# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_P-1_first
_database_code_depnum_ccdc_archive 'CCDC 2352918'
loop_
_audit_author_name
_audit_author_address
'Tim-Niclas Streit'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2023-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C4 N4 Ni, 2(C13 H8 F3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H20 Cl4 F6 N4 Ni S2'
_chemical_formula_weight         839.168
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ni 0.34081 1.11732 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.5146(3)
_cell_length_b                   10.6915(5)
_cell_length_c                   12.0434(5)
_cell_angle_alpha                103.512(2)
_cell_angle_beta                 103.720(2)
_cell_angle_gamma                106.570(2)
_cell_volume                     852.48(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8016
_cell_measurement_temperature    105
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0351 after correction.
The Ratio of minimum to maximum transmission is 0.8956.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       cube
_exptl_crystal_F_000             423.471
_exptl_crystal_preparation       'slow Diffusion of DCM solutions'
_exptl_crystal_recrystallization_method 'slow Diffusion of DCM solutions'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.9971
_diffrn_reflns_Laue_measured_fraction_max 0.9961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19125
_diffrn_reflns_point_group_measured_fraction_full 0.9971
_diffrn_reflns_point_group_measured_fraction_max 0.9961
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.30
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2912
_reflns_number_total             3348
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.3394
_refine_diff_density_min         -0.2839
_refine_diff_density_rms         0.0710
_refine_ls_d_res_high            0.8096
_refine_ls_d_res_low             8.8502
_refine_ls_goodness_of_fit_ref   1.0287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    19
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.0287
_refine_ls_shift/su_max          -0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+0.5865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0655
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b)
1.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 1.0 0.5 0.5 0.01662(9) Uani 1.000000 2 S T P
S1 S 0.56021(7) 0.61058(5) 0.25356(4) 0.01671(11) Uani 1.000000 1 . . .
Cl1 Cl 0.81812(9) 1.02841(6) 0.65946(5) 0.03682(15) Uani 1.000000 1 . . .
Cl2 Cl 0.93617(9) 0.91552(6) 0.85203(5) 0.03842(15) Uani 1.000000 1 . . .
F3 F 0.23739(19) 0.60661(15) 0.30820(12) 0.0378(3) Uani 1.000000 1 . . .
F2 F 0.4996(2) 0.68656(15) 0.45926(11) 0.0432(4) Uani 1.000000 1 . . .
F1 F 0.3672(2) 0.46974(14) 0.36494(14) 0.0450(4) Uani 1.000000 1 . . .
N1 N 0.6488(3) 0.33539(18) 0.27497(16) 0.0286(4) Uani 1.000000 1 . . .
N2 N 0.9330(3) 0.75566(18) 0.46594(16) 0.0282(4) Uani 1.000000 1 . . .
C4 C 0.5504(3) 0.76725(19) 0.22999(17) 0.0174(4) Uani 1.000000 1 . . .
C5 C 0.3095(3) 0.36768(19) 0.06616(17) 0.0203(4) Uani 1.000000 1 . . .
H5 H 0.3530(3) 0.31563(19) 0.11071(17) 0.0244(5) Uiso 1.000000 1 R . .
C6 C 0.4160(3) 0.74079(19) 0.11668(17) 0.0184(4) Uani 1.000000 1 . . .
C7 C 0.3759(3) 0.50963(19) 0.11184(16) 0.0173(4) Uani 1.000000 1 . . .
C15 C 0.6686(3) 0.8978(2) 0.30964(18) 0.0214(4) Uani 1.000000 1 . . .
H15 H 0.7581(3) 0.9109(2) 0.38338(18) 0.0257(5) Uiso 1.000000 1 R . .
C2 C 0.9631(3) 0.6597(2) 0.48065(17) 0.0202(4) Uani 1.000000 1 . . .
C1 C 0.7836(3) 0.39648(19) 0.36077(18) 0.0203(4) Uani 1.000000 1 . . .
C8 C 0.1841(3) 0.5294(2) -0.06762(17) 0.0207(4) Uani 1.000000 1 . . .
H8 H 0.1421(3) 0.5814(2) -0.11285(17) 0.0249(5) Uiso 1.000000 1 R . .
C9 C 0.1147(3) 0.3863(2) -0.11540(18) 0.0233(4) Uani 1.000000 1 . . .
H9 H 0.0261(3) 0.3431(2) -0.19343(18) 0.0279(5) Uiso 1.000000 1 R . .
C10 C 0.6460(3) 1.0081(2) 0.27309(18) 0.0250(4) Uani 1.000000 1 . . .
H10 H 0.7201(3) 1.0979(2) 0.32389(18) 0.0300(5) Uiso 1.000000 1 R . .
C11 C 0.3993(3) 0.8536(2) 0.08304(18) 0.0227(4) Uani 1.000000 1 . . .
H11 H 0.3121(3) 0.8408(2) 0.00857(18) 0.0273(5) Uiso 1.000000 1 R . .
C3 C 0.4038(3) 0.5925(2) 0.35414(17) 0.0215(4) Uani 1.000000 1 . . .
C12 C 0.1740(3) 0.3063(2) -0.04992(18) 0.0231(4) Uani 1.000000 1 . . .
H12 H 0.1229(3) 0.2107(2) -0.08381(18) 0.0277(5) Uiso 1.000000 1 R . .
C13 C 0.5136(3) 0.9856(2) 0.16139(19) 0.0258(4) Uani 1.000000 1 . . .
H13 H 0.5016(3) 1.0609(2) 0.13870(19) 0.0309(5) Uiso 1.000000 1 R . .
C14 C 0.3171(3) 0.59336(19) 0.04870(16) 0.0174(4) Uani 1.000000 1 . . .
C16 C 0.7903(4) 0.8779(2) 0.70028(19) 0.0335(5) Uani 1.000000 1 . . .
H16a H 0.6534(4) 0.8326(2) 0.69073(19) 0.0402(6) Uiso 1.000000 1 R . .
H16b H 0.8280(4) 0.8151(2) 0.64667(19) 0.0402(6) Uiso 1.000000 1 R . .


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
Ni1 C2 1.864(2) 2_766 ?
Ni1 C2 1.864(2) . ?
Ni1 C1 1.869(2) 2_766 ?
Ni1 C1 1.869(2) . ?
S1 C4 1.7818(19) . ?
S1 C7 1.7780(18) . ?
S1 C3 1.882(2) . ?
Cl1 C16 1.761(2) . ?
Cl2 C16 1.777(2) . ?
F3 C3 1.308(2) . ?
F2 C3 1.301(2) . ?
F1 C3 1.306(2) . ?
N1 C1 1.154(3) . ?
N2 C2 1.154(3) . ?
C4 C6 1.402(3) . ?
C4 C15 1.386(3) . ?
C5 H5 0.9300 . ?
C5 C7 1.379(3) . ?
C5 C12 1.392(3) . ?
C6 C11 1.388(3) . ?
C6 C14 1.465(3) . ?
C7 C14 1.400(3) . ?
C15 H15 0.9300 . ?
C15 C10 1.391(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(3) . ?
C8 C14 1.388(3) . ?
C9 H9 0.9300 . ?
C9 C12 1.385(3) . ?
C10 H10 0.9300 . ?
C10 C13 1.391(3) . ?
C11 H11 0.9300 . ?
C11 C13 1.386(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?

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
C2 Ni1 C2 180.0 . 2_766 ?
C1 Ni1 C2 91.07(8) . 2_766 ?
C1 Ni1 C2 88.93(8) . . ?
C1 Ni1 C2 88.93(8) 2_766 2_766 ?
C1 Ni1 C2 91.07(8) 2_766 . ?
C1 Ni1 C1 180.0 . 2_766 ?
C7 S1 C4 91.97(9) . . ?
C3 S1 C4 99.76(9) . . ?
C3 S1 C7 98.91(9) . . ?
C6 C4 S1 110.82(14) . . ?
C15 C4 S1 124.51(15) . . ?
C15 C4 C6 124.55(18) . . ?
C7 C5 H5 121.67(11) . . ?
C12 C5 H5 121.67(12) . . ?
C12 C5 C7 116.66(18) . . ?
C11 C6 C4 117.42(17) . . ?
C14 C6 C4 113.12(16) . . ?
C14 C6 C11 129.43(18) . . ?
C5 C7 S1 124.48(15) . . ?
C14 C7 S1 111.15(14) . . ?
C14 C7 C5 124.22(17) . . ?
H15 C15 C4 121.88(11) . . ?
C10 C15 C4 116.23(18) . . ?
C10 C15 H15 121.88(12) . . ?
N2 C2 Ni1 177.41(17) . 2_766 ?
N1 C1 Ni1 178.34(18) . 2_766 ?
C9 C8 H8 120.56(12) . . ?
C14 C8 H8 120.56(11) . . ?
C14 C8 C9 118.89(18) . . ?
H9 C9 C8 119.10(12) . . ?
C12 C9 C8 121.81(18) . . ?
C12 C9 H9 119.10(11) . . ?
H10 C10 C15 119.64(12) . . ?
C13 C10 C15 120.72(19) . . ?
C13 C10 H10 119.64(12) . . ?
H11 C11 C6 120.29(11) . . ?
C13 C11 C6 119.42(18) . . ?
C13 C11 H11 120.29(12) . . ?
F3 C3 S1 111.17(13) . . ?
F2 C3 S1 108.76(13) . . ?
F2 C3 F3 109.42(17) . . ?
F1 C3 S1 108.33(13) . . ?
F1 C3 F3 108.93(17) . . ?
F1 C3 F2 110.22(17) . . ?
C9 C12 C5 120.54(18) . . ?
H12 C12 C5 119.73(12) . . ?
H12 C12 C9 119.73(11) . . ?
C11 C13 C10 121.65(19) . . ?
H13 C13 C10 119.18(12) . . ?
H13 C13 C11 119.18(12) . . ?
C7 C14 C6 112.88(16) . . ?
C8 C14 C6 129.19(18) . . ?
C8 C14 C7 117.87(17) . . ?
Cl2 C16 Cl1 111.64(12) . . ?
H16a C16 Cl1 109.29(8) . . ?
H16a C16 Cl2 109.29(8) . . ?
H16b C16 Cl1 109.29(8) . . ?
H16b C16 Cl2 109.29(8) . . ?
H16b C16 H16a 108.0 . . ?

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
S1 C4 C6 C11 -176.96(13) . . . . ?
S1 C4 C6 C14 1.02(15) . . . . ?
S1 C4 C15 C10 177.09(17) . . . . ?
S1 C7 C5 C12 -175.74(16) . . . . ?
S1 C7 C14 C6 -2.13(15) . . . . ?
S1 C7 C14 C8 175.35(13) . . . . ?
C4 C6 C11 C13 -0.1(2) . . . . ?
C4 C6 C14 C7 0.72(18) . . . . ?
C4 C6 C14 C8 -176.40(16) . . . . ?
C4 C15 C10 C13 -1.2(2) . . . . ?
C5 C7 C14 C6 -177.81(19) . . . . ?
C5 C7 C14 C8 -0.3(2) . . . . ?
C5 C12 C9 C8 -1.3(2) . . . . ?
C6 C11 C13 C10 0.3(2) . . . . ?
C6 C14 C8 C9 177.5(2) . . . . ?
C7 C14 C8 C9 0.5(2) . . . . ?
C15 C10 C13 C11 0.4(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_p-1_full
_database_code_depnum_ccdc_archive 'CCDC 2352919'
loop_
_audit_author_name
_audit_author_address
'Tim-Niclas Streit'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_p-1_full            
;
PROBLEM: Short Inter D...A Contact  S1       ..N3       .       2.83 Ang.
RESPONSE: chalcogen bonding as intended
;
# Added during the CSD deposition process: Friday 03 May 2024 01:50 PM
# end Validation Reply Form

_audit_creation_date             2024-04-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        'TNS ZnCN4'
_chemical_formula_moiety         'C4 N4 Zn, 2(C13 H8 F3 S), C H2 Cl2, H2 O'
_chemical_formula_sum            'C31 H20 Cl2 F6 N4 O S2 Zn'
_chemical_formula_weight         778.90
_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'
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                   9.2339(4)
_cell_length_b                   13.5275(7)
_cell_length_c                   14.9019(8)
_cell_angle_alpha                105.866(2)
_cell_angle_beta                 107.532(2)
_cell_angle_gamma                94.354(2)
_cell_volume                     1681.72(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    105.0
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8611.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_preparation       'Diffusion of DCM'
_exptl_crystal_recrystallization_method 'Diffusion of DCM'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         1.818
_diffrn_ambient_temperature      105.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4575
_reflns_number_total             6162
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.020
_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)+(0.0287P)²+1.1597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Free rotating group:
 O2(H2A,H2B)
1.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
1.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C18(H18), C19(H19), C12(H12), C23(H23), C13(H13), C24(H24),
 C26(H26), C27(H27), C14(H14), C28(H28), C15(H15), C16(H16), C30(H30), C29(H29),
  C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.72623(4) 0.25205(3) 0.79466(3) 0.02076(11) Uani 1 1 d . . . . .
S2 S 0.73365(9) 0.90634(6) 0.52700(6) 0.01798(19) Uani 1 1 d . . . . .
S1 S 0.42604(9) 0.78351(6) 0.90362(6) 0.01929(19) Uani 1 1 d . . . . .
Cl1 Cl 0.09355(13) 0.40011(9) 0.37675(10) 0.0551(3) Uani 1 1 d . . . . .
Cl2 Cl 0.34110(13) 0.57989(9) 0.46100(10) 0.0604(4) Uani 1 1 d . . . . .
F5 F 0.5646(2) 0.79260(16) 0.58682(15) 0.0319(5) Uani 1 1 d . . . . .
F6 F 0.8024(2) 0.82740(16) 0.67616(15) 0.0329(5) Uani 1 1 d . . . . .
F4 F 0.6642(3) 0.94747(16) 0.68844(16) 0.0380(6) Uani 1 1 d . . . . .
F3 F 0.4586(2) 0.66188(17) 0.74096(15) 0.0350(5) Uani 1 1 d . . . . .
F2 F 0.2549(2) 0.72929(17) 0.71222(15) 0.0353(5) Uani 1 1 d . . . . .
F1 F 0.4743(3) 0.82587(18) 0.75538(17) 0.0483(7) Uani 1 1 d . . . . .
O2 O 0.6906(3) 0.70199(19) 0.91371(19) 0.0293(6) Uani 1 1 d G . . . .
H2A H 0.684909 0.634916 0.890222 0.044 Uiso 1 1 d G U . . .
H2B H 0.748657 0.718060 0.975471 0.044 Uiso 1 1 d G U . . .
N1 N 0.6759(3) 0.4860(2) 0.8193(2) 0.0304(7) Uani 1 1 d . . . . .
N4 N 0.6208(3) 0.1285(2) 0.5648(2) 0.0284(7) Uani 1 1 d . . . . .
N2 N 1.0816(3) 0.2495(2) 0.8943(2) 0.0299(7) Uani 1 1 d . . . . .
N3 N 0.5244(4) 0.1444(3) 0.8908(2) 0.0385(9) Uani 1 1 d . . . . .
C8 C 0.1401(4) 0.7940(3) 0.8973(2) 0.0183(7) Uani 1 1 d . . . . .
C20 C 0.9351(4) 0.9565(3) 0.5893(2) 0.0187(7) Uani 1 1 d . . . . .
C9 C 0.1640(4) 0.6901(2) 0.9003(2) 0.0177(7) Uani 1 1 d . . . . .
C10 C 0.3116(4) 0.6704(2) 0.9027(2) 0.0175(7) Uani 1 1 d . . . . .
C2 C 0.9533(4) 0.2487(3) 0.8583(3) 0.0234(8) Uani 1 1 d . . . . .
C11 C 0.0620(4) 0.6103(3) 0.9024(2) 0.0213(8) Uani 1 1 d . . . . .
H11 H -0.039400 0.619929 0.900900 0.026 Uiso 1 1 calc R U . . .
C21 C 1.0238(4) 0.8860(3) 0.5547(2) 0.0201(7) Uani 1 1 d . . . . .
C22 C 0.7719(4) 0.7868(3) 0.4601(2) 0.0197(7) Uani 1 1 d . . . . .
C18 C 0.3626(4) 0.5784(3) 0.9079(2) 0.0215(8) Uani 1 1 d . . . . .
H18 H 0.464395 0.568808 0.910340 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9953(4) 1.0536(3) 0.6583(2) 0.0203(7) Uani 1 1 d . . . . .
H19 H 0.930942 1.099988 0.678960 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1100(4) 0.5167(3) 0.9067(3) 0.0234(8) Uani 1 1 d . . . . .
H12 H 0.040173 0.462174 0.907967 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6595(4) 0.1722(3) 0.6467(3) 0.0219(8) Uani 1 1 d . . . . .
C1 C 0.6942(4) 0.4016(3) 0.8107(3) 0.0236(8) Uani 1 1 d . . . . .
C7 C 0.2717(4) 0.8541(3) 0.8987(2) 0.0198(7) Uani 1 1 d . . . . .
C23 C 1.1831(4) 0.9154(3) 0.5925(2) 0.0241(8) Uani 1 1 d . . . . .
H23 H 1.247151 0.869887 0.570146 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2576(4) 0.5004(3) 0.9093(3) 0.0240(8) Uani 1 1 d . . . . .
H13 H 0.286976 0.435242 0.911990 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6603(4) 0.7044(3) 0.3913(3) 0.0252(8) Uani 1 1 d . . . . .
H24 H 0.553429 0.705356 0.379075 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9304(4) 0.7891(3) 0.4805(2) 0.0214(8) Uani 1 1 d . . . . .
C6 C 0.6887(4) 0.8653(3) 0.6278(3) 0.0228(8) Uani 1 1 d . . . . .
C26 C 1.1554(4) 1.0803(3) 0.6963(3) 0.0221(8) Uani 1 1 d . . . . .
H26 H 1.202365 1.145836 0.745223 0.027 Uiso 1 1 calc R U . . .
C27 C 1.2476(4) 1.0119(3) 0.6632(3) 0.0249(8) Uani 1 1 d . . . . .
H27 H 1.356556 1.031851 0.689637 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5966(4) 0.1830(3) 0.8557(3) 0.0263(8) Uani 1 1 d . . . . .
C14 C 0.0100(4) 0.8406(3) 0.8950(3) 0.0256(8) Uani 1 1 d . . . . .
H14 H -0.081770 0.802909 0.894225 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7133(4) 0.6204(3) 0.3412(3) 0.0319(9) Uani 1 1 d . . . . .
H28 H 0.641287 0.561661 0.293800 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2802(4) 0.9564(3) 0.8992(3) 0.0277(8) Uani 1 1 d . . . . .
H15 H 0.372288 0.995017 0.901481 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1493(4) 1.0003(3) 0.8962(3) 0.0298(9) Uani 1 1 d . . . . .
H16 H 0.150188 1.070447 0.895641 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4008(4) 0.7464(3) 0.7688(3) 0.0261(8) Uani 1 1 d . . . . .
C30 C 0.9799(4) 0.7049(3) 0.4281(3) 0.0286(9) Uani 1 1 d . . . . .
H30 H 1.086646 0.704586 0.439130 0.034 Uiso 1 1 calc R U . . .
C29 C 0.8704(4) 0.6211(3) 0.3594(3) 0.0339(9) Uani 1 1 d . . . . .
H29 H 0.903476 0.562703 0.323892 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0172(4) 0.9431(3) 0.8939(3) 0.0275(8) Uani 1 1 d . . . . .
H17 H -0.071580 0.974901 0.891490 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2736(5) 0.4526(3) 0.3786(3) 0.0423(11) Uani 1 1 d . . . . .
H31A H 0.266119 0.453272 0.311069 0.051 Uiso 1 1 calc R U . . .
H31B H 0.348834 0.407382 0.397963 0.051 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 C2 2.034(4) . ?
Zn1 C4 2.046(4) . ?
Zn1 C1 2.026(4) . ?
Zn1 C3 2.020(4) . ?
S2 C20 1.791(3) . ?
S2 C22 1.776(3) . ?
S2 C6 1.880(3) . ?
S1 C10 1.787(3) . ?
S1 C7 1.770(3) . ?
S1 C5 1.868(4) . ?
Cl1 C31 1.747(4) . ?
Cl2 C31 1.756(4) . ?
F5 C6 1.316(4) . ?
F6 C6 1.308(4) . ?
F4 C6 1.310(4) . ?
F3 C5 1.316(4) . ?
F2 C5 1.320(4) . ?
F1 C5 1.322(4) . ?
O2 H2A 0.8699 . ?
O2 H2B 0.8702 . ?
N1 C1 1.145(4) . ?
N4 C4 1.130(4) . ?
N2 C2 1.141(4) . ?
N3 C3 1.140(4) . ?
C8 C9 1.450(5) . ?
C8 C7 1.402(4) . ?
C8 C14 1.394(5) . ?
C20 C21 1.397(5) . ?
C20 C19 1.378(4) . ?
C9 C10 1.400(4) . ?
C9 C11 1.391(4) . ?
C10 C18 1.377(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C21 C23 1.388(4) . ?
C21 C25 1.465(5) . ?
C22 C24 1.385(5) . ?
C22 C25 1.399(4) . ?
C18 H18 0.9500 . ?
C18 C13 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C26 1.392(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C7 C15 1.377(5) . ?
C23 H23 0.9500 . ?
C23 C27 1.386(5) . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C24 C28 1.389(5) . ?
C25 C30 1.387(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(5) . ?
C27 H27 0.9500 . ?
C14 H14 0.9500 . ?
C14 C17 1.389(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C17 H17 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 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
C2 Zn1 C4 108.81(13) . . ?
C1 Zn1 C2 109.83(13) . . ?
C1 Zn1 C4 108.57(14) . . ?
C3 Zn1 C2 110.51(14) . . ?
C3 Zn1 C4 108.63(13) . . ?
C3 Zn1 C1 110.45(14) . . ?
C20 S2 C6 98.87(15) . . ?
C22 S2 C20 91.82(16) . . ?
C22 S2 C6 99.56(16) . . ?
C10 S1 C5 98.72(15) . . ?
C7 S1 C10 91.84(15) . . ?
C7 S1 C5 96.78(16) . . ?
H2A O2 H2B 104.5 . . ?
C7 C8 C9 112.5(3) . . ?
C14 C8 C9 129.8(3) . . ?
C14 C8 C7 117.7(3) . . ?
C21 C20 S2 110.8(2) . . ?
C19 C20 S2 124.9(3) . . ?
C19 C20 C21 124.3(3) . . ?
C10 C9 C8 113.9(3) . . ?
C11 C9 C8 128.8(3) . . ?
C11 C9 C10 117.3(3) . . ?
C9 C10 S1 110.2(2) . . ?
C18 C10 S1 125.1(3) . . ?
C18 C10 C9 124.6(3) . . ?
N2 C2 Zn1 178.2(3) . . ?
C9 C11 H11 120.4 . . ?
C12 C11 C9 119.3(3) . . ?
C12 C11 H11 120.4 . . ?
C20 C21 C25 113.0(3) . . ?
C23 C21 C20 117.9(3) . . ?
C23 C21 C25 129.1(3) . . ?
C24 C22 S2 124.9(3) . . ?
C24 C22 C25 123.9(3) . . ?
C25 C22 S2 111.0(2) . . ?
C10 C18 H18 121.7 . . ?
C10 C18 C13 116.6(3) . . ?
C13 C18 H18 121.7 . . ?
C20 C19 H19 121.7 . . ?
C20 C19 C26 116.6(3) . . ?
C26 C19 H19 121.7 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.7(3) . . ?
C13 C12 H12 119.2 . . ?
N4 C4 Zn1 179.1(3) . . ?
N1 C1 Zn1 179.8(3) . . ?
C8 C7 S1 111.5(2) . . ?
C15 C7 S1 124.6(3) . . ?
C15 C7 C8 123.9(3) . . ?
C21 C23 H23 120.3 . . ?
C27 C23 C21 119.3(3) . . ?
C27 C23 H23 120.3 . . ?
C18 C13 C12 120.7(3) . . ?
C18 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C22 C24 H24 121.8 . . ?
C22 C24 C28 116.3(3) . . ?
C28 C24 H24 121.8 . . ?
C22 C25 C21 113.2(3) . . ?
C30 C25 C21 128.3(3) . . ?
C30 C25 C22 118.5(3) . . ?
F5 C6 S2 108.3(2) . . ?
F6 C6 S2 111.3(2) . . ?
F6 C6 F5 108.8(3) . . ?
F6 C6 F4 109.9(3) . . ?
F4 C6 S2 107.8(2) . . ?
F4 C6 F5 110.6(3) . . ?
C19 C26 H26 119.7 . . ?
C19 C26 C27 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C23 C27 C26 121.2(3) . . ?
C23 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
N3 C3 Zn1 179.4(3) . . ?
C8 C14 H14 120.7 . . ?
C17 C14 C8 118.7(3) . . ?
C17 C14 H14 120.7 . . ?
C24 C28 H28 119.5 . . ?
C24 C28 C29 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C7 C15 H15 121.4 . . ?
C7 C15 C16 117.2(3) . . ?
C16 C15 H15 121.4 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
F3 C5 S1 111.3(3) . . ?
F3 C5 F2 108.0(3) . . ?
F3 C5 F1 109.9(3) . . ?
F2 C5 S1 112.7(2) . . ?
F2 C5 F1 108.2(3) . . ?
F1 C5 S1 106.7(2) . . ?
C25 C30 H30 120.6 . . ?
C29 C30 C25 118.7(3) . . ?
C29 C30 H30 120.6 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C14 C17 H17 119.0 . . ?
C16 C17 C14 122.1(3) . . ?
C16 C17 H17 119.0 . . ?
Cl1 C31 Cl2 112.4(2) . . ?
Cl1 C31 H31A 109.1 . . ?
Cl1 C31 H31B 109.1 . . ?
Cl2 C31 H31A 109.1 . . ?
Cl2 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?

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
S2 C20 C21 C23 177.1(2) . . . . ?
S2 C20 C21 C25 -2.2(4) . . . . ?
S2 C20 C19 C26 -177.8(2) . . . . ?
S2 C22 C24 C28 175.3(3) . . . . ?
S2 C22 C25 C21 3.0(4) . . . . ?
S2 C22 C25 C30 -174.8(3) . . . . ?
S1 C10 C18 C13 178.0(3) . . . . ?
S1 C7 C15 C16 -179.2(3) . . . . ?
C8 C9 C10 S1 1.1(4) . . . . ?
C8 C9 C10 C18 178.5(3) . . . . ?
C8 C9 C11 C12 -179.0(3) . . . . ?
C8 C7 C15 C16 -1.3(5) . . . . ?
C8 C14 C17 C16 -0.8(5) . . . . ?
C20 S2 C22 C24 -179.3(3) . . . . ?
C20 S2 C22 C25 -3.6(3) . . . . ?
C20 S2 C6 F5 -156.6(2) . . . . ?
C20 S2 C6 F6 -37.0(3) . . . . ?
C20 S2 C6 F4 83.6(3) . . . . ?
C20 C21 C23 C27 0.8(5) . . . . ?
C20 C21 C25 C22 -0.4(4) . . . . ?
C20 C21 C25 C30 177.1(3) . . . . ?
C20 C19 C26 C27 1.4(5) . . . . ?
C9 C8 C7 S1 0.0(4) . . . . ?
C9 C8 C7 C15 -178.1(3) . . . . ?
C9 C8 C14 C17 179.0(3) . . . . ?
C9 C10 C18 C13 1.0(5) . . . . ?
C9 C11 C12 C13 0.2(5) . . . . ?
C10 S1 C7 C8 0.5(3) . . . . ?
C10 S1 C7 C15 178.7(3) . . . . ?
C10 S1 C5 F3 -63.0(3) . . . . ?
C10 S1 C5 F2 58.5(3) . . . . ?
C10 S1 C5 F1 177.1(3) . . . . ?
C10 C9 C11 C12 0.0(5) . . . . ?
C10 C18 C13 C12 -0.8(5) . . . . ?
C11 C9 C10 S1 -178.1(2) . . . . ?
C11 C9 C10 C18 -0.6(5) . . . . ?
C11 C12 C13 C18 0.2(5) . . . . ?
C21 C20 C19 C26 -1.3(5) . . . . ?
C21 C23 C27 C26 -0.6(5) . . . . ?
C21 C25 C30 C29 -178.8(3) . . . . ?
C22 S2 C20 C21 3.3(3) . . . . ?
C22 S2 C20 C19 -179.7(3) . . . . ?
C22 S2 C6 F5 -63.2(3) . . . . ?
C22 S2 C6 F6 56.4(3) . . . . ?
C22 S2 C6 F4 177.0(2) . . . . ?
C22 C24 C28 C29 -0.7(6) . . . . ?
C22 C25 C30 C29 -1.4(5) . . . . ?
C19 C20 C21 C23 0.2(5) . . . . ?
C19 C20 C21 C25 -179.2(3) . . . . ?
C19 C26 C27 C23 -0.5(5) . . . . ?
C7 S1 C10 C9 -0.9(3) . . . . ?
C7 S1 C10 C18 -178.3(3) . . . . ?
C7 S1 C5 F3 -155.9(2) . . . . ?
C7 S1 C5 F2 -34.4(3) . . . . ?
C7 S1 C5 F1 84.2(3) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C11 178.3(3) . . . . ?
C7 C8 C14 C17 0.2(5) . . . . ?
C7 C15 C16 C17 0.7(5) . . . . ?
C23 C21 C25 C22 -179.8(3) . . . . ?
C23 C21 C25 C30 -2.2(6) . . . . ?
C24 C22 C25 C21 178.7(3) . . . . ?
C24 C22 C25 C30 0.9(5) . . . . ?
C24 C28 C29 C30 0.2(6) . . . . ?
C25 C21 C23 C27 -179.9(3) . . . . ?
C25 C22 C24 C28 0.1(5) . . . . ?
C25 C30 C29 C28 0.8(6) . . . . ?
C6 S2 C20 C21 103.3(3) . . . . ?
C6 S2 C20 C19 -79.8(3) . . . . ?
C6 S2 C22 C24 81.4(3) . . . . ?
C6 S2 C22 C25 -102.9(3) . . . . ?
C14 C8 C9 C10 -179.6(3) . . . . ?
C14 C8 C9 C11 -0.6(6) . . . . ?
C14 C8 C7 S1 179.0(2) . . . . ?
C14 C8 C7 C15 0.9(5) . . . . ?
C15 C16 C17 C14 0.3(5) . . . . ?
C5 S1 C10 C9 -98.1(3) . . . . ?
C5 S1 C10 C18 84.5(3) . . . . ?
C5 S1 C7 C8 99.5(3) . . . . ?
C5 S1 C7 C15 -82.3(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_fecn6scf3
_database_code_depnum_ccdc_archive 'CCDC 2352920'
loop_
_audit_author_name
_audit_author_address
'Tim-Niclas Streit'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-08
_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        JL-005c
_chemical_formula_moiety         'C6 Fe N6, 3(C13 H8 F3 S), C H2 Cl2'
_chemical_formula_sum            'C46 H26 Cl2 F9 Fe N6 S3'
_chemical_formula_weight         1056.66
_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'
F F 0.0171 0.0103 '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'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.2010(5)
_cell_length_b                   11.0689(11)
_cell_length_c                   11.4836(12)
_cell_angle_alpha                115.214(2)
_cell_angle_beta                 97.954(2)
_cell_angle_gamma                104.048(2)
_cell_volume                     1093.99(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    105
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.8909.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             533
_exptl_crystal_preparation       'slow diffusion of soltions in DCM'
_exptl_crystal_recrystallization_method 'Crystallisation Details'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29752
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.035
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      105
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                7511
_reflns_number_total             8365
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.469(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8365
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.037
_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)+(0.0307P)²+0.1823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53072
 0.46928
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C33(H33), C12(H12), C15(H15), C28(H28), C46(H46), C22(H22),
 C14(H14), C26(H26), C25(H25), C27(H27), C19(H19), C45(H45), C13(H13), C20(H20),
  C30(H30), C34(H34), C21(H21), C40(H40), C44(H44), C41(H41), C29(H29),
 C43(H43), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.50677(6) 0.74196(6) 0.81301(6) 0.01375(12) Uani 1 1 d . . . . .
S3 S 0.76802(10) 0.13639(10) 0.03238(10) 0.0155(2) Uani 1 1 d . . . . .
S2 S 0.24110(10) 0.34132(10) 0.59692(10) 0.0178(2) Uani 1 1 d . . . . .
S1 S 0.55019(12) 0.67276(11) 0.45655(11) 0.0240(2) Uani 1 1 d . . . . .
Cl1 Cl 0.11761(13) 0.80196(13) 1.04996(12) 0.0369(3) Uani 1 1 d . . . . .
Cl2 Cl -0.04847(14) 0.72559(14) 0.78602(13) 0.0419(3) Uani 1 1 d . . . . .
F8 F 0.8506(3) 0.1562(3) 0.2665(3) 0.0264(6) Uani 1 1 d . . . . .
F7 F 0.9029(3) 0.3590(3) 0.2728(3) 0.0281(6) Uani 1 1 d . . . . .
F9 F 0.6891(3) 0.2464(3) 0.2493(3) 0.0364(7) Uani 1 1 d . . . . .
F5 F 0.1125(3) 0.1041(3) 0.3638(3) 0.0253(6) Uani 1 1 d . . . . .
F6 F 0.1555(3) 0.2993(3) 0.3550(3) 0.0303(7) Uani 1 1 d . . . . .
F4 F 0.3236(3) 0.2193(3) 0.3845(3) 0.0342(7) Uani 1 1 d . . . . .
F2 F 0.4722(3) 0.5080(3) 0.1917(3) 0.0348(7) Uani 1 1 d . . . . .
F3 F 0.3158(3) 0.4790(3) 0.2933(3) 0.0481(8) Uani 1 1 d . . . . .
F1 F 0.4883(4) 0.4003(3) 0.3075(3) 0.0500(8) Uani 1 1 d . . . . .
N2 N 0.4378(4) 1.0068(4) 0.9952(4) 0.0224(9) Uani 1 1 d . . . . .
N3 N 0.2454(4) 0.6387(4) 0.5762(4) 0.0231(9) Uani 1 1 d . . . . .
N4 N 0.6818(4) 0.9380(4) 0.7214(4) 0.0266(9) Uani 1 1 d . . . . .
N1 N 0.7694(4) 0.8541(4) 1.0484(4) 0.0221(9) Uani 1 1 d . . . . .
N5 N 0.3247(4) 0.5339(4) 0.8888(4) 0.0271(9) Uani 1 1 d . . . . .
C24 C 0.0631(5) 0.3043(5) 0.6029(4) 0.0181(9) Uani 1 1 d . . . . .
C5 C 0.3954(5) 0.6173(5) 0.8677(4) 0.0167(9) Uani 1 1 d . . . . .
C1 C 0.6708(4) 0.8067(4) 0.9600(5) 0.0163(9) Uani 1 1 d . . . . .
C16 C 0.6098(4) 0.8306(4) 0.3407(4) 0.0214(9) Uani 1 1 d . . . . .
C42 C 1.0264(5) 0.0926(5) 0.0342(5) 0.0208(10) Uani 1 1 d . . . . .
H42 H 0.994312 0.018176 0.052445 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7295(4) 0.7825(4) 0.3545(4) 0.0217(9) Uani 1 1 d . . . . .
C35 C 0.7507(5) 0.2769(5) 0.0015(5) 0.0199(10) Uani 1 1 d . . . . .
C33 C 0.1318(7) 0.0237(6) 0.6754(5) 0.0428(16) Uani 1 1 d . . . . .
H33 H 0.049504 -0.029820 0.680791 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3854(5) 0.8187(5) 0.3990(4) 0.0272(10) Uani 1 1 d . . . . .
H12 H 0.320211 0.787466 0.438054 0.033 Uiso 1 1 calc R U . . .
C37 C 0.9440(4) 0.1700(5) 0.0205(4) 0.0180(9) Uani 1 1 d . . . . .
C15 C 0.5856(4) 0.9130(5) 0.2820(4) 0.0245(9) Uani 1 1 d . . . . .
H15 H 0.650410 0.944386 0.242775 0.029 Uiso 1 1 calc R U . . .
C32 C 0.1336(6) 0.1350(5) 0.6476(5) 0.0254(11) Uani 1 1 d . . . . .
C28 C -0.1179(5) 0.1471(5) 0.6329(5) 0.0329(13) Uani 1 1 d . . . . .
H28 H -0.151633 0.070569 0.647861 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5589(4) 0.5826(5) 0.6967(5) 0.0185(9) Uani 1 1 d . . . . .
C38 C 0.9848(5) 0.2829(4) -0.0069(4) 0.0208(10) Uani 1 1 d . . . . .
C2 C 0.4591(4) 0.9045(4) 0.9272(4) 0.0164(9) Uani 1 1 d . . . . .
C4 C 0.6175(5) 0.8639(5) 0.7546(4) 0.0176(9) Uani 1 1 d . . . . .
C46 C 0.6319(5) 0.3140(5) -0.0052(5) 0.0267(11) Uani 1 1 d . . . . .
H46 H 0.551308 0.266019 0.007350 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4508(5) 0.5030(5) 0.3002(5) 0.0327(11) Uani 1 1 d . . . . .
C10 C 0.8060(5) 0.2322(5) 0.2183(5) 0.0221(10) Uani 1 1 d . . . . .
N6 N 0.5838(4) 0.4870(4) 0.6234(4) 0.0301(10) Uani 1 1 d . . . . .
C22 C 0.8149(5) 0.6461(5) 0.4504(5) 0.0286(10) Uani 1 1 d . . . . .
H22 H 0.801734 0.593122 0.495276 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2051(5) 0.2326(5) 0.4119(5) 0.0231(10) Uani 1 1 d . . . . .
C14 C 0.4635(5) 0.9479(5) 0.2825(5) 0.0288(10) Uani 1 1 d . . . . .
H14 H 0.447096 1.002931 0.243216 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7148(4) 0.7002(4) 0.4196(4) 0.0237(9) Uani 1 1 d . . . . .
C11 C 0.5058(5) 0.7847(4) 0.3961(4) 0.0226(9) Uani 1 1 d . . . . .
C23 C 0.0212(5) 0.1901(5) 0.6278(5) 0.0249(11) Uani 1 1 d . . . . .
C26 C -0.1587(5) 0.3338(6) 0.5936(5) 0.0333(13) Uani 1 1 d . . . . .
H26 H -0.219686 0.381196 0.583778 0.040 Uiso 1 1 calc R U . . .
C25 C -0.0219(5) 0.3792(5) 0.5863(5) 0.0234(10) Uani 1 1 d . . . . .
H25 H 0.010614 0.455801 0.571036 0.028 Uiso 1 1 calc R U . . .
C27 C -0.2045(5) 0.2204(6) 0.6152(5) 0.0401(15) Uani 1 1 d . . . . .
H27 H -0.297001 0.191451 0.618023 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8500(4) 0.8068(5) 0.3131(5) 0.0268(10) Uani 1 1 d . . . . .
H19 H 0.862360 0.858520 0.267035 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2607(6) 0.2092(5) 0.6390(5) 0.0239(11) Uani 1 1 d . . . . .
C45 C 0.6373(6) 0.4263(6) -0.0317(5) 0.0350(13) Uani 1 1 d . . . . .
H45 H 0.559170 0.455049 -0.036419 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3659(5) 0.9023(5) 0.3405(5) 0.0291(10) Uani 1 1 d . . . . .
H13 H 0.285721 0.928158 0.340351 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8743(5) 0.3437(5) -0.0178(5) 0.0225(10) Uani 1 1 d . . . . .
C20 C 0.9526(5) 0.7521(5) 0.3421(5) 0.0315(11) Uani 1 1 d . . . . .
H20 H 1.033653 0.768060 0.314540 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3861(6) 0.1840(6) 0.6613(5) 0.0364(14) Uani 1 1 d . . . . .
H30 H 0.469296 0.237901 0.657494 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3415(5) 0.6788(4) 0.6646(4) 0.0163(9) Uani 1 1 d . . . . .
C34 C 0.2547(9) -0.0052(6) 0.6946(5) 0.053(2) Uani 1 1 d . . . . .
H34 H 0.253320 -0.080502 0.711507 0.064 Uiso 1 1 calc R U . . .
C21 C 0.9370(5) 0.6750(5) 0.4107(5) 0.0326(11) Uani 1 1 d . . . . .
H21 H 1.008342 0.642180 0.430392 0.039 Uiso 1 1 calc R U . . .
C40 C 1.2035(5) 0.2431(5) -0.0099(5) 0.0299(12) Uani 1 1 d . . . . .
H40 H 1.293092 0.267215 -0.020934 0.036 Uiso 1 1 calc R U . . .
C44 C 0.7583(6) 0.4960(5) -0.0510(5) 0.0363(13) Uani 1 1 d . . . . .
H44 H 0.760378 0.570979 -0.068609 0.044 Uiso 1 1 calc R U . . .
C41 C 1.1605(5) 0.1321(5) 0.0191(5) 0.0292(12) Uani 1 1 d . . . . .
H41 H 1.221444 0.084510 0.028322 0.035 Uiso 1 1 calc R U . . .
C47 C 0.1115(5) 0.7415(5) 0.8793(5) 0.0319(11) Uani 1 1 d . . . . .
H47A H 0.187650 0.807394 0.871709 0.038 Uiso 1 1 calc R U . . .
H47B H 0.124898 0.650042 0.842828 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3795(8) 0.0731(7) 0.6897(5) 0.0515(19) Uani 1 1 d . . . . .
H29 H 0.460380 0.051362 0.705732 0.062 Uiso 1 1 calc R U . . .
C43 C 0.8768(6) 0.4550(5) -0.0444(5) 0.0325(12) Uani 1 1 d . . . . .
H43 H 0.957270 0.502208 -0.057772 0.039 Uiso 1 1 calc R U . . .
C39 C 1.1180(5) 0.3187(5) -0.0230(5) 0.0280(11) Uani 1 1 d . . . . .
H39 H 1.149555 0.392436 -0.042302 0.034 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 C5 1.940(4) . ?
Fe1 C1 1.941(5) . ?
Fe1 C6 1.955(4) . ?
Fe1 C2 1.946(4) . ?
Fe1 C4 1.946(5) . ?
Fe1 C3 1.962(5) . ?
S3 C35 1.778(5) . ?
S3 C37 1.780(4) . ?
S3 C10 1.865(5) . ?
S2 C24 1.780(4) . ?
S2 C9 1.867(5) . ?
S2 C31 1.769(5) . ?
S1 C8 1.865(5) . ?
S1 C17 1.776(4) . ?
S1 C11 1.773(4) . ?
Cl1 C47 1.767(5) . ?
Cl2 C47 1.748(5) . ?
F8 C10 1.317(5) . ?
F7 C10 1.321(5) . ?
F9 C10 1.316(5) . ?
F5 C9 1.325(5) . ?
F6 C9 1.315(5) . ?
F4 C9 1.317(5) . ?
F2 C8 1.316(5) . ?
F3 C8 1.322(6) . ?
F1 C8 1.315(6) . ?
N2 C2 1.162(5) . ?
N3 C3 1.149(5) . ?
N4 C4 1.149(6) . ?
N1 C1 1.151(5) . ?
N5 C5 1.160(6) . ?
C24 C23 1.393(6) . ?
C24 C25 1.384(6) . ?
C16 C18 1.461(6) . ?
C16 C15 1.391(6) . ?
C16 C11 1.409(6) . ?
C42 H42 0.9300 . ?
C42 C37 1.376(6) . ?
C42 C41 1.390(7) . ?
C18 C17 1.398(6) . ?
C18 C19 1.385(6) . ?
C35 C46 1.373(6) . ?
C35 C36 1.396(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.394(7) . ?
C33 C34 1.379(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(6) . ?
C12 C13 1.389(6) . ?
C37 C38 1.397(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(6) . ?
C32 C23 1.458(7) . ?
C32 C31 1.398(7) . ?
C28 H28 0.9300 . ?
C28 C23 1.401(7) . ?
C28 C27 1.385(8) . ?
C6 N6 1.150(6) . ?
C38 C36 1.463(6) . ?
C38 C39 1.382(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.391(7) . ?
C22 H22 0.9300 . ?
C22 C17 1.380(6) . ?
C22 C21 1.397(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.384(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(7) . ?
C26 C27 1.366(8) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.399(6) . ?
C31 C30 1.387(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.389(8) . ?
C13 H13 0.9300 . ?
C36 C43 1.386(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(8) . ?
C34 H34 0.9300 . ?
C34 C29 1.379(10) . ?
C21 H21 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.393(7) . ?
C40 C39 1.381(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.394(7) . ?
C41 H41 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C29 H29 0.9300 . ?
C43 H43 0.9300 . ?
C39 H39 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Fe1 C1 92.31(18) . . ?
C5 Fe1 C6 88.29(18) . . ?
C5 Fe1 C2 93.55(18) . . ?
C5 Fe1 C4 178.9(2) . . ?
C5 Fe1 C3 88.25(18) . . ?
C1 Fe1 C6 92.18(18) . . ?
C1 Fe1 C2 87.59(17) . . ?
C1 Fe1 C4 88.40(18) . . ?
C1 Fe1 C3 179.3(2) . . ?
C6 Fe1 C3 88.24(18) . . ?
C2 Fe1 C6 178.2(2) . . ?
C2 Fe1 C4 87.36(18) . . ?
C2 Fe1 C3 91.98(18) . . ?
C4 Fe1 C6 90.80(19) . . ?
C4 Fe1 C3 91.06(18) . . ?
C35 S3 C37 92.2(2) . . ?
C35 S3 C10 98.0(2) . . ?
C37 S3 C10 98.6(2) . . ?
C24 S2 C9 97.2(2) . . ?
C31 S2 C24 92.0(2) . . ?
C31 S2 C9 97.0(2) . . ?
C17 S1 C8 97.3(2) . . ?
C11 S1 C8 95.9(2) . . ?
C11 S1 C17 92.0(2) . . ?
C23 C24 S2 110.7(3) . . ?
C25 C24 S2 124.7(4) . . ?
C25 C24 C23 124.6(4) . . ?
N5 C5 Fe1 174.1(4) . . ?
N1 C1 Fe1 175.4(4) . . ?
C15 C16 C18 129.4(4) . . ?
C15 C16 C11 117.2(4) . . ?
C11 C16 C18 113.4(4) . . ?
C37 C42 H42 122.0 . . ?
C37 C42 C41 116.1(5) . . ?
C41 C42 H42 122.0 . . ?
C17 C18 C16 112.4(4) . . ?
C19 C18 C16 129.5(4) . . ?
C19 C18 C17 118.1(4) . . ?
C46 C35 S3 125.2(4) . . ?
C46 C35 C36 124.2(4) . . ?
C36 C35 S3 110.7(3) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C34 C33 C32 118.6(6) . . ?
C11 C12 H12 121.8 . . ?
C11 C12 C13 116.3(4) . . ?
C13 C12 H12 121.8 . . ?
C42 C37 S3 124.0(4) . . ?
C42 C37 C38 125.3(4) . . ?
C38 C37 S3 110.7(3) . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.3(4) . . ?
C14 C15 H15 120.3 . . ?
C33 C32 C23 129.6(5) . . ?
C33 C32 C31 117.4(5) . . ?
C31 C32 C23 113.0(4) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C23 118.9(5) . . ?
N6 C6 Fe1 176.7(4) . . ?
C37 C38 C36 113.1(4) . . ?
C39 C38 C37 117.4(4) . . ?
C39 C38 C36 129.5(4) . . ?
N2 C2 Fe1 175.9(4) . . ?
N4 C4 Fe1 178.6(4) . . ?
C35 C46 H46 121.4 . . ?
C35 C46 C45 117.1(5) . . ?
C45 C46 H46 121.4 . . ?
F2 C8 S1 112.8(3) . . ?
F2 C8 F3 108.8(4) . . ?
F3 C8 S1 107.1(3) . . ?
F1 C8 S1 108.9(4) . . ?
F1 C8 F2 109.2(4) . . ?
F1 C8 F3 110.0(4) . . ?
F8 C10 S3 108.5(3) . . ?
F8 C10 F7 108.8(4) . . ?
F7 C10 S3 112.3(3) . . ?
F9 C10 S3 108.7(3) . . ?
F9 C10 F8 109.5(4) . . ?
F9 C10 F7 109.1(4) . . ?
C17 C22 H22 121.8 . . ?
C17 C22 C21 116.5(4) . . ?
C21 C22 H22 121.8 . . ?
F5 C9 S2 112.6(3) . . ?
F6 C9 S2 107.9(3) . . ?
F6 C9 F5 108.8(4) . . ?
F6 C9 F4 110.4(4) . . ?
F4 C9 S2 108.6(3) . . ?
F4 C9 F5 108.3(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C18 C17 S1 111.4(3) . . ?
C22 C17 S1 124.1(3) . . ?
C22 C17 C18 124.4(4) . . ?
C16 C11 S1 110.5(3) . . ?
C12 C11 S1 124.8(3) . . ?
C12 C11 C16 124.7(4) . . ?
C24 C23 C32 113.2(4) . . ?
C24 C23 C28 117.1(5) . . ?
C28 C23 C32 129.7(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.8(5) . . ?
C24 C25 C26 116.3(5) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C28 C27 H27 118.9 . . ?
C26 C27 C28 122.3(5) . . ?
C26 C27 H27 118.9 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(4) . . ?
C20 C19 H19 120.7 . . ?
C32 C31 S2 111.0(4) . . ?
C30 C31 S2 124.3(4) . . ?
C30 C31 C32 124.8(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C35 C36 C38 113.3(4) . . ?
C43 C36 C35 117.6(5) . . ?
C43 C36 C38 129.1(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(4) . . ?
C21 C20 H20 119.0 . . ?
C31 C30 H30 122.2 . . ?
C29 C30 C31 115.7(6) . . ?
C29 C30 H30 122.2 . . ?
N3 C3 Fe1 178.3(4) . . ?
C33 C34 H34 118.7 . . ?
C33 C34 C29 122.5(5) . . ?
C29 C34 H34 118.7 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.4(5) . . ?
C45 C44 H44 119.6 . . ?
C45 C44 C43 120.8(5) . . ?
C43 C44 H44 119.6 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
Cl1 C47 H47A 109.3 . . ?
Cl1 C47 H47B 109.3 . . ?
Cl2 C47 Cl1 111.8(2) . . ?
Cl2 C47 H47A 109.3 . . ?
Cl2 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C30 C29 H29 119.5 . . ?
C34 C29 C30 120.9(6) . . ?
C34 C29 H29 119.5 . . ?
C36 C43 C44 119.7(5) . . ?
C36 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(5) . . ?
C40 C39 H39 120.6 . . ?

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
S3 C35 C46 C45 -179.4(4) . . . . ?
S3 C35 C36 C38 -0.4(5) . . . . ?
S3 C35 C36 C43 179.4(4) . . . . ?
S3 C37 C38 C36 0.3(5) . . . . ?
S3 C37 C38 C39 -178.1(3) . . . . ?
S2 C24 C23 C32 2.3(5) . . . . ?
S2 C24 C23 C28 -178.9(4) . . . . ?
S2 C24 C25 C26 179.7(3) . . . . ?
S2 C31 C30 C29 -178.3(4) . . . . ?
C24 S2 C9 F5 -47.1(4) . . . . ?
C24 S2 C9 F6 73.1(3) . . . . ?
C24 S2 C9 F4 -167.1(3) . . . . ?
C24 S2 C31 C32 3.9(4) . . . . ?
C24 S2 C31 C30 -175.6(5) . . . . ?
C16 C18 C17 S1 3.2(4) . . . . ?
C16 C18 C17 C22 -177.3(4) . . . . ?
C16 C18 C19 C20 178.0(4) . . . . ?
C16 C15 C14 C13 0.1(7) . . . . ?
C42 C37 C38 C36 179.1(4) . . . . ?
C42 C37 C38 C39 0.8(7) . . . . ?
C18 C16 C15 C14 -178.9(4) . . . . ?
C18 C16 C11 S1 -3.5(5) . . . . ?
C18 C16 C11 C12 178.2(4) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C35 S3 C37 C42 -179.3(4) . . . . ?
C35 S3 C37 C38 -0.5(4) . . . . ?
C35 S3 C10 F8 -167.6(3) . . . . ?
C35 S3 C10 F7 -47.4(4) . . . . ?
C35 S3 C10 F9 73.4(3) . . . . ?
C35 C46 C45 C44 0.4(7) . . . . ?
C35 C36 C43 C44 0.0(7) . . . . ?
C33 C32 C23 C24 179.4(5) . . . . ?
C33 C32 C23 C28 0.8(9) . . . . ?
C33 C32 C31 S2 177.7(4) . . . . ?
C33 C32 C31 C30 -2.7(8) . . . . ?
C33 C34 C29 C30 -1.7(9) . . . . ?
C37 S3 C35 C46 179.4(4) . . . . ?
C37 S3 C35 C36 0.5(4) . . . . ?
C37 S3 C10 F8 -74.2(3) . . . . ?
C37 S3 C10 F7 46.1(4) . . . . ?
C37 S3 C10 F9 166.9(3) . . . . ?
C37 C42 C41 C40 -0.8(7) . . . . ?
C37 C38 C36 C35 0.1(6) . . . . ?
C37 C38 C36 C43 -179.7(5) . . . . ?
C37 C38 C39 C40 -0.7(7) . . . . ?
C15 C16 C18 C17 -179.7(4) . . . . ?
C15 C16 C18 C19 0.3(8) . . . . ?
C15 C16 C11 S1 176.4(3) . . . . ?
C15 C16 C11 C12 -1.8(7) . . . . ?
C15 C14 C13 C12 -0.7(7) . . . . ?
C32 C33 C34 C29 1.2(8) . . . . ?
C32 C31 C30 C29 2.2(8) . . . . ?
C38 C36 C43 C44 179.7(5) . . . . ?
C46 C35 C36 C38 -179.3(4) . . . . ?
C46 C35 C36 C43 0.5(7) . . . . ?
C46 C45 C44 C43 0.0(8) . . . . ?
C8 S1 C17 C18 91.8(3) . . . . ?
C8 S1 C17 C22 -87.7(4) . . . . ?
C8 S1 C11 C16 -93.0(3) . . . . ?
C8 S1 C11 C12 85.2(4) . . . . ?
C10 S3 C35 C46 -81.6(4) . . . . ?
C10 S3 C35 C36 99.5(4) . . . . ?
C10 S3 C37 C42 82.3(4) . . . . ?
C10 S3 C37 C38 -98.9(3) . . . . ?
C9 S2 C24 C23 93.8(4) . . . . ?
C9 S2 C24 C25 -86.7(4) . . . . ?
C9 S2 C31 C32 -93.6(4) . . . . ?
C9 S2 C31 C30 86.9(5) . . . . ?
C17 S1 C8 F2 -46.8(4) . . . . ?
C17 S1 C8 F3 -166.4(3) . . . . ?
C17 S1 C8 F1 74.6(3) . . . . ?
C17 S1 C11 C16 4.5(3) . . . . ?
C17 S1 C11 C12 -177.3(4) . . . . ?
C17 C18 C19 C20 -2.0(6) . . . . ?
C17 C22 C21 C20 -1.0(7) . . . . ?
C11 S1 C8 F2 46.0(4) . . . . ?
C11 S1 C8 F3 -73.6(3) . . . . ?
C11 S1 C8 F1 167.5(3) . . . . ?
C11 S1 C17 C18 -4.4(3) . . . . ?
C11 S1 C17 C22 176.0(4) . . . . ?
C11 C16 C18 C17 0.3(5) . . . . ?
C11 C16 C18 C19 -179.8(4) . . . . ?
C11 C16 C15 C14 1.1(6) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C23 C24 C25 C26 -0.9(7) . . . . ?
C23 C32 C31 S2 -3.3(5) . . . . ?
C23 C32 C31 C30 176.2(5) . . . . ?
C23 C28 C27 C26 -0.4(8) . . . . ?
C25 C24 C23 C32 -177.2(4) . . . . ?
C25 C24 C23 C28 1.6(7) . . . . ?
C25 C26 C27 C28 1.1(8) . . . . ?
C27 C28 C23 C24 -0.9(7) . . . . ?
C27 C28 C23 C32 177.6(5) . . . . ?
C27 C26 C25 C24 -0.5(7) . . . . ?
C19 C18 C17 S1 -176.8(3) . . . . ?
C19 C18 C17 C22 2.8(6) . . . . ?
C19 C20 C21 C22 1.7(7) . . . . ?
C31 S2 C24 C23 -3.6(4) . . . . ?
C31 S2 C24 C25 175.9(4) . . . . ?
C31 S2 C9 F5 45.8(4) . . . . ?
C31 S2 C9 F6 166.0(3) . . . . ?
C31 S2 C9 F4 -74.2(4) . . . . ?
C31 C32 C23 C24 0.7(6) . . . . ?
C31 C32 C23 C28 -178.0(5) . . . . ?
C31 C30 C29 C34 0.1(8) . . . . ?
C45 C44 C43 C36 -0.2(8) . . . . ?
C13 C12 C11 S1 -176.8(3) . . . . ?
C13 C12 C11 C16 1.2(7) . . . . ?
C36 C35 C46 C45 -0.7(7) . . . . ?
C36 C38 C39 C40 -178.8(4) . . . . ?
C34 C33 C32 C23 -177.7(5) . . . . ?
C34 C33 C32 C31 1.0(7) . . . . ?
C21 C22 C17 S1 178.3(3) . . . . ?
C21 C22 C17 C18 -1.2(7) . . . . ?
C41 C42 C37 S3 178.7(3) . . . . ?
C41 C42 C37 C38 0.0(7) . . . . ?
C41 C40 C39 C38 -0.1(7) . . . . ?
C39 C38 C36 C35 178.2(5) . . . . ?
C39 C38 C36 C43 -1.6(8) . . . . ?
C39 C40 C41 C42 0.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53072
2 0.46928

####################################################################### 
# 
# 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_wcn8umef2
_database_code_depnum_ccdc_archive 'CCDC 2352921'
loop_
_audit_author_name
_audit_author_address
'Tim-Niclas Streit'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2024-05-03 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-08
_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         'C8 N8 W, 3(C13 H8 F3 S)'
_chemical_formula_sum            'C47 H24 F9 N8 S3 W'
_chemical_formula_weight         1151.77
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   38.630(5)
_cell_length_b                   14.822(2)
_cell_length_c                   18.028(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.077(4)
_cell_angle_gamma                90
_cell_volume                     10130(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    105.00
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.7406
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1024 before and 0.0860 after correction.
The Ratio of minimum to maximum transmission is 0.8670.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4520
_exptl_crystal_preparation       'Diffusion in DCM'
_exptl_crystal_recrystallization_method 'Diffusion in DCM'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            166640
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         2.149
_diffrn_ambient_temperature      105.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7554
_reflns_number_total             9273
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.040
_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)+(0.0269P)²+26.5954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0652
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C38(H38), C28(H28), C31(H31), C34(H34), C29(H29),
 C39(H39), C41(H41), C47(H47), C40(H40), C15(H15), C32(H32), C33(H33), C44(H44),
  C46(H46), C13(H13), C14(H14), C22(H22), C19(H19), C12(H12), C45(H45),
 C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
W1 W 0.36103(2) 0.08454(2) 0.27218(2) 0.01615(5) Uani 1 1 d . . . . .
S2 S 0.30564(2) 0.70248(6) 0.57262(5) 0.01888(18) Uani 1 1 d . . . . .
S3 S 0.46141(2) 0.09467(6) 0.91091(5) 0.02088(18) Uani 1 1 d . . . . .
S1 S 0.35327(2) 0.24452(6) 0.56466(5) 0.0247(2) Uani 1 1 d . . . . .
F4 F 0.33045(6) 0.53760(15) 0.56463(12) 0.0392(6) Uani 1 1 d . . . . .
F8 F 0.42743(6) 0.23344(16) 0.84363(14) 0.0450(6) Uani 1 1 d . . . . .
F5 F 0.32910(7) 0.58226(17) 0.67595(13) 0.0505(7) Uani 1 1 d . . . . .
F7 F 0.48332(6) 0.25000(15) 0.86270(14) 0.0408(6) Uani 1 1 d . . . . .
F9 F 0.45815(8) 0.16074(17) 0.77588(13) 0.0527(7) Uani 1 1 d . . . . .
F2 F 0.37755(7) 0.28067(17) 0.70815(13) 0.0481(7) Uani 1 1 d . . . . .
F6 F 0.36835(6) 0.63296(18) 0.61788(17) 0.0579(8) Uani 1 1 d . . . . .
F3 F 0.36736(9) 0.39796(17) 0.64151(16) 0.0696(10) Uani 1 1 d . . . . .
N3 N 0.38159(8) -0.0880(2) 0.38940(17) 0.0249(7) Uani 1 1 d . . . . .
N7 N 0.28278(8) -0.0155(2) 0.23584(16) 0.0248(7) Uani 1 1 d . . . . .
N8 N 0.44656(8) 0.0466(2) 0.28773(17) 0.0234(7) Uani 1 1 d . . . . .
F1 F 0.41161(7) 0.3163(2) 0.63311(17) 0.0749(10) Uani 1 1 d . . . . .
N4 N 0.33795(8) 0.1318(2) 0.43534(17) 0.0238(7) Uani 1 1 d . . . . .
C6 C 0.36487(9) 0.1353(2) 0.1616(2) 0.0228(8) Uani 1 1 d . . . . .
C3 C 0.37378(9) -0.0296(2) 0.3487(2) 0.0205(8) Uani 1 1 d . . . . .
N5 N 0.30033(8) 0.2452(2) 0.23005(16) 0.0246(7) Uani 1 1 d . . . . .
C8 C 0.41740(9) 0.0607(2) 0.28185(19) 0.0200(8) Uani 1 1 d . . . . .
C4 C 0.34631(9) 0.1164(2) 0.3790(2) 0.0191(7) Uani 1 1 d . . . . .
C25 C 0.26476(9) 0.6428(2) 0.55462(19) 0.0189(7) Uani 1 1 d . . . . .
N6 N 0.36590(8) 0.1645(2) 0.10313(17) 0.0298(7) Uani 1 1 d . . . . .
C5 C 0.32146(9) 0.1908(2) 0.24565(19) 0.0201(7) Uani 1 1 d . . . . .
C24 C 0.24522(9) 0.6208(2) 0.6085(2) 0.0216(7) Uani 1 1 d . . . . .
H24 H 0.253058 0.635130 0.660351 0.026 Uiso 1 1 calc R U . . .
C37 C 0.50788(8) 0.0776(2) 0.92367(19) 0.0198(7) Uani 1 1 d . . . . .
C7 C 0.30946(9) 0.0191(2) 0.24984(19) 0.0210(8) Uani 1 1 d . . . . .
C27 C 0.22213(9) 0.5810(2) 0.4533(2) 0.0220(7) Uani 1 1 d . . . . .
H27 H 0.214020 0.568135 0.401271 0.026 Uiso 1 1 calc R U . . .
C38 C 0.52443(9) 0.0294(2) 0.8749(2) 0.0246(8) Uani 1 1 d . . . . .
H38 H 0.511595 0.002470 0.830189 0.030 Uiso 1 1 calc R U . . .
C28 C 0.20181(9) 0.5574(2) 0.5068(2) 0.0238(8) Uani 1 1 d . . . . .
H28 H 0.179779 0.528145 0.490734 0.029 Uiso 1 1 calc R U . . .
N1 N 0.36700(9) -0.0924(2) 0.1634(2) 0.0367(8) Uani 1 1 d . . . . .
C35 C 0.30938(9) 0.6969(2) 0.47567(19) 0.0196(7) Uani 1 1 d . . . . .
C36 C 0.46597(9) 0.1560(2) 0.9973(2) 0.0224(8) Uani 1 1 d . . . . .
N2 N 0.40548(8) 0.2745(2) 0.3165(2) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.38946(9) 0.2098(3) 0.3021(2) 0.0232(8) Uani 1 1 d . . . . .
C31 C 0.27868(9) 0.6459(2) 0.35559(19) 0.0210(8) Uani 1 1 d . . . . .
H31 H 0.259014 0.618187 0.324073 0.025 Uiso 1 1 calc R U . . .
C34 C 0.33666(10) 0.7330(2) 0.4461(2) 0.0260(8) Uani 1 1 d . . . . .
H34 H 0.355786 0.763747 0.476811 0.031 Uiso 1 1 calc R U . . .
C29 C 0.21329(9) 0.5762(2) 0.5829(2) 0.0244(8) Uani 1 1 d . . . . .
H29 H 0.199219 0.558400 0.618161 0.029 Uiso 1 1 calc R U . . .
C1 C 0.36502(9) -0.0310(3) 0.2012(2) 0.0242(8) Uani 1 1 d . . . . .
C39 C 0.56103(9) 0.0226(3) 0.8950(2) 0.0261(8) Uani 1 1 d . . . . .
H39 H 0.573640 -0.009355 0.863069 0.031 Uiso 1 1 calc R U . . .
C30 C 0.28000(9) 0.6537(2) 0.43233(19) 0.0191(7) Uani 1 1 d . . . . .
C26 C 0.25445(8) 0.6235(2) 0.47774(19) 0.0175(7) Uani 1 1 d . . . . .
C41 C 0.56181(9) 0.1092(2) 1.0089(2) 0.0246(8) Uani 1 1 d . . . . .
H41 H 0.574645 0.135200 1.054064 0.030 Uiso 1 1 calc R U . . .
C47 C 0.43806(9) 0.1872(3) 1.0279(2) 0.0289(9) Uani 1 1 d . . . . .
H47 H 0.414276 0.179749 1.002676 0.035 Uiso 1 1 calc R U . . .
C42 C 0.52543(9) 0.1185(2) 0.99059(19) 0.0211(8) Uani 1 1 d . . . . .
C40 C 0.57939(10) 0.0618(3) 0.9610(2) 0.0278(9) Uani 1 1 d . . . . .
H40 H 0.604327 0.056004 0.973455 0.033 Uiso 1 1 calc R U . . .
C16 C 0.31069(9) 0.2578(2) 0.5877(2) 0.0249(8) Uani 1 1 d . . . . .
C43 C 0.50126(9) 0.1630(2) 1.0324(2) 0.0225(8) Uani 1 1 d . . . . .
C15 C 0.29807(10) 0.2095(3) 0.6425(2) 0.0292(9) Uani 1 1 d . . . . .
H15 H 0.311627 0.163090 0.670561 0.035 Uiso 1 1 calc R U . . .
C32 C 0.30645(9) 0.6790(2) 0.3252(2) 0.0243(8) Uani 1 1 d . . . . .
H32 H 0.305965 0.671714 0.272623 0.029 Uiso 1 1 calc R U . . .
C11 C 0.45722(10) 0.1923(3) 0.8428(2) 0.0294(9) Uani 1 1 d . . . . .
C33 C 0.33466(10) 0.7221(3) 0.3688(2) 0.0280(9) Uani 1 1 d . . . . .
H33 H 0.353072 0.744715 0.345884 0.034 Uiso 1 1 calc R U . . .
C10 C 0.33561(10) 0.6067(3) 0.6106(2) 0.0288(9) Uani 1 1 d . . . . .
C44 C 0.50912(10) 0.2061(3) 1.1021(2) 0.0292(9) Uani 1 1 d . . . . .
H44 H 0.532888 0.212362 1.127763 0.035 Uiso 1 1 calc R U . . .
C46 C 0.44666(10) 0.2301(3) 1.0974(2) 0.0362(10) Uani 1 1 d . . . . .
H46 H 0.428433 0.253124 1.120693 0.043 Uiso 1 1 calc R U . . .
C23 C 0.34408(11) 0.3279(3) 0.4923(2) 0.0301(9) Uani 1 1 d . . . . .
C13 C 0.24565(11) 0.3003(3) 0.6133(2) 0.0393(11) Uani 1 1 d . . . . .
H13 H 0.223263 0.316323 0.623703 0.047 Uiso 1 1 calc R U . . .
C14 C 0.26474(10) 0.2319(3) 0.6546(2) 0.0362(10) Uani 1 1 d . . . . .
H14 H 0.254959 0.200071 0.691440 0.043 Uiso 1 1 calc R U . . .
C18 C 0.30965(11) 0.3607(3) 0.4860(2) 0.0303(9) Uani 1 1 d . . . . .
C9 C 0.37893(11) 0.3157(3) 0.6421(2) 0.0341(9) Uani 1 1 d . . . . .
C17 C 0.29139(11) 0.3244(3) 0.5428(2) 0.0311(9) Uani 1 1 d . . . . .
C22 C 0.36575(12) 0.3484(3) 0.4433(2) 0.0370(10) Uani 1 1 d . . . . .
H22 H 0.389030 0.324937 0.449874 0.044 Uiso 1 1 calc R U . . .
C19 C 0.29686(13) 0.4172(3) 0.4248(2) 0.0401(11) Uani 1 1 d . . . . .
H19 H 0.273555 0.440530 0.417916 0.048 Uiso 1 1 calc R U . . .
C12 C 0.25836(11) 0.3458(3) 0.5573(2) 0.0383(10) Uani 1 1 d . . . . .
H12 H 0.244564 0.391540 0.528793 0.046 Uiso 1 1 calc R U . . .
C45 C 0.48176(10) 0.2397(3) 1.1334(2) 0.0369(10) Uani 1 1 d . . . . .
H45 H 0.487028 0.270084 1.180638 0.044 Uiso 1 1 calc R U . . .
C20 C 0.31838(15) 0.4388(3) 0.3746(3) 0.0494(13) Uani 1 1 d . . . . .
H20 H 0.309689 0.477608 0.333294 0.059 Uiso 1 1 calc R U . . .
C21 C 0.35214(14) 0.4055(3) 0.3830(2) 0.0460(12) Uani 1 1 d . . . . .
H21 H 0.366352 0.421378 0.347497 0.055 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
W1 C6 2.162(4) . ?
W1 C3 2.178(4) . ?
W1 C8 2.180(3) . ?
W1 C4 2.162(4) . ?
W1 C5 2.183(4) . ?
W1 C7 2.183(4) . ?
W1 C2 2.172(4) . ?
W1 C1 2.161(4) . ?
S2 C25 1.784(3) . ?
S2 C35 1.783(3) . ?
S2 C10 1.876(4) . ?
S3 C37 1.783(3) . ?
S3 C36 1.782(4) . ?
S3 C11 1.884(4) . ?
S1 C16 1.783(4) . ?
S1 C23 1.782(4) . ?
S1 C9 1.875(4) . ?
F4 C10 1.308(4) . ?
F8 C11 1.305(4) . ?
F5 C10 1.303(4) . ?
F7 C11 1.318(4) . ?
F9 C11 1.301(5) . ?
F2 C9 1.309(5) . ?
F6 C10 1.306(4) . ?
F3 C9 1.298(5) . ?
N3 C3 1.138(4) . ?
N7 C7 1.135(4) . ?
N8 C8 1.131(4) . ?
F1 C9 1.303(5) . ?
N4 C4 1.147(4) . ?
C6 N6 1.147(4) . ?
N5 C5 1.144(4) . ?
C25 C24 1.379(5) . ?
C25 C26 1.396(5) . ?
C24 H24 0.9500 . ?
C24 C29 1.397(5) . ?
C37 C38 1.381(5) . ?
C37 C42 1.403(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(5) . ?
C27 C26 1.392(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(5) . ?
N1 C1 1.148(5) . ?
C35 C34 1.378(5) . ?
C35 C30 1.402(5) . ?
C36 C47 1.382(5) . ?
C36 C43 1.392(5) . ?
N2 C2 1.144(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.379(5) . ?
C31 C32 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.390(5) . ?
C29 H29 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.388(5) . ?
C30 C26 1.468(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(5) . ?
C41 C40 1.388(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.387(5) . ?
C42 C43 1.465(5) . ?
C40 H40 0.9500 . ?
C16 C15 1.382(5) . ?
C16 C17 1.397(5) . ?
C43 C44 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(5) . ?
C33 H33 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.383(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.394(5) . ?
C23 C18 1.400(5) . ?
C23 C22 1.362(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(6) . ?
C13 C12 1.380(6) . ?
C14 H14 0.9500 . ?
C18 C17 1.455(6) . ?
C18 C19 1.397(5) . ?
C17 C12 1.387(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.398(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(7) . ?
C12 H12 0.9500 . ?
C45 H45 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.376(7) . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 W1 C3 143.79(13) . . ?
C6 W1 C8 83.45(13) . . ?
C6 W1 C5 73.50(12) . . ?
C6 W1 C7 101.91(13) . . ?
C6 W1 C2 79.10(14) . . ?
C3 W1 C8 73.90(12) . . ?
C3 W1 C5 139.70(12) . . ?
C3 W1 C7 81.89(12) . . ?
C8 W1 C5 141.37(13) . . ?
C8 W1 C7 143.63(13) . . ?
C4 W1 C6 145.22(13) . . ?
C4 W1 C3 70.84(12) . . ?
C4 W1 C8 113.19(13) . . ?
C4 W1 C5 75.21(12) . . ?
C4 W1 C7 82.78(13) . . ?
C4 W1 C2 78.40(13) . . ?
C7 W1 C5 72.80(13) . . ?
C2 W1 C3 117.67(13) . . ?
C2 W1 C8 70.67(12) . . ?
C2 W1 C5 74.75(13) . . ?
C2 W1 C7 145.67(13) . . ?
C1 W1 C6 72.85(13) . . ?
C1 W1 C3 74.09(13) . . ?
C1 W1 C8 74.65(13) . . ?
C1 W1 C4 139.54(13) . . ?
C1 W1 C5 124.67(13) . . ?
C1 W1 C7 72.83(13) . . ?
C1 W1 C2 137.29(13) . . ?
C25 S2 C10 98.85(17) . . ?
C35 S2 C25 91.96(16) . . ?
C35 S2 C10 99.31(16) . . ?
C37 S3 C11 98.71(16) . . ?
C36 S3 C37 91.81(16) . . ?
C36 S3 C11 99.18(17) . . ?
C16 S1 C9 98.27(18) . . ?
C23 S1 C16 91.79(18) . . ?
C23 S1 C9 99.07(18) . . ?
N6 C6 W1 177.4(3) . . ?
N3 C3 W1 177.6(3) . . ?
N8 C8 W1 178.4(3) . . ?
N4 C4 W1 178.5(3) . . ?
C24 C25 S2 125.1(3) . . ?
C24 C25 C26 124.1(3) . . ?
C26 C25 S2 110.8(2) . . ?
N5 C5 W1 178.2(3) . . ?
C25 C24 H24 121.7 . . ?
C25 C24 C29 116.6(3) . . ?
C29 C24 H24 121.7 . . ?
C38 C37 S3 124.7(3) . . ?
C38 C37 C42 124.3(3) . . ?
C42 C37 S3 111.0(3) . . ?
N7 C7 W1 177.7(3) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(3) . . ?
C37 C38 H38 121.9 . . ?
C37 C38 C39 116.2(3) . . ?
C39 C38 H38 121.9 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.4 . . ?
C34 C35 S2 125.0(3) . . ?
C34 C35 C30 124.0(3) . . ?
C30 C35 S2 111.0(2) . . ?
C47 C36 S3 124.5(3) . . ?
C47 C36 C43 124.4(3) . . ?
C43 C36 S3 111.0(3) . . ?
N2 C2 W1 177.2(3) . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(3) . . ?
C32 C31 H31 120.5 . . ?
C35 C34 H34 121.9 . . ?
C35 C34 C33 116.3(3) . . ?
C33 C34 H34 121.9 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
N1 C1 W1 179.7(4) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C35 C30 C26 112.8(3) . . ?
C31 C30 C35 117.9(3) . . ?
C31 C30 C26 129.4(3) . . ?
C25 C26 C30 113.4(3) . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 C30 128.3(3) . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.8(3) . . ?
C40 C41 H41 120.1 . . ?
C36 C47 H47 121.8 . . ?
C36 C47 C46 116.4(3) . . ?
C46 C47 H47 121.8 . . ?
C37 C42 C43 112.7(3) . . ?
C41 C42 C37 117.5(3) . . ?
C41 C42 C43 129.7(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(3) . . ?
C41 C40 H40 119.5 . . ?
C15 C16 S1 125.3(3) . . ?
C15 C16 C17 123.9(3) . . ?
C17 C16 S1 110.9(3) . . ?
C36 C43 C42 113.5(3) . . ?
C44 C43 C36 118.0(3) . . ?
C44 C43 C42 128.4(3) . . ?
C16 C15 H15 121.5 . . ?
C16 C15 C14 117.0(4) . . ?
C14 C15 H15 121.5 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
F8 C11 S3 108.5(3) . . ?
F8 C11 F7 108.9(3) . . ?
F7 C11 S3 110.8(2) . . ?
F9 C11 S3 108.3(3) . . ?
F9 C11 F8 111.1(3) . . ?
F9 C11 F7 109.2(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.5 . . ?
F4 C10 S2 110.7(3) . . ?
F5 C10 S2 109.1(3) . . ?
F5 C10 F4 108.8(3) . . ?
F5 C10 F6 110.1(3) . . ?
F6 C10 S2 109.2(3) . . ?
F6 C10 F4 108.9(3) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44 120.6 . . ?
C47 C46 H46 119.7 . . ?
C47 C46 C45 120.7(4) . . ?
C45 C46 H46 119.7 . . ?
C18 C23 S1 110.7(3) . . ?
C22 C23 S1 124.6(3) . . ?
C22 C23 C18 124.2(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.8 . . ?
C23 C18 C17 113.3(3) . . ?
C19 C18 C23 117.3(4) . . ?
C19 C18 C17 129.2(4) . . ?
F2 C9 S1 110.2(3) . . ?
F3 C9 S1 113.0(3) . . ?
F3 C9 F2 107.8(4) . . ?
F3 C9 F1 109.5(4) . . ?
F1 C9 S1 107.3(3) . . ?
F1 C9 F2 109.0(3) . . ?
C16 C17 C18 113.1(3) . . ?
C12 C17 C16 117.4(4) . . ?
C12 C17 C18 129.5(4) . . ?
C23 C22 H22 121.5 . . ?
C23 C22 C21 116.9(4) . . ?
C21 C22 H22 121.5 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C13 C12 C17 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C17 C12 H12 120.2 . . ?
C44 C45 C46 121.6(4) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 H20 119.3 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?

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
S2 C25 C24 C29 178.1(3) . . . . ?
S2 C25 C26 C27 -176.9(3) . . . . ?
S2 C25 C26 C30 2.1(4) . . . . ?
S2 C35 C34 C33 -179.6(3) . . . . ?
S2 C35 C30 C31 178.6(3) . . . . ?
S2 C35 C30 C26 -0.9(4) . . . . ?
S3 C37 C38 C39 -179.3(3) . . . . ?
S3 C37 C42 C41 178.7(3) . . . . ?
S3 C37 C42 C43 0.7(4) . . . . ?
S3 C36 C47 C46 177.2(3) . . . . ?
S3 C36 C43 C42 -0.4(4) . . . . ?
S3 C36 C43 C44 -177.6(3) . . . . ?
S1 C16 C15 C14 177.4(3) . . . . ?
S1 C16 C17 C18 4.1(4) . . . . ?
S1 C16 C17 C12 -176.5(3) . . . . ?
S1 C23 C18 C17 4.4(4) . . . . ?
S1 C23 C18 C19 -171.3(3) . . . . ?
S1 C23 C22 C21 170.6(3) . . . . ?
C25 S2 C35 C34 179.4(3) . . . . ?
C25 S2 C35 C30 1.8(3) . . . . ?
C25 S2 C10 F4 51.2(3) . . . . ?
C25 S2 C10 F5 -68.5(3) . . . . ?
C25 S2 C10 F6 171.1(3) . . . . ?
C25 C24 C29 C28 -1.5(5) . . . . ?
C24 C25 C26 C27 1.3(5) . . . . ?
C24 C25 C26 C30 -179.7(3) . . . . ?
C37 S3 C36 C47 -175.4(3) . . . . ?
C37 S3 C36 C43 0.7(3) . . . . ?
C37 S3 C11 F8 -160.7(3) . . . . ?
C37 S3 C11 F7 -41.2(3) . . . . ?
C37 S3 C11 F9 78.6(3) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C37 C42 C43 C36 -0.2(4) . . . . ?
C37 C42 C43 C44 176.7(4) . . . . ?
C27 C28 C29 C24 1.3(5) . . . . ?
C38 C37 C42 C41 -0.4(5) . . . . ?
C38 C37 C42 C43 -178.4(3) . . . . ?
C38 C39 C40 C41 -0.2(6) . . . . ?
C28 C27 C26 C25 -1.5(5) . . . . ?
C28 C27 C26 C30 179.7(3) . . . . ?
C35 S2 C25 C24 179.6(3) . . . . ?
C35 S2 C25 C26 -2.2(3) . . . . ?
C35 S2 C10 F4 -42.3(3) . . . . ?
C35 S2 C10 F5 -162.0(3) . . . . ?
C35 S2 C10 F6 77.6(3) . . . . ?
C35 C34 C33 C32 1.3(6) . . . . ?
C35 C30 C26 C25 -0.8(4) . . . . ?
C35 C30 C26 C27 178.0(3) . . . . ?
C36 S3 C37 C38 178.3(3) . . . . ?
C36 S3 C37 C42 -0.8(3) . . . . ?
C36 S3 C11 F8 -67.4(3) . . . . ?
C36 S3 C11 F7 52.1(3) . . . . ?
C36 S3 C11 F9 171.9(3) . . . . ?
C36 C47 C46 C45 -0.4(6) . . . . ?
C36 C43 C44 C45 0.2(6) . . . . ?
C31 C30 C26 C25 179.7(3) . . . . ?
C31 C30 C26 C27 -1.4(6) . . . . ?
C31 C32 C33 C34 0.9(6) . . . . ?
C34 C35 C30 C31 1.0(5) . . . . ?
C34 C35 C30 C26 -178.5(3) . . . . ?
C30 C35 C34 C33 -2.3(5) . . . . ?
C30 C31 C32 C33 -2.2(5) . . . . ?
C26 C25 C24 C29 0.2(5) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C41 C42 C43 C36 -177.9(4) . . . . ?
C41 C42 C43 C44 -1.0(6) . . . . ?
C47 C36 C43 C42 175.7(3) . . . . ?
C47 C36 C43 C44 -1.6(6) . . . . ?
C47 C46 C45 C44 -0.9(7) . . . . ?
C42 C37 C38 C39 -0.3(5) . . . . ?
C42 C41 C40 C39 -0.6(6) . . . . ?
C42 C43 C44 C45 -176.6(4) . . . . ?
C40 C41 C42 C37 0.8(5) . . . . ?
C40 C41 C42 C43 178.4(4) . . . . ?
C16 S1 C23 C18 -1.8(3) . . . . ?
C16 S1 C23 C22 -173.8(4) . . . . ?
C16 S1 C9 F2 63.2(3) . . . . ?
C16 S1 C9 F3 -57.5(4) . . . . ?
C16 S1 C9 F1 -178.3(3) . . . . ?
C16 C15 C14 C13 -0.5(6) . . . . ?
C16 C17 C12 C13 -1.3(6) . . . . ?
C43 C36 C47 C46 1.7(6) . . . . ?
C43 C44 C45 C46 1.0(6) . . . . ?
C15 C16 C17 C18 -176.0(3) . . . . ?
C15 C16 C17 C12 3.4(6) . . . . ?
C32 C31 C30 C35 1.3(5) . . . . ?
C32 C31 C30 C26 -179.3(3) . . . . ?
C11 S3 C37 C38 -82.1(3) . . . . ?
C11 S3 C37 C42 98.8(3) . . . . ?
C11 S3 C36 C47 85.5(3) . . . . ?
C11 S3 C36 C43 -98.5(3) . . . . ?
C10 S2 C25 C24 79.9(3) . . . . ?
C10 S2 C25 C26 -101.9(3) . . . . ?
C10 S2 C35 C34 -81.3(3) . . . . ?
C10 S2 C35 C30 101.1(3) . . . . ?
C23 S1 C16 C15 178.8(3) . . . . ?
C23 S1 C16 C17 -1.4(3) . . . . ?
C23 S1 C9 F2 156.4(3) . . . . ?
C23 S1 C9 F3 35.6(4) . . . . ?
C23 S1 C9 F1 -85.1(3) . . . . ?
C23 C18 C17 C16 -5.6(5) . . . . ?
C23 C18 C17 C12 175.0(4) . . . . ?
C23 C18 C19 C20 -0.8(6) . . . . ?
C23 C22 C21 C20 0.1(6) . . . . ?
C14 C13 C12 C17 -1.5(6) . . . . ?
C18 C23 C22 C21 -0.5(6) . . . . ?
C18 C17 C12 C13 178.0(4) . . . . ?
C18 C19 C20 C21 0.5(7) . . . . ?
C9 S1 C16 C15 -81.8(4) . . . . ?
C9 S1 C16 C17 98.1(3) . . . . ?
C9 S1 C23 C18 -100.4(3) . . . . ?
C9 S1 C23 C22 87.5(4) . . . . ?
C17 C16 C15 C14 -2.5(6) . . . . ?
C17 C18 C19 C20 -175.7(4) . . . . ?
C22 C23 C18 C17 176.5(4) . . . . ?
C22 C23 C18 C19 0.8(6) . . . . ?
C19 C18 C17 C16 169.5(4) . . . . ?
C19 C18 C17 C12 -9.9(7) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C12 C13 C14 C15 2.5(6) . . . . ?

_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 0.000 -0.893 891.2 283.9 ?
2 0.221 0.042 0.294 9.2 0.0 ?
3 0.221 0.958 0.794 9.2 0.0 ?
4 0.279 0.458 0.706 9.2 0.0 ?
5 0.279 0.542 0.206 9.2 0.0 ?
6 0.500 0.500 -0.200 891.2 283.9 ?
7 0.721 0.458 0.794 9.2 0.0 ?
8 0.721 0.542 0.294 9.2 0.0 ?
9 0.779 0.042 0.206 9.2 0.0 ?
10 0.779 0.958 0.706 9.2 0.0 ?

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