# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cxy1575_0m
_database_code_depnum_ccdc_archive 'CCDC 2059107'
loop_
_audit_author_name
_audit_author_address
'Guo-Qiang Chen'
;Shenzhen University
China
;
_audit_update_record             
;
2021-12-29 deposited with the CCDC.	2022-07-03 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H20 B Cl F15 N'
_chemical_formula_sum            'C37 H20 B Cl F15 N'
_chemical_formula_weight         809.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.9258(5)
_cell_length_b                   14.4818(7)
_cell_length_c                   23.2722(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.041(2)
_cell_angle_gamma                90
_cell_volume                     3587.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.8974.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67863
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5901
_reflns_number_total             8262
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+1.4712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1073
_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.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C43(H43), C45(H45), C46(H46), C42(H42), C56(H56), C53(H53),
 C55(H55), C54(H54)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.84124(5) 1.14547(3) 0.30142(2) 0.03688(14) Uani 1 1 d . . . . .
F36 F 0.48282(9) 0.73747(7) 0.37523(5) 0.0234(2) Uani 1 1 d . . . . .
F26 F 0.55874(9) 0.51301(7) 0.24176(4) 0.0239(2) Uani 1 1 d . . . . .
F22 F 0.91624(9) 0.49636(7) 0.40143(5) 0.0253(2) Uani 1 1 d . . . . .
F34 F 0.12281(9) 0.55491(8) 0.33778(5) 0.0291(3) Uani 1 1 d . . . . .
F35 F 0.23846(9) 0.71948(7) 0.36585(5) 0.0279(3) Uani 1 1 d . . . . .
F23 F 1.01244(9) 0.36894(8) 0.34357(5) 0.0295(3) Uani 1 1 d . . . . .
F32 F 0.50740(9) 0.41836(7) 0.33449(5) 0.0278(3) Uani 1 1 d . . . . .
F16 F 0.45907(10) 0.74210(8) 0.24524(5) 0.0300(3) Uani 1 1 d . . . . .
F33 F 0.26363(10) 0.40411(7) 0.32316(5) 0.0323(3) Uani 1 1 d . . . . .
F24 F 0.89311(10) 0.31658(8) 0.23316(5) 0.0321(3) Uani 1 1 d . . . . .
F25 F 0.66352(10) 0.39106(8) 0.18365(5) 0.0324(3) Uani 1 1 d . . . . .
F12 F 0.88122(10) 0.65485(9) 0.26175(5) 0.0341(3) Uani 1 1 d . . . . .
F15 F 0.42253(11) 0.73914(8) 0.12664(5) 0.0376(3) Uani 1 1 d . . . . .
F14 F 0.61513(14) 0.69670(10) 0.07556(5) 0.0495(4) Uani 1 1 d . . . . .
F13 F 0.84470(13) 0.65624(11) 0.14365(6) 0.0560(4) Uani 1 1 d . . . . .
N1 N 0.73981(14) 0.62283(11) 0.42252(6) 0.0186(3) Uani 1 1 d . . . . .
C35 C 0.30543(16) 0.64606(12) 0.35573(8) 0.0198(4) Uani 1 1 d . . . . .
C26 C 0.67241(16) 0.47939(12) 0.26953(8) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.69026(15) 0.68882(12) 0.32267(7) 0.0169(4) Uani 1 1 d . . . . .
C11 C 0.67123(16) 0.69814(12) 0.25765(8) 0.0188(4) Uani 1 1 d . . . . .
C21 C 0.72812(16) 0.50974(12) 0.32620(8) 0.0178(4) Uani 1 1 d . . . . .
C31 C 0.51042(15) 0.58045(12) 0.35187(7) 0.0176(4) Uani 1 1 d . . . . .
C23 C 0.90021(16) 0.40530(13) 0.31858(8) 0.0219(4) Uani 1 1 d . . . . .
C36 C 0.43292(15) 0.65346(12) 0.35965(7) 0.0178(4) Uani 1 1 d . . . . .
C32 C 0.44568(16) 0.49772(12) 0.34013(8) 0.0204(4) Uani 1 1 d . . . . .
C34 C 0.24669(15) 0.56245(13) 0.34241(8) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.55612(16) 0.72028(13) 0.22119(8) 0.0221(4) Uani 1 1 d . . . . .
C41 C 0.76737(17) 0.85168(13) 0.34664(8) 0.0217(4) Uani 1 1 d . . . . .
C22 C 0.84460(16) 0.47028(12) 0.34767(8) 0.0199(4) Uani 1 1 d . . . . .
C25 C 0.72417(17) 0.41583(13) 0.23821(8) 0.0233(4) Uani 1 1 d . . . . .
C33 C 0.31762(16) 0.48724(12) 0.33472(8) 0.0218(4) Uani 1 1 d . . . . .
C24 C 0.83987(17) 0.37828(12) 0.26295(9) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.73865(16) 0.75509(13) 0.36076(8) 0.0209(4) Uani 1 1 d . . . . .
C44 C 0.81381(17) 1.03214(13) 0.31983(8) 0.0248(4) Uani 1 1 d . . . . .
C12 C 0.76711(17) 0.67754(13) 0.22946(8) 0.0248(4) Uani 1 1 d . . . . .
C4 C 0.71252(17) 0.57654(14) 0.47831(8) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.75712(16) 0.72723(13) 0.42492(8) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.689166 0.755664 0.441540 0.026 Uiso 1 1 calc R U . . .
C51 C 0.88374(17) 0.75815(14) 0.46126(8) 0.0248(4) Uani 1 1 d . . . . .
C15 C 0.53611(18) 0.71901(13) 0.16050(8) 0.0270(4) Uani 1 1 d . . . . .
C52 C 0.99548(17) 0.72551(15) 0.44998(9) 0.0293(4) Uani 1 1 d . . . . .
H52 H 0.993798 0.682788 0.418835 0.035 Uiso 1 1 calc R U . . .
C6 C 0.59248(19) 0.61300(14) 0.49268(9) 0.0303(5) Uani 1 1 d . . . . .
H6A H 0.594430 0.680656 0.493262 0.045 Uiso 1 1 calc R U . . .
H6B H 0.585611 0.589980 0.531425 0.045 Uiso 1 1 calc R U . . .
H6C H 0.519975 0.591890 0.462616 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6334(2) 0.69723(14) 0.13473(8) 0.0327(5) Uani 1 1 d . . . . .
C7 C 0.70161(19) 0.47299(14) 0.46741(9) 0.0314(5) Uani 1 1 d . . . . .
H7A H 0.637160 0.460861 0.431468 0.047 Uiso 1 1 calc R U . . .
H7B H 0.678106 0.442675 0.500998 0.047 Uiso 1 1 calc R U . . .
H7C H 0.782524 0.448726 0.462726 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8981(2) 0.96493(14) 0.31381(10) 0.0351(5) Uani 1 1 d . . . . .
H43 H 0.971659 0.980118 0.300511 0.042 Uiso 1 1 calc R U . . .
C45 C 0.70759(19) 1.01143(14) 0.33922(10) 0.0347(5) Uani 1 1 d . . . . .
H45 H 0.650233 1.058838 0.343525 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7494(2) 0.67686(15) 0.16896(9) 0.0334(5) Uani 1 1 d . . . . .
C46 C 0.68469(18) 0.92119(15) 0.35242(10) 0.0338(5) Uani 1 1 d . . . . .
H46 H 0.610877 0.906649 0.365692 0.041 Uiso 1 1 calc R U . . .
C42 C 0.8746(2) 0.87449(14) 0.32736(10) 0.0348(5) Uani 1 1 d . . . . .
H42 H 0.932801 0.827467 0.323397 0.042 Uiso 1 1 calc R U . . .
C56 C 0.88818(19) 0.82276(17) 0.50520(9) 0.0368(5) Uani 1 1 d . . . . .
H56 H 0.812137 0.846650 0.512498 0.044 Uiso 1 1 calc R U . . .
B1 B 0.66131(18) 0.59490(14) 0.35470(9) 0.0173(4) Uani 1 1 d . . . . .
C53 C 1.10957(19) 0.75521(18) 0.48415(10) 0.0428(6) Uani 1 1 d . . . . .
H53 H 1.185956 0.732160 0.476743 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8219(2) 0.59520(19) 0.53096(10) 0.0468(7) Uani 1 1 d . . . . .
H5A H 0.901180 0.578947 0.520510 0.070 Uiso 1 1 calc R U . . .
H5B H 0.811584 0.557810 0.564652 0.070 Uiso 1 1 calc R U . . .
H5C H 0.822895 0.660780 0.541432 0.070 Uiso 1 1 calc R U . . .
C55 C 1.0020(2) 0.8532(2) 0.53879(10) 0.0525(7) Uani 1 1 d . . . . .
H55 H 1.003977 0.898250 0.568669 0.063 Uiso 1 1 calc R U . . .
C54 C 1.1122(2) 0.8181(2) 0.52881(11) 0.0542(7) Uani 1 1 d . . . . .
H54 H 1.190370 0.837259 0.552762 0.065 Uiso 1 1 calc R U . . .
H1 H 0.815(2) 0.6025(15) 0.4225(9) 0.034(6) Uiso 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
Cl1 C44 1.7393(19) . ?
F36 C36 1.3489(19) . ?
F26 C26 1.3546(19) . ?
F22 C22 1.371(2) . ?
F34 C34 1.3378(19) . ?
F35 C35 1.341(2) . ?
F23 C23 1.341(2) . ?
F32 C32 1.354(2) . ?
F16 C16 1.344(2) . ?
F33 C33 1.341(2) . ?
F24 C24 1.341(2) . ?
F25 C25 1.342(2) . ?
F12 C12 1.343(2) . ?
F15 C15 1.343(2) . ?
F14 C14 1.346(2) . ?
F13 C13 1.341(2) . ?
N1 C4 1.549(2) . ?
N1 C3 1.523(2) . ?
N1 B1 1.667(2) . ?
N1 H1 0.87(2) . ?
C35 C36 1.379(2) . ?
C35 C34 1.373(3) . ?
C26 C21 1.393(2) . ?
C26 C25 1.373(3) . ?
C1 C11 1.486(2) . ?
C1 C2 1.332(2) . ?
C1 B1 1.616(3) . ?
C11 C16 1.387(2) . ?
C11 C12 1.388(2) . ?
C21 C22 1.382(2) . ?
C21 B1 1.647(3) . ?
C31 C36 1.392(2) . ?
C31 C32 1.387(2) . ?
C31 B1 1.648(2) . ?
C23 C22 1.378(3) . ?
C23 C24 1.370(3) . ?
C32 C33 1.385(2) . ?
C34 C33 1.372(3) . ?
C16 C15 1.380(3) . ?
C41 C2 1.486(3) . ?
C41 C46 1.379(3) . ?
C41 C42 1.386(3) . ?
C25 C24 1.377(3) . ?
C2 C3 1.516(2) . ?
C44 C43 1.369(3) . ?
C44 C45 1.370(3) . ?
C12 C13 1.377(3) . ?
C4 C6 1.519(3) . ?
C4 C7 1.521(3) . ?
C4 C5 1.530(3) . ?
C3 H3 1.0000 . ?
C3 C51 1.517(2) . ?
C51 C52 1.388(3) . ?
C51 C56 1.379(3) . ?
C15 C14 1.370(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 C13 1.368(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.385(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(3) . ?
C46 H46 0.9500 . ?
C42 H42 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.383(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.374(3) . ?
C54 H54 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
C4 N1 B1 122.24(13) . . ?
C4 N1 H1 102.4(15) . . ?
C3 N1 C4 116.40(14) . . ?
C3 N1 B1 107.98(13) . . ?
C3 N1 H1 103.1(15) . . ?
B1 N1 H1 101.5(14) . . ?
F35 C35 C36 120.63(16) . . ?
F35 C35 C34 119.54(15) . . ?
C34 C35 C36 119.82(16) . . ?
F26 C26 C21 119.74(15) . . ?
F26 C26 C25 115.52(16) . . ?
C25 C26 C21 124.75(16) . . ?
C11 C1 B1 123.30(15) . . ?
C2 C1 C11 123.73(16) . . ?
C2 C1 B1 112.89(15) . . ?
C16 C11 C1 122.90(15) . . ?
C16 C11 C12 115.94(16) . . ?
C12 C11 C1 120.96(15) . . ?
C26 C21 B1 118.61(15) . . ?
C22 C21 C26 112.45(16) . . ?
C22 C21 B1 128.31(16) . . ?
C36 C31 B1 122.06(15) . . ?
C32 C31 C36 112.57(15) . . ?
C32 C31 B1 125.35(15) . . ?
F23 C23 C22 121.10(17) . . ?
F23 C23 C24 119.71(16) . . ?
C24 C23 C22 119.19(16) . . ?
F36 C36 C35 115.39(15) . . ?
F36 C36 C31 119.95(14) . . ?
C35 C36 C31 124.56(16) . . ?
F32 C32 C31 120.63(15) . . ?
F32 C32 C33 114.41(15) . . ?
C33 C32 C31 124.93(16) . . ?
F34 C34 C35 120.21(16) . . ?
F34 C34 C33 121.06(16) . . ?
C33 C34 C35 118.73(15) . . ?
F16 C16 C11 119.45(16) . . ?
F16 C16 C15 118.16(16) . . ?
C15 C16 C11 122.39(17) . . ?
C46 C41 C2 119.32(16) . . ?
C46 C41 C42 118.55(18) . . ?
C42 C41 C2 122.14(17) . . ?
F22 C22 C21 120.39(16) . . ?
F22 C22 C23 114.36(15) . . ?
C23 C22 C21 125.24(17) . . ?
F25 C25 C26 120.47(16) . . ?
F25 C25 C24 120.05(16) . . ?
C26 C25 C24 119.47(17) . . ?
F33 C33 C32 120.43(16) . . ?
F33 C33 C34 120.20(15) . . ?
C34 C33 C32 119.35(16) . . ?
F24 C24 C23 120.40(16) . . ?
F24 C24 C25 120.74(17) . . ?
C23 C24 C25 118.86(17) . . ?
C1 C2 C41 127.06(16) . . ?
C1 C2 C3 114.10(16) . . ?
C41 C2 C3 118.72(15) . . ?
C43 C44 Cl1 119.24(15) . . ?
C43 C44 C45 121.17(18) . . ?
C45 C44 Cl1 119.58(16) . . ?
F12 C12 C11 119.50(16) . . ?
F12 C12 C13 117.96(16) . . ?
C13 C12 C11 122.52(17) . . ?
C6 C4 N1 111.90(15) . . ?
C6 C4 C7 109.89(16) . . ?
C6 C4 C5 108.62(18) . . ?
C7 C4 N1 108.03(15) . . ?
C7 C4 C5 108.99(17) . . ?
C5 C4 N1 109.37(15) . . ?
N1 C3 H3 109.0 . . ?
C2 C3 N1 103.90(14) . . ?
C2 C3 H3 109.0 . . ?
C2 C3 C51 111.88(15) . . ?
C51 C3 N1 113.80(15) . . ?
C51 C3 H3 109.0 . . ?
C52 C51 C3 121.61(17) . . ?
C56 C51 C3 119.26(17) . . ?
C56 C51 C52 119.08(17) . . ?
F15 C15 C16 120.64(18) . . ?
F15 C15 C14 119.90(18) . . ?
C14 C15 C16 119.46(17) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.06(19) . . ?
C53 C52 H52 120.0 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F14 C14 C15 119.89(19) . . ?
F14 C14 C13 119.92(19) . . ?
C13 C14 C15 120.19(18) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C44 C43 H43 120.5 . . ?
C44 C43 C42 119.08(18) . . ?
C42 C43 H43 120.5 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.40(19) . . ?
C46 C45 H45 120.3 . . ?
F13 C13 C12 120.43(19) . . ?
F13 C13 C14 120.10(18) . . ?
C14 C13 C12 119.47(18) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 120.96(19) . . ?
C45 C46 H46 119.5 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.84(19) . . ?
C43 C42 H42 119.6 . . ?
C51 C56 H56 119.6 . . ?
C51 C56 C55 120.8(2) . . ?
C55 C56 H56 119.6 . . ?
C1 B1 N1 96.89(13) . . ?
C1 B1 C21 107.09(14) . . ?
C1 B1 C31 112.74(14) . . ?
C21 B1 N1 112.51(14) . . ?
C21 B1 C31 114.78(14) . . ?
C31 B1 N1 111.40(14) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(2) . . ?
C54 C53 H53 120.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C56 C55 H55 120.1 . . ?
C54 C55 C56 119.8(2) . . ?
C54 C55 H55 120.1 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(2) . . ?
C55 C54 H54 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C44 C43 C42 -178.70(17) . . . . ?
Cl1 C44 C45 C46 178.46(17) . . . . ?
F26 C26 C21 C22 -178.75(15) . . . . ?
F26 C26 C21 B1 -7.1(2) . . . . ?
F26 C26 C25 F25 0.5(2) . . . . ?
F26 C26 C25 C24 179.73(16) . . . . ?
F34 C34 C33 F33 -0.9(3) . . . . ?
F34 C34 C33 C32 -179.70(16) . . . . ?
F35 C35 C36 F36 1.3(2) . . . . ?
F35 C35 C36 C31 177.71(16) . . . . ?
F35 C35 C34 F34 2.0(3) . . . . ?
F35 C35 C34 C33 -177.19(16) . . . . ?
F23 C23 C22 F22 3.1(2) . . . . ?
F23 C23 C22 C21 -178.21(16) . . . . ?
F23 C23 C24 F24 -0.8(3) . . . . ?
F23 C23 C24 C25 179.47(16) . . . . ?
F32 C32 C33 F33 -1.8(2) . . . . ?
F32 C32 C33 C34 176.99(16) . . . . ?
F16 C16 C15 F15 0.0(3) . . . . ?
F16 C16 C15 C14 179.83(17) . . . . ?
F25 C25 C24 F24 -0.2(3) . . . . ?
F25 C25 C24 C23 179.51(16) . . . . ?
F12 C12 C13 F13 -1.6(3) . . . . ?
F12 C12 C13 C14 178.28(19) . . . . ?
F15 C15 C14 F14 0.5(3) . . . . ?
F15 C15 C14 C13 179.86(18) . . . . ?
F14 C14 C13 F13 -0.1(3) . . . . ?
F14 C14 C13 C12 -179.97(19) . . . . ?
N1 C3 C51 C52 54.8(2) . . . . ?
N1 C3 C51 C56 -127.6(2) . . . . ?
C35 C34 C33 F33 178.30(16) . . . . ?
C35 C34 C33 C32 -0.5(3) . . . . ?
C26 C21 C22 F22 176.12(15) . . . . ?
C26 C21 C22 C23 -2.4(3) . . . . ?
C26 C21 B1 N1 -179.88(14) . . . . ?
C26 C21 B1 C1 -74.62(19) . . . . ?
C26 C21 B1 C31 51.3(2) . . . . ?
C26 C25 C24 F24 -179.47(16) . . . . ?
C26 C25 C24 C23 0.3(3) . . . . ?
C1 C11 C16 F16 5.8(3) . . . . ?
C1 C11 C16 C15 -172.82(17) . . . . ?
C1 C11 C12 F12 -4.5(3) . . . . ?
C1 C11 C12 C13 173.64(18) . . . . ?
C1 C2 C3 N1 12.53(19) . . . . ?
C1 C2 C3 C51 135.71(17) . . . . ?
C11 C1 C2 C41 8.0(3) . . . . ?
C11 C1 C2 C3 -176.06(15) . . . . ?
C11 C1 B1 N1 164.55(14) . . . . ?
C11 C1 B1 C21 48.4(2) . . . . ?
C11 C1 B1 C31 -78.8(2) . . . . ?
C11 C16 C15 F15 178.68(16) . . . . ?
C11 C16 C15 C14 -1.5(3) . . . . ?
C11 C12 C13 F13 -179.78(19) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C21 C26 C25 F25 -179.75(16) . . . . ?
C21 C26 C25 C24 -0.5(3) . . . . ?
C31 C32 C33 F33 179.86(17) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C36 C35 C34 F34 -179.15(16) . . . . ?
C36 C35 C34 C33 1.6(3) . . . . ?
C36 C31 C32 F32 -176.42(15) . . . . ?
C36 C31 C32 C33 1.8(3) . . . . ?
C36 C31 B1 N1 67.4(2) . . . . ?
C36 C31 B1 C1 -40.3(2) . . . . ?
C36 C31 B1 C21 -163.25(16) . . . . ?
C32 C31 C36 F36 175.63(15) . . . . ?
C32 C31 C36 C35 -0.6(3) . . . . ?
C32 C31 B1 N1 -114.56(19) . . . . ?
C32 C31 B1 C1 137.74(18) . . . . ?
C32 C31 B1 C21 14.8(2) . . . . ?
C34 C35 C36 F36 -177.47(15) . . . . ?
C34 C35 C36 C31 -1.1(3) . . . . ?
C16 C11 C12 F12 -179.58(16) . . . . ?
C16 C11 C12 C13 -1.4(3) . . . . ?
C16 C15 C14 F14 -179.34(17) . . . . ?
C16 C15 C14 C13 0.1(3) . . . . ?
C41 C2 C3 N1 -171.14(15) . . . . ?
C41 C2 C3 C51 -48.0(2) . . . . ?
C22 C21 B1 N1 -9.7(2) . . . . ?
C22 C21 B1 C1 95.6(2) . . . . ?
C22 C21 B1 C31 -138.49(18) . . . . ?
C22 C23 C24 F24 178.60(16) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C25 C26 C21 C22 1.5(3) . . . . ?
C25 C26 C21 B1 173.14(17) . . . . ?
C24 C23 C22 F22 -176.25(15) . . . . ?
C24 C23 C22 C21 2.4(3) . . . . ?
C2 C1 C11 C16 -98.9(2) . . . . ?
C2 C1 C11 C12 86.4(2) . . . . ?
C2 C1 B1 N1 -12.33(18) . . . . ?
C2 C1 B1 C21 -128.47(16) . . . . ?
C2 C1 B1 C31 104.36(17) . . . . ?
C2 C41 C46 C45 -179.40(19) . . . . ?
C2 C41 C42 C43 179.16(19) . . . . ?
C2 C3 C51 C52 -62.6(2) . . . . ?
C2 C3 C51 C56 115.0(2) . . . . ?
C44 C43 C42 C41 0.2(3) . . . . ?
C44 C45 C46 C41 0.3(3) . . . . ?
C12 C11 C16 F16 -179.22(16) . . . . ?
C12 C11 C16 C15 2.1(3) . . . . ?
C4 N1 C3 C2 -161.87(14) . . . . ?
C4 N1 C3 C51 76.22(19) . . . . ?
C4 N1 B1 C1 158.56(15) . . . . ?
C4 N1 B1 C21 -89.70(19) . . . . ?
C4 N1 B1 C31 40.8(2) . . . . ?
C3 N1 C4 C6 60.2(2) . . . . ?
C3 N1 C4 C7 -178.68(15) . . . . ?
C3 N1 C4 C5 -60.2(2) . . . . ?
C3 N1 B1 C1 19.33(16) . . . . ?
C3 N1 B1 C21 131.07(15) . . . . ?
C3 N1 B1 C31 -98.42(16) . . . . ?
C3 C51 C52 C53 -179.94(19) . . . . ?
C3 C51 C56 C55 -179.3(2) . . . . ?
C51 C52 C53 C54 -0.9(4) . . . . ?
C51 C56 C55 C54 -0.7(4) . . . . ?
C15 C14 C13 F13 -179.50(19) . . . . ?
C15 C14 C13 C12 0.6(3) . . . . ?
C52 C51 C56 C55 -1.7(3) . . . . ?
C52 C53 C54 C55 -1.5(4) . . . . ?
C43 C44 C45 C46 -0.5(3) . . . . ?
C45 C44 C43 C42 0.3(3) . . . . ?
C46 C41 C2 C1 100.4(2) . . . . ?
C46 C41 C2 C3 -75.4(2) . . . . ?
C46 C41 C42 C43 -0.4(3) . . . . ?
C42 C41 C2 C1 -79.2(3) . . . . ?
C42 C41 C2 C3 105.0(2) . . . . ?
C42 C41 C46 C45 0.2(3) . . . . ?
C56 C51 C52 C53 2.4(3) . . . . ?
C56 C55 C54 C53 2.3(4) . . . . ?
B1 N1 C4 C6 -75.9(2) . . . . ?
B1 N1 C4 C7 45.2(2) . . . . ?
B1 N1 C4 C5 163.73(17) . . . . ?
B1 N1 C3 C2 -19.94(17) . . . . ?
B1 N1 C3 C51 -141.86(15) . . . . ?
B1 C1 C11 C16 84.6(2) . . . . ?
B1 C1 C11 C12 -90.1(2) . . . . ?
B1 C1 C2 C41 -175.15(16) . . . . ?
B1 C1 C2 C3 0.8(2) . . . . ?
B1 C21 C22 F22 5.5(3) . . . . ?
B1 C21 C22 C23 -173.10(17) . . . . ?
B1 C31 C36 F36 -6.1(2) . . . . ?
B1 C31 C36 C35 177.65(16) . . . . ?
B1 C31 C32 F32 5.4(3) . . . . ?
B1 C31 C32 C33 -176.34(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 219.1 41.4 '1 pentane'
2 -0.500 0.500 0.000 219.1 41.4 '1 pentane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cxy3311_0ma
_database_code_depnum_ccdc_archive 'CCDC 2093061'
loop_
_audit_author_name
_audit_author_address
'Guo-Qiang Chen'
;Shenzhen University
China
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-07-03 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 B F10 N'
_chemical_formula_sum            'C39 H30 B F10 N'
_chemical_formula_weight         713.45
_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 0.0181 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'
B B 0.0090 0.0039 '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'
N N 0.0311 0.0180 '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                   9.8553(3)
_cell_length_b                   12.1888(3)
_cell_length_c                   14.5385(5)
_cell_angle_alpha                110.891(2)
_cell_angle_beta                 91.771(2)
_cell_angle_gamma                95.1840(10)
_cell_volume                     1621.20(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.39
_cell_measurement_theta_min      3.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0958 before and 0.0441 after correction.
The Ratio of minimum to maximum transmission is 0.8048.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.587
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         3.261
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5244
_reflns_number_total             5735
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.7838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C56(H56), C52(H52), C55(H55), C46(H46), C53(H53), C45(H45), C14(H14),
 C42(H42), C54(H54), C18(H18), C44(H44), C43(H43), C16(H16), C15(H15), C17(H17)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_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
F36 F 0.68908(8) 0.01398(7) 0.39094(6) 0.02279(18) Uani 1 1 d . . . . .
F22 F 0.94025(8) 0.15771(7) 0.41468(6) 0.02550(19) Uani 1 1 d . . . . .
F32 F 0.62699(9) 0.42082(7) 0.48304(6) 0.0270(2) Uani 1 1 d . . . . .
F26 F 0.70813(9) 0.04503(8) 0.09740(6) 0.0293(2) Uani 1 1 d . . . . .
F35 F 0.63121(9) 0.02376(8) 0.56781(6) 0.0287(2) Uani 1 1 d . . . . .
F23 F 1.11074(9) -0.00071(8) 0.33887(7) 0.0334(2) Uani 1 1 d . . . . .
F33 F 0.57482(9) 0.42707(8) 0.66048(6) 0.0319(2) Uani 1 1 d . . . . .
F34 F 0.57191(10) 0.22864(9) 0.70710(6) 0.0360(2) Uani 1 1 d . . . . .
F24 F 1.08970(10) -0.13450(9) 0.14258(8) 0.0419(3) Uani 1 1 d . . . . .
F25 F 0.88544(11) -0.10509(9) 0.02490(7) 0.0429(3) Uani 1 1 d . . . . .
N1 N 0.57844(11) 0.21367(10) 0.24038(8) 0.0170(2) Uani 1 1 d . . . . .
C31 C 0.66691(13) 0.21767(12) 0.42458(10) 0.0176(3) Uani 1 1 d . . . . .
C51 C 0.55328(14) 0.33180(11) 0.12977(10) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.71316(14) 0.40287(12) 0.28433(9) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.57731(14) 0.33690(11) 0.23494(10) 0.0174(3) Uani 1 1 d . . . . .
H3 H 0.502602 0.376509 0.274636 0.021 Uiso 1 1 calc R U . . .
C36 C 0.66320(13) 0.12088(12) 0.45434(10) 0.0184(3) Uani 1 1 d . . . . .
C21 C 0.81000(14) 0.11122(12) 0.26255(10) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.78799(14) 0.34494(12) 0.32606(10) 0.0177(3) Uani 1 1 d . . . . .
C56 C 0.64208(14) 0.27921(12) 0.05802(10) 0.0214(3) Uani 1 1 d . . . . .
H56 H 0.718799 0.246837 0.075213 0.026 Uiso 1 1 calc R U . . .
C32 C 0.63430(14) 0.31924(12) 0.49952(10) 0.0205(3) Uani 1 1 d . . . . .
C22 C 0.91900(14) 0.09355(12) 0.31735(10) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.92007(14) 0.39970(12) 0.38762(10) 0.0210(3) Uani 1 1 d . . . . .
H11A H 0.922769 0.373981 0.444947 0.025 Uiso 1 1 calc R U . . .
H11B H 0.919875 0.486623 0.413483 0.025 Uiso 1 1 calc R U . . .
C26 C 0.80595(15) 0.03948(13) 0.16354(11) 0.0232(3) Uani 1 1 d . . . . .
C41 C 0.74245(13) 0.52849(12) 0.29199(11) 0.0200(3) Uani 1 1 d . . . . .
C52 C 0.44435(15) 0.38234(12) 0.10400(10) 0.0216(3) Uani 1 1 d . . . . .
H52 H 0.384731 0.420695 0.152590 0.026 Uiso 1 1 calc R U . . .
C55 C 0.61936(16) 0.27377(13) -0.03809(11) 0.0258(3) Uani 1 1 d . . . . .
H55 H 0.679919 0.237066 -0.086575 0.031 Uiso 1 1 calc R U . . .
C4 C 0.43577(14) 0.15130(12) 0.24420(11) 0.0214(3) Uani 1 1 d . . . . .
C33 C 0.60301(14) 0.32477(13) 0.59289(11) 0.0244(3) Uani 1 1 d . . . . .
C46 C 0.77456(15) 0.55896(13) 0.21115(11) 0.0238(3) Uani 1 1 d . . . . .
H46 H 0.777525 0.498700 0.148280 0.029 Uiso 1 1 calc R U . . .
C34 C 0.60170(15) 0.22557(14) 0.61713(10) 0.0248(3) Uani 1 1 d . . . . .
C13 C 1.07005(14) 0.42022(13) 0.25344(11) 0.0244(3) Uani 1 1 d . . . . .
C35 C 0.63256(14) 0.12262(13) 0.54668(11) 0.0225(3) Uani 1 1 d . . . . .
C24 C 1.00055(16) -0.05574(13) 0.18079(13) 0.0291(3) Uani 1 1 d . . . . .
C23 C 1.01146(14) 0.01249(13) 0.27979(12) 0.0250(3) Uani 1 1 d . . . . .
C12 C 1.05106(14) 0.36930(13) 0.33317(11) 0.0247(3) Uani 1 1 d . . . . .
H12A H 1.130797 0.399005 0.381797 0.030 Uiso 1 1 calc R U . . .
H12B H 1.048842 0.282305 0.303324 0.030 Uiso 1 1 calc R U . . .
C7 C 0.45508(16) 0.02382(13) 0.23113(11) 0.0253(3) Uani 1 1 d . . . . .
H7A H 0.486532 -0.016376 0.165434 0.038 Uiso 1 1 calc R U . . .
H7B H 0.367994 -0.017198 0.238049 0.038 Uiso 1 1 calc R U . . .
H7C H 0.523104 0.023235 0.281517 0.038 Uiso 1 1 calc R U . . .
C53 C 0.42216(16) 0.37712(14) 0.00787(11) 0.0282(3) Uani 1 1 d . . . . .
H53 H 0.347236 0.411744 -0.009005 0.034 Uiso 1 1 calc R U . . .
C45 C 0.80238(16) 0.67672(14) 0.22141(12) 0.0289(3) Uani 1 1 d . . . . .
H45 H 0.823836 0.696338 0.165509 0.035 Uiso 1 1 calc R U . . .
C5 C 0.37087(15) 0.21290(14) 0.34062(12) 0.0259(3) Uani 1 1 d . . . . .
H5A H 0.414330 0.193847 0.393790 0.039 Uiso 1 1 calc R U . . .
H5B H 0.273052 0.185861 0.333264 0.039 Uiso 1 1 calc R U . . .
H5C H 0.383545 0.298539 0.356723 0.039 Uiso 1 1 calc R U . . .
C25 C 0.89753(17) -0.04123(13) 0.12208(11) 0.0290(3) Uani 1 1 d . . . . .
C14 C 1.10727(15) 0.54078(14) 0.27777(12) 0.0297(3) Uani 1 1 d . . . . .
H14 H 1.118971 0.591194 0.345198 0.036 Uiso 1 1 calc R U . . .
C42 C 0.73889(16) 0.61925(13) 0.38353(12) 0.0273(3) Uani 1 1 d . . . . .
H42 H 0.716610 0.600148 0.439544 0.033 Uiso 1 1 calc R U . . .
C54 C 0.50821(17) 0.32190(14) -0.06371(11) 0.0303(3) Uani 1 1 d . . . . .
H54 H 0.491428 0.316938 -0.129848 0.036 Uiso 1 1 calc R U . . .
C18 C 1.05079(16) 0.34916(15) 0.15431(12) 0.0295(3) Uani 1 1 d . . . . .
H18 H 1.024159 0.266931 0.136137 0.035 Uiso 1 1 calc R U . . .
C6 C 0.34148(16) 0.14926(14) 0.15770(12) 0.0297(3) Uani 1 1 d . . . . .
H6A H 0.317756 0.229216 0.169079 0.045 Uiso 1 1 calc R U . . .
H6B H 0.258049 0.096460 0.152237 0.045 Uiso 1 1 calc R U . . .
H6C H 0.388306 0.120798 0.096444 0.045 Uiso 1 1 calc R U . . .
C44 C 0.79903(17) 0.76532(14) 0.31224(14) 0.0334(4) Uani 1 1 d . . . . .
H44 H 0.818319 0.845688 0.318930 0.040 Uiso 1 1 calc R U . . .
C43 C 0.76739(17) 0.73657(14) 0.39376(13) 0.0347(4) Uani 1 1 d . . . . .
H43 H 0.765256 0.797251 0.456508 0.042 Uiso 1 1 calc R U . . .
C16 C 1.10947(17) 0.51607(17) 0.10665(14) 0.0376(4) Uani 1 1 d . . . . .
H16 H 1.124158 0.548319 0.056703 0.045 Uiso 1 1 calc R U . . .
C15 C 1.12743(16) 0.58810(16) 0.20504(14) 0.0362(4) Uani 1 1 d . . . . .
H15 H 1.153679 0.670334 0.222845 0.043 Uiso 1 1 calc R U . . .
C17 C 1.06997(17) 0.39671(17) 0.08143(13) 0.0362(4) Uani 1 1 d . . . . .
H17 H 1.055881 0.347020 0.013895 0.043 Uiso 1 1 calc R U . . .
B1 B 0.71216(15) 0.21819(13) 0.31607(11) 0.0172(3) Uani 1 1 d . . . . .
H1 H 0.6039(17) 0.1685(15) 0.1794(13) 0.022(4) Uiso 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
F36 C36 1.3530(16) . ?
F22 C22 1.3493(16) . ?
F32 C32 1.3499(16) . ?
F26 C26 1.3637(17) . ?
F35 C35 1.3446(17) . ?
F23 C23 1.3401(18) . ?
F33 C33 1.3429(16) . ?
F34 C34 1.3377(17) . ?
F24 C24 1.3433(17) . ?
F25 C25 1.3434(18) . ?
N1 C3 1.5330(17) . ?
N1 C4 1.5491(17) . ?
N1 B1 1.6748(18) . ?
N1 H1 0.918(18) . ?
C31 C36 1.392(2) . ?
C31 C32 1.3981(19) . ?
C31 B1 1.655(2) . ?
C51 C3 1.5182(18) . ?
C51 C56 1.395(2) . ?
C51 C52 1.390(2) . ?
C2 C3 1.5129(19) . ?
C2 C1 1.335(2) . ?
C2 C41 1.4956(19) . ?
C3 H3 1.0000 . ?
C36 C35 1.378(2) . ?
C21 C22 1.395(2) . ?
C21 C26 1.389(2) . ?
C21 B1 1.669(2) . ?
C1 C11 1.5119(19) . ?
C1 B1 1.610(2) . ?
C56 H56 0.9500 . ?
C56 C55 1.385(2) . ?
C32 C33 1.381(2) . ?
C22 C23 1.383(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.540(2) . ?
C26 C25 1.384(2) . ?
C41 C46 1.390(2) . ?
C41 C42 1.399(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.389(2) . ?
C4 C7 1.527(2) . ?
C4 C5 1.526(2) . ?
C4 C6 1.532(2) . ?
C33 C34 1.374(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.390(2) . ?
C34 C35 1.374(2) . ?
C13 C12 1.506(2) . ?
C13 C14 1.394(2) . ?
C13 C18 1.388(2) . ?
C24 C23 1.377(2) . ?
C24 C25 1.370(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.383(2) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(2) . ?
C54 H54 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.387(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.387(3) . ?
C43 H43 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.382(3) . ?
C16 C17 1.382(3) . ?
C15 H15 0.9500 . ?
C17 H17 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
C3 N1 C4 114.78(10) . . ?
C3 N1 B1 107.73(10) . . ?
C3 N1 H1 103.8(10) . . ?
C4 N1 B1 122.48(10) . . ?
C4 N1 H1 102.4(10) . . ?
B1 N1 H1 103.1(10) . . ?
C36 C31 C32 112.18(12) . . ?
C36 C31 B1 125.31(12) . . ?
C32 C31 B1 122.43(12) . . ?
C56 C51 C3 120.66(12) . . ?
C52 C51 C3 120.47(12) . . ?
C52 C51 C56 118.84(13) . . ?
C1 C2 C3 114.96(12) . . ?
C1 C2 C41 126.78(13) . . ?
C41 C2 C3 117.83(11) . . ?
N1 C3 H3 108.7 . . ?
C51 C3 N1 112.17(10) . . ?
C51 C3 H3 108.7 . . ?
C2 C3 N1 104.91(10) . . ?
C2 C3 C51 113.54(11) . . ?
C2 C3 H3 108.7 . . ?
F36 C36 C31 120.68(12) . . ?
F36 C36 C35 114.27(12) . . ?
C35 C36 C31 125.05(13) . . ?
C22 C21 B1 119.73(12) . . ?
C26 C21 C22 112.14(12) . . ?
C26 C21 B1 127.86(12) . . ?
C2 C1 C11 123.24(12) . . ?
C2 C1 B1 112.49(12) . . ?
C11 C1 B1 123.78(12) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.58(13) . . ?
C55 C56 H56 119.7 . . ?
F32 C32 C31 120.71(12) . . ?
F32 C32 C33 114.65(12) . . ?
C33 C32 C31 124.60(13) . . ?
F22 C22 C21 120.18(12) . . ?
F22 C22 C23 114.90(13) . . ?
C23 C22 C21 124.92(13) . . ?
C1 C11 H11A 108.5 . . ?
C1 C11 H11B 108.5 . . ?
C1 C11 C12 115.25(12) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
F26 C26 C21 121.09(12) . . ?
F26 C26 C25 113.81(13) . . ?
C25 C26 C21 125.10(14) . . ?
C46 C41 C2 122.34(13) . . ?
C46 C41 C42 118.31(13) . . ?
C42 C41 C2 119.35(13) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.41(13) . . ?
C53 C52 H52 119.8 . . ?
C56 C55 H55 119.9 . . ?
C56 C55 C54 120.12(14) . . ?
C54 C55 H55 119.9 . . ?
C7 C4 N1 106.95(11) . . ?
C7 C4 C6 108.08(12) . . ?
C5 C4 N1 111.98(11) . . ?
C5 C4 C7 111.18(12) . . ?
C5 C4 C6 108.99(12) . . ?
C6 C4 N1 109.57(11) . . ?
F33 C33 C32 120.24(14) . . ?
F33 C33 C34 119.78(13) . . ?
C34 C33 C32 119.98(13) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.64(14) . . ?
C45 C46 H46 119.7 . . ?
F34 C34 C33 121.15(13) . . ?
F34 C34 C35 120.50(14) . . ?
C33 C34 C35 118.36(13) . . ?
C14 C13 C12 120.49(14) . . ?
C18 C13 C12 121.26(14) . . ?
C18 C13 C14 118.24(15) . . ?
F35 C35 C36 120.34(13) . . ?
F35 C35 C34 119.84(13) . . ?
C34 C35 C36 119.82(13) . . ?
F24 C24 C23 120.54(14) . . ?
F24 C24 C25 120.76(15) . . ?
C25 C24 C23 118.69(13) . . ?
F23 C23 C22 120.68(14) . . ?
F23 C23 C24 119.81(13) . . ?
C24 C23 C22 119.51(14) . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C13 C12 C11 113.79(12) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.54(14) . . ?
C54 C53 H53 119.7 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.43(15) . . ?
C44 C45 H45 119.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F25 C25 C26 120.25(14) . . ?
F25 C25 C24 120.15(14) . . ?
C24 C25 C26 119.60(14) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.93(16) . . ?
C15 C14 H14 119.5 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.99(15) . . ?
C43 C42 H42 119.5 . . ?
C55 C54 H54 120.3 . . ?
C53 C54 C55 119.46(14) . . ?
C53 C54 H54 120.3 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.82(16) . . ?
C17 C18 H18 119.6 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.73(14) . . ?
C43 C44 H44 120.1 . . ?
C42 C43 C44 119.90(15) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.50(16) . . ?
C17 C16 H16 120.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.19(16) . . ?
C16 C15 H15 119.9 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.30(16) . . ?
C16 C17 H17 119.8 . . ?
C31 B1 N1 112.79(10) . . ?
C31 B1 C21 111.84(11) . . ?
C21 B1 N1 111.38(10) . . ?
C1 B1 N1 98.57(10) . . ?
C1 B1 C31 111.00(11) . . ?
C1 B1 C21 110.56(11) . . ?

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
F36 C36 C35 F35 0.52(18) . . . . ?
F36 C36 C35 C34 -178.73(12) . . . . ?
F22 C22 C23 F23 1.78(19) . . . . ?
F22 C22 C23 C24 -178.64(13) . . . . ?
F32 C32 C33 F33 -3.06(19) . . . . ?
F32 C32 C33 C34 177.45(12) . . . . ?
F26 C26 C25 F25 0.2(2) . . . . ?
F26 C26 C25 C24 -179.70(14) . . . . ?
F33 C33 C34 F34 0.4(2) . . . . ?
F33 C33 C34 C35 -179.24(13) . . . . ?
F34 C34 C35 F35 0.8(2) . . . . ?
F34 C34 C35 C36 -179.92(13) . . . . ?
F24 C24 C23 F23 -0.8(2) . . . . ?
F24 C24 C23 C22 179.59(13) . . . . ?
F24 C24 C25 F25 -0.7(2) . . . . ?
F24 C24 C25 C26 179.17(14) . . . . ?
C31 C36 C35 F35 179.71(12) . . . . ?
C31 C36 C35 C34 0.5(2) . . . . ?
C31 C32 C33 F33 179.07(12) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C51 C56 C55 C54 0.6(2) . . . . ?
C51 C52 C53 C54 -0.2(2) . . . . ?
C2 C1 C11 C12 -98.68(16) . . . . ?
C2 C1 B1 N1 7.84(14) . . . . ?
C2 C1 B1 C31 -110.68(13) . . . . ?
C2 C1 B1 C21 124.60(12) . . . . ?
C2 C41 C46 C45 -179.40(13) . . . . ?
C2 C41 C42 C43 179.06(14) . . . . ?
C3 N1 C4 C7 170.29(11) . . . . ?
C3 N1 C4 C5 -67.69(14) . . . . ?
C3 N1 C4 C6 53.38(15) . . . . ?
C3 N1 B1 C31 106.03(12) . . . . ?
C3 N1 B1 C21 -127.25(11) . . . . ?
C3 N1 B1 C1 -11.13(12) . . . . ?
C3 C51 C56 C55 179.47(13) . . . . ?
C3 C51 C52 C53 -179.69(13) . . . . ?
C3 C2 C1 C11 -173.77(12) . . . . ?
C3 C2 C1 B1 -1.63(16) . . . . ?
C3 C2 C41 C46 -74.08(17) . . . . ?
C3 C2 C41 C42 106.51(15) . . . . ?
C36 C31 C32 F32 -177.20(12) . . . . ?
C36 C31 C32 C33 0.6(2) . . . . ?
C36 C31 B1 N1 103.85(14) . . . . ?
C36 C31 B1 C21 -22.62(18) . . . . ?
C36 C31 B1 C1 -146.62(13) . . . . ?
C21 C22 C23 F23 -177.99(13) . . . . ?
C21 C22 C23 C24 1.6(2) . . . . ?
C21 C26 C25 F25 -178.99(14) . . . . ?
C21 C26 C25 C24 1.1(2) . . . . ?
C1 C2 C3 N1 -6.17(15) . . . . ?
C1 C2 C3 C51 -128.99(13) . . . . ?
C1 C2 C41 C46 113.83(17) . . . . ?
C1 C2 C41 C42 -65.58(19) . . . . ?
C1 C11 C12 C13 67.00(16) . . . . ?
C56 C51 C3 N1 -58.96(16) . . . . ?
C56 C51 C3 C2 59.77(16) . . . . ?
C56 C51 C52 C53 2.0(2) . . . . ?
C56 C55 C54 C53 1.2(2) . . . . ?
C32 C31 C36 F36 178.58(11) . . . . ?
C32 C31 C36 C35 -0.6(2) . . . . ?
C32 C31 B1 N1 -79.59(15) . . . . ?
C32 C31 B1 C21 153.94(12) . . . . ?
C32 C31 B1 C1 29.95(17) . . . . ?
C32 C33 C34 F34 179.90(13) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C22 C21 C26 F26 -178.89(12) . . . . ?
C22 C21 C26 C25 0.3(2) . . . . ?
C22 C21 B1 N1 -173.83(11) . . . . ?
C22 C21 B1 C31 -46.60(16) . . . . ?
C22 C21 B1 C1 77.65(15) . . . . ?
C11 C1 B1 N1 179.94(11) . . . . ?
C11 C1 B1 C31 61.41(16) . . . . ?
C11 C1 B1 C21 -63.31(16) . . . . ?
C26 C21 C22 F22 178.63(12) . . . . ?
C26 C21 C22 C23 -1.6(2) . . . . ?
C26 C21 B1 N1 12.57(19) . . . . ?
C26 C21 B1 C31 139.81(14) . . . . ?
C26 C21 B1 C1 -95.95(16) . . . . ?
C41 C2 C3 N1 -179.19(11) . . . . ?
C41 C2 C3 C51 57.99(16) . . . . ?
C41 C2 C1 C11 -1.5(2) . . . . ?
C41 C2 C1 B1 170.66(12) . . . . ?
C41 C46 C45 C44 0.2(2) . . . . ?
C41 C42 C43 C44 0.5(3) . . . . ?
C52 C51 C3 N1 122.78(13) . . . . ?
C52 C51 C3 C2 -118.49(14) . . . . ?
C52 C51 C56 C55 -2.2(2) . . . . ?
C52 C53 C54 C55 -1.4(2) . . . . ?
C4 N1 C3 C51 -85.25(13) . . . . ?
C4 N1 C3 C2 151.05(11) . . . . ?
C4 N1 B1 C31 -30.45(16) . . . . ?
C4 N1 B1 C21 96.27(14) . . . . ?
C4 N1 B1 C1 -147.61(11) . . . . ?
C33 C34 C35 F35 -179.52(12) . . . . ?
C33 C34 C35 C36 -0.3(2) . . . . ?
C46 C41 C42 C43 -0.4(2) . . . . ?
C46 C45 C44 C43 -0.1(2) . . . . ?
C13 C14 C15 C16 0.6(2) . . . . ?
C13 C18 C17 C16 0.4(2) . . . . ?
C23 C24 C25 F25 178.93(14) . . . . ?
C23 C24 C25 C26 -1.2(2) . . . . ?
C12 C13 C14 C15 178.80(14) . . . . ?
C12 C13 C18 C17 -179.30(14) . . . . ?
C45 C44 C43 C42 -0.2(3) . . . . ?
C25 C24 C23 F23 179.50(14) . . . . ?
C25 C24 C23 C22 -0.1(2) . . . . ?
C14 C13 C12 C11 73.06(17) . . . . ?
C14 C13 C18 C17 0.9(2) . . . . ?
C42 C41 C46 C45 0.0(2) . . . . ?
C18 C13 C12 C11 -106.76(16) . . . . ?
C18 C13 C14 C15 -1.4(2) . . . . ?
C15 C16 C17 C18 -1.1(2) . . . . ?
C17 C16 C15 C14 0.6(2) . . . . ?
B1 N1 C3 C51 134.52(11) . . . . ?
B1 N1 C3 C2 10.83(13) . . . . ?
B1 N1 C4 C7 -55.96(15) . . . . ?
B1 N1 C4 C5 66.06(15) . . . . ?
B1 N1 C4 C6 -172.87(12) . . . . ?
B1 C31 C36 F36 -4.6(2) . . . . ?
B1 C31 C36 C35 176.29(13) . . . . ?
B1 C31 C32 F32 5.8(2) . . . . ?
B1 C31 C32 C33 -176.42(13) . . . . ?
B1 C21 C22 F22 4.09(19) . . . . ?
B1 C21 C22 C23 -176.15(13) . . . . ?
B1 C21 C26 F26 -4.9(2) . . . . ?
B1 C21 C26 C25 174.26(14) . . . . ?
B1 C1 C11 C12 90.07(16) . . . . ?

_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_cxy1075_0m
_database_code_depnum_ccdc_archive 'CCDC 2059106'
loop_
_audit_author_name
_audit_author_address
'Guo-Qiang Chen'
;Shenzhen University
China
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-07-03 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H21 B F15 N'
_chemical_formula_sum            'C37 H21 B F15 N'
_chemical_formula_weight         775.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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                   9.5209(7)
_cell_length_b                   10.6117(10)
_cell_length_c                   16.6483(16)
_cell_angle_alpha                81.458(3)
_cell_angle_beta                 75.451(3)
_cell_angle_gamma                82.822(3)
_cell_volume                     1603.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2851
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0896 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.9738. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31062
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5562
_reflns_number_total             7378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+0.7203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0961
_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.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C52(H52), C56(H56), C42(H42), C53(H53), C55(H55), C54(H54),
 C43(H43), C45(H45), C44(H44)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
F32 F 1.02315(9) 0.57114(8) 0.14966(6) 0.0190(2) Uani 1 1 d . . . . .
F22 F 0.76313(10) 0.88950(9) 0.31729(6) 0.0224(2) Uani 1 1 d . . . . .
F36 F 0.77632(10) 0.98856(8) 0.15465(6) 0.0221(2) Uani 1 1 d . . . . .
F12 F 0.55167(9) 0.62436(9) 0.43216(6) 0.0244(2) Uani 1 1 d . . . . .
F16 F 1.05582(10) 0.59118(9) 0.30331(6) 0.0246(2) Uani 1 1 d . . . . .
F26 F 0.40343(9) 0.73474(9) 0.21279(6) 0.0236(2) Uani 1 1 d . . . . .
F33 F 1.27223(9) 0.67290(9) 0.08998(6) 0.0263(2) Uani 1 1 d . . . . .
F25 F 0.20302(10) 0.88639(10) 0.29946(7) 0.0298(2) Uani 1 1 d . . . . .
F15 F 1.11437(10) 0.64375(10) 0.44269(6) 0.0306(2) Uani 1 1 d . . . . .
F24 F 0.27230(11) 1.04295(9) 0.39772(7) 0.0321(2) Uani 1 1 d . . . . .
F35 F 1.02793(11) 1.08652(9) 0.09354(7) 0.0310(2) Uani 1 1 d . . . . .
F23 F 0.55577(11) 1.03986(10) 0.40503(6) 0.0317(2) Uani 1 1 d . . . . .
F34 F 1.28211(10) 0.93190(10) 0.06185(7) 0.0354(3) Uani 1 1 d . . . . .
F13 F 0.61301(11) 0.67515(11) 0.57253(6) 0.0345(3) Uani 1 1 d . . . . .
F14 F 0.89431(11) 0.68464(11) 0.57941(6) 0.0361(3) Uani 1 1 d . . . . .
N1 N 0.68224(14) 0.61866(12) 0.15109(8) 0.0139(3) Uani 1 1 d . . . . .
C41 C 0.80809(16) 0.34774(14) 0.30322(10) 0.0164(3) Uani 1 1 d . . . . .
C31 C 0.88386(16) 0.77310(14) 0.16426(9) 0.0155(3) Uani 1 1 d . . . . .
C1 C 0.76508(15) 0.58911(14) 0.28226(9) 0.0144(3) Uani 1 1 d . . . . .
C32 C 1.01719(16) 0.70028(14) 0.14275(9) 0.0164(3) Uani 1 1 d . . . . .
C2 C 0.76589(15) 0.47375(14) 0.25939(9) 0.0146(3) Uani 1 1 d . . . . .
C16 C 0.94262(17) 0.61338(15) 0.36806(10) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.69239(17) 0.63053(15) 0.43255(10) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.72664(16) 0.47724(13) 0.17606(9) 0.0145(3) Uani 1 1 d . . . . .
H3 H 0.815294 0.448452 0.133898 0.017 Uiso 1 1 calc R U . . .
C26 C 0.45176(17) 0.81018(15) 0.25826(10) 0.0180(3) Uani 1 1 d . . . . .
C21 C 0.59848(16) 0.80498(14) 0.25729(9) 0.0165(3) Uani 1 1 d . . . . .
C11 C 0.80087(16) 0.60890(14) 0.36153(9) 0.0158(3) Uani 1 1 d . . . . .
C4 C 0.70156(16) 0.66106(14) 0.05600(9) 0.0162(3) Uani 1 1 d . . . . .
C51 C 0.60693(17) 0.39078(14) 0.18267(9) 0.0165(3) Uani 1 1 d . . . . .
C25 C 0.34216(17) 0.88783(15) 0.30386(10) 0.0208(3) Uani 1 1 d . . . . .
C22 C 0.62538(16) 0.88562(15) 0.30998(10) 0.0178(3) Uani 1 1 d . . . . .
C36 C 0.89608(16) 0.90413(15) 0.14395(10) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.63743(18) 0.79998(15) 0.04490(10) 0.0204(3) Uani 1 1 d . . . . .
H7A H 0.533273 0.805759 0.072194 0.031 Uiso 1 1 calc R U . . .
H7B H 0.650523 0.830174 -0.014844 0.031 Uiso 1 1 calc R U . . .
H7C H 0.687336 0.853177 0.070213 0.031 Uiso 1 1 calc R U . . .
C15 C 0.97507(17) 0.64029(16) 0.43989(10) 0.0218(3) Uani 1 1 d . . . . .
C33 C 1.14927(16) 0.75080(15) 0.10919(10) 0.0195(3) Uani 1 1 d . . . . .
C46 C 0.74628(18) 0.31299(15) 0.38767(10) 0.0216(3) Uani 1 1 d . . . . .
H46 H 0.672994 0.369210 0.417733 0.026 Uiso 1 1 calc R U . . .
C6 C 0.61517(18) 0.57725(15) 0.02266(10) 0.0202(3) Uani 1 1 d . . . . .
H6A H 0.663895 0.490269 0.022316 0.030 Uiso 1 1 calc R U . . .
H6B H 0.609675 0.612823 -0.034379 0.030 Uiso 1 1 calc R U . . .
H6C H 0.516525 0.574895 0.058648 0.030 Uiso 1 1 calc R U . . .
C52 C 0.63694(18) 0.28067(15) 0.14312(10) 0.0213(3) Uani 1 1 d . . . . .
H52 H 0.732531 0.259811 0.111093 0.026 Uiso 1 1 calc R U . . .
C56 C 0.46709(18) 0.41776(16) 0.23070(10) 0.0220(3) Uani 1 1 d . . . . .
H56 H 0.446001 0.490776 0.259985 0.026 Uiso 1 1 calc R U . . .
C24 C 0.37630(18) 0.96653(15) 0.35335(10) 0.0228(4) Uani 1 1 d . . . . .
C13 C 0.72151(18) 0.65659(16) 0.50521(10) 0.0232(4) Uani 1 1 d . . . . .
C42 C 0.91360(18) 0.26237(16) 0.26025(11) 0.0234(4) Uani 1 1 d . . . . .
H42 H 0.955282 0.283808 0.202394 0.028 Uiso 1 1 calc R U . . .
C5 C 0.85948(17) 0.64839(16) 0.00668(10) 0.0218(3) Uani 1 1 d . . . . .
H5A H 0.911563 0.715080 0.018275 0.033 Uiso 1 1 calc R U . . .
H5B H 0.862911 0.657928 -0.053226 0.033 Uiso 1 1 calc R U . . .
H5C H 0.905675 0.564002 0.023221 0.033 Uiso 1 1 calc R U . . .
C35 C 1.02606(18) 0.95835(15) 0.11061(10) 0.0213(3) Uani 1 1 d . . . . .
C23 C 0.51994(18) 0.96501(15) 0.35662(10) 0.0220(3) Uani 1 1 d . . . . .
C34 C 1.15438(17) 0.88084(16) 0.09380(11) 0.0229(4) Uani 1 1 d . . . . .
C53 C 0.52793(19) 0.20051(16) 0.15004(11) 0.0266(4) Uani 1 1 d . . . . .
H53 H 0.549808 0.125119 0.123102 0.032 Uiso 1 1 calc R U . . .
C55 C 0.35740(19) 0.33897(18) 0.23643(11) 0.0270(4) Uani 1 1 d . . . . .
H55 H 0.261511 0.359761 0.268092 0.032 Uiso 1 1 calc R U . . .
C54 C 0.3885(2) 0.23031(16) 0.19586(11) 0.0274(4) Uani 1 1 d . . . . .
H54 H 0.313942 0.176461 0.199592 0.033 Uiso 1 1 calc R U . . .
C14 C 0.86401(19) 0.66190(17) 0.50860(10) 0.0246(4) Uani 1 1 d . . . . .
C43 C 0.9583(2) 0.14644(16) 0.30121(12) 0.0287(4) Uani 1 1 d . . . . .
H43 H 1.030991 0.089370 0.271539 0.034 Uiso 1 1 calc R U . . .
C45 C 0.7913(2) 0.19678(17) 0.42796(11) 0.0288(4) Uani 1 1 d . . . . .
H45 H 0.748942 0.174030 0.485586 0.035 Uiso 1 1 calc R U . . .
C44 C 0.8970(2) 0.11396(16) 0.38510(12) 0.0304(4) Uani 1 1 d . . . . .
H44 H 0.927744 0.034685 0.413205 0.036 Uiso 1 1 calc R U . . .
B1 B 0.73308(18) 0.70526(16) 0.21257(11) 0.0152(3) Uani 1 1 d . . . . .
H1 H 0.587(2) 0.6231(17) 0.1689(11) 0.021(5) Uiso 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
F32 C32 1.3533(17) . ?
F22 C22 1.3534(17) . ?
F36 C36 1.3508(17) . ?
F12 C12 1.3512(17) . ?
F16 C16 1.3444(17) . ?
F26 C26 1.3684(18) . ?
F33 C33 1.3435(17) . ?
F25 C25 1.3471(18) . ?
F15 C15 1.3439(18) . ?
F24 C24 1.3393(18) . ?
F35 C35 1.3489(18) . ?
F23 C23 1.3389(18) . ?
F34 C34 1.3452(18) . ?
F13 C13 1.3397(18) . ?
F14 C14 1.3431(18) . ?
N1 C3 1.5324(18) . ?
N1 C4 1.5510(19) . ?
N1 B1 1.663(2) . ?
N1 H1 0.881(19) . ?
C41 C2 1.485(2) . ?
C41 C46 1.394(2) . ?
C41 C42 1.395(2) . ?
C31 C32 1.395(2) . ?
C31 C36 1.394(2) . ?
C31 B1 1.653(2) . ?
C1 C2 1.333(2) . ?
C1 C11 1.493(2) . ?
C1 B1 1.618(2) . ?
C32 C33 1.381(2) . ?
C2 C3 1.519(2) . ?
C16 C11 1.388(2) . ?
C16 C15 1.384(2) . ?
C12 C11 1.387(2) . ?
C12 C13 1.380(2) . ?
C3 H3 1.0000 . ?
C3 C51 1.523(2) . ?
C26 C21 1.387(2) . ?
C26 C25 1.385(2) . ?
C21 C22 1.399(2) . ?
C21 B1 1.653(2) . ?
C4 C7 1.527(2) . ?
C4 C6 1.528(2) . ?
C4 C5 1.521(2) . ?
C51 C52 1.390(2) . ?
C51 C56 1.390(2) . ?
C25 C24 1.374(2) . ?
C22 C23 1.383(2) . ?
C36 C35 1.382(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 C14 1.374(2) . ?
C33 C34 1.370(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.386(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.395(2) . ?
C56 H56 0.9500 . ?
C56 C55 1.394(2) . ?
C24 C23 1.380(2) . ?
C13 C14 1.380(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C35 C34 1.376(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(3) . ?
C55 H55 0.9500 . ?
C55 C54 1.385(3) . ?
C54 H54 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.381(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.378(3) . ?
C44 H44 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
C3 N1 C4 115.80(11) . . ?
C3 N1 B1 108.38(11) . . ?
C3 N1 H1 102.2(11) . . ?
C4 N1 B1 121.88(11) . . ?
C4 N1 H1 101.9(12) . . ?
B1 N1 H1 103.6(11) . . ?
C46 C41 C2 121.35(14) . . ?
C46 C41 C42 118.64(14) . . ?
C42 C41 C2 120.00(14) . . ?
C32 C31 B1 121.31(13) . . ?
C36 C31 C32 112.69(14) . . ?
C36 C31 B1 125.94(13) . . ?
C2 C1 C11 123.23(14) . . ?
C2 C1 B1 113.31(13) . . ?
C11 C1 B1 123.33(13) . . ?
F32 C32 C31 120.50(13) . . ?
F32 C32 C33 114.93(13) . . ?
C33 C32 C31 124.46(14) . . ?
C41 C2 C3 118.51(13) . . ?
C1 C2 C41 127.50(14) . . ?
C1 C2 C3 113.89(13) . . ?
F16 C16 C11 120.44(13) . . ?
F16 C16 C15 116.88(14) . . ?
C15 C16 C11 122.68(14) . . ?
F12 C12 C11 119.51(13) . . ?
F12 C12 C13 117.66(14) . . ?
C13 C12 C11 122.83(14) . . ?
N1 C3 H3 109.1 . . ?
C2 C3 N1 104.76(11) . . ?
C2 C3 H3 109.1 . . ?
C2 C3 C51 111.63(12) . . ?
C51 C3 N1 113.15(12) . . ?
C51 C3 H3 109.1 . . ?
F26 C26 C21 121.03(13) . . ?
F26 C26 C25 113.96(13) . . ?
C25 C26 C21 125.00(14) . . ?
C26 C21 C22 112.46(14) . . ?
C26 C21 B1 127.92(13) . . ?
C22 C21 B1 119.12(13) . . ?
C16 C11 C1 122.73(13) . . ?
C12 C11 C1 121.42(13) . . ?
C12 C11 C16 115.77(14) . . ?
C7 C4 N1 107.66(12) . . ?
C7 C4 C6 109.11(12) . . ?
C6 C4 N1 108.04(12) . . ?
C5 C4 N1 113.43(12) . . ?
C5 C4 C7 110.07(13) . . ?
C5 C4 C6 108.43(13) . . ?
C52 C51 C3 120.50(14) . . ?
C52 C51 C56 118.65(14) . . ?
C56 C51 C3 120.81(14) . . ?
F25 C25 C26 120.11(14) . . ?
F25 C25 C24 120.28(14) . . ?
C24 C25 C26 119.61(14) . . ?
F22 C22 C21 119.66(13) . . ?
F22 C22 C23 115.62(13) . . ?
C23 C22 C21 124.71(14) . . ?
F36 C36 C31 120.72(14) . . ?
F36 C36 C35 114.78(13) . . ?
C35 C36 C31 124.49(14) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F15 C15 C16 120.18(15) . . ?
F15 C15 C14 120.26(14) . . ?
C14 C15 C16 119.55(14) . . ?
F33 C33 C32 120.22(14) . . ?
F33 C33 C34 119.92(14) . . ?
C34 C33 C32 119.84(14) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.28(16) . . ?
C45 C46 H46 119.9 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.57(16) . . ?
C53 C52 H52 119.7 . . ?
C51 C56 H56 119.6 . . ?
C51 C56 C55 120.80(16) . . ?
C55 C56 H56 119.6 . . ?
F24 C24 C25 120.71(15) . . ?
F24 C24 C23 120.62(15) . . ?
C25 C24 C23 118.68(14) . . ?
F13 C13 C12 120.58(14) . . ?
F13 C13 C14 119.93(14) . . ?
C12 C13 C14 119.48(15) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.63(16) . . ?
C43 C42 H42 119.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F35 C35 C36 120.53(14) . . ?
F35 C35 C34 119.78(14) . . ?
C34 C35 C36 119.68(14) . . ?
F23 C23 C22 120.68(15) . . ?
F23 C23 C24 119.81(14) . . ?
C24 C23 C22 119.51(15) . . ?
F34 C34 C33 120.73(15) . . ?
F34 C34 C35 120.54(15) . . ?
C33 C34 C35 118.73(14) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.23(16) . . ?
C54 C53 H53 119.9 . . ?
C56 C55 H55 120.1 . . ?
C54 C55 C56 119.89(17) . . ?
C54 C55 H55 120.1 . . ?
C53 C54 C55 119.81(16) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
F14 C14 C15 120.12(15) . . ?
F14 C14 C13 120.19(15) . . ?
C15 C14 C13 119.67(14) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.03(17) . . ?
C44 C43 H43 120.0 . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.53(17) . . ?
C44 C45 H45 119.7 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.87(16) . . ?
C45 C44 H44 120.1 . . ?
C31 B1 N1 111.62(12) . . ?
C1 B1 N1 97.54(11) . . ?
C1 B1 C31 110.78(12) . . ?
C1 B1 C21 108.84(12) . . ?
C21 B1 N1 112.56(12) . . ?
C21 B1 C31 114.23(12) . . ?

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
F32 C32 C33 F33 -3.3(2) . . . . ?
F32 C32 C33 C34 175.34(14) . . . . ?
F22 C22 C23 F23 0.2(2) . . . . ?
F22 C22 C23 C24 -179.58(14) . . . . ?
F36 C36 C35 F35 1.9(2) . . . . ?
F36 C36 C35 C34 -177.29(14) . . . . ?
F12 C12 C11 C1 4.9(2) . . . . ?
F12 C12 C11 C16 -178.19(13) . . . . ?
F12 C12 C13 F13 -0.1(2) . . . . ?
F12 C12 C13 C14 179.07(15) . . . . ?
F16 C16 C11 C1 -4.5(2) . . . . ?
F16 C16 C11 C12 178.66(13) . . . . ?
F16 C16 C15 F15 0.2(2) . . . . ?
F16 C16 C15 C14 -179.01(15) . . . . ?
F26 C26 C21 C22 -177.80(13) . . . . ?
F26 C26 C21 B1 -6.1(2) . . . . ?
F26 C26 C25 F25 -1.4(2) . . . . ?
F26 C26 C25 C24 178.84(14) . . . . ?
F33 C33 C34 F34 -2.0(2) . . . . ?
F33 C33 C34 C35 177.14(14) . . . . ?
F25 C25 C24 F24 -0.1(2) . . . . ?
F25 C25 C24 C23 179.70(14) . . . . ?
F15 C15 C14 F14 -1.0(3) . . . . ?
F15 C15 C14 C13 -179.24(15) . . . . ?
F24 C24 C23 F23 0.5(2) . . . . ?
F24 C24 C23 C22 -179.76(14) . . . . ?
F35 C35 C34 F34 1.2(3) . . . . ?
F35 C35 C34 C33 -177.95(15) . . . . ?
F13 C13 C14 F14 0.5(3) . . . . ?
F13 C13 C14 C15 178.72(16) . . . . ?
N1 C3 C51 C52 130.47(14) . . . . ?
N1 C3 C51 C56 -51.86(19) . . . . ?
C41 C2 C3 N1 177.32(12) . . . . ?
C41 C2 C3 C51 54.52(17) . . . . ?
C41 C46 C45 C44 -0.3(2) . . . . ?
C41 C42 C43 C44 0.7(3) . . . . ?
C31 C32 C33 F33 -179.63(14) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C31 C36 C35 F35 -179.36(14) . . . . ?
C31 C36 C35 C34 1.4(3) . . . . ?
C1 C2 C3 N1 -6.06(16) . . . . ?
C1 C2 C3 C51 -128.87(14) . . . . ?
C32 C31 C36 F36 175.07(13) . . . . ?
C32 C31 C36 C35 -3.6(2) . . . . ?
C32 C31 B1 N1 -67.98(18) . . . . ?
C32 C31 B1 C1 39.56(19) . . . . ?
C32 C31 B1 C21 162.90(13) . . . . ?
C32 C33 C34 F34 179.39(15) . . . . ?
C32 C33 C34 C35 -1.5(3) . . . . ?
C2 C41 C46 C45 -177.63(14) . . . . ?
C2 C41 C42 C43 177.44(15) . . . . ?
C2 C1 C11 C16 85.5(2) . . . . ?
C2 C1 C11 C12 -97.80(19) . . . . ?
C2 C1 B1 N1 11.06(15) . . . . ?
C2 C1 B1 C31 -105.53(15) . . . . ?
C2 C1 B1 C21 128.07(14) . . . . ?
C2 C3 C51 C52 -111.65(15) . . . . ?
C2 C3 C51 C56 66.02(18) . . . . ?
C16 C15 C14 F14 178.18(15) . . . . ?
C16 C15 C14 C13 0.0(3) . . . . ?
C12 C13 C14 F14 -178.68(15) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C3 N1 C4 C7 174.32(12) . . . . ?
C3 N1 C4 C6 56.60(16) . . . . ?
C3 N1 C4 C5 -63.64(16) . . . . ?
C3 N1 B1 C31 101.79(13) . . . . ?
C3 N1 B1 C1 -14.15(14) . . . . ?
C3 N1 B1 C21 -128.21(13) . . . . ?
C3 C51 C52 C53 179.14(14) . . . . ?
C3 C51 C56 C55 179.69(14) . . . . ?
C26 C21 C22 F22 178.68(13) . . . . ?
C26 C21 C22 C23 -1.7(2) . . . . ?
C26 C21 B1 N1 9.7(2) . . . . ?
C26 C21 B1 C31 138.36(16) . . . . ?
C26 C21 B1 C1 -97.26(18) . . . . ?
C26 C25 C24 F24 179.68(15) . . . . ?
C26 C25 C24 C23 -0.5(2) . . . . ?
C21 C26 C25 F25 179.22(14) . . . . ?
C21 C26 C25 C24 -0.6(3) . . . . ?
C21 C22 C23 F23 -179.51(15) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C11 C1 C2 C41 -3.5(2) . . . . ?
C11 C1 C2 C3 -179.71(13) . . . . ?
C11 C1 B1 N1 -173.15(13) . . . . ?
C11 C1 B1 C31 70.25(17) . . . . ?
C11 C1 B1 C21 -56.15(17) . . . . ?
C11 C16 C15 F15 -179.82(14) . . . . ?
C11 C16 C15 C14 1.0(3) . . . . ?
C11 C12 C13 F13 -179.12(15) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C4 N1 C3 C2 154.16(12) . . . . ?
C4 N1 C3 C51 -84.02(15) . . . . ?
C4 N1 B1 C31 -36.53(17) . . . . ?
C4 N1 B1 C1 -152.46(12) . . . . ?
C4 N1 B1 C21 93.47(15) . . . . ?
C51 C52 C53 C54 0.5(2) . . . . ?
C51 C56 C55 C54 1.9(2) . . . . ?
C25 C26 C21 C22 1.6(2) . . . . ?
C25 C26 C21 B1 173.23(15) . . . . ?
C25 C24 C23 F23 -179.33(14) . . . . ?
C25 C24 C23 C22 0.4(2) . . . . ?
C22 C21 B1 N1 -179.11(13) . . . . ?
C22 C21 B1 C31 -50.47(19) . . . . ?
C22 C21 B1 C1 73.91(17) . . . . ?
C36 C31 C32 F32 -172.81(13) . . . . ?
C36 C31 C32 C33 3.4(2) . . . . ?
C36 C31 B1 N1 115.04(16) . . . . ?
C36 C31 B1 C1 -137.42(15) . . . . ?
C36 C31 B1 C21 -14.1(2) . . . . ?
C36 C35 C34 F34 -179.56(15) . . . . ?
C36 C35 C34 C33 1.3(3) . . . . ?
C15 C16 C11 C1 175.53(15) . . . . ?
C15 C16 C11 C12 -1.3(2) . . . . ?
C46 C41 C2 C1 52.7(2) . . . . ?
C46 C41 C2 C3 -131.22(15) . . . . ?
C46 C41 C42 C43 -1.3(2) . . . . ?
C46 C45 C44 C43 -0.4(3) . . . . ?
C52 C51 C56 C55 -2.6(2) . . . . ?
C52 C53 C54 C55 -1.2(3) . . . . ?
C56 C51 C52 C53 1.4(2) . . . . ?
C56 C55 C54 C53 0.1(2) . . . . ?
C13 C12 C11 C1 -176.09(15) . . . . ?
C13 C12 C11 C16 0.8(2) . . . . ?
C42 C41 C2 C1 -126.06(17) . . . . ?
C42 C41 C2 C3 50.04(19) . . . . ?
C42 C41 C46 C45 1.1(2) . . . . ?
C42 C43 C44 C45 0.2(3) . . . . ?
B1 N1 C3 C2 13.00(14) . . . . ?
B1 N1 C3 C51 134.82(12) . . . . ?
B1 N1 C4 C7 -50.19(17) . . . . ?
B1 N1 C4 C6 -167.91(12) . . . . ?
B1 N1 C4 C5 71.85(17) . . . . ?
B1 C31 C32 F32 9.8(2) . . . . ?
B1 C31 C32 C33 -173.97(14) . . . . ?
B1 C31 C36 F36 -7.7(2) . . . . ?
B1 C31 C36 C35 173.64(15) . . . . ?
B1 C1 C2 C41 172.33(14) . . . . ?
B1 C1 C2 C3 -3.92(18) . . . . ?
B1 C1 C11 C16 -89.84(18) . . . . ?
B1 C1 C11 C12 86.83(18) . . . . ?
B1 C21 C22 F22 6.2(2) . . . . ?
B1 C21 C22 C23 -174.13(15) . . . . ?

_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_cxy3163_0m
_database_code_depnum_ccdc_archive 'CCDC 2059108'
loop_
_audit_author_name
_audit_author_address
'Guo-Qiang Chen'
;Shenzhen University
China
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-07-03 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)

;
_audit_creation_date             2021-10-12
_chemical_formula_sum            'C41 H29 B F15 N'
_chemical_formula_weight         831.460
_refine_ls_R_factor_all          0.037
_cell_length_a                   14.4842(6)
_cell_length_b                   14.7009(6)
_cell_length_c                   21.3117(9)
_cell_angle_alpha                75.764(2)
_cell_angle_beta                 80.113(2)
_cell_angle_gamma                75.132(2)
_cell_volume                     4222.6(3)
_cell_formula_units_Z            4
_symmetry_cell_setting           triclinic
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
F ? ?
N ? ?
C ? ?
H ? ?
B ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
F22 F 0.9777(0) 0.5465(0) 0.8385(0) 1.000 2 i ? d Uani 0.02193(16)
F26' F 0.5858(1) 0.146() 0.8639(0) 1.000 2 i ? d Uani 0.02308(17)
F36' F 0.3660(1) 0.3192(0) 0.7153(0) 1.000 2 i ? d Uani 0.02376(17)
F32 F 0.9414(1) 0.8723(0) 0.7342(0) 1.000 2 i ? d Uani 0.02384(17)
F36 F 0.9175(1) 0.6469(1) 0.9358(0) 1.000 2 i ? d Uani 0.02573(17)
F22' F 0.4304(1) 0.4247(1) 0.9486(0) 1.000 2 i ? d Uani 0.02645(17)
F32' F 0.4090(1) 0.1302(1) 0.9285(0) 1.000 2 i ? d Uani 0.02728(18)
F26 F 0.6389(0) 0.6673(1) 0.8594(0) 1.000 2 i ? d Uani 0.02595(17)
F25 F 0.6169(1) 0.4953(1) 0.9225(0) 1.000 2 i ? d Uani 0.02793(18)
F16' F 0.5718(1) 0.2205(1) 0.6952(0) 1.000 2 i ? d Uani 0.02928(18)
F23 F 0.9517(1) 0.3732(1) 0.8968(0) 1.000 2 i ? d Uani 0.02829(18)
F24' F 0.6832(1) 0.1993(1) 1.0471(0) 1.000 2 i ? d Uani 0.02961(18)
F25' F 0.7005(1) 0.0908(1) 0.9567(0) 1.000 2 i ? d Uani 0.03109(19)
F23' F 0.5461(1) 0.3663(1) 1.0402(0) 1.000 2 i ? d Uani 0.02948(18)
F12' F 0.6608(1) 0.4013(1) 0.8202(0) 1.000 2 i ? d Uani 0.02989(19)
F12 F 1.0642(1) 0.6994(1) 0.6909(0) 1.000 2 i ? d Uani 0.03084(19)
F33 F 1.0841(1) 0.9186(1) 0.7707(0) 1.000 2 i ? d Uani 0.03033(19)
F24 F 0.7713(1) 0.3437(1) 0.9428(0) 1.000 2 i ? d Uani 0.03154(19)
F16 F 0.8049(1) 0.5492(1) 0.7165(0) 1.000 2 i ? d Uani 0.03211(19)
F35 F 1.0631(1) 0.6925(1) 0.9688(0) 1.000 2 i ? d Uani 0.0352(2)
F34 F 1.1480(1) 0.8311(1) 0.8889(0) 1.000 2 i ? d Uani 0.0376(2)
F35' F 0.3171(1) 0.1764(1) 0.685() 1.000 2 i ? d Uani 0.0363(2)
F15' F 0.7567(1) 0.1304(1) 0.6735(0) 1.000 2 i ? d Uani 0.0395(2)
F13 F 1.1850(1) 0.5430(1) 0.6549(0) 1.000 2 i ? d Uani 0.0402(2)
F33' F 0.3596(1) -0.0104(1) 0.8958(0) 1.000 2 i ? d Uani 0.0406(2)
F15 F 0.9266(1) 0.3944(1) 0.6799(1) 1.000 2 i ? d Uani 0.0461(3)
F14 F 1.1175(1) 0.3905(1) 0.6499(1) 1.000 2 i ? d Uani 0.0468(3)
F13' F 0.8445(1) 0.3087(1) 0.8004(0) 1.000 2 i ? d Uani 0.0466(3)
F34' F 0.3113(1) 0.0097(1) 0.7739(0) 1.000 2 i ? d Uani 0.0497(3)
F14' F 0.8941(1) 0.1743(1) 0.7245(1) 1.000 2 i ? d Uani 0.0546(3)
N2 N 0.7391(1) 0.8102(1) 0.7952(0) 1.000 2 i ? d Uani 0.0191(2)
N1' N 0.3534(1) 0.4194(1) 0.8386(0) 1.000 2 i ? d Uani 0.0181(2)
C41 C 0.8341(1) 0.8150(1) 0.6165(1) 1.000 2 i ? d Uani 0.0191(3)
C2 C 0.8175(1) 0.7895(1) 0.6886(1) 1.000 2 i ? d Uani 0.0186(3)
C26' C 0.4978(1) 0.2867(1) 0.9016(1) 1.000 2 i ? d Uani 0.0185(3)
C36' C 0.3701(1) 0.2376(1) 0.7618(1) 1.000 2 i ? d Uani 0.0210(3)
C44 C 0.8702(1) 0.8685(1) 0.4789(1) 1.000 2 i ? d Uani 0.0204(3)
C11' C 0.6093(1) 0.3150(1) 0.7583(1) 1.000 2 i ? d Uani 0.0191(3)
C11 C 0.9304(1) 0.6296(1) 0.7061(1) 1.000 2 i ? d Uani 0.0183(3)
C25' C 0.5713(1) 0.2032(1) 0.9074(1) 1.000 2 i ? d Uani 0.0197(3)
C41' C 0.4988(1) 0.5062(1) 0.6791(1) 1.000 2 i ? d Uani 0.0212(3)
C22' C 0.5539(1) 0.3108(1) 0.9974(1) 1.000 2 i ? d Uani 0.0221(3)
C3 C 0.7431(1) 0.8600(1) 0.7230(1) 1.000 2 i ? d Uani 0.0202(3)
H017 H 0.7650 0.9213 0.7163 1.000 2 i ? calc Uiso 0.02400
C1' C 0.5077(1) 0.3630(1) 0.7753(1) 1.000 2 i ? d Uani 0.0177(3)
C24 C 0.7839(1) 0.4317(1) 0.9128(1) 1.000 2 i ? d Uani 0.0231(3)
C24' C 0.6323(1) 0.1725(1) 0.9550(1) 1.000 2 i ? d Uani 0.0224(3)
C21 C 0.8107(1) 0.6192(1) 0.8479(1) 1.000 2 i ? d Uani 0.0187(3)
C12 C 1.0280(1) 0.6250(1) 0.6890(1) 1.000 2 i ? d Uani 0.0214(3)
C25 C 0.7063(1) 0.5083(1) 0.9027(1) 1.000 2 i ? d Uani 0.0218(3)
C31 C 0.9225(1) 0.7521(1) 0.8307(1) 1.000 2 i ? d Uani 0.0193(3)
C21' C 0.4944(1) 0.3384(1) 0.9486(1) 1.000 2 i ? d Uani 0.0206(3)
C23' C 0.6238(1) 0.2265(1) 1.0012(1) 1.000 2 i ? d Uani 0.0225(3)
C22 C 0.8857(1) 0.5382(1) 0.8587(1) 1.000 2 i ? d Uani 0.0193(3)
C1 C 0.8622(1) 0.7124(1) 0.7290(1) 1.000 2 i ? d Uani 0.0178(3)
C32' C 0.3900(1) 0.1460(1) 0.8662(1) 1.000 2 i ? d Uani 0.0230(3)
C51' C 0.3482(1) 0.5909(1) 0.7752(1) 1.000 2 i ? d Uani 0.0215(3)
C23 C 0.8748(1) 0.4468(1) 0.8898(1) 1.000 2 i ? d Uani 0.0218(3)
C44' C 0.5563(1) 0.6204(1) 0.5580(1) 1.000 2 i ? d Uani 0.0216(3)
C32 C 0.9704(1) 0.8218(1) 0.7922(1) 1.000 2 i ? d Uani 0.0205(3)
C2' C 0.4638(1) 0.4482(1) 0.7420(1) 1.000 2 i ? d Uani 0.0203(3)
C26 C 0.7212(1) 0.5981(1) 0.8701(1) 1.000 2 i ? d Uani 0.0207(3)
C16' C 0.6378(1) 0.2452(1) 0.7210(1) 1.000 2 i ? d Uani 0.0221(3)
C12' C 0.6825(1) 0.3342(1) 0.7837(1) 1.000 2 i ? d Uani 0.0235(3)
C45 C 0.8566(1) 0.7770(1) 0.5100(1) 1.000 2 i ? d Uani 0.0224(3)
H01S H 0.8596 0.7314 0.4845 1.000 2 i ? calc Uiso 0.02700
C36 C 0.9578(1) 0.7125(1) 0.8907(1) 1.000 2 i ? d Uani 0.0216(3)
C16 C 0.8991(1) 0.5494(1) 0.7025(1) 1.000 2 i ? d Uani 0.0233(3)
C31' C 0.3970(1) 0.2326(1) 0.8227(1) 1.000 2 i ? d Uani 0.0195(3)
C51 C 0.6474(1) 0.8804(1) 0.6964(1) 1.000 2 i ? d Uani 0.0231(3)
C13 C 1.0904(1) 0.5455(1) 0.6703(1) 1.000 2 i ? d Uani 0.0266(3)
C35 C 1.0334(1) 0.7358(1) 0.9102(1) 1.000 2 i ? d Uani 0.0255(3)
C40 C 0.8859(1) 0.9009(1) 0.4045(1) 1.000 2 i ? d Uani 0.0230(3)
C46 C 0.8388(1) 0.7509(1) 0.5774(1) 1.000 2 i ? d Uani 0.0223(3)
H020 H 0.8296 0.6879 0.5971 1.000 2 i ? calc Uiso 0.02700
C33 C 1.0446(1) 0.8487(1) 0.8104(1) 1.000 2 i ? d Uani 0.0241(3)
C3' C 0.3627(1) 0.4861(1) 0.7719(1) 1.000 2 i ? d Uani 0.0203(3)
H3' H 0.3153 0.4801 0.7450 1.000 2 i ? calc Uiso 0.02400
C45' C 0.6099(1) 0.5967(1) 0.6105(1) 1.000 2 i ? d Uani 0.0262(3)
H45' H 0.6671 0.6196 0.6053 1.000 2 i ? calc Uiso 0.03100
C42' C 0.4454(1) 0.5290(1) 0.6271(1) 1.000 2 i ? d Uani 0.0255(3)
H42' H 0.3882 0.5064 0.6323 1.000 2 i ? calc Uiso 0.03100
C35' C 0.3424(1) 0.1650(1) 0.7446(1) 1.000 2 i ? d Uani 0.0271(3)
C15' C 0.7322(1) 0.1984(1) 0.7096(1) 1.000 2 i ? d Uani 0.0282(3)
C46' C 0.5824(1) 0.5408(1) 0.6700(1) 1.000 2 i ? d Uani 0.0259(3)
H46' H 0.6207 0.5259 0.7047 1.000 2 i ? calc Uiso 0.03100
C4' C 0.2488(1) 0.4184(1) 0.8705(1) 1.000 2 i ? d Uani 0.0242(3)
C56 C 0.6048(1) 0.8051(1) 0.6982(1) 1.000 2 i ? d Uani 0.0265(3)
H029 H 0.6349 0.7411 0.7174 1.000 2 i ? calc Uiso 0.03200
C40' C 0.5888(1) 0.6829(1) 0.4931(1) 1.000 2 i ? d Uani 0.0246(3)
C33' C 0.3630(1) 0.0711(1) 0.8510(1) 1.000 2 i ? d Uani 0.0291(3)
C43' C 0.4738(1) 0.5844(1) 0.5676(1) 1.000 2 i ? d Uani 0.0253(3)
H43' H 0.4362 0.5979 0.5326 1.000 2 i ? calc Uiso 0.03000
C42 C 0.8476(1) 0.9068(1) 0.5857(1) 1.000 2 i ? d Uani 0.0262(3)
H02D H 0.8445 0.9524 0.6112 1.000 2 i ? calc Uiso 0.03100
C4 C 0.7008(1) 0.8784(1) 0.8438(1) 1.000 2 i ? d Uani 0.0243(3)
C14 C 1.0570(1) 0.4675(1) 0.6679(1) 1.000 2 i ? d Uani 0.0302(3)
C7 C 0.7031(1) 0.8167(1) 0.9129(1) 1.000 2 i ? d Uani 0.0278(3)
H02A H 0.7687 0.7790 0.9186 1.000 2 i ? calc Uiso 0.04200
H02B H 0.6595 0.7731 0.9200 1.000 2 i ? calc Uiso 0.04200
H02C H 0.6826 0.8586 0.9445 1.000 2 i ? calc Uiso 0.04200
C34 C 1.0774(1) 0.8051(1) 0.8701(1) 1.000 2 i ? d Uani 0.0270(3)
C52' C 0.2843(1) 0.6598(1) 0.7368(1) 1.000 2 i ? d Uani 0.0279(3)
H52' H 0.2502 0.6405 0.7099 1.000 2 i ? calc Uiso 0.03400
C56' C 0.3999(1) 0.6195(1) 0.8130(1) 1.000 2 i ? d Uani 0.0285(3)
H56' H 0.4457 0.5730 0.8380 1.000 2 i ? calc Uiso 0.03400
C15 C 0.9602(1) 0.4694(1) 0.6837(1) 1.000 2 i ? d Uani 0.0294(3)
C13' C 0.7774(1) 0.2879(1) 0.7736(1) 1.000 2 i ? d Uani 0.0310(3)
C34' C 0.3394(1) 0.0804(1) 0.7897(1) 1.000 2 i ? d Uani 0.0323(3)
C7' C 0.2536(1) 0.3456(1) 0.9354(1) 1.000 2 i ? d Uani 0.0307(3)
H7'A H 0.1883 0.3417 0.9557 1.000 2 i ? calc Uiso 0.04600
H7'B H 0.2863 0.3662 0.9643 1.000 2 i ? calc Uiso 0.04600
H7'C H 0.2894 0.2822 0.9279 1.000 2 i ? calc Uiso 0.04600
C43 C 0.8655(1) 0.9325(1) 0.5186(1) 1.000 2 i ? d Uani 0.0272(3)
H02O H 0.8749 0.9954 0.4990 1.000 2 i ? calc Uiso 0.03300
C48 C 0.7947(1) 0.9740(1) 0.3819(1) 1.000 2 i ? d Uani 0.0312(3)
H02E H 0.7394 0.9439 0.3953 1.000 2 i ? calc Uiso 0.04700
H02F H 0.8030 0.9947 0.3343 1.000 2 i ? calc Uiso 0.04700
H02G H 0.7836 1.0300 0.4017 1.000 2 i ? calc Uiso 0.04700
C47 C 0.9725(1) 0.9483(1) 0.3846(1) 1.000 2 i ? d Uani 0.0306(3)
H02H H 0.9602 1.0047 0.4041 1.000 2 i ? calc Uiso 0.04600
H02I H 0.9823 0.9684 0.3370 1.000 2 i ? calc Uiso 0.04600
H02J H 1.0301 0.9020 0.4000 1.000 2 i ? calc Uiso 0.04600
C55 C 0.5187(1) 0.8223(1) 0.6723(1) 1.000 2 i ? d Uani 0.0355(4)
H02R H 0.4898 0.7704 0.6742 1.000 2 i ? calc Uiso 0.04300
C52 C 0.6040(1) 0.9735(1) 0.6668(1) 1.000 2 i ? d Uani 0.0325(3)
H02S H 0.6331 1.0255 0.6643 1.000 2 i ? calc Uiso 0.03900
C48' C 0.5973(1) 0.7796(1) 0.5042(1) 1.000 2 i ? d Uani 0.0308(3)
H48A H 0.6217 0.8178 0.4631 1.000 2 i ? calc Uiso 0.04600
H48B H 0.6418 0.7679 0.5367 1.000 2 i ? calc Uiso 0.04600
H48C H 0.5339 0.8149 0.5200 1.000 2 i ? calc Uiso 0.04600
C49 C 0.9035(1) 0.8167(1) 0.3704(1) 1.000 2 i ? d Uani 0.0307(3)
H02K H 0.9599 0.7680 0.3854 1.000 2 i ? calc Uiso 0.04600
H02L H 0.9146 0.8401 0.3232 1.000 2 i ? calc Uiso 0.04600
H02M H 0.8471 0.7882 0.3809 1.000 2 i ? calc Uiso 0.04600
C5 C 0.7604(1) 0.9533(1) 0.8346(1) 1.000 2 i ? d Uani 0.0309(3)
H02N H 0.7294 0.9995 0.8623 1.000 2 i ? calc Uiso 0.04600
H02P H 0.7651 0.9874 0.7889 1.000 2 i ? calc Uiso 0.04600
H02Q H 0.8250 0.9213 0.8467 1.000 2 i ? calc Uiso 0.04600
C14' C 0.8026(1) 0.2195(1) 0.7358(1) 1.000 2 i ? d Uani 0.0340(3)
C47' C 0.5182(1) 0.7041(1) 0.4427(1) 1.000 2 i ? d Uani 0.0322(3)
H47A H 0.4550 0.7381 0.4597 1.000 2 i ? calc Uiso 0.04800
H47B H 0.5128 0.6434 0.4339 1.000 2 i ? calc Uiso 0.04800
H47C H 0.5417 0.7443 0.4023 1.000 2 i ? calc Uiso 0.04800
C49' C 0.6871(1) 0.6298(1) 0.4654(1) 1.000 2 i ? d Uani 0.0345(4)
H49A H 0.7085 0.6692 0.4238 1.000 2 i ? calc Uiso 0.05200
H49B H 0.6818 0.5681 0.4584 1.000 2 i ? calc Uiso 0.05200
H49C H 0.7339 0.6185 0.4962 1.000 2 i ? calc Uiso 0.05200
C53' C 0.2700(1) 0.7565(1) 0.7373(1) 1.000 2 i ? d Uani 0.0389(4)
H53' H 0.2267 0.8035 0.7105 1.000 2 i ? calc Uiso 0.04700
C6' C 0.1914(1) 0.3917(1) 0.8272(1) 1.000 2 i ? d Uani 0.0368(4)
H6'A H 0.2214 0.3266 0.8202 1.000 2 i ? calc Uiso 0.05500
H6'B H 0.1904 0.4375 0.7851 1.000 2 i ? calc Uiso 0.05500
H6'C H 0.1254 0.3937 0.8482 1.000 2 i ? calc Uiso 0.05500
C6 C 0.5964(1) 0.9291(1) 0.8341(1) 1.000 2 i ? d Uani 0.0378(4)
H03A H 0.5599 0.8813 0.8344 1.000 2 i ? calc Uiso 0.05700
H03B H 0.5945 0.9754 0.7922 1.000 2 i ? calc Uiso 0.05700
H03C H 0.5679 0.9631 0.8695 1.000 2 i ? calc Uiso 0.05700
C55' C 0.3845(1) 0.7160(1) 0.8142(1) 1.000 2 i ? d Uani 0.0402(4)
H55' H 0.4190 0.7355 0.8408 1.000 2 i ? calc Uiso 0.04800
C53 C 0.5179(1) 0.9903(1) 0.6408(1) 1.000 2 i ? d Uani 0.0439(4)
H033 H 0.4881 1.0539 0.6207 1.000 2 i ? calc Uiso 0.05300
C54' C 0.3190(2) 0.7842(1) 0.7768(1) 1.000 2 i ? d Uani 0.0454(5)
H54' H 0.3079 0.8502 0.7783 1.000 2 i ? calc Uiso 0.05400
C5' C 0.1991(1) 0.5177(1) 0.8846(1) 1.000 2 i ? d Uani 0.0406(4)
H5'A H 0.1373 0.5144 0.9111 1.000 2 i ? calc Uiso 0.06100
H5'B H 0.1884 0.5644 0.8434 1.000 2 i ? calc Uiso 0.06100
H5'C H 0.2400 0.5380 0.9083 1.000 2 i ? calc Uiso 0.06100
B1 B 0.8362(1) 0.7209(1) 0.8047(1) 1.000 2 i ? d Uani 0.0180(3)
C54 C 0.4754(1) 0.9150(2) 0.6440(1) 1.000 2 i ? d Uani 0.0436(4)
H037 H 0.4161 0.9270 0.6266 1.000 2 i ? calc Uiso 0.05200
B1' B 0.4383(1) 0.3192(1) 0.8375(1) 1.000 2 i ? d Uani 0.0181(3)
H00V H 0.6930(12) 0.7780(12) 0.8010(8) 1.000 2 i ? d Uiso 0.022(4)
H1' H 0.3755(12) 0.4478(12) 0.8661(9) 1.000 2 i ? d Uiso 0.028(4)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F22 C22 . . 1.3559(15) no
F26' C25' . . 1.3555(15) no
F36' C36' . . 1.3516(15) no
F32 C32 . . 1.3503(15) no
F36 C36 . . 1.3544(16) no
F22' C21' . . 1.3663(15) no
F32' C32' . . 1.3534(17) no
F26 C26 . . 1.3656(15) no
F25 C25 . . 1.3380(16) no
F16' C16' . . 1.3425(16) no
F23 C23 . . 1.3393(15) no
F24' C23' . . 1.3324(16) no
F25' C24' . . 1.3432(15) no
F23' C22' . . 1.3390(15) no
F12' C12' . . 1.3448(16) no
F12 C12 . . 1.3407(16) no
F33 C33 . . 1.3446(16) no
F24 C24 . . 1.3376(16) no
F16 C16 . . 1.3461(16) no
F35 C35 . . 1.3414(16) no
F34 C34 . . 1.3307(17) no
F35' C35' . . 1.3410(17) no
F15' C15' . . 1.3487(16) no
F13 C13 . . 1.3452(17) no
F33' C33' . . 1.3427(17) no
F15 C15 . . 1.3393(17) no
F14 C14 . . 1.3366(17) no
F13' C13' . . 1.3392(18) no
F34' C34' . . 1.3392(17) no
F14' C14' . . 1.3322(18) no
N2 C3 . . 1.5298(16) no
N2 C4 . . 1.5535(16) no
N2 B1 . . 1.6623(17) no
N2 H00V . . 0.889(18) no
N1' C3' . . 1.5227(16) no
N1' C4' . . 1.5518(17) no
N1' B1' . . 1.6608(17) no
N1' H1' . . 0.935(18) no
C41 C2 . . 1.4826(18) no
C41 C46 . . 1.3859(19) no
C41 C42 . . 1.3951(19) no
C2 C3 . . 1.5176(18) no
C2 C1 . . 1.3339(19) no
C26' C25' . . 1.3977(18) no
C26' C21' . . 1.3874(19) no
C26' B1' . . 1.6466(19) no
C36' C31' . . 1.396(2) no
C36' C35' . . 1.379(2) no
C44 C45 . . 1.3935(19) no
C44 C40 . . 1.5326(18) no
C44 C43 . . 1.394(2) no
C11' C1' . . 1.4840(18) no
C11' C16' . . 1.3890(19) no
C11' C12' . . 1.386(2) no
C11 C12 . . 1.3873(19) no
C11 C1 . . 1.4835(18) no
C11 C16 . . 1.3905(19) no
C25' C24' . . 1.375(2) no
C41' C2' . . 1.4858(18) no
C41' C42' . . 1.384(2) no
C41' C46' . . 1.396(2) no
C22' C21' . . 1.382(2) no
C22' C23' . . 1.379(2) no
C3 H017 . . 1.0000 no
C3 C51 . . 1.5185(19) no
C1' C2' . . 1.3373(19) no
C1' B1' . . 1.6233(19) no
C24 C25 . . 1.376(2) no
C24 C23 . . 1.378(2) no
C24' C23' . . 1.380(2) no
C21 C22 . . 1.3927(19) no
C21 C26 . . 1.3866(19) no
C21 B1 . . 1.6461(19) no
C12 C13 . . 1.379(2) no
C25 C26 . . 1.384(2) no
C31 C32 . . 1.3998(19) no
C31 C36 . . 1.3932(19) no
C31 B1 . . 1.654(2) no
C22 C23 . . 1.3787(19) no
C1 B1 . . 1.6206(18) no
C32' C31' . . 1.3949(19) no
C32' C33' . . 1.382(2) no
C51' C3' . . 1.5188(18) no
C51' C52' . . 1.387(2) no
C51' C56' . . 1.385(2) no
C44' C45' . . 1.393(2) no
C44' C40' . . 1.5342(18) no
C44' C43' . . 1.392(2) no
C32 C33 . . 1.379(2) no
C2' C3' . . 1.5141(18) no
C16' C15' . . 1.373(2) no
C12' C13' . . 1.374(2) no
C45 H01S . . 0.9500 no
C45 C46 . . 1.3909(19) no
C36 C35 . . 1.381(2) no
C16 C15 . . 1.379(2) no
C31' B1' . . 1.6534(19) no
C51 C56 . . 1.390(2) no
C51 C52 . . 1.392(2) no
C13 C14 . . 1.370(2) no
C35 C34 . . 1.375(2) no
C40 C48 . . 1.539(2) no
C40 C47 . . 1.535(2) no
C40 C49 . . 1.530(2) no
C46 H020 . . 0.9500 no
C33 C34 . . 1.381(2) no
C3' H3' . . 1.0000 no
C45' H45' . . 0.9500 no
C45' C46' . . 1.388(2) no
C42' H42' . . 0.9500 no
C42' C43' . . 1.388(2) no
C35' C34' . . 1.378(2) no
C15' C14' . . 1.374(2) no
C46' H46' . . 0.9500 no
C4' C7' . . 1.5272(19) no
C4' C6' . . 1.519(2) no
C4' C5' . . 1.530(2) no
C56 H029 . . 0.9500 no
C56 C55 . . 1.389(2) no
C40' C48' . . 1.536(2) no
C40' C47' . . 1.531(2) no
C40' C49' . . 1.535(2) no
C33' C34' . . 1.371(2) no
C43' H43' . . 0.9500 no
C42 H02D . . 0.9500 no
C42 C43 . . 1.383(2) no
C4 C7 . . 1.529(2) no
C4 C5 . . 1.523(2) no
C4 C6 . . 1.529(2) no
C14 C15 . . 1.379(2) no
C7 H02A . . 0.9800 no
C7 H02B . . 0.9800 no
C7 H02C . . 0.9800 no
C52' H52' . . 0.9500 no
C52' C53' . . 1.386(2) no
C56' H56' . . 0.9500 no
C56' C55' . . 1.384(2) no
C13' C14' . . 1.380(2) no
C7' H7'A . . 0.9800 no
C7' H7'B . . 0.9800 no
C7' H7'C . . 0.9800 no
C43 H02O . . 0.9500 no
C48 H02E . . 0.9800 no
C48 H02F . . 0.9800 no
C48 H02G . . 0.9800 no
C47 H02H . . 0.9800 no
C47 H02I . . 0.9800 no
C47 H02J . . 0.9800 no
C55 H02R . . 0.9500 no
C55 C54 . . 1.379(3) no
C52 H02S . . 0.9500 no
C52 C53 . . 1.391(2) no
C48' H48A . . 0.9800 no
C48' H48B . . 0.9800 no
C48' H48C . . 0.9800 no
C49 H02K . . 0.9800 no
C49 H02L . . 0.9800 no
C49 H02M . . 0.9800 no
C5 H02N . . 0.9800 no
C5 H02P . . 0.9800 no
C5 H02Q . . 0.9800 no
C47' H47A . . 0.9800 no
C47' H47B . . 0.9800 no
C47' H47C . . 0.9800 no
C49' H49A . . 0.9800 no
C49' H49B . . 0.9800 no
C49' H49C . . 0.9800 no
C53' H53' . . 0.9500 no
C53' C54' . . 1.379(3) no
C6' H6'A . . 0.9800 no
C6' H6'B . . 0.9800 no
C6' H6'C . . 0.9800 no
C6 H03A . . 0.9800 no
C6 H03B . . 0.9800 no
C6 H03C . . 0.9800 no
C55' H55' . . 0.9500 no
C55' C54' . . 1.386(3) no
C53 H033 . . 0.9500 no
C53 C54 . . 1.382(3) no
C54' H54' . . 0.9500 no
C5' H5'A . . 0.9800 no
C5' H5'B . . 0.9800 no
C5' H5'C . . 0.9800 no
C54 H037 . . 0.9500 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 N2 C4 . . . 115.36(10) no
C3 N2 B1 . . . 107.90(9) no
C3 N2 H00V . . . 104.1(11) no
C4 N2 B1 . . . 122.59(10) no
C4 N2 H00V . . . 102.6(11) no
B1 N2 H00V . . . 101.5(11) no
C3' N1' C4' . . . 115.38(10) no
C3' N1' B1' . . . 107.88(9) no
C3' N1' H1' . . . 104.4(11) no
C4' N1' B1' . . . 122.56(10) no
C4' N1' H1' . . . 102.1(11) no
B1' N1' H1' . . . 101.7(11) no
C46 C41 C2 . . . 122.96(12) no
C46 C41 C42 . . . 117.64(12) no
C42 C41 C2 . . . 119.39(12) no
C41 C2 C3 . . . 117.71(11) no
C1 C2 C41 . . . 128.37(12) no
C1 C2 C3 . . . 113.88(11) no
C25' C26' B1' . . . 118.97(11) no
C21' C26' C25' . . . 112.22(12) no
C21' C26' B1' . . . 128.20(11) no
F36' C36' C31' . . . 120.45(12) no
F36' C36' C35' . . . 114.60(12) no
C35' C36' C31' . . . 124.90(13) no
C45 C44 C40 . . . 122.77(12) no
C45 C44 C43 . . . 116.88(12) no
C43 C44 C40 . . . 120.31(12) no
C16' C11' C1' . . . 124.27(12) no
C12' C11' C1' . . . 120.06(12) no
C12' C11' C16' . . . 115.53(12) no
C12 C11 C1 . . . 123.51(12) no
C12 C11 C16 . . . 115.66(12) no
C16 C11 C1 . . . 120.80(12) no
F26' C25' C26' . . . 119.49(12) no
F26' C25' C24' . . . 115.48(11) no
C24' C25' C26' . . . 125.03(12) no
C42' C41' C2' . . . 118.87(12) no
C42' C41' C46' . . . 117.94(12) no
C46' C41' C2' . . . 123.17(13) no
F23' C22' C21' . . . 120.62(12) no
F23' C22' C23' . . . 119.58(12) no
C23' C22' C21' . . . 119.78(12) no
N2 C3 H017 . . . 109.80 no
C2 C3 N2 . . . 104.64(10) no
C2 C3 H017 . . . 109.80 no
C2 C3 C51 . . . 109.74(11) no
C51 C3 N2 . . . 112.79(11) no
C51 C3 H017 . . . 109.80 no
C11' C1' B1' . . . 123.86(11) no
C2' C1' C11' . . . 123.79(12) no
C2' C1' B1' . . . 112.33(11) no
F24 C24 C25 . . . 120.69(12) no
F24 C24 C23 . . . 120.65(12) no
C25 C24 C23 . . . 118.65(12) no
F25' C24' C25' . . . 120.52(12) no
F25' C24' C23' . . . 119.69(12) no
C25' C24' C23' . . . 119.78(12) no
C22 C21 B1 . . . 118.45(11) no
C26 C21 C22 . . . 112.47(12) no
C26 C21 B1 . . . 128.65(12) no
F12 C12 C11 . . . 119.52(12) no
F12 C12 C13 . . . 118.18(12) no
C13 C12 C11 . . . 122.30(13) no
F25 C25 C24 . . . 120.13(12) no
F25 C25 C26 . . . 120.31(12) no
C24 C25 C26 . . . 119.52(12) no
C32 C31 B1 . . . 122.02(11) no
C36 C31 C32 . . . 112.30(12) no
C36 C31 B1 . . . 125.66(12) no
F22' C21' C26' . . . 120.59(12) no
F22' C21' C22' . . . 114.40(11) no
C22' C21' C26' . . . 125.00(12) no
F24' C23' C22' . . . 120.82(12) no
F24' C23' C24' . . . 120.98(12) no
C22' C23' C24' . . . 118.17(12) no
F22 C22 C21 . . . 119.66(11) no
F22 C22 C23 . . . 115.28(11) no
C23 C22 C21 . . . 125.06(12) no
C2 C1 C11 . . . 123.04(12) no
C2 C1 B1 . . . 112.63(11) no
C11 C1 B1 . . . 124.30(11) no
F32' C32' C31' . . . 120.85(12) no
F32' C32' C33' . . . 114.79(12) no
C33' C32' C31' . . . 124.36(13) no
C52' C51' C3' . . . 118.35(13) no
C56' C51' C3' . . . 121.92(13) no
C56' C51' C52' . . . 119.66(13) no
F23 C23 C24 . . . 120.17(12) no
F23 C23 C22 . . . 120.42(12) no
C24 C23 C22 . . . 119.40(12) no
C45' C44' C40' . . . 120.46(12) no
C43' C44' C45' . . . 117.01(12) no
C43' C44' C40' . . . 122.53(13) no
F32 C32 C31 . . . 120.41(12) no
F32 C32 C33 . . . 114.79(12) no
C33 C32 C31 . . . 124.70(12) no
C41' C2' C3' . . . 117.14(11) no
C1' C2' C41' . . . 128.73(12) no
C1' C2' C3' . . . 114.04(11) no
F26 C26 C21 . . . 120.73(12) no
F26 C26 C25 . . . 114.43(12) no
C25 C26 C21 . . . 124.83(12) no
F16' C16' C11' . . . 119.85(12) no
F16' C16' C15' . . . 117.76(12) no
C15' C16' C11' . . . 122.38(13) no
F12' C12' C11' . . . 119.14(12) no
F12' C12' C13' . . . 117.53(13) no
C13' C12' C11' . . . 123.32(13) no
C44 C45 H01S . . . 119.30 no
C46 C45 C44 . . . 121.48(13) no
C46 C45 H01S . . . 119.30 no
F36 C36 C31 . . . 120.80(12) no
F36 C36 C35 . . . 114.34(12) no
C35 C36 C31 . . . 124.86(13) no
F16 C16 C11 . . . 119.45(12) no
F16 C16 C15 . . . 117.60(12) no
C15 C16 C11 . . . 122.93(13) no
C36' C31' B1' . . . 121.85(11) no
C32' C31' C36' . . . 112.65(12) no
C32' C31' B1' . . . 125.40(12) no
C56 C51 C3 . . . 120.02(12) no
C56 C51 C52 . . . 119.12(14) no
C52 C51 C3 . . . 120.76(14) no
F13 C13 C12 . . . 120.66(13) no
F13 C13 C14 . . . 119.01(13) no
C14 C13 C12 . . . 120.33(13) no
F35 C35 C36 . . . 120.36(13) no
F35 C35 C34 . . . 119.66(13) no
C34 C35 C36 . . . 119.97(13) no
C44 C40 C48 . . . 108.35(11) no
C44 C40 C47 . . . 109.97(11) no
C47 C40 C48 . . . 109.68(12) no
C49 C40 C44 . . . 112.00(11) no
C49 C40 C48 . . . 108.00(12) no
C49 C40 C47 . . . 108.80(12) no
C41 C46 C45 . . . 121.19(12) no
C41 C46 H020 . . . 119.40 no
C45 C46 H020 . . . 119.40 no
F33 C33 C32 . . . 120.28(12) no
F33 C33 C34 . . . 119.76(13) no
C32 C33 C34 . . . 119.94(13) no
N1' C3' H3' . . . 109.40 no
C51' C3' N1' . . . 113.26(11) no
C51' C3' H3' . . . 109.40 no
C2' C3' N1' . . . 104.44(10) no
C2' C3' C51' . . . 110.71(11) no
C2' C3' H3' . . . 109.40 no
C44' C45' H45' . . . 119.00 no
C46' C45' C44' . . . 121.97(13) no
C46' C45' H45' . . . 119.00 no
C41' C42' H42' . . . 119.30 no
C41' C42' C43' . . . 121.35(13) no
C43' C42' H42' . . . 119.30 no
F35' C35' C36' . . . 120.77(13) no
F35' C35' C34' . . . 120.01(13) no
C34' C35' C36' . . . 119.21(14) no
F15' C15' C16' . . . 120.48(13) no
F15' C15' C14' . . . 119.30(13) no
C16' C15' C14' . . . 120.21(13) no
C41' C46' H46' . . . 119.80 no
C45' C46' C41' . . . 120.39(13) no
C45' C46' H46' . . . 119.80 no
C7' C4' N1' . . . 107.93(11) no
C7' C4' C5' . . . 108.01(12) no
C6' C4' N1' . . . 111.76(11) no
C6' C4' C7' . . . 109.97(13) no
C6' C4' C5' . . . 109.67(13) no
C5' C4' N1' . . . 109.42(11) no
C51 C56 H029 . . . 119.60 no
C55 C56 C51 . . . 120.73(15) no
C55 C56 H029 . . . 119.60 no
C44' C40' C48' . . . 109.73(11) no
C44' C40' C49' . . . 108.81(11) no
C47' C40' C44' . . . 112.43(12) no
C47' C40' C48' . . . 107.93(12) no
C47' C40' C49' . . . 108.46(12) no
C49' C40' C48' . . . 109.45(13) no
F33' C33' C32' . . . 120.29(14) no
F33' C33' C34' . . . 119.96(13) no
C34' C33' C32' . . . 119.75(13) no
C44' C43' H43' . . . 119.30 no
C42' C43' C44' . . . 121.32(13) no
C42' C43' H43' . . . 119.30 no
C41 C42 H02D . . . 119.50 no
C43 C42 C41 . . . 121.00(13) no
C43 C42 H02D . . . 119.50 no
C7 C4 N2 . . . 108.04(11) no
C7 C4 C6 . . . 108.48(12) no
C5 C4 N2 . . . 112.13(11) no
C5 C4 C7 . . . 109.83(12) no
C5 C4 C6 . . . 109.48(13) no
C6 C4 N2 . . . 108.81(11) no
F14 C14 C13 . . . 120.30(14) no
F14 C14 C15 . . . 120.33(14) no
C13 C14 C15 . . . 119.36(13) no
C4 C7 H02A . . . 109.50 no
C4 C7 H02B . . . 109.50 no
C4 C7 H02C . . . 109.50 no
H02A C7 H02B . . . 109.50 no
H02A C7 H02C . . . 109.50 no
H02B C7 H02C . . . 109.50 no
F34 C34 C35 . . . 121.03(13) no
F34 C34 C33 . . . 120.76(13) no
C35 C34 C33 . . . 118.19(13) no
C51' C52' H52' . . . 119.80 no
C53' C52' C51' . . . 120.46(16) no
C53' C52' H52' . . . 119.80 no
C51' C56' H56' . . . 120.10 no
C55' C56' C51' . . . 119.82(15) no
C55' C56' H56' . . . 120.10 no
F15 C15 C16 . . . 120.89(14) no
F15 C15 C14 . . . 119.70(13) no
C14 C15 C16 . . . 119.40(13) no
F13' C13' C12' . . . 120.41(13) no
F13' C13' C14' . . . 120.42(14) no
C12' C13' C14' . . . 119.17(14) no
F34' C34' C35' . . . 119.88(15) no
F34' C34' C33' . . . 121.03(14) no
C33' C34' C35' . . . 119.08(13) no
C4' C7' H7'A . . . 109.50 no
C4' C7' H7'B . . . 109.50 no
C4' C7' H7'C . . . 109.50 no
H7'A C7' H7'B . . . 109.50 no
H7'A C7' H7'C . . . 109.50 no
H7'B C7' H7'C . . . 109.50 no
C44 C43 H02O . . . 119.10 no
C42 C43 C44 . . . 121.81(13) no
C42 C43 H02O . . . 119.10 no
C40 C48 H02E . . . 109.50 no
C40 C48 H02F . . . 109.50 no
C40 C48 H02G . . . 109.50 no
H02E C48 H02F . . . 109.50 no
H02E C48 H02G . . . 109.50 no
H02F C48 H02G . . . 109.50 no
C40 C47 H02H . . . 109.50 no
C40 C47 H02I . . . 109.50 no
C40 C47 H02J . . . 109.50 no
H02H C47 H02I . . . 109.50 no
H02H C47 H02J . . . 109.50 no
H02I C47 H02J . . . 109.50 no
C56 C55 H02R . . . 120.10 no
C54 C55 C56 . . . 119.73(17) no
C54 C55 H02R . . . 120.10 no
C51 C52 H02S . . . 120.00 no
C53 C52 C51 . . . 119.91(16) no
C53 C52 H02S . . . 120.00 no
C40' C48' H48A . . . 109.50 no
C40' C48' H48B . . . 109.50 no
C40' C48' H48C . . . 109.50 no
H48A C48' H48B . . . 109.50 no
H48A C48' H48C . . . 109.50 no
H48B C48' H48C . . . 109.50 no
C40 C49 H02K . . . 109.50 no
C40 C49 H02L . . . 109.50 no
C40 C49 H02M . . . 109.50 no
H02K C49 H02L . . . 109.50 no
H02K C49 H02M . . . 109.50 no
H02L C49 H02M . . . 109.50 no
C4 C5 H02N . . . 109.50 no
C4 C5 H02P . . . 109.50 no
C4 C5 H02Q . . . 109.50 no
H02N C5 H02P . . . 109.50 no
H02N C5 H02Q . . . 109.50 no
H02P C5 H02Q . . . 109.50 no
F14' C14' C15' . . . 120.05(14) no
F14' C14' C13' . . . 120.57(14) no
C15' C14' C13' . . . 119.37(14) no
C40' C47' H47A . . . 109.50 no
C40' C47' H47B . . . 109.50 no
C40' C47' H47C . . . 109.50 no
H47A C47' H47B . . . 109.50 no
H47A C47' H47C . . . 109.50 no
H47B C47' H47C . . . 109.50 no
C40' C49' H49A . . . 109.50 no
C40' C49' H49B . . . 109.50 no
C40' C49' H49C . . . 109.50 no
H49A C49' H49B . . . 109.50 no
H49A C49' H49C . . . 109.50 no
H49B C49' H49C . . . 109.50 no
C52' C53' H53' . . . 120.20 no
C54' C53' C52' . . . 119.61(16) no
C54' C53' H53' . . . 120.20 no
C4' C6' H6'A . . . 109.50 no
C4' C6' H6'B . . . 109.50 no
C4' C6' H6'C . . . 109.50 no
H6'A C6' H6'B . . . 109.50 no
H6'A C6' H6'C . . . 109.50 no
H6'B C6' H6'C . . . 109.50 no
C4 C6 H03A . . . 109.50 no
C4 C6 H03B . . . 109.50 no
C4 C6 H03C . . . 109.50 no
H03A C6 H03B . . . 109.50 no
H03A C6 H03C . . . 109.50 no
H03B C6 H03C . . . 109.50 no
C56' C55' H55' . . . 119.90 no
C56' C55' C54' . . . 120.20(16) no
C54' C55' H55' . . . 119.90 no
C52 C53 H033 . . . 119.80 no
C54 C53 C52 . . . 120.33(16) no
C54 C53 H033 . . . 119.80 no
C53' C54' C55' . . . 120.18(14) no
C53' C54' H54' . . . 119.90 no
C55' C54' H54' . . . 119.90 no
C4' C5' H5'A . . . 109.50 no
C4' C5' H5'B . . . 109.50 no
C4' C5' H5'C . . . 109.50 no
H5'A C5' H5'B . . . 109.50 no
H5'A C5' H5'C . . . 109.50 no
H5'B C5' H5'C . . . 109.50 no
C21 B1 N2 . . . 112.62(10) no
C21 B1 C31 . . . 113.76(11) no
C31 B1 N2 . . . 112.08(10) no
C1 B1 N2 . . . 97.13(10) no
C1 B1 C21 . . . 108.39(10) no
C1 B1 C31 . . . 111.62(10) no
C55 C54 C53 . . . 120.15(16) no
C55 C54 H037 . . . 119.90 no
C53 C54 H037 . . . 119.90 no
C26' B1' N1' . . . 112.56(10) no
C26' B1' C31' . . . 114.35(10) no
C1' B1' N1' . . . 97.20(9) no
C1' B1' C26' . . . 107.85(11) no
C1' B1' C31' . . . 111.51(10) no
C31' B1' N1' . . . 112.02(10) no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F22 C22 C23 F23 . . . . -1.60(18) no
F22 C22 C23 C24 . . . . 179.13(12) no
F26' C25' C24' F25' . . . . -0.10(18) no
F26' C25' C24' C23' . . . . 179.31(12) no
F36' C36' C31' C32' . . . . 175.25(11) no
F36' C36' C31' B1' . . . . -8.04(19) no
F36' C36' C35' F35' . . . . 2.15(19) no
F36' C36' C35' C34' . . . . -176.83(13) no
F32 C32 C33 F33 . . . . -1.53(18) no
F32 C32 C33 C34 . . . . 177.06(12) no
F36 C36 C35 F35 . . . . 1.87(19) no
F36 C36 C35 C34 . . . . -176.77(12) no
F32' C32' C31' C36' . . . . -176.96(11) no
F32' C32' C31' B1' . . . . 6.5(2) no
F32' C32' C33' F33' . . . . -1.7(2) no
F32' C32' C33' C34' . . . . 178.11(13) no
F25 C25 C26 F26 . . . . -1.57(18) no
F25 C25 C26 C21 . . . . 179.70(12) no
F16' C16' C15' F15' . . . . 0.2(2) no
F16' C16' C15' C14' . . . . -178.73(14) no
F25' C24' C23' F24' . . . . 0.7(2) no
F25' C24' C23' C22' . . . . 179.00(12) no
F23' C22' C21' F22' . . . . 0.44(18) no
F23' C22' C21' C26' . . . . 179.08(12) no
F23' C22' C23' F24' . . . . 0.4(2) no
F23' C22' C23' C24' . . . . -177.80(12) no
F12' C12' C13' F13' . . . . 1.2(2) no
F12' C12' C13' C14' . . . . -179.19(14) no
F12 C12 C13 F13 . . . . 0.3(2) no
F12 C12 C13 C14 . . . . 179.62(13) no
F33 C33 C34 F34 . . . . -0.4(2) no
F33 C33 C34 C35 . . . . 178.13(13) no
F24 C24 C25 F25 . . . . -0.7(2) no
F24 C24 C25 C26 . . . . -178.43(12) no
F24 C24 C23 F23 . . . . 0.5(2) no
F24 C24 C23 C22 . . . . 179.76(12) no
F16 C16 C15 F15 . . . . -0.3(2) no
F16 C16 C15 C14 . . . . 178.91(13) no
F35 C35 C34 F34 . . . . -1.1(2) no
F35 C35 C34 C33 . . . . -179.60(13) no
F35' C35' C34' F34' . . . . 0.1(2) no
F35' C35' C34' C33' . . . . -178.26(14) no
F15' C15' C14' F14' . . . . 1.3(2) no
F15' C15' C14' C13' . . . . -178.95(15) no
F13 C13 C14 F14 . . . . -0.6(2) no
F13 C13 C14 C15 . . . . 179.93(14) no
F33' C33' C34' F34' . . . . 1.0(2) no
F33' C33' C34' C35' . . . . 179.38(14) no
F14 C14 C15 F15 . . . . -1.1(2) no
F14 C14 C15 C16 . . . . 179.64(14) no
F13' C13' C14' F14' . . . . -1.2(3) no
F13' C13' C14' C15' . . . . 179.07(15) no
N2 C3 C51 C56 . . . . -59.53(16) no
N2 C3 C51 C52 . . . . 124.08(14) no
C41 C2 C3 N2 . . . . 176.62(11) no
C41 C2 C3 C51 . . . . 55.34(15) no
C41 C2 C1 C11 . . . . -8.6(2) no
C41 C2 C1 B1 . . . . 169.64(12) no
C41 C42 C43 C44 . . . . 0.5(2) no
C2 C41 C46 C45 . . . . -178.54(13) no
C2 C41 C42 C43 . . . . 178.47(13) no
C2 C3 C51 C56 . . . . 56.71(16) no
C2 C3 C51 C52 . . . . -119.68(14) no
C2 C1 B1 N2 . . . . 16.41(14) no
C2 C1 B1 C21 . . . . 133.15(12) no
C2 C1 B1 C31 . . . . -100.79(13) no
C26' C25' C24' F25' . . . . 179.64(12) no
C26' C25' C24' C23' . . . . -0.9(2) no
C36' C31' B1' N1' . . . . 69.18(15) no
C36' C31' B1' C26' . . . . -161.23(12) no
C36' C31' B1' C1' . . . . -38.55(16) no
C36' C35' C34' F34' . . . . 179.08(14) no
C36' C35' C34' C33' . . . . 0.7(2) no
C44 C45 C46 C41 . . . . -0.2(2) no
C11' C1' C2' C41' . . . . 8.4(2) no
C11' C1' C2' C3' . . . . -175.34(12) no
C11' C1' B1' N1' . . . . 164.69(11) no
C11' C1' B1' C26' . . . . 48.15(16) no
C11' C1' B1' C31' . . . . -78.18(15) no
C11' C16' C15' F15' . . . . 179.36(13) no
C11' C16' C15' C14' . . . . 0.4(2) no
C11' C12' C13' F13' . . . . -178.90(14) no
C11' C12' C13' C14' . . . . 0.7(2) no
C11 C12 C13 F13 . . . . -179.07(13) no
C11 C12 C13 C14 . . . . 0.2(2) no
C11 C1 B1 N2 . . . . -165.34(12) no
C11 C1 B1 C21 . . . . -48.59(16) no
C11 C1 B1 C31 . . . . 77.46(15) no
C11 C16 C15 F15 . . . . -178.85(13) no
C11 C16 C15 C14 . . . . 0.4(2) no
C25' C26' C21' F22' . . . . 176.60(11) no
C25' C26' C21' C22' . . . . -1.95(19) no
C25' C26' B1' N1' . . . . 179.71(11) no
C25' C26' B1' C1' . . . . -74.25(14) no
C25' C26' B1' C31' . . . . 50.39(16) no
C25' C24' C23' F24' . . . . -178.67(12) no
C25' C24' C23' C22' . . . . -0.4(2) no
C41' C2' C3' N1' . . . . -172.92(11) no
C41' C2' C3' C51' . . . . -50.70(16) no
C41' C42' C43' C44' . . . . -1.1(2) no
C3 N2 C4 C7 . . . . -179.26(11) no
C3 N2 C4 C5 . . . . -58.10(15) no
C3 N2 C4 C6 . . . . 63.15(15) no
C3 N2 B1 C21 . . . . -132.24(11) no
C3 N2 B1 C31 . . . . 97.97(12) no
C3 N2 B1 C1 . . . . -18.88(12) no
C3 C2 C1 C11 . . . . 173.67(12) no
C3 C2 C1 B1 . . . . -8.05(16) no
C3 C51 C56 C55 . . . . -178.08(13) no
C3 C51 C52 C53 . . . . 177.89(14) no
C1' C11' C16' F16' . . . . 3.1(2) no
C1' C11' C16' C15' . . . . -176.01(13) no
C1' C11' C12' F12' . . . . -4.43(19) no
C1' C11' C12' C13' . . . . 175.63(14) no
C1' C2' C3' N1' . . . . 10.35(15) no
C1' C2' C3' C51' . . . . 132.57(12) no
C24 C25 C26 F26 . . . . 176.20(12) no
C24 C25 C26 C21 . . . . -2.5(2) no
C21 C22 C23 F23 . . . . 178.93(12) no
C21 C22 C23 C24 . . . . -0.3(2) no
C12 C11 C1 C2 . . . . 88.00(17) no
C12 C11 C1 B1 . . . . -90.08(16) no
C12 C11 C16 F16 . . . . -178.08(12) no
C12 C11 C16 C15 . . . . 0.4(2) no
C12 C13 C14 F14 . . . . -179.92(14) no
C12 C13 C14 C15 . . . . 0.6(2) no
C25 C24 C23 F23 . . . . -177.84(12) no
C25 C24 C23 C22 . . . . 1.4(2) no
C31 C32 C33 F33 . . . . -177.87(12) no
C31 C32 C33 C34 . . . . 0.7(2) no
C31 C36 C35 F35 . . . . -179.04(12) no
C31 C36 C35 C34 . . . . 2.3(2) no
C21' C26' C25' F26' . . . . -178.24(11) no
C21' C26' C25' C24' . . . . 2.03(19) no
C21' C26' B1' N1' . . . . -9.99(18) no
C21' C26' B1' C1' . . . . 96.05(15) no
C21' C26' B1' C31' . . . . -139.31(13) no
C21' C22' C23' F24' . . . . 178.74(12) no
C21' C22' C23' C24' . . . . 0.5(2) no
C23' C22' C21' F22' . . . . -177.83(12) no
C23' C22' C21' C26' . . . . 0.8(2) no
C22 C21 C26 F26 . . . . -175.26(11) no
C22 C21 C26 C25 . . . . 3.39(19) no
C22 C21 B1 N2 . . . . 179.14(11) no
C22 C21 B1 C31 . . . . -51.93(15) no
C22 C21 B1 C1 . . . . 72.87(14) no
C1 C2 C3 N2 . . . . -5.43(15) no
C1 C2 C3 C51 . . . . -126.71(12) no
C1 C11 C12 F12 . . . . -2.02(19) no
C1 C11 C12 C13 . . . . 177.36(13) no
C1 C11 C16 F16 . . . . 3.76(19) no
C1 C11 C16 C15 . . . . -177.71(13) no
C32' C31' B1' N1' . . . . -114.54(14) no
C32' C31' B1' C26' . . . . 15.04(18) no
C32' C31' B1' C1' . . . . 137.72(13) no
C32' C33' C34' F34' . . . . -178.77(14) no
C32' C33' C34' C35' . . . . -0.4(2) no
C51' C52' C53' C54' . . . . -0.6(2) no
C51' C56' C55' C54' . . . . -1.3(2) no
C23 C24 C25 F25 . . . . 177.67(12) no
C23 C24 C25 C26 . . . . -0.1(2) no
C44' C45' C46' C41' . . . . -0.1(2) no
C32 C31 C36 F36 . . . . 177.06(11) no
C32 C31 C36 C35 . . . . -1.98(19) no
C32 C31 B1 N2 . . . . -66.80(15) no
C32 C31 B1 C21 . . . . 164.00(11) no
C32 C31 B1 C1 . . . . 40.96(16) no
C32 C33 C34 F34 . . . . -179.00(13) no
C32 C33 C34 C35 . . . . -0.5(2) no
C2' C41' C42' C43' . . . . 178.89(13) no
C2' C41' C46' C45' . . . . -178.28(13) no
C2' C1' B1' N1' . . . . -13.87(14) no
C2' C1' B1' C26' . . . . -130.41(12) no
C2' C1' B1' C31' . . . . 103.26(13) no
C26 C21 C22 F22 . . . . 178.60(11) no
C26 C21 C22 C23 . . . . -1.95(19) no
C26 C21 B1 N2 . . . . 7.33(18) no
C26 C21 B1 C31 . . . . 136.26(13) no
C26 C21 B1 C1 . . . . -98.94(15) no
C16' C11' C1' C2' . . . . -95.93(17) no
C16' C11' C1' B1' . . . . 85.68(17) no
C16' C11' C12' F12' . . . . 179.61(12) no
C16' C11' C12' C13' . . . . -0.3(2) no
C16' C15' C14' F14' . . . . -179.68(15) no
C16' C15' C14' C13' . . . . 0.0(2) no
C12' C11' C1' C2' . . . . 88.49(17) no
C12' C11' C1' B1' . . . . -89.90(16) no
C12' C11' C16' F16' . . . . 178.87(12) no
C12' C11' C16' C15' . . . . -0.2(2) no
C12' C13' C14' F14' . . . . 179.13(15) no
C12' C13' C14' C15' . . . . -0.6(2) no
C45 C44 C40 C48 . . . . 108.32(15) no
C45 C44 C40 C47 . . . . -131.81(14) no
C45 C44 C40 C49 . . . . -10.70(19) no
C45 C44 C43 C42 . . . . -0.4(2) no
C36 C31 C32 F32 . . . . -175.69(11) no
C36 C31 C32 C33 . . . . 0.45(19) no
C36 C31 B1 N2 . . . . 115.07(13) no
C36 C31 B1 C21 . . . . -14.13(18) no
C36 C31 B1 C1 . . . . -137.17(13) no
C36 C35 C34 F34 . . . . 177.58(13) no
C36 C35 C34 C33 . . . . -0.9(2) no
C16 C11 C12 F12 . . . . 179.87(12) no
C16 C11 C12 C13 . . . . -0.7(2) no
C16 C11 C1 C2 . . . . -93.99(16) no
C16 C11 C1 B1 . . . . 87.93(16) no
C31' C36' C35' F35' . . . . 179.59(13) no
C31' C36' C35' C34' . . . . 0.6(2) no
C31' C32' C33' F33' . . . . 178.94(13) no
C31' C32' C33' C34' . . . . -1.2(2) no
C51 C56 C55 C54 . . . . 0.6(2) no
C51 C52 C53 C54 . . . . -0.3(3) no
C13 C14 C15 F15 . . . . 178.32(14) no
C13 C14 C15 C16 . . . . -0.9(2) no
C40 C44 C45 C46 . . . . -177.42(13) no
C40 C44 C43 C42 . . . . 177.36(14) no
C46 C41 C2 C3 . . . . -133.19(14) no
C46 C41 C2 C1 . . . . 49.2(2) no
C46 C41 C42 C43 . . . . -0.3(2) no
C3' N1' C4' C7' . . . . 178.15(11) no
C3' N1' C4' C6' . . . . 57.11(15) no
C3' N1' C4' C5' . . . . -64.56(16) no
C3' N1' B1' C26' . . . . 132.25(11) no
C3' N1' B1' C1' . . . . 19.49(12) no
C3' N1' B1' C31' . . . . -97.24(12) no
C3' C51' C52' C53' . . . . -178.80(13) no
C3' C51' C56' C55' . . . . 179.61(13) no
C45' C44' C40' C48' . . . . -57.59(17) no
C45' C44' C40' C47' . . . . -177.71(13) no
C45' C44' C40' C49' . . . . 62.13(17) no
C45' C44' C43' C42' . . . . 1.3(2) no
C42' C41' C2' C1' . . . . 121.05(16) no
C42' C41' C2' C3' . . . . -55.12(17) no
C42' C41' C46' C45' . . . . 0.4(2) no
C35' C36' C31' C32' . . . . -2.1(2) no
C35' C36' C31' B1' . . . . 174.65(13) no
C46' C41' C2' C1' . . . . -60.3(2) no
C46' C41' C2' C3' . . . . 123.51(14) no
C46' C41' C42' C43' . . . . 0.2(2) no
C4' N1' C3' C51' . . . . 79.36(14) no
C4' N1' C3' C2' . . . . -160.11(11) no
C4' N1' B1' C26' . . . . -89.99(14) no
C4' N1' B1' C1' . . . . 157.25(11) no
C4' N1' B1' C31' . . . . 40.52(16) no
C56 C51 C52 C53 . . . . 1.5(2) no
C56 C55 C54 C53 . . . . 0.6(2) no
C40' C44' C45' C46' . . . . 179.67(13) no
C40' C44' C43' C42' . . . . -179.13(13) no
C33' C32' C31' C36' . . . . 2.4(2) no
C33' C32' C31' B1' . . . . -174.21(13) no
C43' C44' C45' C46' . . . . -0.8(2) no
C43' C44' C40' C48' . . . . 122.90(15) no
C43' C44' C40' C47' . . . . 2.78(19) no
C43' C44' C40' C49' . . . . -117.38(15) no
C42 C41 C2 C3 . . . . 48.07(17) no
C42 C41 C2 C1 . . . . -129.54(15) no
C42 C41 C46 C45 . . . . 0.2(2) no
C4 N2 C3 C2 . . . . 157.15(11) no
C4 N2 C3 C51 . . . . -83.61(14) no
C4 N2 B1 C21 . . . . 89.98(14) no
C4 N2 B1 C31 . . . . -39.81(16) no
C4 N2 B1 C1 . . . . -156.66(11) no
C52' C51' C3' N1' . . . . -129.86(13) no
C52' C51' C3' C2' . . . . 113.23(14) no
C52' C51' C56' C55' . . . . 2.7(2) no
C52' C53' C54' C55' . . . . 2.0(2) no
C56' C51' C3' N1' . . . . 53.20(17) no
C56' C51' C3' C2' . . . . -63.71(16) no
C56' C51' C52' C53' . . . . -1.8(2) no
C56' C55' C54' C53' . . . . -1.1(2) no
C43 C44 C45 C46 . . . . 0.3(2) no
C43 C44 C40 C48 . . . . -69.32(17) no
C43 C44 C40 C47 . . . . 50.55(17) no
C43 C44 C40 C49 . . . . 171.66(13) no
C52 C51 C56 C55 . . . . -1.6(2) no
C52 C53 C54 C55 . . . . -0.8(3) no
B1 N2 C3 C2 . . . . 15.94(13) no
B1 N2 C3 C51 . . . . 135.18(11) no
B1 N2 C4 C7 . . . . -44.31(16) no
B1 N2 C4 C5 . . . . 76.86(15) no
B1 N2 C4 C6 . . . . -161.89(12) no
B1 C21 C22 F22 . . . . 5.52(18) no
B1 C21 C22 C23 . . . . -175.03(12) no
B1 C21 C26 F26 . . . . -3.1(2) no
B1 C21 C26 C25 . . . . 175.60(13) no
B1 C31 C32 F32 . . . . 5.95(18) no
B1 C31 C32 C33 . . . . -177.90(12) no
B1 C31 C36 F36 . . . . -4.66(19) no
B1 C31 C36 C35 . . . . 176.31(13) no
B1' N1' C3' C51' . . . . -139.48(11) no
B1' N1' C3' C2' . . . . -18.95(13) no
B1' N1' C4' C7' . . . . 43.23(16) no
B1' N1' C4' C6' . . . . -77.81(15) no
B1' N1' C4' C5' . . . . 160.52(13) no
B1' C26' C25' F26' . . . . -6.46(18) no
B1' C26' C25' C24' . . . . 173.81(12) no
B1' C26' C21' F22' . . . . 5.8(2) no
B1' C26' C21' C22' . . . . -172.80(13) no
B1' C1' C2' C41' . . . . -173.05(13) no
B1' C1' C2' C3' . . . . 3.22(16) no
####################################################################### 
# 
# 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_cxy1604_0m
_database_code_depnum_ccdc_archive 'CCDC 2062052'
loop_
_audit_author_name
_audit_author_address
'Guo-Qiang Chen'
;Shenzhen University
China
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-07-03 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H20 B Br F15 N'
_chemical_formula_sum            'C37 H20 B Br F15 N'
_chemical_formula_weight         854.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.6971(5)
_cell_length_b                   29.5285(12)
_cell_length_c                   10.9499(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.930(2)
_cell_angle_gamma                90
_cell_volume                     3450.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0803 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8059.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25199
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.639
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5456
_reflns_number_total             7989
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0024(3)
_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   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+2.4637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.1010
_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.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C52(H52), C46(H46), C42(H42), C43(H43), C55(H55), C53(H53),
 C45(H45), C54(H54)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.14027(3) 0.75907(2) 0.37732(4) 0.06193(13) Uani 1 1 d . . . . .
F26 F 0.64771(12) 0.55824(4) 0.91509(11) 0.0277(3) Uani 1 1 d . . . . .
F36 F 0.73401(13) 0.69973(4) 0.77263(12) 0.0341(3) Uani 1 1 d . . . . .
F32 F 0.91408(12) 0.56058(5) 0.91186(12) 0.0310(3) Uani 1 1 d . . . . .
F25 F 0.60848(14) 0.47132(5) 0.95016(13) 0.0373(4) Uani 1 1 d . . . . .
F22 F 0.81080(14) 0.52410(5) 0.53349(12) 0.0343(3) Uani 1 1 d . . . . .
F16 F 0.50529(14) 0.67261(5) 0.87036(12) 0.0380(4) Uani 1 1 d . . . . .
F12 F 0.45529(13) 0.54525(5) 0.61185(13) 0.0397(4) Uani 1 1 d . . . . .
F23 F 0.77803(16) 0.43751(5) 0.57632(14) 0.0438(4) Uani 1 1 d . . . . .
F24 F 0.68103(16) 0.40877(5) 0.78660(14) 0.0444(4) Uani 1 1 d . . . . .
F33 F 1.00745(15) 0.60153(6) 1.11101(13) 0.0474(4) Uani 1 1 d . . . . .
F35 F 0.82457(17) 0.73856(5) 0.97612(15) 0.0514(4) Uani 1 1 d . . . . .
F13 F 0.25489(15) 0.51991(6) 0.72946(17) 0.0557(5) Uani 1 1 d . . . . .
F34 F 0.96589(17) 0.69115(6) 1.14739(14) 0.0586(5) Uani 1 1 d . . . . .
F15 F 0.30355(16) 0.64679(6) 0.98591(15) 0.0564(5) Uani 1 1 d . . . . .
F14 F 0.17782(15) 0.57056(7) 0.91668(16) 0.0620(5) Uani 1 1 d . . . . .
N1 N 0.80565(16) 0.61831(7) 0.58002(16) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.6033(2) 0.62129(7) 0.67509(19) 0.0201(5) Uani 1 1 d . . . . .
C21 C 0.73477(19) 0.54699(7) 0.72371(19) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.5958(2) 0.64796(7) 0.57760(19) 0.0210(5) Uani 1 1 d . . . . .
C26 C 0.6817(2) 0.52965(7) 0.82648(19) 0.0218(5) Uani 1 1 d . . . . .
C11 C 0.4887(2) 0.60939(8) 0.73850(19) 0.0219(5) Uani 1 1 d . . . . .
C41 C 0.4838(2) 0.67413(7) 0.5295(2) 0.0223(5) Uani 1 1 d . . . . .
C3 C 0.7165(2) 0.65193(7) 0.51448(19) 0.0207(5) Uani 1 1 d . . . . .
H3 H 0.750771 0.683260 0.526012 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6616(2) 0.48450(8) 0.8483(2) 0.0254(5) Uani 1 1 d . . . . .
C51 C 0.6915(2) 0.64252(8) 0.3787(2) 0.0230(5) Uani 1 1 d . . . . .
C32 C 0.8867(2) 0.60503(8) 0.9222(2) 0.0241(5) Uani 1 1 d . . . . .
C24 C 0.6960(2) 0.45312(8) 0.7655(2) 0.0295(5) Uani 1 1 d . . . . .
C22 C 0.7627(2) 0.51322(8) 0.6422(2) 0.0244(5) Uani 1 1 d . . . . .
C31 C 0.8124(2) 0.62688(7) 0.83147(19) 0.0208(5) Uani 1 1 d . . . . .
C36 C 0.7966(2) 0.67261(8) 0.8557(2) 0.0261(5) Uani 1 1 d . . . . .
C12 C 0.4206(2) 0.57090(8) 0.7051(2) 0.0278(5) Uani 1 1 d . . . . .
C44 C 0.2793(2) 0.72438(9) 0.4412(2) 0.0342(6) Uani 1 1 d . . . . .
C56 C 0.6784(2) 0.67868(9) 0.2976(2) 0.0298(5) Uani 1 1 d . . . . .
H56 H 0.694737 0.708643 0.325966 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4450(2) 0.63456(8) 0.8330(2) 0.0277(5) Uani 1 1 d . . . . .
C4 C 0.9469(2) 0.62948(8) 0.5721(2) 0.0258(5) Uani 1 1 d . . . . .
C23 C 0.7460(2) 0.46771(8) 0.6605(2) 0.0288(5) Uani 1 1 d . . . . .
C35 C 0.8464(2) 0.69417(8) 0.9591(2) 0.0331(6) Uani 1 1 d . . . . .
C33 C 0.9385(2) 0.62538(9) 1.0272(2) 0.0318(6) Uani 1 1 d . . . . .
C52 C 0.6684(2) 0.59904(8) 0.3343(2) 0.0297(5) Uani 1 1 d . . . . .
H52 H 0.675123 0.574008 0.388910 0.036 Uiso 1 1 calc R U . . .
C46 C 0.4520(2) 0.71386(8) 0.5868(2) 0.0346(6) Uani 1 1 d . . . . .
H46 H 0.501041 0.723886 0.657232 0.042 Uiso 1 1 calc R U . . .
C42 C 0.4094(2) 0.65984(9) 0.4278(2) 0.0318(6) Uani 1 1 d . . . . .
H42 H 0.429178 0.632402 0.388104 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3070(2) 0.68488(9) 0.3834(2) 0.0353(6) Uani 1 1 d . . . . .
H43 H 0.256594 0.674841 0.313793 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3413(2) 0.62201(10) 0.8926(2) 0.0363(6) Uani 1 1 d . . . . .
C7 C 1.0217(2) 0.59027(9) 0.6290(2) 0.0363(6) Uani 1 1 d . . . . .
H7A H 0.997041 0.585122 0.712424 0.054 Uiso 1 1 calc R U . . .
H7B H 1.111299 0.597463 0.631464 0.054 Uiso 1 1 calc R U . . .
H7C H 1.005163 0.562910 0.579892 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2776(2) 0.58351(10) 0.8581(2) 0.0389(7) Uani 1 1 d . . . . .
C34 C 0.9179(2) 0.67064(9) 1.0461(2) 0.0366(6) Uani 1 1 d . . . . .
C13 C 0.3171(2) 0.55771(9) 0.7638(2) 0.0367(6) Uani 1 1 d . . . . .
C55 C 0.6416(3) 0.67122(10) 0.1758(2) 0.0403(7) Uani 1 1 d . . . . .
H55 H 0.629835 0.696179 0.121450 0.048 Uiso 1 1 calc R U . . .
C5 C 0.9737(2) 0.63348(10) 0.4370(2) 0.0387(7) Uani 1 1 d . . . . .
H5A H 0.941478 0.606610 0.392705 0.058 Uiso 1 1 calc R U . . .
H5B H 1.064260 0.635807 0.429926 0.058 Uiso 1 1 calc R U . . .
H5C H 0.932358 0.660584 0.401881 0.058 Uiso 1 1 calc R U . . .
C53 C 0.6358(3) 0.59185(10) 0.2115(2) 0.0392(7) Uani 1 1 d . . . . .
H53 H 0.622921 0.561899 0.181564 0.047 Uiso 1 1 calc R U . . .
C45 C 0.3498(3) 0.73918(9) 0.5429(3) 0.0428(7) Uani 1 1 d . . . . .
H45 H 0.328637 0.766466 0.582574 0.051 Uiso 1 1 calc R U . . .
C6 C 0.9846(2) 0.67354(9) 0.6373(3) 0.0386(6) Uani 1 1 d . . . . .
H6A H 0.925044 0.697459 0.611433 0.058 Uiso 1 1 calc R U . . .
H6B H 1.068922 0.682278 0.616515 0.058 Uiso 1 1 calc R U . . .
H6C H 0.984045 0.669196 0.726038 0.058 Uiso 1 1 calc R U . . .
B1 B 0.7435(2) 0.60247(8) 0.7093(2) 0.0187(5) Uani 1 1 d . . . . .
C54 C 0.6219(3) 0.62797(10) 0.1329(2) 0.0427(7) Uani 1 1 d . . . . .
H54 H 0.598736 0.623017 0.048679 0.051 Uiso 1 1 calc R U . . .
H1 H 0.797(2) 0.5940(8) 0.538(2) 0.020(6) Uiso 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
Br1 C44 1.899(2) . ?
F26 C26 1.354(2) . ?
F36 C36 1.354(3) . ?
F32 C32 1.351(3) . ?
F25 C25 1.343(3) . ?
F22 C22 1.367(3) . ?
F16 C16 1.345(3) . ?
F12 C12 1.344(3) . ?
F23 C23 1.344(3) . ?
F24 C24 1.341(3) . ?
F33 C33 1.337(3) . ?
F35 C35 1.347(3) . ?
F13 C13 1.340(3) . ?
F34 C34 1.336(3) . ?
F15 C15 1.342(3) . ?
F14 C14 1.338(3) . ?
N1 C3 1.522(3) . ?
N1 C4 1.555(3) . ?
N1 B1 1.671(3) . ?
N1 H1 0.86(2) . ?
C1 C2 1.325(3) . ?
C1 C11 1.492(3) . ?
C1 B1 1.619(3) . ?
C21 C26 1.392(3) . ?
C21 C22 1.384(3) . ?
C21 B1 1.649(3) . ?
C2 C41 1.491(3) . ?
C2 C3 1.510(3) . ?
C26 C25 1.374(3) . ?
C11 C12 1.386(3) . ?
C11 C16 1.382(3) . ?
C41 C46 1.384(3) . ?
C41 C42 1.389(3) . ?
C3 H3 1.0000 . ?
C3 C51 1.519(3) . ?
C25 C24 1.365(3) . ?
C51 C56 1.390(3) . ?
C51 C52 1.389(3) . ?
C32 C31 1.388(3) . ?
C32 C33 1.380(3) . ?
C24 C23 1.370(3) . ?
C22 C23 1.372(3) . ?
C31 C36 1.389(3) . ?
C31 B1 1.648(3) . ?
C36 C35 1.374(3) . ?
C12 C13 1.374(3) . ?
C44 C43 1.370(4) . ?
C44 C45 1.373(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.382(3) . ?
C16 C15 1.375(4) . ?
C4 C7 1.517(3) . ?
C4 C5 1.530(3) . ?
C4 C6 1.525(4) . ?
C35 C34 1.369(4) . ?
C33 C34 1.372(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.384(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(3) . ?
C43 H43 0.9500 . ?
C15 C14 1.366(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C14 C13 1.372(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.372(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.372(4) . ?
C45 H45 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C54 H54 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
C3 N1 C4 114.53(16) . . ?
C3 N1 B1 108.02(16) . . ?
C3 N1 H1 104.5(15) . . ?
C4 N1 B1 123.44(16) . . ?
C4 N1 H1 102.5(16) . . ?
B1 N1 H1 101.0(15) . . ?
C2 C1 C11 120.58(19) . . ?
C2 C1 B1 113.25(19) . . ?
C11 C1 B1 126.09(18) . . ?
C26 C21 B1 118.13(18) . . ?
C22 C21 C26 112.0(2) . . ?
C22 C21 B1 129.63(19) . . ?
C1 C2 C41 126.6(2) . . ?
C1 C2 C3 114.10(19) . . ?
C41 C2 C3 119.31(18) . . ?
F26 C26 C21 119.61(19) . . ?
F26 C26 C25 115.29(19) . . ?
C25 C26 C21 125.1(2) . . ?
C12 C11 C1 120.3(2) . . ?
C16 C11 C1 123.6(2) . . ?
C16 C11 C12 116.1(2) . . ?
C46 C41 C2 119.7(2) . . ?
C46 C41 C42 118.4(2) . . ?
C42 C41 C2 121.9(2) . . ?
N1 C3 H3 109.4 . . ?
C2 C3 N1 105.14(16) . . ?
C2 C3 H3 109.4 . . ?
C2 C3 C51 109.59(17) . . ?
C51 C3 N1 113.90(18) . . ?
C51 C3 H3 109.4 . . ?
F25 C25 C26 120.4(2) . . ?
F25 C25 C24 120.2(2) . . ?
C24 C25 C26 119.4(2) . . ?
C56 C51 C3 119.2(2) . . ?
C52 C51 C3 121.8(2) . . ?
C52 C51 C56 118.7(2) . . ?
F32 C32 C31 120.58(19) . . ?
F32 C32 C33 114.5(2) . . ?
C33 C32 C31 124.9(2) . . ?
F24 C24 C25 120.5(2) . . ?
F24 C24 C23 120.7(2) . . ?
C25 C24 C23 118.9(2) . . ?
F22 C22 C21 120.2(2) . . ?
F22 C22 C23 114.7(2) . . ?
C23 C22 C21 125.1(2) . . ?
C32 C31 C36 112.7(2) . . ?
C32 C31 B1 125.4(2) . . ?
C36 C31 B1 121.80(19) . . ?
F36 C36 C31 120.51(19) . . ?
F36 C36 C35 115.2(2) . . ?
C35 C36 C31 124.2(2) . . ?
F12 C12 C11 119.7(2) . . ?
F12 C12 C13 118.0(2) . . ?
C13 C12 C11 122.4(2) . . ?
C43 C44 Br1 118.55(19) . . ?
C43 C44 C45 121.5(2) . . ?
C45 C44 Br1 120.0(2) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.2(2) . . ?
C55 C56 H56 119.9 . . ?
F16 C16 C11 119.8(2) . . ?
F16 C16 C15 117.8(2) . . ?
C15 C16 C11 122.4(2) . . ?
C7 C4 N1 107.61(18) . . ?
C7 C4 C5 109.1(2) . . ?
C7 C4 C6 110.1(2) . . ?
C5 C4 N1 108.50(18) . . ?
C6 C4 N1 112.41(19) . . ?
C6 C4 C5 109.0(2) . . ?
F23 C23 C24 120.0(2) . . ?
F23 C23 C22 120.5(2) . . ?
C24 C23 C22 119.5(2) . . ?
F35 C35 C36 120.2(2) . . ?
F35 C35 C34 119.5(2) . . ?
C34 C35 C36 120.3(2) . . ?
F33 C33 C32 120.9(2) . . ?
F33 C33 C34 119.8(2) . . ?
C34 C33 C32 119.3(2) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52 119.7 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 120.9(2) . . ?
C45 C46 H46 119.5 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.1(2) . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 119.0(2) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
F15 C15 C16 120.6(3) . . ?
F15 C15 C14 119.6(2) . . ?
C14 C15 C16 119.8(2) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F14 C14 C15 120.3(3) . . ?
F14 C14 C13 119.9(3) . . ?
C15 C14 C13 119.8(2) . . ?
F34 C34 C35 120.8(2) . . ?
F34 C34 C33 120.6(2) . . ?
C35 C34 C33 118.6(2) . . ?
F13 C13 C12 120.3(3) . . ?
F13 C13 C14 120.1(2) . . ?
C14 C13 C12 119.6(2) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.4(2) . . ?
C54 C55 H55 119.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C44 C45 C46 119.1(2) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 B1 N1 97.10(16) . . ?
C1 B1 C21 107.78(17) . . ?
C1 B1 C31 113.15(18) . . ?
C21 B1 N1 112.79(17) . . ?
C31 B1 N1 112.56(17) . . ?
C31 B1 C21 112.46(17) . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C44 C43 C42 178.8(2) . . . . ?
Br1 C44 C45 C46 -178.9(2) . . . . ?
F26 C26 C25 F25 1.8(3) . . . . ?
F26 C26 C25 C24 -178.29(19) . . . . ?
F36 C36 C35 F35 4.3(3) . . . . ?
F36 C36 C35 C34 -176.2(2) . . . . ?
F32 C32 C31 C36 -178.4(2) . . . . ?
F32 C32 C31 B1 3.8(3) . . . . ?
F32 C32 C33 F33 -1.4(3) . . . . ?
F32 C32 C33 C34 179.2(2) . . . . ?
F25 C25 C24 F24 -2.2(3) . . . . ?
F25 C25 C24 C23 177.8(2) . . . . ?
F22 C22 C23 F23 1.2(3) . . . . ?
F22 C22 C23 C24 -178.7(2) . . . . ?
F16 C16 C15 F15 -1.0(3) . . . . ?
F16 C16 C15 C14 -179.7(2) . . . . ?
F12 C12 C13 F13 1.1(3) . . . . ?
F12 C12 C13 C14 -178.9(2) . . . . ?
F24 C24 C23 F23 1.4(4) . . . . ?
F24 C24 C23 C22 -178.7(2) . . . . ?
F33 C33 C34 F34 0.0(4) . . . . ?
F33 C33 C34 C35 -179.7(2) . . . . ?
F35 C35 C34 F34 0.1(4) . . . . ?
F35 C35 C34 C33 179.7(2) . . . . ?
F15 C15 C14 F14 0.2(4) . . . . ?
F15 C15 C14 C13 -179.0(2) . . . . ?
F14 C14 C13 F13 0.9(4) . . . . ?
F14 C14 C13 C12 -179.2(2) . . . . ?
N1 C3 C51 C56 -143.0(2) . . . . ?
N1 C3 C51 C52 43.8(3) . . . . ?
C1 C2 C41 C46 77.3(3) . . . . ?
C1 C2 C41 C42 -102.8(3) . . . . ?
C1 C2 C3 N1 6.1(2) . . . . ?
C1 C2 C3 C51 128.9(2) . . . . ?
C1 C11 C12 F12 -2.7(3) . . . . ?
C1 C11 C12 C13 177.6(2) . . . . ?
C1 C11 C16 F16 1.5(3) . . . . ?
C1 C11 C16 C15 -177.8(2) . . . . ?
C21 C26 C25 F25 -179.38(19) . . . . ?
C21 C26 C25 C24 0.6(3) . . . . ?
C21 C22 C23 F23 -178.9(2) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C2 C1 C11 C12 91.3(3) . . . . ?
C2 C1 C11 C16 -89.8(3) . . . . ?
C2 C1 B1 N1 -11.9(2) . . . . ?
C2 C1 B1 C21 -128.64(19) . . . . ?
C2 C1 B1 C31 106.4(2) . . . . ?
C2 C41 C46 C45 178.9(2) . . . . ?
C2 C41 C42 C43 -179.0(2) . . . . ?
C2 C3 C51 C56 99.5(2) . . . . ?
C2 C3 C51 C52 -73.7(3) . . . . ?
C26 C21 C22 F22 177.31(19) . . . . ?
C26 C21 C22 C23 -2.6(3) . . . . ?
C26 C21 B1 N1 -178.43(17) . . . . ?
C26 C21 B1 C1 -72.4(2) . . . . ?
C26 C21 B1 C31 53.0(3) . . . . ?
C26 C25 C24 F24 177.9(2) . . . . ?
C26 C25 C24 C23 -2.2(3) . . . . ?
C11 C1 C2 C41 9.2(3) . . . . ?
C11 C1 C2 C3 -172.53(19) . . . . ?
C11 C1 B1 N1 164.99(19) . . . . ?
C11 C1 B1 C21 48.3(3) . . . . ?
C11 C1 B1 C31 -76.7(3) . . . . ?
C11 C12 C13 F13 -179.2(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C11 C16 C15 F15 178.4(2) . . . . ?
C11 C16 C15 C14 -0.3(4) . . . . ?
C41 C2 C3 N1 -175.43(18) . . . . ?
C41 C2 C3 C51 -52.6(3) . . . . ?
C41 C46 C45 C44 0.2(4) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C3 N1 C4 C7 -173.73(18) . . . . ?
C3 N1 C4 C5 -55.8(3) . . . . ?
C3 N1 C4 C6 64.9(2) . . . . ?
C3 N1 B1 C1 14.9(2) . . . . ?
C3 N1 B1 C21 127.64(18) . . . . ?
C3 N1 B1 C31 -103.80(19) . . . . ?
C3 C2 C41 C46 -100.9(3) . . . . ?
C3 C2 C41 C42 79.0(3) . . . . ?
C3 C51 C56 C55 -172.6(2) . . . . ?
C3 C51 C52 C53 174.6(2) . . . . ?
C25 C24 C23 F23 -178.5(2) . . . . ?
C25 C24 C23 C22 1.4(4) . . . . ?
C51 C56 C55 C54 -2.3(4) . . . . ?
C51 C52 C53 C54 -2.1(4) . . . . ?
C32 C31 C36 F36 175.4(2) . . . . ?
C32 C31 C36 C35 -1.3(3) . . . . ?
C32 C31 B1 N1 -111.2(2) . . . . ?
C32 C31 B1 C1 139.9(2) . . . . ?
C32 C31 B1 C21 17.5(3) . . . . ?
C32 C33 C34 F34 179.4(2) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C22 C21 C26 F26 -179.48(18) . . . . ?
C22 C21 C26 C25 1.7(3) . . . . ?
C22 C21 B1 N1 -4.9(3) . . . . ?
C22 C21 B1 C1 101.1(3) . . . . ?
C22 C21 B1 C31 -133.5(2) . . . . ?
C31 C32 C33 F33 178.9(2) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C31 C36 C35 F35 -178.8(2) . . . . ?
C31 C36 C35 C34 0.7(4) . . . . ?
C36 C31 B1 N1 71.3(3) . . . . ?
C36 C31 B1 C1 -37.6(3) . . . . ?
C36 C31 B1 C21 -160.0(2) . . . . ?
C36 C35 C34 F34 -179.5(2) . . . . ?
C36 C35 C34 C33 0.2(4) . . . . ?
C12 C11 C16 F16 -179.48(19) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
C56 C51 C52 C53 1.4(4) . . . . ?
C56 C55 C54 C53 1.6(4) . . . . ?
C16 C11 C12 F12 178.32(19) . . . . ?
C16 C11 C12 C13 -1.4(3) . . . . ?
C16 C15 C14 F14 178.9(2) . . . . ?
C16 C15 C14 C13 -0.3(4) . . . . ?
C4 N1 C3 C2 -155.36(17) . . . . ?
C4 N1 C3 C51 84.6(2) . . . . ?
C4 N1 B1 C1 152.49(19) . . . . ?
C4 N1 B1 C21 -94.8(2) . . . . ?
C4 N1 B1 C31 33.8(3) . . . . ?
C33 C32 C31 C36 1.3(3) . . . . ?
C33 C32 C31 B1 -176.4(2) . . . . ?
C52 C51 C56 C55 0.8(4) . . . . ?
C52 C53 C54 C55 0.6(4) . . . . ?
C46 C41 C42 C43 0.9(4) . . . . ?
C42 C41 C46 C45 -1.0(4) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C15 C14 C13 F13 -179.9(2) . . . . ?
C15 C14 C13 C12 0.0(4) . . . . ?
C45 C44 C43 C42 -0.9(4) . . . . ?
B1 N1 C3 C2 -13.6(2) . . . . ?
B1 N1 C3 C51 -133.59(19) . . . . ?
B1 N1 C4 C7 51.1(3) . . . . ?
B1 N1 C4 C5 169.1(2) . . . . ?
B1 N1 C4 C6 -70.2(3) . . . . ?
B1 C1 C2 C41 -173.7(2) . . . . ?
B1 C1 C2 C3 4.6(3) . . . . ?
B1 C1 C11 C12 -85.4(3) . . . . ?
B1 C1 C11 C16 93.5(3) . . . . ?
B1 C21 C26 F26 -4.9(3) . . . . ?
B1 C21 C26 C25 176.3(2) . . . . ?
B1 C21 C22 F22 3.5(3) . . . . ?
B1 C21 C22 C23 -176.4(2) . . . . ?
B1 C31 C36 F36 -6.8(3) . . . . ?
B1 C31 C36 C35 176.5(2) . . . . ?

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

data_cxy1603_0m
_database_code_depnum_ccdc_archive 'CCDC 2062051'
loop_
_audit_author_name
_audit_author_address
'Guo-Qiang Chen'
;Shenzhen University
China
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-07-03 downloaded from the CCDC.
;
_audit_creation_date             2021-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H23 B F15 N'
_chemical_formula_sum            'C38 H23 B F15 N'
_chemical_formula_weight         789.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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                   10.9186(4)
_cell_length_b                   14.4717(5)
_cell_length_c                   23.7175(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.9300(10)
_cell_angle_gamma                90
_cell_volume                     3652.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.9447.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5427
_reflns_number_total             8377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+1.4640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1772
_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.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C56(H56), C46(H46), C42(H42), C45(H45), C43(H43), C53(H53),
 C55(H55), C54(H54)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C47(H47A,H47B,H47C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_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
F36 F 0.51388(12) 0.74462(9) 0.62319(6) 0.0392(3) Uani 1 1 d . . . . .
F26 F 0.44078(13) 0.51870(9) 0.75423(6) 0.0410(3) Uani 1 1 d . . . . .
F22 F 0.08377(12) 0.49889(10) 0.59848(6) 0.0424(3) Uani 1 1 d . . . . .
F32 F 0.49268(13) 0.42487(9) 0.66271(7) 0.0469(4) Uani 1 1 d . . . . .
F35 F 0.75801(13) 0.72821(10) 0.63211(7) 0.0490(4) Uani 1 1 d . . . . .
F23 F -0.01099(13) 0.37179(10) 0.65560(7) 0.0514(4) Uani 1 1 d . . . . .
F25 F 0.33817(16) 0.39597(11) 0.81166(6) 0.0548(4) Uani 1 1 d . . . . .
F24 F 0.10928(15) 0.31997(10) 0.76392(7) 0.0545(4) Uani 1 1 d . . . . .
F16 F 0.53984(14) 0.74546(11) 0.74935(7) 0.0524(4) Uani 1 1 d . . . . .
F12 F 0.11762(15) 0.66292(12) 0.73683(7) 0.0560(4) Uani 1 1 d . . . . .
F34 F 0.87546(13) 0.56345(11) 0.65868(8) 0.0565(4) Uani 1 1 d . . . . .
F33 F 0.73595(14) 0.41193(10) 0.67329(8) 0.0579(4) Uani 1 1 d . . . . .
F15 F 0.58061(18) 0.74472(11) 0.86541(7) 0.0695(5) Uani 1 1 d . . . . .
N1 N 0.25711(18) 0.62797(12) 0.57723(8) 0.0301(4) Uani 1 1 d . . . . .
F13 F 0.1572(2) 0.66734(17) 0.85291(9) 0.0924(7) Uani 1 1 d . . . . .
F14 F 0.3891(3) 0.70703(16) 0.91755(7) 0.0950(7) Uani 1 1 d . . . . .
C21 C 0.2718(2) 0.51446(14) 0.67214(9) 0.0298(5) Uani 1 1 d . . . . .
C22 C 0.1548(2) 0.47403(15) 0.65091(10) 0.0324(5) Uani 1 1 d . . . . .
C1 C 0.30644(19) 0.69405(14) 0.67512(9) 0.0275(4) Uani 1 1 d . . . . .
C23 C 0.1008(2) 0.40841(16) 0.68003(11) 0.0365(5) Uani 1 1 d . . . . .
C11 C 0.3278(2) 0.70395(14) 0.73920(9) 0.0304(5) Uani 1 1 d . . . . .
C36 C 0.5644(2) 0.66045(14) 0.63821(10) 0.0306(5) Uani 1 1 d . . . . .
C31 C 0.4879(2) 0.58709(15) 0.64600(9) 0.0305(5) Uani 1 1 d . . . . .
C2 C 0.2568(2) 0.76032(15) 0.63812(10) 0.0307(5) Uani 1 1 d . . . . .
C41 C 0.2287(2) 0.85705(15) 0.65236(9) 0.0319(5) Uani 1 1 d . . . . .
C26 C 0.3277(2) 0.48426(15) 0.72749(10) 0.0332(5) Uani 1 1 d . . . . .
C16 C 0.4432(2) 0.72547(15) 0.77364(10) 0.0368(5) Uani 1 1 d . . . . .
C3 C 0.2390(2) 0.73309(15) 0.57526(9) 0.0325(5) Uani 1 1 d . . . . .
H3 H 0.307033 0.762013 0.559138 0.039 Uiso 1 1 calc R U . . .
C51 C 0.1127(2) 0.76371(16) 0.53960(10) 0.0365(5) Uani 1 1 d . . . . .
C32 C 0.5538(2) 0.50447(15) 0.65715(10) 0.0341(5) Uani 1 1 d . . . . .
C24 C 0.1614(2) 0.38200(15) 0.73419(11) 0.0379(6) Uani 1 1 d . . . . .
C35 C 0.6916(2) 0.65398(16) 0.64191(10) 0.0357(5) Uani 1 1 d . . . . .
C12 C 0.2334(2) 0.68522(17) 0.76777(11) 0.0413(6) Uani 1 1 d . . . . .
C25 C 0.2764(2) 0.42029(15) 0.75819(10) 0.0374(5) Uani 1 1 d . . . . .
C34 C 0.7510(2) 0.57069(17) 0.65466(11) 0.0393(6) Uani 1 1 d . . . . .
C4 C 0.2849(2) 0.58237(17) 0.52208(10) 0.0397(6) Uani 1 1 d . . . . .
C44 C 0.1830(2) 1.04076(16) 0.68009(11) 0.0398(6) Uani 1 1 d . . . . .
C15 C 0.4656(3) 0.72551(16) 0.83338(11) 0.0483(7) Uani 1 1 d . . . . .
C52 C 0.0003(2) 0.7291(2) 0.54924(11) 0.0464(6) Uani 1 1 d . . . . .
H52 H 0.002072 0.684680 0.578921 0.056 Uiso 1 1 calc R U . . .
C33 C 0.6810(2) 0.49495(16) 0.66210(11) 0.0393(6) Uani 1 1 d . . . . .
B1 B 0.3366(2) 0.60056(16) 0.64365(11) 0.0273(5) Uani 1 1 d . . . . .
C13 C 0.2526(3) 0.6860(2) 0.82717(12) 0.0566(8) Uani 1 1 d . . . . .
C7 C 0.2989(3) 0.47874(18) 0.53283(12) 0.0492(7) Uani 1 1 d . . . . .
H7A H 0.364603 0.467405 0.567724 0.074 Uiso 1 1 calc R U . . .
H7B H 0.322140 0.448932 0.499609 0.074 Uiso 1 1 calc R U . . .
H7C H 0.219091 0.453207 0.538067 0.074 Uiso 1 1 calc R U . . .
C14 C 0.3686(4) 0.7057(2) 0.85944(12) 0.0582(8) Uani 1 1 d . . . . .
C47 C 0.1597(3) 1.13952(17) 0.69550(13) 0.0545(7) Uani 1 1 d . . . . .
H47A H 0.237967 1.166483 0.717810 0.082 Uiso 1 1 calc R U . . .
H47B H 0.095842 1.140799 0.718684 0.082 Uiso 1 1 calc R U . . .
H47C H 0.130123 1.175327 0.659986 0.082 Uiso 1 1 calc R U . . .
C56 C 0.1078(3) 0.8305(2) 0.49759(12) 0.0549(7) Uani 1 1 d . . . . .
H56 H 0.183610 0.855549 0.490767 0.066 Uiso 1 1 calc R U . . .
C5 C 0.1746(3) 0.5997(3) 0.47095(13) 0.0660(9) Uani 1 1 d . . . . .
H5A H 0.096440 0.579797 0.481011 0.099 Uiso 1 1 calc R U . . .
H5B H 0.187104 0.564667 0.437315 0.099 Uiso 1 1 calc R U . . .
H5C H 0.169615 0.665784 0.461677 0.099 Uiso 1 1 calc R U . . .
C46 C 0.3123(3) 0.92652(18) 0.64817(15) 0.0549(8) Uani 1 1 d . . . . .
H46 H 0.387205 0.912319 0.635873 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4041(3) 0.6208(2) 0.50760(12) 0.0513(7) Uani 1 1 d . . . . .
H6A H 0.401486 0.688474 0.508072 0.077 Uiso 1 1 calc R U . . .
H6B H 0.410042 0.599494 0.469074 0.077 Uiso 1 1 calc R U . . .
H6C H 0.477512 0.599126 0.536326 0.077 Uiso 1 1 calc R U . . .
C42 C 0.1220(3) 0.88056(19) 0.67042(15) 0.0604(8) Uani 1 1 d . . . . .
H42 H 0.062566 0.834101 0.673720 0.073 Uiso 1 1 calc R U . . .
C45 C 0.2885(3) 1.01698(18) 0.66169(15) 0.0576(8) Uani 1 1 d . . . . .
H45 H 0.347310 1.063732 0.658028 0.069 Uiso 1 1 calc R U . . .
C43 C 0.0998(3) 0.97192(19) 0.68400(15) 0.0631(9) Uani 1 1 d . . . . .
H43 H 0.025034 0.986601 0.696249 0.076 Uiso 1 1 calc R U . . .
C53 C -0.1128(3) 0.7581(3) 0.51656(14) 0.0647(9) Uani 1 1 d . . . . .
H53 H -0.188817 0.733230 0.523225 0.078 Uiso 1 1 calc R U . . .
C55 C -0.0068(4) 0.8612(3) 0.46528(14) 0.0755(10) Uani 1 1 d . . . . .
H55 H -0.009284 0.908449 0.437212 0.091 Uiso 1 1 calc R U . . .
C54 C -0.1162(3) 0.8238(3) 0.47371(15) 0.0785(11) Uani 1 1 d . . . . .
H54 H -0.194451 0.842753 0.450238 0.094 Uiso 1 1 calc R U . . .
H1 H 0.173(3) 0.596(2) 0.5788(14) 0.071(10) Uiso 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
F36 C36 1.352(2) . ?
F26 C26 1.351(3) . ?
F22 C22 1.358(3) . ?
F32 C32 1.353(3) . ?
F35 C35 1.345(3) . ?
F23 C23 1.338(3) . ?
F25 C25 1.343(3) . ?
F24 C24 1.344(3) . ?
F16 C16 1.342(3) . ?
F12 C12 1.352(3) . ?
F34 C34 1.345(3) . ?
F33 C33 1.343(3) . ?
F15 C15 1.343(3) . ?
N1 C3 1.533(3) . ?
N1 C4 1.554(3) . ?
N1 B1 1.667(3) . ?
N1 H1 1.04(3) . ?
F13 C13 1.347(3) . ?
F14 C14 1.346(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.389(3) . ?
C21 B1 1.650(3) . ?
C22 C23 1.381(3) . ?
C1 C11 1.492(3) . ?
C1 C2 1.331(3) . ?
C1 B1 1.614(3) . ?
C23 C24 1.361(4) . ?
C11 C16 1.376(3) . ?
C11 C12 1.381(3) . ?
C36 C31 1.389(3) . ?
C36 C35 1.375(3) . ?
C31 C32 1.390(3) . ?
C31 B1 1.652(3) . ?
C2 C41 1.488(3) . ?
C2 C3 1.512(3) . ?
C41 C46 1.376(4) . ?
C41 C42 1.371(4) . ?
C26 C25 1.372(3) . ?
C16 C15 1.383(4) . ?
C3 H3 1.0000 . ?
C3 C51 1.514(3) . ?
C51 C52 1.391(4) . ?
C51 C56 1.380(3) . ?
C32 C33 1.374(3) . ?
C24 C25 1.374(4) . ?
C35 C34 1.370(3) . ?
C12 C13 1.377(4) . ?
C34 C33 1.370(4) . ?
C4 C7 1.523(4) . ?
C4 C5 1.526(4) . ?
C4 C6 1.524(4) . ?
C44 C47 1.511(3) . ?
C44 C45 1.364(4) . ?
C44 C43 1.365(4) . ?
C15 C14 1.371(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.369(4) . ?
C13 C14 1.356(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C55 1.387(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C45 1.386(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.395(4) . ?
C45 H45 0.9500 . ?
C43 H43 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.386(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.366(5) . ?
C54 H54 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
C3 N1 C4 116.34(17) . . ?
C3 N1 B1 107.51(16) . . ?
C3 N1 H1 109.9(18) . . ?
C4 N1 B1 122.40(17) . . ?
C4 N1 H1 100.3(18) . . ?
B1 N1 H1 97.8(18) . . ?
C22 C21 B1 127.7(2) . . ?
C26 C21 C22 112.5(2) . . ?
C26 C21 B1 119.16(19) . . ?
F22 C22 C21 120.59(19) . . ?
F22 C22 C23 114.8(2) . . ?
C23 C22 C21 124.6(2) . . ?
C11 C1 B1 123.36(18) . . ?
C2 C1 C11 123.40(19) . . ?
C2 C1 B1 113.21(19) . . ?
F23 C23 C22 120.4(2) . . ?
F23 C23 C24 120.1(2) . . ?
C24 C23 C22 119.5(2) . . ?
C16 C11 C1 122.7(2) . . ?
C16 C11 C12 116.0(2) . . ?
C12 C11 C1 121.2(2) . . ?
F36 C36 C31 120.13(19) . . ?
F36 C36 C35 115.14(19) . . ?
C35 C36 C31 124.6(2) . . ?
C36 C31 C32 112.4(2) . . ?
C36 C31 B1 122.15(19) . . ?
C32 C31 B1 125.41(19) . . ?
C1 C2 C41 127.0(2) . . ?
C1 C2 C3 113.96(19) . . ?
C41 C2 C3 118.78(18) . . ?
C46 C41 C2 119.8(2) . . ?
C42 C41 C2 122.5(2) . . ?
C42 C41 C46 117.7(2) . . ?
F26 C26 C21 119.31(19) . . ?
F26 C26 C25 116.0(2) . . ?
C25 C26 C21 124.7(2) . . ?
F16 C16 C11 119.9(2) . . ?
F16 C16 C15 117.7(2) . . ?
C11 C16 C15 122.5(2) . . ?
N1 C3 H3 109.0 . . ?
C2 C3 N1 103.97(17) . . ?
C2 C3 H3 109.0 . . ?
C2 C3 C51 112.00(18) . . ?
C51 C3 N1 113.73(18) . . ?
C51 C3 H3 109.0 . . ?
C52 C51 C3 122.0(2) . . ?
C56 C51 C3 119.4(2) . . ?
C56 C51 C52 118.5(2) . . ?
F32 C32 C31 120.3(2) . . ?
F32 C32 C33 114.70(19) . . ?
C33 C32 C31 125.0(2) . . ?
F24 C24 C23 120.6(2) . . ?
F24 C24 C25 120.5(2) . . ?
C23 C24 C25 118.9(2) . . ?
F35 C35 C36 120.7(2) . . ?
F35 C35 C34 119.6(2) . . ?
C34 C35 C36 119.7(2) . . ?
F12 C12 C11 119.4(2) . . ?
F12 C12 C13 117.8(2) . . ?
C13 C12 C11 122.8(3) . . ?
F25 C25 C26 120.0(2) . . ?
F25 C25 C24 120.3(2) . . ?
C26 C25 C24 119.7(2) . . ?
F34 C34 C35 120.3(2) . . ?
F34 C34 C33 120.8(2) . . ?
C33 C34 C35 118.8(2) . . ?
C7 C4 N1 108.0(2) . . ?
C7 C4 C5 109.1(2) . . ?
C7 C4 C6 109.7(2) . . ?
C5 C4 N1 109.3(2) . . ?
C6 C4 N1 111.85(19) . . ?
C6 C4 C5 108.8(2) . . ?
C45 C44 C47 121.1(2) . . ?
C45 C44 C43 117.4(2) . . ?
C43 C44 C47 121.5(2) . . ?
F15 C15 C16 120.5(3) . . ?
F15 C15 C14 120.5(3) . . ?
C14 C15 C16 119.0(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.6 . . ?
F33 C33 C32 120.3(2) . . ?
F33 C33 C34 120.3(2) . . ?
C34 C33 C32 119.4(2) . . ?
C21 B1 N1 112.74(17) . . ?
C21 B1 C31 114.45(17) . . ?
C1 B1 N1 96.94(16) . . ?
C1 B1 C21 107.06(17) . . ?
C1 B1 C31 112.89(17) . . ?
C31 B1 N1 111.40(17) . . ?
F13 C13 C12 120.4(3) . . ?
F13 C13 C14 120.4(3) . . ?
C14 C13 C12 119.2(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F14 C14 C15 119.4(3) . . ?
F14 C14 C13 120.1(3) . . ?
C13 C14 C15 120.5(2) . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C51 C56 H56 119.7 . . ?
C51 C56 C55 120.5(3) . . ?
C55 C56 H56 119.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C41 C46 H46 119.6 . . ?
C41 C46 C45 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.7(3) . . ?
C43 C42 H42 119.6 . . ?
C44 C45 C46 121.9(3) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.9(3) . . ?
C55 C54 H54 120.1 . . ?

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
F36 C36 C31 C32 175.59(19) . . . . ?
F36 C36 C31 B1 -6.0(3) . . . . ?
F36 C36 C35 F35 1.3(3) . . . . ?
F36 C36 C35 C34 -177.5(2) . . . . ?
F26 C26 C25 F25 0.4(3) . . . . ?
F26 C26 C25 C24 179.8(2) . . . . ?
F22 C22 C23 F23 2.4(3) . . . . ?
F22 C22 C23 C24 -176.8(2) . . . . ?
F32 C32 C33 F33 -1.8(3) . . . . ?
F32 C32 C33 C34 177.2(2) . . . . ?
F35 C35 C34 F34 1.5(3) . . . . ?
F35 C35 C34 C33 -177.3(2) . . . . ?
F23 C23 C24 F24 -0.8(3) . . . . ?
F23 C23 C24 C25 179.7(2) . . . . ?
F24 C24 C25 F25 0.1(3) . . . . ?
F24 C24 C25 C26 -179.3(2) . . . . ?
F16 C16 C15 F15 -0.2(3) . . . . ?
F16 C16 C15 C14 179.7(2) . . . . ?
F12 C12 C13 F13 -1.7(4) . . . . ?
F12 C12 C13 C14 178.3(2) . . . . ?
F34 C34 C33 F33 -0.3(4) . . . . ?
F34 C34 C33 C32 -179.4(2) . . . . ?
F15 C15 C14 F14 1.0(4) . . . . ?
F15 C15 C14 C13 -179.8(3) . . . . ?
N1 C3 C51 C52 53.4(3) . . . . ?
N1 C3 C51 C56 -129.1(2) . . . . ?
F13 C13 C14 F14 -0.2(4) . . . . ?
F13 C13 C14 C15 -179.4(3) . . . . ?
C21 C22 C23 F23 -178.4(2) . . . . ?
C21 C22 C23 C24 2.4(4) . . . . ?
C21 C26 C25 F25 -179.8(2) . . . . ?
C21 C26 C25 C24 -0.4(4) . . . . ?
C22 C21 C26 F26 -178.85(18) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
C22 C21 B1 N1 -9.8(3) . . . . ?
C22 C21 B1 C1 95.6(3) . . . . ?
C22 C21 B1 C31 -138.5(2) . . . . ?
C22 C23 C24 F24 178.3(2) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C1 C11 C16 F16 5.2(3) . . . . ?
C1 C11 C16 C15 -173.4(2) . . . . ?
C1 C11 C12 F12 -4.0(3) . . . . ?
C1 C11 C12 C13 174.4(2) . . . . ?
C1 C2 C41 C46 98.0(3) . . . . ?
C1 C2 C41 C42 -81.3(3) . . . . ?
C1 C2 C3 N1 13.1(3) . . . . ?
C1 C2 C3 C51 136.3(2) . . . . ?
C23 C24 C25 F25 179.6(2) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C11 C1 C2 C41 7.9(4) . . . . ?
C11 C1 C2 C3 -177.49(19) . . . . ?
C11 C1 B1 N1 165.54(19) . . . . ?
C11 C1 B1 C21 49.1(3) . . . . ?
C11 C1 B1 C31 -77.7(2) . . . . ?
C11 C16 C15 F15 178.3(2) . . . . ?
C11 C16 C15 C14 -1.7(4) . . . . ?
C11 C12 C13 F13 179.9(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C36 C31 C32 F32 -176.4(2) . . . . ?
C36 C31 C32 C33 2.1(3) . . . . ?
C36 C31 B1 N1 67.6(3) . . . . ?
C36 C31 B1 C21 -163.0(2) . . . . ?
C36 C31 B1 C1 -40.2(3) . . . . ?
C36 C35 C34 F34 -179.7(2) . . . . ?
C36 C35 C34 C33 1.6(4) . . . . ?
C31 C36 C35 F35 178.1(2) . . . . ?
C31 C36 C35 C34 -0.7(4) . . . . ?
C31 C32 C33 F33 179.6(2) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C2 C1 C11 C16 -99.4(3) . . . . ?
C2 C1 C11 C12 85.4(3) . . . . ?
C2 C1 B1 N1 -12.4(2) . . . . ?
C2 C1 B1 C21 -128.8(2) . . . . ?
C2 C1 B1 C31 104.4(2) . . . . ?
C2 C41 C46 C45 -179.5(3) . . . . ?
C2 C41 C42 C43 179.3(3) . . . . ?
C2 C3 C51 C52 -64.1(3) . . . . ?
C2 C3 C51 C56 113.4(3) . . . . ?
C41 C2 C3 N1 -171.83(18) . . . . ?
C41 C2 C3 C51 -48.6(3) . . . . ?
C41 C46 C45 C44 0.7(5) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C26 C21 C22 F22 176.77(19) . . . . ?
C26 C21 C22 C23 -2.4(3) . . . . ?
C26 C21 B1 N1 -179.80(18) . . . . ?
C26 C21 B1 C1 -74.4(2) . . . . ?
C26 C21 B1 C31 51.5(3) . . . . ?
C16 C11 C12 F12 -179.6(2) . . . . ?
C16 C11 C12 C13 -1.2(4) . . . . ?
C16 C15 C14 F14 -179.0(2) . . . . ?
C16 C15 C14 C13 0.3(4) . . . . ?
C3 N1 C4 C7 -179.7(2) . . . . ?
C3 N1 C4 C5 -61.2(3) . . . . ?
C3 N1 C4 C6 59.4(3) . . . . ?
C3 N1 B1 C21 131.37(18) . . . . ?
C3 N1 B1 C1 19.6(2) . . . . ?
C3 N1 B1 C31 -98.37(19) . . . . ?
C3 C2 C41 C46 -76.4(3) . . . . ?
C3 C2 C41 C42 104.4(3) . . . . ?
C3 C51 C52 C53 179.8(3) . . . . ?
C3 C51 C56 C55 -178.5(3) . . . . ?
C51 C52 C53 C54 -0.9(5) . . . . ?
C51 C56 C55 C54 -1.8(5) . . . . ?
C32 C31 B1 N1 -114.2(2) . . . . ?
C32 C31 B1 C21 15.2(3) . . . . ?
C32 C31 B1 C1 138.0(2) . . . . ?
C35 C36 C31 C32 -1.1(3) . . . . ?
C35 C36 C31 B1 177.4(2) . . . . ?
C35 C34 C33 F33 178.4(2) . . . . ?
C35 C34 C33 C32 -0.6(4) . . . . ?
C12 C11 C16 F16 -179.4(2) . . . . ?
C12 C11 C16 C15 2.1(3) . . . . ?
C12 C13 C14 F14 179.8(3) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C4 N1 C3 C2 -161.99(18) . . . . ?
C4 N1 C3 C51 75.9(2) . . . . ?
C4 N1 B1 C21 -89.9(2) . . . . ?
C4 N1 B1 C1 158.27(19) . . . . ?
C4 N1 B1 C31 40.3(3) . . . . ?
C52 C51 C56 C55 -0.9(4) . . . . ?
C52 C53 C54 C55 -1.8(5) . . . . ?
B1 N1 C3 C2 -20.4(2) . . . . ?
B1 N1 C3 C51 -142.51(18) . . . . ?
B1 N1 C4 C7 44.9(3) . . . . ?
B1 N1 C4 C5 163.4(2) . . . . ?
B1 N1 C4 C6 -76.0(3) . . . . ?
B1 C21 C22 F22 6.2(3) . . . . ?
B1 C21 C22 C23 -173.0(2) . . . . ?
B1 C21 C26 F26 -7.4(3) . . . . ?
B1 C21 C26 C25 172.9(2) . . . . ?
B1 C1 C11 C16 82.9(3) . . . . ?
B1 C1 C11 C12 -92.4(3) . . . . ?
B1 C1 C2 C41 -174.1(2) . . . . ?
B1 C1 C2 C3 0.4(3) . . . . ?
B1 C31 C32 F32 5.2(3) . . . . ?
B1 C31 C32 C33 -176.3(2) . . . . ?
C47 C44 C45 C46 179.1(3) . . . . ?
C47 C44 C43 C42 -179.2(3) . . . . ?
C56 C51 C52 C53 2.2(4) . . . . ?
C56 C55 C54 C53 3.1(6) . . . . ?
C46 C41 C42 C43 0.0(5) . . . . ?
C42 C41 C46 C45 -0.2(4) . . . . ?
C45 C44 C43 C42 0.7(5) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 224.8 45.7 '1 pentane'
2 0.500 0.500 0.000 224.8 45.7 '1 pentane'

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