#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:03:14 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718476.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_7718476
loop_
_publ_author_name
'Wittmann, Christopher'
'Besleaga, Iuliana'
'Mahmoudi, Soheil'
'Palamarciuc, Oleg'
'Balan-Porcarasu, Mihaela'
'Dascalu, Mihaela'
'Shova, Sergiu'
'Cazacu, Maria'
'Kiricsi, Mónika'
'Igaz, Nóra'
'Dömötör, Orsolya'
'Enyedy, Eva A.'
'Dvoranová, Dana'
'Rapta, Peter'
'Arion, Vladimir B.'
_publ_section_title
;
 Physical properties and cytotoxicity of Cu(ii) and Zn(ii) complexes with
 a TMS-substituted indolo[2,3-c]quinoline-derived Schiff base
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              7882
_journal_page_last               7898
_journal_paper_doi               10.1039/D5DT00314H
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C22 H17 Cl2 N5 Zn, 1.5(C2 H6 O S)'
_chemical_formula_sum            'C25 H26 Cl2 N5 O1.5 S1.5 Zn'
_chemical_formula_weight         604.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-22 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.352(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3995(5)
_cell_length_b                   14.5451(3)
_cell_length_c                   14.9042(4)
_cell_measurement_reflns_used    5307
_cell_measurement_temperature    299.18(10)
_cell_measurement_theta_max      69.0590
_cell_measurement_theta_min      3.5360
_cell_volume                     2686.53(16)
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.137a 64-bit (release 10-09-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.18(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  10.00   0.50   30.00    --  -47.51  77.00-123.00   54
  2  ω   -117.00 -25.00   0.50   30.00    --  -47.51 -77.00 110.00  184
  3  ω    -69.00 -30.00   0.50   30.00    --  -47.51  77.00-123.00   78
  4  ω     16.00  43.00   0.50   30.00    --   47.51 -77.00 110.00   54
  5  ω   -161.00-135.00   0.50   40.00    --  -91.75 -77.00 110.00   52
  6  ω    -82.00 -20.00   0.50   40.00    --  -91.75  77.00-123.00  124
  7  ω     87.00 178.00   0.50   40.00    --  106.68  77.00-123.00  182
  8  ω     51.00 105.00   0.50   40.00    --  106.68 -77.00 110.00  108
  9  ω    -22.00  26.00   0.50   30.00    --  -47.51  19.00-120.00   96
 10  ω    -27.00  22.00   0.50   30.00    --   47.51 -19.00-120.00   98
 11  ω     48.00  73.00   0.50   30.00    --   47.51  77.00-123.00   50
 12  ω    -53.00 -19.00   0.50   40.00    --  -91.75  61.00  30.00   68
 13  ω    -49.00 -23.00   0.50   40.00    --  -91.75  45.00   0.00   52
 14  ω    -74.00 -25.00   0.50   40.00    --  -91.75 125.00 150.00   98
 15  ω    -51.00 -21.00   0.50   40.00    --  -91.75  45.00  90.00   60
 16  ω    -46.00 -20.00   0.50   40.00    --  -91.75  45.00  60.00   52
 17  ω    -50.00 -22.00   0.50   40.00    --  -91.75  45.00-180.00   56
 18  ω    -49.00 -21.00   0.50   40.00    --  -91.75  45.00  30.00   56
 19  ω     35.00  65.00   0.50   40.00    --  106.68 -61.00 120.00   60
 20  ω     84.00 165.00   0.50   40.00    --  106.68  77.00-180.00  162
 21  ω     40.00  65.00   0.50   40.00    --  106.68 -61.00-120.00   50
 22  ω    102.00 177.00   0.50   40.00    --  106.68  15.00 150.00  150
 23  ω     95.00 169.00   0.50   40.00    --  106.68  15.00-180.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0106526000
_diffrn_orient_matrix_UB_12      -0.0877265000
_diffrn_orient_matrix_UB_13      0.0535943000
_diffrn_orient_matrix_UB_21      -0.1237296000
_diffrn_orient_matrix_UB_22      0.0097696000
_diffrn_orient_matrix_UB_23      -0.0438419000
_diffrn_orient_matrix_UB_31      -0.0048676000
_diffrn_orient_matrix_UB_32      -0.0585465000
_diffrn_orient_matrix_UB_33      -0.0877465000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17121
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.360
_diffrn_reflns_theta_min         3.567
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       plate
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00040(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0615
_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)+(0.0930P)²+2.3841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3478
_reflns_number_total             5233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00314h2.cif
_cod_data_source_block           shs_856_olpa_autored
_cod_depositor_comments
'Adding full bibliography for 7718475--7718477.cif.'
_cod_original_cell_volume        2686.52(14)
_cod_original_formula_sum        'C25 H26 Cl2 N5 O1.50 S1.50 Zn'
_cod_database_code               7718476
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H20N6O2S1Cl2Zn1
_chemical_oxdiff_usercomment     OlPa_136
_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   0.957
_shelx_estimated_absorpt_t_min   0.809
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 S2X-C42 \\sim S2-C42
 with sigma of 0.01
 S2-O2A \\sim S2X-O2B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2X)
Uanis(O2A) = Uanis(O2B)
4. Others
 Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(S2)=Sof(O2A)=0.5*(1-FVAR(2))
 Sof(S2X)=Sof(O2B)=0.5*FVAR(2)
 Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Riding coordinates:
 N7(H7), N12(H12), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C40(H40A,H40B,
 H40C), C42(H42D,H42E,H42F), C42(H42A,H42B,H42C)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C17(H17),
 C18(H18), C19(H19), C20(H20)
;
_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 1.514
_oxdiff_exptl_absorpt_empirical_full_min 0.639
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Zn Zn 0.63734(5) 0.47395(4) 0.72294(4) 0.0505(2) Uani 1 1 d . . . . .
Cl1 Cl 0.78352(13) 0.45823(10) 0.67977(13) 0.0840(5) Uani 1 1 d . . . . .
Cl2 Cl 0.65503(11) 0.42624(8) 0.87209(8) 0.0634(4) Uani 1 1 d . . . . .
C1 C 0.5138(5) 0.1096(3) 0.6026(4) 0.0653(14) Uani 1 1 d . . . . .
H1 H 0.465853 0.064491 0.567095 0.078 Uiso 1 1 calc R U . . .
C2 C 0.6121(6) 0.0849(4) 0.6696(4) 0.0763(17) Uani 1 1 d . . . . .
H2 H 0.630410 0.022953 0.678735 0.092 Uiso 1 1 calc R U . . .
C3 C 0.6848(5) 0.1497(4) 0.7238(4) 0.0682(14) Uani 1 1 d . . . . .
H3 H 0.751294 0.131368 0.769279 0.082 Uiso 1 1 calc R U . . .
C4 C 0.6592(4) 0.2419(3) 0.7109(3) 0.0595(12) Uani 1 1 d . . . . .
H4 H 0.708552 0.285687 0.747337 0.071 Uiso 1 1 calc R U . . .
C4A C 0.5588(4) 0.2696(3) 0.6430(3) 0.0506(11) Uani 1 1 d . . . . .
N5 N 0.5356(3) 0.3638(2) 0.6340(2) 0.0472(8) Uani 1 1 d . . . . .
C6 C 0.4426(4) 0.3915(3) 0.5703(3) 0.0451(10) Uani 1 1 d . . . . .
C6A C 0.3654(4) 0.3301(3) 0.5091(3) 0.0487(10) Uani 1 1 d . . . . .
N7 N 0.2651(3) 0.3483(3) 0.4405(3) 0.0556(9) Uani 1 1 d . . . . .
H7 H 0.242813 0.403536 0.416170 0.067 Uiso 1 1 d R U . . .
C7A C 0.2173(4) 0.2658(4) 0.4027(3) 0.0593(12) Uani 1 1 d . . . . .
C8 C 0.1165(5) 0.2506(4) 0.3304(4) 0.0753(15) Uani 1 1 d . . . . .
H8 H 0.071540 0.299201 0.299484 0.090 Uiso 1 1 calc R U . . .
C9 C 0.0854(6) 0.1597(5) 0.3058(4) 0.0832(18) Uani 1 1 d . . . . .
H9 H 0.018697 0.147018 0.257146 0.100 Uiso 1 1 calc R U . . .
C10 C 0.1527(6) 0.0883(5) 0.3530(4) 0.0841(18) Uani 1 1 d . . . . .
H10 H 0.129270 0.028250 0.335919 0.101 Uiso 1 1 calc R U . . .
C11 C 0.2519(5) 0.1022(4) 0.4236(4) 0.0703(15) Uani 1 1 d . . . . .
H11 H 0.295557 0.052719 0.453872 0.084 Uiso 1 1 calc R U . . .
C11A C 0.2872(4) 0.1933(3) 0.4499(3) 0.0564(12) Uani 1 1 d . . . . .
C11B C 0.3841(4) 0.2348(3) 0.5185(3) 0.0506(11) Uani 1 1 d . . . . .
C11C C 0.4843(4) 0.2031(3) 0.5870(3) 0.0518(11) Uani 1 1 d . . . . .
N12 N 0.4188(3) 0.4848(2) 0.5638(3) 0.0499(9) Uani 1 1 d . . . . .
H12 H 0.359078 0.506434 0.523015 0.060 Uiso 1 1 d R U . . .
N13 N 0.4968(3) 0.5400(2) 0.6255(2) 0.0464(8) Uani 1 1 d . . . . .
C14 C 0.4840(4) 0.6280(3) 0.6277(3) 0.0463(10) Uani 1 1 d . . . . .
C15 C 0.5770(4) 0.6757(3) 0.6994(3) 0.0473(10) Uani 1 1 d . . . . .
N16 N 0.6588(3) 0.6210(3) 0.7543(3) 0.0526(9) Uani 1 1 d . . . . .
C17 C 0.7455(4) 0.6586(4) 0.8204(4) 0.0642(13) Uani 1 1 d . . . . .
H17 H 0.801137 0.620576 0.858817 0.077 Uiso 1 1 calc R U . . .
C18 C 0.7563(5) 0.7535(4) 0.8345(4) 0.0648(13) Uani 1 1 d . . . . .
H18 H 0.818497 0.778445 0.880851 0.078 Uiso 1 1 calc R U . . .
C19 C 0.6743(5) 0.8087(3) 0.7792(4) 0.0601(13) Uani 1 1 d . . . . .
H19 H 0.679731 0.872090 0.787705 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5830(4) 0.7708(3) 0.7107(3) 0.0536(11) Uani 1 1 d . . . . .
H20 H 0.526326 0.808048 0.672643 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3856(4) 0.6769(3) 0.5644(3) 0.0571(12) Uani 1 1 d . . . . .
H21A H 0.374876 0.666818 0.497727 0.086 Uiso 1 1 d R U . . .
H21B H 0.324556 0.653838 0.576187 0.086 Uiso 1 1 d R U . . .
H21C H 0.393406 0.741538 0.578277 0.086 Uiso 1 1 d R U . . .
S1 S 0.8983(2) 0.27373(18) 0.9880(2) 0.1278(8) Uani 1 1 d . . . . .
O1 O 0.9845(8) 0.2200(6) 1.0279(7) 0.211(4) Uani 1 1 d . . . . .
C41 C 0.9457(7) 0.3829(7) 0.9790(8) 0.147(4) Uani 1 1 d . . . . .
H41A H 0.989524 0.404466 1.042696 0.221 Uiso 1 1 d R U . . .
H41B H 0.987894 0.381656 0.939366 0.221 Uiso 1 1 d R U . . .
H41C H 0.885304 0.423396 0.950406 0.221 Uiso 1 1 d R U . . .
C40 C 0.8515(7) 0.2932(6) 1.0823(5) 0.109(2) Uani 1 1 d . . . . .
H40A H 0.833074 0.235637 1.103499 0.163 Uiso 1 1 d R U . . .
H40B H 0.906834 0.322897 1.135689 0.163 Uiso 1 1 d R U . . .
H40C H 0.788734 0.331857 1.058679 0.163 Uiso 1 1 d R U . . .
S2 S 0.1088(8) 0.5431(6) 0.5187(7) 0.0725(10) Uani 0.153(3) 1 d D . P A 1
S2X S 0.1076(4) 0.4657(3) 0.5336(3) 0.0725(10) Uani 0.347(3) 1 d D . P A 2
O2B O 0.2009(8) 0.512(2) 0.5582(10) 0.090(5) Uani 0.347(3) 1 d D . P A 2
C42 C 0.0123(9) 0.5165(6) 0.5909(6) 0.140(4) Uani 1 1 d D . . . .
H42D H 0.051731 0.556884 0.565387 0.209 Uiso 0.307(5) 1 d R U P A 2
H42E H -0.017059 0.551194 0.629957 0.209 Uiso 0.307(5) 1 d R U P A 2
H42F H 0.059821 0.469964 0.629957 0.209 Uiso 0.307(5) 1 d R U P A 2
H42A H -0.059819 0.505604 0.545257 0.209 Uiso 0.693(5) 1 d R U P A 1
H42B H 0.038021 0.463134 0.630907 0.209 Uiso 0.693(5) 1 d R U P A 1
H42C H 0.012371 0.568274 0.630907 0.209 Uiso 0.693(5) 1 d R U P A 1
O2A O 0.2116(14) 0.522(6) 0.534(3) 0.090(5) Uani 0.153(3) 1 d D . 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 0.0181 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'
S S 0.3331 0.5567 '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
Cl2 Zn Cl1 117.73(6) . . ?
N5 Zn Cl1 99.12(10) . . ?
N5 Zn Cl2 100.33(9) . . ?
N13 Zn Cl1 118.91(10) . . ?
N13 Zn Cl2 123.23(10) . . ?
N13 Zn N5 74.40(14) . . ?
N13 Zn N16 73.34(14) . . ?
N16 Zn Cl1 95.78(11) . . ?
N16 Zn Cl2 97.73(10) . . ?
N16 Zn N5 147.73(15) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C11C 120.5(5) . . ?
C11C C1 H1 119.8 . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C4A 120.0(5) . . ?
C4A C4 H4 120.0 . . ?
C4 C4A N5 117.9(4) . . ?
C4 C4A C11C 120.0(4) . . ?
N5 C4A C11C 122.1(4) . . ?
C4A N5 Zn 126.4(3) . . ?
C6 N5 Zn 114.5(3) . . ?
C6 N5 C4A 119.0(4) . . ?
N5 C6 C6A 122.5(4) . . ?
N5 C6 N12 118.7(4) . . ?
N12 C6 C6A 118.8(4) . . ?
N7 C6A C6 129.2(4) . . ?
N7 C6A C11B 110.6(4) . . ?
C11B C6A C6 120.1(4) . . ?
C6A N7 H7 124.3 . . ?
C6A N7 C7A 108.0(4) . . ?
C7A N7 H7 126.3 . . ?
N7 C7A C8 128.4(5) . . ?
N7 C7A C11A 109.4(4) . . ?
C8 C7A C11A 122.2(5) . . ?
C7A C8 H8 121.2 . . ?
C7A C8 C9 117.5(6) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(6) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C11A 118.7(6) . . ?
C11A C11 H11 120.6 . . ?
C7A C11A C11 118.4(5) . . ?
C7A C11A C11B 106.8(4) . . ?
C11 C11A C11B 134.8(5) . . ?
C6A C11B C11A 105.2(4) . . ?
C6A C11B C11C 118.4(4) . . ?
C11C C11B C11A 136.3(4) . . ?
C1 C11C C4A 118.1(5) . . ?
C1 C11C C11B 124.1(5) . . ?
C4A C11C C11B 117.8(4) . . ?
C6 N12 H12 122.3 . . ?
N13 N12 C6 115.6(4) . . ?
N13 N12 H12 122.1 . . ?
N12 N13 Zn 116.7(3) . . ?
C14 N13 Zn 121.6(3) . . ?
C14 N13 N12 121.7(4) . . ?
N13 C14 C15 113.6(4) . . ?
N13 C14 C21 123.7(4) . . ?
C15 C14 C21 122.7(4) . . ?
N16 C15 C14 115.5(4) . . ?
N16 C15 C20 121.0(4) . . ?
C20 C15 C14 123.4(4) . . ?
C15 N16 Zn 115.9(3) . . ?
C17 N16 Zn 124.8(3) . . ?
C17 N16 C15 119.3(4) . . ?
N16 C17 H17 118.9 . . ?
N16 C17 C18 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.6 . . ?
C19 C20 C15 118.8(5) . . ?
C19 C20 H20 120.6 . . ?
C14 C21 H21A 109.4 . . ?
C14 C21 H21B 109.3 . . ?
C14 C21 H21C 109.7 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 S1 C41 107.0(6) . . ?
O1 S1 C40 104.4(6) . . ?
C41 S1 C40 99.6(5) . . ?
S1 C41 H41A 109.0 . . ?
S1 C41 H41B 110.4 . . ?
S1 C41 H41C 108.9 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S1 C40 H40A 109.6 . . ?
S1 C40 H40B 109.6 . . ?
S1 C40 H40C 109.2 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 S2 C42 82.4(5) 3_566 . ?
C42 S2 H42A 92.6(7) . 3_566 ?
C42 S2 H42A 17.4(3) 3_566 3_566 ?
O2A S2 C42 134(2) . . ?
O2A S2 C42 120(3) . 3_566 ?
O2A S2 H42A 103(3) . 3_566 ?
O2B S2X C42 122.3(8) . 3_566 ?
O2B S2X C42 112.8(12) . . ?
O2B S2X H42D 89.5 . . ?
O2B S2X H42F 110.1 . . ?
C42 S2X C42 85.8(4) . 3_566 ?
C42 S2X H42D 29.8 . . ?
C42 S2X H42D 82.5 3_566 . ?
C42 S2X H42F 110.1 3_566 . ?
C42 S2X H42F 29.6 . . ?
C42 S2X H42A 96.1(5) . 3_566 ?
C42 S2X H42A 21.5(3) 3_566 3_566 ?
H42D S2X H42F 53.8 . . ?
S2 C42 S2 97.6(5) 3_566 . ?
S2 C42 H42A 21.3 3_566 . ?
S2 C42 H42A 109.3 . . ?
S2 C42 H42B 109.6 . . ?
S2 C42 H42B 98.3 3_566 . ?
S2 C42 H42C 130.8 3_566 . ?
S2 C42 H42C 109.5 . . ?
S2X C42 H42D 60.2 . . ?
S2X C42 H42D 85.4 3_566 . ?
S2X C42 H42E 163.9 . . ?
S2X C42 H42E 97.4 3_566 . ?
S2X C42 H42F 66.4 . . ?
S2X C42 H42F 141.7 3_566 . ?
H42D C42 S2X 60.2 . . ?
H42D C42 H42D 0.0 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 S2X 163.9 . . ?
H42E C42 H42D 109.5 . . ?
H42E C42 H42E 0.0 . . ?
H42E C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
H42F C42 S2X 66.4 . . ?
H42F C42 H42D 109.5 . . ?
H42F C42 H42D 109.5 . . ?
H42F C42 H42E 109.5 . . ?
H42F C42 H42E 109.5 . . ?
H42F C42 H42F 0.0 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Zn Cl1 2.2939(14) . ?
Zn Cl2 2.2534(12) . ?
Zn N5 2.192(4) . ?
Zn N13 2.120(4) . ?
Zn N16 2.185(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.364(8) . ?
C1 C11C 1.411(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(7) . ?
C4 H4 0.9300 . ?
C4 C4A 1.399(7) . ?
C4A N5 1.401(5) . ?
C4A C11C 1.412(7) . ?
N5 C6 1.310(6) . ?
C6 C6A 1.408(6) . ?
C6 N12 1.389(5) . ?
C6A N7 1.370(6) . ?
C6A C11B 1.406(6) . ?
N7 H7 0.8850 . ?
N7 C7A 1.375(6) . ?
C7A C8 1.388(8) . ?
C7A C11A 1.408(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.360(8) . ?
C11 H11 0.9300 . ?
C11 C11A 1.411(7) . ?
C11A C11B 1.445(7) . ?
C11B C11C 1.419(7) . ?
N12 H12 0.8599 . ?
N12 N13 1.361(5) . ?
N13 C14 1.294(5) . ?
C14 C15 1.471(6) . ?
C14 C21 1.478(6) . ?
C15 N16 1.349(6) . ?
C15 C20 1.392(6) . ?
N16 C17 1.323(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.358(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(7) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9599 . ?
S1 O1 1.333(8) . ?
S1 C41 1.735(9) . ?
S1 C40 1.766(8) . ?
C41 H41A 0.9597 . ?
C41 H41B 0.9598 . ?
C41 H41C 0.9599 . ?
C40 H40A 0.9599 . ?
C40 H40B 0.9599 . ?
C40 H40C 0.9597 . ?
S2 C42 2.009(11) . ?
S2 C42 2.009(15) 3_566 ?
S2 H42A 1.168(14) 3_566 ?
S2 O2A 1.34(2) . ?
S2X O2B 1.35(2) . ?
S2X C42 1.955(11) 3_566 ?
S2X C42 1.933(9) . ?
S2X H42D 1.6773 . ?
S2X H42F 1.7817 . ?
S2X H42A 1.180(9) 3_566 ?
C42 H42D 0.9599 . ?
C42 H42D 0.9599 . ?
C42 H42E 0.9599 . ?
C42 H42E 0.9599 . ?
C42 H42F 0.9599 . ?
C42 H42F 0.9599 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9598 . ?
C42 H42C 0.9598 . ?
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
Zn N5 C6 C6A -177.9(3) . . . . ?
Zn N5 C6 N12 1.3(5) . . . . ?
Zn N13 C14 C15 2.9(5) . . . . ?
Zn N13 C14 C21 -177.2(3) . . . . ?
Zn N16 C17 C18 177.4(3) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C1 C11C C4A -0.6(7) . . . . ?
C2 C1 C11C C11B 179.6(4) . . . . ?
C2 C3 C4 C4A 0.4(8) . . . . ?
C3 C4 C4A N5 178.6(4) . . . . ?
C3 C4 C4A C11C -0.7(7) . . . . ?
C4 C4A N5 Zn -4.2(5) . . . . ?
C4 C4A N5 C6 179.4(4) . . . . ?
C4 C4A C11C C1 0.8(6) . . . . ?
C4 C4A C11C C11B -179.4(4) . . . . ?
C4A N5 C6 C6A -1.2(6) . . . . ?
C4A N5 C6 N12 178.1(3) . . . . ?
N5 C4A C11C C1 -178.5(4) . . . . ?
N5 C4A C11C C11B 1.3(6) . . . . ?
N5 C6 C6A N7 179.1(4) . . . . ?
N5 C6 C6A C11B 3.5(6) . . . . ?
N5 C6 N12 N13 0.4(5) . . . . ?
C6 C6A N7 C7A -177.0(4) . . . . ?
C6 C6A C11B C11A 176.4(4) . . . . ?
C6 C6A C11B C11C -3.3(6) . . . . ?
C6 N12 N13 Zn -2.0(4) . . . . ?
C6 N12 N13 C14 -178.9(4) . . . . ?
C6A C6 N12 N13 179.7(3) . . . . ?
C6A N7 C7A C8 -178.9(5) . . . . ?
C6A N7 C7A C11A 1.6(5) . . . . ?
C6A C11B C11C C1 -179.2(4) . . . . ?
C6A C11B C11C C4A 1.0(6) . . . . ?
N7 C6A C11B C11A 0.0(5) . . . . ?
N7 C6A C11B C11C -179.7(4) . . . . ?
N7 C7A C8 C9 -178.9(5) . . . . ?
N7 C7A C11A C11 178.2(4) . . . . ?
N7 C7A C11A C11B -1.6(5) . . . . ?
C7A C8 C9 C10 0.7(9) . . . . ?
C7A C11A C11B C6A 0.9(4) . . . . ?
C7A C11A C11B C11C -179.4(5) . . . . ?
C8 C7A C11A C11 -1.3(7) . . . . ?
C8 C7A C11A C11B 178.9(4) . . . . ?
C8 C9 C10 C11 -1.1(10) . . . . ?
C9 C10 C11 C11A 0.3(9) . . . . ?
C10 C11 C11A C7A 0.9(7) . . . . ?
C10 C11 C11A C11B -179.4(5) . . . . ?
C11 C11A C11B C6A -178.8(5) . . . . ?
C11 C11A C11B C11C 0.9(9) . . . . ?
C11A C7A C8 C9 0.5(8) . . . . ?
C11A C11B C11C C1 1.2(8) . . . . ?
C11A C11B C11C C4A -178.6(4) . . . . ?
C11B C6A N7 C7A -1.0(5) . . . . ?
C11C C1 C2 C3 0.4(8) . . . . ?
C11C C4A N5 Zn 175.1(3) . . . . ?
C11C C4A N5 C6 -1.3(6) . . . . ?
N12 C6 C6A N7 -0.2(6) . . . . ?
N12 C6 C6A C11B -175.8(4) . . . . ?
N12 N13 C14 C15 179.7(3) . . . . ?
N12 N13 C14 C21 -0.3(6) . . . . ?
N13 C14 C15 N16 -2.6(5) . . . . ?
N13 C14 C15 C20 176.6(4) . . . . ?
C14 C15 N16 Zn 1.3(4) . . . . ?
C14 C15 N16 C17 179.9(4) . . . . ?
C14 C15 C20 C19 -179.2(4) . . . . ?
C15 N16 C17 C18 -1.1(7) . . . . ?
N16 C15 C20 C19 0.0(6) . . . . ?
N16 C17 C18 C19 0.9(7) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C18 C19 C20 C15 -0.1(7) . . . . ?
C20 C15 N16 Zn -178.0(3) . . . . ?
C20 C15 N16 C17 0.6(6) . . . . ?
C21 C14 C15 N16 177.4(4) . . . . ?
C21 C14 C15 C20 -3.4(6) . . . . ?
