#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:06:11 +0300 (Fri, 05 May 2023) $
#$Revision: 283417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062352.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_7062352
loop_
_publ_author_name
'Rana, Love Karan'
'Kaur, Prabhjyot'
'Bavandsavadkouhi, Alborz'
'Selopal, Gurpreet Singh'
'Duong, Adam'
_publ_section_title
;
 Isostructural coordination polymers of the tethering naphthalene anchored
 bis(2-methylpyridinecarboxamide) ligand: single crystal, XPS, EDS and
 theoretical studies
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5477
_journal_page_last               5487
_journal_paper_doi               10.1039/D3NJ00038A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C36 H48 N8 O6 Zn, 2(Cl O4)'
_chemical_formula_sum            'C36 H48 Cl2 N8 O14 Zn'
_chemical_formula_weight         953.09
_chemical_name_systematic        Zn-26N3
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-16
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                95.177(4)
_cell_angle_beta                 106.101(4)
_cell_angle_gamma                103.357(4)
_cell_formula_units_Z            1
_cell_length_a                   9.1957(4)
_cell_length_b                   10.9757(6)
_cell_length_c                   11.4963(4)
_cell_measurement_reflns_used    4105
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.7300
_cell_measurement_theta_min      4.1710
_cell_volume                     1069.76(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0715
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  11.00   1.00   15.00    --  -36.60  35.00  -8.00   52
  2  ω   -106.00 -19.00   1.00   15.00    --  -36.60 -35.00-165.00   87
  3  ω    -13.00  12.00   1.00   15.00    --   36.60 -35.00-165.00   25
  4  ω     18.00  93.00   1.00   15.00    --   36.60  35.00  -8.00   75
  5  ω    103.00 177.00   1.00   22.00    --  107.46  35.00  -8.00   74
  6  ω     59.00 127.00   1.00   22.00    --  107.46 -35.00-165.00   68
  7  ω    -55.00  32.00   1.00   15.00    --  -36.60  38.00 120.00   87
  8  ω     24.00  59.00   1.00   15.00    --   36.60  57.00-150.00   35
  9  ω    -21.00  46.00   1.00   15.00    --   36.60 -77.00   0.00   67
 10  ω     40.00  90.00   1.00   15.00    --   36.60-125.00 -60.00   50
 11  ω     22.00  51.00   1.00   15.00    --   36.60  57.00-180.00   29
 12  ω     38.00  70.00   1.00   15.00    --   36.60 -99.00  90.00   32
 13  ω     96.00 129.00   1.00   22.00    --  107.46 -30.00   0.00   33
 14  ω     39.00  86.00   1.00   22.00    --  107.46 -30.00  90.00   47
 15  ω     65.00 144.00   1.00   22.00    --  107.46 -15.00 -30.00   79
 16  ω     50.00 104.00   1.00   22.00    --  107.46-111.00 150.00   54
 17  ω     44.00 107.00   1.00   22.00    --  107.46 -94.00 -60.00   63
 18  ω     52.00  78.00   1.00   22.00    --  107.46 -30.00   0.00   26
 19  ω    128.00 175.00   1.00   22.00    --  107.46 111.00   0.00   47
 20  ω     77.00 109.00   1.00   22.00    --  107.46-111.00-120.00   32
 21  ω     37.00  63.00   1.00   22.00    --  107.46-111.00-120.00   26
 22  ω     39.00 115.00   1.00   22.00    --  107.46 -45.00 -60.00   76
 23  ω     45.00  80.00   1.00   22.00    --  107.46 -94.00-180.00   35
 24  ω     71.00 109.00   1.00   22.00    --  107.46-111.00  30.00   38
 25  ω    126.00 156.00   1.00   22.00    --  107.46  77.00 120.00   30
 26  ω    102.00 171.00   1.00   22.00    --  107.46  61.00  30.00   69
 27  ω     77.00 128.00   1.00   22.00    --  107.46 -77.00   0.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0426441000
_diffrn_orient_matrix_UB_12      -0.1434619000
_diffrn_orient_matrix_UB_13      0.0040501000
_diffrn_orient_matrix_UB_21      -0.1741661000
_diffrn_orient_matrix_UB_22      -0.0093281000
_diffrn_orient_matrix_UB_23      -0.0639045000
_diffrn_orient_matrix_UB_31      0.0244456000
_diffrn_orient_matrix_UB_32      -0.0269604000
_diffrn_orient_matrix_UB_33      -0.1260875000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7064
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.866
_diffrn_reflns_theta_min         4.058
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_preparation       'Vapour diffusion'
_exptl_crystal_recrystallization_method DMF/EtOH
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0543P)²+0.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3543
_reflns_number_total             4059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00038a2.cif
_cod_data_source_block           l5-zn_auto
_cod_depositor_comments
'Adding full bibliography for 7062349--7062352.cif.'
_cod_database_code               7062352
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C34 H18 N4 O6 Cl2 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.
;
_reflns_odcompleteness_completeness 99.26
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C17(H17), C11(H11), C9(H9), C4(H4), C2(H2A), C12(H12), C5(H5), C1(H1),
  C13(H13)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C15(H15A,H15B,
 H15C)
;
_olex2_exptl_crystal_mounting_method
'Single crystal was mounted on a loop fiber and the X-ray data  using a Rigaku New Gemini, Dual, four circle diffractometer equipped with a EosS2 Detector, graphite monochromator and a fine-focus sealed X-ray tube. The Cu K\a radiations were used for the analysis and the crystal-to-detector distance'
_olex2_submission_original_sample_id Zn-26N3
_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 3.190
_oxdiff_exptl_absorpt_empirical_full_min 0.746
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 0.500000 0.500000 0.000000 0.02000(13) Uani 1 2 d S . P . .
Cl1 Cl 0.57600(7) 0.91848(5) 0.72787(6) 0.03100(16) Uani 1 1 d . . . . .
O3 O 0.57971(18) 0.34183(14) 0.04092(15) 0.0228(3) Uani 1 1 d . . . . .
O2 O 0.26951(19) 0.38452(15) -0.07198(16) 0.0263(4) Uani 1 1 d . . . . .
O1 O -0.02347(19) 0.56443(15) 0.35193(15) 0.0252(3) Uani 1 1 d . . . . .
N4 N 0.7714(2) 0.25028(17) 0.12605(17) 0.0216(4) Uani 1 1 d . . . . .
O4 O 0.4269(2) 0.8293(2) 0.70809(19) 0.0457(5) Uani 1 1 d . . . . .
N1 N 0.4483(2) 0.52234(18) 0.17199(18) 0.0230(4) Uani 1 1 d . . . . .
O5 O 0.6812(2) 0.90197(19) 0.8411(2) 0.0444(5) Uani 1 1 d . . . . .
N2 N 0.2097(2) 0.65412(18) 0.49606(18) 0.0228(4) Uani 1 1 d . . . . .
H2 H 0.268006 0.718901 0.550229 0.027 Uiso 1 1 calc R U . . .
N3 N 0.0731(2) 0.20350(19) -0.12940(19) 0.0266(4) Uani 1 1 d . . . . .
O6 O 0.5611(3) 1.0442(2) 0.7386(2) 0.0594(7) Uani 1 1 d . . . . .
C17 C 0.7104(3) 0.3476(2) 0.1154(2) 0.0210(4) Uani 1 1 d . . . . .
H17 H 0.767484 0.424737 0.165753 0.025 Uiso 1 1 calc R U . . .
C8 C 0.0206(3) 0.7773(2) 0.44792(19) 0.0194(4) Uani 1 1 d . . . . .
C11 C -0.1420(3) 0.7702(2) 0.4127(2) 0.0217(4) Uani 1 1 d . . . . .
H11 H -0.215316 0.692733 0.377009 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0663(3) 0.6564(2) 0.4274(2) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.3316(3) 0.5377(2) 0.3723(2) 0.0219(5) Uani 1 1 d . . . . .
C9 C 0.1296(3) 0.8922(2) 0.4971(2) 0.0216(4) Uani 1 1 d . . . . .
H9 H 0.236057 0.896604 0.517834 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3891(3) 0.6460(2) 0.3276(2) 0.0234(5) Uani 1 1 d . . . . .
H4 H 0.390795 0.725671 0.364207 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3374(3) 0.4221(2) 0.3162(2) 0.0240(5) Uani 1 1 d . . . . .
H2A H 0.302832 0.347659 0.345043 0.029 Uiso 1 1 calc R U . . .
C12 C -0.1917(3) 0.8765(2) 0.4308(2) 0.0225(5) Uani 1 1 d . . . . .
H12 H -0.298678 0.870278 0.408471 0.027 Uiso 1 1 calc R U . . .
C6 C 0.2669(3) 0.5435(2) 0.4796(2) 0.0234(5) Uani 1 1 d . . . . .
H6A H 0.181628 0.467768 0.467238 0.028 Uiso 1 1 calc R U . . .
H6B H 0.348692 0.543367 0.553932 0.028 Uiso 1 1 calc R U . . .
C10 C 0.0820(3) 1.0039(2) 0.5167(2) 0.0210(4) Uani 1 1 d . . . . .
C5 C 0.4442(3) 0.6336(2) 0.2273(2) 0.0251(5) Uani 1 1 d . . . . .
H5 H 0.480223 0.706606 0.196993 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3949(3) 0.4186(2) 0.2174(2) 0.0246(5) Uani 1 1 d . . . . .
H1 H 0.396726 0.340252 0.180362 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2223(3) 0.2683(2) -0.0996(2) 0.0251(5) Uani 1 1 d . . . . .
H13 H 0.296219 0.222958 -0.099464 0.030 Uiso 1 1 calc R U . . .
O7 O 0.6348(4) 0.8911(3) 0.6302(3) 0.0791(9) Uani 1 1 d . . . . .
C16 C 0.6852(3) 0.1255(2) 0.0546(3) 0.0353(6) Uani 1 1 d . . . . .
H16A H 0.658808 0.068115 0.108396 0.053 Uiso 1 1 calc R U . . .
H16B H 0.749129 0.094606 0.012063 0.053 Uiso 1 1 calc R U . . .
H16C H 0.590679 0.131458 -0.003918 0.053 Uiso 1 1 calc R U . . .
C14 C -0.0477(3) 0.2691(3) -0.1308(3) 0.0346(6) Uani 1 1 d . . . . .
H14A H -0.055555 0.284091 -0.049467 0.052 Uiso 1 1 calc R U . . .
H14B H -0.146659 0.217837 -0.185316 0.052 Uiso 1 1 calc R U . . .
H14C H -0.020512 0.348783 -0.158483 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9209(3) 0.2601(2) 0.2179(2) 0.0294(5) Uani 1 1 d . . . . .
H18A H 0.965428 0.346107 0.259990 0.044 Uiso 1 1 calc R U . . .
H18B H 0.991592 0.235821 0.178407 0.044 Uiso 1 1 calc R U . . .
H18C H 0.904285 0.204884 0.275890 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0250(3) 0.0665(3) -0.1655(3) 0.0398(6) Uani 1 1 d . . . . .
H15A H 0.114987 0.036677 -0.166494 0.060 Uiso 1 1 calc R U . . .
H15B H -0.050469 0.044209 -0.246001 0.060 Uiso 1 1 calc R U . . .
H15C H -0.021395 0.027932 -0.108021 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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
O3 Zn1 O3 180.0 2_665 . ?
O3 Zn1 O2 89.88(6) 2_665 . ?
O3 Zn1 O2 90.12(6) 2_665 2_665 ?
O3 Zn1 O2 90.12(6) . . ?
O3 Zn1 O2 89.88(6) . 2_665 ?
O3 Zn1 N1 91.49(7) 2_665 2_665 ?
O3 Zn1 N1 88.51(7) 2_665 . ?
O3 Zn1 N1 88.51(7) . 2_665 ?
O3 Zn1 N1 91.49(7) . . ?
O2 Zn1 O2 180.0 2_665 . ?
O2 Zn1 N1 94.29(7) 2_665 . ?
O2 Zn1 N1 85.71(7) 2_665 2_665 ?
O2 Zn1 N1 94.29(7) . 2_665 ?
O2 Zn1 N1 85.71(7) . . ?
N1 Zn1 N1 180.00(9) 2_665 . ?
O4 Cl1 O5 107.31(12) . . ?
O6 Cl1 O4 110.41(15) . . ?
O6 Cl1 O5 109.41(13) . . ?
O7 Cl1 O4 109.11(16) . . ?
O7 Cl1 O5 109.20(17) . . ?
O7 Cl1 O6 111.31(17) . . ?
C17 O3 Zn1 123.77(14) . . ?
C13 O2 Zn1 129.31(16) . . ?
C17 N4 C16 121.2(2) . . ?
C17 N4 C18 121.43(19) . . ?
C16 N4 C18 117.16(19) . . ?
C5 N1 Zn1 123.14(16) . . ?
C5 N1 C1 116.9(2) . . ?
C1 N1 Zn1 119.24(15) . . ?
C7 N2 H2 119.8 . . ?
C7 N2 C6 120.50(19) . . ?
C6 N2 H2 119.7 . . ?
C13 N3 C14 120.4(2) . . ?
C13 N3 C15 121.2(2) . . ?
C15 N3 C14 118.4(2) . . ?
O3 C17 N4 123.4(2) . . ?
O3 C17 H17 118.3 . . ?
N4 C17 H17 118.3 . . ?
C11 C8 C7 117.51(19) . . ?
C9 C8 C11 120.0(2) . . ?
C9 C8 C7 122.5(2) . . ?
C8 C11 H11 119.8 . . ?
C12 C11 C8 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
O1 C7 N2 122.1(2) . . ?
O1 C7 C8 121.5(2) . . ?
N2 C7 C8 116.43(19) . . ?
C4 C3 C2 117.7(2) . . ?
C4 C3 C6 122.0(2) . . ?
C2 C3 C6 120.3(2) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2A 120.3 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C10 120.8(2) . 2_576 ?
C10 C12 H12 119.6 2_576 . ?
N2 C6 C3 113.46(19) . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C3 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C9 C10 C12 122.2(2) . 2_576 ?
C9 C10 C10 119.0(3) . 2_576 ?
C12 C10 C10 118.9(3) 2_576 2_576 ?
N1 C5 C4 123.6(2) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
O2 C13 N3 124.2(2) . . ?
O2 C13 H13 117.9 . . ?
N3 C13 H13 117.9 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 O3 2.0776(15) 2_665 ?
Zn1 O3 2.0776(15) . ?
Zn1 O2 2.0929(16) . ?
Zn1 O2 2.0929(16) 2_665 ?
Zn1 N1 2.1641(19) . ?
Zn1 N1 2.1641(19) 2_665 ?
Cl1 O4 1.434(2) . ?
Cl1 O5 1.445(2) . ?
Cl1 O6 1.416(2) . ?
Cl1 O7 1.412(2) . ?
O3 C17 1.251(3) . ?
O2 C13 1.230(3) . ?
O1 C7 1.230(3) . ?
N4 C17 1.317(3) . ?
N4 C16 1.453(3) . ?
N4 C18 1.457(3) . ?
N1 C5 1.339(3) . ?
N1 C1 1.342(3) . ?
N2 H2 0.8600 . ?
N2 C7 1.343(3) . ?
N2 C6 1.448(3) . ?
N3 C13 1.323(3) . ?
N3 C14 1.454(3) . ?
N3 C15 1.452(3) . ?
C17 H17 0.9300 . ?
C8 C11 1.418(3) . ?
C8 C7 1.500(3) . ?
C8 C9 1.375(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(3) . ?
C3 C4 1.388(3) . ?
C3 C2 1.390(3) . ?
C3 C6 1.513(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.413(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C2 H2A 0.9300 . ?
C2 C1 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C10 1.419(3) 2_576 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 C10 1.428(4) 2_576 ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C13 H13 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
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 O3 C17 N4 -168.33(16) . . . . ?
Zn1 O2 C13 N3 170.73(17) . . . . ?
Zn1 N1 C5 C4 170.23(18) . . . . ?
Zn1 N1 C1 C2 -170.29(18) . . . . ?
C8 C11 C12 C10 1.0(3) . . . 2_576 ?
C8 C9 C10 C12 178.9(2) . . . 2_576 ?
C8 C9 C10 C10 -0.7(4) . . . 2_576 ?
C11 C8 C7 O1 21.7(3) . . . . ?
C11 C8 C7 N2 -158.0(2) . . . . ?
C11 C8 C9 C10 1.9(3) . . . . ?
C7 N2 C6 C3 80.9(3) . . . . ?
C7 C8 C11 C12 178.9(2) . . . . ?
C7 C8 C9 C10 -179.1(2) . . . . ?
C3 C4 C5 N1 -1.5(4) . . . . ?
C3 C2 C1 N1 0.8(4) . . . . ?
C9 C8 C11 C12 -2.1(3) . . . . ?
C9 C8 C7 O1 -157.4(2) . . . . ?
C9 C8 C7 N2 22.9(3) . . . . ?
C4 C3 C2 C1 -1.9(3) . . . . ?
C4 C3 C6 N2 24.6(3) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C2 C3 C6 N2 -156.5(2) . . . . ?
C6 N2 C7 O1 2.7(3) . . . . ?
C6 N2 C7 C8 -177.59(18) . . . . ?
C6 C3 C4 C5 -178.9(2) . . . . ?
C6 C3 C2 C1 179.1(2) . . . . ?
C5 N1 C1 C2 0.0(3) . . . . ?
C1 N1 C5 C4 0.3(3) . . . . ?
C16 N4 C17 O3 -3.1(3) . . . . ?
C14 N3 C13 O2 -0.2(4) . . . . ?
C18 N4 C17 O3 -177.2(2) . . . . ?
C15 N3 C13 O2 177.6(2) . . . . ?
