
Co1 Cl1 2.3748(12) . ?
Co3 N3 1.941(3) . ?
Co3 N13 1.945(3) . ?
Co3 N18 1.954(3) . ?
Co3 N8 1.955(3) . ?
Co5 N15 1.962(4) . ?
Co5 N5 1.967(4) . ?
Co5 N20 1.987(3) . ?
Co5 N10 1.996(4) . ?
Co5 Cl2 2.4260(12) . ?
N1 C1 1.348(6) . ?
N1 C5 1.363(6) . ?
N2 C5 1.371(5) . ?
N2 C6 1.385(5) . ?
N3 C6 1.366(5) . ?
N3 C10 1.381(5) . ?
N4 C10 1.364(5) . ?
N4 C11 1.370(5) . ?
N5 C15 1.356(5) . ?
N5 C11 1.370(5) . ?
N6 C16 1.341(6) . ?
N6 C20 1.362(5) . ?
N7 C20 1.386(5) . ?
N7 C21 1.389(5) . ?
N8 C25 1.371(5) . ?
N8 C21 1.376(5) . ?
N9 C26 1.371(5) . ?
N9 C25 1.383(5) . ?
N10 C30 1.353(5) . ?
N10 C26 1.366(5) . ?
N11 C31 1.355(6) . ?
N11 C35 1.372(6) . ?
N12 C35 1.374(5) . ?
N12 C36 1.385(5) . ?
N13 C40 1.370(5) . ?
N13 C36 1.375(5) . ?
N14 C41 1.363(5) . ?
N14 C40 1.376(5) . ?
N15 C45 1.355(5) . ?
N15 C41 1.371(5) . ?
N16 C50 1.357(5) . ?
N16 C46 1.358(6) . ?
N17 C51 1.379(5) . ?
N17 C50 1.382(5) . ?
N18 C51 1.372(5) . ?
N18 C55 1.378(5) . ?
N19 C56 1.373(5) . ?
N19 C55 1.378(5) . ?
N20 C60 1.352(5) . ?
N20 C56 1.361(5) . ?
C1 C2 1.381(7) . ?
C2 C3 1.368(7) . ?
C3 C4 1.371(6) . ?
C4 C5 1.406(6) . ?
C6 C7 1.408(6) . ?
C7 C8 1.369(6) . ?
C8 C9 1.387(6) . ?
C9 C10 1.404(6) . ?
C11 C12 1.406(6) . ?
C12 C13 1.368(6) . ?
C13 C14 1.391(7) . ?
C14 C15 1.358(7) . ?
C16 C17 1.375(6) . ?
C17 C18 1.387(7) . ?
C18 C19 1.377(6) . ?
C19 C20 1.412(6) . ?
C21 C22 1.397(6) . ?
C22 C23 1.385(6) . ?
C23 C24 1.373(6) . ?
C24 C25 1.395(6) . ?
C26 C27 1.397(6) . ?
C27 C28 1.381(6) . ?
C28 C29 1.388(7) . ?
C29 C30 1.361(7) . ?
C31 C32 1.378(7) . ?
C32 C33 1.394(7) . ?
C33 C34 1.372(7) . ?
C34 C35 1.402(6) . ?
C36 C37 1.395(6) . ?
C37 C38 1.378(6) . ?
C38 C39 1.377(6) . ?
C39 C40 1.401(6) . ?
C41 C42 1.410(6) . ?
C42 C43 1.374(6) . ?
C43 C44 1.384(6) . ?
C44 C45 1.375(6) . ?
C46 C47 1.359(7) . ?
C47 C48 1.395(7) . ?
C48 C49 1.385(6) . ?
C49 C50 1.391(6) . ?
C51 C52 1.399(6) . ?
C52 C53 1.376(6) . ?
C53 C54 1.380(6) . ?
C54 C55 1.383(6) . ?
C56 C57 1.411(6) . ?
C57 C58 1.366(6) . ?
C58 C59 1.390(7) . ?
C59 C60 1.375(7) . ?
C61 Cl4 1.728(6) . ?
C61 Cl3 1.762(7) . ?
C62 Cl5 1.755(6) . ?
C62 Cl6 1.772(5) . ?
C63 Cl8' 1.720(8) . ?
C63 Cl7 1.742(13) . ?
C63 Cl7' 1.79(2) . ?
C63 Cl8 1.816(6) . ?
