#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/15/4311580.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_4311580
loop_
_publ_author_name
'Horst Brombacher'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Pyrazolylborate-Zinc Alkoxide Complexes. 1. Basic Properties,
 Methylations, and Heterocumulene Insertions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6042
_journal_page_last               6049
_journal_paper_doi               10.1021/ic049179v
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C38 H36 B N7 O S Zn'
_chemical_formula_weight         714.98
_chemical_melting_point          244
_chemical_name_common            Tp(Ph,Me)ZnSC(OMe)NC6H5
_chemical_name_systematic
; 
Hydrotris(5-methyl-3-phenyl-pyrazol-1-yl)borato-zink
-O-methyl-N-phenyl-iminothiocarbonat 
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.9760(10)
_cell_angle_beta                 90.0620(10)
_cell_angle_gamma                100.2370(10)
_cell_formula_units_Z            4
_cell_length_a                   11.3881(8)
_cell_length_b                   17.0040(11)
_cell_length_c                   19.1046(13)
_cell_measurement_temperature    296(2)
_cell_volume                     3604.1(4)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32472
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         16738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0740P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                8659
_reflns_number_total             16738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049179vsi20040706_092342_4.cif
_cod_data_source_block           brombem
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (172
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 (114 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4311580
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 0.26817(3) 0.31065(2) 0.35761(2) 0.04045(11) Uani 1 1 d . . .
Zn2 Zn 0.36605(3) 0.68811(2) 0.14563(2) 0.04119(12) Uani 1 1 d . . .
N1 N 0.3894(2) 0.28584(16) 0.28098(15) 0.0407(6) Uani 1 1 d . . .
N2 N 0.3391(2) 0.43293(16) 0.36880(16) 0.0453(7) Uani 1 1 d . . .
N3 N 0.3768(2) 0.29449(16) 0.43819(14) 0.0419(7) Uani 1 1 d . . .
N4 N 0.5057(2) 0.32011(16) 0.30100(14) 0.0412(6) Uani 1 1 d . . .
N5 N 0.4620(2) 0.44739(16) 0.37192(16) 0.0448(7) Uani 1 1 d . . .
N6 N 0.4950(2) 0.32923(16) 0.43217(15) 0.0436(7) Uani 1 1 d . . .
N7 N -0.0040(3) 0.10580(18) 0.33447(17) 0.0546(8) Uani 1 1 d . . .
N8 N 0.3743(2) 0.56661(16) 0.13624(16) 0.0446(7) Uani 1 1 d . . .
N9 N 0.5025(2) 0.71681(16) 0.22131(15) 0.0419(7) Uani 1 1 d . . .
N10 N 0.4818(2) 0.70331(17) 0.06430(15) 0.0437(7) Uani 1 1 d . . .
N11 N 0.4893(2) 0.55266(16) 0.13362(15) 0.0449(7) Uani 1 1 d . . .
N12 N 0.6002(2) 0.68222(16) 0.20182(14) 0.0413(6) Uani 1 1 d . . .
N13 N 0.5817(2) 0.66964(17) 0.07060(15) 0.0444(7) Uani 1 1 d . . .
N14 N 0.1955(3) 0.88904(18) 0.16711(18) 0.0556(8) Uani 1 1 d . . .
O1 O 0.1937(2) 0.15845(14) 0.34178(13) 0.0508(6) Uani 1 1 d . . .
O2 O 0.3679(2) 0.83986(14) 0.16169(13) 0.0516(6) Uani 1 1 d . . .
S1 S 0.06724(8) 0.27001(5) 0.35034(6) 0.0512(2) Uani 1 1 d . . .
S2 S 0.18489(8) 0.72608(5) 0.15262(6) 0.0517(2) Uani 1 1 d . . .
B1 B 0.5324(3) 0.3785(2) 0.3714(2) 0.0447(9) Uani 1 1 d . . .
H1 H 0.6180 0.4006 0.3760 0.054 Uiso 1 1 calc R . .
B2 B 0.5958(3) 0.6231(2) 0.1332(2) 0.0443(9) Uani 1 1 d . . .
H2 H 0.6703 0.6018 0.1289 0.053 Uiso 1 1 calc R . .
C1 C 0.5813(3) 0.2880(2) 0.25591(19) 0.0483(9) Uani 1 1 d . . .
C2 C 0.5139(3) 0.2340(2) 0.20488(19) 0.0523(9) Uani 1 1 d . . .
H2A H 0.5422 0.2035 0.1665 0.063 Uiso 1 1 calc R . .
C3 C 0.3953(3) 0.2338(2) 0.22175(17) 0.0421(8) Uani 1 1 d . . .
C4 C 0.7144(3) 0.3114(3) 0.2633(2) 0.0672(12) Uani 1 1 d . . .
H4A H 0.7350 0.3510 0.3044 0.101 Uiso 1 1 calc R . .
H4B H 0.7450 0.3337 0.2221 0.101 Uiso 1 1 calc R . .
H4C H 0.7484 0.2646 0.2681 0.101 Uiso 1 1 calc R . .
C5 C 0.2886(3) 0.1864(2) 0.18311(17) 0.0425(8) Uani 1 1 d . . .
C6 C 0.1840(3) 0.2156(2) 0.1792(2) 0.0568(10) Uani 1 1 d . . .
H6A H 0.1789 0.2664 0.2030 0.068 Uiso 1 1 calc R . .
C7 C 0.0867(4) 0.1707(3) 0.1405(2) 0.0734(12) Uani 1 1 d . . .
H7B H 0.0162 0.1909 0.1385 0.088 Uiso 1 1 calc R . .
C8 C 0.0940(4) 0.0956(3) 0.1046(3) 0.0803(14) Uani 1 1 d . . .
H8A H 0.0283 0.0651 0.0786 0.096 Uiso 1 1 calc R . .
C9 C 0.1980(4) 0.0660(2) 0.1073(2) 0.0676(11) Uani 1 1 d . . .
H9A H 0.2032 0.0155 0.0829 0.081 Uiso 1 1 calc R . .
C10 C 0.2940(4) 0.1107(2) 0.1460(2) 0.0558(10) Uani 1 1 d . . .
H10A H 0.3643 0.0902 0.1476 0.067 Uiso 1 1 calc R . .
C11 C 0.5029(3) 0.5254(2) 0.3677(2) 0.0572(10) Uani 1 1 d . . .
C12 C 0.4075(3) 0.5625(2) 0.3613(2) 0.0648(11) Uani 1 1 d . . .
H12A H 0.4096 0.6165 0.3569 0.078 Uiso 1 1 calc R . .
C13 C 0.3069(3) 0.5036(2) 0.3626(2) 0.0505(9) Uani 1 1 d . . .
C14 C 0.6332(4) 0.5618(2) 0.3722(3) 0.0907(17) Uani 1 1 d . . .
H14B H 0.6792 0.5204 0.3761 0.136 Uiso 1 1 calc R . .
H14C H 0.6489 0.6023 0.4129 0.136 Uiso 1 1 calc R . .
H14D H 0.6549 0.5858 0.3304 0.136 Uiso 1 1 calc R . .
C15 C 0.1835(4) 0.5149(2) 0.3603(3) 0.0675(12) Uani 1 1 d . . .
C16 C 0.0981(4) 0.4749(3) 0.3992(3) 0.0894(16) Uani 1 1 d . . .
H16A H 0.1167 0.4373 0.4266 0.107 Uiso 1 1 calc R . .
C17 C -0.0205(5) 0.4920(4) 0.3972(4) 0.135(3) Uani 1 1 d . . .
H17A H -0.0815 0.4643 0.4215 0.162 Uiso 1 1 calc R . .
C18 C -0.0415(6) 0.5499(5) 0.3587(6) 0.169(4) Uani 1 1 d . . .
H18A H -0.1165 0.5646 0.3608 0.203 Uiso 1 1 calc R . .
C19 C 0.0428(6) 0.5884(4) 0.3164(5) 0.148(3) Uani 1 1 d . . .
H19A H 0.0231 0.6244 0.2877 0.178 Uiso 1 1 calc R . .
C20 C 0.1551(4) 0.5718(3) 0.3183(3) 0.0949(17) Uani 1 1 d . . .
H20A H 0.2140 0.5982 0.2918 0.114 Uiso 1 1 calc R . .
C21 C 0.5631(3) 0.3002(2) 0.47683(19) 0.0504(9) Uani 1 1 d . . .
C22 C 0.4895(3) 0.2467(2) 0.51182(19) 0.0561(10) Uani 1 1 d . . .
H22A H 0.5124 0.2176 0.5456 0.067 Uiso 1 1 calc R . .
C23 C 0.3739(3) 0.2444(2) 0.48700(18) 0.0442(8) Uani 1 1 d . . .
C24 C 0.6959(3) 0.3275(3) 0.4842(2) 0.0739(13) Uani 1 1 d . . .
H24A H 0.7212 0.3657 0.4523 0.111 Uiso 1 1 calc R . .
H24B H 0.7348 0.2818 0.4732 0.111 Uiso 1 1 calc R . .
H24C H 0.7166 0.3524 0.5319 0.111 Uiso 1 1 calc R . .
C25 C 0.2627(3) 0.1997(2) 0.51061(18) 0.0496(9) Uani 1 1 d . . .
C26 C 0.2568(4) 0.1208(2) 0.5241(2) 0.0631(11) Uani 1 1 d . . .
H26A H 0.3225 0.0956 0.5157 0.076 Uiso 1 1 calc R . .
C27 C 0.1528(5) 0.0793(3) 0.5503(2) 0.0830(15) Uani 1 1 d . . .
H27A H 0.1490 0.0265 0.5591 0.100 Uiso 1 1 calc R . .
C28 C 0.0568(5) 0.1167(4) 0.5628(3) 0.0934(17) Uani 1 1 d . . .
H28A H -0.0120 0.0894 0.5808 0.112 Uiso 1 1 calc R . .
C29 C 0.0608(4) 0.1938(3) 0.5491(2) 0.0833(15) Uani 1 1 d . . .
H29A H -0.0057 0.2183 0.5570 0.100 Uiso 1 1 calc R . .
C30 C 0.1629(3) 0.2354(3) 0.5236(2) 0.0618(11) Uani 1 1 d . . .
H30A H 0.1650 0.2881 0.5150 0.074 Uiso 1 1 calc R . .
C31 C 0.0774(3) 0.1673(2) 0.34124(18) 0.0450(8) Uani 1 1 d . . .
C32 C 0.2171(4) 0.0773(2) 0.3302(2) 0.0678(12) Uani 1 1 d . . .
H32A H 0.3017 0.0786 0.3319 0.102 Uiso 1 1 calc R . .
H32B H 0.1849 0.0511 0.2848 0.102 Uiso 1 1 calc R . .
H32C H 0.1802 0.0480 0.3664 0.102 Uiso 1 1 calc R . .
C33 C -0.1261(3) 0.1125(2) 0.3329(2) 0.0544(10) Uani 1 1 d . . .
C34 C -0.1861(4) 0.1277(3) 0.3949(3) 0.0716(12) Uani 1 1 d . . .
H34A H -0.1443 0.1386 0.4380 0.086 Uiso 1 1 calc R . .
C35 C -0.3078(4) 0.1268(3) 0.3931(3) 0.0874(15) Uani 1 1 d . . .
H35A H -0.3479 0.1370 0.4349 0.105 Uiso 1 1 calc R . .
C36 C -0.3695(4) 0.1107(3) 0.3287(4) 0.0909(17) Uani 1 1 d . . .
H36A H -0.4513 0.1101 0.3272 0.109 Uiso 1 1 calc R . .
C37 C -0.3105(4) 0.0957(3) 0.2677(3) 0.0892(16) Uani 1 1 d . . .
H37A H -0.3522 0.0856 0.2245 0.107 Uiso 1 1 calc R . .
C38 C -0.1900(4) 0.0955(3) 0.2693(3) 0.0707(12) Uani 1 1 d . . .
H38A H -0.1510 0.0839 0.2273 0.085 Uiso 1 1 calc R . .
C39 C 0.4904(3) 0.4748(2) 0.1380(2) 0.0565(10) Uani 1 1 d . . .
C40 C 0.3752(3) 0.4370(2) 0.1435(2) 0.0636(11) Uani 1 1 d . . .
H40A H 0.3490 0.3829 0.1476 0.076 Uiso 1 1 calc R . .
C41 C 0.3052(3) 0.4955(2) 0.1419(2) 0.0501(9) Uani 1 1 d . . .
C42 C 0.6022(4) 0.4395(2) 0.1338(3) 0.0909(17) Uani 1 1 d . . .
H42A H 0.6697 0.4814 0.1300 0.136 Uiso 1 1 calc R . .
H42B H 0.5971 0.3990 0.0930 0.136 Uiso 1 1 calc R . .
H42C H 0.6115 0.4156 0.1756 0.136 Uiso 1 1 calc R . .
C43 C 0.1749(3) 0.4828(2) 0.1438(3) 0.0652(12) Uani 1 1 d . . .
C44 C 0.1159(4) 0.4267(3) 0.1832(3) 0.1014(19) Uani 1 1 d . . .
H44A H 0.1607 0.4007 0.2102 0.122 Uiso 1 1 calc R . .
C45 C -0.0040(6) 0.4081(4) 0.1841(5) 0.148(3) Uani 1 1 d . . .
H45A H -0.0417 0.3708 0.2119 0.177 Uiso 1 1 calc R . .
C46 C -0.0683(5) 0.4451(5) 0.1434(5) 0.152(3) Uani 1 1 d . . .
H46A H -0.1509 0.4294 0.1413 0.183 Uiso 1 1 calc R . .
C47 C -0.0181(5) 0.5046(4) 0.1050(4) 0.136(3) Uani 1 1 d . . .
H47 H -0.0649 0.5324 0.0811 0.163 Uiso 1 1 calc R . .
C48 C 0.1107(4) 0.5220(3) 0.1034(3) 0.0880(16) Uani 1 1 d . . .
H48A H 0.1493 0.5589 0.0757 0.106 Uiso 1 1 calc R . .
C49 C 0.6933(3) 0.7153(2) 0.24669(19) 0.0472(9) Uani 1 1 d . . .
C50 C 0.6549(3) 0.7709(2) 0.2963(2) 0.0534(9) Uani 1 1 d . . .
H50A H 0.6998 0.8027 0.3340 0.064 Uiso 1 1 calc R . .
C51 C 0.5366(3) 0.7704(2) 0.27943(17) 0.0426(8) Uani 1 1 d . . .
C52 C 0.8139(3) 0.6921(3) 0.2394(2) 0.0672(12) Uani 1 1 d . . .
H52A H 0.8129 0.6515 0.1990 0.101 Uiso 1 1 calc R . .
H52B H 0.8338 0.6712 0.2812 0.101 Uiso 1 1 calc R . .
H52C H 0.8723 0.7387 0.2333 0.101 Uiso 1 1 calc R . .
C53 C 0.4551(3) 0.8184(2) 0.31843(17) 0.0453(8) Uani 1 1 d . . .
C54 C 0.4998(4) 0.8951(2) 0.35325(19) 0.0547(9) Uani 1 1 d . . .
H54A H 0.5798 0.9175 0.3493 0.066 Uiso 1 1 calc R . .
C55 C 0.4259(4) 0.9387(3) 0.3940(2) 0.0693(12) Uani 1 1 d . . .
H55A H 0.4564 0.9902 0.4170 0.083 Uiso 1 1 calc R . .
C56 C 0.3089(5) 0.9065(3) 0.4004(2) 0.0749(13) Uani 1 1 d . . .
H56A H 0.2602 0.9355 0.4286 0.090 Uiso 1 1 calc R . .
C57 C 0.2624(4) 0.8310(3) 0.3651(2) 0.0699(12) Uani 1 1 d . . .
H57A H 0.1819 0.8096 0.3687 0.084 Uiso 1 1 calc R . .
C58 C 0.3358(3) 0.7870(2) 0.3243(2) 0.0543(9) Uani 1 1 d . . .
H58A H 0.3042 0.7360 0.3007 0.065 Uiso 1 1 calc R . .
C59 C 0.6635(3) 0.6964(2) 0.02413(19) 0.0511(9) Uani 1 1 d . . .
C60 C 0.6165(3) 0.7475(2) -0.0130(2) 0.0571(10) Uani 1 1 d . . .
H60A H 0.6530 0.7749 -0.0484 0.069 Uiso 1 1 calc R . .
C61 C 0.5026(3) 0.7500(2) 0.01296(18) 0.0450(8) Uani 1 1 d . . .
C62 C 0.7830(3) 0.6702(3) 0.0168(2) 0.0712(12) Uani 1 1 d . . .
H62A H 0.7906 0.6343 0.0505 0.107 Uiso 1 1 calc R . .
H62B H 0.8453 0.7168 0.0255 0.107 Uiso 1 1 calc R . .
H62C H 0.7892 0.6430 -0.0301 0.107 Uiso 1 1 calc R . .
C63 C 0.4132(3) 0.7933(2) -0.01090(18) 0.0480(9) Uani 1 1 d . . .
C64 C 0.4470(4) 0.8720(2) -0.0253(2) 0.0608(10) Uani 1 1 d . . .
H64A H 0.5260 0.8979 -0.0175 0.073 Uiso 1 1 calc R . .
C65 C 0.3646(5) 0.9124(3) -0.0511(2) 0.0742(13) Uani 1 1 d . . .
H65A H 0.3883 0.9650 -0.0606 0.089 Uiso 1 1 calc R . .
C66 C 0.2485(5) 0.8749(3) -0.0625(2) 0.0851(15) Uani 1 1 d . . .
H66A H 0.1932 0.9020 -0.0798 0.102 Uiso 1 1 calc R . .
C67 C 0.2129(4) 0.7968(3) -0.0484(2) 0.0788(14) Uani 1 1 d . . .
H67A H 0.1337 0.7714 -0.0561 0.095 Uiso 1 1 calc R . .
C68 C 0.2947(3) 0.7567(3) -0.0229(2) 0.0601(10) Uani 1 1 d . . .
H68A H 0.2702 0.7042 -0.0136 0.072 Uiso 1 1 calc R . .
C69 C 0.2460(3) 0.8286(2) 0.16113(19) 0.0470(8) Uani 1 1 d . . .
C70 C 0.4312(3) 0.9217(2) 0.1700(2) 0.0685(12) Uani 1 1 d . . .
H70A H 0.5155 0.9220 0.1698 0.103 Uiso 1 1 calc R . .
H70B H 0.4109 0.9501 0.2141 0.103 Uiso 1 1 calc R . .
H70C H 0.4094 0.9479 0.1318 0.103 Uiso 1 1 calc R . .
C71 C 0.0703(3) 0.8826(2) 0.1653(2) 0.0539(10) Uani 1 1 d . . .
C72 C 0.0075(4) 0.8684(3) 0.1015(3) 0.0711(12) Uani 1 1 d . . .
H72A H 0.0466 0.8571 0.0595 0.085 Uiso 1 1 calc R . .
C73 C -0.1132(4) 0.8708(3) 0.0996(3) 0.0886(15) Uani 1 1 d . . .
H73A H -0.1552 0.8612 0.0566 0.106 Uiso 1 1 calc R . .
C74 C -0.1710(4) 0.8874(3) 0.1618(4) 0.0983(19) Uani 1 1 d . . .
H74A H -0.2523 0.8887 0.1610 0.118 Uiso 1 1 calc R . .
C75 C -0.1093(5) 0.9019(3) 0.2236(4) 0.0947(17) Uani 1 1 d . . .
H75A H -0.1484 0.9138 0.2654 0.114 Uiso 1 1 calc R . .
C76 C 0.0105(4) 0.8994(3) 0.2261(3) 0.0726(12) Uani 1 1 d . . .
H76A H 0.0514 0.9093 0.2695 0.087 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'
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 93.19(11) . . y
N3 Zn1 N2 91.32(11) . . y
N1 Zn1 N2 91.19(11) . . y
N3 Zn1 S1 125.00(8) . . y
N1 Zn1 S1 126.97(8) . . y
N2 Zn1 S1 119.41(8) . . y
N10 Zn2 N9 92.74(11) . . y
N10 Zn2 N8 91.23(11) . . y
N9 Zn2 N8 91.78(11) . . y
N10 Zn2 S2 125.26(8) . . y
N9 Zn2 S2 127.19(8) . . y
N8 Zn2 S2 118.89(8) . . y
C3 N1 N4 106.2(3) . . y
C3 N1 Zn1 139.1(2) . . y
N4 N1 Zn1 113.2(2) . . y
C13 N2 N5 106.2(3) . . y
C13 N2 Zn1 140.4(2) . . y
N5 N2 Zn1 112.17(19) . . y
C23 N3 N6 106.9(3) . . y
C23 N3 Zn1 137.4(2) . . y
N6 N3 Zn1 113.5(2) . . y
C1 N4 N1 109.9(3) . . y
C1 N4 B1 129.8(3) . . y
N1 N4 B1 119.9(3) . . y
C11 N5 N2 109.5(3) . . y
C11 N5 B1 128.7(3) . . y
N2 N5 B1 121.4(3) . . y
C21 N6 N3 109.1(3) . . y
C21 N6 B1 129.7(3) . . y
N3 N6 B1 120.0(3) . . y
C31 N7 C33 121.5(3) . . y
C41 N8 N11 106.0(3) . . y
C41 N8 Zn2 140.6(2) . . y
N11 N8 Zn2 112.52(19) . . y
C51 N9 N12 106.4(3) . . y
C51 N9 Zn2 139.3(2) . . y
N12 N9 Zn2 113.0(2) . . y
C61 N10 N13 106.7(3) . . y
C61 N10 Zn2 138.2(2) . . y
N13 N10 Zn2 113.4(2) . . y
C39 N11 N8 110.0(3) . . y
C39 N11 B2 129.0(3) . . y
N8 N11 B2 120.8(2) . . y
C49 N12 N9 109.7(3) . . y
C49 N12 B2 129.8(3) . . y
N9 N12 B2 120.2(3) . . y
C59 N13 N10 109.5(3) . . y
C59 N13 B2 129.5(3) . . y
N10 N13 B2 120.0(3) . . y
C69 N14 C71 122.8(3) . . y
C31 O1 C32 117.0(3) . . y
C69 O2 C70 117.1(3) . . y
C31 S1 Zn1 93.18(11) . . y
C69 S2 Zn2 93.24(12) . . y
N5 B1 N6 111.0(3) . . y
N5 B1 N4 109.4(3) . . y
N6 B1 N4 107.5(3) . . y
N12 B2 N11 110.0(3) . . y
N12 B2 N13 108.1(3) . . y
N11 B2 N13 110.3(3) . . y
N4 C1 C2 107.7(3) . . y
N4 C1 C4 123.4(3) . . y
C2 C1 C4 128.9(3) . . y
C1 C2 C3 106.6(3) . . y
N1 C3 C2 109.7(3) . . y
N1 C3 C5 122.6(3) . . y
C2 C3 C5 127.7(3) . . y
C6 C5 C10 118.1(3) . . y
C6 C5 C3 122.4(3) . . y
C10 C5 C3 119.4(3) . . y
C5 C6 C7 121.0(4) . . y
C8 C7 C6 119.8(4) . . y
C9 C8 C7 120.0(4) . . y
C10 C9 C8 119.9(4) . . y
C9 C10 C5 121.2(4) . . y
N5 C11 C12 108.3(3) . . y
N5 C11 C14 123.0(3) . . y
C12 C11 C14 128.7(4) . . y
C11 C12 C13 106.2(3) . . y
N2 C13 C12 109.8(3) . . y
N2 C13 C15 123.6(3) . . y
C12 C13 C15 126.5(3) . . y
C16 C15 C20 120.7(4) . . y
C16 C15 C13 121.6(4) . . y
C20 C15 C13 117.7(4) . . y
C15 C16 C17 118.7(6) . . y
C18 C17 C16 118.2(6) . . y
C17 C18 C19 123.6(6) . . y
C20 C19 C18 117.8(7) . . y
C19 C20 C15 120.8(6) . . y
N6 C21 C22 108.1(3) . . y
N6 C21 C24 122.3(3) . . y
C22 C21 C24 129.5(3) . . y
C21 C22 C23 106.7(3) . . y
N3 C23 C22 109.1(3) . . y
N3 C23 C25 122.9(3) . . y
C22 C23 C25 127.9(3) . . y
C30 C25 C26 118.2(4) . . y
C30 C25 C23 121.6(3) . . y
C26 C25 C23 120.1(4) . . y
C25 C26 C27 120.4(4) . . y
C28 C27 C26 119.6(5) . . y
C27 C28 C29 120.7(4) . . y
C28 C29 C30 120.2(5) . . y
C29 C30 C25 120.9(4) . . y
N7 C31 O1 119.8(3) . . y
N7 C31 S1 130.0(3) . . y
O1 C31 S1 110.3(2) . . y
C38 C33 C34 119.0(4) . . y
C38 C33 N7 119.8(4) . . y
C34 C33 N7 120.9(4) . . y
C35 C34 C33 120.4(5) . . y
C34 C35 C36 119.6(5) . . y
C37 C36 C35 120.0(5) . . y
C36 C37 C38 120.6(5) . . y
C37 C38 C33 120.4(5) . . y
N11 C39 C40 107.9(3) . . y
N11 C39 C42 123.1(3) . . y
C40 C39 C42 128.9(3) . . y
C39 C40 C41 106.2(3) . . y
N8 C41 C40 109.9(3) . . y
N8 C41 C43 123.9(3) . . y
C40 C41 C43 126.2(3) . . y
C48 C43 C44 119.8(4) . . y
C48 C43 C41 121.0(4) . . y
C44 C43 C41 119.1(4) . . y
C45 C44 C43 122.6(6) . . y
C44 C45 C46 118.2(7) . . y
C45 C46 C47 123.5(6) . . y
C46 C47 C48 117.0(6) . . y
C43 C48 C47 118.7(5) . . y
N12 C49 C50 107.6(3) . . y
N12 C49 C52 123.2(3) . . y
C50 C49 C52 129.2(3) . . y
C49 C50 C51 106.7(3) . . y
N9 C51 C50 109.6(3) . . y
N9 C51 C53 123.2(3) . . y
C50 C51 C53 127.2(3) . . y
C58 C53 C54 118.7(3) . . y
C58 C53 C51 121.4(3) . . y
C54 C53 C51 119.8(3) . . y
C55 C54 C53 120.4(4) . . y
C56 C55 C54 120.3(4) . . y
C55 C56 C57 120.1(4) . . y
C56 C57 C58 119.9(4) . . y
C53 C58 C57 120.5(4) . . y
N13 C59 C60 108.1(3) . . y
N13 C59 C62 123.0(3) . . y
C60 C59 C62 128.8(4) . . y
C59 C60 C61 106.0(3) . . y
N10 C61 C60 109.6(3) . . y
N10 C61 C63 122.4(3) . . y
C60 C61 C63 127.9(3) . . y
C68 C63 C64 118.0(4) . . y
C68 C63 C61 121.7(3) . . y
C64 C63 C61 120.2(3) . . y
C65 C64 C63 120.8(4) . . y
C66 C65 C64 119.9(4) . . y
C65 C66 C67 120.2(4) . . y
C68 C67 C66 119.8(5) . . y
C67 C68 C63 121.1(4) . . y
N14 C69 O2 119.2(3) . . y
N14 C69 S2 130.1(3) . . y
O2 C69 S2 110.7(2) . . y
C76 C71 C72 118.6(4) . . y
C76 C71 N14 120.5(4) . . y
C72 C71 N14 120.6(4) . . y
C73 C72 C71 120.3(5) . . y
C74 C73 C72 119.7(5) . . y
C75 C74 C73 119.7(5) . . y
C74 C75 C76 121.1(5) . . y
C71 C76 C75 120.6(5) . . y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.052(3) . y
Zn1 N1 2.065(3) . y
Zn1 N2 2.074(3) . y
Zn1 S1 2.2680(9) . y
Zn2 N10 2.053(3) . y
Zn2 N9 2.067(3) . y
Zn2 N8 2.068(3) . y
Zn2 S2 2.2673(9) . y
N1 C3 1.346(4) . y
N1 N4 1.379(3) . y
N2 C13 1.337(4) . y
N2 N5 1.377(3) . y
N3 C23 1.344(4) . y
N3 N6 1.382(3) . y
N4 C1 1.349(4) . y
N4 B1 1.552(5) . y
N5 C11 1.340(4) . y
N5 B1 1.532(5) . y
N6 C21 1.351(4) . y
N6 B1 1.541(5) . y
N7 C31 1.260(4) . y
N7 C33 1.416(4) . y
N8 C41 1.338(4) . y
N8 N11 1.372(3) . y
N9 C51 1.344(4) . y
N9 N12 1.376(3) . y
N10 C61 1.341(4) . y
N10 N13 1.373(3) . y
N11 C39 1.340(4) . y
N11 B2 1.546(5) . y
N12 C49 1.352(4) . y
N12 B2 1.532(5) . y
N13 C59 1.351(4) . y
N13 B2 1.546(5) . y
N14 C69 1.256(4) . y
N14 C71 1.411(4) . y
O1 C31 1.360(4) . y
O1 C32 1.439(4) . y
O2 C69 1.367(4) . y
O2 C70 1.437(4) . y
S1 C31 1.755(4) . y
S2 C69 1.743(4) . y
C1 C2 1.372(5) . y
C1 C4 1.498(5) . y
C2 C3 1.388(5) . y
C3 C5 1.468(5) . y
C5 C6 1.375(5) . y
C5 C10 1.392(5) . y
C6 C7 1.379(5) . y
C7 C8 1.378(6) . y
C8 C9 1.371(6) . y
C9 C10 1.367(5) . y
C11 C12 1.362(5) . y
C11 C14 1.500(5) . y
C12 C13 1.385(5) . y
C13 C15 1.454(5) . y
C15 C16 1.367(6) . y
C15 C20 1.418(6) . y
C16 C17 1.433(7) . y
C17 C18 1.361(10) . y
C18 C19 1.388(10) . y
C19 C20 1.359(7) . y
C21 C22 1.368(5) . y
C21 C24 1.502(5) . y
C22 C23 1.392(5) . y
C23 C25 1.462(5) . y
C25 C30 1.387(5) . y
C25 C26 1.392(5) . y
C26 C27 1.398(6) . y
C27 C28 1.364(7) . y
C28 C29 1.365(7) . y
C29 C30 1.376(5) . y
C33 C38 1.385(6) . y
C33 C34 1.384(6) . y
C34 C35 1.384(6) . y
C35 C36 1.385(7) . y
C36 C37 1.363(7) . y
C37 C38 1.373(6) . y
C39 C40 1.366(5) . y
C39 C42 1.499(5) . y
C40 C41 1.383(5) . y
C41 C43 1.462(5) . y
C43 C48 1.373(6) . y
C43 C44 1.379(6) . y
C44 C45 1.347(7) . y
C45 C46 1.354(10) . y
C46 C47 1.374(9) . y
C47 C48 1.445(7) . y
C49 C50 1.371(5) . y
C49 C52 1.497(5) . y
C50 C51 1.384(5) . y
C51 C53 1.477(5) . y
C53 C58 1.379(5) . y
C53 C54 1.388(5) . y
C54 C55 1.388(5) . y
C55 C56 1.360(6) . y
C56 C57 1.378(6) . y
C57 C58 1.389(5) . y
C59 C60 1.372(5) . y
C59 C62 1.505(5) . y
C60 C61 1.394(5) . y
C61 C63 1.465(5) . y
C63 C68 1.387(5) . y
C63 C64 1.390(5) . y
C64 C65 1.383(5) . y
C65 C66 1.365(6) . y
C66 C67 1.381(7) . y
C67 C68 1.373(5) . y
C71 C76 1.369(6) . y
C71 C72 1.382(6) . y
C72 C73 1.383(6) . y
C73 C74 1.377(7) . y
C74 C75 1.343(8) . y
C75 C76 1.373(6) . 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.
;
