#------------------------------------------------------------------------------
#$Date: 2022-02-18 23:56:25 +0100 (vie 18 de feb de 2022) $
#$Revision: 273033 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/97/7129734.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_7129734
loop_
_publ_author_name
'Shmalko, Akim'
'Cendoya, Paula'
'Anufriev, Sergey A.'
'Suponitsky, Kyrill'
'Gabel, Detlef'
'Sivaev, Igor B.'
_publ_section_title
;
 New approaches to functionalization of the 1-carba-closo-decaborate anion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06395B
_journal_year                    2022
_chemical_formula_moiety         'C9 H15 B9 N -, C16 H36 N'
_chemical_formula_sum            'C25 H51 B9 N2'
_chemical_formula_weight         476.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-01-17 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5390(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8223(7)
_cell_length_b                   16.3903(12)
_cell_length_c                   18.7512(12)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.30
_cell_volume                     3015.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material
'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12765
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0719P)²+0.5796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4185
_reflns_number_total             6531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06395b2.cif
_cod_data_source_block           siv52
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129734
_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.
;
_shelxl_version_number           2014/6
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'
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
C1 C 0.6068(2) 0.74699(13) -0.04412(12) 0.0281(5) Uani 1 1 d . . . . .
B2 B 0.7003(2) 0.80951(14) 0.00135(13) 0.0228(5) Uani 1 1 d . . . . .
B3 B 0.7058(3) 0.69647(14) 0.00917(14) 0.0259(5) Uani 1 1 d . . . . .
B4 B 0.7030(3) 0.68889(16) -0.08805(15) 0.0337(6) Uani 1 1 d . . . . .
B5 B 0.6971(3) 0.80052(15) -0.09563(14) 0.0280(6) Uani 1 1 d . . . . .
B6 B 0.8563(2) 0.75688(13) 0.02929(13) 0.0223(5) Uani 1 1 d . . . . .
B7 B 0.8593(3) 0.67208(15) -0.03591(15) 0.0323(6) Uani 1 1 d . . . . .
B8 B 0.8535(3) 0.74588(17) -0.10976(15) 0.0342(6) Uani 1 1 d . . . . .
B9 B 0.8512(3) 0.83009(15) -0.04601(14) 0.0254(5) Uani 1 1 d . . . . .
B10 B 0.9660(3) 0.75344(16) -0.03870(15) 0.0319(6) Uani 1 1 d . . . . .
N1 N 0.90832(16) 0.76122(9) 0.10539(9) 0.0208(4) Uani 1 1 d . . . . .
C2 C 1.0435(2) 0.75058(11) 0.12794(12) 0.0241(5) Uani 1 1 d . . . . .
H2A H 1.1167 0.7464 0.0967 0.029 Uiso 1 1 calc R U . . .
C3 C 1.0582(2) 0.74690(11) 0.20018(12) 0.0266(5) Uani 1 1 d . . . . .
H3A H 1.1409 0.7397 0.2276 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9255(2) 0.75599(11) 0.22703(12) 0.0228(4) Uani 1 1 d . . . . .
C5 C 0.8743(2) 0.75846(12) 0.29595(12) 0.0266(5) Uani 1 1 d . . . . .
H5A H 0.9339 0.7520 0.3368 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7366(2) 0.77033(12) 0.30346(12) 0.0281(5) Uani 1 1 d . . . . .
H6A H 0.7015 0.7724 0.3498 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6483(2) 0.77929(11) 0.24337(12) 0.0246(5) Uani 1 1 d . . . . .
H7A H 0.5539 0.7876 0.2498 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6946(2) 0.77640(11) 0.17509(11) 0.0218(4) Uani 1 1 d . . . . .
H8A H 0.6334 0.7822 0.1347 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8339(2) 0.76466(10) 0.16678(11) 0.0190(4) Uani 1 1 d . . . . .
C10 C 1.0594(2) -0.04362(11) 0.22454(12) 0.0231(5) Uani 1 1 d . . . . .
H10A H 1.0191 -0.0843 0.1908 0.028 Uiso 1 1 calc R U . . .
H10B H 1.0844 -0.0725 0.2696 0.028 Uiso 1 1 calc R U . . .
C11 C 1.1890(2) -0.01003(12) 0.19364(13) 0.0286(5) Uani 1 1 d . . . . .
H11A H 1.1654 0.0189 0.1484 0.034 Uiso 1 1 calc R U . . .
H11B H 1.2315 0.0299 0.2274 0.034 Uiso 1 1 calc R U . . .
C12 C 1.2904(2) -0.07754(14) 0.17963(15) 0.0389(6) Uani 1 1 d . . . . .
H12A H 1.2477 -0.1176 0.1460 0.047 Uiso 1 1 calc R U . . .
H12B H 1.3144 -0.1063 0.2249 0.047 Uiso 1 1 calc R U . . .
C13 C 1.4198(2) -0.04387(15) 0.14833(14) 0.0380(6) Uani 1 1 d . . . . .
H13A H 1.4831 -0.0888 0.1403 0.057 Uiso 1 1 calc R U . . .
H13B H 1.4627 -0.0046 0.1817 0.057 Uiso 1 1 calc R U . . .
H13C H 1.3965 -0.0166 0.1029 0.057 Uiso 1 1 calc R U . . .
C14 C 1.0101(2) 0.08649(11) 0.28802(12) 0.0253(5) Uani 1 1 d . . . . .
H14A H 0.9391 0.1285 0.2939 0.030 Uiso 1 1 calc R U . . .
H14B H 1.0865 0.1128 0.2641 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0615(2) 0.05848(12) 0.36165(12) 0.0273(5) Uani 1 1 d . . . . .
H15A H 1.1236 0.0114 0.3568 0.033 Uiso 1 1 calc R U . . .
H15B H 0.9835 0.0405 0.3894 0.033 Uiso 1 1 calc R U . . .
C16 C 1.1367(2) 0.12718(14) 0.40135(13) 0.0346(6) Uani 1 1 d . . . . .
H16A H 1.2182 0.1425 0.3751 0.041 Uiso 1 1 calc R U . . .
H16B H 1.0766 0.1756 0.4029 0.041 Uiso 1 1 calc R U . . .
C17 C 1.1805(3) 0.10278(17) 0.47686(15) 0.0468(7) Uani 1 1 d . . . . .
H17A H 1.2319 0.1476 0.4999 0.070 Uiso 1 1 calc R U . . .
H17B H 1.2382 0.0541 0.4756 0.070 Uiso 1 1 calc R U . . .
H17C H 1.0997 0.0909 0.5039 0.070 Uiso 1 1 calc R U . . .
C18 C 0.83560(19) -0.02395(11) 0.27521(12) 0.0225(5) Uani 1 1 d . . . . .
H18A H 0.7992 -0.0666 0.2422 0.027 Uiso 1 1 calc R U . . .
H18B H 0.8737 -0.0518 0.3185 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7179(2) 0.02996(12) 0.29653(13) 0.0273(5) Uani 1 1 d . . . . .
H19A H 0.6756 0.0563 0.2535 0.033 Uiso 1 1 calc R U . . .
H19B H 0.7525 0.0734 0.3292 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6111(2) -0.02072(13) 0.33343(13) 0.0295(5) Uani 1 1 d . . . . .
H20A H 0.5773 -0.0643 0.3006 0.035 Uiso 1 1 calc R U . . .
H20B H 0.6540 -0.0471 0.3763 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4909(2) 0.03110(14) 0.35562(14) 0.0359(6) Uani 1 1 d . . . . .
H21A H 0.4231 -0.0040 0.3771 0.054 Uiso 1 1 calc R U . . .
H21B H 0.4495 0.0584 0.3135 0.054 Uiso 1 1 calc R U . . .
H21C H 0.5231 0.0721 0.3904 0.054 Uiso 1 1 calc R U . . .
C22 C 0.9007(2) 0.06083(12) 0.17006(12) 0.0254(5) Uani 1 1 d . . . . .
H22A H 0.8298 0.1011 0.1814 0.030 Uiso 1 1 calc R U . . .
H22B H 0.9775 0.0913 0.1503 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8421(3) 0.00402(14) 0.11251(14) 0.0411(6) Uani 1 1 d . . . . .
H23A H 0.7635 -0.0257 0.1312 0.049 Uiso 1 1 calc R U . . .
H23B H 0.9120 -0.0367 0.1008 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7955(2) 0.04945(14) 0.04429(13) 0.0368(6) Uani 1 1 d . . . . .
H24A H 0.8719 0.0835 0.0286 0.044 Uiso 1 1 calc R U . . .
H24B H 0.7743 0.0089 0.0063 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6747(3) 0.10235(18) 0.05209(15) 0.0513(7) Uani 1 1 d . . . . .
H25A H 0.6484 0.1268 0.0058 0.077 Uiso 1 1 calc R U . . .
H25B H 0.6969 0.1456 0.0868 0.077 Uiso 1 1 calc R U . . .
H25C H 0.5990 0.0696 0.0688 0.077 Uiso 1 1 calc R U . . .
N1S N 0.95148(16) 0.02018(9) 0.23952(10) 0.0214(4) Uani 1 1 d . . . . .
H1 H 0.505(2) 0.7472(13) -0.0454(12) 0.033(6) Uiso 1 1 d . . . . .
H2 H 0.653(2) 0.8561(13) 0.0358(12) 0.028(6) Uiso 1 1 d . . . . .
H3 H 0.668(2) 0.6554(14) 0.0514(12) 0.037(6) Uiso 1 1 d . . . . .
H4 H 0.654(2) 0.6395(14) -0.1223(13) 0.037(7) Uiso 1 1 d . . . . .
H5 H 0.645(2) 0.8406(13) -0.1359(12) 0.026(6) Uiso 1 1 d . . . . .
H7 H 0.898(3) 0.6110(16) -0.0313(14) 0.055(8) Uiso 1 1 d . . . . .
H8 H 0.888(2) 0.7410(14) -0.1699(13) 0.044(7) Uiso 1 1 d . . . . .
H9 H 0.883(2) 0.8993(13) -0.0491(12) 0.036(6) Uiso 1 1 d . . . . .
H10 H 1.082(3) 0.7549(14) -0.0373(13) 0.044(7) Uiso 1 1 d . . . . .
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
B3 C1 B4 69.83(17) . . ?
B3 C1 B2 71.25(15) . . ?
B4 C1 B2 108.59(19) . . ?
B3 C1 B5 108.90(19) . . ?
B4 C1 B5 70.08(16) . . ?
B2 C1 B5 69.50(15) . . ?
B3 C1 H1 126.8(13) . . ?
B4 C1 H1 127.2(13) . . ?
B2 C1 H1 124.1(13) . . ?
B5 C1 H1 124.3(13) . . ?
C1 B2 B9 108.95(18) . . ?
C1 B2 B6 107.89(17) . . ?
B9 B2 B6 61.75(13) . . ?
C1 B2 B5 55.37(13) . . ?
B9 B2 B5 59.96(14) . . ?
B6 B2 B5 103.09(16) . . ?
C1 B2 B3 54.32(13) . . ?
B9 B2 B3 101.82(16) . . ?
B6 B2 B3 58.84(13) . . ?
B5 B2 B3 89.85(16) . . ?
C1 B2 H2 120.4(11) . . ?
B9 B2 H2 122.1(11) . . ?
B6 B2 H2 121.7(11) . . ?
B5 B2 H2 130.1(11) . . ?
B3 B2 H2 130.4(11) . . ?
C1 B3 B6 108.48(17) . . ?
C1 B3 B7 108.68(19) . . ?
B6 B3 B7 61.71(14) . . ?
C1 B3 B4 55.12(14) . . ?
B6 B3 B4 102.82(17) . . ?
B7 B3 B4 59.57(15) . . ?
C1 B3 B2 54.43(13) . . ?
B6 B3 B2 59.37(12) . . ?
B7 B3 B2 101.86(16) . . ?
B4 B3 B2 89.43(16) . . ?
C1 B3 H3 122.8(11) . . ?
B6 B3 H3 118.7(12) . . ?
B7 B3 H3 120.8(11) . . ?
B4 B3 H3 132.5(12) . . ?
B2 B3 H3 130.3(12) . . ?
C1 B4 B7 108.68(19) . . ?
C1 B4 B8 108.44(18) . . ?
B7 B4 B8 61.11(16) . . ?
C1 B4 B3 55.05(14) . . ?
B7 B4 B3 59.66(15) . . ?
B8 B4 B3 102.30(18) . . ?
C1 B4 B5 55.10(13) . . ?
B7 B4 B5 102.55(18) . . ?
B8 B4 B5 59.45(14) . . ?
B3 B4 B5 90.48(16) . . ?
C1 B4 H4 118.4(11) . . ?
B7 B4 H4 122.0(12) . . ?
B8 B4 H4 125.0(12) . . ?
B3 B4 H4 127.2(12) . . ?
B5 B4 H4 131.3(12) . . ?
C1 B5 B9 108.05(19) . . ?
C1 B5 B8 108.29(18) . . ?
B9 B5 B8 60.70(15) . . ?
C1 B5 B2 55.13(13) . . ?
B9 B5 B2 59.19(14) . . ?
B8 B5 B2 102.06(18) . . ?
C1 B5 B4 54.82(14) . . ?
B9 B5 B4 101.80(18) . . ?
B8 B5 B4 59.57(15) . . ?
B2 B5 B4 90.24(16) . . ?
C1 B5 H5 118.9(11) . . ?
B9 B5 H5 122.9(11) . . ?
B8 B5 H5 124.3(11) . . ?
B2 B5 H5 128.2(11) . . ?
B4 B5 H5 130.9(11) . . ?
N1 B6 B10 120.94(18) . . ?
N1 B6 B3 117.87(17) . . ?
B10 B6 B3 111.35(18) . . ?
N1 B6 B2 120.07(17) . . ?
B10 B6 B2 110.66(18) . . ?
B3 B6 B2 61.79(13) . . ?
N1 B6 B9 133.87(17) . . ?
B10 B6 B9 56.52(14) . . ?
B3 B6 B9 101.64(17) . . ?
B2 B6 B9 58.54(13) . . ?
N1 B6 B7 130.58(17) . . ?
B10 B6 B7 56.82(14) . . ?
B3 B6 B7 59.16(14) . . ?
B2 B6 B7 101.78(17) . . ?
B9 B6 B7 89.07(16) . . ?
B10 B7 B4 112.00(19) . . ?
B10 B7 B3 111.69(17) . . ?
B4 B7 B3 60.77(15) . . ?
B10 B7 B8 57.21(15) . . ?
B4 B7 B8 59.60(16) . . ?
B3 B7 B8 102.03(17) . . ?
B10 B7 B6 57.24(14) . . ?
B4 B7 B6 101.82(17) . . ?
B3 B7 B6 59.12(13) . . ?
B8 B7 B6 90.15(15) . . ?
B10 B7 H7 121.0(14) . . ?
B4 B7 H7 118.6(14) . . ?
B3 B7 H7 118.2(14) . . ?
B8 B7 H7 132.3(15) . . ?
B6 B7 H7 131.5(15) . . ?
B10 B8 B5 112.11(19) . . ?
B10 B8 B4 111.75(19) . . ?
B5 B8 B4 60.98(15) . . ?
B10 B8 B9 57.15(15) . . ?
B5 B8 B9 59.63(14) . . ?
B4 B8 B9 102.04(17) . . ?
B10 B8 B7 57.25(15) . . ?
B5 B8 B7 102.34(17) . . ?
B4 B8 B7 59.29(15) . . ?
B9 B8 B7 90.29(16) . . ?
B10 B8 H8 122.8(12) . . ?
B5 B8 H8 116.8(12) . . ?
B4 B8 H8 116.6(11) . . ?
B9 B8 H8 132.8(11) . . ?
B7 B8 H8 131.8(11) . . ?
B10 B9 B2 112.52(17) . . ?
B10 B9 B5 112.52(19) . . ?
B2 B9 B5 60.85(14) . . ?
B10 B9 B8 57.56(15) . . ?
B2 B9 B8 102.51(17) . . ?
B5 B9 B8 59.67(15) . . ?
B10 B9 B6 57.38(14) . . ?
B2 B9 B6 59.71(13) . . ?
B5 B9 B6 102.27(16) . . ?
B8 B9 B6 90.50(15) . . ?
B10 B9 H9 122.8(11) . . ?
B2 B9 H9 115.6(11) . . ?
B5 B9 H9 116.8(11) . . ?
B8 B9 H9 133.2(11) . . ?
B6 B9 H9 131.5(11) . . ?
B9 B10 B8 65.29(16) . . ?
B9 B10 B7 100.15(19) . . ?
B8 B10 B7 65.54(17) . . ?
B9 B10 B6 66.10(15) . . ?
B8 B10 B6 100.30(19) . . ?
B7 B10 B6 65.93(15) . . ?
B9 B10 H10 130.5(12) . . ?
B8 B10 H10 129.5(13) . . ?
B7 B10 H10 129.3(12) . . ?
B6 B10 H10 130.2(13) . . ?
C2 N1 C9 106.48(17) . . ?
C2 N1 B6 124.54(17) . . ?
C9 N1 B6 128.41(17) . . ?
C3 C2 N1 111.58(18) . . ?
C3 C2 H2A 124.2 . . ?
N1 C2 H2A 124.2 . . ?
C2 C3 C4 106.84(19) . . ?
C2 C3 H3A 126.6 . . ?
C4 C3 H3A 126.6 . . ?
C5 C4 C9 119.24(19) . . ?
C5 C4 C3 134.1(2) . . ?
C9 C4 C3 106.62(19) . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 121.7(2) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C7 C8 C9 118.3(2) . . ?
C7 C8 H8A 120.9 . . ?
C9 C8 H8A 120.9 . . ?
N1 C9 C8 130.58(19) . . ?
N1 C9 C4 108.48(17) . . ?
C8 C9 C4 120.92(19) . . ?
N1S C10 C11 114.93(15) . . ?
N1S C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
N1S C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 111.55(17) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.49(18) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1S C14 C15 115.52(16) . . ?
N1S C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
N1S C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 110.79(18) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 111.9(2) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1S 115.43(15) . . ?
C19 C18 H18A 108.4 . . ?
N1S C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
N1S C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 110.37(16) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 112.05(17) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N1S 115.96(17) . . ?
C23 C22 H22A 108.3 . . ?
N1S C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
N1S C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C24 112.64(19) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 114.4(2) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 N1S C10 110.72(15) . . ?
C14 N1S C22 107.48(15) . . ?
C10 N1S C22 110.23(16) . . ?
C14 N1S C18 110.35(16) . . ?
C10 N1S C18 107.08(14) . . ?
C22 N1S C18 111.01(15) . . ?
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
C1 B3 1.595(3) . ?
C1 B4 1.596(3) . ?
C1 B2 1.597(3) . ?
C1 B5 1.602(3) . ?
C1 H1 1.00(2) . ?
B2 B9 1.793(3) . ?
B2 B6 1.815(3) . ?
B2 B5 1.823(4) . ?
B2 B3 1.859(3) . ?
B2 H2 1.12(2) . ?
B3 B6 1.805(3) . ?
B3 B7 1.806(4) . ?
B3 B4 1.826(4) . ?
B3 H3 1.12(2) . ?
B4 B7 1.805(4) . ?
B4 B8 1.810(4) . ?
B4 B5 1.836(4) . ?
B4 H4 1.13(2) . ?
B5 B9 1.807(4) . ?
B5 B8 1.808(4) . ?
B5 H5 1.11(2) . ?
B6 N1 1.496(3) . ?
B6 B10 1.706(3) . ?
B6 B9 1.852(3) . ?
B6 B7 1.852(3) . ?
B7 B10 1.698(4) . ?
B7 B8 1.838(4) . ?
B7 H7 1.07(3) . ?
B8 B10 1.697(4) . ?
B8 B9 1.827(4) . ?
B8 H8 1.20(2) . ?
B9 B10 1.689(4) . ?
B9 H9 1.18(2) . ?
B10 H10 1.14(2) . ?
N1 C2 1.386(3) . ?
N1 C9 1.392(2) . ?
C2 C3 1.357(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.426(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(3) . ?
C4 C9 1.420(3) . ?
C5 C6 1.380(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.399(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.398(3) . ?
C8 H8A 0.9500 . ?
C10 N1S 1.524(2) . ?
C10 C11 1.524(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.526(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1S 1.515(3) . ?
C14 C15 1.520(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.515(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.523(3) . ?
C18 N1S 1.528(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.519(3) . ?
C22 N1S 1.527(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.532(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.482(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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
B3 C1 B2 B9 91.15(18) . . . . ?
B4 C1 B2 B9 31.0(2) . . . . ?
B5 C1 B2 B9 -28.32(17) . . . . ?
B3 C1 B2 B6 25.67(17) . . . . ?
B4 C1 B2 B6 -34.4(2) . . . . ?
B5 C1 B2 B6 -93.80(18) . . . . ?
B3 C1 B2 B5 119.47(18) . . . . ?
B4 C1 B2 B5 59.37(18) . . . . ?
B4 C1 B2 B3 -60.11(18) . . . . ?
B5 C1 B2 B3 -119.47(18) . . . . ?
B4 C1 B3 B6 92.99(19) . . . . ?
B2 C1 B3 B6 -25.92(17) . . . . ?
B5 C1 B3 B6 33.6(2) . . . . ?
B4 C1 B3 B7 27.47(18) . . . . ?
B2 C1 B3 B7 -91.43(18) . . . . ?
B5 C1 B3 B7 -31.9(2) . . . . ?
B2 C1 B3 B4 -118.91(18) . . . . ?
B5 C1 B3 B4 -59.37(18) . . . . ?
B4 C1 B3 B2 118.91(18) . . . . ?
B5 C1 B3 B2 59.53(17) . . . . ?
B9 B2 B3 C1 -104.96(19) . . . . ?
B6 B2 B3 C1 -151.20(19) . . . . ?
B5 B2 B3 C1 -45.75(15) . . . . ?
C1 B2 B3 B6 151.20(19) . . . . ?
B9 B2 B3 B6 46.24(16) . . . . ?
B5 B2 B3 B6 105.44(16) . . . . ?
C1 B2 B3 B7 104.60(19) . . . . ?
B9 B2 B3 B7 -0.4(2) . . . . ?
B6 B2 B3 B7 -46.60(16) . . . . ?
B5 B2 B3 B7 58.85(18) . . . . ?
C1 B2 B3 B4 45.91(16) . . . . ?
B9 B2 B3 B4 -59.05(18) . . . . ?
B6 B2 B3 B4 -105.29(17) . . . . ?
B5 B2 B3 B4 0.15(17) . . . . ?
B3 C1 B4 B7 -27.50(18) . . . . ?
B2 C1 B4 B7 33.5(2) . . . . ?
B5 C1 B4 B7 92.5(2) . . . . ?
B3 C1 B4 B8 -92.4(2) . . . . ?
B2 C1 B4 B8 -31.4(2) . . . . ?
B5 C1 B4 B8 27.65(19) . . . . ?
B2 C1 B4 B3 61.00(17) . . . . ?
B5 C1 B4 B3 120.01(18) . . . . ?
B3 C1 B4 B5 -120.01(18) . . . . ?
B2 C1 B4 B5 -59.01(18) . . . . ?
B6 B3 B4 C1 -103.75(18) . . . . ?
B7 B3 B4 C1 -149.55(19) . . . . ?
B2 B3 B4 C1 -45.41(14) . . . . ?
C1 B3 B4 B7 149.55(19) . . . . ?
B6 B3 B4 B7 45.80(15) . . . . ?
B2 B3 B4 B7 104.14(16) . . . . ?
C1 B3 B4 B8 104.03(19) . . . . ?
B6 B3 B4 B8 0.3(2) . . . . ?
B7 B3 B4 B8 -45.52(16) . . . . ?
B2 B3 B4 B8 58.62(18) . . . . ?
C1 B3 B4 B5 45.26(15) . . . . ?
B6 B3 B4 B5 -58.49(18) . . . . ?
B7 B3 B4 B5 -104.29(18) . . . . ?
B2 B3 B4 B5 -0.15(16) . . . . ?
B3 C1 B5 B9 -32.7(2) . . . . ?
B4 C1 B5 B9 -91.9(2) . . . . ?
B2 C1 B5 B9 27.92(17) . . . . ?
B3 C1 B5 B8 31.6(2) . . . . ?
B4 C1 B5 B8 -27.67(19) . . . . ?
B2 C1 B5 B8 92.17(19) . . . . ?
B3 C1 B5 B2 -60.61(17) . . . . ?
B4 C1 B5 B2 -119.84(18) . . . . ?
B3 C1 B5 B4 59.22(18) . . . . ?
B2 C1 B5 B4 119.84(18) . . . . ?
B9 B2 B5 C1 148.78(19) . . . . ?
B6 B2 B5 C1 102.87(18) . . . . ?
B3 B2 B5 C1 45.00(15) . . . . ?
C1 B2 B5 B9 -148.78(19) . . . . ?
B6 B2 B5 B9 -45.91(15) . . . . ?
B3 B2 B5 B9 -103.78(16) . . . . ?
C1 B2 B5 B8 -104.02(19) . . . . ?
B9 B2 B5 B8 44.76(16) . . . . ?
B6 B2 B5 B8 -1.15(19) . . . . ?
B3 B2 B5 B8 -59.02(17) . . . . ?
C1 B2 B5 B4 -45.15(15) . . . . ?
B9 B2 B5 B4 103.63(17) . . . . ?
B6 B2 B5 B4 57.72(18) . . . . ?
B3 B2 B5 B4 -0.15(16) . . . . ?
B7 B4 B5 C1 -104.2(2) . . . . ?
B8 B4 B5 C1 -149.2(2) . . . . ?
B3 B4 B5 C1 -45.22(15) . . . . ?
C1 B4 B5 B9 103.88(19) . . . . ?
B7 B4 B5 B9 -0.3(2) . . . . ?
B8 B4 B5 B9 -45.37(17) . . . . ?
B3 B4 B5 B9 58.67(19) . . . . ?
C1 B4 B5 B8 149.2(2) . . . . ?
B7 B4 B5 B8 45.08(18) . . . . ?
B3 B4 B5 B8 104.03(18) . . . . ?
C1 B4 B5 B2 45.37(15) . . . . ?
B7 B4 B5 B2 -58.80(19) . . . . ?
B8 B4 B5 B2 -103.88(17) . . . . ?
B3 B4 B5 B2 0.16(17) . . . . ?
C1 B3 B6 N1 135.48(19) . . . . ?
B7 B3 B6 N1 -122.8(2) . . . . ?
B4 B3 B6 N1 -167.36(17) . . . . ?
B2 B3 B6 N1 111.07(19) . . . . ?
C1 B3 B6 B10 -78.3(2) . . . . ?
B7 B3 B6 B10 23.43(18) . . . . ?
B4 B3 B6 B10 -21.2(2) . . . . ?
B2 B3 B6 B10 -102.73(19) . . . . ?
C1 B3 B6 B2 24.41(16) . . . . ?
B7 B3 B6 B2 126.15(18) . . . . ?
B4 B3 B6 B2 81.57(17) . . . . ?
C1 B3 B6 B9 -19.9(2) . . . . ?
B7 B3 B6 B9 81.81(17) . . . . ?
B4 B3 B6 B9 37.23(18) . . . . ?
B2 B3 B6 B9 -44.34(14) . . . . ?
C1 B3 B6 B7 -101.7(2) . . . . ?
B4 B3 B6 B7 -44.59(16) . . . . ?
B2 B3 B6 B7 -126.15(18) . . . . ?
C1 B2 B6 N1 -131.88(19) . . . . ?
B9 B2 B6 N1 125.8(2) . . . . ?
B5 B2 B6 N1 170.67(17) . . . . ?
B3 B2 B6 N1 -107.6(2) . . . . ?
C1 B2 B6 B10 79.6(2) . . . . ?
B9 B2 B6 B10 -22.79(17) . . . . ?
B5 B2 B6 B10 22.1(2) . . . . ?
B3 B2 B6 B10 103.84(19) . . . . ?
C1 B2 B6 B3 -24.28(16) . . . . ?
B9 B2 B6 B3 -126.63(17) . . . . ?
B5 B2 B6 B3 -81.73(16) . . . . ?
C1 B2 B6 B9 102.35(19) . . . . ?
B5 B2 B6 B9 44.90(15) . . . . ?
B3 B2 B6 B9 126.63(17) . . . . ?
C1 B2 B6 B7 20.8(2) . . . . ?
B9 B2 B6 B7 -81.54(17) . . . . ?
B5 B2 B6 B7 -36.64(18) . . . . ?
B3 B2 B6 B7 45.09(15) . . . . ?
C1 B4 B7 B10 -77.3(2) . . . . ?
B8 B4 B7 B10 23.90(18) . . . . ?
B3 B4 B7 B10 -103.3(2) . . . . ?
B5 B4 B7 B10 -20.2(2) . . . . ?
C1 B4 B7 B3 26.01(17) . . . . ?
B8 B4 B7 B3 127.23(17) . . . . ?
B5 B4 B7 B3 83.09(17) . . . . ?
C1 B4 B7 B8 -101.2(2) . . . . ?
B3 B4 B7 B8 -127.23(17) . . . . ?
B5 B4 B7 B8 -44.14(16) . . . . ?
C1 B4 B7 B6 -18.1(2) . . . . ?
B8 B4 B7 B6 83.12(17) . . . . ?
B3 B4 B7 B6 -44.11(15) . . . . ?
B5 B4 B7 B6 39.0(2) . . . . ?
C1 B3 B7 B10 77.8(2) . . . . ?
B6 B3 B7 B10 -23.60(19) . . . . ?
B4 B3 B7 B10 103.9(2) . . . . ?
B2 B3 B7 B10 21.6(2) . . . . ?
C1 B3 B7 B4 -26.03(17) . . . . ?
B6 B3 B7 B4 -127.46(17) . . . . ?
B2 B3 B7 B4 -82.23(17) . . . . ?
C1 B3 B7 B8 18.6(2) . . . . ?
B6 B3 B7 B8 -82.86(17) . . . . ?
B4 B3 B7 B8 44.60(16) . . . . ?
B2 B3 B7 B8 -37.6(2) . . . . ?
C1 B3 B7 B6 101.42(18) . . . . ?
B4 B3 B7 B6 127.46(17) . . . . ?
B2 B3 B7 B6 45.23(15) . . . . ?
N1 B6 B7 B10 -104.4(2) . . . . ?
B3 B6 B7 B10 153.7(2) . . . . ?
B2 B6 B7 B10 107.12(18) . . . . ?
B9 B6 B7 B10 49.57(15) . . . . ?
N1 B6 B7 B4 146.9(2) . . . . ?
B10 B6 B7 B4 -108.7(2) . . . . ?
B3 B6 B7 B4 45.05(17) . . . . ?
B2 B6 B7 B4 -1.6(2) . . . . ?
B9 B6 B7 B4 -59.12(18) . . . . ?
N1 B6 B7 B3 101.9(2) . . . . ?
B10 B6 B7 B3 -153.7(2) . . . . ?
B2 B6 B7 B3 -46.62(15) . . . . ?
B9 B6 B7 B3 -104.17(16) . . . . ?
N1 B6 B7 B8 -154.2(2) . . . . ?
B10 B6 B7 B8 -49.78(16) . . . . ?
B3 B6 B7 B8 103.96(18) . . . . ?
B2 B6 B7 B8 57.34(18) . . . . ?
B9 B6 B7 B8 -0.21(16) . . . . ?
C1 B5 B8 B10 -77.3(2) . . . . ?
B9 B5 B8 B10 23.57(18) . . . . ?
B2 B5 B8 B10 -20.3(2) . . . . ?
B4 B5 B8 B10 -103.4(2) . . . . ?
C1 B5 B8 B4 26.11(18) . . . . ?
B9 B5 B8 B4 126.99(19) . . . . ?
B2 B5 B8 B4 83.08(17) . . . . ?
C1 B5 B8 B9 -100.9(2) . . . . ?
B2 B5 B8 B9 -43.91(15) . . . . ?
B4 B5 B8 B9 -126.99(19) . . . . ?
C1 B5 B8 B7 -17.9(2) . . . . ?
B9 B5 B8 B7 82.98(18) . . . . ?
B2 B5 B8 B7 39.1(2) . . . . ?
B4 B5 B8 B7 -44.00(17) . . . . ?
C1 B4 B8 B10 77.8(2) . . . . ?
B7 B4 B8 B10 -23.87(18) . . . . ?
B3 B4 B8 B10 20.8(2) . . . . ?
B5 B4 B8 B10 104.0(2) . . . . ?
C1 B4 B8 B5 -26.23(18) . . . . ?
B7 B4 B8 B5 -127.87(19) . . . . ?
B3 B4 B8 B5 -83.18(18) . . . . ?
C1 B4 B8 B9 18.6(2) . . . . ?
B7 B4 B8 B9 -83.07(18) . . . . ?
B3 B4 B8 B9 -38.4(2) . . . . ?
B5 B4 B8 B9 44.80(17) . . . . ?
C1 B4 B8 B7 101.6(2) . . . . ?
B3 B4 B8 B7 44.69(16) . . . . ?
B5 B4 B8 B7 127.87(19) . . . . ?
B4 B7 B8 B10 153.5(2) . . . . ?
B3 B7 B8 B10 108.19(19) . . . . ?
B6 B7 B8 B10 49.81(15) . . . . ?
B10 B7 B8 B5 -108.50(19) . . . . ?
B4 B7 B8 B5 44.96(17) . . . . ?
B3 B7 B8 B5 -0.3(2) . . . . ?
B6 B7 B8 B5 -58.69(19) . . . . ?
B10 B7 B8 B4 -153.5(2) . . . . ?
B3 B7 B8 B4 -45.27(16) . . . . ?
B6 B7 B8 B4 -103.65(17) . . . . ?
B10 B7 B8 B9 -49.59(15) . . . . ?
B4 B7 B8 B9 103.87(17) . . . . ?
B3 B7 B8 B9 58.60(19) . . . . ?
B6 B7 B8 B9 0.21(17) . . . . ?
C1 B2 B9 B10 -77.3(2) . . . . ?
B6 B2 B9 B10 23.34(18) . . . . ?
B5 B2 B9 B10 -104.1(2) . . . . ?
B3 B2 B9 B10 -21.2(2) . . . . ?
C1 B2 B9 B5 26.80(16) . . . . ?
B6 B2 B9 B5 127.42(17) . . . . ?
B3 B2 B9 B5 82.87(17) . . . . ?
C1 B2 B9 B8 -17.5(2) . . . . ?
B6 B2 B9 B8 83.15(17) . . . . ?
B5 B2 B9 B8 -44.28(16) . . . . ?
B3 B2 B9 B8 38.6(2) . . . . ?
C1 B2 B9 B6 -100.62(18) . . . . ?
B5 B2 B9 B6 -127.42(17) . . . . ?
B3 B2 B9 B6 -44.56(15) . . . . ?
C1 B5 B9 B10 77.5(2) . . . . ?
B8 B5 B9 B10 -23.75(18) . . . . ?
B2 B5 B9 B10 104.10(19) . . . . ?
B4 B5 B9 B10 21.0(2) . . . . ?
C1 B5 B9 B2 -26.57(16) . . . . ?
B8 B5 B9 B2 -127.85(17) . . . . ?
B4 B5 B9 B2 -83.13(17) . . . . ?
C1 B5 B9 B8 101.28(19) . . . . ?
B2 B5 B9 B8 127.85(17) . . . . ?
B4 B5 B9 B8 44.72(16) . . . . ?
C1 B5 B9 B6 18.0(2) . . . . ?
B8 B5 B9 B6 -83.28(16) . . . . ?
B2 B5 B9 B6 44.57(14) . . . . ?
B4 B5 B9 B6 -38.6(2) . . . . ?
B5 B8 B9 B10 153.8(2) . . . . ?
B4 B8 B9 B10 108.3(2) . . . . ?
B7 B8 B9 B10 49.67(16) . . . . ?
B10 B8 B9 B2 -108.90(19) . . . . ?
B5 B8 B9 B2 44.94(16) . . . . ?
B4 B8 B9 B2 -0.6(2) . . . . ?
B7 B8 B9 B2 -59.23(19) . . . . ?
B10 B8 B9 B5 -153.8(2) . . . . ?
B4 B8 B9 B5 -45.58(17) . . . . ?
B7 B8 B9 B5 -104.17(18) . . . . ?
B10 B8 B9 B6 -49.88(15) . . . . ?
B5 B8 B9 B6 103.96(16) . . . . ?
B4 B8 B9 B6 58.38(19) . . . . ?
B7 B8 B9 B6 -0.21(17) . . . . ?
N1 B6 B9 B10 102.7(3) . . . . ?
B3 B6 B9 B10 -108.02(18) . . . . ?
B2 B6 B9 B10 -154.2(2) . . . . ?
B7 B6 B9 B10 -49.81(16) . . . . ?
N1 B6 B9 B2 -103.1(2) . . . . ?
B10 B6 B9 B2 154.2(2) . . . . ?
B3 B6 B9 B2 46.23(15) . . . . ?
B7 B6 B9 B2 104.44(17) . . . . ?
N1 B6 B9 B5 -148.3(2) . . . . ?
B10 B6 B9 B5 109.0(2) . . . . ?
B3 B6 B9 B5 1.01(19) . . . . ?
B2 B6 B9 B5 -45.22(15) . . . . ?
B7 B6 B9 B5 59.22(17) . . . . ?
N1 B6 B9 B8 152.7(2) . . . . ?
B10 B6 B9 B8 50.02(17) . . . . ?
B3 B6 B9 B8 -58.00(17) . . . . ?
B2 B6 B9 B8 -104.23(17) . . . . ?
B7 B6 B9 B8 0.21(17) . . . . ?
B2 B9 B10 B8 90.8(2) . . . . ?
B5 B9 B10 B8 24.33(18) . . . . ?
B6 B9 B10 B8 114.78(18) . . . . ?
B2 B9 B10 B7 33.9(2) . . . . ?
B5 B9 B10 B7 -32.6(2) . . . . ?
B8 B9 B10 B7 -56.95(18) . . . . ?
B6 B9 B10 B7 57.83(17) . . . . ?
B2 B9 B10 B6 -23.96(19) . . . . ?
B5 B9 B10 B6 -90.45(19) . . . . ?
B8 B9 B10 B6 -114.78(18) . . . . ?
B5 B8 B10 B9 -24.24(18) . . . . ?
B4 B8 B10 B9 -90.6(2) . . . . ?
B7 B8 B10 B9 -114.99(17) . . . . ?
B5 B8 B10 B7 90.7(2) . . . . ?
B4 B8 B10 B7 24.43(18) . . . . ?
B9 B8 B10 B7 114.99(17) . . . . ?
B5 B8 B10 B6 33.3(2) . . . . ?
B4 B8 B10 B6 -33.0(2) . . . . ?
B9 B8 B10 B6 57.53(15) . . . . ?
B7 B8 B10 B6 -57.46(16) . . . . ?
B4 B7 B10 B9 32.2(2) . . . . ?
B3 B7 B10 B9 -33.8(2) . . . . ?
B8 B7 B10 B9 56.77(17) . . . . ?
B6 B7 B10 B9 -57.95(16) . . . . ?
B4 B7 B10 B8 -24.56(19) . . . . ?
B3 B7 B10 B8 -90.6(2) . . . . ?
B6 B7 B10 B8 -114.72(18) . . . . ?
B4 B7 B10 B6 90.2(2) . . . . ?
B3 B7 B10 B6 24.12(19) . . . . ?
B8 B7 B10 B6 114.72(18) . . . . ?
N1 B6 B10 B9 -124.9(2) . . . . ?
B3 B6 B10 B9 90.07(19) . . . . ?
B2 B6 B10 B9 23.34(17) . . . . ?
B7 B6 B10 B9 114.14(19) . . . . ?
N1 B6 B10 B8 178.13(18) . . . . ?
B3 B6 B10 B8 33.1(2) . . . . ?
B2 B6 B10 B8 -33.6(2) . . . . ?
B9 B6 B10 B8 -56.96(17) . . . . ?
B7 B6 B10 B8 57.18(18) . . . . ?
N1 B6 B10 B7 120.9(2) . . . . ?
B3 B6 B10 B7 -24.07(18) . . . . ?
B2 B6 B10 B7 -90.81(19) . . . . ?
B9 B6 B10 B7 -114.14(19) . . . . ?
B10 B6 N1 C2 -10.1(3) . . . . ?
B3 B6 N1 C2 132.72(19) . . . . ?
B2 B6 N1 C2 -155.44(18) . . . . ?
B9 B6 N1 C2 -81.7(3) . . . . ?
B7 B6 N1 C2 60.8(3) . . . . ?
B10 B6 N1 C9 179.77(18) . . . . ?
B3 B6 N1 C9 -37.4(3) . . . . ?
B2 B6 N1 C9 34.5(3) . . . . ?
B9 B6 N1 C9 108.2(3) . . . . ?
B7 B6 N1 C9 -109.3(2) . . . . ?
C9 N1 C2 C3 0.2(2) . . . . ?
B6 N1 C2 C3 -171.75(17) . . . . ?
N1 C2 C3 C4 -0.3(2) . . . . ?
C2 C3 C4 C5 -179.0(2) . . . . ?
C2 C3 C4 C9 0.3(2) . . . . ?
C9 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C2 N1 C9 C8 178.42(18) . . . . ?
B6 N1 C9 C8 -10.1(3) . . . . ?
C2 N1 C9 C4 0.0(2) . . . . ?
B6 N1 C9 C4 171.51(17) . . . . ?
C7 C8 C9 N1 -178.28(18) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
C5 C4 C9 N1 179.26(16) . . . . ?
C3 C4 C9 N1 -0.2(2) . . . . ?
C5 C4 C9 C8 0.7(3) . . . . ?
C3 C4 C9 C8 -178.77(16) . . . . ?
N1S C10 C11 C12 -179.43(19) . . . . ?
C10 C11 C12 C13 179.7(2) . . . . ?
N1S C14 C15 C16 171.60(17) . . . . ?
C14 C15 C16 C17 176.00(19) . . . . ?
N1S C18 C19 C20 -178.36(18) . . . . ?
C18 C19 C20 C21 -179.9(2) . . . . ?
N1S C22 C23 C24 -179.13(18) . . . . ?
C22 C23 C24 C25 -68.5(3) . . . . ?
C15 C14 N1S C10 -61.9(2) . . . . ?
C15 C14 N1S C22 177.70(17) . . . . ?
C15 C14 N1S C18 56.5(2) . . . . ?
C11 C10 N1S C14 -55.4(2) . . . . ?
C11 C10 N1S C22 63.4(2) . . . . ?
C11 C10 N1S C18 -175.72(18) . . . . ?
C23 C22 N1S C14 177.87(19) . . . . ?
C23 C22 N1S C10 57.1(2) . . . . ?
C23 C22 N1S C18 -61.4(2) . . . . ?
C19 C18 N1S C14 57.9(2) . . . . ?
C19 C18 N1S C10 178.46(18) . . . . ?
C19 C18 N1S C22 -61.2(2) . . . . ?
