# Supplementary Information (SI) for ChemComm.
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2351138'
loop_
_audit_author_name
_audit_author_address
'Chiara Massera'
;University of Parma
Italy
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C23 H17 F6 N3 O1 S1), 0.5 (H2O)'
_chemical_formula_sum            'C23 H18 F6 N3 O1.50 S'
_chemical_formula_weight         506.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   13.8237(7)
_cell_length_b                   50.8400(10)
_cell_length_c                   12.4078(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8720.2(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2684
_cell_measurement_theta_min      3.477
_cell_measurement_theta_max      74.778

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.021

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35778
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.477
_diffrn_reflns_theta_max         74.778
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             4157
_reflns_number_gt                3509
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     0.849
_reflns_Friedel_fraction_full    0.882

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Apex III (2016)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Mercury CSD 2023.3.1 (Macrae et al., 2006)
;
_computing_publication_material  
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+2.2826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4157
_refine_ls_number_parameters     312
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.69003(7) 0.48835(2) 0.652025 0.0601(2) Uani 1 1 d . . . . .
F1 F 0.4759(2) 0.34140(5) 0.9877(3) 0.0902(9) Uani 1 1 d . . . . .
F2 F 0.4332(3) 0.33054(5) 0.8290(3) 0.1008(11) Uani 1 1 d . . . . .
F3 F 0.5824(2) 0.33581(5) 0.8662(3) 0.0825(8) Uani 1 1 d . . . . .
F4 F 0.7978(2) 0.36553(5) 0.1069(3) 0.0841(8) Uani 1 1 d . . . . .
F5 F 0.7111(2) 0.37362(7) -0.0296(3) 0.1051(11) Uani 1 1 d . . . . .
F6 F 0.8501(2) 0.39158(6) -0.0147(3) 0.0962(10) Uani 1 1 d . . . . .
N1 N 0.5715(2) 0.47094(5) 0.3651(3) 0.0528(7) Uani 1 1 d . . . . .
N2 N 0.5263(2) 0.46553(5) 0.6919(3) 0.0507(7) Uani 1 1 d . . . . .
N3 N 0.6084(4) 0.47715(9) 0.8483(4) 0.0862(13) Uani 1 1 d D . . . .
O1 O 0.7175(2) 0.49065(6) 0.4025(3) 0.0790(9) Uani 1 1 d . . . . .
C1 C 0.6415(3) 0.48076(6) 0.4366(3) 0.0540(8) Uani 1 1 d . . . . .
C2 C 0.6176(3) 0.47804(6) 0.5467(3) 0.0502(8) Uani 1 1 d . . . . .
C3 C 0.5335(2) 0.46643(6) 0.5816(3) 0.0449(7) Uani 1 1 d . . . . .
C4 C 0.4665(3) 0.45669(6) 0.5058(3) 0.0481(7) Uani 1 1 d . . . . .
H4 H 0.408008 0.448662 0.528703 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4874(2) 0.45902(6) 0.3995(3) 0.0500(7) Uani 1 1 d . . . . .
C6 C 0.4193(3) 0.44862(8) 0.3156(4) 0.0649(10) Uani 1 1 d . . . . .
H6A H 0.365320 0.439548 0.350910 0.097 Uiso 1 1 calc R U . . .
H6B H 0.453686 0.436257 0.268685 0.097 Uiso 1 1 calc R U . . .
H6C H 0.394242 0.463252 0.272400 0.097 Uiso 1 1 calc R U . . .
C7 C 0.6054(3) 0.47635(7) 0.7464(3) 0.0587(9) Uani 1 1 d . . . . .
C8 C 0.4460(3) 0.45405(6) 0.7518(3) 0.0546(8) Uani 1 1 d . . . . .
H8A H 0.387356 0.454386 0.706050 0.066 Uiso 1 1 calc R U . . .
H8B H 0.433020 0.465021 0.816146 0.066 Uiso 1 1 calc R U . . .
C9 C 0.4647(3) 0.42586(6) 0.7879(3) 0.0494(8) Uani 1 1 d . . . . .
C10 C 0.4599(3) 0.41921(7) 0.8948(4) 0.0589(9) Uani 1 1 d . . . . .
H10 H 0.448892 0.432513 0.947194 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4710(3) 0.39319(7) 0.9277(4) 0.0625(9) Uani 1 1 d . . . . .
H11 H 0.468523 0.388862 1.002093 0.075 Uiso 1 1 calc R U . . .
C12 C 0.4855(3) 0.37388(7) 0.8526(3) 0.0531(8) Uani 1 1 d . . . . .
C13 C 0.4920(3) 0.38041(7) 0.7454(4) 0.0576(8) Uani 1 1 d . . . . .
H13 H 0.503577 0.367055 0.693456 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4819(3) 0.40634(7) 0.7124(3) 0.0574(9) Uani 1 1 d . . . . .
H14 H 0.486683 0.410699 0.638152 0.069 Uiso 1 1 calc R U . . .
C15 C 0.4944(3) 0.34551(7) 0.8844(4) 0.0637(10) Uani 1 1 d . . . . .
C16 C 0.5936(4) 0.47389(7) 0.2499(4) 0.0631(10) Uani 1 1 d . . . . .
H16A H 0.636573 0.489290 0.240485 0.076 Uiso 1 1 calc R U . . .
H16B H 0.532727 0.477548 0.210670 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6416(3) 0.45007(7) 0.1999(3) 0.0522(8) Uani 1 1 d . . . . .
C18 C 0.6879(3) 0.43092(7) 0.2589(3) 0.0548(8) Uani 1 1 d . . . . .
H18 H 0.691195 0.432385 0.335191 0.066 Uiso 1 1 calc R U . . .
C19 C 0.7297(3) 0.40953(7) 0.2079(3) 0.0552(9) Uani 1 1 d . . . . .
H19 H 0.760404 0.396160 0.249030 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7267(3) 0.40771(7) 0.0974(3) 0.0547(8) Uani 1 1 d . . . . .
C21 C 0.6828(3) 0.42717(9) 0.0379(4) 0.0687(11) Uani 1 1 d . . . . .
H21 H 0.681784 0.425992 -0.038535 0.082 Uiso 1 1 calc R U . . .
C22 C 0.6407(4) 0.44822(9) 0.0881(4) 0.0684(11) Uani 1 1 d . . . . .
H22 H 0.610756 0.461618 0.046438 0.082 Uiso 1 1 calc R U . . .
C23 C 0.7707(3) 0.38462(9) 0.0407(4) 0.0659(10) Uani 1 1 d . . . . .
H3N H 0.6628(19) 0.4839(10) 0.864(4) 0.079(15) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.728(4) . ?
S1 C7 1.764(4) . ?
F1 C15 1.324(6) . ?
F2 C15 1.329(5) . ?
F3 C15 1.331(5) . ?
F4 C23 1.326(6) . ?
F5 C23 1.324(5) . ?
F6 C23 1.342(6) . ?
N1 C5 1.379(5) . ?
N1 C1 1.406(5) . ?
N1 C16 1.468(5) . ?
N2 C3 1.373(5) . ?
N2 C7 1.398(5) . ?
N2 C8 1.458(5) . ?
N3 C7 1.265(6) . ?
N3 H3N 0.848(7) . ?
O1 C1 1.239(5) . ?
C1 C2 1.412(6) . ?
C2 C3 1.373(5) . ?
C3 C4 1.410(5) . ?
C4 C5 1.355(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.500(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.523(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.370(6) . ?
C9 C14 1.386(5) . ?
C10 C11 1.393(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(6) . ?
C12 C15 1.500(5) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.514(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.376(5) . ?
C17 C22 1.390(6) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(6) . ?
C20 C23 1.498(6) . ?
C21 C22 1.369(6) . ?
C21 H21 0.9500 . ?
C22 H22 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
C2 S1 C7 90.73(17) . . ?
C5 N1 C1 122.8(3) . . ?
C5 N1 C16 121.5(3) . . ?
C1 N1 C16 115.8(3) . . ?
C3 N2 C7 114.3(3) . . ?
C3 N2 C8 125.3(3) . . ?
C7 N2 C8 120.4(3) . . ?
C7 N3 H3N 106(4) . . ?
O1 C1 N1 120.9(4) . . ?
O1 C1 C2 124.7(4) . . ?
N1 C1 C2 114.5(3) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 S1 112.5(3) . . ?
C1 C2 S1 124.5(3) . . ?
N2 C3 C2 113.0(3) . . ?
N2 C3 C4 127.3(3) . . ?
C2 C3 C4 119.7(3) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 N1 121.3(3) . . ?
C4 C5 C6 120.7(3) . . ?
N1 C5 C6 118.0(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N2 121.4(4) . . ?
N3 C7 S1 129.1(4) . . ?
N2 C7 S1 109.5(3) . . ?
N2 C8 C9 113.4(3) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C14 119.1(3) . . ?
C10 C9 C8 120.6(3) . . ?
C14 C9 C8 120.3(3) . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 C15 121.6(4) . . ?
C13 C12 C15 118.7(4) . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 119.9(4) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
F1 C15 F2 106.7(3) . . ?
F1 C15 F3 106.4(3) . . ?
F2 C15 F3 106.4(4) . . ?
F1 C15 C12 113.0(4) . . ?
F2 C15 C12 111.3(3) . . ?
F3 C15 C12 112.7(3) . . ?
N1 C16 C17 114.1(3) . . ?
N1 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C22 119.2(4) . . ?
C18 C17 C16 123.4(4) . . ?
C22 C17 C16 117.3(4) . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 C23 120.6(4) . . ?
C21 C20 C23 119.4(4) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
F5 C23 F4 106.0(4) . . ?
F5 C23 F6 106.5(4) . . ?
F4 C23 F6 106.2(3) . . ?
F5 C23 C20 112.8(4) . . ?
F4 C23 C20 113.4(4) . . ?
F6 C23 C20 111.5(4) . . ?

_refine_diff_density_max         0.156
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.034



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/hexane'
####################################################################### 
# 
# 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_17
_database_code_depnum_ccdc_archive 'CCDC 2351139'
loop_
_audit_author_name
_audit_author_address
'Chiara Massera'
;University of Parma
Italy
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C46 H32 N6 O2 S4 F12), 2.5 (CHCl3)'
_chemical_formula_sum            'C48.50 H34.50 Cl7.50 F12 N6 O2 S4'
_chemical_formula_weight         1355.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9640(7)
_cell_length_b                   14.7925(9)
_cell_length_c                   19.0470(9)
_cell_angle_alpha                79.382(2)
_cell_angle_beta                 87.727(2)
_cell_angle_gamma                73.299(2)
_cell_volume                     2907.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2901
_cell_measurement_theta_min      2.360
_cell_measurement_theta_max      72.671

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    5.412

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4659
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106552
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.360
_diffrn_reflns_theta_max         72.671
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11517
_reflns_number_gt                10602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex III (2016)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Mercury CSD 2023.3.1 (Macrae et al., 2006)
;
_computing_publication_material  
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3806P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11517
_refine_ls_number_parameters     769
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_ref         0.3750
_refine_ls_wR_factor_gt          0.3598
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.29885(6) 0.56299(5) 0.53681(4) 0.0443(3) Uani 1 1 d . . . . .
S2A S 0.34629(7) 0.50222(6) 0.69858(4) 0.0479(3) Uani 1 1 d . . . . .
N1A N 0.3597(3) 0.67218(19) 0.33222(13) 0.0471(6) Uani 1 1 d . . . . .
N2A N 0.4960(2) 0.62655(19) 0.53700(13) 0.0429(5) Uani 1 1 d . . . . .
N3A N 0.4482(2) 0.55858(19) 0.65145(13) 0.0450(5) Uani 1 1 d . . . . .
O1A O 0.2116(2) 0.59369(19) 0.37624(14) 0.0578(6) Uani 1 1 d . . . . .
C1A C 0.3004(3) 0.6252(2) 0.38822(17) 0.0472(7) Uani 1 1 d . . . . .
C2A C 0.3510(3) 0.6171(2) 0.45672(15) 0.0440(6) Uani 1 1 d . . . . .
C3A C 0.4557(3) 0.6480(2) 0.46670(15) 0.0413(6) Uani 1 1 d . . . . .
C4A C 0.5097(3) 0.6951(2) 0.40879(16) 0.0472(7) Uani 1 1 d . . . . .
H4A H 0.579347 0.718732 0.416012 0.057 Uiso 1 1 calc R U . . .
C5A C 0.4609(3) 0.7069(2) 0.34146(16) 0.0465(6) Uani 1 1 d . . . . .
C6A C 0.5152(4) 0.7574(3) 0.27798(19) 0.0603(8) Uani 1 1 d . . . . .
H6AA H 0.588438 0.774902 0.293140 0.090 Uiso 1 1 calc R U . . .
H6AB H 0.450111 0.815566 0.256212 0.090 Uiso 1 1 calc R U . . .
H6AC H 0.542599 0.714841 0.243007 0.090 Uiso 1 1 calc R U . . .
C7A C 0.3095(4) 0.6786(3) 0.26051(17) 0.0557(8) Uani 1 1 d . . . . .
H7AA H 0.290895 0.617570 0.258094 0.067 Uiso 1 1 calc R U . . .
H7AB H 0.376288 0.685826 0.225176 0.067 Uiso 1 1 calc R U . . .
C8A C 0.1912(3) 0.7599(2) 0.23970(17) 0.0510(7) Uani 1 1 d . . . . .
C9A C 0.1679(4) 0.8467(3) 0.2641(2) 0.0674(10) Uani 1 1 d . . . . .
H9A H 0.223725 0.853543 0.298370 0.081 Uiso 1 1 calc R U . . .
C10A C 0.0643(5) 0.9221(4) 0.2385(3) 0.0855(14) Uani 1 1 d . . . . .
H10A H 0.048936 0.981123 0.255018 0.103 Uiso 1 1 calc R U . . .
C11A C -0.0167(6) 0.9126(4) 0.1894(4) 0.0975(18) Uani 1 1 d . . . . .
C12A C 0.0033(5) 0.8273(5) 0.1660(4) 0.0985(18) Uani 1 1 d . . . . .
H12A H -0.053614 0.820980 0.132049 0.118 Uiso 1 1 calc R U . . .
C13A C 0.1060(4) 0.7507(3) 0.1916(3) 0.0699(10) Uani 1 1 d . . . . .
H13A H 0.118533 0.691222 0.176244 0.084 Uiso 1 1 calc R U . . .
C14A C -0.1330(7) 0.9928(5) 0.1657(5) 0.154(5) Uani 1 1 d D . . . .
F1A F -0.2051(9) 0.9752(9) 0.1192(7) 0.172(4) Uani 0.65 1 d . . P A 2
F2A F -0.1129(9) 1.0766(6) 0.1551(7) 0.222(7) Uani 0.65 1 d D . P A 2
F3A F -0.2069(9) 1.0198(7) 0.2183(5) 0.162(4) Uani 0.65 1 d D . P A 2
F2A' F -0.1108(19) 1.0408(17) 0.1004(9) 0.200(10) Uani 0.35 1 d D . P A 1
F1A' F -0.2414(10) 0.9647(10) 0.1748(8) 0.148(4) Uani 0.35 1 d D . P A 1
F3A' F -0.1700(16) 1.0668(9) 0.1967(10) 0.167(3) Uani 0.35 1 d D . P A 1
C15A C 0.4233(3) 0.5814(2) 0.58419(15) 0.0410(6) Uani 1 1 d . . . . .
C16A C 0.6084(3) 0.6461(2) 0.56103(16) 0.0453(6) Uani 1 1 d . . . . .
H16A H 0.674948 0.635535 0.524336 0.054 Uiso 1 1 calc R U . . .
H16B H 0.641752 0.600274 0.605440 0.054 Uiso 1 1 calc R U . . .
C17A C 0.5825(3) 0.7471(2) 0.57501(16) 0.0485(7) Uani 1 1 d . . . . .
C18A C 0.4617(4) 0.8029(3) 0.5879(2) 0.0613(8) Uani 1 1 d . . . . .
H18A H 0.390517 0.779128 0.585522 0.074 Uiso 1 1 calc R U . . .
C19A C 0.4439(6) 0.8934(3) 0.6043(2) 0.0766(8) Uani 1 1 d . . . . .
H19A H 0.360689 0.931047 0.613189 0.092 Uiso 1 1 calc R U . . .
C20A C 0.5448(6) 0.9284(3) 0.6076(3) 0.0809(9) Uani 1 1 d . . . . .
C21A C 0.6644(6) 0.8752(4) 0.5958(3) 0.0925(13) Uani 1 1 d . . . . .
H21A H 0.734626 0.899419 0.599952 0.111 Uiso 1 1 calc R U . . .
C22A C 0.6846(4) 0.7850(3) 0.5775(3) 0.0717(11) Uani 1 1 d . . . . .
H22A H 0.767955 0.749357 0.566739 0.086 Uiso 1 1 calc R U . . .
C23A C 0.5231(6) 1.0244(4) 0.6280(3) 0.1087(16) Uani 1 1 d D . . . .
F4A F 0.4594(11) 1.0950(7) 0.5809(6) 0.1204(19) Uani 0.6 1 d D . P B 2
F5A F 0.6265(10) 1.0338(9) 0.6574(6) 0.1318(17) Uani 0.6 1 d . . P B 2
F6A F 0.4411(6) 1.0389(5) 0.6848(4) 0.1090(18) Uani 0.6 1 d D . P B 2
F4A' F 0.5932(14) 1.0721(8) 0.5818(8) 0.148(5) Uani 0.4 1 d D . P B 1
F5A' F 0.4165(10) 1.0862(11) 0.6034(10) 0.137(6) Uani 0.4 1 d D . P B 1
F6A' F 0.5870(12) 1.0249(9) 0.6836(5) 0.120(3) Uani 0.4 1 d D . P B 1
S1B S 0.30236(6) 0.51246(5) 0.95539(3) 0.0396(3) Uani 1 1 d . . . . .
S2B S 0.33826(8) 0.54034(5) 0.79421(4) 0.0499(3) Uani 1 1 d . . . . .
N1B N 0.3694(3) 0.39286(19) 1.16328(13) 0.0449(6) Uani 1 1 d . . . . .
N2B N 0.5065(2) 0.36819(18) 0.96172(13) 0.0406(5) Uani 1 1 d . . . . .
N3B N 0.4488(3) 0.44696(18) 0.84480(13) 0.0446(5) Uani 1 1 d . . . . .
O1B O 0.2121(2) 0.52874(16) 1.11182(12) 0.0501(5) Uani 1 1 d . . . . .
C1B C 0.3070(3) 0.4607(2) 1.10424(15) 0.0407(6) Uani 1 1 d . . . . .
C2B C 0.3612(3) 0.44258(19) 1.03782(14) 0.0377(5) Uani 1 1 d . . . . .
C3B C 0.4674(3) 0.36938(19) 1.03143(14) 0.0377(5) Uani 1 1 d . . . . .
C4B C 0.5265(3) 0.3034(2) 1.09269(16) 0.0433(6) Uani 1 1 d . . . . .
H4B H 0.599138 0.251094 1.088529 0.052 Uiso 1 1 calc R U . . .
C5B C 0.4758(3) 0.3173(2) 1.15783(16) 0.0468(6) Uani 1 1 d . . . . .
C6B C 0.5328(4) 0.2489(3) 1.22446(18) 0.0604(8) Uani 1 1 d . . . . .
H6BA H 0.602576 0.196421 1.211734 0.091 Uiso 1 1 calc R U . . .
H6BB H 0.467419 0.222777 1.249820 0.091 Uiso 1 1 calc R U . . .
H6BC H 0.565729 0.282971 1.255363 0.091 Uiso 1 1 calc R U . . .
C7B C 0.3122(4) 0.4076(3) 1.23311(17) 0.0533(7) Uani 1 1 d . . . . .
H7BA H 0.277568 0.477336 1.232689 0.064 Uiso 1 1 calc R U . . .
H7BB H 0.379355 0.381366 1.270674 0.064 Uiso 1 1 calc R U . . .
C8B C 0.2071(3) 0.3606(2) 1.25145(15) 0.0471(6) Uani 1 1 d . . . . .
C9B C 0.2029(4) 0.2812(3) 1.2234(2) 0.0582(8) Uani 1 1 d . . . . .
H9B H 0.265932 0.256298 1.190805 0.070 Uiso 1 1 calc R U . . .
C10B C 0.1067(4) 0.2385(3) 1.2429(2) 0.0668(9) Uani 1 1 d . . . . .
H10B H 0.102211 0.185689 1.222359 0.080 Uiso 1 1 calc R U . . .
C11B C 0.0181(4) 0.2721(3) 1.2915(3) 0.0695(10) Uani 1 1 d . . . . .
C12B C 0.0215(4) 0.3514(3) 1.3207(3) 0.0760(12) Uani 1 1 d . . . . .
H12B H -0.040985 0.375047 1.353915 0.091 Uiso 1 1 calc R U . . .
C13B C 0.1153(4) 0.3946(3) 1.3010(2) 0.0614(8) Uani 1 1 d . . . . .
H13B H 0.118399 0.448176 1.320987 0.074 Uiso 1 1 calc R U . . .
C14B C -0.0808(4) 0.2220(4) 1.3127(3) 0.106(2) Uani 1 1 d D . . . .
C15B C 0.4277(3) 0.43902(19) 0.91195(15) 0.0392(6) Uani 1 1 d . . . . .
C16B C 0.6244(3) 0.3024(2) 0.94179(16) 0.0421(6) Uani 1 1 d . . . . .
H16C H 0.689630 0.291248 0.979349 0.051 Uiso 1 1 calc R U . . .
H16D H 0.655161 0.333593 0.896853 0.051 Uiso 1 1 calc R U . . .
C17B C 0.6120(3) 0.2070(2) 0.93155(15) 0.0424(6) Uani 1 1 d . . . . .
C18B C 0.4968(3) 0.1955(2) 0.9146(2) 0.0537(7) Uani 1 1 d . . . . .
H18B H 0.421676 0.247814 0.911466 0.064 Uiso 1 1 calc R U . . .
C19B C 0.4909(4) 0.1062(3) 0.9021(2) 0.0614(8) Uani 1 1 d . . . . .
H19B H 0.411773 0.098002 0.890536 0.074 Uiso 1 1 calc R U . . .
C20B C 0.5999(4) 0.0310(3) 0.9066(2) 0.0615(9) Uani 1 1 d . . . . .
C21B C 0.7138(4) 0.0420(3) 0.9231(3) 0.0765(12) Uani 1 1 d . . . . .
H21B H 0.789016 -0.010151 0.925205 0.092 Uiso 1 1 calc R U . . .
C22B C 0.7202(4) 0.1287(3) 0.9368(3) 0.0699(11) Uani 1 1 d . . . . .
H22B H 0.799513 0.135162 0.950046 0.084 Uiso 1 1 calc R U . . .
C23B C 0.5977(5) -0.0639(3) 0.8903(2) 0.0775(12) Uani 1 1 d D . . . .
F1B F -0.1906(6) 0.2499(6) 1.2816(6) 0.0975(7) Uani 0.412(6) 1 d D . P C 2
F2B F -0.1409(8) 0.2436(7) 1.3749(5) 0.0975(7) Uani 0.412(6) 1 d D . P C 2
F3B F -0.0234(9) 0.1297(5) 1.3409(6) 0.0975(7) Uani 0.412(6) 1 d D . P C 2
F1B' F -0.1509(5) 0.2300(5) 1.2520(3) 0.0975(7) Uani 0.588(6) 1 d D . P C 1
F2B' F -0.1829(5) 0.2667(4) 1.3411(5) 0.0975(7) Uani 0.588(6) 1 d D . P C 1
F3B' F -0.0498(7) 0.1303(5) 1.3224(5) 0.0975(7) Uani 0.588(6) 1 d . . P C 1
F4B F 0.4771(10) -0.0804(5) 0.9172(5) 0.1000(10) Uani 0.521(7) 1 d . . P D 2
F5B F 0.6718(11) -0.1418(5) 0.9182(5) 0.1000(10) Uani 0.521(7) 1 d . . P D 2
F6B F 0.5824(10) -0.0651(4) 0.8222(4) 0.1000(10) Uani 0.521(7) 1 d . . P D 2
F6B' F 0.6593(10) -0.0778(5) 0.8292(4) 0.1000(10) Uani 0.479(7) 1 d D . P D 1
F5B' F 0.6667(11) -0.1338(5) 0.9411(4) 0.1000(10) Uani 0.479(7) 1 d D . P D 1
F4B' F 0.4869(11) -0.0753(5) 0.8841(5) 0.1000(10) Uani 0.479(7) 1 d . . P D 1
C1S C 0.0173(4) 0.3421(3) 0.9888(3) 0.0764(12) Uani 1 1 d . . . . .
H1S H -0.057641 0.391028 0.962988 0.092 Uiso 1 1 calc R U . . .
Cl1S Cl -0.02835(17) 0.23801(12) 1.02161(14) 0.1230(7) Uani 1 1 d . . . . .
Cl2S Cl 0.05846(13) 0.38880(12) 1.05939(8) 0.0931(4) Uani 1 1 d . . . . .
Cl3S Cl 0.14283(16) 0.32244(17) 0.92839(14) 0.1272(8) Uani 1 1 d . . . . .
C2S C 0.9214(7) 0.6665(6) 0.3370(8) 0.091(3) Uani 0.622(5) 1 d . . P E 2
H2S H 1.014248 0.661691 0.336401 0.109 Uiso 0.622(5) 1 calc R U P E 2
Cl4S Cl 0.8821(2) 0.6285(2) 0.2609(2) 0.1192(13) Uani 0.622(5) 1 d . . P E 2
Cl5S Cl 0.8339(3) 0.7857(3) 0.3357(5) 0.150(2) Uani 0.622(5) 1 d . . P E 2
Cl6S Cl 0.8896(4) 0.5890(3) 0.4126(3) 0.1475(19) Uani 0.622(5) 1 d . . P E 2
C3S C 0.9397(13) 0.6745(16) 0.3879(11) 0.100(5) Uani 0.378(5) 1 d . . P E 1
H3S H 1.026238 0.679958 0.373291 0.120 Uiso 0.378(5) 1 calc R U P E 1
Cl7S Cl 0.9403(5) 0.5943(6) 0.4742(4) 0.147(3) Uani 0.378(5) 1 d . . P E 1
Cl8S Cl 0.8319(10) 0.7822(8) 0.3911(8) 0.168(4) Uani 0.378(5) 1 d . . P E 1
Cl9S Cl 0.8725(6) 0.6196(5) 0.3296(4) 0.1247(17) Uani 0.378(5) 1 d . . P E 1


_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
S1A C2A 1.743(3) . ?
S1A C15A 1.776(3) . ?
S2A N3A 1.712(3) . ?
S2A S2B 1.9953(10) . ?
N1A C5A 1.379(5) . ?
N1A C1A 1.406(5) . ?
N1A C7A 1.470(4) . ?
N2A C15A 1.385(4) . ?
N2A C3A 1.378(4) . ?
N2A C16A 1.453(4) . ?
N3A C15A 1.283(4) . ?
O1A C1A 1.239(4) . ?
C1A C2A 1.410(4) . ?
C2A C3A 1.383(4) . ?
C3A C4A 1.399(4) . ?
C4A C5A 1.371(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.497(5) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C8A 1.502(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C13A 1.383(5) . ?
C8A C9A 1.397(5) . ?
C9A C10A 1.374(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.367(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.372(9) . ?
C11A C14A 1.489(8) . ?
C12A C13A 1.377(7) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A F1A 1.319(13) . ?
C14A F3A' 1.293(5) . ?
C14A F2A 1.299(5) . ?
C14A F3A 1.309(5) . ?
C14A F1A' 1.362(5) . ?
C14A F2A' 1.365(5) . ?
C16A C17A 1.510(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C18A 1.384(5) . ?
C17A C22A 1.394(5) . ?
C18A C19A 1.387(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.357(8) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.356(9) . ?
C20A C23A 1.492(7) . ?
C21A C22A 1.395(8) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A F5A 1.337(11) . ?
C23A F4A 1.291(5) . ?
C23A F6A' 1.294(5) . ?
C23A F5A' 1.300(5) . ?
C23A F4A' 1.374(5) . ?
C23A F6A 1.387(5) . ?
S1B C2B 1.746(3) . ?
S1B C15B 1.771(3) . ?
S2B N3B 1.716(3) . ?
N1B C5B 1.380(4) . ?
N1B C1B 1.411(4) . ?
N1B C7B 1.474(4) . ?
N2B C3B 1.380(4) . ?
N2B C15B 1.386(4) . ?
N2B C16B 1.461(4) . ?
N3B C15B 1.281(4) . ?
O1B C1B 1.247(4) . ?
C1B C2B 1.414(4) . ?
C2B C3B 1.362(4) . ?
C3B C4B 1.418(4) . ?
C4B C5B 1.365(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.500(4) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B C8B 1.508(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C9B 1.390(5) . ?
C8B C13B 1.401(5) . ?
C9B C10B 1.383(5) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.368(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.397(7) . ?
C11B C14B 1.485(6) . ?
C12B C13B 1.367(6) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B F3B' 1.279(10) . ?
C14B F1B 1.285(5) . ?
C14B F2B' 1.282(4) . ?
C14B F3B 1.345(5) . ?
C14B F2B 1.378(5) . ?
C14B F1B' 1.381(5) . ?
C16B C17B 1.504(4) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C18B 1.380(4) . ?
C17B C22B 1.392(5) . ?
C18B C19B 1.403(5) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.372(6) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.362(7) . ?
C20B C23B 1.500(5) . ?
C21B C22B 1.376(6) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23B F5B 1.242(10) . ?
C23B F4B' 1.286(12) . ?
C23B F6B 1.317(9) . ?
C23B F6B' 1.340(5) . ?
C23B F5B' 1.348(5) . ?
C23B F4B 1.468(12) . ?
C1S Cl3S 1.752(6) . ?
C1S Cl2S 1.749(5) . ?
C1S Cl1S 1.754(5) . ?
C1S H1S 1.0000 . ?
C2S Cl6S 1.758(12) . ?
C2S Cl5S 1.744(9) . ?
C2S Cl4S 1.759(15) . ?
C2S H2S 1.0000 . ?
C3S Cl8S 1.70(2) . ?
C3S Cl9S 1.78(3) . ?
C3S Cl7S 1.84(2) . ?
C3S H3S 1.0000 . ?

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
C2A S1A C15A 90.45(14) . . ?
N3A S2A S2B 104.11(9) . . ?
C5A N1A C1A 124.2(3) . . ?
C5A N1A C7A 121.0(3) . . ?
C1A N1A C7A 114.8(3) . . ?
C15A N2A C3A 115.0(2) . . ?
C15A N2A C16A 121.3(2) . . ?
C3A N2A C16A 123.6(2) . . ?
C15A N3A S2A 113.3(2) . . ?
O1A C1A N1A 121.0(3) . . ?
O1A C1A C2A 124.4(3) . . ?
N1A C1A C2A 114.5(3) . . ?
C3A C2A C1A 122.0(3) . . ?
C3A C2A S1A 112.1(2) . . ?
C1A C2A S1A 125.8(3) . . ?
C2A C3A N2A 112.7(3) . . ?
C2A C3A C4A 120.5(3) . . ?
N2A C3A C4A 126.7(3) . . ?
C5A C4A C3A 119.2(3) . . ?
C5A C4A H4A 120.4 . . ?
C3A C4A H4A 120.4 . . ?
C4A C5A N1A 119.4(3) . . ?
C4A C5A C6A 121.0(3) . . ?
N1A C5A C6A 119.5(3) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N1A C7A C8A 114.5(3) . . ?
N1A C7A H7AA 108.6 . . ?
C8A C7A H7AA 108.6 . . ?
N1A C7A H7AB 108.6 . . ?
C8A C7A H7AB 108.6 . . ?
H7AA C7A H7AB 107.6 . . ?
C13A C8A C9A 118.8(4) . . ?
C13A C8A C7A 119.0(3) . . ?
C9A C8A C7A 122.0(3) . . ?
C10A C9A C8A 120.0(4) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C11A C10A C9A 120.4(5) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C12A C11A C10A 120.4(5) . . ?
C12A C11A C14A 119.7(5) . . ?
C10A C11A C14A 119.7(6) . . ?
C11A C12A C13A 119.9(5) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C12A C13A C8A 120.5(4) . . ?
C12A C13A H13A 119.8 . . ?
C8A C13A H13A 119.8 . . ?
F1A C14A F2A 118.3(10) . . ?
F1A C14A F3A 106.8(10) . . ?
F2A C14A F3A 87.3(4) . . ?
F3A' C14A F1A' 97.8(5) . . ?
F3A' C14A F2A' 96.8(14) . . ?
F1A' C14A F2A' 118.7(14) . . ?
F1A C14A C11A 114.4(7) . . ?
F3A' C14A C11A 122.2(10) . . ?
F2A C14A C11A 113.1(7) . . ?
F3A C14A C11A 113.6(7) . . ?
F1A' C14A C11A 112.5(8) . . ?
F2A' C14A C11A 108.5(8) . . ?
N3A C15A N2A 121.9(3) . . ?
N3A C15A S1A 128.4(2) . . ?
N2A C15A S1A 109.69(19) . . ?
N2A C16A C17A 113.0(3) . . ?
N2A C16A H16A 109.0 . . ?
C17A C16A H16A 109.0 . . ?
N2A C16A H16B 109.0 . . ?
C17A C16A H16B 109.0 . . ?
H16A C16A H16B 107.8 . . ?
C18A C17A C22A 118.3(4) . . ?
C18A C17A C16A 122.7(3) . . ?
C22A C17A C16A 118.9(3) . . ?
C19A C18A C17A 120.5(4) . . ?
C19A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C20A C19A C18A 120.4(5) . . ?
C20A C19A H19A 119.8 . . ?
C18A C19A H19A 119.8 . . ?
C21A C20A C19A 120.5(4) . . ?
C21A C20A C23A 120.3(5) . . ?
C19A C20A C23A 119.1(5) . . ?
C20A C21A C22A 120.3(4) . . ?
C20A C21A H21A 119.9 . . ?
C22A C21A H21A 119.9 . . ?
C21A C22A C17A 119.9(5) . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
F5A C23A F4A 117.9(9) . . ?
F6A' C23A F5A' 126.9(12) . . ?
F6A' C23A F4A' 93.2(11) . . ?
F5A' C23A F4A' 92.0(10) . . ?
F5A C23A F6A 98.4(6) . . ?
F4A C23A F6A 98.2(8) . . ?
F5A C23A C20A 112.6(7) . . ?
F4A C23A C20A 114.0(7) . . ?
F6A' C23A C20A 115.0(7) . . ?
F5A' C23A C20A 113.8(11) . . ?
F4A' C23A C20A 106.5(7) . . ?
F6A C23A C20A 113.7(5) . . ?
C2B S1B C15B 89.84(13) . . ?
N3B S2B S2A 103.88(9) . . ?
C5B N1B C1B 123.8(2) . . ?
C5B N1B C7B 121.2(3) . . ?
C1B N1B C7B 115.0(3) . . ?
C3B N2B C15B 114.1(2) . . ?
C3B N2B C16B 123.5(2) . . ?
C15B N2B C16B 122.3(2) . . ?
C15B N3B S2B 113.4(2) . . ?
O1B C1B N1B 121.6(3) . . ?
O1B C1B C2B 124.7(3) . . ?
N1B C1B C2B 113.6(3) . . ?
C3B C2B C1B 123.3(3) . . ?
C3B C2B S1B 112.5(2) . . ?
C1B C2B S1B 124.1(2) . . ?
C2B C3B N2B 113.2(2) . . ?
C2B C3B C4B 120.5(3) . . ?
N2B C3B C4B 126.2(3) . . ?
C5B C4B C3B 118.0(3) . . ?
C5B C4B H4B 121.0 . . ?
C3B C4B H4B 121.0 . . ?
C4B C5B N1B 120.6(3) . . ?
C4B C5B C6B 120.4(3) . . ?
N1B C5B C6B 118.9(3) . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N1B C7B C8B 112.9(2) . . ?
N1B C7B H7BA 109.0 . . ?
C8B C7B H7BA 109.0 . . ?
N1B C7B H7BB 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
C9B C8B C13B 119.2(3) . . ?
C9B C8B C7B 121.6(3) . . ?
C13B C8B C7B 119.1(3) . . ?
C10B C9B C8B 119.9(4) . . ?
C10B C9B H9B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C11B C10B C9B 120.3(4) . . ?
C11B C10B H10B 119.9 . . ?
C9B C10B H10B 119.9 . . ?
C10B C11B C12B 120.5(4) . . ?
C10B C11B C14B 118.4(4) . . ?
C12B C11B C14B 121.1(4) . . ?
C13B C12B C11B 119.5(4) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C12B C13B C8B 120.5(4) . . ?
C12B C13B H13B 119.7 . . ?
C8B C13B H13B 119.7 . . ?
F3B' C14B F2B' 118.8(6) . . ?
F1B C14B F3B 123.1(7) . . ?
F1B C14B F2B 88.4(7) . . ?
F3B C14B F2B 94.6(8) . . ?
F3B' C14B F1B' 91.7(6) . . ?
F2B' C14B F1B' 88.9(5) . . ?
F3B' C14B C11B 119.4(4) . . ?
F1B C14B C11B 121.9(6) . . ?
F2B' C14B C11B 118.5(5) . . ?
F3B C14B C11B 109.0(5) . . ?
F2B C14B C11B 112.9(5) . . ?
F1B' C14B C11B 107.3(5) . . ?
N3B C15B N2B 122.1(3) . . ?
N3B C15B S1B 127.6(2) . . ?
N2B C15B S1B 110.27(19) . . ?
N2B C16B C17B 114.5(2) . . ?
N2B C16B H16C 108.6 . . ?
C17B C16B H16C 108.6 . . ?
N2B C16B H16D 108.6 . . ?
C17B C16B H16D 108.6 . . ?
H16C C16B H16D 107.6 . . ?
C18B C17B C22B 118.8(3) . . ?
C18B C17B C16B 121.9(3) . . ?
C22B C17B C16B 119.3(3) . . ?
C17B C18B C19B 119.9(3) . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C20B C19B C18B 119.8(4) . . ?
C20B C19B H19B 120.1 . . ?
C18B C19B H19B 120.1 . . ?
C21B C20B C19B 120.6(4) . . ?
C21B C20B C23B 118.3(4) . . ?
C19B C20B C23B 121.0(4) . . ?
C20B C21B C22B 120.1(4) . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C21B C22B C17B 120.9(4) . . ?
C21B C22B H22B 119.6 . . ?
C17B C22B H22B 119.6 . . ?
F5B C23B F6B 108.8(5) . . ?
F4B' C23B F6B' 107.5(6) . . ?
F4B' C23B F5B' 109.9(8) . . ?
F6B' C23B F5B' 105.1(7) . . ?
F5B C23B F4B 99.0(7) . . ?
F6B C23B F4B 98.9(6) . . ?
F5B C23B C20B 123.6(6) . . ?
F4B' C23B C20B 116.1(5) . . ?
F6B C23B C20B 115.1(4) . . ?
F6B' C23B C20B 109.4(4) . . ?
F5B' C23B C20B 108.3(5) . . ?
F4B C23B C20B 107.1(4) . . ?
Cl3S C1S Cl2S 110.2(2) . . ?
Cl3S C1S Cl1S 112.5(3) . . ?
Cl2S C1S Cl1S 110.3(3) . . ?
Cl3S C1S H1S 107.9 . . ?
Cl2S C1S H1S 107.9 . . ?
Cl1S C1S H1S 107.9 . . ?
Cl6S C2S Cl5S 112.3(7) . . ?
Cl6S C2S Cl4S 107.7(5) . . ?
Cl5S C2S Cl4S 109.4(7) . . ?
Cl6S C2S H2S 109.1 . . ?
Cl5S C2S H2S 109.1 . . ?
Cl4S C2S H2S 109.1 . . ?
Cl8S C3S Cl9S 106.1(11) . . ?
Cl8S C3S Cl7S 108.6(10) . . ?
Cl9S C3S Cl7S 101.8(12) . . ?
Cl8S C3S H3S 113.2 . . ?
Cl9S C3S H3S 113.2 . . ?
Cl7S C3S H3S 113.2 . . ?

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
S2B S2A N3A C15A -149.3(2) . . . . ?
C5A N1A C1A O1A -178.4(3) . . . . ?
C7A N1A C1A O1A -1.0(4) . . . . ?
C5A N1A C1A C2A 1.2(4) . . . . ?
C7A N1A C1A C2A 178.5(3) . . . . ?
O1A C1A C2A C3A 175.7(3) . . . . ?
N1A C1A C2A C3A -3.9(4) . . . . ?
O1A C1A C2A S1A -0.4(5) . . . . ?
N1A C1A C2A S1A -180.0(2) . . . . ?
C15A S1A C2A C3A -0.8(2) . . . . ?
C15A S1A C2A C1A 175.7(3) . . . . ?
C1A C2A C3A N2A -175.0(3) . . . . ?
S1A C2A C3A N2A 1.6(3) . . . . ?
C1A C2A C3A C4A 4.8(4) . . . . ?
S1A C2A C3A C4A -178.6(2) . . . . ?
C15A N2A C3A C2A -1.8(4) . . . . ?
C16A N2A C3A C2A 176.3(3) . . . . ?
C15A N2A C3A C4A 178.4(3) . . . . ?
C16A N2A C3A C4A -3.5(5) . . . . ?
C2A C3A C4A C5A -2.7(4) . . . . ?
N2A C3A C4A C5A 177.1(3) . . . . ?
C3A C4A C5A N1A 0.1(4) . . . . ?
C3A C4A C5A C6A 179.6(3) . . . . ?
C1A N1A C5A C4A 0.7(4) . . . . ?
C7A N1A C5A C4A -176.5(3) . . . . ?
C1A N1A C5A C6A -178.9(3) . . . . ?
C7A N1A C5A C6A 3.9(4) . . . . ?
C5A N1A C7A C8A -100.1(4) . . . . ?
C1A N1A C7A C8A 82.5(4) . . . . ?
N1A C7A C8A C13A -151.9(4) . . . . ?
N1A C7A C8A C9A 31.9(5) . . . . ?
C13A C8A C9A C10A -2.2(7) . . . . ?
C7A C8A C9A C10A 174.0(5) . . . . ?
C8A C9A C10A C11A 0.3(9) . . . . ?
C9A C10A C11A C12A 1.0(11) . . . . ?
C9A C10A C11A C14A 176.1(7) . . . . ?
C10A C11A C12A C13A -0.4(12) . . . . ?
C14A C11A C12A C13A -175.4(7) . . . . ?
C11A C12A C13A C8A -1.6(10) . . . . ?
C9A C8A C13A C12A 2.8(7) . . . . ?
C7A C8A C13A C12A -173.5(5) . . . . ?
C12A C11A C14A F1A -3.9(13) . . . . ?
C10A C11A C14A F1A -179.0(9) . . . . ?
C12A C11A C14A F3A' 165.7(12) . . . . ?
C10A C11A C14A F3A' -9.4(14) . . . . ?
C12A C11A C14A F2A -143.3(9) . . . . ?
C10A C11A C14A F2A 41.6(12) . . . . ?
C12A C11A C14A F3A 119.1(10) . . . . ?
C10A C11A C14A F3A -56.0(11) . . . . ?
C12A C11A C14A F1A' 50.1(12) . . . . ?
C10A C11A C14A F1A' -125.0(10) . . . . ?
C12A C11A C14A F2A' -83.3(17) . . . . ?
C10A C11A C14A F2A' 101.6(17) . . . . ?
S2A N3A C15A N2A -179.3(2) . . . . ?
S2A N3A C15A S1A 0.8(4) . . . . ?
C3A N2A C15A N3A -178.8(3) . . . . ?
C16A N2A C15A N3A 3.1(4) . . . . ?
C3A N2A C15A S1A 1.1(3) . . . . ?
C16A N2A C15A S1A -177.0(2) . . . . ?
C2A S1A C15A N3A 179.7(3) . . . . ?
C2A S1A C15A N2A -0.2(2) . . . . ?
C15A N2A C16A C17A -97.0(3) . . . . ?
C3A N2A C16A C17A 85.1(3) . . . . ?
N2A C16A C17A C18A 21.1(4) . . . . ?
N2A C16A C17A C22A -161.2(3) . . . . ?
C22A C17A C18A C19A -1.3(6) . . . . ?
C16A C17A C18A C19A 176.5(3) . . . . ?
C17A C18A C19A C20A 0.2(6) . . . . ?
C18A C19A C20A C21A -0.7(7) . . . . ?
C18A C19A C20A C23A -177.8(4) . . . . ?
C19A C20A C21A C22A 2.2(8) . . . . ?
C23A C20A C21A C22A 179.3(4) . . . . ?
C20A C21A C22A C17A -3.4(8) . . . . ?
C18A C17A C22A C21A 2.8(6) . . . . ?
C16A C17A C22A C21A -175.0(4) . . . . ?
C21A C20A C23A F5A -23.0(9) . . . . ?
C19A C20A C23A F5A 154.1(7) . . . . ?
C21A C20A C23A F4A 114.8(8) . . . . ?
C19A C20A C23A F4A -68.1(9) . . . . ?
C21A C20A C23A F6A' -55.0(10) . . . . ?
C19A C20A C23A F6A' 122.2(9) . . . . ?
C21A C20A C23A F5A' 146.5(10) . . . . ?
C19A C20A C23A F5A' -36.3(11) . . . . ?
C21A C20A C23A F4A' 46.7(10) . . . . ?
C19A C20A C23A F4A' -136.1(9) . . . . ?
C21A C20A C23A F6A -133.8(6) . . . . ?
C19A C20A C23A F6A 43.4(7) . . . . ?
S2A S2B N3B C15B -155.9(2) . . . . ?
C5B N1B C1B O1B -179.0(3) . . . . ?
C7B N1B C1B O1B 1.4(4) . . . . ?
C5B N1B C1B C2B 1.9(4) . . . . ?
C7B N1B C1B C2B -177.7(2) . . . . ?
O1B C1B C2B C3B 177.9(3) . . . . ?
N1B C1B C2B C3B -3.1(4) . . . . ?
O1B C1B C2B S1B -0.6(4) . . . . ?
N1B C1B C2B S1B 178.46(18) . . . . ?
C15B S1B C2B C3B -0.3(2) . . . . ?
C15B S1B C2B C1B 178.3(2) . . . . ?
C1B C2B C3B N2B -177.1(2) . . . . ?
S1B C2B C3B N2B 1.5(3) . . . . ?
C1B C2B C3B C4B 3.2(4) . . . . ?
S1B C2B C3B C4B -178.2(2) . . . . ?
C15B N2B C3B C2B -2.3(3) . . . . ?
C16B N2B C3B C2B 174.0(2) . . . . ?
C15B N2B C3B C4B 177.4(2) . . . . ?
C16B N2B C3B C4B -6.3(4) . . . . ?
C2B C3B C4B C5B -1.8(4) . . . . ?
N2B C3B C4B C5B 178.5(3) . . . . ?
C3B C4B C5B N1B 0.7(4) . . . . ?
C3B C4B C5B C6B 179.0(3) . . . . ?
C1B N1B C5B C4B -0.9(4) . . . . ?
C7B N1B C5B C4B 178.8(3) . . . . ?
C1B N1B C5B C6B -179.2(3) . . . . ?
C7B N1B C5B C6B 0.4(4) . . . . ?
C5B N1B C7B C8B -92.9(4) . . . . ?
C1B N1B C7B C8B 86.7(3) . . . . ?
N1B C7B C8B C9B 26.0(5) . . . . ?
N1B C7B C8B C13B -157.5(3) . . . . ?
C13B C8B C9B C10B 1.8(6) . . . . ?
C7B C8B C9B C10B 178.4(4) . . . . ?
C8B C9B C10B C11B -2.2(7) . . . . ?
C9B C10B C11B C12B 1.8(7) . . . . ?
C9B C10B C11B C14B -178.0(4) . . . . ?
C10B C11B C12B C13B -1.0(7) . . . . ?
C14B C11B C12B C13B 178.8(4) . . . . ?
C11B C12B C13B C8B 0.6(7) . . . . ?
C9B C8B C13B C12B -1.0(6) . . . . ?
C7B C8B C13B C12B -177.7(4) . . . . ?
C10B C11B C14B F3B' 40.3(8) . . . . ?
C12B C11B C14B F3B' -139.5(6) . . . . ?
C10B C11B C14B F1B -94.1(8) . . . . ?
C12B C11B C14B F1B 86.2(8) . . . . ?
C10B C11B C14B F2B' -160.3(6) . . . . ?
C12B C11B C14B F2B' 19.9(8) . . . . ?
C10B C11B C14B F3B 59.1(8) . . . . ?
C12B C11B C14B F3B -120.6(7) . . . . ?
C10B C11B C14B F2B 162.9(6) . . . . ?
C12B C11B C14B F2B -16.9(8) . . . . ?
C10B C11B C14B F1B' -62.0(6) . . . . ?
C12B C11B C14B F1B' 118.3(5) . . . . ?
S2B N3B C15B N2B -179.8(2) . . . . ?
S2B N3B C15B S1B -0.7(3) . . . . ?
C3B N2B C15B N3B -178.7(3) . . . . ?
C16B N2B C15B N3B 5.0(4) . . . . ?
C3B N2B C15B S1B 2.0(3) . . . . ?
C16B N2B C15B S1B -174.3(2) . . . . ?
C2B S1B C15B N3B 179.8(3) . . . . ?
C2B S1B C15B N2B -0.98(19) . . . . ?
C3B N2B C16B C17B 87.4(3) . . . . ?
C15B N2B C16B C17B -96.6(3) . . . . ?
N2B C16B C17B C18B 24.1(4) . . . . ?
N2B C16B C17B C22B -158.2(3) . . . . ?
C22B C17B C18B C19B -0.9(6) . . . . ?
C16B C17B C18B C19B 176.8(3) . . . . ?
C17B C18B C19B C20B -0.1(6) . . . . ?
C18B C19B C20B C21B 0.0(7) . . . . ?
C18B C19B C20B C23B -177.2(4) . . . . ?
C19B C20B C21B C22B 1.2(7) . . . . ?
C23B C20B C21B C22B 178.5(4) . . . . ?
C20B C21B C22B C17B -2.3(8) . . . . ?
C18B C17B C22B C21B 2.2(7) . . . . ?
C16B C17B C22B C21B -175.7(4) . . . . ?
C21B C20B C23B F5B 32.2(9) . . . . ?
C19B C20B C23B F5B -150.5(7) . . . . ?
C21B C20B C23B F4B' 171.3(6) . . . . ?
C19B C20B C23B F4B' -11.4(8) . . . . ?
C21B C20B C23B F6B -105.4(7) . . . . ?
C19B C20B C23B F6B 71.9(7) . . . . ?
C21B C20B C23B F6B' -66.9(7) . . . . ?
C19B C20B C23B F6B' 110.4(6) . . . . ?
C21B C20B C23B F5B' 47.1(8) . . . . ?
C19B C20B C23B F5B' -135.6(7) . . . . ?
C21B C20B C23B F4B 145.8(5) . . . . ?
C19B C20B C23B F4B -36.9(6) . . . . ?

_refine_diff_density_max         1.213
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.146






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/hexane'
