#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350385.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_4350385
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_sum            'C90 H88 B3 N12 O3 Zn2'
_chemical_formula_weight         1548.89
_chemical_melting_point          171&#x00B0;C
_chemical_name_common
'Complex 9 (Tekeste), [(Tp(Ph,Me)Zn)2]-OH-tetraphenylborat'
_chemical_name_systematic
; 
 Bis[Hydrotris(3-phenyl-5-methyl-pyrazol-1-yl)borato-zink]-Hydroxid-ph4B 
;
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 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                 100.554(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.576(4)
_cell_length_b                   14.463(2)
_cell_length_c                   22.823(4)
_cell_measurement_temperature    203(2)
_cell_volume                     7975(2)
_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      203(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71633
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         19613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0466
_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)+(0.0517P)²+8.4881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                12250
_reflns_number_total             19613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060752fsi20060504_033957.cif
_cod_data_source_block           tekehm
_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 (195 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 (130 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/c
_cod_database_code               4350385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.268685(12) 0.44995(2) 0.314544(13) 0.02535(8) Uani 1 1 d .
Zn2 Zn 0.231775(13) 0.27526(2) 0.193292(13) 0.02562(8) Uani 1 1 d .
N1 N 0.34147(9) 0.43870(15) 0.37347(9) 0.0265(5) Uani 1 1 d .
N2 N 0.27589(9) 0.58958(15) 0.29981(10) 0.0281(5) Uani 1 1 d .
N3 N 0.21822(9) 0.46463(15) 0.37670(9) 0.0273(5) Uani 1 1 d .
N4 N 0.34138(9) 0.50423(16) 0.41743(9) 0.0286(5) Uani 1 1 d .
N5 N 0.29146(9) 0.63246(15) 0.35397(10) 0.0293(5) Uani 1 1 d .
N6 N 0.24000(9) 0.53332(15) 0.41638(10) 0.0290(5) Uani 1 1 d .
N7 N 0.15975(9) 0.27695(15) 0.13091(9) 0.0269(5) Uani 1 1 d .
N8 N 0.28252(9) 0.25483(15) 0.13252(9) 0.0266(5) Uani 1 1 d .
N9 N 0.22611(9) 0.13980(15) 0.21525(10) 0.0283(5) Uani 1 1 d .
N10 N 0.16179(9) 0.20700(16) 0.09043(10) 0.0300(5) Uani 1 1 d .
N11 N 0.26362(9) 0.17944(15) 0.09750(9) 0.0284(5) Uani 1 1 d .
N12 N 0.21124(9) 0.08896(15) 0.16349(10) 0.0302(5) Uani 1 1 d .
O1 O 0.24104(10) 0.38105(14) 0.24405(9) 0.0461(6) Uani 1 1 d .
O2 O 0.05055(14) 0.6602(2) 0.00234(13) 0.0800(9) Uani 1 1 d .
O3 O 0.44039(16) 0.0899(3) 0.02249(16) 0.1143(14) Uani 1 1 d .
B1 B 0.29567(13) 0.5791(2) 0.41298(14) 0.0294(7) Uani 1 1 d .
B2 B 0.20796(14) 0.1339(2) 0.10165(14) 0.0314(7) Uani 1 1 d .
B3 B 0.5000 0.8238(3) 0.2500 0.0265(9) Uani 1 2 d S
B3B B 0.0000 -0.1097(3) 0.2500 0.0259(8) Uani 1 2 d S
HAB2 H 0.1987(10) 0.0820(18) 0.0706(11) 0.021(7) Uiso 1 1 d .
HAB1 H 0.3073(10) 0.6258(18) 0.4486(11) 0.022(7) Uiso 1 1 d .
C1 C 0.38637(12) 0.4938(2) 0.46041(12) 0.0343(6) Uani 1 1 d .
C2 C 0.41655(12) 0.4212(2) 0.44464(12) 0.0348(6) Uani 1 1 d .
H2A H 0.4501 0.3983 0.4662 0.042 Uiso 1 1 calc R
C3 C 0.38786(11) 0.38814(18) 0.39039(11) 0.0265(5) Uani 1 1 d .
C4 C 0.39867(14) 0.5539(2) 0.51462(14) 0.0506(9) Uani 1 1 d .
H4A H 0.3695 0.5995 0.5133 0.076 Uiso 1 1 calc R
H4B H 0.4338 0.5851 0.5156 0.076 Uiso 1 1 calc R
H4C H 0.4007 0.5161 0.5501 0.076 Uiso 1 1 calc R
C5 C 0.40532(11) 0.30993(18) 0.35669(12) 0.0286(6) Uani 1 1 d .
C6 C 0.44517(13) 0.2488(2) 0.38621(14) 0.0398(7) Uani 1 1 d .
H6A H 0.4597 0.2583 0.4268 0.048 Uiso 1 1 calc R
C7 C 0.46359(14) 0.1748(2) 0.35695(15) 0.0462(8) Uani 1 1 d .
H7A H 0.4909 0.1353 0.3775 0.055 Uiso 1 1 calc R
C8 C 0.44211(13) 0.1588(2) 0.29800(14) 0.0419(7) Uani 1 1 d .
H8A H 0.4537 0.1073 0.2783 0.050 Uiso 1 1 calc R
C9 C 0.40330(14) 0.2191(2) 0.26804(13) 0.0410(7) Uani 1 1 d .
H9A H 0.3886 0.2086 0.2276 0.049 Uiso 1 1 calc R
C10 C 0.38551(12) 0.29489(19) 0.29654(12) 0.0345(6) Uani 1 1 d .
H10A H 0.3599 0.3363 0.2750 0.041 Uiso 1 1 calc R
C11 C 0.30218(12) 0.7228(2) 0.34555(14) 0.0373(7) Uani 1 1 d .
C12 C 0.29357(12) 0.7386(2) 0.28534(14) 0.0375(7) Uani 1 1 d .
H12A H 0.2979 0.7951 0.2663 0.045 Uiso 1 1 calc R
C13 C 0.27720(11) 0.65511(19) 0.25795(12) 0.0299(6) Uani 1 1 d .
C14 C 0.31951(19) 0.7890(2) 0.39588(17) 0.0644(11) Uani 1 1 d .
H14A H 0.3218 0.7566 0.4335 0.097 Uiso 1 1 calc R
H14B H 0.2925 0.8384 0.3935 0.097 Uiso 1 1 calc R
H14C H 0.3554 0.8148 0.3933 0.097 Uiso 1 1 calc R
C15 C 0.26297(12) 0.6400(2) 0.19291(13) 0.0339(6) Uani 1 1 d .
C16 C 0.21878(13) 0.5868(2) 0.16629(14) 0.0419(7) Uani 1 1 d .
H16A H 0.1963 0.5574 0.1899 0.050 Uiso 1 1 calc R
C17 C 0.20720(16) 0.5764(3) 0.10481(16) 0.0578(10) Uani 1 1 d .
H17A H 0.1771 0.5399 0.0868 0.069 Uiso 1 1 calc R
C18 C 0.24018(17) 0.6200(3) 0.06995(16) 0.0647(11) Uani 1 1 d .
H18A H 0.2327 0.6122 0.0284 0.078 Uiso 1 1 calc R
C19 C 0.28356(17) 0.6744(3) 0.09580(16) 0.0622(11) Uani 1 1 d .
H19A H 0.3058 0.7039 0.0720 0.075 Uiso 1 1 calc R
C20 C 0.29451(13) 0.6859(2) 0.15701(14) 0.0469(8) Uani 1 1 d .
H20A H 0.3235 0.7250 0.1746 0.056 Uiso 1 1 calc R
C21 C 0.20401(12) 0.5531(2) 0.45298(12) 0.0332(6) Uani 1 1 d .
C22 C 0.15886(12) 0.4969(2) 0.43757(12) 0.0343(6) Uani 1 1 d .
H22A H 0.1273 0.4953 0.4555 0.041 Uiso 1 1 calc R
C23 C 0.16879(11) 0.44245(18) 0.39003(11) 0.0273(5) Uani 1 1 d .
C24 C 0.21622(15) 0.6241(3) 0.50114(15) 0.0524(9) Uani 1 1 d .
H24A H 0.2521 0.6517 0.5006 0.079 Uiso 1 1 calc R
H24B H 0.2165 0.5950 0.5395 0.079 Uiso 1 1 calc R
H24C H 0.1879 0.6717 0.4946 0.079 Uiso 1 1 calc R
C25 C 0.13195(11) 0.36964(19) 0.35949(12) 0.0292(6) Uani 1 1 d .
C26 C 0.07542(12) 0.3752(2) 0.35946(14) 0.0411(7) Uani 1 1 d .
H26A H 0.0610 0.4268 0.3765 0.049 Uiso 1 1 calc R
C27 C 0.04014(13) 0.3048(3) 0.33433(16) 0.0507(9) Uani 1 1 d .
H27A H 0.0021 0.3089 0.3348 0.061 Uiso 1 1 calc R
C28 C 0.06042(13) 0.2296(2) 0.30887(15) 0.0449(8) Uani 1 1 d .
H28A H 0.0364 0.1819 0.2924 0.054 Uiso 1 1 calc R
C29 C 0.11639(12) 0.2242(2) 0.30747(13) 0.0381(7) Uani 1 1 d .
H29A H 0.1303 0.1735 0.2890 0.046 Uiso 1 1 calc R
C30 C 0.15204(11) 0.2932(2) 0.33312(12) 0.0323(6) Uani 1 1 d .
H30A H 0.1901 0.2884 0.3327 0.039 Uiso 1 1 calc R
C31 C 0.12018(12) 0.2168(2) 0.04327(13) 0.0363(7) Uani 1 1 d .
C32 C 0.09003(12) 0.2932(2) 0.05319(13) 0.0357(6) Uani 1 1 d .
H32A H 0.0585 0.3166 0.0279 0.043 Uiso 1 1 calc R
C33 C 0.11530(11) 0.32955(19) 0.10839(12) 0.0294(6) Uani 1 1 d .
C34 C 0.11159(15) 0.1521(3) -0.00840(14) 0.0536(9) Uani 1 1 d .
H34A H 0.1400 0.1048 -0.0022 0.080 Uiso 1 1 calc R
H34B H 0.1137 0.1861 -0.0446 0.080 Uiso 1 1 calc R
H34C H 0.0755 0.1233 -0.0121 0.080 Uiso 1 1 calc R
C35 C 0.09735(11) 0.41052(19) 0.13850(12) 0.0306(6) Uani 1 1 d .
C36 C 0.06750(14) 0.4803(2) 0.10479(14) 0.0452(8) Uani 1 1 d .
H36A H 0.0606 0.4762 0.0630 0.054 Uiso 1 1 calc R
C37 C 0.04795(15) 0.5555(2) 0.13214(16) 0.0531(9) Uani 1 1 d .
H37A H 0.0271 0.6012 0.1087 0.064 Uiso 1 1 calc R
C38 C 0.05863(15) 0.5642(2) 0.19309(15) 0.0491(8) Uani 1 1 d .
H38A H 0.0460 0.6162 0.2114 0.059 Uiso 1 1 calc R
C39 C 0.08802(14) 0.4957(2) 0.22703(14) 0.0444(8) Uani 1 1 d .
H39A H 0.0955 0.5012 0.2688 0.053 Uiso 1 1 calc R
C40 C 0.10662(13) 0.4189(2) 0.20026(13) 0.0372(7) Uani 1 1 d .
H40A H 0.1257 0.3719 0.2241 0.045 Uiso 1 1 calc R
C41 C 0.30071(12) 0.15665(18) 0.06313(12) 0.0304(6) Uani 1 1 d .
C42 C 0.34413(11) 0.21786(18) 0.07518(12) 0.0301(6) Uani 1 1 d .
H42A H 0.3759 0.2189 0.0577 0.036 Uiso 1 1 calc R
C43 C 0.33166(11) 0.27816(18) 0.11863(11) 0.0259(5) Uani 1 1 d .
C44 C 0.29301(14) 0.0759(2) 0.02184(14) 0.0424(7) Uani 1 1 d .
H44A H 0.2579 0.0463 0.0234 0.064 Uiso 1 1 calc R
H44B H 0.3229 0.0321 0.0337 0.064 Uiso 1 1 calc R
H44C H 0.2932 0.0969 -0.0185 0.064 Uiso 1 1 calc R
C45 C 0.36657(11) 0.35493(18) 0.14637(11) 0.0269(5) Uani 1 1 d .
C46 C 0.34536(12) 0.4349(2) 0.16684(13) 0.0358(6) Uani 1 1 d .
H46A H 0.3069 0.4419 0.1634 0.043 Uiso 1 1 calc R
C47 C 0.38035(13) 0.5045(2) 0.19233(15) 0.0456(8) Uani 1 1 d .
H47A H 0.3655 0.5578 0.2070 0.055 Uiso 1 1 calc R
C48 C 0.43668(13) 0.4965(2) 0.19639(15) 0.0449(8) Uani 1 1 d .
H48A H 0.4602 0.5448 0.2129 0.054 Uiso 1 1 calc R
C49 C 0.45855(12) 0.4178(2) 0.17623(14) 0.0401(7) Uani 1 1 d .
H49A H 0.4970 0.4119 0.1792 0.048 Uiso 1 1 calc R
C50 C 0.42384(12) 0.3471(2) 0.15163(12) 0.0347(6) Uani 1 1 d .
H50A H 0.4390 0.2931 0.1383 0.042 Uiso 1 1 calc R
C51 C 0.20203(12) 0.0000(2) 0.17746(14) 0.0353(6) Uani 1 1 d .
C52 C 0.21010(12) -0.0068(2) 0.23840(14) 0.0360(6) Uani 1 1 d .
H52A H 0.2060 -0.0602 0.2607 0.043 Uiso 1 1 calc R
C53 C 0.22559(11) 0.08061(19) 0.26079(12) 0.0303(6) Uani 1 1 d .
C54 C 0.18602(16) -0.0733(2) 0.13154(16) 0.0545(9) Uani 1 1 d .
H54A H 0.1836 -0.0467 0.0921 0.082 Uiso 1 1 calc R
H54B H 0.1504 -0.0989 0.1354 0.082 Uiso 1 1 calc R
H54C H 0.2137 -0.1219 0.1372 0.082 Uiso 1 1 calc R
C55 C 0.23885(12) 0.1073(2) 0.32415(13) 0.0340(6) Uani 1 1 d .
C56 C 0.20962(13) 0.0663(2) 0.36433(14) 0.0418(7) Uani 1 1 d .
H56A H 0.1827 0.0213 0.3508 0.050 Uiso 1 1 calc R
C57 C 0.21990(15) 0.0912(3) 0.42379(14) 0.0502(9) Uani 1 1 d .
H57A H 0.1996 0.0637 0.4503 0.060 Uiso 1 1 calc R
C58 C 0.26006(16) 0.1566(3) 0.44430(15) 0.0563(9) Uani 1 1 d .
H58A H 0.2667 0.1743 0.4846 0.068 Uiso 1 1 calc R
C59 C 0.29015(15) 0.1956(3) 0.40548(15) 0.0527(9) Uani 1 1 d .
H59A H 0.3177 0.2394 0.4194 0.063 Uiso 1 1 calc R
C60 C 0.28005(13) 0.1705(2) 0.34582(14) 0.0411(7) Uani 1 1 d .
H60A H 0.3014 0.1966 0.3198 0.049 Uiso 1 1 calc R
C61 C 0.50407(11) 0.75490(18) 0.19385(12) 0.0291(6) Uani 1 1 d .
C62 C 0.46229(13) 0.7449(2) 0.14382(13) 0.0397(7) Uani 1 1 d .
H62A H 0.4305 0.7820 0.1408 0.048 Uiso 1 1 calc R
C63 C 0.46564(14) 0.6825(2) 0.09829(15) 0.0512(9) Uani 1 1 d .
H63A H 0.4365 0.6781 0.0654 0.061 Uiso 1 1 calc R
C64 C 0.51164(15) 0.6269(2) 0.10124(15) 0.0495(8) Uani 1 1 d .
H64A H 0.5142 0.5852 0.0703 0.059 Uiso 1 1 calc R
C65 C 0.55399(13) 0.6333(2) 0.15019(14) 0.0407(7) Uani 1 1 d .
H65A H 0.5855 0.5955 0.1529 0.049 Uiso 1 1 calc R
C66 C 0.54972(11) 0.69580(19) 0.19541(13) 0.0335(6) Uani 1 1 d .
H66A H 0.5787 0.6987 0.2285 0.040 Uiso 1 1 calc R
C67 C 0.44620(11) 0.89257(18) 0.23299(12) 0.0283(6) Uani 1 1 d .
C68 C 0.44361(13) 0.9529(2) 0.18444(13) 0.0367(7) Uani 1 1 d .
H68A H 0.4731 0.9531 0.1634 0.044 Uiso 1 1 calc R
C69 C 0.39926(14) 1.0124(2) 0.16606(14) 0.0443(8) Uani 1 1 d .
H69A H 0.3987 1.0504 0.1326 0.053 Uiso 1 1 calc R
C70 C 0.35613(13) 1.0154(2) 0.19720(16) 0.0479(8) Uani 1 1 d .
H70A H 0.3258 1.0549 0.1850 0.057 Uiso 1 1 calc R
C71 C 0.35813(13) 0.9597(2) 0.24637(16) 0.0461(8) Uani 1 1 d .
H71A H 0.3294 0.9623 0.2684 0.055 Uiso 1 1 calc R
C72 C 0.40244(12) 0.89927(19) 0.26386(14) 0.0357(6) Uani 1 1 d .
H72A H 0.4027 0.8619 0.2976 0.043 Uiso 1 1 calc R
C73 C -0.05318(11) -0.17837(18) 0.22916(12) 0.0275(5) Uani 1 1 d .
C74 C -0.10017(12) -0.1828(2) 0.25515(14) 0.0377(7) Uani 1 1 d .
H74A H -0.1026 -0.1434 0.2873 0.045 Uiso 1 1 calc R
C75 C -0.14379(13) -0.2434(2) 0.23523(18) 0.0512(9) Uani 1 1 d .
H75A H -0.1747 -0.2444 0.2542 0.061 Uiso 1 1 calc R
C76 C -0.14189(14) -0.3016(2) 0.18809(17) 0.0515(9) Uani 1 1 d .
H76A H -0.1718 -0.3412 0.1739 0.062 Uiso 1 1 calc R
C77 C -0.09560(14) -0.3014(2) 0.16182(15) 0.0457(8) Uani 1 1 d .
H77A H -0.0933 -0.3418 0.1301 0.055 Uiso 1 1 calc R
C78 C -0.05241(12) -0.2410(2) 0.18246(13) 0.0350(6) Uani 1 1 d .
H78A H -0.0211 -0.2422 0.1642 0.042 Uiso 1 1 calc R
C79 C -0.00755(11) -0.04051(18) 0.30499(12) 0.0269(5) Uani 1 1 d .
C80 C 0.03026(13) -0.0325(2) 0.35807(13) 0.0390(7) Uani 1 1 d .
H80A H 0.0612 -0.0719 0.3644 0.047 Uiso 1 1 calc R
C81 C 0.02448(16) 0.0312(2) 0.40226(15) 0.0526(9) Uani 1 1 d .
H81A H 0.0511 0.0339 0.4375 0.063 Uiso 1 1 calc R
C82 C -0.02023(16) 0.0903(2) 0.39448(15) 0.0510(9) Uani 1 1 d .
H82A H -0.0245 0.1332 0.4242 0.061 Uiso 1 1 calc R
C83 C -0.05846(13) 0.0856(2) 0.34269(15) 0.0440(8) Uani 1 1 d .
H83A H -0.0891 0.1257 0.3369 0.053 Uiso 1 1 calc R
C84 C -0.05237(12) 0.0219(2) 0.29872(14) 0.0350(6) Uani 1 1 d .
H84A H -0.0791 0.0205 0.2635 0.042 Uiso 1 1 calc R
C85 C 0.07189(16) 0.7338(3) 0.01656(16) 0.0557(9) Uani 1 1 d .
C86 C 0.12105(17) 0.7662(3) -0.0064(2) 0.0735(12) Uani 1 1 d .
H86A H 0.1320 0.7195 -0.0325 0.110 Uiso 1 1 calc R
H86B H 0.1512 0.7772 0.0267 0.110 Uiso 1 1 calc R
H86C H 0.1122 0.8232 -0.0286 0.110 Uiso 1 1 calc R
C87 C 0.04953(19) 0.7974(4) 0.0576(2) 0.0799(13) Uani 1 1 d .
H87A H 0.0176 0.7693 0.0698 0.120 Uiso 1 1 calc R
H87B H 0.0387 0.8553 0.0372 0.120 Uiso 1 1 calc R
H87C H 0.0778 0.8093 0.0924 0.120 Uiso 1 1 calc R
C88 C 0.4342(2) 0.0353(7) -0.0153(3) 0.127(3) Uani 1 1 d .
C89 C 0.4186(3) -0.0664(7) -0.0007(4) 0.183(4) Uani 1 1 d .
H89A H 0.4180 -0.0716 0.0416 0.275 Uiso 1 1 calc R
H89B H 0.4459 -0.1088 -0.0112 0.275 Uiso 1 1 calc R
H89C H 0.3824 -0.0815 -0.0234 0.275 Uiso 1 1 calc R
C90 C 0.4356(4) 0.0512(7) -0.0769(3) 0.271(8) Uani 1 1 d .
H90A H 0.4442 0.1156 -0.0827 0.406 Uiso 1 1 calc R
H90B H 0.3998 0.0363 -0.1008 0.406 Uiso 1 1 calc R
H90C H 0.4638 0.0123 -0.0890 0.406 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'
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 N1 130.43(9) . . y
O1 Zn1 N3 117.92(9) . . y
N1 Zn1 N3 96.91(8) . . y
O1 Zn1 N2 113.71(9) . . y
N1 Zn1 N2 95.43(9) . . y
N3 Zn1 N2 95.28(9) . . y
O1 Zn2 N9 128.99(9) . . y
O1 Zn2 N8 120.46(9) . . y
N9 Zn2 N8 96.06(9) . . y
O1 Zn2 N7 113.73(9) . . y
N9 Zn2 N7 95.33(9) . . y
N8 Zn2 N7 94.96(9) . . y
C3 N1 N4 106.1(2) . . y
C3 N1 Zn1 145.61(18) . . y
N4 N1 Zn1 107.86(15) . . y
C13 N2 N5 106.3(2) . . y
C13 N2 Zn1 144.82(18) . . y
N5 N2 Zn1 108.29(16) . . y
C23 N3 N6 106.3(2) . . y
C23 N3 Zn1 144.56(18) . . y
N6 N3 Zn1 108.38(15) . . y
C1 N4 N1 110.0(2) . . y
C1 N4 B1 127.9(2) . . y
N1 N4 B1 122.0(2) . . y
C11 N5 N2 109.7(2) . . y
C11 N5 B1 128.6(2) . . y
N2 N5 B1 121.6(2) . . y
C21 N6 N3 109.7(2) . . y
C21 N6 B1 129.0(2) . . y
N3 N6 B1 121.2(2) . . y
C33 N7 N10 106.5(2) . . y
C33 N7 Zn2 143.28(18) . . y
N10 N7 Zn2 108.84(16) . . y
C43 N8 N11 106.4(2) . . y
C43 N8 Zn2 143.75(18) . . y
N11 N8 Zn2 108.89(15) . . y
C53 N9 N12 106.4(2) . . y
C53 N9 Zn2 144.34(19) . . y
N12 N9 Zn2 108.73(16) . . y
C31 N10 N7 110.0(2) . . y
C31 N10 B2 129.3(2) . . y
N7 N10 B2 120.7(2) . . y
C41 N11 N8 109.8(2) . . y
C41 N11 B2 129.5(2) . . y
N8 N11 B2 120.8(2) . . y
C51 N12 N9 109.5(2) . . y
C51 N12 B2 129.2(2) . . y
N9 N12 B2 121.3(2) . . y
Zn2 O1 Zn1 156.24(13) . . y
N6 B1 N5 110.1(2) . . y
N6 B1 N4 109.7(2) . . y
N5 B1 N4 109.8(2) . . y
N11 B2 N10 109.4(2) . . y
N11 B2 N12 109.8(2) . . y
N10 B2 N12 110.8(2) . . y
C61 B3 C61 105.2(3) 2_655 . y
C61 B3 C67 112.99(13) 2_655 . y
C61 B3 C67 110.16(13) . . y
C61 B3 C67 110.16(13) 2_655 2_655 y
C61 B3 C67 112.99(13) . 2_655 y
C67 B3 C67 105.5(3) . 2_655 y
C73 B3B C73 105.5(3) . 2 y
C73 B3B C79 113.26(13) . . y
C73 B3B C79 110.04(13) 2 . y
C73 B3B C79 110.04(13) . 2 y
C73 B3B C79 113.26(13) 2 2 y
C79 B3B C79 104.9(3) . 2 y
N4 C1 C2 107.8(2) . . y
N4 C1 C4 123.5(3) . . y
C2 C1 C4 128.6(3) . . y
C1 C2 C3 106.6(2) . . y
N1 C3 C2 109.4(2) . . y
N1 C3 C5 125.3(2) . . y
C2 C3 C5 125.4(2) . . y
C10 C5 C6 117.8(3) . . y
C10 C5 C3 123.6(2) . . y
C6 C5 C3 118.6(2) . . y
C7 C6 C5 121.3(3) . . y
C8 C7 C6 120.3(3) . . y
C7 C8 C9 119.1(3) . . y
C8 C9 C10 121.1(3) . . y
C9 C10 C5 120.3(3) . . y
N5 C11 C12 107.7(3) . . y
N5 C11 C14 123.0(3) . . y
C12 C11 C14 129.3(3) . . y
C11 C12 C13 106.6(3) . . y
N2 C13 C12 109.6(2) . . y
N2 C13 C15 125.1(2) . . y
C12 C13 C15 125.3(3) . . y
C16 C15 C20 119.0(3) . . y
C16 C15 C13 123.2(3) . . y
C20 C15 C13 117.7(3) . . y
C15 C16 C17 120.4(3) . . y
C18 C17 C16 119.8(3) . . y
C19 C18 C17 120.3(3) . . y
C18 C19 C20 119.8(3) . . y
C19 C20 C15 120.7(3) . . y
N6 C21 C22 107.8(2) . . y
N6 C21 C24 122.3(3) . . y
C22 C21 C24 129.9(3) . . y
C21 C22 C23 106.6(2) . . y
N3 C23 C22 109.5(2) . . y
N3 C23 C25 124.4(2) . . y
C22 C23 C25 126.1(2) . . y
C30 C25 C26 118.6(3) . . y
C30 C25 C23 122.3(2) . . y
C26 C25 C23 119.0(3) . . y
C27 C26 C25 120.3(3) . . y
C28 C27 C26 120.6(3) . . y
C27 C28 C29 119.7(3) . . y
C28 C29 C30 120.3(3) . . y
C29 C30 C25 120.5(3) . . y
N10 C31 C32 107.9(2) . . y
N10 C31 C34 122.8(3) . . y
C32 C31 C34 129.3(3) . . y
C31 C32 C33 106.7(3) . . y
N7 C33 C32 108.9(2) . . y
N7 C33 C35 124.2(2) . . y
C32 C33 C35 126.8(3) . . y
C40 C35 C36 117.9(3) . . y
C40 C35 C33 122.5(3) . . y
C36 C35 C33 119.5(3) . . y
C37 C36 C35 120.8(3) . . y
C38 C37 C36 120.7(3) . . y
C37 C38 C39 119.2(3) . . y
C38 C39 C40 120.7(3) . . y
C39 C40 C35 120.7(3) . . y
N11 C41 C42 108.0(2) . . y
N11 C41 C44 122.6(3) . . y
C42 C41 C44 129.4(3) . . y
C41 C42 C43 106.3(2) . . y
N8 C43 C42 109.5(2) . . y
N8 C43 C45 124.4(2) . . y
C42 C43 C45 126.1(2) . . y
C46 C45 C50 118.4(3) . . y
C46 C45 C43 123.3(2) . . y
C50 C45 C43 118.3(2) . . y
C47 C46 C45 120.5(3) . . y
C48 C47 C46 120.5(3) . . y
C49 C48 C47 119.9(3) . . y
C48 C49 C50 119.9(3) . . y
C49 C50 C45 120.8(3) . . y
N12 C51 C52 107.9(3) . . y
N12 C51 C54 122.9(3) . . y
C52 C51 C54 129.2(3) . . y
C51 C52 C53 106.7(3) . . y
N9 C53 C52 109.5(3) . . y
N9 C53 C55 123.9(2) . . y
C52 C53 C55 126.5(3) . . y
C60 C55 C56 118.4(3) . . y
C60 C55 C53 122.6(3) . . y
C56 C55 C53 119.0(3) . . y
C57 C56 C55 120.7(3) . . y
C56 C57 C58 120.0(3) . . y
C59 C58 C57 119.8(3) . . y
C58 C59 C60 120.3(3) . . y
C55 C60 C59 120.7(3) . . y
C62 C61 C66 114.9(3) . . y
C62 C61 B3 124.1(2) . . y
C66 C61 B3 120.8(2) . . y
C63 C62 C61 122.9(3) . . y
C64 C63 C62 120.2(3) . . y
C63 C64 C65 119.3(3) . . y
C64 C65 C66 119.6(3) . . y
C65 C66 C61 123.0(3) . . y
C72 C67 C68 115.4(3) . . y
C72 C67 B3 125.8(2) . . y
C68 C67 B3 118.8(2) . . y
C69 C68 C67 122.9(3) . . y
C70 C69 C68 119.8(3) . . y
C71 C70 C69 119.1(3) . . y
C70 C71 C72 120.6(3) . . y
C67 C72 C71 122.2(3) . . y
C74 C73 C78 115.0(2) . . y
C74 C73 B3B 125.6(2) . . y
C78 C73 B3B 119.4(2) . . y
C73 C74 C75 122.5(3) . . y
C76 C75 C74 120.4(3) . . y
C75 C76 C77 119.2(3) . . y
C76 C77 C78 119.6(3) . . y
C77 C78 C73 123.3(3) . . y
C80 C79 C84 114.8(3) . . y
C80 C79 B3B 124.5(2) . . y
C84 C79 B3B 120.5(2) . . y
C79 C80 C81 123.1(3) . . y
C82 C81 C80 120.1(3) . . y
C83 C82 C81 119.0(3) . . y
C82 C83 C84 120.6(3) . . y
C83 C84 C79 122.4(3) . . y
O2 C85 C86 121.9(4) . . y
O2 C85 C87 121.6(4) . . y
C86 C85 C87 116.5(4) . . y
O3 C88 C90 126.7(10) . . y
O3 C88 C89 118.9(7) . . y
C90 C88 C89 114.2(8) . . 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 O1 1.9085(19) . y
Zn1 N1 2.038(2) . y
Zn1 N3 2.059(2) . y
Zn1 N2 2.060(2) . y
Zn2 O1 1.9075(19) . y
Zn2 N9 2.033(2) . y
Zn2 N8 2.049(2) . y
Zn2 N7 2.059(2) . y
N1 C3 1.350(3) . y
N1 N4 1.381(3) . y
N2 C13 1.350(3) . y
N2 N5 1.373(3) . y
N3 C23 1.344(3) . y
N3 N6 1.384(3) . y
N4 C1 1.345(3) . y
N4 B1 1.550(4) . y
N5 C11 1.354(4) . y
N5 B1 1.539(4) . y
N6 C21 1.354(3) . y
N6 B1 1.535(4) . y
N7 C33 1.353(3) . y
N7 N10 1.377(3) . y
N8 C43 1.347(3) . y
N8 N11 1.381(3) . y
N9 C53 1.348(3) . y
N9 N12 1.383(3) . y
N10 C31 1.349(3) . y
N10 B2 1.538(4) . y
N11 C41 1.348(3) . y
N11 B2 1.537(4) . y
N12 C51 1.355(4) . y
N12 B2 1.542(4) . y
O2 C85 1.204(5) . y
O3 C88 1.159(7) . y
B3 C61 1.641(4) 2_655 y
B3 C61 1.641(4) . y
B3 C67 1.643(4) . y
B3 C67 1.643(4) 2_655 y
B3B C73 1.641(4) . y
B3B C73 1.641(4) 2 y
B3B C79 1.642(4) . y
B3B C79 1.642(4) 2 y
C1 C2 1.371(4) . y
C1 C4 1.497(4) . y
C2 C3 1.393(4) . y
C3 C5 1.475(4) . y
C5 C10 1.387(4) . y
C5 C6 1.397(4) . y
C6 C7 1.381(4) . y
C7 C8 1.372(5) . y
C8 C9 1.378(4) . y
C9 C10 1.386(4) . y
C11 C12 1.371(4) . y
C11 C14 1.495(4) . y
C12 C13 1.385(4) . y
C13 C15 1.477(4) . y
C15 C16 1.378(4) . y
C15 C20 1.395(4) . y
C16 C17 1.388(5) . y
C17 C18 1.387(5) . y
C18 C19 1.368(5) . y
C19 C20 1.383(5) . y
C21 C22 1.368(4) . y
C21 C24 1.494(4) . y
C22 C23 1.398(4) . y
C23 C25 1.477(4) . y
C25 C30 1.391(4) . y
C25 C26 1.391(4) . y
C26 C27 1.391(4) . y
C27 C28 1.369(5) . y
C28 C29 1.384(4) . y
C29 C30 1.385(4) . y
C31 C32 1.372(4) . y
C31 C34 1.490(4) . y
C32 C33 1.401(4) . y
C33 C35 1.466(4) . y
C35 C40 1.391(4) . y
C35 C36 1.393(4) . y
C36 C37 1.384(5) . y
C37 C38 1.373(5) . y
C38 C39 1.377(4) . y
C39 C40 1.386(4) . y
C41 C42 1.375(4) . y
C41 C44 1.491(4) . y
C42 C43 1.396(4) . y
C43 C45 1.473(4) . y
C45 C46 1.385(4) . y
C45 C50 1.395(4) . y
C46 C47 1.381(4) . y
C47 C48 1.375(4) . y
C48 C49 1.374(4) . y
C49 C50 1.383(4) . y
C51 C52 1.372(4) . y
C51 C54 1.491(4) . y
C52 C53 1.390(4) . y
C53 C55 1.474(4) . y
C55 C60 1.386(4) . y
C55 C56 1.396(4) . y
C56 C57 1.382(5) . y
C57 C58 1.386(5) . y
C58 C59 1.374(5) . y
C59 C60 1.387(4) . y
C61 C62 1.396(4) . y
C61 C66 1.406(4) . y
C62 C63 1.390(4) . y
C63 C64 1.378(5) . y
C64 C65 1.383(4) . y
C65 C66 1.391(4) . y
C67 C72 1.393(4) . y
C67 C68 1.403(4) . y
C68 C69 1.392(4) . y
C69 C70 1.381(5) . y
C70 C71 1.375(5) . y
C71 C72 1.396(4) . y
C73 C74 1.393(4) . y
C73 C78 1.401(4) . y
C74 C75 1.395(4) . y
C75 C76 1.374(5) . y
C76 C77 1.380(5) . y
C77 C78 1.388(4) . y
C79 C80 1.390(4) . y
C79 C84 1.411(4) . y
C80 C81 1.392(4) . y
C81 C82 1.378(5) . y
C82 C83 1.370(5) . y
C83 C84 1.390(4) . y
C85 C86 1.479(5) . y
C85 C87 1.488(6) . y
C88 C90 1.431(9) . y
C88 C89 1.570(11) . 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.
;
