#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/05/4320580.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_4320580
loop_
_publ_author_name
'Udo Brand'
'Michael Rombach'
'Jan Seebacher'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Functional Modeling of Cobalamine-Independent Methionine Synthase with
 Pyrazolylborate-Zinc-Thiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6151
_journal_page_last               6157
_journal_paper_doi               10.1021/ic0105112
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C36 H33 B N6 S Zn'
_chemical_formula_weight         657.92
_chemical_name_systematic
;
 Hydro-tris(3-Phenyl-5-Methyl-Pyrazol-1-yl-borat)Zink-Thiophenolat
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.426(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.461(3)
_cell_length_b                   11.1864(14)
_cell_length_c                   29.978(4)
_cell_measurement_temperature    453(2)
_cell_volume                     6485.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      453(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.1896
_diffrn_reflns_av_sigmaI/netI    0.2194
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58279
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_refine_diff_density_max         1.391
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         15750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.2508
_refine_ls_R_factor_gt           0.0945
_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)+(0.1891P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.3545
_reflns_number_gt                5290
_reflns_number_total             15750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105112_2.cif
_cod_data_source_block           seebfmb
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_geom_bond_publ_flag' value 'Y' changed to
'y' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (106
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (162 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6485.3(14)
_cod_database_code               4320580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.17414(5) 0.25190(9) -0.01185(3) 0.0383(3) Uani 1 1 d . . .
N1 N 0.0968(3) 0.3196(6) 0.0221(2) 0.0391(16) Uani 1 1 d . . .
N2 N 0.1346(3) 0.3276(6) -0.0717(2) 0.0393(17) Uani 1 1 d . . .
N3 N 0.1204(3) 0.0984(6) -0.0283(2) 0.0381(16) Uani 1 1 d . . .
N4 N 0.0324(3) 0.3110(6) -0.0024(2) 0.0390(16) Uani 1 1 d . . .
N5 N 0.0644(3) 0.3115(6) -0.0819(2) 0.0388(16) Uani 1 1 d . . .
N6 N 0.0515(4) 0.1176(6) -0.0421(2) 0.0408(17) Uani 1 1 d . . .
S1 S 0.28041(11) 0.2709(2) 0.02401(8) 0.0483(6) Uani 1 1 d . . .
B1 B 0.0228(5) 0.2479(9) -0.0478(3) 0.042(2) Uani 1 1 d . . .
H1 H -0.0263 0.2460 -0.0593 0.050 Uiso 1 1 calc R . .
C1 C -0.0161(4) 0.3573(7) 0.0227(3) 0.041(2) Uani 1 1 d . . .
C2 C 0.0174(4) 0.3930(7) 0.0627(3) 0.043(2) Uani 1 1 d . . .
H2A H -0.0026 0.4274 0.0864 0.052 Uiso 1 1 calc R . .
C3 C 0.0872(4) 0.3681(8) 0.0615(3) 0.040(2) Uani 1 1 d . . .
C4 C -0.0904(4) 0.3696(8) 0.0045(3) 0.051(2) Uani 1 1 d . . .
H4A H -0.0975 0.3350 -0.0249 0.077 Uiso 1 1 calc R . .
H4B H -0.1026 0.4528 0.0029 0.077 Uiso 1 1 calc R . .
H4C H -0.1187 0.3291 0.0240 0.077 Uiso 1 1 calc R . .
C5 C 0.1458(5) 0.3958(8) 0.0960(3) 0.046(2) Uani 1 1 d . . .
C6 C 0.1423(5) 0.3629(9) 0.1407(3) 0.058(3) Uani 1 1 d . . .
H6A H 0.1039 0.3216 0.1485 0.070 Uiso 1 1 calc R . .
C7 C 0.1957(6) 0.3916(11) 0.1734(4) 0.074(4) Uani 1 1 d . . .
H7A H 0.1940 0.3669 0.2029 0.088 Uiso 1 1 calc R . .
C8 C 0.2512(6) 0.4569(11) 0.1623(4) 0.067(3) Uani 1 1 d . . .
H8A H 0.2861 0.4798 0.1845 0.081 Uiso 1 1 calc R . .
C9 C 0.2550(5) 0.4881(9) 0.1182(4) 0.062(3) Uani 1 1 d . . .
H9A H 0.2934 0.5298 0.1107 0.074 Uiso 1 1 calc R . .
C10 C 0.2024(4) 0.4583(9) 0.0847(3) 0.051(2) Uani 1 1 d . . .
H10A H 0.2054 0.4803 0.0550 0.061 Uiso 1 1 calc R . .
C11 C 0.0444(4) 0.3420(7) -0.1252(3) 0.040(2) Uani 1 1 d . . .
C12 C 0.1023(5) 0.3779(8) -0.1439(3) 0.045(2) Uani 1 1 d . . .
H12A H 0.1044 0.4032 -0.1733 0.054 Uiso 1 1 calc R . .
C13 C 0.1571(4) 0.3686(7) -0.1100(3) 0.039(2) Uani 1 1 d . . .
C14 C -0.0277(5) 0.3304(9) -0.1457(3) 0.059(3) Uani 1 1 d . . .
H14A H -0.0558 0.3018 -0.1236 0.089 Uiso 1 1 calc R . .
H14B H -0.0298 0.2749 -0.1702 0.089 Uiso 1 1 calc R . .
H14C H -0.0443 0.4070 -0.1565 0.089 Uiso 1 1 calc R . .
C15 C 0.2302(5) 0.3928(8) -0.1134(3) 0.046(2) Uani 1 1 d . . .
C16 C 0.2581(5) 0.3604(9) -0.1524(3) 0.055(3) Uani 1 1 d . . .
H16A H 0.2300 0.3237 -0.1755 0.066 Uiso 1 1 calc R . .
C17 C 0.3274(5) 0.3816(10) -0.1574(4) 0.064(3) Uani 1 1 d . . .
H17A H 0.3452 0.3633 -0.1841 0.077 Uiso 1 1 calc R . .
C18 C 0.3690(5) 0.4308(10) -0.1216(4) 0.066(3) Uani 1 1 d . . .
H18A H 0.4159 0.4416 -0.1238 0.080 Uiso 1 1 calc R . .
C19 C 0.3428(5) 0.4635(9) -0.0835(4) 0.060(3) Uani 1 1 d . . .
H19A H 0.3716 0.4984 -0.0602 0.072 Uiso 1 1 calc R . .
C20 C 0.2742(5) 0.4458(8) -0.0788(3) 0.048(2) Uani 1 1 d . . .
H20A H 0.2569 0.4691 -0.0525 0.058 Uiso 1 1 calc R . .
C21 C 0.0213(5) 0.0128(8) -0.0559(3) 0.043(2) Uani 1 1 d . . .
C22 C 0.0707(5) -0.0743(8) -0.0508(3) 0.044(2) Uani 1 1 d . . .
H22A H 0.0648 -0.1548 -0.0581 0.053 Uiso 1 1 calc R . .
C23 C 0.1315(5) -0.0190(7) -0.0328(3) 0.038(2) Uani 1 1 d . . .
C24 C -0.0531(5) 0.0027(8) -0.0738(3) 0.051(2) Uani 1 1 d . . .
H24A H -0.0747 0.0797 -0.0731 0.077 Uiso 1 1 calc R . .
H24B H -0.0757 -0.0524 -0.0557 0.077 Uiso 1 1 calc R . .
H24C H -0.0567 -0.0259 -0.1042 0.077 Uiso 1 1 calc R . .
C25 C 0.1995(5) -0.0765(7) -0.0210(3) 0.043(2) Uani 1 1 d . . .
C26 C 0.2448(5) -0.0418(9) 0.0160(3) 0.051(2) Uani 1 1 d . . .
H26A H 0.2326 0.0209 0.0339 0.062 Uiso 1 1 calc R . .
C27 C 0.3078(6) -0.0992(10) 0.0265(4) 0.066(3) Uani 1 1 d . . .
H27A H 0.3379 -0.0748 0.0511 0.079 Uiso 1 1 calc R . .
C28 C 0.3252(6) -0.1931(10) -0.0001(4) 0.066(3) Uani 1 1 d . . .
H28A H 0.3674 -0.2318 0.0066 0.080 Uiso 1 1 calc R . .
C29 C 0.2807(6) -0.2294(9) -0.0363(4) 0.062(3) Uani 1 1 d . . .
H29A H 0.2925 -0.2935 -0.0536 0.075 Uiso 1 1 calc R . .
C30 C 0.2189(5) -0.1714(8) -0.0469(3) 0.052(2) Uani 1 1 d . . .
H30A H 0.1895 -0.1958 -0.0718 0.063 Uiso 1 1 calc R . .
C31 C 0.3397(4) 0.2005(8) -0.0076(3) 0.041(2) Uani 1 1 d . . .
C32 C 0.3233(5) 0.1569(8) -0.0513(3) 0.046(2) Uani 1 1 d . . .
H32A H 0.2782 0.1645 -0.0650 0.056 Uiso 1 1 calc R . .
C33 C 0.3721(5) 0.1031(8) -0.0747(3) 0.051(2) Uani 1 1 d . . .
H33A H 0.3599 0.0738 -0.1036 0.061 Uiso 1 1 calc R . .
C34 C 0.4396(5) 0.0932(9) -0.0546(3) 0.053(2) Uani 1 1 d . . .
H34A H 0.4730 0.0573 -0.0700 0.064 Uiso 1 1 calc R . .
C35 C 0.4573(5) 0.1361(9) -0.0120(3) 0.058(3) Uani 1 1 d . . .
H35A H 0.5028 0.1307 0.0010 0.070 Uiso 1 1 calc R . .
C36 C 0.4082(5) 0.1870(8) 0.0114(3) 0.047(2) Uani 1 1 d . . .
H36A H 0.4208 0.2132 0.0406 0.056 Uiso 1 1 calc R . .
Zn2 Zn 0.47277(5) 0.49542(9) 0.23696(3) 0.0388(3) Uani 1 1 d . . .
N101 N 0.5496(4) 0.3899(6) 0.2159(2) 0.0400(17) Uani 1 1 d . . .
N102 N 0.3980(4) 0.3691(7) 0.2206(2) 0.0439(18) Uani 1 1 d . . .
N103 N 0.4554(4) 0.5743(6) 0.1748(2) 0.0408(17) Uani 1 1 d . . .
N104 N 0.5315(3) 0.3408(6) 0.1732(2) 0.0388(16) Uani 1 1 d . . .
N105 N 0.4463(3) 0.4932(6) 0.1404(2) 0.0381(16) Uani 1 1 d . . .
N106 N 0.4063(3) 0.3100(6) 0.1808(2) 0.0397(17) Uani 1 1 d . . .
S101 S 0.47371(12) 0.5921(2) 0.30179(7) 0.0460(6) Uani 1 1 d . . .
B101 B 0.4579(5) 0.3587(9) 0.1492(3) 0.041(2) Uani 1 1 d . . .
H101 H 0.4525 0.3147 0.1208 0.050 Uiso 1 1 calc R . .
C101 C 0.5867(4) 0.2820(7) 0.1602(3) 0.041(2) Uani 1 1 d . . .
C102 C 0.6406(4) 0.2943(8) 0.1933(3) 0.045(2) Uani 1 1 d . . .
H10B H 0.6850 0.2639 0.1931 0.054 Uiso 1 1 calc R . .
C103 C 0.6159(4) 0.3610(7) 0.2274(3) 0.040(2) Uani 1 1 d . . .
C104 C 0.5851(5) 0.2200(9) 0.1159(3) 0.058(3) Uani 1 1 d . . .
H10C H 0.5398 0.2276 0.0997 0.086 Uiso 1 1 calc R . .
H10D H 0.5958 0.1368 0.1207 0.086 Uiso 1 1 calc R . .
H10E H 0.6186 0.2555 0.0988 0.086 Uiso 1 1 calc R . .
C105 C 0.6520(4) 0.4016(8) 0.2707(3) 0.044(2) Uani 1 1 d . . .
C106 C 0.7181(4) 0.4454(8) 0.2729(3) 0.048(2) Uani 1 1 d . . .
H10F H 0.7405 0.4464 0.2470 0.057 Uiso 1 1 calc R . .
C107 C 0.7520(5) 0.4874(9) 0.3122(4) 0.059(3) Uani 1 1 d . . .
H10G H 0.7971 0.5155 0.3131 0.070 Uiso 1 1 calc R . .
C108 C 0.7189(5) 0.4880(9) 0.3507(3) 0.059(3) Uani 1 1 d . . .
H10H H 0.7407 0.5202 0.3772 0.070 Uiso 1 1 calc R . .
C109 C 0.6533(5) 0.4406(10) 0.3497(3) 0.061(3) Uani 1 1 d . . .
H10I H 0.6318 0.4370 0.3758 0.073 Uiso 1 1 calc R . .
C110 C 0.6197(5) 0.3983(8) 0.3096(3) 0.050(2) Uani 1 1 d . . .
H11A H 0.5752 0.3676 0.3088 0.060 Uiso 1 1 calc R . .
C111 C 0.3688(4) 0.2081(8) 0.1781(3) 0.044(2) Uani 1 1 d . . .
C112 C 0.3354(4) 0.2013(8) 0.2159(3) 0.048(2) Uani 1 1 d . . .
H11B H 0.3060 0.1403 0.2231 0.058 Uiso 1 1 calc R . .
C113 C 0.3535(4) 0.3020(8) 0.2415(3) 0.043(2) Uani 1 1 d . . .
C114 C 0.3685(5) 0.1246(8) 0.1395(3) 0.055(3) Uani 1 1 d . . .
H11C H 0.3975 0.1559 0.1184 0.083 Uiso 1 1 calc R . .
H11D H 0.3222 0.1159 0.1252 0.083 Uiso 1 1 calc R . .
H11E H 0.3857 0.0481 0.1501 0.083 Uiso 1 1 calc R . .
C115 C 0.3291(4) 0.3411(8) 0.2836(3) 0.044(2) Uani 1 1 d . . .
C116 C 0.3089(5) 0.2561(9) 0.3139(3) 0.055(3) Uani 1 1 d . . .
H11F H 0.3118 0.1749 0.3077 0.066 Uiso 1 1 calc R . .
C117 C 0.2849(6) 0.2940(12) 0.3525(4) 0.069(3) Uani 1 1 d . . .
H11G H 0.2704 0.2376 0.3723 0.083 Uiso 1 1 calc R . .
C118 C 0.2814(5) 0.4117(11) 0.3629(3) 0.062(3) Uani 1 1 d . . .
H11H H 0.2665 0.4348 0.3900 0.074 Uiso 1 1 calc R . .
C119 C 0.3004(5) 0.4984(10) 0.3329(3) 0.055(3) Uani 1 1 d . . .
H11I H 0.2969 0.5794 0.3392 0.066 Uiso 1 1 calc R . .
C120 C 0.3242(4) 0.4605(9) 0.2938(3) 0.046(2) Uani 1 1 d . . .
H12B H 0.3374 0.5172 0.2737 0.055 Uiso 1 1 calc R . .
C121 C 0.4403(5) 0.5538(9) 0.1003(3) 0.048(2) Uani 1 1 d . . .
C122 C 0.4450(5) 0.6732(9) 0.1106(3) 0.051(2) Uani 1 1 d . . .
H12C H 0.4419 0.7359 0.0901 0.062 Uiso 1 1 calc R . .
C123 C 0.4553(4) 0.6841(8) 0.1566(3) 0.044(2) Uani 1 1 d . . .
C124 C 0.4320(6) 0.4924(9) 0.0554(3) 0.062(3) Uani 1 1 d . . .
H12D H 0.4314 0.4074 0.0598 0.094 Uiso 1 1 calc R . .
H12E H 0.4700 0.5133 0.0391 0.094 Uiso 1 1 calc R . .
H12F H 0.3894 0.5171 0.0387 0.094 Uiso 1 1 calc R . .
C125 C 0.4656(5) 0.7935(8) 0.1837(3) 0.047(2) Uani 1 1 d . . .
C126 C 0.4284(5) 0.8231(9) 0.2183(3) 0.056(3) Uani 1 1 d . . .
H12G H 0.3939 0.7716 0.2257 0.067 Uiso 1 1 calc R . .
C127 C 0.4405(6) 0.9266(10) 0.2423(4) 0.072(3) Uani 1 1 d . . .
H12H H 0.4140 0.9448 0.2654 0.087 Uiso 1 1 calc R . .
C128 C 0.4909(6) 1.0023(9) 0.2326(3) 0.064(3) Uani 1 1 d . . .
H12I H 0.4984 1.0727 0.2489 0.076 Uiso 1 1 calc R . .
C129 C 0.5323(5) 0.9764(9) 0.1980(4) 0.059(3) Uani 1 1 d . . .
H12J H 0.5673 1.0279 0.1914 0.071 Uiso 1 1 calc R . .
C130 C 0.5184(5) 0.8701(8) 0.1741(3) 0.050(2) Uani 1 1 d . . .
H13A H 0.5450 0.8502 0.1513 0.060 Uiso 1 1 calc R . .
C131 C 0.5476(4) 0.6835(7) 0.3062(3) 0.0391(19) Uani 1 1 d . . .
C132 C 0.5630(4) 0.7485(8) 0.3455(3) 0.042(2) Uani 1 1 d . . .
H13B H 0.5340 0.7437 0.3681 0.050 Uiso 1 1 calc R . .
C133 C 0.6209(5) 0.8201(8) 0.3514(3) 0.050(2) Uani 1 1 d . . .
H13C H 0.6306 0.8624 0.3781 0.060 Uiso 1 1 calc R . .
C134 C 0.6639(5) 0.8298(8) 0.3188(3) 0.055(2) Uani 1 1 d . . .
H13D H 0.7024 0.8796 0.3231 0.066 Uiso 1 1 calc R . .
C135 C 0.6507(5) 0.7665(8) 0.2800(4) 0.054(3) Uani 1 1 d . . .
H13E H 0.6805 0.7721 0.2579 0.065 Uiso 1 1 calc R . .
C136 C 0.5929(5) 0.6939(8) 0.2734(3) 0.049(2) Uani 1 1 d . . .
H13F H 0.5840 0.6512 0.2468 0.058 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'
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'
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
N3 Zn1 N1 92.6(3) . . y
N3 Zn1 N2 90.2(3) . . y
N1 Zn1 N2 93.3(3) . . y
N3 Zn1 S1 128.2(2) . . y
N1 Zn1 S1 114.7(2) . . y
N2 Zn1 S1 128.2(2) . . y
C3 N1 N4 106.9(6) . . y
C3 N1 Zn1 140.6(6) . . y
N4 N1 Zn1 112.5(5) . . y
C13 N2 N5 105.3(6) . . y
C13 N2 Zn1 139.0(6) . . y
N5 N2 Zn1 113.9(5) . . y
C23 N3 N6 106.6(6) . . y
C23 N3 Zn1 139.8(6) . . y
N6 N3 Zn1 113.4(5) . . y
C1 N4 N1 108.7(7) . . y
C1 N4 B1 129.8(7) . . y
N1 N4 B1 121.2(7) . . y
C11 N5 N2 110.4(7) . . y
C11 N5 B1 129.3(7) . . y
N2 N5 B1 119.6(6) . . y
C21 N6 N3 109.4(7) . . y
C21 N6 B1 129.6(7) . . y
N3 N6 B1 120.1(7) . . y
C31 S1 Zn1 109.1(3) . . y
N4 B1 N5 110.8(7) . . y
N4 B1 N6 109.1(7) . . y
N5 B1 N6 107.2(7) . . y
C2 C1 N4 107.7(7) . . y
C2 C1 C4 130.1(8) . . y
N4 C1 C4 122.1(8) . . y
C1 C2 C3 107.0(8) . . y
N1 C3 C2 109.8(8) . . y
N1 C3 C5 122.0(7) . . y
C2 C3 C5 128.1(8) . . y
C10 C5 C6 119.8(9) . . y
C10 C5 C3 120.5(8) . . y
C6 C5 C3 119.7(9) . . y
C7 C6 C5 120.2(11) . . y
C8 C7 C6 120.0(11) . . y
C9 C8 C7 119.6(10) . . y
C8 C9 C10 121.3(10) . . y
C5 C10 C9 119.1(10) . . y
N5 C11 C12 107.7(7) . . y
N5 C11 C14 122.3(8) . . y
C12 C11 C14 130.0(8) . . y
C11 C12 C13 106.0(7) . . y
N2 C13 C12 110.5(7) . . y
N2 C13 C15 122.1(8) . . y
C12 C13 C15 127.4(8) . . y
C16 C15 C20 117.9(9) . . y
C16 C15 C13 119.0(8) . . y
C20 C15 C13 123.1(8) . . y
C15 C16 C17 121.4(10) . . y
C18 C17 C16 118.2(10) . . y
C19 C18 C17 121.3(10) . . y
C18 C19 C20 120.6(10) . . y
C19 C20 C15 120.5(9) . . y
N6 C21 C22 108.0(8) . . y
N6 C21 C24 123.1(8) . . y
C22 C21 C24 128.9(8) . . y
C21 C22 C23 106.5(8) . . y
N3 C23 C22 109.6(8) . . y
N3 C23 C25 123.5(8) . . y
C22 C23 C25 126.9(8) . . y
C26 C25 C30 118.0(9) . . y
C26 C25 C23 122.6(8) . . y
C30 C25 C23 119.3(8) . . y
C27 C26 C25 121.0(10) . . y
C28 C27 C26 119.2(11) . . y
C29 C28 C27 120.5(10) . . y
C28 C29 C30 120.2(10) . . y
C29 C30 C25 121.1(10) . . y
C36 C31 C32 116.8(8) . . y
C36 C31 S1 118.9(7) . . y
C32 C31 S1 124.3(7) . . y
C33 C32 C31 121.9(9) . . y
C32 C33 C34 119.0(9) . . y
C35 C34 C33 120.3(9) . . y
C36 C35 C34 120.4(9) . . y
C35 C36 C31 121.6(9) . . y
N102 Zn2 N103 92.2(3) . . y
N102 Zn2 N101 93.0(3) . . y
N103 Zn2 N101 91.1(3) . . y
N102 Zn2 S101 118.8(2) . . y
N103 Zn2 S101 124.6(2) . . y
N101 Zn2 S101 127.7(2) . . y
C103 N101 N104 106.1(6) . . y
C103 N101 Zn2 140.5(6) . . y
N104 N101 Zn2 112.9(5) . . y
C113 N102 N106 106.0(7) . . y
C113 N102 Zn2 138.3(6) . . y
N106 N102 Zn2 112.7(5) . . y
C123 N103 N105 107.8(7) . . y
C123 N103 Zn2 138.9(6) . . y
N105 N103 Zn2 113.1(5) . . y
C101 N104 N101 109.1(7) . . y
C101 N104 B101 130.9(7) . . y
N101 N104 B101 119.9(6) . . y
N103 N105 C121 108.9(7) . . y
N103 N105 B101 120.9(7) . . y
C121 N105 B101 128.9(7) . . y
C111 N106 N102 109.8(7) . . y
C111 N106 B101 129.8(7) . . y
N102 N106 B101 120.1(6) . . y
C131 S101 Zn2 106.0(3) . . y
N105 B101 N104 108.5(7) . . y
N105 B101 N106 110.8(7) . . y
N104 B101 N106 107.5(7) . . y
N104 C101 C102 108.1(8) . . y
N104 C101 C104 122.9(8) . . y
C102 C101 C104 129.0(8) . . y
C101 C102 C103 106.7(8) . . y
N101 C103 C102 109.9(7) . . y
N101 C103 C105 120.2(7) . . y
C102 C103 C105 129.9(8) . . y
C106 C105 C110 118.8(8) . . y
C106 C105 C103 120.1(8) . . y
C110 C105 C103 121.1(8) . . y
C107 C106 C105 121.4(9) . . y
C106 C107 C108 119.8(10) . . y
C109 C108 C107 119.7(9) . . y
C108 C109 C110 119.8(10) . . y
C105 C110 C109 120.4(9) . . y
N106 C111 C112 107.5(8) . . y
N106 C111 C114 122.1(8) . . y
C112 C111 C114 130.4(8) . . y
C111 C112 C113 107.3(8) . . y
N102 C113 C112 109.3(8) . . y
N102 C113 C115 121.3(8) . . y
C112 C113 C115 129.3(8) . . y
C120 C115 C116 118.9(9) . . y
C120 C115 C113 121.3(8) . . y
C116 C115 C113 119.8(9) . . y
C117 C116 C115 119.2(10) . . y
C118 C117 C116 121.8(11) . . y
C117 C118 C119 120.1(10) . . y
C120 C119 C118 118.2(10) . . y
C119 C120 C115 121.8(9) . . y
C122 C121 N105 106.5(8) . . y
C122 C121 C124 130.2(9) . . y
N105 C121 C124 123.2(9) . . y
C121 C122 C123 108.2(8) . . y
N103 C123 C122 108.6(8) . . y
N103 C123 C125 122.8(8) . . y
C122 C123 C125 128.6(8) . . y
C126 C125 C130 118.2(9) . . y
C126 C125 C123 124.7(9) . . y
C130 C125 C123 117.1(8) . . y
C127 C126 C125 121.8(10) . . y
C128 C127 C126 120.2(10) . . y
C127 C128 C129 121.1(10) . . y
C130 C129 C128 117.2(9) . . y
C125 C130 C129 121.4(9) . . y
C132 C131 C136 117.3(8) . . y
C132 C131 S101 117.8(7) . . y
C136 C131 S101 124.8(7) . . y
C133 C132 C131 120.7(8) . . y
C134 C133 C132 120.9(9) . . y
C133 C134 C135 120.0(9) . . y
C134 C135 C136 119.9(9) . . y
C135 C136 C131 121.1(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 N3 2.042(6) . y
Zn1 N1 2.053(7) . y
Zn1 N2 2.055(7) . y
Zn1 S1 2.232(2) . y
N1 C3 1.334(10) . y
N1 N4 1.383(9) . y
N2 C13 1.354(10) . y
N2 N5 1.377(8) . y
N3 C23 1.341(10) . y
N3 N6 1.375(9) . y
N4 C1 1.373(10) . y
N4 B1 1.525(12) . y
N5 C11 1.358(10) . y
N5 B1 1.546(12) . y
N6 C21 1.354(10) . y
N6 B1 1.563(12) . y
S1 C31 1.760(9) . y
C1 C2 1.359(12) . y
C1 C4 1.493(11) . y
C2 C3 1.392(11) . y
C3 C5 1.483(12) . y
C5 C10 1.378(13) . y
C5 C6 1.400(13) . y
C6 C7 1.385(14) . y
C7 C8 1.376(16) . y
C8 C9 1.376(15) . y
C9 C10 1.394(13) . y
C11 C12 1.373(12) . y
C11 C14 1.472(12) . y
C12 C13 1.392(11) . y
C13 C15 1.463(12) . y
C15 C16 1.390(12) . y
C15 C20 1.402(12) . y
C16 C17 1.393(13) . y
C17 C18 1.384(14) . y
C18 C19 1.354(14) . y
C19 C20 1.371(12) . y
C21 C22 1.364(12) . y
C21 C24 1.491(12) . y
C22 C23 1.390(12) . y
C23 C25 1.478(12) . y
C25 C26 1.392(12) . y
C25 C30 1.392(12) . y
C26 C27 1.389(13) . y
C27 C28 1.383(14) . y
C28 C29 1.371(15) . y
C29 C30 1.373(13) . y
C31 C36 1.398(12) . y
C31 C32 1.402(11) . y
C32 C33 1.381(12) . y
C33 C34 1.387(12) . y
C34 C35 1.371(13) . y
C35 C36 1.370(12) . y
Zn2 N102 2.047(7) . y
Zn2 N103 2.055(7) . y
Zn2 N101 2.060(7) . y
Zn2 S101 2.222(2) . y
N101 C103 1.338(10) . y
N101 N104 1.402(9) . y
N102 C113 1.353(10) . y
N102 N106 1.390(9) . y
N103 C123 1.344(10) . y
N103 N105 1.370(9) . y
N104 C101 1.353(10) . y
N104 B101 1.543(12) . y
N105 C121 1.375(10) . y
N105 B101 1.540(12) . y
N106 C111 1.351(11) . y
N106 B101 1.553(12) . y
S101 C131 1.757(9) . y
C101 C102 1.369(12) . y
C101 C104 1.495(12) . y
C102 C103 1.394(12) . y
C103 C105 1.477(12) . y
C105 C106 1.372(12) . y
C105 C110 1.384(12) . y
C106 C107 1.368(13) . y
C107 C108 1.382(15) . y
C108 C109 1.378(14) . y
C109 C110 1.386(13) . y
C111 C112 1.371(12) . y
C111 C114 1.486(12) . y
C112 C113 1.386(12) . y
C113 C115 1.462(12) . y
C115 C120 1.376(12) . y
C115 C116 1.402(12) . y
C116 C117 1.364(14) . y
C117 C118 1.355(15) . y
C118 C119 1.400(14) . y
C119 C120 1.376(12) . y
C121 C122 1.372(13) . y
C121 C124 1.503(12) . y
C122 C123 1.375(12) . y
C123 C125 1.471(12) . y
C125 C126 1.370(13) . y
C125 C130 1.393(12) . y
C126 C127 1.369(14) . y
C127 C128 1.353(15) . y
C128 C129 1.412(15) . y
C129 C130 1.399(13) . y
C131 C132 1.388(11) . y
C131 C136 1.397(12) . y
C132 C133 1.376(12) . y
C133 C134 1.361(13) . y
C134 C135 1.364(13) . y
C135 C136 1.384(12) . 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.
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