#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/15/7041538.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_7041538
loop_
_publ_author_name
'Liu, Yi'
'Ye, Kaiqi'
'Wang, Yue'
'Zhang, Qichun'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Multitopic ligand directed assembly of low-dimensional metal-chalcogenide
 organic frameworks.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1481
_journal_page_last               1486
_journal_paper_doi               10.1039/c6dt04453k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C51 H41 N3 S4 Zn2'
_chemical_formula_weight         954.85
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-19 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.247(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1137(5)
_cell_length_b                   15.1949(5)
_cell_length_c                   18.2017(5)
_cell_measurement_reflns_used    8367
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      1.75
_cell_volume                     4437.9(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPERP'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX II CCD 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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98312
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0437
_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)+(0.0559P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                5867
_reflns_number_total             10971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04453k2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041536--7041539.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7041538
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
Zn1 Zn 0.167269(19) 0.15322(2) 0.367339(16) 0.04249(11) Uani 1 1 d .
Zn2 Zn 0.28344(2) 0.41627(2) 0.343036(18) 0.04785(12) Uani 1 1 d .
S1 S 0.24803(6) 0.03015(6) 0.37574(5) 0.0661(3) Uani 1 1 d .
S2 S 0.21990(5) 0.29292(6) 0.40145(5) 0.0582(2) Uani 1 1 d .
S3 S 0.24879(6) 0.39517(6) 0.22040(5) 0.0669(3) Uani 1 1 d .
S4 S 0.23918(5) 0.52673(6) 0.41514(5) 0.0600(2) Uani 1 1 d .
N1 N 0.10024(15) 0.15708(16) 0.26558(12) 0.0464(6) Uani 1 1 d .
N2 N -0.58649(14) 0.09315(17) -0.14088(13) 0.0504(7) Uani 1 1 d .
N3 N 0.08412(14) 0.13182(16) -0.55258(11) 0.0450(6) Uani 1 1 d .
C1 C 0.1344(2) 0.1818(3) 0.20604(16) 0.0692(10) Uani 1 1 d .
H1A H 0.1859 0.2098 0.2119 0.083 Uiso 1 1 calc R
C2 C 0.0981(2) 0.1685(3) 0.13544(16) 0.0687(11) Uani 1 1 d .
H2B H 0.1264 0.1857 0.0955 0.082 Uiso 1 1 calc R
C3 C 0.02192(17) 0.1306(2) 0.12321(14) 0.0429(7) Uani 1 1 d .
C4 C -0.0149(2) 0.1074(3) 0.18511(16) 0.0796(12) Uani 1 1 d .
H4A H -0.0676 0.0821 0.1806 0.096 Uiso 1 1 calc R
C5 C 0.0253(2) 0.1210(3) 0.25386(17) 0.0761(11) Uani 1 1 d .
H5A H -0.0016 0.1040 0.2946 0.091 Uiso 1 1 calc R
C6 C -0.02270(18) 0.1143(2) 0.05072(15) 0.0508(8) Uani 1 1 d .
H6A H -0.0771 0.0940 0.0509 0.061 Uiso 1 1 calc R
C7 C 0.00493(18) 0.1251(2) -0.01515(14) 0.0516(8) Uani 1 1 d .
H7A H 0.0606 0.1408 -0.0164 0.062 Uiso 1 1 calc R
C8 C -0.04510(16) 0.1142(2) -0.08633(13) 0.0424(7) Uani 1 1 d .
C9 C -0.00639(17) 0.1192(2) -0.15210(14) 0.0480(8) Uani 1 1 d .
H9A H 0.0509 0.1277 -0.1498 0.058 Uiso 1 1 calc R
C10 C -0.05172(17) 0.1116(2) -0.22111(14) 0.0448(7) Uani 1 1 d .
C11 C -0.13767(17) 0.1008(2) -0.22283(14) 0.0491(8) Uani 1 1 d .
H11A H -0.1689 0.0965 -0.2682 0.059 Uiso 1 1 calc R
C12 C -0.17820(16) 0.0963(2) -0.15868(14) 0.0467(8) Uani 1 1 d .
C13 C -0.13072(17) 0.1019(2) -0.09099(14) 0.0465(8) Uani 1 1 d .
H13A H -0.1571 0.0972 -0.0478 0.056 Uiso 1 1 calc R
C14 C -0.00878(18) 0.1139(2) -0.28860(14) 0.0508(8) Uani 1 1 d .
H14A H 0.0492 0.1145 -0.2827 0.061 Uiso 1 1 calc R
C15 C -0.04394(18) 0.1153(2) -0.35707(15) 0.0516(8) Uani 1 1 d .
H15A H -0.1019 0.1143 -0.3632 0.062 Uiso 1 1 calc R
C16 C 0.0045(2) 0.1488(3) -0.55235(16) 0.0712(11) Uani 1 1 d .
H16A H -0.0244 0.1665 -0.5965 0.085 Uiso 1 1 calc R
C17 C -0.0393(2) 0.1422(3) -0.49110(16) 0.0761(12) Uani 1 1 d .
H17A H -0.0962 0.1541 -0.4953 0.091 Uiso 1 1 calc R
C18 C -0.00041(17) 0.1184(2) -0.42414(14) 0.0428(7) Uani 1 1 d .
C19 C 0.0812(2) 0.1009(3) -0.42526(17) 0.0960(16) Uani 1 1 d .
H19A H 0.1118 0.0849 -0.3815 0.115 Uiso 1 1 calc R
C20 C 0.1206(2) 0.1058(3) -0.48822(18) 0.0993(17) Uani 1 1 d .
H20A H 0.1765 0.0898 -0.4858 0.119 Uiso 1 1 calc R
C21 C -0.26941(17) 0.0882(2) -0.16569(16) 0.0565(9) Uani 1 1 d .
H21A H -0.2943 0.0782 -0.2131 0.068 Uiso 1 1 calc R
C22 C -0.31954(17) 0.0931(2) -0.11402(16) 0.0557(9) Uani 1 1 d .
H22A H -0.2952 0.0982 -0.0659 0.067 Uiso 1 1 calc R
C23 C -0.54353(19) 0.0979(3) -0.07532(17) 0.0670(10) Uani 1 1 d .
H23A H -0.5730 0.1015 -0.0338 0.080 Uiso 1 1 calc R
C24 C -0.45738(19) 0.0977(3) -0.06518(17) 0.0677(10) Uani 1 1 d .
H24A H -0.4306 0.1018 -0.0178 0.081 Uiso 1 1 calc R
C25 C -0.41171(17) 0.0915(2) -0.12412(15) 0.0499(8) Uani 1 1 d .
C26 C -0.4558(2) 0.0821(3) -0.19248(17) 0.0783(12) Uani 1 1 d .
H26A H -0.4277 0.0744 -0.2345 0.094 Uiso 1 1 calc R
C27 C -0.5420(2) 0.0842(3) -0.19793(18) 0.0734(11) Uani 1 1 d .
H27A H -0.5703 0.0791 -0.2446 0.088 Uiso 1 1 calc R
C28 C 0.3500(2) 0.0605(2) 0.36062(16) 0.0610(9) Uani 1 1 d .
C29 C 0.3701(2) 0.1287(4) 0.3143(2) 0.1029(16) Uani 1 1 d .
H29A H 0.3274 0.1591 0.2874 0.123 Uiso 1 1 calc R
C30 C 0.4508(3) 0.1523(4) 0.3074(3) 0.144(3) Uani 1 1 d .
H30A H 0.4619 0.2000 0.2778 0.172 Uiso 1 1 calc R
C31 C 0.5160(3) 0.1064(4) 0.3436(3) 0.138(2) Uani 1 1 d .
H31A H 0.5709 0.1208 0.3371 0.165 Uiso 1 1 calc R
C32 C 0.4982(3) 0.0398(3) 0.3891(3) 0.1012(14) Uani 1 1 d .
H32A H 0.5414 0.0084 0.4143 0.121 Uiso 1 1 calc R
C33 C 0.4163(2) 0.0177(3) 0.3984(2) 0.0749(11) Uani 1 1 d .
H33A H 0.4058 -0.0272 0.4310 0.090 Uiso 1 1 calc R
C34 C 0.2852(2) 0.2829(2) 0.48535(18) 0.0634(9) Uani 1 1 d .
C35 C 0.3447(3) 0.2185(3) 0.4964(2) 0.0991(15) Uani 1 1 d .
H35A H 0.3501 0.1764 0.4600 0.119 Uiso 1 1 calc R
C36 C 0.3968(4) 0.2153(3) 0.5611(3) 0.134(2) Uani 1 1 d .
H36A H 0.4370 0.1715 0.5682 0.160 Uiso 1 1 calc R
C37 C 0.3886(4) 0.2767(4) 0.6140(3) 0.137(2) Uani 1 1 d .
H37A H 0.4220 0.2733 0.6584 0.165 Uiso 1 1 calc R
C38 C 0.3336(3) 0.3417(3) 0.6033(2) 0.1001(15) Uani 1 1 d .
H38A H 0.3313 0.3852 0.6390 0.120 Uiso 1 1 calc R
C39 C 0.2802(2) 0.3454(3) 0.54017(19) 0.0751(11) Uani 1 1 d .
H39A H 0.2406 0.3900 0.5342 0.090 Uiso 1 1 calc R
C40 C 0.24472(19) 0.5007(2) 0.17894(16) 0.0556(8) Uani 1 1 d .
C41 C 0.2084(2) 0.5721(3) 0.20941(19) 0.0718(10) Uani 1 1 d .
H41A H 0.1859 0.5656 0.2544 0.086 Uiso 1 1 calc R
C42 C 0.2042(3) 0.6535(3) 0.1753(2) 0.0889(13) Uani 1 1 d .
H42A H 0.1795 0.7011 0.1969 0.107 Uiso 1 1 calc R
C43 C 0.2380(3) 0.6629(3) 0.1076(2) 0.0931(13) Uani 1 1 d .
H43A H 0.2367 0.7173 0.0841 0.112 Uiso 1 1 calc R
C44 C 0.2727(3) 0.5923(3) 0.0760(2) 0.0875(13) Uani 1 1 d .
H44A H 0.2933 0.5981 0.0302 0.105 Uiso 1 1 calc R
C45 C 0.2774(2) 0.5121(3) 0.11156(19) 0.0709(10) Uani 1 1 d .
H45A H 0.3030 0.4650 0.0901 0.085 Uiso 1 1 calc R
C46 C 0.2827(2) 0.6269(2) 0.38936(16) 0.0517(8) Uani 1 1 d .
C47 C 0.2486(2) 0.7040(3) 0.41213(19) 0.0724(10) Uani 1 1 d .
H47A H 0.2036 0.7017 0.4406 0.087 Uiso 1 1 calc R
C48 C 0.2797(3) 0.7844(3) 0.3937(2) 0.0905(13) Uani 1 1 d .
H48A H 0.2558 0.8354 0.4106 0.109 Uiso 1 1 calc R
C49 C 0.3437(3) 0.7910(3) 0.3519(2) 0.0960(14) Uani 1 1 d .
H49A H 0.3652 0.8456 0.3406 0.115 Uiso 1 1 calc R
C50 C 0.3765(3) 0.7150(3) 0.3264(3) 0.1090(16) Uani 1 1 d .
H50A H 0.4186 0.7180 0.2948 0.131 Uiso 1 1 calc R
C51 C 0.3481(3) 0.6346(3) 0.3469(2) 0.0882(13) Uani 1 1 d .
H51A H 0.3738 0.5839 0.3315 0.106 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'
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
N1 Zn1 N3 108.33(9) . 1_556
N1 Zn1 S1 109.50(7) . .
N3 Zn1 S1 102.95(7) 1_556 .
N1 Zn1 S2 111.06(7) . .
N3 Zn1 S2 101.24(7) 1_556 .
S1 Zn1 S2 122.32(3) . .
N2 Zn2 S3 106.28(7) 4_666 .
N2 Zn2 S4 109.32(7) 4_666 .
S3 Zn2 S4 127.31(4) . .
N2 Zn2 S2 110.04(7) 4_666 .
S3 Zn2 S2 104.22(3) . .
S4 Zn2 S2 98.59(3) . .
C28 S1 Zn1 108.17(13) . .
C34 S2 Zn1 108.69(12) . .
C34 S2 Zn2 101.64(11) . .
Zn1 S2 Zn2 137.64(4) . .
C40 S3 Zn2 106.67(11) . .
C46 S4 Zn2 109.25(11) . .
C1 N1 C5 115.4(3) . .
C1 N1 Zn1 121.7(2) . .
C5 N1 Zn1 121.9(2) . .
C27 N2 C23 115.9(3) . .
C27 N2 Zn2 119.4(2) . 4_465
C23 N2 Zn2 124.3(2) . 4_465
C16 N3 C20 114.4(3) . .
C16 N3 Zn1 131.4(2) . 1_554
C20 N3 Zn1 113.7(2) . 1_554
N1 C1 C2 123.7(3) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C3 C2 C1 121.1(3) . .
C3 C2 H2B 119.5 . .
C1 C2 H2B 119.5 . .
C2 C3 C4 115.4(3) . .
C2 C3 C6 125.6(3) . .
C4 C3 C6 119.0(3) . .
C3 C4 C5 120.6(3) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
N1 C5 C4 123.8(3) . .
N1 C5 H5A 118.1 . .
C4 C5 H5A 118.1 . .
C7 C6 C3 128.0(3) . .
C7 C6 H6A 116.0 . .
C3 C6 H6A 116.0 . .
C6 C7 C8 125.4(3) . .
C6 C7 H7A 117.3 . .
C8 C7 H7A 117.3 . .
C13 C8 C9 118.2(2) . .
C13 C8 C7 122.1(2) . .
C9 C8 C7 119.7(2) . .
C10 C9 C8 121.7(2) . .
C10 C9 H9A 119.1 . .
C8 C9 H9A 119.1 . .
C11 C10 C9 117.8(2) . .
C11 C10 C14 122.0(2) . .
C9 C10 C14 120.2(2) . .
C12 C11 C10 122.0(2) . .
C12 C11 H11A 119.0 . .
C10 C11 H11A 119.0 . .
C11 C12 C13 118.5(2) . .
C11 C12 C21 118.3(2) . .
C13 C12 C21 123.1(2) . .
C8 C13 C12 121.7(2) . .
C8 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
C15 C14 C10 126.6(3) . .
C15 C14 H14A 116.7 . .
C10 C14 H14A 116.7 . .
C14 C15 C18 126.2(3) . .
C14 C15 H15A 116.9 . .
C18 C15 H15A 116.9 . .
N3 C16 C17 124.3(3) . .
N3 C16 H16A 117.9 . .
C17 C16 H16A 117.9 . .
C18 C17 C16 121.0(3) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C19 C18 C17 114.1(3) . .
C19 C18 C15 123.4(3) . .
C17 C18 C15 122.4(3) . .
C18 C19 C20 122.3(3) . .
C18 C19 H19A 118.8 . .
C20 C19 H19A 118.8 . .
N3 C20 C19 123.9(3) . .
N3 C20 H20A 118.1 . .
C19 C20 H20A 118.1 . .
C22 C21 C12 128.1(3) . .
C22 C21 H21A 116.0 . .
C12 C21 H21A 116.0 . .
C21 C22 C25 126.4(3) . .
C21 C22 H22A 116.8 . .
C25 C22 H22A 116.8 . .
N2 C23 C24 123.7(3) . .
N2 C23 H23A 118.1 . .
C24 C23 H23A 118.1 . .
C25 C24 C23 120.3(3) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C24 C25 C26 116.5(3) . .
C24 C25 C22 120.7(3) . .
C26 C25 C22 122.7(3) . .
C25 C26 C27 119.5(3) . .
C25 C26 H26A 120.3 . .
C27 C26 H26A 120.3 . .
N2 C27 C26 124.0(3) . .
N2 C27 H27A 118.0 . .
C26 C27 H27A 118.0 . .
C33 C28 C29 116.1(3) . .
C33 C28 S1 119.5(3) . .
C29 C28 S1 124.3(3) . .
C30 C29 C28 121.8(4) . .
C30 C29 H29A 119.1 . .
C28 C29 H29A 119.1 . .
C29 C30 C31 120.9(5) . .
C29 C30 H30A 119.6 . .
C31 C30 H30A 119.6 . .
C32 C31 C30 118.4(4) . .
C32 C31 H31A 120.8 . .
C30 C31 H31A 120.8 . .
C31 C32 C33 120.9(4) . .
C31 C32 H32A 119.6 . .
C33 C32 H32A 119.6 . .
C28 C33 C32 121.8(4) . .
C28 C33 H33A 119.1 . .
C32 C33 H33A 119.1 . .
C35 C34 C39 118.0(3) . .
C35 C34 S2 122.5(3) . .
C39 C34 S2 119.4(3) . .
C34 C35 C36 120.8(4) . .
C34 C35 H35A 119.6 . .
C36 C35 H35A 119.6 . .
C37 C36 C35 119.4(5) . .
C37 C36 H36A 120.3 . .
C35 C36 H36A 120.3 . .
C38 C37 C36 120.8(4) . .
C38 C37 H37A 119.6 . .
C36 C37 H37A 119.6 . .
C37 C38 C39 120.8(4) . .
C37 C38 H38A 119.6 . .
C39 C38 H38A 119.6 . .
C38 C39 C34 120.1(4) . .
C38 C39 H39A 120.0 . .
C34 C39 H39A 120.0 . .
C41 C40 C45 117.9(3) . .
C41 C40 S3 122.9(3) . .
C45 C40 S3 119.2(3) . .
C40 C41 C42 122.0(4) . .
C40 C41 H41A 119.0 . .
C42 C41 H41A 119.0 . .
C41 C42 C43 118.7(4) . .
C41 C42 H42A 120.7 . .
C43 C42 H42A 120.7 . .
C44 C43 C42 119.9(4) . .
C44 C43 H43A 120.0 . .
C42 C43 H43A 120.0 . .
C43 C44 C45 120.4(4) . .
C43 C44 H44A 119.8 . .
C45 C44 H44A 119.8 . .
C44 C45 C40 121.0(4) . .
C44 C45 H45A 119.5 . .
C40 C45 H45A 119.5 . .
C51 C46 C47 116.6(3) . .
C51 C46 S4 124.9(3) . .
C47 C46 S4 118.5(3) . .
C48 C47 C46 121.4(4) . .
C48 C47 H47A 119.3 . .
C46 C47 H47A 119.3 . .
C49 C48 C47 121.4(4) . .
C49 C48 H48A 119.3 . .
C47 C48 H48A 119.3 . .
C48 C49 C50 118.1(4) . .
C48 C49 H49A 121.0 . .
C50 C49 H49A 121.0 . .
C51 C50 C49 120.8(4) . .
C51 C50 H50A 119.6 . .
C49 C50 H50A 119.6 . .
C50 C51 C46 121.6(4) . .
C50 C51 H51A 119.2 . .
C46 C51 H51A 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.058(2) .
Zn1 N3 2.093(2) 1_556
Zn1 S1 2.2753(9) .
Zn1 S2 2.3483(9) .
Zn2 N2 2.095(2) 4_666
Zn2 S3 2.2736(9) .
Zn2 S4 2.2846(9) .
Zn2 S2 2.4271(9) .
S1 C28 1.753(4) .
S2 C34 1.780(3) .
S3 C40 1.771(4) .
S4 C46 1.757(3) .
N1 C1 1.314(4) .
N1 C5 1.325(4) .
N2 C27 1.322(4) .
N2 C23 1.326(4) .
N2 Zn2 2.095(2) 4_465
N3 C16 1.310(4) .
N3 C20 1.323(4) .
N3 Zn1 2.093(2) 1_554
C1 C2 1.377(4) .
C1 H1A 0.9300 .
C2 C3 1.356(4) .
C2 H2B 0.9300 .
C3 C4 1.366(4) .
C3 C6 1.465(4) .
C4 C5 1.371(4) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.327(4) .
C6 H6A 0.9300 .
C7 C8 1.471(4) .
C7 H7A 0.9300 .
C8 C13 1.387(4) .
C8 C9 1.402(4) .
C9 C10 1.399(4) .
C9 H9A 0.9300 .
C10 C11 1.392(4) .
C10 C14 1.464(4) .
C11 C12 1.391(4) .
C11 H11A 0.9300 .
C12 C13 1.392(4) .
C12 C21 1.469(4) .
C13 H13A 0.9300 .
C14 C15 1.321(4) .
C14 H14A 0.9300 .
C15 C18 1.463(4) .
C15 H15A 0.9300 .
C16 C17 1.376(4) .
C16 H16A 0.9300 .
C17 C18 1.367(4) .
C17 H17A 0.9300 .
C18 C19 1.343(4) .
C19 C20 1.363(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.297(4) .
C21 H21A 0.9300 .
C22 C25 1.480(4) .
C22 H22A 0.9300 .
C23 C24 1.384(4) .
C23 H23A 0.9300 .
C24 C25 1.358(4) .
C24 H24A 0.9300 .
C25 C26 1.383(4) .
C26 C27 1.384(4) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C33 1.379(4) .
C28 C29 1.393(5) .
C29 C30 1.366(6) .
C29 H29A 0.9300 .
C30 C31 1.378(6) .
C30 H30A 0.9300 .
C31 C32 1.355(6) .
C31 H31A 0.9300 .
C32 C33 1.386(5) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 C35 1.372(5) .
C34 C39 1.386(5) .
C35 C36 1.381(5) .
C35 H35A 0.9300 .
C36 C37 1.357(7) .
C36 H36A 0.9300 .
C37 C38 1.330(7) .
C37 H37A 0.9300 .
C38 C39 1.371(5) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 C41 1.374(5) .
C40 C45 1.389(4) .
C41 C42 1.383(5) .
C41 H41A 0.9300 .
C42 C43 1.399(6) .
C42 H42A 0.9300 .
C43 C44 1.361(6) .
C43 H43A 0.9300 .
C44 C45 1.377(5) .
C44 H44A 0.9300 .
C45 H45A 0.9300 .
C46 C51 1.367(5) .
C46 C47 1.374(4) .
C47 C48 1.374(5) .
C47 H47A 0.9300 .
C48 C49 1.340(6) .
C48 H48A 0.9300 .
C49 C50 1.369(6) .
C49 H49A 0.9300 .
C50 C51 1.368(5) .
C50 H50A 0.9300 .
C51 H51A 0.9300 .
