#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309963.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_4309963
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            'C39 H51 B N6 O8 P S3 Zn'
_chemical_formula_weight         935.19
_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                 98.895(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1852(19)
_cell_length_b                   17.701(3)
_cell_length_c                   23.210(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4540.1(13)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.2023
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29651
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         12392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.2343
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1369P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2808
_reflns_number_gt                4747
_reflns_number_total             12392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0508270si20050523_114753_11.cif
_cod_data_source_block           mohamlm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4539.9(13)
_cod_database_code               4309963
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 0.42044(6) 0.38958(4) 0.25794(3) 0.0281(2) Uani 1 1 d . . .
S1 S 0.32569(14) 0.48744(9) 0.20008(7) 0.0309(4) Uani 1 1 d . . .
S2 S 0.29596(15) 0.28300(9) 0.24571(7) 0.0311(4) Uani 1 1 d . . .
S3 S 0.43657(14) 0.42518(9) 0.35631(7) 0.0297(4) Uani 1 1 d . . .
P1 P 0.68995(15) 0.33048(10) 0.25381(8) 0.0348(4) Uani 1 1 d . . .
O1 O 0.5773(4) 0.3754(2) 0.2352(2) 0.0362(11) Uani 1 1 d . . .
O2 O 0.7484(4) 0.2937(3) 0.2085(2) 0.0462(13) Uani 1 1 d . . .
O3 O 0.7909(4) 0.3833(3) 0.2881(2) 0.0506(14) Uani 1 1 d . . .
O4 O 0.6547(5) 0.2723(3) 0.2992(2) 0.0535(14) Uani 1 1 d . . .
N1 N 0.1110(4) 0.4290(3) 0.2280(2) 0.0254(11) Uani 1 1 d . . .
N2 N 0.1171(5) 0.4436(3) 0.1352(2) 0.0326(12) Uani 1 1 d . . .
N3 N 0.1675(4) 0.3528(3) 0.3243(2) 0.0278(12) Uani 1 1 d . . .
N4 N 0.2362(5) 0.2404(3) 0.3497(2) 0.0310(12) Uani 1 1 d . . .
N5 N 0.2161(5) 0.4959(3) 0.3205(2) 0.0287(12) Uani 1 1 d . . .
N6 N 0.3624(5) 0.5711(3) 0.3587(2) 0.0313(12) Uani 1 1 d . . .
B1 B 0.1312(7) 0.4301(4) 0.2960(3) 0.0302(16) Uani 1 1 d . . .
H1 H 0.0522 0.4421 0.3069 0.036 Uiso 1 1 calc R . .
C1 C 0.0018(6) 0.4046(4) 0.1975(3) 0.0342(15) Uani 1 1 d . . .
H1A H -0.0624 0.3847 0.2137 0.041 Uiso 1 1 calc R . .
C2 C 0.0044(6) 0.4148(4) 0.1407(3) 0.0389(17) Uani 1 1 d . . .
H2 H -0.0580 0.4043 0.1104 0.047 Uiso 1 1 calc R . .
C3 C 0.1815(5) 0.4523(3) 0.1891(3) 0.0272(13) Uani 1 1 d . . .
C4 C 0.1581(6) 0.4670(4) 0.0818(3) 0.0328(15) Uani 1 1 d . . .
C5 C 0.2274(6) 0.4178(4) 0.0550(3) 0.0411(17) Uani 1 1 d . . .
C6 C 0.2704(7) 0.4440(5) 0.0056(3) 0.051(2) Uani 1 1 d . . .
H6 H 0.3189 0.4125 -0.0131 0.061 Uiso 1 1 calc R . .
C7 C 0.2432(8) 0.5149(5) -0.0165(3) 0.055(2) Uani 1 1 d . . .
H7 H 0.2724 0.5308 -0.0499 0.066 Uiso 1 1 calc R . .
C8 C 0.1720(7) 0.5629(5) 0.0113(3) 0.052(2) Uani 1 1 d . . .
H8 H 0.1538 0.6111 -0.0034 0.063 Uiso 1 1 calc R . .
C9 C 0.1281(6) 0.5391(4) 0.0610(3) 0.0362(16) Uani 1 1 d . . .
C10 C 0.2591(8) 0.3393(5) 0.0780(4) 0.067(3) Uani 1 1 d . . .
H10A H 0.3078 0.3145 0.0531 0.100 Uiso 1 1 calc R . .
H10B H 0.1862 0.3110 0.0787 0.100 Uiso 1 1 calc R . .
H10C H 0.3034 0.3427 0.1168 0.100 Uiso 1 1 calc R . .
C11 C 0.0493(7) 0.5901(5) 0.0909(4) 0.052(2) Uani 1 1 d . . .
H11A H 0.0385 0.6374 0.0705 0.079 Uiso 1 1 calc R . .
H11B H 0.0872 0.5989 0.1303 0.079 Uiso 1 1 calc R . .
H11C H -0.0280 0.5666 0.0910 0.079 Uiso 1 1 calc R . .
C12 C 0.1322(6) 0.3340(4) 0.3776(3) 0.0348(16) Uani 1 1 d . . .
H12 H 0.0859 0.3640 0.3986 0.042 Uiso 1 1 calc R . .
C13 C 0.1755(6) 0.2662(4) 0.3936(3) 0.0359(16) Uani 1 1 d . . .
H13 H 0.1668 0.2407 0.4277 0.043 Uiso 1 1 calc R . .
C14 C 0.2310(5) 0.2946(3) 0.3074(3) 0.0271(13) Uani 1 1 d . . .
C15 C 0.2950(6) 0.1673(4) 0.3497(3) 0.0324(15) Uani 1 1 d . . .
C16 C 0.2330(6) 0.1077(4) 0.3207(3) 0.0358(15) Uani 1 1 d . . .
C17 C 0.2875(7) 0.0379(4) 0.3243(3) 0.0441(18) Uani 1 1 d . . .
H17 H 0.2465 -0.0033 0.3058 0.053 Uiso 1 1 calc R . .
C18 C 0.4025(7) 0.0282(4) 0.3551(3) 0.0411(17) Uani 1 1 d . . .
H18 H 0.4385 -0.0193 0.3571 0.049 Uiso 1 1 calc R . .
C19 C 0.4636(7) 0.0884(4) 0.3828(3) 0.0422(18) Uani 1 1 d . . .
H19 H 0.5410 0.0812 0.4033 0.051 Uiso 1 1 calc R . .
C20 C 0.4118(6) 0.1603(4) 0.3809(3) 0.0324(15) Uani 1 1 d . . .
C21 C 0.1106(7) 0.1179(4) 0.2846(3) 0.049(2) Uani 1 1 d . . .
H21A H 0.0856 0.1696 0.2867 0.074 Uiso 1 1 calc R . .
H21B H 0.0531 0.0856 0.2992 0.074 Uiso 1 1 calc R . .
H21C H 0.1147 0.1050 0.2448 0.074 Uiso 1 1 calc R . .
C22 C 0.4790(7) 0.2264(4) 0.4100(3) 0.051(2) Uani 1 1 d . . .
H22A H 0.4291 0.2707 0.4040 0.077 Uiso 1 1 calc R . .
H22B H 0.5517 0.2343 0.3936 0.077 Uiso 1 1 calc R . .
H22C H 0.4994 0.2167 0.4510 0.077 Uiso 1 1 calc R . .
C23 C 0.1737(6) 0.5693(4) 0.3188(3) 0.0385(17) Uani 1 1 d . . .
H23 H 0.0954 0.5844 0.3039 0.046 Uiso 1 1 calc R . .
C24 C 0.2633(6) 0.6152(4) 0.3419(3) 0.0388(16) Uani 1 1 d . . .
H24 H 0.2588 0.6674 0.3458 0.047 Uiso 1 1 calc R . .
C25 C 0.3341(5) 0.4973(3) 0.3445(3) 0.0264(13) Uani 1 1 d . . .
C26 C 0.4791(6) 0.5962(4) 0.3882(3) 0.0349(16) Uani 1 1 d . . .
C27 C 0.4950(6) 0.6007(4) 0.4490(3) 0.0396(17) Uani 1 1 d . . .
C28 C 0.6063(7) 0.6237(4) 0.4775(3) 0.0438(18) Uani 1 1 d . . .
H28 H 0.6196 0.6277 0.5179 0.053 Uiso 1 1 calc R . .
C29 C 0.6975(7) 0.6408(4) 0.4464(4) 0.055(2) Uani 1 1 d . . .
H29 H 0.7729 0.6551 0.4661 0.066 Uiso 1 1 calc R . .
C30 C 0.6786(7) 0.6371(4) 0.3862(4) 0.053(2) Uani 1 1 d . . .
H30 H 0.7414 0.6500 0.3661 0.063 Uiso 1 1 calc R . .
C31 C 0.5686(6) 0.6145(4) 0.3549(3) 0.0408(17) Uani 1 1 d . . .
C32 C 0.3930(7) 0.5823(5) 0.4824(3) 0.052(2) Uani 1 1 d . . .
H32A H 0.3229 0.5674 0.4556 0.078 Uiso 1 1 calc R . .
H32B H 0.3742 0.6262 0.5037 0.078 Uiso 1 1 calc R . .
H32C H 0.4172 0.5418 0.5092 0.078 Uiso 1 1 calc R . .
C33 C 0.5441(7) 0.6117(4) 0.2903(3) 0.053(2) Uani 1 1 d . . .
H33A H 0.4627 0.5946 0.2779 0.079 Uiso 1 1 calc R . .
H33B H 0.5998 0.5775 0.2764 0.079 Uiso 1 1 calc R . .
H33C H 0.5538 0.6613 0.2749 0.079 Uiso 1 1 calc R . .
C34 C 0.7611(8) 0.4349(6) 0.3321(4) 0.082(3) Uani 1 1 d . . .
H34A H 0.8323 0.4625 0.3485 0.122 Uiso 1 1 calc R . .
H34B H 0.7313 0.4069 0.3624 0.122 Uiso 1 1 calc R . .
H34C H 0.7001 0.4696 0.3147 0.122 Uiso 1 1 calc R . .
C35 C 0.7347(9) 0.2102(5) 0.3187(5) 0.083(3) Uani 1 1 d . . .
H35A H 0.6999 0.1802 0.3462 0.124 Uiso 1 1 calc R . .
H35B H 0.8115 0.2297 0.3368 0.124 Uiso 1 1 calc R . .
H35C H 0.7460 0.1796 0.2858 0.124 Uiso 1 1 calc R . .
O5 O 0.7321(6) 0.3207(4) 0.0973(3) 0.0732(18) Uani 1 1 d . . .
H5 H 0.7427 0.3036 0.1305 0.110 Uiso 1 1 calc R . .
C36 C 0.6097(11) 0.3140(6) 0.0733(5) 0.099(4) Uani 1 1 d . . .
H36A H 0.5923 0.2625 0.0620 0.148 Uiso 1 1 calc R . .
H36B H 0.5925 0.3462 0.0397 0.148 Uiso 1 1 calc R . .
H36C H 0.5604 0.3288 0.1018 0.148 Uiso 1 1 calc R . .
O6 O 0.9290(11) 0.2381(6) 0.0749(6) 0.186(5) Uani 1 1 d . . .
H6A H 0.8780 0.2695 0.0803 0.278 Uiso 1 1 calc R . .
C37 C 1.0006(10) 0.2151(6) 0.1327(8) 0.147(7) Uani 1 1 d . . .
H37A H 1.0271 0.1638 0.1305 0.221 Uiso 1 1 calc R . .
H37B H 0.9505 0.2194 0.1626 0.221 Uiso 1 1 calc R . .
H37C H 1.0697 0.2476 0.1418 0.221 Uiso 1 1 calc R . .
O7 O -0.0253(12) 0.2882(7) 0.4826(6) 0.180(5) Uani 1 1 d . . .
C38A C -0.1326(18) 0.3061(15) 0.4529(10) 0.124(9) Uani 0.60 1 d P A 1
H38A H -0.1937 0.2749 0.4656 0.186 Uiso 0.60 1 calc PR A 1
H38B H -0.1318 0.2979 0.4120 0.186 Uiso 0.60 1 calc PR A 1
H38C H -0.1498 0.3582 0.4594 0.186 Uiso 0.60 1 calc PR A 1
C38B C -0.037(4) 0.387(2) 0.4809(18) 0.144(14) Uiso 0.40 1 d P A 2
H38D H -0.0116 0.4063 0.4460 0.216 Uiso 0.40 1 calc PR A 2
H38E H 0.0128 0.4084 0.5144 0.216 Uiso 0.40 1 calc PR A 2
H38F H -0.1201 0.4017 0.4813 0.216 Uiso 0.40 1 calc PR A 2
O8 O -0.0301(8) 0.0194(4) 0.0570(3) 0.082(2) Uiso 1 1 d . . .
C39A C -0.069(3) -0.010(2) -0.0155(18) 0.163(13) Uiso 0.50 1 d P . 3
C39B C -0.090(3) 0.0080(16) 0.0452(13) 0.099(9) Uiso 0.50 1 d P . 4
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'
P P 0.1023 0.0942 '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
O1 Zn1 S2 114.38(14) . . ?
O1 Zn1 S1 106.86(14) . . ?
S2 Zn1 S1 108.62(6) . . ?
O1 Zn1 S3 111.41(14) . . ?
S2 Zn1 S3 106.83(6) . . ?
S1 Zn1 S3 108.60(6) . . ?
C3 S1 Zn1 98.6(2) . . ?
C14 S2 Zn1 97.1(2) . . ?
C25 S3 Zn1 95.5(2) . . ?
O2 P1 O1 118.5(3) . . ?
O2 P1 O4 112.1(3) . . ?
O1 P1 O4 104.8(3) . . ?
O2 P1 O3 105.0(3) . . ?
O1 P1 O3 109.6(3) . . ?
O4 P1 O3 106.5(3) . . ?
P1 O1 Zn1 138.8(3) . . ?
C34 O3 P1 120.3(5) . . ?
C35 O4 P1 120.1(5) . . ?
C3 N1 C1 108.2(5) . . ?
C3 N1 B1 131.6(5) . . ?
C1 N1 B1 120.1(5) . . ?
C3 N2 C2 108.6(5) . . ?
C3 N2 C4 124.5(5) . . ?
C2 N2 C4 126.8(5) . . ?
C14 N3 C12 108.0(5) . . ?
C14 N3 B1 132.2(5) . . ?
C12 N3 B1 119.8(5) . . ?
C14 N4 C13 109.0(5) . . ?
C14 N4 C15 126.4(5) . . ?
C13 N4 C15 124.6(5) . . ?
C25 N5 C23 107.7(5) . . ?
C25 N5 B1 131.9(5) . . ?
C23 N5 B1 120.4(5) . . ?
C24 N6 C25 109.2(5) . . ?
C24 N6 C26 126.5(6) . . ?
C25 N6 C26 124.3(5) . . ?
N3 B1 N5 113.8(5) . . ?
N3 B1 N1 114.0(5) . . ?
N5 B1 N1 111.4(5) . . ?
C2 C1 N1 108.2(6) . . ?
C1 C2 N2 107.5(6) . . ?
N1 C3 N2 107.6(5) . . ?
N1 C3 S1 130.1(5) . . ?
N2 C3 S1 122.3(5) . . ?
C5 C4 C9 123.2(6) . . ?
C5 C4 N2 118.8(6) . . ?
C9 C4 N2 118.0(6) . . ?
C4 C5 C6 116.9(7) . . ?
C4 C5 C10 122.7(6) . . ?
C6 C5 C10 120.3(7) . . ?
C7 C6 C5 121.9(8) . . ?
C6 C7 C8 119.7(7) . . ?
C9 C8 C7 120.2(7) . . ?
C4 C9 C8 118.0(7) . . ?
C4 C9 C11 121.3(6) . . ?
C8 C9 C11 120.6(7) . . ?
C13 C12 N3 108.8(6) . . ?
C12 C13 N4 107.1(6) . . ?
N3 C14 N4 107.1(5) . . ?
N3 C14 S2 130.2(5) . . ?
N4 C14 S2 122.6(5) . . ?
C16 C15 C20 122.9(6) . . ?
C16 C15 N4 119.3(6) . . ?
C20 C15 N4 117.8(6) . . ?
C17 C16 C15 118.3(7) . . ?
C17 C16 C21 120.0(6) . . ?
C15 C16 C21 121.7(6) . . ?
C16 C17 C18 120.8(7) . . ?
C19 C18 C17 120.2(7) . . ?
C18 C19 C20 121.3(7) . . ?
C19 C20 C15 116.6(6) . . ?
C19 C20 C22 121.5(6) . . ?
C15 C20 C22 121.9(6) . . ?
C24 C23 N5 109.1(6) . . ?
C23 C24 N6 107.1(6) . . ?
N5 C25 N6 106.9(5) . . ?
N5 C25 S3 129.8(5) . . ?
N6 C25 S3 123.2(5) . . ?
C31 C26 C27 123.8(6) . . ?
C31 C26 N6 118.9(6) . . ?
C27 C26 N6 117.3(6) . . ?
C28 C27 C26 117.7(7) . . ?
C28 C27 C32 121.0(7) . . ?
C26 C27 C32 121.2(6) . . ?
C29 C28 C27 120.2(7) . . ?
C28 C29 C30 120.8(7) . . ?
C29 C30 C31 121.8(8) . . ?
C30 C31 C26 115.7(7) . . ?
C30 C31 C33 123.2(7) . . ?
C26 C31 C33 121.1(6) . . ?
C38A O7 C38B 72.0(19) . . ?
C39B O8 C39A 116(3) . 3 ?
C39B O8 C39A 58(3) . . ?
C39A O8 C39A 58(2) 3 . ?
O8 C39A C39A 66(3) 3 3 ?
O8 C39A O8 122(2) 3 . ?
C39A C39A O8 56(2) 3 . ?
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 O1 1.925(4) . ?
Zn1 S2 2.3358(18) . ?
Zn1 S1 2.3425(18) . ?
Zn1 S3 2.3483(18) . ?
S1 C3 1.711(6) . ?
S2 C14 1.716(6) . ?
S3 C25 1.709(6) . ?
P1 O2 1.472(5) . ?
P1 O1 1.496(4) . ?
P1 O4 1.567(5) . ?
P1 O3 1.583(5) . ?
O3 C34 1.448(9) . ?
O4 C35 1.445(9) . ?
N1 C3 1.353(7) . ?
N1 C1 1.384(8) . ?
N1 B1 1.558(9) . ?
N2 C3 1.352(8) . ?
N2 C2 1.384(8) . ?
N2 C4 1.446(8) . ?
N3 C14 1.344(7) . ?
N3 C12 1.397(7) . ?
N3 B1 1.545(9) . ?
N4 C14 1.367(8) . ?
N4 C13 1.384(8) . ?
N4 C15 1.451(8) . ?
N5 C25 1.350(7) . ?
N5 C23 1.383(8) . ?
N5 B1 1.553(9) . ?
N6 C24 1.362(8) . ?
N6 C25 1.374(8) . ?
N6 C26 1.445(8) . ?
C1 C2 1.335(9) . ?
C4 C5 1.376(9) . ?
C4 C9 1.388(9) . ?
C5 C6 1.391(10) . ?
C5 C10 1.510(11) . ?
C6 C7 1.372(11) . ?
C7 C8 1.390(11) . ?
C8 C9 1.387(10) . ?
C9 C11 1.504(10) . ?
C12 C13 1.325(9) . ?
C15 C16 1.379(9) . ?
C15 C20 1.398(9) . ?
C16 C17 1.375(9) . ?
C16 C21 1.502(9) . ?
C17 C18 1.382(10) . ?
C18 C19 1.371(10) . ?
C19 C20 1.396(10) . ?
C20 C22 1.494(10) . ?
C23 C24 1.336(9) . ?
C26 C31 1.393(10) . ?
C26 C27 1.398(10) . ?
C27 C28 1.378(10) . ?
C27 C32 1.510(10) . ?
C28 C29 1.371(11) . ?
C29 C30 1.383(11) . ?
C30 C31 1.388(10) . ?
C31 C33 1.483(10) . ?
O5 C36 1.401(11) . ?
O6 C37 1.508(17) . ?
O7 C38A 1.33(2) . ?
O7 C38B 1.76(4) . ?
O8 C39B 0.72(3) . ?
O8 C39A 1.58(4) 3 ?
O8 C39A 1.75(4) . ?
C39A O8 1.58(4) 3 ?
C39A C39A 1.63(6) 3 ?
