#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:02:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179464 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/61/4336123.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_4336123
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
'C42 H26 Co N6 O19 Zn3,0.09(O2), 9.83(O), H2 O'
_chemical_formula_sum            'C42 H28 Co N6 O30 Zn3'
_chemical_formula_weight         1351.74
_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                73.758(5)
_cell_angle_beta                 89.749(5)
_cell_angle_gamma                79.948(5)
_cell_formula_units_Z            2
_cell_length_a                   11.361(5)
_cell_length_b                   15.862(5)
_cell_length_c                   16.279(5)
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    298(2)
_cell_volume                     2770.2(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34797
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         9642
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0530
_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)+(0.1129P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                6964
_reflns_number_total             9642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400536e_si_002_2.cif
_cod_data_source_block           4
_cod_database_code               4336123
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1154(5) 0.2292(4) 0.1229(3) 0.0437(12) Uani 1 1 d . . .
C2 C 0.0583(4) 0.2018(3) 0.0541(3) 0.0392(11) Uani 1 1 d . . .
C3 C -0.0070(5) 0.1338(3) 0.0746(3) 0.0484(13) Uani 1 1 d . . .
H3 H -0.0197 0.1065 0.1316 0.058 Uiso 1 1 calc R . .
C4 C -0.0538(5) 0.1065(4) 0.0099(3) 0.0498(13) Uani 1 1 d . . .
H4 H -0.0983 0.0609 0.0235 0.060 Uiso 1 1 calc R . .
C5 C -0.0345(4) 0.1468(3) -0.0750(3) 0.0408(11) Uani 1 1 d . . .
H5 H -0.0646 0.1271 -0.1179 0.049 Uiso 1 1 calc R . .
C6 C 0.0285(4) 0.2154(3) -0.0963(3) 0.0297(9) Uani 1 1 d . . .
C7 C 0.0732(4) 0.2441(3) -0.0313(3) 0.0340(10) Uani 1 1 d . . .
H7 H 0.1134 0.2922 -0.0452 0.041 Uiso 1 1 calc R . .
C8 C -0.0321(4) 0.2998(3) -0.2407(3) 0.0316(10) Uani 1 1 d . . .
C9 C 0.0128(4) 0.3279(3) -0.3291(3) 0.0341(10) Uani 1 1 d . . .
C10 C -0.0519(5) 0.3723(4) -0.4045(3) 0.0526(14) Uani 1 1 d . . .
H10 H -0.1345 0.3893 -0.4051 0.063 Uiso 1 1 calc R . .
C11 C 0.0080(5) 0.3912(4) -0.4789(4) 0.0625(16) Uani 1 1 d . . .
H11 H -0.0348 0.4210 -0.5304 0.075 Uiso 1 1 calc R . .
C12 C 0.1308(5) 0.3667(4) -0.4785(3) 0.0510(14) Uani 1 1 d . . .
H12 H 0.1713 0.3793 -0.5290 0.061 Uiso 1 1 calc R . .
C13 C 0.1919(4) 0.3229(3) -0.4005(3) 0.0334(10) Uani 1 1 d . . .
C14 C 0.3226(4) 0.2863(3) -0.3841(3) 0.0354(10) Uani 1 1 d . . .
C15 C 0.4666(4) 0.1887(3) -0.2774(3) 0.0312(10) Uani 1 1 d . . .
C16 C 0.5515(4) 0.2248(3) -0.2455(4) 0.0461(13) Uani 1 1 d . . .
H16 H 0.5330 0.2824 -0.2401 0.055 Uiso 1 1 calc R . .
C17 C 0.6656(5) 0.1743(4) -0.2211(4) 0.0601(16) Uani 1 1 d . . .
H17 H 0.7240 0.1987 -0.2006 0.072 Uiso 1 1 calc R . .
C18 C 0.6920(4) 0.0875(3) -0.2276(4) 0.0476(13) Uani 1 1 d . . .
H18 H 0.7682 0.0540 -0.2113 0.057 Uiso 1 1 calc R . .
C19 C 0.6070(4) 0.0510(3) -0.2575(3) 0.0331(10) Uani 1 1 d . . .
C20 C 0.4921(4) 0.1024(3) -0.2817(3) 0.0348(10) Uani 1 1 d . . .
H20 H 0.4330 0.0776 -0.3007 0.042 Uiso 1 1 calc R . .
C22 C 0.1457(5) 0.1360(3) -0.5389(3) 0.0397(11) Uani 1 1 d . . .
C23 C 0.1046(4) 0.1090(3) -0.4491(3) 0.0336(10) Uani 1 1 d . . .
C24 C 0.0018(5) 0.0740(4) -0.4306(3) 0.0487(13) Uani 1 1 d . . .
H23 H -0.0435 0.0663 -0.4745 0.058 Uiso 1 1 calc R . .
C25 C -0.0352(5) 0.0501(4) -0.3472(4) 0.0541(15) Uani 1 1 d . . .
H24 H -0.1033 0.0247 -0.3350 0.065 Uiso 1 1 calc R . .
C26 C 0.0303(5) 0.0643(3) -0.2820(3) 0.0439(12) Uani 1 1 d . . .
H25 H 0.0047 0.0498 -0.2263 0.053 Uiso 1 1 calc R . .
C27 C 0.1341(4) 0.1003(3) -0.2998(3) 0.0296(9) Uani 1 1 d . . .
C30 C 0.2978(4) 0.0819(3) -0.0993(3) 0.0342(10) Uani 1 1 d . . .
C31 C 0.3450(4) 0.0345(3) -0.0180(3) 0.0438(12) Uani 1 1 d . . .
H30 H 0.3461 -0.0266 0.0018 0.053 Uiso 1 1 calc R . .
C32 C 0.3902(5) 0.0777(4) 0.0334(3) 0.0550(15) Uani 1 1 d . . .
H31 H 0.4216 0.0455 0.0880 0.066 Uiso 1 1 calc R . .
C33 C 0.3898(4) 0.1670(4) 0.0057(3) 0.0459(13) Uani 1 1 d . . .
H32 H 0.4211 0.1960 0.0406 0.055 Uiso 1 1 calc R . .
C34 C 0.3413(4) 0.2142(3) -0.0763(3) 0.0362(11) Uani 1 1 d . . .
C35 C 0.3218(4) 0.3121(3) -0.1181(3) 0.0376(11) Uani 1 1 d . . .
C36 C 0.2243(4) 0.4262(3) -0.2379(3) 0.0339(10) Uani 1 1 d . . .
C37 C 0.2954(5) 0.4675(3) -0.2999(4) 0.0487(13) Uani 1 1 d . . .
H36 H 0.3685 0.4362 -0.3101 0.058 Uiso 1 1 calc R . .
C38 C 0.2581(5) 0.5552(4) -0.3465(4) 0.0577(15) Uani 1 1 d . . .
H37 H 0.3068 0.5831 -0.3875 0.069 Uiso 1 1 calc R . .
C39 C 0.1500(5) 0.6016(3) -0.3329(4) 0.0501(13) Uani 1 1 d . . .
H38 H 0.1261 0.6609 -0.3647 0.060 Uiso 1 1 calc R . .
C40 C 0.0766(4) 0.5619(3) -0.2731(3) 0.0415(12) Uani 1 1 d . . .
C41 C 0.1140(4) 0.4735(3) -0.2245(3) 0.0364(11) Uani 1 1 d . . .
H40 H 0.0653 0.4461 -0.1831 0.044 Uiso 1 1 calc R . .
C21 C 0.3695(4) 0.0431(3) 0.2645(3) 0.0383(11) Uani 1 1 d . . .
C42 C 0.0426(5) 0.3874(3) 0.2584(3) 0.0462(13) Uani 1 1 d . . .
N4 N 0.1980(3) 0.1177(2) -0.2338(2) 0.0307(8) Uani 1 1 d . . .
N5 N 0.2963(3) 0.1710(2) -0.1257(2) 0.0302(8) Uani 1 1 d . . .
N6 N 0.2584(3) 0.3347(2) -0.1914(2) 0.0312(8) Uani 1 1 d . . .
N3 N 0.3484(3) 0.2395(2) -0.3029(2) 0.0307(8) Uani 1 1 d . . .
N2 N 0.1317(3) 0.3038(2) -0.3297(2) 0.0286(8) Uani 1 1 d . . .
N1 N 0.0550(3) 0.2538(2) -0.1832(2) 0.0294(8) Uani 1 1 d . . .
O3 O 0.2459(3) -0.0305(2) -0.1552(2) 0.0487(9) Uani 1 1 d . . .
O4 O 0.3609(3) 0.3633(3) -0.0827(2) 0.0564(10) Uani 1 1 d . . .
O1W O 0.4783(4) 0.1254(4) 0.4052(3) 0.0824(14) Uani 1 1 d D . .
O2 O 0.3945(3) 0.3000(2) -0.4438(2) 0.0518(9) Uani 1 1 d . . .
O2W O 0.6702(4) 0.1174(3) 0.2777(3) 0.0781(14) Uani 1 1 d . . .
O1 O -0.1407(3) 0.3195(2) -0.2264(2) 0.0457(8) Uani 1 1 d . . .
O3W O 0.5756(4) 0.2853(3) 0.3133(3) 0.0770(13) Uani 1 1 d . . .
O9 O 0.2429(3) 0.1624(3) -0.5523(2) 0.0514(9) Uani 1 1 d . . .
O4W O 0.5104(4) 0.2705(3) 0.1457(3) 0.0736(12) Uani 1 1 d . . .
O10 O 0.0813(4) 0.1317(2) -0.5990(2) 0.0510(9) Uani 1 1 d . . .
O5W O 0.3621(7) 0.4471(5) 0.1963(5) 0.138(3) Uani 1 1 d . . .
O5 O 0.1899(4) 0.2798(3) 0.1008(2) 0.0593(10) Uani 1 1 d . . .
O6W O 0.2863(8) 0.4300(4) 0.0488(4) 0.137(3) Uani 1 1 d D . .
O6 O 0.0885(4) 0.1977(3) 0.1988(2) 0.0654(11) Uani 1 1 d . . .
O7W O 0.6836(6) 0.0677(5) 0.5180(5) 0.135(2) Uani 1 1 d . . .
O7 O 0.4444(3) 0.0905(2) 0.2336(3) 0.0508(9) Uani 1 1 d . . .
O8W O 0.6700(7) 0.1997(4) 0.0513(5) 0.157(3) Uani 1 1 d . . .
O8 O 0.2773(3) 0.0658(2) 0.3008(3) 0.0616(11) Uani 1 1 d . . .
O9W O 0.3766(5) 0.3627(3) -0.6171(3) 0.0888(15) Uani 1 1 d . . .
O11 O 0.0977(3) 0.4214(2) 0.1940(3) 0.0616(11) Uani 1 1 d . . .
O10W O -0.2322(6) 0.3333(4) -0.0673(4) 0.131(2) Uani 1 1 d . . .
O12 O 0.0781(4) 0.3141(3) 0.3124(3) 0.0762(14) Uani 1 1 d U . .
O11W O -0.3324(5) 0.4506(4) -0.3114(4) 0.1000(18) Uani 1 1 d D . .
O13 O 0.3233(3) 0.2614(2) 0.2707(2) 0.0406(8) Uani 1 1 d . . .
O13W O 0.6410(13) 0.4146(9) 0.1504(9) 0.246(6) Uani 1 1 d . . .
Co Co 0.21527(5) 0.23682(3) -0.22784(3) 0.02502(16) Uani 1 1 d . . .
Zn1 Zn 0.18730(5) 0.19025(4) 0.30397(3) 0.03767(17) Uani 1 1 d . . .
Zn2 Zn 0.49506(5) 0.18933(4) 0.27297(4) 0.04710(19) Uani 1 1 d D . .
Zn3 Zn 0.25051(6) 0.35657(4) 0.16522(4) 0.0490(2) Uani 1 1 d D . .
O14W O -0.1733(10) 0.2854(10) 0.1787(11) 0.256(7) Uani 1 1 d . . .
O15A O -0.4464(8) 0.4366(7) -0.0772(19) 0.430(19) Uani 0.827(9) 1 d P A 1
O16A O -0.4428(11) 0.4168(11) -0.4446(6) 0.183(7) Uani 0.827(9) 1 d P A 1
O17A O -0.1684(9) 0.1626(7) -0.6273(8) 0.159(5) Uani 0.827(9) 1 d P A 1
O16B O -0.427(7) 0.344(4) -0.424(6) 0.24(4) Uani 0.173(9) 1 d P A 2
O17B O -0.1381(16) 0.1955(14) -0.7059(16) 0.043(6) Uani 0.173(9) 1 d P A 2
C28 C 0.1729(4) 0.1206(3) -0.3828(3) 0.0325(10) Uani 1 1 d . . .
H27 H 0.2441 0.1420 -0.3945 0.039 Uiso 1 1 calc R . .
C29 C 0.2438(4) 0.0508(3) -0.1654(3) 0.0335(10) Uani 1 1 d . . .
O15B O -0.3525(14) 0.4672(10) -0.0560(11) 0.028(5) Uani 0.173(9) 1 d P A 2
O12A O 0.1065(18) 0.5774(11) -0.0327(10) 0.275(10) Uani 0.827(9) 1 d P A 1
O12B O -0.007(4) 0.522(3) 0.019(3) 0.123(15) Uiso 0.173(9) 1 d P . 2
H1WA H 0.538(3) 0.094(7) 0.441(2) 0.184 Uiso 1 1 d D . .
H1WB H 0.413(3) 0.132(7) 0.433(2) 0.184 Uiso 1 1 d D . .
H6WA H 0.329(9) 0.408(4) 0.012(3) 0.184 Uiso 1 1 d D . .
H6WB H 0.240(7) 0.479(5) 0.020(3) 0.184 Uiso 1 1 d D . .
H11A H -0.278(7) 0.415(6) -0.274(5) 0.184 Uiso 1 1 d D . .
H11B H -0.303(9) 0.459(8) -0.362(3) 0.184 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'
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
O5 C1 O6 124.5(5) . .
O5 C1 C2 117.3(4) . .
O6 C1 C2 118.2(5) . .
C3 C2 C7 119.7(5) . .
C3 C2 C1 120.6(4) . .
C7 C2 C1 119.7(4) . .
C2 C3 C4 119.6(5) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 120.2(5) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C6 C5 C4 120.6(5) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 119.0(4) . .
C5 C6 N1 121.0(4) . .
C7 C6 N1 119.8(4) . .
C2 C7 C6 120.7(4) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
O1 C8 N1 126.4(4) . .
O1 C8 C9 121.4(4) . .
N1 C8 C9 112.2(4) . .
N2 C9 C10 119.8(4) . .
N2 C9 C8 111.8(4) . .
C10 C9 C8 128.4(4) . .
C9 C10 C11 118.6(5) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C10 C11 C12 121.1(5) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C11 C12 C13 118.0(5) . .
C11 C12 H12 121.0 . .
C13 C12 H12 121.0 . .
N2 C13 C12 119.8(4) . .
N2 C13 C14 112.0(4) . .
C12 C13 C14 128.1(4) . .
O2 C14 N3 127.2(4) . .
O2 C14 C13 120.9(4) . .
N3 C14 C13 111.9(4) . .
C20 C15 C16 120.3(4) . .
C20 C15 N3 119.1(4) . .
C16 C15 N3 120.5(4) . .
C15 C16 C17 119.5(4) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 120.0(5) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 C17 120.6(5) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 119.1(4) . .
C18 C19 C21 122.6(4) . 2_655
C20 C19 C21 118.3(4) . 2_655
C15 C20 C19 120.6(4) . .
C15 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
O9 C22 O10 121.2(5) . .
O9 C22 C23 119.7(4) . .
O10 C22 C23 119.2(4) . .
O9 C22 Zn1 66.1(3) . 1_554
O10 C22 Zn1 55.2(3) . 1_554
C23 C22 Zn1 172.7(4) . 1_554
C24 C23 C28 119.6(4) . .
C24 C23 C22 121.7(4) . .
C28 C23 C22 118.8(4) . .
C23 C24 C25 120.8(5) . .
C23 C24 H23 119.6 . .
C25 C24 H23 119.6 . .
C26 C25 C24 119.6(5) . .
C26 C25 H24 120.2 . .
C24 C25 H24 120.2 . .
C25 C26 C27 120.2(5) . .
C25 C26 H25 119.9 . .
C27 C26 H25 119.9 . .
C28 C27 C26 119.7(4) . .
C28 C27 N4 120.3(4) . .
C26 C27 N4 119.9(4) . .
N5 C30 C31 118.5(4) . .
N5 C30 C29 111.6(4) . .
C31 C30 C29 129.8(4) . .
C32 C31 C30 119.9(5) . .
C32 C31 H30 120.1 . .
C30 C31 H30 120.1 . .
C33 C32 C31 121.0(5) . .
C33 C32 H31 119.5 . .
C31 C32 H31 119.5 . .
C32 C33 C34 118.5(5) . .
C32 C33 H32 120.8 . .
C34 C33 H32 120.8 . .
N5 C34 C33 119.8(5) . .
N5 C34 C35 111.4(4) . .
C33 C34 C35 128.6(4) . .
O4 C35 N6 127.3(5) . .
O4 C35 C34 120.7(4) . .
N6 C35 C34 112.0(4) . .
C37 C36 C41 119.4(4) . .
C37 C36 N6 121.1(4) . .
C41 C36 N6 119.4(4) . .
C38 C37 C36 120.0(5) . .
C38 C37 H36 120.0 . .
C36 C37 H36 120.0 . .
C39 C38 C37 120.5(5) . .
C39 C38 H37 119.7 . .
C37 C38 H37 119.7 . .
C38 C39 C40 120.8(5) . .
C38 C39 H38 119.6 . .
C40 C39 H38 119.6 . .
C39 C40 C41 119.3(5) . .
C39 C40 C42 120.9(4) . 2_565
C41 C40 C42 119.8(5) . 2_565
C36 C41 C40 120.0(4) . .
C36 C41 H40 120.0 . .
C40 C41 H40 120.0 . .
O7 C21 O8 126.4(5) . .
O7 C21 C19 116.5(4) . 2_655
O8 C21 C19 117.0(4) . 2_655
O12 C42 O11 125.5(5) . .
O12 C42 C40 116.1(5) . 2_565
O11 C42 C40 118.4(5) . 2_565
C29 N4 C27 120.0(4) . .
C29 N4 Co 114.8(3) . .
C27 N4 Co 125.0(3) . .
C34 N5 C30 122.2(4) . .
C34 N5 Co 118.9(3) . .
C30 N5 Co 118.5(3) . .
C35 N6 C36 120.0(4) . .
C35 N6 Co 116.1(3) . .
C36 N6 Co 123.9(3) . .
C14 N3 C15 119.9(4) . .
C14 N3 Co 115.8(3) . .
C15 N3 Co 124.1(3) . .
C13 N2 C9 122.7(4) . .
C13 N2 Co 118.5(3) . .
C9 N2 Co 118.7(3) . .
C8 N1 C6 120.5(4) . .
C8 N1 Co 115.5(3) . .
C6 N1 Co 123.9(3) . .
Zn2 O1W H1WA 125(2) . .
Zn2 O1W H1WB 124.5(19) . .
H1WA O1W H1WB 110(3) . .
C22 O9 Zn1 84.6(3) . 1_554
C22 O10 Zn1 95.4(3) . 1_554
C1 O5 Zn3 128.6(3) . .
Zn3 O6W H6WA 123(3) . .
Zn3 O6W H6WB 124(3) . .
H6WA O6W H6WB 108(3) . .
C1 O6 Zn1 125.4(4) . .
C21 O7 Zn2 128.6(3) . .
C21 O8 Zn1 131.6(3) . .
C42 O11 Zn3 121.4(3) . .
C42 O12 Zn1 132.9(4) . .
H11A O11W H11B 108(3) . .
Zn3 O13 Zn1 101.45(15) . .
Zn3 O13 Zn2 121.37(16) . .
Zn1 O13 Zn2 117.39(15) . .
N5 Co N2 179.05(16) . .
N5 Co N3 99.17(15) . .
N2 Co N3 81.72(15) . .
N5 Co N6 81.48(16) . .
N2 Co N6 98.19(15) . .
N3 Co N6 90.41(15) . .
N5 Co N1 97.48(15) . .
N2 Co N1 81.64(15) . .
N3 Co N1 163.36(15) . .
N6 Co N1 92.33(15) . .
N5 Co N4 81.89(15) . .
N2 Co N4 98.44(15) . .
N3 Co N4 91.73(15) . .
N6 Co N4 163.37(15) . .
N1 Co N4 90.33(15) . .
O6 Zn1 O13 110.23(15) . .
O6 Zn1 O8 89.31(19) . .
O13 Zn1 O8 99.06(14) . .
O6 Zn1 O10 101.07(15) . 1_556
O13 Zn1 O10 147.07(13) . 1_556
O8 Zn1 O10 91.09(15) . 1_556
O6 Zn1 O12 89.28(19) . .
O13 Zn1 O12 86.65(16) . .
O8 Zn1 O12 174.25(16) . .
O10 Zn1 O12 83.71(16) 1_556 .
O6 Zn1 O9 159.68(15) . 1_556
O13 Zn1 O9 89.57(13) . 1_556
O8 Zn1 O9 92.07(16) . 1_556
O10 Zn1 O9 58.64(13) 1_556 1_556
O12 Zn1 O9 87.32(16) . 1_556
O6 Zn1 C22 130.38(16) . 1_556
O13 Zn1 C22 118.18(15) . 1_556
O8 Zn1 C22 93.25(16) . 1_556
O10 Zn1 C22 29.40(14) 1_556 1_556
O12 Zn1 C22 83.43(15) . 1_556
O9 Zn1 C22 29.30(14) 1_556 1_556
O6 Zn1 Zn3 75.94(12) . .
O13 Zn1 Zn3 38.78(9) . .
O8 Zn1 Zn3 116.74(12) . .
O10 Zn1 Zn3 151.74(11) 1_556 .
O12 Zn1 Zn3 68.26(12) . .
O9 Zn1 Zn3 120.91(10) 1_556 .
C22 Zn1 Zn3 141.94(11) 1_556 .
O7 Zn2 O13 95.61(14) . .
O7 Zn2 O2W 85.57(16) . .
O13 Zn2 O2W 178.61(15) . .
O7 Zn2 O1W 93.9(2) . .
O13 Zn2 O1W 88.43(16) . .
O2W Zn2 O1W 90.8(2) . .
O7 Zn2 O4W 93.78(17) . .
O13 Zn2 O4W 88.13(15) . .
O2W Zn2 O4W 92.5(2) . .
O1W Zn2 O4W 171.8(2) . .
O7 Zn2 O3W 171.57(16) . .
O13 Zn2 O3W 92.76(16) . .
O2W Zn2 O3W 86.07(18) . .
O1W Zn2 O3W 87.2(2) . .
O4W Zn2 O3W 85.54(19) . .
O11 Zn3 O6W 105.3(3) . .
O11 Zn3 O13 108.94(15) . .
O6W Zn3 O13 143.8(3) . .
O11 Zn3 O5 100.92(18) . .
O6W Zn3 O5 84.7(2) . .
O13 Zn3 O5 99.63(16) . .
O11 Zn3 O5W 94.7(3) . .
O6W Zn3 O5W 77.3(3) . .
O13 Zn3 O5W 88.6(2) . .
O5 Zn3 O5W 158.8(2) . .
O11 Zn3 Zn1 84.96(12) . .
O6W Zn3 Zn1 157.42(19) . .
O13 Zn3 Zn1 39.77(10) . .
O5 Zn3 Zn1 73.45(12) . .
O5W Zn3 Zn1 122.6(2) . .
C27 C28 C23 120.0(4) . .
C27 C28 H27 120.0 . .
C23 C28 H27 120.0 . .
O3 C29 N4 126.5(4) . .
O3 C29 C30 120.7(4) . .
N4 C29 C30 112.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O5 1.251(6) .
C1 O6 1.254(6) .
C1 C2 1.498(7) .
C2 C3 1.378(7) .
C2 C7 1.387(6) .
C3 C4 1.386(8) .
C3 H3 0.9300 .
C4 C5 1.385(7) .
C4 H4 0.9300 .
C5 C6 1.368(6) .
C5 H5 0.9300 .
C6 C7 1.394(6) .
C6 N1 1.429(5) .
C7 H7 0.9300 .
C8 O1 1.257(5) .
C8 N1 1.327(6) .
C8 C9 1.498(6) .
C9 N2 1.339(6) .
C9 C10 1.373(7) .
C10 C11 1.370(8) .
C10 H10 0.9300 .
C11 C12 1.381(8) .
C11 H11 0.9300 .
C12 C13 1.386(7) .
C12 H12 0.9300 .
C13 N2 1.327(6) .
C13 C14 1.492(7) .
C14 O2 1.263(5) .
C14 N3 1.327(6) .
C15 C20 1.371(6) .
C15 C16 1.376(7) .
C15 N3 1.437(6) .
C16 C17 1.394(8) .
C16 H16 0.9300 .
C17 C18 1.390(8) .
C17 H17 0.9300 .
C18 C19 1.365(7) .
C18 H18 0.9300 .
C19 C20 1.405(6) .
C19 C21 1.505(6) 2_655
C20 H20 0.9300 .
C22 O9 1.244(6) .
C22 O10 1.248(6) .
C22 C23 1.501(7) .
C22 Zn1 2.531(5) 1_554
C23 C24 1.376(7) .
C23 C28 1.403(6) .
C24 C25 1.388(7) .
C24 H23 0.9300 .
C25 C26 1.389(7) .
C25 H24 0.9300 .
C26 C27 1.392(6) .
C26 H25 0.9300 .
C27 C28 1.386(6) .
C27 N4 1.415(5) .
C30 N5 1.354(6) .
C30 C31 1.383(7) .
C30 C29 1.480(7) .
C31 C32 1.372(8) .
C31 H30 0.9300 .
C32 C33 1.360(8) .
C32 H31 0.9300 .
C33 C34 1.396(7) .
C33 H32 0.9300 .
C34 N5 1.346(6) .
C34 C35 1.489(7) .
C35 O4 1.257(6) .
C35 N6 1.322(6) .
C36 C37 1.381(7) .
C36 C41 1.394(6) .
C36 N6 1.421(6) .
C37 C38 1.377(8) .
C37 H36 0.9300 .
C38 C39 1.368(8) .
C38 H37 0.9300 .
C39 C40 1.369(7) .
C39 H38 0.9300 .
C40 C41 1.397(7) .
C40 C42 1.504(7) 2_565
C41 H40 0.9300 .
C21 O7 1.246(6) .
C21 O8 1.247(6) .
C21 C19 1.505(6) 2_655
C42 O12 1.247(6) .
C42 O11 1.256(6) .
C42 C40 1.504(7) 2_565
N4 C29 1.337(6) .
N4 Co 1.962(3) .
N5 Co 1.847(4) .
N6 Co 1.947(3) .
N3 Co 1.939(4) .
N2 Co 1.859(3) .
N1 Co 1.961(4) .
O3 C29 1.249(5) .
O1W Zn2 2.131(4) .
O1W H1WA 0.872(10) .
O1W H1WB 0.868(10) .
O2W Zn2 2.104(4) .
O3W Zn2 2.154(4) .
O9 Zn1 2.326(4) 1_554
O4W Zn2 2.136(4) .
O10 Zn1 2.088(4) 1_554
O5W Zn3 2.229(7) .
O5 Zn3 2.018(4) .
O6W Zn3 2.010(6) .
O6W H6WA 0.875(10) .
O6W H6WB 0.873(10) .
O6 Zn1 2.015(4) .
O7 Zn2 2.020(3) .
O8 Zn1 2.073(4) .
O11 Zn3 1.982(4) .
O12 Zn1 2.171(4) .
O11W H11A 0.872(10) .
O11W H11B 0.872(10) .
O13 Zn3 2.010(3) .
O13 Zn1 2.053(3) .
O13 Zn2 2.077(3) .
Zn1 O10 2.088(4) 1_556
Zn1 O9 2.326(4) 1_556
Zn1 C22 2.531(5) 1_556
Zn1 Zn3 3.1450(11) .
C28 H27 0.9300 .
O12B O12B 1.06(7) 2_565
