#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:31:10 +0100 (vie 25 de mar de 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004827.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_7004827
loop_
_publ_author_name
'Wang, Yonghui'
'Bredenkötter, Björn'
'Rieger, Bernhard'
'Volkmer, Dirk'
_publ_section_title
;
 Two-dimensional metal-organic frameworks (MOFs) constructed from
 heterotrinuclear coordination units and 4,4'-biphenyldicarboxylate
 ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              689
_journal_page_last               696
_journal_paper_doi               10.1039/b609733b
_journal_year                    2007
_chemical_formula_moiety         'C48 H38 Co N2 O14 Zn2, 4(C3 H7 N O)'
_chemical_formula_sum            'C60 H66 Co N6 O18 Zn2'
_chemical_formula_weight         1348.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.463(4)
_cell_length_b                   14.819(3)
_cell_length_c                   23.023(5)
_cell_measurement_reflns_used    1510
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.7
_cell_volume                     6485(3)
_computing_cell_refinement       'STOE CELL'
_computing_data_collection       'STOE EXPOSE'
_computing_data_reduction        'STOE INTEGRATE'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50279
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             2796
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         12574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0937P)²+10.0687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                6790
_reflns_number_total             12574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609733b.txt
_cod_data_source_block           wan573
_cod_original_cell_volume        6484(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37968(4) 1.04109(6) 0.57298(3) 0.0267(2) Uani 1 1 d . . .
Co1 Co 0.5000 1.0000 0.5000 0.0193(3) Uani 1 2 d S . .
O1 O 0.3256(2) 0.9821(4) 0.4959(2) 0.0397(12) Uani 1 1 d . . .
O2 O 0.3962(3) 0.9889(4) 0.4423(2) 0.0488(14) Uani 1 1 d . . .
O3 O -0.0468(3) 0.5196(3) 0.1409(2) 0.0387(12) Uani 1 1 d . . .
O4 O -0.0156(2) 0.5797(3) 0.0673(2) 0.0388(11) Uani 1 1 d . . .
O5 O 0.3946(3) 1.1688(3) 0.5620(2) 0.0397(12) Uani 1 1 d . . .
O6 O 0.4844(3) 1.1197(4) 0.5414(3) 0.0551(15) Uani 1 1 d . . .
O7 O 0.3029(2) 1.0340(3) 0.6077(2) 0.0350(11) Uani 1 1 d . . .
N1 N 0.2554(4) 0.9829(5) 0.6746(3) 0.059(2) Uani 1 1 d . . .
C1 C 0.3431(3) 0.9604(5) 0.4506(3) 0.0330(15) Uani 1 1 d . . .
C2 C 0.2923(4) 0.9022(5) 0.4008(3) 0.0357(17) Uani 1 1 d . . .
C3 C 0.2314(4) 0.8726(6) 0.4059(3) 0.049(2) Uani 1 1 d . . .
H3 H 0.2205 0.8901 0.4405 0.058 Uiso 1 1 calc R . .
C4 C 0.1854(4) 0.8171(6) 0.3605(4) 0.051(2) Uani 1 1 d . . .
H4 H 0.1444 0.7970 0.3658 0.062 Uiso 1 1 calc R . .
C5 C 0.1971(4) 0.7909(6) 0.3091(3) 0.0407(18) Uani 1 1 d . . .
C6 C 0.2571(4) 0.8266(7) 0.3017(4) 0.061(3) Uani 1 1 d . . .
H6 H 0.2655 0.8135 0.2652 0.073 Uiso 1 1 calc R . .
C7 C 0.3040(4) 0.8808(7) 0.3472(4) 0.057(2) Uani 1 1 d . . .
H7 H 0.3442 0.9032 0.3414 0.068 Uiso 1 1 calc R . .
C8 C 0.1483(4) 0.7312(5) 0.2619(3) 0.0375(17) Uani 1 1 d . . .
C9 C 0.1054(5) 0.6730(6) 0.2785(3) 0.054(2) Uani 1 1 d . . .
H9 H 0.1094 0.6708 0.3204 0.065 Uiso 1 1 calc R . .
C10 C 0.0564(4) 0.6174(5) 0.2349(3) 0.045(2) Uani 1 1 d . . .
H10 H 0.0287 0.5776 0.2478 0.053 Uiso 1 1 calc R . .
C11 C 0.0488(3) 0.6210(5) 0.1724(3) 0.0344(16) Uani 1 1 d . . .
C12 C 0.0919(4) 0.6782(7) 0.1550(4) 0.059(3) Uani 1 1 d . . .
H12 H 0.0881 0.6801 0.1131 0.070 Uiso 1 1 calc R . .
C13 C 0.1406(4) 0.7327(7) 0.1988(4) 0.059(3) Uani 1 1 d . . .
H13 H 0.1690 0.7715 0.1859 0.070 Uiso 1 1 calc R . .
C14 C -0.0058(4) 0.5673(5) 0.1250(3) 0.0352(17) Uani 1 1 d . . .
C15 C 0.4439(4) 1.1813(5) 0.5441(3) 0.0366(17) Uani 1 1 d . . .
C16 C 0.4603(4) 1.2761(5) 0.5304(4) 0.0406(18) Uani 1 1 d . . .
C17 C 0.5106(5) 1.2915(6) 0.5061(5) 0.071(3) Uani 1 1 d . . .
H17 H 0.5361 1.2432 0.4985 0.085 Uiso 1 1 calc R . .
C18 C 0.5241(5) 1.3803(6) 0.4925(6) 0.073(3) Uani 1 1 d . . .
H18 H 0.5566 1.3899 0.4730 0.088 Uiso 1 1 calc R . .
C19 C 0.4918(4) 1.4534(5) 0.5066(4) 0.0430(19) Uani 1 1 d . . .
C20 C 0.4430(5) 1.4350(6) 0.5320(5) 0.065(3) Uani 1 1 d . . .
H20 H 0.4202 1.4834 0.5431 0.078 Uiso 1 1 calc R . .
C21 C 0.4255(5) 1.3478(6) 0.5423(4) 0.060(3) Uani 1 1 d . . .
H21 H 0.3894 1.3380 0.5575 0.072 Uiso 1 1 calc R . .
C22 C 0.3083(4) 1.0024(5) 0.6590(3) 0.0390(16) Uani 1 1 d . . .
H22 H 0.3538 0.9918 0.6885 0.059 Uiso 1 1 calc R . .
C23 C 0.2668(7) 0.9428(8) 0.7368(5) 0.096(4) Uani 1 1 d . . .
H23A H 0.2565 0.8787 0.7320 0.143 Uiso 1 1 calc R . .
H23B H 0.2359 0.9718 0.7544 0.143 Uiso 1 1 calc R . .
H23C H 0.3153 0.9516 0.7644 0.143 Uiso 1 1 calc R . .
C24 C 0.1842(5) 0.9975(9) 0.6336(6) 0.085(3) Uani 1 1 d . . .
H24A H 0.1622 1.0404 0.6524 0.128 Uiso 1 1 calc R . .
H24B H 0.1587 0.9408 0.6264 0.128 Uiso 1 1 calc R . .
H24C H 0.1835 1.0211 0.5940 0.128 Uiso 1 1 calc R . .
Zn2 Zn 0.37687(4) 0.04167(5) 0.06695(3) 0.0256(2) Uani 1 1 d . . .
Co2 Co 0.5000 0.0000 0.0000 0.0190(3) Uani 1 2 d S . .
O8 O 0.4332(3) -0.0290(3) 0.1412(2) 0.0371(11) Uani 1 1 d . . .
O9 O 0.5052(3) -0.0121(4) 0.0906(2) 0.0539(16) Uani 1 1 d . . .
O10 O 0.8275(2) -0.4715(3) 0.4928(2) 0.0338(11) Uani 1 1 d . . .
O11 O 0.9134(2) -0.4194(3) 0.4651(3) 0.0441(13) Uani 1 1 d . . .
O12 O 0.4087(3) 0.1638(3) 0.0656(2) 0.0365(11) Uani 1 1 d . . .
O13 O 0.4414(2) 0.1199(3) -0.01234(18) 0.0265(9) Uani 1 1 d . . .
O14 O 0.2929(3) 0.0686(4) 0.0873(3) 0.0508(14) Uani 1 1 d . . .
N2 N 0.2055(6) 0.0289(8) 0.1187(6) 0.104(4) Uani 1 1 d . . .
C25 C 0.4910(4) -0.0437(5) 0.1351(3) 0.0326(16) Uani 1 1 d . . .
C26 C 0.5450(4) -0.0984(5) 0.1830(3) 0.0321(16) Uani 1 1 d . . .
C27 C 0.5350(3) -0.1269(5) 0.2373(3) 0.0337(16) Uani 1 1 d . . .
H27 H 0.4937 -0.1111 0.2438 0.040 Uiso 1 1 calc R . .
C28 C 0.5857(4) -0.1778(5) 0.2806(3) 0.0336(16) Uani 1 1 d . . .
H28 H 0.5791 -0.1951 0.3174 0.040 Uiso 1 1 calc R . .
C29 C 0.6460(3) -0.2045(5) 0.2723(3) 0.0284(15) Uani 1 1 d . . .
C30 C 0.6557(4) -0.1769(5) 0.2180(3) 0.0382(17) Uani 1 1 d . . .
H30 H 0.6963 -0.1948 0.2110 0.046 Uiso 1 1 calc R . .
C31 C 0.6059(4) -0.1234(5) 0.1745(3) 0.0396(18) Uani 1 1 d . . .
H31 H 0.6136 -0.1038 0.1387 0.048 Uiso 1 1 calc R . .
C32 C 0.6998(4) -0.2616(5) 0.3201(3) 0.0314(15) Uani 1 1 d . . .
C33 C 0.6784(4) -0.3285(5) 0.3515(3) 0.0378(17) Uani 1 1 d . . .
H33 H 0.6302 -0.3384 0.3421 0.045 Uiso 1 1 calc R . .
C34 C 0.7275(4) -0.3804(5) 0.3963(3) 0.0365(17) Uani 1 1 d . . .
H34 H 0.7125 -0.4250 0.4176 0.044 Uiso 1 1 calc R . .
C35 C 0.7987(3) -0.3674(4) 0.4102(3) 0.0285(14) Uani 1 1 d . . .
C36 C 0.8202(4) -0.3051(5) 0.3770(3) 0.0357(16) Uani 1 1 d . . .
H36 H 0.8682 -0.2989 0.3841 0.043 Uiso 1 1 calc R . .
C37 C 0.7712(3) -0.2518(5) 0.3333(3) 0.0363(16) Uani 1 1 d . . .
H37 H 0.7866 -0.2077 0.3119 0.044 Uiso 1 1 calc R . .
C38 C 0.8516(4) -0.4241(4) 0.4596(3) 0.0296(15) Uani 1 1 d . . .
C39 C 0.4344(3) 0.1781(4) 0.0234(3) 0.0276(14) Uani 1 1 d . . .
C40 C 0.4560(4) 0.2727(5) 0.0170(3) 0.0351(16) Uani 1 1 d . . .
C41 C 0.4739(5) 0.2987(5) -0.0322(4) 0.049(2) Uani 1 1 d . . .
H41 H 0.4741 0.2555 -0.0620 0.059 Uiso 1 1 calc R . .
C42 C 0.4915(5) 0.3866(6) -0.0389(4) 0.057(2) Uani 1 1 d . . .
H42 H 0.5045 0.4024 -0.0727 0.068 Uiso 1 1 calc R . .
C43 C 0.4905(4) 0.4519(5) 0.0038(4) 0.0422(18) Uani 1 1 d . . .
C44 C 0.4735(8) 0.4257(6) 0.0530(5) 0.096(4) Uani 1 1 d . . .
H44 H 0.4750 0.4684 0.0836 0.115 Uiso 1 1 calc R . .
C45 C 0.4544(7) 0.3385(6) 0.0592(5) 0.087(4) Uani 1 1 d . . .
H45 H 0.4401 0.3234 0.0924 0.104 Uiso 1 1 calc R . .
C46 C 0.2575(7) 0.0153(9) 0.0981(6) 0.100(4) Uani 1 1 d . . .
H46 H 0.2666 -0.0452 0.0914 0.150 Uiso 1 1 calc R . .
C47 C 0.1871(9) 0.1225(13) 0.1250(10) 0.172(8) Uani 1 1 d . . .
H47A H 0.2196 0.1469 0.1640 0.258 Uiso 1 1 calc R . .
H47B H 0.1396 0.1251 0.1247 0.258 Uiso 1 1 calc R . .
H47C H 0.1897 0.1576 0.0903 0.258 Uiso 1 1 calc R . .
C48 C 0.1648(8) -0.0429(11) 0.1308(7) 0.133(6) Uani 1 1 d . . .
H48A H 0.1843 -0.1006 0.1255 0.200 Uiso 1 1 calc R . .
H48B H 0.1164 -0.0386 0.1017 0.200 Uiso 1 1 calc R . .
H48C H 0.1663 -0.0378 0.1733 0.200 Uiso 1 1 calc R . .
O15 O 0.2287(14) 0.2891(13) 0.3653(16) 0.342(17) Uani 1 1 d . . .
C49 C 0.2422(10) 0.231(2) 0.4205(13) 0.233(16) Uani 1 1 d . . .
H49 H 0.2866 0.2055 0.4425 0.349 Uiso 1 1 calc R . .
N3 N 0.1890(7) 0.2179(8) 0.4364(6) 0.124(5) Uani 1 1 d . . .
C50 C 0.1261(9) 0.2635(13) 0.4133(8) 0.167(8) Uani 1 1 d . . .
H50A H 0.1224 0.2946 0.3751 0.251 Uiso 1 1 calc R . .
H50B H 0.1240 0.3070 0.4440 0.251 Uiso 1 1 calc R . .
H50C H 0.0876 0.2209 0.4044 0.251 Uiso 1 1 calc R . .
C51 C 0.1960(10) 0.1529(13) 0.4853(8) 0.178(9) Uani 1 1 d . . .
H51A H 0.2318 0.1089 0.4870 0.267 Uiso 1 1 calc R . .
H51B H 0.1514 0.1223 0.4764 0.267 Uiso 1 1 calc R . .
H51C H 0.2095 0.1837 0.5252 0.267 Uiso 1 1 calc R . .
O16 O 0.1758(8) 0.1183(13) 0.7663(8) 0.224(8) Uani 1 1 d . . .
C52 C 0.1225(11) 0.0975(18) 0.7769(10) 0.178(9) Uani 1 1 d . . .
H52 H 0.1224 0.0399 0.7940 0.266 Uiso 1 1 calc R . .
N4 N 0.0712(6) 0.1425(12) 0.7677(6) 0.134(5) Uani 1 1 d . . .
C53 C 0.0756(15) 0.234(2) 0.7383(14) 0.30(2) Uani 1 1 d . . .
H53A H 0.1223 0.2594 0.7588 0.450 Uiso 1 1 calc R . .
H53B H 0.0410 0.2751 0.7434 0.450 Uiso 1 1 calc R . .
H53C H 0.0662 0.2264 0.6941 0.450 Uiso 1 1 calc R . .
C54 C 0.0138(9) 0.1254(15) 0.7860(10) 0.183(9) Uani 1 1 d . . .
H54A H 0.0240 0.0730 0.8131 0.275 Uiso 1 1 calc R . .
H54B H -0.0280 0.1141 0.7492 0.275 Uiso 1 1 calc R . .
H54C H 0.0060 0.1773 0.8082 0.275 Uiso 1 1 calc R . .
O17 O 0.3454(5) 0.5858(6) 0.5652(5) 0.123(3) Uani 1 1 d . . .
C55 C 0.2949(7) 0.6314(9) 0.5685(6) 0.092(4) Uani 1 1 d . . .
H55 H 0.2539 0.5995 0.5653 0.138 Uiso 1 1 calc R . .
N5 N 0.2941(4) 0.7177(6) 0.5760(4) 0.064(2) Uani 1 1 d . . .
C56 C 0.2325(7) 0.7607(11) 0.5800(7) 0.120(5) Uani 1 1 d . . .
H56A H 0.1959 0.7160 0.5737 0.181 Uiso 1 1 calc R . .
H56B H 0.2158 0.8070 0.5481 0.181 Uiso 1 1 calc R . .
H56C H 0.2445 0.7880 0.6210 0.181 Uiso 1 1 calc R . .
C57 C 0.3527(8) 0.7712(9) 0.5763(8) 0.137(6) Uani 1 1 d . . .
H57A H 0.3947 0.7529 0.6111 0.206 Uiso 1 1 calc R . .
H57B H 0.3432 0.8344 0.5808 0.206 Uiso 1 1 calc R . .
H57C H 0.3599 0.7623 0.5374 0.206 Uiso 1 1 calc R . .
O18 O 0.4638(14) 0.5580(9) 0.1701(7) 0.262(11) Uani 1 1 d . . .
C58 C 0.466(2) 0.6087(14) 0.2131(11) 0.242(18) Uani 1 1 d . . .
H58 H 0.5047 0.6448 0.2354 0.363 Uiso 1 1 calc R . .
N6 N 0.401(2) 0.607(2) 0.2260(15) 0.27(2) Uani 1 1 d . . .
C59 C 0.328(3) 0.597(4) 0.198(2) 0.59(7) Uani 1 1 d . . .
H59A H 0.3087 0.6479 0.1709 0.878 Uiso 1 1 calc R . .
H59B H 0.3082 0.5927 0.2296 0.878 Uiso 1 1 calc R . .
H59C H 0.3180 0.5417 0.1729 0.878 Uiso 1 1 calc R . .
C60 C 0.4287(12) 0.6686(18) 0.2786(11) 0.199(11) Uani 1 1 d . . .
H60A H 0.4633 0.6376 0.3136 0.298 Uiso 1 1 calc R . .
H60B H 0.3907 0.6899 0.2905 0.298 Uiso 1 1 calc R . .
H60C H 0.4507 0.7196 0.2666 0.298 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O1 Zn1 O3 122.9(2) . 4_676 ?
O1 Zn1 O5 112.8(2) . . ?
O3 Zn1 O5 116.2(2) 4_676 . ?
O1 Zn1 O7 94.4(2) . . ?
O3 Zn1 O7 98.1(2) 4_676 . ?
O5 Zn1 O7 106.6(2) . . ?
O2 Co1 O2 180.000(1) 3_676 . ?
O2 Co1 O4 91.7(2) 3_676 2 ?
O2 Co1 O4 88.3(2) . 2 ?
O2 Co1 O4 88.3(2) 3_676 4_676 ?
O2 Co1 O4 91.7(2) . 4_676 ?
O4 Co1 O4 180.000(1) 2 4_676 ?
O2 Co1 O6 86.2(2) 3_676 . ?
O2 Co1 O6 93.8(2) . . ?
O4 Co1 O6 87.1(2) 2 . ?
O4 Co1 O6 92.9(2) 4_676 . ?
O2 Co1 O6 93.8(2) 3_676 3_676 ?
O2 Co1 O6 86.2(2) . 3_676 ?
O4 Co1 O6 92.9(2) 2 3_676 ?
O4 Co1 O6 87.1(2) 4_676 3_676 ?
O6 Co1 O6 180.000(1) . 3_676 ?
C1 O1 Zn1 129.6(4) . . ?
C1 O2 Co1 132.9(5) . . ?
C14 O3 Zn1 115.4(4) . 4_575 ?
C14 O4 Co1 133.5(5) . 2_545 ?
C15 O5 Zn1 112.1(5) . . ?
C15 O6 Co1 149.0(5) . . ?
C22 O7 Zn1 126.3(5) . . ?
C22 N1 C24 122.4(8) . . ?
C22 N1 C23 120.6(9) . . ?
C24 N1 C23 117.0(8) . . ?
O2 C1 O1 124.8(6) . . ?
O2 C1 C2 118.3(6) . . ?
O1 C1 C2 116.7(6) . . ?
C3 C2 C7 118.0(6) . . ?
C3 C2 C1 120.9(6) . . ?
C7 C2 C1 121.0(7) . . ?
C2 C3 C4 120.8(7) . . ?
C5 C4 C3 122.6(7) . . ?
C4 C5 C6 116.5(7) . . ?
C4 C5 C8 121.9(7) . . ?
C6 C5 C8 121.5(7) . . ?
C7 C6 C5 121.3(7) . . ?
C2 C7 C6 120.6(7) . . ?
C9 C8 C13 117.1(6) . . ?
C9 C8 C5 120.0(6) . . ?
C13 C8 C5 122.8(7) . . ?
C8 C9 C10 122.2(7) . . ?
C11 C10 C9 119.8(7) . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 C14 120.4(6) . . ?
C10 C11 C14 120.7(7) . . ?
C13 C12 C11 120.7(7) . . ?
C12 C13 C8 121.3(8) . . ?
O3 C14 O4 121.3(6) . . ?
O3 C14 C11 119.7(6) . . ?
O4 C14 C11 118.4(7) . . ?
O5 C15 O6 122.9(7) . . ?
O5 C15 C16 118.9(6) . . ?
O6 C15 C16 117.9(7) . . ?
C21 C16 C17 118.9(8) . . ?
C21 C16 C15 120.8(7) . . ?
C17 C16 C15 120.3(7) . . ?
C16 C17 C18 119.4(8) . . ?
C19 C18 C17 122.5(8) . . ?
C20 C19 C18 116.1(7) . . ?
C20 C19 C19 122.2(9) . 3_686 ?
C18 C19 C19 121.7(9) . 3_686 ?
C19 C20 C21 122.5(8) . . ?
C16 C21 C20 120.5(8) . . ?
O7 C22 N1 124.2(8) . . ?
O12 Zn2 O10 124.0(2) . 4 ?
O12 Zn2 O8 114.8(2) . . ?
O10 Zn2 O8 115.2(2) 4 . ?
O12 Zn2 O14 98.2(2) . . ?
O10 Zn2 O14 95.9(2) 4 . ?
O8 Zn2 O14 100.5(2) . . ?
O11 Co2 O11 180.0(4) 4 2_655 ?
O11 Co2 O9 86.6(2) 4 3_655 ?
O11 Co2 O9 93.4(2) 2_655 3_655 ?
O11 Co2 O9 93.4(2) 4 . ?
O11 Co2 O9 86.6(2) 2_655 . ?
O9 Co2 O9 180.0(5) 3_655 . ?
O11 Co2 O13 85.84(18) 4 3_655 ?
O11 Co2 O13 94.16(18) 2_655 3_655 ?
O9 Co2 O13 91.34(18) 3_655 3_655 ?
O9 Co2 O13 88.66(18) . 3_655 ?
O11 Co2 O13 94.16(18) 4 . ?
O11 Co2 O13 85.84(18) 2_655 . ?
O9 Co2 O13 88.66(18) 3_655 . ?
O9 Co2 O13 91.34(18) . . ?
O13 Co2 O13 180.0(3) 3_655 . ?
C25 O8 Zn2 105.5(4) . . ?
C25 O9 Co2 156.9(5) . . ?
C38 O10 Zn2 129.8(4) . 4_656 ?
C38 O11 Co2 136.1(5) . 2_645 ?
C39 O12 Zn2 113.8(4) . . ?
C39 O13 Co2 134.5(4) . . ?
C46 O14 Zn2 125.4(7) . . ?
C46 N2 C48 123.5(13) . . ?
C46 N2 C47 116.8(12) . . ?
C48 N2 C47 119.6(12) . . ?
O9 C25 O8 122.4(6) . . ?
O9 C25 C26 118.6(7) . . ?
O8 C25 C26 119.0(6) . . ?
C31 C26 C27 118.9(6) . . ?
C31 C26 C25 120.2(6) . . ?
C27 C26 C25 120.9(7) . . ?
C28 C27 C26 119.5(7) . . ?
C27 C28 C29 122.2(6) . . ?
C28 C29 C30 118.3(6) . . ?
C28 C29 C32 120.8(6) . . ?
C30 C29 C32 120.9(6) . . ?
C31 C30 C29 120.3(7) . . ?
C30 C31 C26 120.7(6) . . ?
C37 C32 C33 118.0(6) . . ?
C37 C32 C29 122.1(6) . . ?
C33 C32 C29 119.9(6) . . ?
C34 C33 C32 120.4(7) . . ?
C33 C34 C35 120.5(7) . . ?
C36 C35 C34 119.6(6) . . ?
C36 C35 C38 120.5(6) . . ?
C34 C35 C38 119.9(6) . . ?
C35 C36 C37 119.8(6) . . ?
C36 C37 C32 121.6(7) . . ?
O11 C38 O10 125.9(6) . . ?
O11 C38 C35 118.3(6) . . ?
O10 C38 C35 115.8(6) . . ?
O13 C39 O12 124.7(6) . . ?
O13 C39 C40 118.5(6) . . ?
O12 C39 C40 116.7(6) . . ?
C41 C40 C45 117.8(7) . . ?
C41 C40 C39 121.7(6) . . ?
C45 C40 C39 120.4(7) . . ?
C40 C41 C42 121.4(7) . . ?
C41 C42 C43 120.5(8) . . ?
C44 C43 C42 117.9(8) . . ?
C44 C43 C43 121.6(9) . 3_665 ?
C42 C43 C43 120.5(8) . 3_665 ?
C43 C44 C45 121.8(8) . . ?
C44 C45 C40 120.4(8) . . ?
O14 C46 N2 128.2(12) . . ?
N3 C49 O15 115(2) . . ?
C49 N3 C50 126(2) . . ?
C49 N3 C51 118.2(19) . . ?
C50 N3 C51 115.9(17) . . ?
N4 C52 O16 127(3) . . ?
C52 N4 C54 128(2) . . ?
C52 N4 C53 112.4(19) . . ?
C54 N4 C53 118.8(16) . . ?
O17 C55 N5 126.2(12) . . ?
C55 N5 C57 119.7(11) . . ?
C55 N5 C56 120.0(11) . . ?
C57 N5 C56 120.2(11) . . ?
O18 C58 N6 113(3) . . ?
C59 N6 C60 119(3) . . ?
C59 N6 C58 143(4) . . ?
C60 N6 C58 93(3) . . ?
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
Zn1 O1 1.919(5) . ?
Zn1 O3 1.942(4) 4_676 ?
Zn1 O5 1.948(5) . ?
Zn1 O7 2.012(5) . ?
Co1 O2 2.052(5) 3_676 ?
Co1 O2 2.052(5) . ?
Co1 O4 2.066(5) 2 ?
Co1 O4 2.066(5) 4_676 ?
Co1 O6 2.094(5) . ?
Co1 O6 2.094(5) 3_676 ?
O1 C1 1.263(8) . ?
O2 C1 1.245(8) . ?
O3 C14 1.252(8) . ?
O3 Zn1 1.942(4) 4_575 ?
O4 C14 1.280(8) . ?
O4 Co1 2.066(5) 2_545 ?
O5 C15 1.237(9) . ?
O6 C15 1.250(9) . ?
O7 C22 1.236(8) . ?
N1 C22 1.293(10) . ?
N1 C24 1.429(13) . ?
N1 C23 1.486(11) . ?
C1 C2 1.502(9) . ?
C2 C3 1.367(10) . ?
C2 C7 1.378(10) . ?
C3 C4 1.387(10) . ?
C4 C5 1.350(10) . ?
C5 C6 1.403(11) . ?
C5 C8 1.468(9) . ?
C6 C7 1.385(11) . ?
C8 C9 1.381(10) . ?
C8 C13 1.403(10) . ?
C9 C10 1.394(9) . ?
C10 C11 1.391(10) . ?
C11 C12 1.386(11) . ?
C11 C14 1.472(9) . ?
C12 C13 1.384(10) . ?
C15 C16 1.504(10) . ?
C16 C21 1.362(11) . ?
C16 C17 1.362(11) . ?
C17 C18 1.403(11) . ?
C18 C19 1.369(11) . ?
C19 C20 1.361(11) . ?
C19 C19 1.478(14) 3_686 ?
C20 C21 1.384(12) . ?
Zn2 O12 1.927(5) . ?
Zn2 O10 1.933(4) 4 ?
Zn2 O8 1.972(4) . ?
Zn2 O14 1.981(5) . ?
Co2 O11 2.039(4) 4 ?
Co2 O11 2.039(4) 2_655 ?
Co2 O9 2.057(4) 3_655 ?
Co2 O9 2.057(4) . ?
Co2 O13 2.103(4) 3_655 ?
Co2 O13 2.103(4) . ?
O8 C25 1.260(8) . ?
O9 C25 1.255(8) . ?
O10 C38 1.265(8) . ?
O10 Zn2 1.933(4) 4_656 ?
O11 C38 1.225(8) . ?
O11 Co2 2.039(4) 2_645 ?
O12 C39 1.281(8) . ?
O13 C39 1.237(7) . ?
O14 C46 1.160(13) . ?
N2 C46 1.330(14) . ?
N2 C48 1.441(15) . ?
N2 C47 1.458(18) . ?
C25 C26 1.480(9) . ?
C26 C31 1.383(10) . ?
C26 C27 1.403(9) . ?
C27 C28 1.370(9) . ?
C28 C29 1.376(9) . ?
C29 C30 1.397(9) . ?
C29 C32 1.496(9) . ?
C30 C31 1.383(9) . ?
C32 C37 1.386(9) . ?
C32 C33 1.390(10) . ?
C33 C34 1.377(9) . ?
C34 C35 1.385(9) . ?
C35 C36 1.369(9) . ?
C35 C38 1.504(9) . ?
C36 C37 1.375(9) . ?
C39 C40 1.494(10) . ?
C40 C41 1.369(10) . ?
C40 C45 1.386(10) . ?
C41 C42 1.376(11) . ?
C42 C43 1.385(11) . ?
C43 C44 1.359(11) . ?
C43 C43 1.506(15) 3_665 ?
C44 C45 1.372(12) . ?
O15 C49 1.47(3) . ?
C49 N3 1.28(2) . ?
N3 C50 1.374(17) . ?
N3 C51 1.45(2) . ?
O16 C52 1.24(2) . ?
C52 N4 1.19(2) . ?
N4 C54 1.41(2) . ?
N4 C53 1.54(3) . ?
O17 C55 1.260(13) . ?
C55 N5 1.292(13) . ?
N5 C57 1.436(14) . ?
N5 C56 1.445(14) . ?
O18 C58 1.23(3) . ?
C58 N6 1.46(5) . ?
N6 C59 1.39(6) . ?
N6 C60 1.45(4) . ?
