#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:22:04 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717731.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_7717731
loop_
_publ_author_name
'Mandal, Suman'
'Lahkar, Bikash'
'Muduli, Gopendra'
'Rawat, Arushi'
'Sahu, Abhilash'
'Tsutsumi, Osamu'
'Prabusankar, Ganesan'
_publ_section_title
;
 Fluorescent zinc(II) thione and selone complexes for light-emitting
 applications.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1384
_journal_page_last               1392
_journal_paper_doi               10.1039/d4dt02924k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H40 I2 N4 S2 Zn'
_chemical_formula_sum            'C42 H40 I2 N4 S2 Zn'
_chemical_formula_weight         984.07
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.777(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1471(17)
_cell_length_b                   18.739(3)
_cell_length_c                   22.137(4)
_cell_measurement_reflns_used    1688
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.11
_cell_measurement_theta_min      2.30
_cell_volume                     4160.0(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1543
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            148885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.351
_diffrn_reflns_theta_min         1.862
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0471
_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)+(0.0339P)²+4.6072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5740
_reflns_number_total             9316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02924k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7717729--7717732.cif.'
_cod_database_code               7717731
_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   0.719
_shelx_estimated_absorpt_t_min   0.666
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C42(H42), C38(H38)
1.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C23(H23A,H23B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C41(H41), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36)
1.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.42339(3) 0.31849(2) 0.47980(2) 0.07718(14) Uani 1 1 d . . . . .
I2 I 0.20189(4) 0.24304(2) 0.62445(2) 0.07268(14) Uani 1 1 d . . . . .
Zn1 Zn 0.19806(5) 0.29383(3) 0.51434(2) 0.04587(14) Uani 1 1 d . . . . .
S1 S 0.06913(12) 0.40082(6) 0.50405(5) 0.0505(3) Uani 1 1 d . . . . .
S2 S 0.07712(11) 0.20838(7) 0.44886(5) 0.0494(3) Uani 1 1 d . . . . .
N1 N 0.1643(3) 0.44315(19) 0.62083(16) 0.0474(9) Uani 1 1 d . . . . .
N2 N -0.0474(4) 0.4236(2) 0.60581(16) 0.0502(9) Uani 1 1 d . . . . .
C3 C 0.3654(4) 0.5713(2) 0.64919(19) 0.0466(11) Uani 1 1 d . . . . .
C4 C 0.1719(4) 0.2013(2) 0.39161(17) 0.0404(10) Uani 1 1 d . . . . .
N5 N 0.1515(4) 0.2336(2) 0.33667(16) 0.0501(9) Uani 1 1 d . . . . .
N6 N 0.2773(3) 0.15845(19) 0.39141(14) 0.0425(8) Uani 1 1 d . . . . .
C1 C 0.0618(4) 0.4228(2) 0.57878(19) 0.0438(10) Uani 1 1 d . . . . .
C2 C 0.1190(5) 0.4554(3) 0.6753(2) 0.0610(13) Uani 1 1 d . . . . .
H2 H 0.170241 0.469525 0.711789 0.073 Uiso 1 1 calc R U . . .
C41 C -0.0116(5) 0.4433(3) 0.6662(2) 0.0631(14) Uani 1 1 d . . . . .
H41 H -0.068465 0.447340 0.695171 0.076 Uiso 1 1 calc R U . . .
C42 C -0.1833(5) 0.4036(3) 0.5761(2) 0.0604(13) Uani 1 1 d . . . . .
H42 H -0.182203 0.400005 0.532005 0.072 Uiso 1 1 calc R U . . .
C5 C -0.2829(5) 0.4604(3) 0.5864(3) 0.0851(18) Uani 1 1 d . . . . .
H5A H -0.289261 0.463079 0.629208 0.128 Uiso 1 1 calc R U . . .
H5B H -0.368554 0.448715 0.563855 0.128 Uiso 1 1 calc R U . . .
H5C H -0.254121 0.505698 0.572843 0.128 Uiso 1 1 calc R U . . .
C6 C -0.2176(6) 0.3305(3) 0.5990(3) 0.099(2) Uani 1 1 d . . . . .
H6A H -0.151058 0.296697 0.591296 0.148 Uiso 1 1 calc R U . . .
H6B H -0.303109 0.315864 0.577961 0.148 Uiso 1 1 calc R U . . .
H6C H -0.220309 0.332868 0.642070 0.148 Uiso 1 1 calc R U . . .
C7 C 0.3030(4) 0.4492(3) 0.6087(2) 0.0547(12) Uani 1 1 d . . . . .
H7A H 0.302359 0.467630 0.567750 0.066 Uiso 1 1 calc R U . . .
H7B H 0.342951 0.402069 0.610560 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3868(4) 0.4973(3) 0.65365(19) 0.0486(11) Uani 1 1 d . . . . .
C9 C 0.4879(5) 0.4692(3) 0.6974(2) 0.0519(12) Uani 1 1 d . . . . .
C10 C 0.5722(5) 0.5177(3) 0.7366(2) 0.0594(13) Uani 1 1 d . . . . .
C11 C 0.5479(5) 0.5898(3) 0.7320(2) 0.0630(14) Uani 1 1 d . . . . .
H11 H 0.600974 0.620442 0.758351 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4477(5) 0.6184(3) 0.6898(2) 0.0538(12) Uani 1 1 d . . . . .
C13 C 0.2649(5) 0.6028(3) 0.6059(2) 0.0582(12) Uani 1 1 d . . . . .
H13 H 0.208895 0.573373 0.579672 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2479(6) 0.6739(3) 0.6016(3) 0.0711(15) Uani 1 1 d . . . . .
H14 H 0.181321 0.692743 0.572378 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3303(6) 0.7200(3) 0.6410(3) 0.0779(17) Uani 1 1 d . . . . .
H15 H 0.318904 0.769143 0.637196 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4251(6) 0.6935(3) 0.6841(3) 0.0721(15) Uani 1 1 d . . . . .
H16 H 0.476891 0.724510 0.710716 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6794(6) 0.4893(4) 0.7789(2) 0.0779(17) Uani 1 1 d . . . . .
H17 H 0.734268 0.520515 0.803931 0.094 Uiso 1 1 calc R U . . .
C18 C 0.7032(7) 0.4203(5) 0.7836(3) 0.095(2) Uani 1 1 d . . . . .
H18 H 0.774681 0.403626 0.811312 0.114 Uiso 1 1 calc R U . . .
C19 C 0.6217(7) 0.3720(4) 0.7470(3) 0.089(2) Uani 1 1 d . . . . .
H19 H 0.639147 0.323353 0.751168 0.107 Uiso 1 1 calc R U . . .
C20 C 0.5155(5) 0.3951(3) 0.7048(2) 0.0684(14) Uani 1 1 d . . . . .
H20 H 0.462026 0.362016 0.681173 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2435(5) 0.2101(3) 0.3027(2) 0.0627(13) Uani 1 1 d . . . . .
H21 H 0.249340 0.223698 0.262769 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3241(5) 0.1640(3) 0.33644(19) 0.0551(12) Uani 1 1 d . . . . .
H22 H 0.397054 0.140338 0.325052 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3374(5) 0.1153(2) 0.44428(19) 0.0501(11) Uani 1 1 d . . . . .
H23A H 0.267687 0.100272 0.467010 0.060 Uiso 1 1 calc R U . . .
H23B H 0.399545 0.144749 0.471104 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4090(4) 0.0508(2) 0.42641(18) 0.0460(11) Uani 1 1 d . . . . .
C25 C 0.5497(5) 0.0497(3) 0.4352(2) 0.0522(12) Uani 1 1 d . . . . .
C26 C 0.6307(5) 0.1102(3) 0.4552(2) 0.0669(14) Uani 1 1 d . . . . .
H26 H 0.590528 0.153165 0.462995 0.080 Uiso 1 1 calc R U . . .
C27 C 0.7656(6) 0.1054(4) 0.4630(3) 0.089(2) Uani 1 1 d . . . . .
H27 H 0.816847 0.145421 0.475353 0.107 Uiso 1 1 calc R U . . .
C28 C 0.8292(7) 0.0410(5) 0.4527(3) 0.098(2) Uani 1 1 d . . . . .
H28 H 0.921849 0.038641 0.458648 0.118 Uiso 1 1 calc R U . . .
C29 C 0.7578(7) -0.0167(4) 0.4345(3) 0.086(2) Uani 1 1 d . . . . .
H29 H 0.801901 -0.059093 0.428616 0.104 Uiso 1 1 calc R U . . .
C30 C 0.6158(5) -0.0156(3) 0.4238(2) 0.0631(14) Uani 1 1 d . . . . .
C31 C 0.5385(7) -0.0751(3) 0.4027(2) 0.0778(18) Uani 1 1 d . . . . .
H31 H 0.581864 -0.117262 0.395431 0.093 Uiso 1 1 calc R U . . .
C32 C 0.4007(7) -0.0740(3) 0.3923(2) 0.0689(14) Uani 1 1 d . . . . .
C33 C 0.3241(10) -0.1348(4) 0.3723(3) 0.106(2) Uani 1 1 d . . . . .
H33 H 0.366514 -0.177252 0.365095 0.127 Uiso 1 1 calc R U . . .
C34 C 0.1883(10) -0.1315(5) 0.3634(4) 0.124(3) Uani 1 1 d . . . . .
H34 H 0.138377 -0.171991 0.350980 0.149 Uiso 1 1 calc R U . . .
C35 C 0.1248(8) -0.0685(5) 0.3727(3) 0.108(2) Uani 1 1 d . . . . .
H35 H 0.032090 -0.066882 0.365474 0.130 Uiso 1 1 calc R U . . .
C36 C 0.1928(6) -0.0092(3) 0.3918(2) 0.0765(16) Uani 1 1 d . . . . .
H36 H 0.146542 0.032608 0.397198 0.092 Uiso 1 1 calc R U . . .
C37 C 0.3353(5) -0.0092(3) 0.4042(2) 0.0580(12) Uani 1 1 d . . . . .
C38 C 0.0447(5) 0.2859(3) 0.3172(2) 0.0721(15) Uani 1 1 d . . . . .
H38 H -0.000625 0.295583 0.352404 0.086 Uiso 1 1 calc R U . . .
C39 C 0.0996(8) 0.3536(4) 0.2987(4) 0.135(3) Uani 1 1 d . . . . .
H39A H 0.158800 0.373364 0.332540 0.202 Uiso 1 1 calc R U . . .
H39B H 0.028092 0.386524 0.286184 0.202 Uiso 1 1 calc R U . . .
H39C H 0.147729 0.345280 0.265247 0.202 Uiso 1 1 calc R U . . .
C40 C -0.0552(6) 0.2521(4) 0.2682(3) 0.108(2) Uani 1 1 d . . . . .
H40A H -0.013916 0.243232 0.232657 0.163 Uiso 1 1 calc R U . . .
H40B H -0.129537 0.283804 0.257619 0.163 Uiso 1 1 calc R U . . .
H40C H -0.085828 0.207912 0.282943 0.163 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 0.0033 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'
I I -0.4742 1.8119 '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'
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
I1 Zn1 I2 117.24(2) . . ?
S1 Zn1 I1 108.75(4) . . ?
S1 Zn1 I2 108.99(3) . . ?
S2 Zn1 I1 109.96(3) . . ?
S2 Zn1 I2 104.89(4) . . ?
S2 Zn1 S1 106.49(5) . . ?
C1 S1 Zn1 102.31(15) . . ?
C4 S2 Zn1 102.03(14) . . ?
C1 N1 C2 109.2(4) . . ?
C1 N1 C7 123.8(4) . . ?
C2 N1 C7 127.0(4) . . ?
C1 N2 C41 108.8(4) . . ?
C1 N2 C42 125.2(4) . . ?
C41 N2 C42 125.9(4) . . ?
C8 C3 C12 119.7(4) . . ?
C8 C3 C13 123.1(4) . . ?
C13 C3 C12 117.2(4) . . ?
N5 C4 S2 127.5(3) . . ?
N6 C4 S2 126.1(3) . . ?
N6 C4 N5 106.2(3) . . ?
C4 N5 C21 109.3(4) . . ?
C4 N5 C38 124.5(4) . . ?
C21 N5 C38 126.1(4) . . ?
C4 N6 C22 110.0(3) . . ?
C4 N6 C23 124.0(3) . . ?
C22 N6 C23 125.9(4) . . ?
N1 C1 S1 126.4(3) . . ?
N2 C1 S1 126.5(3) . . ?
N2 C1 N1 107.1(4) . . ?
N1 C2 H2 126.3 . . ?
C41 C2 N1 107.3(4) . . ?
C41 C2 H2 126.3 . . ?
N2 C41 H41 126.2 . . ?
C2 C41 N2 107.6(4) . . ?
C2 C41 H41 126.2 . . ?
N2 C42 H42 108.0 . . ?
N2 C42 C5 110.6(4) . . ?
N2 C42 C6 109.0(4) . . ?
C5 C42 H42 108.0 . . ?
C5 C42 C6 113.1(5) . . ?
C6 C42 H42 108.0 . . ?
C42 C5 H5A 109.5 . . ?
C42 C5 H5B 109.5 . . ?
C42 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C42 C6 H6A 109.5 . . ?
C42 C6 H6B 109.5 . . ?
C42 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
N1 C7 C8 112.6(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C3 C8 C7 118.6(4) . . ?
C9 C8 C3 120.5(4) . . ?
C9 C8 C7 120.8(4) . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 C20 123.8(5) . . ?
C20 C9 C10 117.3(5) . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 C17 121.8(5) . . ?
C17 C10 C9 118.8(5) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C3 118.9(5) . . ?
C11 C12 C16 122.3(5) . . ?
C16 C12 C3 118.8(5) . . ?
C3 C13 H13 118.9 . . ?
C14 C13 C3 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C12 C16 H16 119.5 . . ?
C15 C16 C12 121.0(5) . . ?
C15 C16 H16 119.5 . . ?
C10 C17 H17 119.0 . . ?
C18 C17 C10 122.1(6) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(6) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19 119.4 . . ?
C9 C20 H20 119.9 . . ?
C19 C20 C9 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
N5 C21 H21 125.9 . . ?
C22 C21 N5 108.2(4) . . ?
C22 C21 H21 125.9 . . ?
N6 C22 H22 126.9 . . ?
C21 C22 N6 106.2(4) . . ?
C21 C22 H22 126.9 . . ?
N6 C23 H23A 109.0 . . ?
N6 C23 H23B 109.0 . . ?
N6 C23 C24 113.1(3) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C25 C24 C23 119.8(4) . . ?
C37 C24 C23 119.2(4) . . ?
C37 C24 C25 120.9(4) . . ?
C24 C25 C26 123.6(4) . . ?
C24 C25 C30 118.5(5) . . ?
C26 C25 C30 117.9(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(7) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 121.9(6) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 118.1(6) . . ?
C31 C30 C25 118.9(5) . . ?
C31 C30 C29 123.0(6) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 C30 123.0(5) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 122.3(6) . . ?
C31 C32 C37 117.9(5) . . ?
C33 C32 C37 119.7(6) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(8) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.1(6) . . ?
C37 C36 H36 119.4 . . ?
C24 C37 C32 120.7(5) . . ?
C24 C37 C36 122.6(5) . . ?
C32 C37 C36 116.7(5) . . ?
N5 C38 H38 107.7 . . ?
N5 C38 C40 108.4(5) . . ?
C39 C38 N5 111.2(5) . . ?
C39 C38 H38 107.7 . . ?
C39 C38 C40 113.7(6) . . ?
C40 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
I1 Zn1 2.5613(7) . ?
I2 Zn1 2.6113(7) . ?
Zn1 S1 2.3857(13) . ?
Zn1 S2 2.3725(13) . ?
S1 C1 1.717(4) . ?
S2 C4 1.709(4) . ?
N1 C1 1.341(5) . ?
N1 C2 1.373(5) . ?
N1 C7 1.476(5) . ?
N2 C1 1.337(5) . ?
N2 C41 1.380(6) . ?
N2 C42 1.483(6) . ?
C3 C8 1.405(6) . ?
C3 C12 1.434(6) . ?
C3 C13 1.417(6) . ?
C4 N5 1.346(5) . ?
C4 N6 1.337(5) . ?
N5 C21 1.358(6) . ?
N5 C38 1.476(6) . ?
N6 C22 1.376(5) . ?
N6 C23 1.476(5) . ?
C2 H2 0.9300 . ?
C2 C41 1.329(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9800 . ?
C42 C5 1.510(7) . ?
C42 C6 1.518(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(6) . ?
C8 C9 1.402(6) . ?
C9 C10 1.444(7) . ?
C9 C20 1.422(7) . ?
C10 C11 1.373(7) . ?
C10 C17 1.425(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(7) . ?
C12 C16 1.428(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.409(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.343(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.317(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.337(6) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.494(6) . ?
C24 C25 1.411(6) . ?
C24 C37 1.397(6) . ?
C25 C26 1.430(7) . ?
C25 C30 1.437(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.404(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.329(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.425(8) . ?
C30 C31 1.402(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(8) . ?
C32 C33 1.411(9) . ?
C32 C37 1.428(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.364(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.342(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.429(7) . ?
C38 H38 0.9800 . ?
C38 C39 1.470(9) . ?
C38 C40 1.507(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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 S1 C1 N1 66.8(4) . . . . ?
Zn1 S1 C1 N2 -114.0(4) . . . . ?
Zn1 S2 C4 N5 -98.6(4) . . . . ?
Zn1 S2 C4 N6 86.0(4) . . . . ?
S2 C4 N5 C21 -175.6(4) . . . . ?
S2 C4 N5 C38 4.1(7) . . . . ?
S2 C4 N6 C22 176.6(3) . . . . ?
S2 C4 N6 C23 -6.7(6) . . . . ?
N1 C2 C41 N2 -0.1(6) . . . . ?
N1 C7 C8 C3 -73.0(5) . . . . ?
N1 C7 C8 C9 109.6(5) . . . . ?
C3 C8 C9 C10 -1.8(6) . . . . ?
C3 C8 C9 C20 179.9(4) . . . . ?
C3 C12 C16 C15 -1.2(8) . . . . ?
C3 C13 C14 C15 -0.6(8) . . . . ?
C4 N5 C21 C22 -1.3(6) . . . . ?
C4 N5 C38 C39 123.4(6) . . . . ?
C4 N5 C38 C40 -110.8(5) . . . . ?
C4 N6 C22 C21 -1.1(5) . . . . ?
C4 N6 C23 C24 154.5(4) . . . . ?
N5 C4 N6 C22 0.3(5) . . . . ?
N5 C4 N6 C23 177.1(4) . . . . ?
N5 C21 C22 N6 1.4(6) . . . . ?
N6 C4 N5 C21 0.6(5) . . . . ?
N6 C4 N5 C38 -179.8(4) . . . . ?
N6 C23 C24 C25 105.2(5) . . . . ?
N6 C23 C24 C37 -78.2(5) . . . . ?
C1 N1 C2 C41 -0.7(6) . . . . ?
C1 N1 C7 C8 158.8(4) . . . . ?
C1 N2 C41 C2 0.9(6) . . . . ?
C1 N2 C42 C5 -130.1(5) . . . . ?
C1 N2 C42 C6 104.9(5) . . . . ?
C2 N1 C1 S1 -179.4(3) . . . . ?
C2 N1 C1 N2 1.3(5) . . . . ?
C2 N1 C7 C8 -22.7(7) . . . . ?
C41 N2 C1 S1 179.3(4) . . . . ?
C41 N2 C1 N1 -1.4(5) . . . . ?
C41 N2 C42 C5 52.7(6) . . . . ?
C41 N2 C42 C6 -72.3(6) . . . . ?
C42 N2 C1 S1 1.7(7) . . . . ?
C42 N2 C1 N1 -179.0(4) . . . . ?
C42 N2 C41 C2 178.5(4) . . . . ?
C7 N1 C1 S1 -0.6(6) . . . . ?
C7 N1 C1 N2 -179.9(4) . . . . ?
C7 N1 C2 C41 -179.5(4) . . . . ?
C7 C8 C9 C10 175.5(4) . . . . ?
C7 C8 C9 C20 -2.8(7) . . . . ?
C8 C3 C12 C11 0.9(6) . . . . ?
C8 C3 C12 C16 179.5(4) . . . . ?
C8 C3 C13 C14 -178.6(4) . . . . ?
C8 C9 C10 C11 2.8(6) . . . . ?
C8 C9 C10 C17 -176.7(4) . . . . ?
C8 C9 C20 C19 176.6(5) . . . . ?
C9 C10 C11 C12 -2.0(7) . . . . ?
C9 C10 C17 C18 -0.5(8) . . . . ?
C10 C9 C20 C19 -1.7(7) . . . . ?
C10 C11 C12 C3 0.2(7) . . . . ?
C10 C11 C12 C16 -178.3(5) . . . . ?
C10 C17 C18 C19 -0.7(10) . . . . ?
C11 C10 C17 C18 180.0(6) . . . . ?
C11 C12 C16 C15 177.4(5) . . . . ?
C12 C3 C8 C7 -177.4(4) . . . . ?
C12 C3 C8 C9 0.0(6) . . . . ?
C12 C3 C13 C14 1.4(7) . . . . ?
C13 C3 C8 C7 2.6(6) . . . . ?
C13 C3 C8 C9 180.0(4) . . . . ?
C13 C3 C12 C11 -179.1(4) . . . . ?
C13 C3 C12 C16 -0.6(6) . . . . ?
C13 C14 C15 C16 -1.2(9) . . . . ?
C14 C15 C16 C12 2.1(9) . . . . ?
C17 C10 C11 C12 177.5(5) . . . . ?
C17 C18 C19 C20 0.7(10) . . . . ?
C18 C19 C20 C9 0.5(8) . . . . ?
C20 C9 C10 C11 -178.8(4) . . . . ?
C20 C9 C10 C17 1.7(6) . . . . ?
C21 N5 C38 C39 -57.0(8) . . . . ?
C21 N5 C38 C40 68.7(7) . . . . ?
C22 N6 C23 C24 -29.2(6) . . . . ?
C23 N6 C22 C21 -177.8(4) . . . . ?
C23 C24 C25 C26 -6.3(6) . . . . ?
C23 C24 C25 C30 173.4(4) . . . . ?
C23 C24 C37 C32 -173.8(4) . . . . ?
C23 C24 C37 C36 6.5(7) . . . . ?
C24 C25 C26 C27 179.7(5) . . . . ?
C24 C25 C30 C29 -178.2(4) . . . . ?
C24 C25 C30 C31 1.8(6) . . . . ?
C25 C24 C37 C32 2.7(7) . . . . ?
C25 C24 C37 C36 -176.9(4) . . . . ?
C25 C26 C27 C28 -1.1(8) . . . . ?
C25 C30 C31 C32 0.0(7) . . . . ?
C26 C25 C30 C29 1.5(6) . . . . ?
C26 C25 C30 C31 -178.5(4) . . . . ?
C26 C27 C28 C29 0.6(9) . . . . ?
C27 C28 C29 C30 1.1(9) . . . . ?
C28 C29 C30 C25 -2.1(8) . . . . ?
C28 C29 C30 C31 177.9(5) . . . . ?
C29 C30 C31 C32 180.0(5) . . . . ?
C30 C25 C26 C27 0.0(7) . . . . ?
C30 C31 C32 C33 -178.7(5) . . . . ?
C30 C31 C32 C37 -0.5(8) . . . . ?
C31 C32 C33 C34 179.1(7) . . . . ?
C31 C32 C37 C24 -0.9(7) . . . . ?
C31 C32 C37 C36 178.8(5) . . . . ?
C32 C33 C34 C35 1.3(12) . . . . ?
C33 C32 C37 C24 177.4(5) . . . . ?
C33 C32 C37 C36 -3.0(7) . . . . ?
C33 C34 C35 C36 -1.5(13) . . . . ?
C34 C35 C36 C37 -0.7(11) . . . . ?
C35 C36 C37 C24 -177.5(5) . . . . ?
C35 C36 C37 C32 2.9(8) . . . . ?
C37 C24 C25 C26 177.2(4) . . . . ?
C37 C24 C25 C30 -3.1(6) . . . . ?
C37 C32 C33 C34 0.9(10) . . . . ?
C38 N5 C21 C22 179.1(5) . . . . ?
