#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:53:28 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/98/7229830.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_7229830
loop_
_publ_author_name
'Song, Wei-Chao'
'Liang, Ling'
'Cui, Xun-Zhe'
'Wang, Xiu-Guang'
'Yang, En-Cui'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Assembly of ZnII-coordination polymers constructed from benzothiadiazole
 functionalized bipyridines and V-shaped dicarboxylic acids: topology
 variety, photochemical and visible-light-driven photocatalytic properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              668
_journal_paper_doi               10.1039/C7CE01933E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C48 H30 N4 O12 S3 Zn2'
_chemical_formula_sum            'C48 H30 N4 O12 S3 Zn2'
_chemical_formula_weight         1081.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-11-02 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.098(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5045(3)
_cell_length_b                   23.0471(4)
_cell_length_c                   15.8666(4)
_cell_measurement_reflns_used    4216
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.0160
_cell_measurement_theta_min      4.0610
_cell_volume                     4507.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   25.00   51.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -       43.1514   38.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   45.00   72.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00  118.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -77.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega   80.00  108.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00   94.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega   87.00  178.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351   30.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega   96.00  169.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351   61.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   70.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  9 omega   27.00   54.00   1.0000    9.5900
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -94.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   70.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -       43.1514 -125.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega  -50.00   23.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
 12 omega -105.00   -9.00   1.0000    2.4000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000   60.0000 96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0978066000
_diffrn_orient_matrix_UB_12      -0.0149898000
_diffrn_orient_matrix_UB_13      0.0223868000
_diffrn_orient_matrix_UB_21      0.0387430000
_diffrn_orient_matrix_UB_22      -0.0634670000
_diffrn_orient_matrix_UB_23      0.0185091000
_diffrn_orient_matrix_UB_31      0.0675569000
_diffrn_orient_matrix_UB_32      0.0147052000
_diffrn_orient_matrix_UB_33      0.1023037000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.604
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0514P)²+15.8830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3534
_reflns_number_total             4017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01933e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7229827--7229830.cif.'
_cod_database_code               7229830
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5-C4
 1.22 with sigma of 0.01
3. Rigid bond restraints
 C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: S1(0.5) N2(0.5) N3(0.5) C5(0.5) H5(0.5) C6(0.5) C7(0.5) C8(0.5)
 C9(0.5) C10(0.5) H10(0.5) C11(0.5) H11(0.5) C13(0.5) H13(0.5) C12(0.5)
 H12(0.5) C4(0.5) H4(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C10(H10), C11(H11), C13(H13), C15(H15), C16(H16),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C12(H12), C4(H4)
6.b Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C10,C11)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.2500 0.56614(3) 0.5000 0.02252(18) Uani 1 2 d S T P . .
Zn2 Zn 0.2500 0.69685(3) 0.5000 0.02113(18) Uani 1 2 d S T P . .
S1 S 0.92852(17) 0.12614(9) 0.29978(15) 0.0395(5) Uani 0.5 1 d . . . A -1
S2 S 0.57236(7) 0.62920(4) 0.13729(7) 0.0314(2) Uani 1 1 d . . . . .
O1 O 1.0923(2) 0.57801(12) 0.4115(2) 0.0406(7) Uani 1 1 d . . . . .
O2 O 1.09037(19) 0.67452(11) 0.4249(2) 0.0332(6) Uani 1 1 d . . . . .
O3 O 0.5592(2) 0.68359(14) 0.0891(2) 0.0399(7) Uani 1 1 d . . . . .
O4 O 0.5500(2) 0.57557(14) 0.0870(2) 0.0422(7) Uani 1 1 d . . . . .
O5 O 0.2812(2) 0.68527(12) 0.38489(19) 0.0335(6) Uani 1 1 d . . . . .
O6 O 0.2971(3) 0.58859(12) 0.3976(2) 0.0402(7) Uani 1 1 d . . . . .
N1 N 1.2500 0.47811(18) 0.5000 0.0266(9) Uani 1 2 d S T P . .
N2 N 1.0037(6) 0.1808(3) 0.3441(5) 0.0404(16) Uani 0.5 1 d . . . A -1
N3 N 1.0060(6) 0.0731(3) 0.3543(5) 0.0375(16) Uani 0.5 1 d . . . A -1
N4 N 1.2500 -0.21573(19) 0.5000 0.0278(9) Uani 1 2 d S T P . .
C1 C 1.1575(3) 0.44764(18) 0.4727(3) 0.0397(10) Uani 1 1 d . . . . .
H1 H 1.0922 0.4678 0.4534 0.048 Uiso 1 1 calc R . . . .
C2 C 1.1546(4) 0.38820(19) 0.4718(4) 0.0467(11) Uani 1 1 d . . . . .
H2 H 1.0883 0.3691 0.4523 0.056 Uiso 1 1 calc R . . . .
C3 C 1.2500 0.3563(2) 0.5000 0.0389(14) Uani 1 2 d S T P . .
C5 C 1.1867(6) 0.2565(3) 0.4618(5) 0.0300(16) Uani 0.5 1 d D U . A -1
H5 H 1.1176 0.2725 0.4348 0.036 Uiso 0.5 1 calc R . . A -1
C6 C 1.1902(5) 0.19068(18) 0.4614(4) 0.0345(19) Uani 0.5 1 d . . . A -1
C7 C 1.0986(3) 0.15895(19) 0.4073(3) 0.0317(16) Uani 0.5 1 d G . . A -1
C8 C 1.1007(3) 0.09871(19) 0.4118(3) 0.0335(17) Uani 0.5 1 d G . . A -1
C9 C 1.1942(4) 0.07019(19) 0.4703(4) 0.0326(17) Uani 0.5 1 d G . . A -1
C10 C 1.2857(4) 0.1019(3) 0.5243(4) 0.040(2) Uani 0.5 1 d G . . A -1
H10 H 1.3483 0.0828 0.5635 0.047 Uiso 0.5 1 calc R . . A -1
C11 C 1.2837(4) 0.1622(3) 0.5199(4) 0.035(2) Uani 0.5 1 d G . . A -1
H11 H 1.3449 0.1834 0.5560 0.042 Uiso 0.5 1 calc R . . A -1
C13 C 1.2715(7) -0.0313(3) 0.4899(6) 0.034(2) Uani 0.5 1 d . U . A -1
H13 H 1.3372 -0.0183 0.4910 0.040 Uiso 0.5 1 calc R . . A -1
C14 C 1.2500 -0.0950(3) 0.5000 0.0544(14) Uani 1 2 d S TU P . .
C15 C 1.3094(4) -0.1257(2) 0.4627(3) 0.0514(11) Uani 1 1 d . U . . .
H15 H 1.3506 -0.1062 0.4368 0.062 Uiso 1 1 calc R . . . .
C16 C 1.3077(3) -0.18556(18) 0.4638(3) 0.0381(9) Uani 1 1 d . . . . .
H16 H 1.3484 -0.2058 0.4383 0.046 Uiso 1 1 calc R . . . .
C17 C 1.0472(3) 0.62665(16) 0.3965(3) 0.0283(8) Uani 1 1 d . . . . .
C18 C 0.9264(3) 0.62676(16) 0.3368(3) 0.0287(8) Uani 1 1 d . . . . .
C19 C 0.8781(3) 0.57723(18) 0.2881(3) 0.0436(11) Uani 1 1 d . . . . .
H19 H 0.9194 0.5440 0.2942 0.052 Uiso 1 1 calc R . . . .
C20 C 0.7677(3) 0.57673(18) 0.2298(3) 0.0424(10) Uani 1 1 d . . . . .
H20 H 0.7351 0.5434 0.1973 0.051 Uiso 1 1 calc R . . . .
C21 C 0.7085(3) 0.62616(17) 0.2215(3) 0.0297(8) Uani 1 1 d . . . . .
C22 C 0.7547(3) 0.67549(17) 0.2721(3) 0.0363(9) Uani 1 1 d . . . . .
H22 H 0.7123 0.7080 0.2681 0.044 Uiso 1 1 calc R . . . .
C23 C 0.8650(3) 0.67596(17) 0.3289(3) 0.0350(9) Uani 1 1 d . . . . .
H23 H 0.8973 0.7093 0.3615 0.042 Uiso 1 1 calc R . . . .
C24 C 0.4908(3) 0.63230(17) 0.2009(3) 0.0293(8) Uani 1 1 d . . . . .
C25 C 0.4628(3) 0.58030(17) 0.2301(3) 0.0343(9) Uani 1 1 d . . . . .
H25 H 0.4853 0.5449 0.2160 0.041 Uiso 1 1 calc R . . . .
C26 C 0.4001(3) 0.58308(17) 0.2811(3) 0.0338(9) Uani 1 1 d . . . . .
H26 H 0.3792 0.5489 0.3005 0.041 Uiso 1 1 calc R . . . .
C27 C 0.3686(3) 0.63570(16) 0.3033(3) 0.0279(8) Uani 1 1 d . . . . .
C28 C 0.3950(3) 0.68680(16) 0.2716(3) 0.0295(8) Uani 1 1 d . . . . .
H28 H 0.3710 0.7221 0.2846 0.035 Uiso 1 1 calc R . . . .
C29 C 0.4572(3) 0.68540(17) 0.2206(3) 0.0319(8) Uani 1 1 d . . . . .
H29 H 0.4761 0.7196 0.1998 0.038 Uiso 1 1 calc R . . . .
C30 C 0.3097(3) 0.63675(16) 0.3663(3) 0.0284(8) Uani 1 1 d . . . . .
C12 C 1.1903(7) 0.0048(3) 0.4795(5) 0.0326(17) Uani 0.5 1 d . U . A -1
H12 H 1.1264 -0.0113 0.4778 0.039 Uiso 0.5 1 calc R . . A -1
C4 C 1.2628(10) 0.2926(3) 0.4929(10) 0.039(3) Uani 0.5 1 d D U . A -1
H4 H 1.3331 0.2783 0.5132 0.047 Uiso 0.5 1 calc R . . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 Zn2 82.28(8) . 1_655
O1 Zn1 Zn2 82.28(8) 2_756 1_655
O1 Zn1 O1 164.55(16) 2_756 .
O1 Zn1 O6 89.73(13) 2_756 2_656
O1 Zn1 O6 86.36(13) 2_756 1_655
O1 Zn1 O6 86.36(13) . 2_656
O1 Zn1 O6 89.73(13) . 1_655
O6 Zn1 Zn2 75.30(8) 1_655 1_655
O6 Zn1 Zn2 75.30(8) 2_656 1_655
O6 Zn1 O6 150.60(16) 2_656 1_655
N1 Zn1 Zn2 180.0 . 1_655
N1 Zn1 O1 97.72(8) . 2_756
N1 Zn1 O1 97.72(8) . .
N1 Zn1 O6 104.70(8) . 2_656
N1 Zn1 O6 104.70(8) . 1_655
O2 Zn2 Zn1 75.52(7) 1_455 1_455
O2 Zn2 Zn1 75.52(7) 2_656 1_455
O2 Zn2 O2 151.04(15) 1_455 2_656
O5 Zn2 Zn1 82.53(8) . 1_455
O5 Zn2 Zn1 82.53(8) 2_556 1_455
O5 Zn2 O2 86.30(12) 2_556 1_455
O5 Zn2 O2 89.97(12) . 1_455
O5 Zn2 O2 86.30(12) . 2_656
O5 Zn2 O2 89.97(12) 2_556 2_656
O5 Zn2 O5 165.07(15) . 2_556
N4 Zn2 Zn1 180.0 1_465 1_455
N4 Zn2 O2 104.48(8) 1_465 2_656
N4 Zn2 O2 104.48(7) 1_465 1_455
N4 Zn2 O5 97.47(8) 1_465 .
N4 Zn2 O5 97.47(8) 1_465 2_556
N2 S1 N3 101.9(4) . .
O3 S2 C21 107.38(18) . .
O3 S2 C24 107.21(18) . .
O4 S2 O3 120.15(19) . .
O4 S2 C21 107.60(18) . .
O4 S2 C24 108.19(18) . .
C24 S2 C21 105.41(18) . .
C17 O1 Zn1 122.9(3) . .
C17 O2 Zn2 131.1(2) . 1_655
C30 O5 Zn2 121.2(2) . .
C30 O6 Zn1 132.5(3) . 1_455
C1 N1 Zn1 121.6(2) 2_756 .
C1 N1 Zn1 121.6(2) . .
C1 N1 C1 116.9(5) . 2_756
C7 N2 S1 105.8(5) . .
C8 N3 S1 104.9(5) . .
C16 N4 Zn2 121.3(3) 2_756 1_645
C16 N4 Zn2 121.3(3) . 1_645
C16 N4 C16 117.3(5) . 2_756
N1 C1 H1 118.5 . .
N1 C1 C2 123.0(4) . .
C2 C1 H1 118.5 . .
C1 C2 H2 119.8 . .
C1 C2 C3 120.4(4) . .
C3 C2 H2 119.8 . .
C2 C3 C2 116.1(5) . 2_756
C2 C3 C4 115.2(5) 2_756 .
C2 C3 C4 128.2(5) . .
C6 C5 H5 115.0 . .
C4 C5 H5 115.0 . .
C4 C5 C6 130.0(8) . .
C7 C6 C5 120.5(4) . .
C7 C6 C11 120.0 . .
C11 C6 C5 119.4(4) . .
N2 C7 C6 126.3(5) . .
N2 C7 C8 113.6(5) . .
C8 C7 C6 120.0 . .
N3 C8 C7 113.8(4) . .
N3 C8 C9 126.2(4) . .
C9 C8 C7 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 C12 118.4(5) . .
C10 C9 C12 121.3(5) . .
C9 C10 H10 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C6 C11 H11 120.0 . .
C10 C11 C6 120.0 . .
C10 C11 H11 120.0 . .
C14 C13 H13 122.1 . .
C12 C13 H13 122.1 . .
C12 C13 C14 115.7(6) . .
C15 C14 C13 135.6(4) 2_756 .
C15 C14 C13 106.4(4) . .
C15 C14 C15 118.0(6) . 2_756
C14 C15 H15 120.2 . .
C14 C15 C16 119.5(5) . .
C16 C15 H15 120.2 . .
N4 C16 C15 122.8(5) . .
N4 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
O1 C17 C18 115.9(3) . .
O2 C17 O1 127.3(3) . .
O2 C17 C18 116.8(3) . .
C19 C18 C17 119.3(3) . .
C23 C18 C17 120.7(3) . .
C23 C18 C19 120.0(4) . .
C18 C19 H19 119.7 . .
C18 C19 C20 120.6(4) . .
C20 C19 H19 119.7 . .
C19 C20 H20 120.6 . .
C21 C20 C19 118.7(4) . .
C21 C20 H20 120.6 . .
C20 C21 S2 119.3(3) . .
C20 C21 C22 121.4(4) . .
C22 C21 S2 119.1(3) . .
C21 C22 H22 120.3 . .
C21 C22 C23 119.5(4) . .
C23 C22 H22 120.3 . .
C18 C23 C22 119.8(4) . .
C18 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C25 C24 S2 118.1(3) . .
C29 C24 S2 120.1(3) . .
C29 C24 C25 121.8(4) . .
C24 C25 H25 121.1 . .
C26 C25 C24 117.8(4) . .
C26 C25 H25 121.1 . .
C25 C26 H26 119.5 . .
C27 C26 C25 120.9(4) . .
C27 C26 H26 119.5 . .
C26 C27 C28 120.3(4) . .
C26 C27 C30 119.0(3) . .
C28 C27 C30 120.7(3) . .
C27 C28 H28 120.0 . .
C27 C28 C29 120.1(4) . .
C29 C28 H28 120.0 . .
C24 C29 C28 119.0(4) . .
C24 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
O5 C30 C27 117.7(3) . .
O6 C30 O5 126.2(4) . .
O6 C30 C27 116.1(3) . .
C9 C12 H12 117.5 . .
C13 C12 C9 125.0(7) . .
C13 C12 H12 117.5 . .
C3 C4 H4 117.2 . .
C5 C4 C3 125.7(9) . .
C5 C4 H4 117.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn2 3.0124(8) 1_655
Zn1 O1 2.035(3) .
Zn1 O1 2.035(3) 2_756
Zn1 O6 2.039(3) 1_655
Zn1 O6 2.039(3) 2_656
Zn1 N1 2.029(4) .
Zn2 Zn1 3.0124(8) 1_455
Zn2 O2 2.058(2) 1_455
Zn2 O2 2.058(2) 2_656
Zn2 O5 2.052(3) .
Zn2 O5 2.052(3) 2_556
Zn2 N4 2.015(4) 1_465
S1 N2 1.591(8) .
S1 N3 1.611(7) .
S2 O3 1.441(3) .
S2 O4 1.435(3) .
S2 C21 1.779(4) .
S2 C24 1.773(4) .
O1 C17 1.251(5) .
O2 Zn2 2.058(2) 1_655
O2 C17 1.243(5) .
O5 C30 1.256(5) .
O6 Zn1 2.039(3) 1_455
O6 C30 1.255(5) .
N1 C1 1.342(5) .
N1 C1 1.342(5) 2_756
N2 C7 1.361(8) .
N3 C8 1.365(8) .
N4 Zn2 2.015(4) 1_645
N4 C16 1.336(5) .
N4 C16 1.336(5) 2_756
C1 H1 0.9300 .
C1 C2 1.370(6) .
C2 H2 0.9300 .
C2 C3 1.389(6) .
C3 C2 1.389(6) 2_756
C3 C4 1.488(9) .
C5 H5 0.9300 .
C5 C6 1.517(8) .
C5 C4 1.257(9) .
C6 C7 1.3900 .
C6 C11 1.3900 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C9 C12 1.517(9) .
C10 H10 0.9300 .
C10 C11 1.3900 .
C11 H11 0.9300 .
C13 H13 0.9300 .
C13 C14 1.519(10) .
C13 C12 1.332(11) .
C14 C15 1.372(7) .
C14 C15 1.372(7) 2_756
C15 H15 0.9300 .
C15 C16 1.381(6) .
C16 H16 0.9300 .
C17 C18 1.516(5) .
C18 C19 1.383(6) .
C18 C23 1.379(5) .
C19 H19 0.9300 .
C19 C20 1.397(6) .
C20 H20 0.9300 .
C20 C21 1.367(6) .
C21 C22 1.384(6) .
C22 H22 0.9300 .
C22 C23 1.392(6) .
C23 H23 0.9300 .
C24 C25 1.392(6) .
C24 C29 1.384(6) .
C25 H25 0.9300 .
C25 C26 1.390(6) .
C26 H26 0.9300 .
C26 C27 1.378(5) .
C27 C28 1.384(5) .
C27 C30 1.511(5) .
C28 H28 0.9300 .
C28 C29 1.384(6) .
C29 H29 0.9300 .
C12 H12 0.9300 .
C4 H4 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zn1 O1 C17 O2 6.4(6) . .
Zn1 O1 C17 C18 -173.6(3) . .
Zn1 O6 C30 O5 -10.1(6) 1_455 .
Zn1 O6 C30 C27 167.4(3) 1_455 .
Zn1 N1 C1 C2 -180.0(4) . .
Zn2 O2 C17 O1 4.1(6) 1_655 .
Zn2 O2 C17 C18 -175.9(2) 1_655 .
Zn2 O5 C30 O6 18.9(5) . .
Zn2 O5 C30 C27 -158.6(2) . .
Zn2 N4 C16 C15 180.0(3) 1_645 .
S1 N2 C7 C6 178.0(3) . .
S1 N2 C7 C8 1.2(6) . .
S1 N3 C8 C7 2.0(6) . .
S1 N3 C8 C9 -177.1(3) . .
S2 C21 C22 C23 -171.4(3) . .
S2 C24 C25 C26 179.1(3) . .
S2 C24 C29 C28 -179.0(3) . .
O1 C17 C18 C19 -12.9(6) . .
O1 C17 C18 C23 168.6(4) . .
O2 C17 C18 C19 167.1(4) . .
O2 C17 C18 C23 -11.4(6) . .
O3 S2 C21 C20 -133.3(4) . .
O3 S2 C21 C22 41.7(4) . .
O3 S2 C24 C25 160.6(3) . .
O3 S2 C24 C29 -19.6(4) . .
O4 S2 C21 C20 -2.7(4) . .
O4 S2 C21 C22 172.3(3) . .
O4 S2 C24 C25 29.7(4) . .
O4 S2 C24 C29 -150.6(3) . .
N1 C1 C2 C3 0.0(8) . .
N2 S1 N3 C8 -1.2(6) . .
N2 C7 C8 N3 -2.2(6) . .
N2 C7 C8 C9 177.0(5) . .
N3 S1 N2 C7 0.1(6) . .
N3 C8 C9 C10 179.1(6) . .
N3 C8 C9 C12 -6.1(7) . .
C1 N1 C1 C2 0.0(4) 2_756 .
C1 C2 C3 C2 0.0(4) . 2_756
C1 C2 C3 C4 -171.5(7) . .
C2 C3 C4 C5 -173.9(10) 2_756 .
C2 C3 C4 C5 -2.3(16) . .
C5 C6 C7 N2 7.3(7) . .
C5 C6 C7 C8 -176.0(6) . .
C5 C6 C11 C10 176.1(6) . .
C6 C5 C4 C3 -172.1(8) . .
C6 C7 C8 N3 -179.2(5) . .
C6 C7 C8 C9 0.0 . .
C7 C6 C11 C10 0.0 . .
C7 C8 C9 C10 0.0 . .
C7 C8 C9 C12 174.8(6) . .
C8 C9 C10 C11 0.0 . .
C8 C9 C12 C13 144.0(7) . .
C9 C10 C11 C6 0.0 . .
C10 C9 C12 C13 -41.3(10) . .
C11 C6 C7 N2 -176.6(6) . .
C11 C6 C7 C8 0.0 . .
C13 C14 C15 C16 178.6(5) . .
C14 C13 C12 C9 178.6(6) . .
C14 C15 C16 N4 0.0(6) . .
C15 C14 C15 C16 0.0(3) 2_756 .
C16 N4 C16 C15 0.0(3) 2_756 .
C17 C18 C19 C20 -177.6(4) . .
C17 C18 C23 C22 178.5(4) . .
C18 C19 C20 C21 0.3(8) . .
C19 C18 C23 C22 0.1(7) . .
C19 C20 C21 S2 172.3(4) . .
C19 C20 C21 C22 -2.5(7) . .
C20 C21 C22 C23 3.5(7) . .
C21 S2 C24 C25 -85.2(3) . .
C21 S2 C24 C29 94.5(3) . .
C21 C22 C23 C18 -2.2(7) . .
C23 C18 C19 C20 0.9(7) . .
C24 S2 C21 C20 112.6(4) . .
C24 S2 C21 C22 -72.4(4) . .
C24 C25 C26 C27 -1.2(6) . .
C25 C24 C29 C28 0.7(6) . .
C25 C26 C27 C28 2.8(6) . .
C25 C26 C27 C30 -174.3(4) . .
C26 C27 C28 C29 -2.7(6) . .
C26 C27 C30 O5 -179.5(3) . .
C26 C27 C30 O6 2.8(5) . .
C27 C28 C29 C24 0.9(6) . .
C28 C27 C30 O5 3.4(5) . .
C28 C27 C30 O6 -174.3(3) . .
C29 C24 C25 C26 -0.6(6) . .
C30 C27 C28 C29 174.4(3) . .
C12 C9 C10 C11 -174.6(6) . .
C12 C13 C14 C15 149.2(7) . .
C12 C13 C14 C15 -32.5(10) . 2_756
C4 C5 C6 C7 -167.1(10) . .
C4 C5 C6 C11 16.9(13) . .
