#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323957.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_4323957
loop_
_publ_author_name
'Michael Ruf'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Small Molecule Chemistry of the Pyrazolylborate-Zinc Unit TpCum,MeZn
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6571
_journal_page_last               6578
_journal_paper_doi               10.1021/ic960335a
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        Benzene
_chemical_formula_sum            'C78 H92 B2 N12 S Zn2'
_chemical_formula_weight         1382.06
_chemical_name_systematic
Bis[Hydro-tris(3-cumyl-5-methyl-pyrazol-1-yl)-borato-zink]-sulfid
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.114(2)
_cell_length_b                   15.3780(10)
_cell_length_c                   23.424(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10.4
_cell_volume                     7338.4(11)
_computing_cell_refinement       'NONIUS EXPRESS'
_computing_data_collection       'NONIUS EXPRESS'
_computing_data_reduction        'CADFOR (E. Keller, 1976, 1981)'
_computing_molecular_graphics    'SCHAKAL (E. Keller, 1992)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Nonius-Turbo-CAD4
_diffrn_measurement_method       Omega-2Theta
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.1788
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13102
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.24
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  None
_exptl_absorpt_correction_T_min  None
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      1.26
_exptl_crystal_density_method    floating
_exptl_crystal_description       rod
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         12738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.2264
_refine_ls_R_factor_obs          0.0548
_refine_ls_shift/esd_max         -5.462
_refine_ls_shift/esd_mean        0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0355P)²+14.8536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1733
_refine_ls_wR_factor_obs         0.1076
_reflns_number_observed          5454
_reflns_number_total             12770
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960335a_5.cif
_cod_data_source_block           r34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_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
(110 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 (175 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+14.8536P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+14.8536P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323957
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.04174(4) 0.16083(5) 0.17920(3) 0.0492(2) Uani 1 d . .
S1 S 0.04960(9) 0.13396(14) 0.27245(7) 0.0632(6) Uani 1 d . .
N1 N -0.0305(3) 0.1350(4) 0.1005(2) 0.0538(15) Uani 1 d . .
N2 N 0.1141(3) 0.0892(4) 0.1462(2) 0.0492(14) Uani 1 d . .
N3 N 0.0667(3) 0.2789(4) 0.1468(2) 0.0500(14) Uani 1 d . .
N4 N -0.0048(3) 0.1422(4) 0.0524(2) 0.056(2) Uani 1 d . .
C1 C -0.0492(4) 0.1125(5) 0.0037(3) 0.057(2) Uani 1 d . .
C2 C -0.1041(4) 0.0887(5) 0.0198(3) 0.062(2) Uani 1 d . .
H2 H -0.1427(4) 0.0670(5) -0.0050(3) 0.074 Uiso 1 calc R .
C3 C -0.0918(4) 0.1028(4) 0.0804(3) 0.054(2) Uani 1 d . .
C4 C -0.0354(4) 0.1061(5) -0.0559(3) 0.073(2) Uani 1 d . .
H4A H -0.0738(4) 0.0849(5) -0.0843(3) 0.110 Uiso 1 calc R .
H4B H 0.0004(4) 0.0667(5) -0.0537(3) 0.110 Uiso 1 calc R .
H4C H -0.0242(4) 0.1625(5) -0.0678(3) 0.110 Uiso 1 calc R .
C5 C -0.1363(3) 0.0874(4) 0.1185(3) 0.055(2) Uani 1 d . .
C6 C -0.1177(4) 0.0863(6) 0.1783(4) 0.093(3) Uani 1 d . .
H6 H -0.0738(4) 0.0963(6) 0.1975(4) 0.111 Uiso 1 calc R .
C7 C -0.1609(4) 0.0710(7) 0.2120(4) 0.103(3) Uani 1 d . .
H7 H -0.1452(4) 0.0732(7) 0.2530(4) 0.123 Uiso 1 calc R .
C8 C -0.2244(4) 0.0530(5) 0.1888(4) 0.070(2) Uani 1 d . .
C9 C -0.2442(4) 0.0536(8) 0.1287(4) 0.120(4) Uani 1 d . .
H9 H -0.2880(4) 0.0422(8) 0.1101(4) 0.145 Uiso 1 calc R .
C10 C -0.2015(4) 0.0703(7) 0.0942(4) 0.109(4) Uani 1 d . .
H10 H -0.2175(4) 0.0700(7) 0.0533(4) 0.131 Uiso 1 calc R .
C11 C -0.2713(4) 0.0328(6) 0.2266(5) 0.099(3) Uani 1 d . .
H11 H -0.2710(4) -0.0307(6) 0.2304(5) 0.118 Uiso 1 calc R .
C12 C -0.2490(5) 0.0670(7) 0.2886(4) 0.123(4) Uani 1 d . .
H12A H -0.2056(5) 0.0458(7) 0.3069(4) 0.185 Uiso 1 calc R .
H12B H -0.2785(5) 0.0475(7) 0.3109(4) 0.185 Uiso 1 calc R .
H12C H -0.2485(5) 0.1294(7) 0.2878(4) 0.185 Uiso 1 calc R .
C13 C -0.3404(4) 0.0564(9) 0.1978(5) 0.148(5) Uani 1 d . .
H13A H -0.3551(4) 0.0253(9) 0.1611(5) 0.221 Uiso 1 calc R .
H13B H -0.3434(4) 0.1178(9) 0.1901(5) 0.221 Uiso 1 calc R .
H13C H -0.3675(4) 0.0413(9) 0.2234(5) 0.221 Uiso 1 calc R .
N5 N 0.1173(3) 0.1252(3) 0.0933(2) 0.0496(14) Uani 1 d . .
C14 C 0.1712(3) 0.0948(5) 0.0785(3) 0.052(2) Uani 1 d . .
C15 C 0.2028(3) 0.0382(5) 0.1217(3) 0.056(2) Uani 1 d . .
H15 H 0.2412(3) 0.0075(5) 0.1232(3) 0.067 Uiso 1 calc R .
C16 C 0.1660(3) 0.0356(4) 0.1630(3) 0.050(2) Uani 1 d . .
C17 C 0.1884(4) 0.1204(5) 0.0223(3) 0.075(2) Uani 1 d . .
H17A H 0.2280(4) 0.0913(5) 0.0203(3) 0.112 Uiso 1 calc R .
H17B H 0.1949(4) 0.1822(5) 0.0220(3) 0.112 Uiso 1 calc R .
H17C H 0.1533(4) 0.1041(5) -0.0111(3) 0.112 Uiso 1 calc R .
C18 C 0.1782(3) -0.0211(4) 0.2155(3) 0.049(2) Uani 1 d . .
C19 C 0.1301(4) -0.0425(5) 0.2426(3) 0.063(2) Uani 1 d . .
H19 H 0.0881(4) -0.0199(5) 0.2282(3) 0.076 Uiso 1 calc R .
C20 C 0.1434(4) -0.0980(5) 0.2916(3) 0.073(2) Uani 1 d . .
H20 H 0.1099(4) -0.1118(5) 0.3090(3) 0.088 Uiso 1 calc R .
C21 C 0.2050(4) -0.1327(5) 0.3149(3) 0.061(2) Uani 1 d . .
C22 C 0.2529(4) -0.1121(5) 0.2868(3) 0.070(2) Uani 1 d . .
H22 H 0.2948(4) -0.1355(5) 0.3009(3) 0.084 Uiso 1 calc R .
C23 C 0.2401(3) -0.0575(5) 0.2383(3) 0.064(2) Uani 1 d . .
H23 H 0.2735(3) -0.0447(5) 0.2204(3) 0.076 Uiso 1 calc R .
C24 C 0.2217(4) -0.1887(6) 0.3699(3) 0.082(3) Uani 1 d . .
H24 H 0.2559(4) -0.2297(6) 0.3661(3) 0.098 Uiso 1 calc R .
C25 C 0.1649(5) -0.2411(6) 0.3786(4) 0.117(4) Uani 1 d . .
H25A H 0.1333(5) -0.2030(6) 0.3884(4) 0.175 Uiso 1 calc R .
H25B H 0.1804(5) -0.2819(6) 0.4102(4) 0.175 Uiso 1 calc R .
H25C H 0.1447(5) -0.2720(6) 0.3428(4) 0.175 Uiso 1 calc R .
C26 C 0.2504(4) -0.1318(6) 0.4240(3) 0.102(3) Uani 1 d . .
H26A H 0.2212(4) -0.0842(6) 0.4246(3) 0.154 Uiso 1 calc R .
H26B H 0.2923(4) -0.1097(6) 0.4220(3) 0.154 Uiso 1 calc R .
H26C H 0.2558(4) -0.1659(6) 0.4593(3) 0.154 Uiso 1 calc R .
N6 N 0.0651(3) 0.2732(4) 0.0876(2) 0.0519(15) Uani 1 d . .
C27 C 0.0657(3) 0.3541(5) 0.0650(3) 0.059(2) Uani 1 d . .
C28 C 0.0667(4) 0.4124(5) 0.1090(3) 0.067(2) Uani 1 d . .
H28 H 0.0669(4) 0.4727(5) 0.1058(3) 0.080 Uiso 1 calc R .
C29 C 0.0675(3) 0.3649(5) 0.1596(3) 0.053(2) Uani 1 d . .
C30 C 0.0622(4) 0.3715(5) 0.0005(3) 0.083(3) Uani 1 d . .
H30A H 0.0638(4) 0.4330(5) -0.0058(3) 0.125 Uiso 1 calc R .
H30B H 0.0218(4) 0.3485(5) -0.0239(3) 0.125 Uiso 1 calc R .
H30C H 0.0986(4) 0.3439(5) -0.0095(3) 0.125 Uiso 1 calc R .
C31 C 0.0679(3) 0.3989(5) 0.2184(3) 0.053(2) Uani 1 d . .
C32 C 0.0389(4) 0.4785(5) 0.2226(3) 0.075(2) Uani 1 d . .
H32 H 0.0214(4) 0.5102(5) 0.1883(3) 0.090 Uiso 1 calc R .
C33 C 0.0353(4) 0.5120(6) 0.2759(4) 0.088(3) Uani 1 d . .
H33 H 0.0151(4) 0.5656(6) 0.2767(4) 0.105 Uiso 1 calc R .
C34 C 0.0607(4) 0.4688(5) 0.3281(4) 0.071(2) Uani 1 d . .
C35 C 0.0907(4) 0.3892(5) 0.3240(3) 0.068(2) Uani 1 d . .
H35 H 0.1085(4) 0.3579(5) 0.3585(3) 0.082 Uiso 1 calc R .
C36 C 0.0950(3) 0.3549(5) 0.2705(3) 0.058(2) Uani 1 d . .
H36 H 0.1162(3) 0.3021(5) 0.2696(3) 0.070 Uiso 1 calc R .
C37 C 0.0531(5) 0.5025(5) 0.3867(4) 0.084(3) Uani 1 d . .
H37 H 0.0355(5) 0.5617(5) 0.3798(4) 0.100 Uiso 1 calc R .
C38 C 0.1167(5) 0.5082(7) 0.4334(4) 0.134(4) Uani 1 d . .
H38A H 0.1472(5) 0.5426(7) 0.4190(4) 0.202 Uiso 1 calc R .
H38B H 0.1343(5) 0.4509(7) 0.4428(4) 0.202 Uiso 1 calc R .
H38C H 0.1095(5) 0.5349(7) 0.4682(4) 0.202 Uiso 1 calc R .
C39 C 0.0037(5) 0.4491(7) 0.4074(4) 0.105(3) Uani 1 d . .
H39A H -0.0369(5) 0.4479(7) 0.3771(4) 0.158 Uiso 1 calc R .
H39B H -0.0033(5) 0.4745(7) 0.4427(4) 0.158 Uiso 1 calc R .
H39C H 0.0200(5) 0.3909(7) 0.4157(4) 0.158 Uiso 1 calc R .
B1 B 0.0629(4) 0.1837(6) 0.0578(4) 0.058(2) Uani 1 d . .
H1 H 0.0690(4) 0.1916(6) 0.0181(4) 0.070 Uiso 1 calc R .
Zn2 Zn -0.00511(4) 0.15955(5) 0.33816(3) 0.0483(2) Uani 1 d . .
N101 N -0.0476(3) 0.0599(4) 0.3802(2) 0.0505(14) Uani 1 d . .
N102 N 0.0597(3) 0.1928(4) 0.4222(2) 0.0513(15) Uani 1 d . .
N103 N -0.0799(3) 0.2420(4) 0.3453(2) 0.0502(14) Uani 1 d . .
N104 N -0.0561(3) 0.0897(4) 0.4334(2) 0.0530(15) Uani 1 d . .
C101 C -0.0826(3) 0.0253(5) 0.4595(3) 0.054(2) Uani 1 d . .
C102 C -0.0914(3) -0.0447(5) 0.4232(3) 0.059(2) Uani 1 d . .
H102 H -0.1088(3) -0.0981(5) 0.4300(3) 0.071 Uiso 1 calc R .
C103 C -0.0696(3) -0.0227(5) 0.3740(3) 0.051(2) Uani 1 d . .
C104 C -0.0979(4) 0.0350(5) 0.5184(3) 0.075(2) Uani 1 d . .
H10A H -0.1306(4) 0.0793(5) 0.5157(3) 0.113 Uiso 1 calc R .
H10B H -0.0587(4) 0.0512(5) 0.5479(3) 0.113 Uiso 1 calc R .
H10C H -0.1140(4) -0.0192(5) 0.5293(3) 0.113 Uiso 1 calc R .
C105 C -0.0717(3) -0.0764(5) 0.3218(3) 0.057(2) Uani 1 d . .
C106 C -0.0280(4) -0.0690(5) 0.2876(4) 0.089(3) Uani 1 d . .
H106 H 0.0064(4) -0.0295(5) 0.2980(4) 0.107 Uiso 1 calc R .
C107 C -0.0351(5) -0.1201(6) 0.2382(5) 0.106(3) Uani 1 d . .
H107 H -0.0059(5) -0.1113(6) 0.2151(5) 0.128 Uiso 1 calc R .
C108 C -0.0816(4) -0.1822(6) 0.2206(4) 0.079(2) Uani 1 d . .
C109 C -0.1235(4) -0.1917(6) 0.2564(4) 0.086(3) Uani 1 d . .
H109 H -0.1560(4) -0.2341(6) 0.2469(4) 0.103 Uiso 1 calc R .
C110 C -0.1194(4) -0.1406(6) 0.3061(4) 0.083(3) Uani 1 d . .
H110 H -0.1487(4) -0.1495(6) 0.3290(4) 0.100 Uiso 1 calc R .
C111 C -0.0870(5) -0.2352(7) 0.1646(5) 0.099(3) Uani 1 d . .
H111 H -0.0542(5) -0.2106(7) 0.1463(5) 0.119 Uiso 1 calc R .
C112 C -0.1495(8) -0.2231(11) 0.1219(5) 0.236(9) Uani 1 d . .
H11A H -0.1529(8) -0.1642(11) 0.1077(5) 0.354 Uiso 1 calc R .
H11B H -0.1843(8) -0.2348(11) 0.1402(5) 0.354 Uiso 1 calc R .
H11C H -0.1528(8) -0.2622(11) 0.0893(5) 0.354 Uiso 1 calc R .
C113 C -0.0694(8) -0.3234(8) 0.1756(5) 0.198(7) Uani 1 d . .
H11D H -0.0881(8) -0.3453(8) 0.2059(5) 0.296 Uiso 1 calc R .
H11E H -0.0225(8) -0.3283(8) 0.1884(5) 0.296 Uiso 1 calc R .
H11F H -0.0856(8) -0.3564(8) 0.1400(5) 0.296 Uiso 1 calc R .
N105 N 0.0252(3) 0.2135(4) 0.4623(2) 0.0523(14) Uani 1 d . .
C114 C 0.0642(4) 0.2546(5) 0.5087(3) 0.060(2) Uani 1 d . .
C115 C 0.1257(4) 0.2597(5) 0.5002(3) 0.066(2) Uani 1 d . .
H115 H 0.1627(4) 0.2845(5) 0.5256(3) 0.079 Uiso 1 calc R .
C116 C 0.1219(3) 0.2200(4) 0.4451(3) 0.052(2) Uani 1 d . .
C117 C 0.0412(4) 0.2878(6) 0.5600(3) 0.086(3) Uani 1 d . .
H11G H 0.0771(4) 0.3152(6) 0.5881(3) 0.129 Uiso 1 calc R .
H11H H 0.0251(4) 0.2401(6) 0.5787(3) 0.129 Uiso 1 calc R .
H11I H 0.0066(4) 0.3293(6) 0.5462(3) 0.129 Uiso 1 calc R .
C118 C 0.1747(3) 0.2070(5) 0.4166(3) 0.057(2) Uani 1 d . .
C119 C 0.1805(4) 0.1323(6) 0.3857(3) 0.068(2) Uani 1 d . .
H119 H 0.1496(4) 0.0881(6) 0.3821(3) 0.081 Uiso 1 calc R .
C120 C 0.2316(4) 0.1228(7) 0.3601(3) 0.090(3) Uani 1 d . .
H120 H 0.2351(4) 0.0714(7) 0.3403(3) 0.108 Uiso 1 calc R .
C121 C 0.2777(4) 0.1865(9) 0.3627(4) 0.099(4) Uani 1 d . .
C122 C 0.2722(4) 0.2595(8) 0.3943(4) 0.101(3) Uani 1 d . .
H122 H 0.3036(4) 0.3030(8) 0.3979(4) 0.121 Uiso 1 calc R .
C123 C 0.2218(4) 0.2710(6) 0.4211(4) 0.083(3) Uani 1 d . .
H123 H 0.2195(4) 0.3218(6) 0.4420(4) 0.099 Uiso 1 calc R .
C124 C 0.3330(5) 0.1706(13) 0.3323(4) 0.226(10) Uani 1 d . .
H124 H 0.3314(5) 0.1074(13) 0.3375(4) 0.272 Uiso 1 calc R .
C125 C 0.3947(5) 0.1760(9) 0.3674(5) 0.161(5) Uani 1 d . .
H12D H 0.3968(5) 0.1481(9) 0.4045(5) 0.242 Uiso 1 calc R .
H12E H 0.4068(5) 0.2361(9) 0.3742(5) 0.242 Uiso 1 calc R .
H12F H 0.4244(5) 0.1478(9) 0.3486(5) 0.242 Uiso 1 calc R .
C126 C 0.3118(5) 0.1640(7) 0.2709(5) 0.135(4) Uani 1 d . .
H12G H 0.2749(5) 0.2017(7) 0.2564(5) 0.202 Uiso 1 calc R .
H12H H 0.2992(5) 0.1051(7) 0.2601(5) 0.202 Uiso 1 calc R .
H12I H 0.3468(5) 0.1807(7) 0.2540(5) 0.202 Uiso 1 calc R .
N106 N -0.0907(3) 0.2405(4) 0.4008(2) 0.0531(15) Uani 1 d . .
C127 C -0.1473(4) 0.2813(5) 0.3991(3) 0.059(2) Uani 1 d . .
C128 C -0.1739(3) 0.3101(5) 0.3429(3) 0.062(2) Uani 1 d . .
H128 H -0.2129(3) 0.3408(5) 0.3293(3) 0.074 Uiso 1 calc R .
C129 C -0.1310(3) 0.2843(5) 0.3097(3) 0.052(2) Uani 1 d . .
C130 C -0.1733(4) 0.2911(6) 0.4533(3) 0.091(3) Uani 1 d . .
H13D H -0.1899(4) 0.2362(6) 0.4624(3) 0.136 Uiso 1 calc R .
H13E H -0.2080(4) 0.3333(6) 0.4454(3) 0.136 Uiso 1 calc R .
H13F H -0.1385(4) 0.3100(6) 0.4862(3) 0.136 Uiso 1 calc R .
C131 C -0.1399(3) 0.3007(4) 0.2463(3) 0.049(2) Uani 1 d . .
C132 C -0.2018(3) 0.2994(5) 0.2087(3) 0.072(2) Uani 1 d . .
H132 H -0.2373(3) 0.2854(5) 0.2234(3) 0.087 Uiso 1 calc R .
C133 C -0.2122(4) 0.3185(6) 0.1496(3) 0.082(3) Uani 1 d . .
H133 H -0.2549(4) 0.3172(6) 0.1254(3) 0.099 Uiso 1 calc R .
C134 C -0.1624(4) 0.3393(6) 0.1253(3) 0.068(2) Uani 1 d . .
C135 C -0.1009(4) 0.3397(6) 0.1627(3) 0.076(2) Uani 1 d . .
H135 H -0.0656(4) 0.3530(6) 0.1474(3) 0.091 Uiso 1 calc R .
C136 C -0.0886(4) 0.3213(5) 0.2229(3) 0.074(2) Uani 1 d . .
H136 H -0.0459(4) 0.3229(5) 0.2470(3) 0.089 Uiso 1 calc R .
C137 C -0.1761(4) 0.3654(7) 0.0605(3) 0.090(3) Uani 1 d . .
H137 H -0.2109(4) 0.3263(7) 0.0389(3) 0.108 Uiso 1 calc R .
C138 C -0.2043(6) 0.4547(8) 0.0508(4) 0.171(6) Uani 1 d . .
H13G H -0.2424(6) 0.4581(8) 0.0658(4) 0.257 Uiso 1 calc R .
H13H H -0.2164(6) 0.4676(8) 0.0092(4) 0.257 Uiso 1 calc R .
H13I H -0.1722(6) 0.4961(8) 0.0711(4) 0.257 Uiso 1 calc R .
C139 C -0.1202(5) 0.3524(8) 0.0340(4) 0.126(4) Uani 1 d . .
H13J H -0.1087(5) 0.2919(8) 0.0356(4) 0.189 Uiso 1 calc R .
H13K H -0.0831(5) 0.3856(8) 0.0557(4) 0.189 Uiso 1 calc R .
H13L H -0.1325(5) 0.3713(8) -0.0065(4) 0.189 Uiso 1 calc R .
B101 B -0.0471(4) 0.1868(6) 0.4511(3) 0.058(2) Uani 1 d . .
H101 H -0.0612(4) 0.1961(6) 0.4873(3) 0.070 Uiso 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 92.3(2) . . y
N3 Zn1 N2 92.5(2) . . y
N1 Zn1 N2 90.5(2) . . y
N3 Zn1 S1 124.6(2) . . y
N1 Zn1 S1 133.5(2) . . y
N2 Zn1 S1 112.46(15) . . y
Zn1 S1 Zn2 138.85(10) . . y
C3 N1 N4 107.0(5) . . y
C3 N1 Zn1 141.6(5) . . y
N4 N1 Zn1 110.6(4) . . y
C16 N2 N5 106.3(5) . . y
C16 N2 Zn1 142.9(4) . . y
N5 N2 Zn1 108.7(4) . . y
C29 N3 N6 106.2(5) . . y
C29 N3 Zn1 139.3(4) . . y
N6 N3 Zn1 111.6(4) . . y
C1 N4 N1 109.2(5) . . y
C1 N4 B1 129.3(6) . . y
N1 N4 B1 121.5(5) . . y
N4 C1 C2 108.0(6) . . y
N4 C1 C4 123.1(7) . . y
C2 C1 C4 128.8(7) . . y
C1 C2 C3 107.3(6) . . y
N1 C3 C2 108.5(6) . . y
N1 C3 C5 123.6(6) . . y
C2 C3 C5 127.9(7) . . y
C6 C5 C10 114.4(7) . . y
C6 C5 C3 124.8(7) . . y
C10 C5 C3 120.7(7) . . y
C5 C6 C7 122.8(8) . . y
C8 C7 C6 123.3(8) . . y
C7 C8 C9 114.9(8) . . y
C7 C8 C11 122.8(8) . . y
C9 C8 C11 122.2(8) . . y
C8 C9 C10 122.4(8) . . y
C5 C10 C9 122.2(8) . . y
C13 C11 C12 112.1(8) . . y
C13 C11 C8 113.4(9) . . y
C12 C11 C8 113.8(8) . . y
C14 N5 N2 109.6(5) . . y
C14 N5 B1 128.9(6) . . y
N2 N5 B1 121.4(5) . . y
N5 C14 C15 108.0(6) . . y
N5 C14 C17 123.0(6) . . y
C15 C14 C17 129.0(6) . . y
C14 C15 C16 106.2(6) . . y
N2 C16 C15 109.9(6) . . y
N2 C16 C18 123.8(6) . . y
C15 C16 C18 126.2(7) . . y
C19 C18 C23 117.4(6) . . y
C19 C18 C16 122.7(6) . . y
C23 C18 C16 119.8(6) . . y
C18 C19 C20 120.8(7) . . y
C21 C20 C19 121.8(7) . . y
C20 C21 C22 117.2(7) . . y
C20 C21 C24 122.8(7) . . y
C22 C21 C24 120.0(7) . . y
C21 C22 C23 121.4(7) . . y
C22 C23 C18 121.4(7) . . y
C25 C24 C21 114.0(7) . . y
C25 C24 C26 110.6(7) . . y
C21 C24 C26 109.4(7) . . y
C27 N6 N3 109.5(5) . . y
C27 N6 B1 130.4(6) . . y
N3 N6 B1 120.1(5) . . y
N6 C27 C28 108.0(6) . . y
N6 C27 C30 123.3(7) . . y
C28 C27 C30 128.6(7) . . y
C27 C28 C29 107.1(7) . . y
N3 C29 C28 109.1(6) . . y
N3 C29 C31 123.4(6) . . y
C28 C29 C31 127.5(7) . . y
C36 C31 C32 117.3(7) . . y
C36 C31 C29 123.5(6) . . y
C32 C31 C29 119.1(7) . . y
C33 C32 C31 121.9(7) . . y
C34 C33 C32 121.8(8) . . y
C33 C34 C35 116.3(7) . . y
C33 C34 C37 122.2(8) . . y
C35 C34 C37 121.4(7) . . y
C36 C35 C34 122.4(7) . . y
C31 C36 C35 120.2(7) . . y
C38 C37 C39 111.2(8) . . y
C38 C37 C34 113.2(8) . . y
C39 C37 C34 110.6(7) . . y
N5 B1 N6 110.6(6) . . y
N5 B1 N4 110.6(6) . . y
N6 B1 N4 109.1(6) . . y
N103 Zn2 N102 95.5(2) . . y
N103 Zn2 N101 88.9(2) . . y
N102 Zn2 N101 89.6(2) . . y
N103 Zn2 S1 136.31(15) . . y
N102 Zn2 S1 111.2(2) . . y
N101 Zn2 S1 123.8(2) . . y
C103 N101 N104 106.7(5) . . y
C103 N101 Zn2 143.1(5) . . y
N104 N101 Zn2 110.3(4) . . y
C116 N102 N105 107.0(5) . . y
C116 N102 Zn2 139.4(4) . . y
N105 N102 Zn2 111.1(4) . . y
C129 N103 N106 106.8(5) . . y
C129 N103 Zn2 138.8(4) . . y
N106 N103 Zn2 112.7(4) . . y
C101 N104 N101 109.3(6) . . y
C101 N104 B101 128.3(6) . . y
N101 N104 B101 121.6(5) . . y
C102 C101 N104 107.6(6) . . y
C102 C101 C104 128.9(7) . . y
N104 C101 C104 123.5(7) . . y
C101 C102 C103 107.8(6) . . y
N101 C103 C102 108.7(6) . . y
N101 C103 C105 123.7(6) . . y
C102 C103 C105 127.6(7) . . y
C106 C105 C110 117.0(7) . . y
C106 C105 C103 124.1(7) . . y
C110 C105 C103 118.8(7) . . y
C107 C106 C105 120.2(8) . . y
C108 C107 C106 124.7(8) . . y
C107 C108 C109 114.8(8) . . y
C107 C108 C111 121.6(8) . . y
C109 C108 C111 123.6(8) . . y
C108 C109 C110 122.8(8) . . y
C105 C110 C109 120.4(7) . . y
C113 C111 C112 113.5(11) . . y
C113 C111 C108 113.6(10) . . y
C112 C111 C108 112.1(9) . . y
C114 N105 N102 110.1(6) . . y
C114 N105 B101 129.6(6) . . y
N102 N105 B101 120.3(5) . . y
N105 C114 C115 108.3(6) . . y
N105 C114 C117 123.5(7) . . y
C115 C114 C117 128.2(7) . . y
C114 C115 C116 106.3(6) . . y
N102 C116 C115 108.3(6) . . y
N102 C116 C118 124.0(6) . . y
C115 C116 C118 127.7(7) . . y
C119 C118 C123 118.1(7) . . y
C119 C118 C116 122.6(7) . . y
C123 C118 C116 119.3(8) . . y
C120 C119 C118 120.3(8) . . y
C119 C120 C121 122.4(9) . . y
C122 C121 C120 116.8(9) . . y
C122 C121 C124 124.4(12) . . y
C120 C121 C124 118.8(12) . . y
C121 C122 C123 122.4(9) . . y
C122 C123 C118 119.9(9) . . y
C125 C124 C126 129.2(9) . . y
C125 C124 C121 115.8(9) . . y
C126 C124 C121 114.3(9) . . y
C127 N106 N103 109.3(5) . . y
C127 N106 B101 128.8(6) . . y
N103 N106 B101 121.3(5) . . y
N106 C127 C128 108.6(6) . . y
N106 C127 C130 122.5(6) . . y
C128 C127 C130 128.8(7) . . y
C127 C128 C129 106.4(6) . . y
N103 C129 C128 108.9(6) . . y
N103 C129 C131 125.3(6) . . y
C128 C129 C131 125.8(6) . . y
C132 C131 C136 117.8(6) . . y
C132 C131 C129 119.6(6) . . y
C136 C131 C129 122.5(6) . . y
C131 C132 C133 121.1(7) . . y
C134 C133 C132 122.4(7) . . y
C133 C134 C135 116.3(6) . . y
C133 C134 C137 121.0(7) . . y
C135 C134 C137 122.6(7) . . y
C134 C135 C136 122.9(7) . . y
C131 C136 C135 119.5(7) . . y
C139 C137 C138 113.0(9) . . y
C139 C137 C134 114.7(7) . . y
C138 C137 C134 111.0(8) . . y
N106 B101 N105 110.9(6) . . y
N106 B101 N104 107.9(6) . . y
N105 B101 N104 110.5(6) . . 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 2.088(5) . y
Zn1 N1 2.099(5) . y
Zn1 N2 2.183(5) . y
Zn1 S1 2.186(2) . y
S1 Zn2 2.189(2) . y
N1 C3 1.349(8) . y
N1 N4 1.378(6) . y
N2 C16 1.346(8) . y
N2 N5 1.375(6) . y
N3 C29 1.355(8) . y
N3 N6 1.382(6) . y
N4 C1 1.351(8) . y
N4 B1 1.539(9) . y
C1 C2 1.362(9) . y
C1 C4 1.501(9) . y
C2 C3 1.392(9) . y
C3 C5 1.474(9) . y
C5 C6 1.352(9) . y
C5 C10 1.369(9) . y
C6 C7 1.375(10) . y
C7 C8 1.336(10) . y
C8 C9 1.360(11) . y
C8 C11 1.523(11) . y
C9 C10 1.383(11) . y
C11 C13 1.484(12) . y
C11 C12 1.500(11) . y
N5 C14 1.356(8) . y
N5 B1 1.523(10) . y
C14 C15 1.369(9) . y
C14 C17 1.506(8) . y
C15 C16 1.392(8) . y
C16 C18 1.473(9) . y
C18 C19 1.372(8) . y
C18 C23 1.393(9) . y
C19 C20 1.398(9) . y
C20 C21 1.378(9) . y
C21 C22 1.380(9) . y
C21 C24 1.513(10) . y
C22 C23 1.382(9) . y
C24 C25 1.502(11) . y
C24 C26 1.528(11) . y
N6 C27 1.353(8) . y
N6 B1 1.538(9) . y
C27 C28 1.363(9) . y
C27 C30 1.515(9) . y
C28 C29 1.389(9) . y
C29 C31 1.471(9) . y
C31 C36 1.381(9) . y
C31 C32 1.383(9) . y
C32 C33 1.372(10) . y
C33 C34 1.371(10) . y
C34 C35 1.393(10) . y
C34 C37 1.515(10) . y
C35 C36 1.385(9) . y
C37 C38 1.495(12) . y
C37 C39 1.504(11) . y
Zn2 N103 2.066(5) . y
Zn2 N102 2.142(5) . y
Zn2 N101 2.141(6) . y
N101 C103 1.347(8) . y
N101 N104 1.383(7) . y
N102 C116 1.349(8) . y
N102 N105 1.369(6) . y
N103 C129 1.346(8) . y
N103 N106 1.378(6) . y
N104 C101 1.359(8) . y
N104 B101 1.548(10) . y
C101 C102 1.353(9) . y
C101 C104 1.506(9) . y
C102 C103 1.392(8) . y
C103 C105 1.466(9) . y
C105 C106 1.375(9) . y
C105 C110 1.390(9) . y
C106 C107 1.375(11) . y
C107 C108 1.355(10) . y
C108 C109 1.379(10) . y
C108 C111 1.521(11) . y
C109 C110 1.386(10) . y
C111 C113 1.411(13) . y
C111 C112 1.445(14) . y
N105 C114 1.338(8) . y
N105 B101 1.535(10) . y
C114 C115 1.367(9) . y
C114 C117 1.500(9) . y
C115 C116 1.411(9) . y
C116 C118 1.455(9) . y
C118 C119 1.381(10) . y
C118 C123 1.384(10) . y
C119 C120 1.373(10) . y
C120 C121 1.371(12) . y
C121 C122 1.366(12) . y
C121 C124 1.540(12) . y
C122 C123 1.381(11) . y
C124 C125 1.347(12) . y
C124 C126 1.393(12) . y
N106 C127 1.341(8) . y
N106 B101 1.532(9) . y
C127 C128 1.363(9) . y
C127 C130 1.517(9) . y
C128 C129 1.398(8) . y
C129 C131 1.470(8) . y
C131 C132 1.370(8) . y
C131 C136 1.373(9) . y
C132 C133 1.375(9) . y
C133 C134 1.359(9) . y
C134 C135 1.363(9) . y
C134 C137 1.522(9) . y
C135 C136 1.394(9) . y
C137 C139 1.485(11) . y
C137 C138 1.491(13) . 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.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135233
