#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/99/4309961.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_4309961
loop_
_publ_author_name
'Mohamed M. Ibrahim'
'Jan Seebacher'
'Gunther Steinfeld'
'Heinrich Vahrenkamp'
_publ_section_title
;
Tris(thioimidazolyl)borate-Zinc-Thiolate Complexes for the Modeling of
Biological Thiolate Alkylations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8531
_journal_page_last               8538
_journal_paper_doi               10.1021/ic0508270
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C44 H73 B2 Cl N12 O4 S7 Zn2'
_chemical_formula_weight         1246.37
_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                92.114(5)
_cell_angle_beta                 101.344(5)
_cell_angle_gamma                91.189(5)
_cell_formula_units_Z            2
_cell_length_a                   10.865(3)
_cell_length_b                   17.411(5)
_cell_length_c                   17.756(5)
_cell_measurement_temperature    454(2)
_cell_volume                     3289.7(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      454(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.2705
_diffrn_reflns_av_sigmaI/netI    0.3232
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29983
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.496
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         15390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.2725
_refine_ls_R_factor_gt           0.1451
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3478
_refine_ls_wR_factor_ref         0.4519
_reflns_number_gt                5559
_reflns_number_total             15390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0508270si20050523_114753_09.cif
_cod_data_source_block           seebim
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (136
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (80 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'Y' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3289.7(15)
_cod_database_code               4309961
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.26013(13) -0.24755(8) -0.33453(8) 0.0338(4) Uani 1 1 d . . .
Zn2 Zn 1.21882(12) -0.03342(8) -0.26369(7) 0.0296(4) Uani 1 1 d . . .
S1 S 1.2601(3) -0.31699(19) -0.22480(19) 0.0413(8) Uani 1 1 d . . .
S2 S 1.1362(3) -0.32483(17) -0.43484(17) 0.0347(7) Uani 1 1 d . . .
S3 S 1.4722(3) -0.24294(18) -0.34566(18) 0.0381(7) Uani 1 1 d . . .
S4 S 1.0676(3) -0.02086(19) -0.18635(17) 0.0356(7) Uani 1 1 d . . .
S5 S 1.4126(3) -0.05961(17) -0.18588(18) 0.0333(7) Uani 1 1 d . . .
S6 S 1.2429(3) 0.08812(17) -0.31278(17) 0.0314(7) Uani 1 1 d . . .
S7 S 1.1732(3) -0.12788(17) -0.36134(18) 0.0332(7) Uani 1 1 d . . .
N1 N 1.4435(9) -0.4046(6) -0.2692(6) 0.040(3) Uani 1 1 d . . .
N2 N 1.4936(12) -0.3572(7) -0.1508(7) 0.053(3) Uani 1 1 d . . .
N3 N 1.2364(10) -0.4495(6) -0.3578(6) 0.041(3) Uani 1 1 d . . .
N4 N 1.0322(11) -0.4462(6) -0.3686(6) 0.043(3) Uani 1 1 d . . .
N5 N 1.4187(10) -0.3852(6) -0.4154(6) 0.041(3) Uani 1 1 d . . .
N6 N 1.4665(10) -0.2991(6) -0.4946(6) 0.037(2) Uani 1 1 d . . .
B1 B 1.3809(9) -0.4337(5) -0.3513(5) 0.048(4) Uani 1 1 d . . .
H1 H 1.4159 -0.4843 -0.3579 0.058 Uiso 1 1 calc R . .
C1 C 1.4052(9) -0.3600(5) -0.2147(5) 0.040(3) Uani 1 1 d R . .
C2 C 1.5581(9) -0.4323(5) -0.2364(5) 0.068(5) Uani 1 1 d R . .
H2A H 1.6041 -0.4667 -0.2602 0.082 Uiso 1 1 calc R . .
C3 C 1.5934(17) -0.4025(10) -0.1654(9) 0.072(5) Uani 1 1 d . . .
H3A H 1.6690 -0.4099 -0.1318 0.086 Uiso 1 1 calc R . .
C4 C 1.4912(18) -0.3150(10) -0.0758(8) 0.064(5) Uani 1 1 d . . .
C5 C 1.623(2) -0.3248(12) -0.0204(11) 0.107(8) Uani 1 1 d . . .
H5A H 1.6352 -0.3781 -0.0101 0.160 Uiso 1 1 calc R . .
H5B H 1.6259 -0.2958 0.0269 0.160 Uiso 1 1 calc R . .
H5C H 1.6891 -0.3062 -0.0447 0.160 Uiso 1 1 calc R . .
C6 C 1.390(2) -0.3479(11) -0.0390(10) 0.089(7) Uani 1 1 d . . .
H6A H 1.3100 -0.3425 -0.0721 0.134 Uiso 1 1 calc R . .
H6B H 1.3914 -0.3209 0.0093 0.134 Uiso 1 1 calc R . .
H6C H 1.4046 -0.4014 -0.0305 0.134 Uiso 1 1 calc R . .
C7 C 1.486(2) -0.2290(10) -0.0888(10) 0.082(6) Uani 1 1 d . . .
H7A H 1.4065 -0.2177 -0.1204 0.123 Uiso 1 1 calc R . .
H7B H 1.5525 -0.2138 -0.1139 0.123 Uiso 1 1 calc R . .
H7C H 1.4951 -0.2012 -0.0402 0.123 Uiso 1 1 calc R . .
C8 C 1.1325(12) -0.4095(7) -0.3864(6) 0.032(3) Uani 1 1 d . . .
C9 C 1.1968(15) -0.5124(8) -0.3236(9) 0.052(4) Uani 1 1 d . . .
H9A H 1.2474 -0.5514 -0.3017 0.062 Uiso 1 1 calc R . .
C10 C 1.0758(14) -0.5081(8) -0.3272(9) 0.050(4) Uani 1 1 d . . .
H10A H 1.0270 -0.5418 -0.3051 0.060 Uiso 1 1 calc R . .
C11 C 0.8963(15) -0.4230(7) -0.3864(9) 0.051(4) Uani 1 1 d . . .
C12 C 0.8854(17) -0.3469(9) -0.3439(11) 0.069(5) Uani 1 1 d . . .
H12A H 0.9115 -0.3527 -0.2896 0.103 Uiso 1 1 calc R . .
H12B H 0.7998 -0.3312 -0.3550 0.103 Uiso 1 1 calc R . .
H12C H 0.9381 -0.3086 -0.3604 0.103 Uiso 1 1 calc R . .
C13 C 0.8156(16) -0.4819(9) -0.3576(9) 0.062(4) Uani 1 1 d . . .
H13A H 0.8405 -0.4840 -0.3028 0.093 Uiso 1 1 calc R . .
H13B H 0.8255 -0.5314 -0.3811 0.093 Uiso 1 1 calc R . .
H13C H 0.7292 -0.4679 -0.3706 0.093 Uiso 1 1 calc R . .
C14 C 0.8552(14) -0.4197(8) -0.4737(9) 0.053(4) Uani 1 1 d . . .
H14A H 0.7687 -0.4059 -0.4862 0.080 Uiso 1 1 calc R . .
H14B H 0.8651 -0.4691 -0.4973 0.080 Uiso 1 1 calc R . .
H14C H 0.9061 -0.3819 -0.4924 0.080 Uiso 1 1 calc R . .
C15 C 1.4484(12) -0.3110(7) -0.4200(8) 0.041(3) Uani 1 1 d . . .
C16 C 1.4108(13) -0.4216(8) -0.4900(8) 0.045(3) Uani 1 1 d . . .
H16A H 1.3899 -0.4729 -0.5037 0.054 Uiso 1 1 calc R . .
C17 C 1.4392(13) -0.3677(8) -0.5359(8) 0.047(3) Uani 1 1 d . . .
H17A H 1.4403 -0.3754 -0.5878 0.057 Uiso 1 1 calc R . .
C18 C 1.5049(13) -0.2267(8) -0.5241(8) 0.045(3) Uani 1 1 d . . .
C19 C 1.4082(13) -0.1671(8) -0.5191(9) 0.050(4) Uani 1 1 d . . .
H19A H 1.4021 -0.1581 -0.4663 0.075 Uiso 1 1 calc R . .
H19B H 1.3283 -0.1852 -0.5482 0.075 Uiso 1 1 calc R . .
H19C H 1.4326 -0.1201 -0.5394 0.075 Uiso 1 1 calc R . .
C20 C 1.6381(13) -0.1998(9) -0.4809(8) 0.053(4) Uani 1 1 d . . .
H20A H 1.6368 -0.1894 -0.4276 0.079 Uiso 1 1 calc R . .
H20B H 1.6633 -0.1540 -0.5030 0.079 Uiso 1 1 calc R . .
H20C H 1.6965 -0.2395 -0.4855 0.079 Uiso 1 1 calc R . .
C21 C 1.5135(13) -0.2415(10) -0.6106(8) 0.053(4) Uani 1 1 d . . .
H21A H 1.4330 -0.2592 -0.6394 0.079 Uiso 1 1 calc R . .
H21B H 1.5747 -0.2797 -0.6143 0.079 Uiso 1 1 calc R . .
H21C H 1.5379 -0.1945 -0.6311 0.079 Uiso 1 1 calc R . .
B2 B 1.3108(4) 0.1067(2) -0.1155(2) 0.033(3) Uani 1 1 d . . .
H2 H 1.3366 0.1451 -0.0732 0.040 Uiso 1 1 calc R . .
N7 N 1.2659(4) 0.0362(2) -0.0771(2) 0.035(2) Uani 1 1 d R . .
N8 N 1.1812(4) -0.0698(2) -0.0449(2) 0.038(2) Uani 1 1 d R . .
N9 N 1.4275(4) 0.0952(2) -0.1490(2) 0.032(2) Uani 1 1 d R . .
N10 N 1.5694(4) 0.0576(2) -0.2122(2) 0.033(2) Uani 1 1 d R . .
N11 N 1.2027(4) 0.1451(2) -0.1719(2) 0.033(2) Uani 1 1 d R . .
N12 N 1.0754(4) 0.1912(2) -0.2705(2) 0.033(2) Uani 1 1 d R . .
C22 C 1.1748(11) -0.0187(7) -0.0997(6) 0.031(3) Uani 1 1 d . . .
C23 C 1.3332(11) 0.0167(8) -0.0045(6) 0.038(3) Uani 1 1 d . . .
H23A H 1.4018 0.0438 0.0248 0.046 Uiso 1 1 calc R . .
C24 C 1.2798(12) -0.0486(8) 0.0150(7) 0.041(3) Uani 1 1 d . . .
H24A H 1.3047 -0.0745 0.0601 0.049 Uiso 1 1 calc R . .
C25 C 1.0939(12) -0.1376(8) -0.0407(8) 0.041(3) Uani 1 1 d . . .
C26 C 0.9620(12) -0.1110(8) -0.0423(8) 0.047(3) Uani 1 1 d . . .
H26A H 0.9077 -0.1546 -0.0396 0.070 Uiso 1 1 calc R . .
H26B H 0.9326 -0.0853 -0.0891 0.070 Uiso 1 1 calc R . .
H26C H 0.9619 -0.0761 0.0009 0.070 Uiso 1 1 calc R . .
C27 C 1.1389(16) -0.1812(9) 0.0298(8) 0.058(4) Uani 1 1 d . . .
H27A H 1.2225 -0.1980 0.0300 0.087 Uiso 1 1 calc R . .
H27B H 1.0841 -0.2251 0.0302 0.087 Uiso 1 1 calc R . .
H27C H 1.1390 -0.1485 0.0746 0.087 Uiso 1 1 calc R . .
C28 C 1.0915(17) -0.1946(9) -0.1118(9) 0.065(5) Uani 1 1 d . . .
H28A H 1.1747 -0.2123 -0.1115 0.098 Uiso 1 1 calc R . .
H28B H 1.0621 -0.1685 -0.1584 0.098 Uiso 1 1 calc R . .
H28C H 1.0363 -0.2377 -0.1091 0.098 Uiso 1 1 calc R . .
C29 C 1.4731(11) 0.0339(7) -0.1826(6) 0.031(3) Uani 1 1 d . . .
C30 C 1.4996(12) 0.1584(8) -0.1580(7) 0.039(3) Uani 1 1 d . . .
H30A H 1.4893 0.2080 -0.1393 0.047 Uiso 1 1 calc R . .
C31 C 1.5881(11) 0.1375(7) -0.1982(6) 0.032(3) Uani 1 1 d . . .
H31A H 1.6482 0.1690 -0.2133 0.038 Uiso 1 1 calc R . .
C32 C 1.6441(11) 0.0117(8) -0.2613(8) 0.040(3) Uani 1 1 d . . .
C33 C 1.7475(13) 0.0633(9) -0.2815(9) 0.054(4) Uani 1 1 d . . .
H33A H 1.8037 0.0811 -0.2351 0.081 Uiso 1 1 calc R . .
H33B H 1.7105 0.1066 -0.3084 0.081 Uiso 1 1 calc R . .
H33C H 1.7932 0.0346 -0.3136 0.081 Uiso 1 1 calc R . .
C34 C 1.7044(14) -0.0565(8) -0.2164(9) 0.051(4) Uani 1 1 d . . .
H34A H 1.6399 -0.0885 -0.2027 0.077 Uiso 1 1 calc R . .
H34B H 1.7608 -0.0375 -0.1706 0.077 Uiso 1 1 calc R . .
H34C H 1.7500 -0.0860 -0.2479 0.077 Uiso 1 1 calc R . .
C35 C 1.5581(13) -0.0154(8) -0.3338(8) 0.049(3) Uani 1 1 d . . .
H35A H 1.4934 -0.0485 -0.3219 0.073 Uiso 1 1 calc R . .
H35B H 1.6047 -0.0431 -0.3660 0.073 Uiso 1 1 calc R . .
H35C H 1.5207 0.0281 -0.3602 0.073 Uiso 1 1 calc R . .
C36 C 1.1708(10) 0.1435(6) -0.2506(6) 0.027(2) Uani 1 1 d . . .
C37 C 1.1224(13) 0.1942(8) -0.1452(7) 0.046(3) Uani 1 1 d . . .
H37A H 1.1214 0.2060 -0.0938 0.055 Uiso 1 1 calc R . .
C38 C 1.0463(13) 0.2221(7) -0.2054(8) 0.043(3) Uani 1 1 d . . .
H38A H 0.9833 0.2570 -0.2031 0.052 Uiso 1 1 calc R . .
C39 C 1.0209(12) 0.2165(7) -0.3519(7) 0.036(3) Uani 1 1 d . . .
C40 C 0.9183(15) 0.2725(9) -0.3454(8) 0.055(4) Uani 1 1 d . . .
H40A H 0.8818 0.2894 -0.3955 0.083 Uiso 1 1 calc R . .
H40B H 0.9533 0.3160 -0.3129 0.083 Uiso 1 1 calc R . .
H40C H 0.8546 0.2476 -0.3236 0.083 Uiso 1 1 calc R . .
C41 C 0.9638(13) 0.1472(8) -0.4016(8) 0.045(3) Uani 1 1 d . . .
H41A H 1.0285 0.1118 -0.4068 0.068 Uiso 1 1 calc R . .
H41B H 0.9245 0.1634 -0.4515 0.068 Uiso 1 1 calc R . .
H41C H 0.9022 0.1223 -0.3781 0.068 Uiso 1 1 calc R . .
C42 C 1.1263(15) 0.2561(8) -0.3845(9) 0.054(4) Uani 1 1 d . . .
H42A H 1.1900 0.2197 -0.3891 0.082 Uiso 1 1 calc R . .
H42B H 1.1625 0.2983 -0.3506 0.082 Uiso 1 1 calc R . .
H42C H 1.0921 0.2748 -0.4343 0.082 Uiso 1 1 calc R . .
C43 C 1.0028(13) -0.1421(7) -0.3740(8) 0.042(3) Uani 1 1 d . . .
H43A H 0.9751 -0.1851 -0.4101 0.050 Uiso 1 1 calc R . .
H43B H 0.9811 -0.1541 -0.3252 0.050 Uiso 1 1 calc R . .
C44 C 0.9350(12) -0.0684(8) -0.4045(9) 0.048(3) Uani 1 1 d . . .
H44A H 0.8458 -0.0766 -0.4109 0.073 Uiso 1 1 calc R . .
H44B H 0.9557 -0.0570 -0.4531 0.073 Uiso 1 1 calc R . .
H44C H 0.9616 -0.0260 -0.3684 0.073 Uiso 1 1 calc R . .
Cl1 Cl 1.2600(7) 0.6309(3) 0.1944(3) 0.098(2) Uani 1 1 d . . .
O11 O 1.1214(18) 0.6003(13) 0.1999(13) 0.157(8) Uani 1 1 d . . .
O12 O 1.290(3) 0.5911(17) 0.1362(11) 0.232(16) Uani 1 1 d . . .
O13 O 1.2377(14) 0.7071(7) 0.1887(10) 0.106(5) Uani 1 1 d . . .
O14 O 1.3359(15) 0.6126(8) 0.2660(8) 0.098(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
S1 Zn1 S7 127.10(13) . . y
S1 Zn1 S3 103.96(13) . . y
S7 Zn1 S3 109.37(12) . . y
S1 Zn1 S2 104.10(13) . . y
S7 Zn1 S2 100.39(12) . . y
S3 Zn1 S2 111.54(12) . . y
S7 Zn2 S5 108.41(12) . . y
S7 Zn2 S6 111.36(12) . . y
S5 Zn2 S6 106.28(11) . . y
S7 Zn2 S4 115.09(12) . . y
S5 Zn2 S4 109.06(12) . . y
S6 Zn2 S4 106.28(12) . . y
C1 S1 Zn1 100.7(3) . . y
C8 S2 Zn1 98.7(4) . . y
C15 S3 Zn1 93.0(4) . . y
C22 S4 Zn2 95.2(4) . . y
C29 S5 Zn2 95.2(4) . . y
C36 S6 Zn2 99.2(4) . . y
C43 S7 Zn2 103.2(4) . . y
C43 S7 Zn1 106.5(4) . . y
Zn2 S7 Zn1 116.45(14) . . y
C1 N1 C2 106.9(9) . . y
C1 N1 B1 133.7(9) . . y
C2 N1 B1 119.0(9) . . y
C1 N2 C3 107.4(11) . . y
C1 N2 C4 127.8(12) . . y
C3 N2 C4 124.7(12) . . y
C8 N3 C9 107.1(11) . . y
C8 N3 B1 133.6(9) . . y
C9 N3 B1 119.1(10) . . y
C8 N4 C10 107.3(11) . . y
C8 N4 C11 127.8(10) . . y
C10 N4 C11 124.9(11) . . y
C15 N5 C16 107.9(11) . . y
C15 N5 B1 133.7(10) . . y
C16 N5 B1 118.0(10) . . y
C17 N6 C15 107.2(10) . . y
C17 N6 C18 126.0(11) . . y
C15 N6 C18 126.7(11) . . y
N1 B1 N5 113.6(8) . . y
N1 B1 N3 111.1(7) . . y
N5 B1 N3 115.9(8) . . y
N2 C1 N1 109.3(9) . . y
N2 C1 S1 125.3(8) . . y
N1 C1 S1 125.3(7) . . y
C3 C2 N1 109.6(10) . . y
C2 C3 N2 106.6(12) . . y
C6 C4 N2 110.8(15) . . y
C6 C4 C7 115.8(16) . . y
N2 C4 C7 108.9(12) . . y
C6 C4 C5 108.9(15) . . y
N2 C4 C5 108.0(14) . . y
C7 C4 C5 104.1(15) . . y
N4 C8 N3 108.0(10) . . y
N4 C8 S2 128.2(9) . . y
N3 C8 S2 123.8(9) . . y
C10 C9 N3 108.3(13) . . y
C9 C10 N4 109.2(13) . . y
C13 C11 N4 109.8(12) . . y
C13 C11 C12 108.0(13) . . y
N4 C11 C12 108.5(13) . . y
C13 C11 C14 109.1(12) . . y
N4 C11 C14 108.2(11) . . y
C12 C11 C14 113.3(13) . . y
N5 C15 N6 108.2(11) . . y
N5 C15 S3 126.2(11) . . y
N6 C15 S3 125.5(10) . . y
C17 C16 N5 106.9(12) . . y
C16 C17 N6 109.6(12) . . y
N6 C18 C19 109.6(11) . . y
N6 C18 C20 110.8(11) . . y
C19 C18 C20 112.3(12) . . y
N6 C18 C21 108.3(11) . . y
C19 C18 C21 109.0(12) . . y
C20 C18 C21 106.7(11) . . y
N9 B2 N7 115.2 . . y
N9 B2 N11 113.1 . . y
N7 B2 N11 113.3 . . y
C22 N7 C23 107.1(8) . . y
C22 N7 B2 134.0(5) . . y
C23 N7 B2 118.8(6) . . y
C22 N8 C24 109.0(8) . . y
C22 N8 C25 128.8(8) . . y
C24 N8 C25 122.0(8) . . y
C29 N9 C30 107.6(8) . . y
C29 N9 B2 133.3(5) . . y
C30 N9 B2 118.6(6) . . y
C29 N10 C31 109.3(8) . . y
C29 N10 C32 128.3(8) . . y
C31 N10 C32 122.1(7) . . y
C36 N11 C37 106.8(7) . . y
C36 N11 B2 132.0(5) . . y
C37 N11 B2 121.1(6) . . y
C36 N12 C38 108.2(8) . . y
C36 N12 C39 126.5(7) . . y
C38 N12 C39 124.7(8) . . y
N8 C22 N7 109.1(8) . . y
N8 C22 S4 126.2(8) . . y
N7 C22 S4 124.7(8) . . y
C24 C23 N7 107.7(10) . . y
C23 C24 N8 107.2(10) . . y
C27 C25 C26 110.3(11) . . y
C27 C25 N8 110.9(11) . . y
C26 C25 N8 110.4(10) . . y
C27 C25 C28 107.2(12) . . y
C26 C25 C28 108.5(12) . . y
N8 C25 C28 109.5(9) . . y
N10 C29 N9 108.7(9) . . y
N10 C29 S5 126.6(9) . . y
N9 C29 S5 124.7(8) . . y
C31 C30 N9 109.4(11) . . y
C30 C31 N10 105.0(10) . . y
C35 C32 N10 108.6(9) . . y
C35 C32 C33 108.7(12) . . y
N10 C32 C33 109.5(10) . . y
C35 C32 C34 111.1(12) . . y
N10 C32 C34 109.7(10) . . y
C33 C32 C34 109.2(11) . . y
N12 C36 N11 108.0(8) . . y
N12 C36 S6 126.8(8) . . y
N11 C36 S6 125.2(7) . . y
C38 C37 N11 108.2(11) . . y
C37 C38 N12 108.8(10) . . y
C40 C39 C41 109.0(11) . . y
C40 C39 N12 107.3(9) . . y
C41 C39 N12 109.4(9) . . y
C40 C39 C42 110.4(11) . . y
C41 C39 C42 111.8(11) . . y
N12 C39 C42 108.8(10) . . y
C44 C43 S7 110.3(9) . . y
O12 Cl1 O13 120.1(14) . . y
O12 Cl1 O14 112.1(11) . . y
O13 Cl1 O14 113.3(10) . . y
O12 Cl1 O11 105.6(19) . . y
O13 Cl1 O11 99.0(11) . . y
O14 Cl1 O11 104.2(11) . . 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 S1 2.331(4) . y
Zn1 S7 2.332(3) . y
Zn1 S3 2.351(4) . y
Zn1 S2 2.367(3) . y
Zn2 S7 2.318(3) . y
Zn2 S5 2.343(3) . y
Zn2 S6 2.347(3) . y
Zn2 S4 2.348(3) . y
S1 C1 1.739(9) . y
S2 C8 1.738(12) . y
S3 C15 1.718(13) . y
S4 C22 1.736(11) . y
S5 C29 1.738(12) . y
S6 C36 1.749(11) . y
S7 C43 1.831(14) . y
N1 C1 1.353(13) . y
N1 C2 1.372(13) . y
N1 B1 1.544(14) . y
N2 C1 1.332(15) . y
N2 C3 1.41(2) . y
N2 C4 1.502(19) . y
N3 C8 1.361(15) . y
N3 C9 1.374(16) . y
N3 B1 1.569(14) . y
N4 C8 1.348(15) . y
N4 C10 1.366(17) . y
N4 C11 1.51(2) . y
N5 C15 1.334(16) . y
N5 C16 1.432(16) . y
N5 B1 1.555(13) . y
N6 C17 1.374(17) . y
N6 C15 1.398(16) . y
N6 C18 1.468(16) . y
C2 C3 1.325(18) . y
C4 C6 1.50(3) . y
C4 C7 1.52(2) . y
C4 C5 1.59(3) . y
C9 C10 1.31(2) . y
C11 C13 1.503(18) . y
C11 C12 1.52(2) . y
C11 C14 1.53(2) . y
C16 C17 1.335(19) . y
C18 C19 1.504(19) . y
C18 C20 1.552(18) . y
C18 C21 1.569(19) . y
B2 N9 1.5165 . y
B2 N7 1.5423 . y
B2 N11 1.5652 . y
N7 C22 1.352(12) . y
N7 C23 1.410(11) . y
N8 C22 1.337(12) . y
N8 C24 1.386(14) . y
N8 C25 1.513(13) . y
N9 C29 1.353(13) . y
N9 C30 1.370(13) . y
N10 C29 1.326(12) . y
N10 C31 1.407(12) . y
N10 C32 1.521(13) . y
N11 C36 1.370(11) . y
N11 C37 1.372(14) . y
N12 C36 1.342(11) . y
N12 C38 1.353(13) . y
N12 C39 1.535(12) . y
C23 C24 1.352(18) . y
C25 C27 1.492(18) . y
C25 C26 1.511(17) . y
C25 C28 1.57(2) . y
C30 C31 1.354(17) . y
C32 C35 1.488(19) . y
C32 C33 1.529(18) . y
C32 C34 1.539(19) . y
C37 C38 1.330(18) . y
C39 C40 1.515(18) . y
C39 C41 1.516(19) . y
C39 C42 1.543(18) . y
C43 C44 1.554(18) . y
Cl1 O12 1.320(18) . y
Cl1 O13 1.358(13) . y
Cl1 O14 1.423(14) . y
Cl1 O11 1.609(19) . 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.
;
