#------------------------------------------------------------------------------
#$Date: 2022-06-22 01:34:22 +0300 (Wed, 22 Jun 2022) $
#$Revision: 276137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/50/7245088.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_7245088
loop_
_publ_author_name
'Araškov, Jovana B.'
'Višnjevac, Aleksandar'
'Popović, Jasminka'
'Blagojević, Vladimir'
'Fernandes, Henrique S.'
'Sousa, Sérgio F.'
'Novaković, Irena'
'Padrón, José M.'
'Holló, Berta Barta'
'Monge, Miguel'
'Rodríguez-Castillo, María'
'López-de-Luzuriaga, José M.'
'Filipović, Nenad R.'
'Todorović, Tamara R.'
_publ_section_title
;
 Zn(ii) complexes with thiazolyl--hydrazones: structure, intermolecular
 interactions, photophysical properties, computational study and
 anticancer activity
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00443G
_journal_year                    2022
_chemical_formula_sum            'C32.5 H29.5 N10 O7.5 S2 Zn'
_chemical_formula_weight         809.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-09T16:18:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-04-23 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5746(2)
_cell_length_b                   11.1621(2)
_cell_length_c                   22.8957(3)
_cell_measurement_reflns_used    7592
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      75.548
_cell_measurement_theta_min      3.234
_cell_volume                     3594.25(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0700918
_diffrn_orient_matrix_UB_12      -0.0493329
_diffrn_orient_matrix_UB_13      0.034065
_diffrn_orient_matrix_UB_21      0.0701727
_diffrn_orient_matrix_UB_22      0.0333983
_diffrn_orient_matrix_UB_23      0.0607644
_diffrn_orient_matrix_UB_31      -0.0467206
_diffrn_orient_matrix_UB_32      0.1244169
_diffrn_orient_matrix_UB_33      -0.0029167
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19334
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.115
_diffrn_reflns_theta_min         3.142
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.58
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.57608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       prism
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0846P)²+7.4481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.19
_refine_ls_wR_factor_ref         0.1969
_reflns_Friedel_coverage         0
_reflns_number_gt                6446
_reflns_number_total             7392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00443g2.cif
_cod_data_source_block           3-NO3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32.50 H29.50 N10 O7.50 S2 Zn'
_cod_database_code               7245088
loop_
_symmetry_equiv_pos_as_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
C1 C 0.3895(4) 0.3138(6) -0.2033(2) 0.0610(14) Uani 1 1 d . . . . .
H1A H 0.368421 0.289431 -0.244879 0.092 Uiso 1 1 calc R U . . .
H1B H 0.455769 0.334358 -0.193826 0.092 Uiso 1 1 calc R U . . .
H1C H 0.353518 0.38218 -0.196774 0.092 Uiso 1 1 calc R U . . .
C2 C 0.3753(3) 0.2129(5) -0.16328(19) 0.0499(11) Uani 1 1 d . . . . .
C3 C 0.3227(3) 0.1109(5) -0.18606(19) 0.0533(12) Uani 1 1 d . . . . .
H3 H 0.294293 0.105428 -0.227397 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3116(3) 0.0177(5) -0.14866(19) 0.0479(11) Uani 1 1 d . . . . .
H4 H 0.275048 -0.048577 -0.164843 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3553(3) 0.0230(4) -0.08660(18) 0.0435(10) Uani 1 1 d . . . . .
C6 C 0.4071(3) 0.1250(5) -0.06344(18) 0.0452(10) Uani 1 1 d . . . . .
H6 H 0.43614 0.130227 -0.022181 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4158(3) 0.2184(5) -0.10106(19) 0.0480(11) Uani 1 1 d . . . . .
H7 H 0.44953 0.286477 -0.084528 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3499(3) -0.0789(4) -0.04695(18) 0.0438(10) Uani 1 1 d . . . . .
C10 C 0.3418(3) -0.1583(4) 0.04034(19) 0.0441(10) Uani 1 1 d . . . . .
C11 C 0.3565(3) -0.1968(5) -0.0597(2) 0.0497(11) Uani 1 1 d . . . . .
C14 C 0.2535(3) -0.0466(5) 0.15693(18) 0.0458(10) Uani 1 1 d . . . . .
C15 C 0.2065(3) 0.0673(4) 0.16098(17) 0.0406(9) Uani 1 1 d . . . . .
C17 C 0.1580(3) 0.2486(4) 0.11518(19) 0.0454(10) Uani 1 1 d . . . . .
H17 H 0.154354 0.301621 0.083318 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1173(3) 0.2823(5) 0.1613(2) 0.0531(11) Uani 1 1 d . . . . .
H18 H 0.087494 0.356217 0.160322 0.064 Uiso 1 1 calc R U . . .
C19 C 0.1223(3) 0.2036(5) 0.2086(2) 0.0539(12) Uani 1 1 d . . . . .
H19 H 0.095934 0.223786 0.240111 0.065 Uiso 1 1 calc R U . . .
C20 C 0.1672(3) 0.0940(5) 0.20846(18) 0.0480(11) Uani 1 1 d . . . . .
H20 H 0.170944 0.03941 0.239663 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1144(3) -0.4581(5) 0.0331(3) 0.0594(13) Uani 1 1 d . . . . .
H21A H 0.085153 -0.516444 0.00317 0.089 Uiso 1 1 calc R U . . .
H21B H 0.085074 -0.460659 0.065994 0.089 Uiso 1 1 calc R U . . .
H21C H 0.180981 -0.475433 0.047871 0.089 Uiso 1 1 calc R U . . .
C22 C 0.1019(3) -0.3354(4) 0.0051(2) 0.0460(10) Uani 1 1 d . . . . .
C23 C 0.0937(3) -0.2340(4) 0.03912(19) 0.0446(10) Uani 1 1 d . . . . .
H23 H 0.088919 -0.243347 0.078576 0.053 Uiso 1 1 calc R U . . .
C24 C 0.0925(3) -0.1193(4) 0.01524(18) 0.0398(9) Uani 1 1 d . . . . .
H24 H 0.086898 -0.052979 0.038649 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0998(2) -0.1036(4) -0.04395(17) 0.0381(8) Uani 1 1 d . . . . .
C26 C 0.1038(3) -0.2060(4) -0.07862(19) 0.0446(10) Uani 1 1 d . . . . .
H26 H 0.106158 -0.197501 -0.118599 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1042(3) -0.3193(4) -0.0543(2) 0.0469(10) Uani 1 1 d . . . . .
H27 H 0.10598 -0.385943 -0.078394 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1064(2) 0.0172(4) -0.06796(17) 0.0386(9) Uani 1 1 d . . . . .
C30 C 0.1663(3) 0.2015(4) -0.06073(16) 0.0378(8) Uani 1 1 d . . . . .
C31 C 0.0619(3) 0.0582(5) -0.12357(18) 0.0436(10) Uani 1 1 d . . . . .
C34 C 0.3533(3) 0.3384(5) 0.04515(19) 0.0463(10) Uani 1 1 d . . . . .
C35 C 0.4208(3) 0.2856(5) 0.09896(18) 0.0497(11) Uani 1 1 d . . . . .
C37 C 0.4729(3) 0.1156(6) 0.15429(19) 0.0548(13) Uani 1 1 d . . . . .
H37 H 0.46789 0.033527 0.159745 0.066 Uiso 1 1 calc R U . . .
C38 C 0.5434(3) 0.1788(7) 0.1950(2) 0.0655(17) Uani 1 1 d . . . . .
H38 H 0.584412 0.140052 0.227513 0.079 Uiso 1 1 calc R U . . .
C39 C 0.5514(3) 0.2991(8) 0.1867(2) 0.0727(19) Uani 1 1 d . . . . .
H39 H 0.597729 0.343251 0.213863 0.087 Uiso 1 1 calc R U . . .
C40 C 0.4901(3) 0.3556(6) 0.1373(2) 0.0607(14) Uani 1 1 d . . . . .
H40 H 0.495336 0.43702 0.13024 0.073 Uiso 1 1 calc R U . . .
N1 N 0.2488(3) -0.4835(4) -0.13145(16) 0.0492(9) Uani 1 1 d . . . . .
N2 N 0.3098(4) -0.4307(5) 0.1533(2) 0.0712(14) Uani 1 1 d . . . . .
N9 N 0.3411(2) -0.0576(4) 0.01147(15) 0.0416(8) Uani 1 1 d . . . . .
N12 N 0.3284(3) -0.1601(4) 0.09800(17) 0.0468(9) Uani 1 1 d . . . . .
N13 N 0.2861(2) -0.0596(4) 0.11067(15) 0.0426(8) Uani 1 1 d . . . . .
N16 N 0.2016(2) 0.1445(3) 0.11442(14) 0.0394(7) Uani 1 1 d . . . . .
N29 N 0.1658(2) 0.1011(3) -0.03165(13) 0.0353(7) Uani 1 1 d . . . . .
N32 N 0.2222(2) 0.2970(4) -0.03509(15) 0.0409(8) Uani 1 1 d . . . . .
N33 N 0.2895(2) 0.2656(3) 0.01632(14) 0.0394(7) Uani 1 1 d . . . . .
N36 N 0.4119(2) 0.1683(4) 0.10742(15) 0.0460(9) Uani 1 1 d . . . . .
O1 O 0.1727(3) -0.5431(3) -0.14183(15) 0.0569(8) Uani 1 1 d . . . . .
O2 O 0.2587(3) -0.4061(3) -0.16769(16) 0.0633(10) Uani 1 1 d . . . . .
O3 O 0.3124(3) -0.5033(4) -0.08391(15) 0.0635(9) Uani 1 1 d . . . . .
O4 O 0.3561(3) -0.4135(4) 0.1160(2) 0.0729(11) Uani 1 1 d . . . . .
O5 O 0.2815(3) -0.3395(5) 0.17734(19) 0.0838(13) Uani 1 1 d . . . . .
O6 O 0.2883(4) -0.5326(5) 0.1670(2) 0.0956(16) Uani 1 1 d . . . . .
S1 S 0.35208(7) -0.28627(11) 0.00083(5) 0.0495(3) Uani 1 1 d . . . . .
S2 S 0.09365(7) 0.20488(11) -0.13343(4) 0.0442(3) Uani 1 1 d . . . . .
ZN1 Zn 0.28050(3) 0.08839(5) 0.04960(2) 0.03773(18) Uani 1 1 d . . . . .
H34 H 0.358(4) 0.425(5) 0.033(2) 0.051(14) Uiso 1 1 d . . . . .
H14 H 0.254(4) -0.106(4) 0.185(2) 0.046(13) Uiso 1 1 d . . . . .
H31 H 0.019(3) 0.018(4) -0.155(2) 0.038(11) Uiso 1 1 d . . . . .
H12 H 0.320(4) -0.228(5) 0.111(2) 0.051(15) Uiso 1 1 d . . . . .
H32 H 0.233(4) 0.352(5) -0.055(2) 0.050(15) Uiso 1 1 d . . . . .
H11 H 0.362(4) -0.229(5) -0.091(3) 0.067(18) Uiso 1 1 d . . . . .
C41 C 0.1087(12) -0.4189(10) 0.2271(5) 0.087(5) Uani 0.5 1 d . . P . .
H41A H 0.158372 -0.470505 0.249449 0.13 Uiso 0.5 1 calc R U P . .
H41B H 0.105632 -0.423722 0.184797 0.13 Uiso 0.5 1 calc R U P . .
H41C H 0.049031 -0.443624 0.233526 0.13 Uiso 0.5 1 calc R U P . .
O8 O 0.1252(7) -0.3177(8) 0.2442(4) 0.082(2) Uani 0.5 1 d . . P . .
O7 O 0.0227(6) -0.4301(8) -0.2287(4) 0.088(3) Uiso 0.581(13) 1 d . . P A 1
O7A O 0.0720(12) -0.3216(15) -0.2485(7) 0.126(7) Uiso 0.419(13) 1 d . . P A 2
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.5(4) . . ?
C7 C2 C1 120.2(5) . . ?
C3 C2 C1 122.3(4) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 C8 120.6(4) . . ?
C4 C5 C8 120.8(4) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 121.5(5) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C11 C8 N9 113.5(4) . . ?
C11 C8 C5 126.8(4) . . ?
N9 C8 C5 119.6(4) . . ?
N9 C10 N12 120.8(4) . . ?
N9 C10 S1 116.1(3) . . ?
N12 C10 S1 123.0(4) . . ?
C8 C11 S1 111.8(3) . . ?
C8 C11 H11 130(4) . . ?
S1 C11 H11 119(4) . . ?
N13 C14 C15 115.7(4) . . ?
N13 C14 H14 124(3) . . ?
C15 C14 H14 120(3) . . ?
N16 C15 C20 122.1(4) . . ?
N16 C15 C14 115.6(3) . . ?
C20 C15 C14 122.3(4) . . ?
N16 C17 C18 123.2(4) . . ?
N16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C19 C18 C17 118.5(5) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 118.9(4) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.1(4) . . ?
C27 C22 C21 120.5(5) . . ?
C23 C22 C21 121.3(4) . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120 . . ?
C25 C24 H24 120 . . ?
C24 C25 C26 118.2(4) . . ?
C24 C25 C28 120.5(4) . . ?
C26 C25 C28 121.3(4) . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C22 C27 C26 121.1(4) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C31 C28 N29 113.9(4) . . ?
C31 C28 C25 127.1(4) . . ?
N29 C28 C25 119.0(3) . . ?
N29 C30 N32 122.0(3) . . ?
N29 C30 S2 115.3(3) . . ?
N32 C30 S2 122.7(3) . . ?
C28 C31 S2 111.4(3) . . ?
C28 C31 H31 129(3) . . ?
S2 C31 H31 120(3) . . ?
N33 C34 C35 114.2(4) . . ?
N33 C34 H34 123(3) . . ?
C35 C34 H34 122(3) . . ?
N36 C35 C40 122.8(5) . . ?
N36 C35 C34 116.2(4) . . ?
C40 C35 C34 121.0(5) . . ?
N36 C37 C38 122.4(6) . . ?
N36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C39 C38 C37 118.8(5) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 119.8(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 117.6(6) . . ?
C35 C40 H40 121.2 . . ?
C39 C40 H40 121.2 . . ?
O2 N1 O3 121.3(4) . . ?
O2 N1 O1 119.7(4) . . ?
O3 N1 O1 119.0(4) . . ?
O4 N2 O6 122.5(6) . . ?
O4 N2 O5 118.1(5) . . ?
O6 N2 O5 119.3(6) . . ?
C10 N9 C8 110.4(4) . . ?
C10 N9 ZN1 113.5(3) . . ?
C8 N9 ZN1 132.0(3) . . ?
N13 N12 C10 112.3(4) . . ?
N13 N12 H12 124(4) . . ?
C10 N12 H12 115(4) . . ?
C14 N13 N12 124.3(4) . . ?
C14 N13 ZN1 119.5(3) . . ?
N12 N13 ZN1 116.1(3) . . ?
C17 N16 C15 118.2(3) . . ?
C17 N16 ZN1 126.6(3) . . ?
C15 N16 ZN1 114.9(3) . . ?
C30 N29 C28 111.0(3) . . ?
C30 N29 ZN1 113.0(3) . . ?
C28 N29 ZN1 133.7(3) . . ?
N33 N32 C30 112.4(4) . . ?
N33 N32 H32 119(4) . . ?
C30 N32 H32 121(4) . . ?
C34 N33 N32 122.8(4) . . ?
C34 N33 ZN1 120.6(3) . . ?
N32 N33 ZN1 116.6(3) . . ?
C35 N36 C37 118.6(4) . . ?
C35 N36 ZN1 114.3(3) . . ?
C37 N36 ZN1 126.3(4) . . ?
C10 S1 C11 88.2(2) . . ?
C30 S2 C31 88.3(2) . . ?
N33 ZN1 N9 119.19(13) . . ?
N33 ZN1 N13 161.30(13) . . ?
N9 ZN1 N13 74.46(14) . . ?
N33 ZN1 N29 74.77(13) . . ?
N9 ZN1 N29 90.43(12) . . ?
N13 ZN1 N29 120.01(13) . . ?
N33 ZN1 N16 93.98(13) . . ?
N9 ZN1 N16 146.82(14) . . ?
N13 ZN1 N16 73.53(14) . . ?
N29 ZN1 N16 98.05(12) . . ?
N33 ZN1 N36 73.46(14) . . ?
N9 ZN1 N36 99.55(13) . . ?
N13 ZN1 N36 92.38(14) . . ?
N29 ZN1 N36 147.61(14) . . ?
N16 ZN1 N36 90.29(12) . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41 O8 O7A 143.6(12) . 4_556 ?
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
C1 C2 1.500(7) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 C7 1.393(6) . ?
C2 C3 1.396(8) . ?
C3 C4 1.383(7) . ?
C3 H3 0.93 . ?
C4 C5 1.397(6) . ?
C4 H4 0.93 . ?
C5 C6 1.392(7) . ?
C5 C8 1.469(7) . ?
C6 C7 1.379(7) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C11 1.357(7) . ?
C8 N9 1.397(5) . ?
C10 N9 1.303(6) . ?
C10 N12 1.384(6) . ?
C10 S1 1.718(5) . ?
C11 S1 1.723(5) . ?
C11 H11 0.82(6) . ?
C14 N13 1.278(5) . ?
C14 C15 1.458(7) . ?
C14 H14 0.91(5) . ?
C15 N16 1.358(5) . ?
C15 C20 1.388(6) . ?
C17 N16 1.327(6) . ?
C17 C18 1.391(6) . ?
C17 H17 0.93 . ?
C18 C19 1.381(7) . ?
C18 H18 0.93 . ?
C19 C20 1.388(7) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C22 1.502(7) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C27 1.381(7) . ?
C22 C23 1.398(7) . ?
C23 C24 1.390(6) . ?
C23 H23 0.93 . ?
C24 C25 1.398(5) . ?
C24 H24 0.93 . ?
C25 C26 1.401(6) . ?
C25 C28 1.469(6) . ?
C26 C27 1.381(7) . ?
C26 H26 0.93 . ?
C27 H27 0.93 . ?
C28 C31 1.348(6) . ?
C28 N29 1.393(5) . ?
C30 N29 1.304(5) . ?
C30 N32 1.376(6) . ?
C30 S2 1.723(4) . ?
C31 S2 1.732(5) . ?
C31 H31 0.93(5) . ?
C34 N33 1.280(6) . ?
C34 C35 1.483(6) . ?
C34 H34 1.01(5) . ?
C35 N36 1.335(7) . ?
C35 C40 1.391(6) . ?
C37 N36 1.337(6) . ?
C37 C38 1.386(7) . ?
C37 H37 0.93 . ?
C38 C39 1.365(9) . ?
C38 H38 0.93 . ?
C39 C40 1.395(8) . ?
C39 H39 0.93 . ?
C40 H40 0.93 . ?
N1 O2 1.232(5) . ?
N1 O3 1.251(5) . ?
N1 O1 1.261(5) . ?
N2 O4 1.233(7) . ?
N2 O6 1.242(7) . ?
N2 O5 1.276(7) . ?
N9 ZN1 2.145(4) . ?
N12 N13 1.348(6) . ?
N12 H12 0.84(5) . ?
N13 ZN1 2.152(4) . ?
N16 ZN1 2.193(3) . ?
N29 ZN1 2.155(3) . ?
N32 N33 1.365(5) . ?
N32 H32 0.80(6) . ?
N33 ZN1 2.136(4) . ?
N36 ZN1 2.210(3) . ?
C41 O8 1.200(13) . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
O8 O7A 1.764(19) 4_556 ?
O7Ab O8 1.764(19) 4 ?
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
C7 C2 C3 C4 -0.7(6) . . . . ?
C1 C2 C3 C4 178.9(4) . . . . ?
C2 C3 C4 C5 -1.3(7) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C3 C4 C5 C8 -175.6(4) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C8 C5 C6 C7 177.0(4) . . . . ?
C5 C6 C7 C2 -1.5(6) . . . . ?
C3 C2 C7 C6 2.1(6) . . . . ?
C1 C2 C7 C6 -177.5(4) . . . . ?
C6 C5 C8 C11 -137.5(4) . . . . ?
C4 C5 C8 C11 40.0(6) . . . . ?
C6 C5 C8 N9 39.6(5) . . . . ?
C4 C5 C8 N9 -142.9(4) . . . . ?
N9 C8 C11 S1 -0.1(4) . . . . ?
C5 C8 C11 S1 177.2(3) . . . . ?
N13 C14 C15 N16 1.3(6) . . . . ?
N13 C14 C15 C20 179.7(4) . . . . ?
N16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
N16 C15 C20 C19 -0.6(6) . . . . ?
C14 C15 C20 C19 -178.9(4) . . . . ?
C18 C19 C20 C15 0.5(6) . . . . ?
C27 C22 C23 C24 -3.1(6) . . . . ?
C21 C22 C23 C24 172.9(4) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C23 C24 C25 C26 2.9(5) . . . . ?
C23 C24 C25 C28 -175.1(3) . . . . ?
C24 C25 C26 C27 -2.5(6) . . . . ?
C28 C25 C26 C27 175.5(4) . . . . ?
C23 C22 C27 C26 3.6(6) . . . . ?
C21 C22 C27 C26 -172.5(4) . . . . ?
C25 C26 C27 C22 -0.8(6) . . . . ?
C24 C25 C28 C31 -138.1(4) . . . . ?
C26 C25 C28 C31 44.0(6) . . . . ?
C24 C25 C28 N29 43.5(5) . . . . ?
C26 C25 C28 N29 -134.4(4) . . . . ?
N29 C28 C31 S2 0.6(4) . . . . ?
C25 C28 C31 S2 -177.8(3) . . . . ?
N33 C34 C35 N36 5.5(6) . . . . ?
N33 C34 C35 C40 -175.6(4) . . . . ?
N36 C37 C38 C39 -0.7(7) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
N36 C35 C40 C39 -0.6(7) . . . . ?
C34 C35 C40 C39 -179.5(4) . . . . ?
C38 C39 C40 C35 1.5(7) . . . . ?
N12 C10 N9 C8 -176.2(3) . . . . ?
S1 C10 N9 C8 -0.4(4) . . . . ?
N12 C10 N9 ZN1 -16.1(5) . . . . ?
S1 C10 N9 ZN1 159.74(19) . . . . ?
C11 C8 N9 C10 0.3(5) . . . . ?
C5 C8 N9 C10 -177.2(3) . . . . ?
C11 C8 N9 ZN1 -154.9(3) . . . . ?
C5 C8 N9 ZN1 27.6(5) . . . . ?
N9 C10 N12 N13 20.0(5) . . . . ?
S1 C10 N12 N13 -155.6(3) . . . . ?
C15 C14 N13 N12 -177.4(4) . . . . ?
C15 C14 N13 ZN1 5.4(5) . . . . ?
C10 N12 N13 C14 169.2(4) . . . . ?
C10 N12 N13 ZN1 -13.5(4) . . . . ?
C18 C17 N16 C15 0.1(6) . . . . ?
C18 C17 N16 ZN1 -173.4(3) . . . . ?
C20 C15 N16 C17 0.3(6) . . . . ?
C14 C15 N16 C17 178.7(4) . . . . ?
C20 C15 N16 ZN1 174.6(3) . . . . ?
C14 C15 N16 ZN1 -7.0(4) . . . . ?
N32 C30 N29 C28 -177.7(3) . . . . ?
S2 C30 N29 C28 1.3(4) . . . . ?
N32 C30 N29 ZN1 -12.5(5) . . . . ?
S2 C30 N29 ZN1 166.58(18) . . . . ?
C31 C28 N29 C30 -1.2(5) . . . . ?
C25 C28 N29 C30 177.3(3) . . . . ?
C31 C28 N29 ZN1 -162.3(3) . . . . ?
C25 C28 N29 ZN1 16.2(5) . . . . ?
N29 C30 N32 N33 13.5(5) . . . . ?
S2 C30 N32 N33 -165.5(3) . . . . ?
C35 C34 N33 N32 -178.6(3) . . . . ?
C35 C34 N33 ZN1 4.0(5) . . . . ?
C30 N32 N33 C34 175.1(4) . . . . ?
C30 N32 N33 ZN1 -7.5(4) . . . . ?
C40 C35 N36 C37 -0.9(6) . . . . ?
C34 C35 N36 C37 178.0(4) . . . . ?
C40 C35 N36 ZN1 169.4(3) . . . . ?
C34 C35 N36 ZN1 -11.7(5) . . . . ?
C38 C37 N36 C35 1.6(6) . . . . ?
C38 C37 N36 ZN1 -167.4(3) . . . . ?
N9 C10 S1 C11 0.3(3) . . . . ?
N12 C10 S1 C11 176.0(4) . . . . ?
C8 C11 S1 C10 -0.1(3) . . . . ?
N29 C30 S2 C31 -0.8(3) . . . . ?
N32 C30 S2 C31 178.2(4) . . . . ?
C28 C31 S2 C30 0.1(3) . . . . ?
