#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:39:34 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/95/7249522.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_7249522
loop_
_publ_author_name
'Zhang, Guoqiang'
'Pan, Rongkai'
'Liu, Shenggui'
'Chen, Huihui'
_publ_section_title
;
 Synthesis, crystal structures and luminescence properties of Zn(ii) and
 Cd(ii) coordination compounds assembled from flexible bis(quinolyl)
 ligands with symmetrical spacers: the influence of coordinated anions
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6627
_journal_page_last               6639
_journal_paper_doi               10.1039/D4CE00768A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety
'C42 H32 Cl4 N12 O2 S2 Zn4, 3(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C51 H57 Cl4 N15 O7 S2 Zn4'
_chemical_formula_weight         1459.51
_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             2024-09-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-01 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                110.603(11)
_cell_angle_beta                 97.125(10)
_cell_angle_gamma                101.299(11)
_cell_formula_units_Z            1
_cell_length_a                   11.0646(14)
_cell_length_b                   11.8428(15)
_cell_length_c                   12.9025(15)
_cell_measurement_reflns_used    1311
_cell_measurement_temperature    170
_cell_measurement_theta_max      19.5750
_cell_measurement_theta_min      3.8250
_cell_volume                     1517.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_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    -47.00  32.00   1.00    7.50    --   15.34 -57.00 -30.00   79
  2  ω    -19.00  20.00   1.00    7.50    --  -16.28 -99.00-120.00   39
  3  ω    -45.00  32.00   1.00    7.50    --   15.34 -57.00-150.00   77
  4  ω    -11.00  44.00   1.00    7.50    --   15.34  77.00-150.00   55
  5  ω     29.00  54.00   1.00    7.50    --   15.34 -99.00  90.00   25
  6  ω    -52.00  30.00   1.00    7.50    --   15.34 -57.00  90.00   82
  7  ω     -1.00  35.00   1.00    7.50    --   15.34  57.00  90.00   36
;
_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      0.0553548000
_diffrn_orient_matrix_UB_12      0.0196498000
_diffrn_orient_matrix_UB_13      -0.0182388000
_diffrn_orient_matrix_UB_21      -0.0105552000
_diffrn_orient_matrix_UB_22      0.0602633000
_diffrn_orient_matrix_UB_23      0.0137822000
_diffrn_orient_matrix_UB_31      0.0359947000
_diffrn_orient_matrix_UB_32      0.0191872000
_diffrn_orient_matrix_UB_33      0.0555530000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1748
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11409
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.451
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     442
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0821
_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)+(0.0587P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2807
_reflns_number_total             5328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00768a2.cif
_cod_data_source_block           exp_11810
_cod_depositor_comments
'Adding full bibliography for 7249521--7249527.cif.'
_cod_original_cell_volume        1517.2(3)
_cod_database_code               7249522
_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_max   0.767
_shelx_estimated_absorpt_t_min   0.730
_olex2_refinement_description
;
1. Restrained distances
 C26-O4
 1.22 with sigma of 0.02
 C26-N8
 1.36 with sigma of 0.02
 O3-C23
 2.79 with sigma of 0.02
 N8-C27
 1.45 with sigma of 0.02
 N8-C25
 1.46 with sigma of 0.02
 H2B-H19_$1
 2.1 with sigma of 0.02
 H1-H2A
 2.1 with sigma of 0.02
 C26-C27
 2.46 with sigma of 0.04
 C26-C25
 2.45 with sigma of 0.04
 C26-O4
 2.797 with sigma of 0.02
 N8-C26
 1.2164 with sigma of 0.02
 C25-C26
 2.4456 with sigma of 0.02
 O4-C26
 2.4456 with sigma of 0.02
 O4-N8
 2.2984 with sigma of 0.02
 N8-C27
 1.4503 with sigma of 0.02
 C25-C27
 2.4578 with sigma of 0.02
 O4-C25
 1.2164 with sigma of 0.02
 C25-N8
 1.3625 with sigma of 0.02
 N8-C27 \\sim N8-C25
 with sigma of 0.02
2. Restrained planarity
 C26, O4, N8, C27, C25
 with sigma of 0.1
 C26, O4, N8, C25, C27
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C26 \\sim O4 \\sim N8 \\sim C27 \\sim C25: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C26 \\sim N8 \\sim C27 \\sim C25 \\sim O4: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N8) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C26, O4, N8, C27, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) O4(0.5) N8(0.5) C27(0.5)
 H27A(0.5) H27B(0.5) H27C(0.5) C25(0.5) H25(0.5)
6.a Riding coordinates:
 O1(H1), C26(H26A,H26B,H26C)
6.b Free rotating group:
 O2(H2A,H2B)
6.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C10(H10), C2(H2), C5(H5), C3(H3), C15(H15), C12(H12), C6(H6), C8(H8),
 C20(H20), C18(H18), C19(H19), C17(H17), C7(H7), C14(H14), C22(H22), C25(H25)
6.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C)
;
_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 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.780
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
Zn2 Zn 1.03242(10) 0.28078(10) 0.62812(8) 0.0384(3) Uani 1 1 d . . . . .
Zn1 Zn 0.80607(10) 0.40860(10) 0.32028(8) 0.0381(3) Uani 1 1 d . . . . .
S1 S 0.9612(2) 0.2803(2) 0.26004(18) 0.0429(7) Uani 1 1 d . . . . .
Cl1 Cl 0.6225(2) 0.2675(2) 0.20777(18) 0.0449(6) Uani 1 1 d . . . . .
N5 N 1.0953(7) 0.1711(7) 0.4897(5) 0.0354(18) Uani 1 1 d . . . . .
N3 N 0.9543(6) 0.3148(7) 0.4807(5) 0.0318(18) Uani 1 1 d . . . . .
N1 N 0.7190(6) 0.5306(6) 0.4522(5) 0.0313(17) Uani 1 1 d . . . . .
N2 N 0.8734(6) 0.3878(6) 0.4714(5) 0.0303(17) Uani 1 1 d . . . . .
N4 N 1.0689(6) 0.1873(6) 0.3920(5) 0.0335(18) Uani 1 1 d . . . . .
H4 H 1.099918 0.149121 0.333664 0.040 Uiso 1 1 calc R U . . .
C1 C 0.7461(8) 0.5190(8) 0.5509(7) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.5853(8) 0.6642(9) 0.5331(8) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.8312(7) 0.4401(8) 0.5585(7) 0.028(2) Uani 1 1 d . . . . .
H10 H 0.854173 0.428370 0.626717 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6962(8) 0.5771(9) 0.6432(7) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.717162 0.566093 0.712065 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9935(8) 0.2637(8) 0.3847(7) 0.035(2) Uani 1 1 d . . . . .
N6 N 1.1441(7) 0.1680(7) 0.6935(6) 0.0409(19) Uani 1 1 d . . . . .
C13 C 1.1854(8) 0.0873(8) 0.6110(7) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.6386(8) 0.6029(8) 0.4421(7) 0.038(2) Uani 1 1 d . . . . .
C16 C 1.2257(10) 0.0743(11) 0.8166(9) 0.060(3) Uani 1 1 d . . . . .
C5 C 0.5066(9) 0.7383(9) 0.5160(9) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.470957 0.781912 0.576440 0.064 Uiso 1 1 calc R U . . .
C21 C 1.1668(10) 0.1620(10) 0.7975(8) 0.050(3) Uani 1 1 d . . . . .
C3 C 0.6180(8) 0.6490(9) 0.6347(8) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.584942 0.689680 0.698173 0.055 Uiso 1 1 calc R U . . .
C15 C 1.2643(10) -0.0086(10) 0.7281(8) 0.058(3) Uani 1 1 d . . . . .
H15 H 1.302140 -0.069990 0.739255 0.069 Uiso 1 1 calc R U . . .
C12 C 1.1606(8) 0.0960(8) 0.4995(7) 0.036(2) Uani 1 1 d . . . . .
H12 H 1.191684 0.047984 0.437700 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4807(10) 0.7489(11) 0.4163(11) 0.069(3) Uani 1 1 d . . . . .
H6 H 0.426201 0.799226 0.407521 0.083 Uiso 1 1 calc R U . . .
C8 C 0.6068(8) 0.6138(10) 0.3376(8) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.638158 0.569096 0.274469 0.059 Uiso 1 1 calc R U . . .
C20 C 1.1298(10) 0.2476(10) 0.8867(8) 0.064(3) Uani 1 1 d . . . . .
H20 H 1.091164 0.307443 0.873114 0.077 Uiso 1 1 calc R U . . .
O1 O 1.1237(5) 0.4551(5) 0.7319(5) 0.0347(15) Uani 1 1 d . U . . .
H1 H 1.084224 0.497678 0.793485 0.03(2) Uiso 1 1 d DR . . . .
C18 C 1.2081(12) 0.1587(13) 1.0126(10) 0.086(4) Uani 1 1 d . U . . .
H18 H 1.224413 0.159561 1.086947 0.103 Uiso 1 1 calc R U . . .
C19 C 1.1490(11) 0.2456(12) 0.9939(9) 0.076(4) Uani 1 1 d . U . . .
H19 H 1.122396 0.302416 1.053666 0.091 Uiso 1 1 calc R U . . .
C17 C 1.2432(12) 0.0731(12) 0.9287(9) 0.085(4) Uani 1 1 d . U . . .
H17 H 1.279131 0.012461 0.943678 0.101 Uiso 1 1 calc R U . . .
Cl2 Cl 0.8516(2) 0.2145(2) 0.6796(2) 0.0527(7) Uani 1 1 d . . . . .
C7 C 0.5299(9) 0.6898(10) 0.3272(9) 0.059(3) Uani 1 1 d . . . . .
H7 H 0.511508 0.700642 0.257982 0.071 Uiso 1 1 calc R U . . .
C14 C 1.2468(9) 0.0004(9) 0.6268(8) 0.050(3) Uani 1 1 d . . . . .
H14 H 1.276000 -0.052023 0.566175 0.060 Uiso 1 1 calc R U . . .
O3 O 0.7869(7) -0.0726(7) 0.7489(6) 0.069(2) Uani 1 1 d D . . . .
N7 N 0.7412(9) 0.0936(9) 0.8769(7) 0.061(3) Uani 1 1 d . . . . .
C22 C 0.8178(12) 0.0264(12) 0.8277(9) 0.071(3) Uani 1 1 d . . . . .
H22 H 0.905626 0.060657 0.858306 0.085 Uiso 1 1 calc R U . . .
C24 C 0.7912(13) 0.2135(13) 0.9651(10) 0.110(5) Uani 1 1 d . . . . .
H24A H 0.759407 0.214716 1.032980 0.164 Uiso 1 1 calc R U . . .
H24B H 0.765378 0.276528 0.940987 0.164 Uiso 1 1 calc R U . . .
H24C H 0.883460 0.232133 0.982289 0.164 Uiso 1 1 calc R U . . .
C23 C 0.6100(13) 0.0561(14) 0.8310(12) 0.130(6) Uani 1 1 d D . . . .
H23A H 0.587878 0.113021 0.796663 0.195 Uiso 1 1 calc R U . . .
H23B H 0.563804 0.058188 0.891470 0.195 Uiso 1 1 calc R U . . .
H23C H 0.587603 -0.029025 0.773223 0.195 Uiso 1 1 calc R U . . .
O2 O 0.9406(15) 0.4882(11) 0.8912(9) 0.169(5) Uani 1 1 d G . . . .
H2A H 0.931252 0.411822 0.844403 0.253 Uiso 1 1 d DG U . . .
H2B H 0.901250 0.521371 0.851641 0.253 Uiso 1 1 d DG U . . .
C26 C 1.634(3) 0.401(3) 1.035(3) 0.206(11) Uani 0.5 1 d D U P A -1
H26A H 1.700164 0.360201 1.011864 0.309 Uiso 0.5 1 d R U P A -1
H26B H 1.555054 0.337931 1.020794 0.309 Uiso 0.5 1 d R U P A -1
H26C H 1.658654 0.453611 1.116594 0.309 Uiso 0.5 1 d R U P A -1
O4 O 1.447(2) 0.433(3) 1.043(2) 0.195(9) Uani 0.5 1 d D U P A -1
N8 N 1.610(2) 0.4668(19) 0.9784(19) 0.187(9) Uani 0.5 1 d D U P A -1
C27 C 1.685(3) 0.509(3) 0.910(2) 0.187(11) Uani 0.5 1 d D U P A -1
H27A H 1.736821 0.594123 0.954077 0.280 Uiso 0.5 1 calc R U P A -1
H27B H 1.629721 0.507972 0.843586 0.280 Uiso 0.5 1 calc R U P A -1
H27C H 1.739734 0.453438 0.884179 0.280 Uiso 0.5 1 calc R U P A -1
C25 C 1.488(3) 0.497(4) 0.985(3) 0.174(9) Uani 0.5 1 d D U P A -1
H25 H 1.450905 0.549139 0.956807 0.209 Uiso 0.5 1 calc R U P A -1
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
N5 Zn2 N3 72.8(3) . . ?
N5 Zn2 N6 73.8(3) . . ?
N5 Zn2 Cl2 123.9(2) . . ?
N3 Zn2 N6 146.5(3) . . ?
N3 Zn2 Cl2 99.83(19) . . ?
O1 Zn2 N5 124.7(3) . . ?
O1 Zn2 N3 99.8(2) . . ?
O1 Zn2 N6 101.5(2) . . ?
O1 Zn2 Cl2 111.41(18) . . ?
Cl2 Zn2 N6 96.0(2) . . ?
Cl1 Zn1 S1 99.75(9) . . ?
N1 Zn1 S1 152.90(17) . . ?
N1 Zn1 Cl1 97.46(19) . . ?
N2 Zn1 S1 78.4(2) . . ?
N2 Zn1 Cl1 116.2(2) . . ?
N2 Zn1 N1 75.3(2) . . ?
O1 Zn1 S1 96.86(18) 2_766 . ?
O1 Zn1 Cl1 115.66(16) 2_766 . ?
O1 Zn1 N1 94.3(2) 2_766 . ?
O1 Zn1 N2 128.0(2) 2_766 . ?
C11 S1 Zn1 94.5(3) . . ?
N4 N5 Zn2 117.1(5) . . ?
C12 N5 Zn2 121.1(6) . . ?
C12 N5 N4 121.7(7) . . ?
N2 N3 Zn2 129.8(5) . . ?
C11 N3 Zn2 117.1(5) . . ?
C11 N3 N2 113.0(6) . . ?
C1 N1 Zn1 111.2(5) . . ?
C1 N1 C9 118.3(7) . . ?
C9 N1 Zn1 130.3(5) . . ?
N3 N2 Zn1 124.6(5) . . ?
C10 N2 Zn1 117.9(5) . . ?
C10 N2 N3 117.4(6) . . ?
N5 N4 H4 120.4 . . ?
N5 N4 C11 119.1(7) . . ?
C11 N4 H4 120.4 . . ?
N1 C1 C10 117.0(7) . . ?
N1 C1 C2 122.5(8) . . ?
C2 C1 C10 120.6(7) . . ?
C5 C4 C9 117.8(9) . . ?
C3 C4 C9 117.3(8) . . ?
C3 C4 C5 124.9(9) . . ?
N2 C10 C1 118.3(7) . . ?
N2 C10 H10 120.9 . . ?
C1 C10 H10 120.9 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(8) . . ?
C3 C2 H2 120.1 . . ?
N3 C11 S1 129.2(7) . . ?
N3 C11 N4 113.1(7) . . ?
N4 C11 S1 117.7(6) . . ?
C13 N6 Zn2 112.8(5) . . ?
C13 N6 C21 116.0(8) . . ?
C21 N6 Zn2 131.0(7) . . ?
N6 C13 C12 115.1(8) . . ?
N6 C13 C14 124.1(8) . . ?
C14 C13 C12 120.8(9) . . ?
N1 C9 C4 121.7(8) . . ?
N1 C9 C8 119.0(8) . . ?
C8 C9 C4 119.3(8) . . ?
C21 C16 C17 117.9(11) . . ?
C15 C16 C21 119.9(9) . . ?
C15 C16 C17 122.2(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(10) . . ?
C6 C5 H5 119.4 . . ?
N6 C21 C16 121.8(9) . . ?
N6 C21 C20 117.8(9) . . ?
C16 C21 C20 120.3(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.4(9) . . ?
C2 C3 H3 119.8 . . ?
C16 C15 H15 120.8 . . ?
C14 C15 C16 118.4(9) . . ?
C14 C15 H15 120.8 . . ?
N5 C12 C13 117.0(8) . . ?
N5 C12 H12 121.5 . . ?
C13 C12 H12 121.5 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(10) . . ?
C7 C6 H6 119.0 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.7(9) . . ?
C7 C8 H8 120.1 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.7(10) . . ?
C19 C20 H20 119.7 . . ?
Zn2 O1 Zn1 124.3(3) . 2_766 ?
Zn2 O1 H1 117.3 . . ?
Zn1 O1 H1 102.9 2_766 . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.4(11) . . ?
C20 C19 C18 118.8(12) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(11) . . ?
C18 C17 H17 120.1 . . ?
C6 C7 C8 119.8(10) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(9) . . ?
C15 C14 H14 120.2 . . ?
C22 N7 C24 120.7(11) . . ?
C22 N7 C23 120.8(11) . . ?
C23 N7 C24 117.8(11) . . ?
O3 C22 N7 126.7(13) . . ?
O3 C22 H22 116.6 . . ?
N7 C22 H22 116.6 . . ?
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 . . ?
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 . . ?
H2A O2 H2B 104.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.4 . . ?
N8 C26 H26A 112.0 . . ?
N8 C26 H26B 105.9 . . ?
N8 C26 H26C 110.4 . . ?
C26 N8 C27 128.0(18) . . ?
C26 N8 C25 113.4(11) . . ?
C27 N8 C25 118.6(16) . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C25 N8 98.7(11) . . ?
O4 C25 H25 130.6 . . ?
N8 C25 H25 130.6 . . ?
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
Zn2 N5 2.096(7) . ?
Zn2 N3 2.191(6) . ?
Zn2 N6 2.280(7) . ?
Zn2 O1 1.994(6) . ?
Zn2 Cl2 2.267(3) . ?
Zn1 S1 2.526(3) . ?
Zn1 Cl1 2.293(3) . ?
Zn1 N1 2.266(6) . ?
Zn1 N2 2.114(6) . ?
Zn1 O1 2.017(5) 2_766 ?
S1 C11 1.692(8) . ?
N5 N4 1.345(8) . ?
N5 C12 1.280(10) . ?
N3 N2 1.382(8) . ?
N3 C11 1.340(10) . ?
N1 C1 1.333(9) . ?
N1 C9 1.374(10) . ?
N2 C10 1.272(9) . ?
N4 H4 0.8800 . ?
N4 C11 1.364(10) . ?
C1 C10 1.469(11) . ?
C1 C2 1.389(11) . ?
C4 C9 1.411(11) . ?
C4 C5 1.403(12) . ?
C4 C3 1.399(12) . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.348(11) . ?
N6 C13 1.353(10) . ?
N6 C21 1.365(10) . ?
C13 C12 1.475(11) . ?
C13 C14 1.396(11) . ?
C9 C8 1.408(11) . ?
C16 C21 1.403(13) . ?
C16 C15 1.396(14) . ?
C16 C17 1.440(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.337(13) . ?
C21 C20 1.407(13) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.341(11) . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.359(13) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(12) . ?
O1 H1 0.9832 . ?
C18 H18 0.9500 . ?
C18 C19 1.395(16) . ?
C18 C17 1.355(15) . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C7 H7 0.9500 . ?
C14 H14 0.9500 . ?
O3 C22 1.202(12) . ?
N7 C22 1.341(13) . ?
N7 C24 1.421(13) . ?
N7 C23 1.415(14) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O2 H2A 0.8700 . ?
O2 H2B 0.8703 . ?
C26 H26A 0.9803 . ?
C26 H26B 0.9801 . ?
C26 H26C 0.9800 . ?
C26 N8 1.284(13) . ?
O4 C25 1.298(19) . ?
N8 C27 1.437(11) . ?
N8 C25 1.463(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25 0.9500 . ?
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
Zn2 N5 N4 C11 -6.3(10) . . . . ?
Zn2 N5 C12 C13 2.0(11) . . . . ?
Zn2 N3 N2 Zn1 -179.4(3) . . . . ?
Zn2 N3 N2 C10 -3.7(11) . . . . ?
Zn2 N3 C11 S1 -174.8(5) . . . . ?
Zn2 N3 C11 N4 5.8(10) . . . . ?
Zn2 N6 C13 C12 5.2(10) . . . . ?
Zn2 N6 C13 C14 -174.5(7) . . . . ?
Zn2 N6 C21 C16 172.0(7) . . . . ?
Zn2 N6 C21 C20 -8.4(14) . . . . ?
Zn1 S1 C11 N3 -5.4(9) . . . . ?
Zn1 S1 C11 N4 174.0(6) . . . . ?
Zn1 N1 C1 C10 4.2(9) . . . . ?
Zn1 N1 C1 C2 -175.2(7) . . . . ?
Zn1 N1 C9 C4 174.2(6) . . . . ?
Zn1 N1 C9 C8 -4.5(12) . . . . ?
Zn1 N2 C10 C1 -4.5(10) . . . . ?
N5 N4 C11 S1 -179.3(6) . . . . ?
N5 N4 C11 N3 0.1(11) . . . . ?
N3 N2 C10 C1 179.4(7) . . . . ?
N1 C1 C10 N2 -0.1(12) . . . . ?
N1 C1 C2 C3 -0.5(14) . . . . ?
N1 C9 C8 C7 -177.6(9) . . . . ?
N2 N3 C11 S1 2.1(11) . . . . ?
N2 N3 C11 N4 -177.3(7) . . . . ?
N4 N5 C12 C13 179.0(7) . . . . ?
C1 N1 C9 C4 0.2(13) . . . . ?
C1 N1 C9 C8 -178.6(8) . . . . ?
C1 C2 C3 C4 0.9(14) . . . . ?
C4 C9 C8 C7 3.6(14) . . . . ?
C4 C5 C6 C7 -0.7(17) . . . . ?
C10 C1 C2 C3 -179.9(8) . . . . ?
C2 C1 C10 N2 179.3(8) . . . . ?
C11 N3 N2 Zn1 4.1(10) . . . . ?
C11 N3 N2 C10 179.9(7) . . . . ?
N6 C13 C12 N5 -5.0(12) . . . . ?
N6 C13 C14 C15 2.0(15) . . . . ?
N6 C21 C20 C19 179.4(10) . . . . ?
C13 N6 C21 C16 -2.1(14) . . . . ?
C13 N6 C21 C20 177.6(9) . . . . ?
C9 N1 C1 C10 179.4(7) . . . . ?
C9 N1 C1 C2 0.0(13) . . . . ?
C9 C4 C5 C6 1.3(15) . . . . ?
C9 C4 C3 C2 -0.8(14) . . . . ?
C9 C8 C7 C6 -3.1(15) . . . . ?
C16 C21 C20 C19 -1.0(17) . . . . ?
C16 C15 C14 C13 -3.2(16) . . . . ?
C5 C4 C9 N1 178.5(8) . . . . ?
C5 C4 C9 C8 -2.7(13) . . . . ?
C5 C4 C3 C2 -178.9(9) . . . . ?
C5 C6 C7 C8 1.6(17) . . . . ?
C21 N6 C13 C12 -179.6(7) . . . . ?
C21 N6 C13 C14 0.7(13) . . . . ?
C21 C16 C15 C14 1.8(17) . . . . ?
C21 C16 C17 C18 -2.9(18) . . . . ?
C21 C20 C19 C18 1.3(18) . . . . ?
C3 C4 C9 N1 0.2(13) . . . . ?
C3 C4 C9 C8 179.0(8) . . . . ?
C3 C4 C5 C6 179.4(10) . . . . ?
C15 C16 C21 N6 0.9(16) . . . . ?
C15 C16 C21 C20 -178.7(10) . . . . ?
C15 C16 C17 C18 177.6(12) . . . . ?
C12 N5 N4 C11 176.6(8) . . . . ?
C12 C13 C14 C15 -177.7(9) . . . . ?
C19 C18 C17 C16 3(2) . . . . ?
C17 C16 C21 N6 -178.6(10) . . . . ?
C17 C16 C21 C20 1.8(16) . . . . ?
C17 C16 C15 C14 -178.7(10) . . . . ?
C17 C18 C19 C20 -3(2) . . . . ?
C14 C13 C12 N5 174.7(8) . . . . ?
C24 N7 C22 O3 -175.8(11) . . . . ?
C23 N7 C22 O3 -5.8(19) . . . . ?
C26 N8 C25 O4 -5.5(18) . . . . ?
C27 N8 C25 O4 173.3(14) . . . . ?
