#------------------------------------------------------------------------------
#$Date: 2021-11-05 02:06:12 +0200 (Fri, 05 Nov 2021) $
#$Revision: 270317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708724.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_7708724
loop_
_publ_author_name
'Półrolniczak, Aleksandra'
'Sobczak, Szymon'
'Nikolayenko, Varvara'
'Barbour, Len'
'Katrusiak, Andrzej'
_publ_section_title
;
 Solvent-controlled elongation and mechanochemical strain in a
 metal-organic framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01937F
_journal_year                    2021
_chemical_formula_moiety         'C39 H24 F6 N2 O4 S2 Zn'
_chemical_formula_sum            'C39 H24 F6 N2 O4 S2 Zn'
_chemical_formula_weight         828.09
_chemical_name_common            DMOF
_chemical_name_systematic
1,2-bis(2-ethyl-5-phenyl-3-thienyl)perfluorocyclopentene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-30 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.890(3)
_cell_length_b                   25.19(2)
_cell_length_c                   28.95(3)
_cell_measurement_reflns_used    580
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9360
_cell_measurement_theta_min      3.8350
_cell_volume                     5025(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (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)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.284
_diffrn_measured_fraction_theta_max 0.274
_diffrn_measurement_details
;
Data were collected at room temperature and pressure of 0.50(2) GPa
 (500000 kPa).
 Pressure was determined by monitoring the shift of the ruby R1-fluorescence line.

List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -35.00  19.75   0.75   35.00   0.00 -30.00   0.00    --    73
  2  φ    140.00 200.00   0.75   35.00   0.00 -30.00   0.00    --    80
  3  φ    160.00 217.00   0.75   35.00   0.00  30.00   0.00    --    76
  4  φ    -20.00  34.75   0.75   35.00   0.00  30.00   0.00    --    73
  5  ω    -24.00  24.00   0.75   35.00    --   30.00  39.46 -12.90   64
  6  ω    -24.00  24.00   0.75   35.00    --   30.00  39.46 167.10   64
  7  ω    -50.00  10.00   0.75   35.00    --  -30.00  39.46 167.10   80
  8  ω    -50.00  10.00   0.75   35.00    --  -30.00  39.46 -12.90   80
  9  ω    -64.00  -8.50   0.75   35.00    --  -30.00  81.40 -28.90   74
 10  ω    -64.00  -8.50   0.75   35.00    --  -30.00  81.40 151.10   74
 11  ω    -19.00   8.00   0.75   35.00    --   30.00  81.40 151.10   36
 12  ω    -19.00   8.00   0.75   35.00    --   30.00  81.40 -28.90   36
 13  ω    -43.00 -21.25   0.75   35.00    --   30.00 134.60 -56.90   29
 14  ω    -43.00 -21.25   0.75   35.00    --   30.00 134.60 123.10   29
 15  ω    -90.00 -36.00   0.75   35.00    --  -30.00 134.60 123.10   72
 16  ω    -90.00 -36.00   0.75   35.00    --  -30.00 134.60 -56.90   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0114613000
_diffrn_orient_matrix_UB_12      0.0189534000
_diffrn_orient_matrix_UB_13      0.0179129000
_diffrn_orient_matrix_UB_21      -0.0602205000
_diffrn_orient_matrix_UB_22      0.0153939000
_diffrn_orient_matrix_UB_23      -0.0145921000
_diffrn_orient_matrix_UB_31      -0.0825871000
_diffrn_orient_matrix_UB_32      -0.0138226000
_diffrn_orient_matrix_UB_33      0.0082092000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2156
_diffrn_reflns_av_unetI/netI     0.5277
_diffrn_reflns_Laue_measured_fraction_full 0.284
_diffrn_reflns_Laue_measured_fraction_max 0.274
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4301
_diffrn_reflns_point_group_measured_fraction_full 0.233
_diffrn_reflns_point_group_measured_fraction_max 0.225
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.597
_diffrn_reflns_theta_min         3.978
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 117 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.19(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         2130
_refine_ls_number_restraints     745
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.2676
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2827
_reflns_Friedel_coverage         0.450
_reflns_Friedel_fraction_full    0.168
_reflns_Friedel_fraction_max     0.161
_reflns_number_gt                582
_reflns_number_total             2130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01937f2.cif
_cod_data_source_block           DMOF_0_50_GPa_Gly
_cod_original_cell_volume        5026(7)
_cod_database_code               7708724
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.4178(11) 0.4527(4) 0.2590(4) 0.165(4) Uani 1 1 d D U . . .
S2 S -0.045(2) 0.4916(7) 0.6240(5) 0.124(6) Uani 1 1 d . U . . .
C18 C -0.202(3) 0.4640(10) 0.6444(11) 0.137(13) Uani 1 1 d DG U . . .
C17 C -0.164(5) 0.4087(9) 0.6410(14) 0.119(13) Uani 1 1 d G U . . .
H17 H -0.2434 0.3816 0.6517 0.143 Uiso 1 1 calc R . . . .
C16 C 0.018(5) 0.4023(8) 0.6186(13) 0.131(12) Uani 1 1 d DG U . . .
C19 C 0.092(3) 0.4535(10) 0.6081(11) 0.120(13) Uani 1 1 d DG U . . .
S1 S -0.1631(18) 0.3808(7) 0.4608(6) 0.140(7) Uani 1 1 d . U . . .
C9 C -0.170(4) 0.3622(15) 0.5070(7) 0.127(14) Uani 1 1 d DG U . . .
C8 C 0.019(5) 0.3440(17) 0.5191(10) 0.134(13) Uani 1 1 d DG U . . .
C7 C 0.142(3) 0.3514(15) 0.4803(15) 0.109(13) Uani 1 1 d G U . . .
H7 H 0.2728 0.3428 0.4787 0.131 Uiso 1 1 calc R . . . .
C6 C 0.029(3) 0.3742(14) 0.4442(9) 0.124(13) Uani 1 1 d DG U . . .
O1 O 0.532(5) 0.526(2) 0.2630(18) 0.198(14) Uani 1 1 d D U . . .
N2 N -0.693(3) 0.5144(17) 0.7235(11) 0.119(13) Uani 1 1 d . U . . .
C23 C -0.662(3) 0.4606(16) 0.7157(12) 0.141(15) Uani 1 1 d G U . . .
H23 H -0.7525 0.4358 0.7258 0.170 Uiso 1 1 calc R . . . .
C22 C -0.495(4) 0.4440(11) 0.6928(12) 0.141(15) Uani 1 1 d DG U . . .
H22 H -0.4744 0.4080 0.6876 0.169 Uiso 1 1 calc R . . . .
C21 C -0.360(4) 0.4811(11) 0.6778(12) 0.134(14) Uani 1 1 d DG U . . .
C25 C -0.392(4) 0.5349(11) 0.6856(11) 0.134(15) Uani 1 1 d DG U . . .
H25 H -0.3010 0.5597 0.6755 0.161 Uiso 1 1 calc R . . . .
C24 C -0.558(4) 0.5515(13) 0.7085(10) 0.108(14) Uani 1 1 d G U . . .
H24 H -0.5791 0.5875 0.7137 0.130 Uiso 1 1 calc R . . . .
C26 C 0.678(8) 0.5267(19) 0.294(2) 0.187(16) Uani 1 1 d D U . . .
C32 C 0.949(5) 0.5848(16) 0.3199(14) 0.177(17) Uani 1 1 d D U . . .
H32 H 0.9854 0.5581 0.3404 0.213 Uiso 1 1 calc R . . . .
C31 C 1.062(4) 0.6301(15) 0.3154(11) 0.161(16) Uani 1 1 d G U . . .
H31 H 1.1748 0.6338 0.3329 0.193 Uiso 1 1 calc DR . . . .
C30 C 1.008(5) 0.6699(12) 0.2848(13) 0.141(15) Uani 1 1 d DG U . . .
C29 C 0.840(5) 0.6644(13) 0.2587(15) 0.177(16) Uani 1 1 d G U . . .
H29 H 0.8032 0.6910 0.2382 0.212 Uiso 1 1 calc R . . . .
C28 C 0.726(4) 0.6190(13) 0.2632(12) 0.174(16) Uani 1 1 d DG U . . .
H28 H 0.6138 0.6154 0.2457 0.208 Uiso 1 1 calc R . . . .
C27 C 0.781(4) 0.5792(13) 0.2938(13) 0.187(15) Uani 1 1 d DG U . . .
C1 C 0.417(3) 0.3970(15) 0.3551(14) 0.148(16) Uani 1 1 d . U . . .
H1 H 0.5474 0.3893 0.3505 0.177 Uiso 1 1 calc R . . . .
N1 N 0.311(5) 0.4221(14) 0.3205(9) 0.143(13) Uani 1 1 d G U . . .
C5 C 0.116(5) 0.4336(13) 0.3273(11) 0.110(13) Uani 1 1 d G U . . .
H5 H 0.0451 0.4504 0.3042 0.131 Uiso 1 1 calc R . . . .
C4 C 0.026(3) 0.4200(14) 0.3687(14) 0.124(14) Uani 1 1 d G U . . .
H4 H -0.1042 0.4277 0.3733 0.148 Uiso 1 1 calc R . . . .
C3 C 0.132(5) 0.3949(15) 0.4033(9) 0.108(13) Uani 1 1 d DG U . . .
C2 C 0.327(5) 0.3834(14) 0.3965(11) 0.129(14) Uani 1 1 d G U . . .
H2 H 0.3981 0.3666 0.4196 0.154 Uiso 1 1 calc R . . . .
C39 C 1.313(6) 0.7145(14) 0.2923(14) 0.151(16) Uani 1 1 d . U . . .
H39 H 1.3598 0.6814 0.3014 0.181 Uiso 1 1 calc DR . . . .
C38 C 1.441(4) 0.757(2) 0.2873(13) 0.171(17) Uani 1 1 d G U . . .
H38 H 1.5723 0.7522 0.2931 0.206 Uiso 1 1 calc R . . . .
C36 C 1.371(6) 0.8063(15) 0.2738(11) 0.173(17) Uani 1 1 d DG U . . .
C35 C 1.174(7) 0.8133(14) 0.2652(14) 0.174(17) Uani 1 1 d G U . . .
H35 H 1.1278 0.8463 0.2561 0.209 Uiso 1 1 calc R . . . .
C34 C 1.047(4) 0.7708(19) 0.2701(15) 0.152(16) Uani 1 1 d G U . . .
H34 H 0.9153 0.7755 0.2644 0.182 Uiso 1 1 calc R . . . .
C33 C 1.116(5) 0.7215(15) 0.2837(14) 0.147(15) Uani 1 1 d DG U . . .
O2 O 0.720(4) 0.4903(19) 0.3274(14) 0.168(15) Uani 1 1 d D U . . .
F2 F 0.055(4) 0.2335(15) 0.5538(12) 0.163(11) Uani 1 1 d . U . . .
F1 F 0.348(4) 0.2603(13) 0.5358(11) 0.152(11) Uani 1 1 d . U . . .
F3 F 0.428(5) 0.2671(16) 0.6271(12) 0.173(11) Uani 1 1 d . U . . .
C13 C 0.218(7) 0.2630(16) 0.615(3) 0.164(9) Uani 1 1 d . U . . .
C12 C 0.183(8) 0.275(3) 0.568(2) 0.157(10) Uani 1 1 d G U . . .
C11 C 0.087(7) 0.325(3) 0.5659(14) 0.135(11) Uani 1 1 d DG U . . .
C15 C 0.061(5) 0.3435(12) 0.612(2) 0.137(11) Uani 1 1 d DG U . . .
C14 C 0.142(8) 0.305(3) 0.6422(10) 0.171(10) Uani 1 1 d G U . . .
F6 F 0.010(5) 0.2797(16) 0.6652(14) 0.194(12) Uani 1 1 d . U . . .
C20 C 0.272(5) 0.450(2) 0.5801(15) 0.136(17) Uani 1 1 d D U . . .
H20A H 0.3778 0.4652 0.5974 0.205 Uiso 1 1 calc GR . . . .
H20B H 0.2547 0.4700 0.5520 0.205 Uiso 1 1 calc GR . . . .
H20C H 0.2993 0.4140 0.5730 0.205 Uiso 1 1 calc GR . . . .
C10 C -0.319(6) 0.362(2) 0.5448(15) 0.18(2) Uani 1 1 d D U . . .
H10A H -0.3208 0.3961 0.5596 0.267 Uiso 1 1 calc GR . . . .
H10B H -0.2872 0.3351 0.5670 0.267 Uiso 1 1 calc GR . . . .
H10C H -0.4445 0.3548 0.5318 0.267 Uiso 1 1 calc GR . . . .
F5 F 0.243(5) 0.3084(16) 0.6821(14) 0.190(12) Uani 1 1 d . U . . .
F4 F 0.217(4) 0.2140(15) 0.6330(12) 0.164(11) Uani 1 1 d . U . . .
C37 C 1.475(12) 0.858(2) 0.267(2) 0.190(19) Uani 1 1 d D U . . .
O3 O 1.392(5) 0.905(2) 0.2574(18) 0.202(18) Uani 1 1 d . U . . .
O4 O 1.675(5) 0.8566(11) 0.2718(13) 0.170(15) Uani 1 1 d D U . . .
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'
F F 0.0171 0.0103 '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 N2 87.2(16) . 2_464 ?
O1 Zn1 N1 115.4(16) . . ?
N2 Zn1 N1 108.4(14) 2_464 . ?
O3 Zn1 O1 110.0(19) 4_745 . ?
O3 Zn1 N2 132.7(18) 4_745 2_464 ?
O3 Zn1 N1 103(2) 4_745 . ?
C18 S2 C16 72.0 . . ?
C18 S2 C19 108.0 . . ?
C19 S2 C16 36.0 . . ?
S2 C18 C17 108.0 . . ?
S2 C18 C21 132.3(17) . . ?
C17 C18 C21 117.2(16) . . ?
C16 C17 C18 108.0 . . ?
C17 C16 S2 72.0 . . ?
C17 C16 C15 110(3) . . ?
C19 C16 S2 36.0 . . ?
C19 C16 C17 108.0 . . ?
C19 C16 C15 142(3) . . ?
C15 C16 S2 177(3) . . ?
S2 C19 C20 140(3) . . ?
C16 C19 S2 108.0 . . ?
C16 C19 C20 112(3) . . ?
C9 S1 C8 36.0 . . ?
C9 S1 C6 108.0 . . ?
C6 S1 C8 72.0 . . ?
S1 C9 C8 108.0 . . ?
S1 C9 C10 135(3) . . ?
C8 C9 C10 117(3) . . ?
C9 C8 S1 36.0 . . ?
C9 C8 C11 127(4) . . ?
C7 C8 S1 72.0 . . ?
C7 C8 C9 108.0 . . ?
C7 C8 C11 124(4) . . ?
C11 C8 S1 163(4) . . ?
C8 C7 C6 108.0 . . ?
S1 C6 C7 108.0 . . ?
S1 C6 C3 133(3) . . ?
C7 C6 C3 118(3) . . ?
C26 O1 Zn1 110(3) . . ?
C23 N2 Zn1 126.7(19) . 2_465 ?
C23 N2 C24 120.0 . . ?
C24 N2 Zn1 113.2(19) . 2_465 ?
N2 C23 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C21 C18 119.2(11) . . ?
C22 C21 C25 120.0 . . ?
C25 C21 C18 119.5(11) . . ?
C24 C25 C21 120.0 . . ?
C25 C24 N2 120.0 . . ?
O1 C26 C27 111(3) . . ?
O1 C26 O2 129(4) . . ?
O2 C26 C27 119(3) . . ?
C31 C32 C27 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C30 C33 120(3) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C33 119(3) . . ?
C30 C29 C28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C32 C27 C26 118.9(11) . . ?
C28 C27 C26 120.4(11) . . ?
C28 C27 C32 120.0 . . ?
N1 C1 C2 120.0 . . ?
C1 N1 Zn1 127(2) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Zn1 113(2) . . ?
N1 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C6 119(3) . . ?
C4 C3 C2 120.0 . . ?
C2 C3 C6 120(3) . . ?
C3 C2 C1 120.0 . . ?
C38 C39 C33 120.0 . . ?
C39 C38 C36 120.0 . . ?
C38 C36 C37 131(5) . . ?
C35 C36 C38 120.0 . . ?
C35 C36 C37 109(5) . . ?
C34 C35 C36 120.0 . . ?
C35 C34 C33 120.0 . . ?
C39 C33 C30 112(4) . . ?
C34 C33 C30 128(4) . . ?
C34 C33 C39 120.0 . . ?
C12 C13 F3 112(4) . . ?
C14 C13 F3 100(5) . . ?
C14 C13 C12 108.0 . . ?
F4 C13 F3 89(3) . . ?
F4 C13 C12 125(6) . . ?
F4 C13 C14 118(6) . . ?
F2 C12 F1 96(2) . . ?
C13 C12 F2 102(5) . . ?
C13 C12 F1 114(6) . . ?
C11 C12 F2 110(5) . . ?
C11 C12 F1 123(6) . . ?
C11 C12 C13 108.0 . . ?
C12 C11 C8 117(6) . . ?
C15 C11 C8 134(6) . . ?
C15 C11 C12 108.0 . . ?
C11 C15 C16 117(6) . . ?
C11 C15 C14 108.0 . . ?
C14 C15 C16 131(6) . . ?
C13 C14 C15 108.0 . . ?
F6 C14 C13 100(5) . . ?
F6 C14 C15 112(4) . . ?
F6 C14 F5 87(3) . . ?
F5 C14 C13 110(6) . . ?
F5 C14 C15 133(6) . . ?
O3 C37 C36 126(7) . . ?
O3 C37 O4 118(4) . . ?
O4 C37 C36 116(6) . . ?
C37 O3 Zn1 109(3) . 4_755 ?
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 2.02(5) . ?
Zn1 N2 2.03(2) 2_464 ?
Zn1 N1 2.08(2) . ?
Zn1 O3 1.84(5) 4_745 ?
S2 C18 1.4200 . ?
S2 C16 2.2976 . ?
S2 C19 1.4200 . ?
C18 C17 1.4200 . ?
C18 C21 1.52(2) . ?
C17 C16 1.4200 . ?
C16 C19 1.4200 . ?
C16 C15 1.52(2) . ?
C19 C20 1.48(2) . ?
S1 C9 1.4200 . ?
S1 C8 2.2976 . ?
S1 C6 1.4200 . ?
C9 C8 1.4200 . ?
C9 C10 1.50(2) . ?
C8 C7 1.4200 . ?
C8 C11 1.51(2) . ?
C7 C6 1.4200 . ?
C6 C3 1.48(2) . ?
O1 C26 1.34(3) . ?
N2 Zn1 2.03(2) 2_465 ?
N2 C23 1.3900 . ?
N2 C24 1.3900 . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
C21 C25 1.3900 . ?
C25 C24 1.3900 . ?
C26 C27 1.50(2) . ?
C26 O2 1.37(3) . ?
C32 C31 1.3900 . ?
C32 C27 1.3900 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C30 C33 1.50(2) . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C1 N1 1.3900 . ?
C1 C2 1.3900 . ?
N1 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C39 C38 1.3900 . ?
C39 C33 1.3900 . ?
C38 C36 1.3900 . ?
C36 C35 1.3900 . ?
C36 C37 1.50(3) . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
F2 C12 1.44(5) . ?
F1 C12 1.51(4) . ?
F3 C13 1.49(5) . ?
C13 C12 1.4200 . ?
C13 C14 1.4200 . ?
C13 F4 1.34(5) . ?
C12 C11 1.4200 . ?
C11 C15 1.4200 . ?
C15 C14 1.4200 . ?
C14 F6 1.30(4) . ?
C14 F5 1.35(4) . ?
C37 O3 1.34(7) . ?
C37 O4 1.39(7) . ?
O3 Zn1 1.84(5) 4_755 ?
