#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:16:52 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/81/7718188.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_7718188
loop_
_publ_author_name
'Rao, Hui'
'Jia, Hairui'
'Qiu, Zaozao'
'Xie, Zuowei'
_publ_section_title
;
 Palladium-catalyzed intramolecular oxidative annulation: synthesis of
 o-carboranoxazoles.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4866
_journal_page_last               4870
_journal_paper_doi               10.1039/d5dt00382b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C9 H21 B10 N O'
_chemical_formula_sum            'C9 H21 B10 N O'
_chemical_formula_weight         267.37
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-01-16 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.678(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6871(4)
_cell_length_b                   11.0137(4)
_cell_length_c                   12.6106(5)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.895
_cell_measurement_theta_min      3.493
_cell_volume                     1518.65(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      213.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19012
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.905
_diffrn_reflns_theta_min         3.860
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1541 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.7171.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0443
_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)+(0.0614P)²+0.5403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2664
_reflns_number_total             2886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00382b2.cif
_cod_data_source_block           2t
_cod_depositor_comments
'Adding full bibliography for 7718186--7718188.cif.'
_cod_database_code               7718188
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.c Boron cage BH refined with riding coordinates:
 C2(H2), B3(H3), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O1 O -0.16069(7) -0.41188(8) -0.51850(8) 0.0302(2) Uani 1 1 d . . . . .
N1 N -0.34103(9) -0.51072(9) -0.53995(9) 0.0293(3) Uani 1 1 d . . . . .
C1 C -0.37516(11) -0.38685(11) -0.56656(11) 0.0258(3) Uani 1 1 d . . . . .
C2 C -0.47021(12) -0.30511(12) -0.52618(12) 0.0327(3) Uani 1 1 d . . . . .
H2 H -0.530951 -0.347834 -0.486214 0.039 Uiso 1 1 calc R U . . .
C3 C -0.22365(11) -0.51496(11) -0.51515(11) 0.0270(3) Uani 1 1 d . . . . .
C4 C -0.14561(11) -0.62476(11) -0.47597(11) 0.0284(3) Uani 1 1 d . . . . .
H4 H -0.069170 -0.611395 -0.491376 0.034 Uiso 1 1 calc R U . . .
C5 C -0.20360(13) -0.74166(12) -0.53564(12) 0.0336(3) Uani 1 1 d . . . . .
H5A H -0.225597 -0.732363 -0.617736 0.040 Uiso 1 1 calc R U . . .
H5B H -0.278348 -0.759054 -0.520009 0.040 Uiso 1 1 calc R U . . .
C6 C -0.11309(14) -0.84645(12) -0.49336(13) 0.0391(3) Uani 1 1 d . . . . .
H6A H -0.151194 -0.921894 -0.530443 0.047 Uiso 1 1 calc R U . . .
H6B H -0.040906 -0.831093 -0.513805 0.047 Uiso 1 1 calc R U . . .
C7 C -0.07394(14) -0.86107(13) -0.36574(13) 0.0419(4) Uani 1 1 d . . . . .
H7A H -0.011870 -0.925021 -0.340647 0.050 Uiso 1 1 calc R U . . .
H7B H -0.144513 -0.886267 -0.346284 0.050 Uiso 1 1 calc R U . . .
C8 C -0.02221(14) -0.74386(14) -0.30398(13) 0.0443(4) Uani 1 1 d . . . . .
H8A H 0.054896 -0.724787 -0.314682 0.053 Uiso 1 1 calc R U . . .
H8B H -0.004701 -0.754805 -0.222633 0.053 Uiso 1 1 calc R U . . .
C9 C -0.11104(14) -0.63809(13) -0.34701(12) 0.0390(3) Uani 1 1 d . . . . .
H9A H -0.072936 -0.562903 -0.309327 0.047 Uiso 1 1 calc R U . . .
H9B H -0.184870 -0.652617 -0.328983 0.047 Uiso 1 1 calc R U . . .
B3 B -0.31897(14) -0.29469(14) -0.44688(12) 0.0308(3) Uani 1 1 d . . . . .
H3 H -0.278716 -0.326517 -0.357835 0.037 Uiso 1 1 calc R U . . .
B4 B -0.24639(12) -0.31301(13) -0.54901(12) 0.0265(3) Uani 1 1 d . . . . .
B5 B -0.36028(14) -0.32979(14) -0.68698(12) 0.0309(3) Uani 1 1 d . . . . .
H5 H -0.345151 -0.383784 -0.755185 0.037 Uiso 1 1 calc R U . . .
B6 B -0.50356(14) -0.33142(15) -0.66915(14) 0.0356(4) Uani 1 1 d . . . . .
H6 H -0.581327 -0.387357 -0.723131 0.043 Uiso 1 1 calc R U . . .
B7 B -0.52261(14) -0.18604(14) -0.61597(15) 0.0363(4) Uani 1 1 d . . . . .
H7 H -0.614999 -0.145636 -0.636987 0.044 Uiso 1 1 calc R U . . .
B8 B -0.40849(15) -0.16382(14) -0.48084(14) 0.0359(4) Uani 1 1 d . . . . .
H8 H -0.426753 -0.108467 -0.414982 0.043 Uiso 1 1 calc R U . . .
B9 B -0.26152(14) -0.16720(13) -0.49518(13) 0.0321(3) Uani 1 1 d . . . . .
H9 H -0.181873 -0.115315 -0.438700 0.039 Uiso 1 1 calc R U . . .
B10 B -0.28743(14) -0.18797(13) -0.64381(13) 0.0312(3) Uani 1 1 d . . . . .
H10 H -0.224427 -0.148829 -0.683156 0.037 Uiso 1 1 calc R U . . .
B11 B -0.45033(15) -0.19860(14) -0.71788(13) 0.0352(4) Uani 1 1 d . . . . .
H11 H -0.494703 -0.164967 -0.805913 0.042 Uiso 1 1 calc R U . . .
B12 B -0.38937(14) -0.09724(14) -0.60086(13) 0.0329(3) Uani 1 1 d . . . . .
H12 H -0.393389 0.002661 -0.613236 0.040 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C3 O1 B4 107.87(9) . . ?
C3 N1 C1 105.98(10) . . ?
N1 C1 C2 127.86(11) . . ?
N1 C1 B3 111.37(10) . . ?
N1 C1 B4 105.82(10) . . ?
N1 C1 B5 116.92(10) . . ?
N1 C1 B6 128.05(11) . . ?
C2 C1 B3 60.15(8) . . ?
C2 C1 B4 111.80(10) . . ?
C2 C1 B5 111.46(10) . . ?
C2 C1 B6 62.01(9) . . ?
B4 C1 B3 63.35(8) . . ?
B4 C1 B5 64.21(8) . . ?
B4 C1 B6 116.04(10) . . ?
B5 C1 B3 115.46(10) . . ?
B5 C1 B6 62.22(9) . . ?
B6 C1 B3 114.12(10) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 B3 62.82(8) . . ?
C1 C2 B6 60.89(8) . . ?
C1 C2 B7 109.89(10) . . ?
C1 C2 B8 110.33(10) . . ?
B3 C2 H2 117.4 . . ?
B3 C2 B6 115.43(10) . . ?
B3 C2 B8 61.18(9) . . ?
B6 C2 H2 117.2 . . ?
B7 C2 H2 119.5 . . ?
B7 C2 B3 113.28(11) . . ?
B7 C2 B6 62.55(9) . . ?
B7 C2 B8 62.29(9) . . ?
B8 C2 H2 119.4 . . ?
B8 C2 B6 114.24(11) . . ?
O1 C3 C4 114.38(10) . . ?
N1 C3 O1 120.01(11) . . ?
N1 C3 C4 125.54(11) . . ?
C3 C4 H4 107.7 . . ?
C3 C4 C5 114.11(10) . . ?
C3 C4 C9 109.25(11) . . ?
C5 C4 H4 107.7 . . ?
C5 C4 C9 110.27(11) . . ?
C9 C4 H4 107.7 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C4 C5 C6 109.47(11) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.23(12) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.71(12) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.64(12) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C4 C9 H9A 109.7 . . ?
C4 C9 H9B 109.7 . . ?
C8 C9 C4 109.91(11) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C1 B3 H3 126.0 . . ?
C1 B3 B4 55.92(7) . . ?
C1 B3 B9 103.81(10) . . ?
C2 B3 C1 57.03(8) . . ?
C2 B3 H3 123.7 . . ?
C2 B3 B4 103.19(10) . . ?
C2 B3 B8 60.14(8) . . ?
C2 B3 B9 107.19(10) . . ?
B4 B3 H3 123.7 . . ?
B8 B3 C1 105.00(10) . . ?
B8 B3 H3 120.9 . . ?
B8 B3 B4 108.23(10) . . ?
B8 B3 B9 61.53(9) . . ?
B9 B3 H3 121.7 . . ?
B9 B3 B4 60.20(8) . . ?
O1 B4 C1 100.27(10) . . ?
O1 B4 B3 110.86(10) . . ?
O1 B4 B5 113.03(11) . . ?
O1 B4 B9 137.46(11) . . ?
O1 B4 B10 139.93(11) . . ?
C1 B4 B3 60.73(8) . . ?
C1 B4 B5 59.33(8) . . ?
C1 B4 B9 106.66(10) . . ?
C1 B4 B10 105.93(10) . . ?
B3 B4 B5 109.47(10) . . ?
B9 B4 B3 59.05(8) . . ?
B9 B4 B5 108.96(10) . . ?
B10 B4 B3 108.29(10) . . ?
B10 B4 B5 59.58(8) . . ?
B10 B4 B9 61.07(8) . . ?
C1 B5 B4 56.46(7) . . ?
C1 B5 H5 125.9 . . ?
C1 B5 B6 58.96(8) . . ?
C1 B5 B10 103.90(10) . . ?
C1 B5 B11 105.06(10) . . ?
B4 B5 H5 122.8 . . ?
B6 B5 B4 106.89(10) . . ?
B6 B5 H5 120.7 . . ?
B6 B5 B10 110.15(11) . . ?
B10 B5 B4 59.85(8) . . ?
B10 B5 H5 121.3 . . ?
B11 B5 B4 108.30(10) . . ?
B11 B5 H5 121.2 . . ?
B11 B5 B6 60.91(9) . . ?
B11 B5 B10 61.69(9) . . ?
C1 B6 C2 57.10(8) . . ?
C1 B6 B5 58.82(8) . . ?
C1 B6 H6 125.1 . . ?
C1 B6 B7 103.24(11) . . ?
C1 B6 B11 103.53(10) . . ?
C2 B6 B5 104.85(10) . . ?
C2 B6 H6 124.5 . . ?
C2 B6 B7 57.90(9) . . ?
C2 B6 B11 104.15(11) . . ?
B5 B6 H6 122.4 . . ?
B5 B6 B7 106.80(11) . . ?
B5 B6 B11 59.05(9) . . ?
B7 B6 H6 123.1 . . ?
B7 B6 B11 59.78(9) . . ?
B11 B6 H6 123.7 . . ?
C2 B7 B6 59.55(9) . . ?
C2 B7 H7 124.0 . . ?
C2 B7 B8 59.59(9) . . ?
C2 B7 B11 105.70(10) . . ?
C2 B7 B12 104.79(11) . . ?
B6 B7 H7 120.7 . . ?
B6 B7 B12 108.15(11) . . ?
B8 B7 B6 109.57(11) . . ?
B8 B7 H7 120.8 . . ?
B8 B7 B11 108.55(11) . . ?
B8 B7 B12 59.42(9) . . ?
B11 B7 B6 60.16(9) . . ?
B11 B7 H7 122.0 . . ?
B11 B7 B12 60.09(9) . . ?
B12 B7 H7 122.8 . . ?
C2 B8 B3 58.68(8) . . ?
C2 B8 B7 58.13(9) . . ?
C2 B8 H8 125.1 . . ?
C2 B8 B9 104.57(10) . . ?
C2 B8 B12 104.78(11) . . ?
B3 B8 B7 107.74(11) . . ?
B3 B8 H8 121.8 . . ?
B3 B8 B9 59.57(8) . . ?
B3 B8 B12 107.89(11) . . ?
B7 B8 H8 121.2 . . ?
B7 B8 B9 108.87(11) . . ?
B9 B8 H8 122.1 . . ?
B12 B8 B7 60.85(9) . . ?
B12 B8 H8 122.0 . . ?
B12 B8 B9 60.37(9) . . ?
B3 B9 B4 60.75(8) . . ?
B3 B9 B8 58.90(9) . . ?
B3 B9 H9 121.7 . . ?
B3 B9 B10 108.33(10) . . ?
B3 B9 B12 106.38(11) . . ?
B4 B9 B8 106.62(10) . . ?
B4 B9 H9 122.4 . . ?
B4 B9 B10 59.43(8) . . ?
B4 B9 B12 105.93(10) . . ?
B8 B9 H9 122.8 . . ?
B8 B9 B10 107.01(11) . . ?
B10 B9 H9 121.8 . . ?
B12 B9 B8 59.14(9) . . ?
B12 B9 H9 123.2 . . ?
B12 B9 B10 59.39(8) . . ?
B4 B10 B9 59.50(8) . . ?
B4 B10 H10 122.6 . . ?
B4 B10 B11 106.44(10) . . ?
B4 B10 B12 106.34(10) . . ?
B5 B10 B4 60.58(8) . . ?
B5 B10 B9 108.50(10) . . ?
B5 B10 H10 121.9 . . ?
B5 B10 B11 58.57(8) . . ?
B5 B10 B12 106.74(10) . . ?
B9 B10 H10 121.4 . . ?
B11 B10 B9 107.77(11) . . ?
B11 B10 H10 122.6 . . ?
B12 B10 B9 59.84(8) . . ?
B12 B10 H10 122.6 . . ?
B12 B10 B11 59.77(9) . . ?
B5 B11 B6 60.04(9) . . ?
B5 B11 B7 107.81(11) . . ?
B5 B11 B10 59.75(8) . . ?
B5 B11 H11 122.0 . . ?
B5 B11 B12 107.42(10) . . ?
B6 B11 B10 107.93(10) . . ?
B6 B11 H11 121.5 . . ?
B6 B11 B12 108.32(11) . . ?
B7 B11 B6 60.06(9) . . ?
B7 B11 B10 107.77(11) . . ?
B7 B11 H11 121.6 . . ?
B7 B11 B12 60.40(9) . . ?
B10 B11 H11 122.1 . . ?
B12 B11 B10 59.43(8) . . ?
B12 B11 H11 121.8 . . ?
B7 B12 H12 122.3 . . ?
B8 B12 B7 59.73(9) . . ?
B8 B12 B9 60.49(9) . . ?
B8 B12 B10 109.19(10) . . ?
B8 B12 B11 108.33(11) . . ?
B8 B12 H12 121.3 . . ?
B9 B12 B7 108.08(10) . . ?
B9 B12 H12 121.0 . . ?
B10 B12 B7 108.14(11) . . ?
B10 B12 B9 60.78(8) . . ?
B10 B12 B11 60.80(9) . . ?
B10 B12 H12 120.9 . . ?
B11 B12 B7 59.50(9) . . ?
B11 B12 B9 109.34(10) . . ?
B11 B12 H12 121.3 . . ?
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
O1 C3 1.3617(14) . ?
O1 B4 1.4369(16) . ?
N1 C1 1.4277(15) . ?
N1 C3 1.2957(16) . ?
C1 C2 1.6441(17) . ?
C1 B3 1.7433(19) . ?
C1 B4 1.6553(18) . ?
C1 B5 1.7082(19) . ?
C1 B6 1.7109(19) . ?
C2 H2 1.1100 . ?
C2 B3 1.700(2) . ?
C2 B6 1.729(2) . ?
C2 B7 1.699(2) . ?
C2 B8 1.726(2) . ?
C3 C4 1.4900(16) . ?
C4 H4 0.9900 . ?
C4 C5 1.5241(18) . ?
C4 C9 1.5379(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.5286(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C7 1.518(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.519(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.5268(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
B3 H3 1.1100 . ?
B3 B4 1.786(2) . ?
B3 B8 1.743(2) . ?
B3 B9 1.756(2) . ?
B4 B5 1.788(2) . ?
B4 B9 1.776(2) . ?
B4 B10 1.775(2) . ?
B5 H5 1.1100 . ?
B5 B6 1.767(2) . ?
B5 B10 1.770(2) . ?
B5 B11 1.749(2) . ?
B6 H6 1.1100 . ?
B6 B7 1.780(2) . ?
B6 B11 1.782(2) . ?
B7 H7 1.1100 . ?
B7 B8 1.771(2) . ?
B7 B11 1.775(2) . ?
B7 B12 1.791(2) . ?
B8 H8 1.1100 . ?
B8 B9 1.790(2) . ?
B8 B12 1.766(2) . ?
B9 H9 1.1100 . ?
B9 B10 1.805(2) . ?
B9 B12 1.788(2) . ?
B10 H10 1.1100 . ?
B10 B11 1.804(2) . ?
B10 B12 1.780(2) . ?
B11 H11 1.1100 . ?
B11 B12 1.786(2) . ?
B12 H12 1.1100 . ?
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
O1 C3 C4 C5 -143.85(11) . . . . ?
O1 C3 C4 C9 92.21(13) . . . . ?
O1 B4 B5 C1 88.47(11) . . . . ?
O1 B4 B5 B6 120.50(12) . . . . ?
O1 B4 B5 B10 -135.62(12) . . . . ?
O1 B4 B5 B11 -175.27(11) . . . . ?
O1 B4 B9 B3 -87.74(17) . . . . ?
O1 B4 B9 B8 -126.02(16) . . . . ?
O1 B4 B9 B10 133.71(17) . . . . ?
O1 B4 B9 B12 172.10(14) . . . . ?
O1 B4 B10 B5 90.38(18) . . . . ?
O1 B4 B10 B9 -130.60(18) . . . . ?
O1 B4 B10 B11 128.13(16) . . . . ?
O1 B4 B10 B12 -169.29(15) . . . . ?
N1 C1 C2 B3 94.93(14) . . . . ?
N1 C1 C2 B6 -118.09(14) . . . . ?
N1 C1 C2 B7 -158.41(12) . . . . ?
N1 C1 C2 B8 134.76(13) . . . . ?
N1 C1 B3 C2 -122.37(11) . . . . ?
N1 C1 B3 B4 97.54(11) . . . . ?
N1 C1 B3 B8 -160.35(10) . . . . ?
N1 C1 B3 B9 135.91(10) . . . . ?
N1 C1 B4 O1 1.91(12) . . . . ?
N1 C1 B4 B3 -106.35(11) . . . . ?
N1 C1 B4 B5 112.69(11) . . . . ?
N1 C1 B4 B9 -144.79(10) . . . . ?
N1 C1 B4 B10 151.29(10) . . . . ?
N1 C1 B5 B4 -95.41(11) . . . . ?
N1 C1 B5 B6 120.92(12) . . . . ?
N1 C1 B5 B10 -133.70(11) . . . . ?
N1 C1 B5 B11 162.36(10) . . . . ?
N1 C1 B6 C2 117.81(14) . . . . ?
N1 C1 B6 B5 -103.74(14) . . . . ?
N1 C1 B6 B7 154.44(12) . . . . ?
N1 C1 B6 B11 -143.92(13) . . . . ?
N1 C3 C4 C5 39.35(18) . . . . ?
N1 C3 C4 C9 -84.58(16) . . . . ?
C1 N1 C3 O1 0.01(16) . . . . ?
C1 N1 C3 C4 176.64(12) . . . . ?
C1 C2 B3 B4 33.08(9) . . . . ?
C1 C2 B3 B8 136.73(10) . . . . ?
C1 C2 B3 B9 95.58(11) . . . . ?
C1 C2 B6 B5 -35.95(9) . . . . ?
C1 C2 B6 B7 -136.72(11) . . . . ?
C1 C2 B6 B11 -97.14(11) . . . . ?
C1 C2 B7 B6 39.57(10) . . . . ?
C1 C2 B7 B8 -103.13(11) . . . . ?
C1 C2 B7 B11 -0.53(14) . . . . ?
C1 C2 B7 B12 -63.05(13) . . . . ?
C1 C2 B8 B3 -40.56(10) . . . . ?
C1 C2 B8 B7 102.43(11) . . . . ?
C1 C2 B8 B9 -0.98(14) . . . . ?
C1 C2 B8 B12 61.65(13) . . . . ?
C1 B3 B4 O1 -90.30(11) . . . . ?
C1 B3 B4 B5 35.07(9) . . . . ?
C1 B3 B4 B9 136.01(10) . . . . ?
C1 B3 B4 B10 98.40(11) . . . . ?
C1 B3 B8 C2 36.53(9) . . . . ?
C1 B3 B8 B7 4.07(14) . . . . ?
C1 B3 B8 B9 -97.81(11) . . . . ?
C1 B3 B8 B12 -60.20(13) . . . . ?
C1 B3 B9 B4 -36.33(9) . . . . ?
C1 B3 B9 B8 99.78(11) . . . . ?
C1 B3 B9 B10 0.57(13) . . . . ?
C1 B3 B9 B12 63.07(12) . . . . ?
C1 B4 B5 B6 32.03(9) . . . . ?
C1 B4 B5 B10 135.91(10) . . . . ?
C1 B4 B5 B11 96.26(11) . . . . ?
C1 B4 B9 B3 39.23(9) . . . . ?
C1 B4 B9 B8 0.95(13) . . . . ?
C1 B4 B9 B10 -99.32(11) . . . . ?
C1 B4 B9 B12 -60.92(12) . . . . ?
C1 B4 B10 B5 -38.49(9) . . . . ?
C1 B4 B10 B9 100.54(11) . . . . ?
C1 B4 B10 B11 -0.74(13) . . . . ?
C1 B4 B10 B12 61.84(13) . . . . ?
C1 B5 B6 C2 35.18(9) . . . . ?
C1 B5 B6 B7 95.56(11) . . . . ?
C1 B5 B6 B11 132.99(11) . . . . ?
C1 B5 B10 B4 36.68(9) . . . . ?
C1 B5 B10 B9 0.11(13) . . . . ?
C1 B5 B10 B11 -99.83(11) . . . . ?
C1 B5 B10 B12 -62.97(12) . . . . ?
C1 B5 B11 B6 -40.47(10) . . . . ?
C1 B5 B11 B7 -2.68(14) . . . . ?
C1 B5 B11 B10 97.90(11) . . . . ?
C1 B5 B11 B12 61.03(13) . . . . ?
C1 B6 B7 C2 -36.25(9) . . . . ?
C1 B6 B7 B8 -2.57(14) . . . . ?
C1 B6 B7 B11 98.11(11) . . . . ?
C1 B6 B7 B12 60.58(13) . . . . ?
C1 B6 B11 B5 40.06(9) . . . . ?
C1 B6 B11 B7 -97.61(11) . . . . ?
C1 B6 B11 B10 2.97(14) . . . . ?
C1 B6 B11 B12 -59.90(13) . . . . ?
C2 C1 B3 B4 -140.09(10) . . . . ?
C2 C1 B3 B8 -37.98(9) . . . . ?
C2 C1 B3 B9 -101.73(11) . . . . ?
C2 C1 B4 O1 145.08(10) . . . . ?
C2 C1 B4 B3 36.82(10) . . . . ?
C2 C1 B4 B5 -104.14(11) . . . . ?
C2 C1 B4 B9 -1.62(13) . . . . ?
C2 C1 B4 B10 -65.54(13) . . . . ?
C2 C1 B5 B4 104.67(11) . . . . ?
C2 C1 B5 B6 -39.01(10) . . . . ?
C2 C1 B5 B10 66.37(12) . . . . ?
C2 C1 B5 B11 2.44(14) . . . . ?
C2 C1 B6 B5 138.44(11) . . . . ?
C2 C1 B6 B7 36.63(10) . . . . ?
C2 C1 B6 B11 98.26(11) . . . . ?
C2 B3 B4 O1 -123.86(11) . . . . ?
C2 B3 B4 C1 -33.56(9) . . . . ?
C2 B3 B4 B5 1.51(13) . . . . ?
C2 B3 B4 B9 102.45(11) . . . . ?
C2 B3 B4 B10 64.84(12) . . . . ?
C2 B3 B8 B7 -32.46(10) . . . . ?
C2 B3 B8 B9 -134.34(11) . . . . ?
C2 B3 B8 B12 -96.74(12) . . . . ?
C2 B3 B9 B4 -95.63(11) . . . . ?
C2 B3 B9 B8 40.48(10) . . . . ?
C2 B3 B9 B10 -58.73(13) . . . . ?
C2 B3 B9 B12 3.77(13) . . . . ?
C2 B6 B7 B8 33.68(10) . . . . ?
C2 B6 B7 B11 134.36(11) . . . . ?
C2 B6 B7 B12 96.83(12) . . . . ?
C2 B6 B11 B5 99.03(11) . . . . ?
C2 B6 B11 B7 -38.65(10) . . . . ?
C2 B6 B11 B10 61.94(13) . . . . ?
C2 B6 B11 B12 -0.94(13) . . . . ?
C2 B7 B8 B3 32.68(10) . . . . ?
C2 B7 B8 B9 95.77(11) . . . . ?
C2 B7 B8 B12 133.69(11) . . . . ?
C2 B7 B11 B5 2.02(14) . . . . ?
C2 B7 B11 B6 39.81(10) . . . . ?
C2 B7 B11 B10 -61.06(13) . . . . ?
C2 B7 B11 B12 -98.29(12) . . . . ?
C2 B7 B12 B8 -40.17(10) . . . . ?
C2 B7 B12 B9 -2.39(14) . . . . ?
C2 B7 B12 B10 61.92(14) . . . . ?
C2 B7 B12 B11 99.85(11) . . . . ?
C2 B8 B9 B3 -39.14(10) . . . . ?
C2 B8 B9 B4 0.00(13) . . . . ?
C2 B8 B9 B10 62.37(12) . . . . ?
C2 B8 B9 B12 98.94(11) . . . . ?
C2 B8 B12 B7 39.43(10) . . . . ?
C2 B8 B12 B9 -98.58(11) . . . . ?
C2 B8 B12 B10 -60.86(13) . . . . ?
C2 B8 B12 B11 3.74(14) . . . . ?
C3 O1 B4 C1 -1.86(12) . . . . ?
C3 O1 B4 B3 60.58(13) . . . . ?
C3 O1 B4 B5 -62.77(13) . . . . ?
C3 O1 B4 B9 127.08(15) . . . . ?
C3 O1 B4 B10 -132.31(16) . . . . ?
C3 N1 C1 C2 -136.39(13) . . . . ?
C3 N1 C1 B3 -68.28(13) . . . . ?
C3 N1 C1 B4 -1.22(13) . . . . ?
C3 N1 C1 B5 67.48(13) . . . . ?
C3 N1 C1 B6 142.03(13) . . . . ?
C3 C4 C5 C6 177.01(11) . . . . ?
C3 C4 C9 C8 -175.19(12) . . . . ?
C4 C5 C6 C7 57.71(16) . . . . ?
C5 C4 C9 C8 58.65(15) . . . . ?
C5 C6 C7 C8 -55.08(17) . . . . ?
C6 C7 C8 C9 54.08(18) . . . . ?
C7 C8 C9 C4 -55.50(17) . . . . ?
C9 C4 C5 C6 -59.61(14) . . . . ?
B3 C1 C2 B6 146.97(11) . . . . ?
B3 C1 C2 B7 106.66(12) . . . . ?
B3 C1 C2 B8 39.82(10) . . . . ?
B3 C1 B4 O1 108.26(11) . . . . ?
B3 C1 B4 B5 -140.96(10) . . . . ?
B3 C1 B4 B9 -38.44(9) . . . . ?
B3 C1 B4 B10 -102.36(11) . . . . ?
B3 C1 B5 B4 38.57(10) . . . . ?
B3 C1 B5 B6 -105.11(11) . . . . ?
B3 C1 B5 B10 0.27(13) . . . . ?
B3 C1 B5 B11 -63.66(13) . . . . ?
B3 C1 B6 C2 -31.19(10) . . . . ?
B3 C1 B6 B5 107.25(11) . . . . ?
B3 C1 B6 B7 5.44(14) . . . . ?
B3 C1 B6 B11 67.07(13) . . . . ?
B3 C2 B6 C1 32.47(10) . . . . ?
B3 C2 B6 B5 -3.48(14) . . . . ?
B3 C2 B6 B7 -104.25(12) . . . . ?
B3 C2 B6 B11 -64.67(13) . . . . ?
B3 C2 B7 B6 107.66(12) . . . . ?
B3 C2 B7 B8 -35.04(11) . . . . ?
B3 C2 B7 B11 67.56(14) . . . . ?
B3 C2 B7 B12 5.04(15) . . . . ?
B3 C2 B8 B7 142.99(11) . . . . ?
B3 C2 B8 B9 39.58(10) . . . . ?
B3 C2 B8 B12 102.21(11) . . . . ?
B3 B4 B5 C1 -35.64(9) . . . . ?
B3 B4 B5 B6 -3.61(13) . . . . ?
B3 B4 B5 B10 100.27(11) . . . . ?
B3 B4 B5 B11 60.62(13) . . . . ?
B3 B4 B9 B8 -38.28(10) . . . . ?
B3 B4 B9 B10 -138.55(11) . . . . ?
B3 B4 B9 B12 -100.15(11) . . . . ?
B3 B4 B10 B5 -102.31(11) . . . . ?
B3 B4 B10 B9 36.72(10) . . . . ?
B3 B4 B10 B11 -64.56(13) . . . . ?
B3 B4 B10 B12 -1.98(13) . . . . ?
B3 B8 B9 B4 39.14(10) . . . . ?
B3 B8 B9 B10 101.51(11) . . . . ?
B3 B8 B9 B12 138.08(11) . . . . ?
B3 B8 B12 B7 100.75(12) . . . . ?
B3 B8 B12 B9 -37.25(10) . . . . ?
B3 B8 B12 B10 0.47(15) . . . . ?
B3 B8 B12 B11 65.07(14) . . . . ?
B3 B9 B10 B4 -37.48(10) . . . . ?
B3 B9 B10 B5 -0.45(14) . . . . ?
B3 B9 B10 B11 61.50(13) . . . . ?
B3 B9 B10 B12 98.58(11) . . . . ?
B3 B9 B12 B7 -0.83(14) . . . . ?
B3 B9 B12 B8 36.60(10) . . . . ?
B3 B9 B12 B10 -101.95(11) . . . . ?
B3 B9 B12 B11 -64.02(13) . . . . ?
B4 O1 C3 N1 1.40(16) . . . . ?
B4 O1 C3 C4 -175.59(11) . . . . ?
B4 C1 C2 B3 -38.14(10) . . . . ?
B4 C1 C2 B6 108.84(11) . . . . ?
B4 C1 C2 B7 68.52(13) . . . . ?
B4 C1 C2 B8 1.69(14) . . . . ?
B4 C1 B3 C2 140.09(10) . . . . ?
B4 C1 B3 B8 102.11(11) . . . . ?
B4 C1 B3 B9 38.37(9) . . . . ?
B4 C1 B5 B6 -143.68(11) . . . . ?
B4 C1 B5 B10 -38.30(9) . . . . ?
B4 C1 B5 B11 -102.23(11) . . . . ?
B4 C1 B6 C2 -102.03(12) . . . . ?
B4 C1 B6 B5 36.41(11) . . . . ?
B4 C1 B6 B7 -65.40(14) . . . . ?
B4 C1 B6 B11 -3.77(15) . . . . ?
B4 B3 B8 C2 95.04(11) . . . . ?
B4 B3 B8 B7 62.57(13) . . . . ?
B4 B3 B8 B9 -39.30(10) . . . . ?
B4 B3 B8 B12 -1.70(14) . . . . ?
B4 B3 B9 B8 136.11(11) . . . . ?
B4 B3 B9 B10 36.90(10) . . . . ?
B4 B3 B9 B12 99.40(11) . . . . ?
B4 B5 B6 C1 -31.06(9) . . . . ?
B4 B5 B6 C2 4.12(13) . . . . ?
B4 B5 B6 B7 64.50(13) . . . . ?
B4 B5 B6 B11 101.93(11) . . . . ?
B4 B5 B10 B9 -36.57(9) . . . . ?
B4 B5 B10 B11 -136.52(11) . . . . ?
B4 B5 B10 B12 -99.65(11) . . . . ?
B4 B5 B11 B6 -99.56(11) . . . . ?
B4 B5 B11 B7 -61.77(14) . . . . ?
B4 B5 B11 B10 38.81(10) . . . . ?
B4 B5 B11 B12 1.94(14) . . . . ?
B4 B9 B10 B5 37.03(10) . . . . ?
B4 B9 B10 B11 98.98(11) . . . . ?
B4 B9 B10 B12 136.06(11) . . . . ?
B4 B9 B12 B7 62.70(13) . . . . ?
B4 B9 B12 B8 100.13(11) . . . . ?
B4 B9 B12 B10 -38.41(10) . . . . ?
B4 B9 B12 B11 -0.48(14) . . . . ?
B4 B10 B11 B5 -38.68(10) . . . . ?
B4 B10 B11 B6 -1.46(14) . . . . ?
B4 B10 B11 B7 61.98(13) . . . . ?
B4 B10 B11 B12 99.65(11) . . . . ?
B4 B10 B12 B7 -62.46(13) . . . . ?
B4 B10 B12 B8 0.95(14) . . . . ?
B4 B10 B12 B9 38.54(10) . . . . ?
B4 B10 B12 B11 -99.82(11) . . . . ?
B5 C1 C2 B3 -107.88(11) . . . . ?
B5 C1 C2 B6 39.10(10) . . . . ?
B5 C1 C2 B7 -1.22(14) . . . . ?
B5 C1 C2 B8 -68.05(13) . . . . ?
B5 C1 B3 C2 101.19(11) . . . . ?
B5 C1 B3 B4 -38.91(10) . . . . ?
B5 C1 B3 B8 63.21(13) . . . . ?
B5 C1 B3 B9 -0.54(14) . . . . ?
B5 C1 B4 O1 -110.78(11) . . . . ?
B5 C1 B4 B3 140.96(10) . . . . ?
B5 C1 B4 B9 102.52(11) . . . . ?
B5 C1 B4 B10 38.60(10) . . . . ?
B5 C1 B6 C2 -138.44(11) . . . . ?
B5 C1 B6 B7 -101.81(11) . . . . ?
B5 C1 B6 B11 -40.18(10) . . . . ?
B5 B4 B9 B3 101.83(11) . . . . ?
B5 B4 B9 B8 63.55(13) . . . . ?
B5 B4 B9 B10 -36.72(10) . . . . ?
B5 B4 B9 B12 1.68(13) . . . . ?
B5 B4 B10 B9 139.03(11) . . . . ?
B5 B4 B10 B11 37.75(10) . . . . ?
B5 B4 B10 B12 100.33(11) . . . . ?
B5 B6 B7 C2 -97.27(11) . . . . ?
B5 B6 B7 B8 -63.58(14) . . . . ?
B5 B6 B7 B11 37.10(10) . . . . ?
B5 B6 B7 B12 -0.44(14) . . . . ?
B5 B6 B11 B7 -137.68(11) . . . . ?
B5 B6 B11 B10 -37.09(10) . . . . ?
B5 B6 B11 B12 -99.97(11) . . . . ?
B5 B10 B11 B6 37.22(10) . . . . ?
B5 B10 B11 B7 100.66(11) . . . . ?
B5 B10 B11 B12 138.32(11) . . . . ?
B5 B10 B12 B7 1.03(14) . . . . ?
B5 B10 B12 B8 64.44(13) . . . . ?
B5 B10 B12 B9 102.03(11) . . . . ?
B5 B10 B12 B11 -36.33(10) . . . . ?
B5 B11 B12 B7 -100.99(12) . . . . ?
B5 B11 B12 B8 -65.21(14) . . . . ?
B5 B11 B12 B9 -0.91(15) . . . . ?
B5 B11 B12 B10 37.01(10) . . . . ?
B6 C1 C2 B3 -146.97(11) . . . . ?
B6 C1 C2 B7 -40.32(11) . . . . ?
B6 C1 C2 B8 -107.15(12) . . . . ?
B6 C1 B3 C2 31.82(10) . . . . ?
B6 C1 B3 B4 -108.27(11) . . . . ?
B6 C1 B3 B8 -6.16(14) . . . . ?
B6 C1 B3 B9 -69.91(13) . . . . ?
B6 C1 B4 O1 -146.46(11) . . . . ?
B6 C1 B4 B3 105.28(12) . . . . ?
B6 C1 B4 B5 -35.68(11) . . . . ?
B6 C1 B4 B9 66.84(13) . . . . ?
B6 C1 B4 B10 2.92(14) . . . . ?
B6 C1 B5 B4 143.68(11) . . . . ?
B6 C1 B5 B10 105.38(11) . . . . ?
B6 C1 B5 B11 41.45(10) . . . . ?
B6 C2 B3 C1 -31.82(10) . . . . ?
B6 C2 B3 B4 1.25(14) . . . . ?
B6 C2 B3 B8 104.91(12) . . . . ?
B6 C2 B3 B9 63.75(14) . . . . ?
B6 C2 B7 B8 -142.70(11) . . . . ?
B6 C2 B7 B11 -40.10(10) . . . . ?
B6 C2 B7 B12 -102.62(12) . . . . ?
B6 C2 B8 B3 -106.85(11) . . . . ?
B6 C2 B8 B7 36.14(11) . . . . ?
B6 C2 B8 B9 -67.27(13) . . . . ?
B6 C2 B8 B12 -4.64(14) . . . . ?
B6 B5 B10 B4 98.33(11) . . . . ?
B6 B5 B10 B9 61.76(13) . . . . ?
B6 B5 B10 B11 -38.19(10) . . . . ?
B6 B5 B10 B12 -1.33(14) . . . . ?
B6 B5 B11 B7 37.79(11) . . . . ?
B6 B5 B11 B10 138.37(11) . . . . ?
B6 B5 B11 B12 101.50(12) . . . . ?
B6 B7 B8 C2 -33.67(10) . . . . ?
B6 B7 B8 B3 -0.99(15) . . . . ?
B6 B7 B8 B9 62.10(14) . . . . ?
B6 B7 B8 B12 100.02(12) . . . . ?
B6 B7 B11 B5 -37.79(10) . . . . ?
B6 B7 B11 B10 -100.87(11) . . . . ?
B6 B7 B11 B12 -138.10(11) . . . . ?
B6 B7 B12 B8 -102.45(12) . . . . ?
B6 B7 B12 B9 -64.68(14) . . . . ?
B6 B7 B12 B10 -0.37(14) . . . . ?
B6 B7 B12 B11 37.56(10) . . . . ?
B6 B11 B12 B7 -37.56(10) . . . . ?
B6 B11 B12 B8 -1.78(14) . . . . ?
B6 B11 B12 B9 62.51(14) . . . . ?
B6 B11 B12 B10 100.43(11) . . . . ?
B7 C2 B3 C1 -101.27(12) . . . . ?
B7 C2 B3 B4 -68.19(13) . . . . ?
B7 C2 B3 B8 35.46(11) . . . . ?
B7 C2 B3 B9 -5.69(15) . . . . ?
B7 C2 B6 C1 136.72(11) . . . . ?
B7 C2 B6 B5 100.76(11) . . . . ?
B7 C2 B6 B11 39.57(10) . . . . ?
B7 C2 B8 B3 -142.99(11) . . . . ?
B7 C2 B8 B9 -103.41(12) . . . . ?
B7 C2 B8 B12 -40.78(10) . . . . ?
B7 B6 B11 B5 137.68(11) . . . . ?
B7 B6 B11 B10 100.59(12) . . . . ?
B7 B6 B11 B12 37.71(10) . . . . ?
B7 B8 B9 B3 -99.95(12) . . . . ?
B7 B8 B9 B4 -60.80(13) . . . . ?
B7 B8 B9 B10 1.56(14) . . . . ?
B7 B8 B9 B12 38.13(10) . . . . ?
B7 B8 B12 B9 -138.01(11) . . . . ?
B7 B8 B12 B10 -100.29(12) . . . . ?
B7 B8 B12 B11 -35.68(10) . . . . ?
B7 B11 B12 B8 35.78(10) . . . . ?
B7 B11 B12 B9 100.08(12) . . . . ?
B7 B11 B12 B10 138.00(11) . . . . ?
B8 C2 B3 C1 -136.73(10) . . . . ?
B8 C2 B3 B4 -103.65(11) . . . . ?
B8 C2 B3 B9 -41.16(10) . . . . ?
B8 C2 B6 C1 100.68(11) . . . . ?
B8 C2 B6 B5 64.73(13) . . . . ?
B8 C2 B6 B7 -36.04(11) . . . . ?
B8 C2 B6 B11 3.54(14) . . . . ?
B8 C2 B7 B6 142.70(11) . . . . ?
B8 C2 B7 B11 102.60(12) . . . . ?
B8 C2 B7 B12 40.08(10) . . . . ?
B8 B3 B4 O1 173.61(11) . . . . ?
B8 B3 B4 C1 -96.09(11) . . . . ?
B8 B3 B4 B5 -61.02(13) . . . . ?
B8 B3 B4 B9 39.92(10) . . . . ?
B8 B3 B4 B10 2.31(14) . . . . ?
B8 B3 B9 B4 -136.11(11) . . . . ?
B8 B3 B9 B10 -99.21(11) . . . . ?
B8 B3 B9 B12 -36.71(10) . . . . ?
B8 B7 B11 B5 64.61(14) . . . . ?
B8 B7 B11 B6 102.40(12) . . . . ?
B8 B7 B11 B10 1.53(14) . . . . ?
B8 B7 B11 B12 -35.70(10) . . . . ?
B8 B7 B12 B9 37.77(10) . . . . ?
B8 B7 B12 B10 102.08(11) . . . . ?
B8 B7 B12 B11 140.01(11) . . . . ?
B8 B9 B10 B4 -99.59(11) . . . . ?
B8 B9 B10 B5 -62.56(12) . . . . ?
B8 B9 B10 B11 -0.61(13) . . . . ?
B8 B9 B10 B12 36.46(10) . . . . ?
B8 B9 B12 B7 -37.43(10) . . . . ?
B8 B9 B12 B10 -138.55(11) . . . . ?
B8 B9 B12 B11 -100.62(12) . . . . ?
B9 B3 B4 O1 133.69(12) . . . . ?
B9 B3 B4 C1 -136.01(10) . . . . ?
B9 B3 B4 B5 -100.94(11) . . . . ?
B9 B3 B4 B10 -37.61(10) . . . . ?
B9 B3 B8 C2 134.34(11) . . . . ?
B9 B3 B8 B7 101.88(12) . . . . ?
B9 B3 B8 B12 37.60(10) . . . . ?
B9 B4 B5 C1 -98.55(11) . . . . ?
B9 B4 B5 B6 -66.52(13) . . . . ?
B9 B4 B5 B10 37.36(10) . . . . ?
B9 B4 B5 B11 -2.29(14) . . . . ?
B9 B4 B10 B5 -139.03(11) . . . . ?
B9 B4 B10 B11 -101.28(11) . . . . ?
B9 B4 B10 B12 -38.70(10) . . . . ?
B9 B8 B12 B7 138.01(11) . . . . ?
B9 B8 B12 B10 37.72(10) . . . . ?
B9 B8 B12 B11 102.32(11) . . . . ?
B9 B10 B11 B5 -101.22(11) . . . . ?
B9 B10 B11 B6 -64.00(13) . . . . ?
B9 B10 B11 B7 -0.56(13) . . . . ?
B9 B10 B11 B12 37.10(10) . . . . ?
B9 B10 B12 B7 -101.00(11) . . . . ?
B9 B10 B12 B8 -37.59(10) . . . . ?
B9 B10 B12 B11 -138.36(11) . . . . ?
B10 B4 B5 C1 -135.91(10) . . . . ?
B10 B4 B5 B6 -103.88(11) . . . . ?
B10 B4 B5 B11 -39.65(10) . . . . ?
B10 B4 B9 B3 138.55(11) . . . . ?
B10 B4 B9 B8 100.27(11) . . . . ?
B10 B4 B9 B12 38.40(10) . . . . ?
B10 B5 B6 C1 -94.46(11) . . . . ?
B10 B5 B6 C2 -59.28(13) . . . . ?
B10 B5 B6 B7 1.10(14) . . . . ?
B10 B5 B6 B11 38.53(10) . . . . ?
B10 B5 B11 B6 -138.37(11) . . . . ?
B10 B5 B11 B7 -100.58(12) . . . . ?
B10 B5 B11 B12 -36.87(10) . . . . ?
B10 B9 B12 B7 101.11(12) . . . . ?
B10 B9 B12 B8 138.55(11) . . . . ?
B10 B9 B12 B11 37.93(10) . . . . ?
B10 B11 B12 B7 -138.00(11) . . . . ?
B10 B11 B12 B8 -102.22(11) . . . . ?
B10 B11 B12 B9 -37.92(10) . . . . ?
B11 B5 B6 C1 -132.99(11) . . . . ?
B11 B5 B6 C2 -97.81(11) . . . . ?
B11 B5 B6 B7 -37.43(10) . . . . ?
B11 B5 B10 B4 136.52(11) . . . . ?
B11 B5 B10 B9 99.95(11) . . . . ?
B11 B5 B10 B12 36.86(10) . . . . ?
B11 B6 B7 C2 -134.36(11) . . . . ?
B11 B6 B7 B8 -100.68(12) . . . . ?
B11 B6 B7 B12 -37.53(10) . . . . ?
B11 B7 B8 C2 -97.70(11) . . . . ?
B11 B7 B8 B3 -65.02(14) . . . . ?
B11 B7 B8 B9 -1.94(14) . . . . ?
B11 B7 B8 B12 35.98(10) . . . . ?
B11 B7 B12 B8 -140.01(11) . . . . ?
B11 B7 B12 B9 -102.24(11) . . . . ?
B11 B7 B12 B10 -37.93(10) . . . . ?
B11 B10 B12 B7 37.36(10) . . . . ?
B11 B10 B12 B8 100.77(12) . . . . ?
B11 B10 B12 B9 138.36(11) . . . . ?
B12 B7 B8 C2 -133.69(11) . . . . ?
B12 B7 B8 B3 -101.01(12) . . . . ?
B12 B7 B8 B9 -37.92(10) . . . . ?
B12 B7 B11 B5 100.31(11) . . . . ?
B12 B7 B11 B6 138.10(11) . . . . ?
B12 B7 B11 B10 37.23(10) . . . . ?
B12 B8 B9 B3 -138.08(11) . . . . ?
B12 B8 B9 B4 -98.94(11) . . . . ?
B12 B8 B9 B10 -36.57(10) . . . . ?
B12 B9 B10 B4 -136.06(11) . . . . ?
B12 B9 B10 B5 -99.02(11) . . . . ?
B12 B9 B10 B11 -37.07(10) . . . . ?
B12 B10 B11 B5 -138.32(11) . . . . ?
B12 B10 B11 B6 -101.10(12) . . . . ?
B12 B10 B11 B7 -37.66(10) . . . . ?
