#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:37:18 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/72/4347285.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_4347285
loop_
_publ_author_name
'Wen, Yuehong'
'Sheng, Tianlu'
'Zhuo, Chao'
'Zhu, Xiaoquan'
'Hu, Shengmin'
'Cao, Wenhai'
'Li, Haoran'
'Zhang, Hao'
'Wu, Xintao'
_publ_section_title
;
 1D to 3D and Chiral to Noncentrosymmetric Metal-Organic Complexes
 Controlled by the Amount of DEF Solvent: Photoluminescent and NLO
 Properties.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4199
_journal_page_last               4205
_journal_paper_doi               10.1021/acs.inorgchem.5b02961
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C24 H32 N4 O10 S2 Zn'
_chemical_formula_weight         666.03
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_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                 97.731(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.434(7)
_cell_length_b                   16.599(12)
_cell_length_c                   18.562(13)
_cell_measurement_reflns_used    4144
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6179
_cell_measurement_theta_min      2.4541
_cell_volume                     2880(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11119
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8706
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6111
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                5323
_reflns_number_total             6111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02961_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4347285
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
Zn1 Zn 0.33820(3) 0.03687(2) -0.01679(2) 0.02481(11) Uani 1 1 d .
S1 S 1.00883(16) 0.17916(9) 0.12242(9) 0.0612(4) Uani 1 1 d .
S2 S 0.37188(12) 0.37475(7) 0.30010(6) 0.0406(3) Uani 1 1 d .
C1 C 0.4596(5) 0.1064(3) 0.1249(2) 0.0411(10) Uani 1 1 d .
H1A H 0.5532 0.0818 0.1262 0.049 Uiso 1 1 calc R
H1B H 0.4487 0.1239 0.1737 0.049 Uiso 1 1 calc R
C2 C 0.4474(5) 0.1778(2) 0.0741(2) 0.0403(10) Uani 1 1 d .
H2A H 0.3554 0.2036 0.0748 0.048 Uiso 1 1 calc R
H2B H 0.5214 0.2166 0.0908 0.048 Uiso 1 1 calc R
C3 C 0.4236(5) 0.2201(2) -0.0530(2) 0.0385(10) Uani 1 1 d .
H3A H 0.3256 0.2362 -0.0505 0.046 Uiso 1 1 calc R
H3B H 0.4286 0.2003 -0.1018 0.046 Uiso 1 1 calc R
C4 C 0.5203(4) 0.2940(2) -0.0394(2) 0.0332(9) Uani 1 1 d .
C5 C 0.4798(5) 0.3629(3) -0.0095(3) 0.0452(11) Uani 1 1 d .
H5A H 0.3901 0.3662 0.0058 0.054 Uiso 1 1 calc R
C6 C 0.5709(5) 0.4293(3) -0.0014(3) 0.0419(10) Uani 1 1 d .
H6A H 0.5388 0.4763 0.0185 0.050 Uiso 1 1 calc R
C7 C 0.6559(6) 0.2934(3) -0.0606(4) 0.0669(17) Uani 1 1 d .
H7A H 0.6897 0.2476 -0.0816 0.080 Uiso 1 1 calc R
C8 C 0.7396(6) 0.3612(3) -0.0502(4) 0.0665(18) Uani 1 1 d .
H8A H 0.8300 0.3594 -0.0649 0.080 Uiso 1 1 calc R
C9 C 0.3688(6) -0.0305(2) 0.1386(2) 0.0356(10) Uani 1 1 d .
H9A H 0.4613 -0.0519 0.1309 0.043 Uiso 1 1 calc R
H9B H 0.2965 -0.0682 0.1174 0.043 Uiso 1 1 calc R
C10 C 0.3632(5) -0.0265(2) 0.2195(2) 0.0295(8) Uani 1 1 d .
C11 C 0.4769(5) -0.0522(3) 0.2679(2) 0.0399(10) Uani 1 1 d .
H11A H 0.5602 -0.0700 0.2513 0.048 Uiso 1 1 calc R
C12 C 0.4668(5) -0.0514(3) 0.3411(2) 0.0399(10) Uani 1 1 d .
H12A H 0.5461 -0.0678 0.3730 0.048 Uiso 1 1 calc R
C13 C 0.2448(5) -0.0017(4) 0.2479(2) 0.0537(15) Uani 1 1 d .
H13A H 0.1659 0.0174 0.2171 0.064 Uiso 1 1 calc R
C14 C 0.2408(5) -0.0046(3) 0.3218(2) 0.0473(12) Uani 1 1 d .
H14A H 0.1572 0.0110 0.3394 0.057 Uiso 1 1 calc R
C15 C 0.7903(5) 0.2386(3) 0.1884(2) 0.0387(9) Uani 1 1 d .
H15A H 0.7884 0.2808 0.1553 0.046 Uiso 1 1 calc R
C16 C 0.8853(5) 0.1768(3) 0.1868(3) 0.0427(10) Uani 1 1 d .
C17 C 0.8876(6) 0.1116(3) 0.2358(3) 0.0567(14) Uani 1 1 d .
H17A H 0.9494 0.0686 0.2322 0.068 Uiso 1 1 calc R
C18 C 0.8004(6) 0.1116(3) 0.2878(3) 0.0524(13) Uani 1 1 d .
H18A H 0.8066 0.0698 0.3215 0.063 Uiso 1 1 calc R
C19 C 0.6998(5) 0.1740(2) 0.2922(2) 0.0363(9) Uani 1 1 d .
C20 C 0.6062(5) 0.1744(3) 0.3457(3) 0.0473(12) Uani 1 1 d .
H20A H 0.6116 0.1333 0.3800 0.057 Uiso 1 1 calc R
C21 C 0.5082(5) 0.2346(3) 0.3473(3) 0.0470(11) Uani 1 1 d .
H21A H 0.4473 0.2347 0.3828 0.056 Uiso 1 1 calc R
C22 C 0.4999(4) 0.2963(3) 0.2951(2) 0.0351(9) Uani 1 1 d .
C23 C 0.5884(4) 0.2986(2) 0.2443(2) 0.0355(9) Uani 1 1 d .
H23A H 0.5810 0.3403 0.2105 0.043 Uiso 1 1 calc R
C24 C 0.6932(4) 0.2377(2) 0.2418(2) 0.0330(8) Uani 1 1 d .
N1 N 0.3468(4) 0.0466(2) 0.09931(19) 0.0269(8) Uani 1 1 d .
H1C H 0.2617 0.0671 0.1086 0.032 Uiso 1 1 calc R
N2 N 0.4617(3) 0.15344(18) -0.00059(16) 0.0275(7) Uani 1 1 d .
H2C H 0.5555 0.1415 -0.0018 0.033 Uiso 1 1 calc R
N3 N 0.3505(4) -0.0286(2) 0.3688(2) 0.0292(8) Uani 1 1 d .
N4 N 0.7011(4) 0.4287(2) -0.02074(19) 0.0311(7) Uani 1 1 d .
O1 O 0.5411(3) -0.03045(18) -0.00315(17) 0.0411(7) Uani 1 1 d .
H1D H 0.5484 -0.0600 0.0346 0.049 Uiso 1 1 d R
H1E H 0.6126 0.0012 -0.0002 0.049 Uiso 1 1 d R
O2 O 0.1509(3) 0.11143(17) -0.03601(15) 0.0349(6) Uani 1 1 d .
H2D H 0.1041 0.1084 0.0000 0.042 Uiso 1 1 d R
H2E H 0.0974 0.0951 -0.0737 0.042 Uiso 1 1 d R
O3 O 0.9916(5) 0.1039(3) 0.0835(3) 0.0837(14) Uani 1 1 d .
O4 O 0.9748(7) 0.2462(4) 0.0770(3) 0.116(2) Uani 1 1 d .
O5 O 1.1491(5) 0.1824(4) 0.1616(3) 0.1079(19) Uani 1 1 d .
O6 O 0.3536(4) 0.4142(2) 0.23062(19) 0.0578(10) Uani 1 1 d .
O7 O 0.4343(4) 0.4269(3) 0.3583(2) 0.0689(12) Uani 1 1 d .
O8 O 0.2438(4) 0.3370(3) 0.3190(3) 0.0774(13) Uani 1 1 d .
O9 O 0.7515(4) 0.0759(3) -0.0228(2) 0.0692(11) Uiso 1 1 d .
H9C H 0.8150 0.0843 0.0134 0.083 Uiso 1 1 d R
H9D H 0.7927 0.0737 -0.0608 0.083 Uiso 1 1 d R
O10 O 0.6910(5) -0.1282(3) 0.0963(2) 0.0740(12) Uiso 1 1 d .
H10A H 0.6307 -0.1661 0.0972 0.089 Uiso 1 1 d R
H10B H 0.7333 -0.1208 0.1392 0.089 Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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
N3 Zn1 O2 91.45(13) 2_554 .
N3 Zn1 N1 174.75(16) 2_554 .
O2 Zn1 N1 92.44(13) . .
N3 Zn1 O1 85.38(13) 2_554 .
O2 Zn1 O1 174.22(12) . .
N1 Zn1 O1 90.44(13) . .
N3 Zn1 N4 91.40(13) 2_554 3_445
O2 Zn1 N4 89.88(13) . 3_445
N1 Zn1 N4 92.12(13) . 3_445
O1 Zn1 N4 95.02(14) . 3_445
N3 Zn1 N2 95.22(12) 2_554 .
O2 Zn1 N2 85.78(13) . .
N1 Zn1 N2 81.56(12) . .
O1 Zn1 N2 89.69(13) . .
N4 Zn1 N2 172.17(13) 3_445 .
O4 S1 O5 113.4(4) . .
O4 S1 O3 112.6(4) . .
O5 S1 O3 108.9(3) . .
O4 S1 C16 107.7(3) . .
O5 S1 C16 107.8(3) . .
O3 S1 C16 106.1(2) . .
O6 S2 O8 114.4(3) . .
O6 S2 O7 112.7(3) . .
O8 S2 O7 110.4(3) . .
O6 S2 C22 106.7(2) . .
O8 S2 C22 106.8(2) . .
O7 S2 C22 105.3(2) . .
N1 C1 C2 109.5(3) . .
N1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
N1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.2 . .
N2 C2 C1 111.4(3) . .
N2 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
N2 C3 C4 113.8(3) . .
N2 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
N2 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C5 C4 C7 116.4(4) . .
C5 C4 C3 123.5(4) . .
C7 C4 C3 120.0(4) . .
C4 C5 C6 120.7(4) . .
C4 C5 H5A 119.6 . .
C6 C5 H5A 119.6 . .
N4 C6 C5 123.0(4) . .
N4 C6 H6A 118.5 . .
C5 C6 H6A 118.5 . .
C8 C7 C4 119.2(4) . .
C8 C7 H7A 120.4 . .
C4 C7 H7A 120.4 . .
N4 C8 C7 124.7(5) . .
N4 C8 H8A 117.7 . .
C7 C8 H8A 117.7 . .
N1 C9 C10 115.6(3) . .
N1 C9 H9A 108.4 . .
C10 C9 H9A 108.4 . .
N1 C9 H9B 108.4 . .
C10 C9 H9B 108.4 . .
H9A C9 H9B 107.4 . .
C13 C10 C11 116.8(4) . .
C13 C10 C9 122.6(4) . .
C11 C10 C9 120.5(4) . .
C10 C11 C12 119.5(4) . .
C10 C11 H11A 120.2 . .
C12 C11 H11A 120.2 . .
N3 C12 C11 123.8(4) . .
N3 C12 H12A 118.1 . .
C11 C12 H12A 118.1 . .
C10 C13 C14 120.6(4) . .
C10 C13 H13A 119.7 . .
C14 C13 H13A 119.7 . .
N3 C14 C13 122.9(4) . .
N3 C14 H14A 118.5 . .
C13 C14 H14A 118.5 . .
C16 C15 C24 119.3(4) . .
C16 C15 H15A 120.3 . .
C24 C15 H15A 120.3 . .
C15 C16 C17 120.9(4) . .
C15 C16 S1 119.4(4) . .
C17 C16 S1 119.7(4) . .
C18 C17 C16 120.2(4) . .
C18 C17 H17A 119.9 . .
C16 C17 H17A 119.9 . .
C17 C18 C19 121.2(4) . .
C17 C18 H18A 119.4 . .
C19 C18 H18A 119.4 . .
C24 C19 C20 119.1(4) . .
C24 C19 C18 118.8(4) . .
C20 C19 C18 122.0(4) . .
C21 C20 C19 120.6(4) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C22 119.6(4) . .
C20 C21 H21A 120.2 . .
C22 C21 H21A 120.2 . .
C23 C22 C21 121.6(4) . .
C23 C22 S2 120.3(3) . .
C21 C22 S2 118.1(3) . .
C22 C23 C24 120.3(4) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C19 C24 C23 118.8(4) . .
C19 C24 C15 119.3(4) . .
C23 C24 C15 121.8(4) . .
C9 N1 C1 112.0(3) . .
C9 N1 Zn1 114.5(3) . .
C1 N1 Zn1 107.4(3) . .
C9 N1 H1C 107.6 . .
C1 N1 H1C 107.6 . .
Zn1 N1 H1C 107.6 . .
C2 N2 C3 111.7(3) . .
C2 N2 Zn1 104.5(2) . .
C3 N2 Zn1 118.4(2) . .
C2 N2 H2C 107.2 . .
C3 N2 H2C 107.2 . .
Zn1 N2 H2C 107.2 . .
C14 N3 C12 116.4(4) . .
C14 N3 Zn1 122.0(3) . 2
C12 N3 Zn1 121.5(3) . 2
C8 N4 C6 115.9(4) . .
C8 N4 Zn1 120.8(3) . 3
C6 N4 Zn1 123.0(3) . 3
Zn1 O1 H1D 111.1 . .
Zn1 O1 H1E 111.3 . .
H1D O1 H1E 109.2 . .
Zn1 O2 H2D 109.7 . .
Zn1 O2 H2E 109.7 . .
H2D O2 H2E 108.3 . .
H9C O9 H9D 108.1 . .
H10A O10 H10B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.146(4) 2_554
Zn1 O2 2.148(3) .
Zn1 N1 2.152(4) .
Zn1 O1 2.202(3) .
Zn1 N4 2.208(3) 3_445
Zn1 N2 2.258(3) .
S1 O4 1.408(6) .
S1 O5 1.423(5) .
S1 O3 1.441(4) .
S1 C16 1.777(5) .
S2 O6 1.436(4) .
S2 O8 1.446(4) .
S2 O7 1.447(4) .
S2 C22 1.787(4) .
C1 N1 1.485(5) .
C1 C2 1.510(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.467(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.485(5) .
C3 C4 1.529(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.350(6) .
C4 C7 1.387(7) .
C5 C6 1.393(6) .
C5 H5A 0.9300 .
C6 N4 1.325(6) .
C6 H6A 0.9300 .
C7 C8 1.374(7) .
C7 H7A 0.9300 .
C8 N4 1.318(6) .
C8 H8A 0.9300 .
C9 N1 1.473(5) .
C9 C10 1.511(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C13 1.362(6) .
C10 C11 1.371(6) .
C11 C12 1.375(6) .
C11 H11A 0.9300 .
C12 N3 1.329(6) .
C12 H12A 0.9300 .
C13 C14 1.379(7) .
C13 H13A 0.9300 .
C14 N3 1.323(6) .
C14 H14A 0.9300 .
C15 C16 1.365(6) .
C15 C24 1.437(6) .
C15 H15A 0.9300 .
C16 C17 1.411(7) .
C17 C18 1.352(7) .
C17 H17A 0.9300 .
C18 C19 1.414(6) .
C18 H18A 0.9300 .
C19 C24 1.408(6) .
C19 C20 1.414(7) .
C20 C21 1.364(6) .
C20 H20A 0.9300 .
C21 C22 1.405(6) .
C21 H21A 0.9300 .
C22 C23 1.343(6) .
C23 C24 1.418(6) .
C23 H23A 0.9300 .
N1 H1C 0.9100 .
N2 H2C 0.9100 .
N3 Zn1 2.146(4) 2
N4 Zn1 2.208(3) 3
O1 H1D 0.8499 .
O1 H1E 0.8501 .
O2 H2D 0.8500 .
O2 H2E 0.8501 .
O9 H9C 0.8499 .
O9 H9D 0.8502 .
O10 H10A 0.8503 .
O10 H10B 0.8499 .
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
O1 H1D O10 0.85 2.00 2.708(5) 140.6 .
O1 H1E O9 0.85 1.89 2.717(5) 163.2 .
O2 H2D O3 0.85 2.00 2.845(5) 178.5 1_455
O2 H2E O7 0.85 1.89 2.711(5) 162.0 4_454
O9 H9C O3 0.85 2.00 2.836(7) 168.4 .
O9 H9D O7 0.85 2.14 2.979(6) 168.5 4_554
O10 H10A O4 0.85 2.07 2.905(9) 168.4 3_445
O10 H10B O6 0.85 2.00 2.834(6) 168.3 3_545
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
N1 C1 C2 N2 -58.8(5) . .
N2 C3 C4 C5 -104.9(5) . .
N2 C3 C4 C7 77.5(6) . .
C7 C4 C5 C6 0.4(7) . .
C3 C4 C5 C6 -177.3(4) . .
C4 C5 C6 N4 -1.3(8) . .
C5 C4 C7 C8 0.1(9) . .
C3 C4 C7 C8 177.9(5) . .
C4 C7 C8 N4 0.2(11) . .
N1 C9 C10 C13 60.7(7) . .
N1 C9 C10 C11 -122.8(5) . .
C13 C10 C11 C12 -0.3(7) . .
C9 C10 C11 C12 -177.0(4) . .
C10 C11 C12 N3 1.6(8) . .
C11 C10 C13 C14 -1.4(8) . .
C9 C10 C13 C14 175.2(5) . .
C10 C13 C14 N3 2.2(10) . .
C24 C15 C16 C17 1.2(7) . .
C24 C15 C16 S1 -178.2(3) . .
O4 S1 C16 C15 -5.6(5) . .
O5 S1 C16 C15 117.1(5) . .
O3 S1 C16 C15 -126.3(4) . .
O4 S1 C16 C17 175.0(5) . .
O5 S1 C16 C17 -62.3(5) . .
O3 S1 C16 C17 54.2(5) . .
C15 C16 C17 C18 -3.5(8) . .
S1 C16 C17 C18 175.9(4) . .
C16 C17 C18 C19 3.5(9) . .
C17 C18 C19 C24 -1.1(7) . .
C17 C18 C19 C20 179.1(5) . .
C24 C19 C20 C21 1.7(7) . .
C18 C19 C20 C21 -178.5(5) . .
C19 C20 C21 C22 0.4(8) . .
C20 C21 C22 C23 -1.4(8) . .
C20 C21 C22 S2 -179.0(4) . .
O6 S2 C22 C23 19.9(4) . .
O8 S2 C22 C23 142.6(4) . .
O7 S2 C22 C23 -100.0(4) . .
O6 S2 C22 C21 -162.4(4) . .
O8 S2 C22 C21 -39.8(5) . .
O7 S2 C22 C21 77.6(4) . .
C21 C22 C23 C24 0.4(7) . .
S2 C22 C23 C24 177.9(3) . .
C20 C19 C24 C23 -2.7(6) . .
C18 C19 C24 C23 177.4(4) . .
C20 C19 C24 C15 178.6(4) . .
C18 C19 C24 C15 -1.3(6) . .
C22 C23 C24 C19 1.7(6) . .
C22 C23 C24 C15 -179.6(4) . .
C16 C15 C24 C19 1.2(6) . .
C16 C15 C24 C23 -177.5(4) . .
C10 C9 N1 C1 62.2(5) . .
C10 C9 N1 Zn1 -175.2(3) . .
C2 C1 N1 C9 169.7(4) . .
C2 C1 N1 Zn1 43.1(4) . .
N3 Zn1 N1 C9 -88.9(15) 2_554 .
O2 Zn1 N1 C9 133.3(3) . .
O1 Zn1 N1 C9 -51.7(3) . .
N4 Zn1 N1 C9 43.3(3) 3_445 .
N2 Zn1 N1 C9 -141.4(3) . .
N3 Zn1 N1 C1 36.1(16) 2_554 .
O2 Zn1 N1 C1 -101.7(3) . .
O1 Zn1 N1 C1 73.3(3) . .
N4 Zn1 N1 C1 168.3(3) 3_445 .
N2 Zn1 N1 C1 -16.3(3) . .
C1 C2 N2 C3 169.6(3) . .
C1 C2 N2 Zn1 40.4(4) . .
C4 C3 N2 C2 62.2(5) . .
C4 C3 N2 Zn1 -176.4(3) . .
N3 Zn1 N2 C2 171.4(3) 2_554 .
O2 Zn1 N2 C2 80.4(3) . .
N1 Zn1 N2 C2 -12.7(3) . .
O1 Zn1 N2 C2 -103.2(3) . .
N4 Zn1 N2 C2 23.9(11) 3_445 .
N3 Zn1 N2 C3 46.4(3) 2_554 .
O2 Zn1 N2 C3 -44.6(3) . .
N1 Zn1 N2 C3 -137.7(3) . .
O1 Zn1 N2 C3 131.8(3) . .
N4 Zn1 N2 C3 -101.2(10) 3_445 .
C13 C14 N3 C12 -0.9(8) . .
C13 C14 N3 Zn1 -177.6(5) . 2
C11 C12 N3 C14 -0.9(7) . .
C11 C12 N3 Zn1 175.7(4) . 2
C7 C8 N4 C6 -1.0(10) . .
C7 C8 N4 Zn1 -174.2(6) . 3
C5 C6 N4 C8 1.5(8) . .
C5 C6 N4 Zn1 174.5(4) . 3
