# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_bo4545
_database_code_depnum_ccdc_archive 'CCDC 1523665'
_audit_update_record             
;
2016-12-20 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H36 B10 N4'
_chemical_formula_weight         368.57

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   14.185(2)
_cell_length_b                   10.6148(16)
_cell_length_c                   30.936(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4658.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    17673
_cell_measurement_theta_min      2.023
_cell_measurement_theta_max      31.492

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            37153
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         28.70
_reflns_number_total             5980
_reflns_number_gt                5594
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2sigma(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)+(0.0869P)²+1.9860P] 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         5980
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1602
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.26719(8) 0.46058(11) 0.49987(4) 0.0286(3) Uani 1 1 d . . .
N2 N 0.26235(8) 0.57247(11) 0.44173(4) 0.0291(3) Uani 1 1 d . . .
N3 N 0.39490(8) 0.16788(11) 0.65944(4) 0.0279(3) Uani 1 1 d . A .
N4 N 0.41045(9) 0.28381(11) 0.71631(4) 0.0314(3) Uani 1 1 d . . .
B1 B 0.37322(10) 0.66286(14) 0.58327(5) 0.0263(3) Uani 1 1 d . . .
B2 B 0.46674(10) 0.55312(14) 0.59926(5) 0.0255(3) Uani 1 1 d . . .
B3 B 0.55145(10) 0.68300(14) 0.60032(5) 0.0263(3) Uani 1 1 d . . .
B4 B 0.45764(11) 0.79310(14) 0.58429(5) 0.0267(3) Uani 1 1 d . . .
B5 B 0.37914(10) 0.60556(14) 0.63841(5) 0.0273(3) Uani 1 1 d . . .
B6 B 0.50573(11) 0.61857(14) 0.65046(5) 0.0272(3) Uani 1 1 d . . .
B7 B 0.49973(11) 0.78949(14) 0.63976(5) 0.0285(3) Uani 1 1 d . . .
B8 B 0.37308(11) 0.77470(14) 0.62789(5) 0.0270(3) Uani 1 1 d . . .
B9 B 0.47838(11) 0.65640(15) 0.55739(5) 0.0284(3) Uani 1 1 d . . .
B10 B 0.42319(12) 0.71444(15) 0.67350(5) 0.0299(3) Uani 1 1 d . . .
C1 C 0.17601(11) 0.50199(16) 0.49526(5) 0.0375(3) Uani 1 1 d . . .
H1 H 0.1248 0.4844 0.5141 0.045 Uiso 1 1 calc R . .
C2 C 0.17289(10) 0.57244(16) 0.45893(5) 0.0376(3) Uani 1 1 d . . .
H2 H 0.1192 0.6141 0.4474 0.045 Uiso 1 1 calc R . .
C3 C 0.31826(10) 0.50522(12) 0.46740(4) 0.0279(3) Uani 1 1 d . . .
H3 H 0.3838 0.4915 0.4632 0.033 Uiso 1 1 calc R . .
C4 C 0.30238(12) 0.37797(14) 0.53416(5) 0.0380(3) Uani 1 1 d . . .
H4A H 0.3714 0.3764 0.5334 0.046 Uiso 1 1 calc R . .
H4B H 0.2780 0.2925 0.5297 0.046 Uiso 1 1 calc R . .
H4C H 0.2812 0.4096 0.5623 0.046 Uiso 1 1 calc R . .
C5 C 0.29199(11) 0.63370(14) 0.40122(5) 0.0338(3) Uani 1 1 d . . .
H5A H 0.2362 0.6469 0.3825 0.041 Uiso 1 1 calc R . .
H5B H 0.3363 0.5777 0.3856 0.041 Uiso 1 1 calc R . .
C6 C 0.33927(11) 0.75906(15) 0.40964(5) 0.0388(3) Uani 1 1 d . . .
H6A H 0.4000 0.7449 0.4246 0.047 Uiso 1 1 calc R . .
H6B H 0.2988 0.8107 0.4288 0.047 Uiso 1 1 calc R . .
C7 C 0.35693(15) 0.83005(19) 0.36743(7) 0.0546(5) Uani 1 1 d . . .
H7A H 0.3929 0.7764 0.3476 0.066 Uiso 1 1 calc R . .
H7B H 0.3928 0.9070 0.3735 0.066 Uiso 1 1 calc R . .
H7C H 0.2964 0.8523 0.3542 0.066 Uiso 1 1 calc R . .
C8 C 0.40442(12) 0.08733(14) 0.69405(5) 0.0373(3) Uani 1 1 d . . .
H8 H 0.4042 -0.0021 0.6931 0.045 Uiso 1 1 calc R A .
C9 C 0.41419(12) 0.16000(14) 0.72962(5) 0.0397(4) Uani 1 1 d . A .
H9 H 0.4222 0.1311 0.7585 0.048 Uiso 1 1 calc R . .
C10 C 0.39864(10) 0.28534(13) 0.67369(5) 0.0305(3) Uani 1 1 d . A .
H10 H 0.3937 0.3588 0.6563 0.037 Uiso 1 1 calc R . .
C11 C 0.38367(11) 0.13062(15) 0.61414(5) 0.0358(3) Uani 1 1 d . . .
H11A H 0.3165 0.1203 0.6076 0.043 Uiso 1 1 calc R A .
H11B H 0.4166 0.0508 0.6091 0.043 Uiso 1 1 calc R . .
H11C H 0.4104 0.1959 0.5954 0.043 Uiso 1 1 calc R . .
C12 C 0.41645(13) 0.39647(15) 0.74418(5) 0.0413(4) Uani 0.848(4) 1 d P A 1
H12A H 0.4548 0.4615 0.7294 0.050 Uiso 0.848(4) 1 calc PR A 1
H12B H 0.4488 0.3738 0.7714 0.050 Uiso 0.848(4) 1 calc PR A 1
C13 C 0.31993(18) 0.4512(2) 0.75473(7) 0.0510(6) Uani 0.848(4) 1 d P A 1
H13A H 0.3284 0.5276 0.7727 0.061 Uiso 0.848(4) 1 calc PR A 1
H13B H 0.2888 0.4771 0.7275 0.061 Uiso 0.848(4) 1 calc PR A 1
C14 C 0.25659(19) 0.3603(3) 0.77834(8) 0.0628(7) Uani 0.848(4) 1 d P A 1
H14A H 0.2382 0.2920 0.7588 0.075 Uiso 0.848(4) 1 calc PR A 1
H14B H 0.2001 0.4046 0.7884 0.075 Uiso 0.848(4) 1 calc PR A 1
H14C H 0.2903 0.3251 0.8032 0.075 Uiso 0.848(4) 1 calc PR A 1
C12' C 0.41645(13) 0.39647(15) 0.74418(5) 0.0413(4) Uani 0.152(4) 1 d P A 2
H12C H 0.4134 0.4734 0.7261 0.050 Uiso 0.152(4) 1 calc PR A 2
H12D H 0.4774 0.3966 0.7597 0.050 Uiso 0.152(4) 1 calc PR A 2
C13' C 0.3349(10) 0.3973(12) 0.7770(4) 0.047(3) Uani 0.152(4) 1 d P A 2
H13C H 0.3300 0.3146 0.7916 0.056 Uiso 0.152(4) 1 calc PR A 2
H13D H 0.3453 0.4631 0.7992 0.056 Uiso 0.152(4) 1 calc PR A 2
C14' C 0.2452(11) 0.4250(17) 0.7511(5) 0.0628(7) Uani 0.152(4) 1 d P A 2
H14D H 0.1936 0.4451 0.7710 0.075 Uiso 0.152(4) 1 calc PR A 2
H14E H 0.2282 0.3509 0.7339 0.075 Uiso 0.152(4) 1 calc PR A 2
H14F H 0.2563 0.4968 0.7318 0.075 Uiso 0.152(4) 1 calc PR A 2
H15 H 0.3066(12) 0.6491(16) 0.5639(5) 0.033(4) Uiso 1 1 d . . .
H16 H 0.4761(11) 0.4471(15) 0.5941(5) 0.029(4) Uiso 1 1 d . . .
H17 H 0.6298(13) 0.6838(17) 0.5957(6) 0.038(5) Uiso 1 1 d . . .
H18 H 0.4606(12) 0.8859(16) 0.5660(5) 0.031(4) Uiso 1 1 d . . .
H19 H 0.3217(13) 0.5359(17) 0.6486(6) 0.040(5) Uiso 1 1 d . . .
H20 H 0.5542(13) 0.5624(17) 0.6712(6) 0.039(5) Uiso 1 1 d . . .
H21 H 0.5439(13) 0.8746(17) 0.6501(6) 0.039(5) Uiso 1 1 d . . .
H22 H 0.3123(12) 0.8434(17) 0.6306(5) 0.037(5) Uiso 1 1 d . . .
H23 H 0.4944(13) 0.6383(18) 0.5214(6) 0.048(5) Uiso 1 1 d . . .
H24 H 0.4062(12) 0.7334(17) 0.7088(6) 0.040(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
N1 C3 1.3260(17) . ?
N1 C1 1.3734(19) . ?
N1 C4 1.4639(18) . ?
N2 C3 1.3302(17) . ?
N2 C2 1.3760(18) . ?
N2 C5 1.4729(18) . ?
N3 C10 1.3235(18) . ?
N3 C8 1.3769(18) . ?
N3 C11 1.4647(18) . ?
N4 C10 1.3291(19) . ?
N4 C9 1.3782(19) . ?
N4 C12 1.4766(19) . ?
B1 B9 1.694(2) . ?
B1 B5 1.813(2) . ?
B1 B8 1.821(2) . ?
B1 B4 1.829(2) . ?
B1 B2 1.833(2) . ?
B1 H15 1.128(17) . ?
B2 B9 1.705(2) . ?
B2 B6 1.816(2) . ?
B2 B5 1.822(2) . ?
B2 B3 1.829(2) . ?
B2 H16 1.144(16) . ?
B3 B9 1.708(2) . ?
B3 B6 1.815(2) . ?
B3 B7 1.818(2) . ?
B3 B4 1.839(2) . ?
B3 H17 1.121(18) . ?
B4 B9 1.698(2) . ?
B4 B8 1.816(2) . ?
B4 B7 1.817(2) . ?
B4 H18 1.137(17) . ?
B5 B10 1.704(2) . ?
B5 B8 1.827(2) . ?
B5 B6 1.839(2) . ?
B5 H19 1.145(18) . ?
B6 B10 1.707(2) . ?
B6 B7 1.846(2) . ?
B6 H20 1.113(18) . ?
B7 B10 1.704(2) . ?
B7 B8 1.840(2) . ?
B7 H21 1.144(18) . ?
B8 B10 1.704(2) . ?
B8 H22 1.132(18) . ?
B9 H23 1.151(19) . ?
B10 H24 1.135(19) . ?
C1 C2 1.351(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.513(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.528(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.351(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.523(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.507(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13' C14' 1.53(2) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 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
C3 N1 C1 108.75(12) . . ?
C3 N1 C4 125.21(13) . . ?
C1 N1 C4 126.02(13) . . ?
C3 N2 C2 108.58(12) . . ?
C3 N2 C5 125.07(12) . . ?
C2 N2 C5 126.33(12) . . ?
C10 N3 C8 108.78(12) . . ?
C10 N3 C11 125.27(12) . . ?
C8 N3 C11 125.94(12) . . ?
C10 N4 C9 108.23(12) . . ?
C10 N4 C12 125.20(13) . . ?
C9 N4 C12 126.56(13) . . ?
B9 B1 B5 112.97(10) . . ?
B9 B1 B8 112.68(11) . . ?
B5 B1 B8 60.36(8) . . ?
B9 B1 B4 57.48(9) . . ?
B5 B1 B4 101.94(10) . . ?
B8 B1 B4 59.66(8) . . ?
B9 B1 B2 57.64(8) . . ?
B5 B1 B2 59.97(8) . . ?
B8 B1 B2 102.15(10) . . ?
B4 B1 B2 90.11(9) . . ?
B9 B1 H15 118.8(9) . . ?
B5 B1 H15 119.6(9) . . ?
B8 B1 H15 119.1(9) . . ?
B4 B1 H15 131.0(9) . . ?
B2 B1 H15 131.8(9) . . ?
B9 B2 B6 112.77(11) . . ?
B9 B2 B5 111.99(10) . . ?
B6 B2 B5 60.73(9) . . ?
B9 B2 B3 57.68(9) . . ?
B6 B2 B3 59.73(8) . . ?
B5 B2 B3 101.87(10) . . ?
B9 B2 B1 57.08(8) . . ?
B6 B2 B1 102.27(10) . . ?
B5 B2 B1 59.46(8) . . ?
B3 B2 B1 90.07(9) . . ?
B9 B2 H16 120.9(8) . . ?
B6 B2 H16 117.6(8) . . ?
B5 B2 H16 118.2(8) . . ?
B3 B2 H16 131.9(8) . . ?
B1 B2 H16 132.1(8) . . ?
B9 B3 B6 112.66(11) . . ?
B9 B3 B7 112.31(11) . . ?
B6 B3 B7 61.09(9) . . ?
B9 B3 B2 57.51(8) . . ?
B6 B3 B2 59.77(8) . . ?
B7 B3 B2 102.45(10) . . ?
B9 B3 B4 57.07(8) . . ?
B6 B3 B4 102.20(10) . . ?
B7 B3 B4 59.59(8) . . ?
B2 B3 B4 89.93(9) . . ?
B9 B3 H17 120.2(9) . . ?
B6 B3 H17 117.8(9) . . ?
B7 B3 H17 118.8(9) . . ?
B2 B3 H17 130.9(9) . . ?
B4 B3 H17 132.7(9) . . ?
B9 B4 B8 112.74(11) . . ?
B9 B4 B7 112.82(11) . . ?
B8 B4 B7 60.87(9) . . ?
B9 B4 B1 57.27(9) . . ?
B8 B4 B1 59.94(8) . . ?
B7 B4 B1 102.44(10) . . ?
B9 B4 B3 57.58(8) . . ?
B8 B4 B3 102.09(10) . . ?
B7 B4 B3 59.62(8) . . ?
B1 B4 B3 89.89(9) . . ?
B9 B4 H18 119.3(8) . . ?
B8 B4 H18 119.2(9) . . ?
B7 B4 H18 118.4(8) . . ?
B1 B4 H18 132.1(9) . . ?
B3 B4 H18 131.1(9) . . ?
B10 B5 B1 112.88(11) . . ?
B10 B5 B2 112.37(11) . . ?
B1 B5 B2 60.58(8) . . ?
B10 B5 B8 57.60(9) . . ?
B1 B5 B8 60.03(8) . . ?
B2 B5 B8 102.36(10) . . ?
B10 B5 B6 57.45(9) . . ?
B1 B5 B6 102.17(10) . . ?
B2 B5 B6 59.47(8) . . ?
B8 B5 B6 90.47(10) . . ?
B10 B5 H19 121.6(9) . . ?
B1 B5 H19 116.3(9) . . ?
B2 B5 H19 118.1(9) . . ?
B8 B5 H19 130.6(9) . . ?
B6 B5 H19 133.5(9) . . ?
B10 B6 B3 112.17(11) . . ?
B10 B6 B2 112.55(11) . . ?
B3 B6 B2 60.50(8) . . ?
B10 B6 B5 57.30(9) . . ?
B3 B6 B5 101.77(10) . . ?
B2 B6 B5 59.81(8) . . ?
B10 B6 B7 57.15(9) . . ?
B3 B6 B7 59.53(8) . . ?
B2 B6 B7 101.86(10) . . ?
B5 B6 B7 89.57(9) . . ?
B10 B6 H20 120.1(9) . . ?
B3 B6 H20 118.3(9) . . ?
B2 B6 H20 119.1(9) . . ?
B5 B6 H20 132.8(10) . . ?
B7 B6 H20 131.1(10) . . ?
B10 B7 B4 112.27(11) . . ?
B10 B7 B3 112.19(11) . . ?
B4 B7 B3 60.79(8) . . ?
B10 B7 B8 57.33(9) . . ?
B4 B7 B8 59.52(8) . . ?
B3 B7 B8 101.95(10) . . ?
B10 B7 B6 57.32(9) . . ?
B4 B7 B6 101.84(10) . . ?
B3 B7 B6 59.38(8) . . ?
B8 B7 B6 89.82(9) . . ?
B10 B7 H21 123.2(9) . . ?
B4 B7 H21 115.2(9) . . ?
B3 B7 H21 117.2(9) . . ?
B8 B7 H21 131.1(9) . . ?
B6 B7 H21 134.4(9) . . ?
B10 B8 B4 112.33(11) . . ?
B10 B8 B1 112.49(11) . . ?
B4 B8 B1 60.41(8) . . ?
B10 B8 B5 57.60(9) . . ?
B4 B8 B5 101.94(10) . . ?
B1 B8 B5 59.61(8) . . ?
B10 B8 B7 57.31(9) . . ?
B4 B8 B7 59.61(8) . . ?
B1 B8 B7 101.88(10) . . ?
B5 B8 B7 90.14(9) . . ?
B10 B8 H22 119.9(9) . . ?
B4 B8 H22 119.2(9) . . ?
B1 B8 H22 118.4(9) . . ?
B5 B8 H22 131.0(9) . . ?
B7 B8 H22 132.4(9) . . ?
B1 B9 B4 65.26(9) . . ?
B1 B9 B2 65.28(9) . . ?
B4 B9 B2 99.23(11) . . ?
B1 B9 B3 99.22(11) . . ?
B4 B9 B3 65.35(9) . . ?
B2 B9 B3 64.82(9) . . ?
B1 B9 H23 129.6(10) . . ?
B4 B9 H23 130.5(10) . . ?
B2 B9 H23 130.2(10) . . ?
B3 B9 H23 131.2(10) . . ?
B7 B10 B5 99.23(11) . . ?
B7 B10 B8 65.36(9) . . ?
B5 B10 B8 64.80(9) . . ?
B7 B10 B6 65.54(9) . . ?
B5 B10 B6 65.24(9) . . ?
B8 B10 B6 99.44(11) . . ?
B7 B10 H24 129.9(9) . . ?
B5 B10 H24 130.9(9) . . ?
B8 B10 H24 129.9(9) . . ?
B6 B10 H24 130.7(9) . . ?
C2 C1 N1 107.13(13) . . ?
C2 C1 H1 126.4 . . ?
N1 C1 H1 126.4 . . ?
C1 C2 N2 106.96(13) . . ?
C1 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
N1 C3 N2 108.57(12) . . ?
N1 C3 H3 125.7 . . ?
N2 C3 H3 125.7 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 111.60(13) . . ?
N2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 111.05(15) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N3 106.79(13) . . ?
C9 C8 H8 126.6 . . ?
N3 C8 H8 126.6 . . ?
C8 C9 N4 107.29(13) . . ?
C8 C9 H9 126.4 . . ?
N4 C9 H9 126.4 . . ?
N3 C10 N4 108.91(12) . . ?
N3 C10 H10 125.5 . . ?
N4 C10 H10 125.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 112.48(15) . . ?
N4 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N4 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 113.3(2) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14' C13' H13C 110.5 . . ?
C14' C13' H13D 110.5 . . ?
H13C C13' H13D 108.7 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 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
B5 B1 B2 B9 -154.15(12) . . . . ?
B8 B1 B2 B9 -109.30(11) . . . . ?
B4 B1 B2 B9 -50.38(9) . . . . ?
B9 B1 B2 B6 109.34(11) . . . . ?
B5 B1 B2 B6 -44.82(9) . . . . ?
B8 B1 B2 B6 0.04(12) . . . . ?
B4 B1 B2 B6 58.95(11) . . . . ?
B9 B1 B2 B5 154.15(12) . . . . ?
B8 B1 B2 B5 44.86(9) . . . . ?
B4 B1 B2 B5 103.77(10) . . . . ?
B9 B1 B2 B3 50.38(9) . . . . ?
B5 B1 B2 B3 -103.78(10) . . . . ?
B8 B1 B2 B3 -58.92(11) . . . . ?
B4 B1 B2 B3 -0.01(10) . . . . ?
B6 B2 B3 B9 -154.12(11) . . . . ?
B5 B2 B3 B9 -108.65(11) . . . . ?
B1 B2 B3 B9 -49.92(9) . . . . ?
B9 B2 B3 B6 154.12(11) . . . . ?
B5 B2 B3 B6 45.47(9) . . . . ?
B1 B2 B3 B6 104.20(10) . . . . ?
B9 B2 B3 B7 108.68(11) . . . . ?
B6 B2 B3 B7 -45.44(9) . . . . ?
B5 B2 B3 B7 0.03(12) . . . . ?
B1 B2 B3 B7 58.76(11) . . . . ?
B9 B2 B3 B4 49.93(9) . . . . ?
B6 B2 B3 B4 -104.20(10) . . . . ?
B5 B2 B3 B4 -58.72(11) . . . . ?
B1 B2 B3 B4 0.01(10) . . . . ?
B5 B1 B4 B9 109.76(11) . . . . ?
B8 B1 B4 B9 154.56(11) . . . . ?
B2 B1 B4 B9 50.50(9) . . . . ?
B9 B1 B4 B8 -154.56(11) . . . . ?
B5 B1 B4 B8 -44.80(9) . . . . ?
B2 B1 B4 B8 -104.06(10) . . . . ?
B9 B1 B4 B7 -109.28(11) . . . . ?
B5 B1 B4 B7 0.48(12) . . . . ?
B8 B1 B4 B7 45.28(9) . . . . ?
B2 B1 B4 B7 -58.78(11) . . . . ?
B9 B1 B4 B3 -50.50(9) . . . . ?
B5 B1 B4 B3 59.27(10) . . . . ?
B8 B1 B4 B3 104.06(10) . . . . ?
B2 B1 B4 B3 0.01(10) . . . . ?
B6 B3 B4 B9 -109.25(11) . . . . ?
B7 B3 B4 B9 -154.78(12) . . . . ?
B2 B3 B4 B9 -50.26(9) . . . . ?
B9 B3 B4 B8 109.41(11) . . . . ?
B6 B3 B4 B8 0.16(12) . . . . ?
B7 B3 B4 B8 -45.37(9) . . . . ?
B2 B3 B4 B8 59.15(11) . . . . ?
B9 B3 B4 B7 154.78(12) . . . . ?
B6 B3 B4 B7 45.54(10) . . . . ?
B2 B3 B4 B7 104.52(10) . . . . ?
B9 B3 B4 B1 50.25(9) . . . . ?
B6 B3 B4 B1 -58.99(11) . . . . ?
B7 B3 B4 B1 -104.53(10) . . . . ?
B2 B3 B4 B1 -0.01(10) . . . . ?
B9 B1 B5 B10 80.08(14) . . . . ?
B8 B1 B5 B10 -23.84(11) . . . . ?
B4 B1 B5 B10 20.56(13) . . . . ?
B2 B1 B5 B10 103.66(12) . . . . ?
B9 B1 B5 B2 -23.58(11) . . . . ?
B8 B1 B5 B2 -127.50(10) . . . . ?
B4 B1 B5 B2 -83.10(10) . . . . ?
B9 B1 B5 B8 103.92(12) . . . . ?
B4 B1 B5 B8 44.40(9) . . . . ?
B2 B1 B5 B8 127.50(10) . . . . ?
B9 B1 B5 B6 20.51(14) . . . . ?
B8 B1 B5 B6 -83.42(10) . . . . ?
B4 B1 B5 B6 -39.02(12) . . . . ?
B2 B1 B5 B6 44.08(9) . . . . ?
B9 B2 B5 B10 -81.27(14) . . . . ?
B6 B2 B5 B10 23.34(11) . . . . ?
B3 B2 B5 B10 -21.56(13) . . . . ?
B1 B2 B5 B10 -104.52(12) . . . . ?
B9 B2 B5 B1 23.25(10) . . . . ?
B6 B2 B5 B1 127.86(10) . . . . ?
B3 B2 B5 B1 82.96(10) . . . . ?
B9 B2 B5 B8 -21.47(14) . . . . ?
B6 B2 B5 B8 83.14(10) . . . . ?
B3 B2 B5 B8 38.24(12) . . . . ?
B1 B2 B5 B8 -44.72(9) . . . . ?
B9 B2 B5 B6 -104.61(12) . . . . ?
B3 B2 B5 B6 -44.90(9) . . . . ?
B1 B2 B5 B6 -127.86(10) . . . . ?
B9 B3 B6 B10 -80.68(14) . . . . ?
B7 B3 B6 B10 23.17(11) . . . . ?
B2 B3 B6 B10 -104.19(12) . . . . ?
B4 B3 B6 B10 -21.51(14) . . . . ?
B9 B3 B6 B2 23.51(10) . . . . ?
B7 B3 B6 B2 127.36(10) . . . . ?
B4 B3 B6 B2 82.68(10) . . . . ?
B9 B3 B6 B5 -21.41(13) . . . . ?
B7 B3 B6 B5 82.44(10) . . . . ?
B2 B3 B6 B5 -44.92(9) . . . . ?
B4 B3 B6 B5 37.76(12) . . . . ?
B9 B3 B6 B7 -103.85(12) . . . . ?
B2 B3 B6 B7 -127.36(10) . . . . ?
B4 B3 B6 B7 -44.68(9) . . . . ?
B9 B2 B6 B10 79.98(14) . . . . ?
B5 B2 B6 B10 -23.33(11) . . . . ?
B3 B2 B6 B10 103.56(12) . . . . ?
B1 B2 B6 B10 20.77(14) . . . . ?
B9 B2 B6 B3 -23.58(10) . . . . ?
B5 B2 B6 B3 -126.89(10) . . . . ?
B1 B2 B6 B3 -82.79(10) . . . . ?
B9 B2 B6 B5 103.31(11) . . . . ?
B3 B2 B6 B5 126.89(10) . . . . ?
B1 B2 B6 B5 44.10(9) . . . . ?
B9 B2 B6 B7 20.85(13) . . . . ?
B5 B2 B6 B7 -82.46(10) . . . . ?
B3 B2 B6 B7 44.43(9) . . . . ?
B1 B2 B6 B7 -38.37(12) . . . . ?
B1 B5 B6 B10 109.53(11) . . . . ?
B2 B5 B6 B10 154.24(12) . . . . ?
B8 B5 B6 B10 50.14(9) . . . . ?
B10 B5 B6 B3 -108.92(11) . . . . ?
B1 B5 B6 B3 0.61(12) . . . . ?
B2 B5 B6 B3 45.32(9) . . . . ?
B8 B5 B6 B3 -58.78(11) . . . . ?
B10 B5 B6 B2 -154.24(12) . . . . ?
B1 B5 B6 B2 -44.71(9) . . . . ?
B8 B5 B6 B2 -104.10(10) . . . . ?
B10 B5 B6 B7 -50.22(9) . . . . ?
B1 B5 B6 B7 59.30(10) . . . . ?
B2 B5 B6 B7 104.01(10) . . . . ?
B8 B5 B6 B7 -0.08(10) . . . . ?
B9 B4 B7 B10 -80.83(14) . . . . ?
B8 B4 B7 B10 23.39(10) . . . . ?
B1 B4 B7 B10 -21.36(14) . . . . ?
B3 B4 B7 B10 -103.80(12) . . . . ?
B9 B4 B7 B3 22.96(11) . . . . ?
B8 B4 B7 B3 127.19(10) . . . . ?
B1 B4 B7 B3 82.44(10) . . . . ?
B9 B4 B7 B8 -104.22(12) . . . . ?
B1 B4 B7 B8 -44.75(9) . . . . ?
B3 B4 B7 B8 -127.19(10) . . . . ?
B9 B4 B7 B6 -21.52(14) . . . . ?
B8 B4 B7 B6 82.70(10) . . . . ?
B1 B4 B7 B6 37.95(12) . . . . ?
B3 B4 B7 B6 -44.49(9) . . . . ?
B9 B3 B7 B10 81.20(14) . . . . ?
B6 B3 B7 B10 -23.22(11) . . . . ?
B2 B3 B7 B10 21.47(14) . . . . ?
B4 B3 B7 B10 103.94(12) . . . . ?
B9 B3 B7 B4 -22.74(11) . . . . ?
B6 B3 B7 B4 -127.16(10) . . . . ?
B2 B3 B7 B4 -82.47(10) . . . . ?
B9 B3 B7 B8 21.83(14) . . . . ?
B6 B3 B7 B8 -82.59(10) . . . . ?
B2 B3 B7 B8 -37.90(12) . . . . ?
B4 B3 B7 B8 44.57(9) . . . . ?
B9 B3 B7 B6 104.42(12) . . . . ?
B2 B3 B7 B6 44.69(9) . . . . ?
B4 B3 B7 B6 127.16(10) . . . . ?
B3 B6 B7 B10 154.30(12) . . . . ?
B2 B6 B7 B10 109.32(11) . . . . ?
B5 B6 B7 B10 50.35(9) . . . . ?
B10 B6 B7 B4 -109.00(12) . . . . ?
B3 B6 B7 B4 45.29(9) . . . . ?
B2 B6 B7 B4 0.31(12) . . . . ?
B5 B6 B7 B4 -58.66(11) . . . . ?
B10 B6 B7 B3 -154.30(12) . . . . ?
B2 B6 B7 B3 -44.98(9) . . . . ?
B5 B6 B7 B3 -103.95(10) . . . . ?
B10 B6 B7 B8 -50.26(9) . . . . ?
B3 B6 B7 B8 104.03(10) . . . . ?
B2 B6 B7 B8 59.05(11) . . . . ?
B5 B6 B7 B8 0.08(10) . . . . ?
B9 B4 B8 B10 80.96(14) . . . . ?
B7 B4 B8 B10 -23.39(11) . . . . ?
B1 B4 B8 B10 104.02(12) . . . . ?
B3 B4 B8 B10 21.27(14) . . . . ?
B9 B4 B8 B1 -23.07(10) . . . . ?
B7 B4 B8 B1 -127.41(10) . . . . ?
B3 B4 B8 B1 -82.75(10) . . . . ?
B9 B4 B8 B5 21.31(14) . . . . ?
B7 B4 B8 B5 -83.04(10) . . . . ?
B1 B4 B8 B5 44.37(9) . . . . ?
B3 B4 B8 B5 -38.38(12) . . . . ?
B9 B4 B8 B7 104.35(12) . . . . ?
B1 B4 B8 B7 127.41(10) . . . . ?
B3 B4 B8 B7 44.66(9) . . . . ?
B9 B1 B8 B10 -80.64(14) . . . . ?
B5 B1 B8 B10 23.77(11) . . . . ?
B4 B1 B8 B10 -103.75(12) . . . . ?
B2 B1 B8 B10 -20.87(14) . . . . ?
B9 B1 B8 B4 23.11(10) . . . . ?
B5 B1 B8 B4 127.52(10) . . . . ?
B2 B1 B8 B4 82.88(10) . . . . ?
B9 B1 B8 B5 -104.41(12) . . . . ?
B4 B1 B8 B5 -127.52(10) . . . . ?
B2 B1 B8 B5 -44.63(9) . . . . ?
B9 B1 B8 B7 -21.32(14) . . . . ?
B5 B1 B8 B7 83.08(10) . . . . ?
B4 B1 B8 B7 -44.44(9) . . . . ?
B2 B1 B8 B7 38.45(12) . . . . ?
B1 B5 B8 B10 -153.83(11) . . . . ?
B2 B5 B8 B10 -108.81(11) . . . . ?
B6 B5 B8 B10 -50.03(9) . . . . ?
B10 B5 B8 B4 109.01(12) . . . . ?
B1 B5 B8 B4 -44.83(9) . . . . ?
B2 B5 B8 B4 0.20(12) . . . . ?
B6 B5 B8 B4 58.98(11) . . . . ?
B10 B5 B8 B1 153.83(11) . . . . ?
B2 B5 B8 B1 45.02(9) . . . . ?
B6 B5 B8 B1 103.80(10) . . . . ?
B10 B5 B8 B7 50.11(9) . . . . ?
B1 B5 B8 B7 -103.72(10) . . . . ?
B2 B5 B8 B7 -58.70(11) . . . . ?
B6 B5 B8 B7 0.08(10) . . . . ?
B4 B7 B8 B10 154.13(11) . . . . ?
B3 B7 B8 B10 108.83(11) . . . . ?
B6 B7 B8 B10 50.25(9) . . . . ?
B10 B7 B8 B4 -154.13(11) . . . . ?
B3 B7 B8 B4 -45.30(9) . . . . ?
B6 B7 B8 B4 -103.88(10) . . . . ?
B10 B7 B8 B1 -109.24(11) . . . . ?
B4 B7 B8 B1 44.89(9) . . . . ?
B3 B7 B8 B1 -0.40(12) . . . . ?
B6 B7 B8 B1 -58.99(11) . . . . ?
B10 B7 B8 B5 -50.33(9) . . . . ?
B4 B7 B8 B5 103.80(10) . . . . ?
B3 B7 B8 B5 58.50(11) . . . . ?
B6 B7 B8 B5 -0.08(10) . . . . ?
B5 B1 B9 B4 -89.79(12) . . . . ?
B8 B1 B9 B4 -23.69(11) . . . . ?
B2 B1 B9 B4 -113.99(10) . . . . ?
B5 B1 B9 B2 24.20(11) . . . . ?
B8 B1 B9 B2 90.31(11) . . . . ?
B4 B1 B9 B2 113.99(10) . . . . ?
B5 B1 B9 B3 -32.48(14) . . . . ?
B8 B1 B9 B3 33.62(13) . . . . ?
B4 B1 B9 B3 57.31(10) . . . . ?
B2 B1 B9 B3 -56.68(9) . . . . ?
B8 B4 B9 B1 23.77(11) . . . . ?
B7 B4 B9 B1 90.43(12) . . . . ?
B3 B4 B9 B1 113.93(10) . . . . ?
B8 B4 B9 B2 -33.45(13) . . . . ?
B7 B4 B9 B2 33.21(13) . . . . ?
B1 B4 B9 B2 -57.22(9) . . . . ?
B3 B4 B9 B2 56.71(9) . . . . ?
B8 B4 B9 B3 -90.16(12) . . . . ?
B7 B4 B9 B3 -23.50(11) . . . . ?
B1 B4 B9 B3 -113.93(11) . . . . ?
B6 B2 B9 B1 -90.16(11) . . . . ?
B5 B2 B9 B1 -23.89(11) . . . . ?
B3 B2 B9 B1 -114.29(10) . . . . ?
B6 B2 B9 B4 -32.96(13) . . . . ?
B5 B2 B9 B4 33.31(13) . . . . ?
B3 B2 B9 B4 -57.09(10) . . . . ?
B1 B2 B9 B4 57.20(10) . . . . ?
B6 B2 B9 B3 24.13(10) . . . . ?
B5 B2 B9 B3 90.40(11) . . . . ?
B1 B2 B9 B3 114.29(10) . . . . ?
B6 B3 B9 B1 32.89(13) . . . . ?
B7 B3 B9 B1 -33.84(14) . . . . ?
B2 B3 B9 B1 57.01(10) . . . . ?
B4 B3 B9 B1 -57.24(10) . . . . ?
B6 B3 B9 B4 90.14(11) . . . . ?
B7 B3 B9 B4 23.40(11) . . . . ?
B2 B3 B9 B4 114.26(10) . . . . ?
B6 B3 B9 B2 -24.12(10) . . . . ?
B7 B3 B9 B2 -90.86(11) . . . . ?
B4 B3 B9 B2 -114.26(10) . . . . ?
B4 B7 B10 B5 32.72(14) . . . . ?
B3 B7 B10 B5 -33.54(14) . . . . ?
B8 B7 B10 B5 56.70(10) . . . . ?
B6 B7 B10 B5 -57.32(10) . . . . ?
B4 B7 B10 B8 -23.98(11) . . . . ?
B3 B7 B10 B8 -90.24(12) . . . . ?
B6 B7 B10 B8 -114.01(10) . . . . ?
B4 B7 B10 B6 90.04(12) . . . . ?
B3 B7 B10 B6 23.77(11) . . . . ?
B8 B7 B10 B6 114.01(10) . . . . ?
B1 B5 B10 B7 -32.59(14) . . . . ?
B2 B5 B10 B7 33.65(14) . . . . ?
B8 B5 B10 B7 -57.09(10) . . . . ?
B6 B5 B10 B7 57.53(10) . . . . ?
B1 B5 B10 B8 24.50(11) . . . . ?
B2 B5 B10 B8 90.74(12) . . . . ?
B6 B5 B10 B8 114.62(11) . . . . ?
B1 B5 B10 B6 -90.12(11) . . . . ?
B2 B5 B10 B6 -23.88(11) . . . . ?
B8 B5 B10 B6 -114.62(11) . . . . ?
B4 B8 B10 B7 24.01(11) . . . . ?
B1 B8 B10 B7 89.94(11) . . . . ?
B5 B8 B10 B7 114.26(10) . . . . ?
B4 B8 B10 B5 -90.25(11) . . . . ?
B1 B8 B10 B5 -24.31(11) . . . . ?
B7 B8 B10 B5 -114.26(10) . . . . ?
B4 B8 B10 B6 -33.44(14) . . . . ?
B1 B8 B10 B6 32.50(14) . . . . ?
B5 B8 B10 B6 56.81(10) . . . . ?
B7 B8 B10 B6 -57.44(10) . . . . ?
B3 B6 B10 B7 -23.81(11) . . . . ?
B2 B6 B10 B7 -89.81(12) . . . . ?
B5 B6 B10 B7 -113.82(11) . . . . ?
B3 B6 B10 B5 90.01(12) . . . . ?
B2 B6 B10 B5 24.00(11) . . . . ?
B7 B6 B10 B5 113.82(11) . . . . ?
B3 B6 B10 B8 33.51(14) . . . . ?
B2 B6 B10 B8 -32.50(14) . . . . ?
B5 B6 B10 B8 -56.50(10) . . . . ?
B7 B6 B10 B8 57.32(10) . . . . ?
C3 N1 C1 C2 0.36(18) . . . . ?
C4 N1 C1 C2 -178.08(14) . . . . ?
N1 C1 C2 N2 0.31(18) . . . . ?
C3 N2 C2 C1 -0.88(17) . . . . ?
C5 N2 C2 C1 177.83(14) . . . . ?
C1 N1 C3 N2 -0.92(16) . . . . ?
C4 N1 C3 N2 177.54(12) . . . . ?
C2 N2 C3 N1 1.11(16) . . . . ?
C5 N2 C3 N1 -177.61(12) . . . . ?
C3 N2 C5 C6 -81.95(17) . . . . ?
C2 N2 C5 C6 99.56(18) . . . . ?
N2 C5 C6 C7 -171.89(13) . . . . ?
C10 N3 C8 C9 -0.11(18) . . . . ?
C11 N3 C8 C9 179.17(14) . . . . ?
N3 C8 C9 N4 0.05(19) . . . . ?
C10 N4 C9 C8 0.03(19) . . . . ?
C12 N4 C9 C8 178.90(15) . . . . ?
C8 N3 C10 N4 0.13(17) . . . . ?
C11 N3 C10 N4 -179.15(13) . . . . ?
C9 N4 C10 N3 -0.10(17) . . . . ?
C12 N4 C10 N3 -178.98(14) . . . . ?
C10 N4 C12 C13 80.4(2) . . . . ?
C9 N4 C12 C13 -98.3(2) . . . . ?
N4 C12 C13 C14 60.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.037
####################################################################### 
# 
# 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_bww16003
_database_code_depnum_ccdc_archive 'CCDC 1523666'
_audit_update_record             
;
2016-12-20 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT049_bww16003            
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.9386 Check
RESPONSE: Based on our experiment results, the data is resonable.
;
_vrf_PLAT303_bww16003            
;
PROBLEM: Full Occupancy H-Atom  H1D    with # Connections       3.00 Check
RESPONSE: The H atom (H1D) on the boron cage interacts with three boron acoms.
;
# Added during the CSD deposition process: Tuesday 20 December 2016 12:04 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H43 B6 N'
_chemical_formula_weight         314.37

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.6160(17)
_cell_length_b                   17.164(3)
_cell_length_c                   15.238(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.15(3)
_cell_angle_gamma                90.00
_cell_volume                     2224.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7183
_cell_measurement_theta_min      1.1864
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15025
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5073
_reflns_number_gt                4510
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_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 > 2sigma(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)+(0.0653P)²+0.8922P] 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         5073
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1911
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_restrained_S_all      1.218
_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
N1 N 0.41443(16) 0.14711(8) 0.30846(9) 0.0229(3) Uani 1 1 d . . .
C1 C 0.4767(2) 0.11748(10) 0.22645(11) 0.0255(4) Uani 1 1 d . . .
H1A H 0.5823 0.1402 0.2264 0.031 Uiso 1 1 calc R . .
H1B H 0.4897 0.0603 0.2318 0.031 Uiso 1 1 calc R . .
C2 C 0.3763(2) 0.13518(11) 0.13750(12) 0.0325(4) Uani 1 1 d . . .
H2A H 0.2690 0.1143 0.1367 0.039 Uiso 1 1 calc R . .
H2B H 0.3682 0.1923 0.1287 0.039 Uiso 1 1 calc R . .
C3 C 0.4484(3) 0.09885(13) 0.06326(13) 0.0385(5) Uani 1 1 d . . .
H3A H 0.4588 0.0420 0.0736 0.046 Uiso 1 1 calc R . .
H3B H 0.5552 0.1204 0.0644 0.046 Uiso 1 1 calc R . .
C4 C 0.3527(3) 0.11288(14) -0.02770(13) 0.0500(6) Uani 1 1 d . . .
H4A H 0.4045 0.0878 -0.0731 0.075 Uiso 1 1 calc R . .
H4B H 0.3444 0.1690 -0.0392 0.075 Uiso 1 1 calc R . .
H4C H 0.2473 0.0909 -0.0297 0.075 Uiso 1 1 calc R . .
C5 C 0.5191(2) 0.11505(10) 0.39046(11) 0.0256(4) Uani 1 1 d . . .
H5A H 0.4668 0.1247 0.4428 0.031 Uiso 1 1 calc R . .
H5B H 0.5274 0.0579 0.3836 0.031 Uiso 1 1 calc R . .
C6 C 0.6842(2) 0.14858(11) 0.40956(12) 0.0318(4) Uani 1 1 d . . .
H6A H 0.7328 0.1468 0.3549 0.038 Uiso 1 1 calc R . .
H6B H 0.6793 0.2037 0.4280 0.038 Uiso 1 1 calc R . .
C7 C 0.7839(2) 0.10242(12) 0.48268(13) 0.0364(5) Uani 1 1 d . . .
H7A H 0.7981 0.0488 0.4613 0.044 Uiso 1 1 calc R . .
H7B H 0.7283 0.0989 0.5346 0.044 Uiso 1 1 calc R . .
C8 C 0.9445(3) 0.13952(14) 0.51135(14) 0.0443(5) Uani 1 1 d . . .
H8A H 0.9947 0.1489 0.4589 0.066 Uiso 1 1 calc R . .
H8B H 1.0104 0.1044 0.5522 0.066 Uiso 1 1 calc R . .
H8C H 0.9319 0.1891 0.5413 0.066 Uiso 1 1 calc R . .
C9 C 0.4174(2) 0.23578(10) 0.30706(11) 0.0260(4) Uani 1 1 d . . .
H9A H 0.3468 0.2538 0.2532 0.031 Uiso 1 1 calc R . .
H9B H 0.5252 0.2528 0.3015 0.031 Uiso 1 1 calc R . .
C10 C 0.3692(2) 0.27620(10) 0.38753(12) 0.0297(4) Uani 1 1 d . . .
H10A H 0.2577 0.2648 0.3908 0.036 Uiso 1 1 calc R . .
H10B H 0.4344 0.2570 0.4427 0.036 Uiso 1 1 calc R . .
C11 C 0.3923(2) 0.36354(10) 0.37828(13) 0.0315(4) Uani 1 1 d . . .
H11A H 0.5041 0.3740 0.3747 0.038 Uiso 1 1 calc R . .
H11B H 0.3286 0.3816 0.3221 0.038 Uiso 1 1 calc R . .
C12 C 0.3460(3) 0.40934(12) 0.45506(16) 0.0489(6) Uani 1 1 d . . .
H12A H 0.3661 0.4649 0.4469 0.073 Uiso 1 1 calc R . .
H12B H 0.4080 0.3914 0.5109 0.073 Uiso 1 1 calc R . .
H12C H 0.2339 0.4014 0.4570 0.073 Uiso 1 1 calc R . .
C13 C 0.2464(2) 0.12075(10) 0.30885(12) 0.0258(4) Uani 1 1 d . . .
H13A H 0.1774 0.1479 0.2602 0.031 Uiso 1 1 calc R . .
H13B H 0.2144 0.1373 0.3656 0.031 Uiso 1 1 calc R . .
C14 C 0.2186(2) 0.03336(10) 0.29791(13) 0.0308(4) Uani 1 1 d . . .
H14A H 0.2887 0.0053 0.3453 0.037 Uiso 1 1 calc R . .
H14B H 0.2448 0.0164 0.2399 0.037 Uiso 1 1 calc R . .
C15 C 0.0474(2) 0.01271(12) 0.30270(14) 0.0381(5) Uani 1 1 d . . .
H15A H 0.0378 -0.0447 0.3056 0.046 Uiso 1 1 calc R . .
H15B H 0.0196 0.0344 0.3584 0.046 Uiso 1 1 calc R . .
C16 C -0.0699(3) 0.04250(13) 0.2250(2) 0.0540(7) Uani 1 1 d . . .
H16A H -0.0392 0.0245 0.1691 0.081 Uiso 1 1 calc R . .
H16B H -0.0712 0.0996 0.2259 0.081 Uiso 1 1 calc R . .
H16C H -0.1749 0.0226 0.2297 0.081 Uiso 1 1 calc R . .
B1 B -0.1648(4) 0.27051(15) 0.14317(17) 0.0473(6) Uani 1 1 d . . .
H1C H -0.2290 0.2242 0.1027 0.057 Uiso 1 1 d R . .
B2 B 0.0224(3) 0.30568(16) 0.15973(16) 0.0437(6) Uani 1 1 d . . .
H2 H 0.1334 0.2875 0.1388 0.052 Uiso 1 1 d R . .
B3 B -0.0648(3) 0.27795(13) 0.24902(15) 0.0341(5) Uani 1 1 d . . .
H3 H -0.0498 0.2351 0.3034 0.041 Uiso 1 1 d R . .
B4 B -0.2144(3) 0.34384(13) 0.22106(16) 0.0352(5) Uani 1 1 d . . .
H4 H -0.3244 0.3597 0.2446 0.042 Uiso 1 1 d R . .
B5 B -0.1186(3) 0.37300(14) 0.12673(16) 0.0382(5) Uani 1 1 d . . .
H5 H -0.1450 0.4166 0.0735 0.046 Uiso 1 1 d R . .
B6 B -0.0227(3) 0.37419(14) 0.23299(16) 0.0382(5) Uani 1 1 d . . .
H6 H 0.0366 0.4206 0.2754 0.046 Uiso 1 1 d R . .
H1D H -0.248(5) 0.333(2) 0.132(3) 0.129(14) 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
N1 C13 1.517(2) . ?
N1 C9 1.522(2) . ?
N1 C5 1.523(2) . ?
N1 C1 1.523(2) . ?
C1 C2 1.518(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.509(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.519(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.518(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.523(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.523(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.522(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.524(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.531(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
B1 B2 1.703(4) . ?
B1 B3 1.708(4) . ?
B1 B4 1.826(3) . ?
B1 B5 1.830(4) . ?
B1 H1C 1.0996 . ?
B1 H1D 1.29(4) . ?
B2 B5 1.694(3) . ?
B2 B6 1.708(4) . ?
B2 B3 1.723(3) . ?
B2 H2 1.0997 . ?
B3 B4 1.716(3) . ?
B3 B6 1.717(3) . ?
B3 H3 1.1000 . ?
B4 B6 1.714(3) . ?
B4 B5 1.837(3) . ?
B4 H4 1.1001 . ?
B4 H1D 1.36(4) . ?
B5 B6 1.697(3) . ?
B5 H5 1.1005 . ?
B5 H1D 1.32(4) . ?
B6 H6 1.1001 . ?

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
C13 N1 C9 108.45(13) . . ?
C13 N1 C5 109.26(13) . . ?
C9 N1 C5 111.32(13) . . ?
C13 N1 C1 111.36(13) . . ?
C9 N1 C1 108.26(12) . . ?
C5 N1 C1 108.22(13) . . ?
C2 C1 N1 116.13(14) . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C1 110.02(15) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 C4 113.02(18) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 115.76(14) . . ?
C6 C5 H5A 108.3 . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
N1 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C7 C6 C5 110.27(15) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 112.02(17) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 115.90(14) . . ?
N1 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
N1 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 108.54(14) . . ?
C11 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C12 C11 C10 112.67(16) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 115.24(14) . . ?
N1 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 111.02(15) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 114.32(18) . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
B2 B1 B3 60.66(15) . . ?
B2 B1 B4 88.47(16) . . ?
B3 B1 B4 57.99(13) . . ?
B2 B1 B5 57.17(14) . . ?
B3 B1 B5 88.25(16) . . ?
B4 B1 B5 60.33(13) . . ?
B2 B1 H1C 136.0 . . ?
B3 B1 H1C 135.8 . . ?
B4 B1 H1C 135.6 . . ?
B5 B1 H1C 136.0 . . ?
B2 B1 H1D 102.4(18) . . ?
B3 B1 H1D 104.7(18) . . ?
B4 B1 H1D 48.1(17) . . ?
B5 B1 H1D 46.0(18) . . ?
H1C B1 H1D 108.0 . . ?
B5 B2 B1 65.18(16) . . ?
B5 B2 B6 59.84(14) . . ?
B1 B2 B6 91.85(16) . . ?
B5 B2 B3 92.33(16) . . ?
B1 B2 B3 59.81(15) . . ?
B6 B2 B3 60.06(13) . . ?
B5 B2 H2 136.3 . . ?
B1 B2 H2 134.7 . . ?
B6 B2 H2 133.1 . . ?
B3 B2 H2 131.2 . . ?
B1 B3 B4 64.46(15) . . ?
B1 B3 B6 91.37(16) . . ?
B4 B3 B6 59.88(13) . . ?
B1 B3 B2 59.52(16) . . ?
B4 B3 B2 91.52(15) . . ?
B6 B3 B2 59.54(14) . . ?
B1 B3 H3 130.0 . . ?
B4 B3 H3 128.4 . . ?
B6 B3 H3 138.4 . . ?
B2 B3 H3 140.0 . . ?
B6 B4 B3 60.08(14) . . ?
B6 B4 B1 87.56(16) . . ?
B3 B4 B1 57.55(14) . . ?
B6 B4 B5 56.97(13) . . ?
B3 B4 B5 87.76(14) . . ?
B1 B4 B5 59.92(14) . . ?
B6 B4 H4 139.1 . . ?
B3 B4 H4 137.2 . . ?
B1 B4 H4 133.3 . . ?
B5 B4 H4 134.9 . . ?
B6 B4 H1D 101.1(17) . . ?
B3 B4 H1D 101.0(17) . . ?
B1 B4 H1D 44.8(17) . . ?
B5 B4 H1D 45.7(17) . . ?
H4 B4 H1D 107.8 . . ?
B2 B5 B6 60.49(15) . . ?
B2 B5 B1 57.66(15) . . ?
B6 B5 B1 87.96(15) . . ?
B2 B5 B4 88.40(15) . . ?
B6 B5 B4 57.85(13) . . ?
B1 B5 B4 59.75(13) . . ?
B2 B5 H5 137.5 . . ?
B6 B5 H5 135.1 . . ?
B1 B5 H5 136.9 . . ?
B4 B5 H5 134.1 . . ?
B2 B5 H1D 101.6(18) . . ?
B6 B5 H1D 103.9(17) . . ?
B1 B5 H1D 44.7(17) . . ?
B4 B5 H1D 47.7(17) . . ?
H5 B5 H1D 108.4 . . ?
B5 B6 B2 59.66(14) . . ?
B5 B6 B4 65.18(14) . . ?
B2 B6 B4 92.12(17) . . ?
B5 B6 B3 92.42(16) . . ?
B2 B6 B3 60.39(14) . . ?
B4 B6 B3 60.04(13) . . ?
B5 B6 H6 132.8 . . ?
B2 B6 H6 138.6 . . ?
B4 B6 H6 129.2 . . ?
B3 B6 H6 134.6 . . ?

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
C13 N1 C1 C2 52.78(19) . . . . ?
C9 N1 C1 C2 -66.35(19) . . . . ?
C5 N1 C1 C2 172.88(15) . . . . ?
N1 C1 C2 C3 -177.11(15) . . . . ?
C1 C2 C3 C4 178.96(18) . . . . ?
C13 N1 C5 C6 -168.64(14) . . . . ?
C9 N1 C5 C6 -48.90(19) . . . . ?
C1 N1 C5 C6 69.95(18) . . . . ?
N1 C5 C6 C7 -170.31(15) . . . . ?
C5 C6 C7 C8 -173.46(17) . . . . ?
C13 N1 C9 C10 62.96(19) . . . . ?
C5 N1 C9 C10 -57.27(19) . . . . ?
C1 N1 C9 C10 -176.09(15) . . . . ?
N1 C9 C10 C11 175.33(15) . . . . ?
C9 C10 C11 C12 179.47(18) . . . . ?
C9 N1 C13 C14 172.28(14) . . . . ?
C5 N1 C13 C14 -66.22(18) . . . . ?
C1 N1 C13 C14 53.26(19) . . . . ?
N1 C13 C14 C15 177.88(15) . . . . ?
C13 C14 C15 C16 67.9(2) . . . . ?
B3 B1 B2 B5 -108.71(17) . . . . ?
B4 B1 B2 B5 -55.11(14) . . . . ?
B3 B1 B2 B6 -53.38(14) . . . . ?
B4 B1 B2 B6 0.23(16) . . . . ?
B5 B1 B2 B6 55.33(14) . . . . ?
B4 B1 B2 B3 53.61(14) . . . . ?
B5 B1 B2 B3 108.71(17) . . . . ?
B2 B1 B3 B4 108.37(17) . . . . ?
B5 B1 B3 B4 55.60(14) . . . . ?
B2 B1 B3 B6 52.96(15) . . . . ?
B4 B1 B3 B6 -55.41(14) . . . . ?
B5 B1 B3 B6 0.19(16) . . . . ?
B4 B1 B3 B2 -108.37(17) . . . . ?
B5 B1 B3 B2 -52.77(15) . . . . ?
B5 B2 B3 B1 59.35(17) . . . . ?
B6 B2 B3 B1 112.22(18) . . . . ?
B5 B2 B3 B4 0.42(18) . . . . ?
B1 B2 B3 B4 -58.94(16) . . . . ?
B6 B2 B3 B4 53.28(15) . . . . ?
B5 B2 B3 B6 -52.87(16) . . . . ?
B1 B2 B3 B6 -112.22(18) . . . . ?
B1 B3 B4 B6 -107.92(17) . . . . ?
B2 B3 B4 B6 -53.02(16) . . . . ?
B6 B3 B4 B1 107.92(17) . . . . ?
B2 B3 B4 B1 54.90(16) . . . . ?
B1 B3 B4 B5 -55.29(16) . . . . ?
B6 B3 B4 B5 52.64(14) . . . . ?
B2 B3 B4 B5 -0.38(17) . . . . ?
B2 B1 B4 B6 -0.23(16) . . . . ?
B3 B1 B4 B6 55.63(15) . . . . ?
B5 B1 B4 B6 -52.71(14) . . . . ?
B2 B1 B4 B3 -55.85(15) . . . . ?
B5 B1 B4 B3 -108.34(17) . . . . ?
B2 B1 B4 B5 52.48(15) . . . . ?
B3 B1 B4 B5 108.34(17) . . . . ?
B1 B2 B5 B6 108.06(17) . . . . ?
B3 B2 B5 B6 53.04(15) . . . . ?
B6 B2 B5 B1 -108.06(17) . . . . ?
B3 B2 B5 B1 -55.02(15) . . . . ?
B1 B2 B5 B4 54.63(15) . . . . ?
B6 B2 B5 B4 -53.43(14) . . . . ?
B3 B2 B5 B4 -0.39(17) . . . . ?
B3 B1 B5 B2 55.70(16) . . . . ?
B4 B1 B5 B2 109.33(17) . . . . ?
B2 B1 B5 B6 -55.89(15) . . . . ?
B3 B1 B5 B6 -0.19(17) . . . . ?
B4 B1 B5 B6 53.44(14) . . . . ?
B2 B1 B5 B4 -109.33(17) . . . . ?
B3 B1 B5 B4 -53.63(14) . . . . ?
B6 B4 B5 B2 55.64(16) . . . . ?
B3 B4 B5 B2 0.39(17) . . . . ?
B1 B4 B5 B2 -52.90(16) . . . . ?
B3 B4 B5 B6 -55.25(15) . . . . ?
B1 B4 B5 B6 -108.54(18) . . . . ?
B6 B4 B5 B1 108.54(18) . . . . ?
B3 B4 B5 B1 53.29(15) . . . . ?
B1 B5 B6 B2 53.49(16) . . . . ?
B4 B5 B6 B2 108.53(17) . . . . ?
B2 B5 B6 B4 -108.53(17) . . . . ?
B1 B5 B6 B4 -55.04(15) . . . . ?
B2 B5 B6 B3 -53.30(16) . . . . ?
B1 B5 B6 B3 0.19(16) . . . . ?
B4 B5 B6 B3 55.23(14) . . . . ?
B1 B2 B6 B5 -59.69(16) . . . . ?
B3 B2 B6 B5 -112.88(18) . . . . ?
B5 B2 B6 B4 59.45(15) . . . . ?
B1 B2 B6 B4 -0.24(17) . . . . ?
B3 B2 B6 B4 -53.43(14) . . . . ?
B5 B2 B6 B3 112.88(18) . . . . ?
B1 B2 B6 B3 53.19(15) . . . . ?
B3 B4 B6 B5 108.68(16) . . . . ?
B1 B4 B6 B5 55.20(15) . . . . ?
B3 B4 B6 B2 53.71(14) . . . . ?
B1 B4 B6 B2 0.23(16) . . . . ?
B5 B4 B6 B2 -54.98(14) . . . . ?
B1 B4 B6 B3 -53.48(14) . . . . ?
B5 B4 B6 B3 -108.68(16) . . . . ?
B1 B3 B6 B5 -0.21(18) . . . . ?
B4 B3 B6 B5 -59.38(15) . . . . ?
B2 B3 B6 B5 52.74(15) . . . . ?
B1 B3 B6 B2 -52.95(16) . . . . ?
B4 B3 B6 B2 -112.12(17) . . . . ?
B1 B3 B6 B4 59.18(16) . . . . ?
B2 B3 B6 B4 112.12(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_bo4471
_database_code_depnum_ccdc_archive 'CCDC 1523664'
_audit_update_record             
;
2016-12-20 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H38 B12 N4'
_chemical_formula_weight         392.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.600(3)
_cell_length_b                   10.708(3)
_cell_length_c                   11.824(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.996(3)
_cell_angle_gamma                90.00
_cell_volume                     1200.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4521
_cell_measurement_theta_min      1.902
_cell_measurement_theta_max      31.492

_exptl_crystal_description       '[C3-mim]2B12H12'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11724
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         31.50
_reflns_number_total             3973
_reflns_number_gt                3522
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2sigma(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)+(0.0431P)²+0.3560P] 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         3973
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.42627(8) 0.48700(7) 0.83081(6) 0.02221(16) Uani 1 1 d . . .
N2 N 0.54576(8) 0.59694(7) 0.72622(6) 0.02185(16) Uani 1 1 d . . .
B1 B 0.17752(10) 0.47883(9) 0.51592(8) 0.01960(18) Uani 1 1 d . . .
B2 B 0.07639(10) 0.42808(9) 0.62143(8) 0.01948(18) Uani 1 1 d . . .
B3 B 0.10000(10) 0.59066(9) 0.59909(8) 0.01902(18) Uani 1 1 d . . .
B4 B 0.09499(10) 0.61502(9) 0.44930(8) 0.01980(18) Uani 1 1 d . . .
B5 B 0.06803(10) 0.46744(9) 0.37923(8) 0.02036(19) Uani 1 1 d . . .
B6 B 0.05693(10) 0.35214(9) 0.48624(8) 0.01970(18) Uani 1 1 d . . .
C1 C 0.50522(10) 0.40460(9) 0.77737(8) 0.02541(19) Uani 1 1 d . . .
H1 H 0.5067 0.3163 0.7849 0.030 Uiso 1 1 calc R . .
C2 C 0.58017(11) 0.47346(9) 0.71226(8) 0.02516(19) Uani 1 1 d . . .
H2 H 0.6445 0.4426 0.6656 0.030 Uiso 1 1 calc R . .
C3 C 0.45198(10) 0.60251(9) 0.79783(8) 0.02299(18) Uani 1 1 d . . .
H3 H 0.4103 0.6766 0.8215 0.028 Uiso 1 1 calc R . .
C4 C 0.32912(11) 0.45489(10) 0.91009(8) 0.0281(2) Uani 1 1 d . . .
H4A H 0.3396 0.5152 0.9732 0.034 Uiso 1 1 calc R . .
H4B H 0.3507 0.3708 0.9407 0.034 Uiso 1 1 calc R . .
H4C H 0.2320 0.4572 0.8695 0.034 Uiso 1 1 calc R . .
C5 C 0.59216(10) 0.70383(9) 0.66307(8) 0.02435(19) Uani 1 1 d . . .
H5A H 0.6883 0.6878 0.6461 0.029 Uiso 1 1 calc R . .
H5B H 0.5957 0.7798 0.7111 0.029 Uiso 1 1 calc R . .
C6 C 0.49237(11) 0.72510(10) 0.55211(9) 0.0292(2) Uani 1 1 d . . .
H6A H 0.3990 0.7509 0.5695 0.035 Uiso 1 1 calc R . .
H6B H 0.4801 0.6461 0.5082 0.035 Uiso 1 1 calc R . .
C7 C 0.54889(15) 0.82523(12) 0.48029(11) 0.0433(3) Uani 1 1 d . . .
H7A H 0.5684 0.9014 0.5260 0.052 Uiso 1 1 calc R . .
H7B H 0.4786 0.8432 0.4128 0.052 Uiso 1 1 calc R . .
H7C H 0.6360 0.7956 0.4558 0.052 Uiso 1 1 calc R . .
H8 H 0.2948(13) 0.4632(11) 0.5272(10) 0.027(3) Uiso 1 1 d . . .
H9 H 0.1265(13) 0.3809(12) 0.7026(10) 0.030(3) Uiso 1 1 d . . .
H10 H 0.1655(13) 0.6499(11) 0.6652(10) 0.029(3) Uiso 1 1 d . . .
H11 H 0.1568(13) 0.6919(11) 0.4169(10) 0.031(3) Uiso 1 1 d . . .
H12 H 0.1106(13) 0.4460(11) 0.2954(10) 0.028(3) Uiso 1 1 d . . .
H13 H 0.0975(12) 0.2537(11) 0.4785(10) 0.024(3) 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
N1 C3 1.3315(12) . ?
N1 C1 1.3792(12) . ?
N1 C4 1.4629(13) . ?
N2 C3 1.3303(12) . ?
N2 C2 1.3791(12) . ?
N2 C5 1.4731(12) . ?
B1 B2 1.7813(15) . ?
B1 B6 1.7824(14) . ?
B1 B4 1.7832(14) . ?
B1 B3 1.7843(14) . ?
B1 B5 1.7890(14) . ?
B1 H8 1.126(12) . ?
B2 B6 1.7771(14) . ?
B2 B5 1.7806(15) 3_566 ?
B2 B3 1.7807(14) . ?
B2 B4 1.7858(14) 3_566 ?
B2 H9 1.124(12) . ?
B3 B4 1.7835(14) . ?
B3 B5 1.7844(15) 3_566 ?
B3 B6 1.7853(14) 3_566 ?
B3 H10 1.120(12) . ?
B4 B6 1.7830(15) 3_566 ?
B4 B5 1.7843(14) . ?
B4 B2 1.7858(14) 3_566 ?
B4 H11 1.117(12) . ?
B5 B2 1.7807(15) 3_566 ?
B5 B6 1.7829(14) . ?
B5 B3 1.7844(15) 3_566 ?
B5 H12 1.152(12) . ?
B6 B4 1.7830(15) 3_566 ?
B6 B3 1.7853(14) 3_566 ?
B6 H13 1.132(12) . ?
C1 C2 1.3518(14) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5159(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.5197(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
C3 N1 C1 108.65(8) . . ?
C3 N1 C4 124.88(8) . . ?
C1 N1 C4 126.46(8) . . ?
C3 N2 C2 108.53(8) . . ?
C3 N2 C5 125.18(8) . . ?
C2 N2 C5 125.96(8) . . ?
B2 B1 B6 59.82(6) . . ?
B2 B1 B4 107.80(7) . . ?
B6 B1 B4 107.79(7) . . ?
B2 B1 B3 59.92(6) . . ?
B6 B1 B3 107.78(7) . . ?
B4 B1 B3 59.99(6) . . ?
B2 B1 B5 107.72(7) . . ?
B6 B1 B5 59.90(5) . . ?
B4 B1 B5 59.93(5) . . ?
B3 B1 B5 107.87(7) . . ?
B2 B1 H8 121.1(6) . . ?
B6 B1 H8 121.1(6) . . ?
B4 B1 H8 122.8(6) . . ?
B3 B1 H8 122.1(6) . . ?
B5 B1 H8 122.1(6) . . ?
B6 B2 B5 108.14(7) . 3_566 ?
B6 B2 B3 108.17(7) . . ?
B5 B2 B3 60.14(6) 3_566 . ?
B6 B2 B1 60.12(6) . . ?
B5 B2 B1 108.33(7) 3_566 . ?
B3 B2 B1 60.12(6) . . ?
B6 B2 B4 60.06(6) . 3_566 ?
B5 B2 B4 60.04(6) 3_566 3_566 ?
B3 B2 B4 108.21(7) . 3_566 ?
B1 B2 B4 108.30(7) . 3_566 ?
B6 B2 H9 122.2(6) . . ?
B5 B2 H9 121.0(6) 3_566 . ?
B3 B2 H9 121.2(7) . . ?
B1 B2 H9 121.8(6) . . ?
B4 B2 H9 121.6(6) 3_566 . ?
B2 B3 B4 107.82(7) . . ?
B2 B3 B1 59.96(6) . . ?
B4 B3 B1 59.98(6) . . ?
B2 B3 B5 59.93(6) . 3_566 ?
B4 B3 B5 108.00(7) . 3_566 ?
B1 B3 B5 108.03(7) . 3_566 ?
B2 B3 B6 107.67(7) . 3_566 ?
B4 B3 B6 59.95(6) . 3_566 ?
B1 B3 B6 107.86(7) . 3_566 ?
B5 B3 B6 59.93(6) 3_566 3_566 ?
B2 B3 H10 121.4(6) . . ?
B4 B3 H10 122.4(6) . . ?
B1 B3 H10 121.8(6) . . ?
B5 B3 H10 121.2(6) 3_566 . ?
B6 B3 H10 122.2(6) 3_566 . ?
B6 B4 B1 108.00(7) 3_566 . ?
B6 B4 B3 60.08(5) 3_566 . ?
B1 B4 B3 60.03(5) . . ?
B6 B4 B5 107.71(7) 3_566 . ?
B1 B4 B5 60.19(6) . . ?
B3 B4 B5 108.12(7) . . ?
B6 B4 B2 59.73(6) 3_566 3_566 ?
B1 B4 B2 107.98(7) . 3_566 ?
B3 B4 B2 107.88(7) . 3_566 ?
B5 B4 B2 59.84(6) . 3_566 ?
B6 B4 H11 121.0(6) 3_566 . ?
B1 B4 H11 122.1(6) . . ?
B3 B4 H11 121.0(6) . . ?
B5 B4 H11 122.7(6) . . ?
B2 B4 H11 122.0(6) 3_566 . ?
B2 B5 B6 107.78(7) 3_566 . ?
B2 B5 B4 60.12(6) 3_566 . ?
B6 B5 B4 107.72(7) . . ?
B2 B5 B3 59.93(6) 3_566 3_566 ?
B6 B5 B3 60.06(6) . 3_566 ?
B4 B5 B3 108.11(7) . 3_566 ?
B2 B5 B1 107.95(7) 3_566 . ?
B6 B5 B1 59.87(6) . . ?
B4 B5 B1 59.87(5) . . ?
B3 B5 B1 108.10(7) 3_566 . ?
B2 B5 H12 120.1(6) 3_566 . ?
B6 B5 H12 122.7(6) . . ?
B4 B5 H12 122.0(6) . . ?
B3 B5 H12 120.3(6) 3_566 . ?
B1 B5 H12 123.6(6) . . ?
B2 B6 B1 60.06(5) . . ?
B2 B6 B5 108.17(7) . . ?
B1 B6 B5 60.23(6) . . ?
B2 B6 B4 60.21(6) . 3_566 ?
B1 B6 B4 108.37(7) . 3_566 ?
B5 B6 B4 108.09(7) . 3_566 ?
B2 B6 B3 108.18(7) . 3_566 ?
B1 B6 B3 108.35(7) . 3_566 ?
B5 B6 B3 60.01(6) . 3_566 ?
B4 B6 B3 59.98(6) 3_566 3_566 ?
B2 B6 H13 120.6(6) . . ?
B1 B6 H13 120.2(6) . . ?
B5 B6 H13 121.9(6) . . ?
B4 B6 H13 122.2(6) 3_566 . ?
B3 B6 H13 123.0(6) 3_566 . ?
C2 C1 N1 106.95(9) . . ?
C2 C1 H1 126.5 . . ?
N1 C1 H1 126.5 . . ?
C1 C2 N2 107.22(9) . . ?
C1 C2 H2 126.4 . . ?
N2 C2 H2 126.4 . . ?
N2 C3 N1 108.64(8) . . ?
N2 C3 H3 125.7 . . ?
N1 C3 H3 125.7 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 110.80(8) . . ?
N2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 110.92(9) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
B4 B1 B2 B6 100.63(7) . . . . ?
B3 B1 B2 B6 138.15(7) . . . . ?
B5 B1 B2 B6 37.36(6) . . . . ?
B6 B1 B2 B5 -100.83(7) . . . 3_566 ?
B4 B1 B2 B5 -0.20(9) . . . 3_566 ?
B3 B1 B2 B5 37.33(6) . . . 3_566 ?
B5 B1 B2 B5 -63.47(9) . . . 3_566 ?
B6 B1 B2 B3 -138.15(7) . . . . ?
B4 B1 B2 B3 -37.53(6) . . . . ?
B5 B1 B2 B3 -100.79(7) . . . . ?
B6 B1 B2 B4 -37.22(7) . . . 3_566 ?
B4 B1 B2 B4 63.41(9) . . . 3_566 ?
B3 B1 B2 B4 100.93(7) . . . 3_566 ?
B5 B1 B2 B4 0.14(9) . . . 3_566 ?
B6 B2 B3 B4 0.02(9) . . . . ?
B5 B2 B3 B4 -100.89(7) 3_566 . . . ?
B1 B2 B3 B4 37.53(6) . . . . ?
B4 B2 B3 B4 -63.56(9) 3_566 . . . ?
B6 B2 B3 B1 -37.51(6) . . . . ?
B5 B2 B3 B1 -138.42(7) 3_566 . . . ?
B4 B2 B3 B1 -101.08(7) 3_566 . . . ?
B6 B2 B3 B5 100.91(7) . . . 3_566 ?
B1 B2 B3 B5 138.42(7) . . . 3_566 ?
B4 B2 B3 B5 37.34(6) 3_566 . . 3_566 ?
B6 B2 B3 B6 63.30(9) . . . 3_566 ?
B5 B2 B3 B6 -37.61(6) 3_566 . . 3_566 ?
B1 B2 B3 B6 100.81(7) . . . 3_566 ?
B4 B2 B3 B6 -0.28(9) 3_566 . . 3_566 ?
B6 B1 B3 B2 37.28(6) . . . . ?
B4 B1 B3 B2 137.95(7) . . . . ?
B5 B1 B3 B2 100.53(7) . . . . ?
B2 B1 B3 B4 -137.95(7) . . . . ?
B6 B1 B3 B4 -100.68(7) . . . . ?
B5 B1 B3 B4 -37.42(7) . . . . ?
B2 B1 B3 B5 -37.16(6) . . . 3_566 ?
B6 B1 B3 B5 0.12(9) . . . 3_566 ?
B4 B1 B3 B5 100.79(7) . . . 3_566 ?
B5 B1 B3 B5 63.37(9) . . . 3_566 ?
B2 B1 B3 B6 -100.49(7) . . . 3_566 ?
B6 B1 B3 B6 -63.22(9) . . . 3_566 ?
B4 B1 B3 B6 37.46(7) . . . 3_566 ?
B5 B1 B3 B6 0.04(9) . . . 3_566 ?
B2 B1 B4 B6 -0.05(9) . . . 3_566 ?
B6 B1 B4 B6 63.11(9) . . . 3_566 ?
B3 B1 B4 B6 -37.55(6) . . . 3_566 ?
B5 B1 B4 B6 100.52(7) . . . 3_566 ?
B2 B1 B4 B3 37.50(6) . . . . ?
B6 B1 B4 B3 100.66(7) . . . . ?
B5 B1 B4 B3 138.07(7) . . . . ?
B2 B1 B4 B5 -100.57(7) . . . . ?
B6 B1 B4 B5 -37.41(7) . . . . ?
B3 B1 B4 B5 -138.07(7) . . . . ?
B2 B1 B4 B2 -63.20(9) . . . 3_566 ?
B6 B1 B4 B2 -0.03(9) . . . 3_566 ?
B3 B1 B4 B2 -100.69(7) . . . 3_566 ?
B5 B1 B4 B2 37.37(7) . . . 3_566 ?
B2 B3 B4 B6 100.51(7) . . . 3_566 ?
B1 B3 B4 B6 138.03(7) . . . 3_566 ?
B5 B3 B4 B6 37.19(7) 3_566 . . 3_566 ?
B2 B3 B4 B1 -37.52(7) . . . . ?
B5 B3 B4 B1 -100.84(7) 3_566 . . . ?
B6 B3 B4 B1 -138.03(7) 3_566 . . . ?
B2 B3 B4 B5 0.08(9) . . . . ?
B1 B3 B4 B5 37.60(7) . . . . ?
B5 B3 B4 B5 -63.24(9) 3_566 . . . ?
B6 B3 B4 B5 -100.43(7) 3_566 . . . ?
B2 B3 B4 B2 63.34(9) . . . 3_566 ?
B1 B3 B4 B2 100.86(7) . . . 3_566 ?
B5 B3 B4 B2 0.02(9) 3_566 . . 3_566 ?
B6 B3 B4 B2 -37.17(7) 3_566 . . 3_566 ?
B6 B4 B5 B2 37.10(6) 3_566 . . 3_566 ?
B1 B4 B5 B2 138.10(7) . . . 3_566 ?
B3 B4 B5 B2 100.58(7) . . . 3_566 ?
B6 B4 B5 B6 -63.63(9) 3_566 . . . ?
B1 B4 B5 B6 37.38(7) . . . . ?
B3 B4 B5 B6 -0.15(9) . . . . ?
B2 B4 B5 B6 -100.73(7) 3_566 . . . ?
B6 B4 B5 B3 -0.17(9) 3_566 . . 3_566 ?
B1 B4 B5 B3 100.84(7) . . . 3_566 ?
B3 B4 B5 B3 63.31(9) . . . 3_566 ?
B2 B4 B5 B3 -37.26(6) 3_566 . . 3_566 ?
B6 B4 B5 B1 -101.01(7) 3_566 . . . ?
B3 B4 B5 B1 -37.53(7) . . . . ?
B2 B4 B5 B1 -138.10(7) 3_566 . . . ?
B2 B1 B5 B2 63.22(9) . . . 3_566 ?
B6 B1 B5 B2 100.55(8) . . . 3_566 ?
B4 B1 B5 B2 -37.49(7) . . . 3_566 ?
B3 B1 B5 B2 -0.05(9) . . . 3_566 ?
B2 B1 B5 B6 -37.33(7) . . . . ?
B4 B1 B5 B6 -138.04(7) . . . . ?
B3 B1 B5 B6 -100.60(8) . . . . ?
B2 B1 B5 B4 100.72(7) . . . . ?
B6 B1 B5 B4 138.04(7) . . . . ?
B3 B1 B5 B4 37.45(7) . . . . ?
B2 B1 B5 B3 -0.15(9) . . . 3_566 ?
B6 B1 B5 B3 37.18(6) . . . 3_566 ?
B4 B1 B5 B3 -100.86(7) . . . 3_566 ?
B3 B1 B5 B3 -63.42(9) . . . 3_566 ?
B5 B2 B6 B1 101.15(8) 3_566 . . . ?
B3 B2 B6 B1 37.51(6) . . . . ?
B4 B2 B6 B1 138.49(7) 3_566 . . . ?
B5 B2 B6 B5 63.54(9) 3_566 . . . ?
B3 B2 B6 B5 -0.11(9) . . . . ?
B1 B2 B6 B5 -37.62(7) . . . . ?
B4 B2 B6 B5 100.87(7) 3_566 . . . ?
B5 B2 B6 B4 -37.34(7) 3_566 . . 3_566 ?
B3 B2 B6 B4 -100.99(7) . . . 3_566 ?
B1 B2 B6 B4 -138.49(7) . . . 3_566 ?
B5 B2 B6 B3 0.02(9) 3_566 . . 3_566 ?
B3 B2 B6 B3 -63.63(9) . . . 3_566 ?
B1 B2 B6 B3 -101.14(8) . . . 3_566 ?
B4 B2 B6 B3 37.35(7) 3_566 . . 3_566 ?
B4 B1 B6 B2 -100.66(7) . . . . ?
B3 B1 B6 B2 -37.32(6) . . . . ?
B5 B1 B6 B2 -138.08(7) . . . . ?
B2 B1 B6 B5 138.08(7) . . . . ?
B4 B1 B6 B5 37.42(7) . . . . ?
B3 B1 B6 B5 100.76(7) . . . . ?
B2 B1 B6 B4 37.30(6) . . . 3_566 ?
B4 B1 B6 B4 -63.35(9) . . . 3_566 ?
B3 B1 B6 B4 -0.02(9) . . . 3_566 ?
B5 B1 B6 B4 -100.77(7) . . . 3_566 ?
B2 B1 B6 B3 100.86(7) . . . 3_566 ?
B4 B1 B6 B3 0.20(9) . . . 3_566 ?
B3 B1 B6 B3 63.54(9) . . . 3_566 ?
B5 B1 B6 B3 -37.22(6) . . . 3_566 ?
B2 B5 B6 B2 -63.30(9) 3_566 . . . ?
B4 B5 B6 B2 0.16(9) . . . . ?
B3 B5 B6 B2 -100.94(7) 3_566 . . . ?
B1 B5 B6 B2 37.54(7) . . . . ?
B2 B5 B6 B1 -100.84(7) 3_566 . . . ?
B4 B5 B6 B1 -37.38(7) . . . . ?
B3 B5 B6 B1 -138.48(7) 3_566 . . . ?
B2 B5 B6 B4 0.41(9) 3_566 . . 3_566 ?
B4 B5 B6 B4 63.88(9) . . . 3_566 ?
B3 B5 B6 B4 -37.23(6) 3_566 . . 3_566 ?
B1 B5 B6 B4 101.25(7) . . . 3_566 ?
B2 B5 B6 B3 37.64(6) 3_566 . . 3_566 ?
B4 B5 B6 B3 101.10(7) . . . 3_566 ?
B1 B5 B6 B3 138.48(7) . . . 3_566 ?
C3 N1 C1 C2 0.59(10) . . . . ?
C4 N1 C1 C2 -179.82(9) . . . . ?
N1 C1 C2 N2 -0.26(10) . . . . ?
C3 N2 C2 C1 -0.16(11) . . . . ?
C5 N2 C2 C1 -173.87(8) . . . . ?
C2 N2 C3 N1 0.53(10) . . . . ?
C5 N2 C3 N1 174.30(8) . . . . ?
C1 N1 C3 N2 -0.69(10) . . . . ?
C4 N1 C3 N2 179.71(8) . . . . ?
C3 N2 C5 C6 -85.53(11) . . . . ?
C2 N2 C5 C6 87.17(11) . . . . ?
N2 C5 C6 C7 -173.37(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        31.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038
