#------------------------------------------------------------------------------
#$Date: 2023-09-27 05:10:08 +0300 (Wed, 27 Sep 2023) $
#$Revision: 286553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1570001
loop_
_publ_author_name
'Mitchell, Travis B.'
'Zhang, Xiaotong'
'Jerozal, Ronald T.'
'Chen, Yu Sheng'
'Wang, SuYin'
'Benedict, Jason B.'
_publ_section_title
;
 Development of a scalar-based geometric parameterization approach for the
 crystal structure landscape of dithienylethene-based crystalline solids.
;
_journal_coeditor_code           YC5044
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252523008060
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C82 H60 N4 O5 S4 Zn'
_chemical_formula_sum            'C82 H60 N4 O5 S4 Zn'
_chemical_formula_weight         1374.95
_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
_audit_creation_date             2022-04-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                98.124(2)
_cell_angle_beta                 104.400(2)
_cell_angle_gamma                117.968(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2712(9)
_cell_length_b                   14.7916(9)
_cell_length_c                   19.2839(12)
_cell_measurement_reflns_used    9325
_cell_measurement_temperature    90.00
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.26
_cell_volume                     3320.3(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.635
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1237 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.9102.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       needle
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         16450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0446
_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)+(0.0360P)²+1.4334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11914
_reflns_number_total             16450
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yc5044.cif
_cod_data_source_block           dte-14
_cod_database_code               1570001
_shelx_shelxl_version_number     2019/2
_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   0.994
_shelx_estimated_absorpt_t_min   0.926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C31(H31),
  C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58), C60(H60), C65(H65), C66(H66), C67(H67),
 C68(H68), C70(H70), C71(H71), C73(H73), C74(H74), C77(H77), C78(H78), C80(H80),
  C81(H81)
2.b Idealised Me refined as rotating group with stretchable bonds:
 C12(H12A,H12B,H12C), C29(H29A,H29B,H29C), C46(H46A,H46B,H46C), C63(H63A,H63B,
 H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.61425(2) -0.02027(2) 0.31880(2) 0.01156(6) Uani 1 1 d . . . . .
S1 S 0.57310(5) -0.11665(5) -0.08197(3) 0.01755(12) Uani 1 1 d . . . . .
S2 S 0.90876(5) 0.39168(5) 0.04897(3) 0.02368(13) Uani 1 1 d . . . . .
S3 S 0.87073(5) 0.57237(4) 0.47846(3) 0.01569(12) Uani 1 1 d . . . . .
S4 S 0.83507(5) 0.43429(4) 0.73718(3) 0.01831(12) Uani 1 1 d . . . . .
O1 O 0.51238(14) -0.07504(13) 0.38157(10) 0.0236(4) Uani 1 1 d . . . . .
O2 O 0.42029(14) -0.09369(13) 0.26554(10) 0.0242(4) Uani 1 1 d . . . . .
O3 O 0.02100(13) -0.26509(12) 0.39696(9) 0.0203(4) Uani 1 1 d . . . . .
O4 O -0.22448(13) 0.00233(12) 0.37492(8) 0.0178(3) Uani 1 1 d . . . . .
O5 O -0.36888(13) -0.16196(12) 0.31151(9) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.63085(15) -0.01824(14) 0.21446(10) 0.0130(4) Uani 1 1 d . . . . .
N2 N 0.49595(19) 0.3369(2) -0.07438(13) 0.0369(6) Uani 1 1 d . . . . .
N3 N 0.66189(15) 0.14022(14) 0.36232(9) 0.0129(4) Uani 1 1 d . . . . .
N4 N 1.28917(16) 0.67255(16) 0.79088(11) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.87471(19) 0.06732(18) -0.10097(12) 0.0164(5) Uani 1 1 d . . . . .
C2 C 0.90214(18) 0.00047(18) -0.14789(12) 0.0164(5) Uani 1 1 d . . . . .
C3 C 0.8999(2) -0.08940(18) -0.13187(13) 0.0214(5) Uani 1 1 d . . . . .
H3 H 0.874826 -0.112331 -0.092835 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9340(2) -0.14567(18) -0.17241(14) 0.0228(5) Uani 1 1 d . . . . .
H4 H 0.933809 -0.205860 -0.160382 0.027 Uiso 1 1 calc R U . . .
C5 C 0.96838(19) -0.11398(18) -0.23032(13) 0.0212(5) Uani 1 1 d . . . . .
H5 H 0.992726 -0.151891 -0.257613 0.025 Uiso 1 1 calc R U . . .
C6 C 0.96740(19) -0.02731(18) -0.24864(13) 0.0197(5) Uani 1 1 d . . . . .
H6 H 0.989633 -0.006411 -0.289051 0.024 Uiso 1 1 calc R U . . .
C7 C 0.93394(19) 0.02869(18) -0.20792(12) 0.0177(5) Uani 1 1 d . . . . .
H7 H 0.932567 0.087687 -0.221086 0.021 Uiso 1 1 calc R U . . .
C8 C 0.77356(19) 0.00905(18) -0.07980(12) 0.0167(5) Uani 1 1 d . . . . .
C9 C 0.77996(19) 0.02635(18) -0.00418(12) 0.0182(5) Uani 1 1 d . . . . .
H9 H 0.848653 0.075857 0.036969 0.022 Uiso 1 1 calc R U . . .
C10 C 0.67845(18) -0.03455(18) 0.00439(12) 0.0160(4) Uani 1 1 d . . . . .
C11 C 0.66566(19) -0.06820(18) -0.12880(12) 0.0166(5) Uani 1 1 d . . . . .
C12 C 0.6227(2) -0.1085(2) -0.21267(12) 0.0239(5) Uani 1 1 d . . . . .
H12A H 0.6519(12) -0.1525(12) -0.2278(3) 0.036 Uiso 1 1 calc R U . . .
H12B H 0.6483(12) -0.0481(9) -0.2326(3) 0.036 Uiso 1 1 calc R U . . .
H12C H 0.5403(12) -0.1511(12) -0.2320(3) 0.036 Uiso 1 1 calc R U . . .
C13 C 0.65810(19) -0.03298(17) 0.07500(12) 0.0155(4) Uani 1 1 d . . . . .
C14 C 0.74548(19) -0.00790(18) 0.14043(12) 0.0191(5) Uani 1 1 d . . . . .
H14 H 0.816261 0.004461 0.138513 0.023 Uiso 1 1 calc R U . . .
C15 C 0.72923(19) -0.00106(18) 0.20771(12) 0.0183(5) Uani 1 1 d . . . . .
H15 H 0.790262 0.016639 0.251695 0.022 Uiso 1 1 calc R U . . .
C16 C 0.54625(19) -0.04410(17) 0.15155(12) 0.0162(5) Uani 1 1 d . . . . .
H16 H 0.476005 -0.057183 0.155057 0.019 Uiso 1 1 calc R U . . .
C17 C 0.55560(19) -0.05285(17) 0.08151(12) 0.0168(5) Uani 1 1 d . . . . .
H17 H 0.492675 -0.072241 0.038262 0.020 Uiso 1 1 calc R U . . .
C18 C 0.94243(19) 0.17575(18) -0.07561(12) 0.0172(5) Uani 1 1 d . . . . .
C19 C 1.05509(19) 0.23495(18) -0.08403(12) 0.0177(5) Uani 1 1 d . . . . .
C20 C 1.0830(2) 0.32250(19) -0.11214(13) 0.0232(5) Uani 1 1 d . . . . .
H20 H 1.030999 0.345833 -0.124515 0.028 Uiso 1 1 calc R U . . .
C21 C 1.1861(2) 0.3754(2) -0.12205(16) 0.0318(6) Uani 1 1 d . . . . .
H21 H 1.203403 0.433689 -0.142443 0.038 Uiso 1 1 calc R U . . .
C22 C 1.2640(2) 0.3447(2) -0.10273(16) 0.0347(6) Uani 1 1 d . . . . .
H22 H 1.334332 0.381090 -0.110091 0.042 Uiso 1 1 calc R U . . .
C23 C 1.2389(2) 0.2601(2) -0.07238(15) 0.0281(6) Uani 1 1 d . . . . .
H23 H 1.292957 0.239517 -0.057832 0.034 Uiso 1 1 calc R U . . .
C24 C 1.1356(2) 0.20569(19) -0.06327(13) 0.0224(5) Uani 1 1 d . . . . .
H24 H 1.119036 0.147708 -0.042656 0.027 Uiso 1 1 calc R U . . .
C25 C 0.90816(19) 0.24493(18) -0.03934(12) 0.0182(5) Uani 1 1 d . . . . .
C26 C 0.80031(19) 0.23362(18) -0.07101(13) 0.0192(5) Uani 1 1 d . . . . .
H26 H 0.743168 0.180264 -0.116508 0.023 Uiso 1 1 calc R U . . .
C27 C 0.78689(19) 0.30668(19) -0.02979(13) 0.0202(5) Uani 1 1 d . . . . .
C28 C 0.9775(2) 0.32913(19) 0.02587(13) 0.0200(5) Uani 1 1 d . . . . .
C29 C 1.0976(2) 0.3715(2) 0.07450(14) 0.0285(6) Uani 1 1 d . . . . .
H29A H 1.1150(6) 0.3142(9) 0.0668(7) 0.043 Uiso 1 1 calc R U . . .
H29B H 1.1075(5) 0.3953(13) 0.1279(8) 0.043 Uiso 1 1 calc R U . . .
H29C H 1.1500(8) 0.4332(13) 0.0610(7) 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6885(2) 0.31875(19) -0.04461(13) 0.0219(5) Uani 1 1 d . . . . .
C31 C 0.6191(2) 0.29644(19) -0.11778(14) 0.0232(5) Uani 1 1 d . . . . .
H31 H 0.636545 0.274885 -0.159193 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5250(2) 0.3059(2) -0.12971(15) 0.0269(6) Uani 1 1 d . . . . .
H32 H 0.478359 0.289326 -0.180012 0.032 Uiso 1 1 calc R U . . .
C33 C 0.5627(2) 0.3574(3) -0.00408(16) 0.0403(7) Uani 1 1 d . . . . .
H33 H 0.543213 0.378917 0.036199 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6573(2) 0.3491(2) 0.01329(15) 0.0332(6) Uani 1 1 d . . . . .
H34 H 0.700713 0.363884 0.064102 0.040 Uiso 1 1 calc R U . . .
C35 C 0.70127(17) 0.63152(16) 0.59872(12) 0.0128(4) Uani 1 1 d . . . . .
C36 C 0.67163(17) 0.70997(16) 0.57665(12) 0.0129(4) Uani 1 1 d . . . . .
C37 C 0.62946(19) 0.70311(18) 0.50111(12) 0.0167(5) Uani 1 1 d . . . . .
H37 H 0.610420 0.642537 0.463011 0.020 Uiso 1 1 calc R U . . .
C38 C 0.61504(19) 0.78383(18) 0.48101(13) 0.0191(5) Uani 1 1 d . . . . .
H38 H 0.585738 0.777682 0.429482 0.023 Uiso 1 1 calc R U . . .
C39 C 0.64325(19) 0.87295(18) 0.53585(13) 0.0182(5) Uani 1 1 d . . . . .
H39 H 0.634129 0.928397 0.522235 0.022 Uiso 1 1 calc R U . . .
C40 C 0.68485(18) 0.88056(17) 0.61068(13) 0.0168(5) Uani 1 1 d . . . . .
H40 H 0.704353 0.941572 0.648557 0.020 Uiso 1 1 calc R U . . .
C41 C 0.69833(18) 0.79991(17) 0.63085(12) 0.0144(4) Uani 1 1 d . . . . .
H41 H 0.726237 0.806053 0.682513 0.017 Uiso 1 1 calc R U . . .
C42 C 0.74814(17) 0.59050(16) 0.55021(11) 0.0122(4) Uani 1 1 d . . . . .
C43 C 0.70066(17) 0.47901(16) 0.51879(11) 0.0129(4) Uani 1 1 d . . . . .
H43 H 0.635733 0.425432 0.525460 0.016 Uiso 1 1 calc R U . . .
C44 C 0.75651(17) 0.45540(16) 0.47805(12) 0.0131(4) Uani 1 1 d . . . . .
C45 C 0.84041(19) 0.65159(17) 0.53194(12) 0.0150(4) Uani 1 1 d . . . . .
C46 C 0.9131(2) 0.77190(17) 0.55342(13) 0.0211(5) Uani 1 1 d . . . . .
H46A H 0.9895(11) 0.7928(4) 0.5575(8) 0.032 Uiso 1 1 calc R U . . .
H46B H 0.9135(11) 0.8030(5) 0.6009(8) 0.032 Uiso 1 1 calc R U . . .
H46C H 0.8827(9) 0.7969(4) 0.5156(7) 0.032 Uiso 1 1 calc R U . . .
C47 C 0.72652(17) 0.34925(16) 0.43688(11) 0.0118(4) Uani 1 1 d . . . . .
C48 C 0.61775(18) 0.26107(17) 0.42126(12) 0.0155(4) Uani 1 1 d . . . . .
H48 H 0.563436 0.271003 0.435692 0.019 Uiso 1 1 calc R U . . .
C49 C 0.58981(18) 0.15991(17) 0.38491(12) 0.0156(4) Uani 1 1 d . . . . .
H49 H 0.515795 0.101077 0.375327 0.019 Uiso 1 1 calc R U . . .
C50 C 0.76477(19) 0.22477(17) 0.37539(12) 0.0157(4) Uani 1 1 d . . . . .
H50 H 0.816509 0.212546 0.359020 0.019 Uiso 1 1 calc R U . . .
C51 C 0.79984(19) 0.32882(17) 0.41139(12) 0.0161(4) Uani 1 1 d . . . . .
H51 H 0.873605 0.386203 0.418737 0.019 Uiso 1 1 calc R U . . .
C52 C 0.69324(17) 0.59757(16) 0.66037(12) 0.0128(4) Uani 1 1 d . . . . .
C53 C 0.62379(18) 0.60669(16) 0.70361(12) 0.0135(4) Uani 1 1 d . . . . .
C54 C 0.66154(19) 0.62632(18) 0.78145(12) 0.0186(5) Uani 1 1 d . . . . .
H54 H 0.733624 0.636512 0.806680 0.022 Uiso 1 1 calc R U . . .
C55 C 0.5962(2) 0.6313(2) 0.82266(13) 0.0237(5) Uani 1 1 d . . . . .
H55 H 0.623535 0.644918 0.875534 0.028 Uiso 1 1 calc R U . . .
C56 C 0.4904(2) 0.6161(2) 0.78624(14) 0.0235(5) Uani 1 1 d . . . . .
H56 H 0.445601 0.620563 0.814111 0.028 Uiso 1 1 calc R U . . .
C57 C 0.45094(19) 0.59452(19) 0.70895(13) 0.0208(5) Uani 1 1 d . . . . .
H57 H 0.378173 0.582975 0.683802 0.025 Uiso 1 1 calc R U . . .
C58 C 0.51624(18) 0.58959(17) 0.66807(12) 0.0153(4) Uani 1 1 d . . . . .
H58 H 0.487655 0.574363 0.615084 0.018 Uiso 1 1 calc R U . . .
C59 C 0.76253(18) 0.55120(17) 0.68922(12) 0.0133(4) Uani 1 1 d . . . . .
C60 C 0.88141(18) 0.60647(17) 0.70322(12) 0.0143(4) Uani 1 1 d . . . . .
H60 H 0.921071 0.673820 0.694754 0.017 Uiso 1 1 calc R U . . .
C61 C 0.93324(18) 0.55500(17) 0.72962(12) 0.0152(4) Uani 1 1 d . . . . .
C62 C 0.72500(18) 0.45633(17) 0.70685(12) 0.0166(5) Uani 1 1 d . . . . .
C63 C 0.6085(2) 0.37709(19) 0.70262(15) 0.0258(6) Uani 1 1 d . . . . .
H63A H 0.5924(6) 0.3047(11) 0.6844(9) 0.039 Uiso 1 1 calc R U . . .
H63B H 0.5531(8) 0.3863(9) 0.6684(9) 0.039 Uiso 1 1 calc R U . . .
H63C H 0.6039(5) 0.3886(9) 0.7523(7) 0.039 Uiso 1 1 calc R U . . .
C64 C 1.05431(18) 0.59262(17) 0.75030(12) 0.0158(4) Uani 1 1 d . . . . .
C65 C 1.13600(19) 0.70208(18) 0.78299(13) 0.0199(5) Uani 1 1 d . . . . .
H65 H 1.113207 0.752079 0.792372 0.024 Uiso 1 1 calc R U . . .
C66 C 1.2499(2) 0.73730(19) 0.80159(14) 0.0230(5) Uani 1 1 d . . . . .
H66 H 1.303575 0.812179 0.823343 0.028 Uiso 1 1 calc R U . . .
C67 C 1.2107(2) 0.56820(19) 0.75998(14) 0.0229(5) Uani 1 1 d . . . . .
H67 H 1.236448 0.520309 0.751728 0.028 Uiso 1 1 calc R U . . .
C68 C 1.09432(19) 0.52443(18) 0.73898(13) 0.0207(5) Uani 1 1 d . . . . .
H68 H 1.042874 0.449167 0.717254 0.025 Uiso 1 1 calc R U . . .
C69 C 0.31385(18) -0.14621(16) 0.34588(12) 0.0142(4) Uani 1 1 d . . . . .
C70 C 0.31622(19) -0.15843(19) 0.41618(13) 0.0207(5) Uani 1 1 d . . . . .
H70 H 0.385483 -0.140620 0.452877 0.025 Uiso 1 1 calc R U . . .
C71 C 0.2185(2) -0.19635(19) 0.43331(13) 0.0212(5) Uani 1 1 d . . . . .
H71 H 0.220147 -0.205114 0.481380 0.025 Uiso 1 1 calc R U . . .
C72 C 0.11878(18) -0.22123(17) 0.37970(13) 0.0150(4) Uani 1 1 d . . . . .
C73 C 0.11424(18) -0.20984(17) 0.30919(12) 0.0155(4) Uani 1 1 d . . . . .
H73 H 0.044826 -0.227603 0.272692 0.019 Uiso 1 1 calc R U . . .
C74 C 0.21263(19) -0.17207(17) 0.29258(13) 0.0159(4) Uani 1 1 d . . . . .
H74 H 0.210621 -0.163877 0.244348 0.019 Uiso 1 1 calc R U . . .
C75 C 0.42122(19) -0.10342(17) 0.32933(14) 0.0186(5) Uani 1 1 d . . . . .
C76 C -0.18768(18) -0.14033(17) 0.36415(12) 0.0141(4) Uani 1 1 d . . . . .
C77 C -0.07078(18) -0.07122(18) 0.40025(12) 0.0160(4) Uani 1 1 d . . . . .
H77 H -0.040010 0.003763 0.418423 0.019 Uiso 1 1 calc R U . . .
C78 C 0.00158(19) -0.11017(18) 0.41013(13) 0.0184(5) Uani 1 1 d . . . . .
H78 H 0.081477 -0.062798 0.434383 0.022 Uiso 1 1 calc R U . . .
C79 C -0.04586(18) -0.22017(18) 0.38363(12) 0.0157(4) Uani 1 1 d . . . . .
C80 C -0.16168(19) -0.29013(18) 0.34838(12) 0.0175(5) Uani 1 1 d . . . . .
H80 H -0.192352 -0.365205 0.331145 0.021 Uiso 1 1 calc R U . . .
C81 C -0.23284(19) -0.25027(18) 0.33829(12) 0.0176(5) Uani 1 1 d . . . . .
H81 H -0.312622 -0.297987 0.313684 0.021 Uiso 1 1 calc R U . . .
C82 C -0.26513(18) -0.09767(18) 0.35014(12) 0.0152(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'
N N 0.0061 0.0033 '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'
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
O1 Zn1 O2 59.92(6) . . ?
O1 Zn1 O4 109.10(6) . 1_655 ?
O1 Zn1 O5 89.25(6) . 1_655 ?
O1 Zn1 N1 149.70(7) . . ?
O1 Zn1 N3 93.03(7) . . ?
O1 Zn1 C75 30.11(7) . . ?
O1 Zn1 C82 101.27(6) . 1_655 ?
O2 Zn1 C75 29.81(7) . . ?
O2 Zn1 C82 133.73(7) . 1_655 ?
O4 Zn1 O2 162.67(6) 1_655 . ?
O4 Zn1 O5 61.10(6) 1_655 1_655 ?
O4 Zn1 C75 137.99(7) 1_655 . ?
O4 Zn1 C82 30.73(6) 1_655 1_655 ?
O5 Zn1 O2 103.65(6) 1_655 . ?
O5 Zn1 C75 97.82(6) 1_655 . ?
O5 Zn1 C82 30.39(6) 1_655 1_655 ?
N1 Zn1 O2 91.08(6) . . ?
N1 Zn1 O4 96.65(6) . 1_655 ?
N1 Zn1 O5 89.51(6) . 1_655 ?
N1 Zn1 N3 100.05(7) . . ?
N1 Zn1 C75 120.54(8) . . ?
N1 Zn1 C82 92.68(7) . 1_655 ?
N3 Zn1 O2 97.90(6) . . ?
N3 Zn1 O4 96.00(6) . 1_655 ?
N3 Zn1 O5 156.26(6) . 1_655 ?
N3 Zn1 C75 95.91(7) . . ?
N3 Zn1 C82 126.60(7) . 1_655 ?
C82 Zn1 C75 121.20(7) 1_655 . ?
C11 S1 C10 92.48(11) . . ?
C28 S2 C27 92.74(11) . . ?
C45 S3 C44 92.21(10) . . ?
C62 S4 C61 92.51(11) . . ?
C75 O1 Zn1 94.72(14) . . ?
C75 O2 Zn1 83.95(14) . . ?
C72 O3 C79 117.60(16) . . ?
C82 O4 Zn1 90.41(13) . 1_455 ?
C82 O5 Zn1 86.97(13) . 1_455 ?
C15 N1 Zn1 118.38(15) . . ?
C16 N1 Zn1 124.22(15) . . ?
C16 N1 C15 117.01(19) . . ?
C32 N2 C33 116.4(2) . . ?
C49 N3 Zn1 118.98(14) . . ?
C50 N3 Zn1 123.70(14) . . ?
C50 N3 C49 117.03(18) . . ?
C67 N4 C66 115.9(2) . . ?
C8 C1 C2 116.99(19) . . ?
C18 C1 C2 121.3(2) . . ?
C18 C1 C8 121.6(2) . . ?
C3 C2 C1 121.5(2) . . ?
C7 C2 C1 120.3(2) . . ?
C7 C2 C3 118.2(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C1 122.4(2) . . ?
C11 C8 C1 125.7(2) . . ?
C11 C8 C9 111.9(2) . . ?
C8 C9 H9 122.9 . . ?
C10 C9 C8 114.1(2) . . ?
C10 C9 H9 122.9 . . ?
C9 C10 S1 110.16(16) . . ?
C9 C10 C13 126.6(2) . . ?
C13 C10 S1 123.20(17) . . ?
C8 C11 S1 111.31(16) . . ?
C8 C11 C12 128.8(2) . . ?
C12 C11 S1 119.83(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 119.3(2) . . ?
C14 C13 C17 117.1(2) . . ?
C17 C13 C10 123.6(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
N1 C15 C14 123.2(2) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N1 C16 H16 118.3 . . ?
N1 C16 C17 123.4(2) . . ?
C17 C16 H16 118.3 . . ?
C13 C17 H17 120.3 . . ?
C16 C17 C13 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C1 C18 C19 122.7(2) . . ?
C1 C18 C25 122.3(2) . . ?
C25 C18 C19 114.96(19) . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 C24 118.4(2) . . ?
C24 C19 C18 121.3(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C18 122.9(2) . . ?
C28 C25 C18 124.4(2) . . ?
C28 C25 C26 112.6(2) . . ?
C25 C26 H26 123.2 . . ?
C27 C26 C25 113.7(2) . . ?
C27 C26 H26 123.2 . . ?
C26 C27 S2 110.26(17) . . ?
C26 C27 C30 128.8(2) . . ?
C30 C27 S2 120.94(17) . . ?
C25 C28 S2 110.72(17) . . ?
C25 C28 C29 129.9(2) . . ?
C29 C28 S2 119.33(17) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C27 121.3(2) . . ?
C34 C30 C27 121.7(2) . . ?
C34 C30 C31 117.0(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(2) . . ?
C32 C31 H31 120.2 . . ?
N2 C32 C31 123.5(2) . . ?
N2 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
N2 C33 H33 117.9 . . ?
N2 C33 C34 124.3(3) . . ?
C34 C33 H33 117.9 . . ?
C30 C34 H34 120.4 . . ?
C33 C34 C30 119.1(3) . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C42 116.31(18) . . ?
C52 C35 C36 125.85(19) . . ?
C52 C35 C42 117.79(18) . . ?
C37 C36 C35 121.21(19) . . ?
C41 C36 C35 120.51(19) . . ?
C41 C36 C37 117.8(2) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 120.9(2) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(2) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(2) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.1(2) . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C35 121.73(18) . . ?
C45 C42 C35 126.22(19) . . ?
C45 C42 C43 112.03(18) . . ?
C42 C43 H43 122.9 . . ?
C44 C43 C42 114.11(19) . . ?
C44 C43 H43 122.9 . . ?
C43 C44 S3 110.23(16) . . ?
C43 C44 C47 127.29(19) . . ?
C47 C44 S3 122.45(16) . . ?
C42 C45 S3 111.40(16) . . ?
C42 C45 C46 128.4(2) . . ?
C46 C45 S3 120.19(16) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C44 119.17(19) . . ?
C51 C47 C44 124.09(19) . . ?
C51 C47 C48 116.74(19) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.7(2) . . ?
C49 C48 H48 120.1 . . ?
N3 C49 C48 123.3(2) . . ?
N3 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
N3 C50 H50 118.2 . . ?
N3 C50 C51 123.5(2) . . ?
C51 C50 H50 118.2 . . ?
C47 C51 H51 120.2 . . ?
C50 C51 C47 119.6(2) . . ?
C50 C51 H51 120.2 . . ?
C35 C52 C53 125.13(19) . . ?
C35 C52 C59 118.34(19) . . ?
C53 C52 C59 116.49(18) . . ?
C54 C53 C52 120.51(19) . . ?
C58 C53 C52 121.64(19) . . ?
C58 C53 C54 117.74(19) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.5(2) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.7(2) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(2) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.7(2) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.9(2) . . ?
C57 C58 H58 119.6 . . ?
C60 C59 C52 120.98(19) . . ?
C62 C59 C52 126.95(19) . . ?
C62 C59 C60 112.05(19) . . ?
C59 C60 H60 122.8 . . ?
C61 C60 C59 114.4(2) . . ?
C61 C60 H60 122.8 . . ?
C60 C61 S4 110.21(16) . . ?
C60 C61 C64 126.9(2) . . ?
C64 C61 S4 122.89(16) . . ?
C59 C62 S4 110.76(16) . . ?
C59 C62 C63 128.9(2) . . ?
C63 C62 S4 120.30(17) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C61 119.97(19) . . ?
C68 C64 C61 123.3(2) . . ?
C68 C64 C65 116.7(2) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(2) . . ?
C66 C65 H65 120.1 . . ?
N4 C66 C65 124.0(2) . . ?
N4 C66 H66 118.0 . . ?
C65 C66 H66 118.0 . . ?
N4 C67 H67 117.6 . . ?
N4 C67 C68 124.8(2) . . ?
C68 C67 H67 117.6 . . ?
C64 C68 H68 120.6 . . ?
C67 C68 C64 118.8(2) . . ?
C67 C68 H68 120.6 . . ?
C70 C69 C75 119.4(2) . . ?
C74 C69 C70 119.5(2) . . ?
C74 C69 C75 121.1(2) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.6(2) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 H71 120.4 . . ?
C72 C71 C70 119.1(2) . . ?
C72 C71 H71 120.4 . . ?
C71 C72 O3 117.71(19) . . ?
C71 C72 C73 121.4(2) . . ?
C73 C72 O3 120.74(19) . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 119.0(2) . . ?
C74 C73 H73 120.5 . . ?
C69 C74 C73 120.5(2) . . ?
C69 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
O1 C75 Zn1 55.17(11) . . ?
O1 C75 C69 118.3(2) . . ?
O2 C75 Zn1 66.24(12) . . ?
O2 C75 O1 121.4(2) . . ?
O2 C75 C69 120.3(2) . . ?
C69 C75 Zn1 172.88(18) . . ?
C77 C76 C81 119.5(2) . . ?
C77 C76 C82 120.89(19) . . ?
C81 C76 C82 119.57(19) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 121.0(2) . . ?
C78 C77 H77 119.5 . . ?
C77 C78 H78 120.9 . . ?
C77 C78 C79 118.2(2) . . ?
C79 C78 H78 120.9 . . ?
C78 C79 O3 121.0(2) . . ?
C80 C79 O3 117.11(19) . . ?
C80 C79 C78 121.7(2) . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.6(2) . . ?
C81 C80 H80 120.2 . . ?
C76 C81 H81 120.0 . . ?
C80 C81 C76 120.1(2) . . ?
C80 C81 H81 120.0 . . ?
O4 C82 Zn1 58.86(11) . 1_455 ?
O4 C82 C76 119.70(19) . . ?
O5 C82 Zn1 62.64(11) . 1_455 ?
O5 C82 O4 121.4(2) . . ?
O5 C82 C76 118.82(19) . . ?
C76 C82 Zn1 174.88(15) . 1_455 ?
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 O1 2.0695(16) . ?
Zn1 O2 2.3124(17) . ?
Zn1 O4 2.1255(15) 1_655 ?
Zn1 O5 2.2084(15) 1_655 ?
Zn1 N1 2.0864(17) . ?
Zn1 N3 2.1074(17) . ?
Zn1 C75 2.513(2) . ?
Zn1 C82 2.483(2) 1_655 ?
S1 C10 1.726(2) . ?
S1 C11 1.721(2) . ?
S2 C27 1.734(2) . ?
S2 C28 1.723(2) . ?
S3 C44 1.731(2) . ?
S3 C45 1.726(2) . ?
S4 C61 1.732(2) . ?
S4 C62 1.730(2) . ?
O1 C75 1.265(3) . ?
O2 C75 1.256(3) . ?
O3 C72 1.386(2) . ?
O3 C79 1.392(3) . ?
O4 C82 1.269(3) . ?
O5 C82 1.258(3) . ?
N1 C15 1.348(3) . ?
N1 C16 1.335(3) . ?
N2 C32 1.334(3) . ?
N2 C33 1.345(4) . ?
N3 C49 1.342(3) . ?
N3 C50 1.337(3) . ?
N4 C66 1.334(3) . ?
N4 C67 1.333(3) . ?
C1 C2 1.495(3) . ?
C1 C8 1.490(3) . ?
C1 C18 1.355(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 C11 1.375(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(3) . ?
C10 C13 1.460(3) . ?
C11 C12 1.496(3) . ?
C12 H12A 0.970(14) . ?
C12 H12B 0.970(14) . ?
C12 H12C 0.970(14) . ?
C13 C14 1.391(3) . ?
C13 C17 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.492(3) . ?
C18 C25 1.488(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.398(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(3) . ?
C25 C28 1.376(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(3) . ?
C27 C30 1.461(3) . ?
C28 C29 1.496(3) . ?
C29 H29A 0.992(15) . ?
C29 H29B 0.992(15) . ?
C29 H29C 0.992(15) . ?
C30 C31 1.395(3) . ?
C30 C34 1.393(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.375(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.489(3) . ?
C35 C42 1.491(3) . ?
C35 C52 1.364(3) . ?
C36 C37 1.400(3) . ?
C36 C41 1.393(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.418(3) . ?
C42 C45 1.371(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(3) . ?
C44 C47 1.458(3) . ?
C45 C46 1.504(3) . ?
C46 H46A 0.962(13) . ?
C46 H46B 0.962(13) . ?
C46 H46C 0.962(13) . ?
C47 C48 1.400(3) . ?
C47 C51 1.392(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.380(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.483(3) . ?
C52 C59 1.493(3) . ?
C53 C54 1.399(3) . ?
C53 C58 1.398(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.424(3) . ?
C59 C62 1.375(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.355(3) . ?
C61 C64 1.465(3) . ?
C62 C63 1.491(3) . ?
C63 H63A 0.973(14) . ?
C63 H63B 0.973(14) . ?
C63 H63C 0.973(14) . ?
C64 C65 1.398(3) . ?
C64 C68 1.390(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.380(3) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.388(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.387(3) . ?
C69 C74 1.386(3) . ?
C69 C75 1.497(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.378(3) . ?
C72 C73 1.383(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.387(3) . ?
C74 H74 0.9500 . ?
C76 C77 1.391(3) . ?
C76 C81 1.392(3) . ?
C76 C82 1.499(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.388(3) . ?
C79 C80 1.379(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(3) . ?
C81 H81 0.9500 . ?
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 O1 C75 O2 1.5(2) . . . . ?
Zn1 O1 C75 C69 -176.63(16) . . . . ?
Zn1 O2 C75 O1 -1.4(2) . . . . ?
Zn1 O2 C75 C69 176.75(18) . . . . ?
Zn1 O4 C82 O5 -3.1(2) 1_455 . . . ?
Zn1 O4 C82 C76 174.30(17) 1_455 . . . ?
Zn1 O5 C82 O4 3.0(2) 1_455 . . . ?
Zn1 O5 C82 C76 -174.43(17) 1_455 . . . ?
Zn1 N1 C15 C14 173.79(17) . . . . ?
Zn1 N1 C16 C17 -173.21(16) . . . . ?
Zn1 N3 C49 C48 172.91(16) . . . . ?
Zn1 N3 C50 C51 -172.66(16) . . . . ?
S1 C10 C13 C14 150.10(18) . . . . ?
S1 C10 C13 C17 -31.5(3) . . . . ?
S2 C27 C30 C31 146.2(2) . . . . ?
S2 C27 C30 C34 -36.2(3) . . . . ?
S3 C44 C47 C48 -162.17(16) . . . . ?
S3 C44 C47 C51 17.8(3) . . . . ?
S4 C61 C64 C65 -144.42(19) . . . . ?
S4 C61 C64 C68 35.8(3) . . . . ?
O3 C72 C73 C74 -175.87(19) . . . . ?
O3 C79 C80 C81 175.65(19) . . . . ?
N1 C16 C17 C13 -0.7(3) . . . . ?
N2 C33 C34 C30 0.7(5) . . . . ?
N3 C50 C51 C47 0.8(3) . . . . ?
N4 C67 C68 C64 0.1(4) . . . . ?
C1 C2 C3 C4 -175.0(2) . . . . ?
C1 C2 C7 C6 175.3(2) . . . . ?
C1 C8 C9 C10 -179.9(2) . . . . ?
C1 C8 C11 S1 179.53(18) . . . . ?
C1 C8 C11 C12 -2.8(4) . . . . ?
C1 C18 C19 C20 131.4(2) . . . . ?
C1 C18 C19 C24 -49.5(3) . . . . ?
C1 C18 C25 C26 -49.0(3) . . . . ?
C1 C18 C25 C28 134.0(2) . . . . ?
C2 C1 C8 C9 124.9(2) . . . . ?
C2 C1 C8 C11 -53.3(3) . . . . ?
C2 C1 C18 C19 -7.9(3) . . . . ?
C2 C1 C18 C25 170.1(2) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C3 C2 C7 C6 -2.9(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C7 1.2(3) . . . . ?
C5 C6 C7 C2 0.7(3) . . . . ?
C7 C2 C3 C4 3.2(3) . . . . ?
C8 C1 C2 C3 -44.6(3) . . . . ?
C8 C1 C2 C7 137.3(2) . . . . ?
C8 C1 C18 C19 168.5(2) . . . . ?
C8 C1 C18 C25 -13.4(3) . . . . ?
C8 C9 C10 S1 1.1(3) . . . . ?
C8 C9 C10 C13 -178.9(2) . . . . ?
C9 C8 C11 S1 1.2(2) . . . . ?
C9 C8 C11 C12 178.8(2) . . . . ?
C9 C10 C13 C14 -30.0(3) . . . . ?
C9 C10 C13 C17 148.4(2) . . . . ?
C10 S1 C11 C8 -0.51(18) . . . . ?
C10 S1 C11 C12 -178.38(19) . . . . ?
C10 C13 C14 C15 176.9(2) . . . . ?
C10 C13 C17 C16 -176.7(2) . . . . ?
C11 S1 C10 C9 -0.31(18) . . . . ?
C11 S1 C10 C13 179.61(19) . . . . ?
C11 C8 C9 C10 -1.5(3) . . . . ?
C13 C14 C15 N1 0.4(3) . . . . ?
C14 C13 C17 C16 1.7(3) . . . . ?
C15 N1 C16 C17 -0.6(3) . . . . ?
C16 N1 C15 C14 0.7(3) . . . . ?
C17 C13 C14 C15 -1.6(3) . . . . ?
C18 C1 C2 C3 132.0(2) . . . . ?
C18 C1 C2 C7 -46.1(3) . . . . ?
C18 C1 C8 C9 -51.7(3) . . . . ?
C18 C1 C8 C11 130.1(2) . . . . ?
C18 C19 C20 C21 -178.1(2) . . . . ?
C18 C19 C24 C23 179.0(2) . . . . ?
C18 C25 C26 C27 -178.5(2) . . . . ?
C18 C25 C28 S2 178.64(18) . . . . ?
C18 C25 C28 C29 0.3(4) . . . . ?
C19 C18 C25 C26 129.1(2) . . . . ?
C19 C18 C25 C28 -47.8(3) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C20 C19 C24 C23 -1.8(3) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C24 C19 C20 C21 2.8(4) . . . . ?
C25 C18 C19 C20 -46.7(3) . . . . ?
C25 C18 C19 C24 132.4(2) . . . . ?
C25 C26 C27 S2 0.4(3) . . . . ?
C25 C26 C27 C30 -179.6(2) . . . . ?
C26 C25 C28 S2 1.4(3) . . . . ?
C26 C25 C28 C29 -176.9(2) . . . . ?
C26 C27 C30 C31 -33.7(4) . . . . ?
C26 C27 C30 C34 143.9(3) . . . . ?
C27 S2 C28 C25 -1.01(19) . . . . ?
C27 S2 C28 C29 177.6(2) . . . . ?
C27 C30 C31 C32 178.2(2) . . . . ?
C27 C30 C34 C33 -178.9(3) . . . . ?
C28 S2 C27 C26 0.32(19) . . . . ?
C28 S2 C27 C30 -179.6(2) . . . . ?
C28 C25 C26 C27 -1.2(3) . . . . ?
C30 C31 C32 N2 0.8(4) . . . . ?
C31 C30 C34 C33 -1.2(4) . . . . ?
C32 N2 C33 C34 0.6(5) . . . . ?
C33 N2 C32 C31 -1.4(4) . . . . ?
C34 C30 C31 C32 0.5(4) . . . . ?
C35 C36 C37 C38 -172.1(2) . . . . ?
C35 C36 C41 C40 171.53(19) . . . . ?
C35 C42 C43 C44 -177.70(19) . . . . ?
C35 C42 C45 S3 176.85(17) . . . . ?
C35 C42 C45 C46 -2.2(4) . . . . ?
C35 C52 C53 C54 -145.2(2) . . . . ?
C35 C52 C53 C58 38.8(3) . . . . ?
C35 C52 C59 C60 50.8(3) . . . . ?
C35 C52 C59 C62 -130.7(2) . . . . ?
C36 C35 C42 C43 -127.1(2) . . . . ?
C36 C35 C42 C45 54.7(3) . . . . ?
C36 C35 C52 C53 18.9(3) . . . . ?
C36 C35 C52 C59 -158.63(19) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C37 C36 C41 C40 -0.7(3) . . . . ?
C37 C38 C39 C40 -0.6(3) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C36 0.7(3) . . . . ?
C41 C36 C37 C38 0.1(3) . . . . ?
C42 C35 C36 C37 34.0(3) . . . . ?
C42 C35 C36 C41 -138.0(2) . . . . ?
C42 C35 C52 C53 -163.73(19) . . . . ?
C42 C35 C52 C59 18.8(3) . . . . ?
C42 C43 C44 S3 0.4(2) . . . . ?
C42 C43 C44 C47 -177.69(19) . . . . ?
C43 C42 C45 S3 -1.5(2) . . . . ?
C43 C42 C45 C46 179.4(2) . . . . ?
C43 C44 C47 C48 15.7(3) . . . . ?
C43 C44 C47 C51 -164.4(2) . . . . ?
C44 S3 C45 C42 1.49(17) . . . . ?
C44 S3 C45 C46 -179.34(19) . . . . ?
C44 C47 C48 C49 -177.59(19) . . . . ?
C44 C47 C51 C50 177.5(2) . . . . ?
C45 S3 C44 C43 -1.04(17) . . . . ?
C45 S3 C44 C47 177.12(18) . . . . ?
C45 C42 C43 C44 0.8(3) . . . . ?
C47 C48 C49 N3 -0.7(3) . . . . ?
C48 C47 C51 C50 -2.5(3) . . . . ?
C49 N3 C50 C51 1.1(3) . . . . ?
C50 N3 C49 C48 -1.1(3) . . . . ?
C51 C47 C48 C49 2.4(3) . . . . ?
C52 C35 C36 C37 -148.6(2) . . . . ?
C52 C35 C36 C41 39.4(3) . . . . ?
C52 C35 C42 C43 55.3(3) . . . . ?
C52 C35 C42 C45 -122.9(2) . . . . ?
C52 C53 C54 C55 -177.6(2) . . . . ?
C52 C53 C58 C57 177.6(2) . . . . ?
C52 C59 C60 C61 179.69(19) . . . . ?
C52 C59 C62 S4 179.28(17) . . . . ?
C52 C59 C62 C63 -0.6(4) . . . . ?
C53 C52 C59 C60 -127.0(2) . . . . ?
C53 C52 C59 C62 51.6(3) . . . . ?
C53 C54 C55 C56 0.2(4) . . . . ?
C54 C53 C58 C57 1.5(3) . . . . ?
C54 C55 C56 C57 1.1(4) . . . . ?
C55 C56 C57 C58 -1.0(4) . . . . ?
C56 C57 C58 C53 -0.3(3) . . . . ?
C58 C53 C54 C55 -1.5(3) . . . . ?
C59 C52 C53 C54 32.4(3) . . . . ?
C59 C52 C53 C58 -143.6(2) . . . . ?
C59 C60 C61 S4 0.6(2) . . . . ?
C59 C60 C61 C64 -178.8(2) . . . . ?
C60 C59 C62 S4 -2.1(2) . . . . ?
C60 C59 C62 C63 178.0(2) . . . . ?
C60 C61 C64 C65 35.0(3) . . . . ?
C60 C61 C64 C68 -144.9(2) . . . . ?
C61 S4 C62 C59 2.08(18) . . . . ?
C61 S4 C62 C63 -178.0(2) . . . . ?
C61 C64 C65 C66 -179.3(2) . . . . ?
C61 C64 C68 C67 179.5(2) . . . . ?
C62 S4 C61 C60 -1.53(18) . . . . ?
C62 S4 C61 C64 177.95(19) . . . . ?
C62 C59 C60 C61 1.0(3) . . . . ?
C64 C65 C66 N4 -0.5(4) . . . . ?
C65 C64 C68 C67 -0.4(3) . . . . ?
C66 N4 C67 C68 0.0(4) . . . . ?
C67 N4 C66 C65 0.2(4) . . . . ?
C68 C64 C65 C66 0.6(3) . . . . ?
C69 C70 C71 C72 -0.4(4) . . . . ?
C70 C69 C74 C73 0.1(3) . . . . ?
C70 C69 C75 O1 -3.2(3) . . . . ?
C70 C69 C75 O2 178.7(2) . . . . ?
C70 C71 C72 O3 176.2(2) . . . . ?
C70 C71 C72 C73 0.5(3) . . . . ?
C71 C72 C73 C74 -0.3(3) . . . . ?
C72 O3 C79 C78 -50.6(3) . . . . ?
C72 O3 C79 C80 134.4(2) . . . . ?
C72 C73 C74 C69 0.0(3) . . . . ?
C74 C69 C70 C71 0.1(3) . . . . ?
C74 C69 C75 O1 175.74(19) . . . . ?
C74 C69 C75 O2 -2.4(3) . . . . ?
C75 C69 C70 C71 179.1(2) . . . . ?
C75 C69 C74 C73 -178.85(19) . . . . ?
C76 C77 C78 C79 -0.6(3) . . . . ?
C77 C76 C81 C80 -0.1(3) . . . . ?
C77 C76 C82 O4 -3.7(3) . . . . ?
C77 C76 C82 O5 173.7(2) . . . . ?
C77 C78 C79 O3 -174.90(19) . . . . ?
C77 C78 C79 C80 -0.1(3) . . . . ?
C78 C79 C80 C81 0.7(3) . . . . ?
C79 O3 C72 C71 131.2(2) . . . . ?
C79 O3 C72 C73 -53.0(3) . . . . ?
C79 C80 C81 C76 -0.5(3) . . . . ?
C81 C76 C77 C78 0.7(3) . . . . ?
C81 C76 C82 O4 178.64(19) . . . . ?
C81 C76 C82 O5 -3.9(3) . . . . ?
C82 C76 C77 C78 -176.9(2) . . . . ?
C82 C76 C81 C80 177.5(2) . . . . ?
