#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320028.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_4320028
loop_
_publ_author_name
'Markus Tesmer'
'Mouhai Shu'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Sulfur-Rich Zinc Chemistry: New Tris(thioimidazolyl)hydroborate Ligands
 and Their Zinc Complex Chemistry Related to the Structure and Function of
 Alcohol Dehydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4022
_journal_page_last               4029
_journal_paper_doi               10.1021/ic0101275
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C65 H102 B2 Cl8 N14 O10 S6 Zn3'
_chemical_formula_weight         1933.42
_chemical_name_common            'trinuclear pyridylmethoxide'
_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                 108.188(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.604(4)
_cell_length_b                   23.950(5)
_cell_length_c                   23.153(5)
_cell_measurement_temperature    293(2)
_cell_volume                     8747(3)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71511
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          1.2
_refine_diff_density_max         1.842
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         17883
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.576
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0951P)²+19.6303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                9958
_reflns_number_total             17883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0101275_8.cif
_cod_data_source_block           mt10(complex10b)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+19.6303P] 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^)+(0.0951P)^2^+19.6303P] 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               4320028
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36814(4) 0.42978(3) 0.28787(3) 0.02924(18) Uani 1 d . . .
Zn2 Zn 0.24978(4) 0.27113(3) 0.41797(3) 0.02945(18) Uani 1 d . . .
Zn3 Zn 0.29869(4) 0.28947(3) 0.28091(3) 0.02667(17) Uani 1 d . . .
S1 S 0.19417(12) 0.18499(7) 0.43225(7) 0.0427(4) Uani 1 d . . .
S2 S 0.18491(10) 0.23840(7) 0.21590(7) 0.0328(4) Uani 1 d . . .
S3 S 0.17470(10) 0.35370(7) 0.42057(8) 0.0390(4) Uani 1 d . . .
S4 S 0.39543(9) 0.25004(6) 0.23763(6) 0.0293(3) Uani 1 d . . .
S5 S 0.46005(10) 0.43781(7) 0.38872(7) 0.0359(4) Uani 1 d . . .
S6 S 0.41729(12) 0.45644(7) 0.20866(8) 0.0417(4) Uani 1 d . . .
N1 N 0.0779(3) 0.1951(2) 0.3186(2) 0.0336(12) Uani 1 d . . .
N2 N 0.0951(4) 0.1085(2) 0.3518(2) 0.0390(13) Uani 1 d . . .
N3 N 0.0518(3) 0.2799(2) 0.2481(2) 0.0346(12) Uani 1 d . . .
N4 N 0.0490(3) 0.3068(2) 0.1564(2) 0.0386(13) Uani 1 d . . .
N5 N 0.0425(3) 0.2874(2) 0.3545(2) 0.0361(12) Uani 1 d . . .
N6 N 0.0064(3) 0.3463(2) 0.4145(3) 0.0416(14) Uani 1 d . . .
N7 N 0.5406(3) 0.29330(19) 0.3153(2) 0.0264(10) Uani 1 d . . .
N8 N 0.5335(3) 0.2028(2) 0.3249(2) 0.0345(12) Uani 1 d . . .
N9 N 0.5735(3) 0.3956(2) 0.3360(2) 0.0281(11) Uani 1 d . . .
N10 N 0.6304(3) 0.4569(2) 0.4074(2) 0.0379(13) Uani 1 d . . .
N11 N 0.5135(3) 0.36143(19) 0.2279(2) 0.0283(11) Uani 1 d . . .
N12 N 0.4768(3) 0.3900(2) 0.1330(2) 0.0308(11) Uani 1 d . . .
N13 N 0.3604(3) 0.28006(19) 0.4897(2) 0.0269(11) Uani 1 d . . .
N14 N 0.2693(3) 0.4808(2) 0.2935(2) 0.0316(11) Uani 1 d . . .
O1 O 0.3274(2) 0.27550(17) 0.36868(17) 0.0301(9) Uani 1 d . . .
O2 O 0.2810(3) 0.37066(17) 0.27431(19) 0.0351(10) Uani 1 d . . .
B1 B 0.0894(5) 0.2584(3) 0.3150(3) 0.0328(16) Uani 1 d . . .
B2 B 0.5128(4) 0.3537(3) 0.2939(3) 0.0262(14) Uani 1 d . . .
C1 C 0.1226(4) 0.1629(3) 0.3651(3) 0.0350(14) Uani 1 d . . .
C2 C 0.0214(5) 0.1617(3) 0.2760(3) 0.0432(17) Uani 1 d . . .
H2 H -0.0170 0.1736 0.2395 0.052 Uiso 1 calc R . .
C3 C 0.0319(5) 0.1091(3) 0.2966(3) 0.0498(19) Uani 1 d . . .
H3 H 0.0016 0.0782 0.2770 0.060 Uiso 1 calc R . .
C4 C 0.1299(5) 0.0566(3) 0.3875(3) 0.0453(17) Uani 1 d . . .
C5 C 0.2228(6) 0.0515(3) 0.3920(4) 0.060(2) Uani 1 d . . .
H5A H 0.2278 0.0481 0.3519 0.090 Uiso 1 calc R . .
H5B H 0.2465 0.0190 0.4154 0.090 Uiso 1 calc R . .
H5C H 0.2527 0.0842 0.4114 0.090 Uiso 1 calc R . .
C6 C 0.1162(6) 0.0592(3) 0.4497(3) 0.057(2) Uani 1 d . . .
H6A H 0.1509 0.0882 0.4736 0.086 Uiso 1 calc R . .
H6B H 0.1314 0.0240 0.4701 0.086 Uiso 1 calc R . .
H6C H 0.0576 0.0670 0.4445 0.086 Uiso 1 calc R . .
C7 C 0.0811(7) 0.0062(3) 0.3529(4) 0.075(3) Uani 1 d . . .
H7A H 0.0213 0.0124 0.3440 0.113 Uiso 1 calc R . .
H7B H 0.0972 -0.0267 0.3775 0.113 Uiso 1 calc R . .
H7C H 0.0942 0.0014 0.3157 0.113 Uiso 1 calc R . .
C8 C 0.0935(4) 0.2767(2) 0.2059(3) 0.0316(14) Uani 1 d . . .
C9 C -0.0200(4) 0.3124(3) 0.2234(3) 0.0435(17) Uani 1 d . . .
H9 H -0.0599 0.3215 0.2425 0.052 Uiso 1 calc R . .
C10 C -0.0223(5) 0.3284(3) 0.1682(3) 0.0481(18) Uani 1 d . . .
H10 H -0.0641 0.3503 0.1418 0.058 Uiso 1 calc R . .
C11 C 0.0705(5) 0.3158(4) 0.0982(3) 0.054(2) Uani 1 d . . .
C12 C 0.0700(5) 0.2605(4) 0.0666(3) 0.060(2) Uani 1 d . . .
H12A H 0.0799 0.2667 0.0284 0.089 Uiso 1 calc R . .
H12B H 0.0159 0.2427 0.0596 0.089 Uiso 1 calc R . .
H12C H 0.1137 0.2369 0.0917 0.089 Uiso 1 calc R . .
C13 C 0.1564(5) 0.3438(4) 0.1126(4) 0.061(2) Uani 1 d . . .
H13A H 0.1986 0.3207 0.1400 0.091 Uiso 1 calc R . .
H13B H 0.1546 0.3794 0.1311 0.091 Uiso 1 calc R . .
H13C H 0.1703 0.3489 0.0757 0.091 Uiso 1 calc R . .
C14 C 0.0032(6) 0.3554(5) 0.0577(4) 0.089(3) Uani 1 d . . .
H14A H 0.0179 0.3644 0.0219 0.133 Uiso 1 calc R . .
H14B H 0.0010 0.3890 0.0798 0.133 Uiso 1 calc R . .
H14C H -0.0512 0.3374 0.0463 0.133 Uiso 1 calc R . .
C15 C 0.0715(4) 0.3291(3) 0.3955(3) 0.0347(14) Uani 1 d . . .
C16 C -0.0406(4) 0.2768(3) 0.3510(3) 0.0469(18) Uani 1 d . . .
H16 H -0.0748 0.2492 0.3274 0.056 Uiso 1 calc R . .
C17 C -0.0637(5) 0.3126(3) 0.3871(4) 0.052(2) Uani 1 d . . .
H17 H -0.1166 0.3147 0.3928 0.062 Uiso 1 calc R . .
C18 C 0.0060(5) 0.3961(3) 0.4544(3) 0.0485(18) Uani 1 d . . .
C19 C 0.0287(6) 0.4481(3) 0.4246(4) 0.062(2) Uani 1 d . . .
H19A H 0.0862 0.4453 0.4242 0.094 Uiso 1 calc R . .
H19B H 0.0227 0.4806 0.4471 0.094 Uiso 1 calc R . .
H19C H -0.0086 0.4510 0.3836 0.094 Uiso 1 calc R . .
C20 C -0.0844(6) 0.4026(4) 0.4583(5) 0.083(3) Uani 1 d . . .
H20A H -0.1242 0.4035 0.4181 0.124 Uiso 1 calc R . .
H20B H -0.0882 0.4368 0.4790 0.124 Uiso 1 calc R . .
H20C H -0.0972 0.3717 0.4803 0.124 Uiso 1 calc R . .
C21 C 0.0670(6) 0.3874(4) 0.5175(3) 0.061(2) Uani 1 d . . .
H21A H 0.0525 0.3537 0.5344 0.091 Uiso 1 calc R . .
H21B H 0.0636 0.4185 0.5428 0.091 Uiso 1 calc R . .
H21C H 0.1237 0.3844 0.5154 0.091 Uiso 1 calc R . .
C22 C 0.4919(4) 0.2478(2) 0.2938(2) 0.0282(13) Uani 1 d . . .
C23 C 0.6105(4) 0.2764(3) 0.3618(3) 0.0330(14) Uani 1 d . . .
H23 H 0.6531 0.2996 0.3852 0.040 Uiso 1 calc R . .
C24 C 0.6072(4) 0.2208(3) 0.3678(3) 0.0397(16) Uani 1 d . . .
H24 H 0.6469 0.1986 0.3955 0.048 Uiso 1 calc R . .
C25 C 0.5080(5) 0.1422(3) 0.3149(3) 0.0463(18) Uani 1 d . . .
C26 C 0.5828(7) 0.1069(3) 0.3508(4) 0.085(3) Uani 1 d . . .
H26A H 0.6319 0.1167 0.3394 0.127 Uiso 1 calc R . .
H26B H 0.5699 0.0681 0.3422 0.127 Uiso 1 calc R . .
H26C H 0.5940 0.1136 0.3935 0.127 Uiso 1 calc R . .
C27 C 0.4881(5) 0.1270(3) 0.2475(3) 0.0507(19) Uani 1 d . . .
H27A H 0.4375 0.1460 0.2242 0.076 Uiso 1 calc R . .
H27B H 0.4798 0.0874 0.2426 0.076 Uiso 1 calc R . .
H27C H 0.5345 0.1381 0.2337 0.076 Uiso 1 calc R . .
C28 C 0.4325(6) 0.1331(3) 0.3369(4) 0.072(3) Uani 1 d . . .
H28A H 0.4472 0.1430 0.3791 0.109 Uiso 1 calc R . .
H28B H 0.4161 0.0945 0.3319 0.109 Uiso 1 calc R . .
H28C H 0.3862 0.1559 0.3137 0.109 Uiso 1 calc R . .
C29 C 0.5572(4) 0.4297(2) 0.3778(3) 0.0314(13) Uani 1 d . . .
C30 C 0.6575(4) 0.4026(3) 0.3392(3) 0.0381(15) Uani 1 d . . .
H30 H 0.6852 0.3843 0.3155 0.046 Uiso 1 calc R . .
C31 C 0.6915(4) 0.4402(3) 0.3822(3) 0.0443(17) Uani 1 d . . .
H31 H 0.7472 0.4529 0.3934 0.053 Uiso 1 calc R . .
C32 C 0.6443(4) 0.4974(3) 0.4598(4) 0.0497(19) Uani 1 d . . .
C33 C 0.6211(5) 0.4692(4) 0.5105(3) 0.062(2) Uani 1 d . . .
H33A H 0.5622 0.4591 0.4967 0.093 Uiso 1 calc R . .
H33B H 0.6314 0.4943 0.5444 0.093 Uiso 1 calc R . .
H33C H 0.6549 0.4362 0.5228 0.093 Uiso 1 calc R . .
C34 C 0.5929(6) 0.5504(3) 0.4379(4) 0.067(2) Uani 1 d . . .
H34A H 0.6059 0.5650 0.4033 0.100 Uiso 1 calc R . .
H34B H 0.6069 0.5776 0.4699 0.100 Uiso 1 calc R . .
H34C H 0.5335 0.5418 0.4268 0.100 Uiso 1 calc R . .
C35 C 0.7390(5) 0.5120(4) 0.4824(4) 0.080(3) Uani 1 d . . .
H35A H 0.7714 0.4789 0.4977 0.120 Uiso 1 calc R . .
H35B H 0.7492 0.5392 0.5144 0.120 Uiso 1 calc R . .
H35C H 0.7558 0.5270 0.4495 0.120 Uiso 1 calc R . .
C36 C 0.4687(4) 0.4005(2) 0.1891(3) 0.0287(13) Uani 1 d . . .
C37 C 0.5524(4) 0.3265(3) 0.1970(3) 0.0338(14) Uani 1 d . . .
H37 H 0.5872 0.2963 0.2133 0.041 Uiso 1 calc R . .
C38 C 0.5307(4) 0.3444(3) 0.1392(3) 0.0345(14) Uani 1 d . . .
H38 H 0.5486 0.3289 0.1085 0.041 Uiso 1 calc R . .
C39 C 0.4343(5) 0.4193(3) 0.0739(3) 0.0496(19) Uani 1 d . . .
C40 C 0.3380(6) 0.4189(6) 0.0634(4) 0.101(4) Uani 1 d . . .
H40A H 0.3260 0.4385 0.0959 0.152 Uiso 1 calc R . .
H40B H 0.3186 0.3810 0.0622 0.152 Uiso 1 calc R . .
H40C H 0.3095 0.4369 0.0255 0.152 Uiso 1 calc R . .
C41 C 0.4704(7) 0.4775(3) 0.0766(4) 0.075(3) Uani 1 d . . .
H41A H 0.4641 0.4968 0.1113 0.112 Uiso 1 calc R . .
H41B H 0.4406 0.4975 0.0403 0.112 Uiso 1 calc R . .
H41C H 0.5294 0.4753 0.0801 0.112 Uiso 1 calc R . .
C42 C 0.4521(5) 0.3875(4) 0.0222(3) 0.059(2) Uani 1 d . . .
H42A H 0.5121 0.3864 0.0289 0.088 Uiso 1 calc R . .
H42B H 0.4247 0.4060 -0.0156 0.088 Uiso 1 calc R . .
H42C H 0.4308 0.3501 0.0207 0.088 Uiso 1 calc R . .
C43 C 0.4125(4) 0.2810(3) 0.4028(3) 0.0348(14) Uani 1 d . . .
H43A H 0.4348 0.3146 0.3900 0.042 Uiso 1 calc R . .
H43B H 0.4436 0.2495 0.3941 0.042 Uiso 1 calc R . .
C44 C 0.4281(4) 0.2839(2) 0.4704(2) 0.0278(13) Uani 1 d . . .
C45 C 0.5090(4) 0.2906(3) 0.5102(3) 0.0464(18) Uani 1 d . . .
H45 H 0.5552 0.2933 0.4958 0.056 Uiso 1 calc R . .
C46 C 0.5202(5) 0.2934(3) 0.5717(3) 0.0510(19) Uani 1 d . . .
H46 H 0.5742 0.2978 0.5993 0.061 Uiso 1 calc R . .
C47 C 0.4499(4) 0.2896(3) 0.5919(3) 0.0421(16) Uani 1 d . . .
H47 H 0.4563 0.2917 0.6332 0.050 Uiso 1 calc R . .
C48 C 0.3706(4) 0.2827(3) 0.5504(3) 0.0341(14) Uani 1 d . . .
C49 C 0.2920(5) 0.2774(4) 0.5692(3) 0.058(2) Uani 1 d . . .
H49A H 0.2546 0.3080 0.5527 0.087 Uiso 1 calc R . .
H49B H 0.3073 0.2779 0.6127 0.087 Uiso 1 calc R . .
H49C H 0.2639 0.2429 0.5540 0.087 Uiso 1 calc R . .
C50 C 0.2006(4) 0.3901(3) 0.2731(3) 0.0393(15) Uani 1 d . . .
H50A H 0.1805 0.3678 0.3007 0.047 Uiso 1 calc R . .
H50B H 0.1613 0.3849 0.2325 0.047 Uiso 1 calc R . .
C51 C 0.1998(4) 0.4507(2) 0.2904(3) 0.0317(14) Uani 1 d . . .
C52 C 0.1304(4) 0.4742(3) 0.3014(3) 0.0429(16) Uani 1 d . . .
H52 H 0.0826 0.4528 0.2987 0.051 Uiso 1 calc R . .
C53 C 0.1330(5) 0.5302(3) 0.3167(3) 0.0466(18) Uani 1 d . . .
H53 H 0.0875 0.5466 0.3256 0.056 Uiso 1 calc R . .
C54 C 0.2035(5) 0.5614(3) 0.3188(3) 0.0460(17) Uani 1 d . . .
H54 H 0.2052 0.5993 0.3282 0.055 Uiso 1 calc R . .
C55 C 0.2715(4) 0.5365(3) 0.3070(3) 0.0381(15) Uani 1 d . . .
C56 C 0.3501(5) 0.5677(3) 0.3090(4) 0.060(2) Uani 1 d . . .
H56A H 0.3979 0.5509 0.3384 0.089 Uiso 1 calc R . .
H56B H 0.3448 0.6058 0.3201 0.089 Uiso 1 calc R . .
H56C H 0.3580 0.5666 0.2697 0.089 Uiso 1 calc R . .
Cl4 Cl 0.67207(15) 0.46059(10) 0.20107(11) 0.0741(6) Uani 1 d . . .
Cl5 Cl 0.09476(14) 0.82001(11) 0.88772(10) 0.0745(7) Uani 1 d . . .
Cl3 Cl 0.84015(16) 0.41959(12) 0.26586(12) 0.0828(7) Uani 1 d . . .
C57 C 0.7491(6) 0.4106(4) 0.2024(4) 0.075(3) Uani 1 d . . .
H57A H 0.7646 0.4134 0.1654 0.090 Uiso 1 calc R . .
H57B H 0.7259 0.3736 0.2037 0.090 Uiso 1 calc R . .
C58 C 0.1910(6) 0.7838(4) 0.9202(5) 0.077(3) Uani 1 d . . .
H58A H 0.1808 0.7509 0.9413 0.092 Uiso 1 calc R . .
H58B H 0.2136 0.7718 0.8883 0.092 Uiso 1 calc R . .
Cl8 Cl 0.09088(18) 0.06106(14) 0.16900(11) 0.0950(9) Uani 1 d . . .
Cl6 Cl 0.26409(18) 0.82647(14) 0.97077(18) 0.1251(13) Uani 1 d . . .
Cl7 Cl 0.25692(19) 0.09323(16) 0.16905(16) 0.1119(10) Uani 1 d . . .
C59 C 0.1893(7) 0.0856(4) 0.2118(4) 0.079(3) Uani 1 d . . .
H59A H 0.2141 0.0598 0.2449 0.095 Uiso 1 calc R . .
H59B H 0.1825 0.1214 0.2293 0.095 Uiso 1 calc R . .
Cl20 Cl 0.25772(12) 0.73349(9) 0.26414(11) 0.0634(6) Uani 1 d . . .
Cl30 Cl 0.73357(14) 0.37818(10) 0.03005(9) 0.0651(6) Uani 1 d D . .
O30 O 0.8020(4) 0.3783(5) 0.0817(3) 0.117(3) Uani 1 d D . .
O31 O 0.7512(7) 0.3442(4) -0.0137(4) 0.150(4) Uani 1 d D A 1
O32 O 0.718(3) 0.4297(6) 0.0009(9) 0.169(18) Uani 0.50 d PD A 1
O33 O 0.6654(11) 0.3434(12) 0.0283(15) 0.174(13) Uani 0.50 d PD A 1
O31A O 0.679(5) 0.357(4) 0.059(3) 0.62(8) Uani 0.50 d PD A 2
O32A O 0.775(4) 0.4217(17) 0.011(3) 0.39(4) Uani 0.50 d PD A 2
O33A O 0.6771(12) 0.4167(11) 0.0381(14) 0.151(10) Uani 0.50 d PD A 2
O20 O 0.1846(4) 0.7022(3) 0.2588(4) 0.0264(18) Uani 0.50 d P . .
O21 O 0.2440(4) 0.7793(3) 0.2243(3) 0.088(2) Uani 1 d . . .
O22 O 0.3303(5) 0.7062(3) 0.2668(5) 0.134(4) Uani 1 d . . .
O23 O 0.2826(7) 0.7603(6) 0.3253(4) 0.177(5) Uani 1 d . . .
C95 O 0.1758(9) 0.7455(8) 0.0524(9) 0.265(9) Uani 1 d . . .
C90 C 0.0897(5) 0.6342(5) 0.1043(3) 0.084(4) Uani 1 d D . .
H90A H 0.0454 0.6100 0.1080 0.127 Uiso 1 calc R . .
H90B H 0.0901 0.6342 0.0630 0.127 Uiso 1 calc R . .
H90C H 0.0797 0.6714 0.1159 0.127 Uiso 1 calc R . .
C91 C 0.1611(7) 0.6168(4) 0.1390(5) 0.098(3) Uiso 1 d D . .
H91C H 0.2034 0.6426 0.1339 0.118 Uiso 1 calc R B 1
H91D H 0.1600 0.6216 0.1804 0.118 Uiso 1 calc R B 1
H91A H 0.1290 0.5945 0.1052 0.118 Uiso 1 d R . .
H91B H 0.1359 0.6093 0.1703 0.118 Uiso 1 d R . .
C92 C 0.1882(15) 0.5711(6) 0.136(3) 0.42(6) Uiso 0.50 d PD C 1
H92A H 0.2418 0.5711 0.1689 0.504 Uiso 0.50 calc PR C 1
H92B H 0.2031 0.5719 0.0992 0.504 Uiso 0.50 calc PR C 1
C93 C 0.1620(12) 0.5238(6) 0.1376(7) 0.055(4) Uiso 0.50 d PD C 1
H93A H 0.2117 0.5021 0.1589 0.066 Uiso 0.50 calc PR C 1
H93B H 0.1276 0.5256 0.1646 0.066 Uiso 0.50 calc PR C 1
C94 C 0.1243(11) 0.4958(6) 0.0977(7) 0.051(4) Uiso 0.50 d PD C 1
H94A H 0.1270 0.4577 0.1111 0.076 Uiso 0.50 calc PR C 1
H94B H 0.1482 0.4987 0.0650 0.076 Uiso 0.50 calc PR C 1
H94C H 0.0662 0.5078 0.0837 0.076 Uiso 0.50 calc PR C 1
C92A C 0.1941(14) 0.5780(6) 0.1601(11) 0.124(10) Uiso 0.50 d PD C 2
H92C H 0.1688 0.5683 0.1913 0.148 Uiso 0.50 calc PR C 2
H92D H 0.2517 0.5895 0.1815 0.148 Uiso 0.50 calc PR C 2
C93A C 0.2013(13) 0.5325(7) 0.1350(12) 0.110(9) Uiso 0.50 d PD C 2
H93C H 0.2155 0.5432 0.0989 0.132 Uiso 0.50 calc PR C 2
H93D H 0.2522 0.5156 0.1621 0.132 Uiso 0.50 calc PR C 2
C94A C 0.1564(9) 0.4975(5) 0.1201(7) 0.031(3) Uiso 0.50 d PD C 2
H94D H 0.1875 0.4633 0.1223 0.047 Uiso 0.50 calc PR C 2
H94E H 0.1215 0.5036 0.0789 0.047 Uiso 0.50 calc PR C 2
H94F H 0.1213 0.4950 0.1459 0.047 Uiso 0.50 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 '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
O2 Zn1 N14 83.01(18) . . ?
O2 Zn1 S6 119.49(14) . . ?
N14 Zn1 S6 111.53(14) . . ?
O2 Zn1 S5 115.44(13) . . ?
N14 Zn1 S5 99.71(15) . . ?
S6 Zn1 S5 118.74(7) . . ?
O1 Zn2 N13 83.21(17) . . ?
O1 Zn2 S1 119.30(13) . . ?
N13 Zn2 S1 105.68(14) . . ?
O1 Zn2 S3 114.71(13) . . ?
N13 Zn2 S3 103.78(14) . . ?
S1 Zn2 S3 120.39(7) . . ?
O2 Zn3 O1 103.35(17) . . ?
O2 Zn3 S4 118.14(13) . . ?
O1 Zn3 S4 113.35(12) . . ?
O2 Zn3 S2 113.16(13) . . ?
O1 Zn3 S2 117.34(13) . . ?
S4 Zn3 S2 92.16(6) . . ?
C1 S1 Zn2 109.7(2) . . ?
C8 S2 Zn3 107.8(2) . . ?
C15 S3 Zn2 100.5(2) . . ?
C22 S4 Zn3 106.9(2) . . ?
C29 S5 Zn1 101.0(2) . . ?
C36 S6 Zn1 108.7(2) . . ?
C1 N1 C2 108.7(5) . . ?
C1 N1 B1 124.3(5) . . ?
C2 N1 B1 127.0(5) . . ?
C3 N2 C1 107.5(5) . . ?
C3 N2 C4 124.7(5) . . ?
C1 N2 C4 127.7(5) . . ?
C8 N3 C9 107.4(5) . . ?
C8 N3 B1 123.7(5) . . ?
C9 N3 B1 128.1(6) . . ?
C8 N4 C10 107.6(6) . . ?
C8 N4 C11 127.5(6) . . ?
C10 N4 C11 124.8(6) . . ?
C15 N5 C16 107.8(5) . . ?
C15 N5 B1 127.8(5) . . ?
C16 N5 B1 124.3(5) . . ?
C15 N6 C17 108.2(5) . . ?
C15 N6 C18 126.5(6) . . ?
C17 N6 C18 125.1(5) . . ?
C22 N7 C23 108.1(5) . . ?
C22 N7 B2 123.3(5) . . ?
C23 N7 B2 128.3(5) . . ?
C22 N8 C24 108.8(5) . . ?
C22 N8 C25 127.6(5) . . ?
C24 N8 C25 123.5(5) . . ?
C29 N9 C30 108.1(5) . . ?
C29 N9 B2 127.6(5) . . ?
C30 N9 B2 124.3(5) . . ?
C29 N10 C31 107.9(5) . . ?
C29 N10 C32 126.8(5) . . ?
C31 N10 C32 125.2(5) . . ?
C36 N11 C37 108.9(5) . . ?
C36 N11 B2 124.7(5) . . ?
C37 N11 B2 126.0(5) . . ?
C36 N12 C38 107.3(5) . . ?
C36 N12 C39 128.4(5) . . ?
C38 N12 C39 124.3(5) . . ?
C44 N13 C48 119.7(5) . . ?
C44 N13 Zn2 111.6(4) . . ?
C48 N13 Zn2 128.7(4) . . ?
C51 N14 C55 120.0(5) . . ?
C51 N14 Zn1 111.2(4) . . ?
C55 N14 Zn1 128.3(4) . . ?
C43 O1 Zn3 116.5(3) . . ?
C43 O1 Zn2 114.0(3) . . ?
Zn3 O1 Zn2 128.0(2) . . ?
C50 O2 Zn3 116.6(4) . . ?
C50 O2 Zn1 114.1(4) . . ?
Zn3 O2 Zn1 127.7(2) . . ?
N1 B1 N5 108.6(5) . . ?
N1 B1 N3 111.1(5) . . ?
N5 B1 N3 108.6(5) . . ?
N9 B2 N11 110.2(5) . . ?
N9 B2 N7 109.5(5) . . ?
N11 B2 N7 109.6(5) . . ?
N1 C1 N2 107.5(5) . . ?
N1 C1 S1 126.9(5) . . ?
N2 C1 S1 125.3(5) . . ?
C3 C2 N1 107.9(6) . . ?
C2 C3 N2 108.5(6) . . ?
N2 C4 C5 108.1(6) . . ?
N2 C4 C6 109.9(6) . . ?
C5 C4 C6 112.7(6) . . ?
N2 C4 C7 108.3(6) . . ?
C5 C4 C7 109.4(7) . . ?
C6 C4 C7 108.3(7) . . ?
N4 C8 N3 108.0(5) . . ?
N4 C8 S2 128.2(5) . . ?
N3 C8 S2 123.8(5) . . ?
C10 C9 N3 108.7(6) . . ?
C9 C10 N4 108.1(6) . . ?
C12 C11 N4 109.8(6) . . ?
C12 C11 C13 110.9(7) . . ?
N4 C11 C13 109.6(6) . . ?
C12 C11 C14 110.5(7) . . ?
N4 C11 C14 107.6(7) . . ?
C13 C11 C14 108.4(7) . . ?
N6 C15 N5 107.8(5) . . ?
N6 C15 S3 126.6(5) . . ?
N5 C15 S3 125.5(5) . . ?
C17 C16 N5 108.8(6) . . ?
C16 C17 N6 107.2(6) . . ?
N6 C18 C21 110.7(6) . . ?
N6 C18 C19 108.6(6) . . ?
C21 C18 C19 111.4(7) . . ?
N6 C18 C20 107.9(6) . . ?
C21 C18 C20 109.2(7) . . ?
C19 C18 C20 109.0(7) . . ?
N7 C22 N8 107.3(5) . . ?
N7 C22 S4 124.1(4) . . ?
N8 C22 S4 128.6(5) . . ?
C24 C23 N7 108.8(6) . . ?
C23 C24 N8 106.9(5) . . ?
C28 C25 N8 108.1(6) . . ?
C28 C25 C26 111.0(7) . . ?
N8 C25 C26 108.1(6) . . ?
C28 C25 C27 111.7(7) . . ?
N8 C25 C27 110.2(5) . . ?
C26 C25 C27 107.7(6) . . ?
N9 C29 N10 107.6(5) . . ?
N9 C29 S5 125.3(4) . . ?
N10 C29 S5 127.1(4) . . ?
C31 C30 N9 108.0(6) . . ?
C30 C31 N10 108.4(6) . . ?
C33 C32 N10 109.0(6) . . ?
C33 C32 C34 112.3(7) . . ?
N10 C32 C34 109.8(6) . . ?
C33 C32 C35 108.6(7) . . ?
N10 C32 C35 107.7(6) . . ?
C34 C32 C35 109.3(7) . . ?
N11 C36 N12 107.9(5) . . ?
N11 C36 S6 125.4(4) . . ?
N12 C36 S6 126.5(4) . . ?
C38 C37 N11 107.4(5) . . ?
C37 C38 N12 108.5(5) . . ?
N12 C39 C41 108.9(6) . . ?
N12 C39 C42 109.4(6) . . ?
C41 C39 C42 108.8(6) . . ?
N12 C39 C40 108.1(6) . . ?
C41 C39 C40 113.0(8) . . ?
C42 C39 C40 108.7(7) . . ?
O1 C43 C44 114.1(5) . . ?
N13 C44 C45 122.0(5) . . ?
N13 C44 C43 117.1(5) . . ?
C45 C44 C43 121.0(6) . . ?
C46 C45 C44 119.0(7) . . ?
C45 C46 C47 119.1(6) . . ?
C48 C47 C46 119.6(6) . . ?
N13 C48 C47 120.6(6) . . ?
N13 C48 C49 117.1(6) . . ?
C47 C48 C49 122.3(6) . . ?
O2 C50 C51 113.6(5) . . ?
N14 C51 C52 121.6(6) . . ?
N14 C51 C50 117.0(5) . . ?
C52 C51 C50 121.3(6) . . ?
C51 C52 C53 118.9(7) . . ?
C54 C53 C52 119.6(6) . . ?
C53 C54 C55 119.8(6) . . ?
N14 C55 C54 120.2(6) . . ?
N14 C55 C56 117.3(6) . . ?
C54 C55 C56 122.5(6) . . ?
Cl4 C57 Cl3 111.3(5) . . ?
Cl6 C58 Cl5 110.4(5) . . ?
Cl8 C59 Cl7 112.1(5) . . ?
O22 Cl20 O20 118.7(5) . . ?
O22 Cl20 O21 111.5(5) . . ?
O20 Cl20 O21 113.7(4) . . ?
O22 Cl20 O23 100.7(7) . . ?
O20 Cl20 O23 106.8(5) . . ?
O21 Cl20 O23 103.1(6) . . ?
O30 Cl30 O33A 107.2(12) . . ?
O30 Cl30 O32 113.4(13) . . ?
O33A Cl30 O32 56.0(16) . . ?
O30 Cl30 O31A 94(4) . . ?
O33A Cl30 O31A 67(4) . . ?
O32 Cl30 O31A 121(5) . . ?
O30 Cl30 O32A 85(3) . . ?
O33A Cl30 O32A 88(3) . . ?
O32 Cl30 O32A 38(3) . . ?
O31A Cl30 O32A 153(4) . . ?
O30 Cl30 O33 118.1(13) . . ?
O33A Cl30 O33 79.7(18) . . ?
O32 Cl30 O33 120(2) . . ?
O31A Cl30 O33 31(3) . . ?
O32A Cl30 O33 156(3) . . ?
O30 Cl30 O31 109.3(5) . . ?
O33A Cl30 O31 142.9(13) . . ?
O32 Cl30 O31 102.2(14) . . ?
O31A Cl30 O31 117(3) . . ?
O32A Cl30 O31 88(2) . . ?
O33 Cl30 O31 89.0(15) . . ?
Cl30 O31A O33A 56(2) . . ?
Cl30 O33A O31A 57(2) . . ?
C92A C91 C92 27(3) . . ?
C92A C91 C90 141.5(15) . . ?
C92 C91 C90 123.9(18) . . ?
C91 C92 C93 135(3) . . ?
C94 C93 C92 129(3) . . ?
C91 C92A C93A 129(2) . . ?
C94A C93A C92A 131(2) . . ?
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 O2 1.978(4) . ?
Zn1 N14 2.084(5) . ?
Zn1 S6 2.3177(18) . ?
Zn1 S5 2.3649(18) . ?
Zn2 O1 1.973(4) . ?
Zn2 N13 2.067(5) . ?
Zn2 S1 2.3258(19) . ?
Zn2 S3 2.3484(18) . ?
Zn3 O2 1.965(4) . ?
Zn3 O1 1.966(4) . ?
Zn3 S4 2.3411(16) . ?
Zn3 S2 2.3571(16) . ?
S1 C1 1.720(6) . ?
S2 C8 1.726(6) . ?
S3 C15 1.732(6) . ?
S4 C22 1.721(6) . ?
S5 C29 1.720(6) . ?
S6 C36 1.723(6) . ?
N1 C1 1.344(8) . ?
N1 C2 1.384(8) . ?
N1 B1 1.533(9) . ?
N2 C3 1.377(8) . ?
N2 C1 1.382(8) . ?
N2 C4 1.506(9) . ?
N3 C8 1.364(8) . ?
N3 C9 1.389(8) . ?
N3 B1 1.566(9) . ?
N4 C8 1.360(8) . ?
N4 C10 1.394(9) . ?
N4 C11 1.514(9) . ?
N5 C15 1.359(8) . ?
N5 C16 1.381(8) . ?
N5 B1 1.540(9) . ?
N6 C15 1.353(8) . ?
N6 C17 1.395(9) . ?
N6 C18 1.508(8) . ?
N7 C22 1.355(7) . ?
N7 C23 1.375(7) . ?
N7 B2 1.553(8) . ?
N8 C22 1.358(7) . ?
N8 C24 1.383(8) . ?
N8 C25 1.509(8) . ?
N9 C29 1.356(7) . ?
N9 C30 1.384(8) . ?
N9 B2 1.535(8) . ?
N10 C29 1.360(8) . ?
N10 C31 1.379(8) . ?
N10 C32 1.513(8) . ?
N11 C36 1.349(7) . ?
N11 C37 1.384(7) . ?
N11 B2 1.542(8) . ?
N12 C36 1.370(7) . ?
N12 C38 1.391(8) . ?
N12 C39 1.503(8) . ?
N13 C44 1.335(8) . ?
N13 C48 1.364(7) . ?
N14 C51 1.343(8) . ?
N14 C55 1.366(8) . ?
O1 C43 1.393(7) . ?
O2 C50 1.407(7) . ?
C2 C3 1.338(10) . ?
C4 C5 1.517(11) . ?
C4 C6 1.527(10) . ?
C4 C7 1.533(10) . ?
C9 C10 1.325(10) . ?
C11 C12 1.513(12) . ?
C11 C13 1.515(10) . ?
C11 C14 1.540(11) . ?
C16 C17 1.333(9) . ?
C18 C21 1.510(10) . ?
C18 C19 1.527(11) . ?
C18 C20 1.540(11) . ?
C23 C24 1.340(9) . ?
C25 C28 1.510(11) . ?
C25 C26 1.517(11) . ?
C25 C27 1.534(10) . ?
C30 C31 1.330(9) . ?
C32 C33 1.506(12) . ?
C32 C34 1.524(11) . ?
C32 C35 1.536(10) . ?
C37 C38 1.344(9) . ?
C39 C41 1.512(12) . ?
C39 C42 1.522(10) . ?
C39 C40 1.540(11) . ?
C43 C44 1.507(8) . ?
C44 C45 1.381(9) . ?
C45 C46 1.378(10) . ?
C46 C47 1.391(10) . ?
C47 C48 1.376(9) . ?
C48 C49 1.505(10) . ?
C50 C51 1.505(9) . ?
C51 C52 1.377(9) . ?
C52 C53 1.385(10) . ?
C53 C54 1.378(10) . ?
C54 C55 1.379(9) . ?
C55 C56 1.491(10) . ?
Cl4 C57 1.746(10) . ?
Cl5 C58 1.767(9) . ?
Cl3 C57 1.762(10) . ?
C58 Cl6 1.731(10) . ?
Cl8 C59 1.728(10) . ?
Cl7 C59 1.723(10) . ?
Cl20 O22 1.355(7) . ?
Cl20 O20 1.400(7) . ?
Cl20 O21 1.406(6) . ?
Cl20 O23 1.490(10) . ?
Cl30 O30 1.369(6) . ?
Cl30 O33A 1.368(13) . ?
Cl30 O32 1.392(13) . ?
Cl30 O31A 1.383(16) . ?
Cl30 O32A 1.391(16) . ?
Cl30 O33 1.397(14) . ?
Cl30 O31 1.400(8) . ?
O31A O33A 1.51(9) . ?
C90 C91 1.277(9) . ?
C91 C92A 1.110(13) . ?
C91 C92 1.192(15) . ?
C92 C93 1.215(17) . ?
C93 C94 1.156(14) . ?
C92A C93A 1.259(15) . ?
C93A C94A 1.103(14) . ?
