#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:49:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711239.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_7711239
loop_
_publ_author_name
'Zheng, Han-Wen'
'Yang, Dong-Dong'
'Shi, Yong-Sheng'
'Xiao, Tong'
'Zheng, Xiangjun'
_publ_section_title
;
 Multistimuli-responsive Materials Based on Zinc(II) Complex with
 High-contrast and Multicolor Switching
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02435G
_journal_year                    2022
_chemical_formula_moiety         'C84 H60 N4 O6 S2 Zn2, C2 H6 O'
_chemical_formula_sum            'C86 H66 N4 O7 S2 Zn2'
_chemical_formula_weight         1462.28
_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
_audit_creation_date             2022-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.594(2)
_cell_angle_beta                 93.475(3)
_cell_angle_gamma                94.909(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9256(3)
_cell_length_b                   19.1901(4)
_cell_length_c                   22.0658(7)
_cell_measurement_reflns_used    13353
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.9640
_cell_measurement_theta_min      4.6320
_cell_volume                     3553.58(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  33.00   1.00    3.13    --  -41.49  77.00-180.00  101
  2  ω    -13.00  15.00   1.00    3.13    --  -41.49  57.00 -30.00   28
  3  ω    -67.00 -40.00   1.00    3.13    --  -41.49  57.00 -30.00   27
  4  ω    -69.00  31.00   1.00    3.13    --  -41.49  57.00  90.00  100
  5  ω     65.00  92.00   1.00    3.13    --   41.49  37.00-120.00   27
  6  ω     13.00 108.00   1.00    3.13    --   41.49  77.00 -60.00   95
  7  ω     38.00 117.00   1.00   12.52    --  104.69-125.00 -30.00   79
  8  ω     33.00  59.00   1.00   12.52    --  104.69 -61.00 150.00   26
  9  ω     52.00 137.00   1.00   12.52    --  104.69 -77.00 -60.00   85
 10  ω     57.00  83.00   1.00   12.52    --  104.69 -94.00-120.00   26
 11  ω     33.00 130.00   1.00   12.52    --  104.69 -45.00  30.00   97
 12  ω     45.00 118.00   1.00   12.52    --  104.69 -45.00 -60.00   73
 13  ω     77.00 102.00   1.00   12.52    --  104.69 -94.00  30.00   25
 14  ω     80.00 109.00   1.00   12.52    --  104.69 -94.00  60.00   29
 15  ω     35.00 116.00   1.00   12.52    --  104.69 -45.00 150.00   81
 16  ω    106.00 178.00   1.00   12.52    --  104.69  77.00  90.00   72
 17  ω     61.00 105.00   1.00   12.52    --  104.69 -94.00 150.00   44
 18  ω     17.00 170.00   1.00   12.52    --  104.69   0.00  90.00  153
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1703067000
_diffrn_orient_matrix_UB_12      -0.0003494000
_diffrn_orient_matrix_UB_13      0.0079907000
_diffrn_orient_matrix_UB_21      0.0340869000
_diffrn_orient_matrix_UB_22      0.0215550000
_diffrn_orient_matrix_UB_23      0.0733227000
_diffrn_orient_matrix_UB_31      0.0103084000
_diffrn_orient_matrix_UB_32      0.0824543000
_diffrn_orient_matrix_UB_33      0.0057836000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24940
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.130
_diffrn_reflns_theta_min         3.724
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         13557
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0583
_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)+(0.0769P)²+4.0244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11548
_reflns_number_total             13557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02435g2.cif
_cod_data_source_block           1
_cod_database_code               7711239
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Zn'
_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   0.836
_shelx_estimated_absorpt_t_min   0.836
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C37, C38
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C37 \\sim C38: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C56(H56), C57(H57), C59(H59),
 C60(H60), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71),
  C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80)
4.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C)
4.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_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 2.944
_oxdiff_exptl_absorpt_empirical_full_min 0.321
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 0.81512(4) 0.43167(2) 0.72769(2) 0.01906(11) Uani 1 1 d . . . . .
Zn2 Zn 0.30809(4) 0.44260(2) 0.72832(2) 0.01917(11) Uani 1 1 d . . . . .
S1 S 0.77848(8) 0.25832(4) 0.55235(4) 0.02172(16) Uani 1 1 d . . . . .
S2 S 0.32446(9) 0.62377(4) 0.89590(4) 0.02545(17) Uani 1 1 d . . . . .
O1 O 0.7758(3) 0.39189(12) 0.63634(10) 0.0230(4) Uani 1 1 d . . . . .
O2 O 0.7176(3) 0.40371(13) 0.79516(11) 0.0284(5) Uani 1 1 d . . . . .
O3 O 0.2933(3) 0.54531(11) 0.77315(10) 0.0228(4) Uani 1 1 d . . . . .
O4 O 0.5203(2) 0.42932(12) 0.74584(10) 0.0220(4) Uani 1 1 d . . . . .
O5 O 1.0252(2) 0.41420(11) 0.74335(10) 0.0217(4) Uani 1 1 d . . . . .
O6 O 1.2158(2) 0.34991(12) 0.74000(11) 0.0249(5) Uani 1 1 d . . . . .
N1 N 0.7955(3) 0.53726(13) 0.73734(12) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.7144(3) 0.27901(15) 0.44328(12) 0.0233(5) Uani 1 1 d . . . . .
N3 N 0.2460(3) 0.44462(14) 0.64008(12) 0.0192(5) Uani 1 1 d . . . . .
N4 N 0.2663(3) 0.75416(16) 0.89628(14) 0.0306(6) Uani 1 1 d . . . . .
C1 C 0.7482(3) 0.43089(16) 0.59920(14) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.7388(3) 0.50939(16) 0.62134(14) 0.0200(6) Uani 1 1 d . . . . .
C3 C 0.7052(4) 0.54589(17) 0.57709(15) 0.0224(6) Uani 1 1 d . . . . .
H3 H 0.7008 0.5967 0.5918 0.027 Uiso 1 1 calc R . . . .
C4 C 0.6783(4) 0.50754(18) 0.51189(15) 0.0241(6) Uani 1 1 d . . . . .
H4 H 0.6540 0.5322 0.4832 0.029 Uiso 1 1 calc R . . . .
C5 C 0.6880(3) 0.43196(17) 0.48988(14) 0.0223(6) Uani 1 1 d . . . . .
H5 H 0.6704 0.4063 0.4461 0.027 Uiso 1 1 calc R . . . .
C6 C 0.7235(3) 0.39356(16) 0.53193(14) 0.0188(6) Uani 1 1 d . . . . .
C7 C 0.7352(3) 0.31359(16) 0.50493(14) 0.0189(6) Uani 1 1 d . . . . .
C8 C 0.7335(3) 0.20509(17) 0.42973(16) 0.0240(6) Uani 1 1 d . . . . .
C9 C 0.7194(4) 0.15286(19) 0.36751(17) 0.0313(7) Uani 1 1 d . . . . .
H9 H 0.6947 0.1664 0.3316 0.038 Uiso 1 1 calc R . . . .
C10 C 0.7434(4) 0.08044(19) 0.36153(19) 0.0348(8) Uani 1 1 d . . . . .
H10 H 0.7349 0.0452 0.3208 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7797(4) 0.05945(19) 0.4146(2) 0.0352(8) Uani 1 1 d . . . . .
H11 H 0.7952 0.0105 0.4088 0.042 Uiso 1 1 calc R . . . .
C12 C 0.7933(4) 0.10984(18) 0.47606(18) 0.0300(7) Uani 1 1 d . . . . .
H12 H 0.8178 0.0956 0.5116 0.036 Uiso 1 1 calc R . . . .
C13 C 0.7691(4) 0.18317(18) 0.48298(16) 0.0252(6) Uani 1 1 d . . . . .
C14 C 0.7610(3) 0.55645(16) 0.68779(14) 0.0204(6) Uani 1 1 d . . . . .
H14 H 0.7490 0.6061 0.6956 0.024 Uiso 1 1 calc R . . . .
C15 C 0.8010(3) 0.59101(15) 0.79963(13) 0.0176(5) Uani 1 1 d . . . . .
C16 C 0.9164(3) 0.59269(16) 0.84552(14) 0.0196(6) Uani 1 1 d . . . . .
H16 H 0.9863 0.5584 0.8358 0.024 Uiso 1 1 calc R . . . .
C17 C 0.9264(3) 0.64571(17) 0.90562(15) 0.0226(6) Uani 1 1 d . . . . .
H17 H 1.0039 0.6470 0.9362 0.027 Uiso 1 1 calc R . . . .
C18 C 0.8219(4) 0.69725(18) 0.92096(15) 0.0241(6) Uani 1 1 d . . . . .
C19 C 0.7047(4) 0.69329(17) 0.87536(15) 0.0227(6) Uani 1 1 d . . . . .
H19 H 0.6335 0.7269 0.8854 0.027 Uiso 1 1 calc R . . . .
C20 C 0.6922(3) 0.64026(16) 0.81529(14) 0.0206(6) Uani 1 1 d . . . . .
H20 H 0.6117 0.6374 0.7855 0.025 Uiso 1 1 calc R . . . .
C21 C 0.8337(4) 0.76038(18) 0.98279(16) 0.0268(7) Uani 1 1 d . . . . .
C22 C 0.8522(4) 0.7502(2) 1.04011(17) 0.0297(7) Uani 1 1 d . . . . .
C23 C 0.8541(4) 0.67400(19) 1.04541(16) 0.0262(7) Uani 1 1 d . . . . .
C24 C 0.7406(4) 0.6167(2) 1.01624(17) 0.0328(8) Uani 1 1 d . . . . .
H24 H 0.6589 0.6251 0.9923 0.039 Uiso 1 1 calc R . . . .
C25 C 0.7470(5) 0.5477(2) 1.0221(2) 0.0410(9) Uani 1 1 d . . . . .
H25 H 0.6707 0.5097 1.0017 0.049 Uiso 1 1 calc R . . . .
C26 C 0.8659(5) 0.5351(2) 1.0579(2) 0.0449(10) Uani 1 1 d . . . . .
H26 H 0.8700 0.4882 1.0613 0.054 Uiso 1 1 calc R . . . .
C27 C 0.9796(5) 0.5905(2) 1.08903(19) 0.0427(10) Uani 1 1 d . . . . .
H27 H 1.0593 0.5815 1.1136 0.051 Uiso 1 1 calc R . . . .
C28 C 0.9731(4) 0.6614(2) 1.08290(17) 0.0340(8) Uani 1 1 d . . . . .
H28 H 1.0483 0.6995 1.1040 0.041 Uiso 1 1 calc R . . . .
C29 C 0.8254(4) 0.83549(18) 0.97617(16) 0.0258(6) Uani 1 1 d . . . . .
C30 C 0.7180(4) 0.8823(2) 1.00191(17) 0.0326(7) Uani 1 1 d . . . . .
H30 H 0.6490 0.8689 1.0273 0.039 Uiso 1 1 calc R . . . .
C31 C 0.7134(5) 0.9483(2) 0.9900(2) 0.0454(10) Uani 1 1 d . . . . .
H31 H 0.6410 0.9791 1.0072 0.054 Uiso 1 1 calc R . . . .
C32 C 0.8151(5) 0.9691(2) 0.9526(2) 0.0412(9) Uani 1 1 d . . . . .
H32 H 0.8113 1.0138 0.9448 0.049 Uiso 1 1 calc R . . . .
C33 C 0.9225(4) 0.9235(2) 0.92694(16) 0.0318(7) Uani 1 1 d . . . . .
H33 H 0.9918 0.9375 0.9020 0.038 Uiso 1 1 calc R . . . .
C34 C 0.9268(4) 0.85717(18) 0.93836(16) 0.0268(7) Uani 1 1 d . . . . .
H34 H 0.9987 0.8263 0.9205 0.032 Uiso 1 1 calc R . . . .
C35 C 0.8745(4) 0.8147(2) 1.10167(16) 0.0307(7) Uani 1 1 d . . . . .
C36 C 0.7931(5) 0.8114(2) 1.15237(18) 0.0405(9) Uani 1 1 d . . . . .
H36 H 0.7241 0.7706 1.1484 0.049 Uiso 1 1 calc R . . . .
C37 C 0.8186(5) 0.8735(3) 1.2120(2) 0.0467(10) Uani 1 1 d . U . . .
H37 H 0.7657 0.8734 1.2471 0.056 Uiso 1 1 calc R . . . .
C38 C 0.9218(5) 0.9319(2) 1.21558(19) 0.0404(9) Uani 1 1 d . U . . .
H38 H 0.9347 0.9724 1.2531 0.049 Uiso 1 1 calc R . . . .
C39 C 1.0063(5) 0.9335(2) 1.16685(19) 0.0409(9) Uani 1 1 d . . . . .
H39 H 1.0789 0.9730 1.1716 0.049 Uiso 1 1 calc R . . . .
C40 C 0.9819(5) 0.8748(2) 1.10988(18) 0.0362(8) Uani 1 1 d . . . . .
H40 H 1.0388 0.8756 1.0761 0.043 Uiso 1 1 calc R . . . .
C41 C 0.2309(3) 0.59074(16) 0.74861(15) 0.0209(6) Uani 1 1 d . . . . .
C42 C 0.1755(4) 0.57109(16) 0.68220(15) 0.0218(6) Uani 1 1 d . . . . .
C43 C 0.1083(4) 0.62356(18) 0.66052(16) 0.0272(7) Uani 1 1 d . . . . .
H43 H 0.0735 0.6109 0.6174 0.033 Uiso 1 1 calc R . . . .
C44 C 0.0925(4) 0.69316(18) 0.70132(17) 0.0321(8) Uani 1 1 d . . . . .
H44 H 0.0462 0.7267 0.6861 0.039 Uiso 1 1 calc R . . . .
C45 C 0.1465(4) 0.71256(17) 0.76529(17) 0.0301(7) Uani 1 1 d . . . . .
H45 H 0.1363 0.7596 0.7929 0.036 Uiso 1 1 calc R . . . .
C46 C 0.2161(4) 0.66308(17) 0.78934(16) 0.0235(6) Uani 1 1 d . . . . .
C47 C 0.2665(4) 0.68605(16) 0.85763(16) 0.0237(6) Uani 1 1 d . . . . .
C48 C 0.3073(4) 0.7601(2) 0.95934(17) 0.0316(7) Uani 1 1 d . . . . .
C49 C 0.3143(4) 0.8254(2) 1.01174(19) 0.0407(9) Uani 1 1 d . . . . .
H49 H 0.2936 0.8696 1.0059 0.049 Uiso 1 1 calc R . . . .
C50 C 0.3527(5) 0.8223(2) 1.07239(19) 0.0446(10) Uani 1 1 d . . . . .
H50 H 0.3581 0.8651 1.1077 0.054 Uiso 1 1 calc R . . . .
C51 C 0.3834(4) 0.7567(3) 1.08182(19) 0.0451(10) Uani 1 1 d . . . . .
H51 H 0.4077 0.7563 1.1233 0.054 Uiso 1 1 calc R . . . .
C52 C 0.3785(4) 0.6918(2) 1.03074(18) 0.0396(9) Uani 1 1 d . . . . .
H52 H 0.3998 0.6479 1.0372 0.048 Uiso 1 1 calc R . . . .
C53 C 0.3404(4) 0.6941(2) 0.96904(16) 0.0300(7) Uani 1 1 d . . . . .
C54 C 0.1861(3) 0.50118(16) 0.63341(14) 0.0202(6) Uani 1 1 d . . . . .
H54 H 0.1450 0.4961 0.5923 0.024 Uiso 1 1 calc R . . . .
C55 C 0.2460(3) 0.38029(16) 0.58487(14) 0.0179(6) Uani 1 1 d . . . . .
C56 C 0.1284(3) 0.35785(16) 0.53633(14) 0.0193(6) Uani 1 1 d . . . . .
H56 H 0.0464 0.3852 0.5390 0.023 Uiso 1 1 calc R . . . .
C57 C 0.1326(3) 0.29492(16) 0.48384(14) 0.0193(6) Uani 1 1 d . . . . .
H57 H 0.0546 0.2812 0.4510 0.023 Uiso 1 1 calc R . . . .
C58 C 0.2529(3) 0.25181(15) 0.47975(14) 0.0174(5) Uani 1 1 d . . . . .
C59 C 0.3714(3) 0.27580(16) 0.52856(14) 0.0186(6) Uani 1 1 d . . . . .
H59 H 0.4537 0.2487 0.5259 0.022 Uiso 1 1 calc R . . . .
C60 C 0.3688(3) 0.33928(16) 0.58097(14) 0.0190(6) Uani 1 1 d . . . . .
H60 H 0.4484 0.3543 0.6132 0.023 Uiso 1 1 calc R . . . .
C61 C 0.2450(3) 0.18013(16) 0.42674(14) 0.0184(6) Uani 1 1 d . . . . .
C62 C 0.2296(3) 0.18428(16) 0.36044(14) 0.0194(6) Uani 1 1 d . . . . .
C63 C 0.3388(4) 0.22976(16) 0.34323(15) 0.0228(6) Uani 1 1 d . . . . .
H63 H 0.4156 0.2583 0.3736 0.027 Uiso 1 1 calc R . . . .
C64 C 0.3325(4) 0.23237(18) 0.28100(16) 0.0298(7) Uani 1 1 d . . . . .
H64 H 0.4067 0.2616 0.2695 0.036 Uiso 1 1 calc R . . . .
C65 C 0.2158(4) 0.19156(18) 0.23590(15) 0.0300(7) Uani 1 1 d . . . . .
H65 H 0.2115 0.1937 0.1943 0.036 Uiso 1 1 calc R . . . .
C66 C 0.1056(4) 0.14764(17) 0.25296(15) 0.0276(7) Uani 1 1 d . . . . .
H66 H 0.0269 0.1205 0.2229 0.033 Uiso 1 1 calc R . . . .
C67 C 0.1128(4) 0.14417(16) 0.31478(15) 0.0226(6) Uani 1 1 d . . . . .
H67 H 0.0385 0.1147 0.3259 0.027 Uiso 1 1 calc R . . . .
C68 C 0.2554(3) 0.11574(16) 0.43888(14) 0.0179(6) Uani 1 1 d . . . . .
C69 C 0.2847(3) 0.11502(15) 0.50589(14) 0.0168(5) Uani 1 1 d . . . . .
C70 C 0.1957(3) 0.14724(17) 0.55536(15) 0.0208(6) Uani 1 1 d . . . . .
H70 H 0.1043 0.1631 0.5458 0.025 Uiso 1 1 calc R . . . .
C71 C 0.2437(4) 0.15549(18) 0.61860(15) 0.0252(6) Uani 1 1 d . . . . .
H71 H 0.1850 0.1777 0.6513 0.030 Uiso 1 1 calc R . . . .
C72 C 0.3780(4) 0.13093(18) 0.63319(15) 0.0256(6) Uani 1 1 d . . . . .
H72 H 0.4109 0.1379 0.6757 0.031 Uiso 1 1 calc R . . . .
C73 C 0.4641(4) 0.09570(18) 0.58416(15) 0.0239(6) Uani 1 1 d . . . . .
H73 H 0.5529 0.0778 0.5937 0.029 Uiso 1 1 calc R . . . .
C74 C 0.4167(3) 0.08748(16) 0.52115(14) 0.0193(6) Uani 1 1 d . . . . .
H74 H 0.4736 0.0633 0.4885 0.023 Uiso 1 1 calc R . . . .
C75 C 0.2516(3) 0.04276(16) 0.38749(14) 0.0177(5) Uani 1 1 d . . . . .
C76 C 0.3432(4) 0.02972(17) 0.33686(15) 0.0228(6) Uani 1 1 d . . . . .
H76 H 0.4090 0.0683 0.3335 0.027 Uiso 1 1 calc R . . . .
C77 C 0.3376(4) -0.04002(18) 0.29137(15) 0.0260(7) Uani 1 1 d . . . . .
H77 H 0.3996 -0.0478 0.2580 0.031 Uiso 1 1 calc R . . . .
C78 C 0.2403(4) -0.09795(18) 0.29552(16) 0.0277(7) Uani 1 1 d . . . . .
H78 H 0.2359 -0.1445 0.2648 0.033 Uiso 1 1 calc R . . . .
C79 C 0.1494(4) -0.08636(18) 0.34574(16) 0.0259(6) Uani 1 1 d . . . . .
H79 H 0.0844 -0.1253 0.3489 0.031 Uiso 1 1 calc R . . . .
C80 C 0.1551(3) -0.01691(17) 0.39123(15) 0.0208(6) Uani 1 1 d . . . . .
H80 H 0.0938 -0.0098 0.4248 0.025 Uiso 1 1 calc R . . . .
C81 C 0.5812(4) 0.41513(18) 0.79295(15) 0.0255(6) Uani 1 1 d . . . . .
C82 C 0.4922(5) 0.4129(3) 0.8481(2) 0.0537(12) Uani 1 1 d . . . . .
H82A H 0.4414 0.4566 0.8620 0.080 Uiso 1 1 calc GR . . . .
H82B H 0.5594 0.4106 0.8829 0.080 Uiso 1 1 calc GR . . . .
H82C H 0.4191 0.3699 0.8345 0.080 Uiso 1 1 calc GR . . . .
C83 C 1.0773(4) 0.35456(17) 0.74177(14) 0.0221(6) Uani 1 1 d . . . . .
C84 C 0.9736(4) 0.28792(17) 0.73951(17) 0.0276(7) Uani 1 1 d . . . . .
H84A H 0.8997 0.3025 0.7696 0.041 Uiso 1 1 calc GR . . . .
H84B H 1.0311 0.2528 0.7504 0.041 Uiso 1 1 calc GR . . . .
H84C H 0.9236 0.2657 0.6970 0.041 Uiso 1 1 calc GR . . . .
O7 O 0.2824(4) 0.89157(15) 0.86942(17) 0.0570(9) Uani 1 1 d . . . . .
H7 H 0.2652 0.8541 0.8793 0.086 Uiso 1 1 calc GR . . . .
C85 C 0.4609(8) 0.9607(4) 0.8295(3) 0.087(2) Uani 1 1 d . . . . .
H85A H 0.5544 0.9594 0.8101 0.131 Uiso 1 1 calc GR . . . .
H85B H 0.4728 0.9986 0.8707 0.131 Uiso 1 1 calc GR . . . .
H85C H 0.3834 0.9710 0.8025 0.131 Uiso 1 1 calc GR . . . .
C86 C 0.4176(6) 0.8878(3) 0.8377(2) 0.0583(12) Uani 1 1 d . . . . .
H86A H 0.4012 0.8495 0.7960 0.070 Uiso 1 1 calc R . . . .
H86B H 0.4980 0.8758 0.8629 0.070 Uiso 1 1 calc R . . . .
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Zn Zn -1.5491 0.6778 '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'
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 130.09(10) . . ?
O1 Zn1 O5 103.58(9) . . ?
O1 Zn1 N1 97.95(9) . . ?
O2 Zn1 O5 102.15(9) . . ?
O2 Zn1 N1 110.56(10) . . ?
O5 Zn1 N1 112.33(10) . . ?
O3 Zn2 O4 104.80(9) . . ?
O3 Zn2 O6 132.15(9) . 1_455 ?
O3 Zn2 N3 96.76(10) . . ?
O4 Zn2 O6 97.42(9) . 1_455 ?
O4 Zn2 N3 116.49(9) . . ?
O6 Zn2 N3 110.38(10) 1_455 . ?
C13 S1 C7 88.87(15) . . ?
C53 S2 C47 89.46(17) . . ?
C1 O1 Zn1 124.48(19) . . ?
C81 O2 Zn1 109.57(19) . . ?
C41 O3 Zn2 125.3(2) . . ?
C81 O4 Zn2 128.6(2) . . ?
C83 O5 Zn1 128.9(2) . . ?
C83 O6 Zn2 106.89(18) . 1_655 ?
C14 N1 Zn1 120.4(2) . . ?
C14 N1 C15 118.8(2) . . ?
C15 N1 Zn1 120.36(18) . . ?
C7 N2 C8 110.7(3) . . ?
C54 N3 Zn2 119.7(2) . . ?
C54 N3 C55 118.8(3) . . ?
C55 N3 Zn2 120.89(18) . . ?
C47 N4 C48 111.5(3) . . ?
O1 C1 C2 124.7(3) . . ?
O1 C1 C6 118.0(3) . . ?
C6 C1 C2 117.3(3) . . ?
C1 C2 C14 125.1(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C14 114.9(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 120.9(3) . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C7 118.4(3) . . ?
N2 C7 S1 115.3(2) . . ?
N2 C7 C6 121.4(3) . . ?
C6 C7 S1 123.3(2) . . ?
N2 C8 C9 124.6(3) . . ?
N2 C8 C13 115.5(3) . . ?
C13 C8 C9 119.9(3) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(3) . . ?
C13 C12 H12 121.1 . . ?
C8 C13 S1 109.7(2) . . ?
C8 C13 C12 121.4(3) . . ?
C12 C13 S1 128.9(3) . . ?
N1 C14 C2 127.3(3) . . ?
N1 C14 H14 116.3 . . ?
C2 C14 H14 116.3 . . ?
C16 C15 N1 118.6(3) . . ?
C16 C15 C20 120.0(3) . . ?
C20 C15 N1 121.4(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C21 123.8(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C21 117.2(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C18 C21 C29 115.5(3) . . ?
C22 C21 C18 121.9(3) . . ?
C22 C21 C29 122.5(3) . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 C35 121.2(3) . . ?
C23 C22 C35 117.4(3) . . ?
C24 C23 C22 123.0(3) . . ?
C24 C23 C28 118.7(3) . . ?
C28 C23 C22 118.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(4) . . ?
C28 C27 H27 120.6 . . ?
C23 C28 C27 120.1(4) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C21 124.4(3) . . ?
C30 C29 C34 118.3(3) . . ?
C34 C29 C21 117.1(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C22 118.8(4) . . ?
C36 C35 C40 119.7(4) . . ?
C40 C35 C22 121.4(3) . . ?
C35 C36 H36 121.0 . . ?
C35 C36 C37 118.1(4) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.7(4) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 118.5 . . ?
C39 C38 C37 122.9(4) . . ?
C39 C38 H38 118.5 . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.5(4) . . ?
C40 C39 H39 120.7 . . ?
C35 C40 H40 119.1 . . ?
C39 C40 C35 121.9(4) . . ?
C39 C40 H40 119.1 . . ?
O3 C41 C42 123.5(3) . . ?
O3 C41 C46 118.7(3) . . ?
C46 C41 C42 117.8(3) . . ?
C41 C42 C54 125.5(3) . . ?
C43 C42 C41 119.2(3) . . ?
C43 C42 C54 115.2(3) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.9(3) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.1(3) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.5(3) . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C47 120.6(3) . . ?
C45 C46 C41 120.4(3) . . ?
C45 C46 C47 118.9(3) . . ?
N4 C47 S2 114.4(3) . . ?
N4 C47 C46 122.8(3) . . ?
C46 C47 S2 122.7(2) . . ?
N4 C48 C49 124.8(4) . . ?
N4 C48 C53 115.1(3) . . ?
C49 C48 C53 120.1(4) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 C48 118.3(4) . . ?
C50 C49 H49 120.9 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.5(4) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.3(4) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 121.1 . . ?
C51 C52 C53 117.9(4) . . ?
C53 C52 H52 121.1 . . ?
C48 C53 S2 109.5(3) . . ?
C52 C53 S2 129.4(3) . . ?
C52 C53 C48 121.1(3) . . ?
N3 C54 C42 127.7(3) . . ?
N3 C54 H54 116.1 . . ?
C42 C54 H54 116.1 . . ?
C56 C55 N3 122.2(3) . . ?
C56 C55 C60 119.9(3) . . ?
C60 C55 N3 117.9(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.3(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.7(3) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C61 119.2(3) . . ?
C59 C58 C57 118.1(3) . . ?
C59 C58 C61 122.5(3) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(3) . . ?
C60 C59 H59 119.3 . . ?
C55 C60 H60 120.3 . . ?
C59 C60 C55 119.4(3) . . ?
C59 C60 H60 120.3 . . ?
C58 C61 C62 115.9(2) . . ?
C68 C61 C58 121.3(3) . . ?
C68 C61 C62 122.7(3) . . ?
C63 C62 C61 118.5(3) . . ?
C67 C62 C61 122.7(3) . . ?
C67 C62 C63 118.8(3) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 119.9(3) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0(3) . . ?
C67 C66 H66 120.0 . . ?
C62 C67 H67 119.6 . . ?
C66 C67 C62 120.8(3) . . ?
C66 C67 H67 119.6 . . ?
C61 C68 C69 120.9(3) . . ?
C61 C68 C75 123.4(3) . . ?
C69 C68 C75 115.6(2) . . ?
C70 C69 C68 123.4(3) . . ?
C74 C69 C68 117.6(3) . . ?
C74 C69 C70 118.6(3) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.4(3) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0(3) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.7(3) . . ?
C74 C73 H73 120.1 . . ?
C69 C74 H74 119.5 . . ?
C73 C74 C69 121.0(3) . . ?
C73 C74 H74 119.5 . . ?
C76 C75 C68 123.6(3) . . ?
C76 C75 C80 117.8(3) . . ?
C80 C75 C68 118.5(3) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 121.0(3) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.2(3) . . ?
C78 C77 H77 119.9 . . ?
C77 C78 H78 120.2 . . ?
C77 C78 C79 119.7(3) . . ?
C79 C78 H78 120.2 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(3) . . ?
C80 C79 H79 119.9 . . ?
C75 C80 H80 119.5 . . ?
C79 C80 C75 121.1(3) . . ?
C79 C80 H80 119.5 . . ?
O2 C81 O4 120.7(3) . . ?
O2 C81 C82 118.8(3) . . ?
O4 C81 C82 120.4(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O5 C83 C84 120.6(3) . . ?
O6 C83 O5 120.1(3) . . ?
O6 C83 C84 119.3(3) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 O7 H7 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
O7 C86 C85 108.9(5) . . ?
O7 C86 H86A 109.9 . . ?
O7 C86 H86B 109.9 . . ?
C85 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
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 1.912(2) . ?
Zn1 O2 1.962(2) . ?
Zn1 O5 1.963(2) . ?
Zn1 N1 1.993(2) . ?
Zn2 O3 1.923(2) . ?
Zn2 O4 1.964(2) . ?
Zn2 O6 1.994(2) 1_455 ?
Zn2 N3 2.005(3) . ?
S1 C7 1.760(3) . ?
S1 C13 1.728(3) . ?
S2 C47 1.762(3) . ?
S2 C53 1.731(3) . ?
O1 C1 1.300(4) . ?
O2 C81 1.257(4) . ?
O3 C41 1.308(4) . ?
O4 C81 1.260(4) . ?
O5 C83 1.263(4) . ?
O6 Zn2 1.994(2) 1_655 ?
O6 C83 1.250(4) . ?
N1 C14 1.289(4) . ?
N1 C15 1.426(4) . ?
N2 C7 1.303(4) . ?
N2 C8 1.381(4) . ?
N3 C54 1.295(4) . ?
N3 C55 1.431(4) . ?
N4 C47 1.314(4) . ?
N4 C48 1.383(5) . ?
C1 C2 1.439(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.404(4) . ?
C2 C14 1.447(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(4) . ?
C6 C7 1.474(4) . ?
C8 C9 1.409(5) . ?
C8 C13 1.397(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(4) . ?
C15 C20 1.395(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(5) . ?
C18 C19 1.386(5) . ?
C18 C21 1.499(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.343(5) . ?
C21 C29 1.502(4) . ?
C22 C23 1.504(5) . ?
C22 C35 1.507(5) . ?
C23 C24 1.389(5) . ?
C23 C28 1.391(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.414(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(5) . ?
C29 C34 1.392(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(5) . ?
C35 C40 1.392(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.457(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.368(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.356(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.436(4) . ?
C41 C46 1.415(4) . ?
C42 C43 1.407(4) . ?
C42 C54 1.443(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.397(5) . ?
C46 C47 1.459(5) . ?
C48 C49 1.401(5) . ?
C48 C53 1.402(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.386(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.384(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.399(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.388(4) . ?
C55 C60 1.395(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.386(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.401(4) . ?
C58 C59 1.398(4) . ?
C58 C61 1.487(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.390(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.489(4) . ?
C61 C68 1.355(4) . ?
C62 C63 1.402(4) . ?
C62 C67 1.392(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.388(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.388(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.387(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.385(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.490(4) . ?
C68 C75 1.491(4) . ?
C69 C70 1.401(4) . ?
C69 C74 1.398(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.390(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.382(5) . ?
C72 H72 0.9300 . ?
C72 C73 1.393(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.384(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.395(4) . ?
C75 C80 1.400(4) . ?
C76 H76 0.9300 . ?
C76 C77 1.388(5) . ?
C77 H77 0.9300 . ?
C77 C78 1.381(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.385(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.384(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.502(5) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C84 1.498(4) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
O7 H7 0.8200 . ?
O7 C86 1.427(6) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C85 C86 1.487(7) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
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 C1 C2 -1.9(4) . . . . ?
Zn1 O1 C1 C6 178.9(2) . . . . ?
Zn1 O2 C81 O4 11.5(4) . . . . ?
Zn1 O2 C81 C82 -167.4(3) . . . . ?
Zn1 O5 C83 O6 165.3(2) . . . . ?
Zn1 O5 C83 C84 -12.3(4) . . . . ?
Zn1 N1 C14 C2 -2.8(4) . . . . ?
Zn1 N1 C15 C16 48.0(3) . . . . ?
Zn1 N1 C15 C20 -130.8(2) . . . . ?
Zn2 O3 C41 C42 -5.5(4) . . . . ?
Zn2 O3 C41 C46 174.2(2) . . . . ?
Zn2 O4 C81 O2 175.5(2) . . . . ?
Zn2 O4 C81 C82 -5.5(5) . . . . ?
Zn2 O6 C83 O5 -7.5(3) 1_655 . . . ?
Zn2 O6 C83 C84 170.2(2) 1_655 . . . ?
Zn2 N3 C54 C42 9.8(4) . . . . ?
Zn2 N3 C55 C56 136.2(2) . . . . ?
Zn2 N3 C55 C60 -43.3(3) . . . . ?
O1 C1 C2 C3 -178.6(3) . . . . ?
O1 C1 C2 C14 1.0(5) . . . . ?
O1 C1 C6 C5 177.6(3) . . . . ?
O1 C1 C6 C7 -2.5(4) . . . . ?
O3 C41 C42 C43 179.1(3) . . . . ?
O3 C41 C42 C54 -2.8(5) . . . . ?
O3 C41 C46 C45 -178.3(3) . . . . ?
O3 C41 C46 C47 -1.2(4) . . . . ?
N1 C15 C16 C17 178.1(3) . . . . ?
N1 C15 C20 C19 -177.6(3) . . . . ?
N2 C8 C9 C10 179.4(3) . . . . ?
N2 C8 C13 S1 0.0(3) . . . . ?
N2 C8 C13 C12 -179.2(3) . . . . ?
N3 C55 C56 C57 -179.6(3) . . . . ?
N3 C55 C60 C59 178.9(2) . . . . ?
N4 C48 C49 C50 178.0(3) . . . . ?
N4 C48 C53 S2 1.9(4) . . . . ?
N4 C48 C53 C52 -177.8(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C14 N1 1.7(5) . . . . ?
C1 C6 C7 S1 0.4(4) . . . . ?
C1 C6 C7 N2 -179.3(3) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
C2 C1 C6 C7 178.2(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C2 C14 N1 -178.6(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C5 C6 C7 S1 -179.7(2) . . . . ?
C5 C6 C7 N2 0.6(4) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C1 C2 C14 -179.8(3) . . . . ?
C7 S1 C13 C8 -0.3(2) . . . . ?
C7 S1 C13 C12 178.9(3) . . . . ?
C7 N2 C8 C9 -179.7(3) . . . . ?
C7 N2 C8 C13 0.4(4) . . . . ?
C8 N2 C7 S1 -0.7(3) . . . . ?
C8 N2 C7 C6 179.1(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C8 C13 S1 -179.9(3) . . . . ?
C9 C8 C13 C12 0.8(5) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 S1 -179.6(3) . . . . ?
C11 C12 C13 C8 -0.5(5) . . . . ?
C13 S1 C7 N2 0.6(2) . . . . ?
C13 S1 C7 C6 -179.1(3) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
C14 N1 C15 C16 -139.6(3) . . . . ?
C14 N1 C15 C20 41.6(4) . . . . ?
C14 C2 C3 C4 -178.8(3) . . . . ?
C15 N1 C14 C2 -175.2(3) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C15 C20 C19 3.7(4) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C16 C17 C18 C21 -174.2(3) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C17 C18 C21 C22 -52.1(5) . . . . ?
C17 C18 C21 C29 127.1(3) . . . . ?
C18 C19 C20 C15 -1.6(4) . . . . ?
C18 C21 C22 C23 -3.2(5) . . . . ?
C18 C21 C22 C35 175.8(3) . . . . ?
C18 C21 C29 C30 121.5(4) . . . . ?
C18 C21 C29 C34 -54.4(4) . . . . ?
C19 C18 C21 C22 131.9(4) . . . . ?
C19 C18 C21 C29 -48.9(4) . . . . ?
C20 C15 C16 C17 -3.1(4) . . . . ?
C21 C18 C19 C20 175.1(3) . . . . ?
C21 C22 C23 C24 -52.7(5) . . . . ?
C21 C22 C23 C28 129.3(4) . . . . ?
C21 C22 C35 C36 134.2(4) . . . . ?
C21 C22 C35 C40 -50.3(5) . . . . ?
C21 C29 C30 C31 -175.9(4) . . . . ?
C21 C29 C34 C33 176.7(3) . . . . ?
C22 C21 C29 C30 -59.3(5) . . . . ?
C22 C21 C29 C34 124.8(4) . . . . ?
C22 C23 C24 C25 179.7(3) . . . . ?
C22 C23 C28 C27 -179.8(3) . . . . ?
C22 C35 C36 C37 178.6(3) . . . . ?
C22 C35 C40 C39 -178.1(3) . . . . ?
C23 C22 C35 C36 -46.8(5) . . . . ?
C23 C22 C35 C40 128.8(4) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C24 C23 C28 C27 2.1(5) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C26 C27 C28 C23 -0.7(6) . . . . ?
C28 C23 C24 C25 -2.2(5) . . . . ?
C29 C21 C22 C23 177.6(3) . . . . ?
C29 C21 C22 C35 -3.4(5) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
C30 C29 C34 C33 0.6(5) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C32 C33 C34 C29 -0.8(5) . . . . ?
C34 C29 C30 C31 0.0(6) . . . . ?
C35 C22 C23 C24 128.3(4) . . . . ?
C35 C22 C23 C28 -49.7(4) . . . . ?
C35 C36 C37 C38 -0.4(6) . . . . ?
C36 C35 C40 C39 -2.6(6) . . . . ?
C36 C37 C38 C39 -2.8(6) . . . . ?
C37 C38 C39 C40 3.2(6) . . . . ?
C38 C39 C40 C35 -0.4(6) . . . . ?
C40 C35 C36 C37 2.9(6) . . . . ?
C41 C42 C43 C44 -0.7(5) . . . . ?
C41 C42 C54 N3 -0.1(5) . . . . ?
C41 C46 C47 S2 -8.7(4) . . . . ?
C41 C46 C47 N4 174.4(3) . . . . ?
C42 C41 C46 C45 1.3(4) . . . . ?
C42 C41 C46 C47 178.4(3) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C43 C42 C54 N3 178.0(3) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C41 -1.0(5) . . . . ?
C44 C45 C46 C47 -178.2(3) . . . . ?
C45 C46 C47 S2 168.4(2) . . . . ?
C45 C46 C47 N4 -8.4(5) . . . . ?
C46 C41 C42 C43 -0.5(4) . . . . ?
C46 C41 C42 C54 177.6(3) . . . . ?
C47 S2 C53 C48 -2.4(3) . . . . ?
C47 S2 C53 C52 177.2(3) . . . . ?
C47 N4 C48 C49 -178.6(3) . . . . ?
C47 N4 C48 C53 0.2(4) . . . . ?
C48 N4 C47 S2 -2.1(4) . . . . ?
C48 N4 C47 C46 175.0(3) . . . . ?
C48 C49 C50 C51 -0.2(6) . . . . ?
C49 C48 C53 S2 -179.3(3) . . . . ?
C49 C48 C53 C52 1.0(5) . . . . ?
C49 C50 C51 C52 0.8(6) . . . . ?
C50 C51 C52 C53 -0.5(6) . . . . ?
C51 C52 C53 S2 180.0(3) . . . . ?
C51 C52 C53 C48 -0.4(5) . . . . ?
C53 S2 C47 N4 2.7(3) . . . . ?
C53 S2 C47 C46 -174.4(3) . . . . ?
C53 C48 C49 C50 -0.7(5) . . . . ?
C54 N3 C55 C56 -34.5(4) . . . . ?
C54 N3 C55 C60 145.9(3) . . . . ?
C54 C42 C43 C44 -179.0(3) . . . . ?
C55 N3 C54 C42 -179.4(3) . . . . ?
C55 C56 C57 C58 1.9(4) . . . . ?
C56 C55 C60 C59 -0.6(4) . . . . ?
C56 C57 C58 C59 -2.8(4) . . . . ?
C56 C57 C58 C61 172.9(3) . . . . ?
C57 C58 C59 C60 2.0(4) . . . . ?
C57 C58 C61 C62 59.4(4) . . . . ?
C57 C58 C61 C68 -122.2(3) . . . . ?
C58 C59 C60 C55 -0.4(4) . . . . ?
C58 C61 C62 C63 56.4(4) . . . . ?
C58 C61 C62 C67 -124.5(3) . . . . ?
C58 C61 C68 C69 -3.8(4) . . . . ?
C58 C61 C68 C75 -178.6(3) . . . . ?
C59 C58 C61 C62 -125.1(3) . . . . ?
C59 C58 C61 C68 53.3(4) . . . . ?
C60 C55 C56 C57 -0.1(4) . . . . ?
C61 C58 C59 C60 -173.5(3) . . . . ?
C61 C62 C63 C64 176.9(3) . . . . ?
C61 C62 C67 C66 -177.7(3) . . . . ?
C61 C68 C69 C70 54.7(4) . . . . ?
C61 C68 C69 C74 -118.5(3) . . . . ?
C61 C68 C75 C76 51.0(4) . . . . ?
C61 C68 C75 C80 -131.5(3) . . . . ?
C62 C61 C68 C69 174.4(3) . . . . ?
C62 C61 C68 C75 -0.4(5) . . . . ?
C62 C63 C64 C65 1.8(5) . . . . ?
C63 C62 C67 C66 1.4(4) . . . . ?
C63 C64 C65 C66 -0.4(5) . . . . ?
C64 C65 C66 C67 -0.4(5) . . . . ?
C65 C66 C67 C62 -0.1(5) . . . . ?
C67 C62 C63 C64 -2.3(4) . . . . ?
C68 C61 C62 C63 -121.9(3) . . . . ?
C68 C61 C62 C67 57.2(4) . . . . ?
C68 C69 C70 C71 -169.2(3) . . . . ?
C68 C69 C74 C73 169.6(3) . . . . ?
C68 C75 C76 C77 178.2(3) . . . . ?
C68 C75 C80 C79 -178.5(3) . . . . ?
C69 C68 C75 C76 -124.0(3) . . . . ?
C69 C68 C75 C80 53.5(4) . . . . ?
C69 C70 C71 C72 -1.1(5) . . . . ?
C70 C69 C74 C73 -3.9(4) . . . . ?
C70 C71 C72 C73 -1.9(5) . . . . ?
C71 C72 C73 C74 2.0(5) . . . . ?
C72 C73 C74 C69 1.0(5) . . . . ?
C74 C69 C70 C71 3.9(4) . . . . ?
C75 C68 C69 C70 -130.2(3) . . . . ?
C75 C68 C69 C74 56.6(4) . . . . ?
C75 C76 C77 C78 0.1(5) . . . . ?
C76 C75 C80 C79 -0.8(4) . . . . ?
C76 C77 C78 C79 -0.7(5) . . . . ?
C77 C78 C79 C80 0.5(5) . . . . ?
C78 C79 C80 C75 0.2(5) . . . . ?
C80 C75 C76 C77 0.6(4) . . . . ?
