#------------------------------------------------------------------------------
#$Date: 2021-07-16 07:38:28 +0300 (Fri, 16 Jul 2021) $
#$Revision: 267583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243233.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_7243233
loop_
_publ_author_name
'Zhao, Guozheng'
'Liu, Jinjian'
_publ_section_title
;
 The modulation effect of pi--pi interactions on the electronic and
 photochromic properties of viologen complexes containing
 N,N′-bis(carboxyethyl)-4,4′-bipyridinium
;
_journal_issue                   40
_journal_name_full               'RSC Advances'
_journal_page_first              24500
_journal_page_last               24507
_journal_paper_doi               10.1039/D1RA02469H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'H12 O6 Zn, C14 H12 N2 O4, C8 H4 O4, 3(H2 O)'
_chemical_formula_sum            'C22 H34 N2 O17 Zn'
_chemical_formula_weight         663.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-22 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                99.701(4)
_cell_angle_beta                 105.305(4)
_cell_angle_gamma                99.451(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6374(3)
_cell_length_b                   14.0781(7)
_cell_length_c                   14.1339(8)
_cell_measurement_reflns_used    4895
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      72.2390
_cell_measurement_theta_min      7.1740
_cell_volume                     1409.59(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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      273(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  21.00   1.00    1.00    --    0.00  77.00 120.00   47
  2  ω     44.00  69.00   1.00    1.00    --    0.00  57.00-120.00   25
  3  ω    -12.00  26.00   1.00    1.00    --    0.00  57.00-120.00   38
  4  ω     33.00  67.00   1.00    1.00    --    0.00  77.00 120.00   34
  5  ω    -77.00 -51.00   1.00    1.00    --    0.00 178.00-120.00   26
  6  ω     25.00 118.00   1.00    1.00    --   55.26  77.00 -60.00   93
  7  ω     13.00  70.00   1.00    1.00    --   55.26 -57.00  60.00   57
  8  ω     68.00 115.00   1.00    1.00    --   55.26  57.00 -90.00   47
  9  ω    -17.00  74.00   1.00    1.00    --   55.26 -38.00 150.00   91
 10  ω      7.00  71.00   1.00    1.00    --   55.26 -57.00 -30.00   64
 11  ω     47.00 110.00   1.00    1.00    --   55.26-125.00-120.00   63
 12  ω      8.00  70.00   1.00    1.00    --   55.26 -19.00 -30.00   62
 13  ω     68.00 107.00   1.00    5.00    --  110.51-111.00 -90.00   39
 14  ω     39.00  64.00   1.00    5.00    --  110.51-111.00-150.00   25
 15  ω     45.00 133.00   1.00    5.00    --  110.51 -38.00-120.00   88
 16  ω     64.00 132.00   1.00    5.00    --  110.51 -50.00 -60.00   68
 17  ω    104.00 150.00   1.00    5.00    --  110.51 178.00-120.00   46
 18  ω     90.00 170.00   1.00    5.00    --  110.51  50.00-180.00   80
 19  ω     91.00 140.00   1.00    5.00    --  110.51  64.00 -90.00   49
 20  ω     42.00 130.00   1.00    5.00    --  110.51 -92.00 -30.00   88
 21  ω     49.00  79.00   1.00    5.00    --  110.51 -77.00-180.00   30
 22  ω    108.00 134.00   1.00    5.00    --  110.51 -77.00-180.00   26
 23  ω     80.00 178.00   1.00    5.00    --  110.51  25.00-120.00   98
 24  ω     86.00 159.00   1.00    5.00    --  110.51  25.00 150.00   73
 25  ω     57.00 127.00   1.00    5.00    --  110.51 -50.00  30.00   70
 26  ω     73.00 104.00   1.00    5.00    --  110.51-111.00-150.00   31
 27  ω     42.00  93.00   1.00    5.00    --  110.51 -50.00-180.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0114391000
_diffrn_orient_matrix_UB_12      -0.0478343000
_diffrn_orient_matrix_UB_13      0.0891441000
_diffrn_orient_matrix_UB_21      -0.1022113000
_diffrn_orient_matrix_UB_22      -0.0992694000
_diffrn_orient_matrix_UB_23      -0.0739329000
_diffrn_orient_matrix_UB_31      0.1880729000
_diffrn_orient_matrix_UB_32      -0.0283914000
_diffrn_orient_matrix_UB_33      0.0048665000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9194
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.340
_diffrn_reflns_theta_min         4.110
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0498
_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)+(0.0866P)²+0.5403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5028
_reflns_number_total             5434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra02469h2.cif
_cod_data_source_block           liujj0421f
_cod_original_cell_volume        1409.58(12)
_cod_database_code               7243233
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Br Zn'
_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_max   0.695
_shelx_estimated_absorpt_t_min   0.508
_reflns_odcompleteness_completeness 99.88
_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
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O15(H15A,H15B), O17(H17A,H17B), O16(H16A,H16B)
2.b Rotating group:
 O7(H7A,H7B), O5(H5A,H5B), O8(H8A,H8B), O10(H10A,H10B), O9(H9A,H9B), O6(H6A,H6B)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C19(H19), C20(H20), C18(H18), C17(H17), C9(H9), C11(H11),
 C5(H5), C10(H10), C4(H4), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.763
_oxdiff_exptl_absorpt_empirical_full_min 0.611
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 0.89256(4) 0.41519(2) 0.25013(2) 0.02883(13) Uani 1 1 d . . . . .
O7 O 0.8098(2) 0.28687(12) 0.13474(13) 0.0334(3) Uani 1 1 d . . . . .
H7A H 0.7581 0.2359 0.1541 0.050 Uiso 1 1 d GR . . . .
H7B H 0.9054 0.2719 0.1167 0.050 Uiso 1 1 d GR . . . .
O5 O 0.9055(3) 0.33717(14) 0.36371(15) 0.0498(5) Uani 1 1 d . . . . .
H5A H 1.0212 0.3419 0.3991 0.075 Uiso 1 1 d GR . . . .
H5B H 0.8547 0.2742 0.3385 0.075 Uiso 1 1 d GR . . . .
O8 O 1.1638(3) 0.4201(2) 0.25535(18) 0.0659(8) Uani 1 1 d . . . . .
H8A H 1.2396 0.4653 0.3073 0.099 Uiso 1 1 d GR . . . .
H8B H 1.1858 0.4346 0.2007 0.099 Uiso 1 1 d GR . . . .
O2 O -0.0836(3) -0.22418(14) -0.05384(14) 0.0385(4) Uani 1 1 d . . . . .
O12 O 0.1510(3) 0.71257(13) 0.31812(15) 0.0428(4) Uani 1 1 d . . . . .
O14 O 0.7358(3) 1.14598(14) 0.31061(16) 0.0478(5) Uani 1 1 d . . . . .
O1 O -0.2875(3) -0.36905(14) -0.09501(14) 0.0427(4) Uani 1 1 d . . . . .
O10 O 0.9868(3) 0.54547(12) 0.36101(14) 0.0397(4) Uani 1 1 d . . . . .
H10A H 0.9021 0.5567 0.3918 0.060 Uiso 1 1 d GR . . . .
H10B H 1.0139 0.5977 0.3355 0.060 Uiso 1 1 d GR . . . .
O13 O 0.5851(3) 1.12472(13) 0.14820(15) 0.0432(4) Uani 1 1 d . . . . .
O9 O 0.8450(3) 0.50078(15) 0.14288(15) 0.0545(6) Uani 1 1 d . . . . .
H9A H 0.8076 0.4638 0.0820 0.082 Uiso 1 1 d GR . . . .
H9B H 0.9464 0.5434 0.1489 0.082 Uiso 1 1 d GR . . . .
O3 O 0.2288(2) 0.39375(15) 0.52364(14) 0.0427(4) Uani 1 1 d . . . . .
O4 O 0.4980(3) 0.49424(15) 0.61597(15) 0.0444(4) Uani 1 1 d . . . . .
O11 O 0.1000(4) 0.66017(16) 0.15451(17) 0.0616(7) Uani 1 1 d . . . . .
N1 N -0.2217(3) -0.15202(15) 0.09605(15) 0.0311(4) Uani 1 1 d . . . . .
O15 O 0.1315(4) 0.85859(19) 0.47766(18) 0.0623(6) Uani 1 1 d . . . . .
H15A H 0.1439 0.8110 0.4360 0.093 Uiso 1 1 d G . . . .
H15B H 0.1639 0.8479 0.5366 0.093 Uiso 1 1 d G . . . .
N2 N 0.3908(3) 0.25694(15) 0.44566(16) 0.0340(4) Uani 1 1 d . . . . .
O17 O 0.6398(5) 0.6565(2) 0.2443(3) 0.0896(10) Uani 1 1 d . . . . .
H17A H 0.7349 0.6366 0.2358 0.134 Uiso 1 1 d G . . . .
H17B H 0.5452 0.6278 0.1942 0.134 Uiso 1 1 d G . . . .
O16 O 0.3246(5) 0.5656(2) 0.0630(2) 0.0711(7) Uani 1 1 d . . . . .
H16A H 0.2974 0.5040 0.0607 0.107 Uiso 1 1 d G . . . .
H16B H 0.2386 0.5920 0.0757 0.107 Uiso 1 1 d G . . . .
C21 C 0.5135(3) 0.99721(16) 0.23053(18) 0.0293(4) Uani 1 1 d . . . . .
C7 C 0.0109(3) 0.01222(17) 0.23366(18) 0.0303(4) Uani 1 1 d . . . . .
C8 C 0.1423(3) 0.09810(16) 0.30753(18) 0.0302(4) Uani 1 1 d . . . . .
C3 C -0.1555(3) -0.15636(18) 0.19289(18) 0.0339(5) Uani 1 1 d . . . . .
H3 H -0.1882 -0.2148 0.2127 0.041 Uiso 1 1 calc R . . . .
C6 C -0.0402(4) -0.07538(17) 0.26277(18) 0.0341(5) Uani 1 1 d . . . . .
H6 H 0.0039 -0.0790 0.3297 0.041 Uiso 1 1 calc R . . . .
C19 C 0.4111(3) 0.92948(17) 0.14117(18) 0.0321(5) Uani 1 1 d . . . . .
H19 H 0.4116 0.9450 0.0798 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3018(3) 0.81605(16) 0.23390(18) 0.0306(5) Uani 1 1 d . . . . .
C1 C -0.2199(3) -0.28077(17) -0.04764(16) 0.0299(4) Uani 1 1 d . . . . .
C20 C 0.5115(3) 0.97199(18) 0.32162(19) 0.0352(5) Uani 1 1 d . . . . .
H20 H 0.5821 1.0154 0.3819 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4006(3) 0.41677(19) 0.55526(17) 0.0333(5) Uani 1 1 d . . . . .
C22 C 0.6202(3) 1.09736(16) 0.22937(19) 0.0316(5) Uani 1 1 d . . . . .
C18 C 0.3083(3) 0.83908(17) 0.14289(18) 0.0331(5) Uani 1 1 d . . . . .
H18 H 0.2434 0.7937 0.0828 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4053(3) 0.88292(18) 0.32303(18) 0.0348(5) Uani 1 1 d . . . . .
H17 H 0.4033 0.8677 0.3843 0.042 Uiso 1 1 calc R . . . .
C9 C 0.1604(4) 0.11128(19) 0.4098(2) 0.0390(5) Uani 1 1 d . . . . .
H9 H 0.0891 0.0653 0.4325 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2825(4) 0.1915(2) 0.47704(19) 0.0403(5) Uani 1 1 d . . . . .
H11 H 0.2907 0.2009 0.5449 0.048 Uiso 1 1 calc R . . . .
C5 C -0.0646(4) 0.01550(18) 0.13317(18) 0.0351(5) Uani 1 1 d . . . . .
H5 H -0.0365 0.0735 0.1118 0.042 Uiso 1 1 calc R . . . .
C15 C 0.1763(3) 0.72170(17) 0.23601(19) 0.0346(5) Uani 1 1 d . . . . .
C10 C 0.2540(4) 0.16829(18) 0.27750(19) 0.0380(5) Uani 1 1 d . . . . .
H10 H 0.2446 0.1624 0.2097 0.046 Uiso 1 1 calc R . . . .
C2 C -0.3312(3) -0.24222(19) 0.02049(19) 0.0372(5) Uani 1 1 d . . . . .
H2A H -0.4433 -0.2281 -0.0204 0.045 Uiso 1 1 calc R . . . .
H2B H -0.3680 -0.2929 0.0545 0.045 Uiso 1 1 calc R . . . .
C13 C 0.5138(3) 0.34485(19) 0.5199(2) 0.0387(5) Uani 1 1 d . . . . .
H13A H 0.5996 0.3782 0.4899 0.046 Uiso 1 1 calc R . . . .
H13B H 0.5863 0.3245 0.5773 0.046 Uiso 1 1 calc R . . . .
C4 C -0.1804(4) -0.06712(19) 0.06608(18) 0.0359(5) Uani 1 1 d . . . . .
H4 H -0.2311 -0.0646 -0.0007 0.043 Uiso 1 1 calc R . . . .
O6 O 0.6148(2) 0.40071(14) 0.24714(14) 0.0398(4) Uani 1 1 d . . . . .
H6A H 0.5482 0.4128 0.1918 0.060 Uiso 1 1 d GR . . . .
H6B H 0.6034 0.4461 0.2940 0.060 Uiso 1 1 d GR . . . .
C12 C 0.3780(4) 0.24603(18) 0.3480(2) 0.0382(5) Uani 1 1 d . . . . .
H12 H 0.4542 0.2918 0.3276 0.046 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 0.0181 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'
N N 0.0311 0.0180 '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
O5 Zn1 O7 93.72(7) . . ?
O5 Zn1 O10 88.41(8) . . ?
O5 Zn1 O9 170.96(10) . . ?
O5 Zn1 O6 83.20(9) . . ?
O8 Zn1 O7 89.84(8) . . ?
O8 Zn1 O5 93.57(11) . . ?
O8 Zn1 O10 87.45(8) . . ?
O8 Zn1 O9 94.69(12) . . ?
O8 Zn1 O6 176.10(10) . . ?
O10 Zn1 O7 176.65(7) . . ?
O10 Zn1 O9 88.30(8) . . ?
O10 Zn1 O6 94.63(7) . . ?
O9 Zn1 O7 89.96(8) . . ?
O9 Zn1 O6 88.68(9) . . ?
O6 Zn1 O7 88.19(7) . . ?
C3 N1 C2 119.7(2) . . ?
C3 N1 C4 120.7(2) . . ?
C4 N1 C2 119.4(2) . . ?
C11 N2 C13 118.7(2) . . ?
C12 N2 C11 120.7(2) . . ?
C12 N2 C13 120.5(2) . . ?
C19 C21 C20 118.6(2) . . ?
C19 C21 C22 121.0(2) . . ?
C20 C21 C22 120.4(2) . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 C5 118.0(2) . . ?
C5 C7 C8 121.6(2) . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 C10 117.6(2) . . ?
C10 C8 C7 121.2(2) . . ?
N1 C3 C6 120.6(2) . . ?
C3 C6 C7 120.1(2) . . ?
C18 C19 C21 120.6(2) . . ?
C18 C16 C15 120.6(2) . . ?
C17 C16 C18 119.1(2) . . ?
C17 C16 C15 120.3(2) . . ?
O2 C1 O1 127.4(2) . . ?
O2 C1 C2 119.2(2) . . ?
O1 C1 C2 113.3(2) . . ?
C17 C20 C21 120.6(2) . . ?
O3 C14 O4 126.8(2) . . ?
O3 C14 C13 119.3(2) . . ?
O4 C14 C13 113.9(2) . . ?
O14 C22 C21 116.8(2) . . ?
O13 C22 O14 125.6(2) . . ?
O13 C22 C21 117.5(2) . . ?
C19 C18 C16 120.3(2) . . ?
C20 C17 C16 120.7(2) . . ?
C11 C9 C8 120.3(2) . . ?
N2 C11 C9 120.5(2) . . ?
C4 C5 C7 119.8(2) . . ?
O12 C15 C16 117.8(2) . . ?
O11 C15 O12 124.7(2) . . ?
O11 C15 C16 117.4(2) . . ?
C12 C10 C8 119.9(2) . . ?
N1 C2 C1 111.63(19) . . ?
N2 C13 C14 111.1(2) . . ?
N1 C4 C5 120.7(2) . . ?
N2 C12 C10 120.9(2) . . ?
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 O7 2.1002(16) . ?
Zn1 O5 2.0830(19) . ?
Zn1 O8 2.043(2) . ?
Zn1 O10 2.0834(17) . ?
Zn1 O9 2.086(2) . ?
Zn1 O6 2.0861(17) . ?
O2 C1 1.235(3) . ?
O12 C15 1.250(3) . ?
O14 C22 1.252(3) . ?
O1 C1 1.259(3) . ?
O13 C22 1.248(3) . ?
O3 C14 1.236(3) . ?
O4 C14 1.249(3) . ?
O11 C15 1.249(3) . ?
N1 C3 1.344(3) . ?
N1 C2 1.475(3) . ?
N1 C4 1.351(3) . ?
N2 C11 1.345(4) . ?
N2 C13 1.475(3) . ?
N2 C12 1.339(4) . ?
C21 C19 1.394(3) . ?
C21 C20 1.395(3) . ?
C21 C22 1.513(3) . ?
C7 C8 1.477(3) . ?
C7 C6 1.393(3) . ?
C7 C5 1.397(3) . ?
C8 C9 1.392(4) . ?
C8 C10 1.393(3) . ?
C3 C6 1.372(3) . ?
C19 C18 1.389(3) . ?
C16 C18 1.390(3) . ?
C16 C17 1.389(3) . ?
C16 C15 1.514(3) . ?
C1 C2 1.533(3) . ?
C20 C17 1.383(3) . ?
C14 C13 1.539(3) . ?
C9 C11 1.369(4) . ?
C5 C4 1.372(4) . ?
C10 C12 1.371(4) . ?
