#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:24:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179894 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019096.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_7019096
loop_
_publ_author_name
'Tanakit, Alisa'
'Rouffet, Matthieu'
'Martin, David P.'
'Cohen, Seth M.'
_publ_section_title
;
 Investigating chelating sulfonamides and their use in metalloproteinase
 inhibitors.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6507
_journal_page_last               6515
_journal_paper_doi               10.1039/c2dt12373h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C92 H86 Cl2 N12 O20 S6 Zn4'
_chemical_formula_weight         2204.47
_chemical_name_systematic
;
?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.033(3)
_cell_angle_beta                 71.268(3)
_cell_angle_gamma                75.693(3)
_cell_formula_units_Z            1
_cell_length_a                   13.7701(11)
_cell_length_b                   13.8498(12)
_cell_length_c                   14.3225(12)
_cell_measurement_reflns_used    24336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.54
_cell_volume                     2448.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24336
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0422
_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)+(0.0757P)²+0.2250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                6422
_reflns_number_total             8556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12373h.txt
_cod_data_source_block           zn4(thbi)6cl2
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019096
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
Zn1 Zn 0.16697(3) 1.14524(3) 0.39663(3) 0.02839(14) Uani 1 1 d .
Zn2 Zn 0.08706(3) 0.90473(3) 0.48007(3) 0.02527(13) Uani 1 1 d .
Cl1 Cl 0.28577(9) 1.24390(9) 0.36104(8) 0.0486(3) Uani 1 1 d .
S1 S 0.20420(9) 1.26421(8) -0.02772(7) 0.0383(3) Uani 1 1 d .
S2 S 0.29501(9) 0.61956(10) 0.77524(8) 0.0533(3) Uani 1 1 d .
S3 S 0.24888(8) 0.81842(8) 0.07489(7) 0.0354(3) Uani 1 1 d .
O1 O 0.00488(18) 1.03064(18) 0.40345(17) 0.0258(6) Uani 1 1 d .
O2 O 0.2545(2) 1.3404(2) -0.0235(2) 0.0495(8) Uani 1 1 d .
O3 O 0.1198(2) 1.2886(2) -0.0714(2) 0.0446(7) Uani 1 1 d .
O4 O 0.20827(18) 0.99793(19) 0.44475(18) 0.0300(6) Uani 1 1 d .
O5 O 0.2001(2) 0.5952(2) 0.8425(2) 0.0533(8) Uani 1 1 d .
O6 O 0.3667(3) 0.6513(3) 0.8065(3) 0.0811(12) Uani 1 1 d .
O7 O -0.03522(18) 0.81300(19) 0.50700(17) 0.0278(6) Uani 1 1 d .
O8 O 0.1776(2) 0.8489(2) 0.0149(2) 0.0456(7) Uani 1 1 d .
O9 O 0.3304(2) 0.8730(2) 0.0577(2) 0.0467(8) Uani 1 1 d .
O10 O 0.0653(5) 0.5416(3) 0.6703(5) 0.1094(18) Uani 1 1 d .
N1 N 0.1447(2) 1.1612(2) 0.2579(2) 0.0286(7) Uani 1 1 d .
N2 N 0.1554(3) 1.2104(2) 0.0946(2) 0.0340(8) Uani 1 1 d .
N3 N 0.1800(2) 0.8055(2) 0.5702(2) 0.0308(7) Uani 1 1 d .
N4 N 0.2636(3) 0.7175(3) 0.6837(3) 0.0448(9) Uani 1 1 d .
N5 N 0.1448(2) 0.8461(2) 0.3492(2) 0.0268(7) Uani 1 1 d .
N6 N 0.1775(2) 0.8256(2) 0.1931(2) 0.0311(7) Uani 1 1 d .
C1 C 0.1913(3) 1.2145(3) 0.1725(3) 0.0322(9) Uani 1 1 d .
H1 H 0.2439 1.2517 0.1647 0.039 Uiso 1 1 calc R
C2 C 0.0784(3) 1.1487(3) 0.1355(3) 0.0306(9) Uani 1 1 d .
C3 C 0.0137(3) 1.1196(3) 0.0961(3) 0.0362(10) Uani 1 1 d .
H3 H 0.0164 1.1401 0.0264 0.043 Uiso 1 1 calc R
C4 C -0.0554(3) 1.0588(3) 0.1640(3) 0.0349(9) Uani 1 1 d .
H4 H -0.1014 1.0371 0.1399 0.042 Uiso 1 1 calc R
C5 C -0.0604(3) 1.0281(3) 0.2666(3) 0.0294(8) Uani 1 1 d .
H5 H -0.1096 0.9864 0.3098 0.035 Uiso 1 1 calc R
C6 C 0.0046(3) 1.0569(3) 0.3071(3) 0.0261(8) Uani 1 1 d .
C7 C 0.0733(3) 1.1189(3) 0.2381(3) 0.0266(8) Uani 1 1 d .
C8 C 0.2974(3) 1.1678(3) -0.0771(3) 0.0369(10) Uani 1 1 d .
C9 C 0.2712(3) 1.1064(3) -0.1244(3) 0.0410(10) Uani 1 1 d .
H9 H 0.2021 1.1161 -0.1291 0.049 Uiso 1 1 calc R
C10 C 0.3464(4) 1.0320(4) -0.1641(3) 0.0508(12) Uani 1 1 d .
H10 H 0.3287 0.9902 -0.1965 0.061 Uiso 1 1 calc R
C11 C 0.4472(4) 1.0164(4) -0.1581(3) 0.0495(12) Uani 1 1 d .
C12 C 0.4720(4) 1.0786(4) -0.1111(3) 0.0514(12) Uani 1 1 d .
H12 H 0.5413 1.0688 -0.1065 0.062 Uiso 1 1 calc R
C13 C 0.3981(4) 1.1540(4) -0.0711(3) 0.0465(11) Uani 1 1 d .
H13 H 0.4162 1.1964 -0.0395 0.056 Uiso 1 1 calc R
C14 C 0.5291(4) 0.9333(5) -0.2007(5) 0.0789(18) Uani 1 1 d .
H14A H 0.4954 0.8824 -0.2082 0.118 Uiso 1 1 calc R
H14B H 0.5731 0.9007 -0.1548 0.118 Uiso 1 1 calc R
H14C H 0.5722 0.9629 -0.2667 0.118 Uiso 1 1 calc R
C15 C 0.1867(3) 0.7233(3) 0.6400(3) 0.0363(9) Uani 1 1 d .
H15 H 0.1435 0.6734 0.6586 0.044 Uiso 1 1 calc R
C16 C 0.3081(3) 0.8064(4) 0.6376(3) 0.0398(10) Uani 1 1 d .
C17 C 0.3842(3) 0.8462(4) 0.6527(4) 0.0558(13) Uani 1 1 d .
H17 H 0.4228 0.8108 0.7000 0.067 Uiso 1 1 calc R
C18 C 0.3986(4) 0.9412(4) 0.5932(4) 0.0591(14) Uani 1 1 d .
H18 H 0.4496 0.9718 0.6004 0.071 Uiso 1 1 calc R
C19 C 0.3428(3) 0.9957(4) 0.5225(3) 0.0446(11) Uani 1 1 d .
H19 H 0.3563 1.0613 0.4846 0.054 Uiso 1 1 calc R
C20 C 0.2684(3) 0.9545(3) 0.5077(3) 0.0309(9) Uani 1 1 d .
C21 C 0.2539(3) 0.8585(3) 0.5679(3) 0.0314(9) Uani 1 1 d .
C22 C 0.3579(4) 0.5161(5) 0.7146(3) 0.0630(16) Uani 1 1 d .
C23 C 0.3031(5) 0.4415(4) 0.7245(4) 0.0779(18) Uani 1 1 d .
H23 H 0.2313 0.4468 0.7600 0.093 Uiso 1 1 calc R
C24 C 0.3551(7) 0.3586(5) 0.6814(5) 0.123(3) Uani 1 1 d .
H24 H 0.3194 0.3068 0.6843 0.148 Uiso 1 1 calc R
C25 C 0.4609(9) 0.3532(8) 0.6338(6) 0.149(5) Uani 1 1 d .
C26 C 0.5134(7) 0.4286(9) 0.6201(6) 0.127(4) Uani 1 1 d .
H26 H 0.5845 0.4245 0.5825 0.152 Uiso 1 1 calc R
C27 C 0.4615(5) 0.5112(7) 0.6618(4) 0.102(3) Uani 1 1 d .
H27 H 0.4968 0.5648 0.6545 0.123 Uiso 1 1 calc R
C28 C 0.5125(9) 0.2550(9) 0.5878(9) 0.198(5) Uiso 1 1 d .
H28A H 0.4819 0.2567 0.5342 0.298 Uiso 1 1 calc R
H28B H 0.4997 0.1938 0.6410 0.298 Uiso 1 1 calc R
H28C H 0.5876 0.2536 0.5599 0.298 Uiso 1 1 calc R
C29 C 0.2094(3) 0.8574(3) 0.2605(3) 0.0296(9) Uani 1 1 d .
H29 H 0.2715 0.8844 0.2435 0.036 Uiso 1 1 calc R
C30 C 0.0826(3) 0.7905(3) 0.2464(3) 0.0274(8) Uani 1 1 d .
C31 C 0.0128(3) 0.7543(3) 0.2198(3) 0.0356(9) Uani 1 1 d .
H31 H 0.0245 0.7435 0.1541 0.043 Uiso 1 1 calc R
C32 C -0.0757(3) 0.7351(3) 0.2972(3) 0.0385(10) Uani 1 1 d .
H32 H -0.1261 0.7090 0.2834 0.046 Uiso 1 1 calc R
C33 C -0.0960(3) 0.7515(3) 0.3944(3) 0.0320(9) Uani 1 1 d .
H33 H -0.1589 0.7368 0.4434 0.038 Uiso 1 1 calc R
C34 C -0.0258(3) 0.7890(3) 0.4200(3) 0.0268(8) Uani 1 1 d .
C35 C 0.0657(3) 0.8046(3) 0.3430(3) 0.0256(8) Uani 1 1 d .
C36 C 0.2980(3) 0.6891(3) 0.0849(3) 0.0326(9) Uani 1 1 d .
C37 C 0.3786(3) 0.6451(4) 0.1300(3) 0.0480(12) Uani 1 1 d .
H37 H 0.4059 0.6852 0.1564 0.058 Uiso 1 1 calc R
C38 C 0.4183(3) 0.5435(4) 0.1360(3) 0.0505(12) Uani 1 1 d .
H38 H 0.4736 0.5138 0.1668 0.061 Uiso 1 1 calc R
C39 C 0.3806(3) 0.4828(3) 0.0987(3) 0.0381(10) Uani 1 1 d .
C40 C 0.3005(3) 0.5285(3) 0.0534(3) 0.0416(10) Uani 1 1 d .
H40 H 0.2741 0.4885 0.0261 0.050 Uiso 1 1 calc R
C41 C 0.2582(3) 0.6309(3) 0.0467(3) 0.0402(10) Uani 1 1 d .
H41 H 0.2027 0.6606 0.0164 0.048 Uiso 1 1 calc R
C42 C 0.4241(4) 0.3714(3) 0.1073(3) 0.0501(12) Uani 1 1 d .
H42A H 0.4998 0.3607 0.0955 0.075 Uiso 1 1 calc R
H42B H 0.4083 0.3467 0.0569 0.075 Uiso 1 1 calc R
H42C H 0.3929 0.3339 0.1750 0.075 Uiso 1 1 calc R
C43 C -0.0224(6) 0.5391(7) 0.8464(8) 0.132(3) Uani 1 1 d .
H43A H 0.0266 0.4779 0.8660 0.198 Uiso 1 1 calc R
H43B H -0.0901 0.5383 0.8970 0.198 Uiso 1 1 calc R
H43C H 0.0043 0.6000 0.8421 0.198 Uiso 1 1 calc R
C44 C -0.0349(6) 0.5408(5) 0.7452(10) 0.132(4) Uani 1 1 d .
H44A H -0.0629 0.4799 0.7495 0.158 Uiso 1 1 calc R
H44B H -0.0848 0.6022 0.7254 0.158 Uiso 1 1 calc R
C45 C 0.0640(11) 0.5392(6) 0.5747(10) 0.173(6) Uani 1 1 d .
H45A H 0.0150 0.5992 0.5507 0.207 Uiso 1 1 calc R
H45B H 0.0380 0.4772 0.5786 0.207 Uiso 1 1 calc R
C46 C 0.1654(11) 0.5393(9) 0.5026(8) 0.183(6) Uani 1 1 d .
H46A H 0.1852 0.6063 0.4877 0.275 Uiso 1 1 calc R
H46B H 0.1629 0.5246 0.4403 0.275 Uiso 1 1 calc R
H46C H 0.2168 0.4869 0.5309 0.275 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'
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'
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
O7 Zn1 O4 106.26(10) 2_576 .
O7 Zn1 N1 110.54(11) 2_576 .
O4 Zn1 N1 105.59(11) . .
O7 Zn1 Cl1 114.27(8) 2_576 .
O4 Zn1 Cl1 117.49(8) . .
N1 Zn1 Cl1 102.25(9) . .
O1 Zn2 O1 79.88(10) 2_576 .
O1 Zn2 N5 164.67(10) 2_576 .
O1 Zn2 N5 89.23(10) . .
O1 Zn2 N3 91.85(10) 2_576 .
O1 Zn2 N3 165.45(11) . .
N5 Zn2 N3 100.94(12) . .
O1 Zn2 O4 93.44(9) 2_576 .
O1 Zn2 O4 87.01(9) . .
N5 Zn2 O4 96.74(10) . .
N3 Zn2 O4 81.53(11) . .
O1 Zn2 O7 88.53(9) 2_576 .
O1 Zn2 O7 91.02(9) . .
N5 Zn2 O7 80.86(10) . .
N3 Zn2 O7 100.79(11) . .
O4 Zn2 O7 176.92(8) . .
O1 Zn2 Zn2 40.52(6) 2_576 2_576
O1 Zn2 Zn2 39.36(6) . 2_576
N5 Zn2 Zn2 127.76(8) . 2_576
N3 Zn2 Zn2 131.27(9) . 2_576
O4 Zn2 Zn2 90.24(7) . 2_576
O7 Zn2 Zn2 89.72(7) . 2_576
O3 S1 O2 122.03(19) . .
O3 S1 N2 105.41(17) . .
O2 S1 N2 103.88(16) . .
O3 S1 C8 109.91(18) . .
O2 S1 C8 109.30(19) . .
N2 S1 C8 104.72(18) . .
O6 S2 O5 121.7(2) . .
O6 S2 N4 104.8(2) . .
O5 S2 N4 106.18(18) . .
O6 S2 C22 110.0(3) . .
O5 S2 C22 107.7(2) . .
N4 S2 C22 105.2(2) . .
O8 S3 O9 122.16(18) . .
O8 S3 N6 106.16(17) . .
O9 S3 N6 103.73(16) . .
O8 S3 C36 109.67(18) . .
O9 S3 C36 110.15(19) . .
N6 S3 C36 103.01(17) . .
C6 O1 Zn2 129.3(2) . 2_576
C6 O1 Zn2 130.3(2) . .
Zn2 O1 Zn2 100.12(10) 2_576 .
C20 O4 Zn1 125.9(2) . .
C20 O4 Zn2 108.1(2) . .
Zn1 O4 Zn2 115.78(11) . .
C34 O7 Zn1 125.5(2) . 2_576
C34 O7 Zn2 107.8(2) . .
Zn1 O7 Zn2 114.17(11) 2_576 .
C45 O10 C44 114.7(8) . .
C1 N1 C7 106.7(3) . .
C1 N1 Zn1 127.2(3) . .
C7 N1 Zn1 126.0(2) . .
C1 N2 C2 107.4(3) . .
C1 N2 S1 124.5(3) . .
C2 N2 S1 128.0(3) . .
C15 N3 C21 106.4(3) . .
C15 N3 Zn2 145.6(3) . .
C21 N3 Zn2 106.4(2) . .
C15 N4 C16 107.2(3) . .
C15 N4 S2 124.1(3) . .
C16 N4 S2 128.7(3) . .
C29 N5 C35 106.2(3) . .
C29 N5 Zn2 143.1(3) . .
C35 N5 Zn2 106.5(2) . .
C29 N6 C30 107.2(3) . .
C29 N6 S3 124.4(3) . .
C30 N6 S3 128.0(2) . .
N1 C1 N2 111.8(3) . .
N1 C1 H1 124.1 . .
N2 C1 H1 124.1 . .
C3 C2 C7 121.6(3) . .
C3 C2 N2 134.0(3) . .
C7 C2 N2 104.4(3) . .
C2 C3 C4 116.0(3) . .
C2 C3 H3 122.0 . .
C4 C3 H3 122.0 . .
C3 C4 C5 122.7(3) . .
C3 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C6 C5 C4 121.8(3) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
O1 C6 C5 125.4(3) . .
O1 C6 C7 119.6(3) . .
C5 C6 C7 115.0(3) . .
C6 C7 N1 127.4(3) . .
C6 C7 C2 122.9(3) . .
N1 C7 C2 109.7(3) . .
C13 C8 C9 120.2(4) . .
C13 C8 S1 119.6(3) . .
C9 C8 S1 120.2(3) . .
C10 C9 C8 119.2(4) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 121.6(4) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C12 118.5(4) . .
C10 C11 C14 121.2(4) . .
C12 C11 C14 120.2(4) . .
C13 C12 C11 121.0(4) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C8 119.6(4) . .
C12 C13 H13 120.2 . .
C8 C13 H13 120.2 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N3 C15 N4 111.7(4) . .
N3 C15 H15 124.2 . .
N4 C15 H15 124.2 . .
C21 C16 C17 121.8(4) . .
C21 C16 N4 103.9(3) . .
C17 C16 N4 134.2(4) . .
C18 C17 C16 114.3(4) . .
C18 C17 H17 122.8 . .
C16 C17 H17 122.8 . .
C17 C18 C19 124.3(4) . .
C17 C18 H18 117.8 . .
C19 C18 H18 117.8 . .
C20 C19 C18 120.5(4) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
O4 C20 C19 127.2(4) . .
O4 C20 C21 117.8(3) . .
C19 C20 C21 115.0(4) . .
C16 C21 N3 110.8(4) . .
C16 C21 C20 124.0(4) . .
N3 C21 C20 125.1(3) . .
C23 C22 C27 122.0(6) . .
C23 C22 S2 119.2(4) . .
C27 C22 S2 118.7(6) . .
C22 C23 C24 118.3(7) . .
C22 C23 H23 120.8 . .
C24 C23 H23 120.8 . .
C23 C24 C25 118.2(9) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
C26 C25 C24 123.3(9) . .
C26 C25 C28 122.6(11) . .
C24 C25 C28 113.8(12) . .
C25 C26 C27 118.3(8) . .
C25 C26 H26 120.9 . .
C27 C26 H26 120.9 . .
C26 C27 C22 119.7(8) . .
C26 C27 H27 120.1 . .
C22 C27 H27 120.1 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N5 C29 N6 111.9(3) . .
N5 C29 H29 124.0 . .
N6 C29 H29 124.0 . .
C31 C30 C35 122.5(3) . .
C31 C30 N6 134.1(3) . .
C35 C30 N6 103.3(3) . .
C30 C31 C32 114.1(3) . .
C30 C31 H31 122.9 . .
C32 C31 H31 122.9 . .
C31 C32 C33 124.5(4) . .
C31 C32 H32 117.8 . .
C33 C32 H32 117.8 . .
C34 C33 C32 121.0(4) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
O7 C34 C33 128.4(3) . .
O7 C34 C35 116.9(3) . .
C33 C34 C35 114.6(3) . .
N5 C35 C30 111.4(3) . .
N5 C35 C34 125.1(3) . .
C30 C35 C34 123.2(3) . .
C41 C36 C37 120.4(4) . .
C41 C36 S3 120.0(3) . .
C37 C36 S3 119.6(3) . .
C38 C37 C36 119.4(4) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
C37 C38 C39 121.9(4) . .
C37 C38 H38 119.0 . .
C39 C38 H38 119.0 . .
C38 C39 C40 117.7(4) . .
C38 C39 C42 121.1(4) . .
C40 C39 C42 121.2(4) . .
C41 C40 C39 121.8(4) . .
C41 C40 H40 119.1 . .
C39 C40 H40 119.1 . .
C36 C41 C40 118.9(4) . .
C36 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O10 C44 C43 109.6(6) . .
O10 C44 H44A 109.8 . .
C43 C44 H44A 109.8 . .
O10 C44 H44B 109.8 . .
C43 C44 H44B 109.8 . .
H44A C44 H44B 108.2 . .
O10 C45 C46 112.9(10) . .
O10 C45 H45A 109.0 . .
C46 C45 H45A 109.0 . .
O10 C45 H45B 109.0 . .
C46 C45 H45B 109.0 . .
H45A C45 H45B 107.8 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.960(2) 2_576
Zn1 O4 1.966(3) .
Zn1 N1 2.051(3) .
Zn1 Cl1 2.2337(11) .
Zn2 O1 2.023(2) 2_576
Zn2 O1 2.073(2) .
Zn2 N5 2.089(3) .
Zn2 N3 2.099(3) .
Zn2 O4 2.207(2) .
Zn2 O7 2.229(2) .
Zn2 Zn2 3.1403(8) 2_576
S1 O3 1.419(3) .
S1 O2 1.422(3) .
S1 N2 1.688(3) .
S1 C8 1.737(4) .
S2 O6 1.405(4) .
S2 O5 1.407(3) .
S2 N4 1.686(3) .
S2 C22 1.774(6) .
S3 O8 1.420(3) .
S3 O9 1.424(3) .
S3 N6 1.678(3) .
S3 C36 1.734(4) .
O1 C6 1.328(4) .
O1 Zn2 2.023(2) 2_576
O4 C20 1.339(4) .
O7 C34 1.334(4) .
O7 Zn1 1.960(2) 2_576
O10 C45 1.384(11) .
O10 C44 1.451(10) .
N1 C1 1.298(5) .
N1 C7 1.395(4) .
N2 C1 1.377(4) .
N2 C2 1.403(5) .
N3 C15 1.298(5) .
N3 C21 1.383(5) .
N4 C15 1.369(5) .
N4 C16 1.412(6) .
N5 C29 1.290(5) .
N5 C35 1.386(4) .
N6 C29 1.388(4) .
N6 C30 1.412(5) .
C1 H1 0.9500 .
C2 C3 1.379(5) .
C2 C7 1.396(5) .
C3 C4 1.382(5) .
C3 H3 0.9500 .
C4 C5 1.396(5) .
C4 H4 0.9500 .
C5 C6 1.391(5) .
C5 H5 0.9500 .
C6 C7 1.394(5) .
C8 C13 1.380(6) .
C8 C9 1.392(5) .
C9 C10 1.369(6) .
C9 H9 0.9500 .
C10 C11 1.377(6) .
C10 H10 0.9500 .
C11 C12 1.387(6) .
C11 C14 1.507(7) .
C12 C13 1.373(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15 0.9500 .
C16 C21 1.375(5) .
C16 C17 1.395(6) .
C17 C18 1.378(7) .
C17 H17 0.9500 .
C18 C19 1.406(6) .
C18 H18 0.9500 .
C19 C20 1.384(5) .
C19 H19 0.9500 .
C20 C21 1.392(5) .
C22 C23 1.376(8) .
C22 C27 1.379(7) .
C23 C24 1.382(9) .
C23 H23 0.9500 .
C24 C25 1.389(12) .
C24 H24 0.9500 .
C25 C26 1.349(14) .
C25 C28 1.582(14) .
C26 C27 1.368(12) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29 0.9500 .
C30 C31 1.378(5) .
C30 C35 1.387(5) .
C31 C32 1.384(5) .
C31 H31 0.9500 .
C32 C33 1.400(5) .
C32 H32 0.9500 .
C33 C34 1.387(5) .
C33 H33 0.9500 .
C34 C35 1.401(5) .
C36 C41 1.379(5) .
C36 C37 1.389(5) .
C37 C38 1.368(6) .
C37 H37 0.9500 .
C38 C39 1.380(6) .
C38 H38 0.9500 .
C39 C40 1.388(6) .
C39 C42 1.497(6) .
C40 C41 1.382(6) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.507(12) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.446(15) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
