#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350380.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_4350380
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         'c54 H51 B2 N18 O2 Zn2, C H4 O, H2 O, Cl2 O8'
_chemical_formula_sum            'C55 H57 B2 Cl2 N18 O12 Zn2'
_chemical_formula_weight         1385.45
_chemical_melting_point          '300 &#x00B0;C'
_chemical_name_common
'Complex 2 (Perez), [Tp4‘Py,MeZn·OH2]ClO4'
_chemical_name_systematic
; 
 Hydrotris(3-(4‘-pyridyl)-5-methyl)pyrazolylborate  zinc  aqua perchlorate 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 110.907(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.312(6)
_cell_length_b                   11.316(2)
_cell_length_c                   25.932(6)
_cell_measurement_temperature    247(2)
_cell_volume                     7213(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      247(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_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  0.1492
_diffrn_reflns_av_sigmaI/netI    0.2241
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            63184
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         17506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.783
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.527
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1148P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2350
_reflns_number_gt                5382
_reflns_number_total             17506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060752fsi20060504_033957.cif
_cod_data_source_block           crijm
_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 (168 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 (106 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      P2(1)/c
_cod_database_code               4350380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.02676(3) 0.19969(6) 0.12827(3) 0.0552(6) Uani 1 1 d .
Zn2 Zn 0.47659(3) 0.21706(6) 0.10635(3) 0.0560(6) Uani 1 1 d .
O1 O 0.07847(15) 0.1475(3) 0.21080(16) 0.0604(12) Uani 1 1 d .
H1A H 0.1052 0.1125 0.2094 0.091 Uiso 1 1 calc R
O2 O 0.42482(16) 0.1683(3) 0.15040(16) 0.0624(12) Uani 1 1 d .
H2A H 0.3978 0.1344 0.1294 0.094 Uiso 1 1 calc R
O3 O 0.2049(3) 0.7547(6) 0.1288(3) 0.136(2) Uani 1 1 d .
O4 O 0.2040(2) 0.5606(6) 0.1014(3) 0.136(2) Uani 1 1 d .
O5 O 0.2495(3) 0.6087(7) 0.1923(3) 0.153(3) Uani 1 1 d .
O6 O 0.2844(2) 0.6735(5) 0.1260(3) 0.1047(19) Uani 1 1 d .
O7 O 0.3495(3) 0.3755(8) 0.4204(3) 0.160(3) Uani 1 1 d .
O8 O 0.3465(4) 0.5120(10) 0.3552(4) 0.213(4) Uani 1 1 d .
O9 O 0.3335(6) 0.3171(10) 0.3366(5) 0.253(6) Uani 1 1 d .
O10 O 0.2697(3) 0.4161(12) 0.3521(5) 0.255(6) Uani 1 1 d .
O11 O 0.3308(2) 0.0563(5) 0.1251(2) 0.0927(16) Uani 1 1 d .
H11 H 0.3094 0.0812 0.1390 0.139 Uiso 1 1 calc R
O12 O 0.1731(2) 0.0284(5) 0.2405(2) 0.0959(17) Uani 1 1 d .
H121 H 0.2066(18) 0.049(4) 0.2696(18) 0.022(11) Uiso 1 1 d .
H122 H 0.1831(16) -0.075(4) 0.2216(17) 0.030(11) Uiso 1 1 d .
N1 N -0.0368(2) 0.2461(4) 0.15095(19) 0.0557(13) Uani 1 1 d .
N2 N -0.01944(18) 0.2895(4) 0.04248(19) 0.0529(13) Uani 1 1 d .
N3 N 0.0711(2) 0.3501(4) 0.1398(2) 0.0571(14) Uani 1 1 d .
N4 N -0.04858(18) 0.3660(4) 0.14378(18) 0.0510(13) Uani 1 1 d .
N5 N -0.03522(19) 0.3998(4) 0.05348(18) 0.0523(13) Uani 1 1 d .
N6 N 0.04106(19) 0.4485(4) 0.14226(19) 0.0543(13) Uani 1 1 d .
N7 N -0.0828(3) -0.1592(5) 0.2185(2) 0.0750(17) Uani 1 1 d .
N8 N 0.0288(2) 0.0373(4) 0.09811(18) 0.0544(13) Uani 1 1 d .
N9 N 0.2508(2) 0.1452(6) 0.1623(3) 0.0790(17) Uani 1 1 d .
N10 N 0.4393(2) 0.3800(4) 0.09436(19) 0.0572(14) Uani 1 1 d .
N11 N 0.52415(19) 0.2919(4) 0.05563(19) 0.0536(13) Uani 1 1 d .
N12 N 0.54307(19) 0.2516(4) 0.17391(19) 0.0526(13) Uani 1 1 d .
N13 N 0.4765(2) 0.4686(4) 0.1176(2) 0.0594(14) Uani 1 1 d .
N14 N 0.54366(19) 0.4041(4) 0.0753(2) 0.0558(14) Uani 1 1 d .
N15 N 0.5630(2) 0.3637(4) 0.17560(19) 0.0579(14) Uani 1 1 d .
N16 N 0.2402(3) 0.2395(7) 0.0160(3) 0.095(2) Uani 1 1 d .
N17 N 0.4714(2) 0.0547(4) 0.07344(19) 0.0569(14) Uani 1 1 d .
N18 N 0.5694(3) -0.1576(5) 0.2749(2) 0.0716(16) Uani 1 1 d .
Cl1 Cl 0.23547(8) 0.65160(19) 0.13615(10) 0.0963(9) Uani 1 1 d .
Cl2 Cl 0.32305(12) 0.4029(3) 0.36814(12) 0.1256(11) Uani 1 1 d .
C1 C -0.1130(3) 0.5139(6) 0.1572(3) 0.079(2) Uani 1 1 d .
H1B H -0.0927 0.5668 0.1429 0.119 Uiso 1 1 calc R
H1C H -0.1097 0.5383 0.1937 0.119 Uiso 1 1 calc R
H1D H -0.1506 0.5153 0.1336 0.119 Uiso 1 1 calc R
C2 C -0.0912(3) 0.3912(5) 0.1592(2) 0.0619(17) Uani 1 1 d .
C3 C -0.1075(3) 0.2882(5) 0.1756(3) 0.0654(18) Uani 1 1 d .
H3B H -0.1365 0.2794 0.1878 0.078 Uiso 1 1 calc R
C4 C -0.0733(2) 0.1989(5) 0.1710(2) 0.0555(16) Uani 1 1 d .
C5 C -0.0753(3) 0.0739(5) 0.1844(2) 0.0564(16) Uani 1 1 d .
C6 C -0.1253(3) 0.0251(6) 0.1813(3) 0.0704(19) Uani 1 1 d .
H6B H -0.1571 0.0693 0.1678 0.085 Uiso 1 1 calc R
C7 C -0.1263(3) -0.0882(6) 0.1985(3) 0.0711(19) Uani 1 1 d .
H7B H -0.1598 -0.1190 0.1962 0.085 Uiso 1 1 calc R
C8 C -0.0351(3) -0.1140(5) 0.2216(3) 0.0659(18) Uani 1 1 d .
H8B H -0.0041 -0.1610 0.2350 0.079 Uiso 1 1 calc R
C9 C -0.0301(3) 0.0013(5) 0.2054(3) 0.0622(17) Uani 1 1 d .
H9C H 0.0041 0.0301 0.2087 0.075 Uiso 1 1 calc R
C10 C -0.0909(3) 0.5721(5) 0.0022(3) 0.0653(18) Uani 1 1 d .
H10A H -0.0800 0.6075 0.0381 0.098 Uiso 1 1 calc R
H10B H -0.1299 0.5666 -0.0132 0.098 Uiso 1 1 calc R
H10C H -0.0783 0.6199 -0.0214 0.098 Uiso 1 1 calc R
C11 C -0.0667(2) 0.4505(5) 0.0068(2) 0.0548(15) Uani 1 1 d .
C12 C -0.0725(2) 0.3724(5) -0.0360(2) 0.0562(16) Uani 1 1 d .
H12A H -0.0927 0.3836 -0.0733 0.067 Uiso 1 1 calc R
C13 C -0.0421(2) 0.2747(5) -0.0119(2) 0.0494(14) Uani 1 1 d .
C14 C -0.0345(2) 0.1681(5) -0.0405(2) 0.0500(15) Uani 1 1 d .
C15 C -0.0818(2) 0.1198(5) -0.0800(2) 0.0548(16) Uani 1 1 d .
C16 C 0.0768(2) -0.0185(5) 0.1077(2) 0.0571(16) Uani 1 1 d .
H16 H 0.1079 0.0126 0.1342 0.068 Uiso 1 1 calc R
C17 C -0.0163(2) -0.0135(5) 0.0614(2) 0.0541(15) Uani 1 1 d .
H17A H -0.0499 0.0213 0.0555 0.065 Uiso 1 1 calc R
C18 C -0.0144(2) -0.1144(5) 0.0324(2) 0.0571(16) Uani 1 1 d .
H18 H -0.0464 -0.1461 0.0074 0.068 Uiso 1 1 calc R
C19 C 0.0537(3) 0.6572(5) 0.1749(3) 0.074(2) Uani 1 1 d .
H19A H 0.0837 0.7090 0.1929 0.111 Uiso 1 1 calc R
H19B H 0.0317 0.6489 0.1973 0.111 Uiso 1 1 calc R
H19C H 0.0321 0.6899 0.1397 0.111 Uiso 1 1 calc R
C20 C 0.0748(3) 0.5386(5) 0.1666(2) 0.0592(16) Uani 1 1 d .
C21 C 0.1274(3) 0.4998(5) 0.1805(2) 0.0621(17) Uani 1 1 d .
H21A H 0.1588 0.5429 0.1984 0.075 Uiso 1 1 calc R
C22 C 0.1244(2) 0.3813(5) 0.1624(2) 0.0567(16) Uani 1 1 d .
C23 C 0.1679(2) 0.3001(5) 0.1632(3) 0.0584(16) Uani 1 1 d .
C24 C 0.1579(3) 0.2163(6) 0.1213(3) 0.0661(18) Uani 1 1 d .
H24A H 0.1240 0.2098 0.0934 0.079 Uiso 1 1 calc R
C25 C 0.2016(3) 0.1421(6) 0.1230(3) 0.0709(19) Uani 1 1 d .
H25A H 0.1956 0.0871 0.0948 0.085 Uiso 1 1 calc R
C26 C 0.2580(3) 0.2264(7) 0.2025(3) 0.079(2) Uani 1 1 d .
H26A H 0.2919 0.2299 0.2306 0.095 Uiso 1 1 calc R
C27 C 0.2179(3) 0.3058(6) 0.2050(3) 0.0669(18) Uani 1 1 d .
H27A H 0.2248 0.3599 0.2337 0.080 Uiso 1 1 calc R
C28 C 0.4787(3) 0.6785(5) 0.1517(3) 0.080(2) Uani 1 1 d .
H28A H 0.4526 0.7347 0.1549 0.119 Uiso 1 1 calc R
H28B H 0.4964 0.7100 0.1280 0.119 Uiso 1 1 calc R
H28C H 0.5054 0.6632 0.1876 0.119 Uiso 1 1 calc R
C29 C 0.4498(3) 0.5636(6) 0.1272(3) 0.0678(18) Uani 1 1 d .
C30 C 0.3959(3) 0.5382(6) 0.1099(3) 0.0674(18) Uani 1 1 d .
H30A H 0.3682 0.5873 0.1118 0.081 Uiso 1 1 calc R
C31 C 0.3902(3) 0.4249(5) 0.0888(3) 0.0638(18) Uani 1 1 d .
C32 C 0.3403(3) 0.3596(6) 0.0637(3) 0.0634(17) Uani 1 1 d .
C33 C 0.2945(3) 0.3871(7) 0.0758(3) 0.082(2) Uani 1 1 d .
H33A H 0.2963 0.4471 0.1009 0.099 Uiso 1 1 calc R
C34 C 0.2465(3) 0.3276(8) 0.0513(4) 0.092(2) Uani 1 1 d .
H34A H 0.2167 0.3504 0.0601 0.110 Uiso 1 1 calc R
C35 C 0.2838(3) 0.2101(7) 0.0039(3) 0.082(2) Uani 1 1 d .
H35A H 0.2810 0.1480 -0.0205 0.099 Uiso 1 1 calc R
C36 C 0.3332(3) 0.2684(6) 0.0263(3) 0.0685(18) Uani 1 1 d .
H36A H 0.3622 0.2457 0.0159 0.082 Uiso 1 1 calc R
C37 C 0.5990(3) 0.5669(5) 0.0585(3) 0.079(2) Uani 1 1 d .
H37A H 0.5896 0.6062 0.0867 0.119 Uiso 1 1 calc R
H37B H 0.5860 0.6125 0.0251 0.119 Uiso 1 1 calc R
H37C H 0.6378 0.5591 0.0703 0.119 Uiso 1 1 calc R
C38 C 0.5740(3) 0.4501(5) 0.0484(3) 0.0596(17) Uani 1 1 d .
C39 C 0.5759(3) 0.3647(5) 0.0106(3) 0.0645(17) Uani 1 1 d .
H39A H 0.5948 0.3701 -0.0135 0.077 Uiso 1 1 calc R
C40 C 0.5446(2) 0.2708(5) 0.0153(2) 0.0531(15) Uani 1 1 d .
C41 C 0.4633(2) -0.1590(5) 0.0156(2) 0.0518(15) Uani 1 1 d .
C42 C 0.5131(3) -0.1100(5) 0.0471(2) 0.0601(17) Uani 1 1 d .
H42A H 0.5450 -0.1487 0.0494 0.072 Uiso 1 1 calc R
C43 C 0.5161(2) -0.0069(5) 0.0746(2) 0.0551(16) Uani 1 1 d .
H43A H 0.5503 0.0230 0.0952 0.066 Uiso 1 1 calc R
C44 C 0.4226(2) 0.0052(5) 0.0450(3) 0.0615(17) Uani 1 1 d .
H44A H 0.3912 0.0430 0.0450 0.074 Uiso 1 1 calc R
C45 C 0.4177(3) -0.0990(5) 0.0161(3) 0.0625(17) Uani 1 1 d .
H45A H 0.3833 -0.1293 -0.0033 0.075 Uiso 1 1 calc R
C46 C 0.6422(3) 0.4886(7) 0.2304(3) 0.112(3) Uani 1 1 d .
H46A H 0.6237 0.5473 0.2034 0.168 Uiso 1 1 calc R
H46B H 0.6776 0.4746 0.2290 0.168 Uiso 1 1 calc R
H46C H 0.6457 0.5162 0.2665 0.168 Uiso 1 1 calc R
C47 C 0.6102(3) 0.3767(6) 0.2182(3) 0.0677(18) Uani 1 1 d .
C48 C 0.6214(3) 0.2718(6) 0.2458(3) 0.075(2) Uani 1 1 d .
H48A H 0.6511 0.2552 0.2775 0.090 Uiso 1 1 calc R
C49 C 0.5792(2) 0.1938(5) 0.2171(2) 0.0599(16) Uani 1 1 d .
C50 C 0.5748(2) 0.0704(5) 0.2323(2) 0.0562(16) Uani 1 1 d .
C51 C 0.5250(3) 0.0174(5) 0.2280(2) 0.0598(17) Uani 1 1 d .
H51A H 0.4925 0.0580 0.2114 0.072 Uiso 1 1 calc R
C52 C 0.5246(3) -0.0943(6) 0.2485(3) 0.0667(18) Uani 1 1 d .
H52A H 0.4910 -0.1283 0.2437 0.080 Uiso 1 1 calc R
C53 C 0.6166(3) -0.1077(6) 0.2780(3) 0.077(2) Uani 1 1 d .
H53A H 0.6485 -0.1505 0.2946 0.093 Uiso 1 1 calc R
C54 C 0.6208(3) 0.0042(6) 0.2576(3) 0.0666(18) Uani 1 1 d .
H54A H 0.6548 0.0343 0.2612 0.080 Uiso 1 1 calc R
C55 C 0.3199(4) -0.0567(9) 0.1111(5) 0.135(4) Uani 1 1 d .
H55A H 0.3531 -0.1015 0.1236 0.203 Uiso 1 1 calc R
H55B H 0.3033 -0.0631 0.0717 0.203 Uiso 1 1 calc R
H55C H 0.2955 -0.0870 0.1279 0.203 Uiso 1 1 calc R
B1 B -0.0206(3) 0.4468(6) 0.1128(3) 0.0536(18) Uani 1 1 d .
H1 H -0.0356(16) 0.543(4) 0.1129(16) 0.026(11) Uiso 1 1 d .
B2 B 0.5362(3) 0.4517(6) 0.1276(3) 0.0568(18) Uani 1 1 d .
H2 H 0.5547 0.5282 0.1370 0.068 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'
Zn Zn 0.2839 1.4301 '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'
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
N8 Zn1 N3 137.2(2) . . y
N8 Zn1 N1 119.29(19) . . y
N3 Zn1 N1 103.36(19) . . y
N8 Zn1 O1 92.35(16) . . y
N3 Zn1 O1 87.57(17) . . y
N1 Zn1 O1 94.37(17) . . y
N8 Zn1 N2 95.95(17) . . y
N3 Zn1 N2 81.51(17) . . y
N1 Zn1 N2 87.77(17) . . y
O1 Zn1 N2 169.07(15) . . y
N17 Zn2 N12 116.8(2) . . y
N17 Zn2 N10 142.9(2) . . y
N12 Zn2 N10 100.13(19) . . y
N17 Zn2 O2 91.82(17) . . y
N12 Zn2 O2 96.08(16) . . y
N10 Zn2 O2 87.24(16) . . y
N17 Zn2 N11 93.56(17) . . y
N12 Zn2 N11 86.84(17) . . y
N10 Zn2 N11 84.85(17) . . y
O2 Zn2 N11 171.94(16) . . y
C4 N1 N4 106.4(5) . . y
C4 N1 Zn1 141.2(4) . . y
N4 N1 Zn1 112.4(3) . . y
C13 N2 N5 106.2(4) . . y
C13 N2 Zn1 146.4(4) . . y
N5 N2 Zn1 106.7(3) . . y
C22 N3 N6 106.9(5) . . y
C22 N3 Zn1 137.2(4) . . y
N6 N3 Zn1 112.0(3) . . y
C2 N4 N1 109.6(4) . . y
C2 N4 B1 128.5(5) . . y
N1 N4 B1 121.1(4) . . y
C11 N5 N2 109.8(4) . . y
C11 N5 B1 127.8(5) . . y
N2 N5 B1 122.2(4) . . y
C20 N6 N3 109.7(5) . . y
C20 N6 B1 130.4(5) . . y
N3 N6 B1 119.4(4) . . y
C8 N7 C7 116.7(6) . . y
C17 N8 C16 117.1(5) . . y
C17 N8 Zn1 121.7(4) . . y
C16 N8 Zn1 120.6(4) . . y
C25 N9 C26 116.1(6) . . y
C31 N10 N13 106.0(5) . . y
C31 N10 Zn2 137.8(4) . . y
N13 N10 Zn2 111.0(4) . . y
C40 N11 N14 104.3(4) . . y
C40 N11 Zn2 146.1(4) . . y
N14 N11 Zn2 109.4(3) . . y
C49 N12 N15 105.9(4) . . y
C49 N12 Zn2 139.4(4) . . y
N15 N12 Zn2 114.2(4) . . y
C29 N13 N10 108.8(5) . . y
C29 N13 B2 130.2(5) . . y
N10 N13 B2 120.9(5) . . y
C38 N14 N11 111.9(5) . . y
C38 N14 B2 127.7(5) . . y
N11 N14 B2 119.8(5) . . y
C47 N15 N12 111.0(5) . . y
C47 N15 B2 127.7(5) . . y
N12 N15 B2 120.7(5) . . y
C34 N16 C35 116.3(7) . . y
C44 N17 C43 116.5(5) . . y
C44 N17 Zn2 121.1(4) . . y
C43 N17 Zn2 122.2(4) . . y
C52 N18 C53 115.6(6) . . y
O3 Cl1 O4 110.1(4) . . y
O3 Cl1 O6 110.1(4) . . y
O4 Cl1 O6 111.7(4) . . y
O3 Cl1 O5 110.2(5) . . y
O4 Cl1 O5 106.0(5) . . y
O6 Cl1 O5 108.7(4) . . y
O7 Cl2 O10 117.4(7) . . y
O7 Cl2 O9 107.7(7) . . y
O10 Cl2 O9 108.1(8) . . y
O7 Cl2 O8 108.8(6) . . y
O10 Cl2 O8 108.5(7) . . y
O9 Cl2 O8 105.7(7) . . y
N4 C2 C3 107.4(5) . . y
N4 C2 C1 122.3(5) . . y
C3 C2 C1 130.2(6) . . y
C2 C3 C4 108.1(5) . . y
N1 C4 C3 108.4(5) . . y
N1 C4 C5 124.3(5) . . y
C3 C4 C5 127.3(5) . . y
C9 C5 C6 116.4(6) . . y
C9 C5 C4 124.6(6) . . y
C6 C5 C4 118.7(6) . . y
C7 C6 C5 118.7(6) . . y
N7 C7 C6 125.2(6) . . y
N7 C8 C9 122.0(6) . . y
C5 C9 C8 120.9(6) . . y
N5 C11 C12 108.1(5) . . y
N5 C11 C10 125.2(5) . . y
C12 C11 C10 126.7(5) . . y
C13 C12 C11 105.6(5) . . y
N2 C13 C12 110.3(5) . . y
N2 C13 C14 123.3(5) . . y
C12 C13 C14 126.4(5) . . y
C18 C14 C15 118.5(5) 3 . y
C18 C14 C13 125.2(5) 3 . y
C15 C14 C13 116.2(5) . . y
C16 C15 C14 118.3(5) 3 . y
N8 C16 C15 123.2(5) . 3 y
N8 C17 C18 122.9(5) . . y
C14 C18 C17 119.8(6) 3 . y
N6 C20 C21 108.3(5) . . y
N6 C20 C19 121.8(6) . . y
C21 C20 C19 129.9(6) . . y
C20 C21 C22 106.6(5) . . y
N3 C22 C21 108.4(5) . . y
N3 C22 C23 121.7(5) . . y
C21 C22 C23 129.9(5) . . y
C27 C23 C24 120.5(6) . . y
C27 C23 C22 120.4(6) . . y
C24 C23 C22 119.1(5) . . y
C23 C24 C25 117.1(6) . . y
N9 C25 C24 124.5(7) . . y
N9 C26 C27 124.7(7) . . y
C23 C27 C26 117.2(6) . . y
N13 C29 C30 108.7(6) . . y
N13 C29 C28 122.5(6) . . y
C30 C29 C28 128.7(6) . . y
C29 C30 C31 106.2(6) . . y
N10 C31 C30 110.2(6) . . y
N10 C31 C32 122.6(6) . . y
C30 C31 C32 127.3(6) . . y
C33 C32 C36 114.7(6) . . y
C33 C32 C31 120.5(7) . . y
C36 C32 C31 124.8(6) . . y
C34 C33 C32 121.1(8) . . y
N16 C34 C33 123.9(8) . . y
N16 C35 C36 122.6(7) . . y
C32 C36 C35 121.3(7) . . y
N14 C38 C39 106.0(5) . . y
N14 C38 C37 125.1(6) . . y
C39 C38 C37 128.9(6) . . y
C40 C39 C38 107.4(5) . . y
N11 C40 C39 110.3(5) . . y
N11 C40 C41 123.6(5) . 3_655 y
C39 C40 C41 125.9(5) . 3_655 y
C45 C41 C42 116.0(5) . . y
C45 C41 C40 118.2(5) . 3_655 y
C42 C41 C40 125.6(5) . 3_655 y
C43 C42 C41 121.2(6) . . y
C42 C43 N17 122.9(6) . . y
N17 C44 C45 122.5(6) . . y
C41 C45 C44 120.7(6) . . y
N15 C47 C48 107.4(5) . . y
N15 C47 C46 123.5(6) . . y
C48 C47 C46 129.1(6) . . y
C47 C48 C49 106.8(6) . . y
N12 C49 C48 108.9(5) . . y
N12 C49 C50 125.7(5) . . y
C48 C49 C50 125.4(6) . . y
C54 C50 C51 116.2(6) . . y
C54 C50 C49 120.4(6) . . y
C51 C50 C49 123.0(6) . . y
C52 C51 C50 119.8(6) . . y
N18 C52 C51 124.3(6) . . y
N18 C53 C54 123.9(6) . . y
C50 C54 C53 120.2(6) . . y
N6 B1 N5 110.3(5) . . y
N6 B1 N4 111.2(5) . . y
N5 B1 N4 108.4(5) . . y
N13 B2 N14 110.3(5) . . y
N13 B2 N15 111.4(5) . . y
N14 B2 N15 108.6(5) . . y
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 N8 2.005(5) . y
Zn1 N3 2.025(5) . y
Zn1 N1 2.031(5) . y
Zn1 O1 2.168(4) . y
Zn1 N2 2.352(5) . y
Zn2 N17 2.011(5) . y
Zn2 N12 2.024(5) . y
Zn2 N10 2.060(5) . y
Zn2 O2 2.139(4) . y
Zn2 N11 2.278(5) . y
O3 Cl1 1.391(6) . y
O4 Cl1 1.423(6) . y
O5 Cl1 1.453(7) . y
O6 Cl1 1.426(5) . y
O7 Cl2 1.319(7) . y
O8 Cl2 1.471(10) . y
O9 Cl2 1.360(11) . y
O10 Cl2 1.322(9) . y
O11 C55 1.333(9) . y
N1 C4 1.354(7) . y
N1 N4 1.390(6) . y
N2 C13 1.332(7) . y
N2 N5 1.377(6) . y
N3 C22 1.359(7) . y
N3 N6 1.380(6) . y
N4 C2 1.348(7) . y
N4 B1 1.564(8) . y
N5 C11 1.329(7) . y
N5 B1 1.540(8) . y
N6 C20 1.352(7) . y
N6 B1 1.527(8) . y
N7 C8 1.331(8) . y
N7 C7 1.342(8) . y
N8 C17 1.355(7) . y
N8 C16 1.354(7) . y
N9 C25 1.331(8) . y
N9 C26 1.352(9) . y
N10 C31 1.347(7) . y
N10 N13 1.381(6) . y
N11 C40 1.356(7) . y
N11 N14 1.396(6) . y
N12 C49 1.352(7) . y
N12 N15 1.368(6) . y
N13 C29 1.354(7) . y
N13 B2 1.511(8) . y
N14 C38 1.339(7) . y
N14 B2 1.534(8) . y
N15 C47 1.345(7) . y
N15 B2 1.553(8) . y
N16 C34 1.324(10) . y
N16 C35 1.336(9) . y
N17 C44 1.353(7) . y
N17 C43 1.357(7) . y
N18 C52 1.339(8) . y
N18 C53 1.343(8) . y
C1 C2 1.496(8) . y
C2 C3 1.361(8) . y
C3 C4 1.387(8) . y
C4 C5 1.462(8) . y
C5 C9 1.388(8) . y
C5 C6 1.402(8) . y
C6 C7 1.361(9) . y
C8 C9 1.391(8) . y
C10 C11 1.504(8) . y
C11 C12 1.384(7) . y
C12 C13 1.377(7) . y
C13 C14 1.465(7) . y
C14 C18 1.371(7) 3 y
C14 C15 1.409(8) . y
C15 C16 1.384(8) 3 y
C16 C15 1.384(8) 3 y
C17 C18 1.377(7) . y
C18 C14 1.371(7) 3 y
C19 C20 1.498(8) . y
C20 C21 1.370(8) . y
C21 C22 1.414(8) . y
C22 C23 1.462(8) . y
C23 C27 1.374(8) . y
C23 C24 1.396(8) . y
C24 C25 1.411(9) . y
C26 C27 1.405(9) . y
C28 C29 1.527(9) . y
C29 C30 1.357(9) . y
C30 C31 1.380(8) . y
C31 C32 1.445(9) . y
C32 C33 1.384(9) . y
C32 C36 1.384(9) . y
C33 C34 1.370(10) . y
C35 C36 1.387(9) . y
C37 C38 1.458(8) . y
C38 C39 1.391(8) . y
C39 C40 1.377(8) . y
C40 C41 1.473(7) 3_655 y
C41 C45 1.382(8) . y
C41 C42 1.389(8) . y
C41 C40 1.473(7) 3_655 y
C42 C43 1.355(8) . y
C44 C45 1.379(8) . y
C46 C47 1.490(9) . y
C47 C48 1.362(9) . y
C48 C49 1.405(8) . y
C49 C50 1.466(8) . y
C50 C54 1.375(8) . y
C50 C51 1.409(8) . y
C51 C52 1.373(8) . y
C53 C54 1.390(9) . 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.
;
