# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_jtk155
_database_code_depnum_ccdc_archive 'CCDC 1475837'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Piperidine axle'
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H28 N2 O2, 2 (B F4)'
_chemical_formula_sum            'C21 H28 B2 F8 N2 O2'
_chemical_formula_weight         514.07

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'
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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8103(2)
_cell_length_b                   12.0335(4)
_cell_length_c                   15.7289(5)
_cell_angle_alpha                70.566(2)
_cell_angle_beta                 78.711(2)
_cell_angle_gamma                88.033(2)
_cell_volume                     1191.39(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    33312
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9210
_exptl_absorpt_correction_T_max  1.0622
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            26209
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.52
_reflns_number_total             5394
_reflns_number_gt                4096
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0861P)²+0.5626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5394
_refine_ls_number_parameters     389
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.061
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2505(3) 0.21724(19) -0.23810(14) 0.0424(5) Uani 1 1 d . . .
H1A H 1.1177 0.2436 -0.2523 0.051 Uiso 1 1 calc R . .
H1B H 1.2321 0.1371 -0.1919 0.051 Uiso 1 1 calc R . .
C2 C 1.3889(4) 0.2127(2) -0.32453(15) 0.0485(5) Uani 1 1 d . . .
H2A H 1.3274 0.1607 -0.3501 0.058 Uiso 1 1 calc R . .
H2B H 1.5170 0.1785 -0.3092 0.058 Uiso 1 1 calc R . .
C3 C 1.4301(4) 0.3342(2) -0.39617(14) 0.0490(5) Uani 1 1 d . . .
H3A H 1.3043 0.3662 -0.4160 0.059 Uiso 1 1 calc R . .
H3B H 1.5266 0.3294 -0.4507 0.059 Uiso 1 1 calc R . .
C4 C 1.5155(3) 0.4147(2) -0.35496(14) 0.0460(5) Uani 1 1 d . . .
H4A H 1.6463 0.3854 -0.3397 0.055 Uiso 1 1 calc R . .
H4B H 1.5386 0.4950 -0.4008 0.055 Uiso 1 1 calc R . .
C5 C 1.3759(3) 0.42040(17) -0.26915(14) 0.0396(5) Uani 1 1 d . . .
H5A H 1.4381 0.4713 -0.2429 0.047 Uiso 1 1 calc R . .
H5B H 1.2493 0.4560 -0.2853 0.047 Uiso 1 1 calc R . .
C6 C 1.1859(3) 0.30975(17) -0.11680(13) 0.0374(4) Uani 1 1 d . . .
H6A H 1.0499 0.3204 -0.1311 0.045 Uiso 1 1 calc R . .
H6B H 1.2230 0.3803 -0.1036 0.045 Uiso 1 1 calc R . .
C7 C 1.1839(3) 0.20149(16) -0.03262(12) 0.0321(4) Uani 1 1 d . . .
H7A H 1.1474 0.1303 -0.0451 0.039 Uiso 1 1 calc R . .
H7B H 1.3184 0.1913 -0.0166 0.039 Uiso 1 1 calc R . .
C8 C 1.0883(3) 0.28214(17) 0.09187(13) 0.0343(4) Uani 1 1 d . . .
H8 H 1.2189 0.3176 0.0752 0.041 Uiso 1 1 calc R . .
C9 C 0.9540(3) 0.29683(16) 0.16457(13) 0.0339(4) Uani 1 1 d . . .
H9 H 0.9909 0.3428 0.1981 0.041 Uiso 1 1 calc R . .
C10 C 0.7644(3) 0.24407(15) 0.18851(12) 0.0275(4) Uani 1 1 d . . .
C11 C 0.7111(3) 0.17994(16) 0.13729(13) 0.0315(4) Uani 1 1 d . . .
H11 H 0.5809 0.1442 0.1523 0.038 Uiso 1 1 calc R . .
C12 C 0.8496(3) 0.16890(17) 0.06447(13) 0.0325(4) Uani 1 1 d . . .
H12 H 0.8143 0.1265 0.0280 0.039 Uiso 1 1 calc R . .
C13 C 0.6264(3) 0.25536(15) 0.27181(12) 0.0287(4) Uani 1 1 d . . .
C14 C 0.3201(3) 0.18886(16) 0.37368(12) 0.0293(4) Uani 1 1 d . . .
C15 C 0.2093(3) 0.28778(16) 0.37020(13) 0.0298(4) Uani 1 1 d . . .
C16 C 0.0682(3) 0.28691(16) 0.44709(13) 0.0309(4) Uani 1 1 d . . .
C17 C 0.0438(3) 0.18616(17) 0.52531(13) 0.0322(4) Uani 1 1 d . . .
C18 C 0.1554(3) 0.08661(16) 0.52811(12) 0.0315(4) Uani 1 1 d . . .
C19 C 0.2959(3) 0.08853(16) 0.44996(13) 0.0313(4) Uani 1 1 d . . .
C20 C -0.0579(3) 0.39255(18) 0.44462(15) 0.0388(4) Uani 1 1 d . . .
H20A H -0.1485 0.3778 0.5042 0.058 Uiso 1 1 calc R . .
H20B H -0.1367 0.4070 0.3963 0.058 Uiso 1 1 calc R . .
H20C H 0.0291 0.4617 0.4317 0.058 Uiso 1 1 calc R . .
C21 C 0.1292(3) -0.02066(18) 0.61366(14) 0.0396(4) Uani 1 1 d . . .
H21A H 0.2215 -0.0810 0.6028 0.059 Uiso 1 1 calc R . .
H21B H -0.0090 -0.0519 0.6290 0.059 Uiso 1 1 calc R . .
H21C H 0.1583 0.0012 0.6647 0.059 Uiso 1 1 calc R . .
N1 N 1.3311(2) 0.29938(13) -0.19846(10) 0.0298(3) Uani 1 1 d . . .
N2 N 1.0348(2) 0.21768(13) 0.04450(10) 0.0294(3) Uani 1 1 d . . .
O1 O 0.6656(2) 0.31570(12) 0.31401(9) 0.0369(3) Uani 1 1 d . . .
O2 O 0.45972(18) 0.18701(11) 0.29421(9) 0.0318(3) Uani 1 1 d . . .
F5 F 0.4230(3) 0.64936(15) 0.07943(14) 0.0905(6) Uani 1 1 d . . .
F6 F 0.17978(19) 0.54974(11) 0.05514(9) 0.0491(3) Uani 1 1 d . . .
F7 F 0.4137(2) 0.44895(13) 0.13314(11) 0.0607(4) Uani 1 1 d . . .
F8 F 0.1837(3) 0.54747(16) 0.19841(10) 0.0744(5) Uani 1 1 d . . .
B2 B 0.3034(3) 0.5493(2) 0.11455(17) 0.0390(5) Uani 1 1 d . . .
H1 H 1.444(4) 0.269(2) -0.1783(18) 0.050(7) Uiso 1 1 d . . .
H15 H 0.220(3) 0.351(2) 0.3186(16) 0.038(6) Uiso 1 1 d . . .
H17 H -0.052(4) 0.185(2) 0.5765(18) 0.046(6) Uiso 1 1 d . . .
H19 H 0.373(3) 0.025(2) 0.4460(15) 0.036(5) Uiso 1 1 d . . .
F1A F 0.1806(12) 0.8655(8) 0.2425(4) 0.050(2) Uani 0.348(7) 1 d PDU A 1
F2A F 0.4516(10) 0.8994(8) 0.1298(6) 0.054(2) Uani 0.348(7) 1 d PDU A 1
F3A F 0.2659(18) 1.0263(8) 0.1832(10) 0.063(3) Uani 0.348(7) 1 d PDU A 1
F1B F 0.2066(13) 0.8361(7) 0.2318(4) 0.090(4) Uani 0.508(9) 1 d PDU A 2
F2B F 0.4427(10) 0.9066(9) 0.1080(5) 0.092(4) Uani 0.508(9) 1 d PDU A 2
F3B F 0.2899(13) 1.0427(5) 0.1588(6) 0.061(2) Uani 0.508(9) 1 d PDU A 2
F1C F 0.295(2) 0.8187(10) 0.175(2) 0.131(12) Uani 0.145(7) 1 d PD A 3
F2C F 0.429(2) 0.9973(17) 0.1121(12) 0.124(12) Uani 0.145(7) 1 d PD A 3
F3C F 0.165(3) 0.961(3) 0.2241(13) 0.167(17) Uani 0.145(7) 1 d PD A 3
F4 F 0.12861(19) 0.94517(11) 0.09528(8) 0.0463(3) Uani 1 1 d . A .
B1 B 0.2623(3) 0.93282(17) 0.15385(14) 0.0337(4) Uani 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.500(2) . ?
C1 C2 1.511(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.515(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.507(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.498(2) . ?
C6 C7 1.515(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.484(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.341(2) . ?
C8 C9 1.375(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 C13 1.499(2) . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 N2 1.344(2) . ?
C12 H12 0.9500 . ?
C13 O1 1.201(2) . ?
C13 O2 1.343(2) . ?
C14 C19 1.377(3) . ?
C14 C15 1.379(3) . ?
C14 O2 1.421(2) . ?
C15 C16 1.387(3) . ?
C15 H15 0.90(2) . ?
C16 C17 1.397(3) . ?
C16 C20 1.503(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.93(3) . ?
C18 C19 1.396(3) . ?
C18 C21 1.508(3) . ?
C19 H19 0.92(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N1 H1 0.91(3) . ?
F5 B2 1.366(3) . ?
F6 B2 1.374(3) . ?
F7 B2 1.377(3) . ?
F8 B2 1.402(3) . ?
F1A B1 1.373(5) . ?
F2A B1 1.357(5) . ?
F3A B1 1.353(6) . ?
F1B B1 1.379(5) . ?
F2B B1 1.381(5) . ?
F3B B1 1.372(5) . ?
F1C B1 1.322(9) . ?
F2C B1 1.322(9) . ?
F3C B1 1.311(10) . ?
F4 B1 1.388(2) . ?

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
N1 C1 C2 111.83(16) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 C3 111.5(2) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 108.98(17) . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C3 111.49(18) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 C4 111.14(17) . . ?
N1 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N1 C6 C7 111.57(15) . . ?
N1 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C6 108.28(14) . . ?
N2 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N2 C8 C9 119.97(16) . . ?
N2 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 119.42(17) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 119.57(16) . . ?
C9 C10 C13 118.00(15) . . ?
C11 C10 C13 122.39(15) . . ?
C12 C11 C10 118.90(16) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N2 C12 C11 120.38(16) . . ?
N2 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O1 C13 O2 125.10(16) . . ?
O1 C13 C10 123.31(16) . . ?
O2 C13 C10 111.55(14) . . ?
C19 C14 C15 122.93(17) . . ?
C19 C14 O2 117.78(16) . . ?
C15 C14 O2 119.23(16) . . ?
C14 C15 C16 118.71(17) . . ?
C14 C15 H15 121.9(14) . . ?
C16 C15 H15 119.3(14) . . ?
C15 C16 C17 118.93(17) . . ?
C15 C16 C20 119.89(17) . . ?
C17 C16 C20 121.17(17) . . ?
C18 C17 C16 122.00(17) . . ?
C18 C17 H17 119.1(15) . . ?
C16 C17 H17 118.9(15) . . ?
C17 C18 C19 118.39(17) . . ?
C17 C18 C21 121.26(17) . . ?
C19 C18 C21 120.33(17) . . ?
C14 C19 C18 119.02(17) . . ?
C14 C19 H19 117.6(14) . . ?
C18 C19 H19 123.4(14) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 N1 C1 111.29(15) . . ?
C6 N1 C5 108.81(15) . . ?
C1 N1 C5 110.89(15) . . ?
C6 N1 H1 106.9(16) . . ?
C1 N1 H1 108.6(16) . . ?
C5 N1 H1 110.3(16) . . ?
C8 N2 C12 121.71(15) . . ?
C8 N2 C7 118.83(15) . . ?
C12 N2 C7 119.45(15) . . ?
C13 O2 C14 116.28(13) . . ?
F5 B2 F6 109.66(19) . . ?
F5 B2 F7 111.9(2) . . ?
F6 B2 F7 111.26(18) . . ?
F5 B2 F8 109.0(2) . . ?
F6 B2 F8 108.31(18) . . ?
F7 B2 F8 106.60(18) . . ?
F3C B1 F1C 112.8(8) . . ?
F3C B1 F2C 113.1(7) . . ?
F1C B1 F2C 111.9(7) . . ?
F3C B1 F3A 44.9(13) . . ?
F1C B1 F3A 143.8(12) . . ?
F2C B1 F3A 69.9(11) . . ?
F3C B1 F2A 134.5(12) . . ?
F1C B1 F2A 62.0(10) . . ?
F2C B1 F2A 49.9(11) . . ?
F3A B1 F2A 110.2(6) . . ?
F3C B1 F3B 59.9(12) . . ?
F1C B1 F3B 153.4(9) . . ?
F2C B1 F3B 57.7(11) . . ?
F3A B1 F3B 15.8(8) . . ?
F2A B1 F3B 103.5(7) . . ?
F3C B1 F1A 47.9(13) . . ?
F1C B1 F1A 65.0(13) . . ?
F2C B1 F1A 135.9(8) . . ?
F3A B1 F1A 88.4(7) . . ?
F2A B1 F1A 110.0(5) . . ?
F3B B1 F1A 104.2(6) . . ?
F3C B1 F1B 67.0(11) . . ?
F1C B1 F1B 45.9(11) . . ?
F2C B1 F1B 135.6(8) . . ?
F3A B1 F1B 106.0(8) . . ?
F2A B1 F1B 96.5(6) . . ?
F3B B1 F1B 121.6(6) . . ?
F1A B1 F1B 19.1(7) . . ?
F3C B1 F2B 147.9(11) . . ?
F1C B1 F2B 65.8(9) . . ?
F2C B1 F2B 48.7(10) . . ?
F3A B1 F2B 116.1(8) . . ?
F2A B1 F2B 14.3(7) . . ?
F3B B1 F2B 106.0(4) . . ?
F1A B1 F2B 121.8(6) . . ?
F1B B1 F2B 106.1(4) . . ?
F3C B1 F4 106.1(11) . . ?
F1C B1 F4 100.2(9) . . ?
F2C B1 F4 112.0(7) . . ?
F3A B1 F4 112.7(6) . . ?
F2A B1 F4 119.4(5) . . ?
F3B B1 F4 106.4(4) . . ?
F1A B1 F4 111.8(4) . . ?
F1B B1 F4 110.1(3) . . ?
F2B B1 F4 105.6(4) . . ?

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
N1 C1 C2 C3 -56.3(2) . . . . ?
C1 C2 C3 C4 56.5(2) . . . . ?
C2 C3 C4 C5 -57.2(3) . . . . ?
C3 C4 C5 N1 57.1(2) . . . . ?
N1 C6 C7 N2 -179.09(15) . . . . ?
N2 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C8 C9 C10 C13 176.11(17) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C13 C10 C11 C12 -176.80(16) . . . . ?
C10 C11 C12 N2 1.2(3) . . . . ?
C9 C10 C13 O1 6.5(3) . . . . ?
C11 C10 C13 O1 -175.76(18) . . . . ?
C9 C10 C13 O2 -171.41(16) . . . . ?
C11 C10 C13 O2 6.4(2) . . . . ?
C19 C14 C15 C16 0.6(3) . . . . ?
O2 C14 C15 C16 177.65(15) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C14 C15 C16 C20 -178.70(16) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C20 C16 C17 C18 178.36(17) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C16 C17 C18 C21 179.04(17) . . . . ?
C15 C14 C19 C18 -1.0(3) . . . . ?
O2 C14 C19 C18 -178.11(15) . . . . ?
C17 C18 C19 C14 0.6(3) . . . . ?
C21 C18 C19 C14 -178.32(17) . . . . ?
C7 C6 N1 C1 75.5(2) . . . . ?
C7 C6 N1 C5 -161.99(16) . . . . ?
C2 C1 N1 C6 175.92(17) . . . . ?
C2 C1 N1 C5 54.6(2) . . . . ?
C4 C5 N1 C6 -177.66(16) . . . . ?
C4 C5 N1 C1 -54.9(2) . . . . ?
C9 C8 N2 C12 1.9(3) . . . . ?
C9 C8 N2 C7 -178.92(17) . . . . ?
C11 C12 N2 C8 -2.7(3) . . . . ?
C11 C12 N2 C7 178.11(16) . . . . ?
C6 C7 N2 C8 -81.8(2) . . . . ?
C6 C7 N2 C12 97.4(2) . . . . ?
O1 C13 O2 C14 0.8(3) . . . . ?
C10 C13 O2 C14 178.61(14) . . . . ?
C19 C14 O2 C13 -110.95(18) . . . . ?
C15 C14 O2 C13 71.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.050
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method nitromethane
_chemical_properties_physical    Heat-sensitive
