# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_ns-15-054b
_database_code_depnum_ccdc_archive 'CCDC 2124399'
loop_
_audit_author_name
_audit_author_address
'Taisuke Matsumoto'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H11 Cl F N O2'
_chemical_formula_sum            'C10 H11 Cl F N O2'
_chemical_formula_weight         231.65
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.1224(2)
_cell_length_b                   8.2680(3)
_cell_length_c                   24.1637(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1023.38(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6715
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.3680
_cell_measurement_theta_min      2.9270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -2 1 0.1725
0 0 -34 0.0421
-7 2 3 0.2064
0 0 34 0.0947
7 -1 2 0.1624
0 -12 0 0.1805
-7 1 -2 0.2138
0 12 0 0.1660

_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.138
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.1555 -1.5228 1.4854 0.0087 -0.0003 1.0000
-0.1630 0.0064 -34.0598 0.9969 -0.0348 -0.0712
-7.1220 1.5198 3.4310 -0.1525 0.0053 -0.9883
0.1064 0.0056 34.0638 -0.9974 0.0348 0.0634
7.2045 -0.6646 1.7740 0.0026 0.0738 0.9973
0.1162 -11.6479 0.2993 -0.0345 -0.9882 0.1496
-7.2086 0.5440 -1.7722 -0.0029 -0.0842 -0.9964
0.1830 11.6471 -0.2262 0.0347 0.9935 -0.1084

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         2.604
_diffrn_ambient_temperature      110
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  93.00   0.50    0.50    --    5.00  45.00 120.00  122
  2  ω     22.00  74.00   0.50    0.50    --  -10.00  45.00   0.00  104
  3  ω    -99.00 -42.00   0.50    0.50    --  -10.00  45.00   0.00  114
  4  ω      7.00  34.00   0.50    0.50    --  -10.20  45.00  60.00   54
  5  ω     46.00  77.00   0.50    0.50    --  -10.20  45.00  60.00   62
  6  ω    -84.00 -20.00   0.50    0.50    --  -10.20  45.00  60.00  128
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0077846000
_diffrn_orient_matrix_UB_12      0.0022872000
_diffrn_orient_matrix_UB_13      -0.0293045000
_diffrn_orient_matrix_UB_21      0.0178571000
_diffrn_orient_matrix_UB_22      0.0850376000
_diffrn_orient_matrix_UB_23      0.0009527000
_diffrn_orient_matrix_UB_31      0.1370151000
_diffrn_orient_matrix_UB_32      -0.0114363000
_diffrn_orient_matrix_UB_33      0.0014341000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_reflns_Friedel_coverage         0.672
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2279
_reflns_number_total             2351
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 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  (Sheldrick, 2015)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.049
_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)+(0.0250P)²+0.3103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0598
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2A), C6(H6), C3(H3), C4(H4), C5(H5)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
Cl1 Cl 0.59678(10) 0.99987(6) 0.60850(2) 0.03113(14) Uani 1 1 d . . . . .
F1 F 0.9512(2) 0.88934(13) 0.54548(5) 0.0266(3) Uani 1 1 d . . . . .
O2 O 1.0260(2) 0.31685(16) 0.51921(5) 0.0176(3) Uani 1 1 d . . . . .
H2 H 0.883219 0.277898 0.508475 0.026 Uiso 1 1 calc R U . . .
O1 O 0.4014(2) 0.65471(15) 0.57905(6) 0.0236(3) Uani 1 1 d . . . . .
N1 N 0.8355(3) 0.59965(17) 0.58034(6) 0.0138(3) Uani 1 1 d . . . . .
H1 H 0.993049 0.636766 0.573267 0.017 Uiso 1 1 calc R U . . .
C1 C 0.7933(4) 0.4264(2) 0.66309(7) 0.0149(3) Uani 1 1 d . . . . .
C8 C 1.0258(3) 0.3285(2) 0.57823(7) 0.0145(3) Uani 1 1 d . . . . .
H8A H 1.194260 0.374725 0.590589 0.017 Uiso 1 1 calc R U . . .
H8B H 1.010489 0.218600 0.594171 0.017 Uiso 1 1 calc R U . . .
C2 C 0.5993(4) 0.3389(2) 0.68999(7) 0.0182(3) Uani 1 1 d . . . . .
H2A H 0.467256 0.286583 0.668971 0.022 Uiso 1 1 calc R U . . .
C7 C 0.8035(3) 0.4332(2) 0.60021(7) 0.0133(3) Uani 1 1 d . . . . .
H7 H 0.635244 0.389884 0.585370 0.016 Uiso 1 1 calc R U . . .
C9 C 0.6298(3) 0.6952(2) 0.57287(7) 0.0154(3) Uani 1 1 d . . . . .
C10 C 0.6897(3) 0.8677(2) 0.55489(7) 0.0158(3) Uani 1 1 d . . . . .
H10 H 0.589343 0.893991 0.520552 0.019 Uiso 1 1 calc R U . . .
C6 C 0.9830(3) 0.5051(2) 0.69447(7) 0.0198(3) Uani 1 1 d . . . . .
H6 H 1.114676 0.566988 0.676628 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5970(4) 0.3272(2) 0.74742(8) 0.0234(4) Uani 1 1 d . . . . .
H3 H 0.463942 0.267157 0.765519 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7891(4) 0.4035(2) 0.77809(7) 0.0242(4) Uani 1 1 d . . . . .
H4 H 0.789834 0.394302 0.817278 0.029 Uiso 1 1 calc R U . . .
C5 C 0.9797(4) 0.4931(3) 0.75170(7) 0.0238(4) Uani 1 1 d . . . . .
H5 H 1.109500 0.546933 0.772923 0.029 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
Cl1 C10 1.7603(17) . ?
F1 C10 1.370(2) . ?
O2 H2 0.8400 . ?
O2 C8 1.429(2) . ?
O1 C9 1.226(2) . ?
N1 H1 0.8800 . ?
N1 C7 1.467(2) . ?
N1 C9 1.329(2) . ?
C1 C2 1.390(2) . ?
C1 C7 1.522(2) . ?
C1 C6 1.394(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.526(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.391(2) . ?
C7 H7 1.0000 . ?
C9 C10 1.523(2) . ?
C10 H10 1.0000 . ?
C6 H6 0.9500 . ?
C6 C5 1.387(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 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
C8 O2 H2 109.5 . . ?
C7 N1 H1 119.6 . . ?
C9 N1 H1 119.6 . . ?
C9 N1 C7 120.89(14) . . ?
C2 C1 C7 120.71(16) . . ?
C2 C1 C6 119.14(16) . . ?
C6 C1 C7 120.13(15) . . ?
O2 C8 H8A 109.1 . . ?
O2 C8 H8B 109.1 . . ?
O2 C8 C7 112.71(14) . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C1 C2 H2A 119.7 . . ?
C1 C2 C3 120.56(18) . . ?
C3 C2 H2A 119.7 . . ?
N1 C7 C1 111.46(13) . . ?
N1 C7 C8 109.58(13) . . ?
N1 C7 H7 108.4 . . ?
C1 C7 C8 110.61(14) . . ?
C1 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
O1 C9 N1 125.31(16) . . ?
O1 C9 C10 118.87(16) . . ?
N1 C9 C10 115.83(15) . . ?
Cl1 C10 H10 109.7 . . ?
F1 C10 Cl1 107.79(12) . . ?
F1 C10 C9 111.51(14) . . ?
F1 C10 H10 109.7 . . ?
C9 C10 Cl1 108.49(12) . . ?
C9 C10 H10 109.7 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.05(17) . . ?
C5 C6 H6 120.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.78(18) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.99(17) . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.47(18) . . ?
C4 C5 H5 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C8 C7 N1 -63.13(18) . . . . ?
O2 C8 C7 C1 173.60(14) . . . . ?
O1 C9 C10 Cl1 66.48(19) . . . . ?
O1 C9 C10 F1 -174.96(15) . . . . ?
N1 C9 C10 Cl1 -113.85(14) . . . . ?
N1 C9 C10 F1 4.7(2) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
C2 C1 C7 N1 131.88(16) . . . . ?
C2 C1 C7 C8 -105.94(18) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C7 N1 C9 O1 -3.3(3) . . . . ?
C7 N1 C9 C10 177.05(14) . . . . ?
C7 C1 C2 C3 177.29(16) . . . . ?
C7 C1 C6 C5 -177.32(18) . . . . ?
C9 N1 C7 C1 -85.89(19) . . . . ?
C9 N1 C7 C8 151.34(16) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C1 C7 N1 -49.6(2) . . . . ?
C6 C1 C7 C8 72.6(2) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.862
####################################################################### 
# 
# 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_NS-15-060B-5
_database_code_depnum_ccdc_archive 'CCDC 2124400'
loop_
_audit_author_name
_audit_author_address
'Taisuke Matsumoto'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-08-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_chemical_formula_moiety         'C22 H18 Cl F7 N4 O2 S'
_chemical_formula_sum            'C22 H18 Cl F7 N4 O2 S'
_chemical_formula_weight         570.921
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     100K
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 0.00347 0.00161 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)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 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)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 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)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 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)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 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)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.4276(3)
_cell_length_b                   19.5575(5)
_cell_length_c                   50.822(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.634(4)
_cell_angle_gamma                90
_cell_volume                     9351.7(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    8328
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4960
_cell_measurement_theta_min      2.2120
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       plate
_exptl_crystal_F_000             4647.665
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -1 -16 0.1660
1 1 -72 0.0195
0 28 2 0.0226
-13 -2 0 0.1615
1 -28 -2 0.0573
13 4 0 0.1665
-1 -1 72 0.0060

_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13.1073 -0.9407 -16.1531 0.2164 0.0151 0.9762
0.7343 0.9176 -71.5708 0.9976 0.0698 -0.0000
-0.3602 27.5587 2.2694 -0.0696 0.9954 -0.0665
-13.2395 -1.9093 0.3898 0.0078 -0.1112 -0.9938
0.8682 -27.5129 -2.2866 0.0694 -0.9921 0.1047
13.1233 4.0639 -0.2087 -0.0132 0.1887 0.9819
-0.7343 -0.9176 71.5708 -0.9976 -0.0698 0.0000

_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.9943
_diffrn_reflns_Laue_measured_fraction_max 0.9130
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            93272
_diffrn_reflns_point_group_measured_fraction_full 0.9943
_diffrn_reflns_point_group_measured_fraction_max 0.9130
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.76
_diffrn_reflns_theta_min         1.91
_diffrn_ambient_temperature      100
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.9130
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00  61.00   0.20   24.00    --  -27.60  45.00 158.05  890
  2  ω   -117.00  61.00   0.20   24.00    --  -27.60  45.00 -19.57  890
  3  ω   -117.00  37.00   0.20   24.00    --  -27.60  45.00 120.00  770
  4  ω   -117.00 -91.00   0.20   24.00    --  -27.60  45.00 179.54  130
  5  ω     28.00  60.00   0.20   24.00    --  -27.60  45.00 179.54  160
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0007984000
_diffrn_orient_matrix_UB_12      -0.0013861000
_diffrn_orient_matrix_UB_13      -0.0139641000
_diffrn_orient_matrix_UB_21      0.0031633000
_diffrn_orient_matrix_UB_22      0.0361984000
_diffrn_orient_matrix_UB_23      -0.0004781000
_diffrn_orient_matrix_UB_31      0.0752981000
_diffrn_orient_matrix_UB_32      -0.0014915000
_diffrn_orient_matrix_UB_33      0.0007534000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              69
_reflns_limit_l_min              -11
_reflns_number_gt                17675
_reflns_number_total             24343
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.8205
_refine_diff_density_min         -1.1778
_refine_diff_density_rms         0.2580
_refine_ls_d_res_high            0.7159
_refine_ls_d_res_low             10.6394
_refine_ls_goodness_of_fit_ref   1.1828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    141
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         24343
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.1375
_refine_ls_restrained_S_all      1.1815
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1131P)²+76.7149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3251
_refine_ls_wR_factor_ref         0.3445
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 F117-C115 \\sim C115-F1
 with sigma of 0.02
 F43-C41 \\sim C41-F43B
 with sigma of 0.02
 F1-C113 \\sim C113-F117
 with sigma of 0.02
 Cl11-C113 \\sim C113-Cl1
 with sigma of 0.02
 F1-C115 \\sim C115-F117
 with sigma of 0.02
 Cl11-C115 \\sim C115-Cl1
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Cl1, C115, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl11, C71, C115, F117
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F43, C41, Cl42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, F43B, Cl42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H41a)=Sof(H11a)=Sof(Cl1)=Sof(F1)=Sof(F43B)=1-FVAR(1)
 Sof(Cl11)=Sof(F43)=Sof(F117)=Sof(H41)=Sof(H115)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C93(H93), C130(H130), C78(H78), C56(H56), C19(H19), C41(H41), C41(H41a),
 C4(H4), C115(H115), C115(H11a)
5.b Secondary CH2 refined with riding coordinates:
 C103(H10a,H10b), C140(H14a,H14b), C66(H66a,H66b), C29(H29a,H29b), C104(H10c,
 H10d), C30(H30a,H30b), C141(H14c,H14d), C67(H67a,H67b)
5.c Aromatic/amide H refined with riding coordinates:
 N102(H102), N139(H139), N28(H28), N65(H65), C95(H95), C136(H136), C119(H119),
 C134(H134), C120(H120), C83(H83), C122(H122), C97(H97), C82(H82), C99(H99),
 C86(H86), C132(H132), C123(H123), C106(H106), C85(H85), C58(H58), C143(H143),
 C48(H48), C11(H11), C46(H46), C9(H9), C62(H62), C72(H72), C21(H21), C49(H49),
 C12(H12), C45(H45), C25(H25), C8(H8), C69(H69), C23(H23), C60(H60), C71(H71),
 C34(H34), C35(H35), C32(H32), C147(H147), C73(H73), C110(H110), C145(H145),
 C36(H36), C108(H108), C146(H146), C109(H109)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
S87 S -0.12003(18) 0.38659(8) 0.41467(3) 0.0252(3) Uani 1.000000 . . .
Cl79 Cl -0.20912(18) 0.79420(9) 0.39392(3) 0.0294(4) Uani 1.000000 . . .
S124 S 0.34905(19) 1.10377(8) 0.41788(3) 0.0276(4) Uani 1.000000 . . .
S50 S 0.62649(18) 1.26977(8) 0.33529(4) 0.0287(4) Uani 1.000000 . . .
S13 S 0.17821(19) 0.55377(9) 0.33036(4) 0.0301(4) Uani 1.000000 . . .
Cl5 Cl 0.2009(2) 0.95932(10) 0.35954(4) 0.0356(4) Uani 1.000000 . . .
Cl42 Cl 0.7394(2) 0.92218(12) 0.34206(4) 0.0409(5) Uani 1.000000 . U .
Cl11 Cl 0.2490(2) 0.75742(14) 0.40781(4) 0.0409(6) Uani 0.889(5) D U 1
F80 F -0.0641(4) 0.6860(2) 0.38998(7) 0.0311(9) Uani 1.000000 . . .
F88 F -0.2708(4) 0.4048(2) 0.40162(9) 0.0368(10) Uani 1.000000 . . .
O138 O 0.4023(4) 0.7815(2) 0.49048(8) 0.0160(8) Uani 1.000000 . . .
F127 F 0.2112(5) 1.0802(2) 0.40113(9) 0.0379(11) Uani 1.000000 . . .
O101 O -0.0982(4) 0.7149(2) 0.49323(8) 0.0156(8) Uani 1.000000 . . .
F125 F 0.4822(5) 1.13335(19) 0.43411(10) 0.0412(12) Uani 1.000000 . . .
F90 F 0.0289(5) 0.3619(2) 0.42701(10) 0.0414(12) Uani 1.000000 . . .
F126 F 0.4327(5) 1.1054(2) 0.39184(9) 0.0388(10) Uani 1.000000 . . .
F91 F -0.0550(5) 0.3945(2) 0.38731(8) 0.0356(10) Uani 1.000000 . . .
F15 F 0.0416(5) 0.5250(2) 0.31421(10) 0.0407(11) Uani 1.000000 . . .
F129 F 0.3020(5) 1.1801(2) 0.41165(10) 0.0440(12) Uani 1.000000 . . .
F52 F 0.5575(5) 1.2649(2) 0.36260(9) 0.0417(11) Uani 1.000000 . . .
F6 F 0.0560(5) 0.8515(3) 0.36181(8) 0.0419(11) Uani 1.000000 . . .
F92 F -0.1522(5) 0.3095(2) 0.40720(10) 0.0403(11) Uani 1.000000 . . .
F128 F 0.2594(5) 1.1080(2) 0.44334(9) 0.0446(12) Uani 1.000000 . . .
O77 O -0.0269(5) 0.7892(2) 0.44126(9) 0.0250(10) Uani 1.000000 . . .
F16 F 0.0992(5) 0.5496(2) 0.35645(9) 0.0428(11) Uani 1.000000 . . .
F89 F -0.1886(6) 0.3719(2) 0.44174(9) 0.0453(12) Uani 1.000000 . . .
O64 O 0.5938(4) 0.9441(2) 0.26170(9) 0.0238(9) Uani 1.000000 . . .
F14 F 0.2618(5) 0.5506(2) 0.30434(10) 0.0419(11) Uani 1.000000 . . .
O27 O 0.0978(4) 0.8802(2) 0.25788(8) 0.0206(9) Uani 1.000000 . . .
N102 N 0.1133(5) 0.7626(2) 0.50614(9) 0.0140(9) Uani 1.000000 . . .
H102 H 0.2003(5) 0.7672(2) 0.50228(9) 0.0168(11) Uiso 1.000000 R . .
O114 O 0.5538(6) 0.7060(2) 0.43778(10) 0.0305(11) Uani 1.000000 . . .
F17 F 0.3190(5) 0.5761(2) 0.34617(10) 0.0440(12) Uani 1.000000 . . .
F51 F 0.7733(5) 1.2464(2) 0.34883(11) 0.0481(13) Uani 1.000000 . . .
N75 N 0.0065(5) 0.6759(2) 0.44540(9) 0.0120(9) Uani 1.000000 . . .
O40 O 0.4350(5) 0.8715(2) 0.31361(9) 0.0268(10) Uani 1.000000 . . .
F43 F 0.5157(5) 0.8881(2) 0.36388(9) 0.0345(11) Uani 0.889(5) D U 1
F53 F 0.4838(5) 1.2992(2) 0.32207(11) 0.0456(12) Uani 1.000000 . . .
N139 N 0.6099(5) 0.7364(2) 0.50731(9) 0.0157(9) Uani 1.000000 . . .
H139 H 0.6994(5) 0.7331(2) 0.50514(9) 0.0188(11) Uiso 1.000000 R . .
N112 N 0.5341(5) 0.8198(2) 0.44504(9) 0.0136(9) Uani 1.000000 . . .
F55 F 0.6698(5) 1.3454(2) 0.34256(11) 0.0489(13) Uani 1.000000 . . .
F54 F 0.6986(6) 1.2803(2) 0.30857(10) 0.0499(13) Uani 1.000000 . . .
N96 N 0.1701(5) 0.5231(3) 0.50410(10) 0.0191(10) Uani 1.000000 . . .
F117 F 0.4740(5) 0.7228(3) 0.38750(9) 0.0407(13) Uani 0.889(5) D U 1
F18 F 0.2257(5) 0.4769(2) 0.33534(11) 0.0492(13) Uani 1.000000 . . .
O3 O 0.0278(5) 0.9536(2) 0.31123(10) 0.0302(11) Uani 1.000000 . . .
N135 N 0.6636(5) 0.9784(2) 0.50466(11) 0.0199(10) Uani 1.000000 . . .
N38 N 0.4548(5) 0.9848(2) 0.30600(10) 0.0183(10) Uani 1.000000 . . .
N28 N -0.1173(5) 0.9268(3) 0.24600(10) 0.0206(10) Uani 1.000000 . . .
H28 H -0.2027(5) 0.9318(3) 0.25070(10) 0.0247(13) Uiso 1.000000 R . .
N133 N 0.8898(5) 0.9396(3) 0.49316(11) 0.0232(11) Uani 1.000000 . . .
N98 N 0.3901(6) 0.5644(3) 0.48992(11) 0.0236(11) Uani 1.000000 . . .
N65 N 0.3864(5) 0.8992(3) 0.24360(11) 0.0220(11) Uani 1.000000 . . .
H65 H 0.2964(5) 0.8965(3) 0.24528(11) 0.0264(13) Uiso 1.000000 R . .
N59 N 0.1078(6) 1.1059(3) 0.25639(12) 0.0267(12) Uani 1.000000 . . .
N1 N -0.0005(6) 0.8402(3) 0.30653(10) 0.0222(11) Uani 1.000000 . . .
C137 C 0.5308(6) 0.7732(3) 0.49012(11) 0.0123(10) Uani 1.000000 . . .
C94 C 0.1778(5) 0.6268(3) 0.47978(10) 0.0119(10) Uani 1.000000 . . .
C131 C 0.6820(6) 0.8733(3) 0.48184(11) 0.0131(10) Uani 1.000000 . . .
C118 C 0.4859(6) 0.8863(3) 0.43715(11) 0.0139(10) Uani 1.000000 . . .
C81 C -0.0256(6) 0.6071(3) 0.43682(11) 0.0148(10) Uani 1.000000 . . .
C100 C 0.0281(5) 0.7246(3) 0.49028(11) 0.0120(10) Uani 1.000000 . . .
F37 F -0.0600(6) 1.2012(3) 0.17071(14) 0.0665(17) Uani 1.000000 . . .
N61 N 0.3387(6) 1.1438(3) 0.24584(11) 0.0265(12) Uani 1.000000 . . .
C93 C 0.1057(5) 0.6892(3) 0.46855(10) 0.0098(9) Uani 1.000000 . . .
H93 H 0.1794(5) 0.7205(3) 0.46302(10) 0.0117(11) Uiso 1.000000 R . .
C130 C 0.6204(6) 0.8090(3) 0.46998(11) 0.0135(10) Uani 1.000000 . . .
H130 H 0.6993(6) 0.7786(3) 0.46630(11) 0.0161(12) Uiso 1.000000 R . .
N24 N -0.3891(6) 0.7281(3) 0.26363(13) 0.0315(13) Uani 1.000000 . . .
C95 C 0.1040(6) 0.5772(3) 0.49304(11) 0.0159(11) Uani 1.000000 . . .
H95 H 0.0064(6) 0.5819(3) 0.49422(11) 0.0191(13) Uiso 1.000000 R . .
F74 F 0.4810(6) 0.6083(3) 0.17348(16) 0.075(2) Uani 1.000000 . . .
F148 F 0.5285(7) 0.4452(3) 0.57732(17) 0.083(2) Uani 1.000000 . . .
C136 C 0.6027(6) 0.9225(3) 0.49389(11) 0.0177(11) Uani 1.000000 . . .
H136 H 0.5051(6) 0.9165(3) 0.49449(11) 0.0212(13) Uiso 1.000000 R . .
C119 C 0.5835(6) 0.9317(3) 0.42727(11) 0.0162(11) Uani 1.000000 . . .
H119 H 0.6758(6) 0.9175(3) 0.42474(11) 0.0195(13) Uiso 1.000000 R . .
C121 C 0.4011(6) 1.0173(3) 0.42495(12) 0.0186(11) Uani 1.000000 . . .
C84 C -0.0840(6) 0.4746(3) 0.42333(11) 0.0165(11) Uani 1.000000 . . .
C134 C 0.8041(6) 0.9838(3) 0.50404(13) 0.0211(12) Uani 1.000000 . . .
H134 H 0.8462(6) 1.0222(3) 0.51199(13) 0.0253(14) Uiso 1.000000 R . .
C120 C 0.5419(6) 0.9978(3) 0.42129(12) 0.0191(11) Uani 1.000000 . . .
H120 H 0.6060(6) 1.0289(3) 0.41494(12) 0.0229(14) Uiso 1.000000 R . .
C103 C 0.0686(6) 0.7971(3) 0.52966(11) 0.0165(11) Uani 1.000000 . . .
H10a H 0.0212(6) 0.7649(3) 0.54067(11) 0.0198(13) Uiso 1.000000 R . .
H10b H 0.0023(6) 0.8335(3) 0.52468(11) 0.0198(13) Uiso 1.000000 R . .
N22 N -0.1729(6) 0.6899(3) 0.24674(12) 0.0303(13) Uani 1.000000 . . .
C83 C -0.1851(6) 0.5122(3) 0.43455(12) 0.0199(12) Uani 1.000000 . . .
H83 H -0.2732(6) 0.4930(3) 0.43730(12) 0.0239(14) Uiso 1.000000 R . .
C140 C 0.5538(6) 0.7008(3) 0.52980(11) 0.0180(11) Uani 1.000000 . . .
H14a H 0.5110(6) 0.7335(3) 0.54126(11) 0.0216(13) Uiso 1.000000 R . .
H14b H 0.4814(6) 0.6683(3) 0.52363(11) 0.0216(13) Uiso 1.000000 R . .
C122 C 0.3043(7) 0.9721(3) 0.43374(12) 0.0222(12) Uani 1.000000 . . .
H122 H 0.2102(7) 0.9851(3) 0.43526(12) 0.0266(15) Uiso 1.000000 R . .
C97 C 0.3105(6) 0.5197(3) 0.50225(13) 0.0212(12) Uani 1.000000 . . .
H97 H 0.3572(6) 0.4827(3) 0.51033(13) 0.0254(14) Uiso 1.000000 R . .
C82 C -0.1567(6) 0.5796(3) 0.44192(11) 0.0170(11) Uani 1.000000 . . .
H82 H -0.2240(6) 0.6055(3) 0.45007(11) 0.0204(13) Uiso 1.000000 R . .
C99 C 0.3225(6) 0.6168(3) 0.47842(12) 0.0186(11) Uani 1.000000 . . .
H99 H 0.3740(6) 0.6481(3) 0.46909(12) 0.0223(14) Uiso 1.000000 R . .
C86 C 0.0764(6) 0.5685(3) 0.42505(12) 0.0170(11) Uani 1.000000 . . .
H86 H 0.1634(6) 0.5879(3) 0.42161(12) 0.0204(13) Uiso 1.000000 R . .
C132 C 0.8275(6) 0.8849(3) 0.48183(13) 0.0207(12) Uani 1.000000 . . .
H132 H 0.8836(6) 0.8533(3) 0.47359(13) 0.0248(14) Uiso 1.000000 R . .
C76 C -0.0519(7) 0.7315(3) 0.43307(12) 0.0193(12) Uani 1.000000 . . .
C78 C -0.1429(7) 0.7180(3) 0.40799(12) 0.0211(12) Uani 1.000000 . . .
H78 H -0.2227(7) 0.6885(3) 0.41203(12) 0.0253(14) Uiso 1.000000 R . .
C123 C 0.3489(6) 0.9067(3) 0.44033(12) 0.0180(11) Uani 1.000000 . . .
H123 H 0.2850(6) 0.8760(3) 0.44702(12) 0.0216(13) Uiso 1.000000 R . .
F111 F 0.0338(6) 1.0467(3) 0.57242(18) 0.089(3) Uani 1.000000 . . .
C26 C -0.0304(6) 0.8896(3) 0.26118(12) 0.0182(11) Uani 1.000000 . . .
C113 C 0.5108(6) 0.7626(3) 0.43042(12) 0.0200(12) Uani 1.000000 D . .
C2 C 0.0539(7) 0.8963(3) 0.31917(13) 0.0236(13) Uani 1.000000 . . .
C7 C 0.0438(6) 0.7726(3) 0.31335(11) 0.0182(11) Uani 1.000000 . . .
C106 C 0.1057(7) 0.9406(4) 0.55897(14) 0.0277(14) Uani 1.000000 . . .
H106 H 0.0831(7) 0.9522(4) 0.54146(14) 0.0332(17) Uiso 1.000000 R . .
C85 C 0.0478(6) 0.5016(3) 0.41851(12) 0.0181(11) Uani 1.000000 . . .
H85 H 0.1159(6) 0.4749(3) 0.41097(12) 0.0217(13) Uiso 1.000000 R . .
C63 C 0.4640(6) 0.9366(3) 0.26103(12) 0.0179(11) Uani 1.000000 . . .
C57 C 0.3132(7) 1.0386(3) 0.26825(12) 0.0195(12) Uani 1.000000 . . .
C58 C 0.1694(6) 1.0508(3) 0.26788(12) 0.0214(12) Uani 1.000000 . . .
H58 H 0.1123(6) 1.0194(3) 0.27598(12) 0.0257(14) Uiso 1.000000 R . .
C105 C 0.1628(7) 0.8768(3) 0.56566(13) 0.0253(13) Uani 1.000000 . . .
C143 C 0.5915(7) 0.5511(4) 0.56128(15) 0.0301(15) Uani 1.000000 . . .
H143 H 0.5854(7) 0.5349(4) 0.54403(15) 0.0361(18) Uiso 1.000000 R . .
C20 C -0.1744(6) 0.7913(3) 0.27237(12) 0.0195(11) Uani 1.000000 . . .
C47 C 0.5770(6) 1.1836(3) 0.32702(13) 0.0211(12) Uani 1.000000 . . .
C44 C 0.4999(6) 1.0525(3) 0.31372(11) 0.0174(11) Uani 1.000000 . . .
C48 C 0.6733(6) 1.1411(3) 0.31551(13) 0.0232(13) Uani 1.000000 . . .
H48 H 0.7630(6) 1.1572(3) 0.31202(13) 0.0279(15) Uiso 1.000000 R . .
C11 C 0.2212(7) 0.6868(3) 0.31518(13) 0.0233(13) Uani 1.000000 . . .
H11 H 0.3142(7) 0.6732(3) 0.31300(13) 0.0280(15) Uiso 1.000000 R . .
C144 C 0.5634(7) 0.5089(4) 0.58123(18) 0.0356(17) Uani 1.000000 . . .
C39 C 0.4769(6) 0.9283(3) 0.32052(12) 0.0202(12) Uani 1.000000 . . .
C46 C 0.4418(6) 1.1609(3) 0.33164(12) 0.0195(12) Uani 1.000000 . . .
H46 H 0.3771(6) 1.1899(3) 0.33901(12) 0.0234(14) Uiso 1.000000 R . .
C9 C -0.0124(7) 0.6604(3) 0.32867(13) 0.0232(13) Uani 1.000000 . . .
H9 H -0.0769(7) 0.6291(3) 0.33480(13) 0.0278(15) Uiso 1.000000 R . .
C142 C 0.6293(7) 0.6182(4) 0.56635(14) 0.0290(15) Uani 1.000000 . . .
C56 C 0.3730(6) 0.9736(3) 0.28072(11) 0.0167(11) Uani 1.000000 . . .
H56 H 0.2927(6) 0.9438(3) 0.28411(11) 0.0201(13) Uiso 1.000000 R . .
C62 C 0.3944(6) 1.0871(3) 0.25662(13) 0.0223(12) Uani 1.000000 . . .
H62 H 0.4918(6) 1.0800(3) 0.25628(13) 0.0267(15) Uiso 1.000000 R . .
C19 C -0.1025(6) 0.8544(3) 0.28383(12) 0.0172(11) Uani 1.000000 . . .
H19 H -0.1761(6) 0.8852(3) 0.28977(12) 0.0206(13) Uiso 1.000000 R . .
C41 C 0.5607(7) 0.9364(3) 0.34718(13) 0.0247(13) Uani 1.000000 D U .
H41 H 0.5472(7) 0.9823(3) 0.35435(13) 0.0296(15) Uiso 0.889(5) R . 1
H41a H 0.5306(7) 0.8992(3) 0.35847(13) 0.0296(15) Uiso 0.111(5) R . 2
C4 C 0.1415(7) 0.8830(4) 0.34489(13) 0.0282(14) Uani 1.000000 . . .
H4 H 0.2227(7) 0.8536(4) 0.34162(13) 0.0339(17) Uiso 1.000000 R . .
C72 C 0.3860(8) 0.7589(4) 0.13906(15) 0.0356(17) Uani 1.000000 . . .
H72 H 0.3762(8) 0.7748(4) 0.12180(15) 0.043(2) Uiso 1.000000 R . .
C21 C -0.1073(7) 0.7429(3) 0.25797(13) 0.0234(13) Uani 1.000000 . . .
H21 H -0.0104(7) 0.7478(3) 0.25604(13) 0.0281(15) Uiso 1.000000 R . .
C49 C 0.6345(7) 1.0749(3) 0.30929(13) 0.0242(13) Uani 1.000000 . . .
H49 H 0.6991(7) 1.0454(3) 0.30212(13) 0.0290(15) Uiso 1.000000 R . .
C66 C 0.4452(6) 0.8628(3) 0.22193(12) 0.0218(12) Uani 1.000000 . . .
H66a H 0.5160(6) 0.8302(3) 0.22865(12) 0.0261(15) Uiso 1.000000 R . .
H66b H 0.4904(6) 0.8947(3) 0.21048(12) 0.0261(15) Uiso 1.000000 R . .
C12 C 0.1797(6) 0.7526(3) 0.30914(12) 0.0213(12) Uani 1.000000 . . .
H12 H 0.2432(6) 0.7831(3) 0.30227(12) 0.0256(14) Uiso 1.000000 R . .
C45 C 0.4044(6) 1.0943(3) 0.32511(12) 0.0209(12) Uani 1.000000 . . .
H45 H 0.3147(6) 1.0779(3) 0.32845(12) 0.0251(14) Uiso 1.000000 R . .
C25 C -0.3184(6) 0.7812(3) 0.27486(14) 0.0243(13) Uani 1.000000 . . .
H25 H -0.3678(6) 0.8123(3) 0.28466(14) 0.0292(15) Uiso 1.000000 R . .
C8 C -0.0520(7) 0.7273(3) 0.32360(12) 0.0216(12) Uani 1.000000 . . .
H8 H -0.1428(7) 0.7421(3) 0.32705(12) 0.0260(15) Uiso 1.000000 R . .
C69 C 0.4119(7) 0.7142(4) 0.19009(15) 0.0317(15) Uani 1.000000 . . .
H69 H 0.4237(7) 0.6982(4) 0.20733(15) 0.0380(18) Uiso 1.000000 R . .
C23 C -0.3109(7) 0.6859(3) 0.25000(14) 0.0279(14) Uani 1.000000 . . .
H23 H -0.3587(7) 0.6493(3) 0.24181(14) 0.0334(17) Uiso 1.000000 R . .
C60 C 0.1977(7) 1.1496(3) 0.24620(13) 0.0254(13) Uani 1.000000 . . .
H60 H 0.1577(7) 1.1887(3) 0.23842(13) 0.0305(16) Uiso 1.000000 R . .
C29 C -0.0805(7) 0.9606(3) 0.22168(12) 0.0236(13) Uani 1.000000 . . .
H29a H -0.0141(7) 0.9975(3) 0.22574(12) 0.0283(15) Uiso 1.000000 R . .
H29b H -0.0357(7) 0.9281(3) 0.21038(12) 0.0283(15) Uiso 1.000000 R . .
C10 C 0.1252(7) 0.6409(3) 0.32444(13) 0.0227(13) Uani 1.000000 . . .
C107 C 0.0840(8) 0.9856(4) 0.5788(2) 0.043(2) Uani 1.000000 . . .
C70 C 0.4391(8) 0.6719(4) 0.16896(18) 0.0368(18) Uani 1.000000 . . .
C104 C 0.1969(7) 0.8263(4) 0.54467(13) 0.0284(14) Uani 1.000000 . . .
H10c H 0.2562(7) 0.8486(4) 0.53232(13) 0.0340(17) Uiso 1.000000 R . .
H10d H 0.2515(7) 0.7890(4) 0.55284(13) 0.0340(17) Uiso 1.000000 R . .
C71 C 0.4265(8) 0.6937(4) 0.14370(16) 0.0384(19) Uani 1.000000 . U .
H71 H 0.4454(8) 0.6645(4) 0.12990(16) 0.046(2) Uiso 1.000000 R . .
C34 C -0.1512(8) 1.1176(5) 0.14163(15) 0.043(2) Uani 1.000000 . . .
H34 H -0.1360(8) 1.1452(5) 0.12720(15) 0.052(3) Uiso 1.000000 R . .
C31 C -0.1859(7) 1.0350(4) 0.18504(14) 0.0301(15) Uani 1.000000 . . .
C35 C -0.2106(8) 1.0528(5) 0.13816(15) 0.0400(18) Uani 1.000000 . . .
H35 H -0.2390(8) 1.0368(5) 0.12142(15) 0.048(2) Uiso 1.000000 R . .
C32 C -0.1286(7) 1.0981(4) 0.18892(15) 0.0316(15) Uani 1.000000 . . .
H32 H -0.0990(7) 1.1131(4) 0.20574(15) 0.0379(18) Uiso 1.000000 R . .
C115 C 0.4288(7) 0.7709(3) 0.40428(13) 0.0273(13) Uani 1.000000 D U .
H115 H 0.4442(7) 0.8167(3) 0.39720(13) 0.0327(16) Uiso 0.889(5) R . 1
H11a H 0.3538(7) 0.7965(3) 0.41246(13) 0.0327(16) Uiso 0.111(5) R . 2
C68 C 0.3677(7) 0.7797(4) 0.18502(14) 0.0303(15) Uani 1.000000 . . .
C147 C 0.6319(8) 0.6405(4) 0.59126(17) 0.0378(17) Uani 1.000000 . . .
H147 H 0.6549(8) 0.6860(4) 0.59474(17) 0.045(2) Uiso 1.000000 R . .
C73 C 0.3586(8) 0.8029(4) 0.15976(17) 0.0364(17) Uani 1.000000 . . .
H73 H 0.3340(8) 0.8482(4) 0.15626(17) 0.044(2) Uiso 1.000000 R . .
C110 C 0.1962(8) 0.8631(4) 0.59175(15) 0.0367(17) Uani 1.000000 . . .
H110 H 0.2360(8) 0.8211(4) 0.59663(15) 0.044(2) Uiso 1.000000 R . .
C145 C 0.5678(8) 0.5316(5) 0.60687(17) 0.041(2) Uani 1.000000 . . .
H145 H 0.5481(8) 0.5021(5) 0.62053(17) 0.050(2) Uiso 1.000000 R . .
C33 C -0.1154(8) 1.1398(4) 0.1670(2) 0.046(2) Uani 1.000000 . . .
C36 C -0.2259(9) 1.0141(4) 0.15953(17) 0.0412(19) Uani 1.000000 . . .
H36 H -0.2655(9) 0.9709(4) 0.15716(17) 0.049(2) Uiso 1.000000 R . .
C108 C 0.1137(9) 0.9735(6) 0.6040(2) 0.058(3) Uani 1.000000 . . .
H108 H 0.0964(9) 1.0061(6) 0.6167(2) 0.070(4) Uiso 1.000000 R . .
C146 C 0.6021(9) 0.5987(5) 0.61183(16) 0.0424(19) Uani 1.000000 . . .
H146 H 0.6051(9) 0.6156(5) 0.62895(16) 0.051(2) Uiso 1.000000 R . .
C109 C 0.1713(10) 0.9110(6) 0.61085(16) 0.052(3) Uani 1.000000 . . .
H109 H 0.1937(10) 0.9008(6) 0.62850(16) 0.062(3) Uiso 1.000000 R . .
C30 C -0.2131(8) 0.9881(5) 0.20788(19) 0.047(2) Uani 1.000000 . . .
H30a H -0.2714(8) 0.9501(5) 0.20139(19) 0.056(3) Uiso 1.000000 R . .
H30b H -0.2662(8) 1.0130(5) 0.22051(19) 0.056(3) Uiso 1.000000 R . .
C141 C 0.6718(9) 0.6645(5) 0.5445(2) 0.057(3) Uani 1.000000 . . .
H14c H 0.7378(9) 0.6983(5) 0.5520(2) 0.068(4) Uiso 1.000000 R . .
H14d H 0.7221(9) 0.6374(5) 0.5321(2) 0.068(4) Uiso 1.000000 R . .
C67 C 0.3254(9) 0.8262(5) 0.20682(18) 0.051(3) Uani 1.000000 . . .
H67a H 0.2745(9) 0.7993(5) 0.21918(18) 0.061(3) Uiso 1.000000 R . .
H67b H 0.2599(9) 0.8602(5) 0.19927(18) 0.061(3) Uiso 1.000000 R . .
Cl1 Cl 0.3016(17) 0.7044(7) 0.3925(3) 0.031(4) Uani 0.111(5) D U 2
F1 F 0.439(3) 0.8153(14) 0.3873(5) 0.024(7) Uani 0.111(5) D U 2
F43B F 0.577(4) 0.988(2) 0.3615(9) 0.049(11) Uani 0.111(5) D U 2


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
S87 F88 1.570(4) . ?
S87 F90 1.577(4) . ?
S87 F91 1.563(5) . ?
S87 F92 1.579(4) . ?
S87 F89 1.583(5) . ?
S87 C84 1.803(6) . ?
Cl79 C78 1.750(6) . ?
S124 F127 1.577(4) . ?
S124 F125 1.568(4) . ?
S124 F126 1.583(5) . ?
S124 F129 1.584(4) . ?
S124 F128 1.592(5) . ?
S124 C121 1.791(6) . ?
S50 F52 1.573(5) . ?
S50 F51 1.574(5) . ?
S50 F53 1.574(5) . ?
S50 F55 1.573(4) . ?
S50 F54 1.571(5) . ?
S50 C47 1.792(6) . ?
S13 F15 1.586(5) . ?
S13 F16 1.563(5) . ?
S13 F14 1.583(5) . ?
S13 F17 1.569(5) . ?
S13 F18 1.584(4) . ?
S13 C10 1.796(6) . ?
Cl5 C4 1.744(7) . ?
Cl42 C41 1.743(7) . ?
Cl11 C115 1.736(7) . ?
F80 C78 1.367(7) . ?
O138 C137 1.223(6) . ?
O101 C100 1.224(6) . ?
F6 C4 1.363(8) . ?
O77 C76 1.221(7) . ?
O64 C63 1.231(7) . ?
O27 C26 1.244(7) . ?
N102 H102 0.8600 . ?
N102 C100 1.329(7) . ?
N102 C103 1.458(7) . ?
O114 C113 1.227(7) . ?
N75 C81 1.441(7) . ?
N75 C93 1.479(7) . ?
N75 C76 1.354(7) . ?
O40 C39 1.222(7) . ?
F43 C41 1.357(7) . ?
N139 H139 0.8600 . ?
N139 C137 1.326(7) . ?
N139 C140 1.465(7) . ?
N112 C118 1.427(7) . ?
N112 C130 1.477(7) . ?
N112 C113 1.354(7) . ?
N96 C95 1.334(7) . ?
N96 C97 1.334(8) . ?
F117 C115 1.357(7) . ?
O3 C2 1.212(8) . ?
N135 C136 1.336(7) . ?
N135 C134 1.330(8) . ?
N38 C44 1.438(7) . ?
N38 C39 1.338(8) . ?
N38 C56 1.472(7) . ?
N28 H28 0.8600 . ?
N28 C26 1.310(8) . ?
N28 C29 1.462(8) . ?
N133 C134 1.328(8) . ?
N133 C132 1.332(8) . ?
N98 C97 1.335(8) . ?
N98 C99 1.323(8) . ?
N65 H65 0.8600 . ?
N65 C63 1.331(7) . ?
N65 C66 1.450(7) . ?
N59 C58 1.340(8) . ?
N59 C60 1.331(8) . ?
N1 C2 1.355(8) . ?
N1 C7 1.422(8) . ?
N1 C19 1.481(8) . ?
C137 C130 1.537(7) . ?
C94 C93 1.493(7) . ?
C94 C95 1.392(7) . ?
C94 C99 1.384(7) . ?
C131 C130 1.495(7) . ?
C131 C136 1.385(8) . ?
C131 C132 1.391(7) . ?
C118 C119 1.394(7) . ?
C118 C123 1.371(8) . ?
C81 C82 1.388(8) . ?
C81 C86 1.386(8) . ?
C100 C93 1.528(7) . ?
F37 C33 1.318(10) . ?
N61 C62 1.331(8) . ?
N61 C60 1.335(8) . ?
C93 H93 0.9800 . ?
C130 H130 0.9800 . ?
N24 C25 1.342(8) . ?
N24 C23 1.330(9) . ?
C95 H95 0.9300 . ?
F74 C70 1.321(9) . ?
F148 C144 1.300(9) . ?
C136 H136 0.9300 . ?
C119 H119 0.9300 . ?
C119 C120 1.379(8) . ?
C121 C120 1.405(9) . ?
C121 C122 1.366(9) . ?
C84 C83 1.358(8) . ?
C84 C85 1.387(8) . ?
C134 H134 0.9300 . ?
C120 H120 0.9300 . ?
C103 H10a 0.9700 . ?
C103 H10b 0.9700 . ?
C103 C104 1.501(8) . ?
N22 C21 1.318(8) . ?
N22 C23 1.325(9) . ?
C83 H83 0.9300 . ?
C83 C82 1.391(8) . ?
C140 H14a 0.9700 . ?
C140 H14b 0.9700 . ?
C140 C141 1.482(9) . ?
C122 H122 0.9300 . ?
C122 C123 1.382(8) . ?
C97 H97 0.9300 . ?
C82 H82 0.9300 . ?
C99 H99 0.9300 . ?
C86 H86 0.9300 . ?
C86 C85 1.372(7) . ?
C132 H132 0.9300 . ?
C76 C78 1.514(8) . ?
C78 H78 0.9800 . ?
C123 H123 0.9300 . ?
F111 C107 1.318(11) . ?
C26 C19 1.536(8) . ?
C113 C115 1.503(9) . ?
C2 C4 1.523(9) . ?
C7 C12 1.369(8) . ?
C7 C8 1.390(8) . ?
C106 H106 0.9300 . ?
C106 C105 1.393(10) . ?
C106 C107 1.360(10) . ?
C85 H85 0.9300 . ?
C63 C56 1.540(8) . ?
C57 C58 1.375(8) . ?
C57 C56 1.513(8) . ?
C57 C62 1.376(8) . ?
C58 H58 0.9300 . ?
C105 C104 1.504(9) . ?
C105 C110 1.370(10) . ?
C143 H143 0.9300 . ?
C143 C144 1.346(11) . ?
C143 C142 1.380(10) . ?
C20 C19 1.508(8) . ?
C20 C21 1.375(8) . ?
C20 C25 1.385(8) . ?
C47 C48 1.386(9) . ?
C47 C46 1.384(8) . ?
C44 C49 1.374(9) . ?
C44 C45 1.371(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(9) . ?
C11 C10 1.378(8) . ?
C144 C145 1.374(12) . ?
C39 C41 1.533(9) . ?
C46 H46 0.9300 . ?
C46 C45 1.384(8) . ?
C9 H9 0.9300 . ?
C9 C8 1.382(8) . ?
C9 C10 1.381(9) . ?
C142 C147 1.338(11) . ?
C142 C141 1.506(10) . ?
C56 H56 0.9800 . ?
C62 H62 0.9300 . ?
C19 H19 0.9800 . ?
C41 H41 0.9800 . ?
C41 H41a 0.9800 . ?
C41 F43B 1.24(3) . ?
C4 H4 0.9800 . ?
C72 H72 0.9300 . ?
C72 C71 1.347(12) . ?
C72 C73 1.396(11) . ?
C21 H21 0.9300 . ?
C49 H49 0.9300 . ?
C66 H66a 0.9700 . ?
C66 H66b 0.9700 . ?
C66 C67 1.506(9) . ?
C12 H12 0.9300 . ?
C45 H45 0.9300 . ?
C25 H25 0.9300 . ?
C8 H8 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.392(11) . ?
C69 C68 1.366(11) . ?
C23 H23 0.9300 . ?
C60 H60 0.9300 . ?
C29 H29a 0.9700 . ?
C29 H29b 0.9700 . ?
C29 C30 1.494(10) . ?
C107 C108 1.318(15) . ?
C70 C71 1.351(12) . ?
C104 H10c 0.9700 . ?
C104 H10d 0.9700 . ?
C71 H71 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.391(13) . ?
C34 C33 1.382(13) . ?
C31 C32 1.356(11) . ?
C31 C36 1.388(11) . ?
C31 C30 1.514(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.339(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(12) . ?
C115 H115 0.9800 . ?
C115 H11a 0.9800 . ?
C115 Cl1 1.842(14) . ?
C115 F1 1.23(2) . ?
C68 C73 1.359(11) . ?
C68 C67 1.506(10) . ?
C147 H147 0.9300 . ?
C147 C146 1.370(12) . ?
C73 H73 0.9300 . ?
C110 H110 0.9300 . ?
C110 C109 1.379(12) . ?
C145 H145 0.9300 . ?
C145 C146 1.371(13) . ?
C36 H36 0.9300 . ?
C108 H108 0.9300 . ?
C108 C109 1.373(15) . ?
C146 H146 0.9300 . ?
C109 H109 0.9300 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C141 H14c 0.9700 . ?
C141 H14d 0.9700 . ?
C67 H67a 0.9700 . ?
C67 H67b 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
F90 S87 F88 175.2(2) . . ?
F91 S87 F88 89.9(3) . . ?
F91 S87 F90 89.7(3) . . ?
F92 S87 F88 87.7(2) . . ?
F92 S87 F90 87.5(2) . . ?
F92 S87 F91 87.8(2) . . ?
F89 S87 F88 90.0(3) . . ?
F89 S87 F90 90.1(3) . . ?
F89 S87 F91 175.1(2) . . ?
F89 S87 F92 87.3(3) . . ?
C84 S87 F88 92.2(2) . . ?
C84 S87 F90 92.6(2) . . ?
C84 S87 F91 92.5(2) . . ?
C84 S87 F92 179.7(3) . . ?
C84 S87 F89 92.4(3) . . ?
F125 S124 F127 175.4(2) . . ?
F126 S124 F127 89.5(3) . . ?
F126 S124 F125 90.4(3) . . ?
F129 S124 F127 87.5(2) . . ?
F129 S124 F125 87.8(2) . . ?
F129 S124 F126 87.8(3) . . ?
F128 S124 F127 89.6(3) . . ?
F128 S124 F125 90.1(3) . . ?
F128 S124 F126 175.3(2) . . ?
F128 S124 F129 87.6(3) . . ?
C121 S124 F127 92.2(2) . . ?
C121 S124 F125 92.4(2) . . ?
C121 S124 F126 92.4(3) . . ?
C121 S124 F129 179.6(3) . . ?
C121 S124 F128 92.2(3) . . ?
F51 S50 F52 89.9(3) . . ?
F53 S50 F52 90.5(3) . . ?
F53 S50 F51 175.5(3) . . ?
F55 S50 F52 88.0(3) . . ?
F55 S50 F51 87.9(3) . . ?
F55 S50 F53 87.6(3) . . ?
F54 S50 F52 175.7(3) . . ?
F54 S50 F51 90.0(3) . . ?
F54 S50 F53 89.3(3) . . ?
F54 S50 F55 87.7(3) . . ?
C47 S50 F52 92.0(3) . . ?
C47 S50 F51 92.2(3) . . ?
C47 S50 F53 92.4(3) . . ?
C47 S50 F55 179.9(3) . . ?
C47 S50 F54 92.4(3) . . ?
F16 S13 F15 90.3(3) . . ?
F14 S13 F15 89.1(3) . . ?
F14 S13 F16 174.6(3) . . ?
F17 S13 F15 175.2(3) . . ?
F17 S13 F16 90.8(3) . . ?
F17 S13 F14 89.4(3) . . ?
F18 S13 F15 87.6(3) . . ?
F18 S13 F16 87.7(3) . . ?
F18 S13 F14 86.9(3) . . ?
F18 S13 F17 87.7(3) . . ?
C10 S13 F15 92.4(3) . . ?
C10 S13 F16 92.8(3) . . ?
C10 S13 F14 92.6(3) . . ?
C10 S13 F17 92.3(3) . . ?
C10 S13 F18 179.5(3) . . ?
C100 N102 H102 117.9(3) . . ?
C103 N102 H102 117.9(3) . . ?
C103 N102 C100 124.1(5) . . ?
C93 N75 C81 121.0(4) . . ?
C76 N75 C81 122.6(5) . . ?
C76 N75 C93 116.4(4) . . ?
C137 N139 H139 118.1(3) . . ?
C140 N139 H139 118.1(3) . . ?
C140 N139 C137 123.8(5) . . ?
C130 N112 C118 121.3(4) . . ?
C113 N112 C118 124.2(5) . . ?
C113 N112 C130 114.4(4) . . ?
C97 N96 C95 116.7(5) . . ?
C134 N135 C136 117.3(5) . . ?
C39 N38 C44 125.3(5) . . ?
C56 N38 C44 120.3(5) . . ?
C56 N38 C39 114.4(5) . . ?
C26 N28 H28 117.4(3) . . ?
C29 N28 H28 117.4(3) . . ?
C29 N28 C26 125.1(5) . . ?
C132 N133 C134 116.0(5) . . ?
C99 N98 C97 116.4(5) . . ?
C63 N65 H65 118.2(3) . . ?
C66 N65 H65 118.2(3) . . ?
C66 N65 C63 123.7(5) . . ?
C60 N59 C58 114.6(5) . . ?
C7 N1 C2 122.6(5) . . ?
C19 N1 C2 115.2(5) . . ?
C19 N1 C7 122.0(5) . . ?
N139 C137 O138 125.3(5) . . ?
C130 C137 O138 122.5(5) . . ?
C130 C137 N139 112.1(4) . . ?
C95 C94 C93 121.7(5) . . ?
C99 C94 C93 121.5(5) . . ?
C99 C94 C95 116.8(5) . . ?
C136 C131 C130 123.8(5) . . ?
C132 C131 C130 119.7(5) . . ?
C132 C131 C136 116.5(5) . . ?
C119 C118 N112 118.3(5) . . ?
C123 C118 N112 121.1(5) . . ?
C123 C118 C119 120.5(5) . . ?
C82 C81 N75 118.5(5) . . ?
C86 C81 N75 120.1(5) . . ?
C86 C81 C82 121.3(5) . . ?
N102 C100 O101 124.6(5) . . ?
C93 C100 O101 122.2(5) . . ?
C93 C100 N102 113.1(4) . . ?
C60 N61 C62 115.6(6) . . ?
C94 C93 N75 114.2(4) . . ?
C100 C93 N75 110.3(4) . . ?
C100 C93 C94 108.7(4) . . ?
H93 C93 N75 107.8(3) . . ?
H93 C93 C94 107.8(3) . . ?
H93 C93 C100 107.8(3) . . ?
C137 C130 N112 109.9(4) . . ?
C131 C130 N112 113.9(4) . . ?
C131 C130 C137 109.3(4) . . ?
H130 C130 N112 107.9(3) . . ?
H130 C130 C137 107.9(3) . . ?
H130 C130 C131 107.9(3) . . ?
C23 N24 C25 115.1(5) . . ?
C94 C95 N96 121.5(5) . . ?
H95 C95 N96 119.3(3) . . ?
H95 C95 C94 119.3(3) . . ?
C131 C136 N135 121.3(5) . . ?
H136 C136 N135 119.3(3) . . ?
H136 C136 C131 119.3(3) . . ?
H119 C119 C118 120.3(3) . . ?
C120 C119 C118 119.3(5) . . ?
C120 C119 H119 120.3(3) . . ?
C120 C121 S124 118.7(4) . . ?
C122 C121 S124 119.7(5) . . ?
C122 C121 C120 121.6(5) . . ?
C83 C84 S87 119.6(4) . . ?
C85 C84 S87 118.6(4) . . ?
C85 C84 C83 121.8(5) . . ?
N133 C134 N135 126.2(5) . . ?
H134 C134 N135 116.9(3) . . ?
H134 C134 N133 116.9(3) . . ?
C121 C120 C119 118.9(5) . . ?
H120 C120 C119 120.5(3) . . ?
H120 C120 C121 120.5(3) . . ?
H10a C103 N102 109.9(3) . . ?
H10b C103 N102 109.9(3) . . ?
H10b C103 H10a 108.3 . . ?
C104 C103 N102 109.1(5) . . ?
C104 C103 H10a 109.9(4) . . ?
C104 C103 H10b 109.9(4) . . ?
C23 N22 C21 115.5(6) . . ?
H83 C83 C84 120.1(3) . . ?
C82 C83 C84 119.9(5) . . ?
C82 C83 H83 120.1(4) . . ?
H14a C140 N139 109.9(3) . . ?
H14b C140 N139 109.9(3) . . ?
H14b C140 H14a 108.3 . . ?
C141 C140 N139 109.0(5) . . ?
C141 C140 H14a 109.9(5) . . ?
C141 C140 H14b 109.9(5) . . ?
H122 C122 C121 120.7(3) . . ?
C123 C122 C121 118.6(6) . . ?
C123 C122 H122 120.7(4) . . ?
N98 C97 N96 126.2(5) . . ?
H97 C97 N96 116.9(3) . . ?
H97 C97 N98 116.9(3) . . ?
C83 C82 C81 118.4(5) . . ?
H82 C82 C81 120.8(3) . . ?
H82 C82 C83 120.8(4) . . ?
C94 C99 N98 122.4(6) . . ?
H99 C99 N98 118.8(3) . . ?
H99 C99 C94 118.8(3) . . ?
H86 C86 C81 120.3(3) . . ?
C85 C86 C81 119.5(5) . . ?
C85 C86 H86 120.3(3) . . ?
C131 C132 N133 122.6(6) . . ?
H132 C132 N133 118.7(3) . . ?
H132 C132 C131 118.7(3) . . ?
N75 C76 O77 121.4(5) . . ?
C78 C76 O77 122.3(5) . . ?
C78 C76 N75 116.3(5) . . ?
F80 C78 Cl79 108.2(4) . . ?
C76 C78 Cl79 111.4(4) . . ?
C76 C78 F80 109.9(5) . . ?
H78 C78 Cl79 109.1(2) . . ?
H78 C78 F80 109.1(3) . . ?
H78 C78 C76 109.1(3) . . ?
C122 C123 C118 121.0(5) . . ?
H123 C123 C118 119.5(3) . . ?
H123 C123 C122 119.5(4) . . ?
N28 C26 O27 125.4(6) . . ?
C19 C26 O27 121.0(5) . . ?
C19 C26 N28 113.6(5) . . ?
N112 C113 O114 122.6(6) . . ?
C115 C113 O114 120.6(5) . . ?
C115 C113 N112 116.8(5) . . ?
N1 C2 O3 121.9(6) . . ?
C4 C2 O3 122.1(6) . . ?
C4 C2 N1 116.0(5) . . ?
C12 C7 N1 119.5(5) . . ?
C8 C7 N1 119.7(5) . . ?
C8 C7 C12 120.8(6) . . ?
C105 C106 H106 120.9(4) . . ?
C107 C106 H106 120.9(5) . . ?
C107 C106 C105 118.2(7) . . ?
C86 C85 C84 119.0(5) . . ?
H85 C85 C84 120.5(3) . . ?
H85 C85 C86 120.5(3) . . ?
N65 C63 O64 125.9(6) . . ?
C56 C63 O64 121.3(5) . . ?
C56 C63 N65 112.7(5) . . ?
C56 C57 C58 119.5(5) . . ?
C62 C57 C58 116.7(6) . . ?
C62 C57 C56 123.7(5) . . ?
C57 C58 N59 123.0(6) . . ?
H58 C58 N59 118.5(4) . . ?
H58 C58 C57 118.5(4) . . ?
C104 C105 C106 120.8(6) . . ?
C110 C105 C106 118.2(7) . . ?
C110 C105 C104 120.8(7) . . ?
C144 C143 H143 119.9(5) . . ?
C142 C143 H143 119.9(4) . . ?
C142 C143 C144 120.2(7) . . ?
C21 C20 C19 124.0(5) . . ?
C25 C20 C19 120.0(5) . . ?
C25 C20 C21 115.9(6) . . ?
C48 C47 S50 119.6(5) . . ?
C46 C47 S50 119.4(5) . . ?
C46 C47 C48 121.0(6) . . ?
C49 C44 N38 120.6(5) . . ?
C45 C44 N38 118.3(5) . . ?
C45 C44 C49 121.2(6) . . ?
H48 C48 C47 120.4(4) . . ?
C49 C48 C47 119.2(6) . . ?
C49 C48 H48 120.4(4) . . ?
C12 C11 H11 119.9(4) . . ?
C10 C11 H11 119.9(4) . . ?
C10 C11 C12 120.1(6) . . ?
C143 C144 F148 122.1(9) . . ?
C145 C144 F148 116.5(8) . . ?
C145 C144 C143 121.4(7) . . ?
N38 C39 O40 123.8(6) . . ?
C41 C39 O40 119.2(5) . . ?
C41 C39 N38 117.1(5) . . ?
H46 C46 C47 120.5(3) . . ?
C45 C46 C47 119.0(6) . . ?
C45 C46 H46 120.5(4) . . ?
C8 C9 H9 120.7(4) . . ?
C10 C9 H9 120.7(4) . . ?
C10 C9 C8 118.5(6) . . ?
C147 C142 C143 118.4(7) . . ?
C141 C142 C143 120.8(8) . . ?
C141 C142 C147 120.7(8) . . ?
C63 C56 N38 110.8(5) . . ?
C57 C56 N38 113.7(5) . . ?
C57 C56 C63 109.4(5) . . ?
H56 C56 N38 107.6(3) . . ?
H56 C56 C63 107.6(3) . . ?
H56 C56 C57 107.6(3) . . ?
C57 C62 N61 122.4(6) . . ?
H62 C62 N61 118.8(4) . . ?
H62 C62 C57 118.8(4) . . ?
C26 C19 N1 111.8(5) . . ?
C20 C19 N1 113.6(5) . . ?
C20 C19 C26 106.7(5) . . ?
H19 C19 N1 108.2(3) . . ?
H19 C19 C26 108.2(3) . . ?
H19 C19 C20 108.2(3) . . ?
F43 C41 Cl42 109.0(4) . . ?
C39 C41 Cl42 107.5(4) . . ?
C39 C41 F43 108.4(5) . . ?
H41 C41 Cl42 110.6(2) . . ?
H41 C41 F43 110.6(4) . . ?
H41 C41 C39 110.6(3) . . ?
H41a C41 Cl42 106.7(2) . . ?
H41a C41 F43 3.8(4) . . ?
H41a C41 C39 106.7(3) . . ?
H41a C41 H41 114.4 . . ?
F43B C41 Cl42 98(2) . . ?
F43B C41 F43 103(2) . . ?
F43B C41 C39 130(2) . . ?
F43B C41 H41 19(2) . . ?
F43B C41 H41a 107(2) . . ?
F6 C4 Cl5 107.7(5) . . ?
C2 C4 Cl5 111.2(5) . . ?
C2 C4 F6 107.9(5) . . ?
H4 C4 Cl5 110.0(2) . . ?
H4 C4 F6 110.0(4) . . ?
H4 C4 C2 110.0(4) . . ?
C71 C72 H72 119.5(5) . . ?
C73 C72 H72 119.5(5) . . ?
C73 C72 C71 121.0(7) . . ?
C20 C21 N22 123.5(6) . . ?
H21 C21 N22 118.2(4) . . ?
H21 C21 C20 118.2(4) . . ?
C48 C49 C44 119.7(6) . . ?
H49 C49 C44 120.1(4) . . ?
H49 C49 C48 120.1(4) . . ?
H66a C66 N65 110.1(3) . . ?
H66b C66 N65 110.1(3) . . ?
H66b C66 H66a 108.4 . . ?
C67 C66 N65 108.1(5) . . ?
C67 C66 H66a 110.1(5) . . ?
C67 C66 H66b 110.1(5) . . ?
C11 C12 C7 119.3(6) . . ?
H12 C12 C7 120.3(3) . . ?
H12 C12 C11 120.3(4) . . ?
C46 C45 C44 119.8(6) . . ?
H45 C45 C44 120.1(3) . . ?
H45 C45 C46 120.1(4) . . ?
C20 C25 N24 122.3(6) . . ?
H25 C25 N24 118.8(4) . . ?
H25 C25 C20 118.8(4) . . ?
C9 C8 C7 120.0(6) . . ?
H8 C8 C7 120.0(4) . . ?
H8 C8 C9 120.0(4) . . ?
C70 C69 H69 120.7(5) . . ?
C68 C69 H69 120.7(4) . . ?
C68 C69 C70 118.7(7) . . ?
N22 C23 N24 127.6(6) . . ?
H23 C23 N24 116.2(4) . . ?
H23 C23 N22 116.2(4) . . ?
N61 C60 N59 127.6(6) . . ?
H60 C60 N59 116.2(4) . . ?
H60 C60 N61 116.2(4) . . ?
H29a C29 N28 109.9(3) . . ?
H29b C29 N28 109.9(3) . . ?
H29b C29 H29a 108.3 . . ?
C30 C29 N28 108.8(5) . . ?
C30 C29 H29a 109.9(5) . . ?
C30 C29 H29b 109.9(5) . . ?
C11 C10 S13 119.5(5) . . ?
C9 C10 S13 119.3(5) . . ?
C9 C10 C11 121.2(6) . . ?
C106 C107 F111 118.3(9) . . ?
C108 C107 F111 116.8(8) . . ?
C108 C107 C106 124.9(9) . . ?
C69 C70 F74 119.5(8) . . ?
C71 C70 F74 118.0(8) . . ?
C71 C70 C69 122.5(7) . . ?
C105 C104 C103 114.1(5) . . ?
H10c C104 C103 108.7(4) . . ?
H10c C104 C105 108.7(4) . . ?
H10d C104 C103 108.7(4) . . ?
H10d C104 C105 108.7(4) . . ?
H10d C104 H10c 107.6 . . ?
C70 C71 C72 118.1(7) . . ?
H71 C71 C72 120.9(5) . . ?
H71 C71 C70 120.9(5) . . ?
C35 C34 H34 120.8(5) . . ?
C33 C34 H34 120.8(5) . . ?
C33 C34 C35 118.5(7) . . ?
C36 C31 C32 119.0(7) . . ?
C30 C31 C32 121.7(8) . . ?
C30 C31 C36 119.3(8) . . ?
H35 C35 C34 120.8(5) . . ?
C36 C35 C34 118.3(8) . . ?
C36 C35 H35 120.8(5) . . ?
H32 C32 C31 120.9(4) . . ?
C33 C32 C31 118.1(7) . . ?
C33 C32 H32 120.9(5) . . ?
F117 C115 Cl11 107.9(5) . . ?
C113 C115 Cl11 110.1(5) . . ?
C113 C115 F117 108.4(6) . . ?
H115 C115 Cl11 110.1(2) . . ?
H115 C115 F117 110.1(4) . . ?
H115 C115 C113 110.1(3) . . ?
H11a C115 Cl11 45.4(2) . . ?
H11a C115 F117 152.2(4) . . ?
H11a C115 C113 91.5(3) . . ?
H11a C115 H115 79.4 . . ?
Cl1 C115 Cl11 46.1(5) . . ?
Cl1 C115 F117 62.0(6) . . ?
Cl1 C115 C113 119.9(7) . . ?
Cl1 C115 H115 129.4(5) . . ?
Cl1 C115 H11a 91.5(6) . . ?
F1 C115 Cl11 107.3(16) . . ?
F1 C115 F117 90.5(16) . . ?
F1 C115 C113 129.7(15) . . ?
F1 C115 H115 22.9(15) . . ?
F1 C115 H11a 91.5(16) . . ?
F1 C115 Cl1 110.3(16) . . ?
C73 C68 C69 119.5(7) . . ?
C67 C68 C69 121.2(8) . . ?
C67 C68 C73 119.3(8) . . ?
H147 C147 C142 118.8(4) . . ?
C146 C147 C142 122.4(7) . . ?
C146 C147 H147 118.8(5) . . ?
C68 C73 C72 120.1(7) . . ?
H73 C73 C72 119.9(5) . . ?
H73 C73 C68 119.9(4) . . ?
H110 C110 C105 119.7(5) . . ?
C109 C110 C105 120.6(8) . . ?
C109 C110 H110 119.7(6) . . ?
H145 C145 C144 120.8(5) . . ?
C146 C145 C144 118.4(7) . . ?
C146 C145 H145 120.8(5) . . ?
C34 C33 F37 119.4(9) . . ?
C32 C33 F37 118.2(9) . . ?
C32 C33 C34 122.2(8) . . ?
C35 C36 C31 123.7(8) . . ?
H36 C36 C31 118.2(5) . . ?
H36 C36 C35 118.2(5) . . ?
H108 C108 C107 121.2(6) . . ?
C109 C108 C107 117.5(8) . . ?
C109 C108 H108 121.2(5) . . ?
C145 C146 C147 119.2(8) . . ?
H146 C146 C147 120.4(5) . . ?
H146 C146 C145 120.4(5) . . ?
C108 C109 C110 120.6(8) . . ?
H109 C109 C110 119.7(6) . . ?
H109 C109 C108 119.7(5) . . ?
C31 C30 C29 113.6(6) . . ?
H30a C30 C29 108.8(5) . . ?
H30a C30 C31 108.8(5) . . ?
H30b C30 C29 108.8(5) . . ?
H30b C30 C31 108.8(5) . . ?
H30b C30 H30a 107.7 . . ?
C142 C141 C140 115.7(6) . . ?
H14c C141 C140 108.3(5) . . ?
H14c C141 C142 108.3(6) . . ?
H14d C141 C140 108.3(5) . . ?
H14d C141 C142 108.3(5) . . ?
H14d C141 H14c 107.4 . . ?
C68 C67 C66 116.0(6) . . ?
H67a C67 C66 108.3(5) . . ?
H67a C67 C68 108.3(5) . . ?
H67b C67 C66 108.3(5) . . ?
H67b C67 C68 108.3(5) . . ?
H67b C67 H67a 107.4 . . ?

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
S87 C84 C83 C82 178.3(5) . . . . ?
S87 C84 C85 C86 -180.0(5) . . . . ?
Cl79 C78 C76 O77 -2.2(5) . . . . ?
Cl79 C78 C76 N75 -179.1(4) . . . . ?
S124 C121 C120 C119 178.5(5) . . . . ?
S124 C121 C122 C123 -176.8(5) . . . . ?
S50 C47 C48 C49 179.8(5) . . . . ?
S50 C47 C46 C45 179.8(5) . . . . ?
S13 C10 C11 C12 176.3(5) . . . . ?
S13 C10 C9 C8 -179.0(5) . . . . ?
Cl5 C4 C2 O3 -2.3(6) . . . . ?
Cl5 C4 C2 N1 -178.4(4) . . . . ?
Cl42 C41 C39 O40 87.5(5) . . . . ?
Cl42 C41 C39 N38 -92.1(4) . . . . ?
Cl11 C115 C113 O114 87.4(5) . . . . ?
Cl11 C115 C113 N112 -92.7(5) . . . . ?
F80 C78 C76 O77 117.7(5) . . . . ?
F80 C78 C76 N75 -59.3(5) . . . . ?
O138 C137 N139 C140 -1.2(7) . . . . ?
O138 C137 C130 N112 -30.9(6) . . . . ?
O138 C137 C130 C131 94.8(6) . . . . ?
O101 C100 N102 C103 1.3(7) . . . . ?
O101 C100 C93 N75 30.3(6) . . . . ?
O101 C100 C93 C94 -95.6(5) . . . . ?
F6 C4 C2 O3 115.7(6) . . . . ?
F6 C4 C2 N1 -60.4(6) . . . . ?
O77 C76 N75 C81 177.4(6) . . . . ?
O77 C76 N75 C93 -2.3(7) . . . . ?
O64 C63 N65 C66 -2.0(8) . . . . ?
O64 C63 C56 N38 -30.1(6) . . . . ?
O64 C63 C56 C57 95.9(6) . . . . ?
O27 C26 N28 C29 3.7(8) . . . . ?
O27 C26 C19 N1 28.1(6) . . . . ?
O27 C26 C19 C20 -96.7(6) . . . . ?
N102 C100 C93 N75 -153.6(4) . . . . ?
N102 C100 C93 C94 80.5(5) . . . . ?
N102 C103 C104 C105 166.3(5) . . . . ?
O114 C113 N112 C118 -180.0(6) . . . . ?
O114 C113 N112 C130 2.4(7) . . . . ?
O114 C113 C115 F117 -30.4(7) . . . . ?
O114 C113 C115 Cl1 37.3(9) . . . . ?
O114 C113 C115 F1 -137(2) . . . . ?
N75 C81 C82 C83 -177.5(5) . . . . ?
N75 C81 C86 C85 175.8(5) . . . . ?
N75 C93 C94 C95 -70.2(5) . . . . ?
N75 C93 C94 C99 112.5(5) . . . . ?
O40 C39 N38 C44 178.6(6) . . . . ?
O40 C39 N38 C56 0.8(7) . . . . ?
O40 C39 C41 F43 -30.3(6) . . . . ?
O40 C39 C41 F43B -156(3) . . . . ?
F43 C41 C39 N38 150.2(5) . . . . ?
N139 C137 C130 N112 152.3(4) . . . . ?
N139 C137 C130 C131 -82.0(5) . . . . ?
N139 C140 C141 C142 -172.7(6) . . . . ?
N112 C118 C119 C120 -175.4(5) . . . . ?
N112 C118 C123 C122 177.2(5) . . . . ?
N112 C130 C131 C136 72.6(5) . . . . ?
N112 C130 C131 C132 -109.5(5) . . . . ?
N112 C113 C115 F117 149.5(6) . . . . ?
N112 C113 C115 Cl1 -142.8(7) . . . . ?
N112 C113 C115 F1 43(2) . . . . ?
N96 C95 C94 C93 -176.8(5) . . . . ?
N96 C95 C94 C99 0.6(7) . . . . ?
N96 C97 N98 C99 -0.2(8) . . . . ?
O3 C2 N1 C7 171.1(6) . . . . ?
O3 C2 N1 C19 -4.8(7) . . . . ?
N135 C136 C131 C130 178.6(5) . . . . ?
N135 C136 C131 C132 0.6(7) . . . . ?
N135 C134 N133 C132 0.1(8) . . . . ?
N38 C44 C49 C48 176.5(6) . . . . ?
N38 C44 C45 C46 -176.9(5) . . . . ?
N38 C39 C41 F43B 24(3) . . . . ?
N38 C56 C63 N65 151.8(5) . . . . ?
N38 C56 C57 C58 -108.2(5) . . . . ?
N38 C56 C57 C62 72.8(6) . . . . ?
N28 C26 C19 N1 -154.1(5) . . . . ?
N28 C26 C19 C20 81.1(5) . . . . ?
N28 C29 C30 C31 169.6(6) . . . . ?
N133 C132 C131 C130 -176.8(6) . . . . ?
N133 C132 C131 C136 1.3(7) . . . . ?
N98 C99 C94 C93 174.9(5) . . . . ?
N98 C99 C94 C95 -2.5(7) . . . . ?
N65 C63 C56 C57 -82.1(6) . . . . ?
N65 C66 C67 C68 -174.2(6) . . . . ?
N59 C58 C57 C56 -177.5(6) . . . . ?
N59 C58 C57 C62 1.5(8) . . . . ?
N59 C60 N61 C62 1.1(9) . . . . ?
N1 C7 C12 C11 -178.5(6) . . . . ?
N1 C7 C8 C9 175.8(6) . . . . ?
N1 C19 C20 C21 -71.9(6) . . . . ?
N1 C19 C20 C25 111.7(5) . . . . ?
C137 C130 C131 C136 -50.8(5) . . . . ?
C137 C130 C131 C132 127.2(5) . . . . ?
C118 C119 C120 C121 -1.0(6) . . . . ?
C118 C123 C122 C121 -2.6(7) . . . . ?
C81 C82 C83 C84 1.8(7) . . . . ?
C81 C86 C85 C84 1.4(7) . . . . ?
F37 C33 C34 C35 -179.5(7) . . . . ?
F37 C33 C32 C31 179.9(7) . . . . ?
N61 C62 C57 C58 1.1(8) . . . . ?
N61 C62 C57 C56 -179.9(6) . . . . ?
N24 C25 C20 C19 175.8(6) . . . . ?
N24 C25 C20 C21 -0.9(8) . . . . ?
N24 C23 N22 C21 -1.5(9) . . . . ?
F74 C70 C69 C68 -179.5(7) . . . . ?
F74 C70 C71 C72 -178.9(7) . . . . ?
F148 C144 C143 C142 -179.4(7) . . . . ?
F148 C144 C145 C146 -179.1(7) . . . . ?
C119 C120 C121 C122 -1.4(7) . . . . ?
C103 C104 C105 C106 -69.2(7) . . . . ?
C103 C104 C105 C110 115.4(6) . . . . ?
N22 C21 C20 C19 -175.9(6) . . . . ?
N22 C21 C20 C25 0.6(8) . . . . ?
C140 C141 C142 C143 87.2(9) . . . . ?
C140 C141 C142 C147 -95.1(10) . . . . ?
F111 C107 C106 C105 178.1(6) . . . . ?
F111 C107 C108 C109 -177.5(7) . . . . ?
C26 C19 C20 C21 51.8(6) . . . . ?
C26 C19 C20 C25 -124.6(5) . . . . ?
C7 C12 C11 C10 2.4(7) . . . . ?
C7 C8 C9 C10 2.9(7) . . . . ?
C106 C105 C110 C109 1.2(8) . . . . ?
C106 C107 C108 C109 0.2(9) . . . . ?
C63 C56 C57 C58 127.4(5) . . . . ?
C63 C56 C57 C62 -51.6(6) . . . . ?
C105 C110 C109 C108 -0.6(9) . . . . ?
C143 C144 C145 C146 -0.1(8) . . . . ?
C143 C142 C147 C146 1.7(8) . . . . ?
C47 C48 C49 C44 2.2(7) . . . . ?
C47 C46 C45 C44 -1.4(7) . . . . ?
C11 C10 C9 C8 -0.5(8) . . . . ?
C144 C145 C146 C147 -0.6(8) . . . . ?
C142 C147 C146 C145 -0.2(9) . . . . ?
C72 C71 C70 C69 -0.1(9) . . . . ?
C72 C73 C68 C69 3.8(8) . . . . ?
C72 C73 C68 C67 -174.7(7) . . . . ?
C66 C67 C68 C69 83.5(9) . . . . ?
C66 C67 C68 C73 -98.0(9) . . . . ?
C29 C30 C31 C32 -70.2(9) . . . . ?
C29 C30 C31 C36 112.5(8) . . . . ?
C107 C108 C109 C110 -0.1(9) . . . . ?
C34 C35 C36 C31 0.1(9) . . . . ?
C34 C33 C32 C31 -3.6(9) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.506
_oxdiff_exptl_absorpt_empirical_full_min 0.777
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cl11 C113 1 4
Cl11 C115 1 6
F43 C41 1 2
F117 C115 1 1
C113 F117 1 3
C113 Cl1 1 4
C41 F43B 1 2
C115 F117 1 5
C115 Cl1 1 6
C115 F1 1 1
F1 C113 1 3
F1 C115 1 5

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.2950 0.0616 0.0616
2 0.0200 1.2998 0.0569 0.0569
3 0.0200 2.4001 0.0792 0.0792
4 0.0200 2.7787 0.1212 0.1212
5 0.0200 1.2950 0.0616 0.0616
6 0.0200 1.7892 0.0532 0.0532

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Cl42 F43 0.004000 0.028580 0.008093 0.007454
Cl42 C41 0.004000 0.000195 0.004837 0.002137
Cl42 C41 0.004000 0.000195 0.004837 0.002137
Cl42 F43B 0.004000 0.002783 0.005416 0.002298
Cl11 F117 0.004000 0.022642 0.031259 -0.000800
Cl11 C115 0.004000 -0.004685 0.004725 -0.015650
F43 C41 0.004000 -0.001960 -0.003369 0.000259
F117 C115 0.004000 -0.003561 0.004467 -0.006578
C41 F43B 0.004000 0.002049 -0.000432 -0.001874
C115 Cl1 0.004000 0.000719 -0.003914 -0.000462
C115 F1 0.004000 -0.000372 0.001616 0.000235
Cl1 F1 0.004000 0.007620 0.005082 0.003000

