# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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#######################################################################

data_et_zni
_database_code_depnum_ccdc_archive 'CCDC 2167681'
loop_
_audit_author_name
_audit_author_address
'Allen Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H18 I N3 S2 Zn'
_chemical_formula_sum            'C13 H18 I N3 S2 Zn'
_chemical_formula_weight         472.69
_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 0.0033 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'
I I -0.4742 1.8119 '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'
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'

_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                   7.4049(3)
_cell_length_b                   10.6270(4)
_cell_length_c                   12.0415(5)
_cell_angle_alpha                104.410(2)
_cell_angle_beta                 101.754(2)
_cell_angle_gamma                107.1140(10)
_cell_volume                     836.94(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      28.288
_cell_measurement_theta_min      2.991
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    3.554
_exptl_absorpt_correction_T_max  0.8420
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0496 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.8357.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.0690
-1.00 -1.00 1.00 0.0620
-1.00 2.00 2.00 0.0510
-1.00 0.00 1.00 0.0580
0.00 -1.00 1.00 0.0330
0.00 1.00 -1.00 0.0680
0.00 1.00 1.00 0.0550
0.00 -1.00 -1.00 0.0350
0.00 0.00 -1.00 0.0210
0.00 0.00 1.00 0.0390
1.00 -1.00 0.00 0.0290
1.00 1.00 -1.00 0.0800

_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19564
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         1.830
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3733
_reflns_number_total             4157
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.555
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.050
_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)+(0.0128P)²+0.7222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0412
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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
I1 I 1.09474(2) 0.72617(2) 0.27681(2) 0.02176(5) Uani 1 1 d . . . . .
Zn1 Zn 0.78656(3) 0.75387(2) 0.34128(2) 0.01177(5) Uani 1 1 d . . . . .
S1 S 0.79878(7) 0.75685(5) 0.53528(4) 0.01379(10) Uani 1 1 d . . . . .
S2 S 0.56388(9) 1.07130(6) 0.20901(5) 0.02452(12) Uani 1 1 d . . . . .
N1 N 0.6105(2) 0.53370(16) 0.30055(15) 0.0140(3) Uani 1 1 d . . . . .
N2 N 0.5502(2) 0.70062(17) 0.18700(14) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.7790(2) 0.95491(17) 0.32628(15) 0.0125(3) Uani 1 1 d . . . . .
H3 H 0.890(4) 1.021(3) 0.356(2) 0.019(6) Uiso 1 1 d . . . . .
C1 C 0.8303(3) 0.5877(2) 0.50117(19) 0.0183(4) Uani 1 1 d . . . . .
H1A H 0.957536 0.598689 0.483122 0.022 Uiso 1 1 calc R U . . .
H1B H 0.836714 0.557696 0.572950 0.022 Uiso 1 1 calc R U . . .
C2 C 0.6616(3) 0.4738(2) 0.39427(19) 0.0185(4) Uani 1 1 d . . . . .
H2A H 0.704060 0.395699 0.362275 0.022 Uiso 1 1 calc R U . . .
H2B H 0.544513 0.437205 0.420675 0.022 Uiso 1 1 calc R U . . .
C3 C 0.4520(3) 0.4780(2) 0.21338(18) 0.0147(4) Uani 1 1 d . . . . .
C4 C 0.4224(3) 0.5667(2) 0.13735(17) 0.0136(4) Uani 1 1 d . . . . .
C5 C 0.2793(3) 0.5231(2) 0.02843(18) 0.0176(4) Uani 1 1 d . . . . .
H5 H 0.190201 0.428916 -0.006466 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2683(3) 0.6200(2) -0.02909(19) 0.0212(5) Uani 1 1 d . . . . .
H6 H 0.173583 0.591474 -0.105429 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3948(3) 0.7580(2) 0.02424(18) 0.0200(4) Uani 1 1 d . . . . .
H7 H 0.385541 0.825594 -0.013256 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5366(3) 0.7951(2) 0.13480(17) 0.0146(4) Uani 1 1 d . . . . .
C9 C 0.6898(3) 0.9424(2) 0.20152(18) 0.0157(4) Uani 1 1 d . . . . .
C10 C 0.6514(3) 0.9915(2) 0.39852(18) 0.0140(4) Uani 1 1 d . . . . .
H10A H 0.722076 1.020928 0.485210 0.017 Uiso 1 1 calc R U . . .
H10B H 0.529309 0.909489 0.379260 0.017 Uiso 1 1 calc R U . . .
C11 C 0.5990(4) 1.1099(2) 0.36911(19) 0.0222(5) Uani 1 1 d . . . . .
H11A H 0.707475 1.200711 0.415068 0.027 Uiso 1 1 calc R U . . .
H11B H 0.476209 1.112831 0.388337 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2940(3) 0.3376(2) 0.1842(2) 0.0231(5) Uani 1 1 d . . . . .
H12A H 0.300668 0.271566 0.113498 0.035 Uiso 1 1 calc R U . . .
H12B H 0.163541 0.345857 0.167409 0.035 Uiso 1 1 calc R U . . .
H12C H 0.314755 0.303918 0.252739 0.035 Uiso 1 1 calc R U . . .
C13 C 0.8479(3) 0.9742(2) 0.1375(2) 0.0237(5) Uani 1 1 d . . . . .
H13A H 0.785672 0.969894 0.055865 0.036 Uiso 1 1 calc R U . . .
H13B H 0.912089 0.905335 0.133477 0.036 Uiso 1 1 calc R U . . .
H13C H 0.947156 1.067772 0.182027 0.036 Uiso 1 1 calc R U . . .


_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
I1 Zn1 2.6269(3) . ?
Zn1 S1 2.3112(5) . ?
Zn1 N1 2.1881(16) . ?
Zn1 N2 2.0985(16) . ?
Zn1 N3 2.2042(17) . ?
S1 C1 1.837(2) . ?
S2 C9 1.865(2) . ?
S2 C11 1.814(2) . ?
N1 C2 1.465(3) . ?
N1 C3 1.269(3) . ?
N2 C4 1.353(2) . ?
N2 C8 1.327(3) . ?
N3 H3 0.84(2) . ?
N3 C9 1.468(3) . ?
N3 C10 1.478(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.536(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.498(3) . ?
C3 C12 1.504(3) . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(3) . ?
C8 C9 1.530(3) . ?
C9 C13 1.532(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
S1 Zn1 I1 114.566(15) . . ?
N1 Zn1 I1 99.15(4) . . ?
N1 Zn1 S1 81.70(5) . . ?
N1 Zn1 N3 145.07(6) . . ?
N2 Zn1 I1 109.23(4) . . ?
N2 Zn1 S1 132.45(5) . . ?
N2 Zn1 N1 73.87(6) . . ?
N2 Zn1 N3 75.06(6) . . ?
N3 Zn1 I1 105.85(4) . . ?
N3 Zn1 S1 108.62(4) . . ?
C1 S1 Zn1 89.94(7) . . ?
C11 S2 C9 93.31(9) . . ?
C2 N1 Zn1 115.40(12) . . ?
C3 N1 Zn1 118.27(14) . . ?
C3 N1 C2 124.60(17) . . ?
C4 N2 Zn1 118.79(13) . . ?
C8 N2 Zn1 119.94(13) . . ?
C8 N2 C4 121.08(17) . . ?
Zn1 N3 H3 114.2(16) . . ?
C9 N3 Zn1 111.54(12) . . ?
C9 N3 H3 110.1(16) . . ?
C9 N3 C10 108.65(16) . . ?
C10 N3 Zn1 105.25(11) . . ?
C10 N3 H3 106.7(16) . . ?
S1 C1 H1A 109.0 . . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 S1 112.77(14) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C2 C1 108.99(16) . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 114.66(17) . . ?
N1 C3 C12 126.31(19) . . ?
C4 C3 C12 118.99(18) . . ?
N2 C4 C3 113.35(17) . . ?
N2 C4 C5 120.90(19) . . ?
C5 C4 C3 125.73(18) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.47(19) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.34(19) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(2) . . ?
C8 C7 H7 120.9 . . ?
N2 C8 C7 120.95(18) . . ?
N2 C8 C9 115.34(17) . . ?
C7 C8 C9 123.66(18) . . ?
N3 C9 S2 106.33(13) . . ?
N3 C9 C8 109.49(16) . . ?
N3 C9 C13 111.05(17) . . ?
C8 C9 S2 109.53(14) . . ?
C8 C9 C13 110.11(16) . . ?
C13 C9 S2 110.26(14) . . ?
N3 C10 H10A 110.0 . . ?
N3 C10 H10B 110.0 . . ?
N3 C10 C11 108.26(16) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
S2 C11 H11A 110.7 . . ?
S2 C11 H11B 110.7 . . ?
C10 C11 S2 104.99(14) . . ?
C10 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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 S1 C1 C2 -57.04(15) . . . . ?
Zn1 N1 C2 C1 0.9(2) . . . . ?
Zn1 N1 C3 C4 9.0(2) . . . . ?
Zn1 N1 C3 C12 -168.71(16) . . . . ?
Zn1 N2 C4 C3 9.2(2) . . . . ?
Zn1 N2 C4 C5 -172.23(14) . . . . ?
Zn1 N2 C8 C7 172.20(15) . . . . ?
Zn1 N2 C8 C9 -5.6(2) . . . . ?
Zn1 N3 C9 S2 148.47(9) . . . . ?
Zn1 N3 C9 C8 30.22(18) . . . . ?
Zn1 N3 C9 C13 -91.58(16) . . . . ?
Zn1 N3 C10 C11 -166.73(13) . . . . ?
S1 C1 C2 N1 41.1(2) . . . . ?
N1 C3 C4 N2 -11.7(2) . . . . ?
N1 C3 C4 C5 169.74(19) . . . . ?
N2 C4 C5 C6 -0.3(3) . . . . ?
N2 C8 C9 S2 -133.43(15) . . . . ?
N2 C8 C9 N3 -17.2(2) . . . . ?
N2 C8 C9 C13 105.2(2) . . . . ?
N3 C10 C11 S2 37.85(19) . . . . ?
C2 N1 C3 C4 173.26(17) . . . . ?
C2 N1 C3 C12 -4.4(3) . . . . ?
C3 N1 C2 C1 -163.76(18) . . . . ?
C3 C4 C5 C6 178.10(19) . . . . ?
C4 N2 C8 C7 -2.7(3) . . . . ?
C4 N2 C8 C9 179.56(16) . . . . ?
C4 C5 C6 C7 -2.0(3) . . . . ?
C5 C6 C7 C8 2.0(3) . . . . ?
C6 C7 C8 N2 0.3(3) . . . . ?
C6 C7 C8 C9 177.87(19) . . . . ?
C7 C8 C9 S2 48.9(2) . . . . ?
C7 C8 C9 N3 165.10(18) . . . . ?
C7 C8 C9 C13 -72.5(3) . . . . ?
C8 N2 C4 C3 -175.91(17) . . . . ?
C8 N2 C4 C5 2.7(3) . . . . ?
C9 S2 C11 C10 -15.93(16) . . . . ?
C9 N3 C10 C11 -47.2(2) . . . . ?
C10 N3 C9 S2 32.90(17) . . . . ?
C10 N3 C9 C8 -85.35(19) . . . . ?
C10 N3 C9 C13 152.85(16) . . . . ?
C11 S2 C9 N3 -9.12(15) . . . . ?
C11 S2 C9 C8 109.10(15) . . . . ?
C11 S2 C9 C13 -129.59(16) . . . . ?
C12 C3 C4 N2 166.14(17) . . . . ?
C12 C3 C4 C5 -12.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method Layering
####################################################################### 
# 
# 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_et_ii_190
_database_code_depnum_ccdc_archive 'CCDC 2167682'
loop_
_audit_author_name
_audit_author_address
'Allen Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H19 Cl2 N3 S2 Zn, C4 H8 O'
_chemical_formula_sum            'C17 H27 Cl2 N3 O S2 Zn'
_chemical_formula_weight         489.80
_chemical_absolute_configuration ?
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   7.4771(10)
_cell_length_b                   26.631(4)
_cell_length_c                   11.1219(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.701(2)
_cell_angle_gamma                90
_cell_volume                     2109.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.9065
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0478 before and 0.0350 after correction.
The Ratio of minimum to maximum transmission is 0.6396.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 0.00 0.0260
-1.00 1.00 0.00 0.0170
0.00 -2.00 0.00 0.0520
0.00 2.00 0.00 0.0500
0.00 0.00 -1.00 0.1280
0.00 0.00 1.00 0.1410
0.00 2.00 1.00 0.1120
-1.00 -1.00 0.00 0.0210
1.00 1.00 0.00 0.0270

_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20305
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.446
_diffrn_reflns_theta_min         1.529
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5135
_reflns_number_total             5292
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.803
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.439(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5292
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.048
_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)+(0.0277P)²+1.2499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0526
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.561(9)
 0.439(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C10(H10a,H10b), C11(H11a,H11b), C14(H14a,H14b),
 C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
3.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c)
;
_atom_sites_solution_hydrogens   mixed
_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 0.49148(4) 0.54662(2) 0.48262(3) 0.01366(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29325(11) 0.49341(3) 0.53435(7) 0.03056(19) Uani 1 1 d . . . . .
Cl2 Cl 0.72836(10) 0.51550(3) 0.41737(7) 0.02620(17) Uani 1 1 d . . . . .
S1 S 0.78133(11) 0.64128(3) 0.84826(7) 0.02074(15) Uani 1 1 d . . . . .
S2 S 0.12558(10) 0.64598(3) 0.15081(7) 0.01912(15) Uani 1 1 d . . . . .
N1 N 0.6602(4) 0.56664(9) 0.6809(2) 0.0164(5) Uani 1 1 d . . . . .
H1 H 0.651(5) 0.5411(14) 0.733(4) 0.022(10) Uiso 1 1 d . . . . .
N2 N 0.4662(3) 0.62511(8) 0.4920(2) 0.0117(4) Uani 1 1 d . . . . .
N3 N 0.3007(3) 0.56886(9) 0.2936(2) 0.0126(5) Uani 1 1 d . . . . .
H3 H 0.316(6) 0.5514(14) 0.236(4) 0.022(10) Uiso 1 1 d . . . . .
C1 C 0.8625(4) 0.57399(12) 0.6961(3) 0.0186(6) Uani 1 1 d . . . . .
H1A H 0.878328 0.596719 0.629660 0.022 Uiso 1 1 calc R U . . .
H1B H 0.922293 0.541416 0.689019 0.022 Uiso 1 1 calc R U . . .
C2 C 0.9531(4) 0.59684(12) 0.8261(3) 0.0213(6) Uani 1 1 d . . . . .
H2A H 1.071600 0.614152 0.829172 0.026 Uiso 1 1 calc R U . . .
H2B H 0.980438 0.570579 0.892173 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5878(4) 0.61354(11) 0.7174(3) 0.0162(6) Uani 1 1 d . . . . .
C4 C 0.5303(4) 0.64858(10) 0.6036(3) 0.0140(5) Uani 1 1 d . . . . .
C5 C 0.5312(4) 0.70065(10) 0.6111(3) 0.0173(6) Uani 1 1 d . . . . .
H5 H 0.577168 0.717094 0.690392 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4638(4) 0.72817(10) 0.5007(3) 0.0193(6) Uani 1 1 d . . . . .
H6 H 0.463270 0.763820 0.503601 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3971(4) 0.70346(11) 0.3859(3) 0.0169(6) Uani 1 1 d . . . . .
H7 H 0.350174 0.721833 0.309530 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4004(4) 0.65135(10) 0.3848(2) 0.0120(5) Uani 1 1 d . . . . .
C9 C 0.3445(4) 0.62013(10) 0.2641(2) 0.0125(5) Uani 1 1 d . . . . .
C10 C -0.0143(4) 0.59213(12) 0.1677(3) 0.0205(6) Uani 1 1 d . . . . .
H10A H -0.137479 0.603007 0.174450 0.025 Uiso 1 1 calc R U . . .
H10B H -0.035385 0.569205 0.094624 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1008(4) 0.56650(12) 0.2884(3) 0.0174(6) Uani 1 1 d . . . . .
H11A H 0.082255 0.583716 0.362608 0.021 Uiso 1 1 calc R U . . .
H11B H 0.060843 0.531085 0.289054 0.021 Uiso 1 1 calc R U . . .
C12 C 0.4163(4) 0.60286(13) 0.7626(3) 0.0245(6) Uani 1 1 d . . . . .
H12A H 0.453687 0.581097 0.837178 0.037 Uiso 1 1 calc R U . . .
H12B H 0.318807 0.586111 0.695161 0.037 Uiso 1 1 calc R U . . .
H12C H 0.367071 0.634565 0.784320 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5061(4) 0.62085(11) 0.2066(3) 0.0203(6) Uani 1 1 d . . . . .
H13A H 0.471682 0.600910 0.128895 0.030 Uiso 1 1 calc R U . . .
H13B H 0.618746 0.606561 0.266891 0.030 Uiso 1 1 calc R U . . .
H13C H 0.531345 0.655542 0.187257 0.030 Uiso 1 1 calc R U . . .
O1 O 0.9209(4) 0.75762(9) 0.5956(2) 0.0363(6) Uani 1 1 d . . . . .
C14 C 1.0130(5) 0.71054(14) 0.6113(3) 0.0326(8) Uani 1 1 d . . . . .
H14A H 0.980007 0.690301 0.676148 0.039 Uiso 1 1 calc R U . . .
H14B H 1.150901 0.715086 0.637328 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9445(5) 0.68492(12) 0.4828(4) 0.0300(8) Uani 1 1 d . . . . .
H15A H 1.043476 0.663122 0.468669 0.036 Uiso 1 1 calc R U . . .
H15B H 0.831448 0.664369 0.475764 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8993(6) 0.72803(15) 0.3895(4) 0.0360(8) Uani 1 1 d . . . . .
H16A H 0.770903 0.724701 0.330208 0.043 Uiso 1 1 calc R U . . .
H16B H 0.990022 0.729480 0.340723 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9157(7) 0.77496(14) 0.4733(4) 0.0451(11) Uani 1 1 d . . . . .
H17A H 1.031573 0.793809 0.477583 0.054 Uiso 1 1 calc R U . . .
H17B H 0.806488 0.797361 0.438451 0.054 Uiso 1 1 calc R U . . .


_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 Cl1 2.2483(8) . ?
Zn1 Cl2 2.2655(8) . ?
Zn1 N1 2.247(3) . ?
Zn1 N2 2.104(2) . ?
Zn1 N3 2.232(2) . ?
S1 C2 1.818(3) . ?
S1 C3 1.864(3) . ?
S2 C9 1.867(3) . ?
S2 C10 1.818(3) . ?
N1 H1 0.91(4) . ?
N1 C1 1.484(4) . ?
N1 C3 1.467(4) . ?
N2 C4 1.341(4) . ?
N2 C8 1.340(3) . ?
N3 H3 0.83(4) . ?
N3 C9 1.464(3) . ?
N3 C11 1.480(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.524(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.526(4) . ?
C3 C12 1.540(4) . ?
C4 C5 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C8 C9 1.525(4) . ?
C9 C13 1.529(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O1 C14 1.416(4) . ?
O1 C17 1.426(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.515(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.541(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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
Cl1 Zn1 Cl2 119.46(4) . . ?
N1 Zn1 Cl1 96.62(7) . . ?
N1 Zn1 Cl2 98.11(7) . . ?
N2 Zn1 Cl1 122.50(6) . . ?
N2 Zn1 Cl2 118.04(6) . . ?
N2 Zn1 N1 75.37(9) . . ?
N2 Zn1 N3 75.05(9) . . ?
N3 Zn1 Cl1 97.24(7) . . ?
N3 Zn1 Cl2 97.66(7) . . ?
N3 Zn1 N1 150.33(8) . . ?
C2 S1 C3 92.80(14) . . ?
C10 S2 C9 93.05(13) . . ?
Zn1 N1 H1 108(2) . . ?
C1 N1 Zn1 113.08(18) . . ?
C1 N1 H1 107(3) . . ?
C3 N1 Zn1 109.25(17) . . ?
C3 N1 H1 111(2) . . ?
C3 N1 C1 107.8(2) . . ?
C4 N2 Zn1 119.80(18) . . ?
C8 N2 Zn1 119.21(18) . . ?
C8 N2 C4 120.8(2) . . ?
Zn1 N3 H3 112(3) . . ?
C9 N3 Zn1 109.63(16) . . ?
C9 N3 H3 105(3) . . ?
C9 N3 C11 108.8(2) . . ?
C11 N3 Zn1 111.97(17) . . ?
C11 N3 H3 109(3) . . ?
N1 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
N1 C1 C2 107.7(2) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
S1 C2 H2A 110.7 . . ?
S1 C2 H2B 110.7 . . ?
C1 C2 S1 105.1(2) . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N1 C3 S1 106.83(19) . . ?
N1 C3 C4 109.0(2) . . ?
N1 C3 C12 110.3(2) . . ?
C4 C3 S1 111.2(2) . . ?
C4 C3 C12 109.3(2) . . ?
C12 C3 S1 110.1(2) . . ?
N2 C4 C3 114.5(2) . . ?
N2 C4 C5 121.0(2) . . ?
C5 C4 C3 124.4(2) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.7(3) . . ?
C8 C7 H7 120.7 . . ?
N2 C8 C7 121.1(2) . . ?
N2 C8 C9 115.3(2) . . ?
C7 C8 C9 123.5(2) . . ?
N3 C9 S2 106.55(18) . . ?
N3 C9 C8 109.3(2) . . ?
N3 C9 C13 111.4(2) . . ?
C8 C9 S2 110.02(18) . . ?
C8 C9 C13 108.8(2) . . ?
C13 C9 S2 110.80(18) . . ?
S2 C10 H10A 110.8 . . ?
S2 C10 H10B 110.8 . . ?
H10A C10 H10B 108.8 . . ?
C11 C10 S2 104.88(19) . . ?
C11 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
N3 C11 C10 108.0(2) . . ?
N3 C11 H11A 110.1 . . ?
N3 C11 H11B 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O1 C17 106.0(3) . . ?
O1 C14 H14A 110.6 . . ?
O1 C14 H14B 110.6 . . ?
O1 C14 C15 105.6(3) . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 C14 104.1(3) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C15 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
C15 C16 C17 103.9(3) . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
O1 C17 C16 106.7(3) . . ?
O1 C17 H17A 110.4 . . ?
O1 C17 H17B 110.4 . . ?
C16 C17 H17A 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?

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 N1 C1 C2 169.38(19) . . . . ?
Zn1 N1 C3 S1 -157.60(12) . . . . ?
Zn1 N1 C3 C4 -37.4(3) . . . . ?
Zn1 N1 C3 C12 82.7(2) . . . . ?
Zn1 N2 C4 C3 -9.6(3) . . . . ?
Zn1 N2 C4 C5 174.0(2) . . . . ?
Zn1 N2 C8 C7 -174.2(2) . . . . ?
Zn1 N2 C8 C9 1.6(3) . . . . ?
Zn1 N3 C9 S2 -154.63(12) . . . . ?
Zn1 N3 C9 C8 -35.8(2) . . . . ?
Zn1 N3 C9 C13 84.4(2) . . . . ?
Zn1 N3 C11 C10 168.53(18) . . . . ?
S1 C3 C4 N2 149.5(2) . . . . ?
S1 C3 C4 C5 -34.3(4) . . . . ?
S2 C10 C11 N3 -38.9(3) . . . . ?
N1 C1 C2 S1 -38.9(3) . . . . ?
N1 C3 C4 N2 32.0(3) . . . . ?
N1 C3 C4 C5 -151.8(3) . . . . ?
N2 C4 C5 C6 0.2(4) . . . . ?
N2 C8 C9 S2 140.6(2) . . . . ?
N2 C8 C9 N3 23.9(3) . . . . ?
N2 C8 C9 C13 -97.9(3) . . . . ?
C1 N1 C3 S1 -34.4(3) . . . . ?
C1 N1 C3 C4 85.9(3) . . . . ?
C1 N1 C3 C12 -154.1(2) . . . . ?
C2 S1 C3 N1 10.0(2) . . . . ?
C2 S1 C3 C4 -108.8(2) . . . . ?
C2 S1 C3 C12 129.8(2) . . . . ?
C3 S1 C2 C1 16.1(2) . . . . ?
C3 N1 C1 C2 48.5(3) . . . . ?
C3 C4 C5 C6 -175.8(3) . . . . ?
C4 N2 C8 C7 0.3(4) . . . . ?
C4 N2 C8 C9 176.0(2) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 N2 0.0(4) . . . . ?
C6 C7 C8 C9 -175.3(3) . . . . ?
C7 C8 C9 S2 -43.8(3) . . . . ?
C7 C8 C9 N3 -160.5(3) . . . . ?
C7 C8 C9 C13 77.7(3) . . . . ?
C8 N2 C4 C3 176.0(2) . . . . ?
C8 N2 C4 C5 -0.4(4) . . . . ?
C9 S2 C10 C11 17.4(2) . . . . ?
C9 N3 C11 C10 47.2(3) . . . . ?
C10 S2 C9 N3 7.6(2) . . . . ?
C10 S2 C9 C8 -110.8(2) . . . . ?
C10 S2 C9 C13 128.9(2) . . . . ?
C11 N3 C9 S2 -31.8(2) . . . . ?
C11 N3 C9 C8 87.0(3) . . . . ?
C11 N3 C9 C13 -152.8(2) . . . . ?
C12 C3 C4 N2 -88.7(3) . . . . ?
C12 C3 C4 C5 87.6(3) . . . . ?
O1 C14 C15 C16 28.6(4) . . . . ?
C14 O1 C17 C16 32.4(4) . . . . ?
C14 C15 C16 C17 -8.8(4) . . . . ?
C15 C16 C17 O1 -13.5(4) . . . . ?
C17 O1 C14 C15 -38.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.561(9)
2 0.439(9)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, hexanes'
####################################################################### 
# 
# 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_et_ii_1x2
_database_code_depnum_ccdc_archive 'CCDC 2167683'
loop_
_audit_author_name
_audit_author_address
'Allen Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H18 Cl N3 S2 Zn, C4 H8 O'
_chemical_formula_sum            'C17 H26 Cl N3 O S2 Zn'
_chemical_formula_weight         453.35
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_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                   9.3375(7)
_cell_length_b                   10.4522(8)
_cell_length_c                   12.1145(10)
_cell_angle_alpha                113.635(2)
_cell_angle_beta                 90.407(2)
_cell_angle_gamma                108.202(2)
_cell_volume                     1017.00(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    119.99
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0592 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.7697.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0170
0.00 0.00 -1.00 0.1260
0.00 0.00 1.00 0.0830
1.00 -1.00 1.00 0.0370
-1.00 1.00 -1.00 0.0210
0.00 -1.00 -1.00 0.1210
0.00 1.00 1.00 0.0860
1.00 1.00 -1.00 0.0250
-1.00 -1.00 1.00 0.0260
-1.00 1.00 1.00 0.0740

_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         1.857
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4417
_reflns_number_total             5051
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.722
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.091
_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)+(0.0272P)²+1.2146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_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 0.52130(3) 0.24099(3) 0.18407(2) 0.01274(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29552(6) 0.10717(6) 0.21872(5) 0.01891(12) Uani 1 1 d . . . . .
S1 S 0.90092(8) 0.09465(8) 0.29334(6) 0.02774(15) Uani 1 1 d . . . . .
S2 S 0.50359(7) 0.27299(6) 0.00743(5) 0.01740(12) Uani 1 1 d . . . . .
N1 N 0.6611(2) 0.1023(2) 0.17471(17) 0.0151(4) Uani 1 1 d . . . . .
H1 H 0.598611 -0.004686 0.125206 0.018 Uiso 1 1 calc R U . . .
N2 N 0.6660(2) 0.3535(2) 0.35367(16) 0.0130(4) Uani 1 1 d . . . . .
N3 N 0.5139(2) 0.4683(2) 0.26700(17) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.7956(3) 0.1434(3) 0.1164(2) 0.0210(5) Uani 1 1 d . . . . .
H1A H 0.845819 0.252855 0.152737 0.025 Uiso 1 1 calc R U . . .
H1B H 0.764334 0.108247 0.027962 0.025 Uiso 1 1 calc R U . . .
C2 C 0.9047(3) 0.0705(3) 0.1371(2) 0.0278(6) Uani 1 1 d . . . . .
H2A H 1.008884 0.119667 0.125192 0.033 Uiso 1 1 calc R U . . .
H2B H 0.870018 -0.036350 0.080347 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7136(3) 0.1232(3) 0.2984(2) 0.0168(5) Uani 1 1 d . . . . .
C4 C 0.7358(3) 0.2820(2) 0.3908(2) 0.0150(4) Uani 1 1 d . . . . .
C5 C 0.8161(3) 0.3463(3) 0.5082(2) 0.0207(5) Uani 1 1 d . . . . .
H5 H 0.864473 0.293550 0.534359 0.025 Uiso 1 1 calc R U . . .
C6 C 0.8239(3) 0.4885(3) 0.5857(2) 0.0217(5) Uani 1 1 d . . . . .
H6 H 0.877740 0.534450 0.666229 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7528(3) 0.5645(3) 0.5457(2) 0.0179(5) Uani 1 1 d . . . . .
H7 H 0.758539 0.662845 0.597670 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6737(3) 0.4932(2) 0.4286(2) 0.0141(4) Uani 1 1 d . . . . .
C9 C 0.5933(3) 0.5594(2) 0.3706(2) 0.0158(4) Uani 1 1 d . . . . .
C10 C 0.4414(3) 0.5112(3) 0.1873(2) 0.0196(5) Uani 1 1 d . . . . .
H10A H 0.517861 0.591190 0.173176 0.023 Uiso 1 1 calc R U . . .
H10B H 0.361011 0.549100 0.225629 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3715(3) 0.3748(3) 0.0660(2) 0.0207(5) Uani 1 1 d . . . . .
H11A H 0.342838 0.407031 0.005179 0.025 Uiso 1 1 calc R U . . .
H11B H 0.277427 0.307333 0.077292 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5979(3) 0.0128(3) 0.3346(2) 0.0245(5) Uani 1 1 d . . . . .
H12A H 0.584529 -0.088862 0.275899 0.037 Uiso 1 1 calc R U . . .
H12B H 0.499984 0.028968 0.335004 0.037 Uiso 1 1 calc R U . . .
H12C H 0.634829 0.027377 0.416169 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6161(3) 0.7219(3) 0.4336(2) 0.0235(5) Uani 1 1 d . . . . .
H13A H 0.711860 0.779273 0.417322 0.035 Uiso 1 1 calc R U . . .
H13B H 0.620299 0.751913 0.521606 0.035 Uiso 1 1 calc R U . . .
H13C H 0.530954 0.740868 0.403077 0.035 Uiso 1 1 calc R U . . .
O3 O 0.9370(3) 0.4354(3) 0.8083(2) 0.0435(6) Uani 1 1 d . . . . .
C14 C 0.8595(3) 0.3222(4) 0.8482(3) 0.0374(7) Uani 1 1 d . . . . .
H14A H 0.779732 0.238581 0.782370 0.045 Uiso 1 1 calc R U . . .
H14B H 0.811109 0.363646 0.920374 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9809(3) 0.2710(3) 0.8796(3) 0.0310(6) Uani 1 1 d . . . . .
H15A H 0.938090 0.167459 0.870907 0.037 Uiso 1 1 calc R U . . .
H15B H 1.035963 0.336878 0.963430 0.037 Uiso 1 1 calc R U . . .
C16 C 1.0834(3) 0.2828(3) 0.7846(3) 0.0348(7) Uani 1 1 d . . . . .
H16A H 1.187563 0.289979 0.810234 0.042 Uiso 1 1 calc R U . . .
H16B H 1.040955 0.196788 0.704484 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0829(3) 0.4230(4) 0.7805(3) 0.0349(7) Uani 1 1 d . . . . .
H17A H 1.166149 0.509293 0.841202 0.042 Uiso 1 1 calc R U . . .
H17B H 1.097300 0.419375 0.698587 0.042 Uiso 1 1 calc R U . . .


_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 Cl1 2.2844(6) . ?
Zn1 S2 2.3069(6) . ?
Zn1 N1 2.2075(19) . ?
Zn1 N2 2.1119(18) . ?
Zn1 N3 2.2019(19) . ?
S1 C2 1.809(3) . ?
S1 C3 1.861(2) . ?
S2 C11 1.840(2) . ?
N1 H1 1.0000 . ?
N1 C1 1.476(3) . ?
N1 C3 1.480(3) . ?
N2 C4 1.325(3) . ?
N2 C8 1.354(3) . ?
N3 C9 1.272(3) . ?
N3 C10 1.456(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.522(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.531(3) . ?
C3 C12 1.525(3) . ?
C4 C5 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 C9 1.498(3) . ?
C9 C13 1.498(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.531(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O3 C14 1.444(4) . ?
O3 C17 1.438(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.501(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.520(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.487(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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
Cl1 Zn1 S2 114.17(2) . . ?
N1 Zn1 Cl1 101.22(5) . . ?
N1 Zn1 S2 111.65(5) . . ?
N2 Zn1 Cl1 105.44(5) . . ?
N2 Zn1 S2 136.79(5) . . ?
N2 Zn1 N1 75.23(7) . . ?
N2 Zn1 N3 73.15(7) . . ?
N3 Zn1 Cl1 101.96(5) . . ?
N3 Zn1 S2 82.20(5) . . ?
N3 Zn1 N1 144.69(7) . . ?
C2 S1 C3 93.13(11) . . ?
C11 S2 Zn1 90.34(8) . . ?
Zn1 N1 H1 109.1 . . ?
C1 N1 Zn1 109.82(14) . . ?
C1 N1 H1 109.1 . . ?
C1 N1 C3 108.92(18) . . ?
C3 N1 Zn1 110.66(13) . . ?
C3 N1 H1 109.1 . . ?
C4 N2 Zn1 119.83(15) . . ?
C4 N2 C8 120.58(19) . . ?
C8 N2 Zn1 119.24(15) . . ?
C9 N3 Zn1 119.03(15) . . ?
C9 N3 C10 123.9(2) . . ?
C10 N3 Zn1 115.85(14) . . ?
N1 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
N1 C1 C2 107.6(2) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
S1 C2 H2A 110.8 . . ?
S1 C2 H2B 110.8 . . ?
C1 C2 S1 104.67(17) . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 S1 106.72(15) . . ?
N1 C3 C4 109.93(18) . . ?
N1 C3 C12 110.51(19) . . ?
C4 C3 S1 109.00(16) . . ?
C12 C3 S1 111.16(16) . . ?
C12 C3 C4 109.47(19) . . ?
N2 C4 C3 115.11(19) . . ?
N2 C4 C5 121.3(2) . . ?
C5 C4 C3 123.5(2) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 H7 120.8 . . ?
N2 C8 C7 121.2(2) . . ?
N2 C8 C9 113.53(19) . . ?
C7 C8 C9 125.3(2) . . ?
N3 C9 C8 114.4(2) . . ?
N3 C9 C13 126.2(2) . . ?
C8 C9 C13 119.4(2) . . ?
N3 C10 H10A 110.0 . . ?
N3 C10 H10B 110.0 . . ?
N3 C10 C11 108.63(19) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
S2 C11 H11A 109.2 . . ?
S2 C11 H11B 109.2 . . ?
C10 C11 S2 112.20(17) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 O3 C14 108.6(2) . . ?
O3 C14 H14A 110.7 . . ?
O3 C14 H14B 110.7 . . ?
O3 C14 C15 105.4(2) . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 H14A 110.7 . . ?
C15 C14 H14B 110.7 . . ?
C14 C15 H15A 111.6 . . ?
C14 C15 H15B 111.6 . . ?
C14 C15 C16 101.1(2) . . ?
H15A C15 H15B 109.4 . . ?
C16 C15 H15A 111.6 . . ?
C16 C15 H15B 111.6 . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C17 C16 C15 102.1(2) . . ?
C17 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
O3 C17 C16 106.5(2) . . ?
O3 C17 H17A 110.4 . . ?
O3 C17 H17B 110.4 . . ?
C16 C17 H17A 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?

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 S2 C11 C10 57.85(17) . . . . ?
Zn1 N1 C1 C2 167.76(15) . . . . ?
Zn1 N1 C3 S1 -149.50(10) . . . . ?
Zn1 N1 C3 C4 -31.4(2) . . . . ?
Zn1 N1 C3 C12 89.52(18) . . . . ?
Zn1 N2 C4 C3 5.1(3) . . . . ?
Zn1 N2 C4 C5 -171.69(18) . . . . ?
Zn1 N2 C8 C7 172.50(17) . . . . ?
Zn1 N2 C8 C9 -9.0(2) . . . . ?
Zn1 N3 C9 C8 -5.1(3) . . . . ?
Zn1 N3 C9 C13 172.54(19) . . . . ?
Zn1 N3 C10 C11 6.4(2) . . . . ?
S1 C3 C4 N2 135.04(18) . . . . ?
S1 C3 C4 C5 -48.2(3) . . . . ?
N1 C1 C2 S1 -41.5(2) . . . . ?
N1 C3 C4 N2 18.4(3) . . . . ?
N1 C3 C4 C5 -164.9(2) . . . . ?
N2 C4 C5 C6 -1.0(4) . . . . ?
N2 C8 C9 N3 9.0(3) . . . . ?
N2 C8 C9 C13 -168.8(2) . . . . ?
N3 C10 C11 S2 -46.2(2) . . . . ?
C1 N1 C3 S1 -28.7(2) . . . . ?
C1 N1 C3 C4 89.4(2) . . . . ?
C1 N1 C3 C12 -149.67(19) . . . . ?
C2 S1 C3 N1 3.59(17) . . . . ?
C2 S1 C3 C4 -115.09(17) . . . . ?
C2 S1 C3 C12 124.16(18) . . . . ?
C3 S1 C2 C1 21.09(19) . . . . ?
C3 N1 C1 C2 46.4(2) . . . . ?
C3 C4 C5 C6 -177.5(2) . . . . ?
C4 N2 C8 C7 -0.6(3) . . . . ?
C4 N2 C8 C9 177.85(19) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 N2 -0.6(3) . . . . ?
C6 C7 C8 C9 -178.8(2) . . . . ?
C7 C8 C9 N3 -172.6(2) . . . . ?
C7 C8 C9 C13 9.6(3) . . . . ?
C8 N2 C4 C3 178.18(19) . . . . ?
C8 N2 C4 C5 1.4(3) . . . . ?
C9 N3 C10 C11 173.8(2) . . . . ?
C10 N3 C9 C8 -172.1(2) . . . . ?
C10 N3 C9 C13 5.5(4) . . . . ?
C12 C3 C4 N2 -103.2(2) . . . . ?
C12 C3 C4 C5 73.5(3) . . . . ?
O3 C14 C15 C16 -34.9(3) . . . . ?
C14 O3 C17 C16 9.2(3) . . . . ?
C14 C15 C16 C17 39.6(3) . . . . ?
C15 C16 C17 O3 -30.7(3) . . . . ?
C17 O3 C14 C15 16.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, hexanes'
####################################################################### 
# 
# 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_mr_2_64_zndmapotfl_01m
_database_code_depnum_ccdc_archive 'CCDC 2167684'
loop_
_audit_author_name
_audit_author_address
'Allen Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H28 N5 S2 Zn, C F3 O3 S'
_chemical_formula_sum            'C21 H28 F3 N5 O3 S3 Zn'
_chemical_formula_weight         617.03
_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 0.0033 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'

_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                   10.4962(9)
_cell_length_b                   15.1654(13)
_cell_length_c                   17.7981(15)
_cell_angle_alpha                72.6370(10)
_cell_angle_beta                 78.3260(10)
_cell_angle_gamma                89.9420(10)
_cell_volume                     2642.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.15
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0593 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.9066.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.1530
-1.00 1.00 -1.00 0.1330
-1.00 -1.00 1.00 0.1240
-1.00 -1.00 -1.00 0.1440
-1.00 0.00 -1.00 0.1600
-1.00 0.00 1.00 0.1490
-1.00 1.00 1.00 0.1430
0.00 1.00 0.00 0.0540
0.00 -1.00 0.00 0.0580
0.00 1.00 -1.00 0.0950
0.00 -1.00 1.00 0.0860
0.00 0.00 -1.00 0.1830
0.00 1.00 1.00 0.1490
0.00 -1.00 -1.00 0.1690
1.00 -1.00 0.00 0.1480
1.00 -1.00 1.00 0.1070
1.00 1.00 -1.00 0.1420
1.00 1.00 1.00 0.1290
1.00 0.00 1.00 0.1400
1.00 0.00 -1.00 0.1710
1.00 -1.00 -1.00 0.1660

_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.116
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.639
_diffrn_reflns_theta_min         1.562
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12946
_reflns_number_total             16520
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         16520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+1.8016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C30(H30A,H30B), C11(H11A,H11B), C10(H10A,H10B), C1(H1A,H1B),
 C2(H2A,H2B), C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C18(H18), C34(H34), C25(H25), C38(H38), C14(H14), C26(H26),
 C35(H35), C5(H5), C7(H7), C37(H37), C6(H6A), C17(H17), C15(H15)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C40(H40A,H40B,
 H40C), C39(H39A,H39B,H39C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn2 Zn 0.83170(2) 0.79265(2) 0.32571(2) 0.01255(4) Uani 1 1 d . . . . .
Zn1 Zn 0.31202(2) 0.80792(2) 0.82546(2) 0.01317(4) Uani 1 1 d . . . . .
S2 S 0.15711(4) 0.89291(3) 0.87689(2) 0.01802(8) Uani 1 1 d . . . . .
S4 S 0.68557(4) 0.87269(3) 0.39038(2) 0.01814(8) Uani 1 1 d . . . . .
S6 S 1.03996(4) 0.69968(3) 0.59390(2) 0.02054(9) Uani 1 1 d . . . . .
S3 S 1.27245(4) 0.84399(4) 0.31368(3) 0.02409(10) Uani 1 1 d . . . . .
S5 S 0.50677(5) 0.69034(3) 1.11273(3) 0.02585(10) Uani 1 1 d . . . . .
S1 S 0.74621(5) 0.85319(4) 0.83826(3) 0.03029(11) Uani 1 1 d . . . . .
F3 F 0.46085(16) 0.54347(9) 1.07202(8) 0.0499(4) Uani 1 1 d . . . . .
F6 F 0.90744(15) 0.63516(11) 0.74205(8) 0.0522(4) Uani 1 1 d . . . . .
F4 F 0.97193(16) 0.52992(9) 0.68725(8) 0.0492(4) Uani 1 1 d . . . . .
O4 O 1.15801(13) 0.69132(10) 0.62368(8) 0.0306(3) Uani 1 1 d . . . . .
O2 O 0.46927(16) 0.71143(11) 1.18722(9) 0.0373(4) Uani 1 1 d . . . . .
N7 N 0.97832(13) 0.82543(9) 0.22034(7) 0.0129(3) Uani 1 1 d . . . . .
O5 O 0.97866(14) 0.78553(10) 0.58879(9) 0.0338(3) Uani 1 1 d . . . . .
O6 O 1.04482(16) 0.66806(10) 0.52444(8) 0.0345(3) Uani 1 1 d . . . . .
N2 N 0.47234(14) 0.83149(9) 0.72812(8) 0.0152(3) Uani 1 1 d . . . . .
N9 N 0.77907(14) 0.65528(10) 0.35942(8) 0.0173(3) Uani 1 1 d . . . . .
N6 N 1.01695(13) 0.79466(10) 0.36755(8) 0.0152(3) Uani 1 1 d . . . . .
N4 N 0.26633(14) 0.66960(10) 0.86291(8) 0.0169(3) Uani 1 1 d . . . . .
F2 F 0.48337(18) 0.51390(10) 1.19349(9) 0.0592(5) Uani 1 1 d . . . . .
N3 N 0.23278(14) 0.85105(10) 0.71860(8) 0.0160(3) Uani 1 1 d . . . . .
N10 N 0.57405(15) 0.39656(11) 0.45603(10) 0.0243(3) Uani 1 1 d . . . . .
O1 O 0.44189(18) 0.74211(11) 1.05074(8) 0.0420(4) Uani 1 1 d . . . . .
N8 N 0.73419(13) 0.84248(9) 0.22709(8) 0.0140(3) Uani 1 1 d . . . . .
N1 N 0.48765(14) 0.81663(10) 0.87677(8) 0.0164(3) Uani 1 1 d . . . . .
F1 F 0.30841(15) 0.56959(12) 1.16078(10) 0.0615(4) Uani 1 1 d . . . . .
N5 N 0.08497(16) 0.40319(11) 0.95093(11) 0.0298(4) Uani 1 1 d . . . . .
F5 F 0.81124(14) 0.61026(12) 0.65426(10) 0.0655(5) Uani 1 1 d . . . . .
C24 C 1.10167(16) 0.81267(11) 0.22433(9) 0.0142(3) Uani 1 1 d . . . . .
C23 C 1.12722(16) 0.77722(12) 0.30913(9) 0.0159(3) Uani 1 1 d . . . . .
C9 C 0.30891(17) 0.86978(11) 0.64981(9) 0.0164(3) Uani 1 1 d . . . . .
C29 C 0.79951(16) 0.86426(11) 0.15490(9) 0.0137(3) Uani 1 1 d . . . . .
C4 C 0.59200(17) 0.81814(11) 0.74056(10) 0.0178(3) Uani 1 1 d . . . . .
C36 C 0.64478(17) 0.47811(12) 0.42347(10) 0.0191(3) Uani 1 1 d . . . . .
C28 C 0.94249(16) 0.85364(11) 0.14865(9) 0.0135(3) Uani 1 1 d . . . . .
C27 C 1.03394(17) 0.87008(12) 0.07730(9) 0.0180(3) Uani 1 1 d . . . . .
H27 H 1.009031 0.891527 0.026800 0.022 Uiso 1 1 calc R U . . .
C18 C 0.21935(18) 0.62950(12) 0.81492(10) 0.0211(3) Uani 1 1 d . . . . .
H18 H 0.225940 0.664574 0.760108 0.025 Uiso 1 1 calc R U . . .
C31 C 0.59588(16) 0.91754(12) 0.31003(10) 0.0178(3) Uani 1 1 d . . . . .
H31A H 0.504021 0.922937 0.334795 0.021 Uiso 1 1 calc R U . . .
H31B H 0.633218 0.980498 0.277416 0.021 Uiso 1 1 calc R U . . .
C16 C 0.14985(17) 0.48687(12) 0.92159(12) 0.0227(4) Uani 1 1 d . . . . .
C34 C 0.70744(18) 0.62202(12) 0.31781(10) 0.0212(3) Uani 1 1 d . . . . .
H34 H 0.702574 0.660206 0.265483 0.025 Uiso 1 1 calc R U . . .
C25 C 1.19916(16) 0.82537(12) 0.15506(10) 0.0184(3) Uani 1 1 d . . . . .
H25 H 1.287231 0.814400 0.158501 0.022 Uiso 1 1 calc R U . . .
C38 C 0.78668(18) 0.59731(13) 0.43241(10) 0.0219(4) Uani 1 1 d . . . . .
H38 H 0.838467 0.617850 0.462703 0.026 Uiso 1 1 calc R U . . .
C14 C 0.25952(17) 0.61595(12) 0.93947(10) 0.0202(3) Uani 1 1 d . . . . .
H14 H 0.294251 0.641621 0.974227 0.024 Uiso 1 1 calc R U . . .
O3 O 0.64214(17) 0.68177(13) 1.08656(15) 0.0686(7) Uani 1 1 d . . . . .
C26 C 1.16337(17) 0.85439(12) 0.08144(10) 0.0205(3) Uani 1 1 d . . . . .
H26 H 1.227535 0.863709 0.033285 0.025 Uiso 1 1 calc R U . . .
C30 C 0.59856(16) 0.85767(12) 0.25402(10) 0.0166(3) Uani 1 1 d . . . . .
H30A H 0.548130 0.797912 0.283220 0.020 Uiso 1 1 calc R U . . .
H30B H 0.560185 0.889803 0.207460 0.020 Uiso 1 1 calc R U . . .
C33 C 0.74940(19) 0.89677(13) 0.07920(10) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.60240(16) 0.78923(12) 0.82883(10) 0.0188(3) Uani 1 1 d . . . . .
C35 C 0.64144(19) 0.53722(12) 0.34577(11) 0.0231(4) Uani 1 1 d . . . . .
H35 H 0.593260 0.517931 0.313025 0.028 Uiso 1 1 calc R U . . .
C11 C 0.08595(16) 0.93567(12) 0.78801(10) 0.0177(3) Uani 1 1 d . . . . .
H11A H -0.007322 0.945032 0.805841 0.021 Uiso 1 1 calc R U . . .
H11B H 0.129639 0.996708 0.754919 0.021 Uiso 1 1 calc R U . . .
C10 C 0.09679(16) 0.87158(12) 0.73539(10) 0.0189(3) Uani 1 1 d . . . . .
H10A H 0.041237 0.813881 0.764012 0.023 Uiso 1 1 calc R U . . .
H10B H 0.068443 0.902365 0.684603 0.023 Uiso 1 1 calc R U . . .
C8 C 0.44879(17) 0.85508(11) 0.65313(9) 0.0168(3) Uani 1 1 d . . . . .
C5 C 0.69816(18) 0.82602(13) 0.67665(11) 0.0253(4) Uani 1 1 d . . . . .
H5 H 0.783661 0.815427 0.685938 0.030 Uiso 1 1 calc R U . . .
C7 C 0.54985(19) 0.86548(12) 0.58724(10) 0.0233(4) Uani 1 1 d . . . . .
H7 H 0.533709 0.883209 0.534288 0.028 Uiso 1 1 calc R U . . .
C37 C 0.72476(18) 0.51115(13) 0.46540(10) 0.0228(4) Uani 1 1 d . . . . .
H37 H 0.735535 0.473403 0.516656 0.027 Uiso 1 1 calc R U . . .
C6 C 0.67505(19) 0.84961(14) 0.59972(11) 0.0276(4) Uani 1 1 d . . . . .
H6A H 0.745192 0.854992 0.555179 0.033 Uiso 1 1 calc R U . . .
C32 C 1.14973(19) 0.67406(13) 0.32907(11) 0.0238(4) Uani 1 1 d . . . . .
H32A H 1.161304 0.650314 0.384693 0.036 Uiso 1 1 calc R U . . .
H32B H 1.228046 0.664796 0.292312 0.036 Uiso 1 1 calc R U . . .
H32C H 1.074282 0.640847 0.322994 0.036 Uiso 1 1 calc R U . . .
C17 C 0.16294(19) 0.54161(13) 0.84037(12) 0.0251(4) Uani 1 1 d . . . . .
H17 H 0.132418 0.517174 0.803450 0.030 Uiso 1 1 calc R U . . .
C15 C 0.20593(17) 0.52712(13) 0.97022(11) 0.0233(4) Uani 1 1 d . . . . .
H15 H 0.206441 0.492500 1.024302 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2747(2) 0.90503(13) 0.56900(10) 0.0241(4) Uani 1 1 d . . . . .
H13A H 0.179678 0.904592 0.575616 0.036 Uiso 1 1 calc R U . . .
H13B H 0.309305 0.865205 0.536258 0.036 Uiso 1 1 calc R U . . .
H13C H 0.312632 0.968405 0.542145 0.036 Uiso 1 1 calc R U . . .
C12 C 0.61393(19) 0.68470(13) 0.85948(12) 0.0259(4) Uani 1 1 d . . . . .
H12A H 0.617249 0.666497 0.916676 0.039 Uiso 1 1 calc R U . . .
H12B H 0.693737 0.668023 0.828810 0.039 Uiso 1 1 calc R U . . .
H12C H 0.538209 0.652534 0.852600 0.039 Uiso 1 1 calc R U . . .
C1 C 0.51187(18) 0.91392(12) 0.87275(10) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.445480 0.930421 0.913605 0.025 Uiso 1 1 calc R U . . .
H1B H 0.506724 0.955515 0.818879 0.025 Uiso 1 1 calc R U . . .
C40 C 0.5908(2) 0.33277(14) 0.53232(12) 0.0310(4) Uani 1 1 d . . . . .
H40A H 0.679969 0.312465 0.526321 0.047 Uiso 1 1 calc R U . . .
H40B H 0.528845 0.278870 0.548038 0.047 Uiso 1 1 calc R U . . .
H40C H 0.574917 0.364052 0.573909 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6470(2) 0.92462(15) 0.88867(12) 0.0303(4) Uani 1 1 d . . . . .
H2A H 0.644966 0.903265 0.947200 0.036 Uiso 1 1 calc R U . . .
H2B H 0.681240 0.990086 0.866495 0.036 Uiso 1 1 calc R U . . .
C21 C 1.03866(17) 0.88780(12) 0.37461(10) 0.0204(3) Uani 1 1 d . . . . .
H21A H 0.978055 0.894961 0.422556 0.024 Uiso 1 1 calc R U . . .
H21B H 1.022738 0.935737 0.326321 0.024 Uiso 1 1 calc R U . . .
C41 C 0.4367(2) 0.57379(14) 1.13634(12) 0.0312(4) Uani 1 1 d . . . . .
C42 C 0.9271(2) 0.61407(16) 0.67265(13) 0.0349(5) Uani 1 1 d . . . . .
C39 C 0.4954(2) 0.36446(15) 0.41047(14) 0.0379(5) Uani 1 1 d . . . . .
H39A H 0.440009 0.413467 0.388544 0.057 Uiso 1 1 calc R U . . .
H39B H 0.440473 0.309654 0.445775 0.057 Uiso 1 1 calc R U . . .
H39C H 0.552255 0.348445 0.366175 0.057 Uiso 1 1 calc R U . . .
C22 C 1.17890(18) 0.89877(14) 0.38241(11) 0.0267(4) Uani 1 1 d . . . . .
H22A H 1.188295 0.867930 0.438313 0.032 Uiso 1 1 calc R U . . .
H22B H 1.207782 0.965024 0.367266 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0863(2) 0.34331(14) 1.03183(15) 0.0389(5) Uani 1 1 d . . . . .
H19A H 0.174699 0.323565 1.034254 0.058 Uiso 1 1 calc R U . . .
H19B H 0.026356 0.288800 1.044881 0.058 Uiso 1 1 calc R U . . .
H19C H 0.058730 0.377303 1.070723 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0304(3) 0.36437(17) 0.89864(17) 0.0493(7) Uani 1 1 d . . . . .
H20A H -0.019715 0.410560 0.867464 0.074 Uiso 1 1 calc R U . . .
H20B H -0.027128 0.309684 0.931162 0.074 Uiso 1 1 calc R U . . .
H20C H 0.100939 0.346530 0.861813 0.074 Uiso 1 1 calc R U . . .
H6 H 1.018(2) 0.7541(14) 0.4142(12) 0.022(5) Uiso 1 1 d . . . . .
H1 H 0.482(2) 0.7838(15) 0.9264(13) 0.024(5) Uiso 1 1 d . . . . .
H33A H 0.795(2) 0.9535(17) 0.0459(14) 0.035(6) Uiso 1 1 d . . . . .
H33B H 0.656(2) 0.9016(15) 0.0884(13) 0.032(6) Uiso 1 1 d . . . . .
H33C H 0.769(2) 0.8526(17) 0.0501(14) 0.039(7) Uiso 1 1 d . . . . .


_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
Zn2 S4 2.2948(5) . ?
Zn2 N7 2.1001(13) . ?
Zn2 N9 2.0316(14) . ?
Zn2 N6 2.2217(14) . ?
Zn2 N8 2.1525(13) . ?
Zn1 S2 2.2893(5) . ?
Zn1 N2 2.1006(13) . ?
Zn1 N4 2.0280(14) . ?
Zn1 N3 2.1525(13) . ?
Zn1 N1 2.2368(14) . ?
S2 C11 1.8293(17) . ?
S4 C31 1.8321(17) . ?
S6 O4 1.4344(14) . ?
S6 O5 1.4382(15) . ?
S6 O6 1.4454(14) . ?
S6 C42 1.816(2) . ?
S3 C23 1.8595(17) . ?
S3 C22 1.808(2) . ?
S5 O2 1.4340(15) . ?
S5 O1 1.4435(16) . ?
S5 O3 1.4215(17) . ?
S5 C41 1.810(2) . ?
S1 C3 1.8574(18) . ?
S1 C2 1.806(2) . ?
F3 C41 1.335(2) . ?
F6 C42 1.343(3) . ?
F4 C42 1.330(3) . ?
N7 C24 1.322(2) . ?
N7 C28 1.3492(19) . ?
N2 C4 1.324(2) . ?
N2 C8 1.349(2) . ?
N9 C34 1.348(2) . ?
N9 C38 1.352(2) . ?
N6 C23 1.472(2) . ?
N6 C21 1.477(2) . ?
N6 H6 0.88(2) . ?
N4 C18 1.350(2) . ?
N4 C14 1.350(2) . ?
F2 C41 1.323(2) . ?
N3 C9 1.271(2) . ?
N3 C10 1.451(2) . ?
N10 C36 1.348(2) . ?
N10 C40 1.457(2) . ?
N10 C39 1.443(3) . ?
N8 C29 1.2731(19) . ?
N8 C30 1.449(2) . ?
N1 C3 1.465(2) . ?
N1 C1 1.475(2) . ?
N1 H1 0.87(2) . ?
F1 C41 1.324(3) . ?
N5 C16 1.345(2) . ?
N5 C19 1.458(3) . ?
N5 C20 1.444(3) . ?
F5 C42 1.327(3) . ?
C24 C23 1.523(2) . ?
C24 C25 1.397(2) . ?
C23 C32 1.527(2) . ?
C9 C8 1.495(2) . ?
C9 C13 1.494(2) . ?
C29 C28 1.494(2) . ?
C29 C33 1.492(2) . ?
C4 C3 1.526(2) . ?
C4 C5 1.399(2) . ?
C36 C35 1.413(2) . ?
C36 C37 1.411(3) . ?
C28 C27 1.384(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.392(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.366(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.532(2) . ?
C16 C17 1.415(3) . ?
C16 C15 1.411(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.364(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.365(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(3) . ?
C26 H26 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C33 H33A 0.95(2) . ?
C33 H33B 0.97(2) . ?
C33 H33C 0.96(2) . ?
C3 C12 1.528(2) . ?
C35 H35 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.528(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8 C7 1.383(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(3) . ?
C37 H37 0.9500 . ?
C6 H6A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.520(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
N7 Zn2 S4 136.28(4) . . ?
N7 Zn2 N6 75.10(5) . . ?
N7 Zn2 N8 73.93(5) . . ?
N9 Zn2 S4 112.73(4) . . ?
N9 Zn2 N7 108.63(5) . . ?
N9 Zn2 N6 102.80(6) . . ?
N9 Zn2 N8 100.03(5) . . ?
N6 Zn2 S4 108.10(4) . . ?
N8 Zn2 S4 85.42(4) . . ?
N8 Zn2 N6 146.02(5) . . ?
N2 Zn1 S2 137.52(4) . . ?
N2 Zn1 N3 74.18(5) . . ?
N2 Zn1 N1 74.42(5) . . ?
N4 Zn1 S2 114.64(4) . . ?
N4 Zn1 N2 105.87(5) . . ?
N4 Zn1 N3 101.18(5) . . ?
N4 Zn1 N1 101.98(5) . . ?
N3 Zn1 S2 85.68(4) . . ?
N3 Zn1 N1 144.96(5) . . ?
N1 Zn1 S2 107.74(4) . . ?
C11 S2 Zn1 97.56(5) . . ?
C31 S4 Zn2 97.68(5) . . ?
O4 S6 O5 115.59(9) . . ?
O4 S6 O6 114.67(9) . . ?
O4 S6 C42 103.23(9) . . ?
O5 S6 O6 114.18(9) . . ?
O5 S6 C42 104.11(10) . . ?
O6 S6 C42 102.79(10) . . ?
C22 S3 C23 93.32(8) . . ?
O2 S5 O1 113.75(9) . . ?
O2 S5 C41 103.55(10) . . ?
O1 S5 C41 102.43(10) . . ?
O3 S5 O2 116.06(12) . . ?
O3 S5 O1 115.20(13) . . ?
O3 S5 C41 103.36(11) . . ?
C2 S1 C3 93.13(9) . . ?
C24 N7 Zn2 120.60(10) . . ?
C24 N7 C28 120.93(13) . . ?
C28 N7 Zn2 118.32(11) . . ?
C4 N2 Zn1 120.73(11) . . ?
C4 N2 C8 121.16(14) . . ?
C8 N2 Zn1 117.99(11) . . ?
C34 N9 Zn2 120.39(11) . . ?
C34 N9 C38 115.66(15) . . ?
C38 N9 Zn2 122.28(12) . . ?
Zn2 N6 H6 115.0(14) . . ?
C23 N6 Zn2 110.86(10) . . ?
C23 N6 C21 108.94(13) . . ?
C23 N6 H6 106.6(14) . . ?
C21 N6 Zn2 107.40(10) . . ?
C21 N6 H6 107.8(14) . . ?
C18 N4 Zn1 120.12(11) . . ?
C14 N4 Zn1 123.05(12) . . ?
C14 N4 C18 115.92(15) . . ?
C9 N3 Zn1 119.53(12) . . ?
C9 N3 C10 126.79(14) . . ?
C10 N3 Zn1 112.63(10) . . ?
C36 N10 C40 120.66(16) . . ?
C36 N10 C39 120.48(16) . . ?
C39 N10 C40 118.18(16) . . ?
C29 N8 Zn2 119.83(11) . . ?
C29 N8 C30 127.42(14) . . ?
C30 N8 Zn2 112.28(9) . . ?
Zn1 N1 H1 116.0(14) . . ?
C3 N1 Zn1 110.41(10) . . ?
C3 N1 C1 108.12(14) . . ?
C3 N1 H1 107.3(14) . . ?
C1 N1 Zn1 108.02(10) . . ?
C1 N1 H1 106.7(14) . . ?
C16 N5 C19 121.06(18) . . ?
C16 N5 C20 120.34(19) . . ?
C20 N5 C19 117.84(18) . . ?
N7 C24 C23 115.25(13) . . ?
N7 C24 C25 121.57(14) . . ?
C25 C24 C23 123.05(15) . . ?
N6 C23 S3 106.79(11) . . ?
N6 C23 C24 110.16(13) . . ?
N6 C23 C32 111.05(14) . . ?
C24 C23 S3 108.52(11) . . ?
C24 C23 C32 109.32(14) . . ?
C32 C23 S3 110.95(12) . . ?
N3 C9 C8 113.91(14) . . ?
N3 C9 C13 127.85(17) . . ?
C13 C9 C8 118.24(14) . . ?
N8 C29 C28 113.69(13) . . ?
N8 C29 C33 127.71(15) . . ?
C33 C29 C28 118.59(14) . . ?
N2 C4 C3 114.98(14) . . ?
N2 C4 C5 121.26(16) . . ?
C5 C4 C3 123.69(16) . . ?
N10 C36 C35 122.22(17) . . ?
N10 C36 C37 122.24(16) . . ?
C37 C36 C35 115.52(16) . . ?
N7 C28 C29 114.07(13) . . ?
N7 C28 C27 120.88(15) . . ?
C27 C28 C29 125.05(14) . . ?
C28 C27 H27 120.9 . . ?
C28 C27 C26 118.27(15) . . ?
C26 C27 H27 120.9 . . ?
N4 C18 H18 118.0 . . ?
N4 C18 C17 124.01(16) . . ?
C17 C18 H18 118.0 . . ?
S4 C31 H31A 108.7 . . ?
S4 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C30 C31 S4 114.17(12) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
N5 C16 C17 122.13(18) . . ?
N5 C16 C15 122.31(18) . . ?
C15 C16 C17 115.53(16) . . ?
N9 C34 H34 117.8 . . ?
N9 C34 C35 124.41(16) . . ?
C35 C34 H34 117.8 . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.86(16) . . ?
C26 C25 H25 121.1 . . ?
N9 C38 H38 117.9 . . ?
N9 C38 C37 124.24(17) . . ?
C37 C38 H38 117.9 . . ?
N4 C14 H14 117.9 . . ?
N4 C14 C15 124.27(17) . . ?
C15 C14 H14 117.9 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.46(15) . . ?
C25 C26 H26 119.8 . . ?
N8 C30 C31 106.60(13) . . ?
N8 C30 H30A 110.4 . . ?
N8 C30 H30B 110.4 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C29 C33 H33A 109.6(14) . . ?
C29 C33 H33B 113.5(13) . . ?
C29 C33 H33C 108.3(14) . . ?
H33A C33 H33B 111.6(19) . . ?
H33A C33 H33C 106.6(19) . . ?
H33B C33 H33C 106.9(19) . . ?
N1 C3 S1 106.76(12) . . ?
N1 C3 C4 109.50(13) . . ?
N1 C3 C12 110.53(14) . . ?
C4 C3 S1 108.91(11) . . ?
C4 C3 C12 110.09(15) . . ?
C12 C3 S1 110.98(12) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 119.98(16) . . ?
C34 C35 H35 120.0 . . ?
S2 C11 H11A 108.7 . . ?
S2 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C10 C11 S2 114.29(12) . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
N3 C10 C11 106.77(13) . . ?
N3 C10 H10A 110.4 . . ?
N3 C10 H10B 110.4 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
N2 C8 C9 114.16(14) . . ?
N2 C8 C7 120.41(17) . . ?
C7 C8 C9 125.41(15) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.05(18) . . ?
C6 C5 H5 121.0 . . ?
C8 C7 H7 120.5 . . ?
C8 C7 C6 118.90(17) . . ?
C6 C7 H7 120.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.07(16) . . ?
C38 C37 H37 120.0 . . ?
C5 C6 C7 120.19(16) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C17 C16 120.14(17) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 119.94(16) . . ?
C14 C15 H15 120.0 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
N1 C1 C2 108.12(15) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N10 C40 H40A 109.5 . . ?
N10 C40 H40B 109.5 . . ?
N10 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S1 C2 H2A 110.7 . . ?
S1 C2 H2B 110.7 . . ?
C1 C2 S1 105.05(13) . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N6 C21 H21A 110.1 . . ?
N6 C21 H21B 110.1 . . ?
N6 C21 C22 108.13(15) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
F3 C41 S5 111.43(14) . . ?
F2 C41 S5 112.37(14) . . ?
F2 C41 F3 106.90(18) . . ?
F2 C41 F1 107.61(19) . . ?
F1 C41 S5 111.34(16) . . ?
F1 C41 F3 106.90(18) . . ?
F6 C42 S6 110.66(16) . . ?
F4 C42 S6 111.89(15) . . ?
F4 C42 F6 107.02(18) . . ?
F5 C42 S6 111.79(15) . . ?
F5 C42 F6 106.82(19) . . ?
F5 C42 F4 108.4(2) . . ?
N10 C39 H39A 109.5 . . ?
N10 C39 H39B 109.5 . . ?
N10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S3 C22 H22A 110.8 . . ?
S3 C22 H22B 110.8 . . ?
C21 C22 S3 104.85(12) . . ?
C21 C22 H22A 110.8 . . ?
C21 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
Zn2 S4 C31 C30 26.70(12) . . . . ?
Zn2 N7 C24 C23 -2.35(19) . . . . ?
Zn2 N7 C24 C25 173.67(12) . . . . ?
Zn2 N7 C28 C29 4.27(18) . . . . ?
Zn2 N7 C28 C27 -175.55(12) . . . . ?
Zn2 N9 C34 C35 -163.43(15) . . . . ?
Zn2 N9 C38 C37 163.48(15) . . . . ?
Zn2 N6 C23 S3 147.57(7) . . . . ?
Zn2 N6 C23 C24 29.92(15) . . . . ?
Zn2 N6 C23 C32 -91.35(13) . . . . ?
Zn2 N6 C21 C22 -165.98(11) . . . . ?
Zn2 N8 C29 C28 -1.41(18) . . . . ?
Zn2 N8 C29 C33 177.75(13) . . . . ?
Zn2 N8 C30 C31 51.00(15) . . . . ?
Zn1 S2 C11 C10 28.43(12) . . . . ?
Zn1 N2 C4 C3 -2.5(2) . . . . ?
Zn1 N2 C4 C5 174.54(13) . . . . ?
Zn1 N2 C8 C9 5.43(18) . . . . ?
Zn1 N2 C8 C7 -175.75(12) . . . . ?
Zn1 N4 C18 C17 -166.87(15) . . . . ?
Zn1 N4 C14 C15 167.14(14) . . . . ?
Zn1 N3 C9 C8 2.28(19) . . . . ?
Zn1 N3 C9 C13 -176.73(13) . . . . ?
Zn1 N3 C10 C11 49.19(15) . . . . ?
Zn1 N1 C3 S1 150.99(7) . . . . ?
Zn1 N1 C3 C4 33.24(16) . . . . ?
Zn1 N1 C3 C12 -88.20(14) . . . . ?
Zn1 N1 C1 C2 -166.86(11) . . . . ?
S2 C11 C10 N3 -51.82(16) . . . . ?
S4 C31 C30 N8 -51.63(16) . . . . ?
O4 S6 C42 F6 62.64(17) . . . . ?
O4 S6 C42 F4 -56.61(18) . . . . ?
O4 S6 C42 F5 -178.42(17) . . . . ?
O2 S5 C41 F3 178.91(15) . . . . ?
O2 S5 C41 F2 -61.14(18) . . . . ?
O2 S5 C41 F1 59.66(16) . . . . ?
N7 C24 C23 S3 -135.80(13) . . . . ?
N7 C24 C23 N6 -19.2(2) . . . . ?
N7 C24 C23 C32 103.07(17) . . . . ?
N7 C24 C25 C26 1.8(3) . . . . ?
N7 C28 C27 C26 1.7(2) . . . . ?
O5 S6 C42 F6 -58.47(17) . . . . ?
O5 S6 C42 F4 -177.72(15) . . . . ?
O5 S6 C42 F5 60.47(19) . . . . ?
O6 S6 C42 F6 -177.82(15) . . . . ?
O6 S6 C42 F4 62.92(17) . . . . ?
O6 S6 C42 F5 -58.89(19) . . . . ?
N2 C4 C3 S1 -137.92(13) . . . . ?
N2 C4 C3 N1 -21.5(2) . . . . ?
N2 C4 C3 C12 100.19(17) . . . . ?
N2 C4 C5 C6 1.0(3) . . . . ?
N2 C8 C7 C6 1.2(3) . . . . ?
N9 C34 C35 C36 0.5(3) . . . . ?
N9 C38 C37 C36 -1.2(3) . . . . ?
N6 C21 C22 S3 39.48(16) . . . . ?
N4 C18 C17 C16 0.5(3) . . . . ?
N4 C14 C15 C16 -1.8(3) . . . . ?
N3 C9 C8 N2 -5.0(2) . . . . ?
N3 C9 C8 C7 176.30(16) . . . . ?
N10 C36 C35 C34 175.26(17) . . . . ?
N10 C36 C37 C38 -174.94(17) . . . . ?
O1 S5 C41 F3 60.39(17) . . . . ?
O1 S5 C41 F2 -179.66(16) . . . . ?
O1 S5 C41 F1 -58.86(16) . . . . ?
N8 C29 C28 N7 -1.8(2) . . . . ?
N8 C29 C28 C27 177.99(16) . . . . ?
N1 C1 C2 S1 38.42(17) . . . . ?
N5 C16 C17 C18 174.09(17) . . . . ?
N5 C16 C15 C14 -173.52(17) . . . . ?
C24 N7 C28 C29 179.76(14) . . . . ?
C24 N7 C28 C27 -0.1(2) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C23 S3 C22 C21 -18.93(13) . . . . ?
C23 N6 C21 C22 -45.84(17) . . . . ?
C23 C24 C25 C26 177.47(16) . . . . ?
C9 N3 C10 C11 -118.97(18) . . . . ?
C9 C8 C7 C6 179.85(17) . . . . ?
C29 N8 C30 C31 -121.02(17) . . . . ?
C29 C28 C27 C26 -178.11(16) . . . . ?
C4 N2 C8 C9 -178.52(14) . . . . ?
C4 N2 C8 C7 0.3(2) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C28 N7 C24 C23 -177.73(14) . . . . ?
C28 N7 C24 C25 -1.7(2) . . . . ?
C28 C27 C26 C25 -1.6(3) . . . . ?
C18 N4 C14 C15 -1.9(3) . . . . ?
C34 N9 C38 C37 -1.8(3) . . . . ?
C25 C24 C23 S3 48.25(19) . . . . ?
C25 C24 C23 N6 164.83(15) . . . . ?
C25 C24 C23 C32 -72.9(2) . . . . ?
C38 N9 C34 C35 2.1(3) . . . . ?
C14 N4 C18 C17 2.5(3) . . . . ?
O3 S5 C41 F3 -59.64(19) . . . . ?
O3 S5 C41 F2 60.3(2) . . . . ?
O3 S5 C41 F1 -178.89(17) . . . . ?
C30 N8 C29 C28 170.08(14) . . . . ?
C30 N8 C29 C33 -10.8(3) . . . . ?
C33 C29 C28 N7 178.94(14) . . . . ?
C33 C29 C28 C27 -1.3(2) . . . . ?
C3 S1 C2 C1 -16.29(14) . . . . ?
C3 N1 C1 C2 -47.37(18) . . . . ?
C3 C4 C5 C6 177.74(17) . . . . ?
C35 C36 C37 C38 3.6(3) . . . . ?
C10 N3 C9 C8 169.70(15) . . . . ?
C10 N3 C9 C13 -9.3(3) . . . . ?
C8 N2 C4 C3 -178.41(15) . . . . ?
C8 N2 C4 C5 -1.4(3) . . . . ?
C8 C7 C6 C5 -1.5(3) . . . . ?
C5 C4 C3 S1 45.2(2) . . . . ?
C5 C4 C3 N1 161.55(16) . . . . ?
C5 C4 C3 C12 -76.7(2) . . . . ?
C37 C36 C35 C34 -3.3(3) . . . . ?
C17 C16 C15 C14 4.6(3) . . . . ?
C15 C16 C17 C18 -4.1(3) . . . . ?
C13 C9 C8 N2 174.16(15) . . . . ?
C13 C9 C8 C7 -4.6(3) . . . . ?
C1 N1 C3 S1 33.01(15) . . . . ?
C1 N1 C3 C4 -84.74(16) . . . . ?
C1 N1 C3 C12 153.82(14) . . . . ?
C40 N10 C36 C35 173.11(17) . . . . ?
C40 N10 C36 C37 -8.4(3) . . . . ?
C2 S1 C3 N1 -9.05(12) . . . . ?
C2 S1 C3 C4 109.09(13) . . . . ?
C2 S1 C3 C12 -129.56(13) . . . . ?
C21 N6 C23 S3 29.59(15) . . . . ?
C21 N6 C23 C24 -88.06(16) . . . . ?
C21 N6 C23 C32 150.67(14) . . . . ?
C39 N10 C36 C35 2.7(3) . . . . ?
C39 N10 C36 C37 -178.80(18) . . . . ?
C22 S3 C23 N6 -5.43(12) . . . . ?
C22 S3 C23 C24 113.30(12) . . . . ?
C22 S3 C23 C32 -126.57(13) . . . . ?
C19 N5 C16 C17 172.40(18) . . . . ?
C19 N5 C16 C15 -9.6(3) . . . . ?
C20 N5 C16 C17 2.6(3) . . . . ?
C20 N5 C16 C15 -179.35(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ls_37_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2167688'
loop_
_audit_author_name
_audit_author_address
'Allen Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H54 Fe3 N9 S6, 3(C F3 O3 S)'
_chemical_formula_sum            'C42 H54 F9 Fe3 N9 O9 S9'
_chemical_formula_weight         1456.03

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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1614(6)
_cell_length_b                   12.5289(6)
_cell_length_c                   23.8236(12)
_cell_angle_alpha                92.007(2)
_cell_angle_beta                 104.281(2)
_cell_angle_gamma                116.2180(10)
_cell_volume                     3112.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    1.074
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7894
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_process_details   'SADABS (Krause et al, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            72038
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.789
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15452
_reflns_number_gt                11619
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
Diffuse, disordered solvent was accounted for using the SQUEEZE routine
as implemented in PLATON (Spek, 2020). A void space of 269 A^3 
accounting for 60 electrons was corrected for in the final analysis
(see SQUEEZE data at the end of this CIF).

One triflate anion was foudn to have disordered fluorine atoms. These
were modeled at 0.66:34 occupancy. A second triflate was found to be
positionally disordered. The whole triflate was located shifted ~0.7 A.
This triflate anion was modeled at 073:0.27 occupancy and the minor 
component was restrained to have similar distances and angles as the 
majority component. Displacement parameters in the disordered components
were restrained to have simlar values.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+12.2934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15452
_refine_ls_number_parameters     837
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_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
Fe1 Fe 0.74758(6) 0.11833(5) 0.27004(3) 0.01569(13) Uani 1 1 d . . . . .
Fe2 Fe 0.56356(6) 0.31801(7) 0.31031(3) 0.02571(17) Uani 1 1 d . . . . .
Fe3 Fe 0.80874(6) 0.42536(5) 0.20639(3) 0.01630(14) Uani 1 1 d . . . . .
S1 S 0.60423(11) 0.14891(12) 0.31155(5) 0.0273(3) Uani 1 1 d . . . . .
S2 S 0.57505(13) -0.21896(12) 0.12402(6) 0.0337(3) Uani 1 1 d . . . . .
S3 S 0.70338(11) 0.46813(10) 0.26688(5) 0.0224(2) Uani 1 1 d . . . . .
S4 S 0.12156(11) 0.16358(12) 0.26053(6) 0.0330(3) Uani 1 1 d . . . . .
S5 S 0.88732(10) 0.28604(9) 0.23639(4) 0.0172(2) Uani 1 1 d . . . . .
S6 S 0.56191(12) 0.37355(11) 0.01343(5) 0.0269(3) Uani 1 1 d . . . . .
N1 N 0.8082(3) -0.0157(3) 0.27037(15) 0.0160(7) Uani 1 1 d . . . . .
N2 N 0.8407(4) 0.1243(3) 0.36063(16) 0.0233(8) Uani 1 1 d . . . . .
N3 N 0.6255(3) -0.0145(3) 0.18815(16) 0.0190(7) Uani 1 1 d . . . . .
H3N H 0.592597 0.024363 0.156964 0.023 Uiso 1 1 calc R U . . .
N4 N 0.4584(4) 0.2903(3) 0.37094(16) 0.0210(8) Uani 1 1 d . . . . .
N5 N 0.6970(4) 0.4324(4) 0.39059(16) 0.0229(8) Uani 1 1 d . . . . .
N6 N 0.3618(3) 0.2284(3) 0.25646(16) 0.0205(8) Uani 1 1 d . . . . .
H6N H 0.352751 0.172478 0.222667 0.025 Uiso 1 1 calc R U . . .
N7 N 0.8483(3) 0.5569(3) 0.15056(15) 0.0183(7) Uani 1 1 d . . . . .
N8 N 1.0094(3) 0.5483(3) 0.24038(15) 0.0181(7) Uani 1 1 d . . . . .
N9 N 0.6526(3) 0.3441(3) 0.12285(15) 0.0181(7) Uani 1 1 d . . . . .
H9N H 0.572586 0.284140 0.130736 0.022 Uiso 1 1 calc R U . . .
C1 C 0.8811(4) -0.0239(4) 0.32153(18) 0.0191(9) Uani 1 1 d . . . . .
C2 C 0.9363(4) -0.0988(4) 0.3234(2) 0.0248(10) Uani 1 1 d . . . . .
H2 H 0.987964 -0.103210 0.359455 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9146(4) -0.1687(4) 0.2709(2) 0.0261(10) Uani 1 1 d . . . . .
H3 H 0.954028 -0.219363 0.270746 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8360(5) -0.1637(4) 0.2195(2) 0.0254(10) Uani 1 1 d . . . . .
H4 H 0.817411 -0.213334 0.183890 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7842(4) -0.0843(4) 0.22089(18) 0.0187(8) Uani 1 1 d . . . . .
C6 C 0.8873(4) 0.0512(4) 0.37327(19) 0.0249(10) Uani 1 1 d . . . . .
C7 C 0.8185(5) 0.1911(5) 0.4045(2) 0.0304(11) Uani 1 1 d . . . . .
H7A H 0.863514 0.278797 0.403835 0.037 Uiso 1 1 calc R U . . .
H7B H 0.850757 0.176314 0.444249 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6747(5) 0.1466(5) 0.3888(2) 0.0327(11) Uani 1 1 d . . . . .
H8A H 0.657287 0.198021 0.414140 0.039 Uiso 1 1 calc R U . . .
H8B H 0.632933 0.063200 0.396801 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9386(6) 0.0301(7) 0.4338(2) 0.0447(15) Uani 1 1 d . . . . .
H9A H 0.966687 0.101639 0.462594 0.067 Uiso 1 1 calc R U . . .
H9B H 1.011338 0.014696 0.435032 0.067 Uiso 1 1 calc R U . . .
H9C H 0.871012 -0.039739 0.443231 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6961(4) -0.0701(4) 0.16724(19) 0.0215(9) Uani 1 1 d . . . . .
C11 C 0.4505(5) -0.2214(5) 0.1537(2) 0.0373(12) Uani 1 1 d . . . . .
H11A H 0.383422 -0.214337 0.123144 0.045 Uiso 1 1 calc R U . . .
H11B H 0.410256 -0.297379 0.169089 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5177(4) -0.1131(4) 0.2032(2) 0.0254(10) Uani 1 1 d . . . . .
H12A H 0.456070 -0.084981 0.208681 0.030 Uiso 1 1 calc R U . . .
H12B H 0.550572 -0.136645 0.240417 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7737(5) 0.0066(5) 0.1288(2) 0.0289(10) Uani 1 1 d . . . . .
H13A H 0.816697 -0.034087 0.114546 0.043 Uiso 1 1 calc R U . . .
H13B H 0.837925 0.085556 0.152014 0.043 Uiso 1 1 calc R U . . .
H13C H 0.716160 0.017369 0.095331 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5220(5) 0.3450(4) 0.4274(2) 0.0256(10) Uani 1 1 d . . . . .
C15 C 0.4602(6) 0.3245(5) 0.4704(2) 0.0383(13) Uani 1 1 d . . . . .
H15 H 0.505484 0.362535 0.510083 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3282(6) 0.2456(6) 0.4535(3) 0.0503(17) Uani 1 1 d . . . . .
H16 H 0.282730 0.228833 0.481960 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2644(5) 0.1922(6) 0.3955(3) 0.0420(14) Uani 1 1 d . . . . .
H17 H 0.174721 0.139759 0.383418 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3340(4) 0.2169(4) 0.3551(2) 0.0237(9) Uani 1 1 d . . . . .
C19 C 0.6611(5) 0.4299(4) 0.4371(2) 0.0259(10) Uani 1 1 d . . . . .
C20 C 0.8263(4) 0.5143(4) 0.3882(2) 0.0265(10) Uani 1 1 d . . . . .
H20A H 0.874432 0.468491 0.386443 0.032 Uiso 1 1 calc R U . . .
H20B H 0.872979 0.576413 0.424024 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8168(5) 0.5743(4) 0.3343(2) 0.0273(10) Uani 1 1 d . . . . .
H21A H 0.902706 0.615928 0.328355 0.033 Uiso 1 1 calc R U . . .
H21B H 0.789751 0.636144 0.341278 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7417(5) 0.5016(5) 0.4972(2) 0.0349(12) Uani 1 1 d . . . . .
H22A H 0.691590 0.527974 0.515110 0.052 Uiso 1 1 calc R U . . .
H22B H 0.817564 0.572304 0.493890 0.052 Uiso 1 1 calc R U . . .
H22C H 0.768657 0.451251 0.521709 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2743(4) 0.1566(4) 0.2901(2) 0.0218(9) Uani 1 1 d . . . . .
C24 C 0.1866(8) 0.2690(9) 0.2143(5) 0.096(4) Uani 1 1 d . . . . .
H24A H 0.151821 0.228002 0.172910 0.115 Uiso 1 1 calc R U . . .
H24B H 0.162467 0.334414 0.216908 0.115 Uiso 1 1 calc R U . . .
C25 C 0.3238(6) 0.3187(6) 0.2327(3) 0.0460(15) Uani 1 1 d . . . . .
H25A H 0.361464 0.390782 0.263301 0.055 Uiso 1 1 calc R U . . .
H25B H 0.357265 0.343982 0.198943 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2515(5) 0.0274(4) 0.2840(2) 0.0267(10) Uani 1 1 d . . . . .
H26A H 0.209816 -0.010759 0.242684 0.040 Uiso 1 1 calc R U . . .
H26B H 0.196151 -0.016702 0.307761 0.040 Uiso 1 1 calc R U . . .
H26C H 0.333625 0.025951 0.297525 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9682(4) 0.6522(4) 0.16507(19) 0.0192(8) Uani 1 1 d . . . . .
C28 C 0.9951(4) 0.7456(4) 0.1327(2) 0.0231(9) Uani 1 1 d . . . . .
H28 H 1.078756 0.811819 0.142442 0.028 Uiso 1 1 calc R U . . .
C29 C 0.8981(5) 0.7409(4) 0.0860(2) 0.0257(10) Uani 1 1 d . . . . .
H29 H 0.914664 0.805517 0.064188 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7774(4) 0.6427(4) 0.0710(2) 0.0240(9) Uani 1 1 d . . . . .
H30 H 0.710551 0.638240 0.038788 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7562(4) 0.5499(4) 0.10461(18) 0.0183(8) Uani 1 1 d . . . . .
C32 C 1.0603(4) 0.6401(4) 0.21541(19) 0.0182(8) Uani 1 1 d . . . . .
C33 C 1.0904(4) 0.5155(4) 0.28523(19) 0.0210(9) Uani 1 1 d . . . . .
H33A H 1.134725 0.578989 0.320498 0.025 Uiso 1 1 calc R U . . .
H33B H 1.156278 0.509011 0.269947 0.025 Uiso 1 1 calc R U . . .
C34 C 1.0080(4) 0.3951(4) 0.30166(18) 0.0203(9) Uani 1 1 d . . . . .
H34A H 0.964217 0.408549 0.329039 0.024 Uiso 1 1 calc R U . . .
H34B H 1.063735 0.361392 0.322111 0.024 Uiso 1 1 calc R U . . .
C35 C 1.2000(4) 0.7263(4) 0.2328(2) 0.0256(10) Uani 1 1 d . . . . .
H35A H 1.248323 0.682140 0.229985 0.038 Uiso 1 1 calc R U . . .
H35B H 1.226988 0.767016 0.273282 0.038 Uiso 1 1 calc R U . . .
H35C H 1.216363 0.786339 0.206482 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6275(4) 0.4360(4) 0.09304(18) 0.0198(9) Uani 1 1 d . . . . .
C37 C 0.6028(5) 0.2504(5) 0.0217(2) 0.0294(11) Uani 1 1 d . . . . .
H37A H 0.524947 0.172568 0.016285 0.035 Uiso 1 1 calc R U . . .
H37B H 0.646785 0.244891 -0.007324 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6917(4) 0.2820(4) 0.0841(2) 0.0238(9) Uani 1 1 d . . . . .
H38A H 0.687624 0.207493 0.098396 0.029 Uiso 1 1 calc R U . . .
H38B H 0.781151 0.335015 0.084494 0.029 Uiso 1 1 calc R U . . .
C39 C 0.5339(4) 0.4633(4) 0.1139(2) 0.0226(9) Uani 1 1 d . . . . .
H39A H 0.517130 0.521742 0.091805 0.034 Uiso 1 1 calc R U . . .
H39B H 0.570177 0.497048 0.155810 0.034 Uiso 1 1 calc R U . . .
H39C H 0.453560 0.388785 0.107511 0.034 Uiso 1 1 calc R U . . .
S7 S 0.34887(11) 0.05092(11) 0.11394(5) 0.0246(2) Uani 1 1 d . . . . .
F1 F 0.1280(4) 0.0403(5) 0.0615(2) 0.0763(14) Uani 1 1 d . . . . .
F2 F 0.2661(4) 0.1090(4) 0.01307(15) 0.0575(10) Uani 1 1 d . . . . .
F3 F 0.1717(5) -0.0796(4) 0.01718(19) 0.0919(17) Uani 1 1 d . . . . .
O1 O 0.4398(4) 0.0313(4) 0.09204(17) 0.0393(9) Uani 1 1 d . . . . .
O2 O 0.2827(4) -0.0374(4) 0.14662(18) 0.0413(10) Uani 1 1 d . . . . .
O3 O 0.3951(4) 0.1736(3) 0.13985(16) 0.0379(9) Uani 1 1 d . . . . .
C40 C 0.2226(6) 0.0294(6) 0.0480(3) 0.0449(15) Uani 1 1 d . . . . .
S8 S 0.15687(12) 0.78935(12) 0.42232(6) 0.0310(3) Uani 1 1 d . . . . .
F4 F 0.4026(6) 0.8601(7) 0.4656(4) 0.081(2) Uani 0.661(8) 1 d . U P A 1
F5 F 0.3462(6) 0.9743(7) 0.5018(2) 0.064(2) Uani 0.661(8) 1 d . U P A 1
F6 F 0.3674(7) 0.9760(9) 0.4143(3) 0.064(2) Uani 0.661(8) 1 d . U P A 1
F4A F 0.3308(17) 0.9951(18) 0.4241(8) 0.077(4) Uani 0.339(8) 1 d . U P A 2
F5A F 0.3889(12) 0.8519(15) 0.4175(7) 0.082(3) Uani 0.339(8) 1 d . U P A 2
F6A F 0.3747(13) 0.8963(16) 0.4976(6) 0.071(3) Uani 0.339(8) 1 d . U P A 2
O4 O 0.1528(5) 0.6912(5) 0.4513(3) 0.0818(19) Uani 1 1 d . . . . .
O5 O 0.0918(5) 0.8465(6) 0.44222(18) 0.0649(15) Uani 1 1 d . . . . .
O6 O 0.1313(4) 0.7711(4) 0.35949(16) 0.0396(9) Uani 1 1 d . . . . .
C41 C 0.3234(6) 0.9039(7) 0.4485(3) 0.0579(17) Uani 1 1 d . U . . .
S9 S 0.5210(3) 0.6541(3) 0.31981(18) 0.0523(8) Uani 0.732(5) 1 d D U P B 1
F7 F 0.3817(5) 0.6773(6) 0.3805(3) 0.0676(17) Uani 0.732(5) 1 d D U P B 1
F8 F 0.5841(6) 0.7994(6) 0.4154(3) 0.0751(19) Uani 0.732(5) 1 d D U P B 1
F9 F 0.4711(5) 0.8305(5) 0.3394(2) 0.0524(13) Uani 0.732(5) 1 d D U P B 1
O7 O 0.4135(7) 0.6121(9) 0.2668(4) 0.0534(18) Uani 0.732(5) 1 d D U P B 1
O8 O 0.6425(7) 0.7418(7) 0.3134(4) 0.0656(19) Uani 0.732(5) 1 d D U P B 1
O9 O 0.5223(6) 0.5682(6) 0.3565(4) 0.0639(18) Uani 0.732(5) 1 d D U P B 1
C42 C 0.4855(9) 0.7464(10) 0.3666(4) 0.0558(17) Uani 0.732(5) 1 d D U P B 1
S9A S 0.5051(8) 0.6178(8) 0.2928(4) 0.0529(16) Uani 0.268(5) 1 d D U P B 2
F7A F 0.4064(16) 0.6148(18) 0.3756(8) 0.081(4) Uani 0.268(5) 1 d D U P B 2
F8A F 0.6144(15) 0.7210(17) 0.4011(7) 0.081(3) Uani 0.268(5) 1 d D U P B 2
F9A F 0.5182(18) 0.8014(15) 0.3470(8) 0.070(3) Uani 0.268(5) 1 d D U P B 2
O7A O 0.3812(19) 0.595(3) 0.2546(11) 0.057(4) Uani 0.268(5) 1 d D U P B 2
O8A O 0.6184(15) 0.7090(16) 0.2823(9) 0.052(3) Uani 0.268(5) 1 d D U P B 2
O9A O 0.5127(13) 0.5167(13) 0.3188(8) 0.038(3) Uani 0.268(5) 1 d D U P B 2
C42A C 0.5032(17) 0.6962(19) 0.3601(8) 0.060(2) Uani 0.268(5) 1 d D U 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
Fe1 N1 2.112(4) . ?
Fe1 N2 2.157(4) . ?
Fe1 N3 2.223(3) . ?
Fe1 S1 2.3618(13) . ?
Fe1 S5 2.3623(12) . ?
Fe2 N4 2.096(4) . ?
Fe2 N5 2.137(4) . ?
Fe2 N6 2.200(4) . ?
Fe2 S1 2.3785(15) . ?
Fe2 S3 2.3828(13) . ?
Fe3 N7 2.118(4) . ?
Fe3 N8 2.144(3) . ?
Fe3 N9 2.211(3) . ?
Fe3 S3 2.3387(13) . ?
Fe3 S5 2.3865(12) . ?
S1 C8 1.835(5) . ?
S2 C11 1.813(6) . ?
S2 C10 1.843(5) . ?
S3 C21 1.840(5) . ?
S4 C24 1.787(8) . ?
S4 C23 1.859(5) . ?
S5 C34 1.842(4) . ?
S6 C37 1.821(5) . ?
S6 C36 1.856(4) . ?
N1 C5 1.323(5) . ?
N1 C1 1.355(5) . ?
N2 C6 1.283(6) . ?
N2 C7 1.463(6) . ?
N3 C10 1.478(6) . ?
N3 C12 1.485(6) . ?
N3 H3N 1.0000 . ?
N4 C18 1.320(6) . ?
N4 C14 1.354(6) . ?
N5 C19 1.285(6) . ?
N5 C20 1.467(6) . ?
N6 C25 1.480(7) . ?
N6 C23 1.487(5) . ?
N6 H6N 1.0000 . ?
N7 C31 1.327(5) . ?
N7 C27 1.362(5) . ?
N8 C32 1.289(6) . ?
N8 C33 1.466(5) . ?
N9 C38 1.477(6) . ?
N9 C36 1.478(6) . ?
N9 H9N 1.0000 . ?
C1 C2 1.372(7) . ?
C1 C6 1.490(6) . ?
C2 C3 1.398(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
C5 C10 1.525(6) . ?
C6 C9 1.506(7) . ?
C7 C8 1.521(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.529(7) . ?
C11 C12 1.527(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.381(7) . ?
C14 C19 1.499(7) . ?
C15 C16 1.402(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(7) . ?
C17 H17 0.9500 . ?
C18 C23 1.541(6) . ?
C19 C22 1.501(6) . ?
C20 C21 1.517(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.511(6) . ?
C24 C25 1.437(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.385(6) . ?
C27 C32 1.488(6) . ?
C28 C29 1.386(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(6) . ?
C30 H30 0.9500 . ?
C31 C36 1.533(6) . ?
C32 C35 1.491(6) . ?
C33 C34 1.527(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C39 1.506(6) . ?
C37 C38 1.524(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
S7 O3 1.435(4) . ?
S7 O2 1.436(4) . ?
S7 O1 1.440(4) . ?
S7 C40 1.820(6) . ?
F1 C40 1.329(8) . ?
F2 C40 1.333(7) . ?
F3 C40 1.321(8) . ?
S8 O4 1.420(5) . ?
S8 O5 1.423(5) . ?
S8 O6 1.440(4) . ?
S8 C41 1.816(7) . ?
F4 C41 1.297(10) . ?
F5 C41 1.414(10) . ?
F6 C41 1.267(11) . ?
F4A C41 1.28(2) . ?
F5A C41 1.523(18) . ?
F6A C41 1.210(14) . ?
S9 O9 1.413(6) . ?
S9 O8 1.449(6) . ?
S9 O7 1.454(7) . ?
S9 C42 1.832(12) . ?
F7 C42 1.309(10) . ?
F8 C42 1.336(10) . ?
F9 C42 1.311(12) . ?
S9A O8A 1.437(13) . ?
S9A O7A 1.450(15) . ?
S9A O9A 1.458(12) . ?
S9A C42A 1.860(19) . ?
F7A C42A 1.320(17) . ?
F8A C42A 1.355(17) . ?
F9A C42A 1.309(19) . ?

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
N1 Fe1 N2 73.77(14) . . ?
N1 Fe1 N3 73.04(13) . . ?
N2 Fe1 N3 139.92(15) . . ?
N1 Fe1 S1 133.91(10) . . ?
N2 Fe1 S1 82.37(11) . . ?
N3 Fe1 S1 105.48(10) . . ?
N1 Fe1 S5 108.84(10) . . ?
N2 Fe1 S5 108.22(11) . . ?
N3 Fe1 S5 103.30(10) . . ?
S1 Fe1 S5 115.95(5) . . ?
N4 Fe2 N5 74.15(15) . . ?
N4 Fe2 N6 75.25(14) . . ?
N5 Fe2 N6 145.52(15) . . ?
N4 Fe2 S1 101.95(11) . . ?
N5 Fe2 S1 102.22(11) . . ?
N6 Fe2 S1 99.29(11) . . ?
N4 Fe2 S3 143.95(11) . . ?
N5 Fe2 S3 83.36(11) . . ?
N6 Fe2 S3 113.84(10) . . ?
S1 Fe2 S3 110.22(5) . . ?
N7 Fe3 N8 73.90(14) . . ?
N7 Fe3 N9 73.43(13) . . ?
N8 Fe3 N9 141.50(14) . . ?
N7 Fe3 S3 107.38(11) . . ?
N8 Fe3 S3 107.94(10) . . ?
N9 Fe3 S3 100.83(10) . . ?
N7 Fe3 S5 135.21(11) . . ?
N8 Fe3 S5 80.50(10) . . ?
N9 Fe3 S5 109.81(10) . . ?
S3 Fe3 S5 115.28(4) . . ?
C8 S1 Fe1 99.39(18) . . ?
C8 S1 Fe2 106.67(18) . . ?
Fe1 S1 Fe2 127.18(6) . . ?
C11 S2 C10 93.5(2) . . ?
C21 S3 Fe3 111.91(17) . . ?
C21 S3 Fe2 98.68(16) . . ?
Fe3 S3 Fe2 122.65(5) . . ?
C24 S4 C23 92.5(3) . . ?
C34 S5 Fe1 107.29(15) . . ?
C34 S5 Fe3 91.54(15) . . ?
Fe1 S5 Fe3 115.25(5) . . ?
C37 S6 C36 94.1(2) . . ?
C5 N1 C1 120.4(4) . . ?
C5 N1 Fe1 120.7(3) . . ?
C1 N1 Fe1 118.7(3) . . ?
C6 N2 C7 123.1(4) . . ?
C6 N2 Fe1 119.1(3) . . ?
C7 N2 Fe1 116.1(3) . . ?
C10 N3 C12 106.7(3) . . ?
C10 N3 Fe1 111.1(3) . . ?
C12 N3 Fe1 107.0(3) . . ?
C10 N3 H3N 110.6 . . ?
C12 N3 H3N 110.6 . . ?
Fe1 N3 H3N 110.6 . . ?
C18 N4 C14 120.6(4) . . ?
C18 N4 Fe2 120.9(3) . . ?
C14 N4 Fe2 118.5(3) . . ?
C19 N5 C20 123.4(4) . . ?
C19 N5 Fe2 120.0(3) . . ?
C20 N5 Fe2 116.5(3) . . ?
C25 N6 C23 109.6(4) . . ?
C25 N6 Fe2 110.2(3) . . ?
C23 N6 Fe2 112.1(3) . . ?
C25 N6 H6N 108.3 . . ?
C23 N6 H6N 108.3 . . ?
Fe2 N6 H6N 108.3 . . ?
C31 N7 C27 121.1(4) . . ?
C31 N7 Fe3 120.6(3) . . ?
C27 N7 Fe3 118.3(3) . . ?
C32 N8 C33 120.4(4) . . ?
C32 N8 Fe3 119.8(3) . . ?
C33 N8 Fe3 119.0(3) . . ?
C38 N9 C36 108.7(3) . . ?
C38 N9 Fe3 107.9(3) . . ?
C36 N9 Fe3 112.0(2) . . ?
C38 N9 H9N 109.4 . . ?
C36 N9 H9N 109.4 . . ?
Fe3 N9 H9N 109.4 . . ?
N1 C1 C2 121.5(4) . . ?
N1 C1 C6 112.8(4) . . ?
C2 C1 C6 125.7(4) . . ?
C1 C2 C3 118.3(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C10 114.9(4) . . ?
C4 C5 C10 123.9(4) . . ?
N2 C6 C1 114.8(4) . . ?
N2 C6 C9 126.5(4) . . ?
C1 C6 C9 118.6(4) . . ?
N2 C7 C8 107.0(4) . . ?
N2 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N2 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 S1 112.6(3) . . ?
C7 C8 H8A 109.1 . . ?
S1 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
S1 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C5 107.9(3) . . ?
N3 C10 C13 111.5(4) . . ?
C5 C10 C13 110.4(4) . . ?
N3 C10 S2 106.7(3) . . ?
C5 C10 S2 110.4(3) . . ?
C13 C10 S2 109.8(3) . . ?
C12 C11 S2 105.5(3) . . ?
C12 C11 H11A 110.6 . . ?
S2 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
S2 C11 H11B 110.6 . . ?
H11A C11 H11B 108.8 . . ?
N3 C12 C11 109.3(4) . . ?
N3 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 C15 121.6(5) . . ?
N4 C14 C19 113.5(4) . . ?
C15 C14 C19 124.9(5) . . ?
C14 C15 C16 117.7(5) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 118.6(5) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N4 C18 C17 121.6(5) . . ?
N4 C18 C23 115.4(4) . . ?
C17 C18 C23 123.0(4) . . ?
N5 C19 C14 113.4(4) . . ?
N5 C19 C22 127.3(5) . . ?
C14 C19 C22 119.3(4) . . ?
N5 C20 C21 109.3(4) . . ?
N5 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
N5 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 S3 113.5(3) . . ?
C20 C21 H21A 108.9 . . ?
S3 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
S3 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C26 111.4(4) . . ?
N6 C23 C18 108.4(3) . . ?
C26 C23 C18 110.5(4) . . ?
N6 C23 S4 106.7(3) . . ?
C26 C23 S4 110.8(3) . . ?
C18 C23 S4 109.0(3) . . ?
C25 C24 S4 109.0(5) . . ?
C25 C24 H24A 109.9 . . ?
S4 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
S4 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 N6 110.5(5) . . ?
C24 C25 H25A 109.5 . . ?
N6 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 C28 120.1(4) . . ?
N7 C27 C32 113.2(4) . . ?
C28 C27 C32 126.6(4) . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 118.2(4) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
N7 C31 C30 121.2(4) . . ?
N7 C31 C36 115.0(4) . . ?
C30 C31 C36 123.8(4) . . ?
N8 C32 C27 114.4(4) . . ?
N8 C32 C35 124.2(4) . . ?
C27 C32 C35 121.3(4) . . ?
N8 C33 C34 109.7(3) . . ?
N8 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
N8 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 S5 111.6(3) . . ?
C33 C34 H34A 109.3 . . ?
S5 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
S5 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N9 C36 C39 112.1(4) . . ?
N9 C36 C31 107.6(3) . . ?
C39 C36 C31 110.8(4) . . ?
N9 C36 S6 106.2(3) . . ?
C39 C36 S6 110.4(3) . . ?
C31 C36 S6 109.6(3) . . ?
C38 C37 S6 104.9(3) . . ?
C38 C37 H37A 110.8 . . ?
S6 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
S6 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
N9 C38 C37 109.5(4) . . ?
N9 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
N9 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 S7 O2 114.5(2) . . ?
O3 S7 O1 113.7(2) . . ?
O2 S7 O1 115.8(2) . . ?
O3 S7 C40 103.2(3) . . ?
O2 S7 C40 103.4(3) . . ?
O1 S7 C40 104.0(3) . . ?
F3 C40 F1 106.8(5) . . ?
F3 C40 F2 107.6(5) . . ?
F1 C40 F2 108.1(5) . . ?
F3 C40 S7 111.3(5) . . ?
F1 C40 S7 111.0(4) . . ?
F2 C40 S7 111.8(4) . . ?
O4 S8 O5 112.8(4) . . ?
O4 S8 O6 117.3(3) . . ?
O5 S8 O6 113.7(3) . . ?
O4 S8 C41 104.5(3) . . ?
O5 S8 C41 102.8(4) . . ?
O6 S8 C41 103.6(3) . . ?
F6A C41 F4A 131.7(14) . . ?
F6 C41 F4 106.1(8) . . ?
F6 C41 F5 107.4(8) . . ?
F4 C41 F5 100.2(7) . . ?
F6A C41 F5A 95.8(13) . . ?
F4A C41 F5A 104.0(12) . . ?
F6A C41 S8 111.6(8) . . ?
F6 C41 S8 117.7(5) . . ?
F4A C41 S8 106.5(9) . . ?
F4 C41 S8 113.5(6) . . ?
F5 C41 S8 110.4(5) . . ?
F5A C41 S8 102.3(7) . . ?
O9 S9 O8 117.8(5) . . ?
O9 S9 O7 116.7(5) . . ?
O8 S9 O7 114.7(6) . . ?
O9 S9 C42 98.7(5) . . ?
O8 S9 C42 101.7(5) . . ?
O7 S9 C42 102.7(5) . . ?
F7 C42 F9 110.7(9) . . ?
F7 C42 F8 109.4(8) . . ?
F9 C42 F8 108.6(8) . . ?
F7 C42 S9 109.4(8) . . ?
F9 C42 S9 110.1(7) . . ?
F8 C42 S9 108.6(8) . . ?
O8A S9A O7A 118.4(14) . . ?
O8A S9A O9A 118.2(10) . . ?
O7A S9A O9A 116.8(13) . . ?
O8A S9A C42A 100.7(11) . . ?
O7A S9A C42A 98.9(14) . . ?
O9A S9A C42A 96.1(10) . . ?
F9A C42A F7A 127(2) . . ?
F9A C42A F8A 104.5(17) . . ?
F7A C42A F8A 109.2(16) . . ?
F9A C42A S9A 104.0(14) . . ?
F7A C42A S9A 104.9(15) . . ?
F8A C42A S9A 105.5(15) . . ?

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
C5 N1 C1 C2 2.8(6) . . . . ?
Fe1 N1 C1 C2 -172.1(3) . . . . ?
C5 N1 C1 C6 -174.5(4) . . . . ?
Fe1 N1 C1 C6 10.7(5) . . . . ?
N1 C1 C2 C3 -0.7(6) . . . . ?
C6 C1 C2 C3 176.2(4) . . . . ?
C1 C2 C3 C4 -2.1(7) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
C1 N1 C5 C4 -2.0(6) . . . . ?
Fe1 N1 C5 C4 172.7(3) . . . . ?
C1 N1 C5 C10 177.3(4) . . . . ?
Fe1 N1 C5 C10 -8.0(5) . . . . ?
C3 C4 C5 N1 -0.7(7) . . . . ?
C3 C4 C5 C10 180.0(4) . . . . ?
C7 N2 C6 C1 169.7(4) . . . . ?
Fe1 N2 C6 C1 5.2(5) . . . . ?
C7 N2 C6 C9 -6.4(8) . . . . ?
Fe1 N2 C6 C9 -170.8(4) . . . . ?
N1 C1 C6 N2 -10.2(6) . . . . ?
C2 C1 C6 N2 172.7(4) . . . . ?
N1 C1 C6 C9 166.2(4) . . . . ?
C2 C1 C6 C9 -10.9(7) . . . . ?
C6 N2 C7 C8 -115.6(5) . . . . ?
Fe1 N2 C7 C8 49.3(5) . . . . ?
N2 C7 C8 S1 -50.8(5) . . . . ?
Fe1 S1 C8 C7 29.4(4) . . . . ?
Fe2 S1 C8 C7 -104.1(4) . . . . ?
C12 N3 C10 C5 -80.8(4) . . . . ?
Fe1 N3 C10 C5 35.5(4) . . . . ?
C12 N3 C10 C13 157.8(4) . . . . ?
Fe1 N3 C10 C13 -85.9(4) . . . . ?
C12 N3 C10 S2 37.9(4) . . . . ?
Fe1 N3 C10 S2 154.20(19) . . . . ?
N1 C5 C10 N3 -19.2(5) . . . . ?
C4 C5 C10 N3 160.1(4) . . . . ?
N1 C5 C10 C13 102.9(4) . . . . ?
C4 C5 C10 C13 -77.8(5) . . . . ?
N1 C5 C10 S2 -135.5(3) . . . . ?
C4 C5 C10 S2 43.8(5) . . . . ?
C11 S2 C10 N3 -16.7(3) . . . . ?
C11 S2 C10 C5 100.3(4) . . . . ?
C11 S2 C10 C13 -137.7(4) . . . . ?
C10 S2 C11 C12 -8.6(4) . . . . ?
C10 N3 C12 C11 -46.5(5) . . . . ?
Fe1 N3 C12 C11 -165.5(3) . . . . ?
S2 C11 C12 N3 32.5(5) . . . . ?
C18 N4 C14 C15 1.3(7) . . . . ?
Fe2 N4 C14 C15 -175.7(4) . . . . ?
C18 N4 C14 C19 -177.1(4) . . . . ?
Fe2 N4 C14 C19 5.9(5) . . . . ?
N4 C14 C15 C16 -0.7(9) . . . . ?
C19 C14 C15 C16 177.5(6) . . . . ?
C14 C15 C16 C17 -0.5(10) . . . . ?
C15 C16 C17 C18 1.1(10) . . . . ?
C14 N4 C18 C17 -0.7(8) . . . . ?
Fe2 N4 C18 C17 176.3(4) . . . . ?
C14 N4 C18 C23 -177.7(4) . . . . ?
Fe2 N4 C18 C23 -0.7(6) . . . . ?
C16 C17 C18 N4 -0.5(9) . . . . ?
C16 C17 C18 C23 176.3(6) . . . . ?
C20 N5 C19 C14 175.8(4) . . . . ?
Fe2 N5 C19 C14 -1.8(6) . . . . ?
C20 N5 C19 C22 -3.7(8) . . . . ?
Fe2 N5 C19 C22 178.7(4) . . . . ?
N4 C14 C19 N5 -2.6(6) . . . . ?
C15 C14 C19 N5 179.1(5) . . . . ?
N4 C14 C19 C22 176.9(4) . . . . ?
C15 C14 C19 C22 -1.4(8) . . . . ?
C19 N5 C20 C21 -132.5(5) . . . . ?
Fe2 N5 C20 C21 45.2(5) . . . . ?
N5 C20 C21 S3 -47.1(5) . . . . ?
Fe3 S3 C21 C20 -103.4(3) . . . . ?
Fe2 S3 C21 C20 27.1(4) . . . . ?
C25 N6 C23 C26 145.6(5) . . . . ?
Fe2 N6 C23 C26 -91.6(4) . . . . ?
C25 N6 C23 C18 -92.6(5) . . . . ?
Fe2 N6 C23 C18 30.1(4) . . . . ?
C25 N6 C23 S4 24.6(5) . . . . ?
Fe2 N6 C23 S4 147.4(2) . . . . ?
N4 C18 C23 N6 -19.9(6) . . . . ?
C17 C18 C23 N6 163.1(5) . . . . ?
N4 C18 C23 C26 102.4(5) . . . . ?
C17 C18 C23 C26 -74.6(6) . . . . ?
N4 C18 C23 S4 -135.7(4) . . . . ?
C17 C18 C23 S4 47.3(6) . . . . ?
C24 S4 C23 N6 -5.9(5) . . . . ?
C24 S4 C23 C26 -127.3(5) . . . . ?
C24 S4 C23 C18 110.9(5) . . . . ?
C23 S4 C24 C25 -14.8(8) . . . . ?
S4 C24 C25 N6 32.2(9) . . . . ?
C23 N6 C25 C24 -37.5(8) . . . . ?
Fe2 N6 C25 C24 -161.3(6) . . . . ?
C31 N7 C27 C28 1.8(6) . . . . ?
Fe3 N7 C27 C28 -174.4(3) . . . . ?
C31 N7 C27 C32 -176.2(4) . . . . ?
Fe3 N7 C27 C32 7.6(5) . . . . ?
N7 C27 C28 C29 0.6(7) . . . . ?
C32 C27 C28 C29 178.3(4) . . . . ?
C27 C28 C29 C30 -1.8(7) . . . . ?
C28 C29 C30 C31 0.7(7) . . . . ?
C27 N7 C31 C30 -2.9(7) . . . . ?
Fe3 N7 C31 C30 173.1(3) . . . . ?
C27 N7 C31 C36 178.6(4) . . . . ?
Fe3 N7 C31 C36 -5.3(5) . . . . ?
C29 C30 C31 N7 1.7(7) . . . . ?
C29 C30 C31 C36 180.0(4) . . . . ?
C33 N8 C32 C27 171.7(4) . . . . ?
Fe3 N8 C32 C27 2.1(5) . . . . ?
C33 N8 C32 C35 -6.1(6) . . . . ?
Fe3 N8 C32 C35 -175.6(3) . . . . ?
N7 C27 C32 N8 -6.3(5) . . . . ?
C28 C27 C32 N8 175.9(4) . . . . ?
N7 C27 C32 C35 171.6(4) . . . . ?
C28 C27 C32 C35 -6.2(7) . . . . ?
C32 N8 C33 C34 -172.6(4) . . . . ?
Fe3 N8 C33 C34 -3.0(5) . . . . ?
N8 C33 C34 S5 41.9(4) . . . . ?
Fe1 S5 C34 C33 -170.9(3) . . . . ?
Fe3 S5 C34 C33 -53.8(3) . . . . ?
C38 N9 C36 C39 154.0(4) . . . . ?
Fe3 N9 C36 C39 -86.9(3) . . . . ?
C38 N9 C36 C31 -83.9(4) . . . . ?
Fe3 N9 C36 C31 35.1(4) . . . . ?
C38 N9 C36 S6 33.4(4) . . . . ?
Fe3 N9 C36 S6 152.46(18) . . . . ?
N7 C31 C36 N9 -20.3(5) . . . . ?
C30 C31 C36 N9 161.3(4) . . . . ?
N7 C31 C36 C39 102.6(4) . . . . ?
C30 C31 C36 C39 -75.8(5) . . . . ?
N7 C31 C36 S6 -135.3(3) . . . . ?
C30 C31 C36 S6 46.2(5) . . . . ?
C37 S6 C36 N9 -11.6(3) . . . . ?
C37 S6 C36 C39 -133.3(3) . . . . ?
C37 S6 C36 C31 104.4(3) . . . . ?
C36 S6 C37 C38 -12.3(4) . . . . ?
C36 N9 C38 C37 -45.2(5) . . . . ?
Fe3 N9 C38 C37 -166.8(3) . . . . ?
S6 C37 C38 N9 34.1(4) . . . . ?
O3 S7 C40 F3 177.8(5) . . . . ?
O2 S7 C40 F3 -62.6(5) . . . . ?
O1 S7 C40 F3 58.8(5) . . . . ?
O3 S7 C40 F1 -63.4(5) . . . . ?
O2 S7 C40 F1 56.3(5) . . . . ?
O1 S7 C40 F1 177.6(4) . . . . ?
O3 S7 C40 F2 57.4(5) . . . . ?
O2 S7 C40 F2 177.0(5) . . . . ?
O1 S7 C40 F2 -61.6(5) . . . . ?
O4 S8 C41 F6A -29.2(14) . . . . ?
O5 S8 C41 F6A 88.9(13) . . . . ?
O6 S8 C41 F6A -152.5(13) . . . . ?
O4 S8 C41 F6 150.3(8) . . . . ?
O5 S8 C41 F6 -91.7(8) . . . . ?
O6 S8 C41 F6 26.9(9) . . . . ?
O4 S8 C41 F4A -178.9(11) . . . . ?
O5 S8 C41 F4A -60.9(12) . . . . ?
O6 S8 C41 F4A 57.7(12) . . . . ?
O4 S8 C41 F4 25.6(8) . . . . ?
O5 S8 C41 F4 143.6(7) . . . . ?
O6 S8 C41 F4 -97.8(7) . . . . ?
O4 S8 C41 F5 -86.0(7) . . . . ?
O5 S8 C41 F5 32.0(6) . . . . ?
O6 S8 C41 F5 150.6(6) . . . . ?
O4 S8 C41 F5A 72.3(8) . . . . ?
O5 S8 C41 F5A -169.7(7) . . . . ?
O6 S8 C41 F5A -51.1(8) . . . . ?
O9 S9 C42 F7 -54.1(7) . . . . ?
O8 S9 C42 F7 -175.1(7) . . . . ?
O7 S9 C42 F7 65.9(8) . . . . ?
O9 S9 C42 F9 -175.9(6) . . . . ?
O8 S9 C42 F9 63.1(7) . . . . ?
O7 S9 C42 F9 -55.9(7) . . . . ?
O9 S9 C42 F8 65.3(7) . . . . ?
O8 S9 C42 F8 -55.7(8) . . . . ?
O7 S9 C42 F8 -174.7(7) . . . . ?
O8A S9A C42A F9A 49.4(16) . . . . ?
O7A S9A C42A F9A -71.8(17) . . . . ?
O9A S9A C42A F9A 169.7(14) . . . . ?
O8A S9A C42A F7A -175.5(16) . . . . ?
O7A S9A C42A F7A 63.3(19) . . . . ?
O9A S9A C42A F7A -55.2(16) . . . . ?
O8A S9A C42A F8A -60.2(16) . . . . ?
O7A S9A C42A F8A 178.5(16) . . . . ?
O9A S9A C42A F8A 60.1(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3N O1 1.00 2.14 3.058(5) 151.7 . yes
N6 H6N S7 1.00 2.94 3.924(4) 168.9 . yes
N6 H6N O3 1.00 2.16 3.003(5) 141.3 . yes
N9 H9N S7 1.00 2.91 3.841(4) 155.5 . yes
N9 H9N O3 1.00 2.06 3.051(5) 171.6 . yes

_refine_diff_density_max         2.583
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.121




####################################################################### 
# 
# 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_mr_1_286_a
_database_code_depnum_ccdc_archive 'CCDC 2167685'
loop_
_audit_author_name
_audit_author_address
'Allen Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H54 N9 S6 Zn3, 3(C F3 O3 S)'
_chemical_formula_sum            'C42 H54 F9 N9 O9 S9 Zn3'
_chemical_formula_weight         1484.59
_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 0.0033 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'

_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                   12.1151(10)
_cell_length_b                   12.5801(11)
_cell_length_c                   23.7692(19)
_cell_angle_alpha                91.153(3)
_cell_angle_beta                 104.608(3)
_cell_angle_gamma                116.404(3)
_cell_volume                     3103.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    119.98
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.9092.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1190
-1.00 -1.00 -1.00 0.1560
1.00 1.00 1.00 0.1520
-1.00 0.00 -1.00 0.1400
1.00 0.00 1.00 0.1370
0.00 0.00 -1.00 0.1140
0.00 0.00 1.00 0.1040
-1.00 -1.00 1.00 0.1340
1.00 1.00 -1.00 0.1400
0.00 -1.00 -1.00 0.1670
0.00 1.00 1.00 0.1310
-1.00 -1.00 0.00 0.1440
1.00 -1.00 0.00 0.0900
-1.00 1.00 0.00 0.0830
-1.00 1.00 -1.00 0.1000
1.00 -1.00 1.00 0.0860
-1.00 0.00 1.00 0.0890
1.00 0.00 -1.00 0.1110
-1.00 1.00 1.00 0.0710
1.00 -1.00 -1.00 0.1000
0.00 -1.00 0.00 0.1700
0.00 -1.00 1.00 0.1460
-1.00 1.00 2.00 0.0790
-2.00 1.00 2.00 0.0740
2.00 -1.00 -2.00 0.1060
-1.00 2.00 0.00 0.1000
-1.00 1.00 -2.00 0.1080
0.00 1.00 -2.00 0.1150
0.00 -1.00 2.00 0.1400
1.00 -1.00 -2.00 0.1220
1.00 -2.00 2.00 0.1140

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.191
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            81797
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         1.829
_diffrn_ambient_temperature      119.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14022
_reflns_number_total             15334
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         15334
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+4.5173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim C40: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
3. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B), C14(H14A,H14B),
 C15(H15A,H15B), C23(H23A,H23B), C24(H24A,H24B), C27(H27A,H27B), C28(H28A,H28B),
  C36(H36A,H36B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7A), C18(H18), C19(H19), C20(H20), C31(H31), C32(H32),
 C33(H33)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.25444(2) 0.88286(2) 0.73175(2) 0.01194(5) Uani 1 1 d . . . . .
Zn2 Zn 0.20019(2) 0.57961(2) 0.79289(2) 0.01176(5) Uani 1 1 d . . . . .
Zn3 Zn 0.43190(2) 0.68972(2) 0.68996(2) 0.01349(5) Uani 1 1 d . . . . .
S1 S 0.43297(6) 1.22576(5) 0.87261(2) 0.02522(11) Uani 1 1 d . . . . .
S2 S 0.11988(4) 0.71916(4) 0.76897(2) 0.01293(8) Uani 1 1 d . . . . .
S3 S 0.43829(5) 0.63127(5) 0.98819(2) 0.02033(10) Uani 1 1 d . . . . .
S4 S 0.30920(4) 0.53488(4) 0.73621(2) 0.01478(9) Uani 1 1 d . . . . .
S5 S 0.87666(5) 0.82705(5) 0.74564(3) 0.02623(11) Uani 1 1 d . . . . .
S6 S 0.40646(5) 0.86405(4) 0.69285(2) 0.01622(9) Uani 1 1 d . . . . .
N1 N 0.38295(16) 1.01940(15) 0.81295(7) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.19209(15) 1.01337(14) 0.73027(7) 0.0127(3) Uani 1 1 d . . . . .
N3 N 0.15855(16) 0.87275(15) 0.64019(7) 0.0157(3) Uani 1 1 d . . . . .
N4 N 0.35446(16) 0.66330(14) 0.87765(7) 0.0137(3) Uani 1 1 d . . . . .
N5 N 0.15818(15) 0.44859(14) 0.84906(7) 0.0134(3) Uani 1 1 d . . . . .
N6 N -0.00335(15) 0.45678(14) 0.75732(7) 0.0136(3) Uani 1 1 d . . . . .
N7 N 0.63427(16) 0.76572(15) 0.74646(7) 0.0161(3) Uani 1 1 d . . . . .
N8 N 0.54078(16) 0.71098(14) 0.63140(7) 0.0158(3) Uani 1 1 d . . . . .
N9 N 0.29803(16) 0.57387(14) 0.61013(7) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.48870(19) 1.11608(18) 0.79529(9) 0.0197(4) Uani 1 1 d . . . . .
H1A H 0.453157 1.137757 0.757652 0.024 Uiso 1 1 calc R U . . .
H1B H 0.550165 1.087941 0.789679 0.024 Uiso 1 1 calc R U . . .
C2 C 0.5579(2) 1.2257(2) 0.84354(10) 0.0275(5) Uani 1 1 d . . . . .
H2A H 0.598812 1.300370 0.827065 0.033 Uiso 1 1 calc R U . . .
H2B H 0.625118 1.218844 0.874732 0.033 Uiso 1 1 calc R U . . .
C3 C 0.31131(19) 1.07358(17) 0.83288(8) 0.0163(4) Uani 1 1 d . . . . .
C4 C 0.21962(18) 1.08459(17) 0.77894(8) 0.0150(4) Uani 1 1 d . . . . .
C5 C 0.1661(2) 1.16243(18) 0.77953(9) 0.0199(4) Uani 1 1 d . . . . .
H5 H 0.186386 1.213452 0.814617 0.024 Uiso 1 1 calc R U . . .
C6 C 0.08323(19) 1.16364(18) 0.72815(10) 0.0201(4) Uani 1 1 d . . . . .
H6 H 0.042521 1.213103 0.727947 0.024 Uiso 1 1 calc R U . . .
C7 C 0.05904(19) 1.09226(18) 0.67639(9) 0.0184(4) Uani 1 1 d . . . . .
H7A H 0.004648 1.094478 0.640320 0.022 Uiso 1 1 calc R U . . .
C8 C 0.11638(18) 1.01825(17) 0.67904(8) 0.0145(3) Uani 1 1 d . . . . .
C9 C 0.11018(19) 0.94379(18) 0.62727(8) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.1880(2) 0.81133(19) 0.59770(8) 0.0198(4) Uani 1 1 d . . . . .
H10A H 0.154641 0.824323 0.557336 0.024 Uiso 1 1 calc R U . . .
H10B H 0.148165 0.723938 0.599063 0.024 Uiso 1 1 calc R U . . .
C11 C 0.3346(2) 0.86488(19) 0.61502(9) 0.0204(4) Uani 1 1 d . . . . .
H11A H 0.371444 0.948637 0.606893 0.024 Uiso 1 1 calc R U . . .
H11B H 0.358035 0.818747 0.590277 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2373(2) 1.0003(2) 0.87355(9) 0.0236(4) Uani 1 1 d . . . . .
H12A H 0.297876 0.995771 0.908391 0.035 Uiso 1 1 calc R U . . .
H12B H 0.175841 0.919112 0.852710 0.035 Uiso 1 1 calc R U . . .
H12C H 0.190640 1.038982 0.885669 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0569(3) 0.9635(3) 0.56658(10) 0.0356(6) Uani 1 1 d . . . . .
H13A H 0.120453 1.038233 0.558027 0.053 Uiso 1 1 calc R U . . .
H13B H -0.022224 0.969218 0.564186 0.053 Uiso 1 1 calc R U . . .
H13C H 0.037586 0.896097 0.537862 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3106(2) 0.72287(18) 0.91495(9) 0.0187(4) Uani 1 1 d . . . . .
H14A H 0.220344 0.668763 0.913591 0.022 Uiso 1 1 calc R U . . .
H14B H 0.314512 0.797082 0.900163 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3976(2) 0.75349(19) 0.97809(9) 0.0231(4) Uani 1 1 d . . . . .
H15A H 0.351814 0.758683 1.006294 0.028 Uiso 1 1 calc R U . . .
H15B H 0.476232 0.831034 0.983786 0.028 Uiso 1 1 calc R U . . .
C16 C 0.37724(18) 0.57108(16) 0.90845(8) 0.0142(3) Uani 1 1 d . . . . .
C17 C 0.24947(18) 0.45569(17) 0.89566(8) 0.0149(3) Uani 1 1 d . . . . .
C18 C 0.2288(2) 0.36220(18) 0.92920(9) 0.0202(4) Uani 1 1 d . . . . .
H18 H 0.295169 0.366979 0.962180 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1086(2) 0.26263(19) 0.91284(10) 0.0225(4) Uani 1 1 d . . . . .
H19 H 0.092159 0.197458 0.934575 0.027 Uiso 1 1 calc R U . . .
C20 C 0.01129(19) 0.25703(18) 0.86466(9) 0.0187(4) Uani 1 1 d . . . . .
H20 H -0.072019 0.189667 0.853738 0.022 Uiso 1 1 calc R U . . .
C21 C 0.03971(17) 0.35244(16) 0.83330(8) 0.0145(3) Uani 1 1 d . . . . .
C22 C -0.05337(17) 0.36505(16) 0.78229(8) 0.0142(3) Uani 1 1 d . . . . .
C23 C -0.08209(18) 0.49395(17) 0.71325(9) 0.0165(4) Uani 1 1 d . . . . .
H23A H -0.150826 0.496196 0.727822 0.020 Uiso 1 1 calc R U . . .
H23B H -0.123360 0.435522 0.676507 0.020 Uiso 1 1 calc R U . . .
C24 C 0.00322(18) 0.61846(17) 0.70097(8) 0.0160(4) Uani 1 1 d . . . . .
H24A H -0.051709 0.654104 0.681263 0.019 Uiso 1 1 calc R U . . .
H24B H 0.050290 0.610574 0.673944 0.019 Uiso 1 1 calc R U . . .
C25 C 0.47596(19) 0.54603(18) 0.88999(9) 0.0184(4) Uani 1 1 d . . . . .
H25A H 0.556561 0.620865 0.897241 0.028 Uiso 1 1 calc R U . . .
H25B H 0.442905 0.513402 0.848006 0.028 Uiso 1 1 calc R U . . .
H25C H 0.491985 0.487708 0.912831 0.028 Uiso 1 1 calc R U . . .
C26 C -0.19360(18) 0.27776(18) 0.76519(9) 0.0199(4) Uani 1 1 d . . . . .
H26A H -0.243918 0.321609 0.762395 0.030 Uiso 1 1 calc R U . . .
H26B H -0.210992 0.224638 0.794947 0.030 Uiso 1 1 calc R U . . .
H26C H -0.217890 0.229771 0.726992 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6633(2) 0.6676(2) 0.76596(10) 0.0227(4) Uani 1 1 d . . . . .
H27A H 0.633736 0.604815 0.732034 0.027 Uiso 1 1 calc R U . . .
H27B H 0.618375 0.630672 0.795338 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8080(2) 0.7208(2) 0.79297(11) 0.0320(5) Uani 1 1 d . . . . .
H28A H 0.835529 0.657532 0.793714 0.038 Uiso 1 1 calc R U . . .
H28B H 0.834553 0.761902 0.833638 0.038 Uiso 1 1 calc R U . . .
C29 C 0.72438(18) 0.83592(18) 0.71377(9) 0.0177(4) Uani 1 1 d . . . . .
C30 C 0.66731(19) 0.77862(18) 0.64907(9) 0.0189(4) Uani 1 1 d . . . . .
C31 C 0.7393(2) 0.7983(2) 0.60924(11) 0.0330(5) Uani 1 1 d . . . . .
H31 H 0.830258 0.845962 0.621923 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6756(3) 0.7471(3) 0.55115(11) 0.0381(6) Uani 1 1 d . . . . .
H32 H 0.722461 0.761709 0.523119 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5426(2) 0.6738(2) 0.53349(10) 0.0284(5) Uani 1 1 d . . . . .
H33 H 0.497814 0.636862 0.493737 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4776(2) 0.65638(18) 0.57542(9) 0.0187(4) Uani 1 1 d . . . . .
C35 C 0.33706(19) 0.57404(17) 0.56512(9) 0.0177(4) Uani 1 1 d . . . . .
C36 C 0.17216(19) 0.49034(18) 0.61492(9) 0.0193(4) Uani 1 1 d . . . . .
H36A H 0.123809 0.428444 0.579417 0.023 Uiso 1 1 calc R U . . .
H36B H 0.122366 0.533662 0.618072 0.023 Uiso 1 1 calc R U . . .
C37 C 0.19027(19) 0.43093(17) 0.66959(9) 0.0188(4) Uani 1 1 d . . . . .
H37A H 0.217066 0.370128 0.661005 0.023 Uiso 1 1 calc R U . . .
H37B H 0.106166 0.388222 0.677688 0.023 Uiso 1 1 calc R U . . .
C38 C 0.7505(2) 0.96693(18) 0.71927(10) 0.0216(4) Uani 1 1 d . . . . .
H38A H 0.787598 1.003048 0.760826 0.032 Uiso 1 1 calc R U . . .
H38B H 0.669601 0.970430 0.703096 0.032 Uiso 1 1 calc R U . . .
H38C H 0.811208 1.011247 0.697423 0.032 Uiso 1 1 calc R U . . .
C39 C 0.2589(2) 0.5007(2) 0.50550(10) 0.0295(5) Uani 1 1 d . . . . .
H39A H 0.171150 0.446656 0.506326 0.044 Uiso 1 1 calc R U . . .
H39B H 0.298509 0.453407 0.494786 0.044 Uiso 1 1 calc R U . . .
H39C H 0.255792 0.554282 0.476431 0.044 Uiso 1 1 calc R U . . .
S7 S 0.15157(5) 0.78441(5) 0.42444(2) 0.02315(11) Uani 1 1 d . . . . .
F1 F 0.3331(3) 0.9735(2) 0.50072(12) 0.0401(7) Uani 0.768(6) 1 d . U P A 1
F1A F 0.3891(8) 0.9065(9) 0.4248(5) 0.057(2) Uani 0.232(6) 1 d . U P A 2
F2 F 0.4017(2) 0.8694(3) 0.46203(19) 0.0691(11) Uani 0.768(6) 1 d . U P A 1
F2A F 0.2876(11) 1.0031(8) 0.4223(5) 0.055(2) Uani 0.232(6) 1 d . U P A 2
F3 F 0.3457(4) 0.9831(3) 0.41280(11) 0.0650(12) Uani 0.768(6) 1 d . U P A 1
F3A F 0.3576(11) 0.9293(12) 0.5012(5) 0.067(3) Uani 0.232(6) 1 d . U P A 2
O1 O 0.07473(19) 0.8325(2) 0.44102(8) 0.0441(5) Uani 1 1 d . . . . .
O2 O 0.1603(2) 0.69416(18) 0.45792(12) 0.0580(6) Uani 1 1 d . . . . .
O3 O 0.12773(17) 0.76141(18) 0.36190(8) 0.0393(5) Uani 1 1 d . . . . .
C40 C 0.3135(3) 0.9100(2) 0.44973(11) 0.0350(6) Uani 1 1 d . U . . .
S8 S 0.47965(6) 0.34433(5) 0.67705(3) 0.03371(14) Uani 1 1 d . . . . .
F4 F 0.62453(16) 0.32627(17) 0.61619(8) 0.0516(4) Uani 1 1 d . . . . .
F5 F 0.53635(16) 0.17191(14) 0.65816(7) 0.0402(4) Uani 1 1 d . . . . .
F6 F 0.42318(17) 0.20085(16) 0.58069(7) 0.0507(4) Uani 1 1 d . . . . .
O4 O 0.58783(19) 0.38846(17) 0.72946(9) 0.0395(4) Uani 1 1 d . . . . .
O5 O 0.3589(2) 0.2556(2) 0.68346(13) 0.0620(7) Uani 1 1 d . . . . .
O6 O 0.4717(2) 0.43503(19) 0.64270(11) 0.0563(6) Uani 1 1 d . . . . .
C41 C 0.5180(2) 0.2566(2) 0.63061(11) 0.0331(5) Uani 1 1 d . . . . .
S9 S 0.66112(5) 0.95688(5) 0.88910(2) 0.01933(10) Uani 1 1 d . . . . .
F7 F 0.74359(17) 0.89169(18) 0.98837(7) 0.0508(4) Uani 1 1 d . . . . .
F8 F 0.8400(2) 1.08068(19) 0.98675(9) 0.0770(7) Uani 1 1 d . . . . .
F9 F 0.88240(17) 0.9646(2) 0.93991(9) 0.0671(6) Uani 1 1 d . . . . .
O7 O 0.61405(17) 0.83525(15) 0.86185(7) 0.0310(4) Uani 1 1 d . . . . .
O8 O 0.72765(16) 1.04816(16) 0.85705(8) 0.0335(4) Uani 1 1 d . . . . .
O9 O 0.57009(17) 0.97455(17) 0.91185(8) 0.0328(4) Uani 1 1 d . . . . .
C42 C 0.7879(2) 0.9744(3) 0.95466(11) 0.0371(6) Uani 1 1 d . . . . .
H7 H 0.649(2) 0.813(2) 0.7796(11) 0.019(6) Uiso 1 1 d . . . . .
H1 H 0.419(2) 0.998(2) 0.8417(11) 0.020(6) Uiso 1 1 d . . . . .
H4 H 0.423(3) 0.712(2) 0.8726(11) 0.023(6) Uiso 1 1 d . . . . .


_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 S2 2.3445(5) . ?
Zn1 S6 2.3538(5) . ?
Zn1 N1 2.2523(17) . ?
Zn1 N2 2.0880(15) . ?
Zn1 N3 2.1642(16) . ?
Zn2 S2 2.3732(5) . ?
Zn2 S4 2.3245(5) . ?
Zn2 N4 2.2194(16) . ?
Zn2 N5 2.1081(16) . ?
Zn2 N6 2.1657(16) . ?
Zn3 S4 2.3554(5) . ?
Zn3 S6 2.3484(6) . ?
Zn3 N7 2.2207(17) . ?
Zn3 N8 2.0919(16) . ?
Zn3 N9 2.1421(17) . ?
S1 C2 1.816(2) . ?
S1 C3 1.856(2) . ?
S2 C24 1.8406(19) . ?
S3 C15 1.815(2) . ?
S3 C16 1.8574(19) . ?
S4 C37 1.839(2) . ?
S5 C28 1.813(3) . ?
S5 C29 1.863(2) . ?
S6 C11 1.838(2) . ?
N1 C1 1.484(3) . ?
N1 C3 1.471(2) . ?
N1 H1 0.83(3) . ?
N2 C4 1.323(2) . ?
N2 C8 1.348(2) . ?
N3 C9 1.274(3) . ?
N3 C10 1.463(2) . ?
N4 C14 1.481(3) . ?
N4 C16 1.475(2) . ?
N4 H4 0.83(3) . ?
N5 C17 1.322(2) . ?
N5 C21 1.353(2) . ?
N6 C22 1.280(2) . ?
N6 C23 1.462(2) . ?
N7 C27 1.479(3) . ?
N7 C29 1.474(2) . ?
N7 H7 0.91(3) . ?
N8 C30 1.323(3) . ?
N8 C34 1.345(3) . ?
N9 C35 1.274(3) . ?
N9 C36 1.453(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.524(3) . ?
C3 C12 1.525(3) . ?
C4 C5 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(3) . ?
C7 H7A 0.9500 . ?
C7 C8 1.382(3) . ?
C8 C9 1.497(3) . ?
C9 C13 1.499(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.530(3) . ?
C16 C25 1.522(3) . ?
C17 C18 1.399(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 C22 1.498(3) . ?
C22 C26 1.494(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.529(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.518(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.529(3) . ?
C29 C38 1.530(3) . ?
C30 C31 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C34 C35 1.498(3) . ?
C35 C39 1.500(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
S7 O1 1.4371(18) . ?
S7 O2 1.426(2) . ?
S7 O3 1.4384(18) . ?
S7 C40 1.821(3) . ?
F1 C40 1.345(4) . ?
F1A C40 1.225(9) . ?
F2 C40 1.350(4) . ?
F2A C40 1.466(10) . ?
F3 C40 1.287(4) . ?
F3A C40 1.176(11) . ?
S8 O4 1.442(2) . ?
S8 O5 1.440(2) . ?
S8 O6 1.440(2) . ?
S8 C41 1.822(3) . ?
F4 C41 1.335(3) . ?
F5 C41 1.334(3) . ?
F6 C41 1.335(3) . ?
S9 O7 1.4435(17) . ?
S9 O8 1.4389(16) . ?
S9 O9 1.4395(17) . ?
S9 C42 1.820(2) . ?
F7 C42 1.329(3) . ?
F8 C42 1.317(3) . ?
F9 C42 1.332(3) . ?

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
S2 Zn1 S6 118.623(19) . . ?
N1 Zn1 S2 103.14(5) . . ?
N1 Zn1 S6 101.53(5) . . ?
N2 Zn1 S2 108.57(5) . . ?
N2 Zn1 S6 132.19(5) . . ?
N2 Zn1 N1 73.50(6) . . ?
N2 Zn1 N3 74.63(6) . . ?
N3 Zn1 S2 108.97(5) . . ?
N3 Zn1 S6 83.11(5) . . ?
N3 Zn1 N1 140.33(6) . . ?
S4 Zn2 S2 121.489(18) . . ?
N4 Zn2 S2 105.59(4) . . ?
N4 Zn2 S4 100.88(5) . . ?
N5 Zn2 S2 131.03(5) . . ?
N5 Zn2 S4 105.99(5) . . ?
N5 Zn2 N4 74.13(6) . . ?
N5 Zn2 N6 74.09(6) . . ?
N6 Zn2 S2 80.20(4) . . ?
N6 Zn2 S4 108.12(4) . . ?
N6 Zn2 N4 141.63(6) . . ?
S6 Zn3 S4 116.756(19) . . ?
N7 Zn3 S4 105.75(5) . . ?
N7 Zn3 S6 99.10(5) . . ?
N8 Zn3 S4 137.63(5) . . ?
N8 Zn3 S6 104.56(5) . . ?
N8 Zn3 N7 75.01(6) . . ?
N8 Zn3 N9 74.59(6) . . ?
N9 Zn3 S4 84.41(5) . . ?
N9 Zn3 S6 107.09(5) . . ?
N9 Zn3 N7 143.85(6) . . ?
C2 S1 C3 93.61(10) . . ?
Zn1 S2 Zn2 113.54(2) . . ?
C24 S2 Zn1 101.72(6) . . ?
C24 S2 Zn2 90.90(6) . . ?
C15 S3 C16 93.92(9) . . ?
Zn2 S4 Zn3 117.02(2) . . ?
C37 S4 Zn2 108.52(7) . . ?
C37 S4 Zn3 98.07(7) . . ?
C28 S5 C29 93.04(10) . . ?
Zn3 S6 Zn1 123.38(2) . . ?
C11 S6 Zn1 98.68(7) . . ?
C11 S6 Zn3 102.95(7) . . ?
Zn1 N1 H1 118.6(17) . . ?
C1 N1 Zn1 106.71(12) . . ?
C1 N1 H1 105.4(18) . . ?
C3 N1 Zn1 109.74(12) . . ?
C3 N1 C1 107.37(15) . . ?
C3 N1 H1 108.4(17) . . ?
C4 N2 Zn1 120.98(13) . . ?
C4 N2 C8 120.78(16) . . ?
C8 N2 Zn1 118.12(12) . . ?
C9 N3 Zn1 117.93(13) . . ?
C9 N3 C10 123.95(17) . . ?
C10 N3 Zn1 115.56(12) . . ?
Zn2 N4 H4 111.5(18) . . ?
C14 N4 Zn2 107.92(12) . . ?
C14 N4 H4 111.1(18) . . ?
C16 N4 Zn2 110.58(11) . . ?
C16 N4 C14 108.31(15) . . ?
C16 N4 H4 107.4(18) . . ?
C17 N5 Zn2 120.23(12) . . ?
C17 N5 C21 121.17(16) . . ?
C21 N5 Zn2 118.33(12) . . ?
C22 N6 Zn2 118.73(13) . . ?
C22 N6 C23 122.08(16) . . ?
C23 N6 Zn2 118.13(12) . . ?
Zn3 N7 H7 111.8(16) . . ?
C27 N7 Zn3 109.93(12) . . ?
C27 N7 H7 106.8(15) . . ?
C29 N7 Zn3 110.60(12) . . ?
C29 N7 C27 108.47(15) . . ?
C29 N7 H7 109.1(16) . . ?
C30 N8 Zn3 120.47(13) . . ?
C30 N8 C34 121.66(17) . . ?
C34 N8 Zn3 117.85(13) . . ?
C35 N9 Zn3 119.06(14) . . ?
C35 N9 C36 125.34(17) . . ?
C36 N9 Zn3 115.16(12) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.81(17) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
S1 C2 H2A 110.7 . . ?
S1 C2 H2B 110.7 . . ?
C1 C2 S1 105.11(15) . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N1 C3 S1 106.26(13) . . ?
N1 C3 C4 108.46(15) . . ?
N1 C3 C12 111.94(16) . . ?
C4 C3 S1 109.41(13) . . ?
C4 C3 C12 110.57(17) . . ?
C12 C3 S1 110.07(14) . . ?
N2 C4 C3 115.11(16) . . ?
N2 C4 C5 121.16(18) . . ?
C5 C4 C3 123.73(17) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.53(19) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.03(18) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7A 120.9 . . ?
C8 C7 C6 118.16(18) . . ?
C8 C7 H7A 120.9 . . ?
N2 C8 C7 121.18(18) . . ?
N2 C8 C9 113.37(16) . . ?
C7 C8 C9 125.31(17) . . ?
N3 C9 C8 114.82(17) . . ?
N3 C9 C13 126.26(19) . . ?
C8 C9 C13 118.80(18) . . ?
N3 C10 H10A 110.4 . . ?
N3 C10 H10B 110.4 . . ?
N3 C10 C11 106.55(16) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
S6 C11 H11A 108.9 . . ?
S6 C11 H11B 108.9 . . ?
C10 C11 S6 113.16(14) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.9 . . ?
N4 C14 H14B 109.9 . . ?
N4 C14 C15 108.98(16) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
S3 C15 H15A 110.7 . . ?
S3 C15 H15B 110.7 . . ?
C14 C15 S3 105.02(14) . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
N4 C16 S3 106.25(12) . . ?
N4 C16 C17 109.01(15) . . ?
N4 C16 C25 111.81(15) . . ?
C17 C16 S3 109.85(13) . . ?
C25 C16 S3 109.77(13) . . ?
C25 C16 C17 110.08(16) . . ?
N5 C17 C16 114.94(16) . . ?
N5 C17 C18 121.30(18) . . ?
C18 C17 C16 123.75(17) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 117.93(19) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.58(18) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.05(18) . . ?
C21 C20 H20 121.0 . . ?
N5 C21 C20 120.93(17) . . ?
N5 C21 C22 113.31(16) . . ?
C20 C21 C22 125.68(17) . . ?
N6 C22 C21 114.72(16) . . ?
N6 C22 C26 124.52(18) . . ?
C26 C22 C21 120.72(17) . . ?
N6 C23 H23A 109.8 . . ?
N6 C23 H23B 109.8 . . ?
N6 C23 C24 109.34(15) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
S2 C24 H24A 109.3 . . ?
S2 C24 H24B 109.3 . . ?
C23 C24 S2 111.81(13) . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 H27A 110.1 . . ?
N7 C27 H27B 110.1 . . ?
N7 C27 C28 107.99(18) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
S5 C28 H28A 110.8 . . ?
S5 C28 H28B 110.8 . . ?
C27 C28 S5 104.78(16) . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
N7 C29 S5 106.80(13) . . ?
N7 C29 C30 108.87(16) . . ?
N7 C29 C38 111.45(16) . . ?
C30 C29 S5 109.43(13) . . ?
C30 C29 C38 110.04(17) . . ?
C38 C29 S5 110.17(14) . . ?
N8 C30 C29 115.33(17) . . ?
N8 C30 C31 120.5(2) . . ?
C31 C30 C29 124.09(19) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.7(2) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.9 . . ?
C34 C33 C32 118.2(2) . . ?
C34 C33 H33 120.9 . . ?
N8 C34 C33 120.8(2) . . ?
N8 C34 C35 113.95(17) . . ?
C33 C34 C35 125.19(19) . . ?
N9 C35 C34 114.08(17) . . ?
N9 C35 C39 127.18(19) . . ?
C34 C35 C39 118.73(18) . . ?
N9 C36 H36A 109.9 . . ?
N9 C36 H36B 109.9 . . ?
N9 C36 C37 108.84(16) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
S4 C37 H37A 108.6 . . ?
S4 C37 H37B 108.6 . . ?
C36 C37 S4 114.76(14) . . ?
C36 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 S7 O3 113.80(11) . . ?
O1 S7 C40 102.81(13) . . ?
O2 S7 O1 112.84(14) . . ?
O2 S7 O3 117.54(14) . . ?
O2 S7 C40 103.65(13) . . ?
O3 S7 C40 103.96(11) . . ?
F1 C40 S7 111.8(2) . . ?
F1 C40 F2 104.7(3) . . ?
F1A C40 S7 114.9(4) . . ?
F1A C40 F2A 100.3(7) . . ?
F2 C40 S7 110.2(2) . . ?
F2A C40 S7 99.0(4) . . ?
F3 C40 S7 115.5(2) . . ?
F3 C40 F1 108.4(3) . . ?
F3 C40 F2 105.5(3) . . ?
F3A C40 S7 113.5(5) . . ?
F3A C40 F1A 111.7(8) . . ?
F3A C40 F2A 116.3(9) . . ?
O4 S8 C41 103.02(11) . . ?
O5 S8 O4 115.66(15) . . ?
O5 S8 C41 102.08(13) . . ?
O6 S8 O4 114.79(13) . . ?
O6 S8 O5 115.16(15) . . ?
O6 S8 C41 103.45(14) . . ?
F4 C41 S8 111.08(18) . . ?
F4 C41 F6 107.6(2) . . ?
F5 C41 S8 110.77(18) . . ?
F5 C41 F4 108.3(2) . . ?
F5 C41 F6 107.0(2) . . ?
F6 C41 S8 111.95(18) . . ?
O7 S9 C42 103.09(12) . . ?
O8 S9 O7 114.76(11) . . ?
O8 S9 O9 115.54(11) . . ?
O8 S9 C42 103.56(12) . . ?
O9 S9 O7 113.79(11) . . ?
O9 S9 C42 103.95(12) . . ?
F7 C42 S9 111.53(18) . . ?
F7 C42 F9 108.2(2) . . ?
F8 C42 S9 111.7(2) . . ?
F8 C42 F7 107.9(2) . . ?
F8 C42 F9 106.8(2) . . ?
F9 C42 S9 110.47(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7 O7 0.91(3) 2.14(3) 2.963(2) 150(2) . yes
N1 H1 O9 0.83(3) 2.28(3) 3.080(2) 163(2) . yes
N4 H4 O7 0.83(3) 2.22(3) 3.048(2) 177(3) . yes

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 S2 C24 C23 169.80(12) . . . . ?
Zn1 S6 C11 C10 -30.47(15) . . . . ?
Zn1 N1 C1 C2 165.18(14) . . . . ?
Zn1 N1 C3 S1 -152.95(8) . . . . ?
Zn1 N1 C3 C4 -35.41(17) . . . . ?
Zn1 N1 C3 C12 86.86(17) . . . . ?
Zn1 N2 C4 C3 6.9(2) . . . . ?
Zn1 N2 C4 C5 -172.61(15) . . . . ?
Zn1 N2 C8 C7 172.13(14) . . . . ?
Zn1 N2 C8 C9 -11.8(2) . . . . ?
Zn1 N3 C9 C8 -5.3(2) . . . . ?
Zn1 N3 C9 C13 170.75(19) . . . . ?
Zn1 N3 C10 C11 -48.97(18) . . . . ?
Zn2 S2 C24 C23 55.53(13) . . . . ?
Zn2 S4 C37 C36 98.22(14) . . . . ?
Zn2 N4 C14 C15 165.91(13) . . . . ?
Zn2 N4 C16 S3 -152.18(8) . . . . ?
Zn2 N4 C16 C17 -33.86(17) . . . . ?
Zn2 N4 C16 C25 88.08(16) . . . . ?
Zn2 N5 C17 C16 7.3(2) . . . . ?
Zn2 N5 C17 C18 -171.53(15) . . . . ?
Zn2 N5 C21 C20 172.46(15) . . . . ?
Zn2 N5 C21 C22 -10.4(2) . . . . ?
Zn2 N6 C22 C21 -2.0(2) . . . . ?
Zn2 N6 C22 C26 175.58(14) . . . . ?
Zn2 N6 C23 C24 0.8(2) . . . . ?
Zn3 S4 C37 C36 -23.88(15) . . . . ?
Zn3 S6 C11 C10 96.84(14) . . . . ?
Zn3 N7 C27 C28 168.04(14) . . . . ?
Zn3 N7 C29 S5 -151.09(9) . . . . ?
Zn3 N7 C29 C30 -33.02(18) . . . . ?
Zn3 N7 C29 C38 88.54(16) . . . . ?
Zn3 N8 C30 C29 0.8(2) . . . . ?
Zn3 N8 C30 C31 -176.44(18) . . . . ?
Zn3 N8 C34 C33 175.27(17) . . . . ?
Zn3 N8 C34 C35 -7.5(2) . . . . ?
Zn3 N9 C35 C34 1.5(2) . . . . ?
Zn3 N9 C35 C39 -179.55(17) . . . . ?
Zn3 N9 C36 C37 -46.46(19) . . . . ?
S1 C3 C4 N2 136.09(15) . . . . ?
S1 C3 C4 C5 -44.5(2) . . . . ?
S3 C16 C17 N5 134.80(15) . . . . ?
S3 C16 C17 C18 -46.4(2) . . . . ?
S5 C29 C30 N8 138.67(16) . . . . ?
S5 C29 C30 C31 -44.2(3) . . . . ?
N1 C1 C2 S1 -34.2(2) . . . . ?
N1 C3 C4 N2 20.6(2) . . . . ?
N1 C3 C4 C5 -159.97(18) . . . . ?
N2 C4 C5 C6 0.1(3) . . . . ?
N2 C8 C9 N3 11.1(2) . . . . ?
N2 C8 C9 C13 -165.4(2) . . . . ?
N3 C10 C11 S6 51.77(19) . . . . ?
N4 C14 C15 S3 -35.1(2) . . . . ?
N4 C16 C17 N5 18.8(2) . . . . ?
N4 C16 C17 C18 -162.49(18) . . . . ?
N5 C17 C18 C19 -1.3(3) . . . . ?
N5 C21 C22 N6 7.9(2) . . . . ?
N5 C21 C22 C26 -169.71(17) . . . . ?
N6 C23 C24 S2 -41.62(19) . . . . ?
N7 C27 C28 S5 -40.4(2) . . . . ?
N7 C29 C30 N8 22.3(2) . . . . ?
N7 C29 C30 C31 -160.6(2) . . . . ?
N8 C30 C31 C32 0.8(4) . . . . ?
N8 C34 C35 N9 3.8(3) . . . . ?
N8 C34 C35 C39 -175.22(19) . . . . ?
N9 C36 C37 S4 46.0(2) . . . . ?
C1 N1 C3 S1 -37.34(17) . . . . ?
C1 N1 C3 C4 80.20(18) . . . . ?
C1 N1 C3 C12 -157.53(17) . . . . ?
C2 S1 C3 N1 15.08(15) . . . . ?
C2 S1 C3 C4 -101.83(15) . . . . ?
C2 S1 C3 C12 136.48(15) . . . . ?
C3 S1 C2 C1 10.51(16) . . . . ?
C3 N1 C1 C2 47.6(2) . . . . ?
C3 C4 C5 C6 -179.30(19) . . . . ?
C4 N2 C8 C7 -3.9(3) . . . . ?
C4 N2 C8 C9 172.16(17) . . . . ?
C4 C5 C6 C7 -3.0(3) . . . . ?
C5 C6 C7 C8 2.4(3) . . . . ?
C6 C7 C8 N2 1.0(3) . . . . ?
C6 C7 C8 C9 -174.56(18) . . . . ?
C7 C8 C9 N3 -173.06(19) . . . . ?
C7 C8 C9 C13 10.5(3) . . . . ?
C8 N2 C4 C3 -177.21(16) . . . . ?
C8 N2 C4 C5 3.3(3) . . . . ?
C9 N3 C10 C11 112.4(2) . . . . ?
C10 N3 C9 C8 -166.36(17) . . . . ?
C10 N3 C9 C13 9.7(3) . . . . ?
C12 C3 C4 N2 -102.52(19) . . . . ?
C12 C3 C4 C5 76.9(2) . . . . ?
C14 N4 C16 S3 -34.12(17) . . . . ?
C14 N4 C16 C17 84.21(18) . . . . ?
C14 N4 C16 C25 -153.86(16) . . . . ?
C15 S3 C16 N4 11.71(14) . . . . ?
C15 S3 C16 C17 -106.06(14) . . . . ?
C15 S3 C16 C25 132.78(14) . . . . ?
C16 S3 C15 C14 12.86(16) . . . . ?
C16 N4 C14 C15 46.2(2) . . . . ?
C16 C17 C18 C19 -179.94(19) . . . . ?
C17 N5 C21 C20 -1.6(3) . . . . ?
C17 N5 C21 C22 175.50(17) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C20 C21 N5 -0.3(3) . . . . ?
C19 C20 C21 C22 -177.05(19) . . . . ?
C20 C21 C22 N6 -175.12(19) . . . . ?
C20 C21 C22 C26 7.2(3) . . . . ?
C21 N5 C17 C16 -178.80(16) . . . . ?
C21 N5 C17 C18 2.4(3) . . . . ?
C22 N6 C23 C24 168.89(17) . . . . ?
C23 N6 C22 C21 -169.99(16) . . . . ?
C23 N6 C22 C26 7.6(3) . . . . ?
C25 C16 C17 N5 -104.22(19) . . . . ?
C25 C16 C17 C18 74.5(2) . . . . ?
C27 N7 C29 S5 -30.45(18) . . . . ?
C27 N7 C29 C30 87.61(19) . . . . ?
C27 N7 C29 C38 -150.83(17) . . . . ?
C28 S5 C29 N7 5.85(15) . . . . ?
C28 S5 C29 C30 -111.84(16) . . . . ?
C28 S5 C29 C38 127.05(16) . . . . ?
C29 S5 C28 C27 19.18(17) . . . . ?
C29 N7 C27 C28 47.0(2) . . . . ?
C29 C30 C31 C32 -176.2(2) . . . . ?
C30 N8 C34 C33 -3.1(3) . . . . ?
C30 N8 C34 C35 174.19(18) . . . . ?
C30 C31 C32 C33 -2.3(4) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 N8 1.5(3) . . . . ?
C32 C33 C34 C35 -175.4(2) . . . . ?
C33 C34 C35 N9 -179.1(2) . . . . ?
C33 C34 C35 C39 1.9(3) . . . . ?
C34 N8 C30 C29 179.12(17) . . . . ?
C34 N8 C30 C31 1.9(3) . . . . ?
C35 N9 C36 C37 125.8(2) . . . . ?
C36 N9 C35 C34 -170.43(18) . . . . ?
C36 N9 C35 C39 8.5(3) . . . . ?
C38 C29 C30 N8 -100.1(2) . . . . ?
C38 C29 C30 C31 77.0(3) . . . . ?
O1 S7 C40 F1 36.6(3) . . . . ?
O1 S7 C40 F1A -157.3(7) . . . . ?
O1 S7 C40 F2 152.6(3) . . . . ?
O1 S7 C40 F2A -51.5(5) . . . . ?
O1 S7 C40 F3 -88.0(3) . . . . ?
O1 S7 C40 F3A 72.5(10) . . . . ?
O2 S7 C40 F1 -81.1(3) . . . . ?
O2 S7 C40 F1A 85.0(7) . . . . ?
O2 S7 C40 F2 34.9(3) . . . . ?
O2 S7 C40 F2A -169.2(5) . . . . ?
O2 S7 C40 F3 154.3(3) . . . . ?
O2 S7 C40 F3A -45.2(10) . . . . ?
O3 S7 C40 F1 155.5(2) . . . . ?
O3 S7 C40 F1A -38.4(7) . . . . ?
O3 S7 C40 F2 -88.5(3) . . . . ?
O3 S7 C40 F2A 67.4(5) . . . . ?
O3 S7 C40 F3 30.9(3) . . . . ?
O3 S7 C40 F3A -168.6(10) . . . . ?
O4 S8 C41 F4 -64.0(2) . . . . ?
O4 S8 C41 F5 56.4(2) . . . . ?
O4 S8 C41 F6 175.76(18) . . . . ?
O5 S8 C41 F4 175.75(19) . . . . ?
O5 S8 C41 F5 -63.8(2) . . . . ?
O5 S8 C41 F6 55.5(2) . . . . ?
O6 S8 C41 F4 55.9(2) . . . . ?
O6 S8 C41 F5 176.28(17) . . . . ?
O6 S8 C41 F6 -64.4(2) . . . . ?
O7 S9 C42 F7 -57.0(2) . . . . ?
O7 S9 C42 F8 -177.8(2) . . . . ?
O7 S9 C42 F9 63.4(2) . . . . ?
O8 S9 C42 F7 -176.9(2) . . . . ?
O8 S9 C42 F8 62.3(2) . . . . ?
O8 S9 C42 F9 -56.5(2) . . . . ?
O9 S9 C42 F7 62.0(2) . . . . ?
O9 S9 C42 F8 -58.8(2) . . . . ?
O9 S9 C42 F9 -177.6(2) . . . . ?

_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 0.000 0.500 0.000 282.3 48.3 ?
2 0.000 0.500 0.500 7.3 0.0 ?
3 0.201 0.264 0.563 15.3 5.6 ?
4 0.278 0.431 0.359 7.3 0.0 ?
5 0.722 0.569 0.641 7.3 0.0 ?
6 0.799 0.736 0.437 15.3 5.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mr_1_231_fecl2l
_database_code_depnum_ccdc_archive 'CCDC 2167686'
loop_
_audit_author_name
_audit_author_address
'Allen Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H19 Cl2 Fe N3 S2, C4 H7 O'
_chemical_formula_sum            'C17 H26 Cl2 Fe N3 O S2'
_chemical_formula_weight         479.28
_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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_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                   7.3772(5)
_cell_length_b                   11.7069(8)
_cell_length_c                   12.7130(8)
_cell_angle_alpha                79.604(2)
_cell_angle_beta                 83.267(2)
_cell_angle_gamma                81.096(2)
_cell_volume                     1062.39(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    119.99
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0579 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.9287.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             498
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.1470
1.00 0.00 1.00 0.1250
0.00 -1.00 -1.00 0.0710
-1.00 0.00 0.00 0.1610
1.00 0.00 0.00 0.1290
-1.00 -1.00 0.00 0.1640
1.00 1.00 0.00 0.1410
0.00 1.00 -1.00 0.0650
0.00 0.00 -1.00 0.0740
0.00 0.00 1.00 0.0650
0.00 2.00 -1.00 0.0580
0.00 -2.00 1.00 0.0580
0.00 2.00 1.00 0.0410
0.00 -2.00 -1.00 0.0680

_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            36783
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5842
_reflns_number_total             6491
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.986
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+0.9246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H00E,H00H), C2(H00K,H00L), C10(H00M,H00N), C11(H00I,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H00D), C6(H00G), C7(H00F), C14(H00R)
2.c Idealised Me refined as rotating group:
 C12(H00A,H00B,H00C), C13(H00O,H00P,H00Q), C16(H00S,H00T,H00U), C17(H00V,H00W,
 H00X)
;
_atom_sites_solution_hydrogens   mixed
_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
Fe1 Fe 0.45714(3) 0.36000(2) 0.20687(2) 0.01319(6) Uani 1 1 d . . . . .
Cl1 Cl 0.44160(6) 0.27649(4) 0.05414(3) 0.02297(9) Uani 1 1 d . . . . .
Cl2 Cl 0.76295(6) 0.37214(4) 0.21273(4) 0.02361(9) Uani 1 1 d . . . . .
S1 S 0.16979(6) 0.13901(4) 0.50719(3) 0.02158(9) Uani 1 1 d . . . . .
S2 S 0.10664(9) 0.72880(4) 0.20068(4) 0.03535(13) Uani 1 1 d . . . . .
N1 N 0.35748(19) 0.20795(12) 0.31787(11) 0.0152(2) Uani 1 1 d . . . . .
H009 H 0.422(3) 0.141(2) 0.3093(19) 0.024(6) Uiso 1 1 d . . . . .
N2 N 0.31449(19) 0.42642(12) 0.34379(10) 0.0151(2) Uani 1 1 d . . . . .
N3 N 0.33503(19) 0.54240(12) 0.14564(11) 0.0151(2) Uani 1 1 d . . . . .
H007 H 0.403(3) 0.572(2) 0.0927(19) 0.020(5) Uiso 1 1 d . . . . .
C1 C 0.1698(2) 0.19563(16) 0.29520(14) 0.0217(3) Uani 1 1 d . . . . .
H00E H 0.174413 0.167922 0.225694 0.026 Uiso 1 1 calc R U . . .
H00H H 0.089928 0.272193 0.291175 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0933(3) 0.10691(17) 0.38622(15) 0.0252(4) Uani 1 1 d . . . . .
H00K H 0.142377 0.025764 0.375619 0.030 Uiso 1 1 calc R U . . .
H00L H -0.042932 0.116475 0.390255 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3517(2) 0.22354(13) 0.43023(12) 0.0152(3) Uani 1 1 d . . . . .
C4 C 0.2979(2) 0.35317(14) 0.43775(12) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.2464(2) 0.39531(15) 0.53367(13) 0.0193(3) Uani 1 1 d . . . . .
H00D H 0.236497 0.342822 0.599786 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2096(2) 0.51587(16) 0.53114(13) 0.0209(3) Uani 1 1 d . . . . .
H00G H 0.176676 0.546700 0.596002 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2211(2) 0.59131(15) 0.43304(13) 0.0202(3) Uani 1 1 d . . . . .
H00F H 0.192985 0.673797 0.429687 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2748(2) 0.54282(14) 0.34016(13) 0.0163(3) Uani 1 1 d . . . . .
C9 C 0.3103(3) 0.61647(14) 0.23011(13) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.0602(3) 0.66801(17) 0.08589(16) 0.0280(4) Uani 1 1 d . . . . .
H00M H -0.073913 0.670683 0.083091 0.034 Uiso 1 1 calc R U . . .
H00N H 0.112076 0.711788 0.017852 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1551(2) 0.54180(15) 0.10485(14) 0.0209(3) Uani 1 1 d . . . . .
H00I H 0.078370 0.492520 0.157982 0.025 Uiso 1 1 calc R U . . .
H00J H 0.173808 0.509564 0.036951 0.025 Uiso 1 1 calc R U . . .
C12 C 0.5393(2) 0.17891(15) 0.47306(14) 0.0200(3) Uani 1 1 d . . . . .
H00A H 0.531247 0.184777 0.549441 0.030 Uiso 1 1 calc R U . . .
H00B H 0.631165 0.226452 0.433194 0.030 Uiso 1 1 calc R U . . .
H00C H 0.575788 0.096883 0.464017 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4845(3) 0.67237(17) 0.23038(15) 0.0281(4) Uani 1 1 d . . . . .
H00O H 0.510523 0.720096 0.160085 0.042 Uiso 1 1 calc R U . . .
H00P H 0.588647 0.610662 0.245173 0.042 Uiso 1 1 calc R U . . .
H00Q H 0.465942 0.722127 0.286051 0.042 Uiso 1 1 calc R U . . .
O1 O 0.4797(2) -0.02778(13) 0.27735(13) 0.0360(3) Uani 1 1 d . . . . .
C14 C 0.5462(3) -0.04372(15) 0.18698(17) 0.0298(4) Uani 1 1 d . . . . .
H00R H 0.474164 -0.077305 0.146578 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7092(3) -0.01840(14) 0.14058(13) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.7682(3) -0.03340(19) 0.03025(16) 0.0330(4) Uani 1 1 d . . . . .
H00S H 0.683697 -0.077470 0.005255 0.049 Uiso 1 1 calc R U . . .
H00T H 0.893046 -0.076525 0.026381 0.049 Uiso 1 1 calc R U . . .
H00U H 0.767509 0.043657 -0.015344 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8254(3) 0.03836(19) 0.19439(17) 0.0333(4) Uani 1 1 d . . . . .
H00V H 0.819999 0.121174 0.161765 0.050 Uiso 1 1 calc R U . . .
H00W H 0.952857 -0.000232 0.186889 0.050 Uiso 1 1 calc R U . . .
H00X H 0.781492 0.032316 0.270735 0.050 Uiso 1 1 calc R U . . .


_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
Fe1 Cl1 2.3476(5) . ?
Fe1 Cl2 2.2930(5) . ?
Fe1 N1 2.2261(14) . ?
Fe1 N2 2.1325(13) . ?
Fe1 N3 2.2240(14) . ?
S1 C2 1.8173(19) . ?
S1 C3 1.8683(16) . ?
S2 C9 1.8623(18) . ?
S2 C10 1.822(2) . ?
N1 H009 0.87(2) . ?
N1 C1 1.480(2) . ?
N1 C3 1.467(2) . ?
N2 C4 1.3438(19) . ?
N2 C8 1.342(2) . ?
N3 H007 0.85(2) . ?
N3 C9 1.476(2) . ?
N3 C11 1.482(2) . ?
C1 H00E 0.9900 . ?
C1 H00H 0.9900 . ?
C1 C2 1.527(2) . ?
C2 H00K 0.9900 . ?
C2 H00L 0.9900 . ?
C3 C4 1.525(2) . ?
C3 C12 1.528(2) . ?
C4 C5 1.388(2) . ?
C5 H00D 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H00G 0.9500 . ?
C6 C7 1.394(2) . ?
C7 H00F 0.9500 . ?
C7 C8 1.391(2) . ?
C8 C9 1.522(2) . ?
C9 C13 1.531(3) . ?
C10 H00M 0.9900 . ?
C10 H00N 0.9900 . ?
C10 C11 1.524(2) . ?
C11 H00I 0.9900 . ?
C11 H00J 0.9900 . ?
C12 H00A 0.9800 . ?
C12 H00B 0.9800 . ?
C12 H00C 0.9800 . ?
C13 H00O 0.9800 . ?
C13 H00P 0.9800 . ?
C13 H00Q 0.9800 . ?
O1 C14 1.230(3) . ?
C14 H00R 0.9500 . ?
C14 C15 1.328(3) . ?
C15 C16 1.453(3) . ?
C15 C17 1.457(3) . ?
C16 H00S 0.9800 . ?
C16 H00T 0.9800 . ?
C16 H00U 0.9800 . ?
C17 H00V 0.9800 . ?
C17 H00W 0.9800 . ?
C17 H00X 0.9800 . ?

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
Cl2 Fe1 Cl1 105.778(18) . . ?
N1 Fe1 Cl1 92.74(4) . . ?
N1 Fe1 Cl2 113.86(4) . . ?
N2 Fe1 Cl1 147.83(4) . . ?
N2 Fe1 Cl2 106.38(4) . . ?
N2 Fe1 N1 73.33(5) . . ?
N2 Fe1 N3 74.45(5) . . ?
N3 Fe1 Cl1 98.48(4) . . ?
N3 Fe1 Cl2 104.37(4) . . ?
N3 Fe1 N1 135.32(5) . . ?
C2 S1 C3 92.95(8) . . ?
C10 S2 C9 93.27(8) . . ?
Fe1 N1 H009 113.6(15) . . ?
C1 N1 Fe1 109.82(10) . . ?
C1 N1 H009 104.0(16) . . ?
C3 N1 Fe1 111.01(9) . . ?
C3 N1 H009 109.5(15) . . ?
C3 N1 C1 108.64(13) . . ?
C4 N2 Fe1 119.06(11) . . ?
C8 N2 Fe1 119.23(10) . . ?
C8 N2 C4 120.46(14) . . ?
Fe1 N3 H007 110.2(15) . . ?
C9 N3 Fe1 111.33(10) . . ?
C9 N3 H007 109.2(15) . . ?
C9 N3 C11 109.67(13) . . ?
C11 N3 Fe1 109.93(10) . . ?
C11 N3 H007 106.3(15) . . ?
N1 C1 H00E 110.2 . . ?
N1 C1 H00H 110.2 . . ?
N1 C1 C2 107.72(14) . . ?
H00E C1 H00H 108.5 . . ?
C2 C1 H00E 110.2 . . ?
C2 C1 H00H 110.2 . . ?
S1 C2 H00K 110.8 . . ?
S1 C2 H00L 110.8 . . ?
C1 C2 S1 104.87(12) . . ?
C1 C2 H00K 110.8 . . ?
C1 C2 H00L 110.8 . . ?
H00K C2 H00L 108.8 . . ?
N1 C3 S1 106.76(10) . . ?
N1 C3 C4 109.22(12) . . ?
N1 C3 C12 110.31(13) . . ?
C4 C3 S1 109.27(11) . . ?
C4 C3 C12 110.13(13) . . ?
C12 C3 S1 111.09(11) . . ?
N2 C4 C3 114.79(13) . . ?
N2 C4 C5 121.28(15) . . ?
C5 C4 C3 123.82(14) . . ?
C4 C5 H00D 120.6 . . ?
C4 C5 C6 118.71(15) . . ?
C6 C5 H00D 120.6 . . ?
C5 C6 H00G 120.1 . . ?
C5 C6 C7 119.74(15) . . ?
C7 C6 H00G 120.1 . . ?
C6 C7 H00F 120.8 . . ?
C8 C7 C6 118.36(15) . . ?
C8 C7 H00F 120.8 . . ?
N2 C8 C7 121.40(15) . . ?
N2 C8 C9 115.34(13) . . ?
C7 C8 C9 123.02(14) . . ?
N3 C9 S2 106.69(11) . . ?
N3 C9 C8 110.32(13) . . ?
N3 C9 C13 110.17(14) . . ?
C8 C9 S2 109.84(12) . . ?
C8 C9 C13 107.95(14) . . ?
C13 C9 S2 111.89(12) . . ?
S2 C10 H00M 110.9 . . ?
S2 C10 H00N 110.9 . . ?
H00M C10 H00N 108.9 . . ?
C11 C10 S2 104.40(12) . . ?
C11 C10 H00M 110.9 . . ?
C11 C10 H00N 110.9 . . ?
N3 C11 C10 107.59(14) . . ?
N3 C11 H00I 110.2 . . ?
N3 C11 H00J 110.2 . . ?
C10 C11 H00I 110.2 . . ?
C10 C11 H00J 110.2 . . ?
H00I C11 H00J 108.5 . . ?
C3 C12 H00A 109.5 . . ?
C3 C12 H00B 109.5 . . ?
C3 C12 H00C 109.5 . . ?
H00A C12 H00B 109.5 . . ?
H00A C12 H00C 109.5 . . ?
H00B C12 H00C 109.5 . . ?
C9 C13 H00O 109.5 . . ?
C9 C13 H00P 109.5 . . ?
C9 C13 H00Q 109.5 . . ?
H00O C13 H00P 109.5 . . ?
H00O C13 H00Q 109.5 . . ?
H00P C13 H00Q 109.5 . . ?
O1 C14 H00R 116.9 . . ?
O1 C14 C15 126.1(2) . . ?
C15 C14 H00R 116.9 . . ?
C14 C15 C16 121.28(18) . . ?
C14 C15 C17 120.79(18) . . ?
C16 C15 C17 117.54(18) . . ?
C15 C16 H00S 109.5 . . ?
C15 C16 H00T 109.5 . . ?
C15 C16 H00U 109.5 . . ?
H00S C16 H00T 109.5 . . ?
H00S C16 H00U 109.5 . . ?
H00T C16 H00U 109.5 . . ?
C15 C17 H00V 109.5 . . ?
C15 C17 H00W 109.5 . . ?
C15 C17 H00X 109.5 . . ?
H00V C17 H00W 109.5 . . ?
H00V C17 H00X 109.5 . . ?
H00W C17 H00X 109.5 . . ?

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
Fe1 N1 C1 C2 -169.06(11) . . . . ?
Fe1 N1 C3 S1 152.86(7) . . . . ?
Fe1 N1 C3 C4 34.83(14) . . . . ?
Fe1 N1 C3 C12 -86.34(13) . . . . ?
Fe1 N2 C4 C3 -11.59(18) . . . . ?
Fe1 N2 C4 C5 164.68(12) . . . . ?
Fe1 N2 C8 C7 -165.12(13) . . . . ?
Fe1 N2 C8 C9 9.35(19) . . . . ?
Fe1 N3 C9 S2 -149.60(7) . . . . ?
Fe1 N3 C9 C8 -30.34(16) . . . . ?
Fe1 N3 C9 C13 88.75(14) . . . . ?
Fe1 N3 C11 C10 168.47(11) . . . . ?
S1 C3 C4 N2 -132.88(12) . . . . ?
S1 C3 C4 C5 50.96(19) . . . . ?
S2 C10 C11 N3 -41.00(17) . . . . ?
N1 C1 C2 S1 39.51(17) . . . . ?
N1 C3 C4 N2 -16.43(18) . . . . ?
N1 C3 C4 C5 167.41(15) . . . . ?
N2 C4 C5 C6 0.7(2) . . . . ?
N2 C8 C9 S2 132.20(13) . . . . ?
N2 C8 C9 N3 14.9(2) . . . . ?
N2 C8 C9 C13 -105.56(17) . . . . ?
C1 N1 C3 S1 32.00(14) . . . . ?
C1 N1 C3 C4 -86.03(15) . . . . ?
C1 N1 C3 C12 152.81(13) . . . . ?
C2 S1 C3 N1 -7.42(12) . . . . ?
C2 S1 C3 C4 110.58(12) . . . . ?
C2 S1 C3 C12 -127.72(13) . . . . ?
C3 S1 C2 C1 -17.88(13) . . . . ?
C3 N1 C1 C2 -47.48(18) . . . . ?
C3 C4 C5 C6 176.67(15) . . . . ?
C4 N2 C8 C7 2.0(2) . . . . ?
C4 N2 C8 C9 176.44(14) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C6 C7 C8 N2 0.2(3) . . . . ?
C6 C7 C8 C9 -173.88(16) . . . . ?
C7 C8 C9 S2 -53.4(2) . . . . ?
C7 C8 C9 N3 -170.76(15) . . . . ?
C7 C8 C9 C13 68.8(2) . . . . ?
C8 N2 C4 C3 -178.70(14) . . . . ?
C8 N2 C4 C5 -2.4(2) . . . . ?
C9 S2 C10 C11 21.42(14) . . . . ?
C9 N3 C11 C10 45.74(18) . . . . ?
C10 S2 C9 N3 2.79(13) . . . . ?
C10 S2 C9 C8 -116.79(13) . . . . ?
C10 S2 C9 C13 123.34(13) . . . . ?
C11 N3 C9 S2 -27.71(15) . . . . ?
C11 N3 C9 C8 91.55(16) . . . . ?
C11 N3 C9 C13 -149.36(14) . . . . ?
C12 C3 C4 N2 104.84(16) . . . . ?
C12 C3 C4 C5 -71.32(19) . . . . ?
O1 C14 C15 C16 -175.57(18) . . . . ?
O1 C14 C15 C17 -2.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mr2189
_database_code_depnum_ccdc_archive 'CCDC 2167687'
loop_
_audit_author_name
_audit_author_address
'Allen Oliver'
;University of Notre Dame
United States of America
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C39 H54 N9 S6 Zn3), 5(N O3), C F3 O3 S, 6(C2 H3 N)'
_chemical_formula_sum            'C91 H126 F3 N29 O18 S13 Zn6'
_chemical_formula_weight         2780.20

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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3083(6)
_cell_length_b                   13.1828(9)
_cell_length_c                   22.5513(15)
_cell_angle_alpha                78.421(2)
_cell_angle_beta                 79.935(2)
_cell_angle_gamma                77.547(2)
_cell_volume                     2903.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9362
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      28.30

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1434
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    1.533
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Bruker, 2021)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_monochromator     'Bruker TRIUMPH curved-graphite'
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            79779
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.605
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14444
_reflns_number_gt                13148
_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       'Bruker APEX-4 (Bruker, 2021)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
The triflate anion and one nitrate anion were found to be disordered
across independent inversion centers. As such they were modeled at
50% occupancy with symmetry constraints removed. Assignment of this 
species was supported by a void space analysis that revealed a void
volume of 46 Å^3 accounting for 33 electrons. This is too large
to be disordered acetonitrile.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+5.2787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14444
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.63106(2) 0.80100(2) 0.36636(2) 0.01674(6) Uani 1 1 d . . . . .
Zn2 Zn 0.53846(2) 0.94159(2) 0.20024(2) 0.01160(6) Uani 1 1 d . . . . .
Zn3 Zn 0.77428(3) 0.65028(2) 0.22487(2) 0.01845(6) Uani 1 1 d . . . . .
S1 S 0.79936(6) 0.67302(4) 0.32252(2) 0.02138(11) Uani 1 1 d . . . . .
S2 S 0.27890(10) 0.66633(10) 0.48996(4) 0.0627(3) Uani 1 1 d . . . . .
S3 S 0.55233(5) 0.95607(4) 0.30169(2) 0.01487(9) Uani 1 1 d . . . . .
S4 S 0.10602(5) 1.02636(5) 0.15380(2) 0.02142(11) Uani 1 1 d . . . . .
S5 S 0.65394(5) 0.78975(4) 0.16151(2) 0.01609(10) Uani 1 1 d . . . . .
S6 S 0.63373(9) 0.33153(5) 0.23962(3) 0.03759(16) Uani 1 1 d . . . . .
N1 N 0.80173(18) 0.82897(15) 0.39874(8) 0.0180(3) Uani 1 1 d . . . . .
N2 N 0.5656(2) 0.82392(19) 0.45671(8) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.4507(2) 0.73063(18) 0.39328(10) 0.0283(5) Uani 1 1 d . . . . .
H3 H 0.409(3) 0.735(2) 0.3637(15) 0.030(8) Uiso 1 1 d . . . . .
N4 N 0.67179(16) 1.05150(13) 0.17633(8) 0.0129(3) Uani 1 1 d . . . . .
N5 N 0.47437(16) 1.04397(13) 0.12344(7) 0.0128(3) Uani 1 1 d . . . . .
N6 N 0.32867(17) 0.92631(14) 0.20424(8) 0.0147(3) Uani 1 1 d . . . . .
H6 H 0.313(3) 0.865(2) 0.2184(13) 0.017(6) Uiso 1 1 d . . . . .
N7 N 0.94669(19) 0.69271(15) 0.16405(9) 0.0213(4) Uani 1 1 d . . . . .
N8 N 0.8996(2) 0.50723(15) 0.20990(10) 0.0267(4) Uani 1 1 d . . . . .
N9 N 0.6405(2) 0.53229(15) 0.24316(10) 0.0240(4) Uani 1 1 d . . . . .
H9 H 0.570(3) 0.541(3) 0.2681(15) 0.031(8) Uiso 1 1 d . . . . .
C1 C 0.9160(2) 0.76602(18) 0.30552(10) 0.0211(4) Uani 1 1 d . . . . .
H1A H 1.004201 0.731787 0.286380 0.025 Uiso 1 1 calc R U . . .
H1B H 0.881263 0.828271 0.276094 0.025 Uiso 1 1 calc R U . . .
C2 C 0.9337(2) 0.8017(2) 0.36362(10) 0.0220(4) Uani 1 1 d . . . . .
H2A H 0.990558 0.744262 0.388305 0.026 Uiso 1 1 calc R U . . .
H2B H 0.978163 0.863631 0.352821 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7874(2) 0.8529(2) 0.45194(10) 0.0243(5) Uani 1 1 d . . . . .
C4 C 0.6485(2) 0.8573(2) 0.48572(10) 0.0274(5) Uani 1 1 d . . . . .
C5 C 0.6058(3) 0.8852(3) 0.54286(12) 0.0390(7) Uani 1 1 d . . . . .
H5 H 0.663492 0.909389 0.563237 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4748(3) 0.8766(3) 0.56960(12) 0.0480(8) Uani 1 1 d . . . . .
H6A H 0.442114 0.896571 0.608466 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3920(3) 0.8393(3) 0.54030(12) 0.0449(8) Uani 1 1 d . . . . .
H7 H 0.303721 0.831737 0.558896 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4421(2) 0.8132(2) 0.48261(11) 0.0326(6) Uani 1 1 d . . . . .
C9 C 0.3608(3) 0.7760(3) 0.44327(11) 0.0348(6) Uani 1 1 d . . . . .
C10 C 0.4984(3) 0.6160(2) 0.41377(15) 0.0425(7) Uani 1 1 d . . . . .
H10A H 0.563991 0.605431 0.442713 0.051 Uiso 1 1 calc R U . . .
H10B H 0.542338 0.581685 0.378313 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3768(4) 0.5693(3) 0.44471(17) 0.0565(10) Uani 1 1 d . . . . .
H11A H 0.403704 0.500861 0.471120 0.068 Uiso 1 1 calc R U . . .
H11B H 0.325029 0.558677 0.414118 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8984(3) 0.8695(3) 0.48165(13) 0.0415(7) Uani 1 1 d . . . . .
H12A H 0.934754 0.930621 0.458108 0.062 Uiso 1 1 calc R U . . .
H12B H 0.969551 0.806701 0.482929 0.062 Uiso 1 1 calc R U . . .
H12C H 0.863526 0.882100 0.523367 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2573(3) 0.8695(3) 0.41865(13) 0.0408(7) Uani 1 1 d . . . . .
H13A H 0.303321 0.924450 0.393553 0.061 Uiso 1 1 calc R U . . .
H13B H 0.197997 0.897736 0.452885 0.061 Uiso 1 1 calc R U . . .
H13C H 0.204038 0.846298 0.393702 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6762(2) 1.04361(16) 0.28476(9) 0.0160(4) Uani 1 1 d . . . . .
H14A H 0.628311 1.116066 0.288798 0.019 Uiso 1 1 calc R U . . .
H14B H 0.738139 1.020937 0.315898 0.019 Uiso 1 1 calc R U . . .
C15 C 0.75950(19) 1.04653(16) 0.22130(9) 0.0149(4) Uani 1 1 d . . . . .
H15A H 0.803140 1.108955 0.211180 0.018 Uiso 1 1 calc R U . . .
H15B H 0.830431 0.982585 0.220917 0.018 Uiso 1 1 calc R U . . .
C16 C 0.66400(19) 1.11803(15) 0.12692(9) 0.0135(3) Uani 1 1 d . . . . .
C17 C 0.55369(19) 1.11196(15) 0.09298(9) 0.0137(4) Uani 1 1 d . . . . .
C18 C 0.5274(2) 1.17169(17) 0.03719(10) 0.0195(4) Uani 1 1 d . . . . .
H18 H 0.582814 1.220002 0.015772 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4165(2) 1.15903(19) 0.01304(10) 0.0235(4) Uani 1 1 d . . . . .
H19 H 0.397461 1.197964 -0.025720 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3349(2) 1.09028(19) 0.04527(10) 0.0219(4) Uani 1 1 d . . . . .
H20 H 0.259067 1.081720 0.029436 0.026 Uiso 1 1 calc R U . . .
C21 C 0.3671(2) 1.03355(16) 0.10198(9) 0.0152(4) Uani 1 1 d . . . . .
C22 C 0.28489(19) 0.95637(17) 0.14289(9) 0.0154(4) Uani 1 1 d . . . . .
C23 C 0.2428(2) 0.9945(2) 0.24612(10) 0.0220(4) Uani 1 1 d . . . . .
H23A H 0.267170 1.065220 0.237170 0.026 Uiso 1 1 calc R U . . .
H23B H 0.254186 0.963305 0.289076 0.026 Uiso 1 1 calc R U . . .
C24 C 0.0987(2) 1.0027(2) 0.23589(10) 0.0264(5) Uani 1 1 d . . . . .
H24A H 0.038842 1.061688 0.253771 0.032 Uiso 1 1 calc R U . . .
H24B H 0.066046 0.936493 0.254295 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7506(2) 1.19825(18) 0.10075(10) 0.0234(4) Uani 1 1 d . . . . .
H25A H 0.809115 1.177635 0.064252 0.035 Uiso 1 1 calc R U . . .
H25B H 0.805655 1.202493 0.131175 0.035 Uiso 1 1 calc R U . . .
H25C H 0.693952 1.267174 0.089689 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2964(2) 0.85837(19) 0.11477(10) 0.0223(4) Uani 1 1 d . . . . .
H26A H 0.244561 0.809493 0.142459 0.033 Uiso 1 1 calc R U . . .
H26B H 0.390722 0.823949 0.108203 0.033 Uiso 1 1 calc R U . . .
H26C H 0.261145 0.878639 0.075562 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7970(2) 0.83028(17) 0.10778(10) 0.0192(4) Uani 1 1 d . . . . .
H27A H 0.808078 0.796508 0.071304 0.023 Uiso 1 1 calc R U . . .
H27B H 0.776126 0.907514 0.094211 0.023 Uiso 1 1 calc R U . . .
C28 C 0.9299(2) 0.80235(18) 0.13405(10) 0.0216(4) Uani 1 1 d . . . . .
H28A H 1.005156 0.812360 0.100899 0.026 Uiso 1 1 calc R U . . .
H28B H 0.928782 0.848563 0.163815 0.026 Uiso 1 1 calc R U . . .
C29 C 1.0435(2) 0.61953(19) 0.14922(11) 0.0254(5) Uani 1 1 d . . . . .
C30 C 1.0236(3) 0.5107(2) 0.18000(13) 0.0300(5) Uani 1 1 d . . . . .
C31 C 1.1168(3) 0.4184(2) 0.17551(18) 0.0460(8) Uani 1 1 d . . . . .
H31 H 1.204903 0.420114 0.154600 0.055 Uiso 1 1 calc R U . . .
C32 C 1.0771(4) 0.3225(2) 0.2027(2) 0.0573(10) Uani 1 1 d . . . . .
H32 H 1.139627 0.258303 0.201030 0.069 Uiso 1 1 calc R U . . .
C33 C 0.9486(4) 0.3205(2) 0.23195(17) 0.0480(8) Uani 1 1 d . . . . .
H33 H 0.920821 0.255663 0.249914 0.058 Uiso 1 1 calc R U . . .
C34 C 0.8599(3) 0.41666(19) 0.23441(13) 0.0322(6) Uani 1 1 d . . . . .
C35 C 0.7155(3) 0.42584(18) 0.26463(12) 0.0293(5) Uani 1 1 d . . . . .
C36 C 0.5955(3) 0.53104(19) 0.18405(12) 0.0290(5) Uani 1 1 d . . . . .
H36A H 0.672940 0.528060 0.151182 0.035 Uiso 1 1 calc R U . . .
H36B H 0.529448 0.595887 0.172871 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5315(3) 0.4340(2) 0.19159(14) 0.0379(7) Uani 1 1 d . . . . .
H37A H 0.533334 0.413658 0.151474 0.046 Uiso 1 1 calc R U . . .
H37B H 0.437384 0.447680 0.211471 0.046 Uiso 1 1 calc R U . . .
C38 C 1.1660(3) 0.6298(2) 0.10352(14) 0.0353(6) Uani 1 1 d . . . . .
H38A H 1.156793 0.701904 0.080666 0.053 Uiso 1 1 calc R U . . .
H38B H 1.176385 0.580210 0.075176 0.053 Uiso 1 1 calc R U . . .
H38C H 1.245061 0.613897 0.124772 0.053 Uiso 1 1 calc R U . . .
C39 C 0.7097(4) 0.4029(2) 0.33414(13) 0.0387(7) Uani 1 1 d . . . . .
H39A H 0.760787 0.332218 0.346605 0.058 Uiso 1 1 calc R U . . .
H39B H 0.616132 0.406795 0.353191 0.058 Uiso 1 1 calc R U . . .
H39C H 0.748471 0.455138 0.347171 0.058 Uiso 1 1 calc R U . . .
O1 O 0.3123(5) 0.7304(3) 0.28831(15) 0.1125(18) Uani 1 1 d . . . . .
O2 O 0.3561(3) 0.5626(2) 0.30479(13) 0.0675(8) Uani 1 1 d . . . . .
O3 O 0.2231(3) 0.6485(3) 0.24105(13) 0.0645(8) Uani 1 1 d . . . . .
N10 N 0.2969(2) 0.6467(2) 0.27761(10) 0.0330(5) Uani 1 1 d . . . . .
O4 O 1.0958(3) 1.1056(4) 0.36231(15) 0.0917(13) Uani 1 1 d . . . . .
O5 O 0.8909(3) 1.1069(3) 0.35150(14) 0.0734(10) Uani 1 1 d . . . . .
O6 O 0.9377(4) 1.2076(3) 0.40241(18) 0.0919(13) Uani 1 1 d . . . . .
N11 N 0.9776(2) 1.13114(18) 0.37352(9) 0.0283(4) Uani 1 1 d . . . . .
O21 O -0.0230(5) 0.8945(5) -0.0096(2) 0.0532(13) Uani 0.5 1 d . . P A -1
O22 O -0.0948(12) 1.0530(10) -0.0026(4) 0.104(5) Uani 0.5 1 d . . P A -1
O23 O 0.1164(8) 0.9829(8) -0.0025(4) 0.061(3) Uani 0.5 1 d . . P A -1
N12 N 0.0040(13) 0.9792(6) -0.0042(4) 0.0328(18) Uani 0.5 1 d . . P A -1
S7 S 0.4417(6) 0.4727(4) -0.00530(18) 0.0273(7) Uani 0.5 1 d . . P B -1
O7 O 0.5108(10) 0.4034(14) -0.0483(8) 0.032(2) Uani 0.5 1 d . . P B -1
O8 O 0.3961(10) 0.4174(9) 0.0556(4) 0.0361(17) Uani 0.5 1 d . . P B -1
O9 O 0.3505(16) 0.5647(12) -0.0292(7) 0.039(2) Uani 0.5 1 d . . P B -1
C40 C 0.573(3) 0.534(2) 0.0075(10) 0.039(6) Uani 0.5 1 d . . P B -1
F1 F 0.6352(9) 0.5823(7) -0.0401(3) 0.0371(14) Uani 0.5 1 d . . P B -1
F2 F 0.6724(15) 0.4546(10) 0.0339(7) 0.045(2) Uani 0.5 1 d . . P B -1
F3 F 0.5313(9) 0.5951(12) 0.0502(7) 0.042(2) Uani 0.5 1 d . . P B -1
N13 N 0.3923(3) 1.2161(3) 0.2213(2) 0.0773(13) Uani 1 1 d . . . . .
C41 C 0.3487(4) 1.2515(3) 0.2649(2) 0.0597(10) Uani 1 1 d . . . . .
C42 C 0.2908(6) 1.2996(5) 0.3198(2) 0.0880(16) Uani 1 1 d . . . . .
H42A H 0.299368 1.372107 0.314110 0.132 Uiso 1 1 d R U . . .
H42B H 0.336028 1.260566 0.353460 0.132 Uiso 1 1 d R U . . .
H42C H 0.197646 1.294917 0.330030 0.132 Uiso 1 1 d R U . . .
N14 N 0.8179(4) 0.6134(3) 0.5150(2) 0.0762(11) Uani 1 1 d . . . . .
C43 C 0.8892(4) 0.5875(3) 0.5499(2) 0.0634(11) Uani 1 1 d . . . . .
C44 C 0.9843(5) 0.5526(4) 0.5923(3) 0.0886(16) Uani 1 1 d . . . . .
H44A H 0.936695 0.567633 0.631006 0.133 Uiso 1 1 d R U . . .
H44B H 1.056435 0.591183 0.582986 0.133 Uiso 1 1 d R U . . .
H44C H 1.018335 0.478044 0.598207 0.133 Uiso 1 1 d R U . . .
N15 N 0.8786(4) 0.5747(3) 0.05902(17) 0.0714(10) Uani 1 1 d . . . . .
C45 C 0.9126(4) 0.6176(3) 0.0110(2) 0.0583(9) Uani 1 1 d . . . . .
C46 C 0.9550(7) 0.6766(4) -0.0434(3) 0.107(2) Uani 1 1 d . . . . .
H46A H 0.992705 0.735457 -0.040173 0.161 Uiso 1 1 d R U . . .
H46B H 0.890085 0.696367 -0.071393 0.161 Uiso 1 1 d R U . . .
H46C H 1.027922 0.629867 -0.062433 0.161 Uiso 1 1 d R U . . .


_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 N2 2.0921(19) . ?
Zn1 N1 2.1451(18) . ?
Zn1 N3 2.193(2) . ?
Zn1 S3 2.3380(6) . ?
Zn1 S1 2.3751(6) . ?
Zn2 N5 2.0820(16) . ?
Zn2 N4 2.1367(16) . ?
Zn2 N6 2.1995(17) . ?
Zn2 S5 2.3447(5) . ?
Zn2 S3 2.3648(5) . ?
Zn3 N8 2.095(2) . ?
Zn3 N7 2.150(2) . ?
Zn3 N9 2.227(2) . ?
Zn3 S1 2.3461(6) . ?
Zn3 S5 2.3543(5) . ?
S1 C1 1.839(2) . ?
S2 C11 1.817(5) . ?
S2 C9 1.875(3) . ?
S3 C14 1.843(2) . ?
S4 C24 1.805(2) . ?
S4 C22 1.874(2) . ?
S5 C27 1.839(2) . ?
S6 C37 1.818(3) . ?
S6 C35 1.864(3) . ?
N1 C3 1.277(3) . ?
N1 C2 1.461(3) . ?
N2 C8 1.330(3) . ?
N2 C4 1.351(3) . ?
N3 C9 1.468(4) . ?
N3 C10 1.489(4) . ?
N3 H3 0.84(3) . ?
N4 C16 1.275(3) . ?
N4 C15 1.455(2) . ?
N5 C21 1.325(3) . ?
N5 C17 1.348(2) . ?
N6 C23 1.480(3) . ?
N6 C22 1.482(2) . ?
N6 H6 0.84(3) . ?
N7 C29 1.279(3) . ?
N7 C28 1.455(3) . ?
N8 C34 1.329(3) . ?
N8 C30 1.343(4) . ?
N9 C35 1.480(3) . ?
N9 C36 1.490(3) . ?
N9 H9 0.84(3) . ?
C1 C2 1.529(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.495(3) . ?
C3 C12 1.498(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.398(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.395(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.530(4) . ?
C9 C13 1.526(4) . ?
C10 C11 1.514(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.533(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C25 1.496(3) . ?
C16 C17 1.501(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.402(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.525(3) . ?
C22 C26 1.524(3) . ?
C23 C24 1.521(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.530(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C38 1.496(4) . ?
C29 C30 1.503(4) . ?
C30 C31 1.388(4) . ?
C31 C32 1.402(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.515(4) . ?
C35 C39 1.529(4) . ?
C36 C37 1.529(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O1 N10 1.223(4) . ?
O2 N10 1.243(3) . ?
O3 N10 1.210(3) . ?
O4 N11 1.189(3) . ?
O5 N11 1.220(3) . ?
O6 N11 1.265(4) . ?
O21 N12 1.240(10) . ?
O22 N12 1.249(14) . ?
O23 N12 1.178(15) . ?
S7 O9 1.438(18) . ?
S7 O7 1.455(18) . ?
S7 O8 1.469(10) . ?
S7 C40 1.81(2) . ?
C40 F1 1.28(2) . ?
C40 F3 1.34(3) . ?
C40 F2 1.41(3) . ?
N13 C41 1.151(6) . ?
C41 C42 1.478(7) . ?
C42 H42A 0.9599 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N14 C43 1.123(6) . ?
C43 C44 1.429(7) . ?
C44 H44A 0.9598 . ?
C44 H44B 0.9599 . ?
C44 H44C 0.9599 . ?
N15 C45 1.150(5) . ?
C45 C46 1.370(6) . ?
C46 H46A 0.9598 . ?
C46 H46B 0.9599 . ?
C46 H46C 0.9601 . ?

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 N1 74.37(7) . . ?
N2 Zn1 N3 75.50(8) . . ?
N1 Zn1 N3 144.12(7) . . ?
N2 Zn1 S3 108.18(6) . . ?
N1 Zn1 S3 106.07(5) . . ?
N3 Zn1 S3 101.49(6) . . ?
N2 Zn1 S1 132.42(6) . . ?
N1 Zn1 S1 80.93(5) . . ?
N3 Zn1 S1 106.14(7) . . ?
S3 Zn1 S1 117.56(2) . . ?
N5 Zn2 N4 74.74(6) . . ?
N5 Zn2 N6 75.60(6) . . ?
N4 Zn2 N6 143.44(7) . . ?
N5 Zn2 S5 103.55(5) . . ?
N4 Zn2 S5 105.91(5) . . ?
N6 Zn2 S5 101.41(5) . . ?
N5 Zn2 S3 135.96(5) . . ?
N4 Zn2 S3 84.07(5) . . ?
N6 Zn2 S3 103.21(5) . . ?
S5 Zn2 S3 119.39(2) . . ?
N8 Zn3 N7 74.50(8) . . ?
N8 Zn3 N9 74.29(8) . . ?
N7 Zn3 N9 140.91(8) . . ?
N8 Zn3 S1 106.16(6) . . ?
N7 Zn3 S1 106.83(5) . . ?
N9 Zn3 S1 104.01(6) . . ?
N8 Zn3 S5 133.63(6) . . ?
N7 Zn3 S5 84.04(5) . . ?
N9 Zn3 S5 101.18(5) . . ?
S1 Zn3 S5 119.37(2) . . ?
C1 S1 Zn3 102.65(7) . . ?
C1 S1 Zn1 89.75(7) . . ?
Zn3 S1 Zn1 115.50(2) . . ?
C11 S2 C9 93.43(14) . . ?
C14 S3 Zn1 110.02(7) . . ?
C14 S3 Zn2 98.37(6) . . ?
Zn1 S3 Zn2 117.01(2) . . ?
C24 S4 C22 92.42(10) . . ?
C27 S5 Zn2 105.62(7) . . ?
C27 S5 Zn3 98.23(7) . . ?
Zn2 S5 Zn3 119.97(2) . . ?
C37 S6 C35 94.02(11) . . ?
C3 N1 C2 122.16(19) . . ?
C3 N1 Zn1 118.92(15) . . ?
C2 N1 Zn1 118.01(13) . . ?
C8 N2 C4 121.6(2) . . ?
C8 N2 Zn1 120.20(17) . . ?
C4 N2 Zn1 118.03(15) . . ?
C9 N3 C10 109.7(2) . . ?
C9 N3 Zn1 111.82(16) . . ?
C10 N3 Zn1 106.12(16) . . ?
C9 N3 H3 110(2) . . ?
C10 N3 H3 106(2) . . ?
Zn1 N3 H3 112(2) . . ?
C16 N4 C15 125.78(17) . . ?
C16 N4 Zn2 118.90(14) . . ?
C15 N4 Zn2 115.21(12) . . ?
C21 N5 C17 121.67(17) . . ?
C21 N5 Zn2 120.22(13) . . ?
C17 N5 Zn2 117.69(13) . . ?
C23 N6 C22 109.99(16) . . ?
C23 N6 Zn2 108.70(13) . . ?
C22 N6 Zn2 111.32(12) . . ?
C23 N6 H6 105.3(19) . . ?
C22 N6 H6 106.9(19) . . ?
Zn2 N6 H6 114.4(19) . . ?
C29 N7 C28 125.0(2) . . ?
C29 N7 Zn3 118.90(17) . . ?
C28 N7 Zn3 114.95(14) . . ?
C34 N8 C30 122.0(2) . . ?
C34 N8 Zn3 119.98(19) . . ?
C30 N8 Zn3 117.73(17) . . ?
C35 N9 C36 108.20(18) . . ?
C35 N9 Zn3 110.35(16) . . ?
C36 N9 Zn3 107.17(15) . . ?
C35 N9 H9 106(2) . . ?
C36 N9 H9 106(2) . . ?
Zn3 N9 H9 119(2) . . ?
C2 C1 S1 111.08(15) . . ?
C2 C1 H1A 109.4 . . ?
S1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
S1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 108.80(17) . . ?
N1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 114.4(2) . . ?
N1 C3 C12 124.8(2) . . ?
C4 C3 C12 120.7(2) . . ?
N2 C4 C5 120.9(2) . . ?
N2 C4 C3 113.3(2) . . ?
C5 C4 C3 125.6(2) . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C8 118.0(3) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
N2 C8 C7 120.8(3) . . ?
N2 C8 C9 115.0(2) . . ?
C7 C8 C9 124.1(2) . . ?
N3 C9 C13 111.1(2) . . ?
N3 C9 C8 109.9(2) . . ?
C13 C9 C8 108.9(3) . . ?
N3 C9 S2 105.7(2) . . ?
C13 C9 S2 111.54(18) . . ?
C8 C9 S2 109.59(17) . . ?
N3 C10 C11 107.3(3) . . ?
N3 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N3 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
C10 C11 S2 104.4(3) . . ?
C10 C11 H11A 110.9 . . ?
S2 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
S2 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 S3 115.14(14) . . ?
C15 C14 H14A 108.5 . . ?
S3 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
S3 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N4 C15 C14 109.08(16) . . ?
N4 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
N4 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N4 C16 C25 127.38(19) . . ?
N4 C16 C17 113.91(17) . . ?
C25 C16 C17 118.71(18) . . ?
N5 C17 C18 120.80(19) . . ?
N5 C17 C16 113.57(17) . . ?
C18 C17 C16 125.57(18) . . ?
C17 C18 C19 118.13(19) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 118.1(2) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
N5 C21 C20 120.90(19) . . ?
N5 C21 C22 115.35(17) . . ?
C20 C21 C22 123.75(18) . . ?
N6 C22 C26 110.14(17) . . ?
N6 C22 C21 110.25(16) . . ?
C26 C22 C21 111.25(17) . . ?
N6 C22 S4 106.75(13) . . ?
C26 C22 S4 110.51(14) . . ?
C21 C22 S4 107.81(14) . . ?
N6 C23 C24 106.90(18) . . ?
N6 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
N6 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
C23 C24 S4 104.21(15) . . ?
C23 C24 H24A 110.9 . . ?
S4 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
S4 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 S5 114.38(15) . . ?
C28 C27 H27A 108.7 . . ?
S5 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
S5 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N7 C28 C27 107.98(18) . . ?
N7 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
N7 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
N7 C29 C38 128.0(2) . . ?
N7 C29 C30 113.8(2) . . ?
C38 C29 C30 118.1(2) . . ?
N8 C30 C31 120.4(3) . . ?
N8 C30 C29 113.8(2) . . ?
C31 C30 C29 125.6(3) . . ?
C30 C31 C32 118.0(3) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 118.1(3) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
N8 C34 C33 120.8(3) . . ?
N8 C34 C35 115.6(2) . . ?
C33 C34 C35 123.6(3) . . ?
N9 C35 C34 109.1(2) . . ?
N9 C35 C39 111.8(2) . . ?
C34 C35 C39 110.2(2) . . ?
N9 C35 S6 105.95(17) . . ?
C34 C35 S6 109.86(18) . . ?
C39 C35 S6 109.90(18) . . ?
N9 C36 C37 108.2(2) . . ?
N9 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
N9 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C36 C37 S6 104.62(19) . . ?
C36 C37 H37A 110.8 . . ?
S6 C37 H37A 110.8 . . ?
C36 C37 H37B 110.8 . . ?
S6 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C29 C38 H38A 109.5 . . ?
C29 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C29 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 N10 O1 118.7(3) . . ?
O3 N10 O2 121.9(3) . . ?
O1 N10 O2 119.4(3) . . ?
O4 N11 O5 127.9(3) . . ?
O4 N11 O6 115.5(3) . . ?
O5 N11 O6 115.0(3) . . ?
O23 N12 O21 118.6(9) . . ?
O23 N12 O22 127.2(10) . . ?
O21 N12 O22 114.1(12) . . ?
O9 S7 O7 116.3(9) . . ?
O9 S7 O8 115.9(8) . . ?
O7 S7 O8 114.3(9) . . ?
O9 S7 C40 100.0(8) . . ?
O7 S7 C40 103.2(8) . . ?
O8 S7 C40 104.0(7) . . ?
F1 C40 F3 111(2) . . ?
F1 C40 F2 105.3(19) . . ?
F3 C40 F2 102.6(18) . . ?
F1 C40 S7 116.1(16) . . ?
F3 C40 S7 112.4(16) . . ?
F2 C40 S7 108.8(14) . . ?
N13 C41 C42 178.4(5) . . ?
C41 C42 H42A 112.3 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 109.1 . . ?
C41 C42 H42C 109.7 . . ?
H42A C42 H42C 109.1 . . ?
H42B C42 H42C 107.8 . . ?
N14 C43 C44 177.4(6) . . ?
C43 C44 H44A 106.0 . . ?
C43 C44 H44B 112.9 . . ?
H44A C44 H44B 106.2 . . ?
C43 C44 H44C 114.2 . . ?
H44A C44 H44C 106.1 . . ?
H44B C44 H44C 110.8 . . ?
N15 C45 C46 174.2(5) . . ?
C45 C46 H46A 115.5 . . ?
C45 C46 H46B 113.7 . . ?
H46A C46 H46B 111.6 . . ?
C45 C46 H46C 104.8 . . ?
H46A C46 H46C 105.0 . . ?
H46B C46 H46C 105.0 . . ?

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
Zn3 S1 C1 C2 173.46(14) . . . . ?
Zn1 S1 C1 C2 57.34(15) . . . . ?
C3 N1 C2 C1 174.0(2) . . . . ?
Zn1 N1 C2 C1 5.0(2) . . . . ?
S1 C1 C2 N1 -45.9(2) . . . . ?
C2 N1 C3 C4 -168.3(2) . . . . ?
Zn1 N1 C3 C4 0.5(3) . . . . ?
C2 N1 C3 C12 8.1(4) . . . . ?
Zn1 N1 C3 C12 177.0(2) . . . . ?
C8 N2 C4 C5 -2.3(4) . . . . ?
Zn1 N2 C4 C5 172.7(2) . . . . ?
C8 N2 C4 C3 173.7(2) . . . . ?
Zn1 N2 C4 C3 -11.3(3) . . . . ?
N1 C3 C4 N2 6.8(3) . . . . ?
C12 C3 C4 N2 -169.8(3) . . . . ?
N1 C3 C4 C5 -177.4(3) . . . . ?
C12 C3 C4 C5 6.0(5) . . . . ?
N2 C4 C5 C6 0.6(5) . . . . ?
C3 C4 C5 C6 -174.8(3) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C5 C6 C7 C8 -1.6(5) . . . . ?
C4 N2 C8 C7 2.0(4) . . . . ?
Zn1 N2 C8 C7 -172.9(2) . . . . ?
C4 N2 C8 C9 179.2(2) . . . . ?
Zn1 N2 C8 C9 4.3(3) . . . . ?
C6 C7 C8 N2 0.0(5) . . . . ?
C6 C7 C8 C9 -177.0(3) . . . . ?
C10 N3 C9 C13 -150.6(2) . . . . ?
Zn1 N3 C9 C13 91.9(2) . . . . ?
C10 N3 C9 C8 88.8(3) . . . . ?
Zn1 N3 C9 C8 -28.7(3) . . . . ?
C10 N3 C9 S2 -29.5(2) . . . . ?
Zn1 N3 C9 S2 -146.93(11) . . . . ?
N2 C8 C9 N3 16.9(3) . . . . ?
C7 C8 C9 N3 -166.0(3) . . . . ?
N2 C8 C9 C13 -105.0(3) . . . . ?
C7 C8 C9 C13 72.1(4) . . . . ?
N2 C8 C9 S2 132.7(2) . . . . ?
C7 C8 C9 S2 -50.2(4) . . . . ?
C11 S2 C9 N3 4.14(19) . . . . ?
C11 S2 C9 C13 125.1(2) . . . . ?
C11 S2 C9 C8 -114.3(2) . . . . ?
C9 N3 C10 C11 47.5(3) . . . . ?
Zn1 N3 C10 C11 168.5(2) . . . . ?
N3 C10 C11 S2 -41.4(3) . . . . ?
C9 S2 C11 C10 21.0(2) . . . . ?
Zn1 S3 C14 C15 103.38(14) . . . . ?
Zn2 S3 C14 C15 -19.45(15) . . . . ?
C16 N4 C15 C14 128.8(2) . . . . ?
Zn2 N4 C15 C14 -47.33(19) . . . . ?
S3 C14 C15 N4 43.0(2) . . . . ?
C15 N4 C16 C25 6.5(3) . . . . ?
Zn2 N4 C16 C25 -177.43(17) . . . . ?
C15 N4 C16 C17 -173.38(17) . . . . ?
Zn2 N4 C16 C17 2.7(2) . . . . ?
C21 N5 C17 C18 -1.6(3) . . . . ?
Zn2 N5 C17 C18 170.91(15) . . . . ?
C21 N5 C17 C16 175.73(17) . . . . ?
Zn2 N5 C17 C16 -11.8(2) . . . . ?
N4 C16 C17 N5 5.8(2) . . . . ?
C25 C16 C17 N5 -174.11(18) . . . . ?
N4 C16 C17 C18 -177.0(2) . . . . ?
C25 C16 C17 C18 3.0(3) . . . . ?
N5 C17 C18 C19 -0.4(3) . . . . ?
C16 C17 C18 C19 -177.4(2) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C17 N5 C21 C20 2.5(3) . . . . ?
Zn2 N5 C21 C20 -169.80(16) . . . . ?
C17 N5 C21 C22 -177.85(17) . . . . ?
Zn2 N5 C21 C22 9.8(2) . . . . ?
C19 C20 C21 N5 -1.4(3) . . . . ?
C19 C20 C21 C22 179.0(2) . . . . ?
C23 N6 C22 C26 -142.22(18) . . . . ?
Zn2 N6 C22 C26 97.23(16) . . . . ?
C23 N6 C22 C21 94.63(19) . . . . ?
Zn2 N6 C22 C21 -25.92(19) . . . . ?
C23 N6 C22 S4 -22.21(19) . . . . ?
Zn2 N6 C22 S4 -142.76(9) . . . . ?
N5 C21 C22 N6 11.8(2) . . . . ?
C20 C21 C22 N6 -168.5(2) . . . . ?
N5 C21 C22 C26 -110.7(2) . . . . ?
C20 C21 C22 C26 68.9(3) . . . . ?
N5 C21 C22 S4 128.00(16) . . . . ?
C20 C21 C22 S4 -52.4(2) . . . . ?
C24 S4 C22 N6 -3.98(16) . . . . ?
C24 S4 C22 C26 115.79(17) . . . . ?
C24 S4 C22 C21 -122.43(15) . . . . ?
C22 N6 C23 C24 44.4(2) . . . . ?
Zn2 N6 C23 C24 166.50(15) . . . . ?
N6 C23 C24 S4 -45.2(2) . . . . ?
C22 S4 C24 C23 27.57(18) . . . . ?
Zn2 S5 C27 C28 99.26(15) . . . . ?
Zn3 S5 C27 C28 -25.12(16) . . . . ?
C29 N7 C28 C27 119.3(2) . . . . ?
Zn3 N7 C28 C27 -48.2(2) . . . . ?
S5 C27 C28 N7 47.9(2) . . . . ?
C28 N7 C29 C38 6.6(4) . . . . ?
Zn3 N7 C29 C38 173.6(2) . . . . ?
C28 N7 C29 C30 -169.6(2) . . . . ?
Zn3 N7 C29 C30 -2.6(3) . . . . ?
C34 N8 C30 C31 -2.2(4) . . . . ?
Zn3 N8 C30 C31 171.8(2) . . . . ?
C34 N8 C30 C29 173.0(2) . . . . ?
Zn3 N8 C30 C29 -13.1(3) . . . . ?
N7 C29 C30 N8 10.1(3) . . . . ?
C38 C29 C30 N8 -166.5(2) . . . . ?
N7 C29 C30 C31 -175.1(3) . . . . ?
C38 C29 C30 C31 8.3(4) . . . . ?
N8 C30 C31 C32 0.3(5) . . . . ?
C29 C30 C31 C32 -174.3(3) . . . . ?
C30 C31 C32 C33 1.3(6) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C30 N8 C34 C33 2.5(4) . . . . ?
Zn3 N8 C34 C33 -171.3(2) . . . . ?
C30 N8 C34 C35 -177.9(2) . . . . ?
Zn3 N8 C34 C35 8.3(3) . . . . ?
C32 C33 C34 N8 -0.9(5) . . . . ?
C32 C33 C34 C35 179.5(3) . . . . ?
C36 N9 C35 C34 84.3(2) . . . . ?
Zn3 N9 C35 C34 -32.6(2) . . . . ?
C36 N9 C35 C39 -153.6(2) . . . . ?
Zn3 N9 C35 C39 89.5(2) . . . . ?
C36 N9 C35 S6 -33.9(2) . . . . ?
Zn3 N9 C35 S6 -150.83(12) . . . . ?
N8 C34 C35 N9 17.4(3) . . . . ?
C33 C34 C35 N9 -162.9(3) . . . . ?
N8 C34 C35 C39 -105.6(2) . . . . ?
C33 C34 C35 C39 74.0(3) . . . . ?
N8 C34 C35 S6 133.2(2) . . . . ?
C33 C34 C35 S6 -47.2(3) . . . . ?
C37 S6 C35 N9 10.1(2) . . . . ?
C37 S6 C35 C34 -107.60(19) . . . . ?
C37 S6 C35 C39 131.0(2) . . . . ?
C35 N9 C36 C37 47.9(3) . . . . ?
Zn3 N9 C36 C37 166.84(19) . . . . ?
N9 C36 C37 S6 -37.8(3) . . . . ?
C35 S6 C37 C36 15.4(2) . . . . ?
O9 S7 C40 F1 -63.9(17) . . . . ?
O7 S7 C40 F1 56.4(18) . . . . ?
O8 S7 C40 F1 176.0(18) . . . . ?
O9 S7 C40 F3 64.8(17) . . . . ?
O7 S7 C40 F3 -175(2) . . . . ?
O8 S7 C40 F3 -55.4(16) . . . . ?
O9 S7 C40 F2 177.7(18) . . . . ?
O7 S7 C40 F2 -62.1(16) . . . . ?
O8 S7 C40 F2 57.5(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O1 0.84(3) 2.13(3) 2.970(3) 174(3) . yes
N6 H6 O1 0.84(3) 2.13(3) 2.899(3) 152(3) . yes
N9 H9 O2 0.84(3) 2.20(3) 2.996(4) 160(3) . yes

_refine_diff_density_max         2.630
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.087



