#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/28/7022843.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_7022843
loop_
_publ_author_name
'Huang, Yong'
'Wang, Wei'
'Lin, Chu-Chieh'
'Blake, Matthew P.'
'Clark, Lawrence'
'Schwarz, Andrew D.'
'Mountford, Philip'
_publ_section_title
;
 Potassium, zinc, and magnesium complexes of a bulky OOO-tridentate
 bis(phenolate) ligand: synthesis, structures, and studies of cyclic ester
 polymerisation.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9313
_journal_page_last               9324
_journal_paper_doi               10.1039/c3dt50135c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C100 H104 O6 Zn2,2(C7 H8)'
_chemical_formula_sum            'C114 H120 O6 Zn2'
_chemical_formula_weight         1716.84
_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                102.9950(10)
_cell_angle_beta                 99.0350(10)
_cell_angle_gamma                118.2450(10)
_cell_formula_units_Z            1
_cell_length_a                   13.0407(9)
_cell_length_b                   13.5075(9)
_cell_length_c                   16.6604(11)
_cell_measurement_reflns_used    4121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.963
_cell_measurement_theta_min      2.190
_cell_volume                     2397.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12969
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8762
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0439
_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)+(0.1250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                7624
_reflns_number_total             8762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50135c.txt
_cod_data_source_block           '[Zn2L2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022843
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
Zn Zn 0.60730(2) 0.56635(2) 0.576970(14) 0.03829(12) Uani 1 1 d .
O1 O 0.74706(15) 0.69148(13) 0.66353(10) 0.0483(4) Uani 1 1 d .
O3 O 0.56574(13) 0.48364(13) 0.45176(9) 0.0380(3) Uani 1 1 d .
O2 O 0.61135(13) 0.42712(12) 0.60723(9) 0.0378(3) Uani 1 1 d .
C1 C 0.76684(18) 0.67611(18) 0.74008(13) 0.0389(4) Uani 1 1 d .
C2 C 0.79177(19) 0.76426(19) 0.81766(14) 0.0430(5) Uani 1 1 d .
C3 C 0.8101(2) 0.7417(2) 0.89520(14) 0.0484(5) Uani 1 1 d .
H3A H 0.8274 0.7996 0.9465 0.058 Uiso 1 1 calc R
C4 C 0.8039(2) 0.6373(2) 0.89948(14) 0.0501(5) Uani 1 1 d .
C5 C 0.7782(2) 0.5525(2) 0.82271(14) 0.0481(5) Uani 1 1 d .
H5A H 0.7727 0.4816 0.8237 0.058 Uiso 1 1 calc R
C6 C 0.76041(19) 0.57027(18) 0.74409(13) 0.0398(4) Uani 1 1 d .
C7 C 0.7340(2) 0.4747(2) 0.66297(14) 0.0447(5) Uani 1 1 d .
H7A H 0.7936 0.5081 0.6333 0.054 Uiso 1 1 calc R
H7B H 0.7392 0.4111 0.6774 0.054 Uiso 1 1 calc R
C8 C 0.5699(2) 0.32320(18) 0.53113(13) 0.0414(5) Uani 1 1 d .
H8A H 0.4832 0.2869 0.5034 0.050 Uiso 1 1 calc R
H8B H 0.5806 0.2647 0.5497 0.050 Uiso 1 1 calc R
C9 C 0.63688(19) 0.35319(18) 0.46611(13) 0.0387(4) Uani 1 1 d .
C10 C 0.7033(2) 0.30157(19) 0.44414(14) 0.0453(5) Uani 1 1 d .
H10A H 0.7088 0.2507 0.4717 0.054 Uiso 1 1 calc R
C11 C 0.7617(2) 0.3244(2) 0.38197(15) 0.0455(5) Uani 1 1 d .
C12 C 0.7532(2) 0.4030(2) 0.34385(15) 0.0457(5) Uani 1 1 d .
H12A H 0.7932 0.4196 0.3026 0.055 Uiso 1 1 calc R
C13 C 0.68869(19) 0.45856(18) 0.36331(13) 0.0394(4) Uani 1 1 d .
C14 C 0.62901(18) 0.43143(17) 0.42644(13) 0.0361(4) Uani 1 1 d .
C15 C 0.8007(2) 0.8812(2) 0.81602(16) 0.0505(5) Uani 1 1 d .
C16 C 0.6781(3) 0.8539(3) 0.7593(2) 0.0811(9) Uani 1 1 d .
H16A H 0.6586 0.8027 0.7017 0.122 Uiso 1 1 calc R
H16B H 0.6854 0.9274 0.7574 0.122 Uiso 1 1 calc R
H16C H 0.6143 0.8147 0.7836 0.122 Uiso 1 1 calc R
C17 C 0.8268(3) 0.9644(2) 0.9075(2) 0.0708(8) Uani 1 1 d .
H17A H 0.9021 0.9832 0.9451 0.106 Uiso 1 1 calc R
H17B H 0.7612 0.9247 0.9302 0.106 Uiso 1 1 calc R
H17C H 0.8332 1.0370 0.9038 0.106 Uiso 1 1 calc R
C18 C 0.9093(3) 0.9513(2) 0.78537(15) 0.0535(6) Uani 1 1 d .
C19 C 0.9067(4) 1.0183(3) 0.7337(2) 0.0895(12) Uani 1 1 d .
H19A H 0.8360 1.0181 0.7137 0.107 Uiso 1 1 calc R
C20 C 1.0121(6) 1.0862(3) 0.7119(3) 0.1139(18) Uani 1 1 d .
H20A H 1.0101 1.1314 0.6778 0.137 Uiso 1 1 calc R
C21 C 1.1150(5) 1.0878(3) 0.7387(3) 0.119(2) Uani 1 1 d .
H21A H 1.1827 1.1318 0.7221 0.143 Uiso 1 1 calc R
C22 C 1.1200(4) 1.0233(3) 0.7915(3) 0.1039(14) Uani 1 1 d .
H22A H 1.1916 1.0250 0.8117 0.125 Uiso 1 1 calc R
C23 C 1.0170(3) 0.9562(3) 0.8140(2) 0.0741(9) Uani 1 1 d .
H23A H 1.0209 0.9131 0.8495 0.089 Uiso 1 1 calc R
C24 C 0.8271(3) 0.6136(3) 0.98526(16) 0.0642(7) Uani 1 1 d .
C25 C 0.8397(4) 0.7096(3) 1.06245(18) 0.0941(13) Uani 1 1 d .
H25A H 0.8536 0.6916 1.1142 0.141 Uiso 1 1 calc R
H25B H 0.7659 0.7110 1.0529 0.141 Uiso 1 1 calc R
H25C H 0.9074 0.7864 1.0687 0.141 Uiso 1 1 calc R
C26 C 0.9462(4) 0.6145(5) 1.0006(3) 0.1148(16) Uani 1 1 d .
H26A H 0.9628 0.5999 1.0535 0.172 Uiso 1 1 calc R
H26B H 1.0120 0.6911 1.0046 0.172 Uiso 1 1 calc R
H26C H 0.9385 0.5532 0.9533 0.172 Uiso 1 1 calc R
C27 C 0.7186(3) 0.4940(2) 0.97836(16) 0.0625(7) Uani 1 1 d .
C28 C 0.7335(5) 0.4206(4) 1.0184(3) 0.1097(14) Uani 1 1 d .
H28A H 0.8111 0.4403 1.0475 0.132 Uiso 1 1 calc R
C29 C 0.6258(8) 0.3126(5) 1.0142(4) 0.158(3) Uani 1 1 d .
H29A H 0.6346 0.2631 1.0418 0.190 Uiso 1 1 calc R
C30 C 0.5146(7) 0.2828(5) 0.9717(5) 0.150(3) Uani 1 1 d .
H30A H 0.4466 0.2121 0.9687 0.180 Uiso 1 1 calc R
C31 C 0.5000(5) 0.3548(4) 0.9327(4) 0.1258(17) Uani 1 1 d .
H31A H 0.4220 0.3339 0.9031 0.151 Uiso 1 1 calc R
C32 C 0.6003(4) 0.4585(3) 0.9371(3) 0.0926(11) Uani 1 1 d .
H32A H 0.5882 0.5077 0.9109 0.111 Uiso 1 1 calc R
C33 C 0.8371(2) 0.2702(2) 0.35467(18) 0.0566(6) Uani 1 1 d .
C34 C 0.9732(3) 0.3701(3) 0.3908(3) 0.0962(13) Uani 1 1 d .
H34A H 1.0218 0.3381 0.3745 0.144 Uiso 1 1 calc R
H34B H 0.9961 0.4020 0.4527 0.144 Uiso 1 1 calc R
H34C H 0.9866 0.4327 0.3676 0.144 Uiso 1 1 calc R
C35 C 0.8201(4) 0.1706(3) 0.3896(2) 0.0781(9) Uani 1 1 d .
H35A H 0.7359 0.1063 0.3668 0.117 Uiso 1 1 calc R
H35B H 0.8431 0.2008 0.4516 0.117 Uiso 1 1 calc R
H35C H 0.8706 0.1416 0.3724 0.117 Uiso 1 1 calc R
C36 C 0.7928(3) 0.2155(2) 0.25580(19) 0.0596(7) Uani 1 1 d .
C37 C 0.6692(3) 0.1331(3) 0.2123(2) 0.0796(9) Uani 1 1 d .
H37A H 0.6137 0.1161 0.2438 0.095 Uiso 1 1 calc R
C38 C 0.6264(5) 0.0756(5) 0.1235(3) 0.1172(16) Uani 1 1 d .
H38A H 0.5430 0.0213 0.0968 0.141 Uiso 1 1 calc R
C39 C 0.6997(8) 0.0956(7) 0.0763(3) 0.138(2) Uani 1 1 d .
H39A H 0.6690 0.0538 0.0171 0.166 Uiso 1 1 calc R
C40 C 0.8203(7) 0.1772(6) 0.1137(4) 0.135(2) Uani 1 1 d .
H40A H 0.8717 0.1941 0.0792 0.162 Uiso 1 1 calc R
C41 C 0.8712(4) 0.2386(4) 0.2059(3) 0.0969(13) Uani 1 1 d .
H41A H 0.9549 0.2925 0.2313 0.116 Uiso 1 1 calc R
C42 C 0.6785(2) 0.5402(2) 0.31646(14) 0.0458(5) Uani 1 1 d .
C43 C 0.5480(3) 0.4712(3) 0.25356(17) 0.0643(7) Uani 1 1 d .
H43A H 0.4902 0.4499 0.2854 0.096 Uiso 1 1 calc R
H43B H 0.5335 0.4000 0.2125 0.096 Uiso 1 1 calc R
H43C H 0.5387 0.5208 0.2235 0.096 Uiso 1 1 calc R
C44 C 0.7673(3) 0.5725(3) 0.2620(2) 0.0703(8) Uani 1 1 d .
H44A H 0.8500 0.6156 0.2994 0.105 Uiso 1 1 calc R
H44B H 0.7562 0.6214 0.2321 0.105 Uiso 1 1 calc R
H44C H 0.7508 0.5005 0.2206 0.105 Uiso 1 1 calc R
C45 C 0.7128(2) 0.6608(2) 0.38021(15) 0.0480(5) Uani 1 1 d .
C46 C 0.8062(3) 0.7147(3) 0.4573(2) 0.0761(9) Uani 1 1 d .
H46A H 0.8434 0.6744 0.4720 0.091 Uiso 1 1 calc R
C47 C 0.8457(4) 0.8276(3) 0.5133(3) 0.1039(14) Uani 1 1 d .
H47A H 0.9082 0.8618 0.5651 0.125 Uiso 1 1 calc R
C48 C 0.7922(4) 0.8889(3) 0.4921(3) 0.0961(12) Uani 1 1 d .
H48A H 0.8183 0.9647 0.5291 0.115 Uiso 1 1 calc R
C49 C 0.7007(4) 0.8369(3) 0.4163(3) 0.0798(10) Uani 1 1 d .
H49A H 0.6648 0.8781 0.4011 0.096 Uiso 1 1 calc R
C50 C 0.6602(3) 0.7238(2) 0.36158(19) 0.0589(6) Uani 1 1 d .
H50A H 0.5958 0.6893 0.3109 0.071 Uiso 1 1 calc R
C53 C 0.7651(10) 1.1720(9) 0.6343(4) 0.236(7) Uani 1 1 d GU
H53A H 0.8158 1.1841 0.5993 0.284 Uiso 1 1 calc R
C57 C 0.8103(7) 1.2490(6) 0.7193(5) 0.196(4) Uani 1 1 d GU
C52 C 0.7345(9) 1.2308(7) 0.7716(3) 0.197(4) Uani 1 1 d GU
H52A H 0.7647 1.2824 0.8285 0.236 Uiso 1 1 calc R
C56 C 0.6137(9) 1.1355(9) 0.7389(7) 0.322(9) Uani 1 1 d G
H56A H 0.5630 1.1234 0.7739 0.386 Uiso 1 1 calc R
C55 C 0.5685(7) 1.0585(7) 0.6539(8) 0.291(8) Uani 1 1 d G
H55A H 0.4877 0.9948 0.6320 0.349 Uiso 1 1 calc R
C54 C 0.6443(11) 1.0767(8) 0.6016(4) 0.295(9) Uani 1 1 d G
H54A H 0.6141 1.0251 0.5447 0.354 Uiso 1 1 calc R
C51 C 0.9178(9) 1.3426(13) 0.7432(10) 0.322(9) Uani 1 1 d .
H51A H 0.9550 1.3382 0.6982 0.483 Uiso 1 1 calc R
H51B H 0.9665 1.3472 0.7951 0.483 Uiso 1 1 calc R
H51C H 0.9122 1.4125 0.7541 0.483 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'
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'
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 Zn O3 133.72(7) . 2_666
O1 Zn O3 135.53(7) . .
O3 Zn O3 84.20(6) 2_666 .
O1 Zn O2 97.69(6) . .
O3 Zn O2 104.58(6) 2_666 .
O3 Zn O2 91.80(6) . .
O1 Zn Zn 161.20(5) . 2_666
O3 Zn Zn 42.32(4) 2_666 2_666
O3 Zn Zn 41.87(4) . 2_666
O2 Zn Zn 100.96(4) . 2_666
C1 O1 Zn 116.05(13) . .
C14 O3 Zn 134.91(12) . 2_666
C14 O3 Zn 117.97(12) . .
Zn O3 Zn 95.80(6) 2_666 .
C7 O2 C8 113.30(16) . .
C7 O2 Zn 108.06(12) . .
C8 O2 Zn 113.36(12) . .
O1 C1 C6 120.26(19) . .
O1 C1 C2 120.81(19) . .
C6 C1 C2 118.92(19) . .
C3 C2 C1 117.8(2) . .
C3 C2 C15 121.8(2) . .
C1 C2 C15 120.4(2) . .
C4 C3 C2 123.5(2) . .
C4 C3 H3A 118.2 . .
C2 C3 H3A 118.2 . .
C5 C4 C3 117.4(2) . .
C5 C4 C24 119.0(2) . .
C3 C4 C24 123.6(2) . .
C4 C5 C6 121.7(2) . .
C4 C5 H5A 119.2 . .
C6 C5 H5A 119.2 . .
C5 C6 C1 120.70(19) . .
C5 C6 C7 118.9(2) . .
C1 C6 C7 120.38(19) . .
O2 C7 C6 108.54(17) . .
O2 C7 H7A 110.0 . .
C6 C7 H7A 110.0 . .
O2 C7 H7B 110.0 . .
C6 C7 H7B 110.0 . .
H7A C7 H7B 108.4 . .
O2 C8 C9 113.37(16) . .
O2 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
O2 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C10 C9 C14 120.41(19) . .
C10 C9 C8 120.3(2) . .
C14 C9 C8 119.23(18) . .
C11 C10 C9 121.2(2) . .
C11 C10 H10A 119.4 . .
C9 C10 H10A 119.4 . .
C10 C11 C12 117.4(2) . .
C10 C11 C33 123.8(2) . .
C12 C11 C33 118.8(2) . .
C11 C12 C13 124.4(2) . .
C11 C12 H12A 117.8 . .
C13 C12 H12A 117.8 . .
C12 C13 C14 116.4(2) . .
C12 C13 C42 121.89(18) . .
C14 C13 C42 121.68(18) . .
O3 C14 C9 118.75(17) . .
O3 C14 C13 120.96(18) . .
C9 C14 C13 120.26(18) . .
C18 C15 C2 109.11(19) . .
C18 C15 C16 113.0(2) . .
C2 C15 C16 110.1(2) . .
C18 C15 C17 105.8(2) . .
C2 C15 C17 112.1(2) . .
C16 C15 C17 106.7(2) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 117.7(3) . .
C23 C18 C15 119.8(2) . .
C19 C18 C15 122.3(3) . .
C18 C19 C20 119.4(4) . .
C18 C19 H19A 120.3 . .
C20 C19 H19A 120.3 . .
C21 C20 C19 122.1(4) . .
C21 C20 H20A 119.0 . .
C19 C20 H20A 119.0 . .
C20 C21 C22 119.4(4) . .
C20 C21 H21A 120.3 . .
C22 C21 H21A 120.3 . .
C21 C22 C23 119.3(4) . .
C21 C22 H22A 120.3 . .
C23 C22 H22A 120.3 . .
C18 C23 C22 122.1(4) . .
C18 C23 H23A 119.0 . .
C22 C23 H23A 119.0 . .
C27 C24 C26 112.1(3) . .
C27 C24 C25 107.2(2) . .
C26 C24 C25 108.8(3) . .
C27 C24 C4 109.1(2) . .
C26 C24 C4 107.7(2) . .
C25 C24 C4 112.0(3) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C32 C27 C28 117.0(4) . .
C32 C27 C24 121.3(3) . .
C28 C27 C24 121.6(3) . .
C27 C28 C29 118.6(5) . .
C27 C28 H28A 120.7 . .
C29 C28 H28A 120.7 . .
C30 C29 C28 121.2(5) . .
C30 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
C29 C30 C31 120.3(5) . .
C29 C30 H30A 119.9 . .
C31 C30 H30A 119.9 . .
C30 C31 C32 119.6(6) . .
C30 C31 H31A 120.2 . .
C32 C31 H31A 120.2 . .
C31 C32 C27 123.4(4) . .
C31 C32 H32A 118.3 . .
C27 C32 H32A 118.3 . .
C35 C33 C36 107.2(2) . .
C35 C33 C34 108.1(3) . .
C36 C33 C34 112.7(3) . .
C35 C33 C11 112.7(2) . .
C36 C33 C11 108.0(2) . .
C34 C33 C11 108.2(2) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C41 C36 C37 116.8(3) . .
C41 C36 C33 123.1(3) . .
C37 C36 C33 120.0(3) . .
C38 C37 C36 121.8(4) . .
C38 C37 H37A 119.1 . .
C36 C37 H37A 119.1 . .
C39 C38 C37 121.8(5) . .
C39 C38 H38A 119.1 . .
C37 C38 H38A 119.1 . .
C38 C39 C40 119.8(5) . .
C38 C39 H39A 120.1 . .
C40 C39 H39A 120.1 . .
C39 C40 C41 121.3(5) . .
C39 C40 H40A 119.4 . .
C41 C40 H40A 119.4 . .
C36 C41 C40 118.6(5) . .
C36 C41 H41A 120.7 . .
C40 C41 H41A 120.7 . .
C13 C42 C45 111.88(18) . .
C13 C42 C43 107.66(19) . .
C45 C42 C43 112.9(2) . .
C13 C42 C44 112.0(2) . .
C45 C42 C44 105.2(2) . .
C43 C42 C44 107.2(2) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C50 C45 C46 117.0(3) . .
C50 C45 C42 122.7(2) . .
C46 C45 C42 120.1(2) . .
C45 C46 C47 121.6(3) . .
C45 C46 H46A 119.2 . .
C47 C46 H46A 119.2 . .
C48 C47 C46 119.9(4) . .
C48 C47 H47A 120.1 . .
C46 C47 H47A 120.1 . .
C49 C48 C47 119.0(3) . .
C49 C48 H48A 120.5 . .
C47 C48 H48A 120.5 . .
C48 C49 C50 120.9(3) . .
C48 C49 H49A 119.5 . .
C50 C49 H49A 119.5 . .
C49 C50 C45 121.6(3) . .
C49 C50 H50A 119.2 . .
C45 C50 H50A 119.2 . .
C57 C53 C54 120.0 . .
C57 C53 H53A 120.0 . .
C54 C53 H53A 120.0 . .
C51 C57 C53 117.3(9) . .
C51 C57 C52 122.3(9) . .
C53 C57 C52 120.0 . .
C56 C52 C57 120.0 . .
C56 C52 H52A 120.0 . .
C57 C52 H52A 120.0 . .
C52 C56 C55 120.0 . .
C52 C56 H56A 120.0 . .
C55 C56 H56A 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55A 120.0 . .
C54 C55 H55A 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 H54A 120.0 . .
C53 C54 H54A 120.0 . .
C57 C51 H51A 109.5 . .
C57 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C57 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O1 1.8495(15) .
Zn O3 1.9622(14) 2_666
Zn O3 1.9792(13) .
Zn O2 2.0750(15) .
Zn Zn 2.9245(5) 2_666
O1 C1 1.343(2) .
O3 C14 1.372(2) .
O3 Zn 1.9622(14) 2_666
O2 C7 1.459(3) .
O2 C8 1.462(2) .
C1 C6 1.409(3) .
C1 C2 1.415(3) .
C2 C3 1.403(3) .
C2 C15 1.534(3) .
C3 C4 1.392(3) .
C3 H3A 0.9300 .
C4 C5 1.380(3) .
C4 C24 1.549(3) .
C5 C6 1.388(3) .
C5 H5A 0.9300 .
C6 C7 1.504(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.504(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.389(3) .
C9 C14 1.400(3) .
C10 C11 1.384(3) .
C10 H10A 0.9300 .
C11 C12 1.390(3) .
C11 C33 1.544(3) .
C12 C13 1.397(3) .
C12 H12A 0.9300 .
C13 C14 1.417(3) .
C13 C42 1.528(3) .
C15 C18 1.529(4) .
C15 C16 1.549(4) .
C15 C17 1.552(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C23 1.376(4) .
C18 C19 1.389(4) .
C19 C20 1.405(6) .
C19 H19A 0.9300 .
C20 C21 1.333(7) .
C20 H20A 0.9300 .
C21 C22 1.384(7) .
C21 H21A 0.9300 .
C22 C23 1.387(4) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C27 1.526(4) .
C24 C26 1.526(5) .
C24 C25 1.532(4) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C32 1.378(5) .
C27 C28 1.380(4) .
C28 C29 1.445(8) .
C28 H28A 0.9300 .
C29 C30 1.328(9) .
C29 H29A 0.9300 .
C30 C31 1.350(8) .
C30 H30A 0.9300 .
C31 C32 1.368(5) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 C35 1.519(4) .
C33 C36 1.531(4) .
C33 C34 1.538(4) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C41 1.384(4) .
C36 C37 1.391(5) .
C37 C38 1.385(5) .
C37 H37A 0.9300 .
C38 C39 1.300(8) .
C38 H38A 0.9300 .
C39 C40 1.349(8) .
C39 H39A 0.9300 .
C40 C41 1.440(7) .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C42 C45 1.537(3) .
C42 C43 1.537(4) .
C42 C44 1.544(3) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C50 1.378(4) .
C45 C46 1.383(4) .
C46 C47 1.387(4) .
C46 H46A 0.9300 .
C47 C48 1.378(6) .
C47 H47A 0.9300 .
C48 C49 1.358(6) .
C48 H48A 0.9300 .
C49 C50 1.379(4) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C53 C57 1.3900 .
C53 C54 1.3900 .
C53 H53A 0.9300 .
C57 C51 1.282(11) .
C57 C52 1.3900 .
C52 C56 1.3900 .
C52 H52A 0.9300 .
C56 C55 1.3900 .
C56 H56A 0.9300 .
C55 C54 1.3900 .
C55 H55A 0.9300 .
C54 H54A 0.9300 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160230
