#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179781 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/77/7007759.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007759
loop_
_publ_author_name
'Franken, Andreas'
'Jelínek, Tomás'
'Taylor, Richard G.'
'Ormsby, Daniel L.'
'Kilner, Colin A.'
'Clegg, William'
'Kennedy, John D.'
_publ_section_title
;
 Polyhedral monocarbaborane chemistry. Some C-phenylated seven, eight,
 nine, ten, eleven and twelve-vertex species.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5753
_journal_page_last               5769
_journal_paper_doi               10.1039/b609908d
_journal_year                    2006
_chemical_formula_sum            'C15 H35 B10 N'
_chemical_formula_weight         337.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.5340(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4206(4)
_cell_length_b                   13.9339(4)
_cell_length_c                   19.5909(5)
_cell_measurement_temperature    150(2)
_cell_volume                     4359.9(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997)
XSeed (Barbour, 2001)
;
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21127
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4216
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0963P)²+4.0009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                3179
_reflns_number_total             4216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609908d.txt
_cod_data_source_block           af37b
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7007759
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.18519(17) 0.26976(18) 0.12939(16) 0.0508(6) Uani 1 1 d . . .
H1 H 0.2270(18) 0.306(2) 0.1090(16) 0.081(8) Uiso 1 1 d . . .
C2 C 0.20944(12) 0.15539(13) 0.14303(10) 0.0360(4) Uani 1 1 d . . .
C21 C 0.28185(12) 0.11067(14) 0.13265(10) 0.0382(4) Uani 1 1 d . . .
C22 C 0.29884(13) 0.13141(15) 0.07032(12) 0.0456(5) Uani 1 1 d . . .
H22 H 0.2637 0.1748 0.0338 0.055 Uiso 1 1 calc R . .
C23 C 0.36613(15) 0.08963(18) 0.06104(15) 0.0591(6) Uani 1 1 d . . .
H23 H 0.3779 0.1057 0.0191 0.071 Uiso 1 1 calc R . .
C24 C 0.41670(15) 0.02380(19) 0.11356(17) 0.0660(7) Uani 1 1 d . . .
H24 H 0.4629 -0.0051 0.1075 0.079 Uiso 1 1 calc R . .
C25 C 0.39918(14) 0.00114(18) 0.17400(15) 0.0609(7) Uani 1 1 d . . .
H25 H 0.4327 -0.0447 0.2091 0.073 Uiso 1 1 calc R . .
C26 C 0.33296(13) 0.04463(15) 0.18421(12) 0.0488(5) Uani 1 1 d . . .
H26 H 0.3223 0.0292 0.2269 0.059 Uiso 1 1 calc R . .
B3 B 0.11373(18) 0.3482(2) 0.13747(16) 0.0554(7) Uani 1 1 d . . .
H3 H 0.1128 0.4267 0.1249 0.067 Uiso 1 1 calc R . .
B4 B 0.11644(16) 0.1491(2) 0.08226(13) 0.0488(6) Uani 1 1 d . . .
H4 H 0.1011 0.1099 0.0285 0.059 Uiso 1 1 calc R . .
B5 B 0.21816(17) 0.18851(19) 0.22362(13) 0.0491(6) Uani 1 1 d . . .
H5 H 0.2781 0.1779 0.2736 0.059 Uiso 1 1 calc R . .
B6 B 0.16094(19) 0.2996(2) 0.21991(15) 0.0565(7) Uani 1 1 d . . .
H6 H 0.1896 0.3495 0.2683 0.068 Uiso 1 1 calc R . .
B7 B 0.05941(16) 0.2620(2) 0.07917(14) 0.0534(7) Uani 1 1 d . . .
H7 H 0.0129 0.2846 0.0230 0.064 Uiso 1 1 calc R . .
B8 B 0.14545(15) 0.09683(16) 0.17384(14) 0.0430(5) Uani 1 1 d . . .
H8 H 0.1485 0.0187 0.1882 0.052 Uiso 1 1 calc R . .
B9 B 0.05077(18) 0.27518(19) 0.16642(15) 0.0511(6) Uani 1 1 d . . .
H9 H -0.0046 0.3029 0.1758 0.061 Uiso 1 1 calc R . .
B10 B 0.04810(17) 0.15785(19) 0.13010(15) 0.0509(6) Uani 1 1 d . . .
H10 H -0.0113 0.1154 0.1117 0.061 Uiso 1 1 calc R . .
B11 B 0.11730(18) 0.18492(19) 0.22574(13) 0.0511(6) Uani 1 1 d . . .
H11 H 0.1080 0.1626 0.2768 0.061 Uiso 1 1 calc R . .
N1 N 0.0000 -0.14986(15) 0.2500 0.0375(5) Uani 1 2 d S . .
C2A C -0.0059(3) -0.2383(3) 0.2046(2) 0.0532(11) Uani 0.50 1 d PD A 2
H2A1 H -0.0654 -0.2563 0.1779 0.064 Uiso 0.50 1 calc PR A 2
H2A2 H 0.0230 -0.2919 0.2382 0.064 Uiso 0.50 1 calc PR A 2
C3A C 0.0338(13) -0.2230(12) 0.1475(9) 0.079(4) Uani 0.50 1 d PD A 2
H3A1 H 0.0065 -0.1688 0.1151 0.118 Uiso 0.50 1 calc PR A 2
H3A2 H 0.0265 -0.2811 0.1174 0.118 Uiso 0.50 1 calc PR A 2
H3A3 H 0.0937 -0.2095 0.1740 0.118 Uiso 0.50 1 calc PR A 2
C4A C 0.0943(3) -0.1413(3) 0.3061(2) 0.0488(10) Uani 0.50 1 d PD . 2
H4A1 H 0.1118 -0.2029 0.3330 0.059 Uiso 0.50 1 calc PR . 2
H4A2 H 0.1291 -0.1308 0.2773 0.059 Uiso 0.50 1 calc PR . 2
C5A C 0.1120(5) -0.0603(10) 0.3635(8) 0.064(4) Uani 0.50 1 d PD B 2
H5A1 H 0.1005 0.0018 0.3379 0.096 Uiso 0.50 1 calc PR B 2
H5A2 H 0.1709 -0.0628 0.3984 0.096 Uiso 0.50 1 calc PR B 2
H5A3 H 0.0761 -0.0681 0.3909 0.096 Uiso 0.50 1 calc PR B 2
C2B C 0.0533(3) -0.1632(4) 0.2057(3) 0.0592(12) Uani 0.50 1 d PD A 3
H2B1 H 0.1125 -0.1677 0.2412 0.071 Uiso 0.50 1 calc PR A 3
H2B2 H 0.0477 -0.1050 0.1751 0.071 Uiso 0.50 1 calc PR A 3
C3B C 0.0330(14) -0.2516(11) 0.1537(9) 0.077(4) Uani 0.50 1 d PD A 3
H3B1 H 0.0400 -0.3102 0.1832 0.115 Uiso 0.50 1 calc PR A 3
H3B2 H 0.0712 -0.2532 0.1280 0.115 Uiso 0.50 1 calc PR A 3
H3B3 H -0.0249 -0.2473 0.1169 0.115 Uiso 0.50 1 calc PR A 3
C4B C 0.0227(3) -0.0577(3) 0.2931(3) 0.0571(12) Uani 0.50 1 d PD A 3
H4B1 H -0.0174 -0.0455 0.3164 0.069 Uiso 0.50 1 calc PR A 3
H4B2 H 0.0184 -0.0041 0.2586 0.069 Uiso 0.50 1 calc PR A 3
C5B C 0.1127(7) -0.0615(10) 0.3543(8) 0.078(5) Uani 0.50 1 d PD A 3
H5B1 H 0.1194 -0.1195 0.3843 0.117 Uiso 0.50 1 calc PR A 3
H5B2 H 0.1226 -0.0048 0.3863 0.117 Uiso 0.50 1 calc PR A 3
H5B3 H 0.1531 -0.0625 0.3310 0.117 Uiso 0.50 1 calc PR A 3
N2 N 0.2500 -0.2500 0.0000 0.0611(8) Uani 1 2 d S . .
C6A C 0.2531(3) -0.1886(4) 0.0668(2) 0.0524(11) Uani 0.50 1 d P C 4
H6A1 H 0.2615 -0.2325 0.1089 0.063 Uiso 0.50 1 calc PR C 4
H6A2 H 0.3030 -0.1467 0.0818 0.063 Uiso 0.50 1 calc PR C 4
C7A C 0.1782(9) -0.1260(10) 0.0558(5) 0.051(2) Uani 0.50 1 d P C 4
H7A1 H 0.1685 -0.0817 0.0143 0.077 Uiso 0.50 1 calc PR C 4
H7A2 H 0.1888 -0.0892 0.1013 0.077 Uiso 0.50 1 calc PR C 4
H7A3 H 0.1286 -0.1665 0.0446 0.077 Uiso 0.50 1 calc PR C 4
C8A C 0.1673(3) -0.3217(4) -0.0129(2) 0.0536(11) Uani 0.50 1 d PD C 4
H8A1 H 0.1167 -0.2808 -0.0282 0.064 Uiso 0.50 1 calc PR C 4
H8A2 H 0.1598 -0.3652 -0.0551 0.064 Uiso 0.50 1 calc PR C 4
C9A C 0.1708(5) -0.3829(7) 0.0527(5) 0.073(2) Uani 0.50 1 d PD C 4
H9A1 H 0.2151 -0.4311 0.0638 0.110 Uiso 0.50 1 calc PR C 4
H9A2 H 0.1168 -0.4152 0.0401 0.110 Uiso 0.50 1 calc PR C 4
H9A3 H 0.1826 -0.3419 0.0963 0.110 Uiso 0.50 1 calc PR C 4
C6B C 0.1767(3) -0.1886(4) -0.0237(2) 0.0578(12) Uani 0.50 1 d P C 5
H6B1 H 0.1265 -0.2296 -0.0364 0.069 Uiso 0.50 1 calc PR C 5
H6B2 H 0.1719 -0.1548 -0.0697 0.069 Uiso 0.50 1 calc PR C 5
C7B C 0.1761(10) -0.1134(11) 0.0332(6) 0.068(3) Uani 0.50 1 d P C 5
H7B1 H 0.1856 -0.1451 0.0806 0.102 Uiso 0.50 1 calc PR C 5
H7B2 H 0.1217 -0.0808 0.0147 0.102 Uiso 0.50 1 calc PR C 5
H7B3 H 0.2205 -0.0663 0.0408 0.102 Uiso 0.50 1 calc PR C 5
C8B C 0.2786(3) -0.2989(3) 0.0702(2) 0.0524(11) Uani 0.50 1 d PD C 5
H8B1 H 0.2877 -0.2523 0.1108 0.063 Uiso 0.50 1 calc PR C 5
H8B2 H 0.3323 -0.3318 0.0798 0.063 Uiso 0.50 1 calc PR C 5
C9B C 0.2123(4) -0.3722(7) 0.0676(5) 0.066(2) Uani 0.50 1 d PD C 5
H9B1 H 0.1587 -0.3395 0.0557 0.099 Uiso 0.50 1 calc PR C 5
H9B2 H 0.2296 -0.4038 0.1161 0.099 Uiso 0.50 1 calc PR C 5
H9B3 H 0.2061 -0.4203 0.0292 0.099 Uiso 0.50 1 calc PR C 5
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'
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 B1 B3 138.94(19) . . ?
C2 B1 B7 100.75(17) . . ?
B3 B1 B7 52.38(15) . . ?
C2 B1 B6 100.75(16) . . ?
B3 B1 B6 51.21(14) . . ?
B7 B1 B6 82.65(15) . . ?
C2 B1 B5 49.77(12) . . ?
B3 B1 B5 102.88(17) . . ?
B7 B1 B5 105.68(16) . . ?
B6 B1 B5 53.38(13) . . ?
C2 B1 B4 49.15(12) . . ?
B3 B1 B4 104.42(18) . . ?
B7 B1 B4 54.02(13) . . ?
B6 B1 B4 105.85(16) . . ?
B5 B1 B4 81.70(14) . . ?
C21 C2 B4 122.75(16) . . ?
C21 C2 B5 120.33(17) . . ?
B4 C2 B5 115.15(17) . . ?
C21 C2 B1 124.03(16) . . ?
B4 C2 B1 79.18(17) . . ?
B5 C2 B1 78.27(16) . . ?
C21 C2 B8 124.46(16) . . ?
B4 C2 B8 67.41(15) . . ?
B5 C2 B8 66.30(14) . . ?
B1 C2 B8 111.46(16) . . ?
C26 C21 C22 118.25(19) . . ?
C26 C21 C2 120.49(18) . . ?
C22 C21 C2 121.24(17) . . ?
C23 C22 C21 120.9(2) . . ?
C22 C23 C24 119.8(2) . . ?
C25 C24 C23 119.6(2) . . ?
C24 C25 C26 120.6(2) . . ?
C25 C26 C21 120.8(2) . . ?
B6 B3 B7 107.6(2) . . ?
B6 B3 B1 74.30(17) . . ?
B7 B3 B1 73.22(17) . . ?
B6 B3 B9 64.69(17) . . ?
B7 B3 B9 62.94(16) . . ?
B1 B3 B9 103.43(19) . . ?
C2 B4 B10 107.30(17) . . ?
C2 B4 B8 58.72(13) . . ?
B10 B4 B8 59.30(14) . . ?
C2 B4 B7 110.62(18) . . ?
B10 B4 B7 59.86(14) . . ?
B8 B4 B7 107.96(15) . . ?
C2 B4 B1 51.67(13) . . ?
B10 B4 B1 95.68(15) . . ?
B8 B4 B1 90.10(15) . . ?
B7 B4 B1 61.82(14) . . ?
C2 B5 B11 108.16(18) . . ?
C2 B5 B8 59.09(13) . . ?
B11 B5 B8 60.04(14) . . ?
C2 B5 B6 111.81(17) . . ?
B11 B5 B6 59.67(15) . . ?
B8 B5 B6 109.08(19) . . ?
C2 B5 B1 51.95(12) . . ?
B11 B5 B1 96.49(16) . . ?
B8 B5 B1 91.19(15) . . ?
B6 B5 B1 62.76(14) . . ?
B3 B6 B11 111.9(2) . . ?
B3 B6 B9 60.60(16) . . ?
B11 B6 B9 59.47(15) . . ?
B3 B6 B5 116.17(18) . . ?
B11 B6 B5 58.74(15) . . ?
B9 B6 B5 107.41(18) . . ?
B3 B6 B1 54.49(14) . . ?
B11 B6 B1 96.63(16) . . ?
B9 B6 B1 89.91(16) . . ?
B5 B6 B1 63.86(13) . . ?
B3 B7 B9 60.76(15) . . ?
B3 B7 B10 110.83(18) . . ?
B9 B7 B10 59.11(14) . . ?
B3 B7 B4 116.10(18) . . ?
B9 B7 B4 107.79(17) . . ?
B10 B7 B4 58.42(14) . . ?
B3 B7 B1 54.39(14) . . ?
B9 B7 B1 91.03(17) . . ?
B10 B7 B1 96.30(16) . . ?
B4 B7 B1 64.16(13) . . ?
C2 B8 B10 103.69(16) . . ?
C2 B8 B11 104.13(16) . . ?
B10 B8 B11 61.31(14) . . ?
C2 B8 B5 54.61(12) . . ?
B10 B8 B5 104.61(17) . . ?
B11 B8 B5 59.59(15) . . ?
C2 B8 B4 53.87(12) . . ?
B10 B8 B4 59.74(14) . . ?
B11 B8 B4 104.88(16) . . ?
B5 B8 B4 96.30(16) . . ?
B3 B9 B10 108.97(17) . . ?
B3 B9 B7 56.29(16) . . ?
B10 B9 B7 61.34(15) . . ?
B3 B9 B11 106.99(19) . . ?
B10 B9 B11 61.29(15) . . ?
B7 B9 B11 105.64(16) . . ?
B3 B9 B6 54.71(15) . . ?
B10 B9 B6 104.84(18) . . ?
B7 B9 B6 95.62(17) . . ?
B11 B9 B6 59.65(16) . . ?
B9 B10 B8 112.27(19) . . ?
B9 B10 B4 110.88(19) . . ?
B8 B10 B4 60.96(14) . . ?
B9 B10 B7 59.55(14) . . ?
B8 B10 B7 110.77(17) . . ?
B4 B10 B7 61.72(14) . . ?
B9 B10 B11 59.70(15) . . ?
B8 B10 B11 59.39(14) . . ?
B4 B10 B11 104.36(18) . . ?
B7 B10 B11 103.17(18) . . ?
B5 B11 B8 60.38(14) . . ?
B5 B11 B9 110.84(17) . . ?
B8 B11 B9 111.59(17) . . ?
B5 B11 B6 61.59(16) . . ?
B8 B11 B6 110.91(17) . . ?
B9 B11 B6 60.87(16) . . ?
B5 B11 B10 103.71(16) . . ?
B8 B11 B10 59.30(14) . . ?
B9 B11 B10 59.01(15) . . ?
B6 B11 B10 104.05(17) . . ?
C2A N1 C2A 69.4(4) . 2 ?
C2A N1 C4B 167.8(3) . . ?
C2A N1 C4B 115.5(3) 2 . ?
C2A N1 C4B 115.5(3) . 2 ?
C2A N1 C4B 167.8(3) 2 2 ?
C4B N1 C4B 62.3(4) . 2 ?
C2A N1 C2B 109.1(3) . 2 ?
C2A N1 C2B 58.1(3) 2 2 ?
C4B N1 C2B 82.4(3) . 2 ?
C4B N1 C2B 110.1(3) 2 2 ?
C2A N1 C2B 58.1(3) . . ?
C2A N1 C2B 109.1(3) 2 . ?
C4B N1 C2B 110.1(3) . . ?
C4B N1 C2B 82.4(3) 2 . ?
C2B N1 C2B 165.9(4) 2 . ?
C2A N1 C4A 106.4(3) . . ?
C2A N1 C4A 81.0(3) 2 . ?
C4B N1 C4A 64.8(2) . . ?
C4B N1 C4A 107.1(3) 2 . ?
C2B N1 C4A 108.5(3) 2 . ?
C2B N1 C4A 72.7(3) . . ?
C2A N1 C4A 81.0(3) . 2 ?
C2A N1 C4A 106.4(3) 2 2 ?
C4B N1 C4A 107.1(3) . 2 ?
C4B N1 C4A 64.8(2) 2 2 ?
C2B N1 C4A 72.7(3) 2 2 ?
C2B N1 C4A 108.5(3) . 2 ?
C4A N1 C4A 171.3(3) . 2 ?
N1 C2A C3A 111.8(6) . . ?
C5A C4A N1 114.6(4) . . ?
C5A C4A C2A 119.8(7) . 2 ?
N1 C4A C2A 47.85(18) . 2 ?
N1 C2B C3B 116.4(7) . . ?
N1 C4B C5B 111.4(5) . . ?
C8B N2 C8B 180.0(4) 7_545 . ?
C8B N2 C6B 120.8(3) 7_545 7_545 ?
C8B N2 C6B 59.2(3) . 7_545 ?
C8B N2 C6B 59.2(3) 7_545 . ?
C8B N2 C6B 120.8(3) . . ?
C6B N2 C6B 180.0(4) 7_545 . ?
C8B N2 C6A 64.6(3) 7_545 7_545 ?
C8B N2 C6A 115.4(3) . 7_545 ?
C6B N2 C6A 70.9(2) 7_545 7_545 ?
C6B N2 C6A 109.1(2) . 7_545 ?
C8B N2 C6A 115.4(3) 7_545 . ?
C8B N2 C6A 64.6(3) . . ?
C6B N2 C6A 109.1(2) 7_545 . ?
C6B N2 C6A 70.9(2) . . ?
C6A N2 C6A 180.0(3) 7_545 . ?
C8B N2 C8A 79.1(2) 7_545 7_545 ?
C8B N2 C8A 100.9(2) . 7_545 ?
C6B N2 C8A 73.2(3) 7_545 7_545 ?
C6B N2 C8A 106.8(3) . 7_545 ?
C6A N2 C8A 101.2(2) 7_545 7_545 ?
C6A N2 C8A 78.8(2) . 7_545 ?
C8B N2 C8A 100.9(2) 7_545 . ?
C8B N2 C8A 79.1(2) . . ?
C6B N2 C8A 106.8(3) 7_545 . ?
C6B N2 C8A 73.2(3) . . ?
C6A N2 C8A 78.8(2) 7_545 . ?
C6A N2 C8A 101.2(2) . . ?
C8A N2 C8A 180.0(4) 7_545 . ?
C7A C6A N2 117.5(5) . . ?
C9A C8A N2 117.4(4) . . ?
N2 C6B C7B 115.5(6) . . ?
N2 C8B C9B 108.5(4) . . ?
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 C2 1.643(3) . ?
B1 B3 1.711(4) . ?
B1 B7 2.015(4) . ?
B1 B6 2.023(4) . ?
B1 B5 2.043(4) . ?
B1 B4 2.057(4) . ?
C2 C21 1.492(3) . ?
C2 B4 1.584(3) . ?
C2 B5 1.593(3) . ?
C2 B8 1.676(3) . ?
C21 C26 1.393(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.397(4) . ?
C24 C25 1.372(4) . ?
C25 C26 1.387(3) . ?
B3 B6 1.638(4) . ?
B3 B7 1.667(4) . ?
B3 B9 1.748(4) . ?
B4 B10 1.789(4) . ?
B4 B8 1.811(3) . ?
B4 B7 1.849(4) . ?
B5 B11 1.775(4) . ?
B5 B8 1.789(4) . ?
B5 B6 1.826(4) . ?
B6 B11 1.792(4) . ?
B6 B9 1.814(4) . ?
B7 B9 1.784(3) . ?
B7 B10 1.816(4) . ?
B8 B10 1.781(4) . ?
B8 B11 1.783(3) . ?
B9 B10 1.776(4) . ?
B9 B11 1.789(4) . ?
B10 B11 1.817(4) . ?
N1 C2A 1.499(4) . ?
N1 C2A 1.499(4) 2 ?
N1 C4B 1.500(5) . ?
N1 C4B 1.500(5) 2 ?
N1 C2B 1.514(4) 2 ?
N1 C2B 1.514(4) . ?
N1 C4A 1.574(4) . ?
N1 C4A 1.574(4) 2 ?
C2A C3A 1.547(9) . ?
C4A C5A 1.535(9) . ?
C4A C2A 1.997(6) 2 ?
C2B C3B 1.546(9) . ?
C4B C5B 1.548(9) . ?
N2 C8B 1.434(4) 7_545 ?
N2 C8B 1.434(4) . ?
N2 C6B 1.451(4) 7_545 ?
N2 C6B 1.451(4) . ?
N2 C6A 1.546(4) 7_545 ?
N2 C6A 1.546(4) . ?
N2 C8A 1.688(5) 7_545 ?
N2 C8A 1.688(5) . ?
C6A C7A 1.512(15) . ?
C8A C9A 1.523(8) . ?
C6B C7B 1.533(14) . ?
C8B C9B 1.527(7) . ?
