#------------------------------------------------------------------------------
#$Date: 2024-03-13 03:12:23 +0200 (Wed, 13 Mar 2024) $
#$Revision: 290471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248305.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_7248305
loop_
_publ_author_name
'Marner, Michael'
'Kulhanek, Niclas'
'Eichberg, Johanna'
'Hardes, Kornelia'
'Dal-Molin, Michael'
'Rybniker, Jan'
'Kirchner, Michael'
'Schäberle, Till'
'Goettlich, Richard'
_publ_section_title
;
 Design, synthesis and antimycobacterial activity of
 Imidazo[1,5-a]quinolines and their Zinc-complexes
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D4MD00086B
_journal_year                    2024
_chemical_formula_sum            'C24 H21 Cl2 N3 O S Zn'
_chemical_formula_weight         535.77
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                72.831(3)
_cell_angle_beta                 71.099(3)
_cell_angle_gamma                79.124(4)
_cell_formula_units_Z            4
_cell_length_a                   11.4375(11)
_cell_length_b                   12.7938(11)
_cell_length_c                   17.4125(14)
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.21
_cell_volume                     2290.9(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'APEX4 v2021.10-0 (Bruker-AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CMOS-PHOTONIII-C14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            212394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         1.957
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   0.7428
_exptl_transmission_factor_min   0.6316
_refine_diff_density_max         1.496
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0333P)²+3.2665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9467
_reflns_number_total             11370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4md00086b2.cif
_cod_data_source_block           D8K22072_a
_cod_database_code               7248305
_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_min   0.490
_shelx_estimated_absorpt_t_max   0.896
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 0.03114(2) 0.73323(2) 0.20734(2) 0.01385(6) Uani 1 1 d . . . . .
Zn2 Zn 0.50518(2) 0.73457(2) 0.71140(2) 0.01337(6) Uani 1 1 d . . . . .
Cl1 Cl -0.16157(5) 0.80219(5) 0.21338(4) 0.02160(12) Uani 1 1 d . . . . .
Cl2 Cl 0.18953(5) 0.82984(4) 0.12633(3) 0.02127(12) Uani 1 1 d . . . . .
Cl3 Cl 0.30663(5) 0.79477(5) 0.73054(4) 0.02090(11) Uani 1 1 d . . . . .
Cl4 Cl 0.65301(5) 0.83167(4) 0.61415(3) 0.01853(11) Uani 1 1 d . . . . .
S5 S 0.52365(5) 0.17435(5) 0.58291(4) 0.02114(12) Uani 1 1 d . . . . .
S6 S 1.01936(6) 0.15948(5) 1.04198(4) 0.02666(14) Uani 1 1 d . . . . .
N1 N 0.05806(16) 0.56953(15) 0.20471(11) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.04339(19) 0.53023(19) 0.14485(13) 0.0165(4) Uani 1 1 d . . . . .
H1 H 0.020092 0.580558 0.098590 0.020 Uiso 1 1 calc R U . . .
N2 N 0.06805(16) 0.66286(14) 0.31979(11) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.12489(16) 0.60686(14) 0.43573(11) 0.0122(3) Uani 1 1 d . . . . .
N4 N 0.54002(16) 0.57108(15) 0.70905(11) 0.0133(3) Uani 1 1 d . . . . .
N5 N 0.55713(16) 0.67027(14) 0.81801(11) 0.0130(3) Uani 1 1 d . . . . .
N6 N 0.61981(16) 0.61989(14) 0.93171(11) 0.0115(3) Uani 1 1 d . . . . .
O7 O 0.47336(18) 0.28841(14) 0.54550(13) 0.0305(4) Uani 1 1 d . . . . .
O8 O 0.97645(19) 0.28059(15) 1.02834(13) 0.0346(5) Uani 1 1 d . . . . .
C2 C 0.0612(2) 0.41898(19) 0.14870(14) 0.0174(4) Uani 1 1 d . . . . .
H2 H 0.046725 0.392480 0.107369 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2387(2) 0.48514(19) 0.62242(14) 0.0190(4) Uani 1 1 d . . . . .
H11 H 0.274520 0.416209 0.648718 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2218(2) 0.5741(2) 0.65562(14) 0.0195(4) Uani 1 1 d . . . . .
H12 H 0.249037 0.567429 0.703080 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1645(2) 0.67384(19) 0.61894(14) 0.0185(4) Uani 1 1 d . . . . .
H13 H 0.150279 0.734461 0.642944 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1279(2) 0.68610(18) 0.54826(13) 0.0162(4) Uani 1 1 d . . . . .
H14 H 0.086569 0.753915 0.524992 0.019 Uiso 1 1 calc R U . . .
C15 C 0.15205(19) 0.59865(18) 0.51135(13) 0.0139(4) Uani 1 1 d . . . . .
C16 C 0.08486(18) 0.69633(17) 0.37959(13) 0.0123(4) Uani 1 1 d . . . . .
C17 C 0.0649(2) 0.81330(17) 0.38028(13) 0.0136(4) Uani 1 1 d . . . . .
C18 C 0.1599(2) 0.86739(19) 0.38033(14) 0.0176(4) Uani 1 1 d . . . . .
H18 H 0.238459 0.827813 0.382307 0.021 Uiso 1 1 calc R U . . .
C19 C 0.1405(2) 0.9783(2) 0.37750(15) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.205159 1.014469 0.378396 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0267(3) 1.0365(2) 0.37336(16) 0.0252(5) Uani 1 1 d . . . . .
H20 H 0.012946 1.112433 0.372307 0.030 Uiso 1 1 calc R U . . .
C21 C -0.0674(2) 0.9843(2) 0.37075(17) 0.0268(5) Uani 1 1 d . . . . .
H21 H -0.144661 1.024903 0.366425 0.032 Uiso 1 1 calc R U . . .
C22 C -0.0487(2) 0.87247(19) 0.37447(15) 0.0200(4) Uani 1 1 d . . . . .
H22 H -0.113154 0.836550 0.373055 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5281(2) 0.52994(18) 0.64958(14) 0.0158(4) Uani 1 1 d . . . . .
H23 H 0.504930 0.579048 0.602843 0.019 Uiso 1 1 calc R U . . .
C24 C 0.5486(2) 0.41831(19) 0.65420(14) 0.0173(4) Uani 1 1 d . . . . .
H24 H 0.538741 0.390631 0.611937 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5839(2) 0.34829(18) 0.72230(14) 0.0183(4) Uani 1 1 d . . . . .
H25 H 0.598547 0.271347 0.727075 0.022 Uiso 1 1 calc R U . . .
C26 C 0.5980(2) 0.38967(18) 0.78353(14) 0.0159(4) Uani 1 1 d . . . . .
H26 H 0.622712 0.341835 0.830119 0.019 Uiso 1 1 calc R U . . .
C27 C 0.57541(19) 0.50252(17) 0.77552(13) 0.0128(4) Uani 1 1 d . . . . .
C28 C 0.58683(19) 0.55819(17) 0.83458(13) 0.0123(4) Uani 1 1 d . . . . .
C29 C 0.62577(18) 0.52427(17) 0.90590(13) 0.0125(4) Uani 1 1 d . . . . .
C30 C 0.66773(19) 0.42068(17) 0.95305(13) 0.0143(4) Uani 1 1 d . . . . .
H30 H 0.671507 0.355498 0.936391 0.017 Uiso 1 1 calc R U . . .
C31 C 0.7021(2) 0.41551(18) 1.02139(14) 0.0164(4) Uani 1 1 d . . . . .
H31 H 0.728296 0.346116 1.053242 0.020 Uiso 1 1 calc R U . . .
C32 C 0.69955(19) 0.51349(18) 1.04683(13) 0.0142(4) Uani 1 1 d . . . . .
C33 C 0.7409(2) 0.50792(19) 1.11568(14) 0.0177(4) Uani 1 1 d . . . . .
H33 H 0.766942 0.438374 1.147426 0.021 Uiso 1 1 calc R U . . .
C34 C 0.7441(2) 0.6018(2) 1.13783(14) 0.0200(5) Uani 1 1 d . . . . .
H34 H 0.770756 0.596881 1.185207 0.024 Uiso 1 1 calc R U . . .
C35 C 0.7082(2) 0.7040(2) 1.09051(14) 0.0201(5) Uani 1 1 d . . . . .
H35 H 0.713249 0.768897 1.104738 0.024 Uiso 1 1 calc R U . . .
C36 C 0.6652(2) 0.71234(19) 1.02301(14) 0.0182(4) Uani 1 1 d . . . . .
H36 H 0.639227 0.782357 0.991784 0.022 Uiso 1 1 calc R U . . .
C37 C 0.66018(19) 0.61725(18) 1.00123(13) 0.0134(4) Uani 1 1 d . . . . .
C38 C 0.57616(19) 0.70691(17) 0.87588(13) 0.0121(4) Uani 1 1 d . . . . .
C39 C 0.6339(2) 0.89788(19) 0.81945(15) 0.0219(5) Uani 1 1 d . . . . .
H39 H 0.704299 0.872823 0.779706 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6132(3) 1.0077(2) 0.82050(17) 0.0287(6) Uani 1 1 d . . . . .
H40 H 0.671485 1.057071 0.783053 0.034 Uiso 1 1 calc R U . . .
C41 C 0.5091(3) 1.0456(2) 0.87531(17) 0.0277(5) Uani 1 1 d . . . . .
H41 H 0.495141 1.121151 0.875300 0.033 Uiso 1 1 calc R U . . .
C42 C 0.4243(2) 0.9738(2) 0.93070(17) 0.0286(6) Uani 1 1 d . . . . .
H42 H 0.351662 1.000351 0.968018 0.034 Uiso 1 1 calc R U . . .
C43 C 0.4458(2) 0.8630(2) 0.93156(15) 0.0226(5) Uani 1 1 d . . . . .
H43 H 0.388033 0.813665 0.969774 0.027 Uiso 1 1 calc R U . . .
C44 C 0.5519(2) 0.82424(17) 0.87644(13) 0.0134(4) Uani 1 1 d . . . . .
C45 C 0.3985(3) 0.0901(2) 0.62039(19) 0.0353(6) Uani 1 1 d . . . . .
H45A H 0.429877 0.013113 0.639465 0.053 Uiso 1 1 calc R U . . .
H45B H 0.362063 0.097625 0.575017 0.053 Uiso 1 1 calc R U . . .
H45C H 0.334954 0.113462 0.667229 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6101(2) 0.1171(2) 0.49727(15) 0.0249(5) Uani 1 1 d . . . . .
H46A H 0.635633 0.039022 0.518471 0.037 Uiso 1 1 calc R U . . .
H46B H 0.683947 0.156021 0.465735 0.037 Uiso 1 1 calc R U . . .
H46C H 0.558401 0.124497 0.460366 0.037 Uiso 1 1 calc R U . . .
C47 C 0.8834(3) 0.0891(2) 1.07708(18) 0.0340(6) Uani 1 1 d . . . . .
H47A H 0.905983 0.009838 1.095234 0.051 Uiso 1 1 calc R U . . .
H47B H 0.846111 0.104144 1.031067 0.051 Uiso 1 1 calc R U . . .
H47C H 0.823515 0.114800 1.124202 0.051 Uiso 1 1 calc R U . . .
C48 C 1.0537(3) 0.1199(2) 1.13964(19) 0.0367(7) Uani 1 1 d . . . . .
H48A H 1.066117 0.039484 1.157811 0.055 Uiso 1 1 calc R U . . .
H48B H 0.984403 0.147677 1.181628 0.055 Uiso 1 1 calc R U . . .
H48C H 1.129447 0.150664 1.133411 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1009(2) 0.34709(19) 0.21484(14) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.116300 0.270508 0.218154 0.022 Uiso 1 1 calc R U . . .
C4 C 0.11803(19) 0.38678(17) 0.27589(14) 0.0152(4) Uani 1 1 d . . . . .
H4 H 0.146583 0.338127 0.320618 0.018 Uiso 1 1 calc R U . . .
C5 C 0.09274(18) 0.49931(17) 0.27073(13) 0.0127(4) Uani 1 1 d . . . . .
C6 C 0.09914(19) 0.55151(17) 0.33331(13) 0.0128(4) Uani 1 1 d . . . . .
C7 C 0.13521(18) 0.51384(17) 0.40571(13) 0.0126(4) Uani 1 1 d . . . . .
C8 C 0.18016(19) 0.40911(18) 0.44964(14) 0.0158(4) Uani 1 1 d . . . . .
H8 H 0.184850 0.345380 0.430949 0.019 Uiso 1 1 calc R U . . .
C9 C 0.2160(2) 0.40120(18) 0.51793(14) 0.0174(4) Uani 1 1 d . . . . .
H9 H 0.250209 0.332080 0.545192 0.021 Uiso 1 1 calc R U . . .
C10 C 0.20347(19) 0.49511(18) 0.55023(13) 0.0158(4) 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'
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'
Zn Zn 0.2839 1.4301 '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'
O O 0.0106 0.0060 '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
N2 Zn1 N1 80.51(7) . . ?
N2 Zn1 Cl1 116.14(5) . . ?
N1 Zn1 Cl1 111.19(5) . . ?
N2 Zn1 Cl2 106.26(5) . . ?
N1 Zn1 Cl2 114.64(5) . . ?
Cl1 Zn1 Cl2 121.08(2) . . ?
N5 Zn2 N4 80.63(7) . . ?
N5 Zn2 Cl3 114.97(5) . . ?
N4 Zn2 Cl3 112.16(5) . . ?
N5 Zn2 Cl4 109.42(5) . . ?
N4 Zn2 Cl4 110.88(5) . . ?
Cl3 Zn2 Cl4 121.52(2) . . ?
O7 S5 C46 106.30(12) . . ?
O7 S5 C45 106.97(13) . . ?
C46 S5 C45 96.66(13) . . ?
O8 S6 C48 105.32(13) . . ?
O8 S6 C47 106.91(13) . . ?
C48 S6 C47 96.43(15) . . ?
C1 N1 C5 119.93(19) . . ?
C1 N1 Zn1 125.82(15) . . ?
C5 N1 Zn1 114.24(14) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C16 N2 C6 109.22(17) . . ?
C16 N2 Zn1 137.20(15) . . ?
C6 N2 Zn1 112.96(14) . . ?
C16 N3 C7 107.07(17) . . ?
C16 N3 C15 131.26(18) . . ?
C7 N3 C15 121.66(17) . . ?
C23 N4 C27 119.83(19) . . ?
C23 N4 Zn2 125.64(15) . . ?
C27 N4 Zn2 114.52(14) . . ?
C38 N5 C28 109.03(17) . . ?
C38 N5 Zn2 137.46(15) . . ?
C28 N5 Zn2 113.43(13) . . ?
C38 N6 C29 107.26(17) . . ?
C38 N6 C37 130.84(18) . . ?
C29 N6 C37 121.83(17) . . ?
C1 C2 C3 118.0(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C10 120.0(2) . . ?
C14 C15 N3 123.06(19) . . ?
C10 C15 N3 116.93(19) . . ?
N2 C16 N3 109.24(18) . . ?
N2 C16 C17 122.14(18) . . ?
N3 C16 C17 128.60(19) . . ?
C22 C17 C18 119.6(2) . . ?
C22 C17 C16 118.82(19) . . ?
C18 C17 C16 121.42(19) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
N4 C23 C24 122.2(2) . . ?
N4 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 118.0(2) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 118.8(2) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
N4 C27 C26 120.74(19) . . ?
N4 C27 C28 114.16(18) . . ?
C26 C27 C28 125.10(19) . . ?
N5 C28 C29 108.45(18) . . ?
N5 C28 C27 117.22(18) . . ?
C29 C28 C27 134.29(19) . . ?
C28 C29 N6 106.00(18) . . ?
C28 C29 C30 134.6(2) . . ?
N6 C29 C30 119.42(18) . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.1(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C37 118.6(2) . . ?
C33 C32 C31 120.7(2) . . ?
C37 C32 C31 120.68(19) . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.7(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.5(2) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C32 120.44(19) . . ?
C36 C37 N6 122.45(19) . . ?
C32 C37 N6 117.09(19) . . ?
N5 C38 N6 109.24(18) . . ?
N5 C38 C44 122.53(18) . . ?
N6 C38 C44 128.23(18) . . ?
C40 C39 C44 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C44 C39 H39 119.9 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.2(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 119.9(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.0(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 119.3(2) . . ?
C39 C44 C38 119.66(19) . . ?
C43 C44 C38 120.98(19) . . ?
S5 C45 H45A 109.5 . . ?
S5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
S5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
S5 C46 H46A 109.5 . . ?
S5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
S6 C47 H47A 109.5 . . ?
S6 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S6 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S6 C48 H48A 109.5 . . ?
S6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.5(2) . . ?
N1 C5 C6 114.57(18) . . ?
C4 C5 C6 124.88(19) . . ?
N2 C6 C7 108.55(18) . . ?
N2 C6 C5 117.48(18) . . ?
C7 C6 C5 133.9(2) . . ?
C6 C7 N3 105.89(18) . . ?
C6 C7 C8 134.5(2) . . ?
N3 C7 C8 119.59(19) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.4(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C15 118.7(2) . . ?
C11 C10 C9 120.7(2) . . ?
C15 C10 C9 120.5(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 N2 2.0430(17) . ?
Zn1 N1 2.0707(19) . ?
Zn1 Cl1 2.1950(6) . ?
Zn1 Cl2 2.2269(6) . ?
Zn2 N5 2.0260(17) . ?
Zn2 N4 2.0642(18) . ?
Zn2 Cl3 2.2051(6) . ?
Zn2 Cl4 2.2282(6) . ?
S5 O7 1.4998(18) . ?
S5 C46 1.776(3) . ?
S5 C45 1.788(3) . ?
S6 O8 1.506(2) . ?
S6 C48 1.775(3) . ?
S6 C47 1.786(3) . ?
N1 C1 1.350(3) . ?
N1 C5 1.355(3) . ?
C1 C2 1.384(3) . ?
C1 H1 0.9500 . ?
N2 C16 1.315(3) . ?
N2 C6 1.370(3) . ?
N3 C16 1.381(3) . ?
N3 C7 1.406(3) . ?
N3 C15 1.419(3) . ?
N4 C23 1.345(3) . ?
N4 C27 1.358(3) . ?
N5 C38 1.320(3) . ?
N5 C28 1.375(3) . ?
N6 C38 1.378(3) . ?
N6 C29 1.406(3) . ?
N6 C37 1.418(3) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C11 C12 1.378(3) . ?
C11 C10 1.404(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C10 1.412(3) . ?
C16 C17 1.474(3) . ?
C17 C22 1.392(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.462(3) . ?
C28 C29 1.377(3) . ?
C29 C30 1.426(3) . ?
C30 C31 1.349(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.440(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(3) . ?
C32 C37 1.407(3) . ?
C33 C34 1.375(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(3) . ?
C36 H36 0.9500 . ?
C38 C44 1.477(3) . ?
C39 C40 1.384(3) . ?
C39 C44 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(3) . ?
C6 C7 1.377(3) . ?
C7 C8 1.426(3) . ?
C8 C9 1.349(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.436(3) . ?
C9 H9 0.9500 . ?
