# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2091368'
loop_
_audit_author_name
_audit_author_address
'Dr. Paul D. Boyle'
;Department of Chemistry, The University of Western Ontario
Canada
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 B F N4 O'
_chemical_formula_weight         372.20
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   9.0367(10)
_cell_length_b                   13.9481(14)
_cell_length_c                   14.746(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.215(5)
_cell_angle_gamma                90
_cell_volume                     1793.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      4.44
_cell_measurement_theta_max      66.86
_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.285
_exptl_absorpt_coefficient_mu    0.766
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33251
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.439
_diffrn_reflns_theta_max         67.369
_diffrn_reflns_theta_full        67.369
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3176
_reflns_number_gt                2928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+0.6074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3176
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.52701(16) 0.27204(10) 0.68940(10) 0.0229(3) Uani 1 1 d . . . . .
F1 F 0.42562(8) 0.19845(5) 0.65102(5) 0.02626(19) Uani 1 1 d . . . . .
O1 O 0.63084(10) 0.24174(7) 0.77302(6) 0.0264(2) Uani 1 1 d . . . . .
N1 N 0.42478(11) 0.36293(7) 0.69476(7) 0.0205(2) Uani 1 1 d . . . . .
N2 N 0.35095(11) 0.40561(7) 0.61675(7) 0.0212(2) Uani 1 1 d . . . . .
N3 N 0.53161(12) 0.35012(7) 0.53736(7) 0.0215(2) Uani 1 1 d . . . . .
N4 N 0.60823(12) 0.30824(7) 0.61525(7) 0.0212(2) Uani 1 1 d . . . . .
C1 C 0.39480(14) 0.38626(9) 0.53794(8) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.39164(14) 0.39941(9) 0.77749(8) 0.0206(3) Uani 1 1 d . . . . .
C3 C 0.39309(15) 0.33662(9) 0.85136(9) 0.0256(3) Uani 1 1 d . . . . .
H3 H 0.4214(17) 0.2708(12) 0.8471(11) 0.030(4) Uiso 1 1 d . . . . .
C4 C 0.34883(16) 0.36974(10) 0.92891(9) 0.0278(3) Uani 1 1 d . . . . .
H4 H 0.3454(18) 0.3255(12) 0.9780(12) 0.034(4) Uiso 1 1 d . . . . .
C5 C 0.30444(15) 0.46468(10) 0.93490(9) 0.0268(3) Uani 1 1 d . . . . .
C6 C 0.30788(16) 0.52638(10) 0.86151(9) 0.0275(3) Uani 1 1 d . . . . .
H6 H 0.2787(18) 0.5920(12) 0.8652(11) 0.035(4) Uiso 1 1 d . . . . .
C7 C 0.35138(14) 0.49496(9) 0.78307(9) 0.0236(3) Uani 1 1 d . . . . .
H7 H 0.3555(16) 0.5386(11) 0.7313(10) 0.026(4) Uiso 1 1 d . . . . .
C8 C 0.76508(14) 0.28812(9) 0.62429(9) 0.0221(3) Uani 1 1 d . . . . .
C9 C 0.85449(15) 0.27193(9) 0.71562(9) 0.0248(3) Uani 1 1 d . . . . .
C10 C 1.00815(15) 0.24996(10) 0.72868(10) 0.0300(3) Uani 1 1 d . . . . .
H10 H 1.0711(18) 0.2382(11) 0.7915(11) 0.031(4) Uiso 1 1 d . . . . .
C11 C 1.07042(16) 0.24402(11) 0.65255(11) 0.0327(3) Uani 1 1 d . . . . .
H11 H 1.1795(19) 0.2275(12) 0.6627(11) 0.035(4) Uiso 1 1 d . . . . .
C12 C 0.97958(16) 0.26017(11) 0.56248(11) 0.0322(3) Uani 1 1 d . . . . .
H12 H 1.0241(19) 0.2560(12) 0.5089(12) 0.036(4) Uiso 1 1 d . . . . .
C13 C 0.82577(16) 0.28319(10) 0.54733(10) 0.0277(3) Uani 1 1 d . . . . .
H13 H 0.7614(18) 0.2947(11) 0.4864(12) 0.031(4) Uiso 1 1 d . . . . .
C14 C 0.29635(14) 0.42201(8) 0.44779(8) 0.0217(3) Uani 1 1 d . . . . .
C15 C 0.14553(15) 0.44973(10) 0.44083(9) 0.0262(3) Uani 1 1 d . . . . .
H15 H 0.1080(17) 0.4455(11) 0.4955(11) 0.030(4) Uiso 1 1 d . . . . .
C16 C 0.05208(16) 0.48188(10) 0.35601(9) 0.0285(3) Uani 1 1 d . . . . .
H16 H -0.0523(19) 0.5004(11) 0.3531(11) 0.033(4) Uiso 1 1 d . . . . .
C17 C 0.10781(16) 0.48626(10) 0.27710(9) 0.0286(3) Uani 1 1 d . . . . .
H17 H 0.0440(18) 0.5082(11) 0.2192(11) 0.031(4) Uiso 1 1 d . . . . .
C18 C 0.25778(16) 0.45886(10) 0.28357(9) 0.0278(3) Uani 1 1 d . . . . .
H18 H 0.2992(19) 0.4626(12) 0.2302(12) 0.039(4) Uiso 1 1 d . . . . .
C19 C 0.35149(15) 0.42679(9) 0.36804(9) 0.0241(3) Uani 1 1 d . . . . .
H19 H 0.4533(18) 0.4093(11) 0.3719(10) 0.026(4) Uiso 1 1 d . . . . .
C20 C 0.2565(2) 0.50018(13) 1.01942(10) 0.0355(4) Uani 1 1 d . . . . .
H20A H 0.220(4) 0.444(2) 1.055(2) 0.017(7) Uiso 0.5 1 d . . P A 1
H20B H 0.157(4) 0.534(3) 0.998(2) 0.023(8) Uiso 0.5 1 d . . P B 1
H20C H 0.334(4) 0.548(3) 1.056(2) 0.031(8) Uiso 0.5 1 d . . P C 1
H20D H 0.222(5) 0.567(3) 1.009(2) 0.036(9) Uiso 0.5 1 d . . P D 2
H20E H 0.343(4) 0.498(2) 1.076(2) 0.020(7) Uiso 0.5 1 d . . P E 2
H20F H 0.168(4) 0.472(3) 1.019(3) 0.028(8) Uiso 0.5 1 d . . P F 2
C21 C 0.78126(16) 0.28158(11) 0.79561(10) 0.0297(3) Uani 1 1 d . . . . .
H21A H 0.8421(19) 0.2460(12) 0.8497(12) 0.035(4) Uiso 1 1 d . . . . .
H21B H 0.7747(18) 0.3523(12) 0.8142(11) 0.034(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
B1 F1 1.3933(16) . ?
B1 O1 1.4043(17) . ?
B1 N4 1.5525(17) . ?
B1 N1 1.5827(17) . ?
O1 C21 1.4246(16) . ?
N1 N2 1.3115(14) . ?
N1 C2 1.4243(15) . ?
N2 C1 1.3499(16) . ?
N3 N4 1.3123(14) . ?
N3 C1 1.3372(16) . ?
N4 C8 1.4165(16) . ?
C1 C14 1.4787(17) . ?
C2 C7 1.3896(18) . ?
C2 C3 1.3950(18) . ?
C3 C4 1.3860(18) . ?
C3 H3 0.959(16) . ?
C4 C5 1.393(2) . ?
C4 H4 0.958(17) . ?
C5 C6 1.3894(19) . ?
C5 C20 1.5064(18) . ?
C6 C7 1.3868(18) . ?
C6 H6 0.958(17) . ?
C7 H7 0.985(15) . ?
C8 C13 1.3858(18) . ?
C8 C9 1.3951(18) . ?
C9 C10 1.3852(19) . ?
C9 C21 1.5023(19) . ?
C10 C11 1.384(2) . ?
C10 H10 0.965(16) . ?
C11 C12 1.384(2) . ?
C11 H11 0.985(17) . ?
C12 C13 1.386(2) . ?
C12 H12 0.978(17) . ?
C13 H13 0.947(16) . ?
C14 C19 1.3939(18) . ?
C14 C15 1.3943(18) . ?
C15 C16 1.3872(18) . ?
C15 H15 0.955(16) . ?
C16 C17 1.385(2) . ?
C16 H16 0.968(17) . ?
C17 C18 1.387(2) . ?
C17 H17 0.947(16) . ?
C18 C19 1.3839(19) . ?
C18 H18 0.958(17) . ?
C19 H19 0.939(16) . ?
C20 H20A 1.04(3) . ?
C20 H20B 0.99(3) . ?
C20 H20C 1.01(4) . ?
C20 H20D 0.98(4) . ?
C20 H20E 0.99(3) . ?
C20 H20F 0.89(4) . ?
C21 H21A 0.976(17) . ?
C21 H21B 1.030(17) . ?

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
F1 B1 O1 110.59(11) . . ?
F1 B1 N4 109.61(10) . . ?
O1 B1 N4 112.70(11) . . ?
F1 B1 N1 106.27(10) . . ?
O1 B1 N1 117.48(11) . . ?
N4 B1 N1 99.48(10) . . ?
B1 O1 C21 117.68(10) . . ?
N2 N1 C2 114.59(10) . . ?
N2 N1 B1 119.28(10) . . ?
C2 N1 B1 125.84(10) . . ?
N1 N2 C1 117.88(10) . . ?
N4 N3 C1 116.01(10) . . ?
N3 N4 C8 117.11(10) . . ?
N3 N4 B1 121.52(10) . . ?
C8 N4 B1 121.03(10) . . ?
N3 C1 N2 124.17(11) . . ?
N3 C1 C14 117.42(11) . . ?
N2 C1 C14 117.59(11) . . ?
C7 C2 C3 120.32(11) . . ?
C7 C2 N1 120.70(11) . . ?
C3 C2 N1 118.92(11) . . ?
C4 C3 C2 119.30(12) . . ?
C4 C3 H3 120.8(9) . . ?
C2 C3 H3 119.9(9) . . ?
C3 C4 C5 121.29(12) . . ?
C3 C4 H4 118.9(10) . . ?
C5 C4 H4 119.8(10) . . ?
C6 C5 C4 118.27(12) . . ?
C6 C5 C20 120.72(13) . . ?
C4 C5 C20 121.00(13) . . ?
C7 C6 C5 121.54(12) . . ?
C7 C6 H6 119.5(10) . . ?
C5 C6 H6 119.0(10) . . ?
C6 C7 C2 119.23(12) . . ?
C6 C7 H7 121.9(9) . . ?
C2 C7 H7 118.9(9) . . ?
C13 C8 C9 121.94(12) . . ?
C13 C8 N4 122.28(11) . . ?
C9 C8 N4 115.77(11) . . ?
C10 C9 C8 118.39(12) . . ?
C10 C9 C21 122.87(12) . . ?
C8 C9 C21 118.72(11) . . ?
C11 C10 C9 120.44(13) . . ?
C11 C10 H10 120.4(9) . . ?
C9 C10 H10 119.2(9) . . ?
C10 C11 C12 120.23(13) . . ?
C10 C11 H11 119.7(9) . . ?
C12 C11 H11 120.1(9) . . ?
C11 C12 C13 120.62(13) . . ?
C11 C12 H12 120.0(10) . . ?
C13 C12 H12 119.4(10) . . ?
C8 C13 C12 118.36(13) . . ?
C8 C13 H13 119.5(9) . . ?
C12 C13 H13 122.1(9) . . ?
C19 C14 C15 118.92(12) . . ?
C19 C14 C1 120.70(11) . . ?
C15 C14 C1 120.37(11) . . ?
C16 C15 C14 120.53(12) . . ?
C16 C15 H15 120.9(9) . . ?
C14 C15 H15 118.5(9) . . ?
C17 C16 C15 120.14(13) . . ?
C17 C16 H16 121.0(9) . . ?
C15 C16 H16 118.8(9) . . ?
C16 C17 C18 119.61(12) . . ?
C16 C17 H17 120.1(9) . . ?
C18 C17 H17 120.2(9) . . ?
C19 C18 C17 120.47(13) . . ?
C19 C18 H18 118.6(10) . . ?
C17 C18 H18 120.9(10) . . ?
C18 C19 C14 120.33(12) . . ?
C18 C19 H19 119.8(9) . . ?
C14 C19 H19 119.9(9) . . ?
C5 C20 H20A 111.1(15) . . ?
C5 C20 H20B 109.2(17) . . ?
H20A C20 H20B 98(3) . . ?
C5 C20 H20C 110.6(18) . . ?
H20A C20 H20C 120(2) . . ?
H20B C20 H20C 107(3) . . ?
C5 C20 H20D 109(2) . . ?
C5 C20 H20E 111.1(17) . . ?
H20D C20 H20E 108(3) . . ?
C5 C20 H20F 107(2) . . ?
H20D C20 H20F 100(3) . . ?
H20E C20 H20F 120(3) . . ?
O1 C21 C9 111.80(11) . . ?
O1 C21 H21A 106.9(10) . . ?
C9 C21 H21A 109.1(9) . . ?
O1 C21 H21B 108.5(9) . . ?
C9 C21 H21B 111.3(9) . . ?
H21A C21 H21B 109.1(13) . . ?

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
F1 B1 O1 C21 148.17(11) . . . . ?
N4 B1 O1 C21 25.10(15) . . . . ?
N1 B1 O1 C21 -89.65(14) . . . . ?
F1 B1 N1 N2 -69.90(13) . . . . ?
O1 B1 N1 N2 165.73(11) . . . . ?
N4 B1 N1 N2 43.88(13) . . . . ?
F1 B1 N1 C2 103.63(13) . . . . ?
O1 B1 N1 C2 -20.75(18) . . . . ?
N4 B1 N1 C2 -142.60(11) . . . . ?
C2 N1 N2 C1 169.18(10) . . . . ?
B1 N1 N2 C1 -16.59(16) . . . . ?
C1 N3 N4 C8 -166.61(10) . . . . ?
C1 N3 N4 B1 20.01(16) . . . . ?
F1 B1 N4 N3 64.75(14) . . . . ?
O1 B1 N4 N3 -171.64(10) . . . . ?
N1 B1 N4 N3 -46.41(13) . . . . ?
F1 B1 N4 C8 -108.37(12) . . . . ?
O1 B1 N4 C8 15.24(16) . . . . ?
N1 B1 N4 C8 140.47(10) . . . . ?
N4 N3 C1 N2 18.77(17) . . . . ?
N4 N3 C1 C14 -171.84(10) . . . . ?
N1 N2 C1 N3 -20.16(18) . . . . ?
N1 N2 C1 C14 170.47(10) . . . . ?
N2 N1 C2 C7 -30.06(16) . . . . ?
B1 N1 C2 C7 156.15(12) . . . . ?
N2 N1 C2 C3 146.93(11) . . . . ?
B1 N1 C2 C3 -26.86(17) . . . . ?
C7 C2 C3 C4 2.23(19) . . . . ?
N1 C2 C3 C4 -174.77(12) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C3 C4 C5 C20 -179.99(14) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C20 C5 C6 C7 -179.87(13) . . . . ?
C5 C6 C7 C2 0.4(2) . . . . ?
C3 C2 C7 C6 -2.09(19) . . . . ?
N1 C2 C7 C6 174.86(11) . . . . ?
N3 N4 C8 C13 -20.12(17) . . . . ?
B1 N4 C8 C13 153.30(12) . . . . ?
N3 N4 C8 C9 160.93(11) . . . . ?
B1 N4 C8 C9 -25.66(16) . . . . ?
C13 C8 C9 C10 -0.26(19) . . . . ?
N4 C8 C9 C10 178.70(11) . . . . ?
C13 C8 C9 C21 178.15(12) . . . . ?
N4 C8 C9 C21 -2.89(17) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C21 C9 C10 C11 -178.58(13) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C9 C8 C13 C12 0.9(2) . . . . ?
N4 C8 C13 C12 -178.03(12) . . . . ?
C11 C12 C13 C8 -1.0(2) . . . . ?
N3 C1 C14 C19 -6.54(17) . . . . ?
N2 C1 C14 C19 163.56(11) . . . . ?
N3 C1 C14 C15 172.18(11) . . . . ?
N2 C1 C14 C15 -17.72(17) . . . . ?
C19 C14 C15 C16 -0.25(19) . . . . ?
C1 C14 C15 C16 -178.99(12) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C17 C18 C19 C14 -0.3(2) . . . . ?
C15 C14 C19 C18 0.20(19) . . . . ?
C1 C14 C19 C18 178.94(12) . . . . ?
B1 O1 C21 C9 -52.16(15) . . . . ?
C10 C9 C21 O1 -140.86(13) . . . . ?
C8 C9 C21 O1 40.81(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O1 0.959(16) 2.455(15) 3.0007(16) 115.9(11) .

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.039

_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2091369'
loop_
_audit_author_name
_audit_author_address
'Dr. Paul D. Boyle'
;Department of Chemistry, The University of Western Ontario
Canada
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H26 B2 F20 N4 O'
_chemical_formula_weight         1124.39
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   17.113(6)
_cell_length_b                   20.345(7)
_cell_length_c                   15.711(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.728(10)
_cell_angle_gamma                90
_cell_volume                     4928(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      23.37
_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140805
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         23.562
_diffrn_reflns_theta_full        23.562
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7319
_reflns_number_gt                5691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+2.0738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7319
_refine_ls_number_parameters     830
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.45817(15) 0.83037(11) 0.52054(16) 0.0210(5) Uani 1 1 d . . . . .
O1 O 0.42967(8) 0.78332(6) 0.55902(9) 0.0233(3) Uani 1 1 d . . . . .
N1 N 0.54804(10) 0.83726(7) 0.53519(11) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.57240(10) 0.88691(8) 0.49666(11) 0.0211(4) Uani 1 1 d . . . . .
N3 N 0.42699(10) 0.92695(7) 0.41827(11) 0.0217(4) Uani 1 1 d . . . . .
N4 N 0.40065(10) 0.87860(8) 0.45544(11) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.51207(12) 0.92968(9) 0.44180(13) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.61517(12) 0.78992(9) 0.58328(13) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.60872(14) 0.74807(10) 0.64997(15) 0.0265(5) Uani 1 1 d . . . . .
H3 H 0.5612(14) 0.7527(10) 0.6655(14) 0.030(6) Uiso 1 1 d . . . . .
C4 C 0.67191(14) 0.70092(11) 0.69268(16) 0.0314(5) Uani 1 1 d . . . . .
H4 H 0.6657(14) 0.6719(11) 0.7403(16) 0.035(6) Uiso 1 1 d . . . . .
C5 C 0.74174(13) 0.69390(10) 0.67015(15) 0.0282(5) Uani 1 1 d . . . . .
C6 C 0.74765(14) 0.73760(10) 0.60473(15) 0.0265(5) Uani 1 1 d . . . . .
H6 H 0.7959(14) 0.7331(10) 0.5870(15) 0.034(6) Uiso 1 1 d . . . . .
C7 C 0.68576(13) 0.78523(10) 0.56179(15) 0.0231(5) Uani 1 1 d . . . . .
H7 H 0.6894(13) 0.8143(10) 0.5152(15) 0.028(6) Uiso 1 1 d . . . . .
C8 C 0.30903(12) 0.87192(9) 0.42276(13) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.27975(13) 0.82221(9) 0.46286(13) 0.0214(4) Uani 1 1 d . . . . .
C10 C 0.19066(13) 0.81359(10) 0.42861(14) 0.0231(5) Uani 1 1 d . . . . .
H10 H 0.1703(13) 0.7791(10) 0.4544(14) 0.025(5) Uiso 1 1 d . . . . .
C11 C 0.13369(14) 0.85280(10) 0.35662(15) 0.0248(5) Uani 1 1 d . . . . .
H11 H 0.0709(14) 0.8471(9) 0.3324(13) 0.022(5) Uiso 1 1 d . . . . .
C12 C 0.16410(13) 0.90222(10) 0.31804(15) 0.0265(5) Uani 1 1 d . . . . .
H12 H 0.1238(14) 0.9299(10) 0.2661(15) 0.033(6) Uiso 1 1 d . . . . .
C13 C 0.25211(13) 0.91228(10) 0.35082(15) 0.0252(5) Uani 1 1 d . . . . .
H13 H 0.2745(13) 0.9450(11) 0.3245(14) 0.028(6) Uiso 1 1 d . . . . .
C14 C 0.54028(12) 0.98387(9) 0.39887(14) 0.0215(4) Uani 1 1 d . . . . .
C15 C 0.62697(14) 0.99055(11) 0.41619(16) 0.0277(5) Uani 1 1 d . . . . .
H15 H 0.6673(14) 0.9592(11) 0.4565(15) 0.032(6) Uiso 1 1 d . . . . .
C16 C 0.65188(15) 1.04027(11) 0.37295(16) 0.0314(5) Uani 1 1 d . . . . .
H16 H 0.7117(14) 1.0452(10) 0.3861(14) 0.029(6) Uiso 1 1 d . . . . .
C17 C 0.59099(14) 1.08377(11) 0.31251(15) 0.0285(5) Uani 1 1 d . . . . .
H17 H 0.6097(13) 1.1185(10) 0.2829(14) 0.027(5) Uiso 1 1 d . . . . .
C18 C 0.50492(14) 1.07819(10) 0.29598(15) 0.0274(5) Uani 1 1 d . . . . .
H18 H 0.4622(13) 1.1088(10) 0.2541(14) 0.026(5) Uiso 1 1 d . . . . .
C19 C 0.47911(14) 1.02826(10) 0.33837(14) 0.0243(5) Uani 1 1 d . . . . .
H19 H 0.4173(14) 1.0236(10) 0.3247(14) 0.029(6) Uiso 1 1 d . . . . .
C20 C 0.80947(15) 0.64199(11) 0.71609(18) 0.0406(6) Uani 1 1 d . . . . .
H20A H 0.853094 0.644611 0.691482 0.061 Uiso 0.5 1 calc R U P . .
H20B H 0.837416 0.648941 0.784602 0.061 Uiso 0.5 1 calc R U P . .
H20C H 0.782104 0.598513 0.702188 0.061 Uiso 0.5 1 calc R U P . .
H20D H 0.795316 0.616766 0.760700 0.061 Uiso 0.5 1 calc R U P . .
H20E H 0.810993 0.612435 0.667579 0.061 Uiso 0.5 1 calc R U P . .
H20F H 0.866305 0.662863 0.749994 0.061 Uiso 0.5 1 calc R U P . .
C21 C 0.33920(13) 0.77824(11) 0.54075(16) 0.0270(5) Uani 1 1 d . . . . .
H21A H 0.3371(14) 0.7889(11) 0.6036(16) 0.039(6) Uiso 1 1 d . . . . .
H21B H 0.3234(13) 0.7308(11) 0.5224(15) 0.032(6) Uiso 1 1 d . . . . .
B2 B 0.99413(14) 0.38424(11) 0.73070(16) 0.0202(5) Uani 1 1 d . . . . .
C1A C 0.94717(12) 0.32871(9) 0.77105(13) 0.0186(4) Uani 1 1 d . . . . .
C2A C 0.87568(12) 0.34776(9) 0.78566(13) 0.0206(4) Uani 1 1 d . . . . .
C3A C 0.83831(12) 0.30992(10) 0.83042(14) 0.0228(5) Uani 1 1 d . . . . .
C4A C 0.87039(13) 0.24827(10) 0.86238(14) 0.0254(5) Uani 1 1 d . . . . .
C5A C 0.94083(13) 0.22643(9) 0.85063(13) 0.0230(5) Uani 1 1 d . . . . .
C6A C 0.97708(12) 0.26647(10) 0.80578(13) 0.0205(4) Uani 1 1 d . . . . .
F2A F 0.83908(7) 0.40727(5) 0.75455(8) 0.0243(3) Uani 1 1 d . . . . .
F3A F 0.76981(7) 0.33285(6) 0.84345(8) 0.0312(3) Uani 1 1 d . . . . .
F4A F 0.83304(8) 0.21026(6) 0.90486(8) 0.0347(3) Uani 1 1 d . . . . .
F5A F 0.97439(8) 0.16669(5) 0.88242(8) 0.0334(3) Uani 1 1 d . . . . .
F6A F 1.04689(7) 0.24057(5) 0.79818(8) 0.0264(3) Uani 1 1 d . . . . .
C1B C 1.03095(12) 0.43562(9) 0.82131(13) 0.0197(4) Uani 1 1 d . . . . .
C2B C 0.99710(13) 0.49646(10) 0.82754(14) 0.0224(5) Uani 1 1 d . . . . .
C3B C 1.02660(13) 0.53382(10) 0.90905(15) 0.0254(5) Uani 1 1 d . . . . .
C4B C 1.09353(13) 0.51126(10) 0.98994(14) 0.0267(5) Uani 1 1 d . . . . .
C5B C 1.12867(13) 0.45066(11) 0.98925(14) 0.0259(5) Uani 1 1 d . . . . .
C6B C 1.09699(12) 0.41479(10) 0.90673(14) 0.0217(5) Uani 1 1 d . . . . .
F2B F 0.93060(7) 0.52322(5) 0.75184(8) 0.0284(3) Uani 1 1 d . . . . .
F3B F 0.98947(8) 0.59224(5) 0.90999(9) 0.0338(3) Uani 1 1 d . . . . .
F4B F 1.12361(8) 0.54741(6) 1.06985(8) 0.0393(3) Uani 1 1 d . . . . .
F5B F 1.19326(7) 0.42661(6) 1.06910(8) 0.0353(3) Uani 1 1 d . . . . .
F6B F 1.13388(7) 0.35508(5) 0.91162(8) 0.0262(3) Uani 1 1 d . . . . .
C1C C 0.92530(12) 0.41745(9) 0.62997(13) 0.0187(4) Uani 1 1 d . . . . .
C2C C 0.94855(12) 0.47372(9) 0.59590(14) 0.0215(4) Uani 1 1 d . . . . .
C3C C 0.89779(13) 0.50400(9) 0.51149(14) 0.0242(5) Uani 1 1 d . . . . .
C4C C 0.81955(13) 0.47641(10) 0.45257(14) 0.0272(5) Uani 1 1 d . . . . .
C5C C 0.79364(12) 0.42028(10) 0.48134(14) 0.0241(5) Uani 1 1 d . . . . .
C6C C 0.84572(12) 0.39261(9) 0.56781(14) 0.0199(4) Uani 1 1 d . . . . .
F2C F 1.02648(7) 0.50231(5) 0.64905(7) 0.0265(3) Uani 1 1 d . . . . .
F3C F 0.92447(8) 0.55980(6) 0.48598(8) 0.0338(3) Uani 1 1 d . . . . .
F4C F 0.76945(8) 0.50357(6) 0.36838(8) 0.0413(3) Uani 1 1 d . . . . .
F5C F 0.71695(7) 0.39218(6) 0.42430(8) 0.0346(3) Uani 1 1 d . . . . .
F6C F 0.81283(7) 0.33711(5) 0.58849(8) 0.0248(3) Uani 1 1 d . . . . .
C1D C 1.07188(12) 0.35522(9) 0.70498(13) 0.0187(4) Uani 1 1 d . . . . .
C2D C 1.15487(12) 0.38068(9) 0.73373(13) 0.0206(4) Uani 1 1 d . . . . .
C3D C 1.21440(12) 0.35677(10) 0.70365(14) 0.0233(5) Uani 1 1 d . . . . .
C4D C 1.19208(13) 0.30627(10) 0.63975(14) 0.0265(5) Uani 1 1 d . . . . .
C5D C 1.11037(13) 0.27936(10) 0.60727(14) 0.0248(5) Uani 1 1 d . . . . .
C6D C 1.05359(12) 0.30432(9) 0.63988(13) 0.0210(4) Uani 1 1 d . . . . .
F2D F 1.18314(7) 0.43225(5) 0.79429(8) 0.0262(3) Uani 1 1 d . . . . .
F3D F 1.29482(7) 0.38347(6) 0.73661(8) 0.0314(3) Uani 1 1 d . . . . .
F4D F 1.24926(8) 0.28324(6) 0.60891(9) 0.0386(3) Uani 1 1 d . . . . .
F5D F 1.08734(8) 0.22946(6) 0.54494(8) 0.0362(3) Uani 1 1 d . . . . .
F6D F 0.97392(7) 0.27583(5) 0.60451(8) 0.0265(3) Uani 1 1 d . . . . .
C1T C 0.5419(7) 0.2122(5) 0.7116(9) 0.035(2) Uani 0.610(8) 1 d D . P A 1
C2T C 0.4693(10) 0.2533(10) 0.6568(13) 0.032(3) Uani 0.610(8) 1 d D . P A 1
H2T H 0.413892 0.245112 0.654838 0.038 Uiso 0.610(8) 1 calc R U P A 1
C3T C 0.4812(10) 0.3048(8) 0.6071(13) 0.046(3) Uani 0.610(8) 1 d D . P A 1
H3T H 0.434034 0.332839 0.570950 0.055 Uiso 0.610(8) 1 calc R U P A 1
C4T C 0.5634(9) 0.3158(7) 0.6100(13) 0.051(3) Uani 0.610(8) 1 d D . P A 1
H4T H 0.571575 0.351146 0.575230 0.061 Uiso 0.610(8) 1 calc R U P A 1
C5T C 0.6294(12) 0.2770(5) 0.6608(11) 0.051(4) Uani 0.610(8) 1 d D . P A 1
H5T H 0.684759 0.285496 0.662852 0.061 Uiso 0.610(8) 1 calc R U P A 1
C6T C 0.6193(10) 0.2246(6) 0.7109(10) 0.048(5) Uani 0.610(8) 1 d D . P A 1
H6T H 0.667418 0.196818 0.745277 0.057 Uiso 0.610(8) 1 calc R U P A 1
C7T C 0.5307(3) 0.1540(3) 0.7662(3) 0.0473(16) Uani 0.610(8) 1 d D . P A 1
H7T1 H 0.470814 0.152736 0.758700 0.071 Uiso 0.610(8) 1 calc R U P A 1
H7T2 H 0.543647 0.113174 0.741723 0.071 Uiso 0.610(8) 1 calc R U P A 1
H7T3 H 0.570480 0.158611 0.833277 0.071 Uiso 0.610(8) 1 calc R U P A 1
C1T' C 0.5637(18) 0.2949(11) 0.625(2) 0.066(7) Uani 0.390(8) 1 d D . P A 2
C2T' C 0.6294(13) 0.2483(9) 0.6811(16) 0.051(9) Uani 0.390(8) 1 d D . P A 2
H2T' H 0.686473 0.251965 0.685707 0.062 Uiso 0.390(8) 1 calc R U P A 2
C3T' C 0.6099(14) 0.1992(9) 0.7274(16) 0.054(6) Uani 0.390(8) 1 d D . P A 2
H3T' H 0.652754 0.168217 0.764420 0.065 Uiso 0.390(8) 1 calc R U P A 2
C4T' C 0.5248(14) 0.1952(10) 0.7191(16) 0.047(5) Uani 0.390(8) 1 d D . P A 2
H4T' H 0.509413 0.159978 0.748430 0.056 Uiso 0.390(8) 1 calc R U P A 2
C5T' C 0.466(2) 0.2395(18) 0.671(3) 0.042(5) Uani 0.390(8) 1 d D . P A 2
H5T' H 0.410640 0.237294 0.670494 0.050 Uiso 0.390(8) 1 calc R U P A 2
C6T' C 0.4843(15) 0.2893(12) 0.623(2) 0.042(5) Uani 0.390(8) 1 d D . P A 2
H6T' H 0.440102 0.319773 0.586870 0.050 Uiso 0.390(8) 1 calc R U P A 2
C7T' C 0.5911(8) 0.3506(5) 0.5782(7) 0.088(4) Uani 0.390(8) 1 d D . P A 2
H7T4 H 0.651618 0.344230 0.589689 0.133 Uiso 0.390(8) 1 calc R U P A 2
H7T5 H 0.553903 0.350279 0.510006 0.133 Uiso 0.390(8) 1 calc R U P A 2
H7T6 H 0.585171 0.392843 0.604764 0.133 Uiso 0.390(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O1 1.333(3) . ?
B1 N4 1.451(3) . ?
B1 N1 1.460(3) . ?
O1 C21 1.451(2) . ?
N1 N2 1.334(2) . ?
N1 C2 1.437(2) . ?
N2 C1 1.339(2) . ?
N3 N4 1.319(2) . ?
N3 C1 1.339(2) . ?
N4 C8 1.429(2) . ?
C1 C14 1.479(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.392(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.95(2) . ?
C4 C5 1.393(3) . ?
C4 H4 0.99(2) . ?
C5 C6 1.396(3) . ?
C5 C20 1.501(3) . ?
C6 C7 1.377(3) . ?
C6 H6 0.98(2) . ?
C7 H7 0.96(2) . ?
C8 C13 1.395(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.390(3) . ?
C9 C21 1.501(3) . ?
C10 C11 1.382(3) . ?
C10 H10 0.95(2) . ?
C11 C12 1.387(3) . ?
C11 H11 0.98(2) . ?
C12 C13 1.379(3) . ?
C12 H12 0.98(2) . ?
C13 H13 0.95(2) . ?
C14 C15 1.394(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.95(2) . ?
C16 C17 1.383(3) . ?
C16 H16 0.96(2) . ?
C17 C18 1.385(3) . ?
C17 H17 0.97(2) . ?
C18 C19 1.388(3) . ?
C18 H18 0.97(2) . ?
C19 H19 0.99(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C21 H21A 1.03(2) . ?
C21 H21B 1.01(2) . ?
B2 C1C 1.652(3) . ?
B2 C1B 1.654(3) . ?
B2 C1D 1.658(3) . ?
B2 C1A 1.663(3) . ?
C1A C6A 1.386(3) . ?
C1A C2A 1.394(3) . ?
C2A F2A 1.353(2) . ?
C2A C3A 1.374(3) . ?
C3A F3A 1.357(2) . ?
C3A C4A 1.374(3) . ?
C4A F4A 1.350(2) . ?
C4A C5A 1.370(3) . ?
C5A F5A 1.344(2) . ?
C5A C6A 1.387(3) . ?
C6A F6A 1.358(2) . ?
C1B C2B 1.388(3) . ?
C1B C6B 1.393(3) . ?
C2B F2B 1.353(2) . ?
C2B C3B 1.382(3) . ?
C3B F3B 1.351(2) . ?
C3B C4B 1.369(3) . ?
C4B F4B 1.349(2) . ?
C4B C5B 1.374(3) . ?
C5B F5B 1.353(2) . ?
C5B C6B 1.377(3) . ?
C6B F6B 1.356(2) . ?
C1C C6C 1.382(3) . ?
C1C C2C 1.393(3) . ?
C2C F2C 1.359(2) . ?
C2C C3C 1.376(3) . ?
C3C F3C 1.348(2) . ?
C3C C4C 1.374(3) . ?
C4C F4C 1.344(2) . ?
C4C C5C 1.371(3) . ?
C5C F5C 1.353(2) . ?
C5C C6C 1.380(3) . ?
C6C F6C 1.363(2) . ?
C1D C2D 1.390(3) . ?
C1D C6D 1.392(3) . ?
C2D F2D 1.357(2) . ?
C2D C3D 1.384(3) . ?
C3D F3D 1.356(2) . ?
C3D C4D 1.370(3) . ?
C4D F4D 1.350(2) . ?
C4D C5D 1.377(3) . ?
C5D F5D 1.345(2) . ?
C5D C6D 1.377(3) . ?
C6D F6D 1.359(2) . ?
C1T C6T 1.35(2) . ?
C1T C2T 1.434(15) . ?
C1T C7T 1.521(10) . ?
C2T C3T 1.372(9) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.406(17) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.323(19) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.380(17) . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C7T H7T1 0.9800 . ?
C7T H7T2 0.9800 . ?
C7T H7T3 0.9800 . ?
C1T' C6T' 1.35(3) . ?
C1T' C2T' 1.44(2) . ?
C1T' C7T' 1.533(15) . ?
C2T' C3T' 1.360(17) . ?
C2T' H2T' 0.9500 . ?
C3T' C4T' 1.41(3) . ?
C3T' H3T' 0.9500 . ?
C4T' C5T' 1.31(3) . ?
C4T' H4T' 0.9500 . ?
C5T' C6T' 1.382(18) . ?
C5T' H5T' 0.9500 . ?
C6T' H6T' 0.9500 . ?
C7T' H7T4 0.9800 . ?
C7T' H7T5 0.9800 . ?
C7T' H7T6 0.9800 . ?

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
O1 B1 N4 122.41(19) . . ?
O1 B1 N1 124.44(18) . . ?
N4 B1 N1 113.09(17) . . ?
B1 O1 C21 122.06(16) . . ?
N2 N1 C2 114.21(15) . . ?
N2 N1 B1 121.11(16) . . ?
C2 N1 B1 124.45(16) . . ?
N1 N2 C1 118.59(16) . . ?
N4 N3 C1 116.64(16) . . ?
N3 N4 C8 116.39(15) . . ?
N3 N4 B1 123.98(16) . . ?
C8 N4 B1 119.47(16) . . ?
N3 C1 N2 126.37(17) . . ?
N3 C1 C14 115.86(17) . . ?
N2 C1 C14 117.71(17) . . ?
C3 C2 C7 120.12(19) . . ?
C3 C2 N1 119.98(17) . . ?
C7 C2 N1 119.90(17) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 121.4(13) . . ?
C2 C3 H3 119.3(13) . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 H4 117.5(13) . . ?
C5 C4 H4 120.9(12) . . ?
C4 C5 C6 117.79(19) . . ?
C4 C5 C20 121.2(2) . . ?
C6 C5 C20 121.0(2) . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.2(13) . . ?
C5 C6 H6 119.2(13) . . ?
C6 C7 C2 119.6(2) . . ?
C6 C7 H7 120.9(12) . . ?
C2 C7 H7 119.5(12) . . ?
C13 C8 C9 122.12(18) . . ?
C13 C8 N4 120.44(17) . . ?
C9 C8 N4 117.39(17) . . ?
C10 C9 C8 117.73(18) . . ?
C10 C9 C21 118.81(18) . . ?
C8 C9 C21 123.46(18) . . ?
C11 C10 C9 120.65(19) . . ?
C11 C10 H10 121.2(12) . . ?
C9 C10 H10 118.2(12) . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 121.0(11) . . ?
C12 C11 H11 118.3(11) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 118.8(12) . . ?
C11 C12 H12 121.1(12) . . ?
C12 C13 C8 118.7(2) . . ?
C12 C13 H13 121.7(12) . . ?
C8 C13 H13 119.6(13) . . ?
C15 C14 C19 119.31(19) . . ?
C15 C14 C1 120.94(18) . . ?
C19 C14 C1 119.73(18) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 121.9(13) . . ?
C14 C15 H15 117.8(13) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.8(12) . . ?
C15 C16 H16 119.9(12) . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 119.1(12) . . ?
C18 C17 H17 120.9(12) . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 120.2(12) . . ?
C19 C18 H18 119.5(12) . . ?
C18 C19 C14 119.9(2) . . ?
C18 C19 H19 120.0(12) . . ?
C14 C19 H19 120.0(12) . . ?
C5 C20 H20A 109.5 . . ?
C5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C20 H20D 109.5 . . ?
H20A C20 H20D 141.1 . . ?
H20B C20 H20D 56.3 . . ?
H20C C20 H20D 56.3 . . ?
C5 C20 H20E 109.5 . . ?
H20A C20 H20E 56.3 . . ?
H20B C20 H20E 141.1 . . ?
H20C C20 H20E 56.3 . . ?
H20D C20 H20E 109.5 . . ?
C5 C20 H20F 109.5 . . ?
H20A C20 H20F 56.3 . . ?
H20B C20 H20F 56.3 . . ?
H20C C20 H20F 141.1 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
O1 C21 C9 113.98(16) . . ?
O1 C21 H21A 106.0(12) . . ?
C9 C21 H21A 111.3(12) . . ?
O1 C21 H21B 104.8(12) . . ?
C9 C21 H21B 109.5(12) . . ?
H21A C21 H21B 111.1(17) . . ?
C1C B2 C1B 114.38(16) . . ?
C1C B2 C1D 103.06(15) . . ?
C1B B2 C1D 112.86(16) . . ?
C1C B2 C1A 112.42(16) . . ?
C1B B2 C1A 99.65(15) . . ?
C1D B2 C1A 115.00(16) . . ?
C6A C1A C2A 112.93(17) . . ?
C6A C1A B2 127.86(17) . . ?
C2A C1A B2 118.54(16) . . ?
F2A C2A C3A 116.17(17) . . ?
F2A C2A C1A 119.40(16) . . ?
C3A C2A C1A 124.43(18) . . ?
F3A C3A C2A 120.61(18) . . ?
F3A C3A C4A 119.54(17) . . ?
C2A C3A C4A 119.85(18) . . ?
F4A C4A C5A 120.92(18) . . ?
F4A C4A C3A 120.26(18) . . ?
C5A C4A C3A 118.83(18) . . ?
F5A C5A C4A 120.13(17) . . ?
F5A C5A C6A 120.43(17) . . ?
C4A C5A C6A 119.44(18) . . ?
F6A C6A C1A 120.58(16) . . ?
F6A C6A C5A 114.92(17) . . ?
C1A C6A C5A 124.49(18) . . ?
C2B C1B C6B 113.09(17) . . ?
C2B C1B B2 127.55(17) . . ?
C6B C1B B2 118.91(17) . . ?
F2B C2B C3B 115.00(17) . . ?
F2B C2B C1B 120.95(17) . . ?
C3B C2B C1B 124.05(19) . . ?
F3B C3B C4B 119.53(18) . . ?
F3B C3B C2B 120.63(19) . . ?
C4B C3B C2B 119.83(18) . . ?
F4B C4B C3B 120.56(19) . . ?
F4B C4B C5B 120.33(19) . . ?
C3B C4B C5B 119.10(18) . . ?
F5B C5B C4B 120.08(18) . . ?
F5B C5B C6B 120.70(19) . . ?
C4B C5B C6B 119.22(19) . . ?
F6B C6B C5B 115.98(17) . . ?
F6B C6B C1B 119.35(17) . . ?
C5B C6B C1B 124.67(19) . . ?
C6C C1C C2C 112.78(17) . . ?
C6C C1C B2 126.99(17) . . ?
C2C C1C B2 120.02(17) . . ?
F2C C2C C3C 116.18(17) . . ?
F2C C2C C1C 118.91(17) . . ?
C3C C2C C1C 124.91(18) . . ?
F3C C3C C4C 120.03(18) . . ?
F3C C3C C2C 120.68(18) . . ?
C4C C3C C2C 119.29(18) . . ?
F4C C4C C5C 120.51(19) . . ?
F4C C4C C3C 120.93(18) . . ?
C5C C4C C3C 118.56(18) . . ?
F5C C5C C4C 119.54(18) . . ?
F5C C5C C6C 120.38(17) . . ?
C4C C5C C6C 120.07(18) . . ?
F6C C6C C5C 114.55(16) . . ?
F6C C6C C1C 121.13(17) . . ?
C5C C6C C1C 124.32(18) . . ?
C2D C1D C6D 112.82(17) . . ?
C2D C1D B2 127.08(17) . . ?
C6D C1D B2 119.71(16) . . ?
F2D C2D C3D 114.84(17) . . ?
F2D C2D C1D 121.26(17) . . ?
C3D C2D C1D 123.90(18) . . ?
F3D C3D C4D 119.62(17) . . ?
F3D C3D C2D 120.28(18) . . ?
C4D C3D C2D 120.10(18) . . ?
F4D C4D C3D 120.55(18) . . ?
F4D C4D C5D 120.44(19) . . ?
C3D C4D C5D 119.01(18) . . ?
F5D C5D C4D 119.94(17) . . ?
F5D C5D C6D 121.20(18) . . ?
C4D C5D C6D 118.85(19) . . ?
F6D C6D C5D 115.81(17) . . ?
F6D C6D C1D 118.91(16) . . ?
C5D C6D C1D 125.29(18) . . ?
C6T C1T C2T 118.7(10) . . ?
C6T C1T C7T 120.9(9) . . ?
C2T C1T C7T 120.3(10) . . ?
C3T C2T C1T 118.9(11) . . ?
C3T C2T H2T 120.5 . . ?
C1T C2T H2T 120.5 . . ?
C2T C3T C4T 119.8(11) . . ?
C2T C3T H3T 120.1 . . ?
C4T C3T H3T 120.1 . . ?
C5T C4T C3T 120.3(13) . . ?
C5T C4T H4T 119.9 . . ?
C3T C4T H4T 119.9 . . ?
C4T C5T C6T 121.3(17) . . ?
C4T C5T H5T 119.3 . . ?
C6T C5T H5T 119.3 . . ?
C1T C6T C5T 120.9(16) . . ?
C1T C6T H6T 119.5 . . ?
C5T C6T H6T 119.5 . . ?
C1T C7T H7T1 109.5 . . ?
C1T C7T H7T2 109.5 . . ?
H7T1 C7T H7T2 109.5 . . ?
C1T C7T H7T3 109.5 . . ?
H7T1 C7T H7T3 109.5 . . ?
H7T2 C7T H7T3 109.5 . . ?
C6T' C1T' C2T' 118.2(16) . . ?
C6T' C1T' C7T' 124(2) . . ?
C2T' C1T' C7T' 117.3(17) . . ?
C3T' C2T' C1T' 120.1(18) . . ?
C3T' C2T' H2T' 120.0 . . ?
C1T' C2T' H2T' 120.0 . . ?
C2T' C3T' C4T' 118.5(18) . . ?
C2T' C3T' H3T' 120.8 . . ?
C4T' C3T' H3T' 120.8 . . ?
C5T' C4T' C3T' 121.0(17) . . ?
C5T' C4T' H4T' 119.5 . . ?
C3T' C4T' H4T' 119.5 . . ?
C4T' C5T' C6T' 122(2) . . ?
C4T' C5T' H5T' 119.2 . . ?
C6T' C5T' H5T' 119.2 . . ?
C1T' C6T' C5T' 120.5(18) . . ?
C1T' C6T' H6T' 119.7 . . ?
C5T' C6T' H6T' 119.7 . . ?
C1T' C7T' H7T4 109.5 . . ?
C1T' C7T' H7T5 109.5 . . ?
H7T4 C7T' H7T5 109.5 . . ?
C1T' C7T' H7T6 109.5 . . ?
H7T4 C7T' H7T6 109.5 . . ?
H7T5 C7T' H7T6 109.5 . . ?

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
N4 B1 O1 C21 -2.0(3) . . . . ?
N1 B1 O1 C21 -179.00(18) . . . . ?
O1 B1 N1 N2 -177.88(17) . . . . ?
N4 B1 N1 N2 4.8(2) . . . . ?
O1 B1 N1 C2 8.0(3) . . . . ?
N4 B1 N1 C2 -169.28(16) . . . . ?
C2 N1 N2 C1 172.92(16) . . . . ?
B1 N1 N2 C1 -1.8(2) . . . . ?
C1 N3 N4 C8 -173.85(16) . . . . ?
C1 N3 N4 B1 1.4(3) . . . . ?
O1 B1 N4 N3 177.92(17) . . . . ?
N1 B1 N4 N3 -4.7(3) . . . . ?
O1 B1 N4 C8 -7.0(3) . . . . ?
N1 B1 N4 C8 170.37(16) . . . . ?
N4 N3 C1 N2 2.4(3) . . . . ?
N4 N3 C1 C14 179.54(16) . . . . ?
N1 N2 C1 N3 -2.2(3) . . . . ?
N1 N2 C1 C14 -179.29(16) . . . . ?
N2 N1 C2 C3 160.11(17) . . . . ?
B1 N1 C2 C3 -25.4(3) . . . . ?
N2 N1 C2 C7 -21.1(2) . . . . ?
B1 N1 C2 C7 153.43(19) . . . . ?
C7 C2 C3 C4 -1.6(3) . . . . ?
N1 C2 C3 C4 177.25(18) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C3 C4 C5 C20 -179.2(2) . . . . ?
C4 C5 C6 C7 -1.5(3) . . . . ?
C20 C5 C6 C7 179.7(2) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C3 C2 C7 C6 2.0(3) . . . . ?
N1 C2 C7 C6 -176.80(18) . . . . ?
N3 N4 C8 C13 4.1(3) . . . . ?
B1 N4 C8 C13 -171.35(18) . . . . ?
N3 N4 C8 C9 -178.38(16) . . . . ?
B1 N4 C8 C9 6.1(3) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
N4 C8 C9 C10 -177.33(17) . . . . ?
C13 C8 C9 C21 -179.57(19) . . . . ?
N4 C8 C9 C21 3.0(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C21 C9 C10 C11 -179.66(19) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C9 C8 C13 C12 -0.5(3) . . . . ?
N4 C8 C13 C12 176.90(18) . . . . ?
N3 C1 C14 C15 -178.23(18) . . . . ?
N2 C1 C14 C15 -0.9(3) . . . . ?
N3 C1 C14 C19 0.3(3) . . . . ?
N2 C1 C14 C19 177.67(17) . . . . ?
C19 C14 C15 C16 -0.7(3) . . . . ?
C1 C14 C15 C16 177.83(19) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 -1.3(3) . . . . ?
C17 C18 C19 C14 0.8(3) . . . . ?
C15 C14 C19 C18 0.2(3) . . . . ?
C1 C14 C19 C18 -178.33(18) . . . . ?
B1 O1 C21 C9 10.3(3) . . . . ?
C10 C9 C21 O1 169.31(17) . . . . ?
C8 C9 C21 O1 -11.0(3) . . . . ?
C1C B2 C1A C6A 133.72(19) . . . . ?
C1B B2 C1A C6A -104.7(2) . . . . ?
C1D B2 C1A C6A 16.2(3) . . . . ?
C1C B2 C1A C2A -56.4(2) . . . . ?
C1B B2 C1A C2A 65.2(2) . . . . ?
C1D B2 C1A C2A -173.89(16) . . . . ?
C6A C1A C2A F2A -179.40(16) . . . . ?
B2 C1A C2A F2A 9.2(3) . . . . ?
C6A C1A C2A C3A 0.6(3) . . . . ?
B2 C1A C2A C3A -170.73(18) . . . . ?
F2A C2A C3A F3A -1.4(3) . . . . ?
C1A C2A C3A F3A 178.60(17) . . . . ?
F2A C2A C3A C4A 178.63(17) . . . . ?
C1A C2A C3A C4A -1.4(3) . . . . ?
F3A C3A C4A F4A 1.2(3) . . . . ?
C2A C3A C4A F4A -178.76(17) . . . . ?
F3A C3A C4A C5A -178.51(17) . . . . ?
C2A C3A C4A C5A 1.5(3) . . . . ?
F4A C4A C5A F5A -0.7(3) . . . . ?
C3A C4A C5A F5A 179.04(18) . . . . ?
F4A C4A C5A C6A 179.33(17) . . . . ?
C3A C4A C5A C6A -0.9(3) . . . . ?
C2A C1A C6A F6A -179.39(16) . . . . ?
B2 C1A C6A F6A -9.0(3) . . . . ?
C2A C1A C6A C5A 0.0(3) . . . . ?
B2 C1A C6A C5A 170.35(18) . . . . ?
F5A C5A C6A F6A -0.4(3) . . . . ?
C4A C5A C6A F6A 179.59(17) . . . . ?
F5A C5A C6A C1A -179.77(17) . . . . ?
C4A C5A C6A C1A 0.2(3) . . . . ?
C1C B2 C1B C2B 16.0(3) . . . . ?
C1D B2 C1B C2B 133.36(19) . . . . ?
C1A B2 C1B C2B -104.2(2) . . . . ?
C1C B2 C1B C6B -172.42(16) . . . . ?
C1D B2 C1B C6B -55.0(2) . . . . ?
C1A B2 C1B C6B 67.5(2) . . . . ?
C6B C1B C2B F2B -177.95(16) . . . . ?
B2 C1B C2B F2B -5.9(3) . . . . ?
C6B C1B C2B C3B 1.5(3) . . . . ?
B2 C1B C2B C3B 173.49(18) . . . . ?
F2B C2B C3B F3B 0.4(3) . . . . ?
C1B C2B C3B F3B -179.01(17) . . . . ?
F2B C2B C3B C4B 179.80(17) . . . . ?
C1B C2B C3B C4B 0.4(3) . . . . ?
F3B C3B C4B F4B -1.2(3) . . . . ?
C2B C3B C4B F4B 179.38(17) . . . . ?
F3B C3B C4B C5B 177.53(17) . . . . ?
C2B C3B C4B C5B -1.9(3) . . . . ?
F4B C4B C5B F5B 0.6(3) . . . . ?
C3B C4B C5B F5B -178.18(17) . . . . ?
F4B C4B C5B C6B -179.83(17) . . . . ?
C3B C4B C5B C6B 1.4(3) . . . . ?
F5B C5B C6B F6B 0.5(3) . . . . ?
C4B C5B C6B F6B -179.09(16) . . . . ?
F5B C5B C6B C1B -179.84(17) . . . . ?
C4B C5B C6B C1B 0.6(3) . . . . ?
C2B C1B C6B F6B 177.72(16) . . . . ?
B2 C1B C6B F6B 4.9(3) . . . . ?
C2B C1B C6B C5B -1.9(3) . . . . ?
B2 C1B C6B C5B -174.73(18) . . . . ?
C1B B2 C1C C6C -131.41(19) . . . . ?
C1D B2 C1C C6C 105.7(2) . . . . ?
C1A B2 C1C C6C -18.7(3) . . . . ?
C1B B2 C1C C2C 54.2(2) . . . . ?
C1D B2 C1C C2C -68.6(2) . . . . ?
C1A B2 C1C C2C 166.96(16) . . . . ?
C6C C1C C2C F2C -178.34(16) . . . . ?
B2 C1C C2C F2C -3.2(3) . . . . ?
C6C C1C C2C C3C 2.4(3) . . . . ?
B2 C1C C2C C3C 177.51(18) . . . . ?
F2C C2C C3C F3C -1.7(3) . . . . ?
C1C C2C C3C F3C 177.53(17) . . . . ?
F2C C2C C3C C4C 177.62(17) . . . . ?
C1C C2C C3C C4C -3.1(3) . . . . ?
F3C C3C C4C F4C 1.3(3) . . . . ?
C2C C3C C4C F4C -178.05(18) . . . . ?
F3C C3C C4C C5C -178.89(18) . . . . ?
C2C C3C C4C C5C 1.7(3) . . . . ?
F4C C4C C5C F5C 0.0(3) . . . . ?
C3C C4C C5C F5C -179.80(18) . . . . ?
F4C C4C C5C C6C 179.75(18) . . . . ?
C3C C4C C5C C6C 0.0(3) . . . . ?
F5C C5C C6C F6C -0.4(3) . . . . ?
C4C C5C C6C F6C 179.83(17) . . . . ?
F5C C5C C6C C1C 179.21(17) . . . . ?
C4C C5C C6C C1C -0.6(3) . . . . ?
C2C C1C C6C F6C 179.04(16) . . . . ?
B2 C1C C6C F6C 4.4(3) . . . . ?
C2C C1C C6C C5C -0.6(3) . . . . ?
B2 C1C C6C C5C -175.24(19) . . . . ?
C1C B2 C1D C2D 106.9(2) . . . . ?
C1B B2 C1D C2D -17.0(3) . . . . ?
C1A B2 C1D C2D -130.4(2) . . . . ?
C1C B2 C1D C6D -65.5(2) . . . . ?
C1B B2 C1D C6D 170.62(16) . . . . ?
C1A B2 C1D C6D 57.2(2) . . . . ?
C6D C1D C2D F2D 177.49(16) . . . . ?
B2 C1D C2D F2D 4.7(3) . . . . ?
C6D C1D C2D C3D -2.1(3) . . . . ?
B2 C1D C2D C3D -174.89(18) . . . . ?
F2D C2D C3D F3D 1.8(3) . . . . ?
C1D C2D C3D F3D -178.59(17) . . . . ?
F2D C2D C3D C4D -177.67(17) . . . . ?
C1D C2D C3D C4D 1.9(3) . . . . ?
F3D C3D C4D F4D -0.5(3) . . . . ?
C2D C3D C4D F4D 179.02(17) . . . . ?
F3D C3D C4D C5D 179.63(17) . . . . ?
C2D C3D C4D C5D -0.9(3) . . . . ?
F4D C4D C5D F5D 0.5(3) . . . . ?
C3D C4D C5D F5D -179.60(17) . . . . ?
F4D C4D C5D C6D -179.66(17) . . . . ?
C3D C4D C5D C6D 0.2(3) . . . . ?
F5D C5D C6D F6D -0.6(3) . . . . ?
C4D C5D C6D F6D 179.57(17) . . . . ?
F5D C5D C6D C1D 179.25(17) . . . . ?
C4D C5D C6D C1D -0.6(3) . . . . ?
C2D C1D C6D F6D -178.74(16) . . . . ?
B2 C1D C6D F6D -5.3(3) . . . . ?
C2D C1D C6D C5D 1.4(3) . . . . ?
B2 C1D C6D C5D 174.83(18) . . . . ?
C6T C1T C2T C3T -1(2) . . . . ?
C7T C1T C2T C3T -178.9(9) . . . . ?
C1T C2T C3T C4T 0.7(19) . . . . ?
C2T C3T C4T C5T 0(2) . . . . ?
C3T C4T C5T C6T 1(3) . . . . ?
C2T C1T C6T C5T 2(2) . . . . ?
C7T C1T C6T C5T 179.5(14) . . . . ?
C4T C5T C6T C1T -2(3) . . . . ?
C6T' C1T' C2T' C3T' 2(5) . . . . ?
C7T' C1T' C2T' C3T' 178(3) . . . . ?
C1T' C2T' C3T' C4T' 0(4) . . . . ?
C2T' C3T' C4T' C5T' -3(4) . . . . ?
C3T' C4T' C5T' C6T' 4(5) . . . . ?
C2T' C1T' C6T' C5T' -1(4) . . . . ?
C7T' C1T' C6T' C5T' -176(3) . . . . ?
C4T' C5T' C6T' C1T' -2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O1 0.95(2) 2.23(2) 2.854(3) 122.2(16) .
C21 H21A F3A 1.03(2) 2.48(2) 3.312(3) 137.5(16) 2_656
C21 H21B F6C 1.01(2) 2.62(2) 3.437(3) 138.2(15) 3_666

_refine_diff_density_max         0.257
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.041


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
