#------------------------------------------------------------------------------
#$Date: 2015-09-08 14:14:07 +0300 (Tue, 08 Sep 2015) $
#$Revision: 155210 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/49/7054965.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_7054965
loop_
_publ_author_name
'Yin, Wen-Yu'
'Huang, Zuo-Long'
'Tang, Xiao-Yan'
'Wang, Jun'
'Cheng, Hong-Jian'
'Ma, Yun-Sheng'
'Yuan, Rong-Xin'
'Liu, Dong'
_publ_section_title
;
 Structural diversification and photocatalytic properties of zinc(ii)
 polymers modified by auxiliary N-containing ligands
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7130
_journal_paper_doi               10.1039/C5NJ01005E
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C50 H34 N8 O8 S2 Zn2, C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C53 H45 N9 O11 S2 Zn2'
_chemical_formula_weight         1178.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                96.459(2)
_cell_angle_beta                 90.358(2)
_cell_angle_gamma                98.278(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3556(8)
_cell_length_b                   10.9941(8)
_cell_length_c                   22.5493(17)
_cell_measurement_reflns_used    58896
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.506
_cell_measurement_theta_min      3.0384
_cell_volume                     2523.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method
'1265 images,φ=0, 90, 180 degree, and Δω=0.3 degree, χ= 54.74 degree'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_laue_measured_fraction_full 0.988
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34888
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.818
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0525
_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
'w=1/[σ²(Fo²)+(0.1226P)²+2.3793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7773
_reflns_number_total             8852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj01005e2.cif
_cod_data_source_block           1047260
_cod_depositor_comments
'Adding full bibliography for 7054962--7054965.cif.'
_cod_database_code               7054965
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.747
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn -0.00314(3) -0.65350(3) 0.35541(2) 0.02340(15) Uani 1 1 d . .
Zn2 Zn -0.39611(3) -0.22906(3) 0.05617(2) 0.02394(15) Uani 1 1 d . .
N1 N -0.3788(3) -0.1014(3) 0.12816(12) 0.0288(6) Uani 1 1 d . .
N2 N -0.3852(3) -0.0202(3) 0.22298(13) 0.0329(7) Uani 1 1 d . .
H2A H -0.3948 -0.0156 0.2610 0.040 Uiso 1 1 calc R U
N3 N -0.0136(3) -0.7773(2) 0.28258(12) 0.0272(6) Uani 1 1 d . .
N4 N -0.0011(3) -0.8579(3) 0.18799(13) 0.0318(6) Uani 1 1 d . .
H4B H 0.0117 -0.8624 0.1502 0.038 Uiso 1 1 calc R U
N5 N -0.0058(3) -0.6850(3) 0.44201(13) 0.0331(7) Uani 1 1 d . .
N6 N -0.0507(3) -0.7388(3) 0.53164(13) 0.0374(7) Uani 1 1 d . .
N7 N -0.3646(3) -1.1812(3) 0.87510(13) 0.0313(6) Uani 1 1 d . .
N8 N -0.3939(3) -1.2222(3) 0.96773(12) 0.0289(6) Uani 1 1 d . .
O1 O -0.1367(2) -0.5424(2) 0.34337(11) 0.0292(5) Uani 1 1 d . .
O2 O -0.2641(2) -0.7094(2) 0.36572(12) 0.0360(6) Uani 1 1 d . .
O3 O -0.7423(3) -0.6988(2) 0.38427(14) 0.0455(7) Uani 1 1 d . .
O4 O -0.8304(2) -0.5514(2) 0.34734(11) 0.0310(5) Uani 1 1 d . .
O5 O -0.2514(2) -0.3272(2) 0.06684(12) 0.0336(6) Uani 1 1 d . .
O6 O -0.1223(2) -0.1662(2) 0.03827(12) 0.0346(6) Uani 1 1 d . .
O7 O 0.3637(2) -0.1688(2) 0.04530(11) 0.0297(5) Uani 1 1 d . .
O8 O 0.4374(2) -0.3392(2) 0.06617(11) 0.0293(5) Uani 1 1 d . .
O9 O 0.2991(8) 0.0609(6) 0.5636(3) 0.139(2) Uani 1 1 d . .
O10 O -0.4084(3) 0.0544(3) 0.34523(14) 0.0531(8) Uani 1 1 d . .
H10B H -0.3946 0.1300 0.3597 0.064 Uiso 1 1 d R U
H10C H -0.3988 0.0110 0.3734 0.064 Uiso 1 1 d DR U
O11 O 0.0380(4) -0.9320(3) 0.06952(13) 0.0592(9) Uani 1 1 d . .
H11A H 0.0687 -1.0000 0.0679 0.071 Uiso 1 1 d R U
H11B H 0.0789 -0.8888 0.0447 0.071 Uiso 1 1 d R U
S1 S -0.44968(12) -0.27338(9) 0.20326(4) 0.0439(3) Uani 1 1 d . .
S2 S 0.06177(12) -0.60553(8) 0.20731(4) 0.0431(3) Uani 1 1 d . .
C1 C -0.4024(3) -0.1237(3) 0.18454(15) 0.0292(7) Uani 1 1 d . .
C2 C -0.3491(3) 0.0782(3) 0.19022(16) 0.0296(7) Uani 1 1 d . .
C3 C -0.3227(4) 0.2049(3) 0.20750(18) 0.0364(8) Uani 1 1 d . .
H3A H -0.3240 0.2378 0.2473 0.044 Uiso 1 1 calc R U
C4 C -0.2948(4) 0.2785(3) 0.1627(2) 0.0413(9) Uani 1 1 d . .
H4A H -0.2767 0.3638 0.1723 0.050 Uiso 1 1 calc R U
C5 C -0.2928(4) 0.2282(4) 0.10233(18) 0.0392(9) Uani 1 1 d . .
H5A H -0.2745 0.2810 0.0730 0.047 Uiso 1 1 calc R U
C6 C -0.3175(3) 0.1019(3) 0.08598(16) 0.0336(8) Uani 1 1 d . .
H6A H -0.3146 0.0684 0.0463 0.040 Uiso 1 1 calc R U
C7 C -0.3467(3) 0.0268(3) 0.13129(16) 0.0278(7) Uani 1 1 d . .
C8 C -0.4469(3) -0.2456(3) 0.28420(15) 0.0306(7) Uani 1 1 d . .
H8A H -0.3652 -0.1961 0.2985 0.037 Uiso 1 1 calc R U
H8B H -0.5180 -0.2014 0.2976 0.037 Uiso 1 1 calc R U
C9 C -0.4616(3) -0.3701(3) 0.30778(15) 0.0286(7) Uani 1 1 d . .
C10 C -0.3528(3) -0.4270(3) 0.31729(15) 0.0272(7) Uani 1 1 d . .
H10A H -0.2702 -0.3882 0.3089 0.033 Uiso 1 1 calc R U
C11 C -0.3665(3) -0.5417(3) 0.33934(14) 0.0231(6) Uani 1 1 d . .
C12 C -0.4898(3) -0.5979(3) 0.35277(14) 0.0254(7) Uani 1 1 d . .
H12A H -0.4992 -0.6734 0.3684 0.031 Uiso 1 1 calc R U
C13 C -0.5999(3) -0.5428(3) 0.34313(15) 0.0250(7) Uani 1 1 d . .
C14 C -0.5851(3) -0.4290(3) 0.32040(15) 0.0287(7) Uani 1 1 d . .
H14A H -0.6583 -0.3920 0.3136 0.034 Uiso 1 1 calc R U
C15 C -0.2486(3) -0.6038(3) 0.35014(14) 0.0230(6) Uani 1 1 d . .
C16 C -0.7341(3) -0.6037(3) 0.35935(15) 0.0263(7) Uani 1 1 d . .
C17 C 0.0131(3) -0.7543(3) 0.22675(15) 0.0284(7) Uani 1 1 d . .
C18 C -0.0407(3) -0.9566(3) 0.22052(15) 0.0294(7) Uani 1 1 d . .
C19 C -0.0668(4) -1.0832(3) 0.20220(18) 0.0370(8) Uani 1 1 d . .
H19A H -0.0614 -1.1159 0.1626 0.044 Uiso 1 1 calc R U
C20 C -0.1014(4) -1.1572(3) 0.2474(2) 0.0427(9) Uani 1 1 d . .
H20A H -0.1193 -1.2426 0.2379 0.051 Uiso 1 1 calc R U
C21 C -0.1099(4) -1.1074(3) 0.30615(19) 0.0410(9) Uani 1 1 d . .
H21A H -0.1334 -1.1604 0.3349 0.049 Uiso 1 1 calc R U
C22 C -0.0846(4) -0.9804(3) 0.32362(17) 0.0338(8) Uani 1 1 d . .
H22A H -0.0921 -0.9475 0.3631 0.041 Uiso 1 1 calc R U
C23 C -0.0475(3) -0.9054(3) 0.27925(15) 0.0253(7) Uani 1 1 d . .
C24 C 0.0460(3) -0.6320(3) 0.12618(16) 0.0307(7) Uani 1 1 d . .
H24A H 0.1116 -0.6805 0.1102 0.037 Uiso 1 1 calc R U
H24B H -0.0394 -0.6772 0.1144 0.037 Uiso 1 1 calc R U
C25 C 0.0637(3) -0.5079(3) 0.10206(15) 0.0267(7) Uani 1 1 d . .
C26 C -0.0425(3) -0.4499(3) 0.08983(16) 0.0288(7) Uani 1 1 d . .
H26A H -0.1266 -0.4878 0.0965 0.035 Uiso 1 1 calc R U
C27 C -0.0240(3) -0.3348(3) 0.06747(14) 0.0243(7) Uani 1 1 d . .
C28 C 0.1018(3) -0.2798(3) 0.05716(14) 0.0251(7) Uani 1 1 d . .
H28A H 0.1146 -0.2040 0.0418 0.030 Uiso 1 1 calc R U
C29 C 0.2080(3) -0.3363(3) 0.06947(14) 0.0239(6) Uani 1 1 d . .
C30 C 0.1888(3) -0.4500(3) 0.09221(15) 0.0277(7) Uani 1 1 d . .
H30A H 0.2604 -0.4877 0.1009 0.033 Uiso 1 1 calc R U
C31 C -0.1409(3) -0.2702(3) 0.05635(14) 0.0253(7) Uani 1 1 d . .
C32 C 0.3449(3) -0.2751(3) 0.05936(13) 0.0222(6) Uani 1 1 d . .
C33 C -0.0848(4) -0.7574(4) 0.47335(16) 0.0382(8) Uani 1 1 d . .
H33A H -0.1550 -0.8139 0.4571 0.046 Uiso 1 1 calc R U
C34 C 0.0816(4) -0.6166(4) 0.48324(17) 0.0418(9) Uani 1 1 d . .
H34A H 0.1490 -0.5564 0.4743 0.050 Uiso 1 1 calc R U
C35 C 0.0563(4) -0.6487(4) 0.53856(17) 0.0438(9) Uani 1 1 d . .
H35A H 0.1019 -0.6165 0.5738 0.053 Uiso 1 1 calc R U
C36 C -0.1123(4) -0.7999(4) 0.57959(16) 0.0385(9) Uani 1 1 d . .
C37 C -0.1533(5) -0.9271(4) 0.57172(17) 0.0497(11) Uani 1 1 d . .
H37A H -0.1436 -0.9726 0.5351 0.060 Uiso 1 1 calc R U
C38 C -0.2087(5) -0.9856(4) 0.61877(17) 0.0462(10) Uani 1 1 d . .
H38A H -0.2375 -1.0703 0.6132 0.055 Uiso 1 1 calc R U
C39 C -0.2223(4) -0.9179(4) 0.67534(16) 0.0353(8) Uani 1 1 d . .
C40 C -0.1789(4) -0.7912(3) 0.68099(16) 0.0394(9) Uani 1 1 d . .
H40A H -0.1872 -0.7446 0.7174 0.047 Uiso 1 1 calc R U
C41 C -0.1235(4) -0.7322(4) 0.63390(17) 0.0422(9) Uani 1 1 d . .
H41A H -0.0942 -0.6476 0.6391 0.051 Uiso 1 1 calc R U
C42 C -0.2678(3) -0.9829(3) 0.72692(16) 0.0325(7) Uani 1 1 d . .
C43 C -0.3153(5) -1.1074(4) 0.72032(17) 0.0467(10) Uani 1 1 d . .
H43A H -0.3262 -1.1490 0.6820 0.056 Uiso 1 1 calc R U
C44 C -0.3475(5) -1.1730(4) 0.76799(18) 0.0466(10) Uani 1 1 d . .
H44A H -0.3775 -1.2574 0.7616 0.056 Uiso 1 1 calc R U
C45 C -0.3348(3) -1.1126(3) 0.82531(15) 0.0298(7) Uani 1 1 d . .
C46 C -0.2914(4) -0.9880(4) 0.83375(17) 0.0413(9) Uani 1 1 d . .
H46A H -0.2835 -0.9466 0.8722 0.050 Uiso 1 1 calc R U
C47 C -0.2593(4) -0.9236(4) 0.78540(17) 0.0440(9) Uani 1 1 d . .
H47A H -0.2313 -0.8389 0.7919 0.053 Uiso 1 1 calc R U
C48 C -0.3653(3) -1.1335(3) 0.93274(15) 0.0311(7) Uani 1 1 d . .
H48A H -0.3480 -1.0495 0.9462 0.037 Uiso 1 1 calc R U
C49 C -0.4141(4) -1.3312(4) 0.93054(17) 0.0401(9) Uani 1 1 d . .
H49A H -0.4365 -1.4093 0.9428 0.048 Uiso 1 1 calc R U
N9 N 0.4496(7) 0.2156(6) 0.5310(2) 0.0875(16) Uani 1 1 d . .
C50 C -0.3964(4) -1.3077(3) 0.87350(17) 0.0425(9) Uani 1 1 d . .
H50A H -0.4041 -1.3654 0.8397 0.051 Uiso 1 1 calc R U
C51 C 0.3256(10) 0.1566(11) 0.5396(4) 0.128(3) Uani 1 1 d . .
H51A H 0.2561 0.1918 0.5262 0.154 Uiso 1 1 calc R U
C52 C 0.4673(19) 0.3181(11) 0.5086(5) 0.249(10) Uani 1 1 d . .
H52A H 0.3846 0.3387 0.4968 0.374 Uiso 1 1 calc R U
H52D H 0.5093 0.3822 0.5377 0.374 Uiso 1 1 calc R U
H52B H 0.5214 0.3106 0.4743 0.374 Uiso 1 1 calc R U
C53 C 0.5300(18) 0.1475(12) 0.5538(5) 0.227(8) Uani 1 1 d . .
H53A H 0.6100 0.1537 0.5323 0.340 Uiso 1 1 calc R U
H53B H 0.4897 0.0627 0.5503 0.340 Uiso 1 1 calc R U
H53C H 0.5482 0.1772 0.5951 0.340 Uiso 1 1 calc R U
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'
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
O4 Zn1 N3 102.39(11) 1_655 .
O4 Zn1 O1 105.73(9) 1_655 .
N3 Zn1 O1 106.60(11) . .
O4 Zn1 N5 104.03(11) 1_655 .
N3 Zn1 N5 128.26(12) . .
O1 Zn1 N5 107.80(11) . .
O8 Zn2 O5 107.10(9) 1_455 .
O8 Zn2 N8 102.35(11) 1_455 1_564
O5 Zn2 N8 101.00(11) . 1_564
O8 Zn2 N1 105.37(11) 1_455 .
O5 Zn2 N1 104.22(11) . .
N8 Zn2 N1 134.60(11) 1_564 .
C1 N1 C7 104.8(3) . .
C1 N1 Zn2 125.8(2) . .
C7 N1 Zn2 129.3(2) . .
C1 N2 C2 107.4(3) . .
C1 N2 H2A 126.3 . .
C2 N2 H2A 126.3 . .
C17 N3 C23 105.2(3) . .
C17 N3 Zn1 127.0(2) . .
C23 N3 Zn1 127.8(2) . .
C17 N4 C18 107.1(3) . .
C17 N4 H4B 126.5 . .
C18 N4 H4B 126.5 . .
C33 N5 C34 104.8(3) . .
C33 N5 Zn1 133.7(3) . .
C34 N5 Zn1 121.2(2) . .
C33 N6 C35 107.5(3) . .
C33 N6 C36 127.9(3) . .
C35 N6 C36 124.6(3) . .
C48 N7 C50 107.0(3) . .
C48 N7 C45 126.0(3) . .
C50 N7 C45 127.0(3) . .
C48 N8 C49 106.0(3) . .
C48 N8 Zn2 135.0(3) . 1_546
C49 N8 Zn2 118.7(2) . 1_546
C15 O1 Zn1 107.37(19) . .
C16 O4 Zn1 114.2(2) . 1_455
C31 O5 Zn2 112.9(2) . .
C32 O8 Zn2 106.61(19) . 1_655
H10B O10 H10C 107.7 . .
H11A O11 H11B 107.7 . .
C1 S1 C8 101.09(16) . .
C17 S2 C24 101.45(16) . .
N1 C1 N2 112.5(3) . .
N1 C1 S1 121.9(3) . .
N2 C1 S1 125.6(3) . .
C7 C2 N2 105.8(3) . .
C7 C2 C3 122.9(3) . .
N2 C2 C3 131.3(3) . .
C4 C3 C2 116.4(4) . .
C4 C3 H3A 121.8 . .
C2 C3 H3A 121.8 . .
C3 C4 C5 121.7(3) . .
C3 C4 H4A 119.2 . .
C5 C4 H4A 119.2 . .
C6 C5 C4 121.2(3) . .
C6 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
C5 C6 C7 117.3(3) . .
C5 C6 H6A 121.4 . .
C7 C6 H6A 121.4 . .
C2 C7 C6 120.6(3) . .
C2 C7 N1 109.4(3) . .
C6 C7 N1 130.0(3) . .
C9 C8 S1 107.5(2) . .
C9 C8 H8A 110.2 . .
S1 C8 H8A 110.2 . .
C9 C8 H8B 110.2 . .
S1 C8 H8B 110.2 . .
H8A C8 H8B 108.5 . .
C10 C9 C14 119.3(3) . .
C10 C9 C8 120.7(3) . .
C14 C9 C8 120.0(3) . .
C9 C10 C11 120.6(3) . .
C9 C10 H10A 119.7 . .
C11 C10 H10A 119.7 . .
C12 C11 C10 119.3(3) . .
C12 C11 C15 119.7(3) . .
C10 C11 C15 121.0(3) . .
C11 C12 C13 120.8(3) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C12 C13 C14 119.3(3) . .
C12 C13 C16 120.4(3) . .
C14 C13 C16 120.3(3) . .
C13 C14 C9 120.6(3) . .
C13 C14 H14A 119.7 . .
C9 C14 H14A 119.7 . .
O2 C15 O1 123.1(3) . .
O2 C15 C11 119.7(3) . .
O1 C15 C11 117.2(3) . .
O3 C16 O4 124.2(3) . .
O3 C16 C13 118.6(3) . .
O4 C16 C13 117.2(3) . .
N3 C17 N4 112.5(3) . .
N3 C17 S2 123.0(3) . .
N4 C17 S2 124.5(3) . .
C23 C18 N4 106.0(3) . .
C23 C18 C19 123.6(3) . .
N4 C18 C19 130.4(3) . .
C20 C19 C18 115.3(4) . .
C20 C19 H19A 122.4 . .
C18 C19 H19A 122.4 . .
C21 C20 C19 121.8(3) . .
C21 C20 H20A 119.1 . .
C19 C20 H20A 119.1 . .
C20 C21 C22 122.2(3) . .
C20 C21 H21A 118.9 . .
C22 C21 H21A 118.9 . .
C23 C22 C21 116.7(3) . .
C23 C22 H22A 121.6 . .
C21 C22 H22A 121.6 . .
C18 C23 C22 120.4(3) . .
C18 C23 N3 109.2(3) . .
C22 C23 N3 130.4(3) . .
C25 C24 S2 108.5(2) . .
C25 C24 H24A 110.0 . .
S2 C24 H24A 110.0 . .
C25 C24 H24B 110.0 . .
S2 C24 H24B 110.0 . .
H24A C24 H24B 108.4 . .
C30 C25 C26 119.2(3) . .
C30 C25 C24 119.4(3) . .
C26 C25 C24 121.4(3) . .
C25 C26 C27 120.5(3) . .
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 . .
C28 C27 C26 119.2(3) . .
C28 C27 C31 120.8(3) . .
C26 C27 C31 120.0(3) . .
C29 C28 C27 120.7(3) . .
C29 C28 H28A 119.6 . .
C27 C28 H28A 119.6 . .
C28 C29 C30 119.7(3) . .
C28 C29 C32 120.7(3) . .
C30 C29 C32 119.7(3) . .
C25 C30 C29 120.7(3) . .
C25 C30 H30A 119.6 . .
C29 C30 H30A 119.6 . .
O6 C31 O5 124.5(3) . .
O6 C31 C27 119.2(3) . .
O5 C31 C27 116.4(3) . .
O7 C32 O8 123.3(3) . .
O7 C32 C29 120.1(3) . .
O8 C32 C29 116.6(3) . .
N5 C33 N6 111.4(3) . .
N5 C33 H33A 124.3 . .
N6 C33 H33A 124.3 . .
C35 C34 N5 110.8(3) . .
C35 C34 H34A 124.6 . .
N5 C34 H34A 124.6 . .
C34 C35 N6 105.4(3) . .
C34 C35 H35A 127.3 . .
N6 C35 H35A 127.3 . .
C41 C36 C37 120.7(3) . .
C41 C36 N6 119.1(3) . .
C37 C36 N6 120.1(3) . .
C38 C37 C36 119.7(4) . .
C38 C37 H37A 120.2 . .
C36 C37 H37A 120.2 . .
C37 C38 C39 120.9(4) . .
C37 C38 H38A 119.5 . .
C39 C38 H38A 119.5 . .
C40 C39 C38 117.1(3) . .
C40 C39 C42 122.1(3) . .
C38 C39 C42 120.5(3) . .
C41 C40 C39 122.1(3) . .
C41 C40 H40A 118.9 . .
C39 C40 H40A 118.9 . .
C36 C41 C40 119.4(4) . .
C36 C41 H41A 120.3 . .
C40 C41 H41A 120.3 . .
C43 C42 C47 116.2(3) . .
C43 C42 C39 121.5(3) . .
C47 C42 C39 122.2(3) . .
C44 C43 C42 122.9(4) . .
C44 C43 H43A 118.5 . .
C42 C43 H43A 118.5 . .
C43 C44 C45 119.6(4) . .
C43 C44 H44A 120.2 . .
C45 C44 H44A 120.2 . .
C46 C45 C44 119.4(3) . .
C46 C45 N7 120.9(3) . .
C44 C45 N7 119.7(3) . .
C45 C46 C47 120.3(4) . .
C45 C46 H46A 119.9 . .
C47 C46 H46A 119.9 . .
C46 C47 C42 121.6(4) . .
C46 C47 H47A 119.2 . .
C42 C47 H47A 119.2 . .
N8 C48 N7 110.8(3) . .
N8 C48 H48A 124.6 . .
N7 C48 H48A 124.6 . .
C50 C49 N8 109.6(3) . .
C50 C49 H49A 125.2 . .
N8 C49 H49A 125.2 . .
C52 N9 C53 133.5(13) . .
C52 N9 C51 121.0(11) . .
C53 N9 C51 105.4(10) . .
C49 C50 N7 106.5(3) . .
C49 C50 H50A 126.8 . .
N7 C50 H50A 126.8 . .
O9 C51 N9 125.5(8) . .
O9 C51 H51A 117.2 . .
N9 C51 H51A 117.2 . .
N9 C52 H52A 109.5 . .
N9 C52 H52D 109.5 . .
H52A C52 H52D 109.5 . .
N9 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
H52D C52 H52B 109.5 . .
N9 C53 H53A 109.5 . .
N9 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N9 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.991(2) 1_655
Zn1 N3 2.004(3) .
Zn1 O1 2.009(2) .
Zn1 N5 2.021(3) .
Zn2 O8 1.989(2) 1_455
Zn2 O5 1.996(2) .
Zn2 N8 2.004(3) 1_564
Zn2 N1 2.012(3) .
N1 C1 1.339(4) .
N1 C7 1.395(4) .
N2 C1 1.341(5) .
N2 C2 1.386(4) .
N2 H2A 0.8600 .
N3 C17 1.334(4) .
N3 C23 1.395(4) .
N4 C17 1.345(5) .
N4 C18 1.392(4) .
N4 H4B 0.8600 .
N5 C33 1.322(5) .
N5 C34 1.373(5) .
N6 C33 1.344(5) .
N6 C35 1.372(5) .
N6 C36 1.441(5) .
N7 C48 1.346(5) .
N7 C50 1.378(5) .
N7 C45 1.433(4) .
N8 C48 1.325(4) .
N8 C49 1.371(5) .
N8 Zn2 2.004(3) 1_546
O1 C15 1.274(4) .
O2 C15 1.240(4) .
O3 C16 1.234(4) .
O4 C16 1.263(4) .
O4 Zn1 1.991(2) 1_455
O5 C31 1.261(4) .
O6 C31 1.246(4) .
O7 C32 1.234(4) .
O8 C32 1.286(4) .
O8 Zn2 1.989(2) 1_655
O9 C51 1.233(12) .
O10 H10B 0.8501 .
O10 H10C 0.8501 .
O11 H11A 0.8500 .
O11 H11B 0.8501 .
S1 C1 1.747(3) .
S1 C8 1.816(4) .
S2 C17 1.746(3) .
S2 C24 1.822(4) .
C2 C7 1.386(5) .
C2 C3 1.390(5) .
C3 C4 1.372(6) .
C3 H3A 0.9300 .
C4 C5 1.411(6) .
C4 H4A 0.9300 .
C5 C6 1.382(5) .
C5 H5A 0.9300 .
C6 C7 1.392(5) .
C6 H6A 0.9300 .
C8 C9 1.512(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.392(5) .
C9 C14 1.394(5) .
C10 C11 1.396(4) .
C10 H10A 0.9300 .
C11 C12 1.388(4) .
C11 C15 1.512(4) .
C12 C13 1.392(5) .
C12 H12A 0.9300 .
C13 C14 1.393(5) .
C13 C16 1.519(4) .
C14 H14A 0.9300 .
C18 C23 1.386(5) .
C18 C19 1.393(5) .
C19 C20 1.393(6) .
C19 H19A 0.9300 .
C20 C21 1.383(6) .
C20 H20A 0.9300 .
C21 C22 1.394(5) .
C21 H21A 0.9300 .
C22 C23 1.389(5) .
C22 H22A 0.9300 .
C24 C25 1.512(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.389(5) .
C25 C26 1.389(5) .
C26 C27 1.403(5) .
C26 H26A 0.9300 .
C27 C28 1.387(5) .
C27 C31 1.522(4) .
C28 C29 1.380(5) .
C28 H28A 0.9300 .
C29 C30 1.393(4) .
C29 C32 1.509(4) .
C30 H30A 0.9300 .
C33 H33A 0.9300 .
C34 C35 1.351(5) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C41 1.374(5) .
C36 C37 1.392(6) .
C37 C38 1.387(5) .
C37 H37A 0.9300 .
C38 C39 1.421(5) .
C38 H38A 0.9300 .
C39 C40 1.392(5) .
C39 C42 1.477(5) .
C40 C41 1.390(5) .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C42 C43 1.377(6) .
C42 C47 1.400(5) .
C43 C44 1.377(6) .
C43 H43A 0.9300 .
C44 C45 1.382(5) .
C44 H44A 0.9300 .
C45 C46 1.370(5) .
C46 C47 1.382(5) .
C46 H46A 0.9300 .
C47 H47A 0.9300 .
C48 H48A 0.9300 .
C49 C50 1.349(5) .
C49 H49A 0.9300 .
N9 C52 1.277(11) .
N9 C53 1.333(13) .
N9 C51 1.378(12) .
C50 H50A 0.9300 .
C51 H51A 0.9300 .
C52 H52A 0.9600 .
C52 H52D 0.9600 .
C52 H52B 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
