# Electronic Supplementary Material (ESI) for ChemComm.
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 1546101'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '1-butylimidazolium pentaborate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H17 B5 N2 O10'
_chemical_formula_weight         343.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1839(7)
_cell_length_b                   9.3861(7)
_cell_length_c                   9.7709(8)
_cell_angle_alpha                73.615(3)
_cell_angle_beta                 86.252(3)
_cell_angle_gamma                69.954(3)
_cell_volume                     758.64(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4211
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12744
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         27.155
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3358
_reflns_number_gt                2546
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0942P)²+1.2837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     interative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3358
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1846
_refine_ls_wR_factor_gt          0.1674
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.3615(3) 0.3163(3) 0.1115(3) 0.0302(6) Uani 1 1 d . . . . .
C2 C 0.3860(4) 0.3591(4) 0.2231(4) 0.0316(7) Uani 1 1 d . . . . .
H2 H 0.3521 0.4640 0.2311 0.038 Uiso 1 1 calc R U . . .
N3 N 0.4654(3) 0.2314(3) 0.3215(3) 0.0331(6) Uani 1 1 d . . . . .
H3 H 0.5045 0.2278 0.4198 0.040 Uiso 1 1 d R U . . .
C4 C 0.4958(4) 0.1049(4) 0.2735(4) 0.0352(8) Uani 1 1 d . . . . .
H4 H 0.5550 -0.0005 0.3227 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4268(4) 0.1538(4) 0.1416(4) 0.0376(8) Uani 1 1 d . . . . .
H5 H 0.4240 0.0899 0.0825 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2812(4) 0.4191(4) -0.0264(4) 0.0376(8) Uani 1 1 d . . . . .
H6A H 0.1852 0.3966 -0.0363 0.045 Uiso 1 1 calc R U . . .
H6B H 0.3488 0.3928 -0.1052 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2396(4) 0.5922(4) -0.0410(4) 0.0385(8) Uani 1 1 d . . . . .
H7A H 0.3340 0.6147 -0.0258 0.046 Uiso 1 1 calc R U . . .
H7B H 0.1656 0.6212 0.0331 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1671(4) 0.6911(4) -0.1879(4) 0.0384(8) Uani 1 1 d . . . . .
H8A H 0.1620 0.8011 -0.2004 0.046 Uiso 1 1 calc R U . . .
H8B H 0.2366 0.6514 -0.2608 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0075(4) 0.6929(5) -0.2166(4) 0.0433(9) Uani 1 1 d . . . . .
H9A H 0.0102 0.5847 -0.2044 0.065 Uiso 1 1 calc R U . . .
H9B H -0.0273 0.7563 -0.3146 0.065 Uiso 1 1 calc R U . . .
H9C H -0.0646 0.7389 -0.1496 0.065 Uiso 1 1 calc R U . . .
B1 B 0.9012(3) 0.2273(3) 0.6935(3) 0.0137(6) Uani 1 1 d . . . . .
O2 O 0.9795(2) 0.1314(2) 0.83224(19) 0.0149(4) Uani 1 1 d . . . . .
B3 B 1.1273(3) 0.1150(3) 0.8657(3) 0.0145(6) Uani 1 1 d . . . . .
O4 O 1.2070(2) 0.2016(2) 0.77250(19) 0.0160(4) Uani 1 1 d . . . . .
B5 B 1.1301(3) 0.3157(3) 0.6528(3) 0.0150(6) Uani 1 1 d . . . . .
O6 O 0.9814(2) 0.3388(2) 0.61943(19) 0.0150(4) Uani 1 1 d . . . . .
O7 O 0.74225(19) 0.3169(2) 0.71388(19) 0.0150(4) Uani 1 1 d . . . . .
B8 B 0.6172(3) 0.3099(3) 0.6538(3) 0.0144(6) Uani 1 1 d . . . . .
O9 O 0.63353(19) 0.2059(2) 0.57215(19) 0.0152(4) Uani 1 1 d . . . . .
B10 B 0.7829(3) 0.1111(3) 0.5500(3) 0.0145(6) Uani 1 1 d . . . . .
O11 O 0.90951(19) 0.1213(2) 0.60429(19) 0.0150(4) Uani 1 1 d . . . . .
O12 O 1.2026(2) 0.0184(2) 0.9899(2) 0.0212(5) Uani 1 1 d . . . . .
H12 H 1.1455 -0.0291 1.0383 0.025 Uiso 1 1 calc R U . . .
O13 O 1.2101(2) 0.4060(2) 0.5707(2) 0.0194(4) Uani 1 1 d . . . . .
H13 H 1.1493 0.4812 0.5092 0.023 Uiso 1 1 calc R U . . .
O14 O 0.7913(2) 0.0123(2) 0.4698(2) 0.0206(4) Uani 1 1 d . . . . .
H14 H 0.8843 -0.0294 0.4512 0.025 Uiso 1 1 calc R U . . .
O15 O 0.4756(2) 0.4090(2) 0.6741(2) 0.0197(4) Uani 1 1 d . . . . .
H15 H 0.4070 0.3923 0.6344 0.024 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 C2 1.319(4) . ?
N1 C5 1.384(4) . ?
N1 C6 1.484(4) . ?
C2 N3 1.317(4) . ?
C2 H2 0.9500 . ?
N3 C4 1.333(5) . ?
N3 H3 1.0345 . ?
C4 C5 1.359(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.502(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.522(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.504(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
B1 O7 1.447(3) . ?
B1 O2 1.470(3) . ?
B1 O11 1.477(3) . ?
B1 O6 1.481(3) . ?
O2 B3 1.364(3) . ?
B3 O12 1.353(3) . ?
B3 O4 1.389(3) . ?
O4 B5 1.377(3) . ?
B5 O6 1.354(3) . ?
B5 O13 1.366(3) . ?
O7 B8 1.353(3) . ?
B8 O15 1.355(3) . ?
B8 O9 1.391(4) . ?
O9 B10 1.398(3) . ?
B10 O11 1.352(3) . ?
B10 O14 1.354(4) . ?
O12 H12 0.8400 . ?
O13 H13 0.8400 . ?
O14 H14 0.8400 . ?
O15 H15 0.8400 . ?

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
C2 N1 C5 108.5(3) . . ?
C2 N1 C6 127.9(3) . . ?
C5 N1 C6 123.5(3) . . ?
N3 C2 N1 108.3(3) . . ?
N3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 N3 C4 109.9(3) . . ?
C2 N3 H3 126.2 . . ?
C4 N3 H3 123.9 . . ?
N3 C4 C5 107.7(3) . . ?
N3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
C4 C5 N1 105.5(3) . . ?
C4 C5 H5 127.2 . . ?
N1 C5 H5 127.2 . . ?
N1 C6 C7 113.5(3) . . ?
N1 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 111.1(3) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 115.7(3) . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O7 B1 O2 110.0(2) . . ?
O7 B1 O11 111.5(2) . . ?
O2 B1 O11 108.6(2) . . ?
O7 B1 O6 108.6(2) . . ?
O2 B1 O6 110.0(2) . . ?
O11 B1 O6 108.1(2) . . ?
B3 O2 B1 123.2(2) . . ?
O12 B3 O2 122.9(2) . . ?
O12 B3 O4 116.7(2) . . ?
O2 B3 O4 120.4(2) . . ?
B5 O4 B3 119.2(2) . . ?
O6 B5 O13 121.7(2) . . ?
O6 B5 O4 121.4(2) . . ?
O13 B5 O4 116.9(2) . . ?
B5 O6 B1 122.3(2) . . ?
B8 O7 B1 124.3(2) . . ?
O7 B8 O15 117.9(2) . . ?
O7 B8 O9 121.1(2) . . ?
O15 B8 O9 121.1(2) . . ?
B8 O9 B10 118.5(2) . . ?
O11 B10 O14 123.0(2) . . ?
O11 B10 O9 121.2(2) . . ?
O14 B10 O9 115.8(2) . . ?
B10 O11 B1 123.3(2) . . ?
B3 O12 H12 109.5 . . ?
B5 O13 H13 109.5 . . ?
B10 O14 H14 109.5 . . ?
B8 O15 H15 109.5 . . ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 1546100'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'exo-6,exo-9 bis(1-butylimidazole) nido-decaborane'
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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, z+1/2'

_cell_length_a                   10.4108(7)
_cell_length_b                   8.2731(6)
_cell_length_c                   12.8841(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.532(2)
_cell_angle_gamma                90
_cell_volume                     1108.62(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.76

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   0.7137
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.059
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21717
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.462
_diffrn_reflns_theta_max         26.768
_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 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             4568
_reflns_number_gt                4341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.927
_reflns_Friedel_fraction_full    0.937

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0509P)²+0.1601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1951 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.3(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4568
_refine_ls_number_parameters     255
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4692(2) 0.6433(3) 0.54010(17) 0.0131(4) Uani 1 1 d . . . . .
H1 H 0.4193 0.7461 0.5534 0.016 Uiso 1 1 d R U . . .
B2 B 0.39654(19) 0.4502(3) 0.53938(17) 0.0123(4) Uani 1 1 d . . . . .
H2 H 0.2922 0.4328 0.5457 0.015 Uiso 1 1 d R U . . .
B3 B 0.4968(2) 0.5036(3) 0.64814(17) 0.0133(4) Uani 1 1 d . . . . .
H3 H 0.4639 0.5343 0.7217 0.016 Uiso 1 1 d R U . . .
B4 B 0.6262(2) 0.6107(3) 0.59558(17) 0.0133(4) Uani 1 1 d . . . . .
H4 H 0.6774 0.7112 0.6399 0.016 Uiso 1 1 d R U . . .
B5 B 0.4514(2) 0.5300(3) 0.42306(18) 0.0138(4) Uani 1 1 d . . . . .
H5A H 0.5636 0.5287 0.3987 0.017 Uiso 1 1 d R U . . .
H5B H 0.3935 0.5699 0.3566 0.017 Uiso 1 1 d R U . . .
B6 B 0.4584(2) 0.3097(3) 0.45445(18) 0.0146(4) Uani 1 1 d . . . . .
H6 H 0.5585 0.2737 0.4319 0.018 Uiso 1 1 d R U . . .
B7 B 0.4948(2) 0.3036(3) 0.59898(17) 0.0148(4) Uani 1 1 d . . . . .
H7 H 0.4607 0.2106 0.6472 0.018 Uiso 1 1 d R U . . .
B8 B 0.6490(2) 0.4097(3) 0.63634(18) 0.0146(4) Uani 1 1 d . . . . .
H8A H 0.6201 0.2825 0.5868 0.017 Uiso 1 1 d R U . . .
H8B H 0.7037 0.3806 0.7018 0.017 Uiso 1 1 d R U . . .
B9 B 0.7292(2) 0.4971(3) 0.52222(17) 0.0143(4) Uani 1 1 d . . . . .
H9 H 0.7303 0.3979 0.4625 0.017 Uiso 1 1 d R U . . .
B10 B 0.6052(2) 0.6388(3) 0.46152(17) 0.0135(4) Uani 1 1 d . . . . .
H10 H 0.6353 0.7445 0.4167 0.016 Uiso 1 1 d R U . . .
N11 N 0.35309(15) 0.19335(19) 0.40705(13) 0.0144(3) Uani 1 1 d . . . . .
C12 C 0.23707(18) 0.2290(2) 0.36638(15) 0.0154(4) Uani 1 1 d . . . . .
H12 H 0.2000 0.3340 0.3644 0.018 Uiso 1 1 calc R U . . .
N13 N 0.18023(16) 0.09519(19) 0.32858(13) 0.0151(3) Uani 1 1 d . . . . .
C14 C 0.26337(19) -0.0316(2) 0.34573(16) 0.0174(4) Uani 1 1 d . . . . .
H14 H 0.2484 -0.1412 0.3270 0.021 Uiso 1 1 calc R U . . .
C15 C 0.37048(19) 0.0289(2) 0.39435(16) 0.0166(4) Uani 1 1 d . . . . .
H15 H 0.4448 -0.0310 0.4160 0.020 Uiso 1 1 calc R U . . .
C16 C 0.0503(2) 0.0834(2) 0.27847(17) 0.0183(4) Uani 1 1 d . . . . .
H16A H 0.0542 0.0185 0.2141 0.022 Uiso 1 1 calc R U . . .
H16B H 0.0194 0.1930 0.2590 0.022 Uiso 1 1 calc R U . . .
C17 C -0.04386(18) 0.0058(2) 0.35011(17) 0.0177(4) Uani 1 1 d . . . . .
H17A H -0.0051 -0.0942 0.3798 0.021 Uiso 1 1 calc R U . . .
H17B H -0.1226 -0.0251 0.3090 0.021 Uiso 1 1 calc R U . . .
C18 C -0.0808(2) 0.1164(2) 0.43852(18) 0.0211(4) Uani 1 1 d . . . . .
H18A H -0.1260 0.2122 0.4090 0.025 Uiso 1 1 calc R U . . .
H18B H -0.0016 0.1545 0.4762 0.025 Uiso 1 1 calc R U . . .
C19 C -0.1669(2) 0.0339(3) 0.5154(2) 0.0276(5) Uani 1 1 d . . . . .
H19A H -0.2480 0.0021 0.4796 0.041 Uiso 1 1 calc R U . . .
H19B H -0.1846 0.1090 0.5718 0.041 Uiso 1 1 calc R U . . .
H19C H -0.1234 -0.0623 0.5441 0.041 Uiso 1 1 calc R U . . .
N20 N 0.87103(15) 0.55565(19) 0.53808(13) 0.0139(3) Uani 1 1 d . . . . .
C21 C 0.93430(18) 0.5872(2) 0.62771(16) 0.0157(4) Uani 1 1 d . . . . .
H21 H 0.8989 0.5792 0.6942 0.019 Uiso 1 1 calc R U . . .
N22 N 1.05500(15) 0.63169(19) 0.61047(13) 0.0147(3) Uani 1 1 d . . . . .
C23 C 1.06987(18) 0.6282(2) 0.50506(16) 0.0158(4) Uani 1 1 d . . . . .
H23 H 1.1456 0.6544 0.4701 0.019 Uiso 1 1 calc R U . . .
C24 C 0.95567(19) 0.5802(2) 0.46035(16) 0.0161(4) Uani 1 1 d . . . . .
H24 H 0.9373 0.5659 0.3881 0.019 Uiso 1 1 calc R U . . .
C25 C 1.15024(18) 0.6844(2) 0.69187(16) 0.0178(4) Uani 1 1 d . . . . .
H25A H 1.2379 0.6709 0.6664 0.021 Uiso 1 1 calc R U . . .
H25B H 1.1429 0.6154 0.7541 0.021 Uiso 1 1 calc R U . . .
C26 C 1.1299(2) 0.8612(3) 0.72175(16) 0.0185(4) Uani 1 1 d . . . . .
H26A H 1.0380 0.8771 0.7358 0.022 Uiso 1 1 calc R U . . .
H26B H 1.1805 0.8837 0.7870 0.022 Uiso 1 1 calc R U . . .
C27 C 1.1676(2) 0.9839(3) 0.63995(17) 0.0199(4) Uani 1 1 d . . . . .
H27A H 1.2608 0.9746 0.6290 0.024 Uiso 1 1 calc R U . . .
H27B H 1.1209 0.9591 0.5733 0.024 Uiso 1 1 calc R U . . .
C28 C 1.1371(2) 1.1559(3) 0.67198(18) 0.0265(5) Uani 1 1 d . . . . .
H28A H 1.0448 1.1657 0.6824 0.040 Uiso 1 1 calc R U . . .
H28B H 1.1616 1.2308 0.6174 0.040 Uiso 1 1 calc R U . . .
H28C H 1.1853 1.1820 0.7369 0.040 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
B1 B2 1.767(3) . ?
B1 B4 1.775(3) . ?
B1 B10 1.776(3) . ?
B1 B5 1.778(3) . ?
B1 B3 1.822(3) . ?
B1 H1 1.0151 . ?
B2 B6 1.740(3) . ?
B2 B7 1.743(3) . ?
B2 B5 1.756(3) . ?
B2 B3 1.766(3) . ?
B2 H2 1.1024 . ?
B3 B4 1.771(3) . ?
B3 B7 1.772(3) . ?
B3 B8 1.777(3) . ?
B3 H3 1.0525 . ?
B4 B9 1.737(3) . ?
B4 B10 1.747(3) . ?
B4 B8 1.756(3) . ?
B4 H4 1.1290 . ?
B5 B6 1.868(3) . ?
B5 B10 1.883(3) . ?
B5 H5A 1.2230 . ?
B5 H5B 1.0770 . ?
B6 N11 1.563(3) . ?
B6 B7 1.885(3) . ?
B6 H6 1.1338 . ?
B7 B8 1.874(3) . ?
B7 H7 1.0600 . ?
B7 H8A 1.3320 . ?
B8 B9 1.868(3) . ?
B8 H8A 1.2603 . ?
B8 H8B 1.0257 . ?
B9 N20 1.558(3) . ?
B9 B10 1.888(3) . ?
B9 H9 1.1255 . ?
B10 H5A 1.2809 . ?
B10 H10 1.1018 . ?
N11 C12 1.328(2) . ?
N11 C15 1.383(3) . ?
C12 N13 1.337(2) . ?
C12 H12 0.9500 . ?
N13 C14 1.372(3) . ?
N13 C16 1.476(2) . ?
C14 C15 1.351(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.518(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.523(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N20 C21 1.330(3) . ?
N20 C24 1.378(3) . ?
C21 N22 1.337(3) . ?
C21 H21 0.9500 . ?
N22 C23 1.374(3) . ?
N22 C25 1.477(2) . ?
C23 C24 1.357(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.530(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.527(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.518(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
B2 B1 B4 104.53(14) . . ?
B2 B1 B10 109.24(15) . . ?
B4 B1 B10 58.93(12) . . ?
B2 B1 B5 59.38(12) . . ?
B4 B1 B5 108.72(15) . . ?
B10 B1 B5 63.98(12) . . ?
B2 B1 B3 58.93(12) . . ?
B4 B1 B3 58.97(12) . . ?
B10 B1 B3 108.62(15) . . ?
B5 B1 B3 108.70(15) . . ?
B2 B1 H1 122.4 . . ?
B4 B1 H1 121.9 . . ?
B10 B1 H1 122.7 . . ?
B5 B1 H1 123.4 . . ?
B3 B1 H1 117.8 . . ?
B6 B2 B7 65.52(13) . . ?
B6 B2 B5 64.60(13) . . ?
B7 B2 B5 115.51(15) . . ?
B6 B2 B3 116.36(15) . . ?
B7 B2 B3 60.64(12) . . ?
B5 B2 B3 112.32(15) . . ?
B6 B2 B1 115.92(15) . . ?
B7 B2 B1 112.56(15) . . ?
B5 B2 B1 60.62(12) . . ?
B3 B2 B1 62.08(12) . . ?
B6 B2 H2 110.6 . . ?
B7 B2 H2 115.9 . . ?
B5 B2 H2 118.1 . . ?
B3 B2 H2 121.6 . . ?
B1 B2 H2 122.8 . . ?
B2 B3 B4 104.75(15) . . ?
B2 B3 B7 59.04(12) . . ?
B4 B3 B7 109.12(15) . . ?
B2 B3 B8 108.71(15) . . ?
B4 B3 B8 59.34(12) . . ?
B7 B3 B8 63.73(12) . . ?
B2 B3 B1 58.99(12) . . ?
B4 B3 B1 59.19(12) . . ?
B7 B3 B1 108.68(15) . . ?
B8 B3 B1 108.84(15) . . ?
B2 B3 H3 124.7 . . ?
B4 B3 H3 120.5 . . ?
B7 B3 H3 123.2 . . ?
B8 B3 H3 120.6 . . ?
B1 B3 H3 119.2 . . ?
B9 B4 B10 65.63(13) . . ?
B9 B4 B8 64.65(13) . . ?
B10 B4 B8 115.52(16) . . ?
B9 B4 B3 115.85(15) . . ?
B10 B4 B3 112.36(16) . . ?
B8 B4 B3 60.50(12) . . ?
B9 B4 B1 116.29(16) . . ?
B10 B4 B1 60.58(12) . . ?
B8 B4 B1 111.99(15) . . ?
B3 B4 B1 61.84(12) . . ?
B9 B4 H4 112.6 . . ?
B10 B4 H4 116.0 . . ?
B8 B4 H4 119.4 . . ?
B3 B4 H4 121.6 . . ?
B1 B4 H4 119.8 . . ?
B2 B5 B1 60.01(12) . . ?
B2 B5 B6 57.27(12) . . ?
B1 B5 B6 109.22(15) . . ?
B2 B5 B10 105.06(15) . . ?
B1 B5 B10 57.96(12) . . ?
B6 B5 B10 112.63(15) . . ?
B2 B5 H5A 124.5 . . ?
B1 B5 H5A 99.1 . . ?
B6 B5 H5A 91.1 . . ?
B10 B5 H5A 42.4 . . ?
B2 B5 H5B 127.0 . . ?
B1 B5 H5B 123.1 . . ?
B6 B5 H5B 119.1 . . ?
B10 B5 H5B 120.1 . . ?
H5A B5 H5B 107.8 . . ?
N11 B6 B2 112.63(15) . . ?
N11 B6 B5 119.77(16) . . ?
B2 B6 B5 58.13(12) . . ?
N11 B6 B7 118.49(15) . . ?
B2 B6 B7 57.33(12) . . ?
B5 B6 B7 104.13(14) . . ?
N11 B6 H6 112.0 . . ?
B2 B6 H6 134.9 . . ?
B5 B6 H6 103.2 . . ?
B7 B6 H6 95.7 . . ?
B2 B7 B3 60.32(12) . . ?
B2 B7 B8 105.47(14) . . ?
B3 B7 B8 58.28(12) . . ?
B2 B7 B6 57.15(11) . . ?
B3 B7 B6 109.09(15) . . ?
B8 B7 B6 111.97(15) . . ?
B2 B7 H7 123.9 . . ?
B3 B7 H7 117.9 . . ?
B8 B7 H7 119.7 . . ?
B6 B7 H7 122.7 . . ?
B2 B7 H8A 126.7 . . ?
B3 B7 H8A 99.7 . . ?
B8 B7 H8A 42.2 . . ?
B6 B7 H8A 92.5 . . ?
H7 B7 H8A 109.2 . . ?
B4 B8 B3 60.15(12) . . ?
B4 B8 B9 57.17(12) . . ?
B3 B8 B9 109.23(14) . . ?
B4 B8 B7 105.28(14) . . ?
B3 B8 B7 57.99(12) . . ?
B9 B8 B7 112.76(15) . . ?
B4 B8 H8A 127.8 . . ?
B3 B8 H8A 102.4 . . ?
B9 B8 H8A 91.7 . . ?
B7 B8 H8A 45.3 . . ?
B4 B8 H8B 122.1 . . ?
B3 B8 H8B 119.8 . . ?
B9 B8 H8B 119.2 . . ?
B7 B8 H8B 122.6 . . ?
H8A B8 H8B 109.4 . . ?
N20 B9 B4 111.40(15) . . ?
N20 B9 B8 118.09(15) . . ?
B4 B9 B8 58.18(12) . . ?
N20 B9 B10 119.22(15) . . ?
B4 B9 B10 57.44(12) . . ?
B8 B9 B10 104.17(14) . . ?
N20 B9 H9 106.1 . . ?
B4 B9 H9 142.3 . . ?
B8 B9 H9 105.9 . . ?
B10 B9 H9 101.3 . . ?
B4 B10 B1 60.49(12) . . ?
B4 B10 B5 105.33(15) . . ?
B1 B10 B5 58.05(12) . . ?
B4 B10 B9 56.93(12) . . ?
B1 B10 B9 108.95(15) . . ?
B5 B10 B9 111.74(14) . . ?
B4 B10 H5A 123.7 . . ?
B1 B10 H5A 96.9 . . ?
B5 B10 H5A 40.1 . . ?
B9 B10 H5A 91.5 . . ?
B4 B10 H10 126.7 . . ?
B1 B10 H10 122.3 . . ?
B5 B10 H10 120.0 . . ?
B9 B10 H10 120.3 . . ?
H5A B10 H10 109.2 . . ?
C12 N11 C15 107.06(16) . . ?
C12 N11 B6 128.86(16) . . ?
C15 N11 B6 123.97(16) . . ?
N11 C12 N13 109.86(17) . . ?
N11 C12 H12 125.1 . . ?
N13 C12 H12 125.1 . . ?
C12 N13 C14 107.97(16) . . ?
C12 N13 C16 126.59(17) . . ?
C14 N13 C16 125.43(17) . . ?
C15 C14 N13 107.07(17) . . ?
C15 C14 H14 126.5 . . ?
N13 C14 H14 126.5 . . ?
C14 C15 N11 108.03(17) . . ?
C14 C15 H15 126.0 . . ?
N11 C15 H15 126.0 . . ?
N13 C16 C17 111.45(16) . . ?
N13 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
N13 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 113.06(17) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 113.07(17) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 N20 C24 107.11(16) . . ?
C21 N20 B9 127.21(17) . . ?
C24 N20 B9 125.66(16) . . ?
N20 C21 N22 110.05(18) . . ?
N20 C21 H21 125.0 . . ?
N22 C21 H21 125.0 . . ?
C21 N22 C23 107.82(16) . . ?
C21 N22 C25 124.73(18) . . ?
C23 N22 C25 127.35(17) . . ?
C24 C23 N22 106.90(17) . . ?
C24 C23 H23 126.5 . . ?
N22 C23 H23 126.5 . . ?
C23 C24 N20 108.12(18) . . ?
C23 C24 H24 125.9 . . ?
N20 C24 H24 125.9 . . ?
N22 C25 C26 111.40(16) . . ?
N22 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N22 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 114.79(18) . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 111.83(18) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.150
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 1546099'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'exo-6,exo-9 bis(1-ethylimidazole) nido-decaboran'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H28 B10 N4'
_chemical_formula_weight         312.46

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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   10.0069(8)
_cell_length_b                   13.2066(10)
_cell_length_c                   14.6031(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1929.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      31.20

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   0.6508
_exptl_transmission_factor_max   0.7462
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39969
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.554
_diffrn_reflns_theta_max         31.270
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3129
_reflns_number_gt                2673
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0738P)²+0.4588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     interative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.058(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3129
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.43883(9) 0.54607(7) 0.70385(7) 0.01364(19) Uani 1 1 d . . . . .
H1 H 0.4030 0.6206 0.6787 0.016 Uiso 1 1 d R U . . .
B2 B 0.46951(9) 0.43905(7) 0.63246(6) 0.01371(19) Uani 1 1 d . . . . .
H2A H 0.4511 0.4433 0.5623 0.016 Uiso 1 1 d R U . . .
H2B H 0.3998 0.3752 0.6717 0.016 Uiso 1 1 d R U . . .
B3 B 0.60357(9) 0.50269(7) 0.68527(6) 0.01308(18) Uani 1 1 d . . . . .
H3 H 0.6685 0.5426 0.6407 0.016 Uiso 1 1 d R U . . .
B4 B 0.66942(9) 0.44053(7) 0.78086(7) 0.01369(19) Uani 1 1 d . . . . .
H4 H 0.7685 0.4421 0.8037 0.016 Uiso 1 1 d R U . . .
B5 B 0.62273(9) 0.37224(7) 0.67295(6) 0.01272(18) Uani 1 1 d . . . . .
H5 H 0.5859 0.2993 0.7014 0.015 Uiso 1 1 d R U . . .
N6 N 0.73481(7) 0.34679(5) 0.60302(5) 0.01389(17) Uani 1 1 d . . . . .
C7 C 0.74891(8) 0.38237(6) 0.51831(6) 0.01397(18) Uani 1 1 d . . . . .
H7 H 0.6916 0.4305 0.4901 0.017 Uiso 1 1 calc R U . . .
N8 N 0.85618(7) 0.33998(5) 0.47871(5) 0.01502(17) Uani 1 1 d . . . . .
C9 C 0.91336(10) 0.27443(7) 0.54099(7) 0.0211(2) Uani 1 1 d . . . . .
H9 H 0.9908 0.2341 0.5318 0.025 Uiso 1 1 calc R U . . .
C10 C 0.83763(9) 0.27875(7) 0.61801(7) 0.0198(2) Uani 1 1 d . . . . .
H10 H 0.8526 0.2415 0.6727 0.024 Uiso 1 1 calc R U . . .
C11 C 0.90514(9) 0.36104(7) 0.38571(6) 0.01698(19) Uani 1 1 d . . . . .
H11A H 0.8353 0.3977 0.3510 0.020 Uiso 1 1 calc R U . . .
H11B H 0.9227 0.2962 0.3538 0.020 Uiso 1 1 calc R U . . .
C12 C 1.03142(11) 0.42354(10) 0.38687(7) 0.0314(3) Uani 1 1 d . . . . .
H12A H 1.0125 0.4901 0.4135 0.047 Uiso 1 1 calc R U . . .
H12B H 1.0644 0.4320 0.3241 0.047 Uiso 1 1 calc R U . . .
H12C H 1.0994 0.3891 0.4238 0.047 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
B1 B3 1.7662(13) . ?
B1 B3 1.7691(13) 3_656 ?
B1 B4 1.7794(13) 3_656 ?
B1 B2 1.7830(13) . ?
B1 B1 1.8208(19) 3_656 ?
B1 H1 1.1095 . ?
B2 B3 1.7610(13) . ?
B2 B5 1.8653(13) . ?
B2 B4 1.8803(13) 3_656 ?
B2 H2A 1.0426 . ?
B2 H2B 1.2353 . ?
B3 B5 1.7428(13) . ?
B3 B4 1.7484(13) . ?
B3 B1 1.7692(13) 3_656 ?
B3 H3 1.0598 . ?
B4 B1 1.7794(13) 3_656 ?
B4 B5 1.8748(13) . ?
B4 B2 1.8802(13) 3_656 ?
B4 H4 1.0462 . ?
B5 N6 1.5536(11) . ?
B5 H5 1.1117 . ?
N6 C7 1.3309(11) . ?
N6 C10 1.3835(11) . ?
C7 N8 1.3417(10) . ?
C7 H7 0.9500 . ?
N8 C9 1.3799(12) . ?
N8 C11 1.4703(11) . ?
C9 C10 1.3574(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.5095(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
B3 B1 B3 105.04(6) . 3_656 ?
B3 B1 B4 109.47(6) . 3_656 ?
B3 B1 B4 59.04(5) 3_656 3_656 ?
B3 B1 B2 59.49(5) . . ?
B3 B1 B2 108.65(6) 3_656 . ?
B4 B1 B2 63.72(5) 3_656 . ?
B3 B1 B1 59.08(6) . 3_656 ?
B3 B1 B1 58.92(6) 3_656 3_656 ?
B4 B1 B1 108.45(6) 3_656 3_656 ?
B2 B1 B1 108.49(6) . 3_656 ?
B3 B1 H1 122.6 . . ?
B3 B1 H1 120.8 3_656 . ?
B4 B1 H1 122.6 3_656 . ?
B2 B1 H1 124.4 . . ?
B1 B1 H1 117.5 3_656 . ?
B3 B2 B1 59.78(5) . . ?
B3 B2 B5 57.36(5) . . ?
B1 B2 B5 109.34(6) . . ?
B3 B2 B4 105.27(6) . 3_656 ?
B1 B2 B4 58.05(5) . 3_656 ?
B5 B2 B4 113.53(6) . 3_656 ?
B3 B2 H2A 122.6 . . ?
B1 B2 H2A 120.1 . . ?
B5 B2 H2A 118.8 . . ?
B4 B2 H2A 122.0 3_656 . ?
B3 B2 H2B 123.6 . . ?
B1 B2 H2B 99.9 . . ?
B5 B2 H2B 89.7 . . ?
B4 B2 H2B 43.7 3_656 . ?
H2A B2 H2B 113.1 . . ?
B5 B3 B4 64.96(5) . . ?
B5 B3 B2 64.33(5) . . ?
B4 B3 B2 114.37(6) . . ?
B5 B3 B1 116.06(6) . . ?
B4 B3 B1 112.42(7) . . ?
B2 B3 B1 60.73(5) . . ?
B5 B3 B1 116.17(7) . 3_656 ?
B4 B3 B1 60.77(5) . 3_656 ?
B2 B3 B1 111.88(6) . 3_656 ?
B1 B3 B1 62.00(6) . 3_656 ?
B5 B3 H3 111.1 . . ?
B4 B3 H3 119.5 . . ?
B2 B3 H3 115.8 . . ?
B1 B3 H3 120.4 . . ?
B1 B3 H3 123.2 3_656 . ?
B3 B4 B1 60.19(5) . 3_656 ?
B3 B4 B5 57.38(5) . . ?
B1 B4 B5 109.31(6) 3_656 . ?
B3 B4 B2 105.29(6) . 3_656 ?
B1 B4 B2 58.24(5) 3_656 3_656 ?
B5 B4 B2 112.13(6) . 3_656 ?
B3 B4 H4 127.0 . . ?
B1 B4 H4 121.4 3_656 . ?
B5 B4 H4 120.9 . . ?
B2 B4 H4 119.1 3_656 . ?
N6 B5 B3 111.17(6) . . ?
N6 B5 B2 119.17(7) . . ?
B3 B5 B2 58.31(5) . . ?
N6 B5 B4 118.47(7) . . ?
B3 B5 B4 57.66(5) . . ?
B2 B5 B4 104.11(6) . . ?
N6 B5 H5 107.3 . . ?
B3 B5 H5 141.4 . . ?
B2 B5 H5 104.8 . . ?
B4 B5 H5 100.7 . . ?
C7 N6 C10 107.31(7) . . ?
C7 N6 B5 127.68(7) . . ?
C10 N6 B5 124.99(7) . . ?
N6 C7 N8 109.77(7) . . ?
N6 C7 H7 125.1 . . ?
N8 C7 H7 125.1 . . ?
C7 N8 C9 108.02(8) . . ?
C7 N8 C11 125.86(7) . . ?
C9 N8 C11 126.11(7) . . ?
C10 C9 N8 106.76(8) . . ?
C10 C9 H9 126.6 . . ?
N8 C9 H9 126.6 . . ?
C9 C10 N6 108.14(8) . . ?
C9 C10 H10 125.9 . . ?
N6 C10 H10 125.9 . . ?
N8 C11 C12 111.84(8) . . ?
N8 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N8 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
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 . . ?

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_ti20
_database_code_depnum_ccdc_archive 'CCDC 1546098'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'exo-6,exo-9 bis(1-methylimidazole) nido-decaborane'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H24 B10 N4'
_chemical_formula_weight         284.41

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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.4298(6)
_cell_length_b                   13.7626(14)
_cell_length_c                   16.0828(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.902(3)
_cell_angle_gamma                90
_cell_volume                     1614.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4262
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   0.6643
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31581
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3704
_reflns_number_gt                3110
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0432P)²+5.9638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     interative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3704
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2226
_refine_ls_wR_factor_gt          0.2172
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.0163(4) 0.6958(3) 0.6892(2) 0.0145(7) Uani 1 1 d . . . . .
H1 H -0.1314 0.7180 0.6748 0.017 Uiso 1 1 d R U . . .
B2 B 0.1336(4) 0.6999(2) 0.7950(2) 0.0122(6) Uani 1 1 d . . . . .
H2 H 0.0630 0.7208 0.8470 0.015 Uiso 1 1 d R U . . .
B3 B 0.1924(4) 0.7869(2) 0.7246(2) 0.0134(6) Uani 1 1 d . . . . .
H3 H 0.1577 0.8680 0.7290 0.016 Uiso 1 1 d R U . . .
B4 B 0.1857(4) 0.7221(2) 0.6290(2) 0.0133(6) Uani 1 1 d . . . . .
H4 H 0.1507 0.7576 0.5721 0.016 Uiso 1 1 d R U . . .
B5 B 0.0802(5) 0.5874(2) 0.7475(2) 0.0144(6) Uani 1 1 d . . . . .
H5A H 0.1858 0.5428 0.7016 0.017 Uiso 1 1 d R U . . .
H5B H -0.0259 0.5457 0.7603 0.017 Uiso 1 1 d R U . . .
B6 B 0.2953(5) 0.6091(2) 0.8271(2) 0.0137(6) Uani 1 1 d . . . . .
H6 H 0.3851 0.5631 0.7982 0.016 Uiso 1 1 d R U . . .
B7 B 0.3648(4) 0.7344(2) 0.8043(2) 0.0136(6) Uani 1 1 d . . . . .
H7A H 0.4774 0.7023 0.7600 0.016 Uiso 1 1 d R U . . .
H7B H 0.4383 0.7830 0.8567 0.016 Uiso 1 1 d R U . . .
B8 B 0.3980(5) 0.7505(2) 0.6916(2) 0.0136(6) Uani 1 1 d . . . . .
H8 H 0.4799 0.8076 0.6741 0.016 Uiso 1 1 d R U . . .
B9 B 0.3548(4) 0.6350(2) 0.6289(2) 0.0133(6) Uani 1 1 d . . . . .
H9 H 0.4207 0.5809 0.6646 0.016 Uiso 1 1 d R U . . .
B10 B 0.1134(5) 0.6017(2) 0.6359(2) 0.0151(7) Uani 1 1 d . . . . .
H10 H 0.0278 0.5625 0.5851 0.018 Uiso 1 1 d R U . . .
N11 N 0.2877(3) 0.57738(18) 0.91962(16) 0.0142(5) Uani 1 1 d . . . . .
C12 C 0.2546(4) 0.4867(2) 0.94130(19) 0.0152(6) Uani 1 1 d . . . . .
H12 H 0.2398 0.4327 0.9038 0.018 Uiso 1 1 calc R U . . .
N13 N 0.2453(4) 0.48263(19) 1.02324(16) 0.0164(5) Uani 1 1 d . . . . .
C14 C 0.2766(4) 0.5747(2) 1.0563(2) 0.0202(7) Uani 1 1 d . . . . .
H14 H 0.2803 0.5936 1.1134 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3012(4) 0.6335(2) 0.99136(19) 0.0184(6) Uani 1 1 d . . . . .
H15 H 0.3237 0.7015 0.9949 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2092(5) 0.3954(2) 1.0695(2) 0.0217(7) Uani 1 1 d . . . . .
H16A H 0.1471 0.3469 1.0294 0.033 Uiso 1 1 calc R U . . .
H16B H 0.1308 0.4122 1.1100 0.033 Uiso 1 1 calc R U . . .
H16C H 0.3253 0.3687 1.0999 0.033 Uiso 1 1 calc R U . . .
N17 N 0.4094(3) 0.62826(17) 0.54064(15) 0.0122(5) Uani 1 1 d . . . . .
C18 C 0.2949(4) 0.6234(2) 0.46618(18) 0.0136(6) Uani 1 1 d . . . . .
H18 H 0.1651 0.6277 0.4582 0.016 Uiso 1 1 calc R U . . .
N19 N 0.3904(3) 0.61155(18) 0.40488(16) 0.0140(5) Uani 1 1 d . . . . .
C20 C 0.5744(4) 0.6085(2) 0.43997(19) 0.0145(6) Uani 1 1 d . . . . .
H20 H 0.6733 0.6005 0.4108 0.017 Uiso 1 1 calc R U . . .
C21 C 0.5856(4) 0.6192(2) 0.52545(19) 0.0139(6) Uani 1 1 d . . . . .
H21 H 0.6951 0.6203 0.5669 0.017 Uiso 1 1 calc R U . . .
C22 C 0.3105(4) 0.6033(2) 0.31439(18) 0.0173(6) Uani 1 1 d . . . . .
H22A H 0.1765 0.6018 0.3070 0.026 Uiso 1 1 calc R U . . .
H22B H 0.3536 0.5433 0.2918 0.026 Uiso 1 1 calc R U . . .
H22C H 0.3479 0.6592 0.2840 0.026 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
B1 B2 1.761(5) . ?
B1 B4 1.764(5) . ?
B1 B5 1.779(5) . ?
B1 B10 1.779(5) . ?
B1 B3 1.823(5) . ?
B1 H1 1.1201 . ?
B2 B5 1.740(5) . ?
B2 B6 1.742(5) . ?
B2 B3 1.759(5) . ?
B2 B7 1.761(5) . ?
B2 H2 1.1060 . ?
B3 B4 1.769(5) . ?
B3 B8 1.781(5) . ?
B3 B7 1.785(5) . ?
B3 H3 1.1511 . ?
B4 B9 1.737(5) . ?
B4 B8 1.748(5) . ?
B4 B10 1.752(5) . ?
B4 H4 1.0264 . ?
B5 B10 1.867(5) . ?
B5 B6 1.873(5) . ?
B5 H5A 1.3245 . ?
B5 H5B 1.0272 . ?
B6 N11 1.563(4) . ?
B6 B7 1.856(5) . ?
B6 H6 1.0859 . ?
B7 B8 1.888(5) . ?
B7 H7A 1.2767 . ?
B7 H7B 1.1316 . ?
B8 B9 1.876(5) . ?
B8 H7A 1.3233 . ?
B8 H8 1.0637 . ?
B9 N17 1.551(4) . ?
B9 B10 1.875(5) . ?
B9 H9 1.0096 . ?
B10 H5A 1.3596 . ?
B10 H10 1.0795 . ?
N11 C12 1.332(4) . ?
N11 C15 1.377(4) . ?
C12 N13 1.334(4) . ?
C12 H12 0.9500 . ?
N13 C14 1.377(4) . ?
N13 C16 1.463(4) . ?
C14 C15 1.360(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N17 C18 1.333(4) . ?
N17 C21 1.382(4) . ?
C18 N19 1.329(4) . ?
C18 H18 0.9500 . ?
N19 C20 1.377(4) . ?
N19 C22 1.469(4) . ?
C20 C21 1.369(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
B2 B1 B4 104.5(2) . . ?
B2 B1 B5 58.88(18) . . ?
B4 B1 B5 108.3(2) . . ?
B2 B1 B10 108.5(2) . . ?
B4 B1 B10 59.27(19) . . ?
B5 B1 B10 63.30(19) . . ?
B2 B1 B3 58.76(18) . . ?
B4 B1 B3 59.07(18) . . ?
B5 B1 B3 107.9(2) . . ?
B10 B1 B3 108.5(2) . . ?
B2 B1 H1 118.5 . . ?
B4 B1 H1 127.2 . . ?
B5 B1 H1 119.3 . . ?
B10 B1 H1 124.7 . . ?
B3 B1 H1 119.7 . . ?
B5 B2 B6 65.09(19) . . ?
B5 B2 B3 112.7(2) . . ?
B6 B2 B3 115.9(2) . . ?
B5 B2 B1 61.07(19) . . ?
B6 B2 B1 116.8(2) . . ?
B3 B2 B1 62.39(19) . . ?
B5 B2 B7 114.5(2) . . ?
B6 B2 B7 63.98(19) . . ?
B3 B2 B7 60.93(19) . . ?
B1 B2 B7 112.8(2) . . ?
B5 B2 H2 117.6 . . ?
B6 B2 H2 111.2 . . ?
B3 B2 H2 121.4 . . ?
B1 B2 H2 121.4 . . ?
B7 B2 H2 117.4 . . ?
B2 B3 B4 104.3(2) . . ?
B2 B3 B8 109.4(2) . . ?
B4 B3 B8 58.99(18) . . ?
B2 B3 B7 59.59(18) . . ?
B4 B3 B7 108.6(2) . . ?
B8 B3 B7 63.95(19) . . ?
B2 B3 B1 58.85(18) . . ?
B4 B3 B1 58.80(18) . . ?
B8 B3 B1 108.6(2) . . ?
B7 B3 B1 108.8(2) . . ?
B2 B3 H3 122.3 . . ?
B4 B3 H3 124.9 . . ?
B8 B3 H3 120.4 . . ?
B7 B3 H3 119.1 . . ?
B1 B3 H3 122.0 . . ?
B9 B4 B8 65.16(19) . . ?
B9 B4 B10 65.0(2) . . ?
B8 B4 B10 115.4(2) . . ?
B9 B4 B1 116.8(2) . . ?
B8 B4 B1 112.9(2) . . ?
B10 B4 B1 60.79(19) . . ?
B9 B4 B3 116.5(2) . . ?
B8 B4 B3 60.84(19) . . ?
B10 B4 B3 112.3(2) . . ?
B1 B4 B3 62.14(19) . . ?
B9 B4 H4 112.9 . . ?
B8 B4 H4 117.1 . . ?
B10 B4 H4 118.6 . . ?
B1 B4 H4 120.0 . . ?
B3 B4 H4 119.7 . . ?
B2 B5 B1 60.05(19) . . ?
B2 B5 B10 105.5(2) . . ?
B1 B5 B10 58.36(18) . . ?
B2 B5 B6 57.52(18) . . ?
B1 B5 B6 109.5(2) . . ?
B10 B5 B6 112.9(2) . . ?
B2 B5 H5A 123.2 . . ?
B1 B5 H5A 102.9 . . ?
B10 B5 H5A 46.7 . . ?
B6 B5 H5A 86.3 . . ?
B2 B5 H5B 121.9 . . ?
B1 B5 H5B 115.9 . . ?
B10 B5 H5B 119.9 . . ?
B6 B5 H5B 122.7 . . ?
H5A B5 H5B 114.3 . . ?
N11 B6 B2 109.6(2) . . ?
N11 B6 B7 120.6(2) . . ?
B2 B6 B7 58.51(18) . . ?
N11 B6 B5 115.3(2) . . ?
B2 B6 B5 57.39(18) . . ?
B7 B6 B5 104.3(2) . . ?
N11 B6 H6 112.3 . . ?
B2 B6 H6 137.5 . . ?
B7 B6 H6 104.0 . . ?
B5 B6 H6 97.4 . . ?
B2 B7 B3 59.48(18) . . ?
B2 B7 B6 57.52(18) . . ?
B3 B7 B6 109.2(2) . . ?
B2 B7 B8 104.6(2) . . ?
B3 B7 B8 57.92(18) . . ?
B6 B7 B8 112.9(2) . . ?
B2 B7 H7A 126.2 . . ?
B3 B7 H7A 101.3 . . ?
B6 B7 H7A 91.4 . . ?
B8 B7 H7A 44.4 . . ?
B2 B7 H7B 123.2 . . ?
B3 B7 H7B 118.4 . . ?
B6 B7 H7B 121.0 . . ?
B8 B7 H7B 120.9 . . ?
H7A B7 H7B 110.2 . . ?
B4 B8 B3 60.17(18) . . ?
B4 B8 B9 57.14(18) . . ?
B3 B8 B9 109.2(2) . . ?
B4 B8 B7 105.0(2) . . ?
B3 B8 B7 58.13(18) . . ?
B9 B8 B7 112.1(2) . . ?
B4 B8 H7A 125.4 . . ?
B3 B8 H7A 99.6 . . ?
B9 B8 H7A 91.5 . . ?
B7 B8 H7A 42.5 . . ?
B4 B8 H8 120.8 . . ?
B3 B8 H8 115.9 . . ?
B9 B8 H8 122.1 . . ?
B7 B8 H8 121.7 . . ?
H7A B8 H8 113.7 . . ?
N17 B9 B4 110.9(2) . . ?
N17 B9 B10 117.3(2) . . ?
B4 B9 B10 57.87(18) . . ?
N17 B9 B8 119.7(2) . . ?
B4 B9 B8 57.70(18) . . ?
B10 B9 B8 104.1(2) . . ?
N17 B9 H9 107.1 . . ?
B4 B9 H9 141.4 . . ?
B10 B9 H9 98.7 . . ?
B8 B9 H9 107.7 . . ?
B4 B10 B1 59.94(19) . . ?
B4 B10 B5 105.0(2) . . ?
B1 B10 B5 58.34(18) . . ?
B4 B10 B9 57.10(18) . . ?
B1 B10 B9 109.3(2) . . ?
B5 B10 B9 112.7(2) . . ?
B4 B10 H5A 122.2 . . ?
B1 B10 H5A 101.4 . . ?
B5 B10 H5A 45.2 . . ?
B9 B10 H5A 87.2 . . ?
B4 B10 H10 124.6 . . ?
B1 B10 H10 119.6 . . ?
B5 B10 H10 120.6 . . ?
B9 B10 H10 120.6 . . ?
H5A B10 H10 112.3 . . ?
C12 N11 C15 107.1(3) . . ?
C12 N11 B6 123.6(2) . . ?
C15 N11 B6 129.2(3) . . ?
N11 C12 N13 110.1(3) . . ?
N11 C12 H12 124.9 . . ?
N13 C12 H12 124.9 . . ?
C12 N13 C14 107.8(3) . . ?
C12 N13 C16 125.8(3) . . ?
C14 N13 C16 126.4(3) . . ?
C15 C14 N13 106.8(3) . . ?
C15 C14 H14 126.6 . . ?
N13 C14 H14 126.6 . . ?
C14 C15 N11 108.1(3) . . ?
C14 C15 H15 126.0 . . ?
N11 C15 H15 126.0 . . ?
N13 C16 H16A 109.5 . . ?
N13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 N17 C21 107.6(2) . . ?
C18 N17 B9 126.3(2) . . ?
C21 N17 B9 126.0(2) . . ?
N19 C18 N17 109.4(3) . . ?
N19 C18 H18 125.3 . . ?
N17 C18 H18 125.3 . . ?
C18 N19 C20 109.1(2) . . ?
C18 N19 C22 124.9(3) . . ?
C20 N19 C22 126.0(3) . . ?
C21 C20 N19 106.0(3) . . ?
C21 C20 H20 127.0 . . ?
N19 C20 H20 127.0 . . ?
C20 C21 N17 107.9(3) . . ?
C20 C21 H21 126.1 . . ?
N17 C21 H21 126.1 . . ?
N19 C22 H22A 109.5 . . ?
N19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.085


_vrf_PLAT930_ti20                
;
PROBLEM:
RESPONSE: This structure was found to be twinned and 
solved in centrosymmetric space group, 
other alternative transformations were not feasible.
;
####################################################################### 
# 
# 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_ti18
_database_code_depnum_ccdc_archive 'CCDC 1546097'
_audit_update_record             
;
2017-04-25 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'exo-6,exo-9 bis(imidazole) nido-decaborane'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H20 B10 N4'
_chemical_formula_weight         256.36

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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.2587(12)
_cell_length_b                   13.5938(19)
_cell_length_c                   14.524(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.947(6)
_cell_angle_gamma                90
_cell_volume                     1422.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3017
_cell_measurement_theta_min      2.826
_cell_measurement_theta_max      27.659

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   0.989
_exptl_transmission_factor_max   0.994
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27980
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_av_R_equivalents  0.1793
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.826
_diffrn_reflns_theta_max         27.659
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3264
_reflns_number_gt                1969
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0633P)²+0.6927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     interative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3264
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6064(4) 0.78573(19) 0.47606(16) 0.0171(6) Uani 1 1 d . . . . .
H1 H 0.5356 0.8532 0.4625 0.021 Uiso 1 1 d R U . . .
B2 B 0.7150(3) 0.74882(18) 0.58577(16) 0.0157(6) Uani 1 1 d . . . . .
H2 H 0.7136 0.7936 0.6511 0.019 Uiso 1 1 d R U . . .
B3 B 0.8577(4) 0.78415(18) 0.50128(16) 0.0168(6) Uani 1 1 d . . . . .
H3 H 0.9473 0.8551 0.5104 0.020 Uiso 1 1 d R U . . .
B4 B 0.7455(4) 0.73615(17) 0.39622(16) 0.0157(6) Uani 1 1 d . . . . .
H4 H 0.7570 0.7744 0.3356 0.019 Uiso 1 1 d R U . . .
B5 B 0.5133(3) 0.68849(19) 0.53675(16) 0.0175(6) Uani 1 1 d . . . . .
H5A H 0.3770 0.6990 0.5586 0.021 Uiso 1 1 d R U . . .
H5B H 0.5286 0.6184 0.4791 0.021 Uiso 1 1 d R U . . .
B6 B 0.7088(3) 0.62405(18) 0.61002(16) 0.0161(6) Uani 1 1 d . . . . .
H6 H 0.7185 0.5575 0.5737 0.019 Uiso 1 1 d R U . . .
B7 B 0.9226(4) 0.68609(18) 0.57779(16) 0.0168(6) Uani 1 1 d . . . . .
H7A H 1.0475 0.6910 0.6302 0.020 Uiso 1 1 d R U . . .
B8 B 0.9442(4) 0.67776(18) 0.45081(16) 0.0174(6) Uani 1 1 d . . . . .
H8 H 1.0861 0.6778 0.4265 0.021 Uiso 1 1 d R U . . .
H7B H 0.9510 0.6236 0.5163 0.021 Uiso 1 1 d R U . . .
B9 B 0.7452(4) 0.60963(18) 0.38418(16) 0.0158(5) Uani 1 1 d . . . . .
H9 H 0.7410 0.5455 0.4360 0.019 Uiso 1 1 d R U . . .
B10 B 0.5337(4) 0.68039(18) 0.40959(16) 0.0174(6) Uani 1 1 d . . . . .
H10 H 0.4067 0.6915 0.3590 0.021 Uiso 1 1 d R U . . .
N11 N 0.6900(2) 0.60240(13) 0.71324(11) 0.0156(4) Uani 1 1 d . . . . .
C12 C 0.6465(3) 0.66267(16) 0.77916(14) 0.0187(5) Uani 1 1 d . . . . .
H12 H 0.6225 0.7311 0.7713 0.022 Uiso 1 1 calc R U . . .
N13 N 0.6415(3) 0.61330(14) 0.85763(13) 0.0212(5) Uani 1 1 d . . . . .
H13 H 0.615(3) 0.6410(17) 0.9100(17) 0.025 Uiso 1 1 d . U . . .
C14 C 0.6825(3) 0.51686(17) 0.84267(15) 0.0216(5) Uani 1 1 d . . . . .
H14 H 0.6884 0.4648 0.8866 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7129(3) 0.51052(17) 0.75336(15) 0.0210(5) Uani 1 1 d . . . . .
H15 H 0.7449 0.4523 0.7229 0.025 Uiso 1 1 calc R U . . .
N16 N 0.7686(2) 0.57552(13) 0.28419(11) 0.0149(4) Uani 1 1 d . . . . .
C17 C 0.7826(3) 0.48122(16) 0.26242(15) 0.0196(5) Uani 1 1 d . . . . .
H17 H 0.7726 0.4279 0.3038 0.024 Uiso 1 1 calc R U . . .
N19 N 0.8126(3) 0.47236(14) 0.17446(13) 0.0212(5) Uani 1 1 d . . . . .
H19 H 0.828(3) 0.4169(18) 0.1441(16) 0.025 Uiso 1 1 d . U . . .
C20 C 0.8181(3) 0.56422(16) 0.13652(15) 0.0210(5) Uani 1 1 d . . . . .
H20 H 0.8375 0.5800 0.0747 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7903(3) 0.62789(16) 0.20466(14) 0.0205(5) Uani 1 1 d . . . . .
H21 H 0.7863 0.6975 0.1989 0.025 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
B1 B2 1.763(3) . ?
B1 B4 1.761(3) . ?
B1 B5 1.768(3) . ?
B1 B10 1.771(4) . ?
B1 B3 1.817(4) . ?
B1 H1 1.0576 . ?
B2 B6 1.734(3) . ?
B2 B5 1.752(4) . ?
B2 B7 1.748(4) . ?
B2 B3 1.766(3) . ?
B2 H2 1.1289 . ?
B3 B7 1.763(3) . ?
B3 B4 1.766(3) . ?
B3 B8 1.771(3) . ?
B3 H3 1.1622 . ?
B4 B9 1.729(3) . ?
B4 B10 1.745(4) . ?
B4 B8 1.750(4) . ?
B4 H4 1.0349 . ?
B5 B6 1.884(3) . ?
B5 B10 1.874(3) . ?
B5 H5A 1.0846 . ?
B5 H5B 1.2821 . ?
B6 N11 1.550(3) . ?
B6 B7 1.875(3) . ?
B6 H6 1.0544 . ?
B7 B8 1.873(3) . ?
B7 H7A 1.1132 . ?
B7 H7B 1.2673 . ?
B8 B9 1.882(4) . ?
B8 H8 1.1284 . ?
B8 H7B 1.1989 . ?
B9 N16 1.553(3) . ?
B9 B10 1.885(3) . ?
B9 H9 1.1549 . ?
B10 H5B 1.3196 . ?
B10 H10 1.1176 . ?
N11 C12 1.327(3) . ?
N11 C15 1.380(3) . ?
C12 N13 1.327(3) . ?
C12 H12 0.9500 . ?
N13 C14 1.368(3) . ?
N13 H13 0.89(2) . ?
C14 C15 1.345(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N16 C17 1.327(3) . ?
N16 C21 1.382(3) . ?
C17 N19 1.327(3) . ?
C17 H17 0.9500 . ?
N19 C20 1.367(3) . ?
N19 H19 0.89(2) . ?
C20 C21 1.348(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 B1 B4 104.89(18) . . ?
B2 B1 B5 59.51(14) . . ?
B4 B1 B5 109.04(18) . . ?
B2 B1 B10 109.49(18) . . ?
B4 B1 B10 59.22(14) . . ?
B5 B1 B10 63.95(14) . . ?
B2 B1 B3 59.08(13) . . ?
B4 B1 B3 59.11(14) . . ?
B5 B1 B3 109.00(17) . . ?
B10 B1 B3 109.01(17) . . ?
B2 B1 H1 124.6 . . ?
B4 B1 H1 120.9 . . ?
B5 B1 H1 122.3 . . ?
B10 B1 H1 119.6 . . ?
B3 B1 H1 120.1 . . ?
B6 B2 B5 65.41(14) . . ?
B6 B2 B7 65.16(15) . . ?
B5 B2 B7 115.44(18) . . ?
B6 B2 B1 116.25(18) . . ?
B5 B2 B1 60.38(14) . . ?
B7 B2 B1 111.95(17) . . ?
B6 B2 B3 116.04(18) . . ?
B5 B2 B3 112.12(17) . . ?
B7 B2 B3 60.22(14) . . ?
B1 B2 B3 61.98(14) . . ?
B6 B2 H2 110.7 . . ?
B5 B2 H2 120.1 . . ?
B7 B2 H2 114.5 . . ?
B1 B2 H2 123.9 . . ?
B3 B2 H2 120.2 . . ?
B7 B3 B2 59.40(14) . . ?
B7 B3 B4 109.01(18) . . ?
B2 B3 B4 104.60(18) . . ?
B7 B3 B8 64.03(14) . . ?
B2 B3 B8 109.45(17) . . ?
B4 B3 B8 59.34(14) . . ?
B7 B3 B1 108.76(18) . . ?
B2 B3 B1 58.95(14) . . ?
B4 B3 B1 58.87(14) . . ?
B8 B3 B1 108.91(18) . . ?
B7 B3 H3 116.9 . . ?
B2 B3 H3 121.0 . . ?
B4 B3 H3 126.8 . . ?
B8 B3 H3 120.2 . . ?
B1 B3 H3 123.2 . . ?
B9 B4 B10 65.73(14) . . ?
B9 B4 B8 65.51(14) . . ?
B10 B4 B8 116.19(18) . . ?
B9 B4 B1 116.98(18) . . ?
B10 B4 B1 60.68(14) . . ?
B8 B4 B1 112.46(17) . . ?
B9 B4 B3 116.73(18) . . ?
B10 B4 B3 112.62(17) . . ?
B8 B4 B3 60.48(14) . . ?
B1 B4 B3 62.01(14) . . ?
B9 B4 H4 114.4 . . ?
B10 B4 H4 118.4 . . ?
B8 B4 H4 117.8 . . ?
B1 B4 H4 118.7 . . ?
B3 B4 H4 118.2 . . ?
B2 B5 B1 60.11(14) . . ?
B2 B5 B6 56.83(13) . . ?
B1 B5 B6 108.79(17) . . ?
B2 B5 B10 105.43(17) . . ?
B1 B5 B10 58.12(13) . . ?
B6 B5 B10 112.67(17) . . ?
B2 B5 H5A 124.5 . . ?
B1 B5 H5A 117.7 . . ?
B6 B5 H5A 123.2 . . ?
B10 B5 H5A 118.7 . . ?
B2 B5 H5B 118.6 . . ?
B1 B5 H5B 99.3 . . ?
B6 B5 H5B 84.5 . . ?
B10 B5 H5B 44.7 . . ?
H5A B5 H5B 116.3 . . ?
N11 B6 B2 112.94(18) . . ?
N11 B6 B5 119.10(18) . . ?
B2 B6 B5 57.76(14) . . ?
N11 B6 B7 119.95(17) . . ?
B2 B6 B7 57.78(14) . . ?
B5 B6 B7 103.87(16) . . ?
N11 B6 H6 109.9 . . ?
B2 B6 H6 137.1 . . ?
B5 B6 H6 102.0 . . ?
B7 B6 H6 98.8 . . ?
B2 B7 B3 60.38(14) . . ?
B2 B7 B8 105.68(17) . . ?
B3 B7 B8 58.19(13) . . ?
B2 B7 B6 57.06(13) . . ?
B3 B7 B6 109.33(18) . . ?
B8 B7 B6 112.89(17) . . ?
B2 B7 H7A 124.2 . . ?
B3 B7 H7A 121.3 . . ?
B8 B7 H7A 121.3 . . ?
B6 B7 H7A 119.1 . . ?
B2 B7 H7B 126.1 . . ?
B3 B7 H7B 96.7 . . ?
B8 B7 H7B 39.2 . . ?
B6 B7 H7B 94.9 . . ?
H7A B7 H7B 109.5 . . ?
B4 B8 B3 60.19(14) . . ?
B4 B8 B7 104.84(17) . . ?
B3 B8 B7 57.78(13) . . ?
B4 B8 B9 56.69(13) . . ?
B3 B8 B9 109.03(18) . . ?
B7 B8 B9 112.68(17) . . ?
B4 B8 H8 126.3 . . ?
B3 B8 H8 120.8 . . ?
B7 B8 H8 119.8 . . ?
B9 B8 H8 120.8 . . ?
B4 B8 H7B 126.2 . . ?
B3 B8 H7B 98.9 . . ?
B7 B8 H7B 42.0 . . ?
B9 B8 H7B 93.5 . . ?
H8 B8 H7B 107.3 . . ?
N16 B9 B4 113.12(18) . . ?
N16 B9 B8 117.63(18) . . ?
B4 B9 B8 57.80(14) . . ?
N16 B9 B10 121.26(18) . . ?
B4 B9 B10 57.56(14) . . ?
B8 B9 B10 103.93(16) . . ?
N16 B9 H9 113.5 . . ?
B4 B9 H9 133.2 . . ?
B8 B9 H9 96.6 . . ?
B10 B9 H9 99.8 . . ?
B4 B10 B1 60.10(14) . . ?
B4 B10 B5 105.07(17) . . ?
B1 B10 B5 57.94(13) . . ?
B4 B10 B9 56.71(13) . . ?
B1 B10 B9 108.87(17) . . ?
B5 B10 B9 112.73(17) . . ?
B4 B10 H5B 118.0 . . ?
B1 B10 H5B 97.7 . . ?
B5 B10 H5B 43.1 . . ?
B9 B10 H5B 85.6 . . ?
B4 B10 H10 122.4 . . ?
B1 B10 H10 114.7 . . ?
B5 B10 H10 118.9 . . ?
B9 B10 H10 124.5 . . ?
H5B B10 H10 119.4 . . ?
C12 N11 C15 106.33(17) . . ?
C12 N11 B6 129.58(18) . . ?
C15 N11 B6 124.08(18) . . ?
N11 C12 N13 109.9(2) . . ?
N11 C12 H12 125.0 . . ?
N13 C12 H12 125.0 . . ?
C12 N13 C14 108.61(19) . . ?
C12 N13 H13 123.5(15) . . ?
C14 N13 H13 127.9(15) . . ?
C15 C14 N13 106.20(19) . . ?
C15 C14 H14 126.9 . . ?
N13 C14 H14 126.9 . . ?
C14 C15 N11 108.9(2) . . ?
C14 C15 H15 125.5 . . ?
N11 C15 H15 125.5 . . ?
C17 N16 C21 106.17(17) . . ?
C17 N16 B9 122.10(18) . . ?
C21 N16 B9 131.62(18) . . ?
N19 C17 N16 110.08(19) . . ?
N19 C17 H17 125.0 . . ?
N16 C17 H17 125.0 . . ?
C17 N19 C20 108.74(19) . . ?
C17 N19 H19 126.9(15) . . ?
C20 N19 H19 124.4(15) . . ?
C21 C20 N19 106.03(19) . . ?
C21 C20 H20 127.0 . . ?
N19 C20 H20 127.0 . . ?
C20 C21 N16 108.98(19) . . ?
C20 C21 H21 125.5 . . ?
N16 C21 H21 125.5 . . ?

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 -68.1(2) . . . . ?
B5 B1 B2 B6 35.51(18) . . . . ?
B10 B1 B2 B6 -6.0(3) . . . . ?
B3 B1 B2 B6 -107.0(2) . . . . ?
B4 B1 B2 B5 -103.61(19) . . . . ?
B10 B1 B2 B5 -41.49(17) . . . . ?
B3 B1 B2 B5 -142.49(18) . . . . ?
B4 B1 B2 B7 4.1(2) . . . . ?
B5 B1 B2 B7 107.7(2) . . . . ?
B10 B1 B2 B7 66.2(2) . . . . ?
B3 B1 B2 B7 -34.81(17) . . . . ?
B4 B1 B2 B3 38.88(16) . . . . ?
B5 B1 B2 B3 142.49(18) . . . . ?
B10 B1 B2 B3 101.00(19) . . . . ?
B6 B2 B3 B7 -35.10(18) . . . . ?
B5 B2 B3 B7 -107.6(2) . . . . ?
B1 B2 B3 B7 -142.41(18) . . . . ?
B6 B2 B3 B4 68.6(2) . . . . ?
B5 B2 B3 B4 -3.9(2) . . . . ?
B7 B2 B3 B4 103.71(18) . . . . ?
B1 B2 B3 B4 -38.70(16) . . . . ?
B6 B2 B3 B8 6.4(3) . . . . ?
B5 B2 B3 B8 -66.0(2) . . . . ?
B7 B2 B3 B8 41.54(17) . . . . ?
B1 B2 B3 B8 -100.87(19) . . . . ?
B6 B2 B3 B1 107.3(2) . . . . ?
B5 B2 B3 B1 34.85(17) . . . . ?
B7 B2 B3 B1 142.41(18) . . . . ?
B2 B1 B3 B7 33.68(16) . . . . ?
B4 B1 B3 B7 -101.34(18) . . . . ?
B5 B1 B3 B7 0.0(2) . . . . ?
B10 B1 B3 B7 -68.1(2) . . . . ?
B4 B1 B3 B2 -135.02(18) . . . . ?
B5 B1 B3 B2 -33.71(16) . . . . ?
B10 B1 B3 B2 -101.83(19) . . . . ?
B2 B1 B3 B4 135.02(18) . . . . ?
B5 B1 B3 B4 101.31(19) . . . . ?
B10 B1 B3 B4 33.19(16) . . . . ?
B2 B1 B3 B8 101.81(19) . . . . ?
B4 B1 B3 B8 -33.21(16) . . . . ?
B5 B1 B3 B8 68.1(2) . . . . ?
B10 B1 B3 B8 0.0(2) . . . . ?
B2 B1 B4 B9 68.7(2) . . . . ?
B5 B1 B4 B9 6.3(3) . . . . ?
B10 B1 B4 B9 -35.43(18) . . . . ?
B3 B1 B4 B9 107.5(2) . . . . ?
B2 B1 B4 B10 104.09(18) . . . . ?
B5 B1 B4 B10 41.71(17) . . . . ?
B3 B1 B4 B10 142.95(18) . . . . ?
B2 B1 B4 B8 -4.3(2) . . . . ?
B5 B1 B4 B8 -66.7(2) . . . . ?
B10 B1 B4 B8 -108.4(2) . . . . ?
B3 B1 B4 B8 34.56(17) . . . . ?
B2 B1 B4 B3 -38.86(16) . . . . ?
B5 B1 B4 B3 -101.24(19) . . . . ?
B10 B1 B4 B3 -142.95(18) . . . . ?
B7 B3 B4 B9 -7.0(3) . . . . ?
B2 B3 B4 B9 -69.2(2) . . . . ?
B8 B3 B4 B9 35.04(18) . . . . ?
B1 B3 B4 B9 -107.9(2) . . . . ?
B7 B3 B4 B10 66.2(2) . . . . ?
B2 B3 B4 B10 4.0(2) . . . . ?
B8 B3 B4 B10 108.27(19) . . . . ?
B1 B3 B4 B10 -34.69(17) . . . . ?
B7 B3 B4 B8 -42.04(17) . . . . ?
B2 B3 B4 B8 -104.22(18) . . . . ?
B1 B3 B4 B8 -142.96(18) . . . . ?
B7 B3 B4 B1 100.92(19) . . . . ?
B2 B3 B4 B1 38.74(16) . . . . ?
B8 B3 B4 B1 142.96(18) . . . . ?
B6 B2 B5 B1 -145.05(18) . . . . ?
B7 B2 B5 B1 -101.87(19) . . . . ?
B3 B2 B5 B1 -35.47(17) . . . . ?
B7 B2 B5 B6 43.18(17) . . . . ?
B1 B2 B5 B6 145.05(18) . . . . ?
B3 B2 B5 B6 109.58(19) . . . . ?
B6 B2 B5 B10 -107.29(18) . . . . ?
B7 B2 B5 B10 -64.1(2) . . . . ?
B1 B2 B5 B10 37.76(16) . . . . ?
B3 B2 B5 B10 2.3(2) . . . . ?
B4 B1 B5 B2 96.44(19) . . . . ?
B10 B1 B5 B2 135.96(18) . . . . ?
B3 B1 B5 B2 33.54(16) . . . . ?
B2 B1 B5 B6 -30.43(16) . . . . ?
B4 B1 B5 B6 66.0(2) . . . . ?
B10 B1 B5 B6 105.53(18) . . . . ?
B3 B1 B5 B6 3.1(2) . . . . ?
B2 B1 B5 B10 -135.96(18) . . . . ?
B4 B1 B5 B10 -39.52(17) . . . . ?
B3 B1 B5 B10 -102.42(18) . . . . ?
B5 B2 B6 N11 -110.9(2) . . . . ?
B7 B2 B6 N11 112.0(2) . . . . ?
B1 B2 B6 N11 -144.68(19) . . . . ?
B3 B2 B6 N11 145.33(19) . . . . ?
B7 B2 B6 B5 -137.08(17) . . . . ?
B1 B2 B6 B5 -33.73(17) . . . . ?
B3 B2 B6 B5 -103.7(2) . . . . ?
B5 B2 B6 B7 137.08(17) . . . . ?
B1 B2 B6 B7 103.4(2) . . . . ?
B3 B2 B6 B7 33.36(17) . . . . ?
B2 B5 B6 N11 100.2(2) . . . . ?
B1 B5 B6 N11 131.80(19) . . . . ?
B10 B5 B6 N11 -165.75(18) . . . . ?
B1 B5 B6 B2 31.64(16) . . . . ?
B10 B5 B6 B2 94.10(19) . . . . ?
B2 B5 B6 B7 -36.40(15) . . . . ?
B1 B5 B6 B7 -4.8(2) . . . . ?
B10 B5 B6 B7 57.7(2) . . . . ?
B6 B2 B7 B3 145.30(18) . . . . ?
B5 B2 B7 B3 102.0(2) . . . . ?
B1 B2 B7 B3 35.49(17) . . . . ?
B6 B2 B7 B8 107.43(18) . . . . ?
B5 B2 B7 B8 64.1(2) . . . . ?
B1 B2 B7 B8 -2.4(2) . . . . ?
B3 B2 B7 B8 -37.87(16) . . . . ?
B5 B2 B7 B6 -43.29(17) . . . . ?
B1 B2 B7 B6 -109.8(2) . . . . ?
B3 B2 B7 B6 -145.30(18) . . . . ?
B4 B3 B7 B2 -96.1(2) . . . . ?
B8 B3 B7 B2 -135.93(19) . . . . ?
B1 B3 B7 B2 -33.50(16) . . . . ?
B2 B3 B7 B8 135.93(19) . . . . ?
B4 B3 B7 B8 39.84(17) . . . . ?
B1 B3 B7 B8 102.43(18) . . . . ?
B2 B3 B7 B6 30.41(16) . . . . ?
B4 B3 B7 B6 -65.7(2) . . . . ?
B8 B3 B7 B6 -105.52(18) . . . . ?
B1 B3 B7 B6 -3.1(2) . . . . ?
N11 B6 B7 B2 -99.7(2) . . . . ?
B5 B6 B7 B2 36.39(15) . . . . ?
N11 B6 B7 B3 -131.33(19) . . . . ?
B2 B6 B7 B3 -31.63(16) . . . . ?
B5 B6 B7 B3 4.8(2) . . . . ?
N11 B6 B7 B8 165.94(18) . . . . ?
B2 B6 B7 B8 -94.36(19) . . . . ?
B5 B6 B7 B8 -58.0(2) . . . . ?
B9 B4 B8 B3 -145.70(18) . . . . ?
B10 B4 B8 B3 -102.4(2) . . . . ?
B1 B4 B8 B3 -35.14(17) . . . . ?
B9 B4 B8 B7 -107.65(18) . . . . ?
B10 B4 B8 B7 -64.3(2) . . . . ?
B1 B4 B8 B7 2.9(2) . . . . ?
B3 B4 B8 B7 38.05(16) . . . . ?
B10 B4 B8 B9 43.33(17) . . . . ?
B1 B4 B8 B9 110.6(2) . . . . ?
B3 B4 B8 B9 145.70(18) . . . . ?
B7 B3 B8 B4 135.23(19) . . . . ?
B2 B3 B8 B4 95.8(2) . . . . ?
B1 B3 B8 B4 33.03(16) . . . . ?
B2 B3 B8 B7 -39.41(17) . . . . ?
B4 B3 B8 B7 -135.23(19) . . . . ?
B1 B3 B8 B7 -102.20(19) . . . . ?
B7 B3 B8 B9 105.35(18) . . . . ?
B2 B3 B8 B9 65.9(2) . . . . ?
B4 B3 B8 B9 -29.88(16) . . . . ?
B1 B3 B8 B9 3.2(2) . . . . ?
B2 B7 B8 B4 -0.3(2) . . . . ?
B3 B7 B8 B4 -39.21(17) . . . . ?
B6 B7 B8 B4 60.1(2) . . . . ?
B2 B7 B8 B3 38.90(17) . . . . ?
B6 B7 B8 B3 99.3(2) . . . . ?
B2 B7 B8 B9 -60.0(2) . . . . ?
B3 B7 B8 B9 -98.9(2) . . . . ?
B6 B7 B8 B9 0.4(2) . . . . ?
B10 B4 B9 N16 113.4(2) . . . . ?
B8 B4 B9 N16 -109.1(2) . . . . ?
B1 B4 B9 N16 147.07(19) . . . . ?
B3 B4 B9 N16 -142.39(19) . . . . ?
B10 B4 B9 B8 -137.51(17) . . . . ?
B1 B4 B9 B8 -103.8(2) . . . . ?
B3 B4 B9 B8 -33.30(18) . . . . ?
B8 B4 B9 B10 137.51(17) . . . . ?
B1 B4 B9 B10 33.67(18) . . . . ?
B3 B4 B9 B10 104.2(2) . . . . ?
B4 B8 B9 N16 101.2(2) . . . . ?
B3 B8 B9 N16 132.34(19) . . . . ?
B7 B8 B9 N16 -165.51(17) . . . . ?
B3 B8 B9 B4 31.15(16) . . . . ?
B7 B8 B9 B4 93.30(19) . . . . ?
B4 B8 B9 B10 -35.97(15) . . . . ?
B3 B8 B9 B10 -4.8(2) . . . . ?
B7 B8 B9 B10 57.3(2) . . . . ?
B9 B4 B10 B1 145.48(18) . . . . ?
B8 B4 B10 B1 102.2(2) . . . . ?
B3 B4 B10 B1 35.20(17) . . . . ?
B9 B4 B10 B5 107.57(18) . . . . ?
B8 B4 B10 B5 64.3(2) . . . . ?
B1 B4 B10 B5 -37.91(16) . . . . ?
B3 B4 B10 B5 -2.7(2) . . . . ?
B8 B4 B10 B9 -43.24(17) . . . . ?
B1 B4 B10 B9 -145.48(18) . . . . ?
B3 B4 B10 B9 -110.3(2) . . . . ?
B2 B1 B10 B4 -96.11(19) . . . . ?
B5 B1 B10 B4 -135.56(18) . . . . ?
B3 B1 B10 B4 -33.15(16) . . . . ?
B2 B1 B10 B5 39.45(16) . . . . ?
B4 B1 B10 B5 135.56(18) . . . . ?
B3 B1 B10 B5 102.41(19) . . . . ?
B2 B1 B10 B9 -66.1(2) . . . . ?
B4 B1 B10 B9 30.04(15) . . . . ?
B5 B1 B10 B9 -105.52(18) . . . . ?
B3 B1 B10 B9 -3.1(2) . . . . ?
B2 B5 B10 B4 0.2(2) . . . . ?
B1 B5 B10 B4 38.94(16) . . . . ?
B6 B5 B10 B4 -59.8(2) . . . . ?
B2 B5 B10 B1 -38.70(17) . . . . ?
B6 B5 B10 B1 -98.70(19) . . . . ?
B2 B5 B10 B9 60.0(2) . . . . ?
B1 B5 B10 B9 98.7(2) . . . . ?
B6 B5 B10 B9 0.0(2) . . . . ?
N16 B9 B10 B4 -99.1(2) . . . . ?
B8 B9 B10 B4 36.08(15) . . . . ?
N16 B9 B10 B1 -130.4(2) . . . . ?
B4 B9 B10 B1 -31.28(16) . . . . ?
B8 B9 B10 B1 4.8(2) . . . . ?
N16 B9 B10 B5 167.32(18) . . . . ?
B4 B9 B10 B5 -93.56(19) . . . . ?
B8 B9 B10 B5 -57.5(2) . . . . ?
B2 B6 N11 C12 13.1(3) . . . . ?
B5 B6 N11 C12 -51.6(3) . . . . ?
B7 B6 N11 C12 78.0(3) . . . . ?
B2 B6 N11 C15 -168.8(2) . . . . ?
B5 B6 N11 C15 126.5(2) . . . . ?
B7 B6 N11 C15 -103.9(2) . . . . ?
C15 N11 C12 N13 0.1(3) . . . . ?
B6 N11 C12 N13 178.5(2) . . . . ?
N11 C12 N13 C14 -0.2(3) . . . . ?
C12 N13 C14 C15 0.3(3) . . . . ?
N13 C14 C15 N11 -0.2(3) . . . . ?
C12 N11 C15 C14 0.1(3) . . . . ?
B6 N11 C15 C14 -178.4(2) . . . . ?
B4 B9 N16 C17 176.01(19) . . . . ?
B8 B9 N16 C17 111.5(2) . . . . ?
B10 B9 N16 C17 -119.0(2) . . . . ?
B4 B9 N16 C21 0.4(3) . . . . ?
B8 B9 N16 C21 -64.1(3) . . . . ?
B10 B9 N16 C21 65.4(3) . . . . ?
C21 N16 C17 N19 0.3(3) . . . . ?
B9 N16 C17 N19 -176.23(19) . . . . ?
N16 C17 N19 C20 -0.2(3) . . . . ?
C17 N19 C20 C21 0.0(3) . . . . ?
N19 C20 C21 N16 0.2(3) . . . . ?
C17 N16 C21 C20 -0.3(3) . . . . ?
B9 N16 C21 C20 175.7(2) . . . . ?

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.060





_vrf_PLAT415_ti18                
;
PROBLEM:  Short Inter D-H..H-X       H3..H13 .. 2.01 Ang   
RESPONSE: These interactions refer to intermolecular hydrogen bonding between 
hydride of B-H with hydrogen atoms of C-H of the imidazole rings,
which is discussed in details in the paper 
;

_vrf_RINTA01_ti18                
;
PROBLEM:  
RESPONSE: Due to the low quality of the crystal 
;

