#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:02:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179464 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/61/4336122.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_4336122
loop_
_publ_author_name
'Girijesh Kumar'
'Rajeev Gupta'
_publ_section_title
;
 Three-Dimensional {Co3+-Zn2+} and {Co3+-Cd2+} Networks Originated from
 Carboxylate-rich Building Blocks: Syntheses, Structures, and
 Heterogeneous Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10773
_journal_page_last               10787
_journal_paper_doi               10.1021/ic400536e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '2(C84 H44 Co2 N12 O30 Zn5), 2(O6 Zn), 27(O)'
_chemical_formula_sum            'C168 H88 Co4 N24 O99 Zn12'
_chemical_formula_weight         5046.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.586(5)
_cell_angle_beta                 105.969(5)
_cell_angle_gamma                117.000(5)
_cell_formula_units_Z            1
_cell_length_a                   16.082(5)
_cell_length_b                   17.074(5)
_cell_length_c                   27.878(5)
_cell_measurement_reflns_used    7168
_cell_measurement_temperature    150(2)
_cell_volume                     6427(3)
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_collection       'Xcalibur, Sapphire3'
_computing_data_reduction        'X-calibur S SAINT'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_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  0.0809
_diffrn_reflns_av_sigmaI/netI    0.1437
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.057
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1348
_refine_ls_number_reflns         20318
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1317P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2460
_reflns_number_gt                11639
_reflns_number_total             20318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400536e_si_002_1.cif
_cod_data_source_block           3
_cod_database_code               4336122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3370(6) -0.5766(6) 0.7964(4) 0.041(2) Uani 1 1 d .
C2 C 0.3116(6) -0.5112(6) 0.8159(4) 0.043(2) Uani 1 1 d .
C3 C 0.3067(8) -0.5064(7) 0.8653(4) 0.056(3) Uani 1 1 d .
H3 H 0.3204 -0.5444 0.8862 0.068 Uiso 1 1 calc R
C4 C 0.2818(8) -0.4464(7) 0.8835(4) 0.055(3) Uani 1 1 d .
H4 H 0.2719 -0.4482 0.9155 0.066 Uiso 1 1 calc R
C5 C 0.2711(6) -0.3842(6) 0.8567(4) 0.041(2) Uani 1 1 d .
C6 C 0.2720(9) -0.3924(7) 0.8085(4) 0.066(3) Uani 1 1 d .
H6 H 0.2584 -0.3540 0.7879 0.080 Uiso 1 1 calc R
C7 C 0.2917(8) -0.4540(8) 0.7880(4) 0.064(3) Uani 1 1 d .
H7 H 0.2916 -0.4571 0.7538 0.076 Uiso 1 1 calc R
C8 C 0.3282(7) -0.2420(7) 0.9040(4) 0.043(2) Uani 1 1 d .
C9 C 0.2970(6) -0.1852(5) 0.9257(3) 0.036(2) Uani 1 1 d .
C10 C 0.3576(7) -0.1019(7) 0.9574(4) 0.058(3) Uani 1 1 d .
H10 H 0.4273 -0.0752 0.9656 0.069 Uiso 1 1 calc R
C11 C 0.3167(8) -0.0564(7) 0.9774(5) 0.067(3) Uani 1 1 d .
H11 H 0.3577 0.0019 0.9981 0.080 Uiso 1 1 calc R
C12 C 0.2143(8) -0.0991(6) 0.9661(4) 0.053(3) Uani 1 1 d .
H12 H 0.1834 -0.0707 0.9786 0.063 Uiso 1 1 calc R
C13 C 0.1578(6) -0.1866(6) 0.9353(4) 0.041(2) Uani 1 1 d .
C14 C 0.0493(7) -0.2425(6) 0.9195(4) 0.045(2) Uani 1 1 d .
C15 C -0.0845(6) -0.3835(6) 0.8698(3) 0.034(2) Uani 1 1 d .
C16 C -0.1449(6) -0.3704(6) 0.8291(3) 0.039(2) Uani 1 1 d .
H16 H -0.1176 -0.3187 0.8150 0.046 Uiso 1 1 calc R
C17 C -0.2429(6) -0.4303(5) 0.8089(3) 0.035(2) Uani 1 1 d .
H17 H -0.2839 -0.4190 0.7816 0.042 Uiso 1 1 calc R
C18 C -0.2836(6) -0.5079(6) 0.8277(3) 0.034(2) Uani 1 1 d .
C19 C -0.2245(7) -0.5189(6) 0.8684(4) 0.048(2) Uani 1 1 d .
H19 H -0.2527 -0.5701 0.8828 0.057 Uiso 1 1 calc R
C20 C -0.1230(6) -0.4581(6) 0.8904(4) 0.048(3) Uani 1 1 d .
H20 H -0.0825 -0.4683 0.9185 0.058 Uiso 1 1 calc R
C21 C 0.6103(6) 0.4225(6) 0.8043(3) 0.0300(19) Uani 1 1 d .
C22 C 0.3284(7) -0.2375(6) 1.1404(3) 0.034(2) Uani 1 1 d .
C23 C 0.2753(6) -0.2764(6) 1.0871(3) 0.035(2) Uani 1 1 d .
C24 C 0.1721(6) -0.3212(6) 1.0674(3) 0.044(2) Uani 1 1 d .
H24 H 0.1349 -0.3232 1.0890 0.053 Uiso 1 1 calc R
C25 C 0.1239(6) -0.3627(6) 1.0167(3) 0.044(2) Uani 1 1 d .
H25 H 0.0539 -0.3889 1.0032 0.053 Uiso 1 1 calc R
C26 C 0.1755(6) -0.3667(6) 0.9857(3) 0.034(2) Uani 1 1 d .
C27 C 0.2785(6) -0.3238(6) 1.0046(3) 0.042(2) Uani 1 1 d .
H27 H 0.3159 -0.3233 0.9834 0.051 Uiso 1 1 calc R
C28 C 0.3243(6) -0.2819(6) 1.0557(3) 0.041(2) Uani 1 1 d .
H28 H 0.3943 -0.2555 1.0694 0.049 Uiso 1 1 calc R
C29 C 0.0812(6) -0.4951(6) 0.9193(3) 0.036(2) Uani 1 1 d .
C30 C 0.0306(6) -0.5234(5) 0.8616(3) 0.034(2) Uani 1 1 d .
C31 C -0.0260(7) -0.6105(6) 0.8338(4) 0.047(2) Uani 1 1 d .
H31 H -0.0370 -0.6608 0.8497 0.056 Uiso 1 1 calc R
C32 C -0.0650(7) -0.6201(6) 0.7825(4) 0.050(3) Uani 1 1 d .
H32 H -0.1075 -0.6791 0.7627 0.060 Uiso 1 1 calc R
C33 C -0.0462(7) -0.5492(6) 0.7580(4) 0.047(2) Uani 1 1 d .
H33 H -0.0721 -0.5578 0.7220 0.057 Uiso 1 1 calc R
C34 C 0.0133(6) -0.4636(5) 0.7889(3) 0.0302(19) Uani 1 1 d .
C35 C 0.0465(6) -0.3764(5) 0.7726(3) 0.034(2) Uani 1 1 d .
C36 C 0.1432(5) -0.2165(5) 0.8052(3) 0.0293(19) Uani 1 1 d .
C37 C 0.0992(6) -0.1656(5) 0.8099(4) 0.038(2) Uani 1 1 d .
H37 H 0.0362 -0.1915 0.8143 0.045 Uiso 1 1 calc R
C38 C 0.1479(7) -0.0767(6) 0.8081(4) 0.047(2) Uani 1 1 d .
H38 H 0.1178 -0.0409 0.8112 0.056 Uiso 1 1 calc R
C39 C 0.2377(5) -0.0381(5) 0.8020(3) 0.0272(18) Uani 1 1 d .
C40 C 0.2805(6) -0.0897(6) 0.7953(4) 0.041(2) Uani 1 1 d .
H40 H 0.3420 -0.0636 0.7892 0.049 Uiso 1 1 calc R
C41 C 0.2335(6) -0.1803(6) 0.7974(4) 0.041(2) Uani 1 1 d .
H41 H 0.2628 -0.2165 0.7935 0.049 Uiso 1 1 calc R
C42 C 0.2893(7) 0.0601(6) 0.8009(4) 0.042(2) Uani 1 1 d .
C43 C 0.4203(6) 0.3267(6) 0.6457(3) 0.041(2) Uani 1 1 d .
C44 C 0.4133(6) 0.3263(6) 0.5904(3) 0.034(2) Uani 1 1 d .
C45 C 0.4143(6) 0.2580(6) 0.5631(4) 0.042(2) Uani 1 1 d .
H45 H 0.4194 0.2117 0.5791 0.050 Uiso 1 1 calc R
C46 C 0.4082(7) 0.2558(6) 0.5129(3) 0.041(2) Uani 1 1 d .
H46 H 0.4053 0.2064 0.4939 0.049 Uiso 1 1 calc R
C47 C 0.4061(6) 0.3265(5) 0.4895(3) 0.0316(19) Uani 1 1 d .
C48 C 0.4073(6) 0.3959(6) 0.5178(3) 0.037(2) Uani 1 1 d .
H48 H 0.4059 0.4443 0.5028 0.045 Uiso 1 1 calc R
C49 C 0.4108(6) 0.3954(6) 0.5685(3) 0.040(2) Uani 1 1 d .
H49 H 0.4113 0.4432 0.5876 0.048 Uiso 1 1 calc R
C50 C 0.4673(6) 0.3607(6) 0.4199(3) 0.034(2) Uani 1 1 d .
C51 C 0.4307(5) 0.3455(5) 0.3632(3) 0.0276(18) Uani 1 1 d .
C52 C 0.4863(7) 0.3754(7) 0.3311(4) 0.057(3) Uani 1 1 d .
H52 H 0.5557 0.4144 0.3448 0.069 Uiso 1 1 calc R
C53 C 0.4398(8) 0.3481(8) 0.2795(4) 0.063(3) Uani 1 1 d .
H53 H 0.4776 0.3661 0.2572 0.076 Uiso 1 1 calc R
C54 C 0.3398(7) 0.2953(7) 0.2599(4) 0.055(3) Uani 1 1 d .
H54 H 0.3078 0.2786 0.2241 0.066 Uiso 1 1 calc R
C55 C 0.2846(6) 0.2660(6) 0.2920(3) 0.035(2) Uani 1 1 d .
C56 C 0.1779(6) 0.2101(6) 0.2811(4) 0.043(2) Uani 1 1 d .
C57 C 0.0495(6) 0.1484(6) 0.3194(3) 0.039(2) Uani 1 1 d .
C58 C 0.0101(7) 0.0569(7) 0.3177(4) 0.058(3) Uani 1 1 d .
H58 H 0.0473 0.0279 0.3148 0.070 Uiso 1 1 calc R
C59 C -0.0841(7) 0.0087(7) 0.3201(4) 0.058(3) Uani 1 1 d .
H59 H -0.1116 -0.0541 0.3187 0.070 Uiso 1 1 calc R
C60 C -0.1386(6) 0.0490(6) 0.3246(3) 0.042(2) Uani 1 1 d .
C61 C 0.7566(8) 0.9956(8) 0.3240(4) 0.060(3) Uani 1 1 d .
C62 C -0.0995(7) 0.1406(7) 0.3251(4) 0.052(3) Uani 1 1 d .
H62 H -0.1384 0.1684 0.3269 0.063 Uiso 1 1 calc R
C63 C -0.0068(7) 0.1912(6) 0.3230(4) 0.047(2) Uani 1 1 d .
H63 H 0.0196 0.2538 0.3240 0.057 Uiso 1 1 calc R
C64 C 0.4024(8) 0.9562(7) 0.2864(4) 0.045(3) Uani 1 1 d .
C65 C 0.3676(7) 0.0135(7) 0.3079(4) 0.045(2) Uani 1 1 d .
C66 C 0.2678(8) -0.0174(8) 0.2968(5) 0.078(4) Uani 1 1 d .
H66 H 0.2225 -0.0715 0.2726 0.094 Uiso 1 1 calc R
C67 C 0.2318(8) 0.0261(9) 0.3191(5) 0.093(5) Uani 1 1 d .
H67 H 0.1628 0.0064 0.3079 0.112 Uiso 1 1 calc R
C68 C 0.2977(6) 0.1018(6) 0.3597(4) 0.039(2) Uani 1 1 d .
C69 C 0.3976(7) 0.1342(6) 0.3701(4) 0.043(2) Uani 1 1 d .
H69 H 0.4431 0.1872 0.3951 0.052 Uiso 1 1 calc R
C70 C 0.4335(7) 0.0910(7) 0.3449(5) 0.057(3) Uani 1 1 d .
H70 H 0.5028 0.1143 0.3529 0.068 Uiso 1 1 calc R
C71 C 0.2169(7) 0.0914(6) 0.4180(4) 0.054(3) Uani 1 1 d .
C72 C 0.1712(7) 0.1334(7) 0.4434(4) 0.047(2) Uani 1 1 d .
C73 C 0.1195(9) 0.0998(7) 0.4750(5) 0.076(4) Uani 1 1 d .
H73 H 0.1059 0.0426 0.4830 0.091 Uiso 1 1 calc R
C74 C 0.0875(10) 0.1508(8) 0.4951(5) 0.086(4) Uani 1 1 d .
H74 H 0.0536 0.1297 0.5188 0.103 Uiso 1 1 calc R
C75 C 0.1026(8) 0.2312(7) 0.4822(4) 0.060(3) Uani 1 1 d .
H75 H 0.0797 0.2663 0.4961 0.072 Uiso 1 1 calc R
C76 C 0.1532(6) 0.2593(6) 0.4478(3) 0.037(2) Uani 1 1 d .
C77 C 0.1786(6) 0.3451(5) 0.4288(4) 0.036(2) Uani 1 1 d .
C78 C 0.2575(6) 0.4337(5) 0.3769(3) 0.0294(19) Uani 1 1 d .
C79 C 0.3222(6) 0.5191(6) 0.4103(4) 0.045(2) Uani 1 1 d .
H79 H 0.3532 0.5231 0.4453 0.054 Uiso 1 1 calc R
C80 C 0.3386(6) 0.5953(6) 0.3908(3) 0.040(2) Uani 1 1 d .
H80 H 0.3763 0.6520 0.4134 0.048 Uiso 1 1 calc R
C81 C 0.3026(6) 0.5922(5) 0.3402(3) 0.034(2) Uani 1 1 d .
C82 C 0.2449(7) 0.5092(6) 0.3065(3) 0.042(2) Uani 1 1 d .
H82 H 0.2202 0.5064 0.2710 0.050 Uiso 1 1 calc R
C83 C 0.2239(6) 0.4307(6) 0.3255(3) 0.041(2) Uani 1 1 d .
H83 H 0.1859 0.3743 0.3026 0.049 Uiso 1 1 calc R
C84 C 0.3252(7) 0.6767(7) 0.3202(4) 0.043(2) Uani 1 1 d .
N1 N 0.2517(5) -0.3217(5) 0.8784(3) 0.0345(17) Uani 1 1 d .
N2 N 0.2015(5) -0.2248(4) 0.9176(3) 0.0292(16) Uani 1 1 d .
N3 N 0.0177(4) -0.3215(4) 0.8909(3) 0.0281(15) Uani 1 1 d .
N4 N 0.0984(5) -0.3084(4) 0.8116(3) 0.0314(16) Uani 1 1 d .
N5 N 0.0469(4) -0.4547(4) 0.8385(3) 0.0267(15) Uani 1 1 d .
N6 N 0.1251(5) -0.4077(4) 0.9320(3) 0.0358(17) Uani 1 1 d .
N7 N 0.3904(5) 0.3202(4) 0.4376(2) 0.0313(16) Uani 1 1 d .
N8 N 0.3330(5) 0.2942(4) 0.3433(3) 0.0323(16) Uani 1 1 d .
N9 N 0.1510(5) 0.2011(5) 0.3220(3) 0.0362(17) Uani 1 1 d .
N10 N 0.2293(4) 0.3538(4) 0.3971(2) 0.0297(16) Uani 1 1 d .
N11 N 0.1851(5) 0.2100(5) 0.4298(3) 0.0375(18) Uani 1 1 d .
N12 N 0.2606(5) 0.1409(5) 0.3882(3) 0.0355(17) Uani 1 1 d .
O1 O 0.4161(5) -0.2175(5) 0.9086(3) 0.070(2) Uani 1 1 d .
O2 O -0.0069(5) -0.2177(5) 0.9307(3) 0.071(2) Uani 1 1 d .
O1W O 0.1578(6) 0.2137(7) 0.7512(4) 0.098(3) Uani 1 1 d .
O3 O 0.0269(5) -0.3710(4) 0.7265(2) 0.0503(17) Uani 1 1 d .
O2W O 0.2346(7) 0.2325(5) 0.8671(3) 0.085(3) Uani 1 1 d .
O4 O 0.0754(5) -0.5529(4) 0.9461(2) 0.0506(17) Uani 1 1 d .
O3W O 0.5457(5) 0.9018(5) 0.3760(3) 0.064(2) Uani 1 1 d .
O5 O 0.3477(5) -0.5735(4) 0.7531(3) 0.0508(17) Uani 1 1 d .
O4W O 0.1835(12) -0.4127(11) 0.5883(7) 0.200(3) Uani 1 1 d .
O6 O 0.3512(5) -0.6276(4) 0.8238(3) 0.0535(17) Uani 1 1 d .
O5W O -0.0111(12) -0.5419(11) 0.5467(7) 0.200(3) Uani 1 1 d .
O7 O 0.5534(4) 0.4475(4) 0.7762(3) 0.0515(18) Uani 1 1 d .
O6W O -0.0556(12) -0.4725(11) 0.6310(7) 0.200(3) Uani 1 1 d .
O8 O 0.5857(4) 0.3464(4) 0.8138(3) 0.0461(16) Uani 1 1 d .
O7W O 0.0975(12) -0.5368(11) 0.6524(7) 0.200(3) Uani 1 1 d .
O9 O 0.4210(4) -0.1898(4) 1.1564(2) 0.0409(15) Uani 1 1 d .
O8W O 0.1573(9) -0.3413(10) 0.6750(5) 0.166(5) Uani 1 1 d .
O10 O 0.2781(4) -0.2556(4) 1.1711(2) 0.0442(15) Uani 1 1 d .
O9W O 0.0410(9) -0.3518(9) 0.5660(6) 0.166(6) Uani 1 1 d .
O11 O 0.3760(4) 0.0926(4) 0.7962(2) 0.0410(15) Uani 1 1 d .
O10W O 0.3950(7) 0.1412(6) 0.9253(4) 0.105(3) Uani 1 1 d .
O12 O 0.2461(4) 0.1031(4) 0.8055(3) 0.0484(17) Uani 1 1 d .
O11W O 0.5063(7) -0.0559(6) 1.0992(4) 0.111(3) Uani 1 1 d .
O13 O 0.3615(4) 0.2449(4) 0.7550(2) 0.0327(13) Uani 1 1 d .
O12W O 0.5520(8) 0.4320(7) 0.9219(5) 0.135(4) Uani 1 1 d .
O14 O 0.4370(4) 0.2607(4) 0.8642(2) 0.0455(16) Uani 1 1 d .
O13W O 0.5809(9) 0.5839(10) 0.8601(6) 0.184(6) Uani 1 1 d .
O15 O 0.1200(5) 0.1753(5) 0.2351(3) 0.067(2) Uani 1 1 d .
O14W O 0.1863(11) 0.0838(9) 0.9137(6) 0.172(6) Uani 1 1 d .
O16 O 0.5543(4) 0.4004(4) 0.4459(2) 0.0494(17) Uani 1 1 d .
O15W O 0.0000 0.0000 1.0000 0.200(3) Uani 1 2 d S
O17 O 0.2110(6) 0.0179(5) 0.4271(4) 0.082(3) Uani 1 1 d .
O16W O -0.2082(8) -0.3046(8) 0.9293(5) 0.149(5) Uani 1 1 d .
O18 O 0.1497(5) 0.3979(4) 0.4412(3) 0.0487(17) Uani 1 1 d .
O17W O 0.2525(8) -0.5464(8) 1.0122(5) 0.136(4) Uani 1 1 d .
O19 O 0.3893(5) 0.3720(5) 0.6642(2) 0.0559(18) Uani 1 1 d .
O18W O 0.3572(8) -0.0388(7) 0.4487(4) 0.118(3) Uani 1 1 d .
O20 O 0.4564(6) 0.2859(5) 0.6696(3) 0.072(2) Uani 1 1 d U
O19W O 0.7673(11) 0.5808(13) 0.3658(7) 0.226(9) Uani 1 1 d .
O21 O 0.7065(5) 1.0328(5) 0.3233(3) 0.071(2) Uani 1 1 d .
O20W O 0.5547(10) 1.0273(8) 0.4440(4) 0.146(4) Uani 1 1 d .
O22 O 0.7233(5) 0.9135(6) 0.3246(3) 0.071(2) Uani 1 1 d .
O21W O 0.2994(12) 0.7843(11) 0.4234(7) 0.200(3) Uani 1 1 d .
O23 O 0.2996(4) 0.6682(4) 0.2723(2) 0.0446(16) Uani 1 1 d .
O22W O 0.7505(7) 0.5072(8) 0.4549(5) 0.139(4) Uani 1 1 d .
O24 O 0.3685(5) 0.7488(5) 0.3502(3) 0.063(2) Uani 1 1 d .
O23W O 0.3295(12) -0.1918(11) 0.6878(7) 0.200(3) Uani 1 1 d .
O25 O 0.4949(5) 0.9930(4) 0.2926(3) 0.0582(19) Uani 1 1 d .
O26 O 0.3375(5) 0.8763(5) 0.2658(3) 0.0574(19) Uani 1 1 d .
O27 O 0.4970(4) 0.8134(3) 0.2674(2) 0.0303(13) Uani 1 1 d .
Co1 Co 0.12351(8) -0.33952(7) 0.87833(4) 0.0284(3) Uani 1 1 d .
Co2 Co 0.25804(7) 0.25439(7) 0.38569(4) 0.0287(3) Uani 1 1 d .
Zn1 Zn 0.41551(7) 0.36207(6) 0.73604(4) 0.0316(3) Uani 1 1 d .
Zn2 Zn 0.47203(6) 0.21738(6) 0.79810(4) 0.0297(2) Uani 1 1 d .
Zn3 Zn 0.28991(7) 0.23499(7) 0.80717(4) 0.0425(3) Uani 1 1 d .
Zn4 Zn 0.35300(6) 0.77531(6) 0.24348(4) 0.0298(2) Uani 1 1 d .
Zn5 Zn 0.57437(7) 0.93078(7) 0.31092(4) 0.0415(3) Uani 1 1 d .
Zn6 Zn 0.0716(2) -0.4424(2) 0.60934(11) 0.1537(9) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O6 C1 O5 123.8(8) . .
O6 C1 C2 119.2(9) . .
O5 C1 C2 116.9(8) . .
C7 C2 C3 117.0(9) . .
C7 C2 C1 123.5(9) . .
C3 C2 C1 119.5(8) . .
C4 C3 C2 119.9(8) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 122.0(9) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C6 C5 C4 116.8(9) . .
C6 C5 N1 123.6(8) . .
C4 C5 N1 119.4(9) . .
C5 C6 C7 122.7(9) . .
C5 C6 H6 118.7 . .
C7 C6 H6 118.7 . .
C2 C7 C6 121.1(10) . .
C2 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
O1 C8 N1 124.9(9) . .
O1 C8 C9 123.1(9) . .
N1 C8 C9 112.0(7) . .
N2 C9 C10 119.6(8) . .
N2 C9 C8 113.2(7) . .
C10 C9 C8 126.8(9) . .
C9 C10 C11 120.4(9) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 118.3(9) . .
C12 C11 H11 120.9 . .
C10 C11 H11 120.9 . .
C11 C12 C13 117.6(9) . .
C11 C12 H12 121.2 . .
C13 C12 H12 121.2 . .
N2 C13 C12 120.6(8) . .
N2 C13 C14 113.8(8) . .
C12 C13 C14 125.6(9) . .
O2 C14 N3 124.1(9) . .
O2 C14 C13 124.2(9) . .
N3 C14 C13 111.7(8) . .
C20 C15 C16 120.0(8) . .
C20 C15 N3 118.8(8) . .
C16 C15 N3 121.2(8) . .
C17 C16 C15 121.0(8) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 120.5(8) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C19 C18 C17 118.0(8) . .
C19 C18 C21 120.3(8) . 1_445
C17 C18 C21 121.7(8) . 1_445
C18 C19 C20 122.8(8) . .
C18 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C15 C20 C19 117.6(8) . .
C15 C20 H20 121.2 . .
C19 C20 H20 121.2 . .
O8 C21 O7 126.2(7) . .
O8 C21 C18 117.6(8) . 1_665
O7 C21 C18 116.2(8) . 1_665
O9 C22 O10 121.4(8) . .
O9 C22 C23 120.8(8) . .
O10 C22 C23 117.7(8) . .
C28 C23 C24 117.3(8) . .
C28 C23 C22 119.9(7) . .
C24 C23 C22 122.0(8) . .
C25 C24 C23 120.2(8) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 C24 121.0(8) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 119.7(8) . .
C25 C26 N6 121.0(7) . .
C27 C26 N6 119.1(7) . .
C26 C27 C28 117.5(8) . .
C26 C27 H27 121.2 . .
C28 C27 H27 121.2 . .
C23 C28 C27 124.0(8) . .
C23 C28 H28 118.0 . .
C27 C28 H28 118.0 . .
O4 C29 N6 130.7(9) . .
O4 C29 C30 120.3(8) . .
N6 C29 C30 109.0(7) . .
N5 C30 C31 120.6(8) . .
N5 C30 C29 113.0(7) . .
C31 C30 C29 126.3(8) . .
C32 C31 C30 116.3(9) . .
C32 C31 H31 121.8 . .
C30 C31 H31 121.8 . .
C31 C32 C33 123.5(9) . .
C31 C32 H32 118.3 . .
C33 C32 H32 118.3 . .
C32 C33 C34 116.3(9) . .
C32 C33 H33 121.8 . .
C34 C33 H33 121.8 . .
N5 C34 C33 119.9(8) . .
N5 C34 C35 112.5(7) . .
C33 C34 C35 127.6(8) . .
O3 C35 N4 125.9(8) . .
O3 C35 C34 122.0(7) . .
N4 C35 C34 112.1(8) . .
C37 C36 C41 121.3(7) . .
C37 C36 N4 120.0(7) . .
C41 C36 N4 118.6(7) . .
C36 C37 C38 118.5(8) . .
C36 C37 H37 120.7 . .
C38 C37 H37 120.7 . .
C39 C38 C37 121.9(8) . .
C39 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C38 C39 C40 119.8(7) . .
C38 C39 C42 120.2(8) . .
C40 C39 C42 119.9(7) . .
C39 C40 C41 119.7(7) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C36 C41 C40 118.6(8) . .
C36 C41 H41 120.7 . .
C40 C41 H41 120.7 . .
O12 C42 O11 125.9(8) . .
O12 C42 C39 117.5(8) . .
O11 C42 C39 116.7(7) . .
O20 C43 O19 123.8(9) . .
O20 C43 C44 119.5(9) . .
O19 C43 C44 116.6(8) . .
O20 C43 Zn1 77.1(6) . .
O19 C43 Zn1 46.8(4) . .
C44 C43 Zn1 163.3(7) . .
C49 C44 C45 120.0(8) . .
C49 C44 C43 120.4(8) . .
C45 C44 C43 119.5(8) . .
C46 C45 C44 120.9(8) . .
C46 C45 H45 119.6 . .
C44 C45 H45 119.6 . .
C45 C46 C47 120.1(8) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 N7 121.2(7) . .
C48 C47 C46 118.4(8) . .
N7 C47 C46 120.0(8) . .
C47 C48 C49 120.5(8) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
C44 C49 C48 120.1(8) . .
C44 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
O16 C50 N7 125.4(8) . .
O16 C50 C51 124.2(7) . .
N7 C50 C51 110.4(7) . .
N8 C51 C52 119.5(8) . .
N8 C51 C50 112.8(7) . .
C52 C51 C50 127.7(8) . .
C53 C52 C51 119.2(9) . .
C53 C52 H52 120.4 . .
C51 C52 H52 120.4 . .
C54 C53 C52 120.3(9) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C55 120.3(9) . .
C53 C54 H54 119.8 . .
C55 C54 H54 119.8 . .
N8 C55 C54 118.0(8) . .
N8 C55 C56 110.8(7) . .
C54 C55 C56 131.1(8) . .
O15 C56 N9 125.9(8) . .
O15 C56 C55 120.2(8) . .
N9 C56 C55 113.9(8) . .
C58 C57 C63 120.3(8) . .
C58 C57 N9 119.6(8) . .
C63 C57 N9 119.9(8) . .
C59 C58 C57 119.0(9) . .
C59 C58 H58 120.5 . .
C57 C58 H58 120.5 . .
C60 C59 C58 121.6(9) . .
C60 C59 H59 119.2 . .
C58 C59 H59 119.2 . .
C59 C60 C62 119.2(8) . .
C59 C60 C61 121.6(9) . 1_445
C62 C60 C61 119.0(9) . 1_445
O21 C61 O22 122.0(10) . .
O21 C61 C60 119.9(11) . 1_665
O22 C61 C60 118.1(11) . 1_665
O21 C61 Zn5 49.4(5) . .
O22 C61 Zn5 73.2(6) . .
C60 C61 Zn5 166.8(9) 1_665 .
C63 C62 C60 121.5(9) . .
C63 C62 H62 119.3 . .
C60 C62 H62 119.3 . .
C62 C63 C57 118.5(9) . .
C62 C63 H63 120.8 . .
C57 C63 H63 120.8 . .
O26 C64 O25 127.4(8) . .
O26 C64 C65 116.0(8) . 1_565
O25 C64 C65 116.5(9) . 1_565
C66 C65 C70 118.4(8) . .
C66 C65 C64 119.6(9) . 1_545
C70 C65 C64 121.3(8) . 1_545
C67 C66 C65 122.6(10) . .
C67 C66 H66 118.7 . .
C65 C66 H66 118.7 . .
C66 C67 C68 119.7(9) . .
C66 C67 H67 120.1 . .
C68 C67 H67 120.1 . .
C69 C68 N12 121.8(8) . .
C69 C68 C67 117.5(8) . .
N12 C68 C67 120.6(7) . .
C68 C69 C70 121.5(9) . .
C68 C69 H69 119.2 . .
C70 C69 H69 119.2 . .
C69 C70 C65 119.8(8) . .
C69 C70 H70 120.1 . .
C65 C70 H70 120.1 . .
O17 C71 N12 128.2(10) . .
O17 C71 C72 119.7(9) . .
N12 C71 C72 112.1(8) . .
N11 C72 C73 121.3(9) . .
N11 C72 C71 111.4(8) . .
C73 C72 C71 127.3(9) . .
C72 C73 C74 117.6(10) . .
C72 C73 H73 121.2 . .
C74 C73 H73 121.2 . .
C73 C74 C75 121.9(10) . .
C73 C74 H74 119.1 . .
C75 C74 H74 119.1 . .
C74 C75 C76 116.8(9) . .
C74 C75 H75 121.6 . .
C76 C75 H75 121.6 . .
N11 C76 C75 120.1(8) . .
N11 C76 C77 114.1(7) . .
C75 C76 C77 125.8(8) . .
O18 C77 N10 127.2(8) . .
O18 C77 C76 121.3(7) . .
N10 C77 C76 111.4(7) . .
C83 C78 N10 121.3(7) . .
C83 C78 C79 118.8(8) . .
N10 C78 C79 119.9(8) . .
C80 C79 C78 118.7(9) . .
C80 C79 H79 120.6 . .
C78 C79 H79 120.6 . .
C81 C80 C79 122.1(9) . .
C81 C80 H80 119.0 . .
C79 C80 H80 119.0 . .
C80 C81 C82 119.7(8) . .
C80 C81 C84 120.5(8) . .
C82 C81 C84 119.9(8) . .
C83 C82 C81 119.5(8) . .
C83 C82 H82 120.3 . .
C81 C82 H82 120.3 . .
C78 C83 C82 120.8(8) . .
C78 C83 H83 119.6 . .
C82 C83 H83 119.6 . .
O24 C84 O23 124.4(9) . .
O24 C84 C81 119.5(9) . .
O23 C84 C81 116.1(9) . .
C8 N1 C5 118.2(7) . .
C8 N1 Co1 115.0(6) . .
C5 N1 Co1 126.8(6) . .
C9 N2 C13 123.3(7) . .
C9 N2 Co1 118.4(6) . .
C13 N2 Co1 118.2(6) . .
C14 N3 C15 120.7(7) . .
C14 N3 Co1 114.6(5) . .
C15 N3 Co1 124.6(5) . .
C35 N4 C36 122.3(7) . .
C35 N4 Co1 115.7(6) . .
C36 N4 Co1 121.6(5) . .
C34 N5 C30 123.2(7) . .
C34 N5 Co1 118.5(5) . .
C30 N5 Co1 118.3(6) . .
C29 N6 C26 118.0(7) . .
C29 N6 Co1 118.5(6) . .
C26 N6 Co1 123.5(5) . .
C50 N7 C47 120.9(7) . .
C50 N7 Co2 116.1(6) . .
C47 N7 Co2 123.0(5) . .
C51 N8 C55 122.6(7) . .
C51 N8 Co2 119.8(6) . .
C55 N8 Co2 117.5(5) . .
C56 N9 C57 122.5(7) . .
C56 N9 Co2 115.2(6) . .
C57 N9 Co2 122.1(6) . .
C77 N10 C78 115.8(7) . .
C77 N10 Co2 115.2(5) . .
C78 N10 Co2 128.9(5) . .
C76 N11 C72 122.2(7) . .
C76 N11 Co2 118.0(6) . .
C72 N11 Co2 119.7(6) . .
C71 N12 C68 115.2(8) . .
C71 N12 Co2 116.2(6) . .
C68 N12 Co2 128.5(6) . .
C1 O5 Zn1 115.7(6) . 1_545
C1 O6 Zn3 129.3(7) . 1_545
C21 O7 Zn1 121.8(6) . .
C21 O8 Zn2 145.0(6) . .
C22 O9 Zn2 129.1(5) . 2_657
C22 O10 Zn4 116.6(5) . 1_546
C42 O11 Zn2 130.0(5) . .
C42 O12 Zn3 129.9(5) . .
Zn1 O13 Zn3 114.2(3) . .
Zn1 O13 Zn2 113.0(2) . .
Zn3 O13 Zn2 98.2(2) . .
Zn2 O14 Zn3 87.8(2) . .
C43 O19 Zn1 105.5(6) . .
C61 O21 Zn5 102.2(7) . .
C61 O22 Zn5 77.7(7) . .
C84 O23 Zn4 118.6(6) . .
C64 O25 Zn5 123.5(6) . .
C64 O26 Zn4 129.6(6) . .
Zn5 O27 Zn4 111.7(2) . .
Zn5 O27 Zn2 121.7(3) . 2_666
Zn4 O27 Zn2 105.7(2) . 2_666
N2 Co1 N5 179.0(3) . .
N2 Co1 N6 99.1(3) . .
N5 Co1 N6 81.1(3) . .
N2 Co1 N1 81.3(3) . .
N5 Co1 N1 97.7(3) . .
N6 Co1 N1 91.2(3) . .
N2 Co1 N4 98.7(3) . .
N5 Co1 N4 81.1(3) . .
N6 Co1 N4 162.2(3) . .
N1 Co1 N4 90.6(3) . .
N2 Co1 N3 81.6(3) . .
N5 Co1 N3 99.3(3) . .
N6 Co1 N3 91.3(3) . .
N1 Co1 N3 163.0(3) . .
N4 Co1 N3 92.2(3) . .
N8 Co2 N11 176.9(3) . .
N8 Co2 N9 82.4(3) . .
N11 Co2 N9 98.8(3) . .
N8 Co2 N12 96.6(3) . .
N11 Co2 N12 80.5(3) . .
N9 Co2 N12 90.4(3) . .
N8 Co2 N7 80.9(3) . .
N11 Co2 N7 97.9(3) . .
N9 Co2 N7 163.3(3) . .
N12 Co2 N7 91.1(3) . .
N8 Co2 N10 101.6(3) . .
N11 Co2 N10 81.2(3) . .
N9 Co2 N10 91.6(3) . .
N12 Co2 N10 161.8(3) . .
N7 Co2 N10 92.2(3) . .
O13 Zn1 O19 120.6(3) . .
O13 Zn1 O7 115.6(2) . .
O19 Zn1 O7 110.5(3) . .
O13 Zn1 O5 109.1(3) . 1_565
O19 Zn1 O5 96.8(3) . 1_565
O7 Zn1 O5 100.5(3) . 1_565
O13 Zn1 C43 103.5(3) . .
O19 Zn1 C43 27.7(3) . .
O7 Zn1 C43 104.4(3) . .
O5 Zn1 C43 124.3(3) 1_565 .
O11 Zn2 O8 169.1(3) . .
O11 Zn2 O9 85.9(2) . 2_657
O8 Zn2 O9 85.0(2) . 2_657
O11 Zn2 O13 93.2(2) . .
O8 Zn2 O13 95.6(2) . .
O9 Zn2 O13 177.3(2) 2_657 .
O11 Zn2 O27 95.3(2) . 2_666
O8 Zn2 O27 90.7(2) . 2_666
O9 Zn2 O27 90.2(2) 2_657 2_666
O13 Zn2 O27 92.4(2) . 2_666
O11 Zn2 O14 88.4(2) . .
O8 Zn2 O14 86.3(2) . .
O9 Zn2 O14 94.3(2) 2_657 .
O13 Zn2 O14 83.1(2) . .
O27 Zn2 O14 174.4(2) 2_666 .
O11 Zn2 Zn3 77.55(17) . .
O8 Zn2 Zn3 105.33(17) . .
O9 Zn2 Zn3 137.07(17) 2_657 .
O13 Zn2 Zn3 40.26(14) . .
O27 Zn2 Zn3 130.23(14) 2_666 .
O14 Zn2 Zn3 46.54(15) . .
O12 Zn3 O13 94.2(2) . .
O12 Zn3 O6 168.5(3) . 1_565
O13 Zn3 O6 90.6(2) . 1_565
O12 Zn3 O2W 87.2(3) . .
O13 Zn3 O2W 172.8(3) . .
O6 Zn3 O2W 86.7(3) 1_565 .
O12 Zn3 O1W 95.2(3) . .
O13 Zn3 O1W 93.3(3) . .
O6 Zn3 O1W 95.0(3) 1_565 .
O2W Zn3 O1W 93.5(4) . .
O12 Zn3 O14 85.9(2) . .
O13 Zn3 O14 83.5(2) . .
O6 Zn3 O14 84.3(2) 1_565 .
O2W Zn3 O14 89.6(3) . .
O1W Zn3 O14 176.7(3) . .
O12 Zn3 Zn2 76.54(15) . .
O13 Zn3 Zn2 41.52(15) . .
O6 Zn3 Zn2 100.60(19) 1_565 .
O2W Zn3 Zn2 132.6(3) . .
O1W Zn3 Zn2 131.6(3) . .
O14 Zn3 Zn2 45.64(15) . .
O10 Zn4 O26 101.2(3) 1_564 .
O10 Zn4 O23 108.2(3) 1_564 .
O26 Zn4 O23 118.0(3) . .
O10 Zn4 O27 120.8(2) 1_564 .
O26 Zn4 O27 108.0(3) . .
O23 Zn4 O27 101.7(2) . .
O27 Zn5 O21 135.1(3) . .
O27 Zn5 O25 106.2(3) . .
O21 Zn5 O25 99.1(3) . .
O27 Zn5 O3W 100.8(3) . .
O21 Zn5 O3W 112.6(3) . .
O25 Zn5 O3W 96.4(3) . .
O27 Zn5 O22 88.7(2) . .
O21 Zn5 O22 57.3(3) . .
O25 Zn5 O22 155.0(3) . .
O3W Zn5 O22 100.4(3) . .
O27 Zn5 C61 111.9(3) . .
O21 Zn5 C61 28.4(3) . .
O25 Zn5 C61 126.5(4) . .
O3W Zn5 C61 111.2(3) . .
O22 Zn5 C61 29.1(3) . .
O4W Zn6 O5W 88.4(7) . .
O4W Zn6 O8W 91.9(6) . .
O5W Zn6 O8W 178.9(7) . .
O4W Zn6 O6W 177.7(8) . .
O5W Zn6 O6W 91.4(6) . .
O8W Zn6 O6W 88.5(5) . .
O4W Zn6 O9W 89.4(6) . .
O5W Zn6 O9W 89.5(7) . .
O8W Zn6 O9W 91.6(6) . .
O6W Zn6 O9W 88.3(6) . .
O4W Zn6 O7W 92.1(7) . .
O5W Zn6 O7W 89.4(7) . .
O8W Zn6 O7W 89.5(6) . .
O6W Zn6 O7W 90.3(6) . .
O9W Zn6 O7W 178.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O6 1.240(10) .
C1 O5 1.267(11) .
C1 C2 1.479(12) .
C2 C7 1.369(13) .
C2 C3 1.403(13) .
C3 C4 1.379(12) .
C3 H3 0.9500 .
C4 C5 1.372(12) .
C4 H4 0.9500 .
C5 C6 1.350(13) .
C5 N1 1.397(11) .
C6 C7 1.372(12) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 O1 1.243(10) .
C8 N1 1.336(11) .
C8 C9 1.454(12) .
C9 N2 1.311(10) .
C9 C10 1.380(13) .
C10 C11 1.407(14) .
C10 H10 0.9500 .
C11 C12 1.395(14) .
C11 H11 0.9500 .
C12 C13 1.421(13) .
C12 H12 0.9500 .
C13 N2 1.319(11) .
C13 C14 1.476(13) .
C14 O2 1.258(10) .
C14 N3 1.332(11) .
C15 C20 1.370(11) .
C15 C16 1.376(12) .
C15 N3 1.415(11) .
C16 C17 1.358(11) .
C16 H16 0.9500 .
C17 C18 1.386(11) .
C17 H17 0.9500 .
C18 C19 1.347(12) .
C18 C21 1.492(12) 1_445
C19 C20 1.404(12) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 O8 1.239(10) .
C21 O7 1.274(10) .
C21 C18 1.492(12) 1_665
C22 O9 1.257(9) .
C22 O10 1.289(10) .
C22 C23 1.442(12) .
C23 C28 1.356(12) .
C23 C24 1.396(11) .
C24 C25 1.382(12) .
C24 H24 0.9500 .
C25 C26 1.373(11) .
C25 H25 0.9500 .
C26 C27 1.392(11) .
C26 N6 1.453(11) .
C27 C28 1.390(12) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 O4 1.250(10) .
C29 N6 1.308(10) .
C29 C30 1.528(12) .
C30 N5 1.318(10) .
C30 C31 1.386(12) .
C31 C32 1.363(13) .
C31 H31 0.9500 .
C32 C33 1.371(13) .
C32 H32 0.9500 .
C33 C34 1.399(12) .
C33 H33 0.9500 .
C34 N5 1.313(10) .
C34 C35 1.477(11) .
C35 O3 1.254(10) .
C35 N4 1.315(10) .
C36 C37 1.368(11) .
C36 C41 1.381(11) .
C36 N4 1.443(10) .
C37 C38 1.367(12) .
C37 H37 0.9500 .
C38 C39 1.352(11) .
C38 H38 0.9500 .
C39 C40 1.375(11) .
C39 C42 1.503(11) .
C40 C41 1.393(11) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 O12 1.241(10) .
C42 O11 1.294(10) .
C43 O20 1.211(10) .
C43 O19 1.252(11) .
C43 C44 1.514(12) .
C43 Zn1 2.593(10) .
C44 C49 1.365(11) .
C44 C45 1.373(12) .
C45 C46 1.373(12) .
C45 H45 0.9500 .
C46 C47 1.407(11) .
C46 H46 0.9500 .
C47 C48 1.383(11) .
C47 N7 1.390(10) .
C48 C49 1.398(11) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 O16 1.217(9) .
C50 N7 1.356(10) .
C50 C51 1.491(11) .
C51 N8 1.331(10) .
C51 C52 1.389(12) .
C52 C53 1.371(14) .
C52 H52 0.9500 .
C53 C54 1.361(13) .
C53 H53 0.9500 .
C54 C55 1.383(12) .
C54 H54 0.9500 .
C55 N8 1.366(10) .
C55 C56 1.464(12) .
C56 O15 1.279(11) .
C56 N9 1.319(11) .
C57 C58 1.386(13) .
C57 C63 1.417(12) .
C57 N9 1.441(10) .
C58 C59 1.381(13) .
C58 H58 0.9500 .
C59 C60 1.362(13) .
C59 H59 0.9500 .
C60 C62 1.394(13) .
C60 C61 1.504(14) 1_445
C61 O21 1.228(13) .
C61 O22 1.257(13) .
C61 C60 1.504(14) 1_665
C61 Zn5 2.525(11) .
C62 C63 1.361(13) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 O26 1.260(12) .
C64 O25 1.279(11) .
C64 C65 1.503(12) 1_565
C65 C66 1.376(13) .
C65 C70 1.392(14) .
C65 C64 1.503(12) 1_545
C66 C67 1.349(13) .
C66 H66 0.9500 .
C67 C68 1.428(14) .
C67 H67 0.9500 .
C68 C69 1.376(11) .
C68 N12 1.418(10) .
C69 C70 1.390(12) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 O17 1.258(11) .
C71 N12 1.321(12) .
C71 C72 1.507(13) .
C72 N11 1.315(11) .
C72 C73 1.347(13) .
C73 C74 1.365(15) .
C73 H73 0.9500 .
C74 C75 1.365(14) .
C74 H74 0.9500 .
C75 C76 1.389(12) .
C75 H75 0.9500 .
C76 N11 1.310(10) .
C76 C77 1.496(11) .
C77 O18 1.260(10) .
C77 N10 1.329(10) .
C78 C83 1.374(11) .
C78 N10 1.426(10) .
C78 C79 1.429(12) .
C79 C80 1.375(12) .
C79 H79 0.9500 .
C80 C81 1.358(12) .
C80 H80 0.9500 .
C81 C82 1.399(12) .
C81 C84 1.495(12) .
C82 C83 1.394(12) .
C82 H82 0.9500 .
C83 H83 0.9500 .
C84 O24 1.228(11) .
C84 O23 1.265(10) .
N1 Co1 1.941(7) .
N2 Co1 1.851(7) .
N3 Co1 1.976(6) .
N4 Co1 1.945(7) .
N5 Co1 1.862(6) .
N6 Co1 1.937(7) .
N7 Co2 1.968(6) .
N8 Co2 1.851(6) .
N9 Co2 1.922(7) .
N10 Co2 1.984(7) .
N11 Co2 1.881(7) .
N12 Co2 1.960(7) .
O1W Zn3 2.122(8) .
O2W Zn3 2.092(7) .
O3W Zn5 2.020(7) .
O5 Zn1 1.986(6) 1_545
O4W Zn6 1.903(15) .
O6 Zn3 2.060(6) 1_545
O5W Zn6 2.027(16) .
O7 Zn1 1.962(6) .
O6W Zn6 2.137(15) .
O8 Zn2 2.050(6) .
O7W Zn6 2.172(19) .
O9 Zn2 2.093(6) 2_657
O8W Zn6 2.097(13) .
O10 Zn4 1.947(6) 1_546
O9W Zn6 2.151(13) .
O11 Zn2 1.971(5) .
O12 Zn3 2.025(6) .
O13 Zn1 1.952(5) .
O13 Zn3 2.058(5) .
O13 Zn2 2.111(5) .
O14 Zn2 2.255(6) .
O14 Zn3 2.289(6) .
O19 Zn1 1.961(6) .
O21 Zn5 1.962(7) .
O22 Zn5 2.474(8) .
O23 Zn4 1.953(6) .
O25 Zn5 1.986(6) .
O26 Zn4 1.951(6) .
O27 Zn5 1.930(5) .
O27 Zn4 1.993(5) .
O27 Zn2 2.123(5) 2_666
Zn1 O5 1.986(6) 1_565
Zn2 O9 2.093(6) 2_657
Zn2 O27 2.123(5) 2_666
Zn2 Zn3 3.1516(16) .
Zn3 O6 2.060(6) 1_565
Zn4 O10 1.947(6) 1_564
