# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_Et2NCCBBN_dimer
_database_code_depnum_ccdc_archive 'CCDC 1830301'
_audit_update_record             
;
2018-03-16 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 B2 N2'
_chemical_formula_sum            'C28 H48 B2 N2'
_chemical_formula_weight         434.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'

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

_cell_length_a                   13.356(3)
_cell_length_b                   10.8079(18)
_cell_length_c                   18.731(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.739(3)
_cell_angle_gamma                90
_cell_volume                     2637.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5632
_cell_measurement_theta_min      2.5437
_cell_measurement_theta_max      31.0347

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8993
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            21262
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.071
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6021
_reflns_number_gt                4337
_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       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'

_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)+(0.0910P)²+0.2193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6021
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
N1 N 0.04722(11) -0.23716(13) 0.66645(8) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.17586(13) -0.06967(15) 0.71936(9) 0.0174(4) Uani 1 1 d . . . . .
C4 C 0.27227(14) -0.03036(16) 0.57968(9) 0.0209(4) Uani 1 1 d . . . . .
H4 H 0.3271 -0.0396 0.5521 0.025 Uiso 1 1 calc R U . . .
H4A H 0.2520 -0.1145 0.5920 0.025 Uiso 1 1 calc R U . . .
C2 C 0.26631(13) 0.11359(15) 0.77913(9) 0.0174(4) Uani 1 1 d . . . . .
C11 C 0.16643(13) -0.02634(15) 0.86374(9) 0.0178(4) Uani 1 1 d . . . . .
H11 H 0.1058 0.0282 0.8452 0.021 Uiso 1 1 calc R U . . .
C12 C 0.22950(14) 0.02983(16) 0.93550(9) 0.0214(4) Uani 1 1 d . . . . .
H12 H 0.2402 0.1189 0.9272 0.026 Uiso 1 1 calc R U . . .
H12A H 0.1885 0.0237 0.9734 0.026 Uiso 1 1 calc R U . . .
C19 C 0.11519(13) -0.15321(15) 0.69255(9) 0.0182(4) Uani 1 1 d . . . . .
C3 C 0.31685(13) 0.03907(15) 0.65154(9) 0.0192(4) Uani 1 1 d . . . . .
H3 H 0.3701 -0.0144 0.6829 0.023 Uiso 1 1 calc R U . . .
C18 C 0.12748(14) -0.15850(16) 0.87162(10) 0.0220(4) Uani 1 1 d . . . . .
H18 H 0.0878 -0.1586 0.9104 0.026 Uiso 1 1 calc R U . . .
H18A H 0.0800 -0.1820 0.8252 0.026 Uiso 1 1 calc R U . . .
C24 C 0.29010(13) 0.21730(16) 0.80634(9) 0.0187(4) Uani 1 1 d . . . . .
C16 C 0.29613(15) -0.24704(16) 0.84569(10) 0.0246(4) Uani 1 1 d . . . . .
H16 H 0.3554 -0.2981 0.8700 0.030 Uiso 1 1 calc R U . . .
H16A H 0.2691 -0.2830 0.7966 0.030 Uiso 1 1 calc R U . . .
C5 C 0.17924(15) 0.03154(17) 0.52952(10) 0.0241(4) Uani 1 1 d . . . . .
H5 H 0.1466 -0.0287 0.4917 0.029 Uiso 1 1 calc R U . . .
H5A H 0.2037 0.1021 0.5042 0.029 Uiso 1 1 calc R U . . .
B2 B 0.22463(15) 0.06075(17) 0.69335(10) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.39693(14) -0.05741(17) 0.90736(10) 0.0233(4) Uani 1 1 d . . . . .
H14 H 0.4538 -0.1142 0.9287 0.028 Uiso 1 1 calc R U . . .
H14A H 0.4279 0.0209 0.8952 0.028 Uiso 1 1 calc R U . . .
N2 N 0.31292(12) 0.32676(13) 0.83354(8) 0.0203(3) Uani 1 1 d . . . . .
C15 C 0.33489(13) -0.11505(16) 0.83584(9) 0.0197(4) Uani 1 1 d . . . . .
H15 H 0.3794 -0.1179 0.7994 0.024 Uiso 1 1 calc R U . . .
C13 C 0.33490(15) -0.03027(18) 0.96557(10) 0.0255(4) Uani 1 1 d . . . . .
H13 H 0.3757 0.0252 1.0030 0.031 Uiso 1 1 calc R U . . .
H13A H 0.3244 -0.1088 0.9901 0.031 Uiso 1 1 calc R U . . .
C6 C 0.09755(14) 0.07894(17) 0.56956(9) 0.0228(4) Uani 1 1 d . . . . .
H6 H 0.0567 0.0074 0.5799 0.027 Uiso 1 1 calc R U . . .
H6A H 0.0504 0.1351 0.5362 0.027 Uiso 1 1 calc R U . . .
B1 B 0.23700(15) -0.02736(17) 0.80389(10) 0.0166(4) Uani 1 1 d . . . . .
C9 C 0.19010(16) 0.27320(16) 0.63162(10) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.1400 0.3233 0.5964 0.031 Uiso 1 1 calc R U . . .
H9A H 0.2044 0.3177 0.6790 0.031 Uiso 1 1 calc R U . . .
C7 C 0.13994(14) 0.14817(15) 0.64207(9) 0.0200(4) Uani 1 1 d . . . . .
H7 H 0.0824 0.1629 0.6673 0.024 Uiso 1 1 calc R U . . .
C27 C 0.42081(14) 0.36561(17) 0.85774(10) 0.0234(4) Uani 1 1 d . . . . .
H27 H 0.4255 0.4564 0.8523 0.028 Uiso 1 1 calc R U . . .
H27A H 0.4622 0.3263 0.8261 0.028 Uiso 1 1 calc R U . . .
C26 C 0.12671(15) 0.36586(19) 0.82756(12) 0.0316(5) Uani 1 1 d . . . . .
H26 H 0.0787 0.4304 0.8354 0.047 Uiso 1 1 calc R U . . .
H26A H 0.1083 0.3380 0.7766 0.047 Uiso 1 1 calc R U . . .
H26B H 0.1232 0.2958 0.8601 0.047 Uiso 1 1 calc R U . . .
C21 C -0.09007(16) -0.09251(19) 0.68557(12) 0.0328(5) Uani 1 1 d . . . . .
H21 H -0.1647 -0.0816 0.6747 0.049 Uiso 1 1 calc R U . . .
H21A H -0.0638 -0.0943 0.7387 0.049 Uiso 1 1 calc R U . . .
H21B H -0.0585 -0.0236 0.6646 0.049 Uiso 1 1 calc R U . . .
C10 C 0.36578(15) 0.16501(17) 0.64098(10) 0.0250(4) Uani 1 1 d . . . . .
H10 H 0.4024 0.1958 0.6895 0.030 Uiso 1 1 calc R U . . .
H10A H 0.4176 0.1521 0.6112 0.030 Uiso 1 1 calc R U . . .
C20 C -0.06432(14) -0.21189(18) 0.65300(11) 0.0278(4) Uani 1 1 d . . . . .
H20 H -0.0981 -0.2806 0.6736 0.033 Uiso 1 1 calc R U . . .
H20A H -0.0927 -0.2100 0.5995 0.033 Uiso 1 1 calc R U . . .
C25 C 0.23385(15) 0.41708(17) 0.84374(11) 0.0268(4) Uani 1 1 d . . . . .
H25 H 0.2360 0.4891 0.8115 0.032 Uiso 1 1 calc R U . . .
H25A H 0.2509 0.4470 0.8949 0.032 Uiso 1 1 calc R U . . .
C17 C 0.21197(16) -0.25710(17) 0.89027(10) 0.0265(4) Uani 1 1 d . . . . .
H17 H 0.1798 -0.3399 0.8819 0.032 Uiso 1 1 calc R U . . .
H17A H 0.2447 -0.2507 0.9430 0.032 Uiso 1 1 calc R U . . .
C22 C 0.07873(15) -0.35788(16) 0.64158(10) 0.0245(4) Uani 1 1 d . . . . .
H22 H 0.0309 -0.4225 0.6512 0.029 Uiso 1 1 calc R U . . .
H22A H 0.1482 -0.3786 0.6704 0.029 Uiso 1 1 calc R U . . .
C8 C 0.29033(16) 0.26565(17) 0.60411(10) 0.0280(4) Uani 1 1 d . . . . .
H8 H 0.3253 0.3469 0.6121 0.034 Uiso 1 1 calc R U . . .
H8A H 0.2728 0.2501 0.5507 0.034 Uiso 1 1 calc R U . . .
C28 C 0.46446(16) 0.3304(2) 0.93663(11) 0.0346(5) Uani 1 1 d . . . . .
H28 H 0.5361 0.3575 0.9509 0.052 Uiso 1 1 calc R U . . .
H28A H 0.4244 0.3704 0.9681 0.052 Uiso 1 1 calc R U . . .
H28B H 0.4611 0.2404 0.9420 0.052 Uiso 1 1 calc R U . . .
C23 C 0.08006(19) -0.35919(19) 0.56129(11) 0.0384(5) Uani 1 1 d . . . . .
H23 H 0.1014 -0.4411 0.5478 0.058 Uiso 1 1 calc R U . . .
H23A H 0.0112 -0.3406 0.5324 0.058 Uiso 1 1 calc R U . . .
H23B H 0.1285 -0.2967 0.5515 0.058 Uiso 1 1 calc R U . . .


_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 C19 1.300(2) . ?
N1 C22 1.477(2) . ?
N1 C20 1.480(2) . ?
C1 C19 1.243(2) . ?
C1 B2 1.670(3) . ?
C1 B1 1.677(3) . ?
C4 C5 1.536(2) . ?
C4 C3 1.541(2) . ?
C4 H4 0.9900 . ?
C4 H4A 0.9900 . ?
C2 C24 1.243(2) . ?
C2 B1 1.664(2) . ?
C2 B2 1.680(2) . ?
C11 C18 1.538(2) . ?
C11 C12 1.545(2) . ?
C11 B1 1.616(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.540(3) . ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?
C3 C10 1.541(2) . ?
C3 B2 1.616(3) . ?
C3 H3 1.0000 . ?
C18 C17 1.535(3) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C24 N2 1.298(2) . ?
C16 C15 1.542(2) . ?
C16 C17 1.545(3) . ?
C16 H16 0.9900 . ?
C16 H16A 0.9900 . ?
C5 C6 1.541(2) . ?
C5 H5 0.9900 . ?
C5 H5A 0.9900 . ?
B2 C7 1.617(3) . ?
C14 C13 1.536(3) . ?
C14 C15 1.543(2) . ?
C14 H14 0.9900 . ?
C14 H14A 0.9900 . ?
N2 C27 1.473(2) . ?
N2 C25 1.481(2) . ?
C15 B1 1.619(3) . ?
C15 H15 1.0000 . ?
C13 H13 0.9900 . ?
C13 H13A 0.9900 . ?
C6 C7 1.545(2) . ?
C6 H6 0.9900 . ?
C6 H6A 0.9900 . ?
C9 C8 1.539(3) . ?
C9 C7 1.540(2) . ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
C7 H7 1.0000 . ?
C27 C28 1.513(3) . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C26 C25 1.501(3) . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C21 C20 1.499(3) . ?
C21 H21 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C10 C8 1.539(3) . ?
C10 H10 0.9900 . ?
C10 H10A 0.9900 . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
C25 H25 0.9900 . ?
C25 H25A 0.9900 . ?
C17 H17 0.9900 . ?
C17 H17A 0.9900 . ?
C22 C23 1.508(3) . ?
C22 H22 0.9900 . ?
C22 H22A 0.9900 . ?
C8 H8 0.9900 . ?
C8 H8A 0.9900 . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 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
C19 N1 C22 120.73(15) . . ?
C19 N1 C20 121.88(15) . . ?
C22 N1 C20 117.07(14) . . ?
C19 C1 B2 139.19(16) . . ?
C19 C1 B1 135.89(16) . . ?
B2 C1 B1 84.56(12) . . ?
C5 C4 C3 115.26(14) . . ?
C5 C4 H4 108.5 . . ?
C3 C4 H4 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
H4 C4 H4A 107.5 . . ?
C24 C2 B1 139.96(16) . . ?
C24 C2 B2 134.37(16) . . ?
B1 C2 B2 84.65(12) . . ?
C18 C11 C12 114.36(14) . . ?
C18 C11 B1 108.76(13) . . ?
C12 C11 B1 108.47(14) . . ?
C18 C11 H11 108.4 . . ?
C12 C11 H11 108.4 . . ?
B1 C11 H11 108.4 . . ?
C13 C12 C11 115.57(15) . . ?
C13 C12 H12 108.4 . . ?
C11 C12 H12 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
H12 C12 H12A 107.4 . . ?
C1 C19 N1 176.23(19) . . ?
C4 C3 C10 114.26(14) . . ?
C4 C3 B2 107.76(14) . . ?
C10 C3 B2 108.92(14) . . ?
C4 C3 H3 108.6 . . ?
C10 C3 H3 108.6 . . ?
B2 C3 H3 108.6 . . ?
C17 C18 C11 114.79(15) . . ?
C17 C18 H18 108.6 . . ?
C11 C18 H18 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C11 C18 H18A 108.6 . . ?
H18 C18 H18A 107.5 . . ?
C2 C24 N2 178.5(2) . . ?
C15 C16 C17 115.66(15) . . ?
C15 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
H16 C16 H16A 107.4 . . ?
C4 C5 C6 114.27(15) . . ?
C4 C5 H5 108.7 . . ?
C6 C5 H5 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
H5 C5 H5A 107.6 . . ?
C3 B2 C7 107.75(14) . . ?
C3 B2 C1 114.02(14) . . ?
C7 B2 C1 113.56(14) . . ?
C3 B2 C2 112.68(14) . . ?
C7 B2 C2 114.22(14) . . ?
C1 B2 C2 94.37(12) . . ?
C13 C14 C15 115.03(15) . . ?
C13 C14 H14 108.5 . . ?
C15 C14 H14 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
H14 C14 H14A 107.5 . . ?
C24 N2 C27 120.65(15) . . ?
C24 N2 C25 122.62(15) . . ?
C27 N2 C25 116.70(14) . . ?
C16 C15 C14 113.57(14) . . ?
C16 C15 B1 108.71(14) . . ?
C14 C15 B1 108.66(14) . . ?
C16 C15 H15 108.6 . . ?
C14 C15 H15 108.6 . . ?
B1 C15 H15 108.6 . . ?
C14 C13 C12 114.43(15) . . ?
C14 C13 H13 108.7 . . ?
C12 C13 H13 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
H13 C13 H13A 107.6 . . ?
C5 C6 C7 115.30(15) . . ?
C5 C6 H6 108.5 . . ?
C7 C6 H6 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
H6 C6 H6A 107.5 . . ?
C11 B1 C15 107.13(14) . . ?
C11 B1 C2 113.34(14) . . ?
C15 B1 C2 114.74(14) . . ?
C11 B1 C1 114.82(14) . . ?
C15 B1 C1 112.01(14) . . ?
C2 B1 C1 94.70(12) . . ?
C8 C9 C7 115.53(15) . . ?
C8 C9 H9 108.4 . . ?
C7 C9 H9 108.4 . . ?
C8 C9 H9A 108.4 . . ?
C7 C9 H9A 108.4 . . ?
H9 C9 H9A 107.5 . . ?
C9 C7 C6 113.49(14) . . ?
C9 C7 B2 108.74(15) . . ?
C6 C7 B2 108.18(14) . . ?
C9 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
B2 C7 H7 108.8 . . ?
N2 C27 C28 111.65(15) . . ?
N2 C27 H27 109.3 . . ?
C28 C27 H27 109.3 . . ?
N2 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
H27 C27 H27A 108.0 . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C21 H21 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C8 C10 C3 115.31(16) . . ?
C8 C10 H10 108.4 . . ?
C3 C10 H10 108.4 . . ?
C8 C10 H10A 108.4 . . ?
C3 C10 H10A 108.4 . . ?
H10 C10 H10A 107.5 . . ?
N1 C20 C21 113.70(16) . . ?
N1 C20 H20 108.8 . . ?
C21 C20 H20 108.8 . . ?
N1 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
H20 C20 H20A 107.7 . . ?
N2 C25 C26 113.95(15) . . ?
N2 C25 H25 108.8 . . ?
C26 C25 H25 108.8 . . ?
N2 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
H25 C25 H25A 107.7 . . ?
C18 C17 C16 114.46(15) . . ?
C18 C17 H17 108.6 . . ?
C16 C17 H17 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
H17 C17 H17A 107.6 . . ?
N1 C22 C23 112.93(16) . . ?
N1 C22 H22 109.0 . . ?
C23 C22 H22 109.0 . . ?
N1 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
H22 C22 H22A 107.8 . . ?
C9 C8 C10 114.77(15) . . ?
C9 C8 H8 108.6 . . ?
C10 C8 H8 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C10 C8 H8A 108.6 . . ?
H8 C8 H8A 107.6 . . ?
C27 C28 H28 109.5 . . ?
C27 C28 H28A 109.5 . . ?
H28 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 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
C18 C11 C12 C13 68.3(2) . . . . ?
B1 C11 C12 C13 -53.25(19) . . . . ?
C5 C4 C3 C10 -66.4(2) . . . . ?
C5 C4 C3 B2 54.75(19) . . . . ?
C12 C11 C18 C17 -66.45(19) . . . . ?
B1 C11 C18 C17 54.96(19) . . . . ?
C3 C4 C5 C6 -44.9(2) . . . . ?
C4 C3 B2 C7 -62.98(17) . . . . ?
C10 C3 B2 C7 61.48(18) . . . . ?
C4 C3 B2 C1 64.05(18) . . . . ?
C10 C3 B2 C1 -171.49(14) . . . . ?
C4 C3 B2 C2 170.11(13) . . . . ?
C10 C3 B2 C2 -65.43(18) . . . . ?
C19 C1 B2 C3 -79.3(3) . . . . ?
B1 C1 B2 C3 107.36(15) . . . . ?
C19 C1 B2 C7 44.6(3) . . . . ?
B1 C1 B2 C7 -128.69(15) . . . . ?
C19 C1 B2 C2 163.5(2) . . . . ?
B1 C1 B2 C2 -9.87(12) . . . . ?
C24 C2 B2 C3 81.9(2) . . . . ?
B1 C2 B2 C3 -108.38(15) . . . . ?
C24 C2 B2 C7 -41.5(3) . . . . ?
B1 C2 B2 C7 128.23(15) . . . . ?
C24 C2 B2 C1 -159.8(2) . . . . ?
B1 C2 B2 C1 9.94(12) . . . . ?
C17 C16 C15 C14 68.8(2) . . . . ?
C17 C16 C15 B1 -52.3(2) . . . . ?
C13 C14 C15 C16 -67.0(2) . . . . ?
C13 C14 C15 B1 54.2(2) . . . . ?
C15 C14 C13 C12 -43.9(2) . . . . ?
C11 C12 C13 C14 43.5(2) . . . . ?
C4 C5 C6 C7 44.0(2) . . . . ?
C18 C11 B1 C15 -62.97(17) . . . . ?
C12 C11 B1 C15 61.97(17) . . . . ?
C18 C11 B1 C2 169.44(14) . . . . ?
C12 C11 B1 C2 -65.62(18) . . . . ?
C18 C11 B1 C1 62.10(18) . . . . ?
C12 C11 B1 C1 -172.95(14) . . . . ?
C16 C15 B1 C11 61.38(17) . . . . ?
C14 C15 B1 C11 -62.67(17) . . . . ?
C16 C15 B1 C2 -171.85(14) . . . . ?
C14 C15 B1 C2 64.10(18) . . . . ?
C16 C15 B1 C1 -65.37(17) . . . . ?
C14 C15 B1 C1 170.57(13) . . . . ?
C24 C2 B1 C11 39.1(3) . . . . ?
B2 C2 B1 C11 -129.53(15) . . . . ?
C24 C2 B1 C15 -84.4(3) . . . . ?
B2 C2 B1 C15 106.97(15) . . . . ?
C24 C2 B1 C1 158.7(2) . . . . ?
B2 C2 B1 C1 -9.90(12) . . . . ?
C19 C1 B1 C11 -45.3(3) . . . . ?
B2 C1 B1 C11 128.40(15) . . . . ?
C19 C1 B1 C15 77.1(3) . . . . ?
B2 C1 B1 C15 -109.12(15) . . . . ?
C19 C1 B1 C2 -163.8(2) . . . . ?
B2 C1 B1 C2 9.97(12) . . . . ?
C8 C9 C7 C6 -67.7(2) . . . . ?
C8 C9 C7 B2 52.8(2) . . . . ?
C5 C6 C7 C9 67.7(2) . . . . ?
C5 C6 C7 B2 -53.09(19) . . . . ?
C3 B2 C7 C9 -61.39(17) . . . . ?
C1 B2 C7 C9 171.31(14) . . . . ?
C2 B2 C7 C9 64.62(18) . . . . ?
C3 B2 C7 C6 62.29(17) . . . . ?
C1 B2 C7 C6 -65.01(18) . . . . ?
C2 B2 C7 C6 -171.70(14) . . . . ?
C24 N2 C27 C28 -88.0(2) . . . . ?
C25 N2 C27 C28 90.4(2) . . . . ?
C4 C3 C10 C8 67.7(2) . . . . ?
B2 C3 C10 C8 -52.8(2) . . . . ?
C19 N1 C20 C21 -11.4(2) . . . . ?
C22 N1 C20 C21 174.97(16) . . . . ?
C24 N2 C25 C26 6.3(3) . . . . ?
C27 N2 C25 C26 -172.14(15) . . . . ?
C11 C18 C17 C16 -44.2(2) . . . . ?
C15 C16 C17 C18 43.1(2) . . . . ?
C19 N1 C22 C23 -91.6(2) . . . . ?
C20 N1 C22 C23 82.1(2) . . . . ?
C7 C9 C8 C10 -43.2(2) . . . . ?
C3 C10 C8 C9 43.0(2) . . . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.080

_shelxl_version_number           2014-3

