#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:33:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179188 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/32/4313258.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_4313258
loop_
_publ_author_name
'Heidi Boerzel'
'Margery Koeckert'
'Weiming Bu'
'Bernhard Spingler'
'Stephen J. Lippard'
_publ_section_title
;
 Zinc-Bound Thiolate-Disulfide Exchange: A Strategy for Inhibiting
 Metallo-β-lactamases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1604
_journal_page_last               1615
_journal_paper_doi               10.1021/ic025624f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H33 B N6 S Zn'
_chemical_formula_weight         657.92
_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                 118.398(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.478(2)
_cell_length_b                   11.1977(13)
_cell_length_c                   33.904(3)
_cell_measurement_temperature    193(2)
_cell_volume                     6504.9(12)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'SMART CCD'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            39740
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         14804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0381
_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)+(0.0467P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                9937
_reflns_number_total             14804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025624f_4.cif
_cod_data_source_block           7
_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 
;
_cod_database_code               4313258
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 0.814094(15) -0.74803(2) -0.011841(9) 0.02392(7) Uani 1 1 d . . .
Zn2 Zn -0.235729(15) 0.00465(2) -0.263061(9) 0.02413(7) Uani 1 1 d . . .
S1 S 0.74349(4) -0.72869(6) 0.02385(2) 0.03437(16) Uani 1 1 d . . .
S2 S -0.17189(4) -0.09197(6) -0.19815(2) 0.03100(15) Uani 1 1 d . . .
B1 B 0.92885(16) -0.7532(2) -0.04777(10) 0.0279(6) Uani 1 1 d . . .
H1 H 0.9705(13) -0.7564(18) -0.0617(8) 0.024(6) Uiso 1 1 d . . .
B2 B -0.30828(17) 0.1418(2) -0.35056(10) 0.0271(6) Uani 1 1 d . . .
H2 H -0.3333(13) 0.190(2) -0.3824(8) 0.028(6) Uiso 1 1 d . . .
N11 N 0.92545(11) -0.68156(16) 0.02201(6) 0.0251(4) Uani 1 1 d . . .
N12 N 0.96531(11) -0.68865(16) -0.00227(7) 0.0246(4) Uani 1 1 d . . .
N21 N 0.79305(11) -0.67197(16) -0.07205(7) 0.0248(4) Uani 1 1 d . . .
N22 N 0.85395(11) -0.68855(16) -0.08153(7) 0.0250(4) Uani 1 1 d . . .
N31 N 0.85172(11) -0.90215(16) -0.02787(7) 0.0254(4) Uani 1 1 d . . .
N32 N 0.90578(11) -0.88236(16) -0.04243(6) 0.0253(4) Uani 1 1 d . . .
N51 N -0.17790(11) 0.13169(17) -0.27963(7) 0.0258(4) Uani 1 1 d . . .
N52 N -0.22538(11) 0.18897(16) -0.31907(7) 0.0266(4) Uani 1 1 d . . .
N61 N -0.28000(11) -0.07430(17) -0.32491(6) 0.0266(4) Uani 1 1 d . . .
N62 N -0.30653(11) 0.00624(17) -0.35983(6) 0.0262(4) Uani 1 1 d . . .
N71 N -0.33372(11) 0.11051(16) -0.28468(6) 0.0252(4) Uani 1 1 d . . .
N72 N -0.35798(11) 0.15965(17) -0.32650(6) 0.0258(4) Uani 1 1 d . . .
C11 C 0.97434(13) -0.6318(2) 0.06155(8) 0.0255(5) Uani 1 1 d . . .
C12 C 1.04526(14) -0.6063(2) 0.06253(9) 0.0286(6) Uani 1 1 d . . .
H12 H 1.0900(14) -0.570(2) 0.0862(8) 0.026(6) Uiso 1 1 d . . .
C13 C 1.03766(13) -0.64213(19) 0.02189(8) 0.0257(5) Uani 1 1 d . . .
C14 C 1.09443(16) -0.6307(3) 0.00417(11) 0.0348(6) Uani 1 1 d . . .
H14A H 1.0718(17) -0.591(2) -0.0243(10) 0.049(9) Uiso 1 1 d . . .
H14B H 1.1073(17) -0.708(3) -0.0020(10) 0.055(9) Uiso 1 1 d . . .
H14C H 1.1398(19) -0.581(3) 0.0256(11) 0.065(10) Uiso 1 1 d . . .
C15 C 0.95077(15) -0.6043(2) 0.09602(8) 0.0307(6) Uani 1 1 d . . .
C16 C 0.88243(16) -0.5420(2) 0.08491(10) 0.0356(6) Uani 1 1 d . . .
H16 H 0.8493(13) -0.5214(18) 0.0546(8) 0.013(6) Uiso 1 1 d . . .
C17 C 0.8627(2) -0.5127(3) 0.11785(12) 0.0502(8) Uani 1 1 d . . .
H17 H 0.8171(17) -0.466(2) 0.1091(9) 0.044(8) Uiso 1 1 d . . .
C18 C 0.9108(2) -0.5449(3) 0.16170(12) 0.0607(11) Uani 1 1 d . . .
H18 H 0.8978(17) -0.524(2) 0.1828(10) 0.051(9) Uiso 1 1 d . . .
C19 C 0.9780(2) -0.6068(3) 0.17281(11) 0.0601(10) Uani 1 1 d . . .
H19 H 1.0088(19) -0.631(3) 0.2035(11) 0.063(10) Uiso 1 1 d . . .
C20 C 0.9990(2) -0.6366(3) 0.14061(10) 0.0457(8) Uani 1 1 d . . .
H20 H 1.0444(19) -0.675(3) 0.1476(11) 0.060(10) Uiso 1 1 d . . .
C21 C 0.73263(14) -0.63152(19) -0.10986(8) 0.0258(5) Uani 1 1 d . . .
C22 C 0.75460(16) -0.6216(2) -0.14315(9) 0.0313(6) Uani 1 1 d . . .
H22 H 0.7267(14) -0.594(2) -0.1706(8) 0.024(6) Uiso 1 1 d . . .
C23 C 0.83048(15) -0.6582(2) -0.12474(8) 0.0284(5) Uani 1 1 d . . .
C24 C 0.8834(2) -0.6679(3) -0.14545(11) 0.0428(7) Uani 1 1 d . . .
H24A H 0.8884(19) -0.744(3) -0.1515(11) 0.059(10) Uiso 1 1 d . . .
H24B H 0.935(2) -0.625(3) -0.1270(11) 0.064(10) Uiso 1 1 d . . .
H24C H 0.8592(19) -0.635(3) -0.1749(12) 0.069(10) Uiso 1 1 d . . .
C25 C 0.65557(14) -0.6075(2) -0.11336(9) 0.0280(5) Uani 1 1 d . . .
C26 C 0.64777(17) -0.5546(2) -0.07871(10) 0.0359(6) Uani 1 1 d . . .
H26 H 0.6910(16) -0.533(2) -0.0524(9) 0.036(8) Uiso 1 1 d . . .
C27 C 0.57391(19) -0.5361(3) -0.08304(13) 0.0461(8) Uani 1 1 d . . .
H27 H 0.5726(17) -0.504(3) -0.0593(10) 0.054(9) Uiso 1 1 d . . .
C28 C 0.50873(18) -0.5681(3) -0.12170(13) 0.0516(8) Uani 1 1 d . . .
H28 H 0.4592(19) -0.552(3) -0.1241(10) 0.059(9) Uiso 1 1 d . . .
C29 C 0.51604(18) -0.6187(3) -0.15623(13) 0.0522(8) Uani 1 1 d . . .
H29 H 0.474(2) -0.638(3) -0.1817(12) 0.071(11) Uiso 1 1 d . . .
C30 C 0.58887(16) -0.6387(3) -0.15235(10) 0.0402(7) Uani 1 1 d . . .
H30 H 0.5936(15) -0.676(2) -0.1750(9) 0.035(7) Uiso 1 1 d . . .
C31 C 0.83547(14) -1.0197(2) -0.03273(8) 0.0263(5) Uani 1 1 d . . .
C32 C 0.87908(15) -1.0745(2) -0.05054(8) 0.0306(6) Uani 1 1 d . . .
H32 H 0.8778(15) -1.155(2) -0.0581(9) 0.042(8) Uiso 1 1 d . . .
C33 C 0.92261(14) -0.9862(2) -0.05610(8) 0.0285(5) Uani 1 1 d . . .
C34 C 0.97917(18) -0.9968(3) -0.07411(11) 0.0381(6) Uani 1 1 d . . .
H34A H 0.9574(19) -0.967(3) -0.1041(12) 0.070(11) Uiso 1 1 d . . .
H34B H 1.027(2) -0.952(3) -0.0572(11) 0.065(10) Uiso 1 1 d . . .
H34C H 0.9915(18) -1.073(3) -0.0774(11) 0.065(10) Uiso 1 1 d . . .
C35 C 0.77944(14) -1.0765(2) -0.02094(8) 0.0293(6) Uani 1 1 d . . .
C36 C 0.77190(17) -1.0413(2) 0.01598(9) 0.0366(6) Uani 1 1 d . . .
H36 H 0.8018(15) -0.976(2) 0.0337(9) 0.034(7) Uiso 1 1 d . . .
C37 C 0.71907(19) -1.0983(3) 0.02623(11) 0.0495(8) Uani 1 1 d . . .
H37 H 0.7142(17) -1.069(2) 0.0527(10) 0.054(9) Uiso 1 1 d . . .
C38 C 0.6749(2) -1.1919(3) 0.00035(12) 0.0547(9) Uani 1 1 d . . .
H38 H 0.6383(18) -1.227(3) 0.0076(10) 0.059(9) Uiso 1 1 d . . .
C39 C 0.68258(18) -1.2285(3) -0.03591(13) 0.0500(8) Uani 1 1 d . . .
H39 H 0.6531(17) -1.290(3) -0.0528(10) 0.052(9) Uiso 1 1 d . . .
C40 C 0.73409(16) -1.1714(2) -0.04683(10) 0.0382(7) Uani 1 1 d . . .
H40 H 0.7398(13) -1.191(2) -0.0690(8) 0.018(6) Uiso 1 1 d . . .
C41 C 0.65286(14) -0.8001(2) -0.00809(8) 0.0275(5) Uani 1 1 d . . .
C42 C 0.60411(15) -0.8114(2) 0.01153(9) 0.0334(6) Uani 1 1 d . . .
H42 H 0.6229(14) -0.780(2) 0.0417(9) 0.031(7) Uiso 1 1 d . . .
C43 C 0.53186(16) -0.8644(2) -0.01141(10) 0.0389(7) Uani 1 1 d . . .
H43 H 0.5016(16) -0.873(2) 0.0033(9) 0.048(8) Uiso 1 1 d . . .
C44 C 0.50577(16) -0.9067(2) -0.05438(10) 0.0391(7) Uani 1 1 d . . .
H44 H 0.4549(16) -0.944(2) -0.0695(9) 0.038(7) Uiso 1 1 d . . .
C45 C 0.55279(16) -0.8960(2) -0.07426(10) 0.0354(6) Uani 1 1 d . . .
H45 H 0.5354(14) -0.917(2) -0.1029(8) 0.024(6) Uiso 1 1 d . . .
C46 C 0.62578(15) -0.8434(2) -0.05147(9) 0.0304(6) Uani 1 1 d . . .
H46 H 0.6551(13) -0.837(2) -0.0666(8) 0.025(6) Uiso 1 1 d . . .
C51 C -0.11260(14) 0.1978(2) -0.25848(8) 0.0278(5) Uani 1 1 d . . .
C52 C -0.11987(16) 0.2988(2) -0.28405(9) 0.0334(6) Uani 1 1 d . . .
H52 H -0.0839(15) 0.355(2) -0.2785(8) 0.032(7) Uiso 1 1 d . . .
C53 C -0.19110(15) 0.2913(2) -0.32186(9) 0.0311(6) Uani 1 1 d . . .
C54 C -0.22853(19) 0.3745(3) -0.36067(11) 0.0424(7) Uani 1 1 d . . .
H54A H -0.1994(17) 0.449(3) -0.3557(9) 0.052(8) Uiso 1 1 d . . .
H54B H -0.2305(18) 0.340(3) -0.3878(11) 0.062(10) Uiso 1 1 d . . .
H54C H -0.282(2) 0.398(3) -0.3688(11) 0.073(11) Uiso 1 1 d . . .
C55 C -0.04539(14) 0.1589(2) -0.21666(8) 0.0299(6) Uani 1 1 d . . .
C56 C -0.03008(15) 0.0378(2) -0.20635(9) 0.0324(6) Uani 1 1 d . . .
H56 H -0.0610(14) -0.020(2) -0.2266(8) 0.026(7) Uiso 1 1 d . . .
C57 C 0.03265(16) 0.0025(3) -0.16644(10) 0.0427(7) Uani 1 1 d . . .
H57 H 0.0399(15) -0.082(2) -0.1600(9) 0.035(7) Uiso 1 1 d . . .
C58 C 0.08179(18) 0.0864(4) -0.13699(11) 0.0525(9) Uani 1 1 d . . .
H58 H 0.1231(18) 0.065(3) -0.1113(11) 0.056(9) Uiso 1 1 d . . .
C59 C 0.06867(19) 0.2057(3) -0.14694(12) 0.0552(9) Uani 1 1 d . . .
H59 H 0.1033(18) 0.262(3) -0.1258(11) 0.059(9) Uiso 1 1 d . . .
C60 C 0.00521(16) 0.2419(3) -0.18663(10) 0.0427(7) Uani 1 1 d . . .
H60 H -0.0034(16) 0.326(2) -0.1939(9) 0.043(8) Uiso 1 1 d . . .
C61 C -0.29757(14) -0.1834(2) -0.34325(8) 0.0290(5) Uani 1 1 d . . .
C62 C -0.33507(17) -0.1729(2) -0.38971(9) 0.0365(6) Uani 1 1 d . . .
H62 H -0.3522(15) -0.230(2) -0.4094(9) 0.033(7) Uiso 1 1 d . . .
C63 C -0.33982(15) -0.0535(2) -0.39918(8) 0.0315(6) Uani 1 1 d . . .
C64 C -0.3757(2) 0.0069(3) -0.44374(10) 0.0486(8) Uani 1 1 d . . .
H64A H -0.394(2) -0.054(3) -0.4659(12) 0.078(11) Uiso 1 1 d . . .
H64B H -0.3384(17) 0.053(3) -0.4471(10) 0.052(9) Uiso 1 1 d . . .
H64C H -0.4196(19) 0.066(3) -0.4487(11) 0.066(10) Uiso 1 1 d . . .
C65 C -0.28240(15) -0.2935(2) -0.31609(8) 0.0297(6) Uani 1 1 d . . .
C66 C -0.20938(17) -0.3226(3) -0.28171(10) 0.0419(7) Uani 1 1 d . . .
H66 H -0.1652(17) -0.269(2) -0.2747(10) 0.050(8) Uiso 1 1 d . . .
C67 C -0.1995(2) -0.4275(3) -0.25745(12) 0.0554(9) Uani 1 1 d . . .
H67 H -0.150(2) -0.443(3) -0.2354(11) 0.066(10) Uiso 1 1 d . . .
C68 C -0.2610(2) -0.5027(3) -0.26787(11) 0.0510(8) Uani 1 1 d . . .
H68 H -0.2534(18) -0.571(3) -0.2510(11) 0.061(9) Uiso 1 1 d . . .
C69 C -0.3332(2) -0.4747(3) -0.30165(11) 0.0473(8) Uani 1 1 d . . .
H69 H -0.3785(18) -0.526(3) -0.3106(10) 0.058(9) Uiso 1 1 d . . .
C70 C -0.34439(18) -0.3704(2) -0.32594(10) 0.0390(7) Uani 1 1 d . . .
H70 H -0.3919(16) -0.349(2) -0.3478(9) 0.039(8) Uiso 1 1 d . . .
C71 C -0.38773(14) 0.1391(2) -0.27234(8) 0.0267(5) Uani 1 1 d . . .
C72 C -0.44684(15) 0.2057(2) -0.30627(9) 0.0307(6) Uani 1 1 d . . .
H72 H -0.4916(16) 0.237(2) -0.3064(9) 0.037(7) Uiso 1 1 d . . .
C73 C -0.42645(14) 0.2176(2) -0.33980(9) 0.0294(6) Uani 1 1 d . . .
C74 C -0.46826(19) 0.2801(3) -0.38366(11) 0.0423(7) Uani 1 1 d . . .
H74A H -0.513(2) 0.319(3) -0.3872(10) 0.063(10) Uiso 1 1 d . . .
H74B H -0.480(2) 0.221(3) -0.4072(12) 0.073(11) Uiso 1 1 d . . .
H74C H -0.437(2) 0.340(3) -0.3868(11) 0.079(11) Uiso 1 1 d . . .
C75 C -0.38077(14) 0.0984(2) -0.22930(8) 0.0269(5) Uani 1 1 d . . .
C76 C -0.44587(16) 0.0537(2) -0.22752(10) 0.0339(6) Uani 1 1 d . . .
H76 H -0.4952(16) 0.046(2) -0.2545(9) 0.038(7) Uiso 1 1 d . . .
C77 C -0.43923(19) 0.0119(3) -0.18750(11) 0.0436(7) Uani 1 1 d . . .
H77 H -0.4861(16) -0.021(2) -0.1882(9) 0.040(7) Uiso 1 1 d . . .
C78 C -0.3683(2) 0.0137(3) -0.14906(10) 0.0467(8) Uani 1 1 d . . .
H78 H -0.3631(16) -0.019(2) -0.1210(10) 0.053(9) Uiso 1 1 d . . .
C79 C -0.30355(19) 0.0590(3) -0.15051(10) 0.0442(7) Uani 1 1 d . . .
H79 H -0.2544(18) 0.061(3) -0.1238(10) 0.055(9) Uiso 1 1 d . . .
C80 C -0.30977(16) 0.1015(2) -0.19035(9) 0.0347(6) Uani 1 1 d . . .
H80 H -0.2622(15) 0.134(2) -0.1911(8) 0.038(7) Uiso 1 1 d . . .
C81 C -0.24200(14) -0.1833(2) -0.19396(8) 0.0258(5) Uani 1 1 d . . .
C82 C -0.31892(15) -0.1940(2) -0.22678(9) 0.0322(6) Uani 1 1 d . . .
H82 H -0.3360(14) -0.151(2) -0.2533(9) 0.033(7) Uiso 1 1 d . . .
C83 C -0.37019(17) -0.2673(2) -0.22036(11) 0.0403(7) Uani 1 1 d . . .
H83 H -0.4209(17) -0.275(2) -0.2441(10) 0.046(8) Uiso 1 1 d . . .
C84 C -0.34538(18) -0.3307(2) -0.18111(10) 0.0408(7) Uani 1 1 d . . .
H84 H -0.3803(15) -0.379(2) -0.1763(9) 0.038(7) Uiso 1 1 d . . .
C85 C -0.26897(18) -0.3213(2) -0.14847(9) 0.0379(7) Uani 1 1 d . . .
H85 H -0.2493(15) -0.361(2) -0.1212(9) 0.036(7) Uiso 1 1 d . . .
C86 C -0.21766(16) -0.2487(2) -0.15462(9) 0.0327(6) Uani 1 1 d . . .
H86 H -0.1662(15) -0.243(2) -0.1326(9) 0.028(7) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
N31 Zn1 N11 92.16(7) . . ?
N31 Zn1 N21 90.75(7) . . ?
N11 Zn1 N21 93.63(7) . . ?
N31 Zn1 S1 128.04(6) . . ?
N11 Zn1 S1 114.93(6) . . ?
N21 Zn1 S1 127.73(6) . . ?
N61 Zn2 N51 92.15(8) . . ?
N61 Zn2 N71 90.94(8) . . ?
N51 Zn2 N71 92.29(7) . . ?
N61 Zn2 S2 124.55(6) . . ?
N51 Zn2 S2 119.10(6) . . ?
N71 Zn2 S2 128.16(6) . . ?
C41 S1 Zn1 108.53(8) . . ?
C81 S2 Zn2 105.75(8) . . ?
N12 B1 N22 110.31(19) . . ?
N12 B1 N32 110.0(2) . . ?
N22 B1 N32 107.47(19) . . ?
N52 B2 N72 107.58(19) . . ?
N52 B2 N62 110.9(2) . . ?
N72 B2 N62 108.21(19) . . ?
C11 N11 N12 106.70(18) . . ?
C11 N11 Zn1 140.25(16) . . ?
N12 N11 Zn1 113.05(14) . . ?
C13 N12 N11 109.70(19) . . ?
C13 N12 B1 129.76(19) . . ?
N11 N12 B1 120.29(18) . . ?
C21 N21 N22 106.47(18) . . ?
C21 N21 Zn1 139.07(16) . . ?
N22 N21 Zn1 112.70(14) . . ?
C23 N22 N21 109.42(19) . . ?
C23 N22 B1 129.40(19) . . ?
N21 N22 B1 120.33(18) . . ?
C31 N31 N32 106.79(18) . . ?
C31 N31 Zn1 139.85(16) . . ?
N32 N31 Zn1 113.01(13) . . ?
C33 N32 N31 109.67(18) . . ?
C33 N32 B1 129.28(19) . . ?
N31 N32 B1 120.36(18) . . ?
C51 N51 N52 106.90(18) . . ?
C51 N51 Zn2 137.56(17) . . ?
N52 N51 Zn2 112.84(13) . . ?
C53 N52 N51 109.78(19) . . ?
C53 N52 B2 129.1(2) . . ?
N51 N52 B2 120.85(18) . . ?
C61 N61 N62 106.83(19) . . ?
C61 N61 Zn2 139.32(16) . . ?
N62 N61 Zn2 113.58(14) . . ?
C63 N62 N61 109.40(19) . . ?
C63 N62 B2 129.6(2) . . ?
N61 N62 B2 120.04(19) . . ?
C71 N71 N72 106.82(18) . . ?
C71 N71 Zn2 139.10(16) . . ?
N72 N71 Zn2 113.68(13) . . ?
C73 N72 N71 109.61(18) . . ?
C73 N72 B2 130.6(2) . . ?
N71 N72 B2 119.77(18) . . ?
N11 C11 C12 109.4(2) . . ?
N11 C11 C15 122.5(2) . . ?
C12 C11 C15 128.0(2) . . ?
C13 C12 C11 106.5(2) . . ?
N12 C13 C12 107.7(2) . . ?
N12 C13 C14 123.1(2) . . ?
C12 C13 C14 129.1(2) . . ?
C16 C15 C20 119.2(3) . . ?
C16 C15 C11 120.6(2) . . ?
C20 C15 C11 120.1(3) . . ?
C17 C16 C15 120.0(3) . . ?
C18 C17 C16 120.1(3) . . ?
C19 C18 C17 120.2(3) . . ?
C18 C19 C20 120.7(3) . . ?
C19 C20 C15 119.8(3) . . ?
N21 C21 C22 109.5(2) . . ?
N21 C21 C25 122.4(2) . . ?
C22 C21 C25 128.0(2) . . ?
C23 C22 C21 106.8(2) . . ?
N22 C23 C22 107.8(2) . . ?
N22 C23 C24 122.3(2) . . ?
C22 C23 C24 130.0(2) . . ?
C30 C25 C26 119.0(2) . . ?
C30 C25 C21 119.2(2) . . ?
C26 C25 C21 121.9(2) . . ?
C25 C26 C27 119.9(3) . . ?
C28 C27 C26 120.3(3) . . ?
C29 C28 C27 120.1(3) . . ?
C28 C29 C30 120.4(3) . . ?
C29 C30 C25 120.3(3) . . ?
N31 C31 C32 109.1(2) . . ?
N31 C31 C35 123.4(2) . . ?
C32 C31 C35 127.5(2) . . ?
C33 C32 C31 106.6(2) . . ?
N32 C33 C32 107.9(2) . . ?
N32 C33 C34 123.7(2) . . ?
C32 C33 C34 128.5(2) . . ?
C36 C35 C40 118.6(2) . . ?
C36 C35 C31 122.2(2) . . ?
C40 C35 C31 119.2(2) . . ?
C35 C36 C37 120.3(3) . . ?
C38 C37 C36 120.3(3) . . ?
C39 C38 C37 119.9(3) . . ?
C38 C39 C40 120.3(3) . . ?
C39 C40 C35 120.5(3) . . ?
C46 C41 C42 117.9(2) . . ?
C46 C41 S1 124.91(18) . . ?
C42 C41 S1 117.14(19) . . ?
C43 C42 C41 120.8(2) . . ?
C42 C43 C44 120.6(3) . . ?
C45 C44 C43 119.4(3) . . ?
C44 C45 C46 120.6(3) . . ?
C45 C46 C41 120.7(2) . . ?
N51 C51 C52 108.9(2) . . ?
N51 C51 C55 122.4(2) . . ?
C52 C51 C55 128.6(2) . . ?
C53 C52 C51 106.9(2) . . ?
N52 C53 C52 107.4(2) . . ?
N52 C53 C54 122.8(2) . . ?
C52 C53 C54 129.8(2) . . ?
C60 C55 C56 118.4(3) . . ?
C60 C55 C51 120.6(2) . . ?
C56 C55 C51 121.1(2) . . ?
C57 C56 C55 120.5(3) . . ?
C58 C57 C56 120.2(3) . . ?
C59 C58 C57 120.2(3) . . ?
C58 C59 C60 119.9(3) . . ?
C55 C60 C59 120.8(3) . . ?
N61 C61 C62 109.2(2) . . ?
N61 C61 C65 122.6(2) . . ?
C62 C61 C65 128.1(2) . . ?
C63 C62 C61 106.8(2) . . ?
N62 C63 C62 107.7(2) . . ?
N62 C63 C64 123.3(2) . . ?
C62 C63 C64 128.9(3) . . ?
C66 C65 C70 119.0(3) . . ?
C66 C65 C61 122.8(2) . . ?
C70 C65 C61 118.2(2) . . ?
C65 C66 C67 119.7(3) . . ?
C68 C67 C66 120.6(3) . . ?
C69 C68 C67 120.2(3) . . ?
C68 C69 C70 120.1(3) . . ?
C69 C70 C65 120.4(3) . . ?
N71 C71 C72 109.4(2) . . ?
N71 C71 C75 121.3(2) . . ?
C72 C71 C75 129.3(2) . . ?
C73 C72 C71 106.5(2) . . ?
N72 C73 C72 107.7(2) . . ?
N72 C73 C74 122.9(2) . . ?
C72 C73 C74 129.4(2) . . ?
C80 C75 C76 119.0(2) . . ?
C80 C75 C71 121.1(2) . . ?
C76 C75 C71 119.9(2) . . ?
C77 C76 C75 120.2(3) . . ?
C78 C77 C76 120.5(3) . . ?
C77 C78 C79 119.6(3) . . ?
C80 C79 C78 120.3(3) . . ?
C79 C80 C75 120.5(3) . . ?
C82 C81 C86 118.1(2) . . ?
C82 C81 S2 124.69(19) . . ?
C86 C81 S2 117.24(19) . . ?
C81 C82 C83 120.7(3) . . ?
C84 C83 C82 120.6(3) . . ?
C85 C84 C83 119.2(3) . . ?
C84 C85 C86 120.6(3) . . ?
C85 C86 C81 120.9(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 N31 2.0469(18) . ?
Zn1 N11 2.0514(19) . ?
Zn1 N21 2.0652(19) . ?
Zn1 S1 2.2329(7) . ?
Zn2 N61 2.050(2) . ?
Zn2 N51 2.0518(19) . ?
Zn2 N71 2.0627(19) . ?
Zn2 S2 2.2265(7) . ?
S1 C41 1.764(2) . ?
S2 C81 1.765(2) . ?
B1 N12 1.537(3) . ?
B1 N22 1.541(3) . ?
B1 N32 1.551(3) . ?
B2 N52 1.545(3) . ?
B2 N72 1.547(3) . ?
B2 N62 1.554(3) . ?
N11 C11 1.342(3) . ?
N11 N12 1.376(2) . ?
N12 C13 1.353(3) . ?
N21 C21 1.341(3) . ?
N21 N22 1.381(2) . ?
N22 C23 1.354(3) . ?
N31 C31 1.346(3) . ?
N31 N32 1.377(3) . ?
N32 C33 1.349(3) . ?
N51 C51 1.346(3) . ?
N51 N52 1.371(3) . ?
N52 C53 1.352(3) . ?
N61 C61 1.339(3) . ?
N61 N62 1.378(3) . ?
N62 C63 1.351(3) . ?
N71 C71 1.343(3) . ?
N71 N72 1.378(3) . ?
N72 C73 1.353(3) . ?
C11 C12 1.395(3) . ?
C11 C15 1.477(3) . ?
C12 C13 1.374(3) . ?
C13 C14 1.494(3) . ?
C15 C16 1.387(4) . ?
C15 C20 1.396(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.376(5) . ?
C18 C19 1.366(5) . ?
C19 C20 1.376(4) . ?
C21 C22 1.389(3) . ?
C21 C25 1.473(3) . ?
C22 C23 1.365(3) . ?
C23 C24 1.502(3) . ?
C25 C30 1.387(4) . ?
C25 C26 1.387(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.369(5) . ?
C28 C29 1.368(5) . ?
C29 C30 1.379(4) . ?
C31 C32 1.396(3) . ?
C31 C35 1.473(3) . ?
C32 C33 1.372(3) . ?
C33 C34 1.497(4) . ?
C35 C36 1.385(4) . ?
C35 C40 1.394(4) . ?
C36 C37 1.388(4) . ?
C37 C38 1.375(4) . ?
C38 C39 1.370(5) . ?
C39 C40 1.381(4) . ?
C41 C46 1.392(3) . ?
C41 C42 1.400(3) . ?
C42 C43 1.377(4) . ?
C43 C44 1.379(4) . ?
C44 C45 1.376(4) . ?
C45 C46 1.386(3) . ?
C51 C52 1.391(3) . ?
C51 C55 1.466(3) . ?
C52 C53 1.372(4) . ?
C53 C54 1.489(4) . ?
C55 C60 1.385(4) . ?
C55 C56 1.397(4) . ?
C56 C57 1.381(4) . ?
C57 C58 1.373(4) . ?
C58 C59 1.373(5) . ?
C59 C60 1.386(4) . ?
C61 C62 1.391(4) . ?
C61 C65 1.482(3) . ?
C62 C63 1.368(4) . ?
C63 C64 1.491(4) . ?
C65 C66 1.382(4) . ?
C65 C70 1.388(4) . ?
C66 C67 1.394(4) . ?
C67 C68 1.366(5) . ?
C68 C69 1.362(5) . ?
C69 C70 1.385(4) . ?
C71 C72 1.395(3) . ?
C71 C75 1.472(3) . ?
C72 C73 1.377(3) . ?
C73 C74 1.488(4) . ?
C75 C80 1.386(4) . ?
C75 C76 1.391(3) . ?
C76 C77 1.382(4) . ?
C77 C78 1.377(4) . ?
C78 C79 1.382(4) . ?
C79 C80 1.382(4) . ?
C81 C82 1.382(3) . ?
C81 C86 1.392(3) . ?
C82 C83 1.387(4) . ?
C83 C84 1.377(4) . ?
C84 C85 1.373(4) . ?
C85 C86 1.380(4) . ?
