#------------------------------------------------------------------------------
#$Date: 2020-06-04 03:54:43 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517663.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_4517663
loop_
_publ_author_name
'Shao, Zhichao'
'Zhao, Yujie'
'Xie, Qiong'
'Wang, Hongfei'
'Cui, Yang'
'Yang, Xiaoqian'
'Hou, Hongwei'
_publ_section_title
;
 Efficient Identification for Alcohol Homologues and Hyperthermy Based on
 Coordination Polymer Multiple Structural Transformations.
;
_journal_issue                   21
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24141
_journal_page_last               24148
_journal_paper_doi               10.1021/acsami.0c05208
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C32 H25 N2 O9 Zn'
_chemical_formula_weight         646.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                111.421(2)
_cell_angle_beta                 109.215(2)
_cell_angle_gamma                94.014(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4300(6)
_cell_length_b                   11.4436(6)
_cell_length_c                   12.7817(6)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.44
_cell_volume                     1434.85(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58915
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.232
_diffrn_reflns_theta_min         3.102
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6188
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0443
_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)+(0.0583P)²+0.9921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6396
_reflns_number_total             7788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c05208_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4517663--4517671.cif.'
_cod_original_cell_volume        1434.84(13)
_cod_database_code               4517663
_shelx_shelxl_version_number     2018/3
_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   0.890
_shelx_estimated_absorpt_t_max   0.906
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41809(2) 0.60268(2) 0.75423(2) 0.03636(9) Uani 1 1 d . . . . .
O1 O 1.31789(18) 0.9612(2) 0.98949(18) 0.0626(5) Uani 1 1 d . . . . .
O2 O 1.40273(17) 0.9554(2) 1.17738(18) 0.0660(6) Uani 1 1 d . . . . .
O3 O 0.57718(17) 0.6700(2) 0.91019(18) 0.0603(5) Uani 1 1 d . . . . .
O4 O 0.62265(18) 0.6774(2) 0.75959(18) 0.0604(5) Uani 1 1 d . . . . .
O5 O 0.3532(3) 0.7460(2) 0.7239(3) 0.0840(5) Uani 1 1 d . U . . .
O6 O 0.2828(3) 0.5983(2) 0.5413(3) 0.0840(5) Uani 1 1 d . U . . .
O7 O 0.0890(2) 1.1500(2) 0.37765(19) 0.0677(6) Uani 1 1 d . . . . .
O8 O 0.0759(2) 1.3226(2) 0.5345(2) 0.0694(6) Uani 1 1 d . . . . .
N1 N 0.42487(16) 0.41644(17) 0.65587(16) 0.0348(4) Uani 1 1 d . . . . .
N2 N 0.29687(18) 0.57760(18) 0.84010(18) 0.0401(4) Uani 1 1 d . . . . .
C1 C 1.4326(3) 0.9736(3) 1.0839(3) 0.0621(7) Uani 1 1 d . . . . .
H1A H 1.485953 1.058189 1.116040 0.075 Uiso 1 1 calc R U . . .
H1B H 1.478237 0.909771 1.052882 0.075 Uiso 1 1 calc R U . . .
C2 C 1.2727(2) 0.9141(3) 1.1294(2) 0.0468(5) Uani 1 1 d . . . . .
C3 C 1.2225(2) 0.9160(2) 1.0169(2) 0.0407(5) Uani 1 1 d . . . . .
C4 C 1.0954(2) 0.8794(2) 0.9494(2) 0.0435(5) Uani 1 1 d . . . . .
H4 H 1.062513 0.880939 0.873118 0.052 Uiso 1 1 calc R U . . .
C5 C 1.0160(2) 0.8394(2) 0.9986(2) 0.0401(5) Uani 1 1 d . . . . .
C6 C 1.0689(2) 0.8391(3) 1.1135(2) 0.0547(6) Uani 1 1 d . . . . .
H6 H 1.015643 0.813199 1.146154 0.066 Uiso 1 1 calc R U . . .
C7 C 1.1989(3) 0.8765(4) 1.1809(3) 0.0634(8) Uani 1 1 d . . . . .
H7 H 1.233703 0.875909 1.257436 0.076 Uiso 1 1 calc R U . . .
C8 C 0.8798(2) 0.7928(2) 0.9246(2) 0.0445(5) Uani 1 1 d . . . . .
H8 H 0.852704 0.796003 0.848882 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7914(2) 0.7470(3) 0.9530(2) 0.0498(6) Uani 1 1 d . . . . .
H9 H 0.814555 0.745933 1.029504 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6562(2) 0.6969(2) 0.8682(2) 0.0467(5) Uani 1 1 d . . . . .
C11 C 0.0647(3) 1.2758(3) 0.4120(3) 0.0673(8) Uani 1 1 d . . . . .
H11 H 0.044680 1.319904 0.362313 0.081 Uiso 1 1 calc R U . . .
C12 C 0.1225(2) 1.1269(2) 0.4805(2) 0.0451(5) Uani 1 1 d . . . . .
C13 C 0.1140(3) 1.2301(2) 0.5738(3) 0.0496(6) Uani 1 1 d . . . . .
C14 C 0.1428(3) 1.2329(3) 0.6873(3) 0.0610(7) Uani 1 1 d . . . . .
H14 H 0.135711 1.302239 0.749892 0.073 Uiso 1 1 calc R U . . .
C15 C 0.1833(3) 1.1272(2) 0.7050(2) 0.0545(6) Uani 1 1 d . . . . .
H15 H 0.204926 1.126890 0.781682 0.065 Uiso 1 1 calc R U . . .
C16 C 0.1923(2) 1.0221(2) 0.6117(2) 0.0413(5) Uani 1 1 d . . . . .
C17 C 0.1604(2) 1.0216(2) 0.4953(2) 0.0442(5) Uani 1 1 d . . . . .
H17 H 0.165044 0.952194 0.431140 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2389(2) 0.9178(2) 0.6404(2) 0.0445(5) Uani 1 1 d . . . . .
H18 H 0.269143 0.933115 0.722250 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2438(3) 0.8046(2) 0.5655(3) 0.0510(6) Uani 1 1 d . . . . .
H19 H 0.214401 0.783985 0.482514 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2956(3) 0.7096(3) 0.6113(3) 0.0607(5) Uani 1 1 d . U . . .
C21 C 0.4226(2) 0.3739(2) 0.5427(2) 0.0400(5) Uani 1 1 d . . . . .
H21 H 0.406072 0.427243 0.501893 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4475(2) 0.3362(2) 0.7115(2) 0.0397(5) Uani 1 1 d . . . . .
H22 H 0.447557 0.363288 0.789550 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4435(2) 0.2542(2) 0.4835(2) 0.0396(5) Uani 1 1 d . . . . .
H23 H 0.440410 0.228406 0.404477 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4706(2) 0.2167(2) 0.6599(2) 0.0393(5) Uani 1 1 d . . . . .
H24 H 0.486912 0.165567 0.703049 0.047 Uiso 1 1 calc R U . . .
C25 C 0.46935(19) 0.17230(19) 0.54253(19) 0.0336(4) Uani 1 1 d . . . . .
C26 C 0.4934(2) 0.0460(2) 0.4797(2) 0.0369(4) Uani 1 1 d . . . . .
H26 H 0.499801 0.028940 0.405155 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3415(3) 0.5761(3) 0.9509(3) 0.0539(6) Uani 1 1 d . . . . .
H27 H 0.428726 0.587435 0.989325 0.065 Uiso 1 1 calc R U . . .
C28 C 0.1719(2) 0.5648(2) 0.7882(2) 0.0448(5) Uani 1 1 d . . . . .
H28 H 0.138699 0.567640 0.712430 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0897(2) 0.5475(2) 0.8431(3) 0.0520(5) Uani 1 1 d . U . . .
H29 H 0.003004 0.539249 0.804588 0.062 Uiso 1 1 calc R U . . .
C30 C 0.1378(3) 0.5425(2) 0.9565(3) 0.0547(5) Uani 1 1 d . U . . .
C31 C 0.2667(3) 0.5591(3) 1.0099(3) 0.0614(7) Uani 1 1 d . . . . .
H31 H 0.302970 0.558657 1.086443 0.074 Uiso 1 1 calc R U . . .
C32 C 0.0606(3) 0.5179(3) 1.0230(3) 0.0581(6) Uani 1 1 d . U . . .
H32 H 0.103016 0.529138 1.102947 0.070 Uiso 1 1 calc R U . . .
O9 O 0.2301(4) 0.5220(4) 0.3007(3) 0.1308(15) Uani 1 1 d G . . . .
H9A H 0.279592 0.471212 0.287612 0.196 Uiso 1 1 d G U . . .
H9B H 0.234483 0.544314 0.373235 0.196 Uiso 1 1 d G 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'
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
O5 Zn1 O3 110.38(11) . . ?
O5 Zn1 N1 138.58(10) . . ?
O3 Zn1 N1 105.61(8) . . ?
O5 Zn1 N2 94.63(10) . . ?
O3 Zn1 N2 93.88(8) . . ?
N1 Zn1 N2 102.83(7) . . ?
O5 Zn1 O4 92.28(10) . . ?
O3 Zn1 O4 58.07(7) . . ?
N1 Zn1 O4 89.67(7) . . ?
N2 Zn1 O4 151.69(8) . . ?
O5 Zn1 C10 102.58(11) . . ?
O3 Zn1 C10 29.31(8) . . ?
N1 Zn1 C10 98.73(7) . . ?
N2 Zn1 C10 123.10(8) . . ?
O4 Zn1 C10 28.75(7) . . ?
C3 O1 C1 105.82(19) . . ?
C2 O2 C1 105.2(2) . . ?
C10 O3 Zn1 98.43(16) . . ?
C10 O4 Zn1 82.41(15) . . ?
C20 O5 Zn1 108.6(2) . . ?
C12 O7 C11 106.0(2) . . ?
C13 O8 C11 105.9(2) . . ?
C21 N1 C22 116.81(18) . . ?
C21 N1 Zn1 123.66(14) . . ?
C22 N1 Zn1 119.07(15) . . ?
C28 N2 C27 117.0(2) . . ?
C28 N2 Zn1 121.33(17) . . ?
C27 N2 Zn1 121.64(17) . . ?
O1 C1 O2 108.5(2) . . ?
O1 C1 H1A 110.0 . . ?
O2 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
O2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C7 C2 C3 122.2(2) . . ?
C7 C2 O2 127.8(2) . . ?
C3 C2 O2 110.0(2) . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 O1 128.5(2) . . ?
C2 C3 O1 109.6(2) . . ?
C3 C4 C5 117.8(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 C8 121.9(2) . . ?
C4 C5 C8 118.6(2) . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C2 C7 C6 116.7(2) . . ?
C2 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
C9 C8 C5 127.5(2) . . ?
C9 C8 H8 116.2 . . ?
C5 C8 H8 116.2 . . ?
C8 C9 C10 122.9(2) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
O4 C10 O3 121.1(2) . . ?
O4 C10 C9 121.5(2) . . ?
O3 C10 C9 117.3(2) . . ?
O4 C10 Zn1 68.83(14) . . ?
O3 C10 Zn1 52.26(13) . . ?
C9 C10 Zn1 169.4(2) . . ?
O8 C11 O7 108.5(2) . . ?
O8 C11 H11 125.8 . . ?
O7 C11 H11 125.8 . . ?
C17 C12 O7 128.3(2) . . ?
C17 C12 C13 122.3(2) . . ?
O7 C12 C13 109.4(2) . . ?
C14 C13 O8 128.2(2) . . ?
C14 C13 C12 121.7(2) . . ?
O8 C13 C12 110.1(2) . . ?
C13 C14 C15 117.0(2) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 H14 121.5 . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 C18 117.8(2) . . ?
C17 C16 C18 122.6(2) . . ?
C12 C17 C16 117.3(2) . . ?
C12 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C19 C18 C16 128.5(2) . . ?
C19 C18 H18 115.8 . . ?
C16 C18 H18 115.8 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
O6 C20 O5 120.6(3) . . ?
O6 C20 C19 121.0(3) . . ?
O5 C20 C19 118.4(3) . . ?
N1 C21 C23 123.1(2) . . ?
N1 C21 H21 118.4 . . ?
C23 C21 H21 118.4 . . ?
N1 C22 C24 123.8(2) . . ?
N1 C22 H22 118.1 . . ?
C24 C22 H22 118.1 . . ?
C21 C23 C25 119.8(2) . . ?
C21 C23 H23 120.1 . . ?
C25 C23 H23 120.1 . . ?
C22 C24 C25 119.7(2) . . ?
C22 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C23 116.81(19) . . ?
C24 C25 C26 123.64(19) . . ?
C23 C25 C26 119.55(19) . . ?
C26 C26 C25 125.7(3) 2_656 . ?
C26 C26 H26 117.1 2_656 . ?
C25 C26 H26 117.1 . . ?
N2 C27 C31 123.9(3) . . ?
N2 C27 H27 118.1 . . ?
C31 C27 H27 118.1 . . ?
N2 C28 C29 122.3(2) . . ?
N2 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 117.3(2) . . ?
C31 C30 C32 117.3(3) . . ?
C29 C30 C32 125.4(3) . . ?
C27 C31 C30 119.8(3) . . ?
C27 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C32 C32 C30 124.1(4) 2_567 . ?
C32 C32 H32 117.9 2_567 . ?
C30 C32 H32 117.9 . . ?
H9A O9 H9B 109.5 . . ?
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 O5 1.958(2) . ?
Zn1 O3 2.042(2) . ?
Zn1 N1 2.0638(18) . ?
Zn1 N2 2.0933(19) . ?
Zn1 O4 2.403(2) . ?
Zn1 C10 2.554(2) . ?
O1 C3 1.373(3) . ?
O1 C1 1.415(4) . ?
O2 C2 1.378(3) . ?
O2 C1 1.423(3) . ?
O3 C10 1.264(3) . ?
O4 C10 1.240(3) . ?
O5 C20 1.256(4) . ?
O6 C20 1.225(4) . ?
O7 C12 1.372(3) . ?
O7 C11 1.420(4) . ?
O8 C13 1.369(3) . ?
O8 C11 1.415(4) . ?
N1 C21 1.337(3) . ?
N1 C22 1.343(3) . ?
N2 C28 1.333(3) . ?
N2 C27 1.345(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.361(4) . ?
C2 C3 1.371(3) . ?
C3 C4 1.362(3) . ?
C4 C5 1.398(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(4) . ?
C5 C8 1.466(3) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.317(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.487(3) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.366(3) . ?
C12 C13 1.375(4) . ?
C13 C14 1.364(4) . ?
C14 C15 1.392(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.407(3) . ?
C16 C18 1.457(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.318(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.484(3) . ?
C19 H19 0.9300 . ?
C21 C23 1.384(3) . ?
C21 H21 0.9300 . ?
C22 C24 1.372(3) . ?
C22 H22 0.9300 . ?
C23 C25 1.394(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.470(3) . ?
C26 C26 1.330(4) 2_656 ?
C26 H26 0.9300 . ?
C27 C31 1.359(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(4) . ?
C30 C32 1.488(4) . ?
C31 H31 0.9300 . ?
C32 C32 1.281(6) 2_567 ?
C32 H32 0.9300 . ?
O9 H9A 0.8500 . ?
O9 H9B 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
_geom_hbond_publ_flag
O9 H9A O4 0.85 2.11 2.956(4) 171.3 2_666 yes
O9 H9B O6 0.85 1.87 2.707(4) 167.3 . yes
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
C3 O1 C1 O2 -9.5(3) . . . . ?
C2 O2 C1 O1 8.7(3) . . . . ?
C1 O2 C2 C7 175.8(3) . . . . ?
C1 O2 C2 C3 -4.6(3) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
O2 C2 C3 C4 179.9(2) . . . . ?
C7 C2 C3 O1 178.3(3) . . . . ?
O2 C2 C3 O1 -1.3(3) . . . . ?
C1 O1 C3 C4 -174.6(3) . . . . ?
C1 O1 C3 C2 6.7(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
O1 C3 C4 C5 -178.4(2) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C8 -176.7(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C8 C5 C6 C7 176.4(3) . . . . ?
C3 C2 C7 C6 0.3(5) . . . . ?
O2 C2 C7 C6 179.8(3) . . . . ?
C5 C6 C7 C2 0.2(5) . . . . ?
C6 C5 C8 C9 0.3(4) . . . . ?
C4 C5 C8 C9 177.3(2) . . . . ?
C5 C8 C9 C10 -177.2(2) . . . . ?
Zn1 O4 C10 O3 0.5(2) . . . . ?
Zn1 O4 C10 C9 177.7(2) . . . . ?
Zn1 O3 C10 O4 -0.6(3) . . . . ?
Zn1 O3 C10 C9 -177.93(19) . . . . ?
C8 C9 C10 O4 11.1(4) . . . . ?
C8 C9 C10 O3 -171.5(2) . . . . ?
C8 C9 C10 Zn1 179.5(8) . . . . ?
C13 O8 C11 O7 3.7(3) . . . . ?
C12 O7 C11 O8 -4.0(3) . . . . ?
C11 O7 C12 C17 -176.7(3) . . . . ?
C11 O7 C12 C13 2.7(3) . . . . ?
C11 O8 C13 C14 177.1(3) . . . . ?
C11 O8 C13 C12 -2.1(3) . . . . ?
C17 C12 C13 C14 -0.2(4) . . . . ?
O7 C12 C13 C14 -179.6(3) . . . . ?
C17 C12 C13 O8 179.0(2) . . . . ?
O7 C12 C13 O8 -0.4(3) . . . . ?
O8 C13 C14 C15 -178.0(3) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C14 C15 C16 C18 178.4(3) . . . . ?
O7 C12 C17 C16 178.7(2) . . . . ?
C13 C12 C17 C16 -0.6(4) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
C18 C16 C17 C12 -177.5(2) . . . . ?
C15 C16 C18 C19 172.7(3) . . . . ?
C17 C16 C18 C19 -9.3(4) . . . . ?
C16 C18 C19 C20 179.6(2) . . . . ?
Zn1 O5 C20 O6 3.2(4) . . . . ?
Zn1 O5 C20 C19 -176.67(19) . . . . ?
C18 C19 C20 O6 168.9(3) . . . . ?
C18 C19 C20 O5 -11.3(4) . . . . ?
C22 N1 C21 C23 -0.7(3) . . . . ?
Zn1 N1 C21 C23 171.39(18) . . . . ?
C21 N1 C22 C24 1.5(3) . . . . ?
Zn1 N1 C22 C24 -171.06(18) . . . . ?
N1 C21 C23 C25 -0.4(4) . . . . ?
N1 C22 C24 C25 -0.9(4) . . . . ?
C22 C24 C25 C23 -0.3(3) . . . . ?
C22 C24 C25 C26 179.8(2) . . . . ?
C21 C23 C25 C24 0.9(3) . . . . ?
C21 C23 C25 C26 -179.1(2) . . . . ?
C24 C25 C26 C26 7.0(4) . . . 2_656 ?
C23 C25 C26 C26 -173.0(3) . . . 2_656 ?
C28 N2 C27 C31 1.8(4) . . . . ?
Zn1 N2 C27 C31 -179.4(2) . . . . ?
C27 N2 C28 C29 -1.6(3) . . . . ?
Zn1 N2 C28 C29 179.69(18) . . . . ?
N2 C28 C29 C30 -0.3(4) . . . . ?
C28 C29 C30 C31 1.9(4) . . . . ?
C28 C29 C30 C32 -176.7(2) . . . . ?
N2 C27 C31 C30 -0.2(5) . . . . ?
C29 C30 C31 C27 -1.6(4) . . . . ?
C32 C30 C31 C27 177.1(3) . . . . ?
C31 C30 C32 C32 -169.3(4) . . . 2_567 ?
C29 C30 C32 C32 9.3(6) . . . 2_567 ?
