data_zhang_2019_10_18_liut6_0m
_audit_creation_date               2020-07-07
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C30 H13 Cl2 N4 O8 S2 Zn2'
_chemical_formula_sum              'C30 H13 Cl2 N4 O8 S2 Zn2'
_chemical_formula_weight           823.20
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0037 0.0017 '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'
 'Cl' 'Cl' 0.1545 0.1684 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0070 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1293 0.1308 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn' 'Zn' 0.2977 1.5333 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     10.8529(7)
_cell_length_b                     10.9058(6)
_cell_length_c                     19.7841(11)
_cell_angle_alpha                  91.038(2)
_cell_angle_beta                   97.961(2)
_cell_angle_gamma                  104.293(3)
_cell_volume                       2243.9(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9976
_cell_measurement_temperature      273(2)
_cell_measurement_theta_max        33.05
_cell_measurement_theta_min        2.59
_shelx_estimated_absorpt_T_max     0.986
_shelx_estimated_absorpt_T_min     0.967
_exptl_absorpt_coefficient_mu      1.322
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_density_diffrn      1.218
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         neddle
_exptl_crystal_F_000               822
_exptl_crystal_size_max            0.04
_exptl_crystal_size_mid            0.02
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0622
_diffrn_reflns_av_unetI/netI       0.0720
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              60471
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.930
_diffrn_reflns_theta_max           32.948
_diffrn_reflns_theta_min           1.979
_diffrn_ambient_temperature        273.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoKa
_diffrn_radiation_wavelength       0.7288
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9651
_reflns_number_total               15620
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'Bruker SAINT'
_computing_data_collection         'Bruker APEX2'
_computing_data_reduction          'Bruker SAINT'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           1.253
_refine_diff_density_min           -1.797
_refine_diff_density_rms           0.120
_refine_ls_extinction_coef         0.0080(12)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     0.738
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       479
_refine_ls_number_reflns           15620
_refine_ls_number_restraints       7
_refine_ls_R_factor_all            0.0960
_refine_ls_R_factor_gt             0.0632
_refine_ls_restrained_S_all        0.738
_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)+(0.1842P)²+3.3894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1855
_refine_ls_wR_factor_ref           0.2186
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C26 \\sim C27: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
4. Others
 Fixed Sof: Cl2A(0.3) Cl1B(0.19) Cl1D(0.43) Cl2C(0.47) Cl1C(0.18) Cl2B(0.23)
 Cl1A(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C27(H27), C29(H29), C16(H16), C4(H4), C20(H20), C7(H7), C17(H17),
 C19(H19), C26(H26), C1(H1), C28(H28), C12(H12)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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 0.12956(3) 0.20027(3) 0.22632(2) 0.02265(10) Uani 1 1 d . . . . .
 Zn2 Zn 0.17693(3) 0.21657(3) 0.37761(2) 0.02255(10) Uani 1 1 d . . . . .
 Cl2A Cl 0.4394(4) 0.0722(7) 0.1776(3) 0.112(3) Uani 0.3 1 d . . P A 1
 Cl1B Cl 0.1605(7) 0.8231(4) 0.1566(2) 0.0488(13) Uani 0.19 1 d . . P B 1
 Cl1D Cl 0.0964(5) 0.5699(3) 0.44007(16) 0.0889(14) Uani 0.43 1 d . . P C 2
 Cl2C Cl 0.8581(3) 0.3111(6) 0.4322(2) 0.134(2) Uani 0.47 1 d . . P D -2
 Cl1C Cl 0.1473(6) 0.8206(5) 0.4531(2) 0.0438(12) Uani 0.18 1 d . . P E -2
 Cl2B Cl 0.6089(4) 0.3529(5) 0.4298(2) 0.0570(13) Uani 0.23 1 d . . P F -1
 Cl1A Cl 0.1505(7) 0.5883(5) 0.1566(2) 0.0589(16) Uani 0.2 1 d . . P G -1
 S1 S 0.18976(12) 0.36767(11) 0.74248(4) 0.0494(3) Uani 1 1 d . . . . .
 S2 S 0.16160(11) 0.06595(11) 0.86558(4) 0.0490(3) Uani 1 1 d . . . . .
 O1 O 0.1381(3) 0.3851(2) 0.24694(13) 0.0415(6) Uani 1 1 d . . . . .
 O5 O 0.3264(2) 0.2387(3) 0.24930(13) 0.0443(6) Uani 1 1 d . . . . .
 O8 O 0.9844(2) 0.1902(3) 0.35020(12) 0.0409(6) Uani 1 1 d . . . . .
 O2 O 0.1937(3) 0.4018(2) 0.35980(13) 0.0408(6) Uani 1 1 d . . . . .
 O7 O 0.9402(2) 0.1685(3) 0.23682(12) 0.0375(6) Uani 1 1 d . . . . .
 O3 O 0.1292(3) 1.0198(2) 0.24813(12) 0.0377(6) Uani 1 1 d . . . . .
 O4 O 0.1502(3) 1.0265(2) 0.36157(14) 0.0485(7) Uani 1 1 d . . . . .
 O6 O 0.3594(3) 0.2333(3) 0.36162(14) 0.0513(8) Uani 1 1 d . . . . .
 N1 N 0.1869(3) 0.2236(3) 0.48085(13) 0.0291(5) Uani 1 1 d . . . . .
 N3 N 0.1772(3) 0.1259(3) 0.72835(14) 0.0404(7) Uani 1 1 d . . . . .
 N2 N 0.1310(3) 0.1956(3) 1.12414(13) 0.0349(6) Uani 1 1 d . . . . .
 N4 N 0.1729(4) 0.3077(4) 0.88006(15) 0.0515(9) Uani 1 1 d . . . . .
 C25 C 0.1541(4) 0.1999(5) 0.98636(17) 0.0455(9) Uani 1 1 d . . . . .
 C18 C 0.1889(3) 0.2297(4) 0.62110(16) 0.0375(8) Uani 1 1 d . . . . .
 C14 C 0.6819(4) 0.1523(5) 0.2444(2) 0.0586(13) Uani 1 1 d . . . . .
 H14 H 0.699870 0.112890 0.206208 0.070 Uiso 1 1 calc R U . . .
 C27 C 0.1147(8) 0.2923(7) 1.0875(2) 0.096(3) Uani 1 1 d . U . . .
 H27 H 0.093070 0.359214 1.108705 0.116 Uiso 1 1 calc R U . . .
 C22 C 0.1738(4) 0.1558(4) 0.79520(16) 0.0434(9) Uani 1 1 d . . . . .
 C29 C 0.1671(6) 0.0998(5) 1.0235(2) 0.0680(16) Uani 1 1 d . . . . .
 H29 H 0.184897 0.030066 1.002859 0.082 Uiso 1 1 calc R U . . .
 C16 C 0.2141(4) 0.3338(4) 0.51703(17) 0.0433(9) Uani 1 1 d . . . . .
 H16 H 0.233301 0.408594 0.494366 0.052 Uiso 1 1 calc R U . . .
 C4 C 0.1517(4) 0.7707(3) 0.24390(18) 0.0355(7) Uani 1 1 d . . . . .
 H4 H 0.155440 0.813022 0.203545 0.043 Uiso 1 1 calc R U . B 2
 C20 C 0.1611(4) 0.1162(4) 0.51379(16) 0.0383(8) Uani 1 1 d . . . . .
 H20 H 0.143286 0.039281 0.488727 0.046 Uiso 1 1 calc R U . . .
 C5 C 0.1415(3) 0.8338(3) 0.30387(18) 0.0309(6) Uani 1 1 d . . . . .
 C24 C 0.1653(4) 0.2042(4) 0.91299(17) 0.0456(9) Uani 1 1 d . . . . .
 C6 C 0.1390(4) 0.7700(3) 0.36361(18) 0.0389(8) Uani 1 1 d . . . . .
 C15 C 0.9118(3) 0.1832(3) 0.29517(16) 0.0283(6) Uani 1 1 d . . . . .
 C7 C 0.1446(4) 0.6446(3) 0.36337(18) 0.0410(8) Uani 1 1 d . . . . .
 H7 H 0.141933 0.602736 0.403886 0.049 Uiso 1 1 calc R U . C 1
 C17 C 0.2147(5) 0.3411(4) 0.58655(17) 0.0497(11) Uani 1 1 d . . . . .
 H17 H 0.232107 0.419391 0.610160 0.060 Uiso 1 1 calc R U . . .
 C8 C 0.1395(3) 0.9708(3) 0.30455(17) 0.0296(6) Uani 1 1 d . . . . .
 C19 C 0.1599(4) 0.1149(4) 0.58357(16) 0.0406(8) Uani 1 1 d . . . . .
 H19 H 0.139986 0.038681 0.604888 0.049 Uiso 1 1 calc R U . . .
 C9 C 0.3938(3) 0.2339(3) 0.30422(17) 0.0323(6) Uani 1 1 d . . . . .
 C21 C 0.1862(4) 0.2288(4) 0.69524(16) 0.0398(8) Uani 1 1 d . . . . .
 C10 C 0.5286(3) 0.2235(4) 0.30172(19) 0.0368(7) Uani 1 1 d . . . . .
 C23 C 0.1789(4) 0.2782(4) 0.81293(16) 0.0443(9) Uani 1 1 d . . . . .
 C11 C 0.6253(4) 0.2681(4) 0.3564(2) 0.0429(9) Uani 1 1 d . . . . .
 C13 C 0.7783(3) 0.1966(4) 0.29869(17) 0.0329(7) Uani 1 1 d . . . . .
 C26 C 0.1280(9) 0.2982(7) 1.0197(3) 0.114(3) Uani 1 1 d . U . . .
 H26 H 0.119300 0.369745 0.996541 0.136 Uiso 1 1 calc R U . . .
 C1 C 0.5593(4) 0.1658(6) 0.2461(2) 0.0623(14) Uani 1 1 d . . . . .
 H1 H 0.495911 0.135222 0.208792 0.075 Uiso 1 1 calc R U . A 2
 C28 C 0.1540(6) 0.1008(5) 1.09207(19) 0.0608(13) Uani 1 1 d . . . . .
 H28 H 0.162149 0.030268 1.116292 0.073 Uiso 1 1 calc R U . . .
 C2 C 0.1541(3) 0.5796(3) 0.30370(17) 0.0309(6) Uani 1 1 d . . . . .
 C32 C 0.1634(3) 0.4443(3) 0.30358(17) 0.0300(6) Uani 1 1 d . . . . .
 C3 C 0.1564(4) 0.6446(3) 0.24435(17) 0.0346(7) Uani 1 1 d . . . . .
 C12 C 0.7488(4) 0.2546(4) 0.3551(2) 0.0438(9) Uani 1 1 d . . . . .
 H12 H 0.812333 0.284784 0.392364 0.053 Uiso 1 1 calc R U . D 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Zn2 2.9604(5) . ?
 Zn1 O1 2.026(2) . ?
 Zn1 O5 2.056(2) . ?
 Zn1 O7 2.038(2) 1_455 ?
 Zn1 O3 2.021(2) 1_545 ?
 Zn1 N2 2.024(3) 1_554 ?
 Zn2 O8 2.031(2) 1_455 ?
 Zn2 O2 2.024(2) . ?
 Zn2 O4 2.034(3) 1_545 ?
 Zn2 O6 2.013(3) . ?
 Zn2 N1 2.029(2) . ?
 Cl2A C1 1.837(6) . ?
 Cl1B C4 1.836(5) . ?
 Cl1D C7 1.815(4) . ?
 Cl2C C12 1.794(5) . ?
 Cl1C C6 1.828(5) . ?
 Cl2B C11 1.761(5) . ?
 Cl1A C3 1.818(6) . ?
 S1 C21 1.755(4) . ?
 S1 C23 1.717(4) . ?
 S2 C22 1.719(4) . ?
 S2 C24 1.750(4) . ?
 O1 C32 1.245(4) . ?
 O5 C9 1.233(4) . ?
 O8 C15 1.242(4) . ?
 O2 C32 1.246(4) . ?
 O7 C15 1.253(4) . ?
 O3 C8 1.249(4) . ?
 O4 C8 1.249(4) . ?
 O6 C9 1.243(4) . ?
 N1 C16 1.334(4) . ?
 N1 C20 1.338(5) . ?
 N3 C22 1.364(4) . ?
 N3 C21 1.299(5) . ?
 N2 C27 1.324(6) . ?
 N2 C28 1.297(5) . ?
 N4 C24 1.304(6) . ?
 N4 C23 1.375(4) . ?
 C25 C29 1.351(7) . ?
 C25 C24 1.474(5) . ?
 C25 C26 1.357(7) . ?
 C18 C17 1.392(6) . ?
 C18 C19 1.387(5) . ?
 C18 C21 1.471(4) . ?
 C14 H14 0.9300 . ?
 C14 C13 1.379(5) . ?
 C14 C1 1.379(5) . ?
 C27 H27 0.9300 . ?
 C27 C26 1.369(6) . ?
 C22 C23 1.360(7) . ?
 C29 H29 0.9300 . ?
 C29 C28 1.384(5) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.375(5) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.392(5) . ?
 C4 C3 1.389(5) . ?
 C20 H20 0.9300 . ?
 C20 C19 1.383(4) . ?
 C5 C6 1.382(5) . ?
 C5 C8 1.500(4) . ?
 C6 C7 1.384(5) . ?
 C15 C13 1.503(4) . ?
 C7 H7 0.9300 . ?
 C7 C2 1.395(5) . ?
 C17 H17 0.9300 . ?
 C19 H19 0.9300 . ?
 C9 C10 1.503(4) . ?
 C10 C11 1.386(5) . ?
 C10 C1 1.378(5) . ?
 C11 C12 1.388(5) . ?
 C13 C12 1.386(5) . ?
 C26 H26 0.9300 . ?
 C1 H1 0.9300 . ?
 C28 H28 0.9300 . ?
 C2 C32 1.503(4) . ?
 C2 C3 1.383(5) . ?
 C12 H12 0.9300 . ?

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 Zn2 78.57(7) . . ?
 O1 Zn1 O5 89.88(12) . . ?
 O1 Zn1 O7 85.35(12) . 1_455 ?
 O5 Zn1 Zn2 76.27(7) . . ?
 O7 Zn1 Zn2 85.31(7) 1_455 . ?
 O7 Zn1 O5 161.55(10) 1_455 . ?
 O3 Zn1 Zn2 77.79(7) 1_545 . ?
 O3 Zn1 O1 156.30(10) 1_545 . ?
 O3 Zn1 O5 86.04(12) 1_545 . ?
 O3 Zn1 O7 91.18(11) 1_545 1_455 ?
 O3 Zn1 N2 101.84(11) 1_545 1_554 ?
 N2 Zn1 Zn2 169.98(9) 1_554 . ?
 N2 Zn1 O1 101.72(12) 1_554 . ?
 N2 Zn1 O5 93.71(12) 1_554 . ?
 N2 Zn1 O7 104.71(11) 1_554 1_455 ?
 O8 Zn2 Zn1 73.60(7) 1_455 . ?
 O8 Zn2 O4 87.92(13) 1_455 1_545 ?
 O2 Zn2 Zn1 80.15(7) . . ?
 O2 Zn2 O8 87.01(12) . 1_455 ?
 O2 Zn2 O4 161.21(11) . 1_545 ?
 O2 Zn2 N1 100.14(11) . . ?
 O4 Zn2 Zn1 81.06(8) 1_545 . ?
 O6 Zn2 Zn1 82.15(8) . . ?
 O6 Zn2 O8 155.69(11) . 1_455 ?
 O6 Zn2 O2 90.53(13) . . ?
 O6 Zn2 O4 86.69(14) . 1_545 ?
 O6 Zn2 N1 104.47(11) . . ?
 N1 Zn2 Zn1 173.35(8) . . ?
 N1 Zn2 O8 99.76(10) . 1_455 ?
 N1 Zn2 O4 98.54(11) . 1_545 ?
 C23 S1 C21 87.33(19) . . ?
 C22 S2 C24 87.5(2) . . ?
 C32 O1 Zn1 128.1(2) . . ?
 C9 O5 Zn1 129.5(2) . . ?
 C15 O8 Zn2 135.0(2) . 1_655 ?
 C32 O2 Zn2 125.6(2) . . ?
 C15 O7 Zn1 118.5(2) . 1_655 ?
 C8 O3 Zn1 130.1(2) . 1_565 ?
 C8 O4 Zn2 124.9(2) . 1_565 ?
 C9 O6 Zn2 124.3(2) . . ?
 C16 N1 Zn2 121.4(2) . . ?
 C16 N1 C20 118.6(3) . . ?
 C20 N1 Zn2 120.0(2) . . ?
 C21 N3 C22 107.9(3) . . ?
 C27 N2 Zn1 121.4(3) . 1_556 ?
 C28 N2 Zn1 121.7(3) . 1_556 ?
 C28 N2 C27 116.9(3) . . ?
 C24 N4 C23 107.5(4) . . ?
 C29 C25 C24 122.9(4) . . ?
 C29 C25 C26 116.7(4) . . ?
 C26 C25 C24 120.3(4) . . ?
 C17 C18 C21 122.7(3) . . ?
 C19 C18 C17 118.5(3) . . ?
 C19 C18 C21 118.8(4) . . ?
 C13 C14 H14 119.6 . . ?
 C13 C14 C1 120.9(4) . . ?
 C1 C14 H14 119.6 . . ?
 N2 C27 H27 118.5 . . ?
 N2 C27 C26 123.0(5) . . ?
 C26 C27 H27 118.5 . . ?
 N3 C22 S2 132.2(4) . . ?
 C23 C22 S2 110.0(3) . . ?
 C23 C22 N3 117.7(4) . . ?
 C25 C29 H29 119.9 . . ?
 C25 C29 C28 120.2(4) . . ?
 C28 C29 H29 119.9 . . ?
 N1 C16 H16 118.7 . . ?
 N1 C16 C17 122.5(4) . . ?
 C17 C16 H16 118.7 . . ?
 C5 C4 Cl1B 131.7(3) . . ?
 C5 C4 H4 120.0 . . ?
 C3 C4 Cl1B 108.3(3) . . ?
 C3 C4 H4 120.0 . . ?
 C3 C4 C5 120.0(3) . . ?
 N1 C20 H20 118.7 . . ?
 N1 C20 C19 122.7(3) . . ?
 C19 C20 H20 118.7 . . ?
 C4 C5 C8 120.6(3) . . ?
 C6 C5 C4 119.1(3) . . ?
 C6 C5 C8 120.2(3) . . ?
 N4 C24 S2 117.2(3) . . ?
 N4 C24 C25 122.5(4) . . ?
 C25 C24 S2 120.2(3) . . ?
 C5 C6 Cl1C 133.2(3) . . ?
 C5 C6 C7 120.3(3) . . ?
 C7 C6 Cl1C 106.2(3) . . ?
 O8 C15 O7 126.1(3) . . ?
 O8 C15 C13 117.0(3) . . ?
 O7 C15 C13 116.9(3) . . ?
 C6 C7 Cl1D 111.9(3) . . ?
 C6 C7 H7 119.3 . . ?
 C6 C7 C2 121.5(3) . . ?
 C2 C7 Cl1D 124.8(3) . . ?
 C2 C7 H7 119.3 . . ?
 C18 C17 H17 120.4 . . ?
 C16 C17 C18 119.1(4) . . ?
 C16 C17 H17 120.4 . . ?
 O3 C8 C5 117.2(3) . . ?
 O4 C8 O3 125.7(3) . . ?
 O4 C8 C5 117.1(3) . . ?
 C18 C19 H19 120.7 . . ?
 C20 C19 C18 118.6(4) . . ?
 C20 C19 H19 120.7 . . ?
 O5 C9 O6 126.0(3) . . ?
 O5 C9 C10 117.3(3) . . ?
 O6 C9 C10 116.7(3) . . ?
 N3 C21 S1 117.0(2) . . ?
 N3 C21 C18 122.2(4) . . ?
 C18 C21 S1 120.8(3) . . ?
 C11 C10 C9 120.9(3) . . ?
 C1 C10 C9 121.2(3) . . ?
 C1 C10 C11 117.9(3) . . ?
 N4 C23 S1 132.3(4) . . ?
 C22 C23 S1 110.0(3) . . ?
 C22 C23 N4 117.7(4) . . ?
 C10 C11 Cl2B 125.0(3) . . ?
 C10 C11 C12 121.0(3) . . ?
 C12 C11 Cl2B 113.9(3) . . ?
 C14 C13 C15 119.9(3) . . ?
 C14 C13 C12 118.4(3) . . ?
 C12 C13 C15 121.7(3) . . ?
 C25 C26 C27 120.0(5) . . ?
 C25 C26 H26 120.0 . . ?
 C27 C26 H26 120.0 . . ?
 C14 C1 Cl2A 113.5(3) . . ?
 C14 C1 H1 119.3 . . ?
 C10 C1 Cl2A 123.9(3) . . ?
 C10 C1 C14 121.4(4) . . ?
 C10 C1 H1 119.3 . . ?
 N2 C28 C29 123.1(4) . . ?
 N2 C28 H28 118.5 . . ?
 C29 C28 H28 118.5 . . ?
 C7 C2 C32 121.6(3) . . ?
 C3 C2 C7 117.6(3) . . ?
 C3 C2 C32 120.8(3) . . ?
 O1 C32 O2 126.3(3) . . ?
 O1 C32 C2 116.3(3) . . ?
 O2 C32 C2 117.3(3) . . ?
 C4 C3 Cl1A 108.0(3) . . ?
 C2 C3 Cl1A 130.2(3) . . ?
 C2 C3 C4 121.6(3) . . ?
 Cl2C C12 H12 5.9 . . ?
 C11 C12 Cl2C 114.3(3) . . ?
 C11 C12 H12 119.8 . . ?
 C13 C12 Cl2C 125.1(3) . . ?
 C13 C12 C11 120.5(3) . . ?
 C13 C12 H12 119.8 . . ?

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 C32 O2 2.9(6) . . . . ?
 Zn1 O1 C32 C2 -176.1(2) . . . . ?
 Zn1 O5 C9 O6 -18.1(6) . . . . ?
 Zn1 O5 C9 C10 159.7(3) . . . . ?
 Zn1 O7 C15 O8 -15.8(5) 1_655 . . . ?
 Zn1 O7 C15 C13 162.7(2) 1_655 . . . ?
 Zn1 O3 C8 O4 1.5(6) 1_565 . . . ?
 Zn1 O3 C8 C5 -177.3(2) 1_565 . . . ?
 Zn1 N2 C27 C26 173.1(7) 1_556 . . . ?
 Zn1 N2 C28 C29 -174.0(5) 1_556 . . . ?
 Zn2 O8 C15 O7 14.1(6) 1_655 . . . ?
 Zn2 O8 C15 C13 -164.4(3) 1_655 . . . ?
 Zn2 O2 C32 O1 -12.8(5) . . . . ?
 Zn2 O2 C32 C2 166.2(2) . . . . ?
 Zn2 O4 C8 O3 -8.4(6) 1_565 . . . ?
 Zn2 O4 C8 C5 170.4(2) 1_565 . . . ?
 Zn2 O6 C9 O5 8.5(6) . . . . ?
 Zn2 O6 C9 C10 -169.2(3) . . . . ?
 Zn2 N1 C16 C17 176.4(3) . . . . ?
 Zn2 N1 C20 C19 -176.6(3) . . . . ?
 Cl1B C4 C5 C6 -178.9(4) . . . . ?
 Cl1B C4 C5 C8 -1.7(6) . . . . ?
 Cl1B C4 C3 Cl1A -6.4(5) . . . . ?
 Cl1B C4 C3 C2 178.7(4) . . . . ?
 Cl1D C7 C2 C32 -18.5(6) . . . . ?
 Cl1D C7 C2 C3 162.3(4) . . . . ?
 Cl1C C6 C7 Cl1D 21.8(5) . . . . ?
 Cl1C C6 C7 C2 -173.2(4) . . . . ?
 Cl2B C11 C12 C13 -176.2(4) . . . . ?
 S2 C22 C23 S1 -179.5(2) . . . . ?
 S2 C22 C23 N4 -0.3(5) . . . . ?
 O5 C9 C10 C11 153.4(4) . . . . ?
 O5 C9 C10 C1 -28.7(6) . . . . ?
 O8 C15 C13 C14 -160.1(4) . . . . ?
 O8 C15 C13 C12 21.0(5) . . . . ?
 O7 C15 C13 C14 21.3(6) . . . . ?
 O7 C15 C13 C12 -157.7(4) . . . . ?
 O6 C9 C10 C11 -28.6(6) . . . . ?
 O6 C9 C10 C1 149.3(5) . . . . ?
 N1 C16 C17 C18 1.5(7) . . . . ?
 N1 C20 C19 C18 -1.2(6) . . . . ?
 N3 C22 C23 S1 -0.4(5) . . . . ?
 N3 C22 C23 N4 178.8(4) . . . . ?
 N2 C27 C26 C25 2.8(14) . . . . ?
 C25 C29 C28 N2 -1.0(9) . . . . ?
 C14 C13 C12 Cl2C 176.7(5) . . . . ?
 C14 C13 C12 C11 -0.3(7) . . . . ?
 C27 N2 C28 C29 2.8(9) . . . . ?
 C22 S2 C24 N4 1.0(4) . . . . ?
 C22 S2 C24 C25 178.2(4) . . . . ?
 C22 N3 C21 S1 -0.5(4) . . . . ?
 C22 N3 C21 C18 -178.5(3) . . . . ?
 C29 C25 C24 S2 14.0(6) . . . . ?
 C29 C25 C24 N4 -168.9(5) . . . . ?
 C29 C25 C26 C27 -0.8(12) . . . . ?
 C16 N1 C20 C19 0.8(6) . . . . ?
 C4 C5 C6 Cl1C 170.9(4) . . . . ?
 C4 C5 C6 C7 -1.0(6) . . . . ?
 C4 C5 C8 O3 9.7(5) . . . . ?
 C4 C5 C8 O4 -169.2(4) . . . . ?
 C20 N1 C16 C17 -0.9(6) . . . . ?
 C5 C4 C3 Cl1A 173.4(4) . . . . ?
 C5 C4 C3 C2 -1.5(6) . . . . ?
 C5 C6 C7 Cl1D -164.3(4) . . . . ?
 C5 C6 C7 C2 0.7(6) . . . . ?
 C24 S2 C22 N3 -179.3(4) . . . . ?
 C24 S2 C22 C23 -0.3(3) . . . . ?
 C24 N4 C23 S1 180.0(4) . . . . ?
 C24 N4 C23 C22 1.0(6) . . . . ?
 C24 C25 C29 C28 -179.3(5) . . . . ?
 C24 C25 C26 C27 178.4(7) . . . . ?
 C6 C5 C8 O3 -173.2(3) . . . . ?
 C6 C5 C8 O4 7.9(5) . . . . ?
 C6 C7 C2 C32 178.5(4) . . . . ?
 C6 C7 C2 C3 -0.7(6) . . . . ?
 C15 C13 C12 Cl2C -4.3(6) . . . . ?
 C15 C13 C12 C11 178.7(4) . . . . ?
 C7 C2 C32 O1 162.0(4) . . . . ?
 C7 C2 C32 O2 -17.1(5) . . . . ?
 C7 C2 C3 Cl1A -172.5(4) . . . . ?
 C7 C2 C3 C4 1.1(6) . . . . ?
 C17 C18 C19 C20 1.7(6) . . . . ?
 C17 C18 C21 S1 10.4(5) . . . . ?
 C17 C18 C21 N3 -171.7(4) . . . . ?
 C8 C5 C6 Cl1C -6.3(7) . . . . ?
 C8 C5 C6 C7 -178.2(4) . . . . ?
 C19 C18 C17 C16 -1.8(6) . . . . ?
 C19 C18 C21 S1 -167.0(3) . . . . ?
 C19 C18 C21 N3 10.9(6) . . . . ?
 C9 C10 C11 Cl2B -6.1(7) . . . . ?
 C9 C10 C11 C12 177.8(4) . . . . ?
 C9 C10 C1 Cl2A -11.3(8) . . . . ?
 C9 C10 C1 C14 -177.9(5) . . . . ?
 C21 S1 C23 N4 -178.9(4) . . . . ?
 C21 S1 C23 C22 0.1(3) . . . . ?
 C21 N3 C22 S2 179.5(3) . . . . ?
 C21 N3 C22 C23 0.6(5) . . . . ?
 C21 C18 C17 C16 -179.3(4) . . . . ?
 C21 C18 C19 C20 179.3(4) . . . . ?
 C10 C11 C12 Cl2C -177.0(4) . . . . ?
 C10 C11 C12 C13 0.3(7) . . . . ?
 C23 S1 C21 N3 0.3(3) . . . . ?
 C23 S1 C21 C18 178.3(3) . . . . ?
 C23 N4 C24 S2 -1.3(5) . . . . ?
 C23 N4 C24 C25 -178.4(4) . . . . ?
 C11 C10 C1 Cl2A 166.6(5) . . . . ?
 C11 C10 C1 C14 0.1(8) . . . . ?
 C13 C14 C1 Cl2A -168.0(5) . . . . ?
 C13 C14 C1 C10 -0.1(9) . . . . ?
 C26 C25 C29 C28 -0.1(9) . . . . ?
 C26 C25 C24 S2 -165.2(6) . . . . ?
 C26 C25 C24 N4 11.9(8) . . . . ?
 C1 C14 C13 C15 -178.8(5) . . . . ?
 C1 C14 C13 C12 0.2(8) . . . . ?
 C1 C10 C11 Cl2B 175.9(5) . . . . ?
 C1 C10 C11 C12 -0.2(7) . . . . ?
 C28 N2 C27 C26 -3.7(11) . . . . ?
 C32 C2 C3 Cl1A 8.3(6) . . . . ?
 C32 C2 C3 C4 -178.1(3) . . . . ?
 C3 C4 C5 C6 1.4(6) . . . . ?
 C3 C4 C5 C8 178.6(3) . . . . ?
 C3 C2 C32 O1 -18.9(5) . . . . ?
 C3 C2 C32 O2 162.0(3) . . . . ?

_smtbx_masks_special_details       ?
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 -0.486 -0.372 -0.958 803.9 220.8 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
