#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:54:29 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704160.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_7704160
loop_
_publ_author_name
'Xu, Hao'
'Zeng, Xianghua'
'Pan, Wei'
'Zhang, Junyong'
'Cao, Yangzheng'
'Guo, Haiyang'
'Xie, Jingli'
_publ_section_title
;
 Structural diversity of metal-organic frameworks based on a chalcone
 dicarboxylic acid ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5783
_journal_page_last               5786
_journal_paper_doi               10.1039/d0dt00654h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C22 H18 O6 Zn'
_chemical_formula_sum            'C22 H18 O6 Zn'
_chemical_formula_weight         443.73
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-19 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.267(4)
_cell_angle_beta                 99.849(4)
_cell_angle_gamma                98.211(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9824(3)
_cell_length_b                   11.4997(5)
_cell_length_c                   14.2042(7)
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.0990
_cell_measurement_theta_min      4.0260
_cell_volume                     905.26(8)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00   66.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -19.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   63.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -33.00   55.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega  -33.00   55.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  109.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   -4.00   76.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
 10 omega   24.00   96.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827 -135.0000   96.0000 72

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00  146.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
 12 omega   87.00  178.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00  126.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -135.0000   96.0000 86

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  110.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   91.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  135.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  110.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   98.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   98.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00   98.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  110.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 22 omega   41.00  126.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega   70.00  178.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 24 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 25 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
 26 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega   20.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 28 omega   10.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   18.00  106.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   38.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 30 omega   20.00  104.00   1.0000    1.0050
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 31 omega   87.00  130.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 32 omega   70.00  178.00   1.0000    4.0150
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   60.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0000390000
_diffrn_orient_matrix_UB_12      0.1271157000
_diffrn_orient_matrix_UB_13      0.0735731000
_diffrn_orient_matrix_UB_21      -0.0749836000
_diffrn_orient_matrix_UB_22      0.0471788000
_diffrn_orient_matrix_UB_23      -0.0895210000
_diffrn_orient_matrix_UB_31      -0.2561000000
_diffrn_orient_matrix_UB_32      -0.0437708000
_diffrn_orient_matrix_UB_33      -0.0006222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.404
_diffrn_reflns_theta_min         4.089
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61158
_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_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0399
_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)+(0.0632P)²+0.4472P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3094
_reflns_number_total             3489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00654h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7704160--7704162.cif.'
_cod_original_cell_volume        905.25(8)
_cod_database_code               7704160
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Zn C H O N'
_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 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C6(H6), C17(H17), C7(H7), C21(H21), C18(H18), C15(H15),
 C4(H4), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.74519(6) 0.42875(3) 0.36897(2) 0.03239(13) Uani 1 1 d . . . . .
O1 O 0.8011(3) 0.31445(16) 0.44514(13) 0.0352(4) Uani 1 1 d . . . . .
O4 O 0.7016(4) 0.48879(18) 0.24971(14) 0.0423(5) Uani 1 1 d . . . . .
O3 O 1.0737(4) 0.5155(2) 0.31140(14) 0.0480(5) Uani 1 1 d . . . . .
O2 O 0.8292(3) 0.59332(15) 0.48724(13) 0.0344(4) Uani 1 1 d . . . . .
O1W O 0.3980(3) 0.3892(2) 0.35737(15) 0.0397(4) Uani 1 1 d . . . . .
O5 O 1.2044(3) -0.23509(18) 0.76623(14) 0.0391(4) Uani 1 1 d . . . . .
C22 C 0.9097(5) -0.4727(2) 1.24933(18) 0.0358(6) Uani 1 1 d . . . . .
C1 C 0.9944(4) 0.3242(2) 0.50127(17) 0.0295(5) Uani 1 1 d . . . . .
C19 C 0.9564(5) -0.4111(2) 1.17238(18) 0.0322(5) Uani 1 1 d . . . . .
C16 C 1.0354(4) -0.3102(2) 1.02027(18) 0.0311(5) Uani 1 1 d . . . . .
C5 C 1.0617(4) 0.0538(2) 0.65515(18) 0.0315(5) Uani 1 1 d . . . . .
C3 C 0.8234(4) 0.1467(2) 0.55380(18) 0.0321(5) Uani 1 1 d . . . . .
H3 H 0.6782 0.1495 0.5195 0.038 Uiso 1 1 calc R . . . .
C20 C 1.1794(5) -0.3593(3) 1.1716(2) 0.0389(6) Uani 1 1 d . . . . .
H20 H 1.3033 -0.3583 1.2215 0.047 Uiso 1 1 calc R . . . .
C2 C 1.0177(4) 0.2304(2) 0.55530(17) 0.0286(5) Uani 1 1 d . . . . .
C6 C 1.2558(4) 0.1374(2) 0.6548(2) 0.0344(5) Uani 1 1 d . . . . .
H6 H 1.4019 0.1336 0.6876 0.041 Uiso 1 1 calc R . . . .
C14 C 1.0522(4) -0.1846(2) 0.79744(18) 0.0296(5) Uani 1 1 d . . . . .
C13 C 0.9578(4) -0.2126(2) 0.88162(17) 0.0298(5) Uani 1 1 d . . . . .
C17 C 0.8130(5) -0.3610(3) 1.0227(2) 0.0384(6) Uani 1 1 d . . . . .
H17 H 0.6886 -0.3619 0.9731 0.046 Uiso 1 1 calc R . . . .
C7 C 1.2337(4) 0.2252(2) 0.60658(19) 0.0326(5) Uani 1 1 d . . . . .
H7 H 1.3642 0.2813 0.6084 0.039 Uiso 1 1 calc R . . . .
C21 C 1.2179(5) -0.3089(3) 1.0963(2) 0.0384(6) Uani 1 1 d . . . . .
H21 H 1.3681 -0.2736 1.0967 0.046 Uiso 1 1 calc R . . . .
C18 C 0.7735(5) -0.4105(3) 1.0983(2) 0.0376(6) Uani 1 1 d . . . . .
H18 H 0.6230 -0.4436 1.0992 0.045 Uiso 1 1 calc R . . . .
C15 C 1.0869(5) -0.2672(2) 0.93611(18) 0.0321(5) Uani 1 1 d . . . . .
H15 H 1.2267 -0.2795 0.9188 0.039 Uiso 1 1 calc R . . . .
C4 C 0.8449(4) 0.0594(2) 0.60299(19) 0.0326(5) Uani 1 1 d . . . . .
H4 H 0.7140 0.0039 0.6014 0.039 Uiso 1 1 calc R . . . .
C9 C 0.9623(4) -0.0912(2) 0.75419(18) 0.0307(5) Uani 1 1 d . . . . .
C8 C 1.0985(4) -0.0405(2) 0.70453(19) 0.0335(5) Uani 1 1 d . . . . .
H8 H 1.2356 -0.0691 0.7007 0.040 Uiso 1 1 calc R . . . .
C10 C 0.7374(5) -0.0575(3) 0.7746(2) 0.0376(6) Uani 1 1 d . . . . .
H10A H 0.6093 -0.1190 0.7274 0.045 Uiso 1 1 calc R . . . .
H10B H 0.7272 0.0218 0.7645 0.045 Uiso 1 1 calc R . . . .
C12 C 0.7362(5) -0.1729(3) 0.9009(2) 0.0372(6) Uani 1 1 d . . . . .
H12A H 0.7290 -0.1648 0.9700 0.045 Uiso 1 1 calc R . . . .
H12B H 0.6055 -0.2361 0.8576 0.045 Uiso 1 1 calc R . . . .
C11 C 0.7181(5) -0.0502(3) 0.8816(2) 0.0406(6) Uani 1 1 d . . . . .
H11A H 0.5708 -0.0295 0.8922 0.049 Uiso 1 1 calc R . . . .
H11B H 0.8406 0.0147 0.9290 0.049 Uiso 1 1 calc R . . . .
H1WA H 0.348(7) 0.385(4) 0.403(3) 0.062(12) Uiso 1 1 d . . . . .
H1WB H 0.317(7) 0.432(4) 0.330(3) 0.058(11) Uiso 1 1 d . . . . .
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'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
O1 Zn1 O4 157.69(8) . . ?
O1 Zn1 O3 116.62(7) . . ?
O1 Zn1 O2 99.11(7) . . ?
O1 Zn1 O1W 92.49(8) . . ?
O1 Zn1 C22 142.18(9) . 1_564 ?
O4 Zn1 O3 58.17(8) . . ?
O4 Zn1 O2 101.93(7) . . ?
O4 Zn1 O1W 91.39(8) . . ?
O4 Zn1 C22 29.20(9) . 1_564 ?
O3 Zn1 C22 28.99(8) . 1_564 ?
O2 Zn1 O3 85.84(7) . . ?
O2 Zn1 C22 93.60(7) . 1_564 ?
O1W Zn1 O3 149.44(7) . . ?
O1W Zn1 O2 99.22(8) . . ?
O1W Zn1 C22 120.49(9) . 1_564 ?
C1 O1 Zn1 122.36(15) . . ?
C22 O4 Zn1 100.44(16) 1_564 . ?
C22 O3 Zn1 79.96(16) 1_564 . ?
C1 O2 Zn1 122.00(15) 2_766 . ?
Zn1 O1W H1WA 121(3) . . ?
Zn1 O1W H1WB 116(3) . . ?
H1WA O1W H1WB 106(4) . . ?
O4 C22 Zn1 50.37(12) 1_546 1_546 ?
O4 C22 C19 118.1(2) 1_546 . ?
O3 C22 Zn1 71.05(14) 1_546 1_546 ?
O3 C22 O4 121.4(2) 1_546 1_546 ?
O3 C22 C19 120.5(3) 1_546 . ?
C19 C22 Zn1 168.1(2) . 1_546 ?
O1 C1 O2 123.9(2) . 2_766 ?
O1 C1 C2 117.7(2) . . ?
O2 C1 C2 118.4(2) 2_766 . ?
C20 C19 C22 121.4(2) . . ?
C20 C19 C18 119.3(2) . . ?
C18 C19 C22 119.3(2) . . ?
C17 C16 C21 118.2(2) . . ?
C17 C16 C15 122.4(2) . . ?
C21 C16 C15 119.2(2) . . ?
C6 C5 C8 118.1(2) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C8 123.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C3 C2 C1 120.4(2) . . ?
C7 C2 C1 120.3(2) . . ?
C7 C2 C3 119.3(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
O5 C14 C13 120.6(2) . . ?
O5 C14 C9 120.6(2) . . ?
C9 C14 C13 118.8(2) . . ?
C14 C13 C12 118.4(2) . . ?
C15 C13 C14 115.8(2) . . ?
C15 C13 C12 125.8(2) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.8 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C16 C15 H15 115.9 . . ?
C13 C15 C16 128.2(2) . . ?
C13 C15 H15 115.9 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C14 C9 C10 118.1(2) . . ?
C8 C9 C14 115.9(2) . . ?
C8 C9 C10 125.9(2) . . ?
C5 C8 H8 115.5 . . ?
C9 C8 C5 129.0(2) . . ?
C9 C8 H8 115.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.4(2) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C13 C12 C11 112.0(2) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C10 C11 C12 111.0(2) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
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 O1 1.9516(16) . ?
Zn1 O4 1.9924(18) . ?
Zn1 O3 2.444(2) . ?
Zn1 O2 2.0773(18) . ?
Zn1 O1W 2.029(2) . ?
Zn1 C22 2.544(2) 1_564 ?
O1 C1 1.258(3) . ?
O4 C22 1.262(4) 1_564 ?
O3 C22 1.252(3) 1_564 ?
O2 C1 1.268(3) 2_766 ?
O1W H1WA 0.77(4) . ?
O1W H1WB 0.86(4) . ?
O5 C14 1.228(3) . ?
C22 Zn1 2.544(2) 1_546 ?
C22 O4 1.262(4) 1_546 ?
C22 O3 1.252(3) 1_546 ?
C22 C19 1.502(3) . ?
C1 O2 1.268(3) 2_766 ?
C1 C2 1.497(3) . ?
C19 C20 1.384(4) . ?
C19 C18 1.385(4) . ?
C16 C17 1.385(4) . ?
C16 C21 1.394(4) . ?
C16 C15 1.478(3) . ?
C5 C6 1.399(3) . ?
C5 C4 1.399(4) . ?
C5 C8 1.470(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.393(3) . ?
C3 C4 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C2 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(3) . ?
C14 C13 1.499(3) . ?
C14 C9 1.497(3) . ?
C13 C15 1.340(3) . ?
C13 C12 1.506(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C7 H7 0.9300 . ?
C21 H21 0.9300 . ?
C18 H18 0.9300 . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C9 C8 1.338(3) . ?
C9 C10 1.505(4) . ?
C8 H8 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.524(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.525(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
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
Zn1 O1 C1 O2 -1.1(3) . . . 2_766 ?
Zn1 O1 C1 C2 -179.43(15) . . . . ?
Zn1 C22 C19 C20 162.2(7) 1_546 . . . ?
Zn1 C22 C19 C18 -20.5(10) 1_546 . . . ?
O1 C1 C2 C3 -8.6(3) . . . . ?
O1 C1 C2 C7 170.7(2) . . . . ?
O4 C22 C19 C20 175.7(2) 1_546 . . . ?
O4 C22 C19 C18 -7.0(4) 1_546 . . . ?
O3 C22 C19 C20 -3.9(4) 1_546 . . . ?
O3 C22 C19 C18 173.4(2) 1_546 . . . ?
O2 C1 C2 C3 173.0(2) 2_766 . . . ?
O2 C1 C2 C7 -7.7(3) 2_766 . . . ?
O5 C14 C13 C15 17.0(3) . . . . ?
O5 C14 C13 C12 -165.8(2) . . . . ?
O5 C14 C9 C8 -19.1(4) . . . . ?
O5 C14 C9 C10 164.2(2) . . . . ?
C22 C19 C20 C21 176.6(2) . . . . ?
C22 C19 C18 C17 -176.1(2) . . . . ?
C1 C2 C7 C6 -178.8(2) . . . . ?
C19 C20 C21 C16 -0.6(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C5 C6 C7 C2 -1.5(4) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C20 C19 C18 C17 1.3(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C6 C5 C4 C3 -1.0(4) . . . . ?
C6 C5 C8 C9 147.0(3) . . . . ?
C14 C13 C15 C16 -177.3(2) . . . . ?
C14 C13 C12 C11 -35.5(3) . . . . ?
C14 C9 C8 C5 -179.1(2) . . . . ?
C14 C9 C10 C11 38.6(3) . . . . ?
C13 C14 C9 C8 159.1(2) . . . . ?
C13 C14 C9 C10 -17.6(3) . . . . ?
C13 C12 C11 C10 56.9(3) . . . . ?
C17 C16 C21 C20 1.3(4) . . . . ?
C17 C16 C15 C13 35.7(4) . . . . ?
C21 C16 C17 C18 -0.7(4) . . . . ?
C21 C16 C15 C13 -149.4(3) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C15 C16 C17 C18 174.2(3) . . . . ?
C15 C16 C21 C20 -173.8(3) . . . . ?
C15 C13 C12 C11 141.4(3) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C4 C5 C8 C9 -37.3(4) . . . . ?
C4 C3 C2 C1 179.5(2) . . . . ?
C4 C3 C2 C7 0.1(4) . . . . ?
C9 C14 C13 C15 -161.3(2) . . . . ?
C9 C14 C13 C12 16.0(3) . . . . ?
C9 C10 C11 C12 -58.4(3) . . . . ?
C8 C5 C6 C7 177.6(2) . . . . ?
C8 C5 C4 C3 -176.7(2) . . . . ?
C8 C9 C10 C11 -137.8(3) . . . . ?
C10 C9 C8 C5 -2.7(5) . . . . ?
C12 C13 C15 C16 5.7(4) . . . . ?
