#------------------------------------------------------------------------------
#$Date: 2021-11-05 02:06:12 +0200 (Fri, 05 Nov 2021) $
#$Revision: 270317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708725.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_7708725
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                   7.033(3)
_cell_length_b                   25.167(15)
_cell_length_c                   29.00(4)
_cell_measurement_reflns_used    801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7670
_cell_measurement_theta_min      3.9080
_cell_volume                     5133(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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 0.156
_diffrn_measured_fraction_theta_max 0.712
_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  19.40   0.80   25.00   0.00 -30.00   0.00    --    68
  2  φ    140.00 200.00   0.80   25.00   0.00 -30.00   0.00    --    75
  3  φ    160.00 216.80   0.80   25.00   0.00  30.00   0.00    --    71
  4  φ    -20.00  34.40   0.80   25.00   0.00  30.00   0.00    --    68
  5  ω    -24.00  24.00   0.80   25.00    --   30.00  39.46 -12.90   60
  6  ω    -24.00  24.00   0.80   25.00    --   30.00  39.46 167.10   60
  7  ω    -50.00  10.00   0.80   25.00    --  -30.00  39.46 167.10   75
  8  ω    -50.00  10.00   0.80   25.00    --  -30.00  39.46 -12.90   75
  9  ω    -64.00  -8.00   0.80   25.00    --  -30.00  81.40 -28.90   70
 10  ω    -64.00  -8.00   0.80   25.00    --  -30.00  81.40 151.10   70
 11  ω    -19.00   7.40   0.80   25.00    --   30.00  81.40 151.10   33
 12  ω    -19.00   7.40   0.80   25.00    --   30.00  81.40 -28.90   33
 13  ω    -43.00 -21.40   0.80   25.00    --   30.00 134.60 -56.90   27
 14  ω    -43.00 -21.40   0.80   25.00    --   30.00 134.60 123.10   27
 15  ω    -90.00 -36.40   0.80   25.00    --  -30.00 134.60 123.10   67
 16  ω    -90.00 -36.40   0.80   25.00    --  -30.00 134.60 -56.90   67
;
_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      -0.0103257000
_diffrn_orient_matrix_UB_12      0.0149540000
_diffrn_orient_matrix_UB_13      0.0205468000
_diffrn_orient_matrix_UB_21      -0.0601772000
_diffrn_orient_matrix_UB_22      0.0184256000
_diffrn_orient_matrix_UB_23      -0.0113824000
_diffrn_orient_matrix_UB_31      -0.0808657000
_diffrn_orient_matrix_UB_32      -0.0154171000
_diffrn_orient_matrix_UB_33      0.0062036000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3847
_diffrn_reflns_av_unetI/netI     0.2012
_diffrn_reflns_Laue_measured_fraction_full 0.156
_diffrn_reflns_Laue_measured_fraction_max 0.712
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9017
_diffrn_reflns_point_group_measured_fraction_full 0.151
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         14.584
_diffrn_reflns_theta_min         4.034
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       'mounted in a diamond-anvil cell '
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 163 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         1405
_refine_ls_number_restraints     781
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.1196
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.011
_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          0.3102
_refine_ls_wR_factor_ref         0.3718
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    0.144
_reflns_Friedel_fraction_max     0.782
_reflns_number_gt                693
_reflns_number_total             1405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01937f2.cif
_cod_data_source_block           DMOF_0_10_GPa_Gly
_cod_original_cell_volume        5134(9)
_cod_database_code               7708725
_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.
;
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.862
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 0.4172(14) 0.4573(4) 0.2627(6) 0.232(8) Uani 1 1 d . U . . .
S2 S -0.046(3) 0.4906(8) 0.6230(11) 0.206(13) Uani 1 1 d D U . . .
C18 C -0.208(5) 0.4637(13) 0.641(2) 0.21(2) Uani 1 1 d DG U . . .
C17 C -0.178(7) 0.4083(12) 0.635(2) 0.21(2) Uani 1 1 d G U . . .
H17 H -0.2615 0.3815 0.6440 0.253 Uiso 1 1 calc DR . . . .
C16 C 0.003(7) 0.4009(9) 0.615(2) 0.22(2) Uani 1 1 d DG U . . .
C19 C 0.085(5) 0.4518(11) 0.607(2) 0.21(2) Uani 1 1 d DG U . . .
S1 S -0.168(3) 0.3833(10) 0.4631(11) 0.247(12) Uani 1 1 d D U . . .
C9 C -0.200(5) 0.3576(18) 0.5060(13) 0.24(2) Uani 1 1 d DG U . . .
C8 C -0.022(7) 0.339(2) 0.5226(14) 0.223(18) Uani 1 1 d DG U . . .
C7 C 0.120(4) 0.3532(19) 0.4900(17) 0.216(19) Uani 1 1 d DG U . . .
H7 H 0.2491 0.3458 0.4923 0.259 Uiso 1 1 calc R . . . .
C6 C 0.030(4) 0.3806(18) 0.4532(14) 0.214(17) Uani 1 1 d DG U . . .
O1 O 0.542(6) 0.5254(19) 0.279(3) 0.207(18) Uani 1 1 d . U . . .
N2 N -0.699(5) 0.510(2) 0.719(2) 0.24(3) Uani 1 1 d . U . . .
C23 C -0.670(6) 0.456(2) 0.709(2) 0.24(3) Uani 1 1 d G U . . .
H23 H -0.7584 0.4309 0.7187 0.288 Uiso 1 1 calc R . . . .
C22 C -0.510(7) 0.4402(17) 0.684(2) 0.24(3) Uani 1 1 d G U . . .
H22 H -0.4914 0.4044 0.6778 0.288 Uiso 1 1 calc DR . . . .
C21 C -0.379(5) 0.478(2) 0.6696(17) 0.24(3) Uani 1 1 d DG U . . .
C25 C -0.407(6) 0.531(2) 0.6794(19) 0.22(3) Uani 1 1 d G U . . .
H25 H -0.3193 0.5563 0.6695 0.269 Uiso 1 1 calc R . . . .
C24 C -0.567(7) 0.5471(17) 0.704(2) 0.23(3) Uani 1 1 d G U . . .
H24 H -0.5864 0.5829 0.7104 0.276 Uiso 1 1 calc R . . . .
C26 C 0.692(9) 0.531(2) 0.302(4) 0.19(2) Uani 1 1 d D U . . .
C32 C 0.975(6) 0.5886(18) 0.319(2) 0.22(2) Uani 1 1 d D U . . .
H32 H 1.0216 0.5615 0.3379 0.265 Uiso 1 1 calc R . . . .
C31 C 1.074(5) 0.6361(19) 0.3155(18) 0.20(2) Uani 1 1 d DG U . . .
H31 H 1.1870 0.6409 0.3316 0.246 Uiso 1 1 calc R . . . .
C30 C 1.004(5) 0.6767(15) 0.2877(19) 0.20(2) Uani 1 1 d DG U . . .
C29 C 0.835(6) 0.6696(18) 0.264(2) 0.21(2) Uani 1 1 d DG U . . .
H29 H 0.7885 0.6967 0.2450 0.249 Uiso 1 1 calc R . . . .
C28 C 0.736(5) 0.6220(19) 0.267(2) 0.22(2) Uani 1 1 d DG U . . .
H28 H 0.6231 0.6173 0.2512 0.259 Uiso 1 1 calc R . . . .
C27 C 0.806(6) 0.5815(15) 0.295(2) 0.21(2) Uani 1 1 d DG U . . .
C1 C 0.418(5) 0.393(2) 0.366(2) 0.217(19) Uani 1 1 d . U . . .
H1 H 0.5452 0.3826 0.3630 0.260 Uiso 1 1 calc R . . . .
N1 N 0.336(9) 0.4241(19) 0.3318(16) 0.224(18) Uani 1 1 d G U . . .
C5 C 0.146(9) 0.4391(16) 0.3357(18) 0.22(2) Uani 1 1 d G U . . .
H5 H 0.0905 0.4601 0.3130 0.261 Uiso 1 1 calc R . . . .
C4 C 0.039(5) 0.4226(19) 0.373(2) 0.22(2) Uani 1 1 d G U . . .
H4 H -0.0875 0.4326 0.3760 0.258 Uiso 1 1 calc R . . . .
C3 C 0.122(7) 0.391(2) 0.4072(16) 0.206(18) Uani 1 1 d DG U . . .
C2 C 0.312(7) 0.3761(18) 0.4034(17) 0.213(19) Uani 1 1 d G U . . .
H2 H 0.3673 0.3550 0.4260 0.256 Uiso 1 1 calc R . . . .
C39 C 1.321(7) 0.7194(18) 0.288(3) 0.23(3) Uani 1 1 d . U . . .
H39 H 1.3653 0.6898 0.3042 0.273 Uiso 1 1 calc R . . . .
C38 C 1.443(6) 0.7616(19) 0.279(3) 0.24(3) Uani 1 1 d DG U . . .
H38 H 1.5685 0.7602 0.2889 0.288 Uiso 1 1 calc R . . . .
C36 C 1.376(6) 0.8058(18) 0.255(3) 0.24(2) Uani 1 1 d DG U . . .
C35 C 1.188(7) 0.8078(19) 0.241(3) 0.25(3) Uani 1 1 d DG U . . .
H35 H 1.1441 0.8374 0.2248 0.304 Uiso 1 1 calc R . . . .
C34 C 1.067(6) 0.766(2) 0.250(3) 0.26(3) Uani 1 1 d G U . . .
H34 H 0.9408 0.7670 0.2400 0.307 Uiso 1 1 calc R . . . .
C33 C 1.133(7) 0.721(2) 0.274(3) 0.24(3) Uani 1 1 d DG U . . .
O2 O 0.710(6) 0.494(2) 0.324(3) 0.21(2) Uani 1 1 d . U . . .
F2 F 0.041(8) 0.2309(18) 0.550(2) 0.250(19) Uani 1 1 d . U . . .
F1 F 0.332(7) 0.2617(17) 0.542(2) 0.245(19) Uani 1 1 d . U . . .
C15 C 0.070(8) 0.3451(14) 0.608(4) 0.235(19) Uani 1 1 d D U . . .
C14 C 0.128(11) 0.306(4) 0.6408(17) 0.268(18) Uani 1 1 d DG U . . .
C13 C 0.198(9) 0.2615(19) 0.616(3) 0.261(17) Uani 1 1 d DG U . . .
C12 C 0.184(11) 0.273(3) 0.568(3) 0.250(17) Uani 1 1 d G U . . .
C11 C 0.105(10) 0.325(4) 0.563(2) 0.227(18) Uani 1 1 d DG U . . .
F3 F 0.463(6) 0.2690(17) 0.625(2) 0.27(2) Uani 1 1 d D U . . .
F6 F -0.028(7) 0.2765(19) 0.674(2) 0.31(2) Uani 1 1 d D U . . .
C20 C 0.258(7) 0.461(2) 0.578(2) 0.21(3) Uani 1 1 d D U . . .
H20A H 0.2325 0.4490 0.5466 0.317 Uiso 1 1 calc GR . . . .
H20B H 0.3629 0.4408 0.5899 0.317 Uiso 1 1 calc GR . . . .
H20C H 0.2894 0.4978 0.5773 0.317 Uiso 1 1 calc GR . . . .
C10 C -0.381(9) 0.358(4) 0.533(3) 0.33(4) Uani 1 1 d D U . . .
H10A H -0.4340 0.3229 0.5343 0.490 Uiso 1 1 calc GR . . . .
H10B H -0.4708 0.3818 0.5192 0.490 Uiso 1 1 calc GR . . . .
H10C H -0.3554 0.3699 0.5642 0.490 Uiso 1 1 calc GR . . . .
F5 F 0.234(7) 0.3194(17) 0.690(2) 0.27(2) Uani 1 1 d D U . . .
F4 F 0.177(6) 0.2098(14) 0.6357(19) 0.245(19) Uani 1 1 d D U . . .
C37 C 1.485(7) 0.857(2) 0.261(2) 0.23(3) Uani 1 1 d D U . . .
O3 O 1.392(7) 0.898(2) 0.252(3) 0.23(3) Uani 1 1 d D U . . .
O4 O 1.654(8) 0.8572(18) 0.273(2) 0.19(2) 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 25 47 0.1000
11 0 29 0.1000
11 0 -29 0.1000
0 25 -47 0.1000
-7 41 0 0.1000
0 -25 47 0.1000
7 -41 0 0.1000
0 -25 -47 0.1000
-11 0 -29 0.1000
-11 0 29 0.1000
7 41 0 0.1000
-7 -41 0 0.1000
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 97(2) . 2_464 ?
O1 Zn1 N1 103(2) . . ?
O1 Zn1 O3 113(2) . 4_745 ?
N2 Zn1 N1 119(2) 2_464 . ?
O3 Zn1 N2 128(3) 4_745 2_464 ?
O3 Zn1 N1 95(3) 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 137(4) . . ?
C17 C18 C21 114(4) . . ?
C16 C17 C18 108.0 . . ?
C17 C16 S2 72.0 . . ?
C17 C16 C15 117(4) . . ?
C19 C16 S2 36.0 . . ?
C19 C16 C17 108.0 . . ?
C19 C16 C15 135(4) . . ?
C15 C16 S2 170(4) . . ?
S2 C19 C20 127.5(16) . . ?
C16 C19 S2 108.0 . . ?
C16 C19 C20 123.2(16) . . ?
C9 S1 C8 36.0 . . ?
C6 S1 C9 108.0 . . ?
C6 S1 C8 72.0 . . ?
S1 C9 C8 108.0 . . ?
S1 C9 C10 126.4(16) . . ?
C8 C9 C10 124.8(17) . . ?
C9 C8 S1 36.0 . . ?
C9 C8 C7 108.0 . . ?
C9 C8 C11 149(5) . . ?
C7 C8 S1 72.0 . . ?
C7 C8 C11 100(5) . . ?
C11 C8 S1 164(5) . . ?
C6 C7 C8 108.0 . . ?
S1 C6 C3 126.4(16) . . ?
C7 C6 S1 108.0 . . ?
C7 C6 C3 123.8(17) . . ?
C26 O1 Zn1 127(4) . . ?
C23 N2 Zn1 127(3) . 2_465 ?
C23 N2 C24 120.0 . . ?
C24 N2 Zn1 113(3) . 2_465 ?
N2 C23 C22 120.00(7) . . ?
C21 C22 C23 120.0 . . ?
C22 C21 C18 123(4) . . ?
C22 C21 C25 120.0 . . ?
C25 C21 C18 117(4) . . ?
C24 C25 C21 120.00(6) . . ?
C25 C24 N2 120.0 . . ?
O1 C26 C27 119(5) . . ?
O2 C26 O1 107(6) . . ?
O2 C26 C27 134(6) . . ?
C31 C32 C27 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C33 119.7(15) . . ?
C29 C30 C33 118.3(15) . . ?
C28 C29 C30 120.0 . . ?
C29 C28 C27 120.0 . . ?
C32 C27 C26 119.9(15) . . ?
C28 C27 C26 120.0(14) . . ?
C28 C27 C32 120.0 . . ?
N1 C1 C2 120.0 . . ?
C1 N1 Zn1 137(4) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Zn1 102(4) . . ?
C4 C5 N1 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C3 C6 123(4) . . ?
C2 C3 C6 116(4) . . ?
C2 C3 C4 120.0 . . ?
C3 C2 C1 120.0 . . ?
C38 C39 C33 120.0 . . ?
C39 C38 C36 120.0 . . ?
C38 C36 C35 120.00(5) . . ?
C38 C36 C37 117.7(16) . . ?
C35 C36 C37 118.7(16) . . ?
C34 C35 C36 120.0 . . ?
C35 C34 C33 120.0 . . ?
C39 C33 C30 118(2) . . ?
C34 C33 C30 122(2) . . ?
C34 C33 C39 120.00(7) . . ?
C14 C15 C16 131(9) . . ?
C11 C15 C16 121(9) . . ?
C11 C15 C14 108.0 . . ?
C15 C14 F6 121(6) . . ?
C15 C14 F5 124(8) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 F6 100(6) . . ?
C13 C14 F5 116(8) . . ?
F5 C14 F6 83(4) . . ?
C14 C13 C12 108.0 . . ?
C14 C13 F3 101(5) . . ?
C14 C13 F4 119(8) . . ?
C12 C13 F3 100(5) . . ?
C12 C13 F4 125(9) . . ?
F4 C13 F3 98(3) . . ?
F1 C12 F2 100(4) . . ?
F1 C12 C13 117(8) . . ?
F1 C12 C11 117(8) . . ?
C13 C12 F2 104(7) . . ?
C11 C12 F2 110(6) . . ?
C11 C12 C13 108.0 . . ?
C15 C11 C8 122(9) . . ?
C12 C11 C8 121(9) . . ?
C12 C11 C15 108.0 . . ?
O3 C37 C36 115(4) . . ?
O3 C37 O4 124(6) . . ?
O4 C37 C36 121(4) . . ?
C37 O3 Zn1 108(4) . 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 1.99(5) . ?
Zn1 N2 2.16(4) 2_464 ?
Zn1 N1 2.25(4) . ?
Zn1 O3 2.06(5) 4_745 ?
S2 C18 1.4200 . ?
S2 C16 2.2976 . ?
S2 C19 1.4200 . ?
C18 C17 1.4200 . ?
C18 C21 1.51(3) . ?
C17 C16 1.4200 . ?
C16 C19 1.4200 . ?
C16 C15 1.49(2) . ?
C19 C20 1.51(3) . ?
S1 C9 1.4200 . ?
S1 C8 2.2976 . ?
S1 C6 1.4200 . ?
C9 C8 1.4200 . ?
C9 C10 1.51(3) . ?
C8 C7 1.4200 . ?
C8 C11 1.53(3) . ?
C7 C6 1.4200 . ?
C6 C3 1.51(3) . ?
O1 C26 1.25(8) . ?
N2 Zn1 2.17(4) 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 1.51(3) . ?
C26 O2 1.14(7) . ?
C32 C31 1.3900 . ?
C32 C27 1.3900 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C30 C33 1.50(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(3) . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
F2 C12 1.55(7) . ?
F1 C12 1.32(7) . ?
C15 C14 1.4200 . ?
C15 C11 1.4200 . ?
C14 C13 1.4200 . ?
C14 F6 1.65(6) . ?
C14 F5 1.64(6) . ?
C13 C12 1.4200 . ?
C13 F3 1.89(7) . ?
C13 F4 1.43(3) . ?
C12 C11 1.4200 . ?
C37 O3 1.23(4) . ?
C37 O4 1.24(4) . ?
O3 Zn1 2.06(5) 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 -0.830 0.250 0.000 894.4 11.2 ?
2 -0.209 -0.250 0.500 894.4 10.5 ?
3 0.175 0.312 0.322 9.6 2.6 ?
4 -0.175 0.813 0.178 9.6 2.6 ?
5 0.325 0.688 0.822 9.6 2.5 ?
6 0.675 0.187 0.678 9.6 2.7 ?
