#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:21:39 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132951.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_4132951
loop_
_publ_author_name
'Rao, Koya Prabhakara'
'Higuchi, Masakazu'
'Suryachandram, Jettiboina'
'Kitagawa, Susumu'
_publ_section_title
;
 Temperature-Stable Compelled Composite Superhydrophobic Porous
 Coordination Polymers Achieved via an Unattainable de Novo Synthetic
 Method.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13786
_journal_page_last               13792
_journal_paper_doi               10.1021/jacs.8b07577
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C71 H79 Co2 N5 O23 Zn2'
_chemical_formula_weight         1618.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                101.373(2)
_cell_angle_beta                 90.809(2)
_cell_angle_gamma                110.821(2)
_cell_formula_units_Z            2
_cell_length_a                   12.296(2)
_cell_length_b                   14.074(3)
_cell_length_c                   23.151(4)
_cell_measurement_reflns_used    10690
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      31.3022
_cell_measurement_theta_min      1.7794
_cell_volume                     3655.7(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34406
_diffrn_reflns_theta_full        31.39
_diffrn_reflns_theta_max         31.39
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'Violet Color'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         19777
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0881P)²+3.1376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                14210
_reflns_number_total             19777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b07577_si_001.cif
_cod_data_source_block           '[Zn2Co2(u3-OH)2(BTMB)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3655.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C71H79Co2N5O23Zn2
_cod_database_code               4132951
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 0.4989(3) 0.7381(3) 0.19397(14) 0.0276(6) Uani 1 1 d .
C2 C 0.4511(3) 0.8078(3) 0.16925(14) 0.0272(6) Uani 1 1 d .
C3 C 0.4960(3) 0.9149(3) 0.19149(16) 0.0334(7) Uani 1 1 d .
H3 H 0.5559 0.9440 0.2220 0.040 Uiso 1 1 calc R
C4 C 0.4511(3) 0.9781(3) 0.16805(17) 0.0374(8) Uani 1 1 d .
H4 H 0.4799 1.0496 0.1833 0.045 Uiso 1 1 calc R
C5 C 0.3637(3) 0.9350(3) 0.12197(16) 0.0323(7) Uani 1 1 d .
H5 H 0.3358 0.9784 0.1059 0.039 Uiso 1 1 calc R
C6 C 0.3166(3) 0.8285(3) 0.09926(14) 0.0259(6) Uani 1 1 d .
C7 C 0.3613(3) 0.7649(3) 0.12365(14) 0.0268(6) Uani 1 1 d .
H7 H 0.3306 0.6933 0.1092 0.032 Uiso 1 1 calc R
C8 C 0.2192(3) 0.7825(3) 0.05131(14) 0.0272(6) Uani 1 1 d .
C9 C 0.1368(3) 0.8282(3) 0.04756(14) 0.0299(7) Uani 1 1 d .
H9 H 0.1447 0.8892 0.0746 0.036 Uiso 1 1 calc R
C10 C 0.0422(3) 0.7846(3) 0.00407(14) 0.0301(7) Uani 1 1 d .
C11 C 0.0311(3) 0.6920(3) -0.03571(14) 0.0296(7) Uani 1 1 d .
H11 H -0.0327 0.6609 -0.0640 0.036 Uiso 1 1 calc R
C12 C 0.1135(3) 0.6455(3) -0.03377(14) 0.0277(6) Uani 1 1 d .
C13 C 0.2072(3) 0.6910(3) 0.00992(15) 0.0293(7) Uani 1 1 d .
H13 H 0.2625 0.6603 0.0117 0.035 Uiso 1 1 calc R
C14 C 0.0992(3) 0.5468(3) -0.07633(14) 0.0267(6) Uani 1 1 d .
C15 C 0.1940(3) 0.5305(3) -0.10288(14) 0.0262(6) Uani 1 1 d .
H15 H 0.2681 0.5819 -0.0936 0.031 Uiso 1 1 calc R
C16 C 0.1789(3) 0.4378(3) -0.14315(14) 0.0282(6) Uani 1 1 d .
C17 C 0.0675(3) 0.3607(3) -0.15664(16) 0.0341(7) Uani 1 1 d .
H17 H 0.0566 0.2984 -0.1832 0.041 Uiso 1 1 calc R
C18 C -0.0265(3) 0.3769(3) -0.13047(18) 0.0403(9) Uani 1 1 d .
H18 H -0.1006 0.3253 -0.1396 0.048 Uiso 1 1 calc R
C19 C -0.0117(3) 0.4687(3) -0.09087(16) 0.0347(8) Uani 1 1 d .
H19 H -0.0758 0.4788 -0.0738 0.042 Uiso 1 1 calc R
C20 C 0.2786(3) 0.4195(3) -0.17407(14) 0.0274(6) Uani 1 1 d .
C21 C -0.0468(3) 0.8330(3) 0.00078(15) 0.0316(7) Uani 1 1 d .
C22 C -0.1057(3) 0.8222(3) -0.05359(15) 0.0295(7) Uani 1 1 d .
H22 H -0.0843 0.7892 -0.0880 0.035 Uiso 1 1 calc R
C23 C -0.1953(3) 0.8594(3) -0.05760(14) 0.0285(7) Uani 1 1 d .
C24 C -0.2240(4) 0.9129(3) -0.00728(16) 0.0403(9) Uani 1 1 d .
H24 H -0.2840 0.9380 -0.0096 0.048 Uiso 1 1 calc R
C25 C -0.1631(4) 0.9288(4) 0.04642(17) 0.0498(11) Uani 1 1 d .
H25 H -0.1805 0.9670 0.0802 0.060 Uiso 1 1 calc R
C26 C -0.0763(4) 0.8884(4) 0.05056(17) 0.0452(10) Uani 1 1 d .
H26 H -0.0373 0.8985 0.0873 0.054 Uiso 1 1 calc R
C27 C -0.2626(3) 0.8392(2) -0.11680(15) 0.0289(7) Uani 1 1 d .
C28 C 0.2515(3) 0.3734(3) 0.32722(13) 0.0263(6) Uani 1 1 d .
C29 C 0.1594(3) 0.4021(3) 0.36004(14) 0.0267(6) Uani 1 1 d .
C30 C 0.1851(3) 0.5031(3) 0.39333(14) 0.0283(7) Uani 1 1 d .
H30 H 0.2603 0.5522 0.3958 0.034 Uiso 1 1 calc R
C31 C 0.0993(3) 0.5312(3) 0.42288(14) 0.0258(6) Uani 1 1 d .
C32 C -0.0122(3) 0.4554(3) 0.41920(15) 0.0327(7) Uani 1 1 d .
H32 H -0.0699 0.4725 0.4392 0.039 Uiso 1 1 calc R
C33 C -0.0387(3) 0.3553(3) 0.38640(17) 0.0362(8) Uani 1 1 d .
H33 H -0.1137 0.3060 0.3844 0.043 Uiso 1 1 calc R
C34 C 0.0469(3) 0.3283(3) 0.35649(16) 0.0328(7) Uani 1 1 d .
H34 H 0.0291 0.2612 0.3342 0.039 Uiso 1 1 calc R
C35 C 0.1257(3) 0.6384(3) 0.45775(14) 0.0274(6) Uani 1 1 d .
C36 C 0.2313(3) 0.6937(3) 0.49361(15) 0.0295(7) Uani 1 1 d .
H36 H 0.2871 0.6633 0.4943 0.035 Uiso 1 1 calc R
C37 C 0.2545(3) 0.7927(3) 0.52803(15) 0.0297(7) Uani 1 1 d .
C38 C 0.1705(3) 0.8379(3) 0.52602(15) 0.0331(7) Uani 1 1 d .
H38 H 0.1860 0.9049 0.5480 0.040 Uiso 1 1 calc R
C39 C 0.0640(3) 0.7850(3) 0.49174(15) 0.0299(7) Uani 1 1 d .
C40 C 0.0434(3) 0.6851(3) 0.45797(14) 0.0299(7) Uani 1 1 d .
H40 H -0.0274 0.6490 0.4350 0.036 Uiso 1 1 calc R
C41 C 0.3624(3) 0.8468(3) 0.56898(16) 0.0321(7) Uani 1 1 d .
C42 C 0.3987(3) 0.7939(3) 0.60533(15) 0.0284(7) Uani 1 1 d .
H42 H 0.3559 0.7236 0.6027 0.034 Uiso 1 1 calc R
C43 C 0.4974(3) 0.8435(3) 0.64562(15) 0.0318(7) Uani 1 1 d .
C44 C 0.5616(4) 0.9485(3) 0.6495(2) 0.0545(13) Uani 1 1 d .
H44 H 0.6275 0.9826 0.6763 0.065 Uiso 1 1 calc R
C45 C 0.5274(5) 1.0021(3) 0.6134(3) 0.0720(18) Uani 1 1 d .
H45 H 0.5715 1.0720 0.6155 0.086 Uiso 1 1 calc R
C46 C 0.4274(4) 0.9525(3) 0.5739(2) 0.0561(13) Uani 1 1 d .
H46 H 0.4038 0.9900 0.5508 0.067 Uiso 1 1 calc R
C47 C 0.5346(3) 0.7822(3) 0.68302(14) 0.0287(7) Uani 1 1 d .
C48 C -0.0291(3) 0.8292(3) 0.49317(15) 0.0303(7) Uani 1 1 d .
C49 C -0.1051(3) 0.8068(3) 0.44242(14) 0.0265(6) Uani 1 1 d .
H49 H -0.0930 0.7680 0.4073 0.032 Uiso 1 1 calc R
C50 C -0.1977(3) 0.8413(2) 0.44345(14) 0.0264(6) Uani 1 1 d .
C51 C -0.2149(3) 0.9010(3) 0.49529(16) 0.0353(8) Uani 1 1 d .
H51 H -0.2769 0.9243 0.4963 0.042 Uiso 1 1 calc R
C52 C -0.1391(4) 0.9257(3) 0.54559(16) 0.0438(10) Uani 1 1 d .
H52 H -0.1500 0.9660 0.5803 0.053 Uiso 1 1 calc R
C53 C -0.0470(3) 0.8904(3) 0.54416(16) 0.0403(9) Uani 1 1 d .
H53 H 0.0038 0.9081 0.5780 0.048 Uiso 1 1 calc R
C54 C -0.2805(3) 0.8105(3) 0.38857(15) 0.0296(7) Uani 1 1 d .
C55 C 0.5596(3) 0.5853(3) 0.42745(15) 0.0300(7) Uani 1 1 d .
H55 H 0.5010 0.6047 0.4136 0.036 Uiso 1 1 calc R
C56 C 0.6914(4) 0.5950(4) 0.50835(18) 0.0506(11) Uani 1 1 d .
H56A H 0.7091 0.6283 0.5495 0.076 Uiso 1 1 calc R
H56B H 0.7603 0.6182 0.4879 0.076 Uiso 1 1 calc R
H56C H 0.6653 0.5209 0.5041 0.076 Uiso 1 1 calc R
C57 C 0.5532(4) 0.6877(4) 0.5235(2) 0.0539(11) Uani 1 1 d .
H57A H 0.5933 0.7060 0.5623 0.081 Uiso 1 1 calc R
H57B H 0.4714 0.6507 0.5253 0.081 Uiso 1 1 calc R
H57C H 0.5637 0.7498 0.5094 0.081 Uiso 1 1 calc R
C58 C 0.4271(3) 0.3858(3) 0.06469(16) 0.0368(8) Uani 1 1 d .
H58 H 0.4839 0.3629 0.0770 0.044 Uiso 1 1 calc R
C59 C 0.3103(5) 0.4005(5) -0.0146(2) 0.0640(14) Uani 1 1 d .
H59A H 0.3002 0.3804 -0.0570 0.096 Uiso 1 1 calc R
H59B H 0.3353 0.4749 -0.0026 0.096 Uiso 1 1 calc R
H59C H 0.2376 0.3689 0.0011 0.096 Uiso 1 1 calc R
C60 C 0.4531(5) 0.3123(5) -0.0355(2) 0.0709(16) Uani 1 1 d .
H60A H 0.4211 0.3058 -0.0748 0.106 Uiso 1 1 calc R
H60B H 0.4391 0.2442 -0.0283 0.106 Uiso 1 1 calc R
H60C H 0.5357 0.3510 -0.0317 0.106 Uiso 1 1 calc R
C61 C 0.2049(6) 0.4640(11) 0.2128(4) 0.180(6) Uani 1 1 d .
C62 C 0.0148(9) 0.3449(6) 0.2023(3) 0.128(4) Uani 1 1 d .
H62A H -0.0611 0.3440 0.2121 0.192 Uiso 1 1 calc R
H62B H 0.0349 0.2975 0.2210 0.192 Uiso 1 1 calc R
H62C H 0.0139 0.3241 0.1602 0.192 Uiso 1 1 calc R
C63 C 0.0638(8) 0.5231(6) 0.2556(3) 0.100(2) Uani 1 1 d .
H63A H -0.0192 0.4964 0.2578 0.149 Uiso 1 1 calc R
H63B H 0.0848 0.5818 0.2372 0.149 Uiso 1 1 calc R
H63C H 0.1030 0.5443 0.2947 0.149 Uiso 1 1 calc R
C64 C 0.7573(6) 1.1257(6) 0.2603(5) 0.114(3) Uani 1 1 d .
H64 H 0.7138 1.1286 0.2927 0.137 Uiso 1 1 calc R
C65 C 0.8018(10) 1.0051(8) 0.3065(4) 0.187(6) Uani 1 1 d .
H65A H 0.8482 0.9623 0.2999 0.280 Uiso 1 1 calc R
H65B H 0.7212 0.9619 0.3061 0.280 Uiso 1 1 calc R
H65C H 0.8276 1.0527 0.3442 0.280 Uiso 1 1 calc R
C66 C 0.8841(14) 1.0460(13) 0.2160(5) 0.254(9) Uani 1 1 d .
H66A H 0.9172 0.9966 0.2232 0.381 Uiso 1 1 calc R
H66B H 0.9458 1.1107 0.2150 0.381 Uiso 1 1 calc R
H66C H 0.8374 1.0195 0.1787 0.381 Uiso 1 1 calc R
C67 C 0.2231(5) 0.8230(5) 0.2676(3) 0.083(2) Uani 1 1 d .
H67 H 0.2748 0.8403 0.2391 0.099 Uiso 1 1 calc R
C68 C 0.1337(7) 0.9290(6) 0.2350(4) 0.112(3) Uani 1 1 d .
H68A H 0.0672 0.9487 0.2423 0.168 Uiso 1 1 calc R
H68B H 0.1284 0.8963 0.1940 0.168 Uiso 1 1 calc R
H68C H 0.2039 0.9898 0.2446 0.168 Uiso 1 1 calc R
C69 C 0.0469(6) 0.8317(6) 0.3105(3) 0.101(2) Uani 1 1 d .
H69A H -0.0060 0.8666 0.3058 0.152 Uiso 1 1 calc R
H69B H 0.0819 0.8535 0.3505 0.152 Uiso 1 1 calc R
H69C H 0.0048 0.7578 0.3016 0.152 Uiso 1 1 calc R
C70 C 0.7906(4) 0.5085(7) 0.3198(3) 0.101(3) Uani 1 1 d .
H70A H 0.8572 0.5160 0.2974 0.151 Uiso 1 1 calc R
H70B H 0.7831 0.4572 0.3429 0.151 Uiso 1 1 calc R
H70C H 0.8007 0.5740 0.3456 0.151 Uiso 1 1 calc R
C71 C 0.6183(6) 0.1274(5) 0.0628(3) 0.087(2) Uani 1 1 d .
H71A H 0.7017 0.1533 0.0622 0.131 Uiso 1 1 calc R
H71B H 0.5824 0.0890 0.0240 0.131 Uiso 1 1 calc R
H71C H 0.5964 0.0824 0.0903 0.131 Uiso 1 1 calc R
N1 N 0.6005(3) 0.6216(3) 0.48338(13) 0.0360(7) Uani 1 1 d .
N2 N 0.3974(3) 0.3666(3) 0.00745(14) 0.0444(8) Uani 1 1 d .
N3 N 0.0972(3) 0.4451(4) 0.22194(17) 0.0514(10) Uani 1 1 d .
N4 N 0.8146(5) 1.0622(4) 0.2609(2) 0.0734(13) Uani 1 1 d .
N5 N 0.1360(4) 0.8573(3) 0.2711(2) 0.0625(11) Uani 1 1 d .
O1 O 0.4578(2) 0.64295(19) 0.17120(11) 0.0336(5) Uani 1 1 d .
O2 O 0.5787(2) 0.7830(2) 0.23617(12) 0.0377(6) Uani 1 1 d .
O3 O 0.2514(2) 0.3364(2) -0.21356(11) 0.0361(6) Uani 1 1 d .
O4 O 0.3803(2) 0.48582(19) -0.15937(10) 0.0295(5) Uani 1 1 d .
O5 O -0.2112(2) 0.8207(2) -0.16256(11) 0.0360(6) Uani 1 1 d .
O6 O -0.3634(2) 0.8387(2) -0.11847(12) 0.0408(6) Uani 1 1 d .
O7 O 0.2167(2) 0.2900(2) 0.28793(11) 0.0340(5) Uani 1 1 d .
O8 O 0.3554(2) 0.4342(2) 0.34081(10) 0.0315(5) Uani 1 1 d .
O9 O 0.4814(2) 0.68627(19) 0.67030(11) 0.0342(5) Uani 1 1 d .
O10 O 0.6164(2) 0.8323(2) 0.72354(11) 0.0359(6) Uani 1 1 d .
O11 O -0.2482(2) 0.7688(2) 0.34153(10) 0.0355(6) Uani 1 1 d .
O12 O -0.3737(2) 0.8251(2) 0.39253(13) 0.0470(7) Uani 1 1 d .
O13 O 0.4511(2) 0.36993(18) 0.21994(10) 0.0267(5) Uani 1 1 d D
O14 O 0.5129(2) 0.57508(18) 0.27837(10) 0.0245(4) Uani 1 1 d D
O15 O 0.5950(2) 0.5266(2) 0.39223(10) 0.0344(5) Uani 1 1 d .
O16 O 0.3844(2) 0.4320(2) 0.10262(11) 0.0398(6) Uani 1 1 d .
O17 O 0.2806(3) 0.4703(4) 0.20814(17) 0.0859(15) Uani 1 1 d .
O18 O 0.7480(6) 1.1750(5) 0.2319(4) 0.150(3) Uani 1 1 d .
O19 O 0.2387(4) 0.7708(4) 0.2996(3) 0.120(2) Uani 1 1 d .
O20 O 0.6893(2) 0.4766(2) 0.28086(12) 0.0374(6) Uani 1 1 d .
O21 O 0.5805(3) 0.2117(3) 0.08026(19) 0.0712(10) Uani 1 1 d .
H21 H 0.5117 0.1896 0.0871 0.107 Uiso 1 1 calc R
O22 O 0.6671(4) 0.3087(3) 0.19786(16) 0.0716(11) Uani 1 1 d .
O23 O 0.4016(3) 0.6967(2) 0.34750(15) 0.0535(8) Uani 1 1 d .
Zn1 Zn 0.32095(3) 0.24845(3) 0.233214(17) 0.02787(11) Uani 1 1 d .
Zn2 Zn 0.64602(3) 0.69732(3) 0.271145(17) 0.02814(11) Uani 1 1 d .
Co3 Co 0.51781(4) 0.44821(3) 0.307889(18) 0.02265(11) Uani 1 1 d .
Co4 Co 0.45256(4) 0.50193(3) 0.189605(18) 0.02374(11) Uani 1 1 d .
H1 H 0.489(4) 0.340(4) 0.202(2) 0.054(15) Uiso 1 1 d D
H2 H 0.469(4) 0.598(4) 0.300(2) 0.068(16) Uiso 1 1 d 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'
Zn Zn 0.2839 1.4301 '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'
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
O1 C1 O2 126.3(3) . .
O1 C1 C2 117.8(3) . .
O2 C1 C2 115.8(3) . .
C3 C2 C7 119.8(3) . .
C3 C2 C1 120.5(3) . .
C7 C2 C1 119.8(3) . .
C4 C3 C2 119.8(3) . .
C5 C4 C3 120.0(3) . .
C4 C5 C6 121.5(3) . .
C5 C6 C7 118.2(3) . .
C5 C6 C8 121.0(3) . .
C7 C6 C8 120.8(3) . .
C2 C7 C6 120.8(3) . .
C9 C8 C13 118.8(3) . .
C9 C8 C6 120.4(3) . .
C13 C8 C6 120.7(3) . .
C8 C9 C10 121.6(3) . .
C9 C10 C11 118.3(3) . .
C9 C10 C21 121.4(3) . .
C11 C10 C21 120.3(3) . .
C12 C11 C10 121.4(3) . .
C11 C12 C13 118.9(3) . .
C11 C12 C14 120.3(3) . .
C13 C12 C14 120.7(3) . .
C12 C13 C8 120.9(3) . .
C15 C14 C19 118.8(3) . .
C15 C14 C12 121.5(3) . .
C19 C14 C12 119.7(3) . .
C14 C15 C16 120.8(3) . .
C15 C16 C17 119.4(3) . .
C15 C16 C20 122.0(3) . .
C17 C16 C20 118.6(3) . .
C18 C17 C16 119.9(3) . .
C19 C18 C17 120.7(3) . .
C18 C19 C14 120.4(3) . .
O4 C20 O3 125.5(3) . .
O4 C20 C16 118.9(3) . .
O3 C20 C16 115.7(3) . .
C26 C21 C22 117.4(3) . .
C26 C21 C10 122.4(3) . .
C22 C21 C10 120.2(3) . .
C23 C22 C21 121.6(3) . .
C24 C23 C22 119.7(3) . .
C24 C23 C27 120.5(3) . .
C22 C23 C27 119.9(3) . .
C25 C24 C23 119.6(3) . .
C24 C25 C26 120.5(4) . .
C25 C26 C21 121.0(3) . .
O6 C27 O5 123.8(3) . .
O6 C27 C23 119.6(3) . .
O5 C27 C23 116.6(3) . .
O8 C28 O7 125.9(3) . .
O8 C28 C29 117.4(3) . .
O7 C28 C29 116.7(3) . .
C34 C29 C30 119.7(3) . .
C34 C29 C28 119.9(3) . .
C30 C29 C28 120.4(3) . .
C31 C30 C29 120.9(3) . .
C32 C31 C30 118.3(3) . .
C32 C31 C35 120.6(3) . .
C30 C31 C35 121.1(3) . .
C33 C32 C31 121.4(3) . .
C32 C33 C34 119.9(3) . .
C33 C34 C29 119.8(3) . .
C40 C35 C36 118.0(3) . .
C40 C35 C31 120.4(3) . .
C36 C35 C31 121.5(3) . .
C37 C36 C35 121.6(3) . .
C36 C37 C38 118.5(3) . .
C36 C37 C41 121.0(3) . .
C38 C37 C41 120.4(3) . .
C39 C38 C37 121.5(3) . .
C38 C39 C40 118.4(3) . .
C38 C39 C48 121.6(3) . .
C40 C39 C48 119.9(3) . .
C35 C40 C39 121.9(3) . .
C42 C41 C46 118.3(3) . .
C42 C41 C37 120.4(3) . .
C46 C41 C37 121.3(3) . .
C41 C42 C43 121.7(3) . .
C44 C43 C42 119.2(3) . .
C44 C43 C47 121.2(3) . .
C42 C43 C47 119.6(3) . .
C45 C44 C43 119.9(4) . .
C44 C45 C46 120.7(4) . .
C45 C46 C41 120.3(4) . .
O9 C47 O10 126.5(3) . .
O9 C47 C43 115.9(3) . .
O10 C47 C43 117.5(3) . .
C53 C48 C49 117.8(3) . .
C53 C48 C39 122.2(3) . .
C49 C48 C39 120.0(3) . .
C50 C49 C48 121.4(3) . .
C49 C50 C51 119.7(3) . .
C49 C50 C54 119.3(3) . .
C51 C50 C54 120.9(3) . .
C52 C51 C50 119.6(3) . .
C53 C52 C51 120.2(3) . .
C48 C53 C52 121.3(3) . .
O12 C54 O11 125.3(3) . .
O12 C54 C50 118.9(3) . .
O11 C54 C50 115.8(3) . .
O15 C55 N1 123.5(3) . .
O16 C58 N2 124.0(4) . .
O17 C61 N3 172.8(11) . .
O18 C64 N4 136.4(12) . .
O19 C67 N5 123.0(7) . .
C55 N1 C56 121.6(3) . .
C55 N1 C57 121.4(4) . .
C56 N1 C57 117.0(3) . .
C58 N2 C59 120.8(4) . .
C58 N2 C60 121.2(4) . .
C59 N2 C60 118.1(4) . .
C61 N3 C62 119.8(8) . .
C61 N3 C63 120.1(8) . .
C62 N3 C63 119.9(6) . .
C64 N4 C66 121.0(9) . .
C64 N4 C65 120.3(9) . .
C66 N4 C65 118.6(9) . .
C67 N5 C69 124.2(6) . .
C67 N5 C68 118.0(6) . .
C69 N5 C68 117.8(6) . .
C1 O1 Co4 139.6(2) . .
C1 O2 Zn2 118.4(2) . .
C20 O3 Zn2 125.4(2) . 2_665
C20 O4 Co4 133.5(2) . 2_665
C27 O5 Zn1 112.1(2) . 2_565
C28 O7 Zn1 122.8(2) . .
C28 O8 Co3 136.3(2) . .
C47 O9 Co3 141.2(2) . 2_666
C47 O10 Zn1 117.9(2) . 2_666
C54 O11 Zn2 122.2(2) . 1_455
Zn1 O13 Co4 131.12(12) . .
Zn1 O13 Co3 100.90(10) . .
Co4 O13 Co3 96.49(10) . .
Zn2 O14 Co3 126.77(11) . .
Zn2 O14 Co4 102.44(10) . .
Co3 O14 Co4 98.48(10) . .
C55 O15 Co3 125.5(2) . .
C58 O16 Co4 127.1(2) . .
C61 O17 Co4 170.7(6) . .
C70 O20 Co3 124.6(3) . .
O5 Zn1 O13 111.79(11) 2_565 .
O5 Zn1 O7 99.69(11) 2_565 .
O13 Zn1 O7 111.55(10) . .
O5 Zn1 O10 120.84(11) 2_565 2_666
O13 Zn1 O10 108.95(10) . 2_666
O7 Zn1 O10 103.15(11) . 2_666
O11 Zn2 O14 116.12(11) 1_655 .
O11 Zn2 O3 102.70(11) 1_655 2_665
O14 Zn2 O3 112.36(10) . 2_665
O11 Zn2 O2 115.55(11) 1_655 .
O14 Zn2 O2 105.00(10) . .
O3 Zn2 O2 104.73(12) 2_665 .
O14 Co3 O9 174.84(9) . 2_666
O14 Co3 O15 97.14(10) . .
O9 Co3 O15 87.94(10) 2_666 .
O14 Co3 O8 87.40(10) . .
O9 Co3 O8 93.78(10) 2_666 .
O15 Co3 O8 87.62(10) . .
O14 Co3 O13 82.98(9) . .
O9 Co3 O13 91.89(9) 2_666 .
O15 Co3 O13 175.95(10) . .
O8 Co3 O13 96.43(9) . .
O14 Co3 O20 90.30(10) . .
O9 Co3 O20 88.97(11) 2_666 .
O15 Co3 O20 87.53(10) . .
O8 Co3 O20 174.34(10) . .
O13 Co3 O20 88.42(10) . .
O17 Co4 O16 85.64(14) . .
O17 Co4 O1 88.95(15) . .
O16 Co4 O1 87.79(10) . .
O17 Co4 O14 91.37(13) . .
O16 Co4 O14 176.64(10) . .
O1 Co4 O14 90.61(9) . .
O17 Co4 O13 89.89(14) . .
O16 Co4 O13 99.54(10) . .
O1 Co4 O13 172.47(9) . .
O14 Co4 O13 81.98(9) . .
O17 Co4 O4 171.14(16) . 2_665
O16 Co4 O4 86.52(10) . 2_665
O1 Co4 O4 94.86(10) . 2_665
O14 Co4 O4 96.57(9) . 2_665
O13 Co4 O4 87.36(9) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.249(4) .
C1 O2 1.267(4) .
C1 C2 1.503(5) .
C2 C3 1.391(5) .
C2 C7 1.393(4) .
C3 C4 1.386(5) .
C4 C5 1.383(5) .
C5 C6 1.386(5) .
C6 C7 1.400(4) .
C6 C8 1.488(4) .
C8 C9 1.389(4) .
C8 C13 1.405(5) .
C9 C10 1.400(4) .
C10 C11 1.401(5) .
C10 C21 1.488(5) .
C11 C12 1.393(4) .
C12 C13 1.396(5) .
C12 C14 1.488(5) .
C14 C15 1.394(4) .
C14 C19 1.399(5) .
C15 C16 1.395(4) .
C16 C17 1.397(5) .
C16 C20 1.503(5) .
C17 C18 1.381(5) .
C18 C19 1.380(5) .
C20 O4 1.259(4) .
C20 O3 1.268(4) .
C21 C26 1.388(5) .
C21 C22 1.397(4) .
C22 C23 1.387(4) .
C23 C24 1.379(5) .
C23 C27 1.513(4) .
C24 C25 1.378(5) .
C25 C26 1.387(5) .
C27 O6 1.238(4) .
C27 O5 1.271(4) .
C28 O8 1.253(4) .
C28 O7 1.265(4) .
C28 C29 1.501(4) .
C29 C34 1.393(5) .
C29 C30 1.398(5) .
C30 C31 1.395(4) .
C31 C32 1.394(5) .
C31 C35 1.483(4) .
C32 C33 1.383(5) .
C33 C34 1.390(5) .
C35 C40 1.388(4) .
C35 C36 1.407(4) .
C36 C37 1.389(5) .
C37 C38 1.397(5) .
C37 C41 1.484(4) .
C38 C39 1.394(5) .
C39 C40 1.399(5) .
C39 C48 1.483(5) .
C41 C42 1.391(5) .
C41 C46 1.396(5) .
C42 C43 1.393(4) .
C43 C44 1.389(5) .
C43 C47 1.506(5) .
C44 C45 1.381(6) .
C45 C46 1.393(6) .
C47 O9 1.244(4) .
C47 O10 1.263(4) .
C48 C53 1.387(5) .
C48 C49 1.402(4) .
C49 C50 1.387(4) .
C50 C51 1.388(5) .
C50 C54 1.507(4) .
C51 C52 1.388(5) .
C52 C53 1.387(5) .
C54 O12 1.237(4) .
C54 O11 1.270(4) .
C55 O15 1.239(4) .
C55 N1 1.315(4) .
C56 N1 1.445(5) .
C57 N1 1.458(5) .
C58 O16 1.225(5) .
C58 N2 1.318(5) .
C59 N2 1.443(6) .
C60 N2 1.461(6) .
C61 O17 0.913(6) .
C61 N3 1.285(6) .
C62 N3 1.393(8) .
C63 N3 1.404(7) .
C64 O18 1.077(10) .
C64 N4 1.323(9) .
C65 N4 1.425(8) .
C66 N4 1.392(11) .
C67 O19 1.197(8) .
C67 N5 1.319(7) .
C68 N5 1.439(8) .
C69 N5 1.428(7) .
C70 O20 1.405(5) .
C71 O21 1.414(7) .
O1 Co4 2.090(2) .
O2 Zn2 1.967(2) .
O3 Zn2 1.954(2) 2_665
O4 Co4 2.140(2) 2_665
O5 Zn1 1.955(2) 2_565
O7 Zn1 1.969(2) .
O8 Co3 2.104(2) .
O9 Co3 2.056(2) 2_666
O10 Zn1 1.984(2) 2_666
O11 Zn2 1.929(2) 1_455
O13 Zn1 1.963(2) .
O13 Co4 2.106(2) .
O13 Co3 2.111(2) .
O14 Zn2 1.946(2) .
O14 Co3 2.053(2) .
O14 Co4 2.101(2) .
O15 Co3 2.070(2) .
O16 Co4 2.076(2) .
O17 Co4 2.070(3) .
O20 Co3 2.129(3) .
Zn1 O5 1.955(2) 2_565
Zn1 O10 1.984(2) 2_666
Zn2 O11 1.929(2) 1_655
Zn2 O3 1.954(2) 2_665
Co3 O9 2.056(2) 2_666
Co4 O4 2.140(2) 2_665
