#------------------------------------------------------------------------------
#$Date: 2021-11-05 02:06:12 +0200 (Fri, 05 Nov 2021) $
#$Revision: 270317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708726.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_7708726
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             2019-05-07
_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                   6.8072(17)
_cell_length_b                   25.266(16)
_cell_length_c                   28.63(3)
_cell_measurement_reflns_used    691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.8220
_cell_measurement_theta_min      3.8970
_cell_volume                     4924(6)
_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 0.166
_diffrn_measured_fraction_theta_max 0.733
_diffrn_measurement_details
;
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      -0.0117957000
_diffrn_orient_matrix_UB_12      -0.0189431000
_diffrn_orient_matrix_UB_13      -0.0180272000
_diffrn_orient_matrix_UB_21      -0.0587073000
_diffrn_orient_matrix_UB_22      -0.0157901000
_diffrn_orient_matrix_UB_23      0.0149932000
_diffrn_orient_matrix_UB_31      -0.0853936000
_diffrn_orient_matrix_UB_32      0.0134572000
_diffrn_orient_matrix_UB_33      -0.0078589000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4441
_diffrn_reflns_av_unetI/netI     0.2191
_diffrn_reflns_Laue_measured_fraction_full 0.166
_diffrn_reflns_Laue_measured_fraction_max 0.733
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10158
_diffrn_reflns_point_group_measured_fraction_full 0.159
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         14.703
_diffrn_reflns_theta_min         4.104
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         1418
_refine_ls_number_restraints     760
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.2030
_refine_ls_R_factor_gt           0.1273
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3142
_refine_ls_wR_factor_ref         0.3895
_reflns_Friedel_coverage         0.690
_reflns_Friedel_fraction_full    0.150
_reflns_Friedel_fraction_max     0.793
_reflns_number_gt                723
_reflns_number_total             1418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01937f2.cif
_cod_data_source_block           DMOF_0_70_GPa_Gly
_cod_database_code               7708726
_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 0.4176(16) 0.4517(5) 0.2587(5) 0.180(7) Uani 1 1 d . U . . .
S2 S -0.017(4) 0.4880(10) 0.6233(12) 0.195(13) Uani 1 1 d D U . . .
C18 C -0.167(7) 0.4661(19) 0.652(2) 0.19(2) Uani 1 1 d DG U . . .
C17 C -0.155(9) 0.4101(18) 0.649(3) 0.20(2) Uani 1 1 d G U . . .
H17 H -0.2356 0.3860 0.6640 0.235 Uiso 1 1 calc R . . . .
C16 C 0.003(9) 0.3974(10) 0.618(3) 0.186(19) Uani 1 1 d DG U . . .
C19 C 0.088(7) 0.4456(13) 0.603(2) 0.18(2) Uani 1 1 d DG U . . .
S1 S -0.151(3) 0.3815(10) 0.4615(9) 0.151(10) Uani 1 1 d D U . . .
C9 C -0.168(5) 0.360(2) 0.5071(11) 0.148(18) Uani 1 1 d DG U . . .
C8 C 0.020(6) 0.342(2) 0.5210(14) 0.147(17) Uani 1 1 d DG U . . .
C7 C 0.154(4) 0.352(2) 0.4840(17) 0.16(2) Uani 1 1 d DG U . . .
H7 H 0.2869 0.3440 0.4839 0.190 Uiso 1 1 calc R . . . .
C6 C 0.048(3) 0.377(2) 0.4473(13) 0.156(19) Uani 1 1 d DG U . . .
O1 O 0.554(7) 0.529(2) 0.266(3) 0.168(17) Uani 1 1 d D U . . .
N2 N -0.700(6) 0.514(3) 0.716(2) 0.16(2) Uani 1 1 d . U . . .
C23 C -0.669(7) 0.460(3) 0.715(2) 0.16(2) Uani 1 1 d G U . . .
H23 H -0.7619 0.4373 0.7277 0.187 Uiso 1 1 calc R . . . .
C22 C -0.499(9) 0.440(2) 0.695(2) 0.17(2) Uani 1 1 d G U . . .
H22 H -0.4779 0.4034 0.6944 0.209 Uiso 1 1 calc R . . . .
C21 C -0.359(7) 0.474(3) 0.676(2) 0.18(2) Uani 1 1 d DG U . . .
C25 C -0.390(9) 0.528(3) 0.677(2) 0.19(3) Uani 1 1 d G U . . .
H25 H -0.2969 0.5509 0.6645 0.232 Uiso 1 1 calc R . . . .
C24 C -0.560(10) 0.548(2) 0.697(2) 0.18(2) Uani 1 1 d G U . . .
H24 H -0.5810 0.5849 0.6978 0.218 Uiso 1 1 calc R . . . .
C26 C 0.674(11) 0.527(3) 0.301(3) 0.17(2) Uani 1 1 d D U . . .
C32 C 0.967(10) 0.586(3) 0.328(2) 0.17(2) Uani 1 1 d . U . . .
H32 H 1.0106 0.5622 0.3506 0.204 Uiso 1 1 calc R . . . .
C31 C 1.080(6) 0.630(3) 0.316(2) 0.18(2) Uani 1 1 d G U . . .
H31 H 1.1987 0.6357 0.3315 0.218 Uiso 1 1 calc R . . . .
C30 C 1.015(9) 0.665(2) 0.282(3) 0.19(2) Uani 1 1 d DG U . . .
C29 C 0.837(10) 0.656(3) 0.260(2) 0.20(2) Uani 1 1 d G U . . .
H29 H 0.7939 0.6794 0.2369 0.239 Uiso 1 1 calc R . . . .
C28 C 0.725(6) 0.612(3) 0.271(2) 0.20(2) Uani 1 1 d G U . . .
H28 H 0.6058 0.6059 0.2560 0.238 Uiso 1 1 calc R . . . .
C27 C 0.790(9) 0.577(2) 0.305(3) 0.18(2) Uani 1 1 d DG U . . .
C1 C 0.413(6) 0.390(2) 0.349(2) 0.18(2) Uani 1 1 d . U . . .
H1 H 0.5415 0.3801 0.3426 0.214 Uiso 1 1 calc R . . . .
N1 N 0.302(10) 0.416(2) 0.3157(16) 0.169(18) Uani 1 1 d G U . . .
C5 C 0.110(9) 0.431(2) 0.325(2) 0.15(2) Uani 1 1 d G U . . .
H5 H 0.0353 0.4486 0.3031 0.183 Uiso 1 1 calc R . . . .
C4 C 0.028(5) 0.419(2) 0.369(2) 0.155(19) Uani 1 1 d G U . . .
H4 H -0.1007 0.4291 0.3754 0.185 Uiso 1 1 calc R . . . .
C3 C 0.139(7) 0.393(2) 0.4023(16) 0.141(19) Uani 1 1 d DG U . . .
C2 C 0.331(7) 0.378(2) 0.392(2) 0.17(2) Uani 1 1 d G U . . .
H2 H 0.4055 0.3606 0.4148 0.206 Uiso 1 1 calc R . . . .
C39 C 1.325(9) 0.714(2) 0.294(3) 0.19(3) Uani 1 1 d . U . . .
H39 H 1.3834 0.6829 0.3039 0.224 Uiso 1 1 calc R . . . .
C38 C 1.435(5) 0.761(3) 0.293(3) 0.20(3) Uani 1 1 d G U . . .
H38 H 1.5660 0.7604 0.3016 0.244 Uiso 1 1 calc R . . . .
C36 C 1.348(9) 0.808(2) 0.278(3) 0.23(3) Uani 1 1 d DG U . . .
C35 C 1.151(9) 0.808(2) 0.265(3) 0.21(3) Uani 1 1 d G U . . .
H35 H 1.0930 0.8395 0.2550 0.258 Uiso 1 1 calc R . . . .
C34 C 1.042(5) 0.762(3) 0.266(3) 0.21(3) Uani 1 1 d G U . . .
H34 H 0.9103 0.7621 0.2573 0.247 Uiso 1 1 calc R . . . .
C33 C 1.129(9) 0.715(2) 0.281(3) 0.20(3) Uani 1 1 d DG U . . .
O2 O 0.733(8) 0.492(3) 0.331(3) 0.22(3) Uani 1 1 d D U . . .
F1 F 0.057(7) 0.233(2) 0.5551(19) 0.183(16) Uani 1 1 d . U . . .
F2 F 0.355(6) 0.254(2) 0.5427(19) 0.177(16) Uani 1 1 d . U . . .
C15 C 0.084(8) 0.3420(19) 0.612(4) 0.171(16) Uani 1 1 d D U . . .
C14 C 0.158(12) 0.303(4) 0.6431(14) 0.188(14) Uani 1 1 d G U . . .
C13 C 0.229(11) 0.260(2) 0.616(4) 0.192(14) Uani 1 1 d G U . . .
C12 C 0.199(12) 0.272(4) 0.568(3) 0.179(14) Uani 1 1 d G U . . .
C11 C 0.110(10) 0.323(4) 0.566(2) 0.167(16) Uani 1 1 d DG U . . .
F4 F 0.446(9) 0.259(2) 0.630(2) 0.210(18) Uani 1 1 d . U . . .
F5 F 0.012(7) 0.281(2) 0.674(2) 0.188(16) Uani 1 1 d . U . . .
C20 C 0.277(8) 0.448(3) 0.576(3) 0.14(3) Uani 1 1 d D U . . .
H20A H 0.2489 0.4476 0.5427 0.215 Uiso 1 1 calc GR . . . .
H20B H 0.3578 0.4186 0.5837 0.215 Uiso 1 1 calc GR . . . .
H20C H 0.3442 0.4806 0.5832 0.215 Uiso 1 1 calc GR . . . .
C10 C -0.349(8) 0.352(4) 0.535(2) 0.19(3) Uani 1 1 d D U . . .
H10A H -0.3146 0.3379 0.5655 0.280 Uiso 1 1 calc GR . . . .
H10B H -0.4338 0.3268 0.5197 0.280 Uiso 1 1 calc GR . . . .
H10C H -0.4170 0.3847 0.5391 0.280 Uiso 1 1 calc GR . . . .
F6 F 0.254(7) 0.323(2) 0.682(2) 0.174(15) Uani 1 1 d . U . . .
F3 F 0.207(8) 0.211(2) 0.635(2) 0.199(17) Uani 1 1 d . U . . .
C37 C 1.482(18) 0.853(4) 0.265(6) 0.26(3) Uani 1 1 d D U . . .
O3 O 1.376(8) 0.888(4) 0.245(4) 0.29(3) Uani 1 1 d . U . . .
O4 O 1.678(8) 0.851(3) 0.275(3) 0.22(3) Uani 1 1 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 18 34 0.0337
8 -18 13 0.1476
2 -31 18 0.1462
0 -18 -35 0.0323
-2 -11 3 0.0813
5 26 -13 0.1057
-8 17 -13 0.0857
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
N2 Zn1 O1 90(3) 2_464 . ?
N2 Zn1 O3 138(3) 2_464 4_745 ?
N1 Zn1 O1 119(2) . . ?
N1 Zn1 N2 112(3) . 2_464 ?
N1 Zn1 O3 88(4) . 4_745 ?
O3 Zn1 O1 114(3) 4_745 . ?
C18 S2 C16 72.0 . . ?
C19 S2 C18 108.0 . . ?
C19 S2 C16 36.0 . . ?
S2 C18 C21 148(5) . . ?
C17 C18 S2 108.0 . . ?
C17 C18 C21 102(5) . . ?
C18 C17 C16 108.00(6) . . ?
C17 C16 S2 72.0 . . ?
C17 C16 C15 124(5) . . ?
C19 C16 S2 36.0 . . ?
C19 C16 C17 108.0 . . ?
C19 C16 C15 127(5) . . ?
C15 C16 S2 162(5) . . ?
S2 C19 C16 108.0 . . ?
S2 C19 C20 127.8(16) . . ?
C16 C19 C20 123.4(16) . . ?
C9 S1 C8 36.0 . . ?
C6 S1 C9 108.0 . . ?
C6 S1 C8 72.0 . . ?
S1 C9 C10 128.3(15) . . ?
C8 C9 S1 108.0 . . ?
C8 C9 C10 123.4(15) . . ?
C9 C8 S1 36.0 . . ?
C9 C8 C7 108.0 . . ?
C9 C8 C11 136(5) . . ?
C7 C8 S1 72.0 . . ?
C7 C8 C11 116(4) . . ?
C11 C8 S1 169(6) . . ?
C8 C7 C6 108.0 . . ?
S1 C6 C7 108.0 . . ?
S1 C6 C3 128.5(15) . . ?
C7 C6 C3 123.4(15) . . ?
C26 O1 Zn1 108(4) . . ?
C23 N2 Zn1 121(4) . 2_465 ?
C23 N2 C24 120.00(6) . . ?
C24 N2 Zn1 117(4) . 2_465 ?
C22 C23 N2 120.00(7) . . ?
C23 C22 C21 120.0 . . ?
C22 C21 C18 134(6) . . ?
C25 C21 C18 106(6) . . ?
C25 C21 C22 120.00(6) . . ?
C21 C25 C24 120.00(9) . . ?
C25 C24 N2 120.0 . . ?
O1 C26 C27 111(6) . . ?
O1 C26 O2 137(7) . . ?
O2 C26 C27 111(6) . . ?
C31 C32 C27 120.0 . . ?
C32 C31 C30 120.00(6) . . ?
C31 C30 C33 113(7) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C33 125(7) . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C27 120.00(6) . . ?
C32 C27 C26 129(6) . . ?
C28 C27 C26 108(6) . . ?
C28 C27 C32 120.00(7) . . ?
N1 C1 C2 120.0 . . ?
C1 N1 Zn1 124(4) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Zn1 114(4) . . ?
N1 C5 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C6 120(3) . . ?
C2 C3 C6 120(3) . . ?
C2 C3 C4 120.0 . . ?
C3 C2 C1 120.0 . . ?
C38 C39 C33 120.0 . . ?
C39 C38 C36 120.00(6) . . ?
C38 C36 C37 117(8) . . ?
C35 C36 C38 120.0 . . ?
C35 C36 C37 121(8) . . ?
C36 C35 C34 120.0 . . ?
C33 C34 C35 120.00(6) . . ?
C39 C33 C30 119(6) . . ?
C34 C33 C30 121(6) . . ?
C34 C33 C39 120.00(7) . . ?
C14 C15 C16 133(9) . . ?
C11 C15 C16 119(9) . . ?
C11 C15 C14 108.0 . . ?
C15 C14 F5 114(7) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 F5 106(8) . . ?
F6 C14 C15 115(9) . . ?
F6 C14 C13 124(8) . . ?
F6 C14 F5 88(4) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 F4 102(7) . . ?
C12 C13 F4 113(7) . . ?
F3 C13 C14 117(9) . . ?
F3 C13 C12 124(10) . . ?
F3 C13 F4 90(5) . . ?
F2 C12 F1 99(4) . . ?
F2 C12 C13 110(10) . . ?
F2 C12 C11 127(10) . . ?
C13 C12 F1 102(7) . . ?
C13 C12 C11 108.0 . . ?
C11 C12 F1 108(7) . . ?
C15 C11 C8 129(10) . . ?
C15 C11 C12 108.0 . . ?
C12 C11 C8 121(10) . . ?
O3 C37 C36 107(10) . . ?
O3 C37 O4 131(7) . . ?
O4 C37 C36 122(10) . . ?
C37 O3 Zn1 100(5) . 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 2.18(6) . ?
Zn1 N2 2.10(4) 2_464 ?
Zn1 N1 2.02(4) . ?
Zn1 O3 2.14(8) 4_745 ?
S2 C18 1.4200 . ?
S2 C16 2.2976 . ?
S2 C19 1.4200 . ?
C18 C17 1.4200 . ?
C18 C21 1.49(3) . ?
C17 C16 1.4200 . ?
C16 C19 1.4200 . ?
C16 C15 1.52(3) . ?
C19 C20 1.50(3) . ?
S1 C9 1.4200 . ?
S1 C8 2.2976 . ?
S1 C6 1.4200 . ?
C9 C8 1.4200 . ?
C9 C10 1.49(3) . ?
C8 C7 1.4200 . ?
C8 C11 1.49(3) . ?
C7 C6 1.4200 . ?
C6 C3 1.49(3) . ?
O1 C26 1.29(5) . ?
N2 Zn1 2.10(4) 2_465 ?
N2 C23 1.3900 . ?
N2 C24 1.3900(14) . ?
C23 C22 1.3900 . ?
C22 C21 1.3900 . ?
C21 C25 1.3900 . ?
C25 C24 1.3900 . ?
C26 C27 1.49(3) . ?
C26 O2 1.30(5) . ?
C32 C31 1.3900 . ?
C32 C27 1.3900 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C30 C33 1.48(3) . ?
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 1.51(4) . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
F1 C12 1.43(7) . ?
F2 C12 1.37(6) . ?
C15 C14 1.4200 . ?
C15 C11 1.4200 . ?
C14 C13 1.4200 . ?
C14 F5 1.44(7) . ?
C14 F6 1.40(6) . ?
C13 C12 1.4200 . ?
C13 F4 1.53(8) . ?
C13 F3 1.36(7) . ?
C12 C11 1.4200 . ?
C37 O3 1.30(11) . ?
C37 O4 1.36(11) . ?
O3 Zn1 2.14(8) 4_755 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.143 0.250 0.000 849.2 29.2 ?
2 -0.888 -0.250 0.500 849.2 28.4 ?
