#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309956.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_4309956
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            'C81 H82 B2 N12 O3 S8 Zn2'
_chemical_formula_weight         1680.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.062(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.490(5)
_cell_length_b                   12.210(3)
_cell_length_c                   34.559(5)
_cell_measurement_temperature    293(2)
_cell_volume                     8555(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.1442
_diffrn_reflns_av_sigmaI/netI    0.1635
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            75530
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.809
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3495
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         20866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0653
_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)+(0.0906P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                8716
_reflns_number_total             20866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0508270si20050523_114753_04.cif
_cod_data_source_block           mohm
_cod_database_code               4309956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.19404(3) 0.87482(5) 0.31087(2) 0.03690(17) Uani 1 1 d . . .
S1 S 0.20288(7) 0.97518(12) 0.37298(5) 0.0428(4) Uani 1 1 d . . .
S2 S 0.24463(6) 0.98168(10) 0.28711(5) 0.0333(3) Uani 1 1 d . . .
S3 S 0.07964(6) 0.86676(12) 0.24233(5) 0.0410(3) Uani 1 1 d . . .
S4 S 0.24397(9) 0.71051(13) 0.33418(7) 0.0623(5) Uani 1 1 d . . .
N1 N 0.0997(2) 1.1078(3) 0.29676(16) 0.0369(10) Uani 1 1 d . . .
N2 N 0.0947(2) 1.0544(4) 0.35455(16) 0.0417(11) Uani 1 1 d . . .
N3 N 0.19836(19) 1.1605(3) 0.30422(15) 0.0336(10) Uani 1 1 d . . .
N4 N 0.30504(19) 1.1531(3) 0.35207(15) 0.0311(10) Uani 1 1 d . . .
N5 N 0.09618(19) 1.0741(3) 0.22008(16) 0.0343(10) Uani 1 1 d . . .
N6 N 0.0611(2) 0.9520(4) 0.16160(16) 0.0392(11) Uani 1 1 d . . .
B1 B 0.1224(3) 1.1440(5) 0.2671(2) 0.0339(14) Uani 1 1 d . . .
H1 H 0.1036 1.2172 0.2540 0.041 Uiso 1 1 calc R . .
C1 C 0.0438(3) 1.1520(5) 0.2862(2) 0.0459(15) Uani 1 1 d . . .
H1A H 0.0133 1.1969 0.2588 0.055 Uiso 1 1 calc R . .
C2 C 0.0406(3) 1.1205(5) 0.3210(2) 0.0505(16) Uani 1 1 d . . .
H2 H 0.0081 1.1393 0.3227 0.061 Uiso 1 1 calc R . .
C3 C 0.1305(2) 1.0476(4) 0.3393(2) 0.0361(12) Uani 1 1 d . . .
C4 C 0.1107(3) 1.0016(5) 0.3981(2) 0.0486(15) Uani 1 1 d . . .
C5 C 0.1569(3) 1.0481(6) 0.4454(2) 0.0603(19) Uani 1 1 d . . .
C6 C 0.1677(3) 0.9917(8) 0.4855(3) 0.079(3) Uani 1 1 d . . .
H6 H 0.1976 1.0202 0.5180 0.095 Uiso 1 1 calc R . .
C7 C 0.1363(5) 0.8976(8) 0.4787(3) 0.094(3) Uani 1 1 d . . .
H7 H 0.1453 0.8620 0.5063 0.113 Uiso 1 1 calc R . .
C8 C 0.0917(4) 0.8543(7) 0.4318(3) 0.087(3) Uani 1 1 d . . .
H8 H 0.0701 0.7897 0.4277 0.105 Uiso 1 1 calc R . .
C9 C 0.0777(3) 0.9046(6) 0.3902(2) 0.0605(18) Uani 1 1 d . . .
C10 C 0.0298(3) 0.8550(7) 0.3391(3) 0.088(3) Uani 1 1 d . . .
H10A H 0.0261 0.9004 0.3147 0.132 Uiso 1 1 calc R . .
H10B H -0.0126 0.8491 0.3305 0.132 Uiso 1 1 calc R . .
H10C H 0.0448 0.7835 0.3391 0.132 Uiso 1 1 calc R . .
C11 C 0.1916(3) 1.1520(7) 0.4508(3) 0.093(3) Uani 1 1 d . . .
H11A H 0.2218 1.1732 0.4858 0.140 Uiso 1 1 calc R . .
H11B H 0.1597 1.2091 0.4313 0.140 Uiso 1 1 calc R . .
H11C H 0.2154 1.1400 0.4390 0.140 Uiso 1 1 calc R . .
C12 C 0.2249(3) 1.2507(4) 0.3360(2) 0.0384(13) Uani 1 1 d . . .
H12 H 0.2011 1.3050 0.3370 0.046 Uiso 1 1 calc R . .
C13 C 0.2897(3) 1.2464(4) 0.36474(19) 0.0373(13) Uani 1 1 d . . .
H13 H 0.3196 1.2974 0.3891 0.045 Uiso 1 1 calc R . .
C14 C 0.2483(2) 1.1011(4) 0.31442(18) 0.0300(11) Uani 1 1 d . . .
C15 C 0.3715(2) 1.1240(4) 0.37311(19) 0.0318(11) Uani 1 1 d . . .
C16 C 0.4042(2) 1.0402(4) 0.40851(19) 0.0346(12) Uani 1 1 d . . .
C17 C 0.4698(3) 1.0227(5) 0.4311(2) 0.0429(14) Uani 1 1 d . . .
H17 H 0.4934 0.9672 0.4549 0.051 Uiso 1 1 calc R . .
C18 C 0.5003(3) 1.0875(5) 0.4185(2) 0.0478(15) Uani 1 1 d . . .
H18 H 0.5444 1.0753 0.4341 0.057 Uiso 1 1 calc R . .
C19 C 0.4662(3) 1.1695(5) 0.3833(2) 0.0481(15) Uani 1 1 d . . .
H19 H 0.4874 1.2123 0.3753 0.058 Uiso 1 1 calc R . .
C20 C 0.4012(3) 1.1891(4) 0.3598(2) 0.0380(13) Uani 1 1 d . . .
C21 C 0.3639(3) 1.2778(5) 0.3212(2) 0.0561(17) Uani 1 1 d . . .
H21A H 0.3194 1.2798 0.3089 0.084 Uiso 1 1 calc R . .
H21B H 0.3634 1.2637 0.2937 0.084 Uiso 1 1 calc R . .
H21C H 0.3848 1.3470 0.3364 0.084 Uiso 1 1 calc R . .
C22 C 0.3730(3) 0.9690(5) 0.4230(2) 0.0475(15) Uani 1 1 d . . .
H22A H 0.4048 0.9171 0.4480 0.071 Uiso 1 1 calc R . .
H22B H 0.3364 0.9307 0.3937 0.071 Uiso 1 1 calc R . .
H22C H 0.3578 1.0134 0.4366 0.071 Uiso 1 1 calc R . .
C23 C 0.0883(2) 1.1232(5) 0.1805(2) 0.0397(13) Uani 1 1 d . . .
H23 H 0.0969 1.1963 0.1792 0.048 Uiso 1 1 calc R . .
C24 C 0.0665(3) 1.0490(5) 0.1443(2) 0.0463(14) Uani 1 1 d . . .
H24 H 0.0568 1.0607 0.1135 0.056 Uiso 1 1 calc R . .
C25 C 0.0795(2) 0.9673(4) 0.20820(19) 0.0341(12) Uani 1 1 d . . .
C26 C 0.0378(3) 0.8507(5) 0.1334(2) 0.0434(14) Uani 1 1 d . . .
C27 C -0.0294(3) 0.8395(6) 0.0927(2) 0.0563(17) Uani 1 1 d . . .
C28 C -0.0496(3) 0.7406(7) 0.0664(2) 0.069(2) Uani 1 1 d . . .
H28 H -0.0942 0.7307 0.0391 0.083 Uiso 1 1 calc R . .
C29 C -0.0071(4) 0.6584(7) 0.0790(3) 0.082(2) Uani 1 1 d . . .
H29 H -0.0224 0.5933 0.0607 0.099 Uiso 1 1 calc R . .
C30 C 0.0583(3) 0.6727(6) 0.1188(3) 0.070(2) Uani 1 1 d . . .
H30 H 0.0873 0.6157 0.1277 0.084 Uiso 1 1 calc R . .
C31 C 0.0832(3) 0.7694(5) 0.1464(2) 0.0535(16) Uani 1 1 d . . .
C32 C 0.1556(3) 0.7829(6) 0.1880(3) 0.075(2) Uani 1 1 d . . .
H32A H 0.1643 0.8539 0.2031 0.112 Uiso 1 1 calc R . .
H32B H 0.1778 0.7760 0.1746 0.112 Uiso 1 1 calc R . .
H32C H 0.1713 0.7274 0.2132 0.112 Uiso 1 1 calc R . .
C33 C -0.0770(3) 0.9283(7) 0.0787(3) 0.092(3) Uani 1 1 d . . .
H33A H -0.0537 0.9893 0.1012 0.137 Uiso 1 1 calc R . .
H33B H -0.1087 0.9016 0.0814 0.137 Uiso 1 1 calc R . .
H33C H -0.0992 0.9512 0.0446 0.137 Uiso 1 1 calc R . .
C34 C 0.1838(3) 0.6327(6) 0.3294(3) 0.069(2) Uani 1 1 d . . .
C35 C 0.1671(4) 0.6562(6) 0.3593(4) 0.095(3) Uani 1 1 d . . .
H35 H 0.1873 0.7148 0.3817 0.114 Uiso 1 1 calc R . .
C36 C 0.1210(5) 0.5945(8) 0.3565(5) 0.124(4) Uani 1 1 d . . .
H36 H 0.1097 0.6123 0.3762 0.148 Uiso 1 1 calc R . .
C37 C 0.0929(5) 0.5085(9) 0.3248(5) 0.119(4) Uani 1 1 d . . .
H37 H 0.0620 0.4672 0.3231 0.143 Uiso 1 1 calc R . .
C38 C 0.1075(5) 0.4792(7) 0.2952(4) 0.101(3) Uani 1 1 d . . .
H38 H 0.0872 0.4192 0.2737 0.121 Uiso 1 1 calc R . .
C39 C 0.1536(4) 0.5411(6) 0.2978(3) 0.096(3) Uani 1 1 d . . .
H39 H 0.1646 0.5212 0.2780 0.115 Uiso 1 1 calc R . .
Zn2 Zn 0.46228(3) 0.05141(5) 0.15011(2) 0.03402(17) Uani 1 1 d . . .
S5 S 0.53472(7) 0.14066(11) 0.22924(5) 0.0373(3) Uani 1 1 d . . .
S6 S 0.49512(6) 0.10545(11) 0.10357(5) 0.0340(3) Uani 1 1 d . . .
S7 S 0.35829(6) 0.13556(11) 0.10855(5) 0.0361(3) Uani 1 1 d . . .
S8 S 0.46857(7) -0.12992(11) 0.16553(6) 0.0469(4) Uani 1 1 d . . .
N7 N 0.53879(19) 0.3094(3) 0.17779(14) 0.0312(10) Uani 1 1 d . . .
N8 N 0.6336(2) 0.2373(3) 0.23891(15) 0.0363(10) Uani 1 1 d . . .
N9 N 0.43277(19) 0.3041(3) 0.08549(14) 0.0301(9) Uani 1 1 d . . .
N10 N 0.40451(19) 0.2199(3) 0.01860(15) 0.0306(9) Uani 1 1 d . . .
N11 N 0.4255(2) 0.3295(3) 0.15613(15) 0.0311(9) Uani 1 1 d . . .
N12 N 0.3611(2) 0.2754(3) 0.17075(15) 0.0328(10) Uani 1 1 d . . .
B2 B 0.4668(3) 0.3491(5) 0.1389(2) 0.0305(13) Uani 1 1 d . . .
H2A H 0.4691 0.4287 0.1366 0.037 Uiso 1 1 calc R . .
C40 C 0.5868(2) 0.3610(4) 0.17930(19) 0.0362(12) Uani 1 1 d . . .
H40 H 0.5796 0.4166 0.1579 0.043 Uiso 1 1 calc R . .
C41 C 0.6448(3) 0.3167(4) 0.2169(2) 0.0416(13) Uani 1 1 d . . .
H41 H 0.6855 0.3358 0.2265 0.050 Uiso 1 1 calc R . .
C42 C 0.5682(2) 0.2325(4) 0.21428(19) 0.0333(12) Uani 1 1 d . . .
C43 C 0.6846(3) 0.1812(5) 0.2849(2) 0.0423(14) Uani 1 1 d . . .
C44 C 0.7058(3) 0.2281(5) 0.3300(2) 0.0534(16) Uani 1 1 d . . .
C45 C 0.7566(4) 0.1756(7) 0.3740(3) 0.080(2) Uani 1 1 d . . .
H45 H 0.7733 0.2056 0.4050 0.096 Uiso 1 1 calc R . .
C46 C 0.7829(4) 0.0800(7) 0.3730(3) 0.085(3) Uani 1 1 d . . .
H46 H 0.8163 0.0450 0.4031 0.103 Uiso 1 1 calc R . .
C47 C 0.7605(4) 0.0359(6) 0.3282(3) 0.074(2) Uani 1 1 d . . .
H47 H 0.7792 -0.0288 0.3283 0.089 Uiso 1 1 calc R . .
C48 C 0.7101(3) 0.0859(5) 0.2821(3) 0.0541(16) Uani 1 1 d . . .
C49 C 0.6852(4) 0.0415(6) 0.2322(3) 0.088(3) Uani 1 1 d . . .
H49A H 0.7083 -0.0248 0.2374 0.133 Uiso 1 1 calc R . .
H49B H 0.6922 0.0944 0.2156 0.133 Uiso 1 1 calc R . .
H49C H 0.6388 0.0262 0.2115 0.133 Uiso 1 1 calc R . .
C50 C 0.6770(3) 0.3327(6) 0.3307(3) 0.073(2) Uani 1 1 d . . .
H50A H 0.6425 0.3564 0.2966 0.110 Uiso 1 1 calc R . .
H50B H 0.7108 0.3877 0.3484 0.110 Uiso 1 1 calc R . .
H50C H 0.6593 0.3210 0.3474 0.110 Uiso 1 1 calc R . .
C51 C 0.3849(2) 0.3661(4) 0.04289(19) 0.0325(12) Uani 1 1 d . . .
H51 H 0.3679 0.4325 0.0431 0.039 Uiso 1 1 calc R . .
C52 C 0.3675(2) 0.3148(4) 0.00197(19) 0.0361(12) Uani 1 1 d . . .
H52 H 0.3365 0.3382 -0.0314 0.043 Uiso 1 1 calc R . .
C53 C 0.4439(2) 0.2126(4) 0.06986(17) 0.0271(11) Uani 1 1 d . . .
C54 C 0.4001(3) 0.1401(4) -0.01384(18) 0.0329(12) Uani 1 1 d . . .
C55 C 0.4466(2) 0.1430(4) -0.02070(18) 0.0328(12) Uani 1 1 d . . .
C56 C 0.4389(3) 0.0680(5) -0.0540(2) 0.0429(14) Uani 1 1 d . . .
H56 H 0.4684 0.0686 -0.0600 0.051 Uiso 1 1 calc R . .
C57 C 0.3891(3) -0.0072(5) -0.0784(2) 0.0497(16) Uani 1 1 d . . .
H57 H 0.3857 -0.0577 -0.1001 0.060 Uiso 1 1 calc R . .
C58 C 0.3435(3) -0.0088(5) -0.0710(2) 0.0489(15) Uani 1 1 d . . .
H58 H 0.3096 -0.0602 -0.0879 0.059 Uiso 1 1 calc R . .
C59 C 0.3481(3) 0.0655(4) -0.0386(2) 0.0392(13) Uani 1 1 d . . .
C60 C 0.2979(3) 0.0669(5) -0.0313(2) 0.0601(17) Uani 1 1 d . . .
H60A H 0.3089 0.1235 -0.0077 0.090 Uiso 1 1 calc R . .
H60B H 0.2978 -0.0027 -0.0185 0.090 Uiso 1 1 calc R . .
H60C H 0.2550 0.0809 -0.0632 0.090 Uiso 1 1 calc R . .
C61 C 0.5011(3) 0.2247(4) 0.0057(2) 0.0453(14) Uani 1 1 d . . .
H61A H 0.4986 0.2696 0.0272 0.068 Uiso 1 1 calc R . .
H61B H 0.4972 0.2699 -0.0189 0.068 Uiso 1 1 calc R . .
H61C H 0.5428 0.1872 0.0258 0.068 Uiso 1 1 calc R . .
C62 C 0.4289(3) 0.4052(4) 0.18737(19) 0.0364(13) Uani 1 1 d . . .
H62 H 0.4545 0.4684 0.2000 0.044 Uiso 1 1 calc R . .
C63 C 0.3894(3) 0.3725(4) 0.1965(2) 0.0419(14) Uani 1 1 d . . .
H63 H 0.3824 0.4083 0.2164 0.050 Uiso 1 1 calc R . .
C64 C 0.3833(2) 0.2494(4) 0.14587(17) 0.0285(11) Uani 1 1 d . . .
C65 C 0.3163(2) 0.2119(4) 0.1719(2) 0.0354(12) Uani 1 1 d . . .
C66 C 0.3417(3) 0.1435(4) 0.2124(2) 0.0409(13) Uani 1 1 d . . .
C67 C 0.2985(3) 0.0930(5) 0.2155(2) 0.0517(16) Uani 1 1 d . . .
H67 H 0.3143 0.0478 0.2429 0.062 Uiso 1 1 calc R . .
C68 C 0.2319(3) 0.1086(5) 0.1786(3) 0.0630(19) Uani 1 1 d . . .
H68 H 0.2031 0.0740 0.1813 0.076 Uiso 1 1 calc R . .
C69 C 0.2071(3) 0.1742(6) 0.1377(3) 0.0625(18) Uani 1 1 d . . .
H69 H 0.1617 0.1822 0.1126 0.075 Uiso 1 1 calc R . .
C70 C 0.2494(3) 0.2289(5) 0.1335(2) 0.0489(15) Uani 1 1 d . . .
C71 C 0.2244(3) 0.3003(5) 0.0888(2) 0.0624(18) Uani 1 1 d . . .
H71A H 0.1771 0.3025 0.0662 0.094 Uiso 1 1 calc R . .
H71B H 0.2386 0.2708 0.0715 0.094 Uiso 1 1 calc R . .
H71C H 0.2416 0.3730 0.1003 0.094 Uiso 1 1 calc R . .
C72 C 0.4142(3) 0.1228(5) 0.2513(2) 0.0549(16) Uani 1 1 d . . .
H72A H 0.4370 0.1647 0.2433 0.082 Uiso 1 1 calc R . .
H72B H 0.4229 0.0463 0.2517 0.082 Uiso 1 1 calc R . .
H72C H 0.4293 0.1442 0.2840 0.082 Uiso 1 1 calc R . .
C73 C 0.4081(3) -0.1975(5) 0.1086(2) 0.0493(15) Uani 1 1 d . . .
C74 C 0.3803(3) -0.2947(5) 0.1100(3) 0.0606(18) Uani 1 1 d . . .
H74 H 0.3934 -0.3186 0.1408 0.073 Uiso 1 1 calc R . .
C75 C 0.3354(4) -0.3541(6) 0.0681(4) 0.081(2) Uani 1 1 d . . .
H75 H 0.3177 -0.4169 0.0704 0.097 Uiso 1 1 calc R . .
C76 C 0.3151(4) -0.3216(7) 0.0207(4) 0.091(3) Uani 1 1 d . . .
H76 H 0.2842 -0.3621 -0.0083 0.110 Uiso 1 1 calc R . .
C77 C 0.3423(4) -0.2290(6) 0.0186(3) 0.086(2) Uani 1 1 d . . .
H77 H 0.3299 -0.2071 -0.0122 0.103 Uiso 1 1 calc R . .
C78 C 0.3886(3) -0.1657(5) 0.0622(2) 0.0605(18) Uani 1 1 d . . .
H78 H 0.4062 -0.1027 0.0598 0.073 Uiso 1 1 calc R . .
O1 O 0.2140(3) -0.0106(7) 0.0498(3) 0.149(3) Uani 1 1 d . . .
H1B H 0.1916 0.0406 0.0308 0.224 Uiso 1 1 calc R . .
C79 C 0.2237(6) -0.0872(10) 0.0243(4) 0.177(7) Uani 1 1 d . . .
H79A H 0.2114 -0.0545 -0.0060 0.266 Uiso 1 1 calc R . .
H79B H 0.1969 -0.1507 0.0157 0.266 Uiso 1 1 calc R . .
H79C H 0.2693 -0.1082 0.0459 0.266 Uiso 1 1 calc R . .
O2A O 0.0374(15) 1.3668(16) 0.0525(14) 0.244(15) Uani 0.50 1 d P A 1
O2B O 0.0131(13) 1.142(3) 0.0357(9) 0.34(2) Uani 0.50 1 d P A 2
C80 C 0.0357(10) 1.266(2) 0.0617(9) 0.261(13) Uani 1 1 d . . .
O3A O 0.1003(8) -0.059(2) 0.0335(7) 0.209(12) Uani 0.50 1 d P B 3
O3B O 0.0756(15) -0.145(2) 0.0045(11) 0.234(12) Uiso 0.50 1 d P B 4
C81 C 0.1081(9) -0.1083(15) 0.0650(8) 0.224(8) Uiso 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'
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
S4 Zn1 S1 116.65(7) . . ?
S4 Zn1 S3 113.70(7) . . ?
S1 Zn1 S3 104.33(5) . . ?
S4 Zn1 S2 106.43(6) . . ?
S1 Zn1 S2 106.50(6) . . ?
S3 Zn1 S2 108.87(5) . . ?
C3 S1 Zn1 103.77(19) . . ?
C14 S2 Zn1 97.09(16) . . ?
C25 S3 Zn1 95.38(17) . . ?
C34 S4 Zn1 99.1(2) . . ?
C3 N1 C1 107.1(4) . . ?
C3 N1 B1 130.9(4) . . ?
C1 N1 B1 121.2(4) . . ?
C3 N2 C2 108.4(5) . . ?
C3 N2 C4 125.2(4) . . ?
C2 N2 C4 126.4(4) . . ?
C14 N3 C12 108.0(4) . . ?
C14 N3 B1 132.9(4) . . ?
C12 N3 B1 119.0(4) . . ?
C14 N4 C13 108.8(4) . . ?
C14 N4 C15 127.2(4) . . ?
C13 N4 C15 123.7(4) . . ?
C25 N5 C23 107.8(4) . . ?
C25 N5 B1 133.5(4) . . ?
C23 N5 B1 118.7(4) . . ?
C25 N6 C24 109.7(5) . . ?
C25 N6 C26 126.0(5) . . ?
C24 N6 C26 124.3(5) . . ?
N5 B1 N1 115.7(4) . . ?
N5 B1 N3 114.0(4) . . ?
N1 B1 N3 109.8(4) . . ?
C2 C1 N1 109.3(5) . . ?
C1 C2 N2 107.3(5) . . ?
N1 C3 N2 107.9(4) . . ?
N1 C3 S1 130.4(4) . . ?
N2 C3 S1 121.6(4) . . ?
C5 C4 C9 123.2(6) . . ?
C5 C4 N2 119.8(6) . . ?
C9 C4 N2 117.1(5) . . ?
C4 C5 C6 115.4(7) . . ?
C4 C5 C11 119.9(6) . . ?
C6 C5 C11 124.7(7) . . ?
C7 C6 C5 122.3(7) . . ?
C6 C7 C8 120.5(8) . . ?
C7 C8 C9 121.1(9) . . ?
C8 C9 C4 117.5(7) . . ?
C8 C9 C10 120.5(7) . . ?
C4 C9 C10 121.9(6) . . ?
C13 C12 N3 108.4(4) . . ?
C12 C13 N4 107.5(5) . . ?
N3 C14 N4 107.2(4) . . ?
N3 C14 S2 128.4(4) . . ?
N4 C14 S2 124.4(4) . . ?
C20 C15 C16 123.2(5) . . ?
C20 C15 N4 117.2(4) . . ?
C16 C15 N4 119.3(4) . . ?
C17 C16 C15 117.0(5) . . ?
C17 C16 C22 119.0(5) . . ?
C15 C16 C22 123.9(5) . . ?
C18 C17 C16 120.5(5) . . ?
C19 C18 C17 120.6(5) . . ?
C20 C19 C18 120.9(5) . . ?
C19 C20 C15 117.8(5) . . ?
C19 C20 C21 120.9(5) . . ?
C15 C20 C21 121.3(5) . . ?
C24 C23 N5 109.3(5) . . ?
C23 C24 N6 106.4(5) . . ?
N5 C25 N6 106.9(5) . . ?
N5 C25 S3 129.1(4) . . ?
N6 C25 S3 124.1(4) . . ?
C31 C26 C27 122.2(6) . . ?
C31 C26 N6 119.2(5) . . ?
C27 C26 N6 118.6(5) . . ?
C28 C27 C26 116.6(6) . . ?
C28 C27 C33 122.0(6) . . ?
C26 C27 C33 121.4(6) . . ?
C29 C28 C27 122.9(6) . . ?
C28 C29 C30 118.8(7) . . ?
C29 C30 C31 122.4(7) . . ?
C30 C31 C26 117.1(6) . . ?
C30 C31 C32 120.2(6) . . ?
C26 C31 C32 122.7(5) . . ?
C35 C34 C39 116.6(8) . . ?
C35 C34 S4 121.2(6) . . ?
C39 C34 S4 122.1(7) . . ?
C36 C35 C34 121.6(9) . . ?
C37 C36 C35 119.1(11) . . ?
C36 C37 C38 122.8(11) . . ?
C37 C38 C39 118.4(10) . . ?
C38 C39 C34 121.5(10) . . ?
S8 Zn2 S6 115.53(6) . . ?
S8 Zn2 S5 107.29(6) . . ?
S6 Zn2 S5 106.16(5) . . ?
S8 Zn2 S7 116.65(6) . . ?
S6 Zn2 S7 105.07(5) . . ?
S5 Zn2 S7 105.22(5) . . ?
C42 S5 Zn2 98.39(17) . . ?
C53 S6 Zn2 101.59(16) . . ?
C64 S7 Zn2 99.23(17) . . ?
C73 S8 Zn2 108.8(2) . . ?
C42 N7 C40 108.5(4) . . ?
C42 N7 B2 132.9(4) . . ?
C40 N7 B2 118.5(4) . . ?
C42 N8 C41 109.1(4) . . ?
C42 N8 C43 126.0(4) . . ?
C41 N8 C43 124.3(4) . . ?
C53 N9 C51 108.1(4) . . ?
C53 N9 B2 131.4(4) . . ?
C51 N9 B2 120.2(4) . . ?
C53 N10 C52 109.9(4) . . ?
C53 N10 C54 125.6(4) . . ?
C52 N10 C54 124.5(4) . . ?
C64 N11 C62 108.4(4) . . ?
C64 N11 B2 132.4(4) . . ?
C62 N11 B2 119.1(4) . . ?
C64 N12 C63 109.5(4) . . ?
C64 N12 C65 126.4(4) . . ?
C63 N12 C65 124.1(4) . . ?
N9 B2 N7 112.0(4) . . ?
N9 B2 N11 112.8(4) . . ?
N7 B2 N11 113.2(4) . . ?
C41 C40 N7 107.8(5) . . ?
C40 C41 N8 107.5(5) . . ?
N7 C42 N8 107.0(4) . . ?
N7 C42 S5 130.1(4) . . ?
N8 C42 S5 122.9(4) . . ?
C48 C43 C44 124.2(6) . . ?
C48 C43 N8 118.7(5) . . ?
C44 C43 N8 117.1(5) . . ?
C45 C44 C43 116.5(7) . . ?
C45 C44 C50 121.8(7) . . ?
C43 C44 C50 121.6(6) . . ?
C46 C45 C44 121.3(8) . . ?
C47 C46 C45 120.6(7) . . ?
C46 C47 C48 121.3(7) . . ?
C43 C48 C47 116.1(6) . . ?
C43 C48 C49 120.9(6) . . ?
C47 C48 C49 123.0(7) . . ?
C52 C51 N9 108.9(4) . . ?
C51 C52 N10 106.6(4) . . ?
N9 C53 N10 106.5(4) . . ?
N9 C53 S6 130.3(4) . . ?
N10 C53 S6 123.2(4) . . ?
C59 C54 C55 122.9(5) . . ?
C59 C54 N10 118.5(4) . . ?
C55 C54 N10 118.6(4) . . ?
C56 C55 C54 116.8(5) . . ?
C56 C55 C61 121.4(5) . . ?
C54 C55 C61 121.8(4) . . ?
C57 C56 C55 121.8(5) . . ?
C56 C57 C58 120.4(5) . . ?
C59 C58 C57 120.4(5) . . ?
C58 C59 C54 117.7(5) . . ?
C58 C59 C60 121.0(5) . . ?
C54 C59 C60 121.4(5) . . ?
C63 C62 N11 108.6(5) . . ?
C62 C63 N12 106.7(4) . . ?
N11 C64 N12 106.7(4) . . ?
N11 C64 S7 129.7(3) . . ?
N12 C64 S7 123.6(4) . . ?
C66 C65 C70 123.4(5) . . ?
C66 C65 N12 118.9(5) . . ?
C70 C65 N12 117.5(5) . . ?
C67 C66 C65 118.0(5) . . ?
C67 C66 C72 120.7(5) . . ?
C65 C66 C72 121.3(5) . . ?
C66 C67 C68 120.4(6) . . ?
C69 C68 C67 121.2(6) . . ?
C68 C69 C70 120.4(6) . . ?
C65 C70 C69 116.6(6) . . ?
C65 C70 C71 121.1(5) . . ?
C69 C70 C71 122.3(6) . . ?
C78 C73 C74 117.3(6) . . ?
C78 C73 S8 123.9(5) . . ?
C74 C73 S8 118.6(5) . . ?
C75 C74 C73 122.3(7) . . ?
C74 C75 C76 120.6(7) . . ?
C77 C76 C75 118.2(8) . . ?
C76 C77 C78 121.6(8) . . ?
C73 C78 C77 120.0(7) . . ?
O2A C80 O2B 143(3) . . ?
O3A C81 O3B 49.0(17) . . ?
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 S4 2.2476(17) . ?
Zn1 S1 2.3488(16) . ?
Zn1 S3 2.3588(16) . ?
Zn1 S2 2.3639(14) . ?
S1 C3 1.715(5) . ?
S2 C14 1.705(5) . ?
S3 C25 1.701(5) . ?
S4 C34 1.768(8) . ?
N1 C3 1.349(6) . ?
N1 C1 1.386(6) . ?
N1 B1 1.550(7) . ?
N2 C3 1.353(6) . ?
N2 C2 1.382(7) . ?
N2 C4 1.426(7) . ?
N3 C14 1.342(6) . ?
N3 C12 1.386(6) . ?
N3 B1 1.552(7) . ?
N4 C14 1.355(6) . ?
N4 C13 1.372(6) . ?
N4 C15 1.451(6) . ?
N5 C25 1.353(6) . ?
N5 C23 1.382(6) . ?
N5 B1 1.549(7) . ?
N6 C25 1.362(6) . ?
N6 C24 1.374(7) . ?
N6 C26 1.444(7) . ?
C1 C2 1.317(8) . ?
C4 C5 1.385(8) . ?
C4 C9 1.390(9) . ?
C5 C6 1.403(10) . ?
C5 C11 1.506(10) . ?
C6 C7 1.347(11) . ?
C7 C8 1.353(11) . ?
C8 C9 1.379(9) . ?
C9 C10 1.486(9) . ?
C12 C13 1.320(7) . ?
C15 C20 1.388(7) . ?
C15 C16 1.389(7) . ?
C16 C17 1.388(7) . ?
C16 C22 1.491(7) . ?
C17 C18 1.386(8) . ?
C18 C19 1.372(8) . ?
C19 C20 1.371(7) . ?
C20 C21 1.494(7) . ?
C23 C24 1.336(7) . ?
C26 C31 1.392(8) . ?
C26 C27 1.394(8) . ?
C27 C28 1.394(9) . ?
C27 C33 1.487(9) . ?
C28 C29 1.354(10) . ?
C29 C30 1.363(9) . ?
C30 C31 1.390(8) . ?
C31 C32 1.491(8) . ?
C34 C35 1.393(11) . ?
C34 C39 1.400(10) . ?
C35 C36 1.383(10) . ?
C36 C37 1.344(13) . ?
C37 C38 1.355(14) . ?
C38 C39 1.389(12) . ?
Zn2 S8 2.2582(16) . ?
Zn2 S6 2.3621(14) . ?
Zn2 S5 2.3650(15) . ?
Zn2 S7 2.3696(15) . ?
S5 C42 1.703(5) . ?
S6 C53 1.696(5) . ?
S7 C64 1.713(5) . ?
S8 C73 1.749(6) . ?
N7 C42 1.347(6) . ?
N7 C40 1.389(6) . ?
N7 B2 1.542(7) . ?
N8 C42 1.354(6) . ?
N8 C41 1.377(6) . ?
N8 C43 1.434(6) . ?
N9 C53 1.353(6) . ?
N9 C51 1.395(6) . ?
N9 B2 1.542(7) . ?
N10 C53 1.362(6) . ?
N10 C52 1.381(6) . ?
N10 C54 1.432(6) . ?
N11 C64 1.350(6) . ?
N11 C62 1.379(6) . ?
N11 B2 1.566(6) . ?
N12 C64 1.354(6) . ?
N12 C63 1.378(6) . ?
N12 C65 1.440(6) . ?
C40 C41 1.331(7) . ?
C43 C48 1.381(8) . ?
C43 C44 1.398(8) . ?
C44 C45 1.378(8) . ?
C44 C50 1.493(9) . ?
C45 C46 1.371(11) . ?
C46 C47 1.364(11) . ?
C47 C48 1.398(9) . ?
C48 C49 1.495(9) . ?
C51 C52 1.329(7) . ?
C54 C59 1.392(7) . ?
C54 C55 1.399(7) . ?
C55 C56 1.378(7) . ?
C55 C61 1.489(7) . ?
C56 C57 1.365(8) . ?
C57 C58 1.386(8) . ?
C58 C59 1.384(7) . ?
C59 C60 1.504(8) . ?
C62 C63 1.333(7) . ?
C65 C66 1.378(7) . ?
C65 C70 1.386(7) . ?
C66 C67 1.364(7) . ?
C66 C72 1.497(7) . ?
C67 C68 1.370(8) . ?
C68 C69 1.369(9) . ?
C69 C70 1.391(8) . ?
C70 C71 1.504(8) . ?
C73 C78 1.389(8) . ?
C73 C74 1.413(8) . ?
C74 C75 1.349(9) . ?
C75 C76 1.413(11) . ?
C76 C77 1.366(10) . ?
C77 C78 1.410(9) . ?
O1 C79 1.416(11) . ?
O2A C80 1.28(3) . ?
O2B C80 1.66(4) . ?
O3A C81 1.14(2) . ?
O3B C81 1.73(3) . ?
