#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316508.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_4316508
loop_
_publ_author_name
'Qing-Yan Liu'
'Yu-Ling Wang'
'Zeng-Mei Shan'
'Rong Cao'
'Yun-Liang Jiang'
'Zu-Jian Wang'
'Er-Lei Yang'
_publ_section_title
;
 Novel Noncentrosymmetric Zinc Coordination Polymer Containing an Unusual
 Zinc Carboxylate-Sulfonate Substructure with a (10,3)-d Topology and Its
 Second-Harmonic-Generation Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8191
_journal_page_last               8193
_journal_paper_doi               10.1021/ic1009303
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C21 H20 N2 O9 S Zn2'
_chemical_formula_weight         607.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 117.4100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.907(8)
_cell_length_b                   7.810(3)
_cell_length_c                   15.367(6)
_cell_measurement_reflns_used    1339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.7790
_cell_volume                     2227.5(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8452
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4368
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0366
_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)+(0.0285P)²+0.1710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                3924
_reflns_number_total             4368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009303_si_002.cif
_cod_data_source_block           Zn2(OH)(SIP)(DPP)
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_original_cell_volume        2227.3(15)
_cod_database_code               4316508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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 0.21877(2) 0.53807(6) 0.44475(3) 0.02246(12) Uani 1 1 d . . .
Zn2 Zn 0.33064(2) 0.44848(7) 0.37596(3) 0.02740(13) Uani 1 1 d . . .
S1 S 0.37969(6) 0.12911(14) 0.90606(8) 0.0277(2) Uani 1 1 d . . .
O1 O 0.28745(15) 0.3910(4) 0.5496(2) 0.0300(7) Uani 1 1 d . . .
O2 O 0.37873(16) 0.3677(4) 0.5116(2) 0.0309(7) Uani 1 1 d . . .
O3 O 0.62567(15) 0.0718(4) 0.9013(2) 0.0319(7) Uani 1 1 d . . .
O4 O 0.62042(17) 0.2103(5) 0.7722(3) 0.0444(9) Uani 1 1 d . . .
O5 O 0.39088(18) 0.3003(4) 0.9488(2) 0.0338(7) Uani 1 1 d . . .
O6 O 0.4222(2) -0.0008(5) 0.9736(3) 0.0483(10) Uani 1 1 d . . .
O7 O 0.30257(17) 0.0892(4) 0.8534(2) 0.0342(7) Uani 1 1 d . . .
O8 O 0.24461(16) 0.5853(4) 0.3431(2) 0.0289(7) Uani 1 1 d D . .
H8A H 0.258(3) 0.690(3) 0.336(4) 0.043 Uiso 1 1 d D . .
O9 O 0.26039(18) 0.2439(5) 0.3150(3) 0.0410(8) Uani 1 1 d D . .
H9B H 0.283(3) 0.146(5) 0.341(4) 0.061 Uiso 1 1 d D . .
H9C H 0.2152(14) 0.264(7) 0.304(4) 0.061 Uiso 1 1 d D . .
N1 N 0.1962(2) 0.7430(4) 0.5080(3) 0.0271(8) Uani 1 1 d . . .
N2 N -0.10505(19) 1.1132(5) 0.8138(2) 0.0257(8) Uani 1 1 d . . .
C1 C 0.3955(2) 0.2600(5) 0.6633(3) 0.0230(8) Uani 1 1 d . . .
C2 C 0.4687(2) 0.2310(5) 0.6927(3) 0.0231(8) Uani 1 1 d . . .
H2B H 0.4878 0.2561 0.6502 0.028 Uiso 1 1 calc R . .
C3 C 0.5125(2) 0.1657(5) 0.7843(3) 0.0221(8) Uani 1 1 d . . .
C4 C 0.4830(2) 0.1223(5) 0.8451(3) 0.0232(8) Uani 1 1 d . . .
H4A H 0.5121 0.0734 0.9059 0.028 Uiso 1 1 calc R . .
C5 C 0.4105(2) 0.1507(5) 0.8166(3) 0.0227(8) Uani 1 1 d . . .
C6 C 0.3666(2) 0.2209(5) 0.7265(3) 0.0212(8) Uani 1 1 d . . .
H6B H 0.3182 0.2421 0.7080 0.025 Uiso 1 1 calc R . .
C7 C 0.3509(2) 0.3459(5) 0.5674(3) 0.0229(8) Uani 1 1 d . . .
C8 C 0.5925(2) 0.1482(6) 0.8205(3) 0.0252(9) Uani 1 1 d . . .
C9 C 0.1539(3) 0.7134(6) 0.5513(4) 0.0340(11) Uani 1 1 d . . .
H9A H 0.1428 0.6006 0.5583 0.041 Uiso 1 1 calc R . .
C10 C 0.1264(3) 0.8413(6) 0.5855(3) 0.0346(11) Uani 1 1 d . . .
H10A H 0.0963 0.8142 0.6129 0.042 Uiso 1 1 calc R . .
C11 C 0.1434(2) 1.0105(6) 0.5792(3) 0.0260(9) Uani 1 1 d . . .
C12 C 0.1879(2) 1.0400(5) 0.5350(3) 0.0307(10) Uani 1 1 d . . .
H12A H 0.2003 1.1517 0.5279 0.037 Uiso 1 1 calc R . .
C13 C 0.2133(2) 0.9063(5) 0.5019(3) 0.0306(10) Uani 1 1 d . . .
H13A H 0.2435 0.9299 0.4741 0.037 Uiso 1 1 calc R . .
C14 C 0.1144(3) 1.1559(6) 0.6151(4) 0.0329(10) Uani 1 1 d . . .
H14A H 0.0906 1.2362 0.5616 0.039 Uiso 1 1 calc R . .
H14B H 0.1548 1.2151 0.6667 0.039 Uiso 1 1 calc R . .
C15 C 0.0616(2) 1.1071(6) 0.6541(3) 0.0317(10) Uani 1 1 d . . .
H15A H 0.0195 1.0540 0.6019 0.038 Uiso 1 1 calc R . .
H15B H 0.0842 1.0234 0.7061 0.038 Uiso 1 1 calc R . .
C16 C 0.0376(2) 1.2600(6) 0.6936(3) 0.0312(10) Uani 1 1 d . . .
H16A H 0.0798 1.3155 0.7443 0.037 Uiso 1 1 calc R . .
H16B H 0.0136 1.3420 0.6410 0.037 Uiso 1 1 calc R . .
C17 C -0.1296(3) 1.1969(6) 0.7293(3) 0.0321(10) Uani 1 1 d . . .
H17A H -0.1785 1.2224 0.6957 0.039 Uiso 1 1 calc R . .
C18 C -0.0851(3) 1.2480(6) 0.6890(3) 0.0337(11) Uani 1 1 d . . .
H18A H -0.1046 1.3076 0.6300 0.040 Uiso 1 1 calc R . .
C19 C -0.0127(3) 1.2115(6) 0.7353(3) 0.0288(10) Uani 1 1 d . . .
C20 C 0.0122(2) 1.1232(6) 0.8226(3) 0.0340(11) Uani 1 1 d . . .
H20A H 0.0606 1.0941 0.8568 0.041 Uiso 1 1 calc R . .
C21 C -0.0345(2) 1.0776(6) 0.8593(3) 0.0323(10) Uani 1 1 d . . .
H21A H -0.0161 1.0193 0.9187 0.039 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'
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
O8 Zn1 O3 114.84(13) . 4_454 ?
O8 Zn1 O1 114.19(13) . . ?
O3 Zn1 O1 105.22(13) 4_454 . ?
O8 Zn1 N1 116.95(13) . . ?
O3 Zn1 N1 95.49(14) 4_454 . ?
O1 Zn1 N1 108.10(14) . . ?
O8 Zn1 Zn2 38.00(9) . . ?
O3 Zn1 Zn2 125.78(9) 4_454 . ?
O1 Zn1 Zn2 76.29(9) . . ?
N1 Zn1 Zn2 136.59(10) . . ?
O8 Zn2 O2 114.45(12) . . ?
O8 Zn2 N2 137.66(13) . 4_564 ?
O2 Zn2 N2 107.31(13) . 4_564 ?
O8 Zn2 O9 85.89(13) . . ?
O2 Zn2 O9 98.20(14) . . ?
N2 Zn2 O9 95.10(14) 4_564 . ?
O8 Zn2 O5 83.83(12) . 2_564 ?
O2 Zn2 O5 81.96(12) . 2_564 ?
N2 Zn2 O5 95.59(13) 4_564 2_564 ?
O9 Zn2 O5 168.74(12) . 2_564 ?
O8 Zn2 Zn1 37.11(9) . . ?
O2 Zn2 Zn1 78.77(9) . . ?
N2 Zn2 Zn1 173.13(10) 4_564 . ?
O9 Zn2 Zn1 80.66(10) . . ?
O5 Zn2 Zn1 88.36(8) 2_564 . ?
O6 S1 O5 113.9(2) . . ?
O6 S1 O7 114.1(2) . . ?
O5 S1 O7 110.52(19) . . ?
O6 S1 C5 107.6(2) . . ?
O5 S1 C5 102.79(19) . . ?
O7 S1 C5 106.95(18) . . ?
C7 O1 Zn1 129.3(3) . . ?
C7 O2 Zn2 127.0(3) . . ?
C8 O3 Zn1 124.0(3) . 4 ?
S1 O5 Zn2 128.16(19) . 2_565 ?
Zn1 O8 Zn2 104.89(14) . . ?
Zn1 O8 H8A 120(3) . . ?
Zn2 O8 H8A 104(3) . . ?
Zn2 O9 H9B 110(4) . . ?
Zn2 O9 H9C 115(4) . . ?
H9B O9 H9C 123(5) . . ?
C13 N1 C9 117.0(4) . . ?
C13 N1 Zn1 126.0(3) . . ?
C9 N1 Zn1 116.7(3) . . ?
C17 N2 C21 116.8(4) . . ?
C17 N2 Zn2 122.3(3) . 4_465 ?
C21 N2 Zn2 120.8(3) . 4_465 ?
C6 C1 C2 120.0(4) . . ?
C6 C1 C7 120.7(4) . . ?
C2 C1 C7 119.1(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2B 119.8 . . ?
C1 C2 H2B 119.8 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 C8 121.0(3) . . ?
C4 C3 C8 119.6(4) . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 S1 120.4(3) . . ?
C4 C5 S1 118.3(3) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 H6B 120.5 . . ?
C1 C6 H6B 120.5 . . ?
O2 C7 O1 125.6(4) . . ?
O2 C7 C1 117.5(4) . . ?
O1 C7 C1 116.9(3) . . ?
O4 C8 O3 125.5(4) . . ?
O4 C8 C3 119.5(4) . . ?
O3 C8 C3 115.0(3) . . ?
N1 C9 C10 123.3(4) . . ?
N1 C9 H9A 118.3 . . ?
C10 C9 H9A 118.3 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 116.1(4) . . ?
C10 C11 C14 122.4(4) . . ?
C12 C11 C14 121.5(4) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
N1 C13 C12 122.6(4) . . ?
N1 C13 H13A 118.7 . . ?
C12 C13 H13A 118.7 . . ?
C11 C14 C15 116.2(4) . . ?
C11 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
C11 C14 H14B 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 113.0(4) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C19 C16 C15 113.1(4) . . ?
C19 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C19 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 C18 122.6(4) . . ?
N2 C17 H17A 118.7 . . ?
C18 C17 H17A 118.7 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C20 116.1(4) . . ?
C18 C19 C16 123.0(4) . . ?
C20 C19 C16 120.9(4) . . ?
C19 C20 C21 120.4(4) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
N2 C21 C20 123.3(4) . . ?
N2 C21 H21A 118.4 . . ?
C20 C21 H21A 118.4 . . ?
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 O8 1.909(3) . ?
Zn1 O3 1.943(3) 4_454 ?
Zn1 O1 1.962(3) . ?
Zn1 N1 2.037(3) . ?
Zn1 Zn2 3.0584(11) . ?
Zn2 O8 1.948(3) . ?
Zn2 O2 1.955(3) . ?
Zn2 N2 2.034(3) 4_564 ?
Zn2 O9 2.079(4) . ?
Zn2 O5 2.322(3) 2_564 ?
S1 O6 1.431(3) . ?
S1 O5 1.460(3) . ?
S1 O7 1.466(3) . ?
S1 C5 1.774(4) . ?
O1 C7 1.274(5) . ?
O2 C7 1.251(5) . ?
O3 C8 1.259(5) . ?
O3 Zn1 1.943(3) 4 ?
O4 C8 1.236(5) . ?
O5 Zn2 2.322(3) 2_565 ?
O8 H8A 0.89(4) . ?
O9 H9B 0.89(5) . ?
O9 H9C 0.89(2) . ?
N1 C13 1.339(5) . ?
N1 C9 1.349(5) . ?
N2 C17 1.328(5) . ?
N2 C21 1.338(5) . ?
N2 Zn2 2.034(3) 4_465 ?
C1 C6 1.395(5) . ?
C1 C2 1.400(6) . ?
C1 C7 1.492(6) . ?
C2 C3 1.375(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.378(5) . ?
C3 C8 1.505(6) . ?
C4 C5 1.390(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(5) . ?
C6 H6B 0.9300 . ?
C9 C10 1.371(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.401(6) . ?
C11 C14 1.506(6) . ?
C12 C13 1.371(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.528(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.524(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C19 1.511(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.393(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.373(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.379(6) . ?
C20 C21 1.381(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O7 0.89(4) 1.92(2) 2.789(4) 167(5) 2_564
O9 H9B O7 0.89(5) 1.87(3) 2.723(5) 159(6) 2_554
O9 H9C O4 0.89(2) 1.82(2) 2.712(5) 175(5) 4_454
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 Zn2 O8 85.3(2) 4_454 . . . ?
O1 Zn1 Zn2 O8 -175.62(18) . . . . ?
N1 Zn1 Zn2 O8 -73.6(2) . . . . ?
O8 Zn1 Zn2 O2 164.06(18) . . . . ?
O3 Zn1 Zn2 O2 -110.61(15) 4_454 . . . ?
O1 Zn1 Zn2 O2 -11.56(13) . . . . ?
N1 Zn1 Zn2 O2 90.42(18) . . . . ?
O8 Zn1 Zn2 O9 -95.58(19) . . . . ?
O3 Zn1 Zn2 O9 -10.25(16) 4_454 . . . ?
O1 Zn1 Zn2 O9 88.80(14) . . . . ?
N1 Zn1 Zn2 O9 -169.22(18) . . . . ?
O8 Zn1 Zn2 O5 81.93(17) . . . 2_564 ?
O3 Zn1 Zn2 O5 167.26(14) 4_454 . . 2_564 ?
O1 Zn1 Zn2 O5 -93.69(12) . . . 2_564 ?
N1 Zn1 Zn2 O5 8.29(17) . . . 2_564 ?
O8 Zn1 O1 C7 12.3(4) . . . . ?
O3 Zn1 O1 C7 139.1(3) 4_454 . . . ?
N1 Zn1 O1 C7 -119.7(4) . . . . ?
Zn2 Zn1 O1 C7 15.3(3) . . . . ?
O8 Zn2 O2 C7 24.4(4) . . . . ?
N2 Zn2 O2 C7 -162.8(3) 4_564 . . . ?
O9 Zn2 O2 C7 -64.8(4) . . . . ?
O5 Zn2 O2 C7 103.8(3) 2_564 . . . ?
Zn1 Zn2 O2 C7 13.9(3) . . . . ?
O6 S1 O5 Zn2 -175.3(2) . . . 2_565 ?
O7 S1 O5 Zn2 -45.3(3) . . . 2_565 ?
C5 S1 O5 Zn2 68.5(3) . . . 2_565 ?
O3 Zn1 O8 Zn2 -117.00(16) 4_454 . . . ?
O1 Zn1 O8 Zn2 4.67(19) . . . . ?
N1 Zn1 O8 Zn2 132.29(15) . . . . ?
O2 Zn2 O8 Zn1 -17.21(19) . . . . ?
N2 Zn2 O8 Zn1 173.00(16) 4_564 . . . ?
O9 Zn2 O8 Zn1 79.93(16) . . . . ?
O5 Zn2 O8 Zn1 -95.47(14) 2_564 . . . ?
O8 Zn1 N1 C13 -16.4(4) . . . . ?
O3 Zn1 N1 C13 -137.8(4) 4_454 . . . ?
O1 Zn1 N1 C13 114.2(4) . . . . ?
Zn2 Zn1 N1 C13 25.2(5) . . . . ?
O8 Zn1 N1 C9 156.4(3) . . . . ?
O3 Zn1 N1 C9 34.9(4) 4_454 . . . ?
O1 Zn1 N1 C9 -73.1(4) . . . . ?
Zn2 Zn1 N1 C9 -162.1(3) . . . . ?
C6 C1 C2 C3 -0.7(6) . . . . ?
C7 C1 C2 C3 174.4(4) . . . . ?
C1 C2 C3 C4 2.7(6) . . . . ?
C1 C2 C3 C8 -174.6(4) . . . . ?
C2 C3 C4 C5 -2.8(6) . . . . ?
C8 C3 C4 C5 174.5(4) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C3 C4 C5 S1 -168.6(3) . . . . ?
O6 S1 C5 C6 158.3(3) . . . . ?
O5 S1 C5 C6 -81.1(4) . . . . ?
O7 S1 C5 C6 35.3(4) . . . . ?
O6 S1 C5 C4 -32.3(4) . . . . ?
O5 S1 C5 C4 88.3(4) . . . . ?
O7 S1 C5 C4 -155.3(3) . . . . ?
C4 C5 C6 C1 1.3(6) . . . . ?
S1 C5 C6 C1 170.5(3) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
C7 C1 C6 C5 -176.3(4) . . . . ?
Zn2 O2 C7 O1 -8.5(6) . . . . ?
Zn2 O2 C7 C1 171.6(3) . . . . ?
Zn1 O1 C7 O2 -11.2(6) . . . . ?
Zn1 O1 C7 C1 168.7(3) . . . . ?
C6 C1 C7 O2 -175.6(4) . . . . ?
C2 C1 C7 O2 9.3(6) . . . . ?
C6 C1 C7 O1 4.4(6) . . . . ?
C2 C1 C7 O1 -170.6(4) . . . . ?
Zn1 O3 C8 O4 -23.4(6) 4 . . . ?
Zn1 O3 C8 C3 158.1(3) 4 . . . ?
C2 C3 C8 O4 8.0(6) . . . . ?
C4 C3 C8 O4 -169.3(4) . . . . ?
C2 C3 C8 O3 -173.5(4) . . . . ?
C4 C3 C8 O3 9.2(6) . . . . ?
C13 N1 C9 C10 2.2(7) . . . . ?
Zn1 N1 C9 C10 -171.2(4) . . . . ?
N1 C9 C10 C11 -2.0(8) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C9 C10 C11 C14 179.6(5) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C14 C11 C12 C13 -179.4(4) . . . . ?
C9 N1 C13 C12 -1.9(7) . . . . ?
Zn1 N1 C13 C12 170.8(3) . . . . ?
C11 C12 C13 N1 1.4(7) . . . . ?
C10 C11 C14 C15 -3.2(7) . . . . ?
C12 C11 C14 C15 175.1(4) . . . . ?
C11 C14 C15 C16 177.2(4) . . . . ?
C14 C15 C16 C19 -178.1(4) . . . . ?
C21 N2 C17 C18 -0.6(7) . . . . ?
Zn2 N2 C17 C18 176.3(4) 4_465 . . . ?
N2 C17 C18 C19 0.8(7) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C17 C18 C19 C16 178.4(4) . . . . ?
C15 C16 C19 C18 -107.2(5) . . . . ?
C15 C16 C19 C20 71.3(6) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C16 C19 C20 C21 -179.1(4) . . . . ?
C17 N2 C21 C20 -0.2(7) . . . . ?
Zn2 N2 C21 C20 -177.1(4) 4_465 . . . ?
C19 C20 C21 N2 0.8(7) . . . . ?
