# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_lei1
_database_code_depnum_ccdc_archive 'CCDC 1911230'
loop_
_audit_author_name
_audit_author_address
'Suning Wang'
;Queens University
Canada
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H36 B Cl3 F5 N'
_chemical_formula_weight         850.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2594(11)
_cell_length_b                   24.311(2)
_cell_length_c                   20.696(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.933(5)
_cell_angle_gamma                90
_cell_volume                     4115.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    907
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      21.34

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   0.590
_exptl_transmission_factor_max   0.740
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.282
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64838
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         27.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9101
_reflns_number_gt                4879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²+3.7965P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9101
_refine_ls_number_parameters     539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001

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
B1 B 0.2249(5) 0.27953(16) 0.23220(18) 0.0391(9) Uani 1 1 d . . . . .
N1 N 0.7863(3) 0.44005(10) 0.51862(11) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.7506(4) 0.35042(12) 0.50287(14) 0.0357(7) Uani 1 1 d . . . . .
C2 C 0.6558(4) 0.37852(12) 0.45075(14) 0.0334(7) Uani 1 1 d . . . . .
C3 C 0.6769(4) 0.43463(12) 0.46169(13) 0.0308(7) Uani 1 1 d . . . . .
C4 C 0.8319(4) 0.38886(12) 0.54487(14) 0.0341(7) Uani 1 1 d . . . . .
C5 C 0.6089(4) 0.48476(12) 0.43163(14) 0.0311(7) Uani 1 1 d . . . . .
C6 C 0.4822(4) 0.48391(13) 0.37884(15) 0.0364(7) Uani 1 1 d . . . . .
H6 H 0.4395 0.4496 0.3625 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4188(4) 0.53178(14) 0.35043(16) 0.0417(8) Uani 1 1 d . . . . .
H7 H 0.3338 0.5303 0.3145 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4785(4) 0.58205(14) 0.37399(16) 0.0440(9) Uani 1 1 d . . . . .
H8 H 0.4356 0.6151 0.3539 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6002(4) 0.58431(13) 0.42662(16) 0.0425(8) Uani 1 1 d . . . . .
H9 H 0.6395 0.6191 0.4428 0.051 Uiso 1 1 calc R U . . .
C10 C 0.6671(4) 0.53619(12) 0.45684(14) 0.0329(7) Uani 1 1 d . . . . .
C11 C 0.7913(4) 0.53856(12) 0.51469(15) 0.0344(7) Uani 1 1 d . . . . .
C12 C 0.8565(4) 0.58729(14) 0.54370(17) 0.0442(8) Uani 1 1 d . . . . .
H12 H 0.8239 0.6216 0.5242 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9675(5) 0.58636(15) 0.60021(18) 0.0495(9) Uani 1 1 d . . . . .
H13 H 1.0093 0.6200 0.6190 0.059 Uiso 1 1 calc R U . . .
C14 C 1.0180(4) 0.53762(15) 0.62958(16) 0.0446(8) Uani 1 1 d . . . . .
H14 H 1.0936 0.5379 0.6686 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9596(4) 0.48732(14) 0.60278(15) 0.0371(7) Uani 1 1 d . . . . .
C16 C 1.0066(4) 0.43468(15) 0.63076(16) 0.0437(8) Uani 1 1 d . . . . .
H16 H 1.0829 0.4331 0.6695 0.052 Uiso 1 1 calc R U . . .
C17 C 0.9450(4) 0.38751(14) 0.60336(15) 0.0400(8) Uani 1 1 d . . . . .
H17 H 0.9773 0.3532 0.6231 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8458(4) 0.48935(12) 0.54535(14) 0.0319(7) Uani 1 1 d . . . . .
C19 C 0.5531(4) 0.35125(12) 0.39531(14) 0.0330(7) Uani 1 1 d . . . . .
C20 C 0.5780(4) 0.36136(13) 0.33097(15) 0.0369(7) Uani 1 1 d . . . . .
H20 H 0.6653 0.3845 0.3224 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4766(4) 0.33804(12) 0.27973(15) 0.0374(8) Uani 1 1 d . . . . .
H21 H 0.4938 0.3462 0.2363 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3494(4) 0.30271(12) 0.28995(15) 0.0351(7) Uani 1 1 d . . . . .
C23 C 0.3319(4) 0.29068(13) 0.35455(15) 0.0391(8) Uani 1 1 d . . . . .
H23 H 0.2500 0.2653 0.3633 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4313(4) 0.31489(13) 0.40647(15) 0.0377(8) Uani 1 1 d . . . . .
H24 H 0.4155 0.3064 0.4500 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1929(4) 0.31377(14) 0.16735(16) 0.0417(8) Uani 1 1 d . . . . .
C26 C 0.1560(5) 0.37057(15) 0.16844(17) 0.0477(9) Uani 1 1 d . . . . .
C27 C 0.1417(5) 0.40159(17) 0.11105(19) 0.0593(11) Uani 1 1 d . . . . .
H27 H 0.1158 0.4396 0.1128 0.071 Uiso 1 1 calc R U . . .
C28 C 0.1641(6) 0.3785(2) 0.05179(19) 0.0680(12) Uani 1 1 d . . . . .
C29 C 0.1965(5) 0.32300(19) 0.05049(18) 0.0632(12) Uani 1 1 d . . . . .
H29 H 0.2104 0.3064 0.0100 0.076 Uiso 1 1 calc R U . . .
C30 C 0.2099(4) 0.29022(16) 0.10592(16) 0.0475(9) Uani 1 1 d . . . . .
C31 C 0.2463(5) 0.22987(16) 0.09888(19) 0.0604(11) Uani 1 1 d . . . . .
H31A H 0.2169 0.2188 0.0532 0.091 Uiso 1 1 calc R U . . .
H31B H 0.1827 0.2083 0.1265 0.091 Uiso 1 1 calc R U . . .
H31C H 0.3632 0.2233 0.1124 0.091 Uiso 1 1 calc R U . . .
C32 C 0.1206(6) 0.39990(16) 0.22938(19) 0.0602(11) Uani 1 1 d . . . . .
H32A H 0.2151 0.4225 0.2467 0.090 Uiso 1 1 calc R U . . .
H32B H 0.0995 0.3727 0.2622 0.090 Uiso 1 1 calc R U . . .
H32C H 0.0245 0.4235 0.2188 0.090 Uiso 1 1 calc R U . . .
C33 C 0.1508(8) 0.4133(2) -0.0097(2) 0.107(2) Uani 1 1 d . . . . .
H33A H 0.1707 0.3902 -0.0466 0.161 Uiso 1 1 calc R U . . .
H33B H 0.2322 0.4429 -0.0036 0.161 Uiso 1 1 calc R U . . .
H33C H 0.0410 0.4293 -0.0184 0.161 Uiso 1 1 calc R U . . .
C34 C 0.1380(4) 0.22401(13) 0.24665(15) 0.0381(8) Uani 1 1 d . . . . .
C35 C -0.0324(4) 0.22220(14) 0.24719(16) 0.0424(8) Uani 1 1 d . . . . .
C36 C -0.1055(4) 0.17408(15) 0.26523(16) 0.0464(9) Uani 1 1 d . . . . .
H36 H -0.2206 0.1735 0.2647 0.056 Uiso 1 1 calc R U . . .
C37 C -0.0172(5) 0.12740(15) 0.28379(16) 0.0460(9) Uani 1 1 d . . . . .
C38 C 0.1497(5) 0.12907(14) 0.28343(17) 0.0471(9) Uani 1 1 d . . . . .
H38 H 0.2126 0.0972 0.2960 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2282(4) 0.17576(14) 0.26536(16) 0.0421(8) Uani 1 1 d . . . . .
C40 C 0.4112(5) 0.17361(15) 0.2664(2) 0.0542(10) Uani 1 1 d . . . . .
H40A H 0.4653 0.1878 0.3082 0.081 Uiso 1 1 calc R U . . .
H40B H 0.4420 0.1961 0.2307 0.081 Uiso 1 1 calc R U . . .
H40C H 0.4452 0.1355 0.2609 0.081 Uiso 1 1 calc R U . . .
C41 C -0.0986(5) 0.07567(17) 0.3039(2) 0.0634(11) Uani 1 1 d . . . . .
H41A H -0.0536 0.0661 0.3488 0.095 Uiso 1 1 calc R U . . .
H41B H -0.0783 0.0455 0.2746 0.095 Uiso 1 1 calc R U . . .
H41C H -0.2165 0.0819 0.3012 0.095 Uiso 1 1 calc R U . . .
C42 C -0.1351(5) 0.27309(17) 0.2333(2) 0.0576(10) Uani 1 1 d . . . . .
H42A H -0.2509 0.2628 0.2259 0.086 Uiso 1 1 calc R U . . .
H42B H -0.1059 0.2914 0.1943 0.086 Uiso 1 1 calc R U . . .
H42C H -0.1154 0.2982 0.2706 0.086 Uiso 1 1 calc R U . . .
C43 C 0.7604(4) 0.28976(13) 0.50878(15) 0.0410(8) Uani 1 1 d . . . . .
C44 C 0.8130(6) 0.25773(16) 0.46093(18) 0.0653(13) Uani 1 1 d . . . . .
C45 C 0.8013(8) 0.20124(17) 0.46069(19) 0.0861(18) Uani 1 1 d . . . . .
C46 C 0.7392(7) 0.17493(15) 0.5097(2) 0.0726(14) Uani 1 1 d . . . . .
C47 C 0.6886(5) 0.20454(14) 0.55914(18) 0.0516(10) Uani 1 1 d . . . . .
C48 C 0.7014(4) 0.26128(13) 0.55808(16) 0.0408(8) Uani 1 1 d . . . . .
C49 C 0.5444(6) 0.02723(18) 0.6339(2) 0.0668(12) Uani 1 1 d . . . . .
H49 H 0.4877 0.0626 0.6205 0.080 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5324(2) 0.01544(6) 0.71601(6) 0.0937(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4463(2) -0.02647(7) 0.58722(7) 0.1056(5) Uani 1 1 d . . . . .
Cl3 Cl 0.74677(19) 0.03178(7) 0.62039(8) 0.1100(5) Uani 1 1 d . . . . .
F1 F 0.6488(3) 0.28940(8) 0.60720(10) 0.0569(6) Uani 1 1 d . . . . .
F2 F 0.6251(3) 0.17893(9) 0.60745(12) 0.0730(7) Uani 1 1 d . . . . .
F3 F 0.7252(5) 0.11993(9) 0.50906(13) 0.1127(13) Uani 1 1 d . . . . .
F4 F 0.8533(7) 0.17197(11) 0.41291(14) 0.157(2) Uani 1 1 d . . . . .
F5 F 0.8762(4) 0.28166(10) 0.41156(12) 0.1016(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C22 1.570(5) . ?
B1 C25 1.570(5) . ?
B1 C34 1.577(5) . ?
N1 C18 1.382(4) . ?
N1 C3 1.388(4) . ?
N1 C4 1.389(4) . ?
C1 C4 1.385(4) . ?
C1 C2 1.418(4) . ?
C1 C43 1.481(4) . ?
C2 C3 1.390(4) . ?
C2 C19 1.485(4) . ?
C3 C5 1.446(4) . ?
C4 C17 1.424(4) . ?
C5 C6 1.405(4) . ?
C5 C10 1.413(4) . ?
C6 C7 1.374(4) . ?
C7 C8 1.381(5) . ?
C8 C9 1.377(5) . ?
C9 C10 1.404(4) . ?
C10 C11 1.466(4) . ?
C11 C18 1.399(4) . ?
C11 C12 1.402(4) . ?
C12 C13 1.383(5) . ?
C13 C14 1.370(5) . ?
C14 C15 1.401(5) . ?
C15 C18 1.411(4) . ?
C15 C16 1.436(5) . ?
C16 C17 1.348(5) . ?
C19 C24 1.382(4) . ?
C19 C20 1.397(4) . ?
C20 C21 1.379(4) . ?
C21 C22 1.396(5) . ?
C22 C23 1.396(4) . ?
C23 C24 1.390(4) . ?
C25 C26 1.415(5) . ?
C25 C30 1.419(5) . ?
C26 C27 1.398(5) . ?
C26 C32 1.512(5) . ?
C27 C28 1.385(6) . ?
C28 C29 1.376(6) . ?
C28 C33 1.520(6) . ?
C29 C30 1.389(5) . ?
C30 C31 1.509(5) . ?
C34 C35 1.409(5) . ?
C34 C39 1.415(5) . ?
C35 C36 1.391(5) . ?
C35 C42 1.505(5) . ?
C36 C37 1.375(5) . ?
C37 C38 1.380(5) . ?
C37 C41 1.511(5) . ?
C38 C39 1.384(5) . ?
C39 C40 1.510(5) . ?
C43 C48 1.376(5) . ?
C43 C44 1.377(5) . ?
C44 F5 1.342(5) . ?
C44 C45 1.377(6) . ?
C45 F4 1.336(5) . ?
C45 C46 1.357(7) . ?
C46 F3 1.342(4) . ?
C46 C47 1.364(6) . ?
C47 F2 1.344(4) . ?
C47 C48 1.384(5) . ?
C48 F1 1.346(4) . ?
C49 Cl3 1.736(5) . ?
C49 Cl1 1.740(4) . ?
C49 Cl2 1.754(5) . ?

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
C22 B1 C25 118.4(3) . . ?
C22 B1 C34 115.5(3) . . ?
C25 B1 C34 126.1(3) . . ?
C18 N1 C3 125.2(2) . . ?
C18 N1 C4 124.0(2) . . ?
C3 N1 C4 110.9(2) . . ?
C4 C1 C2 108.7(3) . . ?
C4 C1 C43 127.1(3) . . ?
C2 C1 C43 124.1(3) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 C19 127.5(3) . . ?
C1 C2 C19 124.7(3) . . ?
N1 C3 C2 106.5(2) . . ?
N1 C3 C5 117.0(3) . . ?
C2 C3 C5 136.4(3) . . ?
C1 C4 N1 106.1(2) . . ?
C1 C4 C17 136.3(3) . . ?
N1 C4 C17 117.6(3) . . ?
C6 C5 C10 118.6(3) . . ?
C6 C5 C3 121.7(3) . . ?
C10 C5 C3 119.7(3) . . ?
C7 C6 C5 121.3(3) . . ?
C6 C7 C8 120.1(3) . . ?
C9 C8 C7 120.0(3) . . ?
C8 C9 C10 121.3(3) . . ?
C9 C10 C5 118.7(3) . . ?
C9 C10 C11 121.3(3) . . ?
C5 C10 C11 120.0(3) . . ?
C18 C11 C12 116.6(3) . . ?
C18 C11 C10 118.8(3) . . ?
C12 C11 C10 124.6(3) . . ?
C13 C12 C11 121.3(3) . . ?
C14 C13 C12 121.0(3) . . ?
C13 C14 C15 120.8(3) . . ?
C14 C15 C18 117.1(3) . . ?
C14 C15 C16 124.0(3) . . ?
C18 C15 C16 118.9(3) . . ?
C17 C16 C15 121.6(3) . . ?
C16 C17 C4 120.2(3) . . ?
N1 C18 C11 119.1(3) . . ?
N1 C18 C15 117.8(3) . . ?
C11 C18 C15 123.2(3) . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 C2 120.5(3) . . ?
C20 C19 C2 121.0(3) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 C22 121.8(3) . . ?
C23 C22 C21 117.0(3) . . ?
C23 C22 B1 120.7(3) . . ?
C21 C22 B1 122.2(3) . . ?
C24 C23 C22 121.6(3) . . ?
C19 C24 C23 120.5(3) . . ?
C26 C25 C30 117.1(3) . . ?
C26 C25 B1 121.0(3) . . ?
C30 C25 B1 121.7(3) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 C32 116.8(3) . . ?
C25 C26 C32 122.7(3) . . ?
C28 C27 C26 121.8(4) . . ?
C29 C28 C27 117.8(4) . . ?
C29 C28 C33 121.4(4) . . ?
C27 C28 C33 120.8(5) . . ?
C28 C29 C30 122.7(4) . . ?
C29 C30 C25 120.2(4) . . ?
C29 C30 C31 118.2(3) . . ?
C25 C30 C31 121.6(3) . . ?
C35 C34 C39 117.4(3) . . ?
C35 C34 B1 120.6(3) . . ?
C39 C34 B1 121.7(3) . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 C42 119.2(3) . . ?
C34 C35 C42 120.6(3) . . ?
C37 C36 C35 122.4(3) . . ?
C36 C37 C38 117.8(3) . . ?
C36 C37 C41 121.7(4) . . ?
C38 C37 C41 120.6(4) . . ?
C37 C38 C39 122.1(3) . . ?
C38 C39 C34 120.3(3) . . ?
C38 C39 C40 118.3(3) . . ?
C34 C39 C40 121.4(3) . . ?
C48 C43 C44 115.3(3) . . ?
C48 C43 C1 122.8(3) . . ?
C44 C43 C1 121.5(3) . . ?
F5 C44 C43 119.8(3) . . ?
F5 C44 C45 117.7(4) . . ?
C43 C44 C45 122.5(4) . . ?
F4 C45 C46 119.7(4) . . ?
F4 C45 C44 120.3(4) . . ?
C46 C45 C44 120.1(4) . . ?
F3 C46 C45 120.2(4) . . ?
F3 C46 C47 119.9(4) . . ?
C45 C46 C47 119.9(3) . . ?
F2 C47 C46 120.4(3) . . ?
F2 C47 C48 120.8(3) . . ?
C46 C47 C48 118.8(4) . . ?
F1 C48 C43 119.2(3) . . ?
F1 C48 C47 117.4(3) . . ?
C43 C48 C47 123.3(3) . . ?
Cl3 C49 Cl1 110.7(3) . . ?
Cl3 C49 Cl2 109.9(3) . . ?
Cl1 C49 Cl2 109.3(2) . . ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_ky54
_database_code_depnum_ccdc_archive 'CCDC 1911231'
loop_
_audit_author_name
_audit_author_address
'Suning Wang'
;Queens University
Canada
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H39 B Cl3 F3 N2'
_chemical_formula_weight         829.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   8.5885(6)
_cell_length_b                   14.6907(12)
_cell_length_c                   16.3399(13)
_cell_angle_alpha                93.829(3)
_cell_angle_beta                 94.403(3)
_cell_angle_gamma                98.387(3)
_cell_volume                     2027.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4500
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.64

_exptl_crystal_description       plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   0.601
_exptl_transmission_factor_max   0.745
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.278
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67617
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_av_R_equivalents  0.1615
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10119
_reflns_number_gt                4216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²+1.7800P] 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         10119
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2054
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2983
_refine_ls_wR_factor_gt          0.1959
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
B1 B 0.7925(5) 0.5939(3) 0.8253(3) 0.0354(10) Uani 1 1 d . . . . .
N1 N 0.6538(4) 0.8420(2) 0.67041(19) 0.0348(7) Uani 1 1 d . . . . .
N2 N 0.4420(4) 0.5583(2) 0.59447(19) 0.0383(8) Uani 1 1 d . . . . .
C1 C 0.5773(4) 0.7384(3) 0.7586(2) 0.0357(9) Uani 1 1 d . . . . .
C2 C 0.5122(4) 0.7038(3) 0.6779(2) 0.0350(9) Uani 1 1 d . . . . .
C3 C 0.5589(4) 0.7692(3) 0.6230(2) 0.0351(9) Uani 1 1 d . . . . .
C4 C 0.6632(5) 0.8249(3) 0.7527(2) 0.0362(9) Uani 1 1 d . . . . .
C5 C 0.5237(5) 0.7833(3) 0.5370(2) 0.0394(9) Uani 1 1 d . . . . .
C6 C 0.4120(5) 0.7225(3) 0.4858(2) 0.0451(10) Uani 1 1 d . . . . .
H6 H 0.3594 0.6688 0.5070 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3766(6) 0.7391(3) 0.4048(3) 0.0547(12) Uani 1 1 d . . . . .
H7 H 0.3000 0.6970 0.3708 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4520(7) 0.8166(4) 0.3732(3) 0.0641(14) Uani 1 1 d . . . . .
H8 H 0.4286 0.8269 0.3171 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5598(6) 0.8787(3) 0.4216(3) 0.0585(13) Uani 1 1 d . . . . .
H9 H 0.6084 0.9326 0.3992 0.070 Uiso 1 1 calc R U . . .
C10 C 0.6000(5) 0.8637(3) 0.5045(3) 0.0449(10) Uani 1 1 d . . . . .
C11 C 0.7123(5) 0.9318(3) 0.5572(3) 0.0449(10) Uani 1 1 d . . . . .
C12 C 0.8018(6) 1.0094(3) 0.5303(3) 0.0626(14) Uani 1 1 d . . . . .
H12 H 0.7944 1.0189 0.4733 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8996(7) 1.0718(3) 0.5835(3) 0.0666(15) Uani 1 1 d . . . . .
H13 H 0.9589 1.1237 0.5627 0.080 Uiso 1 1 calc R U . . .
C14 C 0.9142(6) 1.0615(3) 0.6662(3) 0.0539(12) Uani 1 1 d . . . . .
H14 H 0.9817 1.1064 0.7022 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8302(5) 0.9854(3) 0.6974(3) 0.0431(10) Uani 1 1 d . . . . .
C16 C 0.8376(5) 0.9685(3) 0.7836(3) 0.0446(10) Uani 1 1 d . . . . .
H16 H 0.9018 1.0119 0.8224 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7552(5) 0.8924(3) 0.8100(3) 0.0422(10) Uani 1 1 d . . . . .
H17 H 0.7587 0.8839 0.8672 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7318(5) 0.9205(3) 0.6409(2) 0.0379(9) Uani 1 1 d . . . . .
C19 C 0.5624(4) 0.6975(3) 0.8393(2) 0.0343(9) Uani 1 1 d . . . . .
C20 C 0.4561(5) 0.7310(3) 0.8899(2) 0.0401(9) Uani 1 1 d . . . . .
H20 H 0.3961 0.7759 0.8707 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4360(5) 0.7006(3) 0.9667(3) 0.0444(10) Uani 1 1 d . . . . .
H21 H 0.3635 0.7248 1.0001 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5215(5) 0.6350(3) 0.9951(2) 0.0430(10) Uani 1 1 d . . . . .
H22 H 0.5095 0.6142 1.0484 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6252(5) 0.5994(3) 0.9451(2) 0.0402(9) Uani 1 1 d . . . . .
H23 H 0.6806 0.5525 0.9644 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6511(4) 0.6301(3) 0.8675(2) 0.0349(9) Uani 1 1 d . . . . .
C25 C 0.4101(4) 0.6131(3) 0.6588(2) 0.0348(9) Uani 1 1 d . . . . .
C26 C 0.2876(4) 0.5865(3) 0.7075(2) 0.0369(9) Uani 1 1 d . . . . .
H26 H 0.2668 0.6268 0.7519 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1972(5) 0.5010(3) 0.6903(3) 0.0406(10) Uani 1 1 d . . . . .
H27 H 0.1123 0.4815 0.7222 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2324(5) 0.4441(3) 0.6258(2) 0.0403(9) Uani 1 1 d . . . . .
C29 C 0.3526(5) 0.4756(3) 0.5794(2) 0.0395(9) Uani 1 1 d . . . . .
H29 H 0.3733 0.4365 0.5340 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1362(6) 0.3509(3) 0.6070(3) 0.0559(12) Uani 1 1 d . . . . .
C31 C 0.8171(5) 0.4909(3) 0.8361(2) 0.0357(9) Uani 1 1 d . . . . .
C32 C 0.6921(5) 0.4183(3) 0.8140(2) 0.0395(9) Uani 1 1 d . . . . .
C33 C 0.7123(5) 0.3270(3) 0.8245(2) 0.0434(10) Uani 1 1 d . . . . .
H33 H 0.6258 0.2792 0.8092 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8542(5) 0.3036(3) 0.8565(2) 0.0431(10) Uani 1 1 d . . . . .
C35 C 0.9765(5) 0.3749(3) 0.8784(2) 0.0423(10) Uani 1 1 d . . . . .
H35 H 1.0745 0.3607 0.9010 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9620(5) 0.4669(3) 0.8688(2) 0.0374(9) Uani 1 1 d . . . . .
C37 C 1.1043(5) 0.5379(3) 0.8992(3) 0.0433(10) Uani 1 1 d . . . . .
H37A H 1.0943 0.5602 0.9562 0.065 Uiso 1 1 calc R U . . .
H37B H 1.1102 0.5897 0.8643 0.065 Uiso 1 1 calc R U . . .
H37C H 1.2005 0.5095 0.8969 0.065 Uiso 1 1 calc R U . . .
C38 C 0.5338(5) 0.4338(3) 0.7759(3) 0.0487(11) Uani 1 1 d . . . . .
H38A H 0.4743 0.3748 0.7518 0.073 Uiso 1 1 calc R U . . .
H38B H 0.5492 0.4766 0.7327 0.073 Uiso 1 1 calc R U . . .
H38C H 0.4748 0.4600 0.8183 0.073 Uiso 1 1 calc R U . . .
C39 C 0.8712(6) 0.2048(3) 0.8653(3) 0.0587(13) Uani 1 1 d . . . . .
H39A H 0.9831 0.1997 0.8771 0.088 Uiso 1 1 calc R U . . .
H39B H 0.8299 0.1679 0.8139 0.088 Uiso 1 1 calc R U . . .
H39C H 0.8118 0.1821 0.9105 0.088 Uiso 1 1 calc R U . . .
C40 C 0.9088(4) 0.6641(3) 0.7810(2) 0.0376(9) Uani 1 1 d . . . . .
C41 C 0.9236(5) 0.6513(3) 0.6960(2) 0.0413(10) Uani 1 1 d . . . . .
C42 C 1.0205(5) 0.7186(3) 0.6581(3) 0.0493(11) Uani 1 1 d . . . . .
H42 H 1.0272 0.7105 0.6004 0.059 Uiso 1 1 calc R U . . .
C43 C 1.1061(5) 0.7958(3) 0.7014(3) 0.0511(11) Uani 1 1 d . . . . .
C44 C 1.0949(5) 0.8055(3) 0.7852(3) 0.0467(11) Uani 1 1 d . . . . .
H44 H 1.1560 0.8571 0.8164 0.056 Uiso 1 1 calc R U . . .
C45 C 0.9983(5) 0.7430(3) 0.8256(3) 0.0408(10) Uani 1 1 d . . . . .
C46 C 0.9939(5) 0.7605(3) 0.9169(3) 0.0484(11) Uani 1 1 d . . . . .
H46A H 1.0492 0.7163 0.9454 0.073 Uiso 1 1 calc R U . . .
H46B H 0.8838 0.7533 0.9305 0.073 Uiso 1 1 calc R U . . .
H46C H 1.0458 0.8235 0.9345 0.073 Uiso 1 1 calc R U . . .
C47 C 0.8356(5) 0.5687(3) 0.6444(3) 0.0505(11) Uani 1 1 d . . . . .
H47A H 0.7300 0.5810 0.6258 0.076 Uiso 1 1 calc R U . . .
H47B H 0.8260 0.5150 0.6772 0.076 Uiso 1 1 calc R U . . .
H47C H 0.8933 0.5561 0.5964 0.076 Uiso 1 1 calc R U . . .
C48 C 1.2078(7) 0.8675(3) 0.6595(4) 0.0724(16) Uani 1 1 d . . . . .
H48A H 1.1618 0.9247 0.6610 0.109 Uiso 1 1 calc R U . . .
H48B H 1.2138 0.8451 0.6022 0.109 Uiso 1 1 calc R U . . .
H48C H 1.3143 0.8793 0.6881 0.109 Uiso 1 1 calc R U . . .
C49 C 0.3542(9) 0.0962(6) 0.9102(6) 0.120(3) Uani 1 1 d . . . . .
H49 H 0.4158 0.1406 0.9542 0.144 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2943(3) 0.1593(2) 0.82708(19) 0.1544(10) Uani 1 1 d . . . . .
Cl2 Cl 0.1943(2) 0.03863(15) 0.95087(12) 0.1096(7) Uani 1 1 d . . . . .
Cl3 Cl 0.4795(3) 0.02234(19) 0.8722(2) 0.1761(14) Uani 1 1 d . . . . .
F1 F 0.185(2) 0.3002(13) 0.5607(13) 0.138(8) Uani 0.5 1 d . . P A 1
F2 F 0.0901(18) 0.3110(11) 0.6679(8) 0.089(5) Uani 0.5 1 d . . P A 1
F3 F 0.0005(17) 0.3618(13) 0.5632(9) 0.080(4) Uani 0.5 1 d . . P A 1
F1A F 0.169(2) 0.2940(13) 0.6705(12) 0.122(7) Uani 0.5 1 d . . P A 2
F2A F -0.015(2) 0.3469(13) 0.5955(13) 0.129(9) Uani 0.5 1 d . . P A 2
F3A F 0.1946(12) 0.2987(9) 0.5436(9) 0.051(2) Uani 0.5 1 d . . 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
B1 C31 1.577(6) . ?
B1 C40 1.580(6) . ?
B1 C24 1.581(6) . ?
N1 C4 1.383(5) . ?
N1 C18 1.382(5) . ?
N1 C3 1.395(5) . ?
N2 C29 1.336(5) . ?
N2 C25 1.351(5) . ?
C1 C4 1.386(5) . ?
C1 C2 1.422(5) . ?
C1 C19 1.492(5) . ?
C2 C3 1.395(5) . ?
C2 C25 1.485(5) . ?
C3 C5 1.450(5) . ?
C4 C17 1.421(5) . ?
C5 C6 1.395(6) . ?
C5 C10 1.420(6) . ?
C6 C7 1.381(6) . ?
C7 C8 1.377(7) . ?
C8 C9 1.363(7) . ?
C9 C10 1.412(6) . ?
C10 C11 1.465(6) . ?
C11 C18 1.389(6) . ?
C11 C12 1.395(6) . ?
C12 C13 1.364(7) . ?
C13 C14 1.368(7) . ?
C14 C15 1.389(6) . ?
C15 C18 1.415(6) . ?
C15 C16 1.444(6) . ?
C16 C17 1.349(6) . ?
C19 C20 1.397(5) . ?
C19 C24 1.414(5) . ?
C20 C21 1.375(6) . ?
C21 C22 1.377(6) . ?
C22 C23 1.386(6) . ?
C23 C24 1.397(5) . ?
C25 C26 1.393(5) . ?
C26 C27 1.377(6) . ?
C27 C28 1.380(6) . ?
C28 C29 1.373(6) . ?
C28 C30 1.492(6) . ?
C30 F1 1.168(19) . ?
C30 F2 1.249(14) . ?
C30 F2A 1.288(17) . ?
C30 F3 1.355(17) . ?
C30 F3A 1.414(15) . ?
C30 F1A 1.412(17) . ?
C31 C32 1.405(6) . ?
C31 C36 1.418(5) . ?
C32 C33 1.398(6) . ?
C32 C38 1.505(6) . ?
C33 C34 1.387(6) . ?
C34 C35 1.378(6) . ?
C34 C39 1.495(6) . ?
C35 C36 1.394(6) . ?
C36 C37 1.515(6) . ?
C40 C41 1.408(6) . ?
C40 C45 1.416(6) . ?
C41 C42 1.405(6) . ?
C41 C47 1.501(6) . ?
C42 C43 1.378(7) . ?
C43 C44 1.379(6) . ?
C43 C48 1.503(6) . ?
C44 C45 1.382(6) . ?
C45 C46 1.502(6) . ?
C49 Cl2 1.709(9) . ?
C49 Cl3 1.754(8) . ?
C49 Cl1 1.780(10) . ?

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
C31 B1 C40 123.5(3) . . ?
C31 B1 C24 117.6(4) . . ?
C40 B1 C24 118.7(3) . . ?
C4 N1 C18 123.4(3) . . ?
C4 N1 C3 110.7(3) . . ?
C18 N1 C3 125.9(3) . . ?
C29 N2 C25 117.4(3) . . ?
C4 C1 C2 107.5(3) . . ?
C4 C1 C19 121.7(3) . . ?
C2 C1 C19 130.7(4) . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 C25 127.5(3) . . ?
C1 C2 C25 123.8(3) . . ?
C2 C3 N1 105.8(3) . . ?
C2 C3 C5 137.6(4) . . ?
N1 C3 C5 116.2(3) . . ?
N1 C4 C1 107.3(3) . . ?
N1 C4 C17 118.2(4) . . ?
C1 C4 C17 134.5(4) . . ?
C6 C5 C10 118.7(4) . . ?
C6 C5 C3 122.1(4) . . ?
C10 C5 C3 119.1(4) . . ?
C7 C6 C5 121.0(4) . . ?
C6 C7 C8 120.1(5) . . ?
C9 C8 C7 120.7(4) . . ?
C8 C9 C10 120.8(5) . . ?
C9 C10 C5 118.6(4) . . ?
C9 C10 C11 120.8(4) . . ?
C5 C10 C11 120.6(4) . . ?
C18 C11 C12 116.2(4) . . ?
C18 C11 C10 118.7(4) . . ?
C12 C11 C10 125.1(4) . . ?
C13 C12 C11 121.9(5) . . ?
C12 C13 C14 121.4(5) . . ?
C13 C14 C15 120.0(4) . . ?
C14 C15 C18 117.6(4) . . ?
C14 C15 C16 124.1(4) . . ?
C18 C15 C16 118.3(4) . . ?
C17 C16 C15 121.3(4) . . ?
C16 C17 C4 120.3(4) . . ?
N1 C18 C11 118.8(4) . . ?
N1 C18 C15 118.3(4) . . ?
C11 C18 C15 122.9(4) . . ?
C20 C19 C24 119.2(4) . . ?
C20 C19 C1 116.5(3) . . ?
C24 C19 C1 124.3(3) . . ?
C21 C20 C19 121.8(4) . . ?
C20 C21 C22 119.7(4) . . ?
C21 C22 C23 119.4(4) . . ?
C22 C23 C24 122.4(4) . . ?
C23 C24 C19 117.4(4) . . ?
C23 C24 B1 115.4(3) . . ?
C19 C24 B1 126.7(3) . . ?
N2 C25 C26 122.3(4) . . ?
N2 C25 C2 117.8(3) . . ?
C26 C25 C2 119.9(3) . . ?
C27 C26 C25 119.0(4) . . ?
C26 C27 C28 118.7(4) . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 C30 121.7(4) . . ?
C27 C28 C30 119.2(4) . . ?
N2 C29 C28 123.5(4) . . ?
F1 C30 F2 111.1(14) . . ?
F1 C30 F3 99.9(13) . . ?
F2 C30 F3 103.9(10) . . ?
F2A C30 F3A 111.3(10) . . ?
F2A C30 F1A 108.0(12) . . ?
F3A C30 F1A 96.5(10) . . ?
F1 C30 C28 116.5(10) . . ?
F2 C30 C28 115.6(8) . . ?
F2A C30 C28 117.3(9) . . ?
F3 C30 C28 107.7(9) . . ?
F3A C30 C28 112.2(6) . . ?
F1A C30 C28 109.4(9) . . ?
C32 C31 C36 117.1(4) . . ?
C32 C31 B1 120.2(3) . . ?
C36 C31 B1 122.7(4) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 C38 116.9(4) . . ?
C31 C32 C38 122.5(4) . . ?
C34 C33 C32 122.3(4) . . ?
C35 C34 C33 117.1(4) . . ?
C35 C34 C39 122.4(4) . . ?
C33 C34 C39 120.4(4) . . ?
C34 C35 C36 122.6(4) . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 C37 116.5(4) . . ?
C31 C36 C37 123.0(4) . . ?
C41 C40 C45 118.2(4) . . ?
C41 C40 B1 121.0(4) . . ?
C45 C40 B1 120.8(4) . . ?
C42 C41 C40 119.1(4) . . ?
C42 C41 C47 119.2(4) . . ?
C40 C41 C47 121.7(4) . . ?
C43 C42 C41 122.6(4) . . ?
C44 C43 C42 117.4(4) . . ?
C44 C43 C48 120.9(5) . . ?
C42 C43 C48 121.7(5) . . ?
C43 C44 C45 122.7(4) . . ?
C44 C45 C40 119.9(4) . . ?
C44 C45 C46 118.3(4) . . ?
C40 C45 C46 121.8(4) . . ?
Cl2 C49 Cl3 112.9(5) . . ?
Cl2 C49 Cl1 111.1(4) . . ?
Cl3 C49 Cl1 107.0(5) . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.075

