#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:35:55 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708609.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_7708609
loop_
_publ_author_name
'Zheng, Han-Wen'
'Yang, Dong-Dong'
'Liang, Qiong-Fang'
'Zheng, Xiangjun'
_publ_section_title
;
 Multi-stimuli-responsive Zn(II)-Schiff base complexes adjusted by
 rotatable aromatic rings
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02476K
_journal_year                    2021
_chemical_formula_moiety         'C40 H26 N4 O2 S2 Zn'
_chemical_formula_sum            'C40 H26 N4 O2 S2 Zn'
_chemical_formula_weight         724.21
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-26 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.139(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1878(3)
_cell_length_b                   15.1875(3)
_cell_length_c                   16.8527(4)
_cell_measurement_reflns_used    16572
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2390
_cell_measurement_theta_min      3.4960
_cell_volume                     3207.68(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9754
_diffrn_measured_fraction_theta_max 0.9754
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  24.00   0.50    0.15    --  -46.95  19.00 -90.00   96
  2  ω    -57.00 -31.00   0.50    0.58    -- -102.00  61.00-120.00   52
  3  ω    -69.00 -31.00   0.50    0.58    -- -102.00  61.00 -60.00   76
  4  ω    -66.00 -40.00   0.50    0.58    -- -102.00  61.00 -30.00   52
  5  ω    -67.00 -29.00   0.50    0.58    -- -102.00  61.00   0.00   76
  6  ω    -68.00 -29.00   0.50    0.58    -- -102.00  61.00  60.00   78
  7  ω    -75.00 -17.00   0.50    0.15    --  -46.95  99.00 146.00  116
  8  ω    -19.00  80.00   0.50    0.15    --   46.95 -99.00  40.00  198
  9  ω     46.00 104.00   0.50    0.58    --  104.75 -99.00  40.00  116
 10  ω     35.00  70.00   0.50    0.58    --  104.75 -61.00  30.00   70
 11  ω     46.00  72.00   0.50    0.58    --  104.75 -61.00  60.00   52
 12  ω     37.00  63.00   0.50    0.58    --  104.75 -61.00  90.00   52
 13  ω     39.00  82.00   0.50    0.58    --  104.75 -94.00-120.00   86
 14  ω     32.00  66.00   0.50    0.58    --  104.75 -61.00-180.00   68
 15  ω      0.00  25.00   0.50    0.15    --  -46.95  99.00 146.00   50
 16  ω   -109.00 -51.00   0.50    0.58    -- -102.00  99.00 146.00  116
 17  ω   -103.00 -47.00   0.50    0.58    -- -102.00  77.00 120.00  112
 18  ω   -148.00 -90.00   0.50    0.58    -- -102.00 -45.00  90.00  116
 19  ω   -118.00 -76.00   0.50    0.15    --  -46.95-125.00 120.00   84
 20  ω   -118.00 -92.00   0.50    0.15    --  -46.95-125.00  60.00   52
 21  ω   -153.00 -88.00   0.50    0.58    -- -102.00 -99.00  40.00  130
 22  ω   -173.00-111.00   0.50    0.58    -- -102.00 -30.00-120.00  124
 23  ω   -102.00 -72.00   0.50    0.15    --  -46.95-125.00-180.00   60
 24  ω    -81.00 -30.00   0.50    0.58    -- -102.00  77.00-150.00  102
 25  ω    109.00 134.00   0.50    0.58    --  104.75  99.00 146.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0586238000
_diffrn_orient_matrix_UB_12      0.0056343000
_diffrn_orient_matrix_UB_13      -0.0658761000
_diffrn_orient_matrix_UB_21      -0.0320585000
_diffrn_orient_matrix_UB_22      -0.0957747000
_diffrn_orient_matrix_UB_23      -0.0263823000
_diffrn_orient_matrix_UB_31      -0.1031578000
_diffrn_orient_matrix_UB_32      0.0329781000
_diffrn_orient_matrix_UB_33      -0.0649633000
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23215
_diffrn_reflns_theta_full        74.4582
_diffrn_reflns_theta_max         74.46
_diffrn_reflns_theta_min         3.53
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.4995
_exptl_crystal_description       block
_exptl_crystal_F_000             1488.2158
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.6989
_refine_diff_density_min         -0.6447
_refine_diff_density_rms         0.0871
_refine_ls_d_res_high            0.8002
_refine_ls_d_res_low             12.5324
_refine_ls_goodness_of_fit_ref   1.0264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0264
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0537P)²+3.5624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5797
_reflns_number_total             6393
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt02476k2.cif
_cod_data_source_block           ZnL1a
_cod_database_code               7708609
_chemical_oxdiff_formula         'C H O N S Zn'
_diffrn_oxdiff_digest_frames
;
01070db9827fde7cf636a97a343fc0bb4a0007521b8
;
_diffrn_oxdiff_digest_hkl
;
019196d8897a0ab875c69f2a468540a10e05d8
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C23(H23), C20(H20), C25(H25), C12(H12), C14(H14), C32(H32),
 C36(H36), C24(H24), C18(H18), C29(H29), C40(H40), C30(H30), C9(H9), C3(H3),
 C5(H5), C17(H17), C16(H16), C4(H4), C19(H19), C39(H39), C11(H11), C31(H31),
 C37(H37), C10(H10), C38(H38)
;
_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.832
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
Zn1 Zn 0.26233(2) 0.625239(18) 0.578589(17) 0.01882(10) Uani 1.000000 .
S2 S 0.17468(4) 0.88454(3) 0.48979(3) 0.02002(13) Uani 1.000000 .
S1 S 0.23780(4) 0.50090(3) 0.35157(3) 0.02266(13) Uani 1.000000 .
O2 O 0.29408(11) 0.74042(10) 0.54839(9) 0.0211(3) Uani 1.000000 .
O1 O 0.20244(12) 0.53909(10) 0.49250(9) 0.0216(3) Uani 1.000000 .
N4 N 0.41602(14) 0.58722(12) 0.62669(11) 0.0199(4) Uani 1.000000 .
N2 N 0.17123(14) 0.59588(12) 0.64901(11) 0.0199(4) Uani 1.000000 .
N1 N 0.17756(14) 0.33774(13) 0.32527(11) 0.0222(4) Uani 1.000000 .
N3 N 0.29420(14) 0.96965(12) 0.41862(11) 0.0218(4) Uani 1.000000 .
C1 C 0.15446(16) 0.46797(14) 0.50539(13) 0.0190(4) Uani 1.000000 .
C35 C 0.43674(17) 0.50159(15) 0.66357(13) 0.0220(4) Uani 1.000000 .
C34 C 0.49018(17) 0.62828(14) 0.60654(13) 0.0204(4) Uani 1.000000 .
H34 H 0.55639(17) 0.60081(14) 0.61983(13) 0.0244(5) Uiso 1.000000 R
C15 C 0.16679(17) 0.65489(14) 0.71406(13) 0.0202(4) Uani 1.000000 .
C26 C 0.38950(16) 0.84566(14) 0.49834(12) 0.0189(4) Uani 1.000000 .
C7 C 0.18285(16) 0.40307(14) 0.37677(13) 0.0188(4) Uani 1.000000 .
C27 C 0.29431(17) 0.90207(14) 0.46627(13) 0.0191(4) Uani 1.000000 .
C2 C 0.11223(16) 0.45742(14) 0.57346(13) 0.0201(4) Uani 1.000000 .
C21 C 0.38451(16) 0.76449(14) 0.53826(12) 0.0182(4) Uani 1.000000 .
C23 C 0.57439(17) 0.74524(15) 0.55310(13) 0.0211(4) Uani 1.000000 .
H23 H 0.63639(17) 0.71178(15) 0.57139(13) 0.0253(5) Uiso 1.000000 R
C22 C 0.48032(16) 0.71292(14) 0.56526(13) 0.0198(4) Uani 1.000000 .
C20 C 0.08326(17) 0.65350(15) 0.74840(13) 0.0226(4) Uani 1.000000 .
H20 H 0.02885(17) 0.61222(15) 0.73024(13) 0.0271(5) Uiso 1.000000 R
C13 C 0.25208(17) 0.44937(15) 0.26372(13) 0.0224(4) Uani 1.000000 .
C25 C 0.48405(18) 0.87449(14) 0.48675(13) 0.0207(4) Uani 1.000000 .
H25 H 0.48491(18) 0.92774(14) 0.45972(13) 0.0248(5) Uiso 1.000000 R
C12 C 0.29288(19) 0.48262(16) 0.20263(14) 0.0263(5) Uani 1.000000 .
H12 H 0.31659(19) 0.54051(16) 0.20494(14) 0.0316(6) Uiso 1.000000 R
C14 C 0.11962(17) 0.52232(14) 0.63768(13) 0.0208(4) Uani 1.000000 .
H14 H 0.08288(17) 0.50962(14) 0.67529(13) 0.0249(5) Uiso 1.000000 R
C32 C 0.01424(18) 1.00553(16) 0.40355(14) 0.0257(5) Uani 1.000000 .
H32 H -0.03732(18) 0.97879(16) 0.42252(14) 0.0308(6) Uiso 1.000000 R
C36 C 0.46739(18) 0.43279(15) 0.62177(14) 0.0246(5) Uani 1.000000 .
H36 H 0.47811(18) 0.44271(15) 0.57051(14) 0.0296(5) Uiso 1.000000 R
C24 C 0.57736(17) 0.82516(15) 0.51483(13) 0.0223(4) Uani 1.000000 .
H24 H 0.64055(17) 0.84564(15) 0.50794(13) 0.0267(5) Uiso 1.000000 R
C18 C 0.16197(19) 0.77555(16) 0.83750(14) 0.0260(5) Uani 1.000000 .
H18 H 0.16027(19) 0.81569(16) 0.87874(14) 0.0312(6) Uiso 1.000000 R
C28 C 0.19583(17) 1.01146(14) 0.39535(13) 0.0217(4) Uani 1.000000 .
C29 C 0.16933(19) 1.08527(15) 0.34314(14) 0.0258(5) Uani 1.000000 .
H29 H 0.22002(19) 1.11155(15) 0.32288(14) 0.0310(6) Uiso 1.000000 R
C8 C 0.21657(17) 0.36202(15) 0.26094(14) 0.0221(4) Uani 1.000000 .
C6 C 0.14204(16) 0.39664(14) 0.44810(13) 0.0195(4) Uani 1.000000 .
C40 C 0.41933(18) 0.48666(17) 0.74000(14) 0.0264(5) Uani 1.000000 .
H40 H 0.39652(18) 0.53228(17) 0.76711(14) 0.0317(6) Uiso 1.000000 R
C30 C 0.0672(2) 1.11837(15) 0.32221(15) 0.0279(5) Uani 1.000000 .
H30 H 0.0493(2) 1.16808(15) 0.28850(15) 0.0335(6) Uiso 1.000000 R
C9 C 0.22207(19) 0.30653(16) 0.19608(15) 0.0276(5) Uani 1.000000 .
H9 H 0.19951(19) 0.24831(16) 0.19391(15) 0.0331(6) Uiso 1.000000 R
C33 C 0.11921(17) 0.97383(14) 0.42701(13) 0.0212(4) Uani 1.000000 .
C3 C 0.05597(18) 0.38008(15) 0.57895(14) 0.0233(4) Uani 1.000000 .
H3 H 0.02659(18) 0.37441(15) 0.62221(14) 0.0279(5) Uiso 1.000000 R
C5 C 0.08788(18) 0.32078(15) 0.45749(13) 0.0232(4) Uani 1.000000 .
H5 H 0.08132(18) 0.27460(15) 0.41998(13) 0.0278(5) Uiso 1.000000 R
C17 C 0.2450(2) 0.77706(16) 0.80346(15) 0.0285(5) Uani 1.000000 .
H17 H 0.2994(2) 0.81827(16) 0.82198(15) 0.0342(6) Uiso 1.000000 R
C16 C 0.24711(18) 0.71698(15) 0.74156(15) 0.0257(5) Uani 1.000000 .
H16 H 0.30269(18) 0.71854(15) 0.71857(15) 0.0308(6) Uiso 1.000000 R
C4 C 0.04316(18) 0.31254(15) 0.52210(14) 0.0257(5) Uani 1.000000 .
H4 H 0.00526(18) 0.26217(15) 0.52669(14) 0.0308(6) Uiso 1.000000 R
C19 C 0.08163(18) 0.71380(16) 0.80959(13) 0.0243(5) Uani 1.000000 .
H19 H 0.02573(18) 0.71277(16) 0.83225(13) 0.0292(5) Uiso 1.000000 R
C39 C 0.43625(19) 0.40343(17) 0.77514(15) 0.0300(5) Uani 1.000000 .
H39 H 0.42673(19) 0.39364(17) 0.82683(15) 0.0359(6) Uiso 1.000000 R
C11 C 0.29714(19) 0.42734(17) 0.13867(15) 0.0290(5) Uani 1.000000 .
H11 H 0.32384(19) 0.44837(17) 0.09731(15) 0.0348(6) Uiso 1.000000 R
C31 C -0.01010(19) 1.07789(16) 0.35123(15) 0.0281(5) Uani 1.000000 .
H31 H -0.07921(19) 1.10019(16) 0.33493(15) 0.0337(6) Uiso 1.000000 R
C37 C 0.4820(2) 0.34913(16) 0.65677(16) 0.0304(5) Uani 1.000000 .
H37 H 0.5016(2) 0.30282(16) 0.62854(16) 0.0364(6) Uiso 1.000000 R
C10 C 0.2617(2) 0.33994(18) 0.13526(15) 0.0317(5) Uani 1.000000 .
H10 H 0.2650(2) 0.30391(18) 0.09149(15) 0.0380(6) Uiso 1.000000 R
C38 C 0.4673(2) 0.33442(17) 0.73382(16) 0.0326(5) Uani 1.000000 .
H38 H 0.4783(2) 0.27860(17) 0.75764(16) 0.0391(7) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn -1.55628 0.70462 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O1 Zn1 O2 119.62(6) . . ?
N4 Zn1 O2 95.35(7) . . ?
N4 Zn1 O1 103.45(7) . . ?
N2 Zn1 O2 126.20(7) . . ?
N2 Zn1 O1 96.60(7) . . ?
N2 Zn1 N4 114.49(7) . . ?
C33 S2 C27 88.95(10) . . ?
C13 S1 C7 89.27(10) . . ?
C21 O2 Zn1 125.22(13) . . ?
C1 O1 Zn1 122.85(13) . . ?
C35 N4 Zn1 117.82(14) . . ?
C34 N4 Zn1 120.27(15) . . ?
C34 N4 C35 119.70(18) . . ?
C15 N2 Zn1 119.61(14) . . ?
C14 N2 Zn1 119.70(15) . . ?
C14 N2 C15 120.64(18) . . ?
C8 N1 C7 111.19(19) . . ?
C28 N3 C27 110.88(18) . . ?
C2 C1 O1 123.80(19) . . ?
C6 C1 O1 118.42(19) . . ?
C6 C1 C2 117.78(19) . . ?
C36 C35 N4 120.7(2) . . ?
C40 C35 N4 119.0(2) . . ?
C40 C35 C36 120.2(2) . . ?
H34 C34 N4 116.82(12) . . ?
C22 C34 N4 126.4(2) . . ?
C22 C34 H34 116.82(12) . . ?
C20 C15 N2 122.3(2) . . ?
C16 C15 N2 118.22(19) . . ?
C16 C15 C20 119.5(2) . . ?
C21 C26 C27 121.28(19) . . ?
C25 C26 C27 117.58(19) . . ?
C25 C26 C21 121.13(19) . . ?
N1 C7 S1 114.93(16) . . ?
C6 C7 S1 122.52(16) . . ?
C6 C7 N1 122.5(2) . . ?
N3 C27 S2 115.36(16) . . ?
C26 C27 S2 123.27(16) . . ?
C26 C27 N3 121.36(19) . . ?
C14 C2 C1 124.87(19) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C14 115.73(19) . . ?
C26 C21 O2 118.98(18) . . ?
C22 C21 O2 123.67(19) . . ?
C22 C21 C26 117.35(18) . . ?
C22 C23 H23 119.02(12) . . ?
C24 C23 H23 119.02(13) . . ?
C24 C23 C22 122.0(2) . . ?
C21 C22 C34 125.13(19) . . ?
C23 C22 C34 115.36(19) . . ?
C23 C22 C21 119.51(19) . . ?
H20 C20 C15 120.12(13) . . ?
C19 C20 C15 119.8(2) . . ?
C19 C20 H20 120.12(13) . . ?
C12 C13 S1 129.41(18) . . ?
C8 C13 S1 109.33(17) . . ?
C8 C13 C12 121.2(2) . . ?
H25 C25 C26 119.37(12) . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.37(13) . . ?
H12 C12 C13 120.84(14) . . ?
C11 C12 C13 118.3(2) . . ?
C11 C12 H12 120.84(14) . . ?
C2 C14 N2 127.6(2) . . ?
H14 C14 N2 116.18(12) . . ?
H14 C14 C2 116.18(12) . . ?
C33 C32 H32 121.12(14) . . ?
C31 C32 H32 121.12(14) . . ?
C31 C32 C33 117.8(2) . . ?
H36 C36 C35 120.11(13) . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.11(15) . . ?
C25 C24 C23 118.8(2) . . ?
H24 C24 C23 120.61(13) . . ?
H24 C24 C25 120.61(13) . . ?
C17 C18 H18 120.30(14) . . ?
C19 C18 H18 120.30(13) . . ?
C19 C18 C17 119.4(2) . . ?
C29 C28 N3 124.9(2) . . ?
C33 C28 N3 115.28(19) . . ?
C33 C28 C29 119.8(2) . . ?
H29 C29 C28 120.45(13) . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29 120.45(14) . . ?
C13 C8 N1 115.3(2) . . ?
C9 C8 N1 124.9(2) . . ?
C9 C8 C13 119.8(2) . . ?
C7 C6 C1 120.70(19) . . ?
C5 C6 C1 120.48(19) . . ?
C5 C6 C7 118.8(2) . . ?
H40 C40 C35 120.25(14) . . ?
C39 C40 C35 119.5(2) . . ?
C39 C40 H40 120.25(15) . . ?
H30 C30 C29 119.67(14) . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.67(13) . . ?
H9 C9 C8 120.63(14) . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.63(14) . . ?
C32 C33 S2 129.22(18) . . ?
C28 C33 S2 109.48(16) . . ?
C28 C33 C32 121.2(2) . . ?
H3 C3 C2 119.05(13) . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3 119.05(13) . . ?
H5 C5 C6 119.34(13) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.34(13) . . ?
H17 C17 C18 119.93(14) . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 119.93(14) . . ?
C17 C16 C15 120.3(2) . . ?
H16 C16 C15 119.84(13) . . ?
H16 C16 C17 119.84(14) . . ?
C5 C4 C3 119.1(2) . . ?
H4 C4 C3 120.47(13) . . ?
H4 C4 C5 120.47(13) . . ?
C18 C19 C20 120.9(2) . . ?
H19 C19 C20 119.54(13) . . ?
H19 C19 C18 119.54(13) . . ?
H39 C39 C40 119.74(15) . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39 119.74(14) . . ?
H11 C11 C12 119.55(14) . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.55(14) . . ?
C30 C31 C32 121.4(2) . . ?
H31 C31 C32 119.30(14) . . ?
H31 C31 C30 119.30(13) . . ?
H37 C37 C36 119.90(15) . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.90(15) . . ?
C11 C10 C9 121.0(2) . . ?
H10 C10 C9 119.52(14) . . ?
H10 C10 C11 119.52(14) . . ?
C37 C38 C39 119.7(2) . . ?
H38 C38 C39 120.13(14) . . ?
H38 C38 C37 120.13(15) . . ?
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 O2 1.9045(15) . ?
Zn1 O1 1.9306(15) . ?
Zn1 N4 2.0187(18) . ?
Zn1 N2 1.9845(18) . ?
S2 C27 1.763(2) . ?
S2 C33 1.735(2) . ?
S1 C7 1.762(2) . ?
S1 C13 1.736(2) . ?
O2 C21 1.308(3) . ?
O1 C1 1.304(3) . ?
N4 C35 1.431(3) . ?
N4 C34 1.291(3) . ?
N2 C15 1.431(3) . ?
N2 C14 1.291(3) . ?
N1 C7 1.306(3) . ?
N1 C8 1.387(3) . ?
N3 C27 1.303(3) . ?
N3 C28 1.387(3) . ?
C1 C2 1.432(3) . ?
C1 C6 1.426(3) . ?
C35 C36 1.389(3) . ?
C35 C40 1.395(3) . ?
C34 H34 0.9300 . ?
C34 C22 1.448(3) . ?
C15 C20 1.395(3) . ?
C15 C16 1.386(3) . ?
C26 C27 1.476(3) . ?
C26 C21 1.416(3) . ?
C26 C25 1.392(3) . ?
C7 C6 1.465(3) . ?
C2 C14 1.444(3) . ?
C2 C3 1.408(3) . ?
C21 C22 1.435(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.407(3) . ?
C23 C24 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(3) . ?
C13 C12 1.396(3) . ?
C13 C8 1.403(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.392(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(3) . ?
C14 H14 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.401(3) . ?
C32 C31 1.383(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(3) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.385(3) . ?
C18 C19 1.383(3) . ?
C28 C29 1.401(3) . ?
C28 C33 1.403(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(3) . ?
C8 C9 1.400(3) . ?
C6 C5 1.390(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.403(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.396(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.393(3) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.389(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.402(4) . ?
C31 H31 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.389(4) . ?
C10 H10 0.9300 . ?
C38 H38 0.9300 . ?
