#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350387.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_4350387
loop_
_publ_author_name
'Ibrahim, Mohamed M.'
'Olmo, Cristina Pérez'
'Tekeste, Teame'
'Seebacher, Jan'
'He, Guosen'
'Maldonado Calvo, José A'
'Böhmerle, Karin'
'Steinfeld, Gunther'
'Brombacher, Horst'
'Vahrenkamp, Heinrich'
_publ_section_title
;
 Zn-OH2 and Zn-OH complexes with hydroborate-derived tripod ligands: a
 comprehensive study.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7493
_journal_page_last               7502
_journal_paper_doi               10.1021/ic060752f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C66 H63 B2 N18 O7 Zn2, Cl O4'
_chemical_formula_sum            'C66 H63 B2 Cl N18 O11 Zn2'
_chemical_formula_weight         1472.15
_chemical_melting_point          218&#x00B0;C
_chemical_name_common            'Complex 11 (Perez) [(TpPha,MeZn)2(OH)](ClO4)'
_chemical_name_systematic
; 
Bis(hydrotris(3-N-phenylcarboxamide-5-methyl-pyrazol-1-yl)borate zinc)hydroxide 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.614(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.40(2)
_cell_length_b                   17.703(8)
_cell_length_c                   19.403(9)
_cell_measurement_temperature    193(2)
_cell_volume                     14275(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.784
_diffrn_measured_fraction_theta_max 0.784
_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  0.1260
_diffrn_reflns_av_sigmaI/netI    0.2995
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43639
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             6080
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         16280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.2529
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1086P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2723
_reflns_number_gt                5020
_reflns_number_total             16280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060752fsi20060504_033957.cif
_cod_data_source_block           critm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' 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 (180 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' 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 (115 times).

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      C2/c
_cod_database_code               4350387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.15240(2) 0.24673(5) 0.88081(5) 0.0445(3) Uani 1 1 d .
Zn2 Zn 0.10208(2) 0.28664(5) 0.71499(5) 0.0443(3) Uani 1 1 d .
O1 O 0.17986(15) 0.4950(3) 1.0187(3) 0.0555(17) Uani 1 1 d .
O2 O 0.24972(16) 0.2418(4) 0.8234(3) 0.076(2) Uani 1 1 d .
O3 O 0.08089(13) 0.2176(3) 0.7942(3) 0.0464(14) Uani 1 1 d .
O4 O 0.17040(13) 0.3902(3) 0.7454(3) 0.0548(16) Uani 1 1 d .
O5 O 0.13958(15) 0.1435(3) 0.7670(3) 0.0488(16) Uani 1 1 d .
O6 O 0.03915(15) 0.4783(3) 0.7844(3) 0.0590(17) Uani 1 1 d .
O7 O 0.13507(12) 0.3166(3) 0.8036(3) 0.0359(13) Uani 1 1 d .
O8 O 0.0741(2) 0.9139(4) 0.6804(5) 0.120(3) Uani 1 1 d .
O9 O 0.0957(2) 0.7949(5) 0.6782(5) 0.134(4) Uani 1 1 d .
O10 O 0.0452(2) 0.8188(6) 0.5984(5) 0.151(4) Uani 1 1 d .
O11 O 0.0871(3) 0.8833(7) 0.5812(6) 0.178(5) Uani 1 1 d .
N1 N 0.16802(16) 0.3012(4) 0.9841(4) 0.0452(18) Uani 1 1 d .
N2 N 0.19434(17) 0.1945(4) 0.9099(4) 0.052(2) Uani 1 1 d .
N3 N 0.12935(17) 0.1647(4) 0.9128(4) 0.0473(18) Uani 1 1 d .
N4 N 0.17396(16) 0.2464(4) 1.0380(3) 0.0441(17) Uani 1 1 d .
N5 N 0.20348(17) 0.1635(4) 0.9804(4) 0.0472(18) Uani 1 1 d .
N6 N 0.14780(17) 0.1297(4) 0.9768(4) 0.0462(19) Uani 1 1 d .
N7 N 0.15273(16) 0.4443(4) 0.9076(4) 0.0472(18) Uani 1 1 d .
H7A H 0.1469 0.4024 0.8844 0.057 Uiso 1 1 calc R
N8 N 0.1979(2) 0.2139(4) 0.7627(4) 0.057(2) Uani 1 1 d .
H8B H 0.1804 0.2017 0.7696 0.068 Uiso 1 1 calc R
N9 N 0.0559(2) 0.1043(4) 0.7754(4) 0.0502(19) Uani 1 1 d .
H9B H 0.0573 0.0592 0.7925 0.060 Uiso 1 1 calc R
N10 N 0.11424(17) 0.3423(4) 0.6314(3) 0.0422(17) Uani 1 1 d .
N11 N 0.09082(17) 0.1971(4) 0.6513(4) 0.0470(19) Uani 1 1 d .
N12 N 0.05891(17) 0.3417(4) 0.6757(4) 0.0468(18) Uani 1 1 d .
N13 N 0.09210(17) 0.3264(4) 0.5633(4) 0.0477(19) Uani 1 1 d .
N14 N 0.06743(17) 0.2064(4) 0.5860(4) 0.0458(18) Uani 1 1 d .
N15 N 0.04416(17) 0.3330(4) 0.6015(4) 0.0447(18) Uani 1 1 d .
N16 N 0.18593(17) 0.4520(4) 0.6637(4) 0.0497(19) Uani 1 1 d .
H16A H 0.1818 0.4612 0.6178 0.060 Uiso 1 1 calc R
N17 N 0.12489(18) 0.0208(4) 0.7345(4) 0.057(2) Uani 1 1 d .
H17A H 0.1102 -0.0063 0.7036 0.069 Uiso 1 1 calc R
N18 N 0.06438(18) 0.3677(4) 0.8260(4) 0.054(2) Uani 1 1 d .
H18A H 0.0695 0.3258 0.8105 0.064 Uiso 1 1 calc R
B1 B 0.1800(3) 0.1646(6) 1.0227(6) 0.055(3) Uani 1 1 d .
H1 H 0.1893 0.1370 1.0692 0.066 Uiso 1 1 calc R
B2 B 0.0604(2) 0.2880(5) 0.5575(5) 0.042(2) Uani 1 1 d .
H2 H 0.0463 0.2869 0.5057 0.050 Uiso 1 1 calc R
Cl1 Cl 0.07524(8) 0.85058(19) 0.63486(15) 0.0852(9) Uani 1 1 d .
C1 C 0.1824(2) 0.2374(5) 1.1708(4) 0.056(3) Uani 1 1 d .
H1A H 0.1830 0.1845 1.1607 0.084 Uiso 1 1 calc R
H1B H 0.1648 0.2472 1.1876 0.084 Uiso 1 1 calc R
H1C H 0.2022 0.2521 1.2083 0.084 Uiso 1 1 calc R
C2 C 0.1778(2) 0.2812(5) 1.1031(4) 0.045(2) Uani 1 1 d .
C3 C 0.1758(2) 0.3552(5) 1.0919(4) 0.052(2) Uani 1 1 d .
H3A H 0.1782 0.3924 1.1274 0.062 Uiso 1 1 calc R
C4 C 0.16907(19) 0.3668(5) 1.0162(4) 0.040(2) Uani 1 1 d .
C5 C 0.1675(2) 0.4404(5) 0.9810(5) 0.042(2) Uani 1 1 d .
C6 C 0.1459(3) 0.5117(5) 0.8649(5) 0.054(3) Uani 1 1 d .
C7 C 0.1633(3) 0.5771(6) 0.8847(5) 0.073(3) Uani 1 1 d .
H7B H 0.1810 0.5789 0.9283 0.088 Uiso 1 1 calc R
C8 C 0.1548(4) 0.6415(6) 0.8397(8) 0.106(5) Uani 1 1 d .
H8C H 0.1661 0.6864 0.8543 0.127 Uiso 1 1 calc R
C9 C 0.1293(4) 0.6374(8) 0.7734(7) 0.109(5) Uani 1 1 d .
H9C H 0.1230 0.6794 0.7429 0.131 Uiso 1 1 calc R
C10 C 0.1138(3) 0.5703(7) 0.7542(7) 0.099(4) Uani 1 1 d .
H10B H 0.0975 0.5670 0.7083 0.119 Uiso 1 1 calc R
C11 C 0.1205(3) 0.5073(6) 0.7979(6) 0.077(3) Uani 1 1 d .
H11B H 0.1086 0.4632 0.7834 0.093 Uiso 1 1 calc R
C12 C 0.2499(2) 0.1048(5) 1.0748(5) 0.069(3) Uani 1 1 d .
H12A H 0.2348 0.0999 1.0998 0.103 Uiso 1 1 calc R
H12B H 0.2677 0.1357 1.1036 0.103 Uiso 1 1 calc R
H12C H 0.2577 0.0558 1.0681 0.103 Uiso 1 1 calc R
C13 C 0.2340(2) 0.1403(5) 1.0026(5) 0.052(2) Uani 1 1 d .
C14 C 0.2460(2) 0.1592(5) 0.9478(5) 0.059(3) Uani 1 1 d .
H14A H 0.2669 0.1517 0.9486 0.071 Uiso 1 1 calc R
C15 C 0.2215(2) 0.1903(4) 0.8935(5) 0.044(2) Uani 1 1 d .
C16 C 0.2244(3) 0.2183(5) 0.8222(5) 0.056(2) Uani 1 1 d .
C17 C 0.1957(2) 0.2274(5) 0.6892(5) 0.049(2) Uani 1 1 d .
C18 C 0.1701(2) 0.1967(5) 0.6330(5) 0.058(3) Uani 1 1 d .
H18B H 0.1546 0.1692 0.6440 0.069 Uiso 1 1 calc R
C19 C 0.1675(3) 0.2063(6) 0.5621(5) 0.076(3) Uani 1 1 d .
H19A H 0.1504 0.1841 0.5249 0.091 Uiso 1 1 calc R
C20 C 0.1899(3) 0.2489(7) 0.5436(7) 0.087(4) Uani 1 1 d .
H20A H 0.1881 0.2553 0.4948 0.105 Uiso 1 1 calc R
C21 C 0.2143(3) 0.2806(7) 0.5993(6) 0.084(3) Uani 1 1 d .
H21A H 0.2292 0.3100 0.5877 0.101 Uiso 1 1 calc R
C22 C 0.2181(2) 0.2715(5) 0.6730(5) 0.060(3) Uani 1 1 d .
H22A H 0.2392 0.2498 0.6980 0.072 Uiso 1 1 calc R
H22B H 0.2180 0.3212 0.6939 0.072 Uiso 1 1 calc R
C23 C 0.1455(2) 0.0170(5) 1.0519(6) 0.074(3) Uani 1 1 d .
H23A H 0.1658 0.0368 1.0833 0.112 Uiso 1 1 calc R
H23B H 0.1485 -0.0329 1.0360 0.112 Uiso 1 1 calc R
H23C H 0.1309 0.0147 1.0786 0.112 Uiso 1 1 calc R
C24 C 0.1313(2) 0.0688(6) 0.9841(5) 0.060(3) Uani 1 1 d .
C25 C 0.1025(2) 0.0614(4) 0.9268(5) 0.054(3) Uani 1 1 d .
H25A H 0.0871 0.0236 0.9187 0.065 Uiso 1 1 calc R
C26 C 0.1022(2) 0.1248(5) 0.8837(5) 0.052(2) Uani 1 1 d .
C27 C 0.0786(2) 0.1523(5) 0.8126(5) 0.044(2) Uani 1 1 d .
C28 C 0.0299(2) 0.1196(5) 0.7112(5) 0.044(2) Uani 1 1 d .
C29 C 0.0180(2) 0.1891(6) 0.6911(6) 0.059(3) Uani 1 1 d .
H29A H 0.0276 0.2308 0.7196 0.071 Uiso 1 1 calc R
C30 C -0.0088(3) 0.1984(7) 0.6272(6) 0.077(3) Uani 1 1 d .
H30A H -0.0171 0.2467 0.6146 0.093 Uiso 1 1 calc R
C31 C -0.0228(3) 0.1419(9) 0.5839(6) 0.087(4) Uani 1 1 d .
H31A H -0.0406 0.1498 0.5416 0.104 Uiso 1 1 calc R
C32 C -0.0102(3) 0.0713(8) 0.6031(7) 0.092(4) Uani 1 1 d .
H32A H -0.0192 0.0306 0.5724 0.110 Uiso 1 1 calc R
C33 C 0.0152(3) 0.0595(6) 0.6666(7) 0.075(3) Uani 1 1 d .
H33A H 0.0228 0.0107 0.6799 0.090 Uiso 1 1 calc R
C34 C 0.0849(2) 0.3377(6) 0.4297(4) 0.065(3) Uani 1 1 d .
H34A H 0.0967 0.3585 0.4013 0.097 Uiso 1 1 calc R
H34B H 0.0643 0.3621 0.4162 0.097 Uiso 1 1 calc R
H34C H 0.0818 0.2845 0.4203 0.097 Uiso 1 1 calc R
C35 C 0.1029(2) 0.3502(5) 0.5086(4) 0.044(2) Uani 1 1 d .
C36 C 0.1315(2) 0.3817(4) 0.5437(4) 0.044(2) Uani 1 1 d .
H36A H 0.1451 0.4021 0.5213 0.053 Uiso 1 1 calc R
C37 C 0.1378(2) 0.3789(4) 0.6188(4) 0.037(2) Uani 1 1 d .
C38 C 0.1657(2) 0.4058(5) 0.6811(5) 0.045(2) Uani 1 1 d .
C39 C 0.2133(2) 0.4866(5) 0.7143(5) 0.055(2) Uani 1 1 d .
C40 C 0.2107(3) 0.5271(6) 0.7720(5) 0.069(3) Uani 1 1 d .
H40A H 0.1910 0.5304 0.7788 0.082 Uiso 1 1 calc R
C41 C 0.2378(4) 0.5636(7) 0.8207(6) 0.101(4) Uani 1 1 d .
H41A H 0.2367 0.5903 0.8611 0.121 Uiso 1 1 calc R
C42 C 0.2665(4) 0.5586(7) 0.8068(8) 0.106(5) Uani 1 1 d .
H42A H 0.2849 0.5811 0.8396 0.127 Uiso 1 1 calc R
C43 C 0.2683(3) 0.5231(8) 0.7485(10) 0.108(5) Uani 1 1 d .
H43A H 0.2876 0.5236 0.7394 0.129 Uiso 1 1 calc R
C44 C 0.2413(3) 0.4844(7) 0.6998(7) 0.092(4) Uani 1 1 d .
H44A H 0.2425 0.4584 0.6593 0.110 Uiso 1 1 calc R
C45 C 0.0339(3) 0.1320(6) 0.4762(6) 0.095(4) Uani 1 1 d .
H45A H 0.0259 0.1813 0.4583 0.142 Uiso 1 1 calc R
H45B H 0.0165 0.1011 0.4783 0.142 Uiso 1 1 calc R
H45C H 0.0433 0.1093 0.4436 0.142 Uiso 1 1 calc R
C46 C 0.0580(2) 0.1384(5) 0.5490(5) 0.055(3) Uani 1 1 d .
C47 C 0.0755(3) 0.0829(6) 0.5944(6) 0.069(3) Uani 1 1 d .
H47A H 0.0744 0.0311 0.5858 0.083 Uiso 1 1 calc R
C48 C 0.0957(2) 0.1214(6) 0.6572(6) 0.061(3) Uani 1 1 d .
C49 C 0.1228(3) 0.0967(6) 0.7266(6) 0.052(3) Uani 1 1 d .
C50 C 0.1498(3) -0.0168(5) 0.7908(6) 0.055(3) Uani 1 1 d .
C51 C 0.1677(3) 0.0138(6) 0.8565(6) 0.070(3) Uani 1 1 d .
H51A H 0.1639 0.0632 0.8676 0.084 Uiso 1 1 calc R
C52 C 0.1918(3) -0.0285(7) 0.9073(6) 0.077(3) Uani 1 1 d .
H52A H 0.2041 -0.0049 0.9510 0.093 Uiso 1 1 calc R
C53 C 0.1986(3) -0.0997(7) 0.8984(7) 0.096(4) Uani 1 1 d .
H53A H 0.2139 -0.1260 0.9361 0.116 Uiso 1 1 calc R
C54 C 0.1821(3) -0.1347(7) 0.8300(8) 0.101(4) Uani 1 1 d .
H54A H 0.1866 -0.1841 0.8203 0.121 Uiso 1 1 calc R
C55 C 0.1579(3) -0.0896(6) 0.7756(7) 0.091(4) Uani 1 1 d .
H55A H 0.1473 -0.1099 0.7291 0.109 Uiso 1 1 calc R
C56 C -0.0039(2) 0.3825(6) 0.5001(5) 0.072(3) Uani 1 1 d .
H56A H 0.0039 0.3505 0.4699 0.108 Uiso 1 1 calc R
H56B H -0.0045 0.4339 0.4839 0.108 Uiso 1 1 calc R
H56C H -0.0251 0.3669 0.4961 0.108 Uiso 1 1 calc R
C57 C 0.0176(2) 0.3767(6) 0.5766(5) 0.061(3) Uani 1 1 d .
C58 C 0.0155(2) 0.4163(5) 0.6377(5) 0.053(3) Uani 1 1 d .
H58A H 0.0002 0.4519 0.6381 0.064 Uiso 1 1 calc R
C59 C 0.0406(2) 0.3914(5) 0.6952(5) 0.044(2) Uani 1 1 d .
C60 C 0.0480(2) 0.4186(5) 0.7745(5) 0.042(2) Uani 1 1 d .
C61 C 0.0741(2) 0.3775(6) 0.9045(5) 0.051(2) Uani 1 1 d .
C62 C 0.0831(2) 0.3129(6) 0.9458(5) 0.059(3) Uani 1 1 d .
H62A H 0.0824 0.2658 0.9242 0.071 Uiso 1 1 calc R
C63 C 0.0934(2) 0.3217(7) 1.0213(6) 0.075(3) Uani 1 1 d .
H63A H 0.1002 0.2791 1.0507 0.090 Uiso 1 1 calc R
C64 C 0.0940(3) 0.3890(10) 1.0545(6) 0.096(5) Uani 1 1 d .
H64A H 0.0999 0.3917 1.1055 0.115 Uiso 1 1 calc R
C65 C 0.0863(3) 0.4497(8) 1.0151(7) 0.094(4) Uani 1 1 d .
H65A H 0.0879 0.4959 1.0390 0.113 Uiso 1 1 calc R
C66 C 0.0753(2) 0.4490(6) 0.9352(5) 0.070(3) Uani 1 1 d .
H66 H 0.0696 0.4927 0.9069 0.084 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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_publ_flag
O7 Zn1 N2 127.9(2) y
O7 Zn1 N3 127.8(3) y
N2 Zn1 N3 96.1(3) y
O7 Zn1 N1 111.1(2) y
N2 Zn1 N1 88.9(3) y
N3 Zn1 N1 94.0(3) y
O7 Zn2 N11 137.7(3) y
O7 Zn2 N12 121.8(2) y
N11 Zn2 N12 98.8(3) y
O7 Zn2 N10 103.9(2) y
N11 Zn2 N10 88.3(3) y
N12 Zn2 N10 87.2(2) y
O7 Zn2 O3 85.04(19) y
N11 Zn2 O3 85.5(2) y
N12 Zn2 O3 87.4(2) y
N10 Zn2 O3 171.1(2) y
C27 O3 Zn2 139.3(5) y
Zn1 O7 Zn2 120.3(2) y
C4 N1 N4 107.2(6) y
C4 N1 Zn1 143.2(6) y
N4 N1 Zn1 108.1(5) y
C15 N2 N5 103.5(7) y
C15 N2 Zn1 141.9(6) y
N5 N2 Zn1 112.6(5) y
C26 N3 N6 107.8(7) y
C26 N3 Zn1 137.4(6) y
N6 N3 Zn1 113.7(5) y
C2 N4 N1 108.3(6) y
C2 N4 B1 129.7(7) y
N1 N4 B1 121.3(6) y
C13 N5 N2 110.4(6) y
C13 N5 B1 129.4(8) y
N2 N5 B1 120.0(7) y
C24 N6 N3 106.5(7) y
C24 N6 B1 134.5(8) y
N3 N6 B1 119.0(7) y
C5 N7 C6 125.8(7) y
C16 N8 C17 126.1(8) y
C27 N9 C28 126.6(8) y
C37 N10 N13 105.5(6) y
C37 N10 Zn2 143.0(6) y
N13 N10 Zn2 110.7(5) y
N14 N11 C48 104.5(7) y
N14 N11 Zn2 116.0(6) y
C48 N11 Zn2 138.3(7) y
C59 N12 N15 105.1(7) y
C59 N12 Zn2 142.2(6) y
N15 N12 Zn2 112.2(5) y
N10 N13 C35 110.8(7) y
N10 N13 B2 119.4(6) y
C35 N13 B2 129.8(8) y
N11 N14 C46 112.1(7) y
N11 N14 B2 116.6(7) y
C46 N14 B2 129.9(8) y
C57 N15 N12 110.3(7) y
C57 N15 B2 128.8(8) y
N12 N15 B2 120.3(7) y
C38 N16 C39 125.5(7) y
C49 N17 C50 123.9(9) y
C60 N18 C61 125.8(7) y
N4 B1 N6 107.8(8) y
N4 B1 N5 108.4(7) y
N6 B1 N5 110.9(8) y
N15 B2 N13 109.3(7) y
N15 B2 N14 111.4(6) y
N13 B2 N14 109.1(7) y
O10 Cl1 O9 108.9(6) y
O10 Cl1 O8 113.1(6) y
O9 Cl1 O8 109.5(5) y
O10 Cl1 O11 109.0(6) y
O9 Cl1 O11 112.9(7) y
O8 Cl1 O11 103.4(6) y
C3 C2 N4 108.5(7) y
C3 C2 C1 130.0(8) y
N4 C2 C1 121.5(8) y
C2 C3 C4 107.0(7) y
N1 C4 C3 109.0(7) y
N1 C4 C5 125.5(7) y
C3 C4 C5 125.1(8) y
O1 C5 N7 122.9(8) y
O1 C5 C4 119.3(8) y
N7 C5 C4 117.8(8) y
C7 C6 C11 120.1(9) y
C7 C6 N7 124.2(10) y
C11 C6 N7 115.7(8) y
C6 C7 C8 120.7(11) y
C9 C8 C7 119.2(12) y
C10 C9 C8 118.2(12) y
C9 C10 C11 124.2(13) y
C10 C11 C6 117.5(11) y
N5 C13 C14 107.5(8) y
N5 C13 C12 122.1(8) y
C14 C13 C12 130.4(9) y
C15 C14 C13 106.1(8) y
C14 C15 N2 112.5(8) y
C14 C15 C16 123.1(8) y
N2 C15 C16 124.4(9) y
O2 C16 N8 125.4(9) y
O2 C16 C15 118.6(9) y
N8 C16 C15 116.0(8) y
C18 C17 C22 120.1(8) y
C18 C17 N8 118.3(8) y
C22 C17 N8 121.6(9) y
C19 C18 C17 120.4(9) y
C18 C19 C20 121.2(11) y
C21 C20 C19 117.6(10) y
C20 C21 C22 123.1(11) y
C17 C22 C21 117.5(10) y
N6 C24 C25 112.3(7) y
N6 C24 C23 119.6(9) y
C25 C24 C23 128.1(9) y
C24 C25 C26 102.6(8) y
N3 C26 C25 110.7(8) y
N3 C26 C27 117.0(8) y
C25 C26 C27 132.2(10) y
O3 C27 N9 124.9(8) y
O3 C27 C26 118.4(9) y
N9 C27 C26 116.7(8) y
C29 C28 C33 118.3(10) y
C29 C28 N9 123.6(9) y
C33 C28 N9 118.0(9) y
C28 C29 C30 119.4(10) y
C31 C30 C29 122.9(12) y
C30 C31 C32 117.9(12) y
C33 C32 C31 121.0(11) y
C32 C33 C28 120.4(11) y
C36 C35 N13 105.2(7) y
C36 C35 C34 131.6(7) y
N13 C35 C34 123.1(8) y
C35 C36 C37 108.9(7) y
N10 C37 C36 109.5(8) y
N10 C37 C38 119.9(7) y
C36 C37 C38 130.6(7) y
O4 C38 N16 120.4(8) y
O4 C38 C37 123.7(7) y
N16 C38 C37 115.8(7) y
C44 C39 C40 121.8(10) y
C44 C39 N16 118.0(9) y
C40 C39 N16 119.9(9) y
C39 C40 C41 119.6(11) y
C42 C41 C40 117.8(12) y
C43 C42 C41 122.2(13) y
C42 C43 C44 120.4(13) y
C39 C44 C43 117.9(11) y
C47 C46 N14 106.9(9) y
C47 C46 C45 129.1(10) y
N14 C46 C45 124.0(9) y
C46 C47 C48 104.7(9) y
N11 C48 C47 111.8(9) y
N11 C48 C49 114.3(10) y
C47 C48 C49 133.8(11) y
O5 C49 N17 127.5(10) y
O5 C49 C48 119.7(9) y
N17 C49 C48 112.7(10) y
C51 C50 C55 117.2(10) y
C51 C50 N17 125.3(8) y
C55 C50 N17 117.4(10) y
C50 C51 C52 120.1(10) y
C53 C52 C51 125.1(12) y
C52 C53 C54 118.4(12) y
C53 C54 C55 116.5(12) y
C50 C55 C54 122.3(11) y
N15 C57 C58 107.0(8) y
N15 C57 C56 125.4(9) y
C58 C57 C56 127.5(10) y
C59 C58 C57 104.8(8) y
N12 C59 C58 112.8(7) y
N12 C59 C60 123.6(8) y
C58 C59 C60 123.5(8) y
O6 C60 N18 127.4(8) y
O6 C60 C59 118.9(8) y
N18 C60 C59 113.7(7) y
C62 C61 C66 123.2(9) y
C62 C61 N18 115.8(8) y
C66 C61 N18 120.9(8) y
C61 C62 C63 116.4(10) y
C64 C63 C62 123.4(11) y
C65 C64 C63 119.6(11) y
C64 C65 C66 123.0(11) y
C61 C66 C65 114.4(10) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O7 1.885(5) y
Zn1 N2 1.975(7) y
Zn1 N3 1.997(7) y
Zn1 N1 2.108(7) y
Zn2 O7 1.901(5) y
Zn2 N11 1.964(7) y
Zn2 N12 2.044(7) y
Zn2 N10 2.124(6) y
Zn2 O3 2.400(5) y
O1 C5 1.220(9) y
O2 C16 1.190(10) y
O3 C27 1.224(9) y
O4 C38 1.222(9) y
O5 C49 1.200(11) y
O6 C60 1.167(9) y
O8 Cl1 1.439(8) y
O9 Cl1 1.402(8) y
O10 Cl1 1.391(8) y
O11 Cl1 1.444(9) y
N1 C4 1.311(9) y
N1 N4 1.382(8) y
N2 C15 1.356(9) y
N2 N5 1.395(9) y
N3 C26 1.337(10) y
N3 N6 1.372(9) y
N4 C2 1.360(10) y
N4 B1 1.522(12) y
N5 C13 1.334(10) y
N5 B1 1.536(11) y
N6 C24 1.340(11) y
N6 B1 1.524(13) y
N7 C5 1.343(10) y
N7 C6 1.423(10) y
N8 C16 1.330(11) y
N8 C17 1.417(10) y
N9 C27 1.322(11) y
N9 C28 1.395(11) y
N10 C37 1.323(9) y
N10 N13 1.370(9) y
N11 N14 1.336(9) y
N11 C48 1.356(11) y
N12 C59 1.341(9) y
N12 N15 1.364(9) y
N13 C35 1.374(9) y
N13 B2 1.531(11) y
N14 C46 1.388(11) y
N14 B2 1.539(11) y
N15 C57 1.350(11) y
N15 B2 1.522(10) y
N16 C38 1.341(9) y
N16 C39 1.404(11) y
N17 C49 1.352(11) y
N17 C50 1.417(11) y
N18 C60 1.351(10) y
N18 C61 1.441(10) y
C1 C2 1.478(10) y
C2 C3 1.326(11) y
C3 C4 1.408(10) y
C4 C5 1.460(11) y
C6 C7 1.370(12) y
C6 C11 1.391(13) y
C7 C8 1.404(14) y
C8 C9 1.384(17) y
C9 C10 1.357(15) y
C10 C11 1.370(14) y
C12 C13 1.470(12) y
C13 C14 1.388(11) y
C14 C15 1.337(11) y
C15 C16 1.517(12) y
C17 C18 1.381(12) y
C17 C22 1.384(11) y
C18 C19 1.350(11) y
C19 C20 1.391(14) y
C20 C21 1.356(15) y
C21 C22 1.388(13) y
C23 C24 1.545(12) y
C24 C25 1.372(12) y
C25 C26 1.399(11) y
C26 C27 1.489(12) y
C28 C29 1.341(11) y
C28 C33 1.382(12) y
C29 C30 1.393(13) y
C30 C31 1.312(13) y
C31 C32 1.366(16) y
C32 C33 1.363(15) y
C34 C35 1.473(11) y
C35 C36 1.334(11) y
C36 C37 1.384(10) y
C37 C38 1.475(11) y
C39 C44 1.370(13) y
C39 C40 1.369(12) y
C40 C41 1.399(14) y
C41 C42 1.395(18) y
C42 C43 1.322(17) y
C43 C44 1.416(16) y
C45 C46 1.446(13) y
C46 C47 1.367(12) y
C47 C48 1.408(13) y
C48 C49 1.521(13) y
C50 C51 1.356(13) y
C50 C55 1.397(13) y
C51 C52 1.391(13) y
C52 C53 1.321(14) y
C53 C54 1.414(15) y
C54 C55 1.453(15) y
C56 C57 1.458(12) y
C57 C58 1.409(11) y
C58 C59 1.344(11) y
C59 C60 1.533(11) y
C61 C62 1.373(12) y
C61 C66 1.392(12) y
C62 C63 1.380(13) y
C63 C64 1.351(15) y
C64 C65 1.293(16) y
C65 C66 1.453(14) y
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-15T14:40:08+02:00
;
 Removed multiple data items that had the 'Y' placeholder value.
;
