#------------------------------------------------------------------------------
#$Date: 2021-08-26 11:32:21 +0300 (Thu, 26 Aug 2021) $
#$Revision: 268248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564420.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_1564420
loop_
_publ_author_name
'Song, Kun'
'Liu, Ning'
_publ_section_title
;
 A Zn(II)-based coordination polymer: Fluorescence sensing property and
 treatment effect on Osteosarcoma by inducing autophagic programed cancer
 cell death
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119784
_journal_paper_doi               10.1016/j.ica.2020.119784
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C36 H35 N O7 S3 Zn'
_chemical_formula_sum            'C36 H35 N O7 S3 Zn'
_chemical_formula_weight         755.20
_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   mixed
_cell_angle_alpha                99.031(3)
_cell_angle_beta                 97.542(2)
_cell_angle_gamma                103.387(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5369(13)
_cell_length_b                   10.6632(9)
_cell_length_c                   17.2574(12)
_cell_measurement_reflns_used    4794
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      66.9602
_cell_measurement_theta_min      4.1236
_cell_volume                     1834.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      152.99
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   39.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00    7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   -9.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -67.00  -20.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -63.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega -100.00  -61.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000 -146.0000 -122.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega   -4.00   95.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0974  -99.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  7 omega   27.00   61.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0974   77.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00  114.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0974   57.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
  9 omega   80.00  106.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0974   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   68.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947 -111.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   86.00  177.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947   25.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 12 omega   41.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -25.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega   45.00   75.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -25.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 14 omega   56.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -37.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega  125.00  173.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  111.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 16 omega  150.00  176.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  111.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   59.00  133.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -63.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
 18 omega   82.00  115.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947 -111.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 19 omega   48.00   74.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -50.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  124.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  146.0000  122.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0771745000
_diffrn_orient_matrix_UB_12      -0.0056755000
_diffrn_orient_matrix_UB_13      0.0525321000
_diffrn_orient_matrix_UB_21      0.0095605000
_diffrn_orient_matrix_UB_22      0.0467047000
_diffrn_orient_matrix_UB_23      0.0137659000
_diffrn_orient_matrix_UB_31      0.0012711000
_diffrn_orient_matrix_UB_32      -0.0032570000
_diffrn_orient_matrix_UB_33      0.1038113000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.811
_diffrn_reflns_theta_min         2.427
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0543
_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)+(0.0722P)²+2.8362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5249
_reflns_number_total             6924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           4
_cod_database_code               1564420
_chemical_oxdiff_formula         'C H N O Zn'
_chemical_oxdiff_usercomment     WX20131018-1258
_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   0.917
_shelx_estimated_absorpt_t_min   0.886
_reflns_odcompleteness_completeness 95.19
_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, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 O5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C20(H20), C21(H21), C23(H23), C24(H24),
 C28(H28), C29(H29), C31(H31), C32(H32), C34(H34)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
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 0.95617(4) 0.60241(4) -0.47843(2) 0.02731(15) Uani 1 1 d . . . . .
S1 S 0.93538(14) 0.32069(11) -0.04344(6) 0.0490(3) Uani 1 1 d . . . . .
S2 S 1.24394(10) 0.07309(10) 0.24680(7) 0.0389(3) Uani 1 1 d . . . . .
S3 S 0.65525(15) -0.19595(14) 0.11941(9) 0.0651(4) Uani 1 1 d . . . . .
O1 O 0.9457(3) 0.5433(3) -0.37890(15) 0.0353(6) Uani 1 1 d . . . . .
O2 O 1.0257(3) 0.3720(2) -0.41424(14) 0.0293(6) Uani 1 1 d . . . . .
O3 O 1.7815(2) 0.4823(3) 0.47882(15) 0.0313(6) Uani 1 1 d . . . . .
O4 O 1.8597(3) 0.3119(3) 0.43703(16) 0.0348(6) Uani 1 1 d . . . . .
O5 O 0.3630(4) -0.4437(4) 0.4001(2) 0.0671(11) Uani 1 1 d . . . . .
H5 H 0.324385 -0.450500 0.437454 0.081 Uiso 1 1 d R . . . .
O6 O 0.2893(4) -0.2667(4) 0.4020(2) 0.0644(10) Uani 1 1 d . . . . .
O7 O 0.8926(3) 0.7778(3) -0.45187(16) 0.0333(6) Uani 1 1 d . . . . .
C1 C 0.9819(4) 0.4437(4) -0.3662(2) 0.0298(8) Uani 1 1 d . . . . .
C2 C 0.9729(4) 0.4093(4) -0.2874(2) 0.0302(8) Uani 1 1 d . . . . .
C3 C 1.0070(4) 0.3005(4) -0.2675(2) 0.0322(9) Uani 1 1 d . . . . .
H3 H 1.038270 0.245633 -0.305334 0.039 Uiso 1 1 calc R . . . .
C4 C 0.9967(4) 0.2693(4) -0.1942(2) 0.0345(9) Uani 1 1 d . . . . .
H4 H 1.021052 0.193546 -0.181537 0.041 Uiso 1 1 calc R . . . .
C5 C 0.9515(4) 0.3473(4) -0.1390(2) 0.0370(10) Uani 1 1 d . . . . .
C6 C 0.9186(6) 0.4568(4) -0.1581(3) 0.0520(13) Uani 1 1 d . . . . .
H6 H 0.887810 0.511927 -0.120182 0.062 Uiso 1 1 calc R . . . .
C7 C 0.9297(5) 0.4876(4) -0.2313(3) 0.0499(12) Uani 1 1 d . . . . .
H7 H 0.907246 0.564464 -0.243420 0.060 Uiso 1 1 calc R . . . .
C8 C 0.9584(4) 0.1595(4) -0.0430(2) 0.0351(9) Uani 1 1 d . . . . .
H8A H 0.891286 0.093551 -0.084126 0.042 Uiso 1 1 calc R . . . .
H8B H 1.047660 0.156000 -0.053764 0.042 Uiso 1 1 calc R . . . .
C9 C 0.9431(4) 0.1332(4) 0.0388(2) 0.0295(8) Uani 1 1 d . . . . .
C10 C 1.0515(4) 0.1699(4) 0.0989(2) 0.0309(8) Uani 1 1 d . . . . .
C11 C 1.0380(4) 0.1463(4) 0.1747(2) 0.0285(8) Uani 1 1 d . . . . .
C12 C 0.9170(4) 0.0795(4) 0.1886(2) 0.0291(8) Uani 1 1 d . . . . .
C13 C 0.8081(4) 0.0457(4) 0.1280(2) 0.0312(8) Uani 1 1 d . . . . .
C14 C 0.8200(4) 0.0747(4) 0.0533(2) 0.0320(9) Uani 1 1 d . . . . .
C15 C 1.1838(4) 0.2370(5) 0.0834(3) 0.0455(11) Uani 1 1 d . . . . .
H15A H 1.197547 0.194438 0.031734 0.068 Uiso 1 1 calc GR . . . .
H15B H 1.253123 0.231073 0.125504 0.068 Uiso 1 1 calc GR . . . .
H15C H 1.187860 0.329620 0.082940 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.9054(5) 0.0450(5) 0.2690(2) 0.0439(11) Uani 1 1 d . . . . .
H16A H 0.881852 0.115757 0.303001 0.066 Uiso 1 1 calc GR . . . .
H16B H 0.990250 0.033787 0.293639 0.066 Uiso 1 1 calc GR . . . .
H16C H 0.836421 -0.037028 0.262836 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.6993(4) 0.0464(5) -0.0100(3) 0.0460(11) Uani 1 1 d . . . . .
H17A H 0.646576 0.108653 0.003526 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.645930 -0.043432 -0.013495 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.726619 0.055377 -0.061439 0.069 Uiso 1 1 calc GR . . . .
C18 C 1.1517(4) 0.1949(4) 0.2420(2) 0.0359(9) Uani 1 1 d . . . . .
H18A H 1.118820 0.213329 0.292676 0.043 Uiso 1 1 calc R . . . .
H18B H 1.210014 0.277560 0.234313 0.043 Uiso 1 1 calc R . . . .
C19 C 1.3924(4) 0.1628(4) 0.3074(2) 0.0340(9) Uani 1 1 d . . . . .
C20 C 1.4117(4) 0.2843(4) 0.3534(3) 0.0416(10) Uani 1 1 d . . . . .
H20 H 1.340069 0.324329 0.354113 0.050 Uiso 1 1 calc R . . . .
C21 C 1.5314(4) 0.3486(4) 0.3979(2) 0.0393(10) Uani 1 1 d . . . . .
H21 H 1.541992 0.432686 0.429836 0.047 Uiso 1 1 calc R . . . .
C22 C 1.6370(4) 0.2952(4) 0.3980(2) 0.0310(8) Uani 1 1 d . . . . .
C23 C 1.6162(4) 0.1696(5) 0.3540(3) 0.0494(12) Uani 1 1 d . . . . .
H23 H 1.687002 0.128243 0.354807 0.059 Uiso 1 1 calc R . . . .
C24 C 1.4957(5) 0.1051(5) 0.3098(3) 0.0537(13) Uani 1 1 d . . . . .
H24 H 1.482935 0.018872 0.280146 0.064 Uiso 1 1 calc R . . . .
C25 C 1.7690(4) 0.3674(4) 0.4416(2) 0.0310(9) Uani 1 1 d . . . . .
C26 C 0.6758(4) -0.0203(4) 0.1442(3) 0.0415(10) Uani 1 1 d . . . . .
H26A H 0.604939 0.004921 0.111394 0.050 Uiso 1 1 calc R . . . .
H26B H 0.670791 0.006377 0.201037 0.050 Uiso 1 1 calc R . . . .
C27 C 0.5578(6) -0.2490(5) 0.1885(3) 0.0603(14) Uani 1 1 d . . . . .
C28 C 0.5986(7) -0.3253(7) 0.2389(4) 0.084(2) Uani 1 1 d . . . . .
H28 H 0.676983 -0.353383 0.234142 0.101 Uiso 1 1 calc R . . . .
C29 C 0.5263(6) -0.3608(6) 0.2957(4) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.552227 -0.417750 0.328219 0.097 Uiso 1 1 calc R . . . .
C30 C 0.4186(5) -0.3162(5) 0.3065(3) 0.0527(12) Uani 1 1 d . . . . .
C31 C 0.3774(5) -0.2430(5) 0.2556(3) 0.0609(14) Uani 1 1 d . . . . .
H31 H 0.300941 -0.212289 0.261948 0.073 Uiso 1 1 calc R . . . .
C32 C 0.4441(6) -0.2126(6) 0.1952(3) 0.0642(15) Uani 1 1 d . . . . .
H32 H 0.410632 -0.166090 0.158002 0.077 Uiso 1 1 calc R . . . .
C33 C 0.3517(5) -0.3384(5) 0.3738(3) 0.0510(12) Uani 1 1 d . . . . .
C34 C 0.7946(5) 0.7962(4) -0.4836(3) 0.0523(12) Uani 1 1 d . . . . .
H34 H 0.727746 0.720883 -0.511782 0.063 Uiso 1 1 calc R . . . .
C35 C 0.6354(7) 0.9209(8) -0.5106(6) 0.120(3) Uani 1 1 d . . . . .
H35A H 0.629321 0.942310 -0.563865 0.180 Uiso 1 1 calc GR . . . .
H35B H 0.615736 0.990395 -0.473419 0.180 Uiso 1 1 calc GR . . . .
H35C H 0.571447 0.837080 -0.512321 0.180 Uiso 1 1 calc GR . . . .
C36 C 0.8605(6) 1.0294(5) -0.4454(3) 0.0615(14) Uani 1 1 d . . . . .
H36A H 0.942961 1.011576 -0.422211 0.092 Uiso 1 1 calc GR . . . .
H36B H 0.823215 1.073363 -0.403080 0.092 Uiso 1 1 calc GR . . . .
H36C H 0.878888 1.086266 -0.484192 0.092 Uiso 1 1 calc GR . . . .
N1 N 0.7691(4) 0.9101(4) -0.4838(3) 0.0571(11) 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
O1 Zn1 Zn1 85.76(8) . 2_764
O1 Zn1 O2 168.38(11) . 2_764
O1 Zn1 O3 88.19(12) . 1_454
O1 Zn1 O4 87.82(12) . 2_865
O1 Zn1 O7 99.36(10) . .
O2 Zn1 Zn1 82.75(8) 2_764 2_764
O2 Zn1 O3 88.95(11) 2_764 1_454
O2 Zn1 O7 92.18(10) 2_764 .
O3 Zn1 Zn1 84.39(8) 1_454 2_764
O3 Zn1 O7 97.55(11) 1_454 .
O4 Zn1 Zn1 84.23(8) 2_865 2_764
O4 Zn1 O2 92.74(11) 2_865 2_764
O4 Zn1 O3 168.19(11) 2_865 1_454
O4 Zn1 O7 94.06(11) 2_865 .
O7 Zn1 Zn1 174.55(8) . 2_764
C5 S1 C8 104.89(18) . .
C19 S2 C18 102.37(19) . .
C27 S3 C26 100.7(2) . .
C1 O1 Zn1 121.5(2) . .
C1 O2 Zn1 124.4(2) . 2_764
C25 O3 Zn1 121.4(2) . 1_656
C25 O4 Zn1 123.8(3) . 2_865
C33 O5 H5 109.7 . .
C34 O7 Zn1 125.2(3) . .
O1 C1 C2 117.0(3) . .
O2 C1 O1 125.6(3) . .
O2 C1 C2 117.5(3) . .
C3 C2 C1 122.0(3) . .
C7 C2 C1 119.9(3) . .
C7 C2 C3 118.1(4) . .
C2 C3 H3 119.4 . .
C4 C3 C2 121.2(4) . .
C4 C3 H3 119.4 . .
C3 C4 H4 119.9 . .
C3 C4 C5 120.1(4) . .
C5 C4 H4 119.9 . .
C4 C5 S1 125.0(3) . .
C6 C5 S1 116.0(3) . .
C6 C5 C4 119.0(4) . .
C5 C6 H6 119.7 . .
C7 C6 C5 120.6(4) . .
C7 C6 H6 119.7 . .
C2 C7 H7 119.5 . .
C6 C7 C2 121.0(4) . .
C6 C7 H7 119.5 . .
S1 C8 H8A 110.5 . .
S1 C8 H8B 110.5 . .
H8A C8 H8B 108.7 . .
C9 C8 S1 106.0(3) . .
C9 C8 H8A 110.5 . .
C9 C8 H8B 110.5 . .
C10 C9 C8 119.9(4) . .
C10 C9 C14 120.4(3) . .
C14 C9 C8 119.7(3) . .
C9 C10 C11 120.2(4) . .
C9 C10 C15 120.2(4) . .
C11 C10 C15 119.6(4) . .
C10 C11 C18 120.9(4) . .
C12 C11 C10 119.9(3) . .
C12 C11 C18 119.2(3) . .
C11 C12 C13 119.1(3) . .
C11 C12 C16 119.7(4) . .
C13 C12 C16 121.2(4) . .
C12 C13 C14 121.0(4) . .
C12 C13 C26 119.2(3) . .
C14 C13 C26 119.8(4) . .
C9 C14 C13 119.2(4) . .
C9 C14 C17 120.5(3) . .
C13 C14 C17 120.3(4) . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
S2 C18 H18A 109.7 . .
S2 C18 H18B 109.7 . .
C11 C18 S2 109.7(3) . .
C11 C18 H18A 109.7 . .
C11 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
C20 C19 S2 124.7(3) . .
C20 C19 C24 118.4(4) . .
C24 C19 S2 116.9(3) . .
C19 C20 H20 119.5 . .
C21 C20 C19 121.0(4) . .
C21 C20 H20 119.5 . .
C20 C21 H21 119.3 . .
C20 C21 C22 121.4(4) . .
C22 C21 H21 119.3 . .
C21 C22 C23 117.7(4) . .
C21 C22 C25 121.9(4) . .
C23 C22 C25 120.4(4) . .
C22 C23 H23 119.7 . .
C24 C23 C22 120.6(4) . .
C24 C23 H23 119.7 . .
C19 C24 H24 119.6 . .
C23 C24 C19 120.8(4) . .
C23 C24 H24 119.6 . .
O3 C25 C22 117.1(3) . .
O4 C25 O3 125.5(4) . .
O4 C25 C22 117.4(3) . .
S3 C26 H26A 110.1 . .
S3 C26 H26B 110.1 . .
C13 C26 S3 107.8(3) . .
C13 C26 H26A 110.1 . .
C13 C26 H26B 110.1 . .
H26A C26 H26B 108.5 . .
C28 C27 S3 119.9(4) . .
C32 C27 S3 121.0(4) . .
C32 C27 C28 119.1(5) . .
C27 C28 H28 120.1 . .
C29 C28 C27 119.9(6) . .
C29 C28 H28 120.1 . .
C28 C29 H29 119.4 . .
C30 C29 C28 121.2(6) . .
C30 C29 H29 119.4 . .
C29 C30 C31 118.5(5) . .
C29 C30 C33 121.5(5) . .
C31 C30 C33 119.9(5) . .
C30 C31 H31 119.4 . .
C30 C31 C32 121.2(5) . .
C32 C31 H31 119.4 . .
C27 C32 C31 119.8(6) . .
C27 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
O5 C33 C30 114.3(4) . .
O6 C33 O5 122.6(5) . .
O6 C33 C30 123.1(5) . .
O7 C34 H34 116.9 . .
O7 C34 N1 126.1(5) . .
N1 C34 H34 116.9 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N1 C35 H35A 109.5 . .
N1 C35 H35B 109.5 . .
N1 C35 H35C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N1 C36 H36A 109.5 . .
N1 C36 H36B 109.5 . .
N1 C36 H36C 109.5 . .
C34 N1 C35 121.5(5) . .
C34 N1 C36 122.6(4) . .
C36 N1 C35 114.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn1 2.6042(8) 2_764
Zn1 O1 1.928(3) .
Zn1 O2 1.941(2) 2_764
Zn1 O3 1.957(3) 1_454
Zn1 O4 1.928(3) 2_865
Zn1 O7 2.133(3) .
S1 C5 1.739(4) .
S1 C8 1.792(4) .
S2 C18 1.798(4) .
S2 C19 1.738(4) .
S3 C26 1.809(5) .
S3 C27 1.750(5) .
O1 C1 1.249(4) .
O2 C1 1.245(4) .
O3 C25 1.259(5) .
O4 C25 1.240(5) .
O5 H5 0.8099 .
O5 C33 1.300(6) .
O6 C33 1.206(5) .
O7 C34 1.176(5) .
C1 C2 1.473(5) .
C2 C3 1.371(5) .
C2 C7 1.370(6) .
C3 H3 0.9500 .
C3 C4 1.369(5) .
C4 H4 0.9500 .
C4 C5 1.372(5) .
C5 C6 1.368(6) .
C6 H6 0.9500 .
C6 C7 1.367(6) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.503(5) .
C9 C10 1.374(5) .
C9 C14 1.376(5) .
C10 C11 1.390(5) .
C10 C15 1.491(5) .
C11 C12 1.380(5) .
C11 C18 1.487(5) .
C12 C13 1.385(5) .
C12 C16 1.503(5) .
C13 C14 1.386(5) .
C13 C26 1.492(5) .
C14 C17 1.503(6) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.364(6) .
C19 C24 1.368(6) .
C20 H20 0.9500 .
C20 C21 1.353(6) .
C21 H21 0.9500 .
C21 C22 1.362(6) .
C22 C23 1.385(6) .
C22 C25 1.463(5) .
C23 H23 0.9500 .
C23 C24 1.359(6) .
C24 H24 0.9500 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.374(8) .
C27 C32 1.355(7) .
C28 H28 0.9500 .
C28 C29 1.365(7) .
C29 H29 0.9500 .
C29 C30 1.352(7) .
C30 C31 1.357(7) .
C30 C33 1.458(7) .
C31 H31 0.9500 .
C31 C32 1.371(7) .
C32 H32 0.9500 .
C34 H34 0.9500 .
C34 N1 1.304(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35 N1 1.460(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36 N1 1.409(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 279 82 ' '
