#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:19:49 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127822.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_7127822
loop_
_publ_author_name
'Yang, Ziyi'
'Wu, Yuanbo'
'Fu, Yatong'
'Yang, Jianxin'
'Lu, Jian'
'Lu, Ju-You'
_publ_section_title
;
 Palladium-catalyzed selective B(3)-H arylation of o-carboranes with
 arylboronic acids at room temperature.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1655
_journal_page_last               1658
_journal_paper_doi               10.1039/d0cc07591d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C19 H32 B10 N'
_chemical_formula_weight         382.56
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-11-10 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.152(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8652(9)
_cell_length_b                   10.6399(9)
_cell_length_c                   19.5358(15)
_cell_measurement_reflns_used    2202
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.024
_cell_measurement_theta_min      2.185
_cell_volume                     2223.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10960
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1193P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                2087
_reflns_number_total             3912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc07591d2.cif
_cod_data_source_block           201105f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127821--7127822.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7127822
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.1166(3) 0.9730(2) 0.08016(13) 0.0559(8) Uani 1 1 d . . .
B3 B 0.0796(3) 0.8743(3) 0.22575(17) 0.0395(8) Uani 1 1 d . . .
B4 B -0.0347(3) 0.7710(3) 0.24741(18) 0.0417(9) Uani 1 1 d . . .
H4 H -0.0408 0.6740 0.2276 0.050 Uiso 1 1 calc R . .
B5 B -0.1694(4) 0.8553(3) 0.25603(19) 0.0464(9) Uani 1 1 d . . .
H5 H -0.2633 0.8141 0.2420 0.056 Uiso 1 1 calc R . .
B6 B -0.1422(3) 1.0149(3) 0.24102(19) 0.0436(9) Uani 1 1 d . . .
H6 H -0.2169 1.0788 0.2168 0.052 Uiso 1 1 calc R . .
B7 B -0.0185(4) 1.0635(4) 0.30548(19) 0.0525(10) Uani 1 1 d . . .
H7 H -0.0125 1.1611 0.3244 0.063 Uiso 1 1 calc R . .
B8 B 0.1146(4) 0.9785(4) 0.29650(18) 0.0513(10) Uani 1 1 d . . .
H8 H 0.2083 1.0206 0.3096 0.062 Uiso 1 1 calc R . .
B9 B 0.0874(4) 0.8188(4) 0.31138(18) 0.0506(10) Uani 1 1 d . . .
H9 H 0.1622 0.7541 0.3345 0.061 Uiso 1 1 calc R . .
B10 B -0.0649(4) 0.8081(4) 0.32970(19) 0.0540(10) Uani 1 1 d . . .
H10 H -0.0904 0.7360 0.3651 0.065 Uiso 1 1 calc R . .
B11 B -0.1308(4) 0.9597(4) 0.3262(2) 0.0551(11) Uani 1 1 d . . .
H11 H -0.1987 0.9879 0.3589 0.066 Uiso 1 1 calc R . .
B12 B 0.0294(4) 0.9357(4) 0.3611(2) 0.0599(11) Uani 1 1 d . . .
H12 H 0.0667 0.9478 0.4168 0.072 Uiso 1 1 calc R . .
C1 C -0.0796(3) 0.8973(2) 0.19721(14) 0.0344(7) Uani 1 1 d . . .
C2 C 0.0098(3) 1.0210(3) 0.22690(14) 0.0388(7) Uani 1 1 d . . .
C3 C -0.1332(3) 0.8811(3) 0.12239(15) 0.0368(7) Uani 1 1 d . . .
C4 C -0.1975(3) 0.7748(3) 0.09981(18) 0.0560(9) Uani 1 1 d . . .
H4A H -0.2077 0.7108 0.1308 0.067 Uiso 1 1 calc R . .
C5 C -0.2468(3) 0.7638(4) 0.0306(2) 0.0699(11) Uani 1 1 d . . .
H5A H -0.2919 0.6926 0.0138 0.084 Uiso 1 1 calc R . .
C6 C -0.2291(4) 0.8574(4) -0.0127(2) 0.0744(12) Uani 1 1 d . . .
H6A H -0.2608 0.8515 -0.0600 0.089 Uiso 1 1 calc R . .
C7 C -0.1650(4) 0.9594(4) 0.01322(19) 0.0774(12) Uani 1 1 d . . .
H7A H -0.1537 1.0239 -0.0172 0.093 Uiso 1 1 calc R . .
C8 C 0.0498(3) 1.1203(3) 0.17951(17) 0.0485(8) Uani 1 1 d . . .
H8A H 0.1318 1.1504 0.2010 0.058 Uiso 1 1 calc R . .
H8B H 0.0592 1.0796 0.1363 0.058 Uiso 1 1 calc R . .
C9 C -0.0327(4) 1.2319(3) 0.16192(19) 0.0604(10) Uani 1 1 d . . .
H9A H -0.0425 1.2753 0.2043 0.072 Uiso 1 1 calc R . .
H9B H -0.1147 1.2046 0.1388 0.072 Uiso 1 1 calc R . .
C10 C 0.0224(4) 1.3216(3) 0.1147(2) 0.0795(13) Uani 1 1 d . . .
H10A H 0.1082 1.3399 0.1357 0.095 Uiso 1 1 calc R . .
H10B H 0.0237 1.2802 0.0706 0.095 Uiso 1 1 calc R . .
C11 C -0.0452(5) 1.4386(4) 0.1018(2) 0.1001(16) Uani 1 1 d . . .
H11A H -0.1301 1.4215 0.0805 0.150 Uiso 1 1 calc R . .
H11B H -0.0063 1.4900 0.0713 0.150 Uiso 1 1 calc R . .
H11C H -0.0442 1.4820 0.1450 0.150 Uiso 1 1 calc R . .
C12 C 0.1667(3) 0.8438(3) 0.17258(15) 0.0387(7) Uani 1 1 d . . .
C13 C 0.2782(3) 0.9051(3) 0.17419(16) 0.0461(8) Uani 1 1 d . . .
H13 H 0.3015 0.9665 0.2078 0.055 Uiso 1 1 calc R . .
C14 C 0.3579(3) 0.8789(3) 0.12751(18) 0.0511(9) Uani 1 1 d . . .
C15 C 0.3240(3) 0.7871(3) 0.07807(17) 0.0538(9) Uani 1 1 d . . .
C16 C 0.2150(3) 0.7251(3) 0.07715(17) 0.0585(9) Uani 1 1 d . . .
H16 H 0.1924 0.6621 0.0444 0.070 Uiso 1 1 calc R . .
C17 C 0.1372(3) 0.7525(3) 0.12301(16) 0.0490(8) Uani 1 1 d . . .
H17 H 0.0627 0.7082 0.1205 0.059 Uiso 1 1 calc R . .
C18 C 0.4773(3) 0.9491(4) 0.1329(2) 0.0795(12) Uani 1 1 d . . .
H18A H 0.5458 0.8908 0.1390 0.119 Uiso 1 1 calc R . .
H18B H 0.4862 1.0049 0.1721 0.119 Uiso 1 1 calc R . .
H18C H 0.4770 0.9968 0.0912 0.119 Uiso 1 1 calc R . .
C19 C 0.4055(4) 0.7562(4) 0.0261(2) 0.0923(15) Uani 1 1 d . . .
H19A H 0.3659 0.6925 -0.0050 0.138 Uiso 1 1 calc R . .
H19B H 0.4848 0.7258 0.0499 0.138 Uiso 1 1 calc R . .
H19C H 0.4180 0.8303 0.0002 0.138 Uiso 1 1 calc R . .
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
C3 N1 C7 117.6(3) . . ?
C12 B3 C2 120.9(2) . . ?
C12 B3 C1 120.2(2) . . ?
C2 B3 C1 57.73(17) . . ?
C12 B3 B8 125.6(3) . . ?
C2 B3 B8 57.20(18) . . ?
C1 B3 B8 103.2(2) . . ?
C12 B3 B9 129.1(3) . . ?
C2 B3 B9 103.7(2) . . ?
C1 B3 B9 103.3(2) . . ?
B8 B3 B9 59.9(2) . . ?
C12 B3 B4 124.5(3) . . ?
C2 B3 B4 103.3(2) . . ?
C1 B3 B4 57.45(18) . . ?
B8 B3 B4 105.5(2) . . ?
B9 B3 B4 58.8(2) . . ?
C1 B4 B9 107.0(2) . . ?
C1 B4 B10 105.9(2) . . ?
B9 B4 B10 60.8(2) . . ?
C1 B4 B5 59.05(18) . . ?
B9 B4 B5 109.1(3) . . ?
B10 B4 B5 59.9(2) . . ?
C1 B4 B3 60.49(18) . . ?
B9 B4 B3 60.5(2) . . ?
B10 B4 B3 109.6(3) . . ?
B5 B4 B3 109.9(2) . . ?
C1 B4 H4 123.4 . . ?
B9 B4 H4 121.3 . . ?
B10 B4 H4 121.8 . . ?
B5 B4 H4 121.0 . . ?
B3 B4 H4 120.1 . . ?
C1 B5 B10 105.5(3) . . ?
C1 B5 B4 58.55(18) . . ?
B10 B5 B4 59.8(2) . . ?
C1 B5 B11 106.0(2) . . ?
B10 B5 B11 60.4(2) . . ?
B4 B5 B11 108.1(3) . . ?
C1 B5 B6 59.86(18) . . ?
B10 B5 B6 108.2(3) . . ?
B4 B5 B6 108.1(2) . . ?
B11 B5 B6 59.7(2) . . ?
C1 B5 H5 123.8 . . ?
B10 B5 H5 122.1 . . ?
B4 B5 H5 121.8 . . ?
B11 B5 H5 122.0 . . ?
B6 B5 H5 121.3 . . ?
C1 B6 C2 58.29(17) . . ?
C1 B6 B11 105.1(2) . . ?
C2 B6 B11 104.8(3) . . ?
C1 B6 B7 104.6(2) . . ?
C2 B6 B7 57.84(19) . . ?
B11 B6 B7 59.9(2) . . ?
C1 B6 B5 58.22(18) . . ?
C2 B6 B5 104.9(2) . . ?
B11 B6 B5 60.1(2) . . ?
B7 B6 B5 107.2(3) . . ?
C1 B6 H6 124.1 . . ?
C2 B6 H6 124.3 . . ?
B11 B6 H6 122.7 . . ?
B7 B6 H6 122.8 . . ?
B5 B6 H6 122.4 . . ?
C2 B7 B8 58.59(19) . . ?
C2 B7 B11 106.8(3) . . ?
B8 B7 B11 108.8(3) . . ?
C2 B7 B6 60.27(19) . . ?
B8 B7 B6 108.7(3) . . ?
B11 B7 B6 60.0(2) . . ?
C2 B7 B12 105.9(3) . . ?
B8 B7 B12 60.0(2) . . ?
B11 B7 B12 60.7(2) . . ?
B6 B7 B12 108.8(3) . . ?
C2 B7 H7 123.4 . . ?
B8 B7 H7 121.5 . . ?
B11 B7 H7 121.5 . . ?
B6 B7 H7 120.9 . . ?
B12 B7 H7 121.8 . . ?
C2 B8 B7 58.9(2) . . ?
C2 B8 B12 106.6(3) . . ?
B7 B8 B12 60.6(2) . . ?
C2 B8 B9 106.6(3) . . ?
B7 B8 B9 108.6(3) . . ?
B12 B8 B9 60.3(2) . . ?
C2 B8 B3 60.71(19) . . ?
B7 B8 B3 109.8(3) . . ?
B12 B8 B3 109.5(3) . . ?
B9 B8 B3 60.1(2) . . ?
C2 B8 H8 123.2 . . ?
B7 B8 H8 121.1 . . ?
B12 B8 H8 121.5 . . ?
B9 B8 H8 122.1 . . ?
B3 B8 H8 120.2 . . ?
B4 B9 B10 59.9(2) . . ?
B4 B9 B8 107.1(3) . . ?
B10 B9 B8 106.8(3) . . ?
B4 B9 B3 60.7(2) . . ?
B10 B9 B3 109.0(3) . . ?
B8 B9 B3 60.0(2) . . ?
B4 B9 B12 107.6(3) . . ?
B10 B9 B12 59.5(2) . . ?
B8 B9 B12 59.7(2) . . ?
B3 B9 B12 109.0(3) . . ?
B4 B9 H9 122.0 . . ?
B10 B9 H9 122.0 . . ?
B8 B9 H9 122.7 . . ?
B3 B9 H9 120.6 . . ?
B12 B9 H9 121.7 . . ?
B4 B10 B5 60.3(2) . . ?
B4 B10 B12 107.8(3) . . ?
B5 B10 B12 108.8(3) . . ?
B4 B10 B9 59.3(2) . . ?
B5 B10 B9 108.2(3) . . ?
B12 B10 B9 60.4(2) . . ?
B4 B10 B11 108.2(3) . . ?
B5 B10 B11 60.2(2) . . ?
B12 B10 B11 60.7(2) . . ?
B9 B10 B11 108.9(3) . . ?
B4 B10 H10 122.1 . . ?
B5 B10 H10 121.3 . . ?
B12 B10 H10 121.2 . . ?
B9 B10 H10 121.6 . . ?
B11 B10 H10 121.2 . . ?
B7 B11 B6 60.1(2) . . ?
B7 B11 B5 107.5(2) . . ?
B6 B11 B5 60.2(2) . . ?
B7 B11 B10 107.0(3) . . ?
B6 B11 B10 107.8(3) . . ?
B5 B11 B10 59.4(2) . . ?
B7 B11 B12 60.1(2) . . ?
B6 B11 B12 108.4(3) . . ?
B5 B11 B12 107.0(3) . . ?
B10 B11 B12 59.2(2) . . ?
B7 B11 H11 122.0 . . ?
B6 B11 H11 121.3 . . ?
B5 B11 H11 122.2 . . ?
B10 B11 H11 122.5 . . ?
B12 B11 H11 122.0 . . ?
B10 B12 B8 107.5(3) . . ?
B10 B12 B7 107.0(3) . . ?
B8 B12 B7 59.4(2) . . ?
B10 B12 B9 60.1(2) . . ?
B8 B12 B9 60.0(2) . . ?
B7 B12 B9 107.5(3) . . ?
B10 B12 B11 60.1(2) . . ?
B8 B12 B11 107.0(3) . . ?
B7 B12 B11 59.2(2) . . ?
B9 B12 B11 108.1(3) . . ?
B10 B12 H12 122.0 . . ?
B8 B12 H12 122.2 . . ?
B7 B12 H12 122.6 . . ?
B9 B12 H12 121.5 . . ?
B11 B12 H12 122.0 . . ?
C3 C1 C2 122.3(2) . . ?
C3 C1 B4 120.2(2) . . ?
C2 C1 B4 109.5(2) . . ?
C3 C1 B5 117.7(2) . . ?
C2 C1 B5 109.9(2) . . ?
B4 C1 B5 62.39(19) . . ?
C3 C1 B6 116.9(2) . . ?
C2 C1 B6 60.88(17) . . ?
B4 C1 B6 112.9(2) . . ?
B5 C1 B6 61.92(19) . . ?
C3 C1 B3 119.6(2) . . ?
C2 C1 B3 61.09(17) . . ?
B4 C1 B3 62.06(19) . . ?
B5 C1 B3 113.9(2) . . ?
B6 C1 B3 113.6(2) . . ?
C8 C2 B8 117.2(3) . . ?
C8 C2 C1 123.1(2) . . ?
B8 C2 C1 109.8(2) . . ?
C8 C2 B7 119.3(2) . . ?
B8 C2 B7 62.5(2) . . ?
C1 C2 B7 109.8(2) . . ?
C8 C2 B6 120.6(2) . . ?
B8 C2 B6 113.2(2) . . ?
C1 C2 B6 60.83(17) . . ?
B7 C2 B6 61.9(2) . . ?
C8 C2 B3 116.4(2) . . ?
B8 C2 B3 62.1(2) . . ?
C1 C2 B3 61.18(17) . . ?
B7 C2 B3 113.8(2) . . ?
B6 C2 B3 113.6(2) . . ?
N1 C3 C4 122.3(3) . . ?
N1 C3 C1 117.3(3) . . ?
C4 C3 C1 120.3(3) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
N1 C7 C6 123.3(4) . . ?
N1 C7 H7A 118.3 . . ?
C6 C7 H7A 118.3 . . ?
C9 C8 C2 118.0(3) . . ?
C9 C8 H8A 107.8 . . ?
C2 C8 H8A 107.8 . . ?
C9 C8 H8B 107.8 . . ?
C2 C8 H8B 107.8 . . ?
H8A C8 H8B 107.1 . . ?
C8 C9 C10 110.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 113.8(3) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 116.7(3) . . ?
C17 C12 B3 121.7(3) . . ?
C13 C12 B3 121.6(3) . . ?
C12 C13 C14 122.6(3) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 C18 122.0(3) . . ?
C13 C14 C18 119.3(3) . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 C19 120.3(4) . . ?
C14 C15 C19 120.9(4) . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C12 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 C3 1.312(3) . ?
N1 C7 1.328(4) . ?
B3 C12 1.558(4) . ?
B3 C2 1.737(4) . ?
B3 C1 1.739(4) . ?
B3 B8 1.760(5) . ?
B3 B9 1.762(5) . ?
B3 B4 1.765(5) . ?
B4 C1 1.684(4) . ?
B4 B9 1.731(5) . ?
B4 B10 1.741(5) . ?
B4 B5 1.749(5) . ?
B4 H4 1.1000 . ?
B5 C1 1.693(4) . ?
B5 B10 1.743(6) . ?
B5 B11 1.756(5) . ?
B5 B6 1.757(5) . ?
B5 H5 1.1000 . ?
B6 C1 1.722(4) . ?
B6 C2 1.723(4) . ?
B6 B11 1.748(5) . ?
B6 B7 1.750(5) . ?
B6 H6 1.1000 . ?
B7 C2 1.680(4) . ?
B7 B8 1.740(5) . ?
B7 B11 1.745(6) . ?
B7 B12 1.761(6) . ?
B7 H7 1.1000 . ?
B8 C2 1.674(5) . ?
B8 B12 1.752(5) . ?
B8 B9 1.757(5) . ?
B8 H8 1.1000 . ?
B9 B10 1.757(6) . ?
B9 B12 1.762(5) . ?
B9 H9 1.1000 . ?
B10 B12 1.746(6) . ?
B10 B11 1.761(6) . ?
B10 H10 1.1000 . ?
B11 B12 1.773(6) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C1 C3 1.485(4) . ?
C1 C2 1.678(4) . ?
C2 C8 1.517(4) . ?
C3 C4 1.362(4) . ?
C4 C5 1.369(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.342(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.339(5) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.492(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.521(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.445(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.370(4) . ?
C12 C13 1.371(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(5) . ?
C14 C18 1.484(4) . ?
C15 C16 1.353(5) . ?
C15 C19 1.496(5) . ?
C16 C17 1.367(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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
C12 B3 B4 C1 -106.5(3) . . . . ?
C2 B3 B4 C1 36.8(2) . . . . ?
B8 B3 B4 C1 96.0(2) . . . . ?
B9 B3 B4 C1 134.9(3) . . . . ?
C12 B3 B4 B9 118.5(3) . . . . ?
C2 B3 B4 B9 -98.2(2) . . . . ?
C1 B3 B4 B9 -134.9(3) . . . . ?
B8 B3 B4 B9 -39.0(2) . . . . ?
C12 B3 B4 B10 155.8(3) . . . . ?
C2 B3 B4 B10 -60.9(3) . . . . ?
C1 B3 B4 B10 -97.7(3) . . . . ?
B8 B3 B4 B10 -1.7(3) . . . . ?
B9 B3 B4 B10 37.2(3) . . . . ?
C12 B3 B4 B5 -140.2(3) . . . . ?
C2 B3 B4 B5 3.1(3) . . . . ?
C1 B3 B4 B5 -33.6(2) . . . . ?
B8 B3 B4 B5 62.3(3) . . . . ?
B9 B3 B4 B5 101.3(3) . . . . ?
B9 B4 B5 C1 98.8(3) . . . . ?
B10 B4 B5 C1 135.9(3) . . . . ?
B3 B4 B5 C1 34.2(2) . . . . ?
C1 B4 B5 B10 -135.9(3) . . . . ?
B9 B4 B5 B10 -37.1(3) . . . . ?
B3 B4 B5 B10 -101.7(3) . . . . ?
C1 B4 B5 B11 -98.1(3) . . . . ?
B9 B4 B5 B11 0.7(3) . . . . ?
B10 B4 B5 B11 37.8(2) . . . . ?
B3 B4 B5 B11 -63.9(3) . . . . ?
C1 B4 B5 B6 -34.9(2) . . . . ?
B9 B4 B5 B6 63.9(3) . . . . ?
B10 B4 B5 B6 100.9(3) . . . . ?
B3 B4 B5 B6 -0.8(3) . . . . ?
B10 B5 B6 C1 97.7(3) . . . . ?
B4 B5 B6 C1 34.4(2) . . . . ?
B11 B5 B6 C1 135.2(3) . . . . ?
C1 B5 B6 C2 -36.4(2) . . . . ?
B10 B5 B6 C2 61.3(3) . . . . ?
B4 B5 B6 C2 -2.0(3) . . . . ?
B11 B5 B6 C2 98.8(3) . . . . ?
C1 B5 B6 B11 -135.2(3) . . . . ?
B10 B5 B6 B11 -37.4(3) . . . . ?
B4 B5 B6 B11 -100.8(3) . . . . ?
C1 B5 B6 B7 -96.8(3) . . . . ?
B10 B5 B6 B7 0.9(3) . . . . ?
B4 B5 B6 B7 -62.4(3) . . . . ?
B11 B5 B6 B7 38.4(2) . . . . ?
C1 B6 B7 C2 36.4(2) . . . . ?
B11 B6 B7 C2 135.6(3) . . . . ?
B5 B6 B7 C2 97.1(2) . . . . ?
C1 B6 B7 B8 2.1(3) . . . . ?
C2 B6 B7 B8 -34.2(2) . . . . ?
B11 B6 B7 B8 101.3(3) . . . . ?
B5 B6 B7 B8 62.8(3) . . . . ?
C1 B6 B7 B11 -99.2(3) . . . . ?
C2 B6 B7 B11 -135.6(3) . . . . ?
B5 B6 B7 B11 -38.5(2) . . . . ?
C1 B6 B7 B12 -61.7(3) . . . . ?
C2 B6 B7 B12 -98.0(3) . . . . ?
B11 B6 B7 B12 37.6(3) . . . . ?
B5 B6 B7 B12 -0.9(3) . . . . ?
B11 B7 B8 C2 98.7(3) . . . . ?
B6 B7 B8 C2 34.9(2) . . . . ?
B12 B7 B8 C2 136.3(3) . . . . ?
C2 B7 B8 B12 -136.3(3) . . . . ?
B11 B7 B8 B12 -37.7(3) . . . . ?
B6 B7 B8 B12 -101.4(3) . . . . ?
C2 B7 B8 B9 -98.6(3) . . . . ?
B11 B7 B8 B9 0.1(4) . . . . ?
B6 B7 B8 B9 -63.6(3) . . . . ?
B12 B7 B8 B9 37.8(3) . . . . ?
C2 B7 B8 B3 -34.5(2) . . . . ?
B11 B7 B8 B3 64.2(3) . . . . ?
B6 B7 B8 B3 0.4(4) . . . . ?
B12 B7 B8 B3 101.8(3) . . . . ?
C12 B3 B8 C2 106.9(3) . . . . ?
C1 B3 B8 C2 -36.5(2) . . . . ?
B9 B3 B8 C2 -134.4(3) . . . . ?
B4 B3 B8 C2 -96.0(2) . . . . ?
C12 B3 B8 B7 140.7(3) . . . . ?
C2 B3 B8 B7 33.8(2) . . . . ?
C1 B3 B8 B7 -2.7(3) . . . . ?
B9 B3 B8 B7 -100.6(3) . . . . ?
B4 B3 B8 B7 -62.2(3) . . . . ?
C12 B3 B8 B12 -154.6(3) . . . . ?
C2 B3 B8 B12 98.5(3) . . . . ?
C1 B3 B8 B12 62.0(3) . . . . ?
B9 B3 B8 B12 -35.9(3) . . . . ?
B4 B3 B8 B12 2.6(3) . . . . ?
C12 B3 B8 B9 -118.7(3) . . . . ?
C2 B3 B8 B9 134.4(3) . . . . ?
C1 B3 B8 B9 97.9(2) . . . . ?
B4 B3 B8 B9 38.4(2) . . . . ?
C1 B4 B9 B10 99.1(3) . . . . ?
B5 B4 B9 B10 36.7(2) . . . . ?
B3 B4 B9 B10 139.2(3) . . . . ?
C1 B4 B9 B8 -0.7(3) . . . . ?
B10 B4 B9 B8 -99.8(3) . . . . ?
B5 B4 B9 B8 -63.1(3) . . . . ?
B3 B4 B9 B8 39.4(2) . . . . ?
C1 B4 B9 B3 -40.1(2) . . . . ?
B10 B4 B9 B3 -139.2(3) . . . . ?
B5 B4 B9 B3 -102.5(2) . . . . ?
C1 B4 B9 B12 62.2(3) . . . . ?
B10 B4 B9 B12 -36.9(3) . . . . ?
B5 B4 B9 B12 -0.2(3) . . . . ?
B3 B4 B9 B12 102.3(3) . . . . ?
C2 B8 B9 B4 0.8(3) . . . . ?
B7 B8 B9 B4 62.9(3) . . . . ?
B12 B8 B9 B4 100.8(3) . . . . ?
B3 B8 B9 B4 -39.7(2) . . . . ?
C2 B8 B9 B10 -62.1(3) . . . . ?
B7 B8 B9 B10 0.0(3) . . . . ?
B12 B8 B9 B10 37.8(3) . . . . ?
B3 B8 B9 B10 -102.6(3) . . . . ?
C2 B8 B9 B3 40.5(2) . . . . ?
B7 B8 B9 B3 102.6(3) . . . . ?
B12 B8 B9 B3 140.5(3) . . . . ?
C2 B8 B9 B12 -100.0(3) . . . . ?
B7 B8 B9 B12 -37.9(3) . . . . ?
B3 B8 B9 B12 -140.5(3) . . . . ?
C12 B3 B9 B4 -111.1(4) . . . . ?
C2 B3 B9 B4 97.4(2) . . . . ?
C1 B3 B9 B4 37.8(2) . . . . ?
B8 B3 B9 B4 135.5(3) . . . . ?
C12 B3 B9 B10 -147.8(3) . . . . ?
C2 B3 B9 B10 60.7(3) . . . . ?
C1 B3 B9 B10 1.1(3) . . . . ?
B8 B3 B9 B10 98.8(3) . . . . ?
B4 B3 B9 B10 -36.7(2) . . . . ?
C12 B3 B9 B8 113.3(4) . . . . ?
C2 B3 B9 B8 -38.2(2) . . . . ?
C1 B3 B9 B8 -97.7(2) . . . . ?
B4 B3 B9 B8 -135.5(3) . . . . ?
C12 B3 B9 B12 148.8(3) . . . . ?
C2 B3 B9 B12 -2.7(3) . . . . ?
C1 B3 B9 B12 -62.2(3) . . . . ?
B8 B3 B9 B12 35.5(3) . . . . ?
B4 B3 B9 B12 -100.0(3) . . . . ?
C1 B4 B10 B5 38.4(2) . . . . ?
B9 B4 B10 B5 139.3(3) . . . . ?
B3 B4 B10 B5 102.2(3) . . . . ?
C1 B4 B10 B12 -63.5(3) . . . . ?
B9 B4 B10 B12 37.4(3) . . . . ?
B5 B4 B10 B12 -101.9(3) . . . . ?
B3 B4 B10 B12 0.2(4) . . . . ?
C1 B4 B10 B9 -100.9(3) . . . . ?
B5 B4 B10 B9 -139.3(3) . . . . ?
B3 B4 B10 B9 -37.1(2) . . . . ?
C1 B4 B10 B11 0.7(4) . . . . ?
B9 B4 B10 B11 101.6(3) . . . . ?
B5 B4 B10 B11 -37.7(3) . . . . ?
B3 B4 B10 B11 64.4(3) . . . . ?
C1 B5 B10 B4 -38.0(2) . . . . ?
B11 B5 B10 B4 -138.0(3) . . . . ?
B6 B5 B10 B4 -100.8(3) . . . . ?
C1 B5 B10 B12 62.2(3) . . . . ?
B4 B5 B10 B12 100.3(3) . . . . ?
B11 B5 B10 B12 -37.7(3) . . . . ?
B6 B5 B10 B12 -0.6(3) . . . . ?
C1 B5 B10 B9 -1.8(3) . . . . ?
B4 B5 B10 B9 36.2(2) . . . . ?
B11 B5 B10 B9 -101.7(3) . . . . ?
B6 B5 B10 B9 -64.6(3) . . . . ?
C1 B5 B10 B11 99.9(3) . . . . ?
B4 B5 B10 B11 138.0(3) . . . . ?
B6 B5 B10 B11 37.1(2) . . . . ?
B8 B9 B10 B4 100.4(3) . . . . ?
B3 B9 B10 B4 37.0(2) . . . . ?
B12 B9 B10 B4 138.4(3) . . . . ?
B4 B9 B10 B5 -36.6(2) . . . . ?
B8 B9 B10 B5 63.8(3) . . . . ?
B3 B9 B10 B5 0.4(4) . . . . ?
B12 B9 B10 B5 101.7(3) . . . . ?
B4 B9 B10 B12 -138.4(3) . . . . ?
B8 B9 B10 B12 -37.9(3) . . . . ?
B3 B9 B10 B12 -101.3(3) . . . . ?
B4 B9 B10 B11 -100.4(3) . . . . ?
B8 B9 B10 B11 0.0(4) . . . . ?
B3 B9 B10 B11 -63.4(3) . . . . ?
B12 B9 B10 B11 37.9(3) . . . . ?
C2 B7 B11 B6 -39.4(2) . . . . ?
B8 B7 B11 B6 -101.2(3) . . . . ?
B12 B7 B11 B6 -138.6(3) . . . . ?
C2 B7 B11 B5 -0.8(4) . . . . ?
B8 B7 B11 B5 -62.6(3) . . . . ?
B6 B7 B11 B5 38.6(3) . . . . ?
B12 B7 B11 B5 -100.0(3) . . . . ?
C2 B7 B11 B10 61.7(3) . . . . ?
B8 B7 B11 B10 -0.1(4) . . . . ?
B6 B7 B11 B10 101.1(3) . . . . ?
B12 B7 B11 B10 -37.5(3) . . . . ?
C2 B7 B11 B12 99.2(3) . . . . ?
B8 B7 B11 B12 37.4(3) . . . . ?
B6 B7 B11 B12 138.6(3) . . . . ?
C1 B6 B11 B7 98.3(3) . . . . ?
C2 B6 B11 B7 37.8(2) . . . . ?
B5 B6 B11 B7 136.7(3) . . . . ?
C1 B6 B11 B5 -38.4(2) . . . . ?
C2 B6 B11 B5 -98.9(3) . . . . ?
B7 B6 B11 B5 -136.7(3) . . . . ?
C1 B6 B11 B10 -1.5(3) . . . . ?
C2 B6 B11 B10 -62.0(3) . . . . ?
B7 B6 B11 B10 -99.8(3) . . . . ?
B5 B6 B11 B10 36.9(3) . . . . ?
C1 B6 B11 B12 61.2(3) . . . . ?
C2 B6 B11 B12 0.6(3) . . . . ?
B7 B6 B11 B12 -37.2(3) . . . . ?
B5 B6 B11 B12 99.5(3) . . . . ?
C1 B5 B11 B7 0.8(3) . . . . ?
B10 B5 B11 B7 99.8(3) . . . . ?
B4 B5 B11 B7 62.3(3) . . . . ?
B6 B5 B11 B7 -38.6(3) . . . . ?
C1 B5 B11 B6 39.4(2) . . . . ?
B10 B5 B11 B6 138.4(3) . . . . ?
B4 B5 B11 B6 100.9(3) . . . . ?
C1 B5 B11 B10 -99.0(3) . . . . ?
B4 B5 B11 B10 -37.5(2) . . . . ?
B6 B5 B11 B10 -138.4(3) . . . . ?
C1 B5 B11 B12 -62.4(3) . . . . ?
B10 B5 B11 B12 36.6(3) . . . . ?
B4 B5 B11 B12 -0.9(3) . . . . ?
B6 B5 B11 B12 -101.8(3) . . . . ?
B4 B10 B11 B7 -62.8(3) . . . . ?
B5 B10 B11 B7 -100.6(3) . . . . ?
B12 B10 B11 B7 37.9(3) . . . . ?
B9 B10 B11 B7 0.1(4) . . . . ?
B4 B10 B11 B6 0.5(4) . . . . ?
B5 B10 B11 B6 -37.2(3) . . . . ?
B12 B10 B11 B6 101.2(3) . . . . ?
B9 B10 B11 B6 63.4(3) . . . . ?
B4 B10 B11 B5 37.8(2) . . . . ?
B12 B10 B11 B5 138.4(3) . . . . ?
B9 B10 B11 B5 100.7(3) . . . . ?
B4 B10 B11 B12 -100.7(3) . . . . ?
B5 B10 B11 B12 -138.4(3) . . . . ?
B9 B10 B11 B12 -37.8(3) . . . . ?
B4 B10 B12 B8 1.4(4) . . . . ?
B5 B10 B12 B8 -62.5(3) . . . . ?
B9 B10 B12 B8 38.3(3) . . . . ?
B11 B10 B12 B8 -99.9(3) . . . . ?
B4 B10 B12 B7 63.8(3) . . . . ?
B5 B10 B12 B7 0.0(3) . . . . ?
B9 B10 B12 B7 100.7(3) . . . . ?
B11 B10 B12 B7 -37.5(2) . . . . ?
B4 B10 B12 B9 -36.9(3) . . . . ?
B5 B10 B12 B9 -100.7(3) . . . . ?
B11 B10 B12 B9 -138.2(3) . . . . ?
B4 B10 B12 B11 101.3(3) . . . . ?
B5 B10 B12 B11 37.4(2) . . . . ?
B9 B10 B12 B11 138.2(3) . . . . ?
C2 B8 B12 B10 61.7(3) . . . . ?
B7 B8 B12 B10 99.8(3) . . . . ?
B9 B8 B12 B10 -38.3(3) . . . . ?
B3 B8 B12 B10 -2.5(4) . . . . ?
C2 B8 B12 B7 -38.1(2) . . . . ?
B9 B8 B12 B7 -138.0(3) . . . . ?
B3 B8 B12 B7 -102.2(3) . . . . ?
C2 B8 B12 B9 100.0(3) . . . . ?
B7 B8 B12 B9 138.0(3) . . . . ?
B3 B8 B12 B9 35.8(3) . . . . ?
C2 B8 B12 B11 -1.5(3) . . . . ?
B7 B8 B12 B11 36.6(3) . . . . ?
B9 B8 B12 B11 -101.5(3) . . . . ?
B3 B8 B12 B11 -65.7(3) . . . . ?
C2 B7 B12 B10 -62.8(3) . . . . ?
B8 B7 B12 B10 -100.6(3) . . . . ?
B11 B7 B12 B10 37.8(3) . . . . ?
B6 B7 B12 B10 0.6(3) . . . . ?
C2 B7 B12 B8 37.8(2) . . . . ?
B11 B7 B12 B8 138.5(3) . . . . ?
B6 B7 B12 B8 101.2(3) . . . . ?
C2 B7 B12 B9 0.4(4) . . . . ?
B8 B7 B12 B9 -37.4(3) . . . . ?
B11 B7 B12 B9 101.1(3) . . . . ?
B6 B7 B12 B9 63.8(3) . . . . ?
C2 B7 B12 B11 -100.7(3) . . . . ?
B8 B7 B12 B11 -138.5(3) . . . . ?
B6 B7 B12 B11 -37.3(2) . . . . ?
B4 B9 B12 B10 37.1(3) . . . . ?
B8 B9 B12 B10 137.0(3) . . . . ?
B3 B9 B12 B10 101.4(3) . . . . ?
B4 B9 B12 B8 -99.9(3) . . . . ?
B10 B9 B12 B8 -137.0(3) . . . . ?
B3 B9 B12 B8 -35.6(3) . . . . ?
B4 B9 B12 B7 -62.8(3) . . . . ?
B10 B9 B12 B7 -99.9(3) . . . . ?
B8 B9 B12 B7 37.1(3) . . . . ?
B3 B9 B12 B7 1.5(4) . . . . ?
B4 B9 B12 B11 -0.3(4) . . . . ?
B10 B9 B12 B11 -37.4(3) . . . . ?
B8 B9 B12 B11 99.6(3) . . . . ?
B3 B9 B12 B11 63.9(3) . . . . ?
B7 B11 B12 B10 -137.4(3) . . . . ?
B6 B11 B12 B10 -100.2(3) . . . . ?
B5 B11 B12 B10 -36.7(2) . . . . ?
B7 B11 B12 B8 -36.6(3) . . . . ?
B6 B11 B12 B8 0.5(4) . . . . ?
B5 B11 B12 B8 64.1(3) . . . . ?
B10 B11 B12 B8 100.7(3) . . . . ?
B6 B11 B12 B7 37.2(2) . . . . ?
B5 B11 B12 B7 100.7(3) . . . . ?
B10 B11 B12 B7 137.4(3) . . . . ?
B7 B11 B12 B9 -99.9(3) . . . . ?
B6 B11 B12 B9 -62.7(3) . . . . ?
B5 B11 B12 B9 0.8(4) . . . . ?
B10 B11 B12 B9 37.5(3) . . . . ?
B9 B4 C1 C3 149.9(2) . . . . ?
B10 B4 C1 C3 -146.4(3) . . . . ?
B5 B4 C1 C3 -107.6(3) . . . . ?
B3 B4 C1 C3 109.8(3) . . . . ?
B9 B4 C1 C2 0.4(3) . . . . ?
B10 B4 C1 C2 64.0(3) . . . . ?
B5 B4 C1 C2 102.8(2) . . . . ?
B3 B4 C1 C2 -39.8(2) . . . . ?
B9 B4 C1 B5 -102.5(3) . . . . ?
B10 B4 C1 B5 -38.8(2) . . . . ?
B3 B4 C1 B5 -142.6(2) . . . . ?
B9 B4 C1 B6 -65.4(3) . . . . ?
B10 B4 C1 B6 -1.7(3) . . . . ?
B5 B4 C1 B6 37.1(2) . . . . ?
B3 B4 C1 B6 -105.5(3) . . . . ?
B9 B4 C1 B3 40.1(2) . . . . ?
B10 B4 C1 B3 103.8(3) . . . . ?
B5 B4 C1 B3 142.6(2) . . . . ?
B10 B5 C1 C3 150.2(3) . . . . ?
B4 B5 C1 C3 111.6(3) . . . . ?
B11 B5 C1 C3 -146.7(3) . . . . ?
B6 B5 C1 C3 -107.4(3) . . . . ?
B10 B5 C1 C2 -63.6(3) . . . . ?
B4 B5 C1 C2 -102.2(2) . . . . ?
B11 B5 C1 C2 -0.5(3) . . . . ?
B6 B5 C1 C2 38.8(2) . . . . ?
B10 B5 C1 B4 38.7(2) . . . . ?
B11 B5 C1 B4 101.7(3) . . . . ?
B6 B5 C1 B4 141.0(3) . . . . ?
B10 B5 C1 B6 -102.3(3) . . . . ?
B4 B5 C1 B6 -141.0(3) . . . . ?
B11 B5 C1 B6 -39.3(2) . . . . ?
B10 B5 C1 B3 2.7(3) . . . . ?
B4 B5 C1 B3 -35.9(2) . . . . ?
B11 B5 C1 B3 65.8(3) . . . . ?
B6 B5 C1 B3 105.1(3) . . . . ?
C2 B6 C1 C3 -113.7(3) . . . . ?
B11 B6 C1 C3 147.9(3) . . . . ?
B7 B6 C1 C3 -149.9(3) . . . . ?
B5 B6 C1 C3 108.7(3) . . . . ?
B11 B6 C1 C2 -98.3(3) . . . . ?
B7 B6 C1 C2 -36.2(2) . . . . ?
B5 B6 C1 C2 -137.6(3) . . . . ?
C2 B6 C1 B4 100.3(2) . . . . ?
B11 B6 C1 B4 2.0(3) . . . . ?
B7 B6 C1 B4 64.2(3) . . . . ?
B5 B6 C1 B4 -37.3(3) . . . . ?
C2 B6 C1 B5 137.6(3) . . . . ?
B11 B6 C1 B5 39.3(2) . . . . ?
B7 B6 C1 B5 101.4(3) . . . . ?
C2 B6 C1 B3 32.1(2) . . . . ?
B11 B6 C1 B3 -66.2(3) . . . . ?
B7 B6 C1 B3 -4.1(3) . . . . ?
B5 B6 C1 B3 -105.5(3) . . . . ?
C12 B3 C1 C3 3.2(4) . . . . ?
C2 B3 C1 C3 112.8(3) . . . . ?
B8 B3 C1 C3 149.1(3) . . . . ?
B9 B3 C1 C3 -149.2(3) . . . . ?
B4 B3 C1 C3 -110.8(3) . . . . ?
C12 B3 C1 C2 -109.6(3) . . . . ?
B8 B3 C1 C2 36.3(2) . . . . ?
B9 B3 C1 C2 98.0(2) . . . . ?
B4 B3 C1 C2 136.4(2) . . . . ?
C12 B3 C1 B4 113.9(3) . . . . ?
C2 B3 C1 B4 -136.4(2) . . . . ?
B8 B3 C1 B4 -100.2(2) . . . . ?
B9 B3 C1 B4 -38.5(2) . . . . ?
C12 B3 C1 B5 150.0(3) . . . . ?
C2 B3 C1 B5 -100.4(2) . . . . ?
B8 B3 C1 B5 -64.1(3) . . . . ?
B9 B3 C1 B5 -2.4(3) . . . . ?
B4 B3 C1 B5 36.1(2) . . . . ?
C12 B3 C1 B6 -141.6(3) . . . . ?
C2 B3 C1 B6 -32.0(2) . . . . ?
B8 B3 C1 B6 4.3(3) . . . . ?
B9 B3 C1 B6 66.0(3) . . . . ?
B4 B3 C1 B6 104.4(2) . . . . ?
B7 B8 C2 C8 110.6(3) . . . . ?
B12 B8 C2 C8 149.5(3) . . . . ?
B9 B8 C2 C8 -147.3(2) . . . . ?
B3 B8 C2 C8 -107.1(3) . . . . ?
B7 B8 C2 C1 -102.6(3) . . . . ?
B12 B8 C2 C1 -63.8(3) . . . . ?
B9 B8 C2 C1 -0.6(3) . . . . ?
B3 B8 C2 C1 39.7(2) . . . . ?
B12 B8 C2 B7 38.9(2) . . . . ?
B9 B8 C2 B7 102.0(3) . . . . ?
B3 B8 C2 B7 142.3(3) . . . . ?
B7 B8 C2 B6 -36.8(3) . . . . ?
B12 B8 C2 B6 2.0(3) . . . . ?
B9 B8 C2 B6 65.2(3) . . . . ?
B3 B8 C2 B6 105.5(2) . . . . ?
B7 B8 C2 B3 -142.3(3) . . . . ?
B12 B8 C2 B3 -103.4(3) . . . . ?
B9 B8 C2 B3 -40.3(2) . . . . ?
C3 C1 C2 C8 -4.3(4) . . . . ?
B4 C1 C2 C8 144.5(3) . . . . ?
B5 C1 C2 C8 -148.7(3) . . . . ?
B6 C1 C2 C8 -109.5(3) . . . . ?
B3 C1 C2 C8 104.3(3) . . . . ?
C3 C1 C2 B8 -148.7(3) . . . . ?
B4 C1 C2 B8 0.2(3) . . . . ?
B5 C1 C2 B8 66.9(3) . . . . ?
B6 C1 C2 B8 106.2(3) . . . . ?
B3 C1 C2 B8 -40.1(2) . . . . ?
C3 C1 C2 B7 144.4(3) . . . . ?
B4 C1 C2 B7 -66.8(3) . . . . ?
B5 C1 C2 B7 0.0(3) . . . . ?
B6 C1 C2 B7 39.2(2) . . . . ?
B3 C1 C2 B7 -107.0(3) . . . . ?
C3 C1 C2 B6 105.2(3) . . . . ?
B4 C1 C2 B6 -106.0(2) . . . . ?
B5 C1 C2 B6 -39.2(2) . . . . ?
B3 C1 C2 B6 -146.2(2) . . . . ?
C3 C1 C2 B3 -108.6(3) . . . . ?
B4 C1 C2 B3 40.2(2) . . . . ?
B5 C1 C2 B3 107.0(2) . . . . ?
B6 C1 C2 B3 146.2(2) . . . . ?
B8 B7 C2 C8 -107.4(3) . . . . ?
B11 B7 C2 C8 150.6(3) . . . . ?
B6 B7 C2 C8 111.3(3) . . . . ?
B12 B7 C2 C8 -145.8(3) . . . . ?
B11 B7 C2 B8 -102.1(3) . . . . ?
B6 B7 C2 B8 -141.3(3) . . . . ?
B12 B7 C2 B8 -38.5(3) . . . . ?
B8 B7 C2 C1 102.6(3) . . . . ?
B11 B7 C2 C1 0.5(3) . . . . ?
B6 B7 C2 C1 -38.8(2) . . . . ?
B12 B7 C2 C1 64.1(3) . . . . ?
B8 B7 C2 B6 141.3(3) . . . . ?
B11 B7 C2 B6 39.3(3) . . . . ?
B12 B7 C2 B6 102.9(3) . . . . ?
B8 B7 C2 B3 36.2(3) . . . . ?
B11 B7 C2 B3 -65.8(3) . . . . ?
B6 B7 C2 B3 -105.1(3) . . . . ?
B12 B7 C2 B3 -2.3(3) . . . . ?
C1 B6 C2 C8 113.3(3) . . . . ?
B11 B6 C2 C8 -147.9(3) . . . . ?
B7 B6 C2 C8 -109.1(3) . . . . ?
B5 B6 C2 C8 149.7(3) . . . . ?
C1 B6 C2 B8 -100.5(3) . . . . ?
B11 B6 C2 B8 -1.7(3) . . . . ?
B7 B6 C2 B8 37.1(3) . . . . ?
B5 B6 C2 B8 -64.1(3) . . . . ?
B11 B6 C2 C1 98.8(2) . . . . ?
B7 B6 C2 C1 137.6(3) . . . . ?
B5 B6 C2 C1 36.4(2) . . . . ?
C1 B6 C2 B7 -137.6(3) . . . . ?
B11 B6 C2 B7 -38.7(2) . . . . ?
B5 B6 C2 B7 -101.2(3) . . . . ?
C1 B6 C2 B3 -32.1(2) . . . . ?
B11 B6 C2 B3 66.7(3) . . . . ?
B7 B6 C2 B3 105.4(3) . . . . ?
B5 B6 C2 B3 4.3(3) . . . . ?
C12 B3 C2 C8 -6.6(4) . . . . ?
C1 B3 C2 C8 -115.0(3) . . . . ?
B8 B3 C2 C8 108.3(3) . . . . ?
B9 B3 C2 C8 147.8(3) . . . . ?
B4 B3 C2 C8 -151.6(3) . . . . ?
C12 B3 C2 B8 -114.9(3) . . . . ?
C1 B3 C2 B8 136.7(2) . . . . ?
B9 B3 C2 B8 39.5(2) . . . . ?
B4 B3 C2 B8 100.1(3) . . . . ?
C12 B3 C2 C1 108.3(3) . . . . ?
B8 B3 C2 C1 -136.7(2) . . . . ?
B9 B3 C2 C1 -97.3(2) . . . . ?
B4 B3 C2 C1 -36.6(2) . . . . ?
C12 B3 C2 B7 -151.3(3) . . . . ?
C1 B3 C2 B7 100.3(3) . . . . ?
B8 B3 C2 B7 -36.4(3) . . . . ?
B9 B3 C2 B7 3.1(3) . . . . ?
B4 B3 C2 B7 63.7(3) . . . . ?
C12 B3 C2 B6 140.3(3) . . . . ?
C1 B3 C2 B6 32.0(2) . . . . ?
B8 B3 C2 B6 -104.7(3) . . . . ?
B9 B3 C2 B6 -65.2(3) . . . . ?
B4 B3 C2 B6 -4.6(3) . . . . ?
C7 N1 C3 C4 -0.2(5) . . . . ?
C7 N1 C3 C1 -179.6(3) . . . . ?
C2 C1 C3 N1 -5.4(4) . . . . ?
B4 C1 C3 N1 -151.1(3) . . . . ?
B5 C1 C3 N1 136.4(3) . . . . ?
B6 C1 C3 N1 65.6(3) . . . . ?
B3 C1 C3 N1 -78.1(3) . . . . ?
C2 C1 C3 C4 175.1(3) . . . . ?
B4 C1 C3 C4 29.5(4) . . . . ?
B5 C1 C3 C4 -43.1(4) . . . . ?
B6 C1 C3 C4 -113.8(3) . . . . ?
B3 C1 C3 C4 102.5(3) . . . . ?
N1 C3 C4 C5 -0.2(5) . . . . ?
C1 C3 C4 C5 179.2(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C3 N1 C7 C6 0.1(6) . . . . ?
C5 C6 C7 N1 0.4(7) . . . . ?
B8 C2 C8 C9 -127.9(3) . . . . ?
C1 C2 C8 C9 90.1(3) . . . . ?
B7 C2 C8 C9 -55.8(4) . . . . ?
B6 C2 C8 C9 17.0(4) . . . . ?
B3 C2 C8 C9 161.5(3) . . . . ?
C2 C8 C9 C10 179.5(3) . . . . ?
C8 C9 C10 C11 -173.5(4) . . . . ?
C2 B3 C12 C17 -116.8(3) . . . . ?
C1 B3 C12 C17 -48.6(4) . . . . ?
B8 B3 C12 C17 173.6(3) . . . . ?
B9 B3 C12 C17 96.0(4) . . . . ?
B4 B3 C12 C17 20.6(5) . . . . ?
C2 B3 C12 C13 64.9(4) . . . . ?
C1 B3 C12 C13 133.0(3) . . . . ?
B8 B3 C12 C13 -4.8(5) . . . . ?
B9 B3 C12 C13 -82.4(4) . . . . ?
B4 B3 C12 C13 -157.8(3) . . . . ?
C17 C12 C13 C14 1.1(5) . . . . ?
B3 C12 C13 C14 179.6(3) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C12 C13 C14 C18 -179.8(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C18 C14 C15 C16 178.6(3) . . . . ?
C13 C14 C15 C19 179.3(3) . . . . ?
C18 C14 C15 C19 -1.5(5) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C19 C15 C16 C17 -178.8(3) . . . . ?
C15 C16 C17 C12 -0.5(5) . . . . ?
C13 C12 C17 C16 -0.6(5) . . . . ?
B3 C12 C17 C16 -179.1(3) . . . . ?
