# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1111
_database_code_depnum_ccdc_archive 'CCDC 2453660'
loop_
_audit_author_name
_audit_author_address
'Zhen Shen'
;Nanjing University
China
;
_audit_update_record             
;
2025-05-23 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_audit_creation_date             2025-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H24 B F5 N2 S, C H Cl3'
_chemical_formula_sum            'C34 H25 B Cl3 F5 N2 S'
_chemical_formula_weight         705.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4324(11)
_cell_length_b                   10.1495(6)
_cell_length_c                   17.5125(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.661(2)
_cell_angle_gamma                90
_cell_volume                     3254.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3508
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      47.172
_cell_measurement_theta_min      4.388
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.402
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.8493.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23867
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.875
_diffrn_reflns_theta_min         4.333
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24886469999999997
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3308
_reflns_number_total             5923
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1579P)²+2.3534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F00Y-C019 = C019-F014
 1.35 with sigma of 0.02
 F00Y-C019 = C019-F018
 1.35 with sigma of 0.02
 F018-C019 = C019-F014
 1.35 with sigma of 0.02
 F11-C019 = C019-F1
 1.35 with sigma of 0.02
 F15-C019 = C019-F11
 1.35 with sigma of 0.02
 F1-C019 = C019-F15
 1.35 with sigma of 0.02
 F00Y-F014
 2.205 with sigma of 0.04
 F00Y-F018
 2.205 with sigma of 0.04
 F018-F014
 2.205 with sigma of 0.04
 F11-F1
 2.205 with sigma of 0.04
 F15-F11
 2.205 with sigma of 0.04
 F1-F15
 2.205 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F00Y \\sim C019 \\sim F014 \\sim F11 \\sim F018 \\sim F15 \\sim F1: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(F1)=Sof(F11)=Sof(F15)=1-FVAR(1)
 Sof(F00Y)=Sof(F014)=Sof(F018)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C01A(H01J)
5.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C010(H010), C015(H015), C016(H016)
5.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,H01H,H01I)
;
_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
S001 S 0.92122(8) 0.08672(13) 0.27019(8) 0.0494(4) Uani 1 1 d . . . . .
Cl00 Cl 0.61946(15) 0.0124(2) 0.92101(16) 0.1294(10) Uani 1 1 d . . . . .
Cl1 Cl 0.66603(17) -0.2406(3) 0.86978(15) 0.1480(12) Uani 1 1 d . . . . .
Cl2 Cl 0.58853(16) -0.2172(4) 0.99870(16) 0.1427(11) Uani 1 1 d . . . . .
F005 F 0.90207(15) 0.3584(3) 0.50479(19) 0.0580(9) Uani 1 1 d . . . . .
F006 F 0.81553(19) 0.4360(3) 0.41414(17) 0.0607(9) Uani 1 1 d . . . . .
N007 N 0.7800(2) 0.2726(4) 0.5029(2) 0.0374(9) Uani 1 1 d . . . . .
N008 N 0.8100(2) 0.5016(4) 0.5456(2) 0.0413(10) Uani 1 1 d . . . . .
C009 C 0.7297(3) 0.2676(5) 0.5578(3) 0.0395(11) Uani 1 1 d . . . . .
C00A C 0.7575(3) 0.4942(5) 0.5968(3) 0.0392(11) Uani 1 1 d . . . . .
C00B C 0.6676(3) 0.3625(5) 0.6633(3) 0.0408(12) Uani 1 1 d . . . . .
C00C C 0.7817(3) 0.1558(5) 0.4683(3) 0.0417(12) Uani 1 1 d . . . . .
C00D C 0.8794(3) -0.0280(5) 0.3221(3) 0.0426(12) Uani 1 1 d . . . . .
C00E C 0.6983(3) 0.1369(5) 0.5532(3) 0.0450(12) Uani 1 1 d . . . . .
C00F C 0.8304(3) 0.8335(5) 0.6216(3) 0.0419(12) Uani 1 1 d . . . . .
C00G C 0.8386(3) 0.6250(5) 0.5505(3) 0.0413(12) Uani 1 1 d . . . . .
C00H C 0.8059(3) 0.7002(5) 0.6048(3) 0.0403(12) Uani 1 1 d . . . . .
C00I C 0.7541(3) 0.6175(5) 0.6343(3) 0.0426(12) Uani 1 1 d . . . . .
C00J C 0.8272(3) 0.1271(5) 0.4096(3) 0.0415(12) Uani 1 1 d . . . . .
H00J H 0.853347 0.197372 0.389610 0.050 Uiso 1 1 calc R U . . .
C00K C 0.7188(2) 0.3743(5) 0.6028(3) 0.0389(11) Uani 1 1 d . . . . .
C00L C 0.8348(3) 0.0066(5) 0.3816(3) 0.0427(12) Uani 1 1 d . . . . .
H00L H 0.808551 -0.062567 0.402561 0.051 Uiso 1 1 calc R U . . .
C00M C 0.8854(3) 0.8835(5) 0.5789(3) 0.0462(13) Uani 1 1 d . . . . .
C00N C 0.8937(3) 0.6764(5) 0.5089(3) 0.0473(13) Uani 1 1 d . . . . .
H00N H 0.914351 0.624397 0.471804 0.057 Uiso 1 1 calc R U . . .
C00O C 0.7305(3) 0.0706(5) 0.4980(3) 0.0464(13) Uani 1 1 d . . . . .
H00O H 0.720300 -0.017643 0.482190 0.056 Uiso 1 1 calc R U . . .
C00P C 0.9603(3) -0.0327(6) 0.2183(3) 0.0475(13) Uani 1 1 d . . . . .
C00Q C 0.8948(3) -0.1543(5) 0.2990(3) 0.0472(13) Uani 1 1 d . . . . .
H00Q H 0.876247 -0.231924 0.319989 0.057 Uiso 1 1 calc R U . . .
C00R C 0.6942(3) 0.3328(5) 0.7374(3) 0.0480(13) Uani 1 1 d . . . . .
H00R H 0.745061 0.318314 0.750256 0.058 Uiso 1 1 calc R U . . .
C00S C 0.9417(3) -0.1542(6) 0.2401(3) 0.0516(14) Uani 1 1 d . . . . .
H00S H 0.958461 -0.232531 0.218158 0.062 Uiso 1 1 calc R U . . .
C00T C 0.9162(3) 0.8015(5) 0.5236(3) 0.0524(14) Uani 1 1 d . . . . .
H00T H 0.953563 0.836761 0.496589 0.063 Uiso 1 1 calc R U . . .
C00U C 0.5740(3) 0.3461(6) 0.7749(3) 0.0586(16) Uani 1 1 d . . . . .
C00V C 0.9110(3) 1.0131(5) 0.5934(3) 0.0549(15) Uani 1 1 d . . . . .
H00V H 0.947120 1.047333 0.564287 0.066 Uiso 1 1 calc R U . . .
C00W C 0.8063(3) 0.9163(5) 0.6787(3) 0.0491(13) Uani 1 1 d . . . . .
H00W H 0.770514 0.884474 0.708983 0.059 Uiso 1 1 calc R U . . .
C00X C 0.5932(3) 0.3821(6) 0.6444(4) 0.0573(15) Uani 1 1 d . . . . .
H00X H 0.574268 0.401651 0.592900 0.069 Uiso 1 1 calc R U . . .
F00Y F 0.5554(6) 0.3377(14) 0.9067(5) 0.116(4) Uani 0.619(9) 1 d D U P A 1
C00Z C 0.6479(3) 0.3236(6) 0.7938(3) 0.0576(15) Uani 1 1 d . . . . .
H00Z H 0.666623 0.302143 0.845136 0.069 Uiso 1 1 calc R U . . .
C010 C 0.5465(3) 0.3733(7) 0.7008(4) 0.0642(17) Uani 1 1 d . . . . .
H010 H 0.495494 0.386119 0.687975 0.077 Uiso 1 1 calc R U . . .
C011 C 1.0089(3) 0.0056(7) 0.1579(3) 0.0624(16) Uani 1 1 d . . . . .
H01A H 0.983645 0.070369 0.122846 0.094 Uiso 1 1 calc R U . . .
H01B H 1.020187 -0.072843 0.128864 0.094 Uiso 1 1 calc R U . . .
H01C H 1.054330 0.043922 0.183005 0.094 Uiso 1 1 calc R U . . .
C012 C 0.6407(3) 0.0798(6) 0.5982(3) 0.0545(14) Uani 1 1 d . . . . .
H01D H 0.656035 0.090056 0.653363 0.082 Uiso 1 1 calc R U . . .
H01E H 0.634278 -0.014011 0.585932 0.082 Uiso 1 1 calc R U . . .
H01F H 0.594393 0.126167 0.584519 0.082 Uiso 1 1 calc R U . . .
C013 C 0.7048(3) 0.6579(6) 0.6930(3) 0.0610(16) Uani 1 1 d . . . . .
H01G H 0.665369 0.593246 0.693681 0.091 Uiso 1 1 calc R U . . .
H01H H 0.683815 0.744752 0.679533 0.091 Uiso 1 1 calc R U . . .
H01I H 0.733002 0.662031 0.743918 0.091 Uiso 1 1 calc R U . . .
F014 F 0.4680(6) 0.4134(13) 0.8239(7) 0.127(4) Uani 0.619(9) 1 d D U P A 1
C015 C 0.8855(3) 1.0906(6) 0.6477(4) 0.0591(16) Uani 1 1 d . . . . .
H015 H 0.903023 1.178040 0.655939 0.071 Uiso 1 1 calc R U . . .
C016 C 0.8331(3) 1.0398(6) 0.6912(4) 0.0602(16) Uani 1 1 d . . . . .
H016 H 0.815883 1.092603 0.730114 0.072 Uiso 1 1 calc R U . . .
B017 B 0.8299(3) 0.3946(6) 0.4908(4) 0.0438(14) Uani 1 1 d . . . . .
F018 F 0.4894(5) 0.2116(9) 0.8314(5) 0.111(3) Uani 0.619(9) 1 d D U P A 1
C019 C 0.5237(4) 0.3364(9) 0.8361(4) 0.096(2) Uani 1 1 d D U . . .
C01A C 0.6524(4) -0.1420(8) 0.9457(4) 0.089(2) Uani 1 1 d . . . . .
H01J H 0.699704 -0.132614 0.979526 0.107 Uiso 1 1 calc R U . . .
F1 F 0.5258(8) 0.4618(12) 0.8740(8) 0.112(4) Uani 0.381(9) 1 d D U P A 2
F11 F 0.4552(6) 0.329(2) 0.8131(10) 0.115(5) Uani 0.381(9) 1 d D U P A 2
F15 F 0.5467(11) 0.2622(18) 0.8964(9) 0.115(5) Uani 0.381(9) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00D 1.715(5) . ?
S001 C00P 1.722(5) . ?
Cl00 C01A 1.718(8) . ?
Cl1 C01A 1.706(8) . ?
Cl2 C01A 1.756(9) . ?
F005 B017 1.374(7) . ?
F006 B017 1.403(7) . ?
N007 C009 1.411(6) . ?
N007 C00C 1.334(6) . ?
N007 B017 1.571(7) . ?
N008 C00A 1.395(6) . ?
N008 C00G 1.357(6) . ?
N008 B017 1.522(7) . ?
C009 C00E 1.446(7) . ?
C009 C00K 1.368(7) . ?
C00A C00I 1.419(7) . ?
C00A C00K 1.422(7) . ?
C00B C00K 1.502(6) . ?
C00B C00R 1.367(7) . ?
C00B C00X 1.387(7) . ?
C00C C00J 1.431(6) . ?
C00C C00O 1.423(7) . ?
C00D C00L 1.444(6) . ?
C00D C00Q 1.383(7) . ?
C00E C00O 1.368(7) . ?
C00E C012 1.510(7) . ?
C00F C00H 1.445(7) . ?
C00F C00M 1.423(7) . ?
C00F C00W 1.416(7) . ?
C00G C00H 1.408(6) . ?
C00G C00N 1.417(7) . ?
C00H C00I 1.414(7) . ?
C00I C013 1.506(6) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.330(7) . ?
C00L H00L 0.9500 . ?
C00M C00T 1.441(7) . ?
C00M C00V 1.410(7) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.351(7) . ?
C00O H00O 0.9500 . ?
C00P C00S 1.347(8) . ?
C00P C011 1.514(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.420(7) . ?
C00R H00R 0.9500 . ?
C00R C00Z 1.382(7) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U C00Z 1.382(8) . ?
C00U C010 1.366(8) . ?
C00U C019 1.499(8) . ?
C00V H00V 0.9500 . ?
C00V C015 1.359(8) . ?
C00W H00W 0.9500 . ?
C00W C016 1.356(8) . ?
C00X H00X 0.9500 . ?
C00X C010 1.387(7) . ?
F00Y C019 1.305(10) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
F014 C019 1.289(9) . ?
C015 H015 0.9500 . ?
C015 C016 1.396(9) . ?
C016 H016 0.9500 . ?
F018 C019 1.414(9) . ?
C019 F1 1.433(11) . ?
C019 F11 1.282(11) . ?
C019 F15 1.326(12) . ?
C01A H01J 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
C00D S001 C00P 92.5(3) . . ?
C009 N007 B017 124.2(4) . . ?
C00C N007 C009 109.2(4) . . ?
C00C N007 B017 126.5(4) . . ?
C00A N008 B017 127.0(4) . . ?
C00G N008 C00A 107.6(4) . . ?
C00G N008 B017 125.3(4) . . ?
N007 C009 C00E 106.6(4) . . ?
C00K C009 N007 121.1(4) . . ?
C00K C009 C00E 132.3(4) . . ?
N008 C00A C00I 108.8(4) . . ?
N008 C00A C00K 119.1(4) . . ?
C00I C00A C00K 132.2(4) . . ?
C00R C00B C00K 120.1(4) . . ?
C00R C00B C00X 119.5(5) . . ?
C00X C00B C00K 120.3(5) . . ?
N007 C00C C00J 123.7(4) . . ?
N007 C00C C00O 108.8(4) . . ?
C00O C00C C00J 127.5(5) . . ?
C00L C00D S001 123.1(4) . . ?
C00Q C00D S001 110.7(4) . . ?
C00Q C00D C00L 126.2(5) . . ?
C009 C00E C012 128.7(5) . . ?
C00O C00E C009 106.7(4) . . ?
C00O C00E C012 124.6(5) . . ?
C00M C00F C00H 116.8(5) . . ?
C00W C00F C00H 125.7(5) . . ?
C00W C00F C00M 117.4(5) . . ?
N008 C00G C00H 110.5(4) . . ?
N008 C00G C00N 127.1(4) . . ?
C00H C00G C00N 122.4(4) . . ?
C00G C00H C00F 119.9(4) . . ?
C00G C00H C00I 106.6(4) . . ?
C00I C00H C00F 133.5(5) . . ?
C00A C00I C013 128.3(5) . . ?
C00H C00I C00A 106.6(4) . . ?
C00H C00I C013 125.1(5) . . ?
C00C C00J H00J 118.4 . . ?
C00L C00J C00C 123.2(5) . . ?
C00L C00J H00J 118.4 . . ?
C009 C00K C00A 121.7(4) . . ?
C009 C00K C00B 119.3(4) . . ?
C00A C00K C00B 118.8(4) . . ?
C00D C00L H00L 117.2 . . ?
C00J C00L C00D 125.6(5) . . ?
C00J C00L H00L 117.2 . . ?
C00F C00M C00T 120.5(5) . . ?
C00V C00M C00F 118.8(5) . . ?
C00V C00M C00T 120.7(5) . . ?
C00G C00N H00N 121.0 . . ?
C00T C00N C00G 118.0(5) . . ?
C00T C00N H00N 121.0 . . ?
C00C C00O H00O 125.7 . . ?
C00E C00O C00C 108.6(5) . . ?
C00E C00O H00O 125.7 . . ?
C00S C00P S001 111.1(4) . . ?
C00S C00P C011 128.5(5) . . ?
C011 C00P S001 120.4(4) . . ?
C00D C00Q H00Q 124.0 . . ?
C00D C00Q C00S 112.0(5) . . ?
C00S C00Q H00Q 124.0 . . ?
C00B C00R H00R 119.6 . . ?
C00B C00R C00Z 120.7(5) . . ?
C00Z C00R H00R 119.6 . . ?
C00P C00S C00Q 113.7(5) . . ?
C00P C00S H00S 123.1 . . ?
C00Q C00S H00S 123.1 . . ?
C00M C00T H00T 118.8 . . ?
C00N C00T C00M 122.3(5) . . ?
C00N C00T H00T 118.8 . . ?
C00Z C00U C019 119.5(6) . . ?
C010 C00U C00Z 120.5(5) . . ?
C010 C00U C019 120.0(6) . . ?
C00M C00V H00V 119.0 . . ?
C015 C00V C00M 122.0(6) . . ?
C015 C00V H00V 119.0 . . ?
C00F C00W H00W 119.2 . . ?
C016 C00W C00F 121.7(5) . . ?
C016 C00W H00W 119.2 . . ?
C00B C00X H00X 120.0 . . ?
C010 C00X C00B 120.0(5) . . ?
C010 C00X H00X 120.0 . . ?
C00R C00Z H00Z 120.3 . . ?
C00U C00Z C00R 119.4(5) . . ?
C00U C00Z H00Z 120.3 . . ?
C00U C010 C00X 119.8(5) . . ?
C00U C010 H010 120.1 . . ?
C00X C010 H010 120.1 . . ?
C00P C011 H01A 109.5 . . ?
C00P C011 H01B 109.5 . . ?
C00P C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00E C012 H01D 109.5 . . ?
C00E C012 H01E 109.5 . . ?
C00E C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00I C013 H01G 109.5 . . ?
C00I C013 H01H 109.5 . . ?
C00I C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00V C015 H015 120.5 . . ?
C00V C015 C016 119.0(5) . . ?
C016 C015 H015 120.5 . . ?
C00W C016 C015 121.0(6) . . ?
C00W C016 H016 119.5 . . ?
C015 C016 H016 119.5 . . ?
F005 B017 F006 108.8(4) . . ?
F005 B017 N007 109.6(4) . . ?
F005 B017 N008 112.2(5) . . ?
F006 B017 N007 108.4(5) . . ?
F006 B017 N008 110.9(4) . . ?
N008 B017 N007 106.8(4) . . ?
F00Y C019 C00U 115.5(7) . . ?
F00Y C019 F018 102.3(9) . . ?
F014 C019 C00U 112.9(8) . . ?
F014 C019 F00Y 114.4(10) . . ?
F014 C019 F018 101.0(9) . . ?
F018 C019 C00U 109.0(6) . . ?
F1 C019 C00U 106.7(7) . . ?
F11 C019 C00U 116.5(10) . . ?
F11 C019 F1 99.8(11) . . ?
F11 C019 F15 115.4(13) . . ?
F15 C019 C00U 116.0(10) . . ?
F15 C019 F1 98.5(11) . . ?
Cl00 C01A Cl2 106.9(4) . . ?
Cl00 C01A H01J 108.7 . . ?
Cl1 C01A Cl00 114.7(5) . . ?
Cl1 C01A Cl2 109.0(5) . . ?
Cl1 C01A H01J 108.7 . . ?
Cl2 C01A H01J 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00D C00L C00J -8.1(8) . . . . ?
S001 C00D C00Q C00S 1.0(6) . . . . ?
S001 C00P C00S C00Q 0.5(6) . . . . ?
N007 C009 C00E C00O 0.4(6) . . . . ?
N007 C009 C00E C012 -178.8(5) . . . . ?
N007 C009 C00K C00A -0.3(7) . . . . ?
N007 C009 C00K C00B -176.9(4) . . . . ?
N007 C00C C00J C00L 172.0(5) . . . . ?
N007 C00C C00O C00E -1.3(6) . . . . ?
N008 C00A C00I C00H 0.0(6) . . . . ?
N008 C00A C00I C013 178.6(5) . . . . ?
N008 C00A C00K C009 -2.4(7) . . . . ?
N008 C00A C00K C00B 174.2(4) . . . . ?
N008 C00G C00H C00F 177.4(4) . . . . ?
N008 C00G C00H C00I -0.3(6) . . . . ?
N008 C00G C00N C00T -178.3(5) . . . . ?
C009 N007 C00C C00J -179.8(5) . . . . ?
C009 N007 C00C C00O 1.6(6) . . . . ?
C009 N007 B017 F005 119.2(5) . . . . ?
C009 N007 B017 F006 -122.2(5) . . . . ?
C009 N007 B017 N008 -2.6(7) . . . . ?
C009 C00E C00O C00C 0.5(6) . . . . ?
C00A N008 C00G C00H 0.3(6) . . . . ?
C00A N008 C00G C00N 179.8(5) . . . . ?
C00A N008 B017 F005 -120.3(5) . . . . ?
C00A N008 B017 F006 117.8(5) . . . . ?
C00A N008 B017 N007 -0.2(7) . . . . ?
C00B C00R C00Z C00U -0.6(9) . . . . ?
C00B C00X C010 C00U 0.4(10) . . . . ?
C00C N007 C009 C00E -1.3(5) . . . . ?
C00C N007 C009 C00K 178.5(5) . . . . ?
C00C N007 B017 F005 -55.5(7) . . . . ?
C00C N007 B017 F006 63.1(6) . . . . ?
C00C N007 B017 N008 -177.4(4) . . . . ?
C00C C00J C00L C00D 179.5(5) . . . . ?
C00D S001 C00P C00S 0.0(4) . . . . ?
C00D S001 C00P C011 -179.4(4) . . . . ?
C00D C00Q C00S C00P -1.0(7) . . . . ?
C00E C009 C00K C00A 179.5(5) . . . . ?
C00E C009 C00K C00B 2.9(8) . . . . ?
C00F C00H C00I C00A -177.1(5) . . . . ?
C00F C00H C00I C013 4.2(9) . . . . ?
C00F C00M C00T C00N 1.2(8) . . . . ?
C00F C00M C00V C015 1.2(8) . . . . ?
C00F C00W C016 C015 0.3(9) . . . . ?
C00G N008 C00A C00I -0.2(5) . . . . ?
C00G N008 C00A C00K 179.8(5) . . . . ?
C00G N008 B017 F005 63.0(7) . . . . ?
C00G N008 B017 F006 -58.9(7) . . . . ?
C00G N008 B017 N007 -176.9(5) . . . . ?
C00G C00H C00I C00A 0.2(6) . . . . ?
C00G C00H C00I C013 -178.5(5) . . . . ?
C00G C00N C00T C00M -0.7(8) . . . . ?
C00H C00F C00M C00T -2.0(7) . . . . ?
C00H C00F C00M C00V 180.0(5) . . . . ?
C00H C00F C00W C016 179.1(5) . . . . ?
C00H C00G C00N C00T 1.3(8) . . . . ?
C00I C00A C00K C009 177.5(5) . . . . ?
C00I C00A C00K C00B -5.9(8) . . . . ?
C00J C00C C00O C00E -179.8(5) . . . . ?
C00K C009 C00E C00O -179.3(5) . . . . ?
C00K C009 C00E C012 1.4(10) . . . . ?
C00K C00A C00I C00H -180.0(5) . . . . ?
C00K C00A C00I C013 -1.4(9) . . . . ?
C00K C00B C00R C00Z 179.0(5) . . . . ?
C00K C00B C00X C010 -178.9(5) . . . . ?
C00L C00D C00Q C00S -178.7(5) . . . . ?
C00M C00F C00H C00G 2.4(7) . . . . ?
C00M C00F C00H C00I 179.4(5) . . . . ?
C00M C00F C00W C016 1.7(8) . . . . ?
C00M C00V C015 C016 0.8(9) . . . . ?
C00N C00G C00H C00F -2.2(7) . . . . ?
C00N C00G C00H C00I -179.9(5) . . . . ?
C00O C00C C00J C00L -9.7(8) . . . . ?
C00P S001 C00D C00L 179.1(4) . . . . ?
C00P S001 C00D C00Q -0.6(4) . . . . ?
C00Q C00D C00L C00J 171.6(5) . . . . ?
C00R C00B C00K C009 95.1(6) . . . . ?
C00R C00B C00K C00A -81.6(6) . . . . ?
C00R C00B C00X C010 0.8(9) . . . . ?
C00T C00M C00V C015 -176.9(5) . . . . ?
C00V C00M C00T C00N 179.2(5) . . . . ?
C00V C015 C016 C00W -1.6(9) . . . . ?
C00W C00F C00H C00G -175.0(5) . . . . ?
C00W C00F C00H C00I 2.0(9) . . . . ?
C00W C00F C00M C00T 175.7(5) . . . . ?
C00W C00F C00M C00V -2.4(7) . . . . ?
C00X C00B C00K C009 -85.2(6) . . . . ?
C00X C00B C00K C00A 98.1(6) . . . . ?
C00X C00B C00R C00Z -0.7(8) . . . . ?
C00Z C00U C010 C00X -1.8(10) . . . . ?
C00Z C00U C019 F00Y 15.5(12) . . . . ?
C00Z C00U C019 F014 149.7(10) . . . . ?
C00Z C00U C019 F018 -98.9(8) . . . . ?
C00Z C00U C019 F1 84.6(10) . . . . ?
C00Z C00U C019 F11 -165.0(13) . . . . ?
C00Z C00U C019 F15 -23.9(15) . . . . ?
C010 C00U C00Z C00R 1.9(10) . . . . ?
C010 C00U C019 F00Y -166.2(10) . . . . ?
C010 C00U C019 F014 -32.1(12) . . . . ?
C010 C00U C019 F018 79.3(9) . . . . ?
C010 C00U C019 F1 -97.1(10) . . . . ?
C010 C00U C019 F11 13.3(15) . . . . ?
C010 C00U C019 F15 154.3(13) . . . . ?
C011 C00P C00S C00Q 179.9(5) . . . . ?
C012 C00E C00O C00C 179.8(5) . . . . ?
B017 N007 C009 C00E -176.8(5) . . . . ?
B017 N007 C009 C00K 3.0(7) . . . . ?
B017 N007 C00C C00J -4.5(8) . . . . ?
B017 N007 C00C C00O 177.0(5) . . . . ?
B017 N008 C00A C00I -177.4(5) . . . . ?
B017 N008 C00A C00K 2.6(7) . . . . ?
B017 N008 C00G C00H 177.5(5) . . . . ?
B017 N008 C00G C00N -2.9(8) . . . . ?
C019 C00U C00Z C00R -179.9(6) . . . . ?
C019 C00U C010 C00X 180.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1111_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2457363'
loop_
_audit_author_name
_audit_author_address
'Zhen Shen'
;Nanjing University
China
;
_audit_update_record             
;
2025-06-07 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_audit_creation_date             2025-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H23 B F5 I N2 S, C H Cl3'
_chemical_formula_sum            'C34 H24 B Cl3 F5 I N2 S'
_chemical_formula_weight         831.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4467(4)
_cell_length_b                   13.6728(5)
_cell_length_c                   13.7889(5)
_cell_angle_alpha                104.4140(10)
_cell_angle_beta                 91.7010(10)
_cell_angle_gamma                102.9530(10)
_cell_volume                     1674.15(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.922
_cell_measurement_theta_min      4.533
_shelx_estimated_absorpt_T_max   0.478
_shelx_estimated_absorpt_T_min   0.432
_exptl_absorpt_coefficient_mu    7.206
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.6914.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20666
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.974
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5243
_reflns_number_total             5980
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+2.7413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1296
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F4 \\sim F018 \\sim F3 \\sim F014 \\sim F18 \\sim F010: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F3)=Sof(F4)=Sof(F18)=1-FVAR(1)
 Sof(F010)=Sof(F014)=Sof(F018)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C017(H017)
4.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C011(H011),
 C016(H016), C019(H019)
4.c Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C012(H01A,H01B,H01C), C01A(H01D,H01E,H01F)
;
_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
I001 I 0.75986(3) 0.45511(3) -0.02480(2) 0.05721(14) Uani 1 1 d . . . . .
S002 S 0.30833(14) 0.03151(9) -0.07441(9) 0.0573(3) Uani 1 1 d . . . . .
Cl00 Cl 0.90699(19) 0.96382(11) 0.82460(15) 0.0881(5) Uani 1 1 d . . . . .
Cl1 Cl 1.0083(2) 1.17209(13) 0.94982(13) 0.0912(5) Uani 1 1 d . . . . .
Cl2 Cl 0.9258(3) 1.1391(2) 0.74100(18) 0.1222(8) Uani 1 1 d . . . . .
F006 F 0.1924(3) 0.31970(19) 0.16819(17) 0.0490(6) Uani 1 1 d . . . . .
F007 F 0.3562(3) 0.26230(16) 0.24939(18) 0.0475(6) Uani 1 1 d . . . . .
N008 N 0.2983(3) 0.4224(2) 0.3325(2) 0.0273(6) Uani 1 1 d . . . . .
N009 N 0.4458(3) 0.4127(2) 0.1871(2) 0.0293(6) Uani 1 1 d . . . . .
C00A C 0.5402(4) 0.6885(3) 0.3502(3) 0.0306(7) Uani 1 1 d . . . . .
C00B C 0.2054(4) 0.3949(2) 0.3995(3) 0.0271(7) Uani 1 1 d . . . . .
C00C C 0.4739(4) 0.5747(2) 0.3163(3) 0.0265(7) Uani 1 1 d . . . . .
C00D C 0.2194(4) 0.4793(2) 0.4865(3) 0.0271(7) Uani 1 1 d . . . . .
C00E C 0.3234(4) 0.5633(2) 0.4689(3) 0.0270(7) Uani 1 1 d . . . . .
C00F C 0.3716(4) 0.5265(2) 0.3734(3) 0.0267(7) Uani 1 1 d . . . . .
C00G C 0.0161(4) 0.2886(3) 0.4623(3) 0.0352(8) Uani 1 1 d . . . . .
H00G H -0.055604 0.225453 0.454049 0.042 Uiso 1 1 calc R . . . .
C00H C 0.1028(4) 0.2988(3) 0.3874(3) 0.0316(8) Uani 1 1 d . . . . .
H00H H 0.095166 0.243337 0.328692 0.038 Uiso 1 1 calc R . . . .
C00I C 0.5126(4) 0.5179(3) 0.2264(3) 0.0299(7) Uani 1 1 d . . . . .
C00J C 0.0275(4) 0.3687(3) 0.5535(3) 0.0331(8) Uani 1 1 d . . . . .
C00K C 0.1326(4) 0.4659(3) 0.5680(3) 0.0306(7) Uani 1 1 d . . . . .
C00L C 0.3683(5) 0.6712(3) 0.5391(3) 0.0387(9) Uani 1 1 d . . . . .
H00A H 0.282860 0.689908 0.570284 0.058 Uiso 1 1 calc GR . . . .
H00B H 0.409340 0.720960 0.501058 0.058 Uiso 1 1 calc GR . . . .
H00C H 0.441777 0.672689 0.591463 0.058 Uiso 1 1 calc GR . . . .
C00M C 0.5082(4) 0.3751(3) 0.1032(3) 0.0332(8) Uani 1 1 d . . . . .
C00N C 0.6196(4) 0.4582(3) 0.0885(3) 0.0362(8) Uani 1 1 d . . . . .
C00O C 0.6229(4) 0.5477(3) 0.1631(3) 0.0349(8) Uani 1 1 d . . . . .
C00P C 0.4577(4) 0.2684(3) 0.0453(3) 0.0367(8) Uani 1 1 d . . . . .
H00P H 0.362455 0.233327 0.054996 0.044 Uiso 1 1 calc R . . . .
C00Q C 0.0526(5) 0.5210(3) 0.7341(3) 0.0470(10) Uani 1 1 d . . . . .
H00Q H 0.061235 0.572813 0.795801 0.056 Uiso 1 1 calc R . . . .
C00R C 0.6602(4) 0.7290(3) 0.4197(3) 0.0431(10) Uani 1 1 d . . . . .
H00R H 0.700074 0.683530 0.448375 0.052 Uiso 1 1 calc R . . . .
C00S C 0.1424(5) 0.5394(3) 0.6608(3) 0.0397(9) Uani 1 1 d . . . . .
H00S H 0.212960 0.603742 0.673269 0.048 Uiso 1 1 calc R . . . .
C00T C -0.0612(5) 0.3519(3) 0.6303(3) 0.0413(9) Uani 1 1 d . . . . .
H00T H -0.130088 0.287203 0.621066 0.050 Uiso 1 1 calc R . . . .
C00U C 0.4813(5) 0.1057(3) -0.0761(3) 0.0457(10) Uani 1 1 d . . . . .
C00V C 0.7235(5) 0.8346(3) 0.4484(4) 0.0537(12) Uani 1 1 d . . . . .
H00V H 0.806173 0.861717 0.496395 0.064 Uiso 1 1 calc R . . . .
C00W C 0.5302(5) 0.2138(3) -0.0202(3) 0.0440(9) Uani 1 1 d . . . . .
H00W H 0.624156 0.249553 -0.031498 0.053 Uiso 1 1 calc R . . . .
C00X C 0.4797(5) 0.7550(3) 0.3110(3) 0.0484(11) Uani 1 1 d . . . . .
H00X H 0.395302 0.727989 0.264600 0.058 Uiso 1 1 calc R . . . .
C00Y C -0.0497(5) 0.4282(4) 0.7192(3) 0.0493(10) Uani 1 1 d . . . . .
H00Y H -0.112314 0.416672 0.769971 0.059 Uiso 1 1 calc R . . . .
B00Z B 0.3190(5) 0.3502(3) 0.2328(3) 0.0318(9) Uani 1 1 d . . . . .
F010 F 0.790(2) 1.0430(12) 0.3552(10) 0.098(4) Uani 0.470(15) 1 d . U P A 1
C011 C 0.5420(7) 0.8617(3) 0.3393(4) 0.0615(14) Uani 1 1 d . . . . .
H011 H 0.500180 0.907624 0.312697 0.074 Uiso 1 1 calc R . . . .
C012 C 0.7243(5) 0.6517(3) 0.1736(4) 0.0518(11) Uani 1 1 d . . . . .
H01A H 0.667442 0.703541 0.173796 0.078 Uiso 1 1 calc GR . . . .
H01B H 0.785062 0.647868 0.117020 0.078 Uiso 1 1 calc GR . . . .
H01C H 0.786725 0.671793 0.236771 0.078 Uiso 1 1 calc GR . . . .
C013 C 0.6649(6) 0.8998(3) 0.4063(4) 0.0545(12) Uani 1 1 d . . . . .
F014 F 0.663(2) 1.0732(10) 0.4631(16) 0.129(5) Uani 0.470(15) 1 d . U P A 1
C015 C 0.3469(7) -0.0778(4) -0.1514(4) 0.0590(13) Uani 1 1 d . . . . .
C016 C 0.5620(6) 0.0476(4) -0.1324(4) 0.0610(13) Uani 1 1 d . . . . .
H016 H 0.660675 0.074166 -0.142674 0.073 Uiso 1 1 calc R . . . .
C017 C 1.0018(7) 1.0907(4) 0.8294(4) 0.0671(14) Uani 1 1 d . . . . .
H017 H 1.104153 1.089211 0.813915 0.080 Uiso 1 1 calc R . . . .
F018 F 0.8641(17) 1.0381(7) 0.4966(10) 0.106(4) Uani 0.470(15) 1 d . U P A 1
C019 C 0.4848(7) -0.0575(4) -0.1750(4) 0.0678(16) Uani 1 1 d . . . . .
H019 H 0.527105 -0.108128 -0.216092 0.081 Uiso 1 1 calc R . . . .
C01A C 0.2362(9) -0.1788(4) -0.1808(5) 0.087(2) Uani 1 1 d . . . . .
H01D H 0.170126 -0.182729 -0.127711 0.130 Uiso 1 1 calc GR . . . .
H01E H 0.285278 -0.236012 -0.190511 0.130 Uiso 1 1 calc GR . . . .
H01F H 0.180155 -0.184025 -0.243658 0.130 Uiso 1 1 calc GR . . . .
C01B C 0.7377(9) 1.0136(4) 0.4327(5) 0.0796(19) Uani 1 1 d . . . . .
F3 F 0.756(2) 1.0556(6) 0.5253(7) 0.119(4) Uani 0.530(15) 1 d . U P A 2
F4 F 0.8429(19) 1.0357(13) 0.3745(15) 0.129(5) Uani 0.530(15) 1 d . U P A 2
F18 F 0.6351(17) 1.0698(7) 0.4109(9) 0.106(3) Uani 0.530(15) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 C00N 2.077(4) . ?
S002 C00U 1.723(5) . ?
S002 C015 1.724(4) . ?
Cl00 C017 1.749(6) . ?
Cl1 C017 1.744(6) . ?
Cl2 C017 1.733(6) . ?
F006 B00Z 1.388(5) . ?
F007 B00Z 1.393(5) . ?
N008 C00B 1.356(4) . ?
N008 C00F 1.400(4) . ?
N008 B00Z 1.526(5) . ?
N009 C00I 1.395(4) . ?
N009 C00M 1.353(5) . ?
N009 B00Z 1.554(5) . ?
C00A C00C 1.488(4) . ?
C00A C00R 1.379(6) . ?
C00A C00X 1.379(6) . ?
C00B C00D 1.422(4) . ?
C00B C00H 1.416(5) . ?
C00C C00F 1.417(5) . ?
C00C C00I 1.396(5) . ?
C00D C00E 1.410(5) . ?
C00D C00K 1.435(5) . ?
C00E C00F 1.415(5) . ?
C00E C00L 1.509(4) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.352(5) . ?
C00G C00J 1.430(5) . ?
C00H H00H 0.9500 . ?
C00I C00O 1.433(5) . ?
C00J C00K 1.433(5) . ?
C00J C00T 1.401(5) . ?
C00K C00S 1.403(5) . ?
C00L H00A 0.9800 . ?
C00L H00B 0.9800 . ?
C00L H00C 0.9800 . ?
C00M C00N 1.426(5) . ?
C00M C00P 1.441(5) . ?
C00N C00O 1.383(5) . ?
C00O C012 1.496(5) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.332(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.374(6) . ?
C00Q C00Y 1.376(7) . ?
C00R H00R 0.9500 . ?
C00R C00V 1.383(6) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.381(6) . ?
C00U C00W 1.448(6) . ?
C00U C016 1.347(6) . ?
C00V H00V 0.9500 . ?
C00V C013 1.378(7) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C011 1.395(6) . ?
C00Y H00Y 0.9500 . ?
F010 C01B 1.304(16) . ?
C011 H011 0.9500 . ?
C011 C013 1.378(7) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 C01B 1.500(6) . ?
F014 C01B 1.203(17) . ?
C015 C019 1.338(8) . ?
C015 C01A 1.487(8) . ?
C016 H016 0.9500 . ?
C016 C019 1.423(8) . ?
C017 H017 1.0000 . ?
F018 C01B 1.388(13) . ?
C019 H019 0.9500 . ?
C01A H01D 0.9800 . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01B F3 1.252(11) . ?
C01B F4 1.325(18) . ?
C01B F18 1.432(15) . ?

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
C00U S002 C015 92.3(3) . . ?
C00B N008 C00F 107.2(3) . . ?
C00B N008 B00Z 125.2(3) . . ?
C00F N008 B00Z 127.6(3) . . ?
C00I N009 B00Z 124.9(3) . . ?
C00M N009 C00I 109.0(3) . . ?
C00M N009 B00Z 126.1(3) . . ?
C00R C00A C00C 121.6(3) . . ?
C00R C00A C00X 119.3(3) . . ?
C00X C00A C00C 119.1(3) . . ?
N008 C00B C00D 110.4(3) . . ?
N008 C00B C00H 127.2(3) . . ?
C00H C00B C00D 122.5(3) . . ?
C00F C00C C00A 120.2(3) . . ?
C00I C00C C00A 118.4(3) . . ?
C00I C00C C00F 121.3(3) . . ?
C00B C00D C00K 119.4(3) . . ?
C00E C00D C00B 106.5(3) . . ?
C00E C00D C00K 134.1(3) . . ?
C00D C00E C00F 106.6(3) . . ?
C00D C00E C00L 125.3(3) . . ?
C00F C00E C00L 128.1(3) . . ?
N008 C00F C00C 118.2(3) . . ?
N008 C00F C00E 109.2(3) . . ?
C00E C00F C00C 132.5(3) . . ?
C00H C00G H00G 118.5 . . ?
C00H C00G C00J 123.0(3) . . ?
C00J C00G H00G 118.5 . . ?
C00B C00H H00H 121.1 . . ?
C00G C00H C00B 117.7(3) . . ?
C00G C00H H00H 121.1 . . ?
N009 C00I C00C 120.9(3) . . ?
N009 C00I C00O 108.5(3) . . ?
C00C C00I C00O 130.5(3) . . ?
C00G C00J C00K 120.1(3) . . ?
C00T C00J C00G 120.3(3) . . ?
C00T C00J C00K 119.6(4) . . ?
C00J C00K C00D 117.2(3) . . ?
C00S C00K C00D 125.6(3) . . ?
C00S C00K C00J 117.2(3) . . ?
C00E C00L H00A 109.5 . . ?
C00E C00L H00B 109.5 . . ?
C00E C00L H00C 109.5 . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
N009 C00M C00N 107.6(3) . . ?
N009 C00M C00P 121.0(3) . . ?
C00N C00M C00P 131.4(3) . . ?
C00M C00N I001 128.2(3) . . ?
C00O C00N I001 122.3(3) . . ?
C00O C00N C00M 109.5(3) . . ?
C00I C00O C012 128.9(3) . . ?
C00N C00O C00I 105.3(3) . . ?
C00N C00O C012 125.7(4) . . ?
C00M C00P H00P 116.5 . . ?
C00W C00P C00M 127.0(4) . . ?
C00W C00P H00P 116.5 . . ?
C00S C00Q H00Q 119.6 . . ?
C00S C00Q C00Y 120.7(4) . . ?
C00Y C00Q H00Q 119.6 . . ?
C00A C00R H00R 119.4 . . ?
C00A C00R C00V 121.1(4) . . ?
C00V C00R H00R 119.4 . . ?
C00K C00S H00S 119.1 . . ?
C00Q C00S C00K 121.8(4) . . ?
C00Q C00S H00S 119.1 . . ?
C00J C00T H00T 119.6 . . ?
C00Y C00T C00J 120.8(4) . . ?
C00Y C00T H00T 119.6 . . ?
C00W C00U S002 123.2(3) . . ?
C016 C00U S002 110.3(4) . . ?
C016 C00U C00W 126.4(5) . . ?
C00R C00V H00V 120.5 . . ?
C013 C00V C00R 119.0(4) . . ?
C013 C00V H00V 120.5 . . ?
C00P C00W C00U 127.0(4) . . ?
C00P C00W H00W 116.5 . . ?
C00U C00W H00W 116.5 . . ?
C00A C00X H00X 119.9 . . ?
C00A C00X C011 120.3(4) . . ?
C011 C00X H00X 119.9 . . ?
C00Q C00Y C00T 119.9(4) . . ?
C00Q C00Y H00Y 120.1 . . ?
C00T C00Y H00Y 120.1 . . ?
F006 B00Z F007 109.2(3) . . ?
F006 B00Z N008 110.8(3) . . ?
F006 B00Z N009 110.4(3) . . ?
F007 B00Z N008 110.0(3) . . ?
F007 B00Z N009 109.8(3) . . ?
N008 B00Z N009 106.5(3) . . ?
C00X C011 H011 120.4 . . ?
C013 C011 C00X 119.2(4) . . ?
C013 C011 H011 120.4 . . ?
C00O C012 H01A 109.5 . . ?
C00O C012 H01B 109.5 . . ?
C00O C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00V C013 C011 121.0(4) . . ?
C00V C013 C01B 119.4(5) . . ?
C011 C013 C01B 119.6(5) . . ?
C019 C015 S002 110.7(4) . . ?
C019 C015 C01A 128.0(5) . . ?
C01A C015 S002 121.3(5) . . ?
C00U C016 H016 123.3 . . ?
C00U C016 C019 113.3(5) . . ?
C019 C016 H016 123.3 . . ?
Cl00 C017 H017 108.0 . . ?
Cl1 C017 Cl00 110.5(3) . . ?
Cl1 C017 H017 108.0 . . ?
Cl2 C017 Cl00 111.7(3) . . ?
Cl2 C017 Cl1 110.5(3) . . ?
Cl2 C017 H017 108.0 . . ?
C015 C019 C016 113.3(4) . . ?
C015 C019 H019 123.3 . . ?
C016 C019 H019 123.3 . . ?
C015 C01A H01D 109.5 . . ?
C015 C01A H01E 109.5 . . ?
C015 C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.5 . . ?
H01E C01A H01F 109.5 . . ?
F010 C01B C013 112.1(8) . . ?
F010 C01B F018 100.7(10) . . ?
F014 C01B F010 102.9(13) . . ?
F014 C01B C013 117.0(10) . . ?
F014 C01B F018 110.3(11) . . ?
F018 C01B C013 112.4(6) . . ?
F3 C01B C013 113.7(6) . . ?
F3 C01B F4 120.1(11) . . ?
F3 C01B F18 95.7(9) . . ?
F4 C01B C013 112.4(9) . . ?
F4 C01B F18 103.2(11) . . ?
F18 C01B C013 109.1(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
