# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1871880'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H18 B10 N2 O'
_chemical_formula_weight         278.35

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   20.615(13)
_cell_length_b                   10.897(7)
_cell_length_c                   13.916(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.229(12)
_cell_angle_gamma                90
_cell_volume                     3126(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    1541
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      24.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(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            11275
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         27.707
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3650
_reflns_number_gt                1972
_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          
; 
 In asymmetric unit of this data, 4 ISOR, 1 DELU and 1 DFIX 
 instructions were used to restrain anions and Cp* fragments 
 so that there were 26 restraints in the data. H7 was found 
 in difference fourier map and others were put in calculated 
 positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+0.2251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3650
_refine_ls_number_parameters     204
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1857
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.047
_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 0.29154(8) 0.55736(17) 0.12595(15) 0.0502(5) Uani 1 1 d . . . . .
N2 N 0.32855(8) 0.46853(15) 0.12357(13) 0.0421(4) Uani 1 1 d . . . . .
O1 O 0.59076(6) 0.57570(13) 0.12732(12) 0.0488(4) Uani 1 1 d . . . . .
C1 C 0.22331(9) 0.52404(18) 0.12547(18) 0.0447(6) Uani 1 1 d . . . . .
B2 B 0.19606(14) 0.4024(3) 0.1886(4) 0.0939(15) Uani 1 1 d . U . . .
H2 H 0.2269 0.3371 0.2295 0.113 Uiso 1 1 calc R U . . .
B3 B 0.18165(13) 0.5517(3) 0.2294(2) 0.0646(9) Uani 1 1 d . . . . .
H3 H 0.2036 0.5866 0.2971 0.078 Uiso 1 1 calc R U . . .
B4 B 0.17214(11) 0.6459(2) 0.12755(18) 0.0402(6) Uani 1 1 d . . . . .
H4 H 0.1881 0.7431 0.1289 0.048 Uiso 1 1 calc R U . . .
B5 B 0.18080(13) 0.5573(3) 0.0225(2) 0.0559(8) Uani 1 1 d . . . . .
H5 H 0.2019 0.5957 -0.0443 0.067 Uiso 1 1 calc R U . . .
B6 B 0.19535(14) 0.4049(3) 0.0601(3) 0.0869(14) Uani 1 1 d . U . . .
H6 H 0.2256 0.3412 0.0171 0.104 Uiso 1 1 calc R U . . .
C7 C 0.12944(13) 0.3659(2) 0.1249(4) 0.1058(15) Uani 1 1 d D U . . .
B8 B 0.11860(14) 0.4449(4) 0.2281(3) 0.0874(13) Uani 1 1 d . U . . .
H8 H 0.0977 0.4069 0.2952 0.105 Uiso 1 1 calc R U . . .
B9 B 0.10330(12) 0.5953(3) 0.1908(2) 0.0519(7) Uani 1 1 d . . . . .
H9 H 0.0727 0.6586 0.2336 0.062 Uiso 1 1 calc R U . . .
B10 B 0.10277(12) 0.5972(2) 0.0639(2) 0.0477(7) Uani 1 1 d . . . . .
H10 H 0.0715 0.6619 0.0231 0.057 Uiso 1 1 calc R U . . .
B11 B 0.11758(14) 0.4482(3) 0.0225(3) 0.0806(12) Uani 1 1 d . U . . .
H11 H 0.0962 0.4121 -0.0452 0.097 Uiso 1 1 calc R U . . .
B12 B 0.07001(13) 0.4724(3) 0.1258(3) 0.0642(9) Uani 1 1 d . . . . .
H12 H 0.0172 0.4522 0.1256 0.077 Uiso 1 1 calc R U . . .
C2 C 0.39536(9) 0.49971(18) 0.12463(15) 0.0366(5) Uani 1 1 d . . . . .
C3 C 0.41838(9) 0.61978(19) 0.12874(15) 0.0418(5) Uani 1 1 d . . . . .
H3A H 0.3892 0.6859 0.1310 0.050 Uiso 1 1 calc R U . . .
C4 C 0.48352(10) 0.64057(19) 0.12948(16) 0.0447(6) Uani 1 1 d . . . . .
H4A H 0.4991 0.7216 0.1322 0.054 Uiso 1 1 calc R U . . .
C5 C 0.52727(9) 0.54345(19) 0.12631(14) 0.0369(5) Uani 1 1 d . . . . .
C6 C 0.50469(10) 0.42395(19) 0.12201(15) 0.0402(5) Uani 1 1 d . . . . .
H6A H 0.5339 0.3578 0.1198 0.048 Uiso 1 1 calc R U . . .
C8 C 0.43873(10) 0.40359(19) 0.12107(15) 0.0411(5) Uani 1 1 d . . . . .
H8A H 0.4230 0.3227 0.1179 0.049 Uiso 1 1 calc R U . . .
C9 C 0.63810(10) 0.4796(2) 0.12540(18) 0.0512(6) Uani 1 1 d . . . . .
H9A H 0.6327 0.4274 0.1813 0.077 Uiso 1 1 calc R U . . .
H9B H 0.6812 0.5151 0.1261 0.077 Uiso 1 1 calc R U . . .
H9C H 0.6324 0.4312 0.0675 0.077 Uiso 1 1 calc R U . . .
H7 H 0.1226(16) 0.279(3) 0.117(3) 0.132(12) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.233(2) . ?
N1 C1 1.453(3) . ?
N2 C2 1.419(3) . ?
O1 C5 1.355(2) . ?
O1 C9 1.432(2) . ?
C1 B6 1.686(4) . ?
C1 B2 1.688(4) . ?
C1 B4 1.696(3) . ?
C1 B3 1.712(4) . ?
C1 B5 1.716(4) . ?
B2 C7 1.679(5) . ?
B2 B3 1.750(6) . ?
B2 B8 1.753(5) . ?
B2 B6 1.787(6) . ?
B2 H2 1.1100 . ?
B3 B8 1.745(5) . ?
B3 B4 1.760(4) . ?
B3 B9 1.765(4) . ?
B3 H3 1.1100 . ?
B4 B10 1.761(3) . ?
B4 B5 1.762(4) . ?
B4 B9 1.762(4) . ?
B4 H4 1.1100 . ?
B5 B11 1.764(5) . ?
B5 B10 1.765(4) . ?
B5 B6 1.766(5) . ?
B5 H5 1.1100 . ?
B6 C7 1.688(5) . ?
B6 B11 1.750(4) . ?
B6 H6 1.1100 . ?
C7 B12 1.688(4) . ?
C7 B8 1.690(6) . ?
C7 B11 1.701(6) . ?
C7 H7 0.96(3) . ?
B8 B9 1.747(5) . ?
B8 B12 1.763(5) . ?
B8 H8 1.1100 . ?
B9 B12 1.754(4) . ?
B9 B10 1.766(4) . ?
B9 H9 1.1100 . ?
B10 B12 1.746(4) . ?
B10 B11 1.750(4) . ?
B10 H10 1.1100 . ?
B11 B12 1.763(5) . ?
B11 H11 1.1100 . ?
B12 H12 1.1100 . ?
C2 C8 1.378(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.362(3) . ?
C3 H3A 0.9400 . ?
C4 C5 1.391(3) . ?
C4 H4A 0.9400 . ?
C5 C6 1.384(3) . ?
C6 C8 1.378(3) . ?
C6 H6A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?

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
N2 N1 C1 113.76(18) . . ?
N1 N2 C2 114.37(17) . . ?
C5 O1 C9 117.94(17) . . ?
N1 C1 B6 121.6(2) . . ?
N1 C1 B2 121.23(18) . . ?
B6 C1 B2 64.0(2) . . ?
N1 C1 B4 114.00(17) . . ?
B6 C1 B4 113.62(18) . . ?
B2 C1 B4 113.43(19) . . ?
N1 C1 B3 116.17(19) . . ?
B6 C1 B3 114.8(2) . . ?
B2 C1 B3 62.0(2) . . ?
B4 C1 B3 62.18(15) . . ?
N1 C1 B5 116.26(19) . . ?
B6 C1 B5 62.57(19) . . ?
B2 C1 B5 115.5(2) . . ?
B4 C1 B5 62.18(15) . . ?
B3 C1 B5 114.34(18) . . ?
C7 B2 C1 100.7(3) . . ?
C7 B2 B3 104.6(2) . . ?
C1 B2 B3 59.70(17) . . ?
C7 B2 B8 59.0(2) . . ?
C1 B2 B8 105.1(2) . . ?
B3 B2 B8 59.8(2) . . ?
C7 B2 B6 58.2(2) . . ?
C1 B2 B6 57.95(18) . . ?
B3 B2 B6 108.1(2) . . ?
B8 B2 B6 107.8(2) . . ?
C7 B2 H2 125.8 . . ?
C1 B2 H2 125.4 . . ?
B3 B2 H2 121.8 . . ?
B8 B2 H2 122.0 . . ?
B6 B2 H2 121.7 . . ?
C1 B3 B8 104.4(3) . . ?
C1 B3 B2 58.34(18) . . ?
B8 B3 B2 60.2(2) . . ?
C1 B3 B4 58.46(14) . . ?
B8 B3 B4 107.4(2) . . ?
B2 B3 B4 107.4(2) . . ?
C1 B3 B9 104.6(2) . . ?
B8 B3 B9 59.68(17) . . ?
B2 B3 B9 107.9(2) . . ?
B4 B3 B9 59.98(15) . . ?
C1 B3 H3 125.0 . . ?
B8 B3 H3 122.6 . . ?
B2 B3 H3 121.6 . . ?
B4 B3 H3 121.9 . . ?
B9 B3 H3 122.4 . . ?
C1 B4 B3 59.36(16) . . ?
C1 B4 B10 105.04(17) . . ?
B3 B4 B10 108.49(19) . . ?
C1 B4 B5 59.46(15) . . ?
B3 B4 B5 109.7(2) . . ?
B10 B4 B5 60.15(15) . . ?
C1 B4 B9 105.43(17) . . ?
B3 B4 B9 60.16(15) . . ?
B10 B4 B9 60.19(16) . . ?
B5 B4 B9 109.14(19) . . ?
C1 B4 H4 124.3 . . ?
B3 B4 H4 120.7 . . ?
B10 B4 H4 122.4 . . ?
B5 B4 H4 120.4 . . ?
B9 B4 H4 122.0 . . ?
C1 B5 B4 58.36(14) . . ?
C1 B5 B11 103.5(2) . . ?
B4 B5 B11 107.0(2) . . ?
C1 B5 B10 104.0(2) . . ?
B4 B5 B10 59.90(15) . . ?
B11 B5 B10 59.44(17) . . ?
C1 B5 B6 57.88(17) . . ?
B4 B5 B6 106.7(2) . . ?
B11 B5 B6 59.42(19) . . ?
B10 B5 B6 106.8(2) . . ?
C1 B5 H5 125.4 . . ?
B4 B5 H5 122.0 . . ?
B11 B5 H5 123.1 . . ?
B10 B5 H5 122.8 . . ?
B6 B5 H5 122.4 . . ?
C1 B6 C7 100.4(3) . . ?
C1 B6 B11 105.3(2) . . ?
C7 B6 B11 59.3(2) . . ?
C1 B6 B5 59.55(15) . . ?
C7 B6 B5 105.0(2) . . ?
B11 B6 B5 60.21(18) . . ?
C1 B6 B2 58.06(19) . . ?
C7 B6 B2 57.7(2) . . ?
B11 B6 B2 107.9(3) . . ?
B5 B6 B2 108.2(2) . . ?
C1 B6 H6 125.5 . . ?
C7 B6 H6 125.9 . . ?
B11 B6 H6 121.6 . . ?
B5 B6 H6 121.5 . . ?
B2 B6 H6 121.8 . . ?
B2 C7 B6 64.1(2) . . ?
B2 C7 B12 115.1(3) . . ?
B6 C7 B12 114.6(2) . . ?
B2 C7 B8 62.7(2) . . ?
B6 C7 B8 115.8(2) . . ?
B12 C7 B8 62.9(2) . . ?
B2 C7 B11 115.6(2) . . ?
B6 C7 B11 62.2(2) . . ?
B12 C7 B11 62.7(2) . . ?
B8 C7 B11 115.1(2) . . ?
B2 C7 H7 114(2) . . ?
B6 C7 H7 108(2) . . ?
B12 C7 H7 125(2) . . ?
B8 C7 H7 125(2) . . ?
B11 C7 H7 114(2) . . ?
C7 B8 B3 104.4(2) . . ?
C7 B8 B9 104.5(3) . . ?
B3 B8 B9 60.73(18) . . ?
C7 B8 B2 58.3(2) . . ?
B3 B8 B2 60.0(2) . . ?
B9 B8 B2 108.6(2) . . ?
C7 B8 B12 58.5(2) . . ?
B3 B8 B12 108.4(2) . . ?
B9 B8 B12 59.98(16) . . ?
B2 B8 B12 107.9(3) . . ?
C7 B8 H8 125.3 . . ?
B3 B8 H8 122.1 . . ?
B9 B8 H8 122.0 . . ?
B2 B8 H8 121.4 . . ?
B12 B8 H8 121.5 . . ?
B8 B9 B12 60.5(2) . . ?
B8 B9 B4 107.3(2) . . ?
B12 B9 B4 107.2(2) . . ?
B8 B9 B3 59.59(17) . . ?
B12 B9 B3 107.9(2) . . ?
B4 B9 B3 59.87(15) . . ?
B8 B9 B10 107.9(3) . . ?
B12 B9 B10 59.47(17) . . ?
B4 B9 B10 59.88(15) . . ?
B3 B9 B10 108.0(2) . . ?
B8 B9 H9 121.8 . . ?
B12 B9 H9 121.9 . . ?
B4 B9 H9 122.3 . . ?
B3 B9 H9 121.8 . . ?
B10 B9 H9 121.8 . . ?
B12 B10 B11 60.6(2) . . ?
B12 B10 B4 107.6(2) . . ?
B11 B10 B4 107.63(18) . . ?
B12 B10 B5 108.9(2) . . ?
B11 B10 B5 60.23(17) . . ?
B4 B10 B5 59.95(15) . . ?
B12 B10 B9 59.92(18) . . ?
B11 B10 B9 108.6(2) . . ?
B4 B10 B9 59.93(15) . . ?
B5 B10 B9 108.77(18) . . ?
B12 B10 H10 121.5 . . ?
B11 B10 H10 121.5 . . ?
B4 B10 H10 122.3 . . ?
B5 B10 H10 121.1 . . ?
B9 B10 H10 121.4 . . ?
C7 B11 B10 103.8(3) . . ?
C7 B11 B6 58.5(2) . . ?
B10 B11 B6 108.2(2) . . ?
C7 B11 B12 58.3(2) . . ?
B10 B11 B12 59.61(16) . . ?
B6 B11 B12 108.0(3) . . ?
C7 B11 B5 104.6(2) . . ?
B10 B11 B5 60.33(17) . . ?
B6 B11 B5 60.36(18) . . ?
B12 B11 B5 108.2(2) . . ?
C7 B11 H11 125.4 . . ?
B10 B11 H11 122.6 . . ?
B6 B11 H11 121.2 . . ?
B12 B11 H11 121.6 . . ?
B5 B11 H11 122.0 . . ?
C7 B12 B10 104.4(2) . . ?
C7 B12 B9 104.3(2) . . ?
B10 B12 B9 60.62(16) . . ?
C7 B12 B8 58.6(2) . . ?
B10 B12 B8 108.1(2) . . ?
B9 B12 B8 59.55(19) . . ?
C7 B12 B11 59.0(2) . . ?
B10 B12 B11 59.81(19) . . ?
B9 B12 B11 108.5(2) . . ?
B8 B12 B11 108.5(2) . . ?
C7 B12 H12 125.1 . . ?
B10 B12 H12 122.3 . . ?
B9 B12 H12 122.3 . . ?
B8 B12 H12 121.5 . . ?
B11 B12 H12 121.1 . . ?
C8 C2 C3 119.64(19) . . ?
C8 C2 N2 116.59(18) . . ?
C3 C2 N2 123.77(18) . . ?
C4 C3 C2 119.50(19) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
O1 C5 C6 124.68(18) . . ?
O1 C5 C4 115.38(18) . . ?
C6 C5 C4 119.94(19) . . ?
C8 C6 C5 118.92(19) . . ?
C8 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C8 C2 121.2(2) . . ?
C6 C8 H8A 119.4 . . ?
C2 C8 H8A 119.4 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
C1 N1 N2 C2 -179.61(17) . . . . ?
N2 N1 C1 B6 -37.3(3) . . . . ?
N2 N1 C1 B2 39.5(3) . . . . ?
N2 N1 C1 B4 -179.39(19) . . . . ?
N2 N1 C1 B3 111.1(2) . . . . ?
N2 N1 C1 B5 -109.9(2) . . . . ?
N1 C1 B2 C7 -154.0(2) . . . . ?
B6 C1 B2 C7 -41.3(2) . . . . ?
B4 C1 B2 C7 64.6(3) . . . . ?
B3 C1 B2 C7 100.8(3) . . . . ?
B5 C1 B2 C7 -4.5(3) . . . . ?
N1 C1 B2 B3 105.2(2) . . . . ?
B6 C1 B2 B3 -142.1(2) . . . . ?
B4 C1 B2 B3 -36.2(2) . . . . ?
B5 C1 B2 B3 -105.3(2) . . . . ?
N1 C1 B2 B8 145.5(3) . . . . ?
B6 C1 B2 B8 -101.8(3) . . . . ?
B4 C1 B2 B8 4.1(4) . . . . ?
B3 C1 B2 B8 40.3(3) . . . . ?
B5 C1 B2 B8 -64.9(4) . . . . ?
N1 C1 B2 B6 -112.7(3) . . . . ?
B4 C1 B2 B6 105.9(2) . . . . ?
B3 C1 B2 B6 142.1(2) . . . . ?
B5 C1 B2 B6 36.8(2) . . . . ?
N1 C1 B3 B8 -153.53(19) . . . . ?
B6 C1 B3 B8 -3.0(3) . . . . ?
B2 C1 B3 B8 -40.4(2) . . . . ?
B4 C1 B3 B8 101.8(2) . . . . ?
B5 C1 B3 B8 66.7(3) . . . . ?
N1 C1 B3 B2 -113.1(2) . . . . ?
B6 C1 B3 B2 37.5(2) . . . . ?
B4 C1 B3 B2 142.2(2) . . . . ?
B5 C1 B3 B2 107.1(2) . . . . ?
N1 C1 B3 B4 104.7(2) . . . . ?
B6 C1 B3 B4 -104.8(2) . . . . ?
B2 C1 B3 B4 -142.2(2) . . . . ?
B5 C1 B3 B4 -35.1(2) . . . . ?
N1 C1 B3 B9 144.6(2) . . . . ?
B6 C1 B3 B9 -64.8(3) . . . . ?
B2 C1 B3 B9 -102.3(2) . . . . ?
B4 C1 B3 B9 39.96(18) . . . . ?
B5 C1 B3 B9 4.8(3) . . . . ?
C7 B2 B3 C1 -94.0(3) . . . . ?
B8 B2 B3 C1 -133.7(2) . . . . ?
B6 B2 B3 C1 -33.19(18) . . . . ?
C7 B2 B3 B8 39.7(2) . . . . ?
C1 B2 B3 B8 133.7(2) . . . . ?
B6 B2 B3 B8 100.5(2) . . . . ?
C7 B2 B3 B4 -60.8(3) . . . . ?
C1 B2 B3 B4 33.17(17) . . . . ?
B8 B2 B3 B4 -100.5(2) . . . . ?
B6 B2 B3 B4 0.0(3) . . . . ?
C7 B2 B3 B9 2.5(3) . . . . ?
C1 B2 B3 B9 96.4(2) . . . . ?
B8 B2 B3 B9 -37.2(2) . . . . ?
B6 B2 B3 B9 63.3(3) . . . . ?
N1 C1 B4 B3 -108.1(2) . . . . ?
B6 C1 B4 B3 106.7(3) . . . . ?
B2 C1 B4 B3 36.1(2) . . . . ?
B5 C1 B4 B3 143.7(2) . . . . ?
N1 C1 B4 B10 149.03(19) . . . . ?
B6 C1 B4 B10 3.9(3) . . . . ?
B2 C1 B4 B10 -66.7(3) . . . . ?
B3 C1 B4 B10 -102.8(2) . . . . ?
B5 C1 B4 B10 40.80(18) . . . . ?
N1 C1 B4 B5 108.2(2) . . . . ?
B6 C1 B4 B5 -36.9(2) . . . . ?
B2 C1 B4 B5 -107.5(3) . . . . ?
B3 C1 B4 B5 -143.7(2) . . . . ?
N1 C1 B4 B9 -148.35(19) . . . . ?
B6 C1 B4 B9 66.5(3) . . . . ?
B2 C1 B4 B9 -4.1(3) . . . . ?
B3 C1 B4 B9 -40.23(19) . . . . ?
B5 C1 B4 B9 103.4(2) . . . . ?
B8 B3 B4 C1 -96.6(3) . . . . ?
B2 B3 B4 C1 -33.12(17) . . . . ?
B9 B3 B4 C1 -134.1(2) . . . . ?
C1 B3 B4 B10 96.90(19) . . . . ?
B8 B3 B4 B10 0.3(3) . . . . ?
B2 B3 B4 B10 63.8(2) . . . . ?
B9 B3 B4 B10 -37.2(2) . . . . ?
C1 B3 B4 B5 32.84(17) . . . . ?
B8 B3 B4 B5 -63.7(3) . . . . ?
B2 B3 B4 B5 -0.3(2) . . . . ?
B9 B3 B4 B5 -101.3(2) . . . . ?
C1 B3 B4 B9 134.1(2) . . . . ?
B8 B3 B4 B9 37.6(2) . . . . ?
B2 B3 B4 B9 101.0(2) . . . . ?
N1 C1 B5 B4 -104.6(2) . . . . ?
B6 C1 B5 B4 141.7(2) . . . . ?
B2 C1 B5 B4 104.3(2) . . . . ?
B3 C1 B5 B4 35.1(2) . . . . ?
N1 C1 B5 B11 153.6(2) . . . . ?
B6 C1 B5 B11 39.8(2) . . . . ?
B2 C1 B5 B11 2.4(3) . . . . ?
B4 C1 B5 B11 -101.8(2) . . . . ?
B3 C1 B5 B11 -66.7(3) . . . . ?
N1 C1 B5 B10 -145.07(19) . . . . ?
B6 C1 B5 B10 101.2(2) . . . . ?
B2 C1 B5 B10 63.8(3) . . . . ?
B4 C1 B5 B10 -40.45(17) . . . . ?
B3 C1 B5 B10 -5.3(3) . . . . ?
N1 C1 B5 B6 113.7(2) . . . . ?
B2 C1 B5 B6 -37.4(2) . . . . ?
B4 C1 B5 B6 -141.7(2) . . . . ?
B3 C1 B5 B6 -106.5(2) . . . . ?
B3 B4 B5 C1 -32.81(17) . . . . ?
B10 B4 B5 C1 -133.3(2) . . . . ?
B9 B4 B5 C1 -97.01(19) . . . . ?
C1 B4 B5 B11 95.6(2) . . . . ?
B3 B4 B5 B11 62.8(2) . . . . ?
B10 B4 B5 B11 -37.7(2) . . . . ?
B9 B4 B5 B11 -1.4(3) . . . . ?
C1 B4 B5 B10 133.3(2) . . . . ?
B3 B4 B5 B10 100.5(2) . . . . ?
B9 B4 B5 B10 36.30(18) . . . . ?
C1 B4 B5 B6 33.26(16) . . . . ?
B3 B4 B5 B6 0.5(2) . . . . ?
B10 B4 B5 B6 -100.1(2) . . . . ?
B9 B4 B5 B6 -63.8(2) . . . . ?
N1 C1 B6 C7 153.2(2) . . . . ?
B2 C1 B6 C7 41.0(2) . . . . ?
B4 C1 B6 C7 -64.6(3) . . . . ?
B3 C1 B6 C7 4.4(3) . . . . ?
B5 C1 B6 C7 -101.4(2) . . . . ?
N1 C1 B6 B11 -146.1(2) . . . . ?
B2 C1 B6 B11 101.8(3) . . . . ?
B4 C1 B6 B11 -3.8(4) . . . . ?
B3 C1 B6 B11 65.1(3) . . . . ?
B5 C1 B6 B11 -40.6(2) . . . . ?
N1 C1 B6 B5 -105.4(2) . . . . ?
B2 C1 B6 B5 142.4(2) . . . . ?
B4 C1 B6 B5 36.8(2) . . . . ?
B3 C1 B6 B5 105.8(2) . . . . ?
N1 C1 B6 B2 112.2(2) . . . . ?
B4 C1 B6 B2 -105.6(2) . . . . ?
B3 C1 B6 B2 -36.7(2) . . . . ?
B5 C1 B6 B2 -142.4(2) . . . . ?
B4 B5 B6 C1 -33.46(17) . . . . ?
B11 B5 B6 C1 -133.7(3) . . . . ?
B10 B5 B6 C1 -96.3(2) . . . . ?
C1 B5 B6 C7 93.4(3) . . . . ?
B4 B5 B6 C7 59.9(3) . . . . ?
B11 B5 B6 C7 -40.3(3) . . . . ?
B10 B5 B6 C7 -2.9(3) . . . . ?
C1 B5 B6 B11 133.7(3) . . . . ?
B4 B5 B6 B11 100.2(2) . . . . ?
B10 B5 B6 B11 37.4(2) . . . . ?
C1 B5 B6 B2 33.00(18) . . . . ?
B4 B5 B6 B2 -0.5(3) . . . . ?
B11 B5 B6 B2 -100.7(3) . . . . ?
B10 B5 B6 B2 -63.3(2) . . . . ?
C7 B2 B6 C1 130.2(2) . . . . ?
B3 B2 B6 C1 33.89(18) . . . . ?
B8 B2 B6 C1 97.0(2) . . . . ?
C1 B2 B6 C7 -130.2(2) . . . . ?
B3 B2 B6 C7 -96.3(2) . . . . ?
B8 B2 B6 C7 -33.2(2) . . . . ?
C7 B2 B6 B11 33.0(2) . . . . ?
C1 B2 B6 B11 -97.3(2) . . . . ?
B3 B2 B6 B11 -63.4(3) . . . . ?
B8 B2 B6 B11 -0.2(3) . . . . ?
C7 B2 B6 B5 96.6(2) . . . . ?
C1 B2 B6 B5 -33.59(17) . . . . ?
B3 B2 B6 B5 0.3(3) . . . . ?
B8 B2 B6 B5 63.4(3) . . . . ?
C1 B2 C7 B6 41.2(2) . . . . ?
B3 B2 C7 B6 102.4(2) . . . . ?
B8 B2 C7 B6 142.5(2) . . . . ?
C1 B2 C7 B12 -65.3(4) . . . . ?
B3 B2 C7 B12 -4.1(4) . . . . ?
B8 B2 C7 B12 36.1(3) . . . . ?
B6 B2 C7 B12 -106.5(3) . . . . ?
C1 B2 C7 B8 -101.3(3) . . . . ?
B3 B2 C7 B8 -40.1(2) . . . . ?
B6 B2 C7 B8 -142.5(2) . . . . ?
C1 B2 C7 B11 5.0(4) . . . . ?
B3 B2 C7 B11 66.2(4) . . . . ?
B8 B2 C7 B11 106.3(3) . . . . ?
B6 B2 C7 B11 -36.2(3) . . . . ?
C1 B6 C7 B2 -41.2(2) . . . . ?
B11 B6 C7 B2 -143.0(2) . . . . ?
B5 B6 C7 B2 -102.2(2) . . . . ?
C1 B6 C7 B12 66.1(4) . . . . ?
B11 B6 C7 B12 -35.7(3) . . . . ?
B5 B6 C7 B12 5.0(4) . . . . ?
B2 B6 C7 B12 107.3(3) . . . . ?
C1 B6 C7 B8 -4.3(3) . . . . ?
B11 B6 C7 B8 -106.1(3) . . . . ?
B5 B6 C7 B8 -65.4(3) . . . . ?
B2 B6 C7 B8 36.9(3) . . . . ?
C1 B6 C7 B11 101.8(2) . . . . ?
B5 B6 C7 B11 40.7(2) . . . . ?
B2 B6 C7 B11 143.0(2) . . . . ?
B2 C7 B8 B3 40.2(2) . . . . ?
B6 C7 B8 B3 2.8(3) . . . . ?
B12 C7 B8 B3 -103.0(2) . . . . ?
B11 C7 B8 B3 -67.0(3) . . . . ?
B2 C7 B8 B9 103.1(2) . . . . ?
B6 C7 B8 B9 65.7(3) . . . . ?
B12 C7 B8 B9 -40.11(19) . . . . ?
B11 C7 B8 B9 -4.0(3) . . . . ?
B6 C7 B8 B2 -37.4(2) . . . . ?
B12 C7 B8 B2 -143.2(2) . . . . ?
B11 C7 B8 B2 -107.2(2) . . . . ?
B2 C7 B8 B12 143.2(2) . . . . ?
B6 C7 B8 B12 105.8(3) . . . . ?
B11 C7 B8 B12 36.1(2) . . . . ?
C1 B3 B8 C7 0.1(3) . . . . ?
B2 B3 B8 C7 -39.4(2) . . . . ?
B4 B3 B8 C7 61.1(3) . . . . ?
B9 B3 B8 C7 98.8(3) . . . . ?
C1 B3 B8 B9 -98.7(2) . . . . ?
B2 B3 B8 B9 -138.2(3) . . . . ?
B4 B3 B8 B9 -37.7(2) . . . . ?
C1 B3 B8 B2 39.5(2) . . . . ?
B4 B3 B8 B2 100.4(3) . . . . ?
B9 B3 B8 B2 138.2(3) . . . . ?
C1 B3 B8 B12 -61.0(3) . . . . ?
B2 B3 B8 B12 -100.5(3) . . . . ?
B4 B3 B8 B12 0.0(4) . . . . ?
B9 B3 B8 B12 37.7(2) . . . . ?
C1 B2 B8 C7 93.5(3) . . . . ?
B3 B2 B8 C7 133.8(2) . . . . ?
B6 B2 B8 C7 32.9(2) . . . . ?
C7 B2 B8 B3 -133.8(2) . . . . ?
C1 B2 B8 B3 -40.3(2) . . . . ?
B6 B2 B8 B3 -100.9(2) . . . . ?
C7 B2 B8 B9 -95.9(3) . . . . ?
C1 B2 B8 B9 -2.4(4) . . . . ?
B3 B2 B8 B9 37.9(3) . . . . ?
B6 B2 B8 B9 -63.1(3) . . . . ?
C7 B2 B8 B12 -32.4(2) . . . . ?
C1 B2 B8 B12 61.1(3) . . . . ?
B3 B2 B8 B12 101.4(2) . . . . ?
B6 B2 B8 B12 0.4(3) . . . . ?
C7 B8 B9 B12 39.4(2) . . . . ?
B3 B8 B9 B12 137.9(3) . . . . ?
B2 B8 B9 B12 100.4(3) . . . . ?
C7 B8 B9 B4 -60.9(2) . . . . ?
B3 B8 B9 B4 37.6(2) . . . . ?
B2 B8 B9 B4 0.1(4) . . . . ?
B12 B8 B9 B4 -100.3(2) . . . . ?
C7 B8 B9 B3 -98.6(2) . . . . ?
B2 B8 B9 B3 -37.6(3) . . . . ?
B12 B8 B9 B3 -137.9(3) . . . . ?
C7 B8 B9 B10 2.2(2) . . . . ?
B3 B8 B9 B10 100.8(2) . . . . ?
B2 B8 B9 B10 63.2(3) . . . . ?
B12 B8 B9 B10 -37.16(19) . . . . ?
C1 B4 B9 B8 2.3(3) . . . . ?
B3 B4 B9 B8 -37.5(2) . . . . ?
B10 B4 B9 B8 101.1(3) . . . . ?
B5 B4 B9 B8 64.8(3) . . . . ?
C1 B4 B9 B12 -61.3(2) . . . . ?
B3 B4 B9 B12 -101.1(2) . . . . ?
B10 B4 B9 B12 37.46(17) . . . . ?
B5 B4 B9 B12 1.2(2) . . . . ?
C1 B4 B9 B3 39.8(2) . . . . ?
B10 B4 B9 B3 138.6(2) . . . . ?
B5 B4 B9 B3 102.3(2) . . . . ?
C1 B4 B9 B10 -98.76(19) . . . . ?
B3 B4 B9 B10 -138.6(2) . . . . ?
B5 B4 B9 B10 -36.29(18) . . . . ?
C1 B3 B9 B8 98.4(3) . . . . ?
B2 B3 B9 B8 37.5(3) . . . . ?
B4 B3 B9 B8 137.6(3) . . . . ?
C1 B3 B9 B12 60.6(3) . . . . ?
B8 B3 B9 B12 -37.8(3) . . . . ?
B2 B3 B9 B12 -0.3(3) . . . . ?
B4 B3 B9 B12 99.8(2) . . . . ?
C1 B3 B9 B4 -39.21(17) . . . . ?
B8 B3 B9 B4 -137.6(3) . . . . ?
B2 B3 B9 B4 -100.1(2) . . . . ?
C1 B3 B9 B10 -2.2(3) . . . . ?
B8 B3 B9 B10 -100.6(3) . . . . ?
B2 B3 B9 B10 -63.2(3) . . . . ?
B4 B3 B9 B10 36.98(19) . . . . ?
C1 B4 B10 B12 61.7(2) . . . . ?
B3 B4 B10 B12 -0.5(3) . . . . ?
B5 B4 B10 B12 102.1(2) . . . . ?
B9 B4 B10 B12 -37.76(19) . . . . ?
C1 B4 B10 B11 -2.2(3) . . . . ?
B3 B4 B10 B11 -64.4(3) . . . . ?
B5 B4 B10 B11 38.2(2) . . . . ?
B9 B4 B10 B11 -101.6(2) . . . . ?
C1 B4 B10 B5 -40.46(19) . . . . ?
B3 B4 B10 B5 -102.6(2) . . . . ?
B9 B4 B10 B5 -139.9(2) . . . . ?
C1 B4 B10 B9 99.41(19) . . . . ?
B3 B4 B10 B9 37.2(2) . . . . ?
B5 B4 B10 B9 139.9(2) . . . . ?
C1 B5 B10 B12 -60.1(2) . . . . ?
B4 B5 B10 B12 -99.8(2) . . . . ?
B11 B5 B10 B12 37.4(2) . . . . ?
B6 B5 B10 B12 0.1(3) . . . . ?
C1 B5 B10 B11 -97.5(2) . . . . ?
B4 B5 B10 B11 -137.2(2) . . . . ?
B6 B5 B10 B11 -37.4(2) . . . . ?
C1 B5 B10 B4 39.67(16) . . . . ?
B11 B5 B10 B4 137.2(2) . . . . ?
B6 B5 B10 B4 99.9(2) . . . . ?
C1 B5 B10 B9 3.6(3) . . . . ?
B4 B5 B10 B9 -36.10(19) . . . . ?
B11 B5 B10 B9 101.1(2) . . . . ?
B6 B5 B10 B9 63.8(3) . . . . ?
B8 B9 B10 B12 37.61(18) . . . . ?
B4 B9 B10 B12 137.57(19) . . . . ?
B3 B9 B10 B12 100.6(2) . . . . ?
B8 B9 B10 B11 0.1(2) . . . . ?
B12 B9 B10 B11 -37.51(18) . . . . ?
B4 B9 B10 B11 100.1(2) . . . . ?
B3 B9 B10 B11 63.1(2) . . . . ?
B8 B9 B10 B4 -100.0(2) . . . . ?
B12 B9 B10 B4 -137.57(19) . . . . ?
B3 B9 B10 B4 -36.98(19) . . . . ?
B8 B9 B10 B5 -63.9(2) . . . . ?
B12 B9 B10 B5 -101.5(2) . . . . ?
B4 B9 B10 B5 36.11(19) . . . . ?
B3 B9 B10 B5 -0.9(3) . . . . ?
B2 C7 B11 B10 -66.2(3) . . . . ?
B6 C7 B11 B10 -103.1(2) . . . . ?
B12 C7 B11 B10 40.22(18) . . . . ?
B8 C7 B11 B10 4.1(3) . . . . ?
B2 C7 B11 B6 36.9(3) . . . . ?
B12 C7 B11 B6 143.4(2) . . . . ?
B8 C7 B11 B6 107.2(3) . . . . ?
B2 C7 B11 B12 -106.4(3) . . . . ?
B6 C7 B11 B12 -143.4(2) . . . . ?
B8 C7 B11 B12 -36.2(2) . . . . ?
B2 C7 B11 B5 -3.8(4) . . . . ?
B6 C7 B11 B5 -40.7(2) . . . . ?
B12 C7 B11 B5 102.7(2) . . . . ?
B8 C7 B11 B5 66.5(3) . . . . ?
B12 B10 B11 C7 -39.57(19) . . . . ?
B4 B10 B11 C7 61.0(2) . . . . ?
B5 B10 B11 C7 99.1(2) . . . . ?
B9 B10 B11 C7 -2.4(2) . . . . ?
B12 B10 B11 B6 -100.6(3) . . . . ?
B4 B10 B11 B6 0.0(4) . . . . ?
B5 B10 B11 B6 38.1(3) . . . . ?
B9 B10 B11 B6 -63.3(3) . . . . ?
B4 B10 B11 B12 100.6(2) . . . . ?
B5 B10 B11 B12 138.7(2) . . . . ?
B9 B10 B11 B12 37.22(19) . . . . ?
B12 B10 B11 B5 -138.7(2) . . . . ?
B4 B10 B11 B5 -38.1(2) . . . . ?
B9 B10 B11 B5 -101.5(2) . . . . ?
C1 B6 B11 C7 -93.1(3) . . . . ?
B5 B6 B11 C7 -133.4(3) . . . . ?
B2 B6 B11 C7 -32.3(2) . . . . ?
C1 B6 B11 B10 2.2(4) . . . . ?
C7 B6 B11 B10 95.3(3) . . . . ?
B5 B6 B11 B10 -38.1(3) . . . . ?
B2 B6 B11 B10 63.0(3) . . . . ?
C1 B6 B11 B12 -60.9(3) . . . . ?
C7 B6 B11 B12 32.3(2) . . . . ?
B5 B6 B11 B12 -101.2(2) . . . . ?
B2 B6 B11 B12 -0.1(3) . . . . ?
C1 B6 B11 B5 40.3(2) . . . . ?
C7 B6 B11 B5 133.4(3) . . . . ?
B2 B6 B11 B5 101.1(2) . . . . ?
C1 B5 B11 C7 0.7(3) . . . . ?
B4 B5 B11 C7 -59.9(3) . . . . ?
B10 B5 B11 C7 -97.8(3) . . . . ?
B6 B5 B11 C7 39.8(3) . . . . ?
C1 B5 B11 B10 98.5(2) . . . . ?
B4 B5 B11 B10 37.9(2) . . . . ?
B6 B5 B11 B10 137.6(3) . . . . ?
C1 B5 B11 B6 -39.1(2) . . . . ?
B4 B5 B11 B6 -99.7(3) . . . . ?
B10 B5 B11 B6 -137.6(3) . . . . ?
C1 B5 B11 B12 61.7(3) . . . . ?
B4 B5 B11 B12 1.1(3) . . . . ?
B10 B5 B11 B12 -36.8(2) . . . . ?
B6 B5 B11 B12 100.7(3) . . . . ?
B2 C7 B12 B10 66.7(4) . . . . ?
B6 C7 B12 B10 -5.0(4) . . . . ?
B8 C7 B12 B10 102.6(2) . . . . ?
B11 C7 B12 B10 -40.5(2) . . . . ?
B2 C7 B12 B9 3.9(4) . . . . ?
B6 C7 B12 B9 -67.8(4) . . . . ?
B8 C7 B12 B9 39.8(2) . . . . ?
B11 C7 B12 B9 -103.2(2) . . . . ?
B2 C7 B12 B8 -36.0(3) . . . . ?
B6 C7 B12 B8 -107.6(3) . . . . ?
B11 C7 B12 B8 -143.1(2) . . . . ?
B2 C7 B12 B11 107.1(3) . . . . ?
B6 C7 B12 B11 35.5(3) . . . . ?
B8 C7 B12 B11 143.1(2) . . . . ?
B11 B10 B12 C7 40.1(2) . . . . ?
B4 B10 B12 C7 -60.7(3) . . . . ?
B5 B10 B12 C7 2.8(3) . . . . ?
B9 B10 B12 C7 -98.4(2) . . . . ?
B11 B10 B12 B9 138.5(2) . . . . ?
B4 B10 B12 B9 37.76(18) . . . . ?
B5 B10 B12 B9 101.2(2) . . . . ?
B11 B10 B12 B8 101.3(3) . . . . ?
B4 B10 B12 B8 0.5(3) . . . . ?
B5 B10 B12 B8 64.0(3) . . . . ?
B9 B10 B12 B8 -37.2(2) . . . . ?
B4 B10 B12 B11 -100.7(2) . . . . ?
B5 B10 B12 B11 -37.3(2) . . . . ?
B9 B10 B12 B11 -138.5(2) . . . . ?
B8 B9 B12 C7 -39.4(2) . . . . ?
B4 B9 B12 C7 61.1(3) . . . . ?
B3 B9 B12 C7 -2.0(3) . . . . ?
B10 B9 B12 C7 98.8(3) . . . . ?
B8 B9 B12 B10 -138.1(2) . . . . ?
B4 B9 B12 B10 -37.64(17) . . . . ?
B3 B9 B12 B10 -100.7(2) . . . . ?
B4 B9 B12 B8 100.5(2) . . . . ?
B3 B9 B12 B8 37.4(2) . . . . ?
B10 B9 B12 B8 138.1(2) . . . . ?
B8 B9 B12 B11 -101.0(3) . . . . ?
B4 B9 B12 B11 -0.5(3) . . . . ?
B3 B9 B12 B11 -63.6(3) . . . . ?
B10 B9 B12 B11 37.2(2) . . . . ?
B3 B8 B12 C7 95.9(3) . . . . ?
B9 B8 B12 C7 133.9(2) . . . . ?
B2 B8 B12 C7 32.4(2) . . . . ?
C7 B8 B12 B10 -96.2(2) . . . . ?
B3 B8 B12 B10 -0.3(4) . . . . ?
B9 B8 B12 B10 37.7(2) . . . . ?
B2 B8 B12 B10 -63.8(3) . . . . ?
C7 B8 B12 B9 -133.9(2) . . . . ?
B3 B8 B12 B9 -38.0(2) . . . . ?
B2 B8 B12 B9 -101.5(2) . . . . ?
C7 B8 B12 B11 -32.9(2) . . . . ?
B3 B8 B12 B11 63.0(3) . . . . ?
B9 B8 B12 B11 101.1(2) . . . . ?
B2 B8 B12 B11 -0.5(3) . . . . ?
B10 B11 B12 C7 -133.4(2) . . . . ?
B6 B11 B12 C7 -32.4(2) . . . . ?
B5 B11 B12 C7 -96.2(2) . . . . ?
C7 B11 B12 B10 133.4(2) . . . . ?
B6 B11 B12 B10 101.0(2) . . . . ?
B5 B11 B12 B10 37.1(2) . . . . ?
C7 B11 B12 B9 95.9(2) . . . . ?
B10 B11 B12 B9 -37.51(19) . . . . ?
B6 B11 B12 B9 63.5(3) . . . . ?
B5 B11 B12 B9 -0.4(3) . . . . ?
C7 B11 B12 B8 32.7(2) . . . . ?
B10 B11 B12 B8 -100.7(2) . . . . ?
B6 B11 B12 B8 0.3(3) . . . . ?
B5 B11 B12 B8 -63.5(3) . . . . ?
N1 N2 C2 C8 -179.4(2) . . . . ?
N1 N2 C2 C3 0.5(3) . . . . ?
C8 C2 C3 C4 -0.2(3) . . . . ?
N2 C2 C3 C4 179.98(18) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C9 O1 C5 C6 -1.1(3) . . . . ?
C9 O1 C5 C4 179.24(19) . . . . ?
C3 C4 C5 O1 179.93(19) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
O1 C5 C6 C8 -179.76(18) . . . . ?
C4 C5 C6 C8 -0.1(3) . . . . ?
C5 C6 C8 C2 -0.2(3) . . . . ?
C3 C2 C8 C6 0.4(3) . . . . ?
N2 C2 C8 C6 -179.82(18) . . . . ?

_refine_diff_density_max         0.202
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.041



