# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21onc_a
_database_code_depnum_ccdc_archive 'CCDC 2061649'
loop_
_audit_author_name
_audit_author_address
'Patrick W. Doheny'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        BPPFTzTz
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H14 F2 N4 S2'
_chemical_formula_weight         484.53

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.130(5)
_cell_length_b                   3.7590(8)
_cell_length_c                   11.591(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.34(3)
_cell_angle_gamma                90
_cell_volume                     1023.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.011
_exptl_crystal_size_min          0.007
_exptl_absorpt_coefficient_mu    0.304
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6568
_diffrn_reflns_av_unetI/netI     0.3932
_diffrn_reflns_av_R_equivalents  0.4916
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         0.867
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_full        20.814
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             1064
_reflns_number_gt                419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXle-Rev915 (Hübschle et al., 2008)'
_computing_publication_material  'ShelXle-Rev915 (Hübschle et al., 2008)'
_refine_special_details          
;

The fluorine atom was found to be disordered across two positions with the
occupancies refined competitively and converging to a ratio of 0.52 : 0.48.
The associated hydrogen atoms were also refined at these occupanices.  

Enhanced rigid bond restrains were applied to all non-hydrogen atoms.

A resolution limit of 1.0 was imposed on the data due to weak diffraction 
beyond this point. 
;
_vrf_RINTA01_p21onc_a            
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Poor crystal quality and weak diffraction has resulted in poor data
quality with is reflected in the Rint value.
;
_vrf_THETM01_p21onc_a            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction limit for this crystal was 1.0 \%A, 
so the dataset was truncated at this value.
;
_vrf_PLAT020_p21onc_a            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.492 Report
RESPONSE: Poor crystal quality and weak diffraction has resulted in poor data
quality with is reflected in the Rint value.
;
_vrf_PLAT058_p21onc_a            
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: This value is not reported by XDS.
;
_vrf_PLAT059_p21onc_a            
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: This value is not reported by XDS.
;
_vrf_PLAT084_p21onc_a            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Poor crystal quality and weak diffraction has resulted in poor data
quality with is reflected in the wR2 value.
;
_vrf_PLAT184_p21onc_a            
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: This value is not reported by XDS.
;
_vrf_PLAT185_p21onc_a            
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: This value is not reported by XDS.
;
_vrf_PLAT026_p21onc_a            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE: Very weak diffraction has limited the number of unique reflections
collected.
;
_vrf_PLAT082_p21onc_a            
;
PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: Weak diffraction and poor crystal and data quality has resulted in
a high R1 value.
;
_vrf_PLAT088_p21onc_a            
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.49 Note  
RESPONSE: Poor data quality reflects the low Data / Parameter ratio.
;
_vrf_PLAT911_p21onc_a            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.500          7 Report
RESPONSE: Data collection was constrained to a single theta rotation
due to the geometry of the MX2 goniometer leading to missing 
reflections. 
;
_vrf_PLAT340_p21onc_a            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02692 Ang.  
RESPONSE: The crystal quality has resulted in poorer indicators 
of data quality, in this case the C-C bond precision.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1736P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1064
_refine_ls_number_parameters     164
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.2435
_refine_ls_R_factor_gt           0.1896
_refine_ls_wR_factor_ref         0.4737
_refine_ls_wR_factor_gt          0.4316
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.54484(19) 0.3451(14) 0.3769(5) 0.098(2) Uani 1 1 d . . . . .
N1 N 0.4322(6) 0.373(4) 0.3964(14) 0.106(5) Uani 1 1 d . . . . .
N2 N 0.0409(6) 0.537(5) 0.3911(14) 0.103(5) Uani 1 1 d . . . . .
C1 C 0.4916(7) 0.430(5) 0.4436(15) 0.080(5) Uani 1 1 d . . . . .
C2 C 0.4091(7) 0.519(5) 0.4883(16) 0.089(5) Uani 1 1 d . . . . .
C3 C 0.3445(7) 0.502(4) 0.4791(16) 0.079(4) Uani 1 1 d . . . . .
C4 C 0.3105(7) 0.347(5) 0.3758(18) 0.102(6) Uani 1 1 d . . . . .
H4 H 0.326603 0.235974 0.317615 0.122 Uiso 1 1 calc R U . . .
C5 C 0.2524(8) 0.368(6) 0.3643(19) 0.102(6) Uani 1 1 d . . . . .
H5 H 0.228934 0.284841 0.291938 0.122 Uiso 0.52(2) 1 calc R U P A 2
C6 C 0.3210(7) 0.638(5) 0.5666(17) 0.096(6) Uani 1 1 d . . . . .
H6 H 0.344859 0.734685 0.636374 0.115 Uiso 1 1 calc R U . . .
C7 C 0.2611(8) 0.634(5) 0.5530(18) 0.092(5) Uani 1 1 d . . . . .
H7 H 0.244307 0.722519 0.613753 0.110 Uiso 0.48(2) 1 calc R U P A 1
C8 C 0.2262(7) 0.492(5) 0.4451(17) 0.090(5) Uani 1 1 d . . . . .
C9 C 0.1626(7) 0.516(5) 0.4289(17) 0.095(5) Uani 1 1 d . . . . .
C10 C 0.1291(7) 0.618(5) 0.3229(16) 0.092(5) Uani 1 1 d . . . . .
H10 H 0.146053 0.678594 0.259276 0.111 Uiso 1 1 calc R U . . .
C11 C 0.0725(8) 0.632(6) 0.3079(19) 0.114(7) Uani 1 1 d . . . . .
H11 H 0.051392 0.714003 0.233093 0.137 Uiso 1 1 calc R U . . .
C12 C 0.1356(7) 0.393(5) 0.5119(17) 0.095(6) Uani 1 1 d . . . . .
H12 H 0.157238 0.290515 0.583000 0.115 Uiso 1 1 calc R U . . .
C13 C 0.0741(7) 0.417(5) 0.4934(18) 0.099(6) Uani 1 1 d . . . . .
H13 H 0.056759 0.345403 0.555387 0.119 Uiso 1 1 calc R U . . .
F1A F 0.2212(8) 0.241(5) 0.2613(17) 0.088(7) Uani 0.48(2) 1 d . . P A 1
F1B F 0.2415(8) 0.760(5) 0.6364(19) 0.100(7) Uani 0.52(2) 1 d . . P A 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
S1 C1 1.676(18) . ?
S1 C2 1.771(17) 3_666 ?
N1 C2 1.42(2) . ?
N1 C1 1.43(2) . ?
N2 C13 1.35(2) . ?
N2 C11 1.40(2) . ?
C1 C1 1.38(3) 3_666 ?
C2 C3 1.54(2) . ?
C2 S1 1.771(17) 3_666 ?
C3 C6 1.37(2) . ?
C3 C4 1.41(2) . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C5 C8 1.33(2) . ?
C5 F1A 1.34(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.42(2) . ?
C6 H6 0.9500 . ?
C7 F1B 1.26(2) . ?
C7 C8 1.44(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.50(2) . ?
C9 C10 1.36(2) . ?
C9 C12 1.36(2) . ?
C10 C11 1.34(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.45(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

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
C1 S1 C2 86.0(8) . 3_666 ?
C2 N1 C1 100.8(14) . . ?
C13 N2 C11 112.5(16) . . ?
C1 C1 N1 118(2) 3_666 . ?
C1 C1 S1 114.8(18) 3_666 . ?
N1 C1 S1 127.2(13) . . ?
N1 C2 C3 119.9(15) . . ?
N1 C2 S1 119.9(11) . 3_666 ?
C3 C2 S1 119.5(14) . 3_666 ?
C6 C3 C4 121.5(16) . . ?
C6 C3 C2 121.2(16) . . ?
C4 C3 C2 117.3(17) . . ?
C5 C4 C3 116.0(19) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
C8 C5 F1A 119.4(18) . . ?
C8 C5 C4 126.1(18) . . ?
F1A C5 C4 115(2) . . ?
C8 C5 H5 116.9 . . ?
C4 C5 H5 116.9 . . ?
C3 C6 C7 119.9(17) . . ?
C3 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
F1B C7 C6 117.5(18) . . ?
F1B C7 C8 123.9(19) . . ?
C6 C7 C8 118.6(19) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C5 C8 C7 117.6(17) . . ?
C5 C8 C9 124.8(17) . . ?
C7 C8 C9 117.5(17) . . ?
C10 C9 C12 116.9(18) . . ?
C10 C9 C8 120.3(19) . . ?
C12 C9 C8 122.2(18) . . ?
C11 C10 C9 120(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 N2 126.8(19) . . ?
C10 C11 H11 116.6 . . ?
N2 C11 H11 116.6 . . ?
C9 C12 C13 121.0(19) . . ?
C9 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N2 C13 C12 122.0(19) . . ?
N2 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?

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
C2 N1 C1 C1 4(3) . . . 3_666 ?
C2 N1 C1 S1 -175.5(15) . . . . ?
C2 S1 C1 C1 4(2) 3_666 . . 3_666 ?
C2 S1 C1 N1 -176.6(18) 3_666 . . . ?
C1 N1 C2 C3 -177.1(16) . . . . ?
C1 N1 C2 S1 -7(2) . . . 3_666 ?
N1 C2 C3 C6 179.4(17) . . . . ?
S1 C2 C3 C6 10(2) 3_666 . . . ?
N1 C2 C3 C4 -2(3) . . . . ?
S1 C2 C3 C4 -171.7(14) 3_666 . . . ?
C6 C3 C4 C5 5(3) . . . . ?
C2 C3 C4 C5 -173.6(17) . . . . ?
C3 C4 C5 C8 -6(3) . . . . ?
C3 C4 C5 F1A 175.4(18) . . . . ?
C4 C3 C6 C7 -2(3) . . . . ?
C2 C3 C6 C7 176.9(16) . . . . ?
C3 C6 C7 F1B 179.6(19) . . . . ?
C3 C6 C7 C8 -1(3) . . . . ?
F1A C5 C8 C7 -178.4(19) . . . . ?
C4 C5 C8 C7 3(3) . . . . ?
F1A C5 C8 C9 -2(3) . . . . ?
C4 C5 C8 C9 179(2) . . . . ?
F1B C7 C8 C5 180(2) . . . . ?
C6 C7 C8 C5 1(3) . . . . ?
F1B C7 C8 C9 4(3) . . . . ?
C6 C7 C8 C9 -175.5(17) . . . . ?
C5 C8 C9 C10 -40(3) . . . . ?
C7 C8 C9 C10 137(2) . . . . ?
C5 C8 C9 C12 131(2) . . . . ?
C7 C8 C9 C12 -53(3) . . . . ?
C12 C9 C10 C11 7(3) . . . . ?
C8 C9 C10 C11 178.6(18) . . . . ?
C9 C10 C11 N2 -3(3) . . . . ?
C13 N2 C11 C10 -1(3) . . . . ?
C10 C9 C12 C13 -8(3) . . . . ?
C8 C9 C12 C13 -179.4(16) . . . . ?
C11 N2 C13 C12 0(3) . . . . ?
C9 C12 C13 N2 5(3) . . . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.103

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnFTzTz_sq
_database_code_depnum_ccdc_archive 'CCDC 2061651'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;The University of Melbourne
Australia
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-02-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ZnFTzTz
_chemical_formula_moiety         'C32 H16 F2 N4 O4 S3 Zn, 1[C3H7NO], 1[C3H7NO]'
_chemical_formula_sum            'C38 H30 F2 N6 O6 S3 Zn'
_chemical_formula_weight         866.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H14 N4 O4 F2 S2 Zn1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   26.0566(2)
_cell_length_b                   18.5354(2)
_cell_length_c                   15.67380(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7569.97(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17473
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.2960
_cell_measurement_theta_min      2.9040
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    3.011
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0317
0 -1 0 0.0317
-2 -3 -5 0.0610
2 3 5 0.0610
-5 0 1 0.1073
5 0 -1 0.0993
-5 1 2 0.0784
-2 2 5 0.0518
16 3 1 0.1002
8 -4 -8 0.0968

_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 0.9991 -0.0022 -0.0364 0.0703 0.0251
-0.0002 -0.9991 0.0022 0.0364 -0.0703 -0.0251
-1.9948 -3.0079 -4.9893 0.4328 0.0572 -0.3557
1.9948 3.0079 4.9893 -0.4328 -0.0572 0.3557
-5.0020 0.0032 0.9990 -0.2125 -0.0292 -0.2258
5.0020 -0.0032 -0.9990 0.2125 0.0292 0.2258
-5.0030 1.0045 1.9959 -0.3246 -0.0107 -0.1655
-2.0060 2.0096 4.9913 -0.5059 -0.1094 0.1218
16.0019 2.9962 0.9932 0.2530 0.0868 0.9457
8.0102 -4.0156 -7.9842 0.9699 0.0971 0.0355

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.991
_diffrn_reflns_theta_min         2.926
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5861
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  15.00   1.00    7.50    --  -39.58  57.00-180.00   83
  2  ω    -86.00 -51.00   1.00    7.50    --  -39.58 178.00  90.00   35
  3  ω   -115.00 -16.00   1.00    7.50    --  -39.58 -38.00-120.00   99
  4  ω   -114.00 -10.00   1.00    7.50    --  -39.58 -57.00   0.00  104
  5  ω     85.00 128.00   1.00    7.50    --   39.58-178.00   0.00   43
  6  ω    101.00 130.00   1.00    7.50    --   39.58 178.00 120.00   29
  7  ω    -31.00  19.00   1.00    7.50    --   39.58 -38.00  60.00   50
  8  ω     38.00  64.00   1.00   30.00    --  108.86 -37.00  93.00   26
  9  ω     91.00 174.00   1.00   30.00    --  108.86  45.00-180.00   83
 10  ω     36.00 143.00   1.00   30.00    --  108.86 -77.00  60.00  107
 11  ω     35.00 120.00   1.00   30.00    --  108.86 -30.00   0.00   85
 12  ω     90.00 135.00   1.00   30.00    --  108.86  61.00 -30.00   45
 13  ω     31.00 109.00   1.00   30.00    --  108.86 -95.00-150.00   78
 14  ω     95.00 127.00   1.00   30.00    --  108.86 -37.00  93.00   32
 15  ω     34.00  85.00   1.00   30.00    --  108.86 -45.00-120.00   51
 16  ω     38.00 119.00   1.00   30.00    --  108.86-125.00  60.00   81
 17  ω     94.00 119.00   1.00   30.00    --  108.86-125.00 150.00   25
 18  ω     63.00 175.00   1.00   30.00    --  108.86  15.00 -60.00  112
 19  ω     30.00 140.00   1.00   30.00    --  108.86 -77.00-120.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0273573000
_diffrn_orient_matrix_UB_12      -0.0366091000
_diffrn_orient_matrix_UB_13      -0.0756228000
_diffrn_orient_matrix_UB_21      -0.0045009000
_diffrn_orient_matrix_UB_22      0.0702482000
_diffrn_orient_matrix_UB_23      -0.0520102000
_diffrn_orient_matrix_UB_31      0.0521932000
_diffrn_orient_matrix_UB_32      0.0251915000
_diffrn_orient_matrix_UB_33      0.0352446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6635
_reflns_number_total             7625
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.030
_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)+(0.1368P)²+16.9300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2099
_refine_special_details          
;
Channels containing disordered and only partially 
resolved dimethylformamide solvate molecules were 
accommodated in the refinement model with the use 
of SQUEEZE; Spek, A.L. (2015). Acta Cryst. C71, 9-19. These solvent molecules were included in the formula and calculation of derived parameters

Fluorine atoms F1 and F2 were found to be disordered over two orientations with the occupancies of both competitively refined and converged to a ratio of 0.71 and 0.29 for F1 and 0.62 and 0.38 for F2 respectively. The bond lengths of the disordered components were restrained to be approximately equal.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F1-C15 \\sim F1A-C13
 with sigma of 0.02
 F2-C24 \\sim F2A-C26
 with sigma of 0.02
3. Others
 Sof(H15)=Sof(F1A)=1-FVAR(1)
 Sof(F1)=Sof(H13)=FVAR(1)
 Sof(H24)=Sof(F2A)=1-FVAR(2)
 Sof(H26)=Sof(F2)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C15(H15), C31(H31), C32(H32), C9(H9), C26(H26), C7(H7), C4(H4),
 C16(H16), C3(H3), C10(H10), C8(H8), C24(H24), C23(H23), C29(H29), C13(H13),
 C30(H30), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.98817(2) 0.43928(3) 0.60637(3) 0.02653(18) Uani 1 1 d . . . . .
S1 S 0.99891(3) 0.30849(4) 0.26430(5) 0.0236(2) Uani 1 1 d . . . . .
S2 S 0.53706(3) 0.51052(5) 0.63054(6) 0.0298(2) Uani 1 1 d . . . . .
S3 S 0.43918(3) 0.35282(5) 0.54492(6) 0.0312(2) Uani 1 1 d . . . . .
O3 O 1.01148(9) 0.45250(13) 0.34374(17) 0.0245(5) Uani 1 1 d . . . . .
O4 O 0.98787(9) 0.42054(14) 0.47427(16) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.98165(10) 0.09928(13) 0.23867(16) 0.0266(5) Uani 1 1 d . . . . .
O1 O 0.99242(11) 0.18365(14) 0.14067(17) 0.0297(6) Uani 1 1 d . . . . .
N4 N 0.07479(11) 0.43813(15) 0.60312(18) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.54472(11) 0.38275(19) 0.55627(19) 0.0293(7) Uani 1 1 d . . . . .
N1 N 0.90155(11) 0.44174(16) 0.59695(18) 0.0228(6) Uani 1 1 d . . . . .
N3 N 0.43141(12) 0.4803(2) 0.6173(2) 0.0311(7) Uani 1 1 d . . . . .
F1 F 0.73043(12) 0.56376(17) 0.6444(3) 0.0397(10) Uani 0.713(7) 1 d D . P A 1
C6 C 0.99761(12) 0.40633(17) 0.3980(2) 0.0185(6) Uani 1 1 d . . . . .
C25 C 0.32324(14) 0.4890(2) 0.6152(2) 0.0265(7) Uani 1 1 d . . . . .
H25 H 0.342718 0.529968 0.631978 0.032 Uiso 1 1 calc R U . . .
C22 C 0.34784(13) 0.4264(2) 0.5880(2) 0.0266(7) Uani 1 1 d . . . . .
C17 C 0.62827(14) 0.4413(2) 0.5855(2) 0.0265(7) Uani 1 1 d . . . . .
C21 C 0.40462(13) 0.4260(2) 0.5870(2) 0.0255(7) Uani 1 1 d . . . . .
C15 C 0.70749(14) 0.5012(2) 0.6157(2) 0.0284(8) Uani 1 1 d D . . . .
H15 H 0.724688 0.543055 0.635998 0.034 Uiso 0.287(7) 1 calc R U P A 2
C31 C 0.15664(13) 0.4772(2) 0.6571(2) 0.0261(7) Uani 1 1 d . . . . .
H31 H 0.174959 0.505853 0.697082 0.031 Uiso 1 1 calc R U . . .
C27 C 0.23991(14) 0.4322(2) 0.5943(2) 0.0255(7) Uani 1 1 d . . . . .
C1 C 0.98717(13) 0.16483(19) 0.2169(2) 0.0232(7) Uani 1 1 d . . . . .
C5 C 0.99204(12) 0.33017(18) 0.3700(2) 0.0199(6) Uani 1 1 d . . . . .
C11 C 0.79355(14) 0.4431(2) 0.5919(2) 0.0262(7) Uani 1 1 d . . . . .
C12 C 0.73674(13) 0.4426(2) 0.5890(2) 0.0262(7) Uani 1 1 d . . . . .
C32 C 0.10341(13) 0.47691(19) 0.6569(2) 0.0247(7) Uani 1 1 d . . . . .
H32 H 0.086211 0.506177 0.697582 0.030 Uiso 1 1 calc R U . . .
C18 C 0.57193(14) 0.4391(2) 0.5858(2) 0.0254(7) Uani 1 1 d . . . . .
C28 C 0.18300(13) 0.43491(19) 0.5976(2) 0.0239(7) Uani 1 1 d . . . . .
C9 C 0.87395(14) 0.4749(2) 0.6575(2) 0.0272(7) Uani 1 1 d . . . . .
H9 H 0.891644 0.498114 0.702827 0.033 Uiso 1 1 calc R U . . .
C26 C 0.27016(14) 0.4910(2) 0.6177(2) 0.0256(7) Uani 1 1 d D . . . .
H26 H 0.253725 0.534091 0.635979 0.031 Uiso 0.377(7) 1 calc R U P B 1
C7 C 0.87560(14) 0.4086(2) 0.5343(2) 0.0274(7) Uani 1 1 d . . . . .
H7 H 0.894598 0.384627 0.491050 0.033 Uiso 1 1 calc R U . . .
C4 C 0.98039(15) 0.27174(19) 0.4193(2) 0.0257(7) Uani 1 1 d . . . . .
H4 H 0.974996 0.273961 0.479228 0.031 Uiso 1 1 calc R U . . .
C16 C 0.65488(14) 0.5012(2) 0.6140(2) 0.0283(8) Uani 1 1 d . . . . .
H16 H 0.636556 0.542597 0.632595 0.034 Uiso 1 1 calc R U . . .
C3 C 0.97731(15) 0.20809(19) 0.3713(2) 0.0279(7) Uani 1 1 d . . . . .
H3 H 0.969540 0.162198 0.395044 0.034 Uiso 1 1 calc R U . . .
C10 C 0.82110(14) 0.4768(2) 0.6571(2) 0.0287(8) Uani 1 1 d . . . . .
H10 H 0.803289 0.501101 0.701471 0.034 Uiso 1 1 calc R U . . .
C8 C 0.82246(14) 0.4075(2) 0.5295(2) 0.0296(8) Uani 1 1 d . . . . .
H8 H 0.805819 0.382696 0.484189 0.036 Uiso 1 1 calc R U . . .
C19 C 0.49443(13) 0.3992(2) 0.5687(2) 0.0271(7) Uani 1 1 d . . . . .
C24 C 0.26579(14) 0.3707(2) 0.5671(3) 0.0296(8) Uani 1 1 d D . . . .
H24 H 0.246401 0.329706 0.550132 0.036 Uiso 0.623(7) 1 calc R U P B 2
C23 C 0.31900(15) 0.3672(2) 0.5638(3) 0.0313(8) Uani 1 1 d . . . . .
H23 H 0.335511 0.324308 0.545072 0.038 Uiso 1 1 calc R U . . .
C29 C 0.15302(14) 0.3947(2) 0.5408(2) 0.0296(8) Uani 1 1 d . . . . .
H29 H 0.168998 0.365666 0.498525 0.036 Uiso 1 1 calc R U . . .
C13 C 0.70949(14) 0.3830(2) 0.5586(3) 0.0310(8) Uani 1 1 d D . . . .
H13 H 0.727971 0.342215 0.538464 0.037 Uiso 0.713(7) 1 calc R U P A 1
C2 C 0.98683(14) 0.21953(19) 0.2856(2) 0.0243(7) Uani 1 1 d . . . . .
C30 C 0.10041(14) 0.3972(2) 0.5464(2) 0.0279(7) Uani 1 1 d . . . . .
H30 H 0.081017 0.368368 0.508076 0.033 Uiso 1 1 calc R U . . .
C20 C 0.48223(14) 0.4642(2) 0.6065(2) 0.0269(7) Uani 1 1 d . . . . .
C14 C 0.65628(14) 0.3815(2) 0.5571(2) 0.0312(8) Uani 1 1 d . . . . .
H14 H 0.638837 0.339903 0.536684 0.037 Uiso 1 1 calc R U . . .
F2 F 0.2417(2) 0.3071(3) 0.5474(5) 0.041(2) Uani 0.377(7) 1 d D . P B 1
F1A F 0.7319(3) 0.3158(5) 0.5399(7) 0.052(3) Uani 0.287(7) 1 d D . P A 2
F2A F 0.24988(14) 0.55464(19) 0.6445(3) 0.0360(11) Uani 0.623(7) 1 d D . P B 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 O3 2.153(2) 5_766 ?
Zn1 O4 2.099(3) . ?
Zn1 O2 2.200(3) 7_566 ?
Zn1 O1 2.344(3) 7_566 ?
Zn1 N4 2.258(3) 1_655 ?
Zn1 N1 2.262(3) . ?
S1 C5 1.714(3) . ?
S1 C2 1.712(4) . ?
S2 C18 1.752(4) . ?
S2 C20 1.709(4) . ?
S3 C21 1.756(4) . ?
S3 C19 1.718(4) . ?
O3 C6 1.259(4) . ?
O4 C6 1.251(4) . ?
O2 C1 1.270(4) . ?
O1 C1 1.253(5) . ?
N4 C32 1.335(5) . ?
N4 C30 1.346(5) . ?
N2 C18 1.344(5) . ?
N2 C19 1.359(5) . ?
N1 C9 1.340(5) . ?
N1 C7 1.341(5) . ?
N3 C21 1.314(5) . ?
N3 C20 1.368(5) . ?
F1 C15 1.379(5) . ?
C6 C5 1.485(4) . ?
C25 H25 0.9500 . ?
C25 C22 1.393(5) . ?
C25 C26 1.384(5) . ?
C22 C21 1.480(5) . ?
C22 C23 1.383(5) . ?
C17 C18 1.469(5) . ?
C17 C16 1.382(5) . ?
C17 C14 1.401(5) . ?
C15 H15 0.9500 . ?
C15 C12 1.392(5) . ?
C15 C16 1.371(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(5) . ?
C31 C28 1.398(5) . ?
C27 C28 1.485(5) . ?
C27 C26 1.394(5) . ?
C27 C24 1.392(5) . ?
C1 C2 1.479(5) . ?
C5 C4 1.365(5) . ?
C11 C12 1.481(5) . ?
C11 C10 1.396(5) . ?
C11 C8 1.400(5) . ?
C12 C13 1.398(5) . ?
C32 H32 0.9500 . ?
C28 C29 1.399(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(5) . ?
C26 H26 0.9500 . ?
C26 F2A 1.359(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.402(5) . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.382(5) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C19 C20 1.379(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(5) . ?
C24 F2 1.370(6) . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.374(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C13 F1A 1.407(8) . ?
C30 H30 0.9500 . ?
C14 H14 0.9500 . ?

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
O3 Zn1 O2 87.75(10) 5_766 7_566 ?
O3 Zn1 O1 145.32(10) 5_766 7_566 ?
O3 Zn1 N4 90.74(10) 5_766 1_655 ?
O3 Zn1 N1 90.52(10) 5_766 . ?
O4 Zn1 O3 120.82(10) . 5_766 ?
O4 Zn1 O2 151.11(10) . 7_566 ?
O4 Zn1 O1 93.76(10) . 7_566 ?
O4 Zn1 N4 88.85(10) . 1_655 ?
O4 Zn1 N1 86.29(10) . . ?
O2 Zn1 O1 58.10(9) 7_566 7_566 ?
O2 Zn1 N4 95.48(10) 7_566 1_655 ?
O2 Zn1 N1 89.48(10) 7_566 . ?
N4 Zn1 O1 87.07(10) 1_655 7_566 ?
N4 Zn1 N1 174.93(11) 1_655 . ?
N1 Zn1 O1 94.68(10) . 7_566 ?
C2 S1 C5 91.03(16) . . ?
C20 S2 C18 88.02(18) . . ?
C19 S3 C21 87.81(18) . . ?
C6 O3 Zn1 112.9(2) . 5_766 ?
C6 O4 Zn1 167.7(2) . . ?
C1 O2 Zn1 92.8(2) . 7_565 ?
C1 O1 Zn1 86.7(2) . 7_565 ?
C32 N4 Zn1 122.6(2) . 1_455 ?
C32 N4 C30 116.3(3) . . ?
C30 N4 Zn1 121.1(2) . 1_455 ?
C18 N2 C19 106.5(3) . . ?
C9 N1 Zn1 119.9(2) . . ?
C9 N1 C7 117.3(3) . . ?
C7 N1 Zn1 122.8(2) . . ?
C21 N3 C20 107.6(3) . . ?
O3 C6 C5 118.3(3) . . ?
O4 C6 O3 124.1(3) . . ?
O4 C6 C5 117.6(3) . . ?
C22 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C22 119.4(3) . . ?
C25 C22 C21 117.9(3) . . ?
C23 C22 C25 119.7(3) . . ?
C23 C22 C21 122.4(3) . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 C14 118.5(3) . . ?
C14 C17 C18 120.0(3) . . ?
N3 C21 S3 117.1(3) . . ?
N3 C21 C22 121.5(3) . . ?
C22 C21 S3 121.4(3) . . ?
F1 C15 C12 121.1(3) . . ?
C12 C15 H15 118.6 . . ?
C16 C15 F1 116.1(3) . . ?
C16 C15 H15 118.6 . . ?
C16 C15 C12 122.7(4) . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C28 119.2(3) . . ?
C28 C31 H31 120.4 . . ?
C26 C27 C28 122.0(3) . . ?
C24 C27 C28 121.4(3) . . ?
C24 C27 C26 116.6(3) . . ?
O2 C1 Zn1 57.91(18) . 7_565 ?
O2 C1 C2 117.4(3) . . ?
O1 C1 Zn1 64.45(18) . 7_565 ?
O1 C1 O2 122.3(3) . . ?
O1 C1 C2 120.3(3) . . ?
C2 C1 Zn1 175.2(3) . 7_565 ?
C6 C5 S1 119.9(2) . . ?
C4 C5 S1 112.6(3) . . ?
C4 C5 C6 127.5(3) . . ?
C10 C11 C12 122.6(3) . . ?
C10 C11 C8 116.5(3) . . ?
C8 C11 C12 120.9(3) . . ?
C15 C12 C11 122.2(3) . . ?
C15 C12 C13 116.2(3) . . ?
C13 C12 C11 121.5(3) . . ?
N4 C32 C31 124.2(3) . . ?
N4 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
N2 C18 S2 116.8(3) . . ?
N2 C18 C17 123.2(3) . . ?
C17 C18 S2 119.9(3) . . ?
C31 C28 C27 122.2(3) . . ?
C31 C28 C29 116.7(3) . . ?
C29 C28 C27 121.2(3) . . ?
N1 C9 H9 118.5 . . ?
N1 C9 C10 123.0(3) . . ?
C10 C9 H9 118.5 . . ?
C25 C26 C27 122.5(3) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
F2A C26 C25 114.9(3) . . ?
F2A C26 C27 122.7(3) . . ?
N1 C7 H7 118.3 . . ?
N1 C7 C8 123.4(3) . . ?
C8 C7 H7 118.3 . . ?
C5 C4 H4 123.9 . . ?
C5 C4 C3 112.1(3) . . ?
C3 C4 H4 123.9 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C4 C3 H3 123.8 . . ?
C2 C3 C4 112.5(3) . . ?
C2 C3 H3 123.8 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C8 H8 120.3 . . ?
C7 C8 C11 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
N2 C19 S3 131.6(3) . . ?
N2 C19 C20 118.7(3) . . ?
C20 C19 S3 109.7(3) . . ?
C27 C24 H24 118.9 . . ?
C23 C24 C27 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
F2 C24 C27 123.5(4) . . ?
F2 C24 C23 114.1(4) . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 F1A 124.1(5) . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C14 C13 F1A 113.2(5) . . ?
C1 C2 S1 121.1(3) . . ?
C3 C2 S1 111.8(3) . . ?
C3 C2 C1 127.1(3) . . ?
N4 C30 C29 123.8(3) . . ?
N4 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N3 C20 S2 132.3(3) . . ?
N3 C20 C19 117.8(4) . . ?
C19 C20 S2 109.9(3) . . ?
C17 C14 H14 120.0 . . ?
C13 C14 C17 120.0(4) . . ?
C13 C14 H14 120.0 . . ?

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 O3 C6 O4 -4.0(4) 5_766 . . . ?
Zn1 O3 C6 C5 175.6(2) 5_766 . . . ?
Zn1 O4 C6 O3 -91.4(12) . . . . ?
Zn1 O4 C6 C5 89.0(12) . . . . ?
Zn1 O2 C1 O1 1.5(4) 7_565 . . . ?
Zn1 O2 C1 C2 -179.0(3) 7_565 . . . ?
Zn1 O1 C1 O2 -1.4(3) 7_565 . . . ?
Zn1 O1 C1 C2 179.1(3) 7_565 . . . ?
Zn1 N4 C32 C31 179.6(3) 1_455 . . . ?
Zn1 N4 C30 C29 179.4(3) 1_455 . . . ?
Zn1 N1 C9 C10 -178.2(3) . . . . ?
Zn1 N1 C7 C8 177.6(3) . . . . ?
S1 C5 C4 C3 0.5(4) . . . . ?
S3 C19 C20 S2 179.87(19) . . . . ?
S3 C19 C20 N3 -0.7(4) . . . . ?
O3 C6 C5 S1 -5.7(4) . . . . ?
O3 C6 C5 C4 176.0(3) . . . . ?
O4 C6 C5 S1 173.9(2) . . . . ?
O4 C6 C5 C4 -4.4(5) . . . . ?
O2 C1 C2 S1 174.9(3) . . . . ?
O2 C1 C2 C3 -5.3(6) . . . . ?
O1 C1 C2 S1 -5.5(5) . . . . ?
O1 C1 C2 C3 174.3(4) . . . . ?
N2 C19 C20 S2 -0.4(5) . . . . ?
N2 C19 C20 N3 179.0(3) . . . . ?
N1 C9 C10 C11 0.2(6) . . . . ?
N1 C7 C8 C11 0.8(6) . . . . ?
F1 C15 C12 C11 1.7(6) . . . . ?
F1 C15 C12 C13 -178.0(4) . . . . ?
F1 C15 C16 C17 179.3(4) . . . . ?
C6 C5 C4 C3 178.9(3) . . . . ?
C25 C22 C21 S3 -174.3(3) . . . . ?
C25 C22 C21 N3 5.6(5) . . . . ?
C25 C22 C23 C24 -0.1(6) . . . . ?
C22 C25 C26 C27 0.4(6) . . . . ?
C22 C25 C26 F2A -179.5(4) . . . . ?
C21 S3 C19 N2 -178.9(4) . . . . ?
C21 S3 C19 C20 0.8(3) . . . . ?
C21 N3 C20 S2 179.4(3) . . . . ?
C21 N3 C20 C19 0.2(5) . . . . ?
C21 C22 C23 C24 179.3(4) . . . . ?
C15 C12 C13 C14 -1.5(6) . . . . ?
C15 C12 C13 F1A -171.0(7) . . . . ?
C31 C28 C29 C30 -1.1(5) . . . . ?
C27 C28 C29 C30 178.8(3) . . . . ?
C27 C24 C23 C22 -0.2(6) . . . . ?
C5 S1 C2 C1 -179.4(3) . . . . ?
C5 S1 C2 C3 0.7(3) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
C11 C12 C13 C14 178.9(4) . . . . ?
C11 C12 C13 F1A 9.4(8) . . . . ?
C12 C15 C16 C17 0.4(6) . . . . ?
C12 C11 C10 C9 179.1(4) . . . . ?
C12 C11 C8 C7 -179.6(4) . . . . ?
C12 C13 C14 C17 0.8(6) . . . . ?
C32 N4 C30 C29 -1.1(5) . . . . ?
C32 C31 C28 C27 -179.7(3) . . . . ?
C32 C31 C28 C29 0.2(5) . . . . ?
C18 S2 C20 N3 -178.3(4) . . . . ?
C18 S2 C20 C19 1.0(3) . . . . ?
C18 N2 C19 S3 179.0(3) . . . . ?
C18 N2 C19 C20 -0.7(5) . . . . ?
C18 C17 C16 C15 178.0(3) . . . . ?
C18 C17 C14 C13 -178.5(4) . . . . ?
C28 C31 C32 N4 0.3(6) . . . . ?
C28 C27 C26 C25 179.7(3) . . . . ?
C28 C27 C26 F2A -0.3(6) . . . . ?
C28 C27 C24 C23 -179.8(4) . . . . ?
C28 C27 C24 F2 -4.9(7) . . . . ?
C28 C29 C30 N4 1.6(6) . . . . ?
C9 N1 C7 C8 0.3(6) . . . . ?
C26 C25 C22 C21 -179.4(3) . . . . ?
C26 C25 C22 C23 0.0(6) . . . . ?
C26 C27 C28 C31 -30.6(5) . . . . ?
C26 C27 C28 C29 149.5(4) . . . . ?
C26 C27 C24 C23 0.6(6) . . . . ?
C26 C27 C24 F2 175.5(5) . . . . ?
C7 N1 C9 C10 -0.8(6) . . . . ?
C4 C3 C2 S1 -0.6(4) . . . . ?
C4 C3 C2 C1 179.5(3) . . . . ?
C16 C17 C18 S2 -5.0(5) . . . . ?
C16 C17 C18 N2 178.0(3) . . . . ?
C16 C17 C14 C13 0.6(6) . . . . ?
C16 C15 C12 C11 -179.5(4) . . . . ?
C16 C15 C12 C13 0.9(6) . . . . ?
C10 C11 C12 C15 36.2(6) . . . . ?
C10 C11 C12 C13 -144.2(4) . . . . ?
C10 C11 C8 C7 -1.4(6) . . . . ?
C8 C11 C12 C15 -145.7(4) . . . . ?
C8 C11 C12 C13 33.9(6) . . . . ?
C8 C11 C10 C9 0.9(6) . . . . ?
C19 S3 C21 N3 -0.7(3) . . . . ?
C19 S3 C21 C22 179.1(3) . . . . ?
C19 N2 C18 S2 1.5(4) . . . . ?
C19 N2 C18 C17 178.6(3) . . . . ?
C24 C27 C28 C31 149.8(4) . . . . ?
C24 C27 C28 C29 -30.1(5) . . . . ?
C24 C27 C26 C25 -0.7(6) . . . . ?
C24 C27 C26 F2A 179.2(4) . . . . ?
C23 C22 C21 S3 6.3(5) . . . . ?
C23 C22 C21 N3 -173.9(4) . . . . ?
C2 S1 C5 C6 -179.2(3) . . . . ?
C2 S1 C5 C4 -0.7(3) . . . . ?
C30 N4 C32 C31 0.1(5) . . . . ?
C20 S2 C18 N2 -1.5(3) . . . . ?
C20 S2 C18 C17 -178.7(3) . . . . ?
C20 N3 C21 S3 0.4(4) . . . . ?
C20 N3 C21 C22 -179.4(3) . . . . ?
C14 C17 C18 S2 174.1(3) . . . . ?
C14 C17 C18 N2 -2.9(6) . . . . ?
C14 C17 C16 C15 -1.2(6) . . . . ?
F2 C24 C23 C22 -175.6(5) . . . . ?
F1A C13 C14 C17 171.3(6) . . . . ?

_smtbx_masks_special_details     
;
Channels containing disordered and only partially 
resolved dimethylformamide solvate molecules were 
accommodated in the refinement model with the use 
of SQUEEZE; Spek, A.L. (2015). Acta Cryst. C71, 9-19.
;
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 0.250 0.250 0.297 291.6 66.6 '2 DMF'
2 0.250 0.250 0.797 291.6 68.2 '2 DMF'
3 0.250 0.750 -0.703 573.5 131.8 '4 DMF'
4 0.750 0.750 0.703 291.6 68.3 '2 DMF'
5 0.750 0.750 0.203 291.6 66.6 '2 DMF'
6 0.750 0.250 -0.110 573.5 131.7 '4 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.622
_oxdiff_exptl_absorpt_empirical_full_min 0.781
