#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234880.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_7234880
loop_
_publ_author_name
'Kumar, Girijesh'
'Rani, Pooja'
'Sharma, Anjali'
'Husain, Ahmad'
'Kumar, Gulshan'
'Kaur, Harpreet'
'Bhasin, K.k'
_publ_section_title
;
 Selective recognition of Fe3+ and CrO42- ions using Zn(II) metallacycle
 and Cd(II) coordination polymer and their heterogeneous catalytic
 application
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01357A
_journal_year                    2019
_chemical_formula_moiety         'C48 H56 N14 O14 Zn2, N2 O6'
_chemical_formula_sum            'C48 H56 N16 O20 Zn2'
_chemical_formula_weight         1307.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-07
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.03 svn.r3662 for OlexSys, GUI svn.r5948)
;
_audit_update_record
;
2019-10-23 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                93.775(3)
_cell_angle_beta                 102.159(2)
_cell_angle_gamma                112.230(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3608(3)
_cell_length_b                   9.9545(4)
_cell_length_c                   17.4674(5)
_cell_measurement_reflns_used    12715
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.1730
_cell_measurement_theta_min      3.3270
_cell_volume                     1453.70(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -19.00   0.50    7.00    --   -9.95 110.00 152.00   52
  2  ω     -9.00  50.00   0.50    7.00    --   10.22-110.00  57.00  118
  3  ω    -73.00   3.00   0.50    7.00    --   -9.95 -57.00  60.00  152
  4  ω    -52.00 -13.00   0.50    7.00    --   -9.95 125.00-150.00   78
  5  ω    -35.00  -8.00   0.50    7.00    --   10.22 120.00 116.64   54
  6  ω    -54.00 -29.00   0.50    7.00    --   10.22 -77.00-150.00   50
  7  ω    -19.00  22.00   0.50    7.00    --   10.22 -77.00-150.00   82
  8  ω    -19.00   6.00   0.50    7.00    --   10.22 -99.00  90.00   50
  9  ω    -30.00  -5.00   0.50    7.00    --   10.22 121.00 -98.95   50
 10  ω     11.00  37.00   0.50    7.00    --   10.22 -99.00  90.00   52
 11  ω    -51.00  24.00   0.50    7.00    --   10.22 -38.00 120.00  150
 12  ω    -24.00   1.00   0.50    7.00    --   10.22 121.00 156.61   50
 13  ω    -14.00  75.00   0.50    7.00    --   10.22  77.00 -30.00  178
 14  ω    -60.00  21.00   0.50    7.00    --   10.22 -19.00-180.00  162
 15  ω    -54.00  13.00   0.50    7.00    --   10.22 -38.00 -90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000366000
_diffrn_orient_matrix_UB_12      -0.0673606000
_diffrn_orient_matrix_UB_13      0.0109691000
_diffrn_orient_matrix_UB_21      -0.0043454000
_diffrn_orient_matrix_UB_22      -0.0253179000
_diffrn_orient_matrix_UB_23      -0.0396878000
_diffrn_orient_matrix_UB_31      0.0845446000
_diffrn_orient_matrix_UB_32      0.0300684000
_diffrn_orient_matrix_UB_33      0.0087116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18354
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.337
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0433
_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)+(0.0584P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4422
_reflns_number_total             5702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01357a2.cif
_cod_data_source_block           1
_cod_database_code               7234880
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Zn C H N O'
_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   0.898
_shelx_estimated_absorpt_t_min   0.838
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C1(H1), C2(H2A), C3(H3A), C5(H5), C8(H8), C9(H9), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_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 1.427
_oxdiff_exptl_absorpt_empirical_full_min 0.753
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
Zn1 Zn 0.77817(3) 0.87421(3) 0.12842(2) 0.04271(13) Uani 1 1 d . .
O1 O 0.2005(4) 0.4416(2) 0.69906(14) 0.1126(10) Uani 1 1 d . .
O2 O 0.2258(3) 0.3819(2) 0.30260(13) 0.0796(7) Uani 1 1 d . .
O3 O 0.6666(2) 0.8745(2) 0.00932(10) 0.0566(5) Uani 1 1 d . .
O4 O 0.8128(2) 0.6684(2) 0.08819(11) 0.0637(5) Uani 1 1 d . .
O5 O 0.9873(2) 0.8782(2) 0.08307(13) 0.0685(6) Uani 1 1 d . .
O6 O 1.0211(2) 0.6807(2) 0.05094(12) 0.0665(6) Uani 1 1 d . .
O7 O 0.9130(2) 0.9024(2) 0.24281(10) 0.0542(5) Uani 1 1 d . .
N1 N 0.1821(2) 0.9056(2) 0.84891(11) 0.0408(5) Uani 1 1 d . .
N2 N 0.2344(3) 0.6782(2) 0.69420(12) 0.0512(6) Uani 1 1 d . .
H2 H 0.257295 0.746320 0.665355 0.061 Uiso 1 1 calc R U
N3 N 0.4140(2) 0.6128(2) 0.32208(12) 0.0469(5) Uani 1 1 d . .
H3 H 0.481319 0.686273 0.357320 0.056 Uiso 1 1 calc R U
N4 N 0.5671(2) 0.7372(2) 0.15231(11) 0.0408(5) Uani 1 1 d . .
N5 N 0.6540(2) 0.8823(2) -0.12043(12) 0.0486(5) Uani 1 1 d . .
N6 N 0.9423(3) 0.7406(3) 0.07343(12) 0.0506(5) Uani 1 1 d . .
N7 N 1.0995(3) 0.8929(3) 0.34349(14) 0.0571(6) Uani 1 1 d . .
C1 C 0.1564(3) 0.8163(3) 0.90374(14) 0.0454(6) Uani 1 1 d . .
H1 H 0.138787 0.849306 0.950507 0.055 Uiso 1 1 calc R U
C2 C 0.1554(3) 0.6783(3) 0.89279(15) 0.0510(7) Uani 1 1 d . .
H2A H 0.136113 0.619139 0.931704 0.061 Uiso 1 1 calc R U
C3 C 0.1828(3) 0.6264(3) 0.82454(15) 0.0490(6) Uani 1 1 d . .
H3A H 0.185867 0.534205 0.817569 0.059 Uiso 1 1 calc R U
C4 C 0.2057(3) 0.7158(3) 0.76631(14) 0.0411(6) Uani 1 1 d . .
C5 C 0.2021(3) 0.8528(3) 0.78143(14) 0.0434(6) Uani 1 1 d . .
H5 H 0.214338 0.911732 0.742093 0.052 Uiso 1 1 calc R U
C6 C 0.2306(4) 0.5481(3) 0.66445(17) 0.0627(8) Uani 1 1 d . .
C7 C 0.2627(3) 0.5391(3) 0.58437(16) 0.0536(7) Uani 1 1 d . .
C8 C 0.1723(5) 0.4129(3) 0.5298(2) 0.0903(12) Uani 1 1 d . .
H8 H 0.096813 0.333734 0.544294 0.108 Uiso 1 1 calc R U
C9 C 0.1922(4) 0.4026(3) 0.45456(19) 0.0795(10) Uani 1 1 d . .
H9 H 0.127646 0.317639 0.418189 0.095 Uiso 1 1 calc R U
C10 C 0.3060(3) 0.5157(3) 0.43183(15) 0.0456(6) Uani 1 1 d . .
C11 C 0.4012(3) 0.6398(3) 0.48766(15) 0.0482(6) Uani 1 1 d . .
H11 H 0.482452 0.715824 0.474479 0.058 Uiso 1 1 calc R U
C12 C 0.3773(3) 0.6523(3) 0.56268(15) 0.0514(7) Uani 1 1 d . .
H12 H 0.439480 0.738141 0.598764 0.062 Uiso 1 1 calc R U
C13 C 0.3129(3) 0.4966(3) 0.34751(16) 0.0488(6) Uani 1 1 d . .
C14 C 0.4165(3) 0.6216(3) 0.24208(14) 0.0402(6) Uani 1 1 d . .
C15 C 0.2841(3) 0.5459(3) 0.17917(15) 0.0504(7) Uani 1 1 d . .
H15 H 0.188027 0.483634 0.187875 0.060 Uiso 1 1 calc R U
C16 C 0.2987(3) 0.5653(3) 0.10366(16) 0.0550(7) Uani 1 1 d . .
H16 H 0.212454 0.513714 0.060394 0.066 Uiso 1 1 calc R U
C17 C 0.4393(3) 0.6600(3) 0.09177(15) 0.0493(6) Uani 1 1 d . .
H17 H 0.446750 0.671279 0.040141 0.059 Uiso 1 1 calc R U
C18 C 0.5547(3) 0.7151(3) 0.22544(14) 0.0399(6) Uani 1 1 d . .
H18 H 0.643896 0.765268 0.267549 0.048 Uiso 1 1 calc R U
C19 C 0.6066(4) 1.0037(4) -0.12125(18) 0.0718(9) Uani 1 1 d . .
H19A H 0.545748 0.999963 -0.082910 0.108 Uiso 1 1 calc R U
H19B H 0.542434 0.997883 -0.173096 0.108 Uiso 1 1 calc R U
H19C H 0.699778 1.094395 -0.108287 0.108 Uiso 1 1 calc R U
C20 C 0.6852(5) 0.8294(4) -0.19223(18) 0.0879(11) Uani 1 1 d . .
H20A H 0.728256 0.757000 -0.181568 0.132 Uiso 1 1 calc R U
H20B H 0.760596 0.910164 -0.209162 0.132 Uiso 1 1 calc R U
H20C H 0.587514 0.786104 -0.233283 0.132 Uiso 1 1 calc R U
C21 C 0.6848(3) 0.8320(3) -0.05532(17) 0.0590(7) Uani 1 1 d . .
H21 H 0.723512 0.758726 -0.056833 0.071 Uiso 1 1 calc R U
C22 C 1.0041(3) 0.8480(3) 0.27389(17) 0.0547(7) Uani 1 1 d . .
H22 H 1.003752 0.766684 0.244250 0.066 Uiso 1 1 calc R U
C23 C 1.1991(5) 0.8186(6) 0.3775(3) 0.1168(16) Uani 1 1 d . .
H23A H 1.171387 0.785053 0.424778 0.175 Uiso 1 1 calc R U
H23B H 1.309239 0.885746 0.390395 0.175 Uiso 1 1 calc R U
H23C H 1.182312 0.736056 0.339807 0.175 Uiso 1 1 calc R U
C24 C 1.1064(6) 1.0168(5) 0.3920(2) 0.145(2) Uani 1 1 d . .
H24A H 1.066406 1.075086 0.359253 0.218 Uiso 1 1 calc R U
H24B H 1.214934 1.075032 0.420720 0.218 Uiso 1 1 calc R U
H24C H 1.042342 0.983941 0.428847 0.218 Uiso 1 1 calc R U
O8 O 0.2080(2) 0.8847(2) 0.58620(12) 0.0706(6) Uani 1 1 d . .
O9 O 0.3312(3) 1.1153(2) 0.58312(12) 0.0888(8) Uani 1 1 d . .
O10 O 0.4401(3) 1.0067(2) 0.66394(14) 0.0800(6) Uani 1 1 d . .
N8 N 0.3280(3) 1.0017(3) 0.61030(14) 0.0590(6) Uani 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 0.0033 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
O3 Zn1 O4 89.81(7) . .
O3 Zn1 O5 86.32(7) . .
O5 Zn1 O4 56.12(7) . .
O7 Zn1 O3 171.56(7) . .
O7 Zn1 O4 93.57(7) . .
O7 Zn1 O5 89.15(7) . .
O7 Zn1 N1 86.90(7) . 2_676
O7 Zn1 N4 93.88(7) . .
N1 Zn1 O3 87.28(7) 2_676 .
N1 Zn1 O4 159.91(8) 2_676 .
N1 Zn1 O5 103.83(8) 2_676 .
N1 Zn1 N4 112.06(8) 2_676 .
N4 Zn1 O3 93.96(7) . .
N4 Zn1 O4 87.97(7) . .
N4 Zn1 O5 144.09(8) . .
C21 O3 Zn1 131.97(18) . .
N6 O4 Zn1 93.03(15) . .
N6 O5 Zn1 94.13(15) . .
C22 O7 Zn1 133.19(19) . .
C1 N1 Zn1 122.56(16) . 2_676
C5 N1 Zn1 119.59(16) . 2_676
C5 N1 C1 117.3(2) . .
C4 N2 H2 116.1 . .
C6 N2 H2 116.1 . .
C6 N2 C4 127.8(2) . .
C13 N3 H3 117.6 . .
C13 N3 C14 124.7(2) . .
C14 N3 H3 117.6 . .
C17 N4 Zn1 119.39(16) . .
C18 N4 Zn1 122.81(15) . .
C18 N4 C17 117.7(2) . .
C19 N5 C20 118.2(2) . .
C21 N5 C19 120.7(2) . .
C21 N5 C20 120.6(3) . .
O4 N6 O5 116.7(2) . .
O6 N6 O4 121.5(2) . .
O6 N6 O5 121.9(2) . .
C22 N7 C23 122.7(3) . .
C22 N7 C24 120.0(3) . .
C24 N7 C23 117.2(3) . .
N1 C1 H1 119.0 . .
N1 C1 C2 122.1(2) . .
C2 C1 H1 119.0 . .
C1 C2 H2A 119.7 . .
C1 C2 C3 120.5(2) . .
C3 C2 H2A 119.7 . .
C2 C3 H3A 120.9 . .
C2 C3 C4 118.2(2) . .
C4 C3 H3A 120.9 . .
C3 C4 N2 124.7(2) . .
C5 C4 N2 117.7(2) . .
C5 C4 C3 117.6(2) . .
N1 C5 C4 124.2(2) . .
N1 C5 H5 117.9 . .
C4 C5 H5 117.9 . .
O1 C6 N2 123.3(3) . .
O1 C6 C7 120.9(2) . .
N2 C6 C7 115.8(2) . .
C8 C7 C6 118.9(3) . .
C12 C7 C6 122.5(3) . .
C12 C7 C8 118.6(3) . .
C7 C8 H8 119.6 . .
C9 C8 C7 120.9(3) . .
C9 C8 H8 119.6 . .
C8 C9 H9 119.4 . .
C8 C9 C10 121.1(3) . .
C10 C9 H9 119.4 . .
C9 C10 C11 118.0(2) . .
C9 C10 C13 116.9(2) . .
C11 C10 C13 125.1(2) . .
C10 C11 H11 119.6 . .
C12 C11 C10 120.9(2) . .
C12 C11 H11 119.6 . .
C7 C12 C11 120.5(3) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
O2 C13 N3 121.7(2) . .
O2 C13 C10 120.6(2) . .
N3 C13 C10 117.7(2) . .
C15 C14 N3 123.1(2) . .
C18 C14 N3 118.7(2) . .
C18 C14 C15 118.1(2) . .
C14 C15 H15 120.9 . .
C16 C15 C14 118.2(2) . .
C16 C15 H15 120.9 . .
C15 C16 H16 119.8 . .
C17 C16 C15 120.3(2) . .
C17 C16 H16 119.8 . .
N4 C17 C16 122.1(2) . .
N4 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
N4 C18 C14 123.5(2) . .
N4 C18 H18 118.3 . .
C14 C18 H18 118.3 . .
N5 C19 H19A 109.5 . .
N5 C19 H19B 109.5 . .
N5 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N5 C20 H20A 109.5 . .
N5 C20 H20B 109.5 . .
N5 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 N5 124.8(3) . .
O3 C21 H21 117.6 . .
N5 C21 H21 117.6 . .
O7 C22 N7 125.9(3) . .
O7 C22 H22 117.0 . .
N7 C22 H22 117.0 . .
N7 C23 H23A 109.5 . .
N7 C23 H23B 109.5 . .
N7 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N7 C24 H24A 109.5 . .
N7 C24 H24B 109.5 . .
N7 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O8 N8 O9 119.9(3) . .
O10 N8 O8 119.7(3) . .
O10 N8 O9 120.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.1228(17) .
Zn1 O4 2.281(2) .
Zn1 O5 2.250(2) .
Zn1 O7 2.0641(17) .
Zn1 N1 2.076(2) 2_676
Zn1 N4 2.0789(19) .
O1 C6 1.224(3) .
O2 C13 1.222(3) .
O3 C21 1.247(3) .
O4 N6 1.245(3) .
O5 N6 1.259(3) .
O6 N6 1.215(3) .
O7 C22 1.228(3) .
N1 C1 1.346(3) .
N1 C5 1.336(3) .
N2 H2 0.8600 .
N2 C4 1.399(3) .
N2 C6 1.348(3) .
N3 H3 0.8600 .
N3 C13 1.359(3) .
N3 C14 1.410(3) .
N4 C17 1.343(3) .
N4 C18 1.332(3) .
N5 C19 1.436(4) .
N5 C20 1.456(3) .
N5 C21 1.294(3) .
N7 C22 1.283(3) .
N7 C23 1.454(4) .
N7 C24 1.422(4) .
C1 H1 0.9300 .
C1 C2 1.371(3) .
C2 H2A 0.9300 .
C2 C3 1.379(3) .
C3 H3A 0.9300 .
C3 C4 1.393(3) .
C4 C5 1.386(3) .
C5 H5 0.9300 .
C6 C7 1.495(4) .
C7 C8 1.379(4) .
C7 C12 1.370(4) .
C8 H8 0.9300 .
C8 C9 1.368(4) .
C9 H9 0.9300 .
C9 C10 1.375(4) .
C10 C11 1.383(3) .
C10 C13 1.491(3) .
C11 H11 0.9300 .
C11 C12 1.381(3) .
C12 H12 0.9300 .
C14 C15 1.386(3) .
C14 C18 1.381(3) .
C15 H15 0.9300 .
C15 C16 1.373(3) .
C16 H16 0.9300 .
C16 C17 1.366(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
O8 N8 1.242(3) .
O9 N8 1.248(3) .
O10 N8 1.234(3) .
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
N2 H2 O8 0.86 2.12 2.923(3) 155.6 . yes
N2 H2 O10 0.86 2.51 3.251(3) 144.4 . yes
N2 H2 N8 0.86 2.67 3.509(3) 164.5 . yes
N3 H3 O9 0.86 2.10 2.936(3) 164.5 2_676 yes
C1 H1 O6 0.93 2.63 3.252(3) 124.9 1_456 yes
C3 H3A O1 0.93 2.26 2.840(3) 119.7 . yes
C5 H5 O7 0.93 2.58 3.035(3) 110.7 2_676 yes
C15 H15 O2 0.93 2.33 2.810(3) 112.1 . yes
C16 H16 O6 0.93 2.61 3.525(3) 167.6 2_665 yes
C17 H17 O3 0.93 2.46 3.069(3) 122.7 . yes
C18 H18 O7 0.93 2.52 3.096(3) 120.7 . yes
C19 H19C O6 0.96 2.65 3.596(4) 168.8 2_775 yes
C20 H20A O2 0.96 2.65 3.209(4) 117.7 2_665 yes
C23 H23B O10 0.96 2.59 3.422(5) 144.7 2_776 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
Zn1 O3 C21 N5 -154.3(2) .
Zn1 O4 N6 O5 -2.6(2) .
Zn1 O4 N6 O6 177.4(2) .
Zn1 O5 N6 O4 2.6(2) .
Zn1 O5 N6 O6 -177.3(2) .
Zn1 O7 C22 N7 168.3(2) .
Zn1 N1 C1 C2 -169.48(18) 2_676
Zn1 N1 C5 C4 168.48(19) 2_676
Zn1 N4 C17 C16 178.2(2) .
Zn1 N4 C18 C14 -178.29(17) .
O1 C6 C7 C8 39.9(5) .
O1 C6 C7 C12 -141.0(3) .
N1 C1 C2 C3 0.7(4) .
N2 C4 C5 N1 -177.3(2) .
N2 C6 C7 C8 -139.0(3) .
N2 C6 C7 C12 40.1(4) .
N3 C14 C15 C16 178.4(2) .
N3 C14 C18 N4 -176.4(2) .
C1 N1 C5 C4 -3.3(3) .
C1 C2 C3 C4 -2.2(4) .
C2 C3 C4 N2 -180.0(2) .
C2 C3 C4 C5 1.1(4) .
C3 C4 C5 N1 1.8(4) .
C4 N2 C6 O1 -0.3(5) .
C4 N2 C6 C7 178.5(2) .
C5 N1 C1 C2 2.0(3) .
C6 N2 C4 C3 6.8(4) .
C6 N2 C4 C5 -174.3(3) .
C6 C7 C8 C9 176.8(3) .
C6 C7 C12 C11 -179.1(3) .
C7 C8 C9 C10 2.0(6) .
C8 C7 C12 C11 0.1(4) .
C8 C9 C10 C11 0.7(5) .
C8 C9 C10 C13 -177.2(3) .
C9 C10 C11 C12 -3.1(4) .
C9 C10 C13 O2 -3.5(4) .
C9 C10 C13 N3 173.8(3) .
C10 C11 C12 C7 2.7(4) .
C11 C10 C13 O2 178.7(3) .
C11 C10 C13 N3 -3.9(4) .
C12 C7 C8 C9 -2.4(5) .
C13 N3 C14 C15 26.2(4) .
C13 N3 C14 C18 -157.0(2) .
C13 C10 C11 C12 174.6(2) .
C14 N3 C13 O2 8.0(4) .
C14 N3 C13 C10 -169.3(2) .
C14 C15 C16 C17 -1.7(4) .
C15 C14 C18 N4 0.6(4) .
C15 C16 C17 N4 -0.2(4) .
C17 N4 C18 C14 -2.4(3) .
C18 N4 C17 C16 2.2(4) .
C18 C14 C15 C16 1.5(4) .
C19 N5 C21 O3 5.2(4) .
C20 N5 C21 O3 177.6(3) .
C23 N7 C22 O7 177.3(3) .
C24 N7 C22 O7 -0.1(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339102
