# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2172383'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H21 B11'
_chemical_formula_sum            'C15 H21 B11'
_chemical_formula_weight         320.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.73580(10)
_cell_length_b                   11.9489(2)
_cell_length_c                   11.5149(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.165(2)
_cell_angle_gamma                90
_cell_volume                     902.42(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9209
_cell_measurement_theta_min      3.9680
_cell_measurement_theta_max      77.1890

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    0.403
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14895
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.943
_diffrn_reflns_theta_max         77.753
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3832
_reflns_number_gt                3650
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²+0.0356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1657 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3832
_refine_ls_number_parameters     246
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.2770(4) 0.51195(19) 0.3619(2) 0.0251(5) Uani 1 1 d . . . . .
C1_1 C 0.4317(3) 0.48230(18) 0.4815(2) 0.0286(5) Uani 1 1 d . . . . .
C2_1 C 0.6124(4) 0.4216(2) 0.5110(2) 0.0339(5) Uani 1 1 d . . . . .
H2_1 H 0.663571 0.385504 0.450306 0.041 Uiso 1 1 calc R U . . .
C3_1 C 0.7183(4) 0.4139(2) 0.6301(2) 0.0409(6) Uani 1 1 d . . . . .
H3_1 H 0.842097 0.372750 0.650055 0.049 Uiso 1 1 calc R U . . .
C4_1 C 0.6448(5) 0.4657(2) 0.7192(2) 0.0438(6) Uani 1 1 d . . . . .
H4_1 H 0.718689 0.459680 0.799722 0.053 Uiso 1 1 calc R U . . .
C5_1 C 0.4635(5) 0.5266(2) 0.6923(2) 0.0390(6) Uani 1 1 d . . . . .
H5_1 H 0.412243 0.561433 0.753670 0.047 Uiso 1 1 calc R U . . .
C6_1 C 0.3600(4) 0.53525(18) 0.5742(2) 0.0304(5) Uani 1 1 d . . . . .
C7_1 C 0.1721(4) 0.60075(19) 0.5249(2) 0.0307(5) Uani 1 1 d . . . . .
C8_1 C 0.0608(4) 0.6635(2) 0.5873(2) 0.0387(5) Uani 1 1 d . . . . .
H8_1 H 0.096776 0.665292 0.672022 0.046 Uiso 1 1 calc R U . . .
C9_1 C -0.1060(4) 0.7246(2) 0.5245(3) 0.0407(6) Uani 1 1 d . . . . .
H9_1 H -0.184902 0.767564 0.566859 0.049 Uiso 1 1 calc R U . . .
C10_1 C -0.1575(4) 0.7234(2) 0.4013(2) 0.0361(5) Uani 1 1 d . . . . .
H10_1 H -0.268724 0.767109 0.359465 0.043 Uiso 1 1 calc R U . . .
C11_1 C -0.0457(3) 0.6576(2) 0.3379(2) 0.0315(5) Uani 1 1 d . . . . .
H11_1 H -0.083375 0.655979 0.253285 0.038 Uiso 1 1 calc R U . . .
C12_1 C 0.1198(3) 0.59477(18) 0.3981(2) 0.0270(4) Uani 1 1 d . . . . .
C1_2 C 0.2790(3) 0.46002(18) 0.23449(18) 0.0238(4) Uani 1 1 d . . . . .
C2_2 C 0.3287(3) 0.54127(19) 0.12700(19) 0.0272(4) Uani 1 1 d . . . . .
C3_2 C 0.3679(4) 0.6640(2) 0.1564(2) 0.0365(5) Uani 1 1 d . . . . .
H3A_2 H 0.440036 0.697391 0.100004 0.055 Uiso 1 1 calc R U . . .
H3B_2 H 0.451273 0.671421 0.237692 0.055 Uiso 1 1 calc R U . . .
H3C_2 H 0.237637 0.702713 0.150461 0.055 Uiso 1 1 calc R U . . .
B4_2 B 0.1098(4) 0.3568(2) 0.1735(2) 0.0263(5) Uani 1 1 d . . . . .
H4_2 H -0.005881 0.320462 0.218831 0.040(8) Uiso 1 1 calc R . . . .
B5_2 B 0.3741(4) 0.3273(2) 0.2241(2) 0.0261(5) Uani 1 1 d . . . . .
H5_2 H 0.431383 0.271072 0.302412 0.033(7) Uiso 1 1 calc R . . . .
B6_2 B 0.5132(3) 0.4468(2) 0.1975(2) 0.0271(5) Uani 1 1 d . . . . .
H6_2 H 0.661854 0.470762 0.258204 0.041(8) Uiso 1 1 calc R . . . .
B7_2 B 0.4625(4) 0.4697(2) 0.0410(2) 0.0319(5) Uani 1 1 d . . . . .
H7_2 H 0.578893 0.508616 -0.002129 0.046(9) Uiso 1 1 calc R . . . .
B8_2 B 0.4898(4) 0.3314(2) 0.1000(2) 0.0301(5) Uani 1 1 d . . . . .
H8_2 H 0.624245 0.277785 0.095400 0.048(9) Uiso 1 1 calc R . . . .
B9_2 B 0.2397(4) 0.2743(2) 0.0841(2) 0.0306(5) Uani 1 1 d . . . . .
H9_2 H 0.208837 0.182769 0.068932 0.046(9) Uiso 1 1 calc R . . . .
B10_2 B 0.0591(4) 0.3782(2) 0.0161(2) 0.0283(5) Uani 1 1 d . . . . .
H10_2 H -0.090917 0.355234 -0.043764 0.037(8) Uiso 1 1 calc R . . . .
B11_2 B 0.1976(4) 0.4985(2) -0.0113(2) 0.0292(5) Uani 1 1 d . . . . .
H11_2 H 0.140647 0.556047 -0.088540 0.061(11) Uiso 1 1 calc R . . . .
B12_2 B 0.2939(4) 0.3621(2) -0.0292(2) 0.0316(5) Uani 1 1 d . . . . .
H12_2 H 0.299012 0.328269 -0.119211 0.055(10) Uiso 1 1 calc R . . . .
B3_2 B 0.0835(4) 0.4935(2) 0.1128(2) 0.0254(5) Uani 1 1 d . . . . .
H3_2 H -0.049422 0.548058 0.117943 0.056(10) Uiso 1 1 calc R . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C1_1 1.567(3) . ?
B1_1 C12_1 1.574(3) . ?
B1_1 C1_2 1.595(3) . ?
C1_1 C2_1 1.391(3) . ?
C1_1 C6_1 1.417(3) . ?
C2_1 C3_1 1.398(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.383(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.395(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.383(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.487(3) . ?
C7_1 C8_1 1.374(3) . ?
C7_1 C12_1 1.423(3) . ?
C8_1 C9_1 1.396(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.381(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.402(3) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.391(3) . ?
C11_1 H11_1 0.9500 . ?
C1_2 C2_2 1.666(3) . ?
C1_2 B4_2 1.717(3) . ?
C1_2 B5_2 1.725(3) . ?
C1_2 B6_2 1.732(3) . ?
C1_2 B3_2 1.737(3) . ?
C2_2 C3_2 1.515(3) . ?
C2_2 B7_2 1.713(3) . ?
C2_2 B11_2 1.714(3) . ?
C2_2 B3_2 1.719(3) . ?
C2_2 B6_2 1.737(3) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
B4_2 B3_2 1.770(4) . ?
B4_2 B5_2 1.778(3) . ?
B4_2 B10_2 1.785(4) . ?
B4_2 B9_2 1.790(4) . ?
B4_2 H4_2 1.1200 . ?
B5_2 B6_2 1.773(3) . ?
B5_2 B9_2 1.775(4) . ?
B5_2 B8_2 1.777(3) . ?
B5_2 H5_2 1.1200 . ?
B6_2 B8_2 1.763(4) . ?
B6_2 B7_2 1.778(4) . ?
B6_2 H6_2 1.1200 . ?
B7_2 B8_2 1.781(4) . ?
B7_2 B11_2 1.782(4) . ?
B7_2 B12_2 1.782(4) . ?
B7_2 H7_2 1.1200 . ?
B8_2 B9_2 1.787(4) . ?
B8_2 B12_2 1.788(4) . ?
B8_2 H8_2 1.1200 . ?
B9_2 B12_2 1.776(4) . ?
B9_2 B10_2 1.789(4) . ?
B9_2 H9_2 1.1200 . ?
B10_2 B3_2 1.755(4) . ?
B10_2 B11_2 1.780(4) . ?
B10_2 B12_2 1.785(3) . ?
B10_2 H10_2 1.1200 . ?
B11_2 B3_2 1.771(3) . ?
B11_2 B12_2 1.784(4) . ?
B11_2 H11_2 1.1200 . ?
B12_2 H12_2 1.1200 . ?
B3_2 H3_2 1.1200 . ?

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
C1_1 B1_1 C12_1 105.16(18) . . ?
C1_1 B1_1 C1_2 125.28(19) . . ?
C12_1 B1_1 C1_2 129.45(19) . . ?
C2_1 C1_1 C6_1 118.6(2) . . ?
C2_1 C1_1 B1_1 134.6(2) . . ?
C6_1 C1_1 B1_1 106.82(19) . . ?
C1_1 C2_1 C3_1 119.8(2) . . ?
C1_1 C2_1 H2_1 120.1 . . ?
C3_1 C2_1 H2_1 120.1 . . ?
C4_1 C3_1 C2_1 120.6(2) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C3_1 C4_1 C5_1 120.8(2) . . ?
C3_1 C4_1 H4_1 119.6 . . ?
C5_1 C4_1 H4_1 119.6 . . ?
C6_1 C5_1 C4_1 118.5(2) . . ?
C6_1 C5_1 H5_1 120.8 . . ?
C4_1 C5_1 H5_1 120.8 . . ?
C5_1 C6_1 C1_1 121.7(2) . . ?
C5_1 C6_1 C7_1 127.6(2) . . ?
C1_1 C6_1 C7_1 110.69(19) . . ?
C8_1 C7_1 C12_1 121.8(2) . . ?
C8_1 C7_1 C6_1 127.3(2) . . ?
C12_1 C7_1 C6_1 110.87(19) . . ?
C7_1 C8_1 C9_1 119.0(2) . . ?
C7_1 C8_1 H8_1 120.5 . . ?
C9_1 C8_1 H8_1 120.5 . . ?
C10_1 C9_1 C8_1 120.7(2) . . ?
C10_1 C9_1 H9_1 119.6 . . ?
C8_1 C9_1 H9_1 119.6 . . ?
C9_1 C10_1 C11_1 120.1(2) . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C12_1 C11_1 C10_1 120.5(2) . . ?
C12_1 C11_1 H11_1 119.7 . . ?
C10_1 C11_1 H11_1 119.7 . . ?
C11_1 C12_1 C7_1 117.8(2) . . ?
C11_1 C12_1 B1_1 135.9(2) . . ?
C7_1 C12_1 B1_1 106.22(19) . . ?
B1_1 C1_2 C2_2 120.09(17) . . ?
B1_1 C1_2 B4_2 120.81(17) . . ?
C2_2 C1_2 B4_2 109.97(16) . . ?
B1_1 C1_2 B5_2 120.16(17) . . ?
C2_2 C1_2 B5_2 110.09(15) . . ?
B4_2 C1_2 B5_2 62.19(13) . . ?
B1_1 C1_2 B6_2 117.38(17) . . ?
C2_2 C1_2 B6_2 61.44(13) . . ?
B4_2 C1_2 B6_2 112.99(16) . . ?
B5_2 C1_2 B6_2 61.69(14) . . ?
B1_1 C1_2 B3_2 119.27(17) . . ?
C2_2 C1_2 B3_2 60.65(12) . . ?
B4_2 C1_2 B3_2 61.64(13) . . ?
B5_2 C1_2 B3_2 112.40(16) . . ?
B6_2 C1_2 B3_2 112.82(16) . . ?
C3_2 C2_2 C1_2 116.92(18) . . ?
C3_2 C2_2 B7_2 121.66(19) . . ?
C1_2 C2_2 B7_2 111.10(17) . . ?
C3_2 C2_2 B11_2 121.52(19) . . ?
C1_2 C2_2 B11_2 111.64(17) . . ?
B7_2 C2_2 B11_2 62.68(14) . . ?
C3_2 C2_2 B3_2 117.22(19) . . ?
C1_2 C2_2 B3_2 61.72(13) . . ?
B7_2 C2_2 B3_2 113.56(17) . . ?
B11_2 C2_2 B3_2 62.11(14) . . ?
C3_2 C2_2 B6_2 117.05(18) . . ?
C1_2 C2_2 B6_2 61.16(12) . . ?
B7_2 C2_2 B6_2 62.03(14) . . ?
B11_2 C2_2 B6_2 113.77(17) . . ?
B3_2 C2_2 B6_2 113.48(17) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 B4_2 B3_2 59.74(13) . . ?
C1_2 B4_2 B5_2 59.13(13) . . ?
B3_2 B4_2 B5_2 108.39(16) . . ?
C1_2 B4_2 B10_2 105.55(16) . . ?
B3_2 B4_2 B10_2 59.17(14) . . ?
B5_2 B4_2 B10_2 107.90(16) . . ?
C1_2 B4_2 B9_2 105.37(16) . . ?
B3_2 B4_2 B9_2 107.41(17) . . ?
B5_2 B4_2 B9_2 59.69(14) . . ?
B10_2 B4_2 B9_2 60.07(14) . . ?
C1_2 B4_2 H4_2 123.7 . . ?
B3_2 B4_2 H4_2 121.6 . . ?
B5_2 B4_2 H4_2 121.4 . . ?
B10_2 B4_2 H4_2 122.5 . . ?
B9_2 B4_2 H4_2 122.6 . . ?
C1_2 B5_2 B6_2 59.35(13) . . ?
C1_2 B5_2 B9_2 105.65(16) . . ?
B6_2 B5_2 B9_2 108.09(17) . . ?
C1_2 B5_2 B8_2 105.57(16) . . ?
B6_2 B5_2 B8_2 59.57(14) . . ?
B9_2 B5_2 B8_2 60.41(14) . . ?
C1_2 B5_2 B4_2 58.68(13) . . ?
B6_2 B5_2 B4_2 108.20(17) . . ?
B9_2 B5_2 B4_2 60.50(14) . . ?
B8_2 B5_2 B4_2 108.69(16) . . ?
C1_2 B5_2 H5_2 124.1 . . ?
B6_2 B5_2 H5_2 121.6 . . ?
B9_2 B5_2 H5_2 121.9 . . ?
B8_2 B5_2 H5_2 122.0 . . ?
B4_2 B5_2 H5_2 121.2 . . ?
C1_2 B6_2 C2_2 57.40(12) . . ?
C1_2 B6_2 B8_2 105.87(17) . . ?
C2_2 B6_2 B8_2 105.08(16) . . ?
C1_2 B6_2 B5_2 58.96(13) . . ?
C2_2 B6_2 B5_2 104.74(16) . . ?
B8_2 B6_2 B5_2 60.34(14) . . ?
C1_2 B6_2 B7_2 105.08(16) . . ?
C2_2 B6_2 B7_2 58.31(13) . . ?
B8_2 B6_2 B7_2 60.37(15) . . ?
B5_2 B6_2 B7_2 108.17(17) . . ?
C1_2 B6_2 H6_2 123.9 . . ?
C2_2 B6_2 H6_2 124.7 . . ?
B8_2 B6_2 H6_2 122.3 . . ?
B5_2 B6_2 H6_2 122.0 . . ?
B7_2 B6_2 H6_2 122.1 . . ?
C2_2 B7_2 B6_2 59.65(13) . . ?
C2_2 B7_2 B8_2 105.37(16) . . ?
B6_2 B7_2 B8_2 59.42(15) . . ?
C2_2 B7_2 B11_2 58.69(14) . . ?
B6_2 B7_2 B11_2 108.57(17) . . ?
B8_2 B7_2 B11_2 108.48(18) . . ?
C2_2 B7_2 B12_2 104.93(17) . . ?
B6_2 B7_2 B12_2 107.73(18) . . ?
B8_2 B7_2 B12_2 60.22(15) . . ?
B11_2 B7_2 B12_2 60.06(15) . . ?
C2_2 B7_2 H7_2 124.2 . . ?
B6_2 B7_2 H7_2 121.4 . . ?
B8_2 B7_2 H7_2 122.2 . . ?
B11_2 B7_2 H7_2 121.2 . . ?
B12_2 B7_2 H7_2 122.5 . . ?
B6_2 B8_2 B5_2 60.10(13) . . ?
B6_2 B8_2 B7_2 60.21(15) . . ?
B5_2 B8_2 B7_2 107.85(17) . . ?
B6_2 B8_2 B9_2 107.98(17) . . ?
B5_2 B8_2 B9_2 59.74(14) . . ?
B7_2 B8_2 B9_2 107.57(17) . . ?
B6_2 B8_2 B12_2 108.13(18) . . ?
B5_2 B8_2 B12_2 107.42(17) . . ?
B7_2 B8_2 B12_2 59.93(15) . . ?
B9_2 B8_2 B12_2 59.57(15) . . ?
B6_2 B8_2 H8_2 121.4 . . ?
B5_2 B8_2 H8_2 122.0 . . ?
B7_2 B8_2 H8_2 121.8 . . ?
B9_2 B8_2 H8_2 122.0 . . ?
B12_2 B8_2 H8_2 122.0 . . ?
B5_2 B9_2 B12_2 108.01(18) . . ?
B5_2 B9_2 B8_2 59.84(14) . . ?
B12_2 B9_2 B8_2 60.22(15) . . ?
B5_2 B9_2 B10_2 107.80(17) . . ?
B12_2 B9_2 B10_2 60.09(14) . . ?
B8_2 B9_2 B10_2 108.13(19) . . ?
B5_2 B9_2 B4_2 59.82(13) . . ?
B12_2 B9_2 B4_2 107.85(17) . . ?
B8_2 B9_2 B4_2 107.70(17) . . ?
B10_2 B9_2 B4_2 59.82(14) . . ?
B5_2 B9_2 H9_2 121.9 . . ?
B12_2 B9_2 H9_2 121.6 . . ?
B8_2 B9_2 H9_2 121.7 . . ?
B10_2 B9_2 H9_2 121.7 . . ?
B4_2 B9_2 H9_2 122.0 . . ?
B3_2 B10_2 B11_2 60.12(14) . . ?
B3_2 B10_2 B4_2 59.99(14) . . ?
B11_2 B10_2 B4_2 108.01(17) . . ?
B3_2 B10_2 B12_2 108.01(18) . . ?
B11_2 B10_2 B12_2 60.04(15) . . ?
B4_2 B10_2 B12_2 107.68(17) . . ?
B3_2 B10_2 B9_2 108.09(17) . . ?
B11_2 B10_2 B9_2 107.84(17) . . ?
B4_2 B10_2 B9_2 60.11(14) . . ?
B12_2 B10_2 B9_2 59.58(14) . . ?
B3_2 B10_2 H10_2 121.6 . . ?
B11_2 B10_2 H10_2 121.7 . . ?
B4_2 B10_2 H10_2 121.8 . . ?
B12_2 B10_2 H10_2 122.0 . . ?
B9_2 B10_2 H10_2 121.8 . . ?
C2_2 B11_2 B3_2 59.10(13) . . ?
C2_2 B11_2 B10_2 104.81(17) . . ?
B3_2 B11_2 B10_2 59.23(14) . . ?
C2_2 B11_2 B7_2 58.63(14) . . ?
B3_2 B11_2 B7_2 107.82(18) . . ?
B10_2 B11_2 B7_2 107.97(19) . . ?
C2_2 B11_2 B12_2 104.82(17) . . ?
B3_2 B11_2 B12_2 107.35(18) . . ?
B10_2 B11_2 B12_2 60.11(15) . . ?
B7_2 B11_2 B12_2 59.98(15) . . ?
C2_2 B11_2 H11_2 124.5 . . ?
B3_2 B11_2 H11_2 121.9 . . ?
B10_2 B11_2 H11_2 122.5 . . ?
B7_2 B11_2 H11_2 121.5 . . ?
B12_2 B11_2 H11_2 122.5 . . ?
B9_2 B12_2 B7_2 108.00(17) . . ?
B9_2 B12_2 B11_2 108.29(17) . . ?
B7_2 B12_2 B11_2 59.96(15) . . ?
B9_2 B12_2 B10_2 60.33(15) . . ?
B7_2 B12_2 B10_2 107.76(17) . . ?
B11_2 B12_2 B10_2 59.85(14) . . ?
B9_2 B12_2 B8_2 60.21(15) . . ?
B7_2 B12_2 B8_2 59.84(15) . . ?
B11_2 B12_2 B8_2 108.09(18) . . ?
B10_2 B12_2 B8_2 108.31(17) . . ?
B9_2 B12_2 H12_2 121.4 . . ?
B7_2 B12_2 H12_2 122.0 . . ?
B11_2 B12_2 H12_2 121.7 . . ?
B10_2 B12_2 H12_2 121.7 . . ?
B8_2 B12_2 H12_2 121.6 . . ?
C2_2 B3_2 C1_2 57.63(12) . . ?
C2_2 B3_2 B10_2 105.67(17) . . ?
C1_2 B3_2 B10_2 105.99(17) . . ?
C2_2 B3_2 B4_2 105.13(16) . . ?
C1_2 B3_2 B4_2 58.62(13) . . ?
B10_2 B3_2 B4_2 60.84(15) . . ?
C2_2 B3_2 B11_2 58.79(13) . . ?
C1_2 B3_2 B11_2 105.69(16) . . ?
B10_2 B3_2 B11_2 60.65(15) . . ?
B4_2 B3_2 B11_2 109.09(17) . . ?
C2_2 B3_2 H3_2 124.3 . . ?
C1_2 B3_2 H3_2 124.0 . . ?
B10_2 B3_2 H3_2 122.0 . . ?
B4_2 B3_2 H3_2 121.7 . . ?
B11_2 B3_2 H3_2 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12_1 B1_1 C1_1 C2_1 -174.2(2) . . . . ?
C1_2 B1_1 C1_1 C2_1 9.3(4) . . . . ?
C12_1 B1_1 C1_1 C6_1 4.0(2) . . . . ?
C1_2 B1_1 C1_1 C6_1 -172.51(19) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.1(3) . . . . ?
B1_1 C1_1 C2_1 C3_1 178.2(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.3(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.8(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.2(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 -176.2(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 -0.9(3) . . . . ?
B1_1 C1_1 C6_1 C5_1 -179.4(2) . . . . ?
C2_1 C1_1 C6_1 C7_1 176.9(2) . . . . ?
B1_1 C1_1 C6_1 C7_1 -1.6(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 -1.8(4) . . . . ?
C1_1 C6_1 C7_1 C8_1 -179.5(2) . . . . ?
C5_1 C6_1 C7_1 C12_1 176.0(2) . . . . ?
C1_1 C6_1 C7_1 C12_1 -1.7(3) . . . . ?
C12_1 C7_1 C8_1 C9_1 -1.2(4) . . . . ?
C6_1 C7_1 C8_1 C9_1 176.4(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.8(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 1.9(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1.2(4) . . . . ?
C10_1 C11_1 C12_1 C7_1 -0.7(3) . . . . ?
C10_1 C11_1 C12_1 B1_1 179.0(2) . . . . ?
C8_1 C7_1 C12_1 C11_1 1.9(3) . . . . ?
C6_1 C7_1 C12_1 C11_1 -176.06(19) . . . . ?
C8_1 C7_1 C12_1 B1_1 -177.9(2) . . . . ?
C6_1 C7_1 C12_1 B1_1 4.2(2) . . . . ?
C1_1 B1_1 C12_1 C11_1 175.4(2) . . . . ?
C1_2 B1_1 C12_1 C11_1 -8.3(4) . . . . ?
C1_1 B1_1 C12_1 C7_1 -5.0(2) . . . . ?
C1_2 B1_1 C12_1 C7_1 171.3(2) . . . . ?
C1_1 B1_1 C1_2 C2_2 -114.2(2) . . . . ?
C12_1 B1_1 C1_2 C2_2 70.2(3) . . . . ?
C1_1 B1_1 C1_2 B4_2 102.2(2) . . . . ?
C12_1 B1_1 C1_2 B4_2 -73.5(3) . . . . ?
C1_1 B1_1 C1_2 B5_2 28.5(3) . . . . ?
C12_1 B1_1 C1_2 B5_2 -147.1(2) . . . . ?
C1_1 B1_1 C1_2 B6_2 -43.0(3) . . . . ?
C12_1 B1_1 C1_2 B6_2 141.4(2) . . . . ?
C1_1 B1_1 C1_2 B3_2 174.72(19) . . . . ?
C12_1 B1_1 C1_2 B3_2 -0.9(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 -0.8(3) . . . . ?
B4_2 C1_2 C2_2 C3_2 146.40(19) . . . . ?
B5_2 C1_2 C2_2 C3_2 -146.91(19) . . . . ?
B6_2 C1_2 C2_2 C3_2 -107.6(2) . . . . ?
B3_2 C1_2 C2_2 C3_2 108.0(2) . . . . ?
B1_1 C1_2 C2_2 B7_2 145.00(19) . . . . ?
B4_2 C1_2 C2_2 B7_2 -67.8(2) . . . . ?
B5_2 C1_2 C2_2 B7_2 -1.1(2) . . . . ?
B6_2 C1_2 C2_2 B7_2 38.16(17) . . . . ?
B3_2 C1_2 C2_2 B7_2 -106.19(18) . . . . ?
B1_1 C1_2 C2_2 B11_2 -147.10(18) . . . . ?
B4_2 C1_2 C2_2 B11_2 0.1(2) . . . . ?
B5_2 C1_2 C2_2 B11_2 66.8(2) . . . . ?
B6_2 C1_2 C2_2 B11_2 106.06(19) . . . . ?
B3_2 C1_2 C2_2 B11_2 -38.29(16) . . . . ?
B1_1 C1_2 C2_2 B3_2 -108.8(2) . . . . ?
B4_2 C1_2 C2_2 B3_2 38.37(16) . . . . ?
B5_2 C1_2 C2_2 B3_2 105.06(17) . . . . ?
B6_2 C1_2 C2_2 B3_2 144.35(17) . . . . ?
B1_1 C1_2 C2_2 B6_2 106.8(2) . . . . ?
B4_2 C1_2 C2_2 B6_2 -105.98(18) . . . . ?
B5_2 C1_2 C2_2 B6_2 -39.29(15) . . . . ?
B3_2 C1_2 C2_2 B6_2 -144.35(17) . . . . ?
B1_1 C1_2 B4_2 B3_2 109.0(2) . . . . ?
C2_2 C1_2 B4_2 B3_2 -37.94(15) . . . . ?
B5_2 C1_2 B4_2 B3_2 -140.74(17) . . . . ?
B6_2 C1_2 B4_2 B3_2 -104.46(18) . . . . ?
B1_1 C1_2 B4_2 B5_2 -110.3(2) . . . . ?
C2_2 C1_2 B4_2 B5_2 102.80(17) . . . . ?
B6_2 C1_2 B4_2 B5_2 36.28(16) . . . . ?
B3_2 C1_2 B4_2 B5_2 140.74(17) . . . . ?
B1_1 C1_2 B4_2 B10_2 147.86(18) . . . . ?
C2_2 C1_2 B4_2 B10_2 1.0(2) . . . . ?
B5_2 C1_2 B4_2 B10_2 -101.85(17) . . . . ?
B6_2 C1_2 B4_2 B10_2 -65.6(2) . . . . ?
B3_2 C1_2 B4_2 B10_2 38.90(15) . . . . ?
B1_1 C1_2 B4_2 B9_2 -149.56(19) . . . . ?
C2_2 C1_2 B4_2 B9_2 63.5(2) . . . . ?
B5_2 C1_2 B4_2 B9_2 -39.27(16) . . . . ?
B6_2 C1_2 B4_2 B9_2 -3.0(2) . . . . ?
B3_2 C1_2 B4_2 B9_2 101.47(18) . . . . ?
B1_1 C1_2 B5_2 B6_2 -106.9(2) . . . . ?
C2_2 C1_2 B5_2 B6_2 39.17(15) . . . . ?
B4_2 C1_2 B5_2 B6_2 141.77(17) . . . . ?
B3_2 C1_2 B5_2 B6_2 104.74(18) . . . . ?
B1_1 C1_2 B5_2 B9_2 151.02(18) . . . . ?
C2_2 C1_2 B5_2 B9_2 -62.88(19) . . . . ?
B4_2 C1_2 B5_2 B9_2 39.72(16) . . . . ?
B6_2 C1_2 B5_2 B9_2 -102.06(18) . . . . ?
B3_2 C1_2 B5_2 B9_2 2.7(2) . . . . ?
B1_1 C1_2 B5_2 B8_2 -146.00(18) . . . . ?
C2_2 C1_2 B5_2 B8_2 0.1(2) . . . . ?
B4_2 C1_2 B5_2 B8_2 102.70(17) . . . . ?
B6_2 C1_2 B5_2 B8_2 -39.07(15) . . . . ?
B3_2 C1_2 B5_2 B8_2 65.7(2) . . . . ?
B1_1 C1_2 B5_2 B4_2 111.30(19) . . . . ?
C2_2 C1_2 B5_2 B4_2 -102.60(17) . . . . ?
B6_2 C1_2 B5_2 B4_2 -141.77(17) . . . . ?
B3_2 C1_2 B5_2 B4_2 -37.03(16) . . . . ?
B3_2 B4_2 B5_2 C1_2 35.17(15) . . . . ?
B10_2 B4_2 B5_2 C1_2 97.77(18) . . . . ?
B9_2 B4_2 B5_2 C1_2 135.01(17) . . . . ?
C1_2 B4_2 B5_2 B6_2 -34.08(15) . . . . ?
B3_2 B4_2 B5_2 B6_2 1.1(2) . . . . ?
B10_2 B4_2 B5_2 B6_2 63.7(2) . . . . ?
B9_2 B4_2 B5_2 B6_2 100.93(18) . . . . ?
C1_2 B4_2 B5_2 B9_2 -135.01(17) . . . . ?
B3_2 B4_2 B5_2 B9_2 -99.84(19) . . . . ?
B10_2 B4_2 B5_2 B9_2 -37.24(17) . . . . ?
C1_2 B4_2 B5_2 B8_2 -97.23(18) . . . . ?
B3_2 B4_2 B5_2 B8_2 -62.1(2) . . . . ?
B10_2 B4_2 B5_2 B8_2 0.5(2) . . . . ?
B9_2 B4_2 B5_2 B8_2 37.78(17) . . . . ?
B1_1 C1_2 B6_2 C2_2 -111.2(2) . . . . ?
B4_2 C1_2 B6_2 C2_2 101.03(18) . . . . ?
B5_2 C1_2 B6_2 C2_2 137.51(16) . . . . ?
B3_2 C1_2 B6_2 C2_2 33.45(16) . . . . ?
B1_1 C1_2 B6_2 B8_2 150.83(18) . . . . ?
C2_2 C1_2 B6_2 B8_2 -98.00(18) . . . . ?
B4_2 C1_2 B6_2 B8_2 3.0(2) . . . . ?
B5_2 C1_2 B6_2 B8_2 39.51(16) . . . . ?
B3_2 C1_2 B6_2 B8_2 -64.6(2) . . . . ?
B1_1 C1_2 B6_2 B5_2 111.3(2) . . . . ?
C2_2 C1_2 B6_2 B5_2 -137.51(16) . . . . ?
B4_2 C1_2 B6_2 B5_2 -36.48(16) . . . . ?
B3_2 C1_2 B6_2 B5_2 -104.06(18) . . . . ?
B1_1 C1_2 B6_2 B7_2 -146.27(18) . . . . ?
C2_2 C1_2 B6_2 B7_2 -35.11(16) . . . . ?
B4_2 C1_2 B6_2 B7_2 65.9(2) . . . . ?
B5_2 C1_2 B6_2 B7_2 102.40(19) . . . . ?
B3_2 C1_2 B6_2 B7_2 -1.7(2) . . . . ?
C3_2 C2_2 B6_2 C1_2 107.4(2) . . . . ?
B7_2 C2_2 B6_2 C1_2 -139.26(18) . . . . ?
B11_2 C2_2 B6_2 C1_2 -102.56(18) . . . . ?
B3_2 C2_2 B6_2 C1_2 -34.03(16) . . . . ?
C3_2 C2_2 B6_2 B8_2 -153.2(2) . . . . ?
C1_2 C2_2 B6_2 B8_2 99.43(17) . . . . ?
B7_2 C2_2 B6_2 B8_2 -39.83(16) . . . . ?
B11_2 C2_2 B6_2 B8_2 -3.1(2) . . . . ?
B3_2 C2_2 B6_2 B8_2 65.4(2) . . . . ?
C3_2 C2_2 B6_2 B5_2 144.2(2) . . . . ?
C1_2 C2_2 B6_2 B5_2 36.76(14) . . . . ?
B7_2 C2_2 B6_2 B5_2 -102.50(18) . . . . ?
B11_2 C2_2 B6_2 B5_2 -65.8(2) . . . . ?
B3_2 C2_2 B6_2 B5_2 2.7(2) . . . . ?
C3_2 C2_2 B6_2 B7_2 -113.3(2) . . . . ?
C1_2 C2_2 B6_2 B7_2 139.26(18) . . . . ?
B11_2 C2_2 B6_2 B7_2 36.70(17) . . . . ?
B3_2 C2_2 B6_2 B7_2 105.23(19) . . . . ?
B9_2 B5_2 B6_2 C1_2 97.83(17) . . . . ?
B8_2 B5_2 B6_2 C1_2 135.24(17) . . . . ?
B4_2 B5_2 B6_2 C1_2 33.81(15) . . . . ?
C1_2 B5_2 B6_2 C2_2 -36.04(14) . . . . ?
B9_2 B5_2 B6_2 C2_2 61.8(2) . . . . ?
B8_2 B5_2 B6_2 C2_2 99.19(17) . . . . ?
B4_2 B5_2 B6_2 C2_2 -2.2(2) . . . . ?
C1_2 B5_2 B6_2 B8_2 -135.24(17) . . . . ?
B9_2 B5_2 B6_2 B8_2 -37.40(16) . . . . ?
B4_2 B5_2 B6_2 B8_2 -101.43(18) . . . . ?
C1_2 B5_2 B6_2 B7_2 -97.01(18) . . . . ?
B9_2 B5_2 B6_2 B7_2 0.8(2) . . . . ?
B8_2 B5_2 B6_2 B7_2 38.22(16) . . . . ?
B4_2 B5_2 B6_2 B7_2 -63.2(2) . . . . ?
C3_2 C2_2 B7_2 B6_2 106.1(2) . . . . ?
C1_2 C2_2 B7_2 B6_2 -37.79(16) . . . . ?
B11_2 C2_2 B7_2 B6_2 -142.01(18) . . . . ?
B3_2 C2_2 B7_2 B6_2 -105.10(19) . . . . ?
C3_2 C2_2 B7_2 B8_2 145.5(2) . . . . ?
C1_2 C2_2 B7_2 B8_2 1.6(2) . . . . ?
B11_2 C2_2 B7_2 B8_2 -102.57(19) . . . . ?
B3_2 C2_2 B7_2 B8_2 -65.7(2) . . . . ?
B6_2 C2_2 B7_2 B8_2 39.43(16) . . . . ?
C3_2 C2_2 B7_2 B11_2 -111.9(2) . . . . ?
C1_2 C2_2 B7_2 B11_2 104.21(19) . . . . ?
B3_2 C2_2 B7_2 B11_2 36.90(18) . . . . ?
B6_2 C2_2 B7_2 B11_2 142.01(18) . . . . ?
C3_2 C2_2 B7_2 B12_2 -151.8(2) . . . . ?
C1_2 C2_2 B7_2 B12_2 64.3(2) . . . . ?
B11_2 C2_2 B7_2 B12_2 -39.94(17) . . . . ?
B3_2 C2_2 B7_2 B12_2 -3.0(2) . . . . ?
B6_2 C2_2 B7_2 B12_2 102.06(18) . . . . ?
C1_2 B6_2 B7_2 C2_2 34.71(15) . . . . ?
B8_2 B6_2 B7_2 C2_2 134.65(17) . . . . ?
B5_2 B6_2 B7_2 C2_2 96.44(18) . . . . ?
C1_2 B6_2 B7_2 B8_2 -99.94(18) . . . . ?
C2_2 B6_2 B7_2 B8_2 -134.65(17) . . . . ?
B5_2 B6_2 B7_2 B8_2 -38.21(16) . . . . ?
C1_2 B6_2 B7_2 B11_2 1.0(2) . . . . ?
C2_2 B6_2 B7_2 B11_2 -33.70(17) . . . . ?
B8_2 B6_2 B7_2 B11_2 100.9(2) . . . . ?
B5_2 B6_2 B7_2 B11_2 62.7(2) . . . . ?
C1_2 B6_2 B7_2 B12_2 -62.5(2) . . . . ?
C2_2 B6_2 B7_2 B12_2 -97.25(18) . . . . ?
B8_2 B6_2 B7_2 B12_2 37.39(17) . . . . ?
B5_2 B6_2 B7_2 B12_2 -0.8(2) . . . . ?
C1_2 B6_2 B8_2 B5_2 -38.85(15) . . . . ?
C2_2 B6_2 B8_2 B5_2 -98.61(16) . . . . ?
B7_2 B6_2 B8_2 B5_2 -137.44(17) . . . . ?
C1_2 B6_2 B8_2 B7_2 98.60(18) . . . . ?
C2_2 B6_2 B8_2 B7_2 38.83(15) . . . . ?
B5_2 B6_2 B8_2 B7_2 137.44(17) . . . . ?
C1_2 B6_2 B8_2 B9_2 -1.8(2) . . . . ?
C2_2 B6_2 B8_2 B9_2 -61.5(2) . . . . ?
B5_2 B6_2 B8_2 B9_2 37.08(17) . . . . ?
B7_2 B6_2 B8_2 B9_2 -100.36(19) . . . . ?
C1_2 B6_2 B8_2 B12_2 61.2(2) . . . . ?
C2_2 B6_2 B8_2 B12_2 1.5(2) . . . . ?
B5_2 B6_2 B8_2 B12_2 100.08(19) . . . . ?
B7_2 B6_2 B8_2 B12_2 -37.36(17) . . . . ?
C1_2 B5_2 B8_2 B6_2 38.97(15) . . . . ?
B9_2 B5_2 B8_2 B6_2 138.40(18) . . . . ?
B4_2 B5_2 B8_2 B6_2 100.58(18) . . . . ?
C1_2 B5_2 B8_2 B7_2 0.9(2) . . . . ?
B6_2 B5_2 B8_2 B7_2 -38.07(16) . . . . ?
B9_2 B5_2 B8_2 B7_2 100.33(19) . . . . ?
B4_2 B5_2 B8_2 B7_2 62.5(2) . . . . ?
C1_2 B5_2 B8_2 B9_2 -99.43(17) . . . . ?
B6_2 B5_2 B8_2 B9_2 -138.40(18) . . . . ?
B4_2 B5_2 B8_2 B9_2 -37.82(17) . . . . ?
C1_2 B5_2 B8_2 B12_2 -62.3(2) . . . . ?
B6_2 B5_2 B8_2 B12_2 -101.3(2) . . . . ?
B9_2 B5_2 B8_2 B12_2 37.11(17) . . . . ?
B4_2 B5_2 B8_2 B12_2 -0.7(2) . . . . ?
C2_2 B7_2 B8_2 B6_2 -39.55(16) . . . . ?
B11_2 B7_2 B8_2 B6_2 -101.10(19) . . . . ?
B12_2 B7_2 B8_2 B6_2 -138.21(17) . . . . ?
C2_2 B7_2 B8_2 B5_2 -1.5(2) . . . . ?
B6_2 B7_2 B8_2 B5_2 38.02(16) . . . . ?
B11_2 B7_2 B8_2 B5_2 -63.1(2) . . . . ?
B12_2 B7_2 B8_2 B5_2 -100.19(18) . . . . ?
C2_2 B7_2 B8_2 B9_2 61.5(2) . . . . ?
B6_2 B7_2 B8_2 B9_2 101.06(18) . . . . ?
B11_2 B7_2 B8_2 B9_2 0.0(2) . . . . ?
B12_2 B7_2 B8_2 B9_2 -37.15(16) . . . . ?
C2_2 B7_2 B8_2 B12_2 98.66(18) . . . . ?
B6_2 B7_2 B8_2 B12_2 138.21(17) . . . . ?
B11_2 B7_2 B8_2 B12_2 37.11(17) . . . . ?
C1_2 B5_2 B9_2 B12_2 61.7(2) . . . . ?
B6_2 B5_2 B9_2 B12_2 -0.5(2) . . . . ?
B8_2 B5_2 B9_2 B12_2 -37.54(17) . . . . ?
B4_2 B5_2 B9_2 B12_2 100.60(19) . . . . ?
C1_2 B5_2 B9_2 B8_2 99.29(18) . . . . ?
B6_2 B5_2 B9_2 B8_2 37.03(17) . . . . ?
B4_2 B5_2 B9_2 B8_2 138.14(18) . . . . ?
C1_2 B5_2 B9_2 B10_2 -1.7(2) . . . . ?
B6_2 B5_2 B9_2 B10_2 -64.0(2) . . . . ?
B8_2 B5_2 B9_2 B10_2 -101.0(2) . . . . ?
B4_2 B5_2 B9_2 B10_2 37.10(16) . . . . ?
C1_2 B5_2 B9_2 B4_2 -38.85(15) . . . . ?
B6_2 B5_2 B9_2 B4_2 -101.11(18) . . . . ?
B8_2 B5_2 B9_2 B4_2 -138.14(18) . . . . ?
B6_2 B8_2 B9_2 B5_2 -37.24(17) . . . . ?
B7_2 B8_2 B9_2 B5_2 -100.81(18) . . . . ?
B12_2 B8_2 B9_2 B5_2 -138.11(18) . . . . ?
B6_2 B8_2 B9_2 B12_2 100.9(2) . . . . ?
B5_2 B8_2 B9_2 B12_2 138.11(18) . . . . ?
B7_2 B8_2 B9_2 B12_2 37.31(16) . . . . ?
B6_2 B8_2 B9_2 B10_2 63.2(2) . . . . ?
B5_2 B8_2 B9_2 B10_2 100.48(18) . . . . ?
B7_2 B8_2 B9_2 B10_2 -0.3(2) . . . . ?
B12_2 B8_2 B9_2 B10_2 -37.64(17) . . . . ?
B6_2 B8_2 B9_2 B4_2 0.0(2) . . . . ?
B5_2 B8_2 B9_2 B4_2 37.27(16) . . . . ?
B7_2 B8_2 B9_2 B4_2 -63.5(2) . . . . ?
B12_2 B8_2 B9_2 B4_2 -100.84(19) . . . . ?
C1_2 B4_2 B9_2 B5_2 39.00(15) . . . . ?
B3_2 B4_2 B9_2 B5_2 101.52(18) . . . . ?
B10_2 B4_2 B9_2 B5_2 138.36(18) . . . . ?
C1_2 B4_2 B9_2 B12_2 -61.9(2) . . . . ?
B3_2 B4_2 B9_2 B12_2 0.7(2) . . . . ?
B5_2 B4_2 B9_2 B12_2 -100.86(19) . . . . ?
B10_2 B4_2 B9_2 B12_2 37.50(17) . . . . ?
C1_2 B4_2 B9_2 B8_2 1.7(2) . . . . ?
B3_2 B4_2 B9_2 B8_2 64.2(2) . . . . ?
B5_2 B4_2 B9_2 B8_2 -37.28(17) . . . . ?
B10_2 B4_2 B9_2 B8_2 101.1(2) . . . . ?
C1_2 B4_2 B9_2 B10_2 -99.35(18) . . . . ?
B3_2 B4_2 B9_2 B10_2 -36.84(16) . . . . ?
B5_2 B4_2 B9_2 B10_2 -138.36(18) . . . . ?
C1_2 B4_2 B10_2 B3_2 -39.17(15) . . . . ?
B5_2 B4_2 B10_2 B3_2 -101.15(18) . . . . ?
B9_2 B4_2 B10_2 B3_2 -138.22(18) . . . . ?
C1_2 B4_2 B10_2 B11_2 -1.6(2) . . . . ?
B3_2 B4_2 B10_2 B11_2 37.57(16) . . . . ?
B5_2 B4_2 B10_2 B11_2 -63.6(2) . . . . ?
B9_2 B4_2 B10_2 B11_2 -100.65(19) . . . . ?
C1_2 B4_2 B10_2 B12_2 61.8(2) . . . . ?
B3_2 B4_2 B10_2 B12_2 100.99(19) . . . . ?
B5_2 B4_2 B10_2 B12_2 -0.2(2) . . . . ?
B9_2 B4_2 B10_2 B12_2 -37.23(17) . . . . ?
C1_2 B4_2 B10_2 B9_2 99.05(18) . . . . ?
B3_2 B4_2 B10_2 B9_2 138.22(18) . . . . ?
B5_2 B4_2 B10_2 B9_2 37.07(17) . . . . ?
B5_2 B9_2 B10_2 B3_2 0.3(2) . . . . ?
B12_2 B9_2 B10_2 B3_2 -100.68(19) . . . . ?
B8_2 B9_2 B10_2 B3_2 -63.0(2) . . . . ?
B4_2 B9_2 B10_2 B3_2 37.37(17) . . . . ?
B5_2 B9_2 B10_2 B11_2 63.8(2) . . . . ?
B12_2 B9_2 B10_2 B11_2 -37.13(17) . . . . ?
B8_2 B9_2 B10_2 B11_2 0.6(2) . . . . ?
B4_2 B9_2 B10_2 B11_2 100.92(18) . . . . ?
B5_2 B9_2 B10_2 B4_2 -37.10(16) . . . . ?
B12_2 B9_2 B10_2 B4_2 -138.05(18) . . . . ?
B8_2 B9_2 B10_2 B4_2 -100.36(18) . . . . ?
B5_2 B9_2 B10_2 B12_2 100.95(19) . . . . ?
B8_2 B9_2 B10_2 B12_2 37.69(17) . . . . ?
B4_2 B9_2 B10_2 B12_2 138.05(18) . . . . ?
C3_2 C2_2 B11_2 B3_2 -106.4(2) . . . . ?
C1_2 C2_2 B11_2 B3_2 38.13(16) . . . . ?
B7_2 C2_2 B11_2 B3_2 141.48(19) . . . . ?
B6_2 C2_2 B11_2 B3_2 105.03(18) . . . . ?
C3_2 C2_2 B11_2 B10_2 -145.6(2) . . . . ?
C1_2 C2_2 B11_2 B10_2 -1.1(2) . . . . ?
B7_2 C2_2 B11_2 B10_2 102.28(19) . . . . ?
B3_2 C2_2 B11_2 B10_2 -39.20(16) . . . . ?
B6_2 C2_2 B11_2 B10_2 65.8(2) . . . . ?
C3_2 C2_2 B11_2 B7_2 112.1(2) . . . . ?
C1_2 C2_2 B11_2 B7_2 -103.35(19) . . . . ?
B3_2 C2_2 B11_2 B7_2 -141.48(19) . . . . ?
B6_2 C2_2 B11_2 B7_2 -36.45(18) . . . . ?
C3_2 C2_2 B11_2 B12_2 152.0(2) . . . . ?
C1_2 C2_2 B11_2 B12_2 -63.5(2) . . . . ?
B7_2 C2_2 B11_2 B12_2 39.88(16) . . . . ?
B3_2 C2_2 B11_2 B12_2 -101.60(18) . . . . ?
B6_2 C2_2 B11_2 B12_2 3.4(2) . . . . ?
B3_2 B10_2 B11_2 C2_2 39.14(16) . . . . ?
B4_2 B10_2 B11_2 C2_2 1.6(2) . . . . ?
B12_2 B10_2 B11_2 C2_2 -98.81(18) . . . . ?
B9_2 B10_2 B11_2 C2_2 -61.9(2) . . . . ?
B4_2 B10_2 B11_2 B3_2 -37.51(16) . . . . ?
B12_2 B10_2 B11_2 B3_2 -137.95(19) . . . . ?
B9_2 B10_2 B11_2 B3_2 -101.03(19) . . . . ?
B3_2 B10_2 B11_2 B7_2 100.44(19) . . . . ?
B4_2 B10_2 B11_2 B7_2 62.9(2) . . . . ?
B12_2 B10_2 B11_2 B7_2 -37.51(17) . . . . ?
B9_2 B10_2 B11_2 B7_2 -0.6(2) . . . . ?
B3_2 B10_2 B11_2 B12_2 137.95(19) . . . . ?
B4_2 B10_2 B11_2 B12_2 100.44(19) . . . . ?
B9_2 B10_2 B11_2 B12_2 36.92(16) . . . . ?
B6_2 B7_2 B11_2 C2_2 34.08(17) . . . . ?
B8_2 B7_2 B11_2 C2_2 97.11(18) . . . . ?
B12_2 B7_2 B11_2 C2_2 134.29(18) . . . . ?
C2_2 B7_2 B11_2 B3_2 -34.15(16) . . . . ?
B6_2 B7_2 B11_2 B3_2 -0.1(3) . . . . ?
B8_2 B7_2 B11_2 B3_2 63.0(2) . . . . ?
B12_2 B7_2 B11_2 B3_2 100.14(19) . . . . ?
C2_2 B7_2 B11_2 B10_2 -96.72(18) . . . . ?
B6_2 B7_2 B11_2 B10_2 -62.6(2) . . . . ?
B8_2 B7_2 B11_2 B10_2 0.4(2) . . . . ?
B12_2 B7_2 B11_2 B10_2 37.57(17) . . . . ?
C2_2 B7_2 B11_2 B12_2 -134.29(18) . . . . ?
B6_2 B7_2 B11_2 B12_2 -100.2(2) . . . . ?
B8_2 B7_2 B11_2 B12_2 -37.18(17) . . . . ?
B5_2 B9_2 B12_2 B7_2 0.0(2) . . . . ?
B8_2 B9_2 B12_2 B7_2 -37.37(16) . . . . ?
B10_2 B9_2 B12_2 B7_2 100.60(19) . . . . ?
B4_2 B9_2 B12_2 B7_2 63.2(2) . . . . ?
B5_2 B9_2 B12_2 B11_2 -63.4(2) . . . . ?
B8_2 B9_2 B12_2 B11_2 -100.8(2) . . . . ?
B10_2 B9_2 B12_2 B11_2 37.15(16) . . . . ?
B4_2 B9_2 B12_2 B11_2 -0.2(2) . . . . ?
B5_2 B9_2 B12_2 B10_2 -100.59(18) . . . . ?
B8_2 B9_2 B12_2 B10_2 -137.97(18) . . . . ?
B4_2 B9_2 B12_2 B10_2 -37.38(17) . . . . ?
B5_2 B9_2 B12_2 B8_2 37.38(16) . . . . ?
B10_2 B9_2 B12_2 B8_2 137.97(18) . . . . ?
B4_2 B9_2 B12_2 B8_2 100.59(18) . . . . ?
C2_2 B7_2 B12_2 B9_2 -61.9(2) . . . . ?
B6_2 B7_2 B12_2 B9_2 0.5(2) . . . . ?
B8_2 B7_2 B12_2 B9_2 37.53(16) . . . . ?
B11_2 B7_2 B12_2 B9_2 -101.14(18) . . . . ?
C2_2 B7_2 B12_2 B11_2 39.27(16) . . . . ?
B6_2 B7_2 B12_2 B11_2 101.64(19) . . . . ?
B8_2 B7_2 B12_2 B11_2 138.67(18) . . . . ?
C2_2 B7_2 B12_2 B10_2 1.9(2) . . . . ?
B6_2 B7_2 B12_2 B10_2 64.2(2) . . . . ?
B8_2 B7_2 B12_2 B10_2 101.27(19) . . . . ?
B11_2 B7_2 B12_2 B10_2 -37.40(16) . . . . ?
C2_2 B7_2 B12_2 B8_2 -99.40(18) . . . . ?
B6_2 B7_2 B12_2 B8_2 -37.03(16) . . . . ?
B11_2 B7_2 B12_2 B8_2 -138.67(18) . . . . ?
C2_2 B11_2 B12_2 B9_2 61.4(2) . . . . ?
B3_2 B11_2 B12_2 B9_2 -0.3(2) . . . . ?
B10_2 B11_2 B12_2 B9_2 -37.36(17) . . . . ?
B7_2 B11_2 B12_2 B9_2 100.65(19) . . . . ?
C2_2 B11_2 B12_2 B7_2 -39.22(15) . . . . ?
B3_2 B11_2 B12_2 B7_2 -100.94(19) . . . . ?
B10_2 B11_2 B12_2 B7_2 -138.01(18) . . . . ?
C2_2 B11_2 B12_2 B10_2 98.79(18) . . . . ?
B3_2 B11_2 B12_2 B10_2 37.08(17) . . . . ?
B7_2 B11_2 B12_2 B10_2 138.01(18) . . . . ?
C2_2 B11_2 B12_2 B8_2 -2.3(2) . . . . ?
B3_2 B11_2 B12_2 B8_2 -64.0(2) . . . . ?
B10_2 B11_2 B12_2 B8_2 -101.10(19) . . . . ?
B7_2 B11_2 B12_2 B8_2 36.92(17) . . . . ?
B3_2 B10_2 B12_2 B9_2 100.83(19) . . . . ?
B11_2 B10_2 B12_2 B9_2 138.46(18) . . . . ?
B4_2 B10_2 B12_2 B9_2 37.46(17) . . . . ?
B3_2 B10_2 B12_2 B7_2 -0.2(2) . . . . ?
B11_2 B10_2 B12_2 B7_2 37.45(17) . . . . ?
B4_2 B10_2 B12_2 B7_2 -63.5(2) . . . . ?
B9_2 B10_2 B12_2 B7_2 -101.01(19) . . . . ?
B3_2 B10_2 B12_2 B11_2 -37.63(17) . . . . ?
B4_2 B10_2 B12_2 B11_2 -101.00(19) . . . . ?
B9_2 B10_2 B12_2 B11_2 -138.46(18) . . . . ?
B3_2 B10_2 B12_2 B8_2 63.1(2) . . . . ?
B11_2 B10_2 B12_2 B8_2 100.7(2) . . . . ?
B4_2 B10_2 B12_2 B8_2 -0.3(2) . . . . ?
B9_2 B10_2 B12_2 B8_2 -37.74(18) . . . . ?
B6_2 B8_2 B12_2 B9_2 -100.63(18) . . . . ?
B5_2 B8_2 B12_2 B9_2 -37.19(16) . . . . ?
B7_2 B8_2 B12_2 B9_2 -138.11(17) . . . . ?
B6_2 B8_2 B12_2 B7_2 37.48(17) . . . . ?
B5_2 B8_2 B12_2 B7_2 100.93(19) . . . . ?
B9_2 B8_2 B12_2 B7_2 138.11(17) . . . . ?
B6_2 B8_2 B12_2 B11_2 0.5(2) . . . . ?
B5_2 B8_2 B12_2 B11_2 64.0(2) . . . . ?
B7_2 B8_2 B12_2 B11_2 -36.97(16) . . . . ?
B9_2 B8_2 B12_2 B11_2 101.14(19) . . . . ?
B6_2 B8_2 B12_2 B10_2 -62.8(2) . . . . ?
B5_2 B8_2 B12_2 B10_2 0.6(2) . . . . ?
B7_2 B8_2 B12_2 B10_2 -100.32(19) . . . . ?
B9_2 B8_2 B12_2 B10_2 37.79(18) . . . . ?
C3_2 C2_2 B3_2 C1_2 -107.5(2) . . . . ?
B7_2 C2_2 B3_2 C1_2 102.21(19) . . . . ?
B11_2 C2_2 B3_2 C1_2 139.33(18) . . . . ?
B6_2 C2_2 B3_2 C1_2 33.82(16) . . . . ?
C3_2 C2_2 B3_2 B10_2 153.21(19) . . . . ?
C1_2 C2_2 B3_2 B10_2 -99.26(18) . . . . ?
B7_2 C2_2 B3_2 B10_2 3.0(2) . . . . ?
B11_2 C2_2 B3_2 B10_2 40.08(17) . . . . ?
B6_2 C2_2 B3_2 B10_2 -65.4(2) . . . . ?
C3_2 C2_2 B3_2 B4_2 -143.43(19) . . . . ?
C1_2 C2_2 B3_2 B4_2 -35.90(15) . . . . ?
B7_2 C2_2 B3_2 B4_2 66.3(2) . . . . ?
B11_2 C2_2 B3_2 B4_2 103.43(18) . . . . ?
B6_2 C2_2 B3_2 B4_2 -2.1(2) . . . . ?
C3_2 C2_2 B3_2 B11_2 113.1(2) . . . . ?
C1_2 C2_2 B3_2 B11_2 -139.33(18) . . . . ?
B7_2 C2_2 B3_2 B11_2 -37.13(18) . . . . ?
B6_2 C2_2 B3_2 B11_2 -105.51(19) . . . . ?
B1_1 C1_2 B3_2 C2_2 110.1(2) . . . . ?
B4_2 C1_2 B3_2 C2_2 -138.47(17) . . . . ?
B5_2 C1_2 B3_2 C2_2 -101.22(17) . . . . ?
B6_2 C1_2 B3_2 C2_2 -33.74(17) . . . . ?
B1_1 C1_2 B3_2 B10_2 -151.18(18) . . . . ?
C2_2 C1_2 B3_2 B10_2 98.68(18) . . . . ?
B4_2 C1_2 B3_2 B10_2 -39.79(16) . . . . ?
B5_2 C1_2 B3_2 B10_2 -2.5(2) . . . . ?
B6_2 C1_2 B3_2 B10_2 64.9(2) . . . . ?
B1_1 C1_2 B3_2 B4_2 -111.4(2) . . . . ?
C2_2 C1_2 B3_2 B4_2 138.47(17) . . . . ?
B5_2 C1_2 B3_2 B4_2 37.25(16) . . . . ?
B6_2 C1_2 B3_2 B4_2 104.73(18) . . . . ?
B1_1 C1_2 B3_2 B11_2 145.51(18) . . . . ?
C2_2 C1_2 B3_2 B11_2 35.37(16) . . . . ?
B4_2 C1_2 B3_2 B11_2 -103.10(18) . . . . ?
B5_2 C1_2 B3_2 B11_2 -65.8(2) . . . . ?
B6_2 C1_2 B3_2 B11_2 1.6(2) . . . . ?
B11_2 B10_2 B3_2 C2_2 -39.18(16) . . . . ?
B4_2 B10_2 B3_2 C2_2 98.85(17) . . . . ?
B12_2 B10_2 B3_2 C2_2 -1.6(2) . . . . ?
B9_2 B10_2 B3_2 C2_2 61.4(2) . . . . ?
B11_2 B10_2 B3_2 C1_2 -99.30(17) . . . . ?
B4_2 B10_2 B3_2 C1_2 38.73(15) . . . . ?
B12_2 B10_2 B3_2 C1_2 -61.7(2) . . . . ?
B9_2 B10_2 B3_2 C1_2 1.3(2) . . . . ?
B11_2 B10_2 B3_2 B4_2 -138.03(17) . . . . ?
B12_2 B10_2 B3_2 B4_2 -100.43(19) . . . . ?
B9_2 B10_2 B3_2 B4_2 -37.42(17) . . . . ?
B4_2 B10_2 B3_2 B11_2 138.03(17) . . . . ?
B12_2 B10_2 B3_2 B11_2 37.60(18) . . . . ?
B9_2 B10_2 B3_2 B11_2 100.61(19) . . . . ?
C1_2 B4_2 B3_2 C2_2 35.45(14) . . . . ?
B5_2 B4_2 B3_2 C2_2 0.5(2) . . . . ?
B10_2 B4_2 B3_2 C2_2 -99.76(18) . . . . ?
B9_2 B4_2 B3_2 C2_2 -62.5(2) . . . . ?
B5_2 B4_2 B3_2 C1_2 -34.92(15) . . . . ?
B10_2 B4_2 B3_2 C1_2 -135.21(17) . . . . ?
B9_2 B4_2 B3_2 C1_2 -97.97(17) . . . . ?
C1_2 B4_2 B3_2 B10_2 135.21(17) . . . . ?
B5_2 B4_2 B3_2 B10_2 100.30(18) . . . . ?
B9_2 B4_2 B3_2 B10_2 37.24(16) . . . . ?
C1_2 B4_2 B3_2 B11_2 97.13(18) . . . . ?
B5_2 B4_2 B3_2 B11_2 62.2(2) . . . . ?
B10_2 B4_2 B3_2 B11_2 -38.09(16) . . . . ?
B9_2 B4_2 B3_2 B11_2 -0.8(2) . . . . ?
B10_2 B11_2 B3_2 C2_2 134.67(18) . . . . ?
B7_2 B11_2 B3_2 C2_2 33.96(17) . . . . ?
B12_2 B11_2 B3_2 C2_2 97.20(18) . . . . ?
C2_2 B11_2 B3_2 C1_2 -34.87(15) . . . . ?
B10_2 B11_2 B3_2 C1_2 99.80(18) . . . . ?
B7_2 B11_2 B3_2 C1_2 -0.9(2) . . . . ?
B12_2 B11_2 B3_2 C1_2 62.3(2) . . . . ?
C2_2 B11_2 B3_2 B10_2 -134.67(18) . . . . ?
B7_2 B11_2 B3_2 B10_2 -100.7(2) . . . . ?
B12_2 B11_2 B3_2 B10_2 -37.47(17) . . . . ?
C2_2 B11_2 B3_2 B4_2 -96.50(18) . . . . ?
B10_2 B11_2 B3_2 B4_2 38.17(16) . . . . ?
B7_2 B11_2 B3_2 B4_2 -62.5(2) . . . . ?
B12_2 B11_2 B3_2 B4_2 0.7(2) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.045



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2acetone
_database_code_depnum_ccdc_archive 'CCDC 2172386'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H27 B11 O, 0.5(C6 H6)'
_chemical_formula_sum            'C21 H30 B11 O'
_chemical_formula_weight         417.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.88220(10)
_cell_length_b                   11.7078(2)
_cell_length_c                   13.3880(3)
_cell_angle_alpha                105.252(2)
_cell_angle_beta                 90.534(2)
_cell_angle_gamma                92.608(2)
_cell_volume                     1190.45(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8817
_cell_measurement_theta_min      3.9560
_cell_measurement_theta_max      76.6580

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    0.448
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16474
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.423
_diffrn_reflns_theta_max         72.126
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4698
_reflns_number_gt                4080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+0.3160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4698
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.74441(18) 0.68375(13) 0.26802(11) 0.0204(3) Uani 1 1 d . . . . .
C1_1 C 0.83507(16) 0.73344(12) 0.38092(10) 0.0218(3) Uani 1 1 d . . . . .
C2_1 C 0.95084(17) 0.68679(13) 0.43659(11) 0.0263(3) Uani 1 1 d . . . . .
H2_1 H 0.994089 0.611298 0.406475 0.032 Uiso 1 1 calc R U . . .
C3_1 C 1.00417(19) 0.75014(15) 0.53661(12) 0.0337(3) Uani 1 1 d . . . . .
H3_1 H 1.082940 0.717371 0.574142 0.040 Uiso 1 1 calc R U . . .
C4_1 C 0.9424(2) 0.86055(15) 0.58102(11) 0.0354(4) Uani 1 1 d . . . . .
H4_1 H 0.977573 0.902392 0.649421 0.043 Uiso 1 1 calc R U . . .
C5_1 C 0.82960(19) 0.91058(13) 0.52659(11) 0.0317(3) Uani 1 1 d . . . . .
H5_1 H 0.789128 0.986919 0.556844 0.038 Uiso 1 1 calc R U . . .
C6_1 C 0.77634(17) 0.84750(12) 0.42691(10) 0.0242(3) Uani 1 1 d . . . . .
C7_1 C 0.66410(16) 0.88605(12) 0.35384(11) 0.0245(3) Uani 1 1 d . . . . .
C8_1 C 0.58873(19) 0.99433(13) 0.36804(13) 0.0326(3) Uani 1 1 d . . . . .
H8_1 H 0.599818 1.052544 0.432603 0.039 Uiso 1 1 calc R U . . .
C9_1 C 0.49703(19) 1.01588(14) 0.28626(15) 0.0367(4) Uani 1 1 d . . . . .
H9_1 H 0.443424 1.088882 0.295539 0.044 Uiso 1 1 calc R U . . .
C10_1 C 0.48287(18) 0.93212(14) 0.19133(13) 0.0341(4) Uani 1 1 d . . . . .
H10_1 H 0.423204 0.949228 0.135418 0.041 Uiso 1 1 calc R U . . .
C11_1 C 0.55584(17) 0.82270(13) 0.17744(12) 0.0275(3) Uani 1 1 d . . . . .
H11_1 H 0.544890 0.765349 0.112381 0.033 Uiso 1 1 calc R U . . .
C12_1 C 0.64488(16) 0.79758(12) 0.25914(10) 0.0231(3) Uani 1 1 d . . . . .
C1_2 C 0.63044(15) 0.55608(11) 0.24805(9) 0.0190(3) Uani 1 1 d . . . . .
C2_2 C 0.46418(17) 0.54468(13) 0.32215(10) 0.0261(3) Uani 1 1 d . . . . .
C3_2 C 0.4176(2) 0.65239(15) 0.40598(12) 0.0365(4) Uani 1 1 d . . . . .
H3A_2 H 0.368898 0.710246 0.374160 0.055 Uiso 1 1 calc R U . . .
H3B_2 H 0.519691 0.688146 0.446685 0.055 Uiso 1 1 calc R U . . .
H3C_2 H 0.334184 0.628537 0.451394 0.055 Uiso 1 1 calc R U . . .
B4_2 B 0.72534(19) 0.42252(13) 0.21362(12) 0.0234(3) Uani 1 1 d . . . . .
H4_2 H 0.864936 0.414632 0.200481 0.035(5) Uiso 1 1 calc R . . . .
B5_2 B 0.58958(18) 0.46588(13) 0.12533(11) 0.0201(3) Uani 1 1 d . . . . .
H5_2 H 0.639397 0.486576 0.053657 0.036(5) Uiso 1 1 calc R . . . .
B6_2 B 0.42644(18) 0.54568(14) 0.19618(11) 0.0226(3) Uani 1 1 d . . . . .
H6_2 H 0.367751 0.620195 0.172540 0.038(5) Uiso 1 1 calc R . . . .
B7_2 B 0.4409(2) 0.40577(17) 0.34176(12) 0.0332(4) Uani 1 1 d . . . . .
H7_2 H 0.390810 0.387236 0.414227 0.057(6) Uiso 1 1 calc R . . . .
B8_2 B 0.6059(2) 0.32482(15) 0.27110(13) 0.0312(4) Uani 1 1 d . . . . .
H8_2 H 0.666053 0.251491 0.295787 0.045(5) Uiso 1 1 calc R . . . .
B9_2 B 0.57081(19) 0.31850(14) 0.13783(12) 0.0245(3) Uani 1 1 d . . . . .
H9_2 H 0.607547 0.240877 0.074331 0.044(5) Uiso 1 1 calc R . . . .
B10_2 B 0.38498(19) 0.39584(14) 0.12764(11) 0.0224(3) Uani 1 1 d . . . . .
H10_2 H 0.298685 0.369575 0.057571 0.035(5) Uiso 1 1 calc R . . . .
B11_2 B 0.3059(2) 0.44929(15) 0.25367(12) 0.0285(3) Uani 1 1 d . . . . .
H11_2 H 0.166917 0.459563 0.267986 0.045(5) Uiso 1 1 calc R . . . .
B12_2 B 0.3948(2) 0.30871(15) 0.21817(12) 0.0277(3) Uani 1 1 d . . . . .
H12_2 H 0.315159 0.224592 0.208090 0.037(5) Uiso 1 1 calc R . . . .
B3_2 B 0.6446(2) 0.47493(15) 0.33919(12) 0.0276(3) Uani 1 1 d . . . . .
H3_2 H 0.729367 0.502460 0.409874 0.043(5) Uiso 1 1 calc R . . . .
O1_3 O 0.87719(11) 0.65096(8) 0.17701(7) 0.0212(2) Uani 1 1 d . . . . .
C2_3 C 0.99186(16) 0.71526(12) 0.15308(10) 0.0224(3) Uani 1 1 d . . . . .
C3_3 C 1.04030(19) 0.83717(13) 0.21404(12) 0.0313(3) Uani 1 1 d . . . . .
H3A_3 H 1.024079 0.892324 0.171343 0.047 Uiso 1 1 calc R U . . .
H3B_3 H 1.159876 0.841598 0.236084 0.047 Uiso 1 1 calc R U . . .
H3C_3 H 0.969102 0.858497 0.275145 0.047 Uiso 1 1 calc R U . . .
C1_3 C 1.08216(18) 0.66477(13) 0.05595(11) 0.0281(3) Uani 1 1 d . . . . .
H1A_3 H 1.017266 0.676791 -0.002941 0.042 Uiso 1 1 calc R U . . .
H1B_3 H 1.093782 0.579731 0.047170 0.042 Uiso 1 1 calc R U . . .
H1C_3 H 1.195098 0.704412 0.059408 0.042 Uiso 1 1 calc R U . . .
C1_4 C 0.9838(2) 0.89694(14) -0.07989(12) 0.0342(3) Uani 1 1 d . . . . .
H1_4 H 0.972588 0.826186 -0.134537 0.041 Uiso 1 1 calc R U . . .
C2_4 C 0.8487(2) 0.93184(14) -0.01516(12) 0.0339(3) Uani 1 1 d . . . . .
H2_4 H 0.745138 0.885112 -0.025728 0.041 Uiso 1 1 calc R U . . .
C3_4 C 0.8645(2) 1.03509(14) 0.06521(12) 0.0336(3) Uani 1 1 d . . . . .
H3_4 H 0.772190 1.058940 0.109762 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 O1_3 1.5942(15) . ?
B1_1 C12_1 1.6070(19) . ?
B1_1 C1_1 1.6166(19) . ?
B1_1 C1_2 1.6661(19) . ?
C1_1 C2_1 1.3904(19) . ?
C1_1 C6_1 1.4162(19) . ?
C2_1 C3_1 1.399(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.386(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.387(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.395(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.482(2) . ?
C7_1 C8_1 1.393(2) . ?
C7_1 C12_1 1.4122(19) . ?
C8_1 C9_1 1.390(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.386(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.396(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.396(2) . ?
C11_1 H11_1 0.9500 . ?
C1_2 C2_2 1.6725(17) . ?
C1_2 B4_2 1.7178(19) . ?
C1_2 B5_2 1.7218(18) . ?
C1_2 B6_2 1.7319(19) . ?
C1_2 B3_2 1.7379(19) . ?
C2_2 C3_2 1.513(2) . ?
C2_2 B6_2 1.7131(19) . ?
C2_2 B3_2 1.714(2) . ?
C2_2 B7_2 1.716(2) . ?
C2_2 B11_2 1.720(2) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
B4_2 B3_2 1.767(2) . ?
B4_2 B5_2 1.772(2) . ?
B4_2 B8_2 1.779(2) . ?
B4_2 B9_2 1.786(2) . ?
B4_2 H4_2 1.1200 . ?
B5_2 B6_2 1.758(2) . ?
B5_2 B9_2 1.777(2) . ?
B5_2 B10_2 1.780(2) . ?
B5_2 H5_2 1.1200 . ?
B6_2 B10_2 1.767(2) . ?
B6_2 B11_2 1.773(2) . ?
B6_2 H6_2 1.1200 . ?
B7_2 B12_2 1.767(2) . ?
B7_2 B11_2 1.768(2) . ?
B7_2 B3_2 1.770(2) . ?
B7_2 B8_2 1.774(3) . ?
B7_2 H7_2 1.1200 . ?
B8_2 B3_2 1.765(2) . ?
B8_2 B9_2 1.785(2) . ?
B8_2 B12_2 1.785(2) . ?
B8_2 H8_2 1.1200 . ?
B9_2 B10_2 1.779(2) . ?
B9_2 B12_2 1.781(2) . ?
B9_2 H9_2 1.1200 . ?
B10_2 B11_2 1.768(2) . ?
B10_2 B12_2 1.781(2) . ?
B10_2 H10_2 1.1200 . ?
B11_2 B12_2 1.768(2) . ?
B11_2 H11_2 1.1200 . ?
B12_2 H12_2 1.1200 . ?
B3_2 H3_2 1.1200 . ?
O1_3 C2_3 1.2477(16) . ?
C2_3 C3_3 1.4767(19) . ?
C2_3 C1_3 1.4827(18) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C1_4 C2_4 1.387(2) . ?
C1_4 C3_4 1.388(2) 2_775 ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.391(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 H3_4 0.9500 . ?

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
O1_3 B1_1 C12_1 109.56(10) . . ?
O1_3 B1_1 C1_1 112.83(10) . . ?
C12_1 B1_1 C1_1 100.81(10) . . ?
O1_3 B1_1 C1_2 100.83(9) . . ?
C12_1 B1_1 C1_2 116.88(10) . . ?
C1_1 B1_1 C1_2 116.31(11) . . ?
C2_1 C1_1 C6_1 118.36(12) . . ?
C2_1 C1_1 B1_1 133.24(12) . . ?
C6_1 C1_1 B1_1 108.40(11) . . ?
C1_1 C2_1 C3_1 120.54(13) . . ?
C1_1 C2_1 H2_1 119.7 . . ?
C3_1 C2_1 H2_1 119.7 . . ?
C4_1 C3_1 C2_1 120.16(14) . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 C5_1 120.65(13) . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C5_1 C4_1 H4_1 119.7 . . ?
C4_1 C5_1 C6_1 119.22(14) . . ?
C4_1 C5_1 H5_1 120.4 . . ?
C6_1 C5_1 H5_1 120.4 . . ?
C5_1 C6_1 C1_1 121.04(13) . . ?
C5_1 C6_1 C7_1 128.12(13) . . ?
C1_1 C6_1 C7_1 110.78(12) . . ?
C8_1 C7_1 C12_1 121.08(14) . . ?
C8_1 C7_1 C6_1 128.15(13) . . ?
C12_1 C7_1 C6_1 110.72(11) . . ?
C9_1 C8_1 C7_1 118.96(15) . . ?
C9_1 C8_1 H8_1 120.5 . . ?
C7_1 C8_1 H8_1 120.5 . . ?
C10_1 C9_1 C8_1 120.79(14) . . ?
C10_1 C9_1 H9_1 119.6 . . ?
C8_1 C9_1 H9_1 119.6 . . ?
C9_1 C10_1 C11_1 120.35(14) . . ?
C9_1 C10_1 H10_1 119.8 . . ?
C11_1 C10_1 H10_1 119.8 . . ?
C12_1 C11_1 C10_1 120.01(14) . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C11_1 C12_1 C7_1 118.73(13) . . ?
C11_1 C12_1 B1_1 132.28(13) . . ?
C7_1 C12_1 B1_1 108.92(11) . . ?
B1_1 C1_2 C2_2 120.22(10) . . ?
B1_1 C1_2 B4_2 121.19(10) . . ?
C2_2 C1_2 B4_2 109.06(10) . . ?
B1_1 C1_2 B5_2 121.69(10) . . ?
C2_2 C1_2 B5_2 108.86(9) . . ?
B4_2 C1_2 B5_2 62.04(8) . . ?
B1_1 C1_2 B6_2 119.16(10) . . ?
C2_2 C1_2 B6_2 60.39(8) . . ?
B4_2 C1_2 B6_2 111.81(10) . . ?
B5_2 C1_2 B6_2 61.21(8) . . ?
B1_1 C1_2 B3_2 118.60(10) . . ?
C2_2 C1_2 B3_2 60.31(9) . . ?
B4_2 C1_2 B3_2 61.49(9) . . ?
B5_2 C1_2 B3_2 111.82(10) . . ?
B6_2 C1_2 B3_2 111.34(10) . . ?
C3_2 C2_2 C1_2 118.98(11) . . ?
C3_2 C2_2 B6_2 117.53(13) . . ?
C1_2 C2_2 B6_2 61.52(8) . . ?
C3_2 C2_2 B3_2 118.55(12) . . ?
C1_2 C2_2 B3_2 61.74(8) . . ?
B6_2 C2_2 B3_2 113.46(10) . . ?
C3_2 C2_2 B7_2 120.29(12) . . ?
C1_2 C2_2 B7_2 111.63(11) . . ?
B6_2 C2_2 B7_2 113.10(11) . . ?
B3_2 C2_2 B7_2 62.11(10) . . ?
C3_2 C2_2 B11_2 119.53(12) . . ?
C1_2 C2_2 B11_2 111.63(10) . . ?
B6_2 C2_2 B11_2 62.18(9) . . ?
B3_2 C2_2 B11_2 113.19(12) . . ?
B7_2 C2_2 B11_2 61.92(9) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 B4_2 B3_2 59.82(8) . . ?
C1_2 B4_2 B5_2 59.09(8) . . ?
B3_2 B4_2 B5_2 108.11(11) . . ?
C1_2 B4_2 B8_2 106.54(11) . . ?
B3_2 B4_2 B8_2 59.71(9) . . ?
B5_2 B4_2 B8_2 108.07(10) . . ?
C1_2 B4_2 B9_2 106.14(10) . . ?
B3_2 B4_2 B9_2 107.78(11) . . ?
B5_2 B4_2 B9_2 59.91(8) . . ?
B8_2 B4_2 B9_2 60.09(8) . . ?
C1_2 B4_2 H4_2 123.2 . . ?
B3_2 B4_2 H4_2 121.6 . . ?
B5_2 B4_2 H4_2 121.6 . . ?
B8_2 B4_2 H4_2 122.0 . . ?
B9_2 B4_2 H4_2 122.2 . . ?
C1_2 B5_2 B6_2 59.68(8) . . ?
C1_2 B5_2 B4_2 58.87(8) . . ?
B6_2 B5_2 B4_2 108.01(10) . . ?
C1_2 B5_2 B9_2 106.36(10) . . ?
B6_2 B5_2 B9_2 108.00(10) . . ?
B4_2 B5_2 B9_2 60.41(8) . . ?
C1_2 B5_2 B10_2 106.58(10) . . ?
B6_2 B5_2 B10_2 59.91(8) . . ?
B4_2 B5_2 B10_2 108.36(10) . . ?
B9_2 B5_2 B10_2 60.04(8) . . ?
C1_2 B5_2 H5_2 123.3 . . ?
B6_2 B5_2 H5_2 121.6 . . ?
B4_2 B5_2 H5_2 121.5 . . ?
B9_2 B5_2 H5_2 121.9 . . ?
B10_2 B5_2 H5_2 121.9 . . ?
C2_2 B6_2 C1_2 58.09(7) . . ?
C2_2 B6_2 B5_2 105.38(10) . . ?
C1_2 B6_2 B5_2 59.11(8) . . ?
C2_2 B6_2 B10_2 105.67(10) . . ?
C1_2 B6_2 B10_2 106.72(10) . . ?
B5_2 B6_2 B10_2 60.65(8) . . ?
C2_2 B6_2 B11_2 59.10(8) . . ?
C1_2 B6_2 B11_2 106.40(10) . . ?
B5_2 B6_2 B11_2 108.37(11) . . ?
B10_2 B6_2 B11_2 59.95(9) . . ?
C2_2 B6_2 H6_2 124.0 . . ?
C1_2 B6_2 H6_2 123.1 . . ?
B5_2 B6_2 H6_2 121.9 . . ?
B10_2 B6_2 H6_2 122.2 . . ?
B11_2 B6_2 H6_2 121.7 . . ?
C2_2 B7_2 B12_2 105.55(11) . . ?
C2_2 B7_2 B11_2 59.14(9) . . ?
B12_2 B7_2 B11_2 60.02(9) . . ?
C2_2 B7_2 B3_2 58.88(9) . . ?
B12_2 B7_2 B3_2 108.33(12) . . ?
B11_2 B7_2 B3_2 108.26(11) . . ?
C2_2 B7_2 B8_2 105.20(11) . . ?
B12_2 B7_2 B8_2 60.53(10) . . ?
B11_2 B7_2 B8_2 108.40(11) . . ?
B3_2 B7_2 B8_2 59.75(10) . . ?
C2_2 B7_2 H7_2 124.2 . . ?
B12_2 B7_2 H7_2 121.9 . . ?
B11_2 B7_2 H7_2 121.3 . . ?
B3_2 B7_2 H7_2 121.5 . . ?
B8_2 B7_2 H7_2 122.1 . . ?
B3_2 B8_2 B7_2 59.99(10) . . ?
B3_2 B8_2 B4_2 59.79(9) . . ?
B7_2 B8_2 B4_2 107.55(12) . . ?
B3_2 B8_2 B9_2 107.88(11) . . ?
B7_2 B8_2 B9_2 107.39(11) . . ?
B4_2 B8_2 B9_2 60.13(9) . . ?
B3_2 B8_2 B12_2 107.73(12) . . ?
B7_2 B8_2 B12_2 59.54(10) . . ?
B4_2 B8_2 B12_2 107.84(10) . . ?
B9_2 B8_2 B12_2 59.87(9) . . ?
B3_2 B8_2 H8_2 121.8 . . ?
B7_2 B8_2 H8_2 122.2 . . ?
B4_2 B8_2 H8_2 121.8 . . ?
B9_2 B8_2 H8_2 121.8 . . ?
B12_2 B8_2 H8_2 121.9 . . ?
B5_2 B9_2 B10_2 60.07(8) . . ?
B5_2 B9_2 B12_2 107.85(11) . . ?
B10_2 B9_2 B12_2 60.02(8) . . ?
B5_2 B9_2 B8_2 107.64(11) . . ?
B10_2 B9_2 B8_2 108.08(11) . . ?
B12_2 B9_2 B8_2 60.07(9) . . ?
B5_2 B9_2 B4_2 59.68(8) . . ?
B10_2 B9_2 B4_2 107.80(11) . . ?
B12_2 B9_2 B4_2 107.71(11) . . ?
B8_2 B9_2 B4_2 59.78(8) . . ?
B5_2 B9_2 H9_2 121.9 . . ?
B10_2 B9_2 H9_2 121.6 . . ?
B12_2 B9_2 H9_2 121.8 . . ?
B8_2 B9_2 H9_2 121.8 . . ?
B4_2 B9_2 H9_2 122.0 . . ?
B6_2 B10_2 B11_2 60.19(9) . . ?
B6_2 B10_2 B9_2 107.50(10) . . ?
B11_2 B10_2 B9_2 107.76(10) . . ?
B6_2 B10_2 B5_2 59.44(8) . . ?
B11_2 B10_2 B5_2 107.60(10) . . ?
B9_2 B10_2 B5_2 59.89(8) . . ?
B6_2 B10_2 B12_2 107.77(10) . . ?
B11_2 B10_2 B12_2 59.75(9) . . ?
B9_2 B10_2 B12_2 60.04(9) . . ?
B5_2 B10_2 B12_2 107.72(10) . . ?
B6_2 B10_2 H10_2 122.0 . . ?
B11_2 B10_2 H10_2 121.8 . . ?
B9_2 B10_2 H10_2 121.9 . . ?
B5_2 B10_2 H10_2 122.1 . . ?
B12_2 B10_2 H10_2 121.8 . . ?
C2_2 B11_2 B7_2 58.94(9) . . ?
C2_2 B11_2 B12_2 105.35(11) . . ?
B7_2 B11_2 B12_2 59.97(10) . . ?
C2_2 B11_2 B10_2 105.30(10) . . ?
B7_2 B11_2 B10_2 108.36(12) . . ?
B12_2 B11_2 B10_2 60.48(9) . . ?
C2_2 B11_2 B6_2 58.72(8) . . ?
B7_2 B11_2 B6_2 107.84(11) . . ?
B12_2 B11_2 B6_2 108.09(11) . . ?
B10_2 B11_2 B6_2 59.86(8) . . ?
C2_2 B11_2 H11_2 124.3 . . ?
B7_2 B11_2 H11_2 121.5 . . ?
B12_2 B11_2 H11_2 122.0 . . ?
B10_2 B11_2 H11_2 122.0 . . ?
B6_2 B11_2 H11_2 121.7 . . ?
B7_2 B12_2 B11_2 60.01(10) . . ?
B7_2 B12_2 B10_2 107.83(11) . . ?
B11_2 B12_2 B10_2 59.77(9) . . ?
B7_2 B12_2 B9_2 107.85(11) . . ?
B11_2 B12_2 B9_2 107.69(11) . . ?
B10_2 B12_2 B9_2 59.93(8) . . ?
B7_2 B12_2 B8_2 59.93(10) . . ?
B11_2 B12_2 B8_2 107.92(11) . . ?
B10_2 B12_2 B8_2 108.01(11) . . ?
B9_2 B12_2 B8_2 60.06(9) . . ?
B7_2 B12_2 H12_2 121.8 . . ?
B11_2 B12_2 H12_2 121.9 . . ?
B10_2 B12_2 H12_2 121.8 . . ?
B9_2 B12_2 H12_2 121.8 . . ?
B8_2 B12_2 H12_2 121.7 . . ?
C2_2 B3_2 C1_2 57.96(8) . . ?
C2_2 B3_2 B8_2 105.70(11) . . ?
C1_2 B3_2 B8_2 106.28(10) . . ?
C2_2 B3_2 B4_2 104.99(10) . . ?
C1_2 B3_2 B4_2 58.70(8) . . ?
B8_2 B3_2 B4_2 60.50(9) . . ?
C2_2 B3_2 B7_2 59.01(10) . . ?
C1_2 B3_2 B7_2 106.12(11) . . ?
B8_2 B3_2 B7_2 60.26(10) . . ?
B4_2 B3_2 B7_2 108.31(11) . . ?
C2_2 B3_2 H3_2 124.1 . . ?
C1_2 B3_2 H3_2 123.5 . . ?
B8_2 B3_2 H3_2 122.1 . . ?
B4_2 B3_2 H3_2 122.2 . . ?
B7_2 B3_2 H3_2 121.7 . . ?
C2_3 O1_3 B1_1 128.92(10) . . ?
O1_3 C2_3 C3_3 124.34(12) . . ?
O1_3 C2_3 C1_3 116.85(12) . . ?
C3_3 C2_3 C1_3 118.80(12) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C2_4 C1_4 C3_4 120.30(15) . 2_775 ?
C2_4 C1_4 H1_4 119.9 . . ?
C3_4 C1_4 H1_4 119.9 2_775 . ?
C1_4 C2_4 C3_4 120.15(14) . . ?
C1_4 C2_4 H2_4 119.9 . . ?
C3_4 C2_4 H2_4 119.9 . . ?
C1_4 C3_4 C2_4 119.55(15) 2_775 . ?
C1_4 C3_4 H3_4 120.2 2_775 . ?
C2_4 C3_4 H3_4 120.2 . . ?

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_3 B1_1 C1_1 C2_1 -57.90(19) . . . . ?
C12_1 B1_1 C1_1 C2_1 -174.65(14) . . . . ?
C1_2 B1_1 C1_1 C2_1 57.92(19) . . . . ?
O1_3 B1_1 C1_1 C6_1 122.59(11) . . . . ?
C12_1 B1_1 C1_1 C6_1 5.84(13) . . . . ?
C1_2 B1_1 C1_1 C6_1 -121.59(12) . . . . ?
C6_1 C1_1 C2_1 C3_1 1.6(2) . . . . ?
B1_1 C1_1 C2_1 C3_1 -177.87(13) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.3(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.1(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.1(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.2(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -176.85(13) . . . . ?
C2_1 C1_1 C6_1 C5_1 -1.6(2) . . . . ?
B1_1 C1_1 C6_1 C5_1 178.00(12) . . . . ?
C2_1 C1_1 C6_1 C7_1 175.95(11) . . . . ?
B1_1 C1_1 C6_1 C7_1 -4.46(14) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.9(2) . . . . ?
C1_1 C6_1 C7_1 C8_1 -176.43(13) . . . . ?
C5_1 C6_1 C7_1 C12_1 178.18(13) . . . . ?
C1_1 C6_1 C7_1 C12_1 0.86(15) . . . . ?
C12_1 C7_1 C8_1 C9_1 -1.7(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 175.38(13) . . . . ?
C7_1 C8_1 C9_1 C10_1 -1.1(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 2.2(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 -0.6(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 -2.16(19) . . . . ?
C10_1 C11_1 C12_1 B1_1 -178.82(13) . . . . ?
C8_1 C7_1 C12_1 C11_1 3.30(19) . . . . ?
C6_1 C7_1 C12_1 C11_1 -174.22(11) . . . . ?
C8_1 C7_1 C12_1 B1_1 -179.32(12) . . . . ?
C6_1 C7_1 C12_1 B1_1 3.17(14) . . . . ?
O1_3 B1_1 C12_1 C11_1 52.40(18) . . . . ?
C1_1 B1_1 C12_1 C11_1 171.54(13) . . . . ?
C1_2 B1_1 C12_1 C11_1 -61.40(18) . . . . ?
O1_3 B1_1 C12_1 C7_1 -124.50(11) . . . . ?
C1_1 B1_1 C12_1 C7_1 -5.36(13) . . . . ?
C1_2 B1_1 C12_1 C7_1 121.70(12) . . . . ?
O1_3 B1_1 C1_2 C2_2 -177.44(10) . . . . ?
C12_1 B1_1 C1_2 C2_2 -58.82(15) . . . . ?
C1_1 B1_1 C1_2 C2_2 60.20(15) . . . . ?
O1_3 B1_1 C1_2 B4_2 39.94(13) . . . . ?
C12_1 B1_1 C1_2 B4_2 158.56(11) . . . . ?
C1_1 B1_1 C1_2 B4_2 -82.41(14) . . . . ?
O1_3 B1_1 C1_2 B5_2 -34.37(14) . . . . ?
C12_1 B1_1 C1_2 B5_2 84.25(14) . . . . ?
C1_1 B1_1 C1_2 B5_2 -156.72(11) . . . . ?
O1_3 B1_1 C1_2 B6_2 -106.69(11) . . . . ?
C12_1 B1_1 C1_2 B6_2 11.93(15) . . . . ?
C1_1 B1_1 C1_2 B6_2 130.95(11) . . . . ?
O1_3 B1_1 C1_2 B3_2 112.15(11) . . . . ?
C12_1 B1_1 C1_2 B3_2 -129.23(12) . . . . ?
C1_1 B1_1 C1_2 B3_2 -10.20(16) . . . . ?
B1_1 C1_2 C2_2 C3_2 1.02(18) . . . . ?
B4_2 C1_2 C2_2 C3_2 147.69(13) . . . . ?
B5_2 C1_2 C2_2 C3_2 -146.28(13) . . . . ?
B6_2 C1_2 C2_2 C3_2 -107.50(15) . . . . ?
B3_2 C1_2 C2_2 C3_2 108.81(14) . . . . ?
B1_1 C1_2 C2_2 B6_2 108.52(12) . . . . ?
B4_2 C1_2 C2_2 B6_2 -104.81(11) . . . . ?
B5_2 C1_2 C2_2 B6_2 -38.78(10) . . . . ?
B3_2 C1_2 C2_2 B6_2 -143.69(11) . . . . ?
B1_1 C1_2 C2_2 B3_2 -107.79(12) . . . . ?
B4_2 C1_2 C2_2 B3_2 38.88(10) . . . . ?
B5_2 C1_2 C2_2 B3_2 104.91(11) . . . . ?
B6_2 C1_2 C2_2 B3_2 143.69(11) . . . . ?
B1_1 C1_2 C2_2 B7_2 -146.11(11) . . . . ?
B4_2 C1_2 C2_2 B7_2 0.56(13) . . . . ?
B5_2 C1_2 C2_2 B7_2 66.59(13) . . . . ?
B6_2 C1_2 C2_2 B7_2 105.37(11) . . . . ?
B3_2 C1_2 C2_2 B7_2 -38.32(10) . . . . ?
B1_1 C1_2 C2_2 B11_2 146.68(12) . . . . ?
B4_2 C1_2 C2_2 B11_2 -66.65(13) . . . . ?
B5_2 C1_2 C2_2 B11_2 -0.62(14) . . . . ?
B6_2 C1_2 C2_2 B11_2 38.16(11) . . . . ?
B3_2 C1_2 C2_2 B11_2 -105.53(13) . . . . ?
B1_1 C1_2 B4_2 B3_2 107.93(12) . . . . ?
C2_2 C1_2 B4_2 B3_2 -38.35(9) . . . . ?
B5_2 C1_2 B4_2 B3_2 -140.11(10) . . . . ?
B6_2 C1_2 B4_2 B3_2 -103.22(11) . . . . ?
B1_1 C1_2 B4_2 B5_2 -111.95(12) . . . . ?
C2_2 C1_2 B4_2 B5_2 101.76(10) . . . . ?
B6_2 C1_2 B4_2 B5_2 36.90(10) . . . . ?
B3_2 C1_2 B4_2 B5_2 140.11(10) . . . . ?
B1_1 C1_2 B4_2 B8_2 146.55(11) . . . . ?
C2_2 C1_2 B4_2 B8_2 0.27(13) . . . . ?
B5_2 C1_2 B4_2 B8_2 -101.49(11) . . . . ?
B6_2 C1_2 B4_2 B8_2 -64.60(12) . . . . ?
B3_2 C1_2 B4_2 B8_2 38.62(10) . . . . ?
B1_1 C1_2 B4_2 B9_2 -150.56(11) . . . . ?
C2_2 C1_2 B4_2 B9_2 63.16(12) . . . . ?
B5_2 C1_2 B4_2 B9_2 -38.60(9) . . . . ?
B6_2 C1_2 B4_2 B9_2 -1.71(13) . . . . ?
B3_2 C1_2 B4_2 B9_2 101.51(11) . . . . ?
B1_1 C1_2 B5_2 B6_2 -108.31(12) . . . . ?
C2_2 C1_2 B5_2 B6_2 38.42(10) . . . . ?
B4_2 C1_2 B5_2 B6_2 140.50(11) . . . . ?
B3_2 C1_2 B5_2 B6_2 103.13(11) . . . . ?
B1_1 C1_2 B5_2 B4_2 111.18(12) . . . . ?
C2_2 C1_2 B5_2 B4_2 -102.09(11) . . . . ?
B6_2 C1_2 B5_2 B4_2 -140.50(11) . . . . ?
B3_2 C1_2 B5_2 B4_2 -37.37(10) . . . . ?
B1_1 C1_2 B5_2 B9_2 150.07(11) . . . . ?
C2_2 C1_2 B5_2 B9_2 -63.20(12) . . . . ?
B4_2 C1_2 B5_2 B9_2 38.88(10) . . . . ?
B6_2 C1_2 B5_2 B9_2 -101.62(11) . . . . ?
B3_2 C1_2 B5_2 B9_2 1.51(13) . . . . ?
B1_1 C1_2 B5_2 B10_2 -147.04(11) . . . . ?
C2_2 C1_2 B5_2 B10_2 -0.31(13) . . . . ?
B4_2 C1_2 B5_2 B10_2 101.78(11) . . . . ?
B6_2 C1_2 B5_2 B10_2 -38.72(10) . . . . ?
B3_2 C1_2 B5_2 B10_2 64.41(13) . . . . ?
B3_2 B4_2 B5_2 C1_2 35.68(9) . . . . ?
B8_2 B4_2 B5_2 C1_2 98.84(11) . . . . ?
B9_2 B4_2 B5_2 C1_2 136.16(11) . . . . ?
C1_2 B4_2 B5_2 B6_2 -35.26(9) . . . . ?
B3_2 B4_2 B5_2 B6_2 0.42(14) . . . . ?
B8_2 B4_2 B5_2 B6_2 63.58(13) . . . . ?
B9_2 B4_2 B5_2 B6_2 100.90(11) . . . . ?
C1_2 B4_2 B5_2 B9_2 -136.16(11) . . . . ?
B3_2 B4_2 B5_2 B9_2 -100.48(11) . . . . ?
B8_2 B4_2 B5_2 B9_2 -37.32(11) . . . . ?
C1_2 B4_2 B5_2 B10_2 -98.68(11) . . . . ?
B3_2 B4_2 B5_2 B10_2 -63.00(13) . . . . ?
B8_2 B4_2 B5_2 B10_2 0.16(14) . . . . ?
B9_2 B4_2 B5_2 B10_2 37.48(10) . . . . ?
C3_2 C2_2 B6_2 C1_2 109.81(13) . . . . ?
B3_2 C2_2 B6_2 C1_2 -34.65(10) . . . . ?
B7_2 C2_2 B6_2 C1_2 -102.98(12) . . . . ?
B11_2 C2_2 B6_2 C1_2 -139.50(11) . . . . ?
C3_2 C2_2 B6_2 B5_2 146.82(12) . . . . ?
C1_2 C2_2 B6_2 B5_2 37.01(9) . . . . ?
B3_2 C2_2 B6_2 B5_2 2.36(14) . . . . ?
B7_2 C2_2 B6_2 B5_2 -65.97(13) . . . . ?
B11_2 C2_2 B6_2 B5_2 -102.49(12) . . . . ?
C3_2 C2_2 B6_2 B10_2 -149.98(11) . . . . ?
C1_2 C2_2 B6_2 B10_2 100.21(11) . . . . ?
B3_2 C2_2 B6_2 B10_2 65.56(13) . . . . ?
B7_2 C2_2 B6_2 B10_2 -2.77(14) . . . . ?
B11_2 C2_2 B6_2 B10_2 -39.29(10) . . . . ?
C3_2 C2_2 B6_2 B11_2 -110.69(13) . . . . ?
C1_2 C2_2 B6_2 B11_2 139.50(11) . . . . ?
B3_2 C2_2 B6_2 B11_2 104.85(13) . . . . ?
B7_2 C2_2 B6_2 B11_2 36.52(11) . . . . ?
B1_1 C1_2 B6_2 C2_2 -110.24(12) . . . . ?
B4_2 C1_2 B6_2 C2_2 100.21(11) . . . . ?
B5_2 C1_2 B6_2 C2_2 137.44(11) . . . . ?
B3_2 C1_2 B6_2 C2_2 33.52(10) . . . . ?
B1_1 C1_2 B6_2 B5_2 112.32(11) . . . . ?
C2_2 C1_2 B6_2 B5_2 -137.44(11) . . . . ?
B4_2 C1_2 B6_2 B5_2 -37.23(10) . . . . ?
B3_2 C1_2 B6_2 B5_2 -103.92(11) . . . . ?
B1_1 C1_2 B6_2 B10_2 151.42(10) . . . . ?
C2_2 C1_2 B6_2 B10_2 -98.35(11) . . . . ?
B4_2 C1_2 B6_2 B10_2 1.86(13) . . . . ?
B5_2 C1_2 B6_2 B10_2 39.10(9) . . . . ?
B3_2 C1_2 B6_2 B10_2 -64.83(13) . . . . ?
B1_1 C1_2 B6_2 B11_2 -145.75(11) . . . . ?
C2_2 C1_2 B6_2 B11_2 -35.52(10) . . . . ?
B4_2 C1_2 B6_2 B11_2 64.69(13) . . . . ?
B5_2 C1_2 B6_2 B11_2 101.93(11) . . . . ?
B3_2 C1_2 B6_2 B11_2 -2.00(14) . . . . ?
C1_2 B5_2 B6_2 C2_2 -36.54(9) . . . . ?
B4_2 B5_2 B6_2 C2_2 -1.62(13) . . . . ?
B9_2 B5_2 B6_2 C2_2 62.26(12) . . . . ?
B10_2 B5_2 B6_2 C2_2 99.60(11) . . . . ?
B4_2 B5_2 B6_2 C1_2 34.92(9) . . . . ?
B9_2 B5_2 B6_2 C1_2 98.80(10) . . . . ?
B10_2 B5_2 B6_2 C1_2 136.14(10) . . . . ?
C1_2 B5_2 B6_2 B10_2 -136.14(10) . . . . ?
B4_2 B5_2 B6_2 B10_2 -101.21(11) . . . . ?
B9_2 B5_2 B6_2 B10_2 -37.34(9) . . . . ?
C1_2 B5_2 B6_2 B11_2 -98.52(11) . . . . ?
B4_2 B5_2 B6_2 B11_2 -63.59(13) . . . . ?
B9_2 B5_2 B6_2 B11_2 0.29(13) . . . . ?
B10_2 B5_2 B6_2 B11_2 37.62(10) . . . . ?
C3_2 C2_2 B7_2 B12_2 149.20(13) . . . . ?
C1_2 C2_2 B7_2 B12_2 -64.15(14) . . . . ?
B6_2 C2_2 B7_2 B12_2 2.99(16) . . . . ?
B3_2 C2_2 B7_2 B12_2 -102.32(13) . . . . ?
B11_2 C2_2 B7_2 B12_2 39.61(11) . . . . ?
C3_2 C2_2 B7_2 B11_2 109.59(14) . . . . ?
C1_2 C2_2 B7_2 B11_2 -103.76(11) . . . . ?
B6_2 C2_2 B7_2 B11_2 -36.62(11) . . . . ?
B3_2 C2_2 B7_2 B11_2 -141.92(11) . . . . ?
C3_2 C2_2 B7_2 B3_2 -108.48(14) . . . . ?
C1_2 C2_2 B7_2 B3_2 38.17(10) . . . . ?
B6_2 C2_2 B7_2 B3_2 105.31(12) . . . . ?
B11_2 C2_2 B7_2 B3_2 141.92(11) . . . . ?
C3_2 C2_2 B7_2 B8_2 -147.77(13) . . . . ?
C1_2 C2_2 B7_2 B8_2 -1.13(14) . . . . ?
B6_2 C2_2 B7_2 B8_2 66.01(13) . . . . ?
B3_2 C2_2 B7_2 B8_2 -39.29(10) . . . . ?
B11_2 C2_2 B7_2 B8_2 102.63(11) . . . . ?
C2_2 B7_2 B8_2 B3_2 38.87(9) . . . . ?
B12_2 B7_2 B8_2 B3_2 138.40(11) . . . . ?
B11_2 B7_2 B8_2 B3_2 100.85(12) . . . . ?
C2_2 B7_2 B8_2 B4_2 1.25(13) . . . . ?
B12_2 B7_2 B8_2 B4_2 100.77(11) . . . . ?
B11_2 B7_2 B8_2 B4_2 63.23(14) . . . . ?
B3_2 B7_2 B8_2 B4_2 -37.63(10) . . . . ?
C2_2 B7_2 B8_2 B9_2 -62.12(13) . . . . ?
B12_2 B7_2 B8_2 B9_2 37.40(10) . . . . ?
B11_2 B7_2 B8_2 B9_2 -0.14(15) . . . . ?
B3_2 B7_2 B8_2 B9_2 -101.00(12) . . . . ?
C2_2 B7_2 B8_2 B12_2 -99.52(11) . . . . ?
B11_2 B7_2 B8_2 B12_2 -37.54(11) . . . . ?
B3_2 B7_2 B8_2 B12_2 -138.40(11) . . . . ?
C1_2 B4_2 B8_2 B3_2 -38.67(10) . . . . ?
B5_2 B4_2 B8_2 B3_2 -100.85(11) . . . . ?
B9_2 B4_2 B8_2 B3_2 -138.09(12) . . . . ?
C1_2 B4_2 B8_2 B7_2 -0.95(13) . . . . ?
B3_2 B4_2 B8_2 B7_2 37.72(11) . . . . ?
B5_2 B4_2 B8_2 B7_2 -63.13(13) . . . . ?
B9_2 B4_2 B8_2 B7_2 -100.37(12) . . . . ?
C1_2 B4_2 B8_2 B9_2 99.42(11) . . . . ?
B3_2 B4_2 B8_2 B9_2 138.09(12) . . . . ?
B5_2 B4_2 B8_2 B9_2 37.24(10) . . . . ?
C1_2 B4_2 B8_2 B12_2 61.87(14) . . . . ?
B3_2 B4_2 B8_2 B12_2 100.54(13) . . . . ?
B5_2 B4_2 B8_2 B12_2 -0.31(15) . . . . ?
B9_2 B4_2 B8_2 B12_2 -37.55(11) . . . . ?
C1_2 B5_2 B9_2 B10_2 100.03(10) . . . . ?
B6_2 B5_2 B9_2 B10_2 37.28(9) . . . . ?
B4_2 B5_2 B9_2 B10_2 138.20(11) . . . . ?
C1_2 B5_2 B9_2 B12_2 62.32(12) . . . . ?
B6_2 B5_2 B9_2 B12_2 -0.43(13) . . . . ?
B4_2 B5_2 B9_2 B12_2 100.48(11) . . . . ?
B10_2 B5_2 B9_2 B12_2 -37.71(10) . . . . ?
C1_2 B5_2 B9_2 B8_2 -1.09(14) . . . . ?
B6_2 B5_2 B9_2 B8_2 -63.84(13) . . . . ?
B4_2 B5_2 B9_2 B8_2 37.08(10) . . . . ?
B10_2 B5_2 B9_2 B8_2 -101.12(12) . . . . ?
C1_2 B5_2 B9_2 B4_2 -38.17(9) . . . . ?
B6_2 B5_2 B9_2 B4_2 -100.92(11) . . . . ?
B10_2 B5_2 B9_2 B4_2 -138.20(11) . . . . ?
B3_2 B8_2 B9_2 B5_2 0.31(15) . . . . ?
B7_2 B8_2 B9_2 B5_2 63.59(13) . . . . ?
B4_2 B8_2 B9_2 B5_2 -37.03(10) . . . . ?
B12_2 B8_2 B9_2 B5_2 100.84(12) . . . . ?
B3_2 B8_2 B9_2 B10_2 -63.14(14) . . . . ?
B7_2 B8_2 B9_2 B10_2 0.14(14) . . . . ?
B4_2 B8_2 B9_2 B10_2 -100.49(11) . . . . ?
B12_2 B8_2 B9_2 B10_2 37.39(10) . . . . ?
B3_2 B8_2 B9_2 B12_2 -100.53(13) . . . . ?
B7_2 B8_2 B9_2 B12_2 -37.25(11) . . . . ?
B4_2 B8_2 B9_2 B12_2 -137.88(12) . . . . ?
B3_2 B8_2 B9_2 B4_2 37.34(11) . . . . ?
B7_2 B8_2 B9_2 B4_2 100.63(12) . . . . ?
B12_2 B8_2 B9_2 B4_2 137.88(12) . . . . ?
C1_2 B4_2 B9_2 B5_2 38.22(9) . . . . ?
B3_2 B4_2 B9_2 B5_2 101.04(11) . . . . ?
B8_2 B4_2 B9_2 B5_2 138.32(12) . . . . ?
C1_2 B4_2 B9_2 B10_2 0.87(13) . . . . ?
B3_2 B4_2 B9_2 B10_2 63.68(13) . . . . ?
B5_2 B4_2 B9_2 B10_2 -37.35(10) . . . . ?
B8_2 B4_2 B9_2 B10_2 100.97(12) . . . . ?
C1_2 B4_2 B9_2 B12_2 -62.50(13) . . . . ?
B3_2 B4_2 B9_2 B12_2 0.32(14) . . . . ?
B5_2 B4_2 B9_2 B12_2 -100.72(11) . . . . ?
B8_2 B4_2 B9_2 B12_2 37.60(11) . . . . ?
C1_2 B4_2 B9_2 B8_2 -100.10(12) . . . . ?
B3_2 B4_2 B9_2 B8_2 -37.28(11) . . . . ?
B5_2 B4_2 B9_2 B8_2 -138.32(12) . . . . ?
C2_2 B6_2 B10_2 B11_2 38.88(10) . . . . ?
C1_2 B6_2 B10_2 B11_2 99.60(11) . . . . ?
B5_2 B6_2 B10_2 B11_2 137.98(11) . . . . ?
C2_2 B6_2 B10_2 B9_2 -61.96(12) . . . . ?
C1_2 B6_2 B10_2 B9_2 -1.23(13) . . . . ?
B5_2 B6_2 B10_2 B9_2 37.15(9) . . . . ?
B11_2 B6_2 B10_2 B9_2 -100.84(11) . . . . ?
C2_2 B6_2 B10_2 B5_2 -99.10(11) . . . . ?
C1_2 B6_2 B10_2 B5_2 -38.38(9) . . . . ?
B11_2 B6_2 B10_2 B5_2 -137.98(11) . . . . ?
C2_2 B6_2 B10_2 B12_2 1.38(13) . . . . ?
C1_2 B6_2 B10_2 B12_2 62.10(13) . . . . ?
B5_2 B6_2 B10_2 B12_2 100.49(11) . . . . ?
B11_2 B6_2 B10_2 B12_2 -37.50(10) . . . . ?
B5_2 B9_2 B10_2 B6_2 -36.95(9) . . . . ?
B12_2 B9_2 B10_2 B6_2 100.82(11) . . . . ?
B8_2 B9_2 B10_2 B6_2 63.41(13) . . . . ?
B4_2 B9_2 B10_2 B6_2 0.23(13) . . . . ?
B5_2 B9_2 B10_2 B11_2 -100.44(11) . . . . ?
B12_2 B9_2 B10_2 B11_2 37.32(10) . . . . ?
B8_2 B9_2 B10_2 B11_2 -0.08(14) . . . . ?
B4_2 B9_2 B10_2 B11_2 -63.26(13) . . . . ?
B12_2 B9_2 B10_2 B5_2 137.77(11) . . . . ?
B8_2 B9_2 B10_2 B5_2 100.36(11) . . . . ?
B4_2 B9_2 B10_2 B5_2 37.18(9) . . . . ?
B5_2 B9_2 B10_2 B12_2 -137.77(11) . . . . ?
B8_2 B9_2 B10_2 B12_2 -37.41(10) . . . . ?
B4_2 B9_2 B10_2 B12_2 -100.58(11) . . . . ?
C1_2 B5_2 B10_2 B6_2 38.62(9) . . . . ?
B4_2 B5_2 B10_2 B6_2 100.61(11) . . . . ?
B9_2 B5_2 B10_2 B6_2 138.26(10) . . . . ?
C1_2 B5_2 B10_2 B11_2 1.08(14) . . . . ?
B6_2 B5_2 B10_2 B11_2 -37.54(10) . . . . ?
B4_2 B5_2 B10_2 B11_2 63.08(13) . . . . ?
B9_2 B5_2 B10_2 B11_2 100.72(11) . . . . ?
C1_2 B5_2 B10_2 B9_2 -99.64(11) . . . . ?
B6_2 B5_2 B10_2 B9_2 -138.26(10) . . . . ?
B4_2 B5_2 B10_2 B9_2 -37.65(10) . . . . ?
C1_2 B5_2 B10_2 B12_2 -61.95(13) . . . . ?
B6_2 B5_2 B10_2 B12_2 -100.57(11) . . . . ?
B4_2 B5_2 B10_2 B12_2 0.04(14) . . . . ?
B9_2 B5_2 B10_2 B12_2 37.69(10) . . . . ?
C3_2 C2_2 B11_2 B7_2 -110.78(15) . . . . ?
C1_2 C2_2 B11_2 B7_2 103.77(13) . . . . ?
B6_2 C2_2 B11_2 B7_2 141.66(12) . . . . ?
B3_2 C2_2 B11_2 B7_2 36.37(11) . . . . ?
C3_2 C2_2 B11_2 B12_2 -150.32(13) . . . . ?
C1_2 C2_2 B11_2 B12_2 64.23(13) . . . . ?
B6_2 C2_2 B11_2 B12_2 102.12(11) . . . . ?
B3_2 C2_2 B11_2 B12_2 -3.17(14) . . . . ?
B7_2 C2_2 B11_2 B12_2 -39.54(11) . . . . ?
C3_2 C2_2 B11_2 B10_2 146.72(13) . . . . ?
C1_2 C2_2 B11_2 B10_2 1.27(15) . . . . ?
B6_2 C2_2 B11_2 B10_2 39.16(10) . . . . ?
B3_2 C2_2 B11_2 B10_2 -66.13(14) . . . . ?
B7_2 C2_2 B11_2 B10_2 -102.50(13) . . . . ?
C3_2 C2_2 B11_2 B6_2 107.56(15) . . . . ?
C1_2 C2_2 B11_2 B6_2 -37.89(10) . . . . ?
B3_2 C2_2 B11_2 B6_2 -105.29(11) . . . . ?
B7_2 C2_2 B11_2 B6_2 -141.66(12) . . . . ?
B12_2 B7_2 B11_2 C2_2 -134.84(11) . . . . ?
B3_2 B7_2 B11_2 C2_2 -33.78(11) . . . . ?
B8_2 B7_2 B11_2 C2_2 -97.08(12) . . . . ?
C2_2 B7_2 B11_2 B12_2 134.84(11) . . . . ?
B3_2 B7_2 B11_2 B12_2 101.07(13) . . . . ?
B8_2 B7_2 B11_2 B12_2 37.77(11) . . . . ?
C2_2 B7_2 B11_2 B10_2 97.17(11) . . . . ?
B12_2 B7_2 B11_2 B10_2 -37.67(10) . . . . ?
B3_2 B7_2 B11_2 B10_2 63.39(15) . . . . ?
B8_2 B7_2 B11_2 B10_2 0.09(15) . . . . ?
C2_2 B7_2 B11_2 B6_2 33.85(10) . . . . ?
B12_2 B7_2 B11_2 B6_2 -101.00(12) . . . . ?
B3_2 B7_2 B11_2 B6_2 0.07(16) . . . . ?
B8_2 B7_2 B11_2 B6_2 -63.23(14) . . . . ?
B6_2 B10_2 B11_2 C2_2 -38.61(10) . . . . ?
B9_2 B10_2 B11_2 C2_2 61.78(13) . . . . ?
B5_2 B10_2 B11_2 C2_2 -1.41(15) . . . . ?
B12_2 B10_2 B11_2 C2_2 99.23(12) . . . . ?
B6_2 B10_2 B11_2 B7_2 -100.40(12) . . . . ?
B9_2 B10_2 B11_2 B7_2 0.00(14) . . . . ?
B5_2 B10_2 B11_2 B7_2 -63.19(14) . . . . ?
B12_2 B10_2 B11_2 B7_2 37.45(10) . . . . ?
B6_2 B10_2 B11_2 B12_2 -137.85(11) . . . . ?
B9_2 B10_2 B11_2 B12_2 -37.45(10) . . . . ?
B5_2 B10_2 B11_2 B12_2 -100.64(11) . . . . ?
B9_2 B10_2 B11_2 B6_2 100.39(11) . . . . ?
B5_2 B10_2 B11_2 B6_2 37.20(10) . . . . ?
B12_2 B10_2 B11_2 B6_2 137.85(11) . . . . ?
C1_2 B6_2 B11_2 C2_2 35.08(10) . . . . ?
B5_2 B6_2 B11_2 C2_2 97.29(11) . . . . ?
B10_2 B6_2 B11_2 C2_2 135.22(11) . . . . ?
C2_2 B6_2 B11_2 B7_2 -33.93(11) . . . . ?
C1_2 B6_2 B11_2 B7_2 1.14(14) . . . . ?
B5_2 B6_2 B11_2 B7_2 63.36(14) . . . . ?
B10_2 B6_2 B11_2 B7_2 101.29(13) . . . . ?
C2_2 B6_2 B11_2 B12_2 -97.32(12) . . . . ?
C1_2 B6_2 B11_2 B12_2 -62.24(13) . . . . ?
B5_2 B6_2 B11_2 B12_2 -0.03(14) . . . . ?
B10_2 B6_2 B11_2 B12_2 37.90(10) . . . . ?
C2_2 B6_2 B11_2 B10_2 -135.22(11) . . . . ?
C1_2 B6_2 B11_2 B10_2 -100.15(11) . . . . ?
B5_2 B6_2 B11_2 B10_2 -37.93(10) . . . . ?
C2_2 B7_2 B12_2 B11_2 -39.18(11) . . . . ?
B3_2 B7_2 B12_2 B11_2 -100.95(13) . . . . ?
B8_2 B7_2 B12_2 B11_2 -138.13(11) . . . . ?
C2_2 B7_2 B12_2 B10_2 -1.95(15) . . . . ?
B11_2 B7_2 B12_2 B10_2 37.23(10) . . . . ?
B3_2 B7_2 B12_2 B10_2 -63.72(15) . . . . ?
B8_2 B7_2 B12_2 B10_2 -100.89(12) . . . . ?
C2_2 B7_2 B12_2 B9_2 61.35(14) . . . . ?
B11_2 B7_2 B12_2 B9_2 100.53(12) . . . . ?
B3_2 B7_2 B12_2 B9_2 -0.42(16) . . . . ?
B8_2 B7_2 B12_2 B9_2 -37.59(11) . . . . ?
C2_2 B7_2 B12_2 B8_2 98.94(12) . . . . ?
B11_2 B7_2 B12_2 B8_2 138.13(11) . . . . ?
B3_2 B7_2 B12_2 B8_2 37.17(11) . . . . ?
C2_2 B11_2 B12_2 B7_2 39.04(10) . . . . ?
B10_2 B11_2 B12_2 B7_2 138.19(11) . . . . ?
B6_2 B11_2 B12_2 B7_2 100.57(12) . . . . ?
C2_2 B11_2 B12_2 B10_2 -99.15(11) . . . . ?
B7_2 B11_2 B12_2 B10_2 -138.19(11) . . . . ?
B6_2 B11_2 B12_2 B10_2 -37.63(10) . . . . ?
C2_2 B11_2 B12_2 B9_2 -61.76(12) . . . . ?
B7_2 B11_2 B12_2 B9_2 -100.81(11) . . . . ?
B10_2 B11_2 B12_2 B9_2 37.39(10) . . . . ?
B6_2 B11_2 B12_2 B9_2 -0.24(14) . . . . ?
C2_2 B11_2 B12_2 B8_2 1.66(14) . . . . ?
B7_2 B11_2 B12_2 B8_2 -37.38(10) . . . . ?
B10_2 B11_2 B12_2 B8_2 100.81(12) . . . . ?
B6_2 B11_2 B12_2 B8_2 63.18(13) . . . . ?
B6_2 B10_2 B12_2 B7_2 0.36(15) . . . . ?
B11_2 B10_2 B12_2 B7_2 -37.34(11) . . . . ?
B9_2 B10_2 B12_2 B7_2 100.72(12) . . . . ?
B5_2 B10_2 B12_2 B7_2 63.10(14) . . . . ?
B6_2 B10_2 B12_2 B11_2 37.70(10) . . . . ?
B9_2 B10_2 B12_2 B11_2 138.05(11) . . . . ?
B5_2 B10_2 B12_2 B11_2 100.43(11) . . . . ?
B6_2 B10_2 B12_2 B9_2 -100.36(11) . . . . ?
B11_2 B10_2 B12_2 B9_2 -138.05(11) . . . . ?
B5_2 B10_2 B12_2 B9_2 -37.62(10) . . . . ?
B6_2 B10_2 B12_2 B8_2 -62.97(14) . . . . ?
B11_2 B10_2 B12_2 B8_2 -100.67(12) . . . . ?
B9_2 B10_2 B12_2 B8_2 37.39(11) . . . . ?
B5_2 B10_2 B12_2 B8_2 -0.23(15) . . . . ?
B5_2 B9_2 B12_2 B7_2 -62.94(14) . . . . ?
B10_2 B9_2 B12_2 B7_2 -100.67(13) . . . . ?
B8_2 B9_2 B12_2 B7_2 37.54(11) . . . . ?
B4_2 B9_2 B12_2 B7_2 0.06(15) . . . . ?
B5_2 B9_2 B12_2 B11_2 0.41(13) . . . . ?
B10_2 B9_2 B12_2 B11_2 -37.32(10) . . . . ?
B8_2 B9_2 B12_2 B11_2 100.89(12) . . . . ?
B4_2 B9_2 B12_2 B11_2 63.42(13) . . . . ?
B5_2 B9_2 B12_2 B10_2 37.73(10) . . . . ?
B8_2 B9_2 B12_2 B10_2 138.21(12) . . . . ?
B4_2 B9_2 B12_2 B10_2 100.74(11) . . . . ?
B5_2 B9_2 B12_2 B8_2 -100.48(12) . . . . ?
B10_2 B9_2 B12_2 B8_2 -138.21(12) . . . . ?
B4_2 B9_2 B12_2 B8_2 -37.48(10) . . . . ?
B3_2 B8_2 B12_2 B7_2 -37.13(11) . . . . ?
B4_2 B8_2 B12_2 B7_2 -100.26(13) . . . . ?
B9_2 B8_2 B12_2 B7_2 -137.92(12) . . . . ?
B3_2 B8_2 B12_2 B11_2 0.28(15) . . . . ?
B7_2 B8_2 B12_2 B11_2 37.42(11) . . . . ?
B4_2 B8_2 B12_2 B11_2 -62.84(14) . . . . ?
B9_2 B8_2 B12_2 B11_2 -100.51(12) . . . . ?
B3_2 B8_2 B12_2 B10_2 63.46(14) . . . . ?
B7_2 B8_2 B12_2 B10_2 100.59(13) . . . . ?
B4_2 B8_2 B12_2 B10_2 0.34(16) . . . . ?
B9_2 B8_2 B12_2 B10_2 -37.33(11) . . . . ?
B3_2 B8_2 B12_2 B9_2 100.79(12) . . . . ?
B7_2 B8_2 B12_2 B9_2 137.92(12) . . . . ?
B4_2 B8_2 B12_2 B9_2 37.66(11) . . . . ?
C3_2 C2_2 B3_2 C1_2 -109.50(13) . . . . ?
B6_2 C2_2 B3_2 C1_2 34.57(10) . . . . ?
B7_2 C2_2 B3_2 C1_2 139.30(11) . . . . ?
B11_2 C2_2 B3_2 C1_2 103.00(11) . . . . ?
C3_2 C2_2 B3_2 B8_2 150.85(12) . . . . ?
C1_2 C2_2 B3_2 B8_2 -99.65(11) . . . . ?
B6_2 C2_2 B3_2 B8_2 -65.08(14) . . . . ?
B7_2 C2_2 B3_2 B8_2 39.65(10) . . . . ?
B11_2 C2_2 B3_2 B8_2 3.35(14) . . . . ?
C3_2 C2_2 B3_2 B4_2 -146.17(12) . . . . ?
C1_2 C2_2 B3_2 B4_2 -36.67(9) . . . . ?
B6_2 C2_2 B3_2 B4_2 -2.10(14) . . . . ?
B7_2 C2_2 B3_2 B4_2 102.63(11) . . . . ?
B11_2 C2_2 B3_2 B4_2 66.34(13) . . . . ?
C3_2 C2_2 B3_2 B7_2 111.20(14) . . . . ?
C1_2 C2_2 B3_2 B7_2 -139.30(11) . . . . ?
B6_2 C2_2 B3_2 B7_2 -104.73(12) . . . . ?
B11_2 C2_2 B3_2 B7_2 -36.29(11) . . . . ?
B1_1 C1_2 B3_2 C2_2 110.43(12) . . . . ?
B4_2 C1_2 B3_2 C2_2 -137.54(10) . . . . ?
B5_2 C1_2 B3_2 C2_2 -99.94(11) . . . . ?
B6_2 C1_2 B3_2 C2_2 -33.55(10) . . . . ?
B1_1 C1_2 B3_2 B8_2 -150.95(11) . . . . ?
C2_2 C1_2 B3_2 B8_2 98.61(12) . . . . ?
B4_2 C1_2 B3_2 B8_2 -38.92(11) . . . . ?
B5_2 C1_2 B3_2 B8_2 -1.32(14) . . . . ?
B6_2 C1_2 B3_2 B8_2 65.06(14) . . . . ?
B1_1 C1_2 B3_2 B4_2 -112.03(12) . . . . ?
C2_2 C1_2 B3_2 B4_2 137.54(10) . . . . ?
B5_2 C1_2 B3_2 B4_2 37.60(10) . . . . ?
B6_2 C1_2 B3_2 B4_2 103.98(11) . . . . ?
B1_1 C1_2 B3_2 B7_2 146.02(11) . . . . ?
C2_2 C1_2 B3_2 B7_2 35.59(11) . . . . ?
B4_2 C1_2 B3_2 B7_2 -101.95(12) . . . . ?
B5_2 C1_2 B3_2 B7_2 -64.35(14) . . . . ?
B6_2 C1_2 B3_2 B7_2 2.03(15) . . . . ?
B7_2 B8_2 B3_2 C2_2 -39.05(10) . . . . ?
B4_2 B8_2 B3_2 C2_2 98.60(11) . . . . ?
B9_2 B8_2 B3_2 C2_2 61.11(14) . . . . ?
B12_2 B8_2 B3_2 C2_2 -2.12(14) . . . . ?
B7_2 B8_2 B3_2 C1_2 -99.57(12) . . . . ?
B4_2 B8_2 B3_2 C1_2 38.08(10) . . . . ?
B9_2 B8_2 B3_2 C1_2 0.58(15) . . . . ?
B12_2 B8_2 B3_2 C1_2 -62.64(14) . . . . ?
B7_2 B8_2 B3_2 B4_2 -137.65(11) . . . . ?
B9_2 B8_2 B3_2 B4_2 -37.50(11) . . . . ?
B12_2 B8_2 B3_2 B4_2 -100.72(12) . . . . ?
B4_2 B8_2 B3_2 B7_2 137.65(11) . . . . ?
B9_2 B8_2 B3_2 B7_2 100.16(12) . . . . ?
B12_2 B8_2 B3_2 B7_2 36.93(11) . . . . ?
C1_2 B4_2 B3_2 C2_2 36.33(9) . . . . ?
B5_2 B4_2 B3_2 C2_2 0.95(13) . . . . ?
B8_2 B4_2 B3_2 C2_2 -99.81(11) . . . . ?
B9_2 B4_2 B3_2 C2_2 -62.36(13) . . . . ?
B5_2 B4_2 B3_2 C1_2 -35.37(9) . . . . ?
B8_2 B4_2 B3_2 C1_2 -136.14(11) . . . . ?
B9_2 B4_2 B3_2 C1_2 -98.69(11) . . . . ?
C1_2 B4_2 B3_2 B8_2 136.14(11) . . . . ?
B5_2 B4_2 B3_2 B8_2 100.77(11) . . . . ?
B9_2 B4_2 B3_2 B8_2 37.45(10) . . . . ?
C1_2 B4_2 B3_2 B7_2 98.11(12) . . . . ?
B5_2 B4_2 B3_2 B7_2 62.73(14) . . . . ?
B8_2 B4_2 B3_2 B7_2 -38.03(11) . . . . ?
B9_2 B4_2 B3_2 B7_2 -0.58(15) . . . . ?
B12_2 B7_2 B3_2 C2_2 97.46(12) . . . . ?
B11_2 B7_2 B3_2 C2_2 33.88(11) . . . . ?
B8_2 B7_2 B3_2 C2_2 134.97(11) . . . . ?
C2_2 B7_2 B3_2 C1_2 -35.13(10) . . . . ?
B12_2 B7_2 B3_2 C1_2 62.33(15) . . . . ?
B11_2 B7_2 B3_2 C1_2 -1.25(16) . . . . ?
B8_2 B7_2 B3_2 C1_2 99.84(12) . . . . ?
C2_2 B7_2 B3_2 B8_2 -134.97(11) . . . . ?
B12_2 B7_2 B3_2 B8_2 -37.51(11) . . . . ?
B11_2 B7_2 B3_2 B8_2 -101.09(12) . . . . ?
C2_2 B7_2 B3_2 B4_2 -96.83(11) . . . . ?
B12_2 B7_2 B3_2 B4_2 0.63(16) . . . . ?
B11_2 B7_2 B3_2 B4_2 -62.95(15) . . . . ?
B8_2 B7_2 B3_2 B4_2 38.14(11) . . . . ?
C12_1 B1_1 O1_3 C2_3 54.17(16) . . . . ?
C1_1 B1_1 O1_3 C2_3 -57.27(17) . . . . ?
C1_2 B1_1 O1_3 C2_3 177.97(12) . . . . ?
B1_1 O1_3 C2_3 C3_3 6.7(2) . . . . ?
B1_1 O1_3 C2_3 C1_3 -172.35(11) . . . . ?
C3_4 C1_4 C2_4 C3_4 -0.2(3) 2_775 . . . ?
C1_4 C2_4 C3_4 C1_4 0.2(3) . . . 2_775 ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.052



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7tBuCN
_database_code_depnum_ccdc_archive 'CCDC 2172389'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H25 B Br N'
_chemical_formula_sum            'C25 H25 B Br N'
_chemical_formula_weight         430.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.21770(10)
_cell_length_b                   10.26020(10)
_cell_length_c                   13.27930(10)
_cell_angle_alpha                107.9320(10)
_cell_angle_beta                 90.2350(10)
_cell_angle_gamma                114.5950(10)
_cell_volume                     1073.71(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33749
_cell_measurement_theta_min      3.5260
_cell_measurement_theta_max      74.6690

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.660
_shelx_estimated_absorpt_T_min   0.568
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41086
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.540
_diffrn_reflns_theta_max         72.107
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4171
_reflns_number_gt                4092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+0.9959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4171
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.5339(2) 0.7640(2) 0.63667(14) 0.0141(3) Uani 1 1 d . . . . .
Br1_1 Br 0.50672(2) 0.76110(2) 0.48156(2) 0.02060(7) Uani 1 1 d . . . . .
C2_1 C 0.5159(2) 1.02626(19) 0.69723(14) 0.0183(3) Uani 1 1 d . . . . .
H2_1 H 0.489063 1.009737 0.623783 0.022 Uiso 1 1 calc R U . . .
C3_1 C 0.5246(2) 1.1582(2) 0.77427(15) 0.0222(4) Uani 1 1 d . . . . .
H3_1 H 0.502270 1.229233 0.753129 0.027 Uiso 1 1 calc R U . . .
C4_1 C 0.5657(2) 1.18555(19) 0.88159(15) 0.0220(4) Uani 1 1 d . . . . .
H4_1 H 0.571631 1.275206 0.934478 0.026 Uiso 1 1 calc R U . . .
C5_1 C 0.5983(2) 1.08081(18) 0.91138(13) 0.0183(3) Uani 1 1 d . . . . .
H5_1 H 0.628938 1.100733 0.984939 0.022 Uiso 1 1 calc R U . . .
C6_1 C 0.58661(18) 0.94613(18) 0.83462(13) 0.0145(3) Uani 1 1 d . . . . .
C7_1 C 0.62058(19) 0.83710(18) 0.87228(13) 0.0149(3) Uani 1 1 d . . . . .
C8_1 C 0.7578(2) 0.89124(19) 0.94682(13) 0.0191(3) Uani 1 1 d . . . . .
H8_1 H 0.828249 0.997216 0.972678 0.023 Uiso 1 1 calc R U . . .
C9_1 C 0.7934(2) 0.7939(2) 0.98392(14) 0.0222(4) Uani 1 1 d . . . . .
H9_1 H 0.887170 0.833246 1.034783 0.027 Uiso 1 1 calc R U . . .
C10_1 C 0.6919(2) 0.6389(2) 0.94656(14) 0.0218(4) Uani 1 1 d . . . . .
H10_1 H 0.717157 0.571318 0.970238 0.026 Uiso 1 1 calc R U . . .
C11_1 C 0.5528(2) 0.58306(19) 0.87418(14) 0.0182(3) Uani 1 1 d . . . . .
H11_1 H 0.482388 0.477075 0.849783 0.022 Uiso 1 1 calc R U . . .
C12_1 C 0.51470(19) 0.67990(18) 0.83670(13) 0.0147(3) Uani 1 1 d . . . . .
C13_1 C 0.36072(19) 0.62015(18) 0.75918(13) 0.0151(3) Uani 1 1 d . . . . .
H13_1 H 0.321883 0.700981 0.781064 0.018 Uiso 1 1 calc R U . . .
C14_1 C 0.39846(19) 0.60690(18) 0.64440(13) 0.0158(3) Uani 1 1 d . . . . .
H14A_1 H 0.298053 0.575138 0.596771 0.019 Uiso 1 1 calc R U . . .
H14B_1 H 0.435909 0.526567 0.618489 0.019 Uiso 1 1 calc R U . . .
C1_1 C 0.54536(18) 0.91763(17) 0.72453(13) 0.0140(3) Uani 1 1 d . . . . .
C1_2 C 0.22496(19) 0.47744(19) 0.76822(13) 0.0168(3) Uani 1 1 d . . . . .
C2_2 C 0.1311(2) 0.4932(2) 0.84936(14) 0.0224(4) Uani 1 1 d . . . . .
H2_2 H 0.156782 0.591657 0.899218 0.027 Uiso 1 1 calc R U . . .
C3_2 C 0.0013(2) 0.3676(2) 0.85828(16) 0.0282(4) Uani 1 1 d . . . . .
H3_2 H -0.061351 0.380427 0.913880 0.034 Uiso 1 1 calc R U . . .
C4_2 C -0.0374(2) 0.2235(2) 0.78631(16) 0.0282(4) Uani 1 1 d . . . . .
H4_2 H -0.127143 0.137289 0.791647 0.034 Uiso 1 1 calc R U . . .
C5_2 C 0.0554(2) 0.2064(2) 0.70703(16) 0.0299(4) Uani 1 1 d . . . . .
H5_2 H 0.029602 0.107579 0.657767 0.036 Uiso 1 1 calc R U . . .
C6_2 C 0.1867(2) 0.3320(2) 0.69793(15) 0.0238(4) Uani 1 1 d . . . . .
H6_2 H 0.250457 0.317947 0.643277 0.029 Uiso 1 1 calc R U . . .
N1_3 N 0.70545(16) 0.76349(15) 0.64792(11) 0.0163(3) Uani 1 1 d . . . . .
C2_3 C 0.9777(2) 0.7434(2) 0.66418(15) 0.0237(4) Uani 1 1 d . . . . .
C3_3 C 0.9310(3) 0.5813(2) 0.66355(19) 0.0354(5) Uani 1 1 d . . . . .
H3A_3 H 0.858607 0.507521 0.597119 0.053 Uiso 1 1 calc R U . . .
H3B_3 H 0.876140 0.566793 0.725033 0.053 Uiso 1 1 calc R U . . .
H3C_3 H 1.028585 0.565927 0.668107 0.053 Uiso 1 1 calc R U . . .
C4_3 C 1.0833(2) 0.8631(2) 0.77007(15) 0.0288(4) Uani 1 1 d . . . . .
H4A_3 H 1.185741 0.856538 0.777188 0.043 Uiso 1 1 calc R U . . .
H4B_3 H 1.026911 0.843884 0.830135 0.043 Uiso 1 1 calc R U . . .
H4C_3 H 1.104711 0.965110 0.770376 0.043 Uiso 1 1 calc R U . . .
C5_3 C 1.0616(2) 0.7706(3) 0.56798(17) 0.0347(5) Uani 1 1 d . . . . .
H5A_3 H 0.991169 0.694316 0.501503 0.052 Uiso 1 1 calc R U . . .
H5B_3 H 1.163243 0.762142 0.572875 0.052 Uiso 1 1 calc R U . . .
H5C_3 H 1.084001 0.872824 0.568151 0.052 Uiso 1 1 calc R U . . .
C1_3 C 0.8252(2) 0.75736(19) 0.65520(13) 0.0190(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 N1_3 1.590(2) . ?
B1_1 C1_1 1.608(2) . ?
B1_1 C14_1 1.611(2) . ?
B1_1 Br1_1 2.0634(18) . ?
C2_1 C3_1 1.393(2) . ?
C2_1 C1_1 1.395(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.384(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.390(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.403(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C1_1 1.417(2) . ?
C6_1 C7_1 1.495(2) . ?
C7_1 C8_1 1.398(2) . ?
C7_1 C12_1 1.412(2) . ?
C8_1 C9_1 1.387(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.386(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.391(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.397(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.525(2) . ?
C13_1 C1_2 1.519(2) . ?
C13_1 C14_1 1.542(2) . ?
C13_1 H13_1 1.0000 . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C1_2 C6_2 1.387(2) . ?
C1_2 C2_2 1.397(2) . ?
C2_2 C3_2 1.385(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.384(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.375(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.392(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
N1_3 C1_3 1.136(2) . ?
C2_3 C1_3 1.479(2) . ?
C2_3 C3_3 1.532(3) . ?
C2_3 C5_3 1.535(3) . ?
C2_3 C4_3 1.538(2) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?

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
N1_3 B1_1 C1_1 107.82(13) . . ?
N1_3 B1_1 C14_1 108.61(13) . . ?
C1_1 B1_1 C14_1 115.82(13) . . ?
N1_3 B1_1 Br1_1 101.84(10) . . ?
C1_1 B1_1 Br1_1 113.05(11) . . ?
C14_1 B1_1 Br1_1 108.70(11) . . ?
C3_1 C2_1 C1_1 122.10(16) . . ?
C3_1 C2_1 H2_1 118.9 . . ?
C1_1 C2_1 H2_1 118.9 . . ?
C4_1 C3_1 C2_1 119.89(16) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C3_1 C4_1 C5_1 119.46(16) . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C4_1 C5_1 C6_1 121.08(16) . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C5_1 C6_1 C1_1 119.79(15) . . ?
C5_1 C6_1 C7_1 118.35(15) . . ?
C1_1 C6_1 C7_1 121.86(14) . . ?
C8_1 C7_1 C12_1 118.59(15) . . ?
C8_1 C7_1 C6_1 119.77(15) . . ?
C12_1 C7_1 C6_1 121.61(14) . . ?
C9_1 C8_1 C7_1 121.55(16) . . ?
C9_1 C8_1 H8_1 119.2 . . ?
C7_1 C8_1 H8_1 119.2 . . ?
C10_1 C9_1 C8_1 119.80(16) . . ?
C10_1 C9_1 H9_1 120.1 . . ?
C8_1 C9_1 H9_1 120.1 . . ?
C9_1 C10_1 C11_1 119.60(16) . . ?
C9_1 C10_1 H10_1 120.2 . . ?
C11_1 C10_1 H10_1 120.2 . . ?
C10_1 C11_1 C12_1 121.23(16) . . ?
C10_1 C11_1 H11_1 119.4 . . ?
C12_1 C11_1 H11_1 119.4 . . ?
C11_1 C12_1 C7_1 119.19(15) . . ?
C11_1 C12_1 C13_1 121.58(14) . . ?
C7_1 C12_1 C13_1 119.23(14) . . ?
C1_2 C13_1 C12_1 113.40(13) . . ?
C1_2 C13_1 C14_1 114.40(13) . . ?
C12_1 C13_1 C14_1 110.64(13) . . ?
C1_2 C13_1 H13_1 105.9 . . ?
C12_1 C13_1 H13_1 105.9 . . ?
C14_1 C13_1 H13_1 105.9 . . ?
C13_1 C14_1 B1_1 112.95(13) . . ?
C13_1 C14_1 H14A_1 109.0 . . ?
B1_1 C14_1 H14A_1 109.0 . . ?
C13_1 C14_1 H14B_1 109.0 . . ?
B1_1 C14_1 H14B_1 109.0 . . ?
H14A_1 C14_1 H14B_1 107.8 . . ?
C2_1 C1_1 C6_1 117.65(14) . . ?
C2_1 C1_1 B1_1 122.68(14) . . ?
C6_1 C1_1 B1_1 119.67(14) . . ?
C6_2 C1_2 C2_2 118.19(16) . . ?
C6_2 C1_2 C13_1 123.14(15) . . ?
C2_2 C1_2 C13_1 118.65(15) . . ?
C3_2 C2_2 C1_2 121.06(17) . . ?
C3_2 C2_2 H2_2 119.5 . . ?
C1_2 C2_2 H2_2 119.5 . . ?
C4_2 C3_2 C2_2 120.09(18) . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 119.35(17) . . ?
C5_2 C4_2 H4_2 120.3 . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C4_2 C5_2 C6_2 120.90(18) . . ?
C4_2 C5_2 H5_2 119.6 . . ?
C6_2 C5_2 H5_2 119.6 . . ?
C1_2 C6_2 C5_2 120.39(17) . . ?
C1_2 C6_2 H6_2 119.8 . . ?
C5_2 C6_2 H6_2 119.8 . . ?
C1_3 N1_3 B1_1 177.42(16) . . ?
C1_3 C2_3 C3_3 106.46(15) . . ?
C1_3 C2_3 C5_3 108.44(15) . . ?
C3_3 C2_3 C5_3 111.36(17) . . ?
C1_3 C2_3 C4_3 108.16(14) . . ?
C3_3 C2_3 C4_3 111.23(16) . . ?
C5_3 C2_3 C4_3 110.99(16) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
N1_3 C1_3 C2_3 177.89(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_1 C2_1 C3_1 C4_1 0.9(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.1(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -1.4(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.8(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -178.98(15) . . . . ?
C5_1 C6_1 C7_1 C8_1 -47.0(2) . . . . ?
C1_1 C6_1 C7_1 C8_1 132.23(17) . . . . ?
C5_1 C6_1 C7_1 C12_1 131.16(17) . . . . ?
C1_1 C6_1 C7_1 C12_1 -49.6(2) . . . . ?
C12_1 C7_1 C8_1 C9_1 1.7(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 179.88(15) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.2(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 -1.7(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 1.2(3) . . . . ?
C10_1 C11_1 C12_1 C7_1 0.7(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 -178.70(16) . . . . ?
C8_1 C7_1 C12_1 C11_1 -2.1(2) . . . . ?
C6_1 C7_1 C12_1 C11_1 179.73(15) . . . . ?
C8_1 C7_1 C12_1 C13_1 177.32(15) . . . . ?
C6_1 C7_1 C12_1 C13_1 -0.9(2) . . . . ?
C11_1 C12_1 C13_1 C1_2 27.2(2) . . . . ?
C7_1 C12_1 C13_1 C1_2 -152.21(15) . . . . ?
C11_1 C12_1 C13_1 C14_1 -102.92(17) . . . . ?
C7_1 C12_1 C13_1 C14_1 77.71(18) . . . . ?
C1_2 C13_1 C14_1 B1_1 175.81(13) . . . . ?
C12_1 C13_1 C14_1 B1_1 -54.64(17) . . . . ?
N1_3 B1_1 C14_1 C13_1 93.25(15) . . . . ?
C1_1 B1_1 C14_1 C13_1 -28.19(19) . . . . ?
Br1_1 B1_1 C14_1 C13_1 -156.72(11) . . . . ?
C3_1 C2_1 C1_1 C6_1 -0.6(2) . . . . ?
C3_1 C2_1 C1_1 B1_1 179.30(16) . . . . ?
C5_1 C6_1 C1_1 C2_1 -0.7(2) . . . . ?
C7_1 C6_1 C1_1 C2_1 -179.96(15) . . . . ?
C5_1 C6_1 C1_1 B1_1 179.37(14) . . . . ?
C7_1 C6_1 C1_1 B1_1 0.1(2) . . . . ?
N1_3 B1_1 C1_1 C2_1 120.65(16) . . . . ?
C14_1 B1_1 C1_1 C2_1 -117.48(17) . . . . ?
Br1_1 B1_1 C1_1 C2_1 8.9(2) . . . . ?
N1_3 B1_1 C1_1 C6_1 -59.45(18) . . . . ?
C14_1 B1_1 C1_1 C6_1 62.41(19) . . . . ?
Br1_1 B1_1 C1_1 C6_1 -171.23(11) . . . . ?
C12_1 C13_1 C1_2 C6_2 -100.25(19) . . . . ?
C14_1 C13_1 C1_2 C6_2 27.9(2) . . . . ?
C12_1 C13_1 C1_2 C2_2 81.48(19) . . . . ?
C14_1 C13_1 C1_2 C2_2 -150.35(15) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.3(3) . . . . ?
C13_1 C1_2 C2_2 C3_2 177.03(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.1(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.8(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.4(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.7(3) . . . . ?
C13_1 C1_2 C6_2 C5_2 -176.57(17) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.9(3) . . . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.056



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2DMAP
_database_code_depnum_ccdc_archive 'CCDC 2172390'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H31 B11 N2, C6 H6'
_chemical_formula_sum            'C28 H37 B11 N2'
_chemical_formula_weight         520.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6036(3)
_cell_length_b                   13.3357(2)
_cell_length_c                   16.4811(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.337(2)
_cell_angle_gamma                90
_cell_volume                     2971.63(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9743
_cell_measurement_theta_min      4.6880
_cell_measurement_theta_max      76.2830

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    0.450
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24182
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.269
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5849
_reflns_number_gt                5159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+1.1072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5849
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.79829(11) 0.76985(11) 0.57785(9) 0.0184(3) Uani 1 1 d . . . . .
C1_1 C 0.75612(10) 0.84846(10) 0.64211(8) 0.0193(3) Uani 1 1 d . . . . .
C2_1 C 0.79388(10) 0.88775(10) 0.71803(8) 0.0209(3) Uani 1 1 d . . . . .
H2_1 H 0.857943 0.868178 0.741454 0.025 Uiso 1 1 calc R U . . .
C3_1 C 0.73927(11) 0.95509(10) 0.75997(9) 0.0233(3) Uani 1 1 d . . . . .
H3_1 H 0.766574 0.980746 0.811346 0.028 Uiso 1 1 calc R U . . .
C4_1 C 0.64534(11) 0.98490(11) 0.72719(9) 0.0253(3) Uani 1 1 d . . . . .
H4_1 H 0.608173 1.030109 0.756279 0.030 Uiso 1 1 calc R U . . .
C5_1 C 0.60588(11) 0.94798(10) 0.65119(9) 0.0239(3) Uani 1 1 d . . . . .
H5_1 H 0.541902 0.968197 0.628032 0.029 Uiso 1 1 calc R U . . .
C6_1 C 0.66115(10) 0.88128(10) 0.60969(8) 0.0203(3) Uani 1 1 d . . . . .
C7_1 C 0.63158(10) 0.83555(10) 0.52888(8) 0.0213(3) Uani 1 1 d . . . . .
C8_1 C 0.54459(11) 0.85429(11) 0.47805(9) 0.0261(3) Uani 1 1 d . . . . .
H8_1 H 0.497021 0.900154 0.494271 0.031 Uiso 1 1 calc R U . . .
C9_1 C 0.52823(11) 0.80496(12) 0.40314(9) 0.0293(3) Uani 1 1 d . . . . .
H9_1 H 0.469465 0.817443 0.367835 0.035 Uiso 1 1 calc R U . . .
C10_1 C 0.59787(11) 0.73764(11) 0.38026(9) 0.0274(3) Uani 1 1 d . . . . .
H10_1 H 0.586536 0.703854 0.329333 0.033 Uiso 1 1 calc R U . . .
C11_1 C 0.68469(11) 0.71929(11) 0.43183(9) 0.0233(3) Uani 1 1 d . . . . .
H11_1 H 0.731376 0.672436 0.415624 0.028 Uiso 1 1 calc R U . . .
C12_1 C 0.70415(10) 0.76856(10) 0.50677(8) 0.0203(3) Uani 1 1 d . . . . .
C1_2 C 0.83568(10) 0.65682(10) 0.61705(8) 0.0184(3) Uani 1 1 d . . . . .
C2_2 C 0.75885(10) 0.58362(10) 0.66477(8) 0.0216(3) Uani 1 1 d . . . . .
C3_2 C 0.65527(11) 0.62112(12) 0.67266(10) 0.0293(3) Uani 1 1 d . . . . .
H3A_2 H 0.627406 0.650958 0.620817 0.044 Uiso 1 1 calc R U . . .
H3B_2 H 0.657678 0.671757 0.715926 0.044 Uiso 1 1 calc R U . . .
H3C_2 H 0.613690 0.564931 0.686325 0.044 Uiso 1 1 calc R U . . .
B4_2 B 0.91200(12) 0.57994(12) 0.56769(9) 0.0206(3) Uani 1 1 d . . . . .
H4_2 H 0.941923 0.601841 0.509577 0.026(4) Uiso 1 1 calc R . . . .
B5_2 B 0.78621(12) 0.54862(12) 0.56994(9) 0.0215(3) Uani 1 1 d . . . . .
H5_2 H 0.731709 0.550182 0.513816 0.034(5) Uiso 1 1 calc R . . . .
B6_2 B 0.85505(12) 0.64048(12) 0.72258(9) 0.0219(3) Uani 1 1 d . . . . .
H6_2 H 0.846131 0.702445 0.767044 0.034(5) Uiso 1 1 calc R . . . .
B7_2 B 0.82061(13) 0.51515(12) 0.74220(10) 0.0241(3) Uani 1 1 d . . . . .
H7_2 H 0.788993 0.494073 0.799774 0.047(6) Uiso 1 1 calc R . . . .
B8_2 B 0.94722(12) 0.54676(12) 0.74076(10) 0.0230(3) Uani 1 1 d . . . . .
H8_2 H 1.000638 0.546444 0.797568 0.036(5) Uiso 1 1 calc R . . . .
B9_2 B 0.98286(12) 0.50871(12) 0.64458(10) 0.0220(3) Uani 1 1 d . . . . .
H9_2 H 1.059890 0.483121 0.637610 0.030(5) Uiso 1 1 calc R . . . .
B10_2 B 0.87795(12) 0.45413(12) 0.58715(9) 0.0217(3) Uani 1 1 d . . . . .
H10_2 H 0.885356 0.392424 0.542125 0.029(4) Uiso 1 1 calc R . . . .
B11_2 B 0.77848(12) 0.45842(12) 0.64782(10) 0.0232(3) Uani 1 1 d . . . . .
H11_2 H 0.719090 0.399881 0.643073 0.042(5) Uiso 1 1 calc R . . . .
B12_2 B 0.89999(12) 0.43334(12) 0.69451(9) 0.0220(3) Uani 1 1 d . . . . .
H12_2 H 0.922116 0.358099 0.720654 0.031(5) Uiso 1 1 calc R . . . .
B3_2 B 0.95460(12) 0.63688(12) 0.66210(10) 0.0213(3) Uani 1 1 d . . . . .
H3_2 H 1.012828 0.696612 0.666696 0.036(5) Uiso 1 1 calc R . . . .
N1_3 N 0.89392(9) 0.81520(8) 0.54140(7) 0.0192(2) Uani 1 1 d . . . . .
N2_3 N 1.16764(9) 0.88854(9) 0.46372(7) 0.0244(3) Uani 1 1 d . . . . .
C3_3 C 1.00531(11) 0.81216(10) 0.43768(8) 0.0217(3) Uani 1 1 d . . . . .
H3_3 H 1.017431 0.791200 0.384595 0.026 Uiso 1 1 calc R U . . .
C4_3 C 1.07852(10) 0.86749(10) 0.48693(8) 0.0209(3) Uani 1 1 d . . . . .
C5_3 C 1.05041(10) 0.90019(10) 0.56322(8) 0.0218(3) Uani 1 1 d . . . . .
H5_3 H 1.093794 0.941620 0.597703 0.026 Uiso 1 1 calc R U . . .
C6_3 C 0.96153(11) 0.87240(10) 0.58713(8) 0.0209(3) Uani 1 1 d . . . . .
H6_3 H 0.945958 0.894441 0.639014 0.025 Uiso 1 1 calc R U . . .
C7_3 C 1.19842(12) 0.84781(12) 0.38808(9) 0.0293(3) Uani 1 1 d . . . . .
H7A_3 H 1.153486 0.871767 0.341550 0.044 Uiso 1 1 calc R U . . .
H7B_3 H 1.196479 0.774394 0.389930 0.044 Uiso 1 1 calc R U . . .
H7C_3 H 1.265924 0.869985 0.382098 0.044 Uiso 1 1 calc R U . . .
C8_3 C 1.24145(11) 0.94184(12) 0.51854(9) 0.0274(3) Uani 1 1 d . . . . .
H8A_3 H 1.301929 0.950236 0.491987 0.041 Uiso 1 1 calc R U . . .
H8B_3 H 1.256382 0.903214 0.568985 0.041 Uiso 1 1 calc R U . . .
H8C_3 H 1.215618 1.007847 0.531473 0.041 Uiso 1 1 calc R U . . .
C2_3 C 0.91777(11) 0.78895(10) 0.46611(8) 0.0207(3) Uani 1 1 d . . . . .
H2_3 H 0.870442 0.752199 0.431287 0.025 Uiso 1 1 calc R U . . .
C1_4 C 0.42592(12) 0.75251(12) 0.66362(10) 0.0320(4) Uani 1 1 d . . . . .
H1_4 H 0.491952 0.773546 0.679545 0.038 Uiso 1 1 calc R U . . .
C2_4 C 0.40335(12) 0.69876(12) 0.59182(10) 0.0307(3) Uani 1 1 d . . . . .
H2_4 H 0.453889 0.683268 0.558394 0.037 Uiso 1 1 calc R U . . .
C3_4 C 0.30753(12) 0.66789(12) 0.56906(10) 0.0300(3) Uani 1 1 d . . . . .
H3_4 H 0.292260 0.631223 0.519867 0.036 Uiso 1 1 calc R U . . .
C4_4 C 0.23341(12) 0.69002(12) 0.61749(10) 0.0309(3) Uani 1 1 d . . . . .
H4_4 H 0.167541 0.668312 0.601779 0.037 Uiso 1 1 calc R U . . .
C5_4 C 0.25591(13) 0.74411(13) 0.68915(10) 0.0333(4) Uani 1 1 d . . . . .
H5_4 H 0.205401 0.759691 0.722584 0.040 Uiso 1 1 calc R U . . .
C6_4 C 0.35221(13) 0.77529(13) 0.71175(10) 0.0345(4) Uani 1 1 d . . . . .
H6_4 H 0.367537 0.812545 0.760641 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 N1_3 1.6098(19) . ?
B1_1 C12_1 1.638(2) . ?
B1_1 C1_1 1.6382(19) . ?
B1_1 C1_2 1.6957(19) . ?
C1_1 C2_1 1.4006(19) . ?
C1_1 C6_1 1.4121(19) . ?
C2_1 C3_1 1.396(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.389(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.397(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.392(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.4796(19) . ?
C7_1 C8_1 1.395(2) . ?
C7_1 C12_1 1.409(2) . ?
C8_1 C9_1 1.395(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.387(2) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.398(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.3983(19) . ?
C11_1 H11_1 0.9500 . ?
C1_2 C2_2 1.6868(19) . ?
C1_2 B3_2 1.725(2) . ?
C1_2 B4_2 1.725(2) . ?
C1_2 B5_2 1.739(2) . ?
C1_2 B6_2 1.744(2) . ?
C2_2 C3_2 1.514(2) . ?
C2_2 B6_2 1.709(2) . ?
C2_2 B5_2 1.711(2) . ?
C2_2 B7_2 1.712(2) . ?
C2_2 B11_2 1.719(2) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
B4_2 B5_2 1.766(2) . ?
B4_2 B3_2 1.770(2) . ?
B4_2 B10_2 1.779(2) . ?
B4_2 B9_2 1.780(2) . ?
B4_2 H4_2 1.1200 . ?
B5_2 B11_2 1.771(2) . ?
B5_2 B10_2 1.774(2) . ?
B5_2 H5_2 1.1200 . ?
B6_2 B3_2 1.769(2) . ?
B6_2 B8_2 1.772(2) . ?
B6_2 B7_2 1.775(2) . ?
B6_2 H6_2 1.1200 . ?
B7_2 B11_2 1.767(2) . ?
B7_2 B8_2 1.776(2) . ?
B7_2 B12_2 1.778(2) . ?
B7_2 H7_2 1.1200 . ?
B8_2 B3_2 1.779(2) . ?
B8_2 B12_2 1.781(2) . ?
B8_2 B9_2 1.782(2) . ?
B8_2 H8_2 1.1200 . ?
B9_2 B12_2 1.779(2) . ?
B9_2 B10_2 1.779(2) . ?
B9_2 B3_2 1.782(2) . ?
B9_2 H9_2 1.1200 . ?
B10_2 B11_2 1.770(2) . ?
B10_2 B12_2 1.783(2) . ?
B10_2 H10_2 1.1200 . ?
B11_2 B12_2 1.776(2) . ?
B11_2 H11_2 1.1200 . ?
B12_2 H12_2 1.1200 . ?
B3_2 H3_2 1.1200 . ?
N1_3 C6_3 1.3574(18) . ?
N1_3 C2_3 1.3625(18) . ?
N2_3 C4_3 1.3406(19) . ?
N2_3 C8_3 1.4593(19) . ?
N2_3 C7_3 1.4627(19) . ?
C3_3 C2_3 1.363(2) . ?
C3_3 C4_3 1.420(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.4225(19) . ?
C5_3 C6_3 1.364(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C2_3 H2_3 0.9500 . ?
C1_4 C6_4 1.379(2) . ?
C1_4 C2_4 1.389(2) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.379(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.385(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.389(2) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.386(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?

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
N1_3 B1_1 C12_1 109.72(10) . . ?
N1_3 B1_1 C1_1 110.85(11) . . ?
C12_1 B1_1 C1_1 99.63(11) . . ?
N1_3 B1_1 C1_2 104.79(10) . . ?
C12_1 B1_1 C1_2 116.18(11) . . ?
C1_1 B1_1 C1_2 115.74(11) . . ?
C2_1 C1_1 C6_1 116.87(12) . . ?
C2_1 C1_1 B1_1 134.17(12) . . ?
C6_1 C1_1 B1_1 108.95(11) . . ?
C3_1 C2_1 C1_1 121.35(13) . . ?
C3_1 C2_1 H2_1 119.3 . . ?
C1_1 C2_1 H2_1 119.3 . . ?
C4_1 C3_1 C2_1 120.54(13) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C3_1 C4_1 C5_1 119.59(13) . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C6_1 C5_1 C4_1 119.40(14) . . ?
C6_1 C5_1 H5_1 120.3 . . ?
C4_1 C5_1 H5_1 120.3 . . ?
C5_1 C6_1 C1_1 122.23(13) . . ?
C5_1 C6_1 C7_1 126.71(13) . . ?
C1_1 C6_1 C7_1 111.06(12) . . ?
C8_1 C7_1 C12_1 122.04(13) . . ?
C8_1 C7_1 C6_1 126.51(13) . . ?
C12_1 C7_1 C6_1 111.44(12) . . ?
C7_1 C8_1 C9_1 119.27(14) . . ?
C7_1 C8_1 H8_1 120.4 . . ?
C9_1 C8_1 H8_1 120.4 . . ?
C10_1 C9_1 C8_1 119.91(14) . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C9_1 C10_1 C11_1 120.28(14) . . ?
C9_1 C10_1 H10_1 119.9 . . ?
C11_1 C10_1 H10_1 119.9 . . ?
C12_1 C11_1 C10_1 121.30(14) . . ?
C12_1 C11_1 H11_1 119.3 . . ?
C10_1 C11_1 H11_1 119.3 . . ?
C11_1 C12_1 C7_1 117.17(13) . . ?
C11_1 C12_1 B1_1 133.92(13) . . ?
C7_1 C12_1 B1_1 108.86(11) . . ?
C2_2 C1_2 B1_1 121.12(10) . . ?
C2_2 C1_2 B3_2 108.06(10) . . ?
B1_1 C1_2 B3_2 121.92(11) . . ?
C2_2 C1_2 B4_2 108.18(10) . . ?
B1_1 C1_2 B4_2 121.29(10) . . ?
B3_2 C1_2 B4_2 61.75(9) . . ?
C2_2 C1_2 B5_2 59.92(8) . . ?
B1_1 C1_2 B5_2 118.86(10) . . ?
B3_2 C1_2 B5_2 111.27(10) . . ?
B4_2 C1_2 B5_2 61.29(9) . . ?
C2_2 C1_2 B6_2 59.72(8) . . ?
B1_1 C1_2 B6_2 119.80(10) . . ?
B3_2 C1_2 B6_2 61.31(9) . . ?
B4_2 C1_2 B6_2 111.31(10) . . ?
B5_2 C1_2 B6_2 110.49(10) . . ?
C3_2 C2_2 C1_2 118.63(11) . . ?
C3_2 C2_2 B6_2 117.92(12) . . ?
C1_2 C2_2 B6_2 61.80(8) . . ?
C3_2 C2_2 B5_2 117.83(12) . . ?
C1_2 C2_2 B5_2 61.54(8) . . ?
B6_2 C2_2 B5_2 113.57(11) . . ?
C3_2 C2_2 B7_2 119.80(12) . . ?
C1_2 C2_2 B7_2 112.20(11) . . ?
B6_2 C2_2 B7_2 62.51(9) . . ?
B5_2 C2_2 B7_2 113.39(11) . . ?
C3_2 C2_2 B11_2 119.84(12) . . ?
C1_2 C2_2 B11_2 111.78(10) . . ?
B6_2 C2_2 B11_2 113.49(11) . . ?
B5_2 C2_2 B11_2 62.16(9) . . ?
B7_2 C2_2 B11_2 62.02(9) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 B4_2 B5_2 59.72(8) . . ?
C1_2 B4_2 B3_2 59.10(8) . . ?
B5_2 B4_2 B3_2 107.88(11) . . ?
C1_2 B4_2 B10_2 107.05(11) . . ?
B5_2 B4_2 B10_2 60.06(9) . . ?
B3_2 B4_2 B10_2 108.21(11) . . ?
C1_2 B4_2 B9_2 106.75(10) . . ?
B5_2 B4_2 B9_2 107.98(11) . . ?
B3_2 B4_2 B9_2 60.27(9) . . ?
B10_2 B4_2 B9_2 59.98(9) . . ?
C1_2 B4_2 H4_2 122.9 . . ?
B5_2 B4_2 H4_2 121.6 . . ?
B3_2 B4_2 H4_2 121.7 . . ?
B10_2 B4_2 H4_2 121.8 . . ?
B9_2 B4_2 H4_2 121.9 . . ?
C2_2 B5_2 C1_2 58.54(8) . . ?
C2_2 B5_2 B4_2 105.29(11) . . ?
C1_2 B5_2 B4_2 58.99(8) . . ?
C2_2 B5_2 B11_2 59.13(9) . . ?
C1_2 B5_2 B11_2 106.93(11) . . ?
B4_2 B5_2 B11_2 108.13(11) . . ?
C2_2 B5_2 B10_2 105.54(11) . . ?
C1_2 B5_2 B10_2 106.70(11) . . ?
B4_2 B5_2 B10_2 60.34(9) . . ?
B11_2 B5_2 B10_2 59.91(9) . . ?
C2_2 B5_2 H5_2 123.9 . . ?
C1_2 B5_2 H5_2 122.8 . . ?
B4_2 B5_2 H5_2 122.2 . . ?
B11_2 B5_2 H5_2 121.6 . . ?
B10_2 B5_2 H5_2 122.4 . . ?
C2_2 B6_2 C1_2 58.48(8) . . ?
C2_2 B6_2 B3_2 105.11(11) . . ?
C1_2 B6_2 B3_2 58.81(8) . . ?
C2_2 B6_2 B8_2 105.39(11) . . ?
C1_2 B6_2 B8_2 106.44(11) . . ?
B3_2 B6_2 B8_2 60.32(9) . . ?
C2_2 B6_2 B7_2 58.84(9) . . ?
C1_2 B6_2 B7_2 106.60(11) . . ?
B3_2 B6_2 B7_2 108.13(11) . . ?
B8_2 B6_2 B7_2 60.08(9) . . ?
C2_2 B6_2 H6_2 124.1 . . ?
C1_2 B6_2 H6_2 123.0 . . ?
B3_2 B6_2 H6_2 122.3 . . ?
B8_2 B6_2 H6_2 122.4 . . ?
B7_2 B6_2 H6_2 121.7 . . ?
C2_2 B7_2 B11_2 59.17(9) . . ?
C2_2 B7_2 B6_2 58.65(9) . . ?
B11_2 B7_2 B6_2 108.00(11) . . ?
C2_2 B7_2 B8_2 105.09(11) . . ?
B11_2 B7_2 B8_2 108.10(11) . . ?
B6_2 B7_2 B8_2 59.89(9) . . ?
C2_2 B7_2 B12_2 105.65(11) . . ?
B11_2 B7_2 B12_2 60.13(9) . . ?
B6_2 B7_2 B12_2 108.17(11) . . ?
B8_2 B7_2 B12_2 60.17(9) . . ?
C2_2 B7_2 H7_2 124.2 . . ?
B11_2 B7_2 H7_2 121.4 . . ?
B6_2 B7_2 H7_2 121.6 . . ?
B8_2 B7_2 H7_2 122.3 . . ?
B12_2 B7_2 H7_2 122.0 . . ?
B6_2 B8_2 B7_2 60.04(9) . . ?
B6_2 B8_2 B3_2 59.74(9) . . ?
B7_2 B8_2 B3_2 107.63(11) . . ?
B6_2 B8_2 B12_2 108.14(11) . . ?
B7_2 B8_2 B12_2 59.98(9) . . ?
B3_2 B8_2 B12_2 107.97(11) . . ?
B6_2 B8_2 B9_2 107.89(11) . . ?
B7_2 B8_2 B9_2 107.69(11) . . ?
B3_2 B8_2 B9_2 60.08(9) . . ?
B12_2 B8_2 B9_2 59.89(9) . . ?
B6_2 B8_2 H8_2 121.7 . . ?
B7_2 B8_2 H8_2 121.9 . . ?
B3_2 B8_2 H8_2 121.9 . . ?
B12_2 B8_2 H8_2 121.6 . . ?
B9_2 B8_2 H8_2 121.8 . . ?
B12_2 B9_2 B10_2 60.18(9) . . ?
B12_2 B9_2 B4_2 108.06(11) . . ?
B10_2 B9_2 B4_2 59.99(9) . . ?
B12_2 B9_2 B8_2 60.04(9) . . ?
B10_2 B9_2 B8_2 107.99(11) . . ?
B4_2 B9_2 B8_2 107.60(11) . . ?
B12_2 B9_2 B3_2 107.93(11) . . ?
B10_2 B9_2 B3_2 107.69(11) . . ?
B4_2 B9_2 B3_2 59.60(9) . . ?
B8_2 B9_2 B3_2 59.88(9) . . ?
B12_2 B9_2 H9_2 121.6 . . ?
B10_2 B9_2 H9_2 121.7 . . ?
B4_2 B9_2 H9_2 121.9 . . ?
B8_2 B9_2 H9_2 121.8 . . ?
B3_2 B9_2 H9_2 122.0 . . ?
B11_2 B10_2 B5_2 59.95(9) . . ?
B11_2 B10_2 B9_2 107.74(11) . . ?
B5_2 B10_2 B9_2 107.66(11) . . ?
B11_2 B10_2 B4_2 107.57(11) . . ?
B5_2 B10_2 B4_2 59.59(9) . . ?
B9_2 B10_2 B4_2 60.03(9) . . ?
B11_2 B10_2 B12_2 59.99(9) . . ?
B5_2 B10_2 B12_2 107.89(11) . . ?
B9_2 B10_2 B12_2 59.90(9) . . ?
B4_2 B10_2 B12_2 107.87(11) . . ?
B11_2 B10_2 H10_2 121.9 . . ?
B5_2 B10_2 H10_2 121.9 . . ?
B9_2 B10_2 H10_2 121.9 . . ?
B4_2 B10_2 H10_2 122.0 . . ?
B12_2 B10_2 H10_2 121.7 . . ?
C2_2 B11_2 B7_2 58.81(9) . . ?
C2_2 B11_2 B10_2 105.40(11) . . ?
B7_2 B11_2 B10_2 108.49(12) . . ?
C2_2 B11_2 B5_2 58.71(8) . . ?
B7_2 B11_2 B5_2 107.92(11) . . ?
B10_2 B11_2 B5_2 60.14(9) . . ?
C2_2 B11_2 B12_2 105.45(11) . . ?
B7_2 B11_2 B12_2 60.23(9) . . ?
B10_2 B11_2 B12_2 60.38(9) . . ?
B5_2 B11_2 B12_2 108.37(11) . . ?
C2_2 B11_2 H11_2 124.4 . . ?
B7_2 B11_2 H11_2 121.4 . . ?
B10_2 B11_2 H11_2 121.9 . . ?
B5_2 B11_2 H11_2 121.5 . . ?
B12_2 B11_2 H11_2 121.9 . . ?
B11_2 B12_2 B7_2 59.64(9) . . ?
B11_2 B12_2 B9_2 107.46(11) . . ?
B7_2 B12_2 B9_2 107.74(11) . . ?
B11_2 B12_2 B8_2 107.45(11) . . ?
B7_2 B12_2 B8_2 59.85(9) . . ?
B9_2 B12_2 B8_2 60.07(9) . . ?
B11_2 B12_2 B10_2 59.63(9) . . ?
B7_2 B12_2 B10_2 107.42(11) . . ?
B9_2 B12_2 B10_2 59.92(9) . . ?
B8_2 B12_2 B10_2 107.80(11) . . ?
B11_2 B12_2 H12_2 122.2 . . ?
B7_2 B12_2 H12_2 122.0 . . ?
B9_2 B12_2 H12_2 121.8 . . ?
B8_2 B12_2 H12_2 121.8 . . ?
B10_2 B12_2 H12_2 122.0 . . ?
C1_2 B3_2 B6_2 59.88(8) . . ?
C1_2 B3_2 B4_2 59.15(8) . . ?
B6_2 B3_2 B4_2 108.07(11) . . ?
C1_2 B3_2 B8_2 106.99(11) . . ?
B6_2 B3_2 B8_2 59.95(9) . . ?
B4_2 B3_2 B8_2 108.14(11) . . ?
C1_2 B3_2 B9_2 106.67(11) . . ?
B6_2 B3_2 B9_2 108.03(11) . . ?
B4_2 B3_2 B9_2 60.12(9) . . ?
B8_2 B3_2 B9_2 60.04(9) . . ?
C1_2 B3_2 H3_2 122.8 . . ?
B6_2 B3_2 H3_2 121.5 . . ?
B4_2 B3_2 H3_2 121.7 . . ?
B8_2 B3_2 H3_2 121.8 . . ?
B9_2 B3_2 H3_2 122.0 . . ?
C6_3 N1_3 C2_3 115.80(12) . . ?
C6_3 N1_3 B1_1 121.99(11) . . ?
C2_3 N1_3 B1_1 121.79(11) . . ?
C4_3 N2_3 C8_3 120.49(12) . . ?
C4_3 N2_3 C7_3 121.22(13) . . ?
C8_3 N2_3 C7_3 117.80(12) . . ?
C2_3 C3_3 C4_3 120.39(13) . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C4_3 C3_3 H3_3 119.8 . . ?
N2_3 C4_3 C3_3 123.02(13) . . ?
N2_3 C4_3 C5_3 121.86(13) . . ?
C3_3 C4_3 C5_3 115.12(12) . . ?
C6_3 C5_3 C4_3 120.37(13) . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C4_3 C5_3 H5_3 119.8 . . ?
N1_3 C6_3 C5_3 124.07(13) . . ?
N1_3 C6_3 H6_3 118.0 . . ?
C5_3 C6_3 H6_3 118.0 . . ?
N2_3 C7_3 H7A_3 109.5 . . ?
N2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
N2_3 C8_3 H8A_3 109.5 . . ?
N2_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
N2_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N1_3 C2_3 C3_3 124.04(13) . . ?
N1_3 C2_3 H2_3 118.0 . . ?
C3_3 C2_3 H2_3 118.0 . . ?
C6_4 C1_4 C2_4 119.83(15) . . ?
C6_4 C1_4 H1_4 120.1 . . ?
C2_4 C1_4 H1_4 120.1 . . ?
C3_4 C2_4 C1_4 119.96(15) . . ?
C3_4 C2_4 H2_4 120.0 . . ?
C1_4 C2_4 H2_4 120.0 . . ?
C2_4 C3_4 C4_4 120.41(15) . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C3_4 C4_4 C5_4 119.64(15) . . ?
C3_4 C4_4 H4_4 120.2 . . ?
C5_4 C4_4 H4_4 120.2 . . ?
C6_4 C5_4 C4_4 119.84(15) . . ?
C6_4 C5_4 H5_4 120.1 . . ?
C4_4 C5_4 H5_4 120.1 . . ?
C1_4 C6_4 C5_4 120.33(15) . . ?
C1_4 C6_4 H6_4 119.8 . . ?
C5_4 C6_4 H6_4 119.8 . . ?

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
N1_3 B1_1 C1_1 C2_1 -64.65(19) . . . . ?
C12_1 B1_1 C1_1 C2_1 179.83(14) . . . . ?
C1_2 B1_1 C1_1 C2_1 54.5(2) . . . . ?
N1_3 B1_1 C1_1 C6_1 114.75(12) . . . . ?
C12_1 B1_1 C1_1 C6_1 -0.77(13) . . . . ?
C1_2 B1_1 C1_1 C6_1 -126.11(12) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.9(2) . . . . ?
B1_1 C1_1 C2_1 C3_1 -179.74(13) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.1(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.8(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.4(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.6(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -179.49(13) . . . . ?
C2_1 C1_1 C6_1 C5_1 -1.2(2) . . . . ?
B1_1 C1_1 C6_1 C5_1 179.23(12) . . . . ?
C2_1 C1_1 C6_1 C7_1 178.84(12) . . . . ?
B1_1 C1_1 C6_1 C7_1 -0.68(15) . . . . ?
C5_1 C6_1 C7_1 C8_1 2.9(2) . . . . ?
C1_1 C6_1 C7_1 C8_1 -177.17(13) . . . . ?
C5_1 C6_1 C7_1 C12_1 -177.75(13) . . . . ?
C1_1 C6_1 C7_1 C12_1 2.15(16) . . . . ?
C12_1 C7_1 C8_1 C9_1 0.4(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 179.65(14) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.4(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.3(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 -0.7(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 1.5(2) . . . . ?
C10_1 C11_1 C12_1 B1_1 -175.99(14) . . . . ?
C8_1 C7_1 C12_1 C11_1 -1.3(2) . . . . ?
C6_1 C7_1 C12_1 C11_1 179.33(12) . . . . ?
C8_1 C7_1 C12_1 B1_1 176.74(13) . . . . ?
C6_1 C7_1 C12_1 B1_1 -2.62(15) . . . . ?
N1_3 B1_1 C12_1 C11_1 63.24(19) . . . . ?
C1_1 B1_1 C12_1 C11_1 179.62(15) . . . . ?
C1_2 B1_1 C12_1 C11_1 -55.3(2) . . . . ?
N1_3 B1_1 C12_1 C7_1 -114.36(12) . . . . ?
C1_1 B1_1 C12_1 C7_1 2.02(14) . . . . ?
C1_2 B1_1 C12_1 C7_1 127.06(12) . . . . ?
N1_3 B1_1 C1_2 C2_2 178.09(10) . . . . ?
C12_1 B1_1 C1_2 C2_2 -60.66(15) . . . . ?
C1_1 B1_1 C1_2 C2_2 55.68(16) . . . . ?
N1_3 B1_1 C1_2 B3_2 34.70(15) . . . . ?
C12_1 B1_1 C1_2 B3_2 155.94(12) . . . . ?
C1_1 B1_1 C1_2 B3_2 -87.71(15) . . . . ?
N1_3 B1_1 C1_2 B4_2 -39.40(14) . . . . ?
C12_1 B1_1 C1_2 B4_2 81.84(15) . . . . ?
C1_1 B1_1 C1_2 B4_2 -161.81(11) . . . . ?
N1_3 B1_1 C1_2 B5_2 -111.53(12) . . . . ?
C12_1 B1_1 C1_2 B5_2 9.71(17) . . . . ?
C1_1 B1_1 C1_2 B5_2 126.06(12) . . . . ?
N1_3 B1_1 C1_2 B6_2 107.54(12) . . . . ?
C12_1 B1_1 C1_2 B6_2 -131.21(12) . . . . ?
C1_1 B1_1 C1_2 B6_2 -14.87(17) . . . . ?
B1_1 C1_2 C2_2 C3_2 -0.43(18) . . . . ?
B3_2 C1_2 C2_2 C3_2 147.40(13) . . . . ?
B4_2 C1_2 C2_2 C3_2 -147.24(13) . . . . ?
B5_2 C1_2 C2_2 C3_2 -108.00(14) . . . . ?
B6_2 C1_2 C2_2 C3_2 108.21(14) . . . . ?
B1_1 C1_2 C2_2 B6_2 -108.65(12) . . . . ?
B3_2 C1_2 C2_2 B6_2 39.19(10) . . . . ?
B4_2 C1_2 C2_2 B6_2 104.55(11) . . . . ?
B5_2 C1_2 C2_2 B6_2 143.78(11) . . . . ?
B1_1 C1_2 C2_2 B5_2 107.57(12) . . . . ?
B3_2 C1_2 C2_2 B5_2 -104.60(11) . . . . ?
B4_2 C1_2 C2_2 B5_2 -39.24(10) . . . . ?
B6_2 C1_2 C2_2 B5_2 -143.78(11) . . . . ?
B1_1 C1_2 C2_2 B7_2 -146.97(11) . . . . ?
B3_2 C1_2 C2_2 B7_2 0.86(14) . . . . ?
B4_2 C1_2 C2_2 B7_2 66.22(13) . . . . ?
B5_2 C1_2 C2_2 B7_2 105.46(12) . . . . ?
B6_2 C1_2 C2_2 B7_2 -38.33(11) . . . . ?
B1_1 C1_2 C2_2 B11_2 145.52(11) . . . . ?
B3_2 C1_2 C2_2 B11_2 -66.64(13) . . . . ?
B4_2 C1_2 C2_2 B11_2 -1.28(14) . . . . ?
B5_2 C1_2 C2_2 B11_2 37.96(11) . . . . ?
B6_2 C1_2 C2_2 B11_2 -105.83(12) . . . . ?
C2_2 C1_2 B4_2 B5_2 38.61(10) . . . . ?
B1_1 C1_2 B4_2 B5_2 -108.13(12) . . . . ?
B3_2 C1_2 B4_2 B5_2 139.80(11) . . . . ?
B6_2 C1_2 B4_2 B5_2 102.40(12) . . . . ?
C2_2 C1_2 B4_2 B3_2 -101.19(11) . . . . ?
B1_1 C1_2 B4_2 B3_2 112.07(13) . . . . ?
B5_2 C1_2 B4_2 B3_2 -139.80(11) . . . . ?
B6_2 C1_2 B4_2 B3_2 -37.39(11) . . . . ?
C2_2 C1_2 B4_2 B10_2 0.20(13) . . . . ?
B1_1 C1_2 B4_2 B10_2 -146.54(11) . . . . ?
B3_2 C1_2 B4_2 B10_2 101.39(11) . . . . ?
B5_2 C1_2 B4_2 B10_2 -38.41(10) . . . . ?
B6_2 C1_2 B4_2 B10_2 63.99(13) . . . . ?
C2_2 C1_2 B4_2 B9_2 -62.79(13) . . . . ?
B1_1 C1_2 B4_2 B9_2 150.48(11) . . . . ?
B3_2 C1_2 B4_2 B9_2 38.40(10) . . . . ?
B5_2 C1_2 B4_2 B9_2 -101.40(12) . . . . ?
B6_2 C1_2 B4_2 B9_2 1.01(14) . . . . ?
C3_2 C2_2 B5_2 C1_2 109.28(13) . . . . ?
B6_2 C2_2 B5_2 C1_2 -34.62(10) . . . . ?
B7_2 C2_2 B5_2 C1_2 -103.52(12) . . . . ?
B11_2 C2_2 B5_2 C1_2 -139.77(11) . . . . ?
C3_2 C2_2 B5_2 B4_2 146.78(12) . . . . ?
C1_2 C2_2 B5_2 B4_2 37.50(9) . . . . ?
B6_2 C2_2 B5_2 B4_2 2.88(14) . . . . ?
B7_2 C2_2 B5_2 B4_2 -66.02(14) . . . . ?
B11_2 C2_2 B5_2 B4_2 -102.26(12) . . . . ?
C3_2 C2_2 B5_2 B11_2 -110.95(14) . . . . ?
C1_2 C2_2 B5_2 B11_2 139.77(11) . . . . ?
B6_2 C2_2 B5_2 B11_2 105.15(12) . . . . ?
B7_2 C2_2 B5_2 B11_2 36.25(11) . . . . ?
C3_2 C2_2 B5_2 B10_2 -150.37(12) . . . . ?
C1_2 C2_2 B5_2 B10_2 100.34(11) . . . . ?
B6_2 C2_2 B5_2 B10_2 65.73(13) . . . . ?
B7_2 C2_2 B5_2 B10_2 -3.18(15) . . . . ?
B11_2 C2_2 B5_2 B10_2 -39.42(10) . . . . ?
B1_1 C1_2 B5_2 C2_2 -111.27(12) . . . . ?
B3_2 C1_2 B5_2 C2_2 99.15(11) . . . . ?
B4_2 C1_2 B5_2 C2_2 136.75(11) . . . . ?
B6_2 C1_2 B5_2 C2_2 33.00(10) . . . . ?
C2_2 C1_2 B5_2 B4_2 -136.75(11) . . . . ?
B1_1 C1_2 B5_2 B4_2 111.98(12) . . . . ?
B3_2 C1_2 B5_2 B4_2 -37.60(10) . . . . ?
B6_2 C1_2 B5_2 B4_2 -103.75(12) . . . . ?
C2_2 C1_2 B5_2 B11_2 -35.42(10) . . . . ?
B1_1 C1_2 B5_2 B11_2 -146.68(11) . . . . ?
B3_2 C1_2 B5_2 B11_2 63.73(13) . . . . ?
B4_2 C1_2 B5_2 B11_2 101.34(12) . . . . ?
B6_2 C1_2 B5_2 B11_2 -2.41(14) . . . . ?
C2_2 C1_2 B5_2 B10_2 -98.30(11) . . . . ?
B1_1 C1_2 B5_2 B10_2 150.44(11) . . . . ?
B3_2 C1_2 B5_2 B10_2 0.85(14) . . . . ?
B4_2 C1_2 B5_2 B10_2 38.46(10) . . . . ?
B6_2 C1_2 B5_2 B10_2 -65.29(13) . . . . ?
C1_2 B4_2 B5_2 C2_2 -37.29(9) . . . . ?
B3_2 B4_2 B5_2 C2_2 -1.71(14) . . . . ?
B10_2 B4_2 B5_2 C2_2 99.43(11) . . . . ?
B9_2 B4_2 B5_2 C2_2 61.99(13) . . . . ?
B3_2 B4_2 B5_2 C1_2 35.59(10) . . . . ?
B10_2 B4_2 B5_2 C1_2 136.73(11) . . . . ?
B9_2 B4_2 B5_2 C1_2 99.29(11) . . . . ?
C1_2 B4_2 B5_2 B11_2 -99.24(11) . . . . ?
B3_2 B4_2 B5_2 B11_2 -63.66(13) . . . . ?
B10_2 B4_2 B5_2 B11_2 37.48(10) . . . . ?
B9_2 B4_2 B5_2 B11_2 0.04(14) . . . . ?
C1_2 B4_2 B5_2 B10_2 -136.73(11) . . . . ?
B3_2 B4_2 B5_2 B10_2 -101.14(12) . . . . ?
B9_2 B4_2 B5_2 B10_2 -37.44(10) . . . . ?
C3_2 C2_2 B6_2 C1_2 -109.34(13) . . . . ?
B5_2 C2_2 B6_2 C1_2 34.52(10) . . . . ?
B7_2 C2_2 B6_2 C1_2 139.67(11) . . . . ?
B11_2 C2_2 B6_2 C1_2 103.06(12) . . . . ?
C3_2 C2_2 B6_2 B3_2 -146.69(12) . . . . ?
C1_2 C2_2 B6_2 B3_2 -37.35(9) . . . . ?
B5_2 C2_2 B6_2 B3_2 -2.83(14) . . . . ?
B7_2 C2_2 B6_2 B3_2 102.31(12) . . . . ?
B11_2 C2_2 B6_2 B3_2 65.71(13) . . . . ?
C3_2 C2_2 B6_2 B8_2 150.55(12) . . . . ?
C1_2 C2_2 B6_2 B8_2 -100.11(11) . . . . ?
B5_2 C2_2 B6_2 B8_2 -65.59(13) . . . . ?
B7_2 C2_2 B6_2 B8_2 39.55(10) . . . . ?
B11_2 C2_2 B6_2 B8_2 2.95(15) . . . . ?
C3_2 C2_2 B6_2 B7_2 110.99(13) . . . . ?
C1_2 C2_2 B6_2 B7_2 -139.67(11) . . . . ?
B5_2 C2_2 B6_2 B7_2 -105.15(12) . . . . ?
B11_2 C2_2 B6_2 B7_2 -36.61(11) . . . . ?
B1_1 C1_2 B6_2 C2_2 110.81(12) . . . . ?
B3_2 C1_2 B6_2 C2_2 -136.79(11) . . . . ?
B4_2 C1_2 B6_2 C2_2 -99.21(11) . . . . ?
B5_2 C1_2 B6_2 C2_2 -33.08(10) . . . . ?
C2_2 C1_2 B6_2 B3_2 136.79(11) . . . . ?
B1_1 C1_2 B6_2 B3_2 -112.41(13) . . . . ?
B4_2 C1_2 B6_2 B3_2 37.58(11) . . . . ?
B5_2 C1_2 B6_2 B3_2 103.71(12) . . . . ?
C2_2 C1_2 B6_2 B8_2 98.26(12) . . . . ?
B1_1 C1_2 B6_2 B8_2 -150.93(11) . . . . ?
B3_2 C1_2 B6_2 B8_2 -38.53(11) . . . . ?
B4_2 C1_2 B6_2 B8_2 -0.95(15) . . . . ?
B5_2 C1_2 B6_2 B8_2 65.18(13) . . . . ?
C2_2 C1_2 B6_2 B7_2 35.30(10) . . . . ?
B1_1 C1_2 B6_2 B7_2 146.11(12) . . . . ?
B3_2 C1_2 B6_2 B7_2 -101.48(12) . . . . ?
B4_2 C1_2 B6_2 B7_2 -63.90(14) . . . . ?
B5_2 C1_2 B6_2 B7_2 2.23(14) . . . . ?
C3_2 C2_2 B7_2 B11_2 110.19(14) . . . . ?
C1_2 C2_2 B7_2 B11_2 -103.71(12) . . . . ?
B6_2 C2_2 B7_2 B11_2 -141.73(11) . . . . ?
B5_2 C2_2 B7_2 B11_2 -36.30(11) . . . . ?
C3_2 C2_2 B7_2 B6_2 -108.08(14) . . . . ?
C1_2 C2_2 B7_2 B6_2 38.03(10) . . . . ?
B5_2 C2_2 B7_2 B6_2 105.43(12) . . . . ?
B11_2 C2_2 B7_2 B6_2 141.73(11) . . . . ?
C3_2 C2_2 B7_2 B8_2 -147.47(13) . . . . ?
C1_2 C2_2 B7_2 B8_2 -1.37(14) . . . . ?
B6_2 C2_2 B7_2 B8_2 -39.40(10) . . . . ?
B5_2 C2_2 B7_2 B8_2 66.04(14) . . . . ?
B11_2 C2_2 B7_2 B8_2 102.34(12) . . . . ?
C3_2 C2_2 B7_2 B12_2 149.88(13) . . . . ?
C1_2 C2_2 B7_2 B12_2 -64.01(14) . . . . ?
B6_2 C2_2 B7_2 B12_2 -102.04(12) . . . . ?
B5_2 C2_2 B7_2 B12_2 3.39(15) . . . . ?
B11_2 C2_2 B7_2 B12_2 39.70(10) . . . . ?
C1_2 B6_2 B7_2 C2_2 -35.15(10) . . . . ?
B3_2 B6_2 B7_2 C2_2 -97.05(11) . . . . ?
B8_2 B6_2 B7_2 C2_2 -134.90(11) . . . . ?
C2_2 B6_2 B7_2 B11_2 34.00(10) . . . . ?
C1_2 B6_2 B7_2 B11_2 -1.15(15) . . . . ?
B3_2 B6_2 B7_2 B11_2 -63.05(14) . . . . ?
B8_2 B6_2 B7_2 B11_2 -100.90(12) . . . . ?
C2_2 B6_2 B7_2 B8_2 134.90(11) . . . . ?
C1_2 B6_2 B7_2 B8_2 99.74(12) . . . . ?
B3_2 B6_2 B7_2 B8_2 37.85(10) . . . . ?
C2_2 B6_2 B7_2 B12_2 97.61(12) . . . . ?
C1_2 B6_2 B7_2 B12_2 62.46(14) . . . . ?
B3_2 B6_2 B7_2 B12_2 0.57(15) . . . . ?
B8_2 B6_2 B7_2 B12_2 -37.28(10) . . . . ?
C2_2 B6_2 B8_2 B7_2 -38.96(10) . . . . ?
C1_2 B6_2 B8_2 B7_2 -100.01(12) . . . . ?
B3_2 B6_2 B8_2 B7_2 -137.84(11) . . . . ?
C2_2 B6_2 B8_2 B3_2 98.88(11) . . . . ?
C1_2 B6_2 B8_2 B3_2 37.83(10) . . . . ?
B7_2 B6_2 B8_2 B3_2 137.84(11) . . . . ?
C2_2 B6_2 B8_2 B12_2 -1.76(14) . . . . ?
C1_2 B6_2 B8_2 B12_2 -62.81(14) . . . . ?
B3_2 B6_2 B8_2 B12_2 -100.64(12) . . . . ?
B7_2 B6_2 B8_2 B12_2 37.19(10) . . . . ?
C2_2 B6_2 B8_2 B9_2 61.56(13) . . . . ?
C1_2 B6_2 B8_2 B9_2 0.51(15) . . . . ?
B3_2 B6_2 B8_2 B9_2 -37.33(11) . . . . ?
B7_2 B6_2 B8_2 B9_2 100.51(12) . . . . ?
C2_2 B7_2 B8_2 B6_2 38.80(10) . . . . ?
B11_2 B7_2 B8_2 B6_2 100.74(12) . . . . ?
B12_2 B7_2 B8_2 B6_2 138.43(11) . . . . ?
C2_2 B7_2 B8_2 B3_2 1.33(14) . . . . ?
B11_2 B7_2 B8_2 B3_2 63.27(14) . . . . ?
B6_2 B7_2 B8_2 B3_2 -37.47(10) . . . . ?
B12_2 B7_2 B8_2 B3_2 100.96(12) . . . . ?
C2_2 B7_2 B8_2 B12_2 -99.64(11) . . . . ?
B11_2 B7_2 B8_2 B12_2 -37.69(10) . . . . ?
B6_2 B7_2 B8_2 B12_2 -138.43(11) . . . . ?
C2_2 B7_2 B8_2 B9_2 -62.06(13) . . . . ?
B11_2 B7_2 B8_2 B9_2 -0.11(14) . . . . ?
B6_2 B7_2 B8_2 B9_2 -100.85(12) . . . . ?
B12_2 B7_2 B8_2 B9_2 37.58(10) . . . . ?
C1_2 B4_2 B9_2 B12_2 62.75(13) . . . . ?
B5_2 B4_2 B9_2 B12_2 -0.12(14) . . . . ?
B3_2 B4_2 B9_2 B12_2 100.62(12) . . . . ?
B10_2 B4_2 B9_2 B12_2 -37.60(10) . . . . ?
C1_2 B4_2 B9_2 B10_2 100.35(11) . . . . ?
B5_2 B4_2 B9_2 B10_2 37.48(10) . . . . ?
B3_2 B4_2 B9_2 B10_2 138.22(11) . . . . ?
C1_2 B4_2 B9_2 B8_2 -0.65(14) . . . . ?
B5_2 B4_2 B9_2 B8_2 -63.53(13) . . . . ?
B3_2 B4_2 B9_2 B8_2 37.21(11) . . . . ?
B10_2 B4_2 B9_2 B8_2 -101.01(12) . . . . ?
C1_2 B4_2 B9_2 B3_2 -37.86(10) . . . . ?
B5_2 B4_2 B9_2 B3_2 -100.74(12) . . . . ?
B10_2 B4_2 B9_2 B3_2 -138.22(11) . . . . ?
B6_2 B8_2 B9_2 B12_2 -101.01(12) . . . . ?
B7_2 B8_2 B9_2 B12_2 -37.62(10) . . . . ?
B3_2 B8_2 B9_2 B12_2 -138.19(11) . . . . ?
B6_2 B8_2 B9_2 B10_2 -63.26(14) . . . . ?
B7_2 B8_2 B9_2 B10_2 0.13(14) . . . . ?
B3_2 B8_2 B9_2 B10_2 -100.43(12) . . . . ?
B12_2 B8_2 B9_2 B10_2 37.76(10) . . . . ?
B6_2 B8_2 B9_2 B4_2 0.09(15) . . . . ?
B7_2 B8_2 B9_2 B4_2 63.48(14) . . . . ?
B3_2 B8_2 B9_2 B4_2 -37.09(10) . . . . ?
B12_2 B8_2 B9_2 B4_2 101.10(12) . . . . ?
B6_2 B8_2 B9_2 B3_2 37.18(11) . . . . ?
B7_2 B8_2 B9_2 B3_2 100.56(12) . . . . ?
B12_2 B8_2 B9_2 B3_2 138.19(11) . . . . ?
C2_2 B5_2 B10_2 B11_2 39.05(10) . . . . ?
C1_2 B5_2 B10_2 B11_2 100.22(11) . . . . ?
B4_2 B5_2 B10_2 B11_2 138.06(11) . . . . ?
C2_2 B5_2 B10_2 B9_2 -61.63(13) . . . . ?
C1_2 B5_2 B10_2 B9_2 -0.45(14) . . . . ?
B4_2 B5_2 B10_2 B9_2 37.38(10) . . . . ?
B11_2 B5_2 B10_2 B9_2 -100.67(12) . . . . ?
C2_2 B5_2 B10_2 B4_2 -99.01(11) . . . . ?
C1_2 B5_2 B10_2 B4_2 -37.83(10) . . . . ?
B11_2 B5_2 B10_2 B4_2 -138.06(11) . . . . ?
C2_2 B5_2 B10_2 B12_2 1.62(14) . . . . ?
C1_2 B5_2 B10_2 B12_2 62.79(13) . . . . ?
B4_2 B5_2 B10_2 B12_2 100.63(12) . . . . ?
B11_2 B5_2 B10_2 B12_2 -37.43(11) . . . . ?
B12_2 B9_2 B10_2 B11_2 37.59(10) . . . . ?
B4_2 B9_2 B10_2 B11_2 -100.45(12) . . . . ?
B8_2 B9_2 B10_2 B11_2 -0.10(14) . . . . ?
B3_2 B9_2 B10_2 B11_2 -63.34(13) . . . . ?
B12_2 B9_2 B10_2 B5_2 100.85(12) . . . . ?
B4_2 B9_2 B10_2 B5_2 -37.19(10) . . . . ?
B8_2 B9_2 B10_2 B5_2 63.15(13) . . . . ?
B3_2 B9_2 B10_2 B5_2 -0.09(14) . . . . ?
B12_2 B9_2 B10_2 B4_2 138.04(11) . . . . ?
B8_2 B9_2 B10_2 B4_2 100.34(12) . . . . ?
B3_2 B9_2 B10_2 B4_2 37.10(10) . . . . ?
B4_2 B9_2 B10_2 B12_2 -138.04(11) . . . . ?
B8_2 B9_2 B10_2 B12_2 -37.70(10) . . . . ?
B3_2 B9_2 B10_2 B12_2 -100.93(12) . . . . ?
C1_2 B4_2 B10_2 B11_2 0.90(14) . . . . ?
B5_2 B4_2 B10_2 B11_2 -37.36(10) . . . . ?
B3_2 B4_2 B10_2 B11_2 63.21(14) . . . . ?
B9_2 B4_2 B10_2 B11_2 100.74(12) . . . . ?
C1_2 B4_2 B10_2 B5_2 38.26(10) . . . . ?
B3_2 B4_2 B10_2 B5_2 100.57(12) . . . . ?
B9_2 B4_2 B10_2 B5_2 138.10(11) . . . . ?
C1_2 B4_2 B10_2 B9_2 -99.84(11) . . . . ?
B5_2 B4_2 B10_2 B9_2 -138.10(11) . . . . ?
B3_2 B4_2 B10_2 B9_2 -37.53(10) . . . . ?
C1_2 B4_2 B10_2 B12_2 -62.41(13) . . . . ?
B5_2 B4_2 B10_2 B12_2 -100.67(12) . . . . ?
B3_2 B4_2 B10_2 B12_2 -0.10(14) . . . . ?
B9_2 B4_2 B10_2 B12_2 37.43(11) . . . . ?
C3_2 C2_2 B11_2 B7_2 -110.12(14) . . . . ?
C1_2 C2_2 B11_2 B7_2 104.39(12) . . . . ?
B6_2 C2_2 B11_2 B7_2 36.80(11) . . . . ?
B5_2 C2_2 B11_2 B7_2 142.09(12) . . . . ?
C3_2 C2_2 B11_2 B10_2 147.30(13) . . . . ?
C1_2 C2_2 B11_2 B10_2 1.80(14) . . . . ?
B6_2 C2_2 B11_2 B10_2 -65.78(14) . . . . ?
B5_2 C2_2 B11_2 B10_2 39.50(10) . . . . ?
B7_2 C2_2 B11_2 B10_2 -102.58(12) . . . . ?
C3_2 C2_2 B11_2 B5_2 107.80(14) . . . . ?
C1_2 C2_2 B11_2 B5_2 -37.70(10) . . . . ?
B6_2 C2_2 B11_2 B5_2 -105.28(12) . . . . ?
B7_2 C2_2 B11_2 B5_2 -142.09(12) . . . . ?
C3_2 C2_2 B11_2 B12_2 -149.81(13) . . . . ?
C1_2 C2_2 B11_2 B12_2 64.69(13) . . . . ?
B6_2 C2_2 B11_2 B12_2 -2.89(15) . . . . ?
B5_2 C2_2 B11_2 B12_2 102.39(12) . . . . ?
B7_2 C2_2 B11_2 B12_2 -39.69(10) . . . . ?
B6_2 B7_2 B11_2 C2_2 -33.79(10) . . . . ?
B8_2 B7_2 B11_2 C2_2 -97.12(12) . . . . ?
B12_2 B7_2 B11_2 C2_2 -134.83(11) . . . . ?
C2_2 B7_2 B11_2 B10_2 97.17(12) . . . . ?
B6_2 B7_2 B11_2 B10_2 63.38(14) . . . . ?
B8_2 B7_2 B11_2 B10_2 0.05(15) . . . . ?
B12_2 B7_2 B11_2 B10_2 -37.66(10) . . . . ?
C2_2 B7_2 B11_2 B5_2 33.50(10) . . . . ?
B6_2 B7_2 B11_2 B5_2 -0.29(15) . . . . ?
B8_2 B7_2 B11_2 B5_2 -63.62(14) . . . . ?
B12_2 B7_2 B11_2 B5_2 -101.33(12) . . . . ?
C2_2 B7_2 B11_2 B12_2 134.83(11) . . . . ?
B6_2 B7_2 B11_2 B12_2 101.04(12) . . . . ?
B8_2 B7_2 B11_2 B12_2 37.71(10) . . . . ?
B5_2 B10_2 B11_2 C2_2 -38.81(10) . . . . ?
B9_2 B10_2 B11_2 C2_2 61.72(13) . . . . ?
B4_2 B10_2 B11_2 C2_2 -1.61(14) . . . . ?
B12_2 B10_2 B11_2 C2_2 99.28(12) . . . . ?
B5_2 B10_2 B11_2 B7_2 -100.50(12) . . . . ?
B9_2 B10_2 B11_2 B7_2 0.03(14) . . . . ?
B4_2 B10_2 B11_2 B7_2 -63.30(14) . . . . ?
B12_2 B10_2 B11_2 B7_2 37.59(10) . . . . ?
B9_2 B10_2 B11_2 B5_2 100.53(12) . . . . ?
B4_2 B10_2 B11_2 B5_2 37.20(10) . . . . ?
B12_2 B10_2 B11_2 B5_2 138.09(11) . . . . ?
B5_2 B10_2 B11_2 B12_2 -138.09(11) . . . . ?
B9_2 B10_2 B11_2 B12_2 -37.56(10) . . . . ?
B4_2 B10_2 B11_2 B12_2 -100.89(12) . . . . ?
C1_2 B5_2 B11_2 C2_2 35.17(10) . . . . ?
B4_2 B5_2 B11_2 C2_2 97.32(11) . . . . ?
B10_2 B5_2 B11_2 C2_2 135.00(11) . . . . ?
C2_2 B5_2 B11_2 B7_2 -33.54(10) . . . . ?
C1_2 B5_2 B11_2 B7_2 1.63(15) . . . . ?
B4_2 B5_2 B11_2 B7_2 63.79(14) . . . . ?
B10_2 B5_2 B11_2 B7_2 101.46(12) . . . . ?
C2_2 B5_2 B11_2 B10_2 -135.00(11) . . . . ?
C1_2 B5_2 B11_2 B10_2 -99.83(12) . . . . ?
B4_2 B5_2 B11_2 B10_2 -37.67(10) . . . . ?
C2_2 B5_2 B11_2 B12_2 -97.27(12) . . . . ?
C1_2 B5_2 B11_2 B12_2 -62.11(14) . . . . ?
B4_2 B5_2 B11_2 B12_2 0.05(14) . . . . ?
B10_2 B5_2 B11_2 B12_2 37.72(10) . . . . ?
C2_2 B11_2 B12_2 B7_2 39.01(10) . . . . ?
B10_2 B11_2 B12_2 B7_2 138.20(11) . . . . ?
B5_2 B11_2 B12_2 B7_2 100.58(12) . . . . ?
C2_2 B11_2 B12_2 B9_2 -61.70(13) . . . . ?
B7_2 B11_2 B12_2 B9_2 -100.71(12) . . . . ?
B10_2 B11_2 B12_2 B9_2 37.49(10) . . . . ?
B5_2 B11_2 B12_2 B9_2 -0.12(14) . . . . ?
C2_2 B11_2 B12_2 B8_2 1.60(14) . . . . ?
B7_2 B11_2 B12_2 B8_2 -37.41(11) . . . . ?
B10_2 B11_2 B12_2 B8_2 100.79(12) . . . . ?
B5_2 B11_2 B12_2 B8_2 63.17(13) . . . . ?
C2_2 B11_2 B12_2 B10_2 -99.19(11) . . . . ?
B7_2 B11_2 B12_2 B10_2 -138.20(11) . . . . ?
B5_2 B11_2 B12_2 B10_2 -37.62(10) . . . . ?
C2_2 B7_2 B12_2 B11_2 -39.23(10) . . . . ?
B6_2 B7_2 B12_2 B11_2 -100.76(12) . . . . ?
B8_2 B7_2 B12_2 B11_2 -137.92(11) . . . . ?
C2_2 B7_2 B12_2 B9_2 61.01(13) . . . . ?
B11_2 B7_2 B12_2 B9_2 100.24(12) . . . . ?
B6_2 B7_2 B12_2 B9_2 -0.52(14) . . . . ?
B8_2 B7_2 B12_2 B9_2 -37.68(10) . . . . ?
C2_2 B7_2 B12_2 B8_2 98.69(12) . . . . ?
B11_2 B7_2 B12_2 B8_2 137.92(11) . . . . ?
B6_2 B7_2 B12_2 B8_2 37.16(10) . . . . ?
C2_2 B7_2 B12_2 B10_2 -2.17(14) . . . . ?
B11_2 B7_2 B12_2 B10_2 37.06(10) . . . . ?
B6_2 B7_2 B12_2 B10_2 -63.70(14) . . . . ?
B8_2 B7_2 B12_2 B10_2 -100.86(12) . . . . ?
B10_2 B9_2 B12_2 B11_2 -37.37(10) . . . . ?
B4_2 B9_2 B12_2 B11_2 0.15(14) . . . . ?
B8_2 B9_2 B12_2 B11_2 100.47(12) . . . . ?
B3_2 B9_2 B12_2 B11_2 63.16(13) . . . . ?
B10_2 B9_2 B12_2 B7_2 -100.26(12) . . . . ?
B4_2 B9_2 B12_2 B7_2 -62.74(13) . . . . ?
B8_2 B9_2 B12_2 B7_2 37.58(10) . . . . ?
B3_2 B9_2 B12_2 B7_2 0.27(14) . . . . ?
B10_2 B9_2 B12_2 B8_2 -137.83(11) . . . . ?
B4_2 B9_2 B12_2 B8_2 -100.32(12) . . . . ?
B3_2 B9_2 B12_2 B8_2 -37.31(10) . . . . ?
B4_2 B9_2 B12_2 B10_2 37.52(10) . . . . ?
B8_2 B9_2 B12_2 B10_2 137.83(11) . . . . ?
B3_2 B9_2 B12_2 B10_2 100.53(12) . . . . ?
B6_2 B8_2 B12_2 B11_2 0.10(14) . . . . ?
B7_2 B8_2 B12_2 B11_2 37.31(10) . . . . ?
B3_2 B8_2 B12_2 B11_2 -63.08(14) . . . . ?
B9_2 B8_2 B12_2 B11_2 -100.49(12) . . . . ?
B6_2 B8_2 B12_2 B7_2 -37.22(10) . . . . ?
B3_2 B8_2 B12_2 B7_2 -100.39(12) . . . . ?
B9_2 B8_2 B12_2 B7_2 -137.80(11) . . . . ?
B6_2 B8_2 B12_2 B9_2 100.58(12) . . . . ?
B7_2 B8_2 B12_2 B9_2 137.80(11) . . . . ?
B3_2 B8_2 B12_2 B9_2 37.41(11) . . . . ?
B6_2 B8_2 B12_2 B10_2 62.99(14) . . . . ?
B7_2 B8_2 B12_2 B10_2 100.21(12) . . . . ?
B3_2 B8_2 B12_2 B10_2 -0.19(15) . . . . ?
B9_2 B8_2 B12_2 B10_2 -37.59(10) . . . . ?
B5_2 B10_2 B12_2 B11_2 37.41(10) . . . . ?
B9_2 B10_2 B12_2 B11_2 137.85(11) . . . . ?
B4_2 B10_2 B12_2 B11_2 100.37(12) . . . . ?
B11_2 B10_2 B12_2 B7_2 -37.07(10) . . . . ?
B5_2 B10_2 B12_2 B7_2 0.35(15) . . . . ?
B9_2 B10_2 B12_2 B7_2 100.79(12) . . . . ?
B4_2 B10_2 B12_2 B7_2 63.30(14) . . . . ?
B11_2 B10_2 B12_2 B9_2 -137.85(11) . . . . ?
B5_2 B10_2 B12_2 B9_2 -100.44(12) . . . . ?
B4_2 B10_2 B12_2 B9_2 -37.49(10) . . . . ?
B11_2 B10_2 B12_2 B8_2 -100.19(12) . . . . ?
B5_2 B10_2 B12_2 B8_2 -62.78(14) . . . . ?
B9_2 B10_2 B12_2 B8_2 37.66(10) . . . . ?
B4_2 B10_2 B12_2 B8_2 0.18(15) . . . . ?
C2_2 C1_2 B3_2 B6_2 -38.46(10) . . . . ?
B1_1 C1_2 B3_2 B6_2 109.06(13) . . . . ?
B4_2 C1_2 B3_2 B6_2 -139.84(11) . . . . ?
B5_2 C1_2 B3_2 B6_2 -102.43(11) . . . . ?
C2_2 C1_2 B3_2 B4_2 101.38(11) . . . . ?
B1_1 C1_2 B3_2 B4_2 -111.10(13) . . . . ?
B5_2 C1_2 B3_2 B4_2 37.41(10) . . . . ?
B6_2 C1_2 B3_2 B4_2 139.84(11) . . . . ?
C2_2 C1_2 B3_2 B8_2 0.03(13) . . . . ?
B1_1 C1_2 B3_2 B8_2 147.56(11) . . . . ?
B4_2 C1_2 B3_2 B8_2 -101.35(12) . . . . ?
B5_2 C1_2 B3_2 B8_2 -63.94(13) . . . . ?
B6_2 C1_2 B3_2 B8_2 38.49(10) . . . . ?
C2_2 C1_2 B3_2 B9_2 63.06(13) . . . . ?
B1_1 C1_2 B3_2 B9_2 -149.41(11) . . . . ?
B4_2 C1_2 B3_2 B9_2 -38.32(10) . . . . ?
B5_2 C1_2 B3_2 B9_2 -0.91(14) . . . . ?
B6_2 C1_2 B3_2 B9_2 101.52(12) . . . . ?
C2_2 B6_2 B3_2 C1_2 37.20(9) . . . . ?
B8_2 B6_2 B3_2 C1_2 136.55(11) . . . . ?
B7_2 B6_2 B3_2 C1_2 98.81(12) . . . . ?
C2_2 B6_2 B3_2 B4_2 1.58(14) . . . . ?
C1_2 B6_2 B3_2 B4_2 -35.62(10) . . . . ?
B8_2 B6_2 B3_2 B4_2 100.93(12) . . . . ?
B7_2 B6_2 B3_2 B4_2 63.19(13) . . . . ?
C2_2 B6_2 B3_2 B8_2 -99.35(11) . . . . ?
C1_2 B6_2 B3_2 B8_2 -136.55(11) . . . . ?
B7_2 B6_2 B3_2 B8_2 -37.74(11) . . . . ?
C2_2 B6_2 B3_2 B9_2 -62.00(13) . . . . ?
C1_2 B6_2 B3_2 B9_2 -99.21(11) . . . . ?
B8_2 B6_2 B3_2 B9_2 37.35(10) . . . . ?
B7_2 B6_2 B3_2 B9_2 -0.40(14) . . . . ?
B5_2 B4_2 B3_2 C1_2 -35.85(10) . . . . ?
B10_2 B4_2 B3_2 C1_2 -99.37(11) . . . . ?
B9_2 B4_2 B3_2 C1_2 -136.77(11) . . . . ?
C1_2 B4_2 B3_2 B6_2 35.93(10) . . . . ?
B5_2 B4_2 B3_2 B6_2 0.08(14) . . . . ?
B10_2 B4_2 B3_2 B6_2 -63.44(13) . . . . ?
B9_2 B4_2 B3_2 B6_2 -100.84(12) . . . . ?
C1_2 B4_2 B3_2 B8_2 99.35(12) . . . . ?
B5_2 B4_2 B3_2 B8_2 63.50(13) . . . . ?
B10_2 B4_2 B3_2 B8_2 -0.02(14) . . . . ?
B9_2 B4_2 B3_2 B8_2 -37.42(11) . . . . ?
C1_2 B4_2 B3_2 B9_2 136.77(11) . . . . ?
B5_2 B4_2 B3_2 B9_2 100.92(12) . . . . ?
B10_2 B4_2 B3_2 B9_2 37.40(10) . . . . ?
B6_2 B8_2 B3_2 C1_2 -38.46(10) . . . . ?
B7_2 B8_2 B3_2 C1_2 -0.86(14) . . . . ?
B12_2 B8_2 B3_2 C1_2 62.48(13) . . . . ?
B9_2 B8_2 B3_2 C1_2 99.80(11) . . . . ?
B7_2 B8_2 B3_2 B6_2 37.60(11) . . . . ?
B12_2 B8_2 B3_2 B6_2 100.94(12) . . . . ?
B9_2 B8_2 B3_2 B6_2 138.26(11) . . . . ?
B6_2 B8_2 B3_2 B4_2 -100.81(12) . . . . ?
B7_2 B8_2 B3_2 B4_2 -63.20(14) . . . . ?
B12_2 B8_2 B3_2 B4_2 0.13(15) . . . . ?
B9_2 B8_2 B3_2 B4_2 37.45(10) . . . . ?
B6_2 B8_2 B3_2 B9_2 -138.26(11) . . . . ?
B7_2 B8_2 B3_2 B9_2 -100.66(12) . . . . ?
B12_2 B8_2 B3_2 B9_2 -37.32(10) . . . . ?
B12_2 B9_2 B3_2 C1_2 -62.96(13) . . . . ?
B10_2 B9_2 B3_2 C1_2 0.59(14) . . . . ?
B4_2 B9_2 B3_2 C1_2 37.87(10) . . . . ?
B8_2 B9_2 B3_2 C1_2 -100.34(12) . . . . ?
B12_2 B9_2 B3_2 B6_2 0.08(14) . . . . ?
B10_2 B9_2 B3_2 B6_2 63.63(13) . . . . ?
B4_2 B9_2 B3_2 B6_2 100.91(12) . . . . ?
B8_2 B9_2 B3_2 B6_2 -37.30(10) . . . . ?
B12_2 B9_2 B3_2 B4_2 -100.83(12) . . . . ?
B10_2 B9_2 B3_2 B4_2 -37.28(10) . . . . ?
B8_2 B9_2 B3_2 B4_2 -138.21(12) . . . . ?
B12_2 B9_2 B3_2 B8_2 37.38(10) . . . . ?
B10_2 B9_2 B3_2 B8_2 100.93(12) . . . . ?
B4_2 B9_2 B3_2 B8_2 138.21(12) . . . . ?
C12_1 B1_1 N1_3 C6_3 144.85(12) . . . . ?
C1_1 B1_1 N1_3 C6_3 35.79(16) . . . . ?
C1_2 B1_1 N1_3 C6_3 -89.75(14) . . . . ?
C12_1 B1_1 N1_3 C2_3 -42.92(16) . . . . ?
C1_1 B1_1 N1_3 C2_3 -151.98(12) . . . . ?
C1_2 B1_1 N1_3 C2_3 82.48(14) . . . . ?
C8_3 N2_3 C4_3 C3_3 -177.23(13) . . . . ?
C7_3 N2_3 C4_3 C3_3 -5.4(2) . . . . ?
C8_3 N2_3 C4_3 C5_3 3.3(2) . . . . ?
C7_3 N2_3 C4_3 C5_3 175.12(13) . . . . ?
C2_3 C3_3 C4_3 N2_3 176.87(13) . . . . ?
C2_3 C3_3 C4_3 C5_3 -3.61(19) . . . . ?
N2_3 C4_3 C5_3 C6_3 -176.03(13) . . . . ?
C3_3 C4_3 C5_3 C6_3 4.4(2) . . . . ?
C2_3 N1_3 C6_3 C5_3 -2.7(2) . . . . ?
B1_1 N1_3 C6_3 C5_3 170.02(13) . . . . ?
C4_3 C5_3 C6_3 N1_3 -1.4(2) . . . . ?
C6_3 N1_3 C2_3 C3_3 3.56(19) . . . . ?
B1_1 N1_3 C2_3 C3_3 -169.13(12) . . . . ?
C4_3 C3_3 C2_3 N1_3 -0.4(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.3(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.1(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.3(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.2(2) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.5(2) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.3(2) . . . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.061



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2172387'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H28 B11 Br'
_chemical_formula_sum            'C23 H28 B11 Br'
_chemical_formula_weight         503.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.93950(10)
_cell_length_b                   9.82380(10)
_cell_length_c                   29.8355(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2620.15(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13077
_cell_measurement_theta_min      2.9750
_cell_measurement_theta_max      78.7750

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.190
_shelx_estimated_absorpt_T_min   0.550
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18877
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.962
_diffrn_reflns_theta_max         72.122
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5155
_reflns_number_gt                4989
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+1.5101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(2)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5155
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.71865(5) 1.02781(4) 0.44236(2) 0.02672(13) Uani 1 1 d . . . . .
B1 B 0.2760(5) 0.2932(4) 0.37233(12) 0.0201(7) Uani 1 1 d . . . . .
C002 C 0.5621(4) 0.8306(4) 0.39118(12) 0.0210(7) Uani 1 1 d . . . . .
H002 H 0.604650 0.876422 0.366213 0.025 Uiso 1 1 calc R U . . .
C003 C -0.1634(5) 0.5875(5) 0.41329(14) 0.0293(8) Uani 1 1 d . . . . .
H003 H -0.268562 0.601102 0.412524 0.035 Uiso 1 1 calc R U . . .
C004 C 0.0489(4) 0.4390(4) 0.42696(11) 0.0202(7) Uani 1 1 d . . . . .
C005 C 0.5891(4) 0.8758(4) 0.43403(12) 0.0207(7) Uani 1 1 d . . . . .
C006 C 0.1030(4) 0.3022(4) 0.44127(13) 0.0199(7) Uani 1 1 d . . . . .
C007 C 0.4082(4) 0.6485(4) 0.42118(12) 0.0187(7) Uani 1 1 d . . . . .
C008 C 0.5253(4) 0.8131(4) 0.47104(12) 0.0219(7) Uani 1 1 d . . . . .
H008 H 0.542959 0.846851 0.500407 0.026 Uiso 1 1 calc R U . . .
C009 C 0.1468(4) 0.5457(4) 0.41546(11) 0.0191(7) Uani 1 1 d . . . . .
C00A C 0.4716(4) 0.7169(4) 0.38483(12) 0.0205(7) Uani 1 1 d . . . . .
H00A H 0.452605 0.685314 0.355273 0.025 Uiso 1 1 calc R U . . .
C00B C -0.1054(4) 0.4630(5) 0.42583(12) 0.0248(7) Uani 1 1 d . . . . .
H00B H -0.171979 0.391684 0.433910 0.030 Uiso 1 1 calc R U . . .
C00C C -0.0669(5) 0.6930(4) 0.40177(14) 0.0287(8) Uani 1 1 d . . . . .
H00C H -0.105704 0.779206 0.393232 0.034 Uiso 1 1 calc R U . . .
C00D C 0.3142(3) 0.5211(4) 0.41593(10) 0.0179(7) Uani 1 1 d . . . . .
H00D H 0.335240 0.463085 0.442754 0.021 Uiso 1 1 calc R U . . .
C00E C 0.0870(4) 0.6711(4) 0.40287(12) 0.0230(7) Uani 1 1 d . . . . .
H00E H 0.152687 0.743112 0.394876 0.028 Uiso 1 1 calc R U . . .
C00F C 0.0439(4) 0.2428(4) 0.47987(12) 0.0225(7) Uani 1 1 d . . . . .
H00F H -0.030520 0.289876 0.496481 0.027 Uiso 1 1 calc R U . . .
C00G C 0.2086(4) 0.2286(4) 0.41543(11) 0.0195(7) Uani 1 1 d . . . . .
C00I C 0.1983(4) 0.0441(4) 0.46998(12) 0.0245(7) Uani 1 1 d . . . . .
H00I H 0.232684 -0.041950 0.480216 0.029 Uiso 1 1 calc R U . . .
C00J C 0.3548(4) 0.4348(4) 0.37455(12) 0.0206(7) Uani 1 1 d . . . . .
H00G H 0.464378 0.420328 0.374263 0.025 Uiso 1 1 calc R U . . .
H00H H 0.328513 0.486882 0.347264 0.025 Uiso 1 1 calc R U . . .
C00K C 0.0921(4) 0.1165(4) 0.49431(13) 0.0249(8) Uani 1 1 d . . . . .
H00K H 0.052266 0.078860 0.521100 0.030 Uiso 1 1 calc R U . . .
C00L C 0.4347(4) 0.6998(4) 0.46419(12) 0.0218(7) Uani 1 1 d . . . . .
H00L H 0.389932 0.656261 0.489261 0.026 Uiso 1 1 calc R U . . .
C00M C 0.2532(4) 0.0997(4) 0.43052(11) 0.0216(7) Uani 1 1 d . . . . .
H00M H 0.323033 0.049015 0.413257 0.026 Uiso 1 1 calc R U . . .
C1_1 C 0.2732(5) 0.2146(4) 0.32515(11) 0.0231(7) Uani 1 1 d . . . . .
C2_1 C 0.1124(6) 0.1823(5) 0.29939(16) 0.0396(11) Uani 1 1 d . . . . .
C3_1 C -0.0308(6) 0.2264(7) 0.3218(2) 0.0567(16) Uani 1 1 d . . . . .
H3A_1 H -0.113679 0.219676 0.300447 0.085 Uiso 1 1 calc R U . . .
H3B_1 H -0.020958 0.320787 0.332021 0.085 Uiso 1 1 calc R U . . .
H3C_1 H -0.050816 0.167308 0.347617 0.085 Uiso 1 1 calc R U . . .
B4_1 B 0.4112(6) 0.2517(5) 0.28663(14) 0.0315(10) Uani 1 1 d . . . . .
H4_1 H 0.506170 0.323664 0.292739 0.038 Uiso 1 1 calc R U . . .
B5_1 B 0.4008(6) 0.0907(5) 0.31357(15) 0.0270(9) Uani 1 1 d . . . . .
H5_1 H 0.489567 0.057339 0.337686 0.032 Uiso 1 1 calc R U . . .
B6_1 B 0.2106(6) 0.0478(5) 0.32211(15) 0.0326(10) Uani 1 1 d . . . . .
H6_1 H 0.172188 -0.013351 0.351622 0.039 Uiso 1 1 calc R U . . .
B7_1 B 0.1246(7) 0.0346(7) 0.26891(19) 0.0471(13) Uani 1 1 d . . . . .
H7_1 H 0.028033 -0.035864 0.263096 0.056 Uiso 1 1 calc R U . . .
B8_1 B 0.1353(9) 0.1959(7) 0.2420(2) 0.0551(18) Uani 1 1 d . . . . .
H8_1 H 0.046234 0.231634 0.218359 0.066 Uiso 1 1 calc R U . . .
B9_1 B 0.3233(9) 0.2367(6) 0.23341(16) 0.0464(16) Uani 1 1 d . . . . .
H9_1 H 0.359920 0.299218 0.203992 0.056 Uiso 1 1 calc R U . . .
B10_1 B 0.4332(7) 0.0996(6) 0.25461(16) 0.0399(13) Uani 1 1 d . . . . .
H10_1 H 0.543097 0.070744 0.239272 0.048 Uiso 1 1 calc R U . . .
B11_1 B 0.3085(7) -0.0255(6) 0.27699(15) 0.0376(12) Uani 1 1 d . . . . .
H11_1 H 0.335816 -0.136762 0.276500 0.045 Uiso 1 1 calc R U . . .
B12_1 B 0.2621(9) 0.0653(5) 0.22728(16) 0.0495(16) Uani 1 1 d . . . . .
H12_1 H 0.258600 0.013759 0.193818 0.059 Uiso 1 1 calc R U . . .
B3_1 B 0.2259(8) 0.3101(5) 0.27906(15) 0.0383(12) Uani 1 1 d . . . . .
H3_1 H 0.196930 0.420865 0.280639 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C005 1.906(4) . ?
B1 C00G 1.555(5) . ?
B1 C00J 1.560(5) . ?
B1 C1_1 1.606(5) . ?
C002 C005 1.374(5) . ?
C002 C00A 1.392(6) . ?
C002 H002 0.9500 . ?
C003 C00B 1.380(6) . ?
C003 C00C 1.391(6) . ?
C003 H003 0.9500 . ?
C004 C00B 1.400(5) . ?
C004 C009 1.407(5) . ?
C004 C006 1.491(5) . ?
C005 C008 1.387(5) . ?
C006 C00F 1.395(6) . ?
C006 C00G 1.417(5) . ?
C007 C00A 1.396(5) . ?
C007 C00L 1.398(5) . ?
C007 C00D 1.516(5) . ?
C008 C00L 1.392(6) . ?
C008 H008 0.9500 . ?
C009 C00E 1.394(6) . ?
C009 C00D 1.516(4) . ?
C00A H00A 0.9500 . ?
C00B H00B 0.9500 . ?
C00C C00E 1.394(6) . ?
C00C H00C 0.9500 . ?
C00D C00J 1.541(5) . ?
C00D H00D 1.0000 . ?
C00E H00E 0.9500 . ?
C00F C00K 1.382(6) . ?
C00F H00F 0.9500 . ?
C00G C00M 1.402(5) . ?
C00I C00M 1.388(5) . ?
C00I C00K 1.391(6) . ?
C00I H00I 0.9500 . ?
C00J H00G 0.9900 . ?
C00J H00H 0.9900 . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C1_1 C2_1 1.660(6) . ?
C1_1 B5_1 1.704(6) . ?
C1_1 B3_1 1.717(6) . ?
C1_1 B4_1 1.725(6) . ?
C1_1 B6_1 1.733(6) . ?
C2_1 C3_1 1.508(8) . ?
C2_1 B7_1 1.715(7) . ?
C2_1 B6_1 1.724(7) . ?
C2_1 B3_1 1.725(8) . ?
C2_1 B8_1 1.730(8) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
B4_1 B3_1 1.767(8) . ?
B4_1 B5_1 1.777(7) . ?
B4_1 B9_1 1.778(7) . ?
B4_1 B10_1 1.784(7) . ?
B4_1 H4_1 1.1200 . ?
B5_1 B6_1 1.770(8) . ?
B5_1 B11_1 1.782(7) . ?
B5_1 B10_1 1.785(6) . ?
B5_1 H5_1 1.1200 . ?
B6_1 B11_1 1.760(6) . ?
B6_1 B7_1 1.768(7) . ?
B6_1 H6_1 1.1200 . ?
B7_1 B11_1 1.763(9) . ?
B7_1 B12_1 1.773(10) . ?
B7_1 B8_1 1.779(10) . ?
B7_1 H7_1 1.1200 . ?
B8_1 B9_1 1.746(11) . ?
B8_1 B12_1 1.767(9) . ?
B8_1 B3_1 1.771(8) . ?
B8_1 H8_1 1.1200 . ?
B9_1 B3_1 1.770(8) . ?
B9_1 B12_1 1.780(8) . ?
B9_1 B10_1 1.784(8) . ?
B9_1 H9_1 1.1200 . ?
B10_1 B12_1 1.766(9) . ?
B10_1 B11_1 1.789(8) . ?
B10_1 H10_1 1.1200 . ?
B11_1 B12_1 1.780(7) . ?
B11_1 H11_1 1.1200 . ?
B12_1 H12_1 1.1200 . ?
B3_1 H3_1 1.1200 . ?

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
C00G B1 C00J 120.2(3) . . ?
C00G B1 C1_1 121.5(3) . . ?
C00J B1 C1_1 118.2(3) . . ?
C005 C002 C00A 119.2(3) . . ?
C005 C002 H002 120.4 . . ?
C00A C002 H002 120.4 . . ?
C00B C003 C00C 119.6(4) . . ?
C00B C003 H003 120.2 . . ?
C00C C003 H003 120.2 . . ?
C00B C004 C009 118.8(3) . . ?
C00B C004 C006 118.5(3) . . ?
C009 C004 C006 122.6(3) . . ?
C002 C005 C008 121.7(4) . . ?
C002 C005 Br01 118.7(3) . . ?
C008 C005 Br01 119.6(3) . . ?
C00F C006 C00G 119.2(3) . . ?
C00F C006 C004 119.4(3) . . ?
C00G C006 C004 121.3(3) . . ?
C00A C007 C00L 118.1(3) . . ?
C00A C007 C00D 122.8(3) . . ?
C00L C007 C00D 119.1(3) . . ?
C005 C008 C00L 118.5(3) . . ?
C005 C008 H008 120.7 . . ?
C00L C008 H008 120.7 . . ?
C00E C009 C004 119.0(3) . . ?
C00E C009 C00D 121.4(4) . . ?
C004 C009 C00D 119.5(4) . . ?
C002 C00A C007 121.1(3) . . ?
C002 C00A H00A 119.5 . . ?
C007 C00A H00A 119.5 . . ?
C003 C00B C004 121.7(4) . . ?
C003 C00B H00B 119.2 . . ?
C004 C00B H00B 119.2 . . ?
C003 C00C C00E 119.4(4) . . ?
C003 C00C H00C 120.3 . . ?
C00E C00C H00C 120.3 . . ?
C007 C00D C009 114.6(3) . . ?
C007 C00D C00J 114.0(3) . . ?
C009 C00D C00J 108.2(3) . . ?
C007 C00D H00D 106.5 . . ?
C009 C00D H00D 106.5 . . ?
C00J C00D H00D 106.5 . . ?
C00C C00E C009 121.4(4) . . ?
C00C C00E H00E 119.3 . . ?
C009 C00E H00E 119.3 . . ?
C00K C00F C006 121.0(3) . . ?
C00K C00F H00F 119.5 . . ?
C006 C00F H00F 119.5 . . ?
C00M C00G C006 118.4(3) . . ?
C00M C00G B1 121.6(3) . . ?
C006 C00G B1 120.0(3) . . ?
C00M C00I C00K 118.9(4) . . ?
C00M C00I H00I 120.6 . . ?
C00K C00I H00I 120.6 . . ?
C00D C00J B1 114.7(3) . . ?
C00D C00J H00G 108.6 . . ?
B1 C00J H00G 108.6 . . ?
C00D C00J H00H 108.6 . . ?
B1 C00J H00H 108.6 . . ?
H00G C00J H00H 107.6 . . ?
C00F C00K C00I 120.6(3) . . ?
C00F C00K H00K 119.7 . . ?
C00I C00K H00K 119.7 . . ?
C008 C00L C007 121.4(3) . . ?
C008 C00L H00L 119.3 . . ?
C007 C00L H00L 119.3 . . ?
C00I C00M C00G 121.8(3) . . ?
C00I C00M H00M 119.1 . . ?
C00G C00M H00M 119.1 . . ?
B1 C1_1 C2_1 120.7(3) . . ?
B1 C1_1 B5_1 120.7(3) . . ?
C2_1 C1_1 B5_1 110.4(3) . . ?
B1 C1_1 B3_1 116.3(3) . . ?
C2_1 C1_1 B3_1 61.4(3) . . ?
B5_1 C1_1 B3_1 113.1(3) . . ?
B1 C1_1 B4_1 118.1(3) . . ?
C2_1 C1_1 B4_1 110.6(3) . . ?
B5_1 C1_1 B4_1 62.4(3) . . ?
B3_1 C1_1 B4_1 61.8(3) . . ?
B1 C1_1 B6_1 120.4(3) . . ?
C2_1 C1_1 B6_1 61.0(3) . . ?
B5_1 C1_1 B6_1 62.0(3) . . ?
B3_1 C1_1 B6_1 113.3(3) . . ?
B4_1 C1_1 B6_1 113.3(3) . . ?
C3_1 C2_1 C1_1 118.3(4) . . ?
C3_1 C2_1 B7_1 122.1(5) . . ?
C1_1 C2_1 B7_1 110.6(4) . . ?
C3_1 C2_1 B6_1 118.5(5) . . ?
C1_1 C2_1 B6_1 61.6(3) . . ?
B7_1 C2_1 B6_1 61.9(3) . . ?
C3_1 C2_1 B3_1 116.5(5) . . ?
C1_1 C2_1 B3_1 60.9(3) . . ?
B7_1 C2_1 B3_1 113.1(4) . . ?
B6_1 C2_1 B3_1 113.3(4) . . ?
C3_1 C2_1 B8_1 121.2(5) . . ?
C1_1 C2_1 B8_1 109.9(4) . . ?
B7_1 C2_1 B8_1 62.2(4) . . ?
B6_1 C2_1 B8_1 112.8(4) . . ?
B3_1 C2_1 B8_1 61.7(3) . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 B4_1 B3_1 58.9(3) . . ?
C1_1 B4_1 B5_1 58.2(2) . . ?
B3_1 B4_1 B5_1 107.3(4) . . ?
C1_1 B4_1 B9_1 105.2(4) . . ?
B3_1 B4_1 B9_1 59.9(3) . . ?
B5_1 B4_1 B9_1 107.9(4) . . ?
C1_1 B4_1 B10_1 105.0(4) . . ?
B3_1 B4_1 B10_1 107.9(4) . . ?
B5_1 B4_1 B10_1 60.2(3) . . ?
B9_1 B4_1 B10_1 60.1(3) . . ?
C1_1 B4_1 H4_1 124.5 . . ?
B3_1 B4_1 H4_1 121.7 . . ?
B5_1 B4_1 H4_1 121.9 . . ?
B9_1 B4_1 H4_1 122.2 . . ?
B10_1 B4_1 H4_1 122.2 . . ?
C1_1 B5_1 B6_1 59.8(3) . . ?
C1_1 B5_1 B4_1 59.4(3) . . ?
B6_1 B5_1 B4_1 109.1(3) . . ?
C1_1 B5_1 B11_1 105.8(3) . . ?
B6_1 B5_1 B11_1 59.4(3) . . ?
B4_1 B5_1 B11_1 108.5(3) . . ?
C1_1 B5_1 B10_1 105.9(3) . . ?
B6_1 B5_1 B10_1 108.0(4) . . ?
B4_1 B5_1 B10_1 60.1(3) . . ?
B11_1 B5_1 B10_1 60.2(3) . . ?
C1_1 B5_1 H5_1 123.6 . . ?
B6_1 B5_1 H5_1 121.2 . . ?
B4_1 B5_1 H5_1 120.9 . . ?
B11_1 B5_1 H5_1 122.3 . . ?
B10_1 B5_1 H5_1 122.2 . . ?
C2_1 B6_1 C1_1 57.4(3) . . ?
C2_1 B6_1 B11_1 105.4(3) . . ?
C1_1 B6_1 B11_1 105.4(4) . . ?
C2_1 B6_1 B7_1 58.8(3) . . ?
C1_1 B6_1 B7_1 104.9(4) . . ?
B11_1 B6_1 B7_1 60.0(3) . . ?
C2_1 B6_1 B5_1 104.5(3) . . ?
C1_1 B6_1 B5_1 58.2(3) . . ?
B11_1 B6_1 B5_1 60.6(3) . . ?
B7_1 B6_1 B5_1 107.8(4) . . ?
C2_1 B6_1 H6_1 124.3 . . ?
C1_1 B6_1 H6_1 124.4 . . ?
B11_1 B6_1 H6_1 122.3 . . ?
B7_1 B6_1 H6_1 122.2 . . ?
B5_1 B6_1 H6_1 122.4 . . ?
C2_1 B7_1 B11_1 105.7(4) . . ?
C2_1 B7_1 B6_1 59.3(3) . . ?
B11_1 B7_1 B6_1 59.8(3) . . ?
C2_1 B7_1 B12_1 105.7(5) . . ?
B11_1 B7_1 B12_1 60.4(3) . . ?
B6_1 B7_1 B12_1 108.4(4) . . ?
C2_1 B7_1 B8_1 59.3(3) . . ?
B11_1 B7_1 B8_1 108.0(5) . . ?
B6_1 B7_1 B8_1 108.4(4) . . ?
B12_1 B7_1 B8_1 59.6(4) . . ?
C2_1 B7_1 H7_1 123.8 . . ?
B11_1 B7_1 H7_1 122.2 . . ?
B6_1 B7_1 H7_1 121.3 . . ?
B12_1 B7_1 H7_1 122.1 . . ?
B8_1 B7_1 H7_1 121.5 . . ?
C2_1 B8_1 B9_1 106.1(4) . . ?
C2_1 B8_1 B12_1 105.4(4) . . ?
B9_1 B8_1 B12_1 60.9(4) . . ?
C2_1 B8_1 B3_1 59.0(3) . . ?
B9_1 B8_1 B3_1 60.4(4) . . ?
B12_1 B8_1 B3_1 108.8(5) . . ?
C2_1 B8_1 B7_1 58.5(3) . . ?
B9_1 B8_1 B7_1 108.8(5) . . ?
B12_1 B8_1 B7_1 60.0(4) . . ?
B3_1 B8_1 B7_1 107.9(4) . . ?
C2_1 B8_1 H8_1 124.3 . . ?
B9_1 B8_1 H8_1 121.3 . . ?
B12_1 B8_1 H8_1 121.8 . . ?
B3_1 B8_1 H8_1 121.3 . . ?
B7_1 B8_1 H8_1 121.7 . . ?
B8_1 B9_1 B3_1 60.5(4) . . ?
B8_1 B9_1 B4_1 108.3(4) . . ?
B3_1 B9_1 B4_1 59.8(3) . . ?
B8_1 B9_1 B12_1 60.1(4) . . ?
B3_1 B9_1 B12_1 108.2(5) . . ?
B4_1 B9_1 B12_1 107.8(4) . . ?
B8_1 B9_1 B10_1 107.7(4) . . ?
B3_1 B9_1 B10_1 107.8(3) . . ?
B4_1 B9_1 B10_1 60.1(3) . . ?
B12_1 B9_1 B10_1 59.4(3) . . ?
B8_1 B9_1 H9_1 121.5 . . ?
B3_1 B9_1 H9_1 121.6 . . ?
B4_1 B9_1 H9_1 121.7 . . ?
B12_1 B9_1 H9_1 121.9 . . ?
B10_1 B9_1 H9_1 122.1 . . ?
B12_1 B10_1 B9_1 60.2(4) . . ?
B12_1 B10_1 B4_1 108.1(4) . . ?
B9_1 B10_1 B4_1 59.8(3) . . ?
B12_1 B10_1 B5_1 107.8(4) . . ?
B9_1 B10_1 B5_1 107.3(4) . . ?
B4_1 B10_1 B5_1 59.7(3) . . ?
B12_1 B10_1 B11_1 60.1(3) . . ?
B9_1 B10_1 B11_1 107.9(5) . . ?
B4_1 B10_1 B11_1 107.9(4) . . ?
B5_1 B10_1 B11_1 59.8(3) . . ?
B12_1 B10_1 H10_1 121.5 . . ?
B9_1 B10_1 H10_1 122.0 . . ?
B4_1 B10_1 H10_1 121.8 . . ?
B5_1 B10_1 H10_1 122.2 . . ?
B11_1 B10_1 H10_1 121.7 . . ?
B6_1 B11_1 B7_1 60.3(3) . . ?
B6_1 B11_1 B12_1 108.4(4) . . ?
B7_1 B11_1 B12_1 60.1(4) . . ?
B6_1 B11_1 B5_1 60.0(3) . . ?
B7_1 B11_1 B5_1 107.5(3) . . ?
B12_1 B11_1 B5_1 107.3(4) . . ?
B6_1 B11_1 B10_1 108.3(4) . . ?
B7_1 B11_1 B10_1 107.5(4) . . ?
B12_1 B11_1 B10_1 59.3(3) . . ?
B5_1 B11_1 B10_1 60.0(3) . . ?
B6_1 B11_1 H11_1 121.2 . . ?
B7_1 B11_1 H11_1 121.9 . . ?
B12_1 B11_1 H11_1 122.0 . . ?
B5_1 B11_1 H11_1 122.1 . . ?
B10_1 B11_1 H11_1 122.0 . . ?
B10_1 B12_1 B8_1 107.6(4) . . ?
B10_1 B12_1 B7_1 108.0(3) . . ?
B8_1 B12_1 B7_1 60.3(4) . . ?
B10_1 B12_1 B11_1 60.6(3) . . ?
B8_1 B12_1 B11_1 107.9(4) . . ?
B7_1 B12_1 B11_1 59.5(3) . . ?
B10_1 B12_1 B9_1 60.4(3) . . ?
B8_1 B12_1 B9_1 59.0(4) . . ?
B7_1 B12_1 B9_1 107.6(4) . . ?
B11_1 B12_1 B9_1 108.5(4) . . ?
B10_1 B12_1 H12_1 121.4 . . ?
B8_1 B12_1 H12_1 122.1 . . ?
B7_1 B12_1 H12_1 121.9 . . ?
B11_1 B12_1 H12_1 121.5 . . ?
B9_1 B12_1 H12_1 121.9 . . ?
C1_1 B3_1 C2_1 57.7(3) . . ?
C1_1 B3_1 B4_1 59.3(3) . . ?
C2_1 B3_1 B4_1 105.7(3) . . ?
C1_1 B3_1 B9_1 105.8(4) . . ?
C2_1 B3_1 B9_1 105.3(4) . . ?
B4_1 B3_1 B9_1 60.3(3) . . ?
C1_1 B3_1 B8_1 105.5(4) . . ?
C2_1 B3_1 B8_1 59.3(3) . . ?
B4_1 B3_1 B8_1 107.6(4) . . ?
B9_1 B3_1 B8_1 59.1(4) . . ?
C1_1 B3_1 H3_1 123.7 . . ?
C2_1 B3_1 H3_1 123.8 . . ?
B4_1 B3_1 H3_1 121.8 . . ?
B9_1 B3_1 H3_1 122.8 . . ?
B8_1 B3_1 H3_1 122.4 . . ?

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
C00A C002 C005 C008 -1.7(5) . . . . ?
C00A C002 C005 Br01 177.9(3) . . . . ?
C00B C004 C006 C00F -47.5(5) . . . . ?
C009 C004 C006 C00F 131.2(4) . . . . ?
C00B C004 C006 C00G 129.8(4) . . . . ?
C009 C004 C006 C00G -51.5(5) . . . . ?
C002 C005 C008 C00L 1.6(6) . . . . ?
Br01 C005 C008 C00L -178.1(3) . . . . ?
C00B C004 C009 C00E -0.7(5) . . . . ?
C006 C004 C009 C00E -179.3(3) . . . . ?
C00B C004 C009 C00D -179.2(3) . . . . ?
C006 C004 C009 C00D 2.1(5) . . . . ?
C005 C002 C00A C007 0.0(5) . . . . ?
C00L C007 C00A C002 1.8(5) . . . . ?
C00D C007 C00A C002 -177.5(3) . . . . ?
C00C C003 C00B C004 -0.6(6) . . . . ?
C009 C004 C00B C003 0.7(5) . . . . ?
C006 C004 C00B C003 179.5(3) . . . . ?
C00B C003 C00C C00E 0.3(6) . . . . ?
C00A C007 C00D C009 -96.8(4) . . . . ?
C00L C007 C00D C009 83.9(4) . . . . ?
C00A C007 C00D C00J 28.7(5) . . . . ?
C00L C007 C00D C00J -150.6(3) . . . . ?
C00E C009 C00D C007 24.3(4) . . . . ?
C004 C009 C00D C007 -157.1(3) . . . . ?
C00E C009 C00D C00J -104.1(4) . . . . ?
C004 C009 C00D C00J 74.4(4) . . . . ?
C003 C00C C00E C009 -0.3(6) . . . . ?
C004 C009 C00E C00C 0.5(5) . . . . ?
C00D C009 C00E C00C 179.0(3) . . . . ?
C00G C006 C00F C00K 3.1(5) . . . . ?
C004 C006 C00F C00K -179.5(3) . . . . ?
C00F C006 C00G C00M -1.9(5) . . . . ?
C004 C006 C00G C00M -179.2(3) . . . . ?
C00F C006 C00G B1 -179.9(3) . . . . ?
C004 C006 C00G B1 2.8(5) . . . . ?
C00J B1 C00G C00M -122.8(4) . . . . ?
C1_1 B1 C00G C00M 54.5(5) . . . . ?
C00J B1 C00G C006 55.1(5) . . . . ?
C1_1 B1 C00G C006 -127.6(4) . . . . ?
C007 C00D C00J B1 171.5(3) . . . . ?
C009 C00D C00J B1 -59.7(4) . . . . ?
C00G B1 C00J C00D -19.6(5) . . . . ?
C1_1 B1 C00J C00D 163.1(3) . . . . ?
C006 C00F C00K C00I -1.6(6) . . . . ?
C00M C00I C00K C00F -1.1(6) . . . . ?
C005 C008 C00L C007 0.3(6) . . . . ?
C00A C007 C00L C008 -2.0(5) . . . . ?
C00D C007 C00L C008 177.3(3) . . . . ?
C00K C00I C00M C00G 2.3(5) . . . . ?
C006 C00G C00M C00I -0.8(5) . . . . ?
B1 C00G C00M C00I 177.2(3) . . . . ?
C00G B1 C1_1 C2_1 66.0(5) . . . . ?
C00J B1 C1_1 C2_1 -116.6(4) . . . . ?
C00G B1 C1_1 B5_1 -79.7(5) . . . . ?
C00J B1 C1_1 B5_1 97.7(4) . . . . ?
C00G B1 C1_1 B3_1 136.9(4) . . . . ?
C00J B1 C1_1 B3_1 -45.8(5) . . . . ?
C00G B1 C1_1 B4_1 -152.6(4) . . . . ?
C00J B1 C1_1 B4_1 24.7(5) . . . . ?
C00G B1 C1_1 B6_1 -6.2(6) . . . . ?
C00J B1 C1_1 B6_1 171.1(4) . . . . ?
B1 C1_1 C2_1 C3_1 -1.1(7) . . . . ?
B5_1 C1_1 C2_1 C3_1 147.8(5) . . . . ?
B3_1 C1_1 C2_1 C3_1 -106.3(6) . . . . ?
B4_1 C1_1 C2_1 C3_1 -145.0(5) . . . . ?
B6_1 C1_1 C2_1 C3_1 109.0(6) . . . . ?
B1 C1_1 C2_1 B7_1 -149.1(4) . . . . ?
B5_1 C1_1 C2_1 B7_1 -0.2(5) . . . . ?
B3_1 C1_1 C2_1 B7_1 105.7(4) . . . . ?
B4_1 C1_1 C2_1 B7_1 66.9(5) . . . . ?
B6_1 C1_1 C2_1 B7_1 -39.1(4) . . . . ?
B1 C1_1 C2_1 B6_1 -110.1(4) . . . . ?
B5_1 C1_1 C2_1 B6_1 38.8(3) . . . . ?
B3_1 C1_1 C2_1 B6_1 144.7(3) . . . . ?
B4_1 C1_1 C2_1 B6_1 106.0(4) . . . . ?
B1 C1_1 C2_1 B3_1 105.2(4) . . . . ?
B5_1 C1_1 C2_1 B3_1 -105.9(4) . . . . ?
B4_1 C1_1 C2_1 B3_1 -38.7(3) . . . . ?
B6_1 C1_1 C2_1 B3_1 -144.7(3) . . . . ?
B1 C1_1 C2_1 B8_1 144.1(4) . . . . ?
B5_1 C1_1 C2_1 B8_1 -67.0(4) . . . . ?
B3_1 C1_1 C2_1 B8_1 38.9(4) . . . . ?
B4_1 C1_1 C2_1 B8_1 0.1(5) . . . . ?
B6_1 C1_1 C2_1 B8_1 -105.9(4) . . . . ?
B1 C1_1 B4_1 B3_1 -106.4(4) . . . . ?
C2_1 C1_1 B4_1 B3_1 38.6(3) . . . . ?
B5_1 C1_1 B4_1 B3_1 141.6(3) . . . . ?
B6_1 C1_1 B4_1 B3_1 104.9(4) . . . . ?
B1 C1_1 B4_1 B5_1 112.0(4) . . . . ?
C2_1 C1_1 B4_1 B5_1 -103.0(4) . . . . ?
B3_1 C1_1 B4_1 B5_1 -141.6(3) . . . . ?
B6_1 C1_1 B4_1 B5_1 -36.7(3) . . . . ?
B1 C1_1 B4_1 B9_1 -146.1(3) . . . . ?
C2_1 C1_1 B4_1 B9_1 -1.1(4) . . . . ?
B5_1 C1_1 B4_1 B9_1 102.0(4) . . . . ?
B3_1 C1_1 B4_1 B9_1 -39.6(3) . . . . ?
B6_1 C1_1 B4_1 B9_1 65.3(4) . . . . ?
B1 C1_1 B4_1 B10_1 151.5(4) . . . . ?
C2_1 C1_1 B4_1 B10_1 -63.5(4) . . . . ?
B5_1 C1_1 B4_1 B10_1 39.5(3) . . . . ?
B3_1 C1_1 B4_1 B10_1 -102.1(4) . . . . ?
B6_1 C1_1 B4_1 B10_1 2.8(5) . . . . ?
B1 C1_1 B5_1 B6_1 110.5(4) . . . . ?
C2_1 C1_1 B5_1 B6_1 -38.4(3) . . . . ?
B3_1 C1_1 B5_1 B6_1 -105.0(4) . . . . ?
B4_1 C1_1 B5_1 B6_1 -141.6(3) . . . . ?
B1 C1_1 B5_1 B4_1 -107.9(4) . . . . ?
C2_1 C1_1 B5_1 B4_1 103.2(4) . . . . ?
B3_1 C1_1 B5_1 B4_1 36.6(4) . . . . ?
B6_1 C1_1 B5_1 B4_1 141.6(3) . . . . ?
B1 C1_1 B5_1 B11_1 149.6(4) . . . . ?
C2_1 C1_1 B5_1 B11_1 0.7(4) . . . . ?
B3_1 C1_1 B5_1 B11_1 -65.9(4) . . . . ?
B4_1 C1_1 B5_1 B11_1 -102.5(3) . . . . ?
B6_1 C1_1 B5_1 B11_1 39.1(3) . . . . ?
B1 C1_1 B5_1 B10_1 -147.6(4) . . . . ?
C2_1 C1_1 B5_1 B10_1 63.5(4) . . . . ?
B3_1 C1_1 B5_1 B10_1 -3.1(5) . . . . ?
B4_1 C1_1 B5_1 B10_1 -39.7(3) . . . . ?
B6_1 C1_1 B5_1 B10_1 101.9(4) . . . . ?
B3_1 B4_1 B5_1 C1_1 -33.9(3) . . . . ?
B9_1 B4_1 B5_1 C1_1 -97.1(4) . . . . ?
B10_1 B4_1 B5_1 C1_1 -134.9(4) . . . . ?
C1_1 B4_1 B5_1 B6_1 34.6(3) . . . . ?
B3_1 B4_1 B5_1 B6_1 0.7(4) . . . . ?
B9_1 B4_1 B5_1 B6_1 -62.4(4) . . . . ?
B10_1 B4_1 B5_1 B6_1 -100.3(4) . . . . ?
C1_1 B4_1 B5_1 B11_1 97.7(4) . . . . ?
B3_1 B4_1 B5_1 B11_1 63.9(4) . . . . ?
B9_1 B4_1 B5_1 B11_1 0.7(5) . . . . ?
B10_1 B4_1 B5_1 B11_1 -37.2(4) . . . . ?
C1_1 B4_1 B5_1 B10_1 134.9(4) . . . . ?
B3_1 B4_1 B5_1 B10_1 101.1(4) . . . . ?
B9_1 B4_1 B5_1 B10_1 37.9(4) . . . . ?
C3_1 C2_1 B6_1 C1_1 -108.6(4) . . . . ?
B7_1 C2_1 B6_1 C1_1 138.0(4) . . . . ?
B3_1 C2_1 B6_1 C1_1 33.4(3) . . . . ?
B8_1 C2_1 B6_1 C1_1 101.1(5) . . . . ?
C3_1 C2_1 B6_1 B11_1 152.6(4) . . . . ?
C1_1 C2_1 B6_1 B11_1 -98.7(4) . . . . ?
B7_1 C2_1 B6_1 B11_1 39.3(4) . . . . ?
B3_1 C2_1 B6_1 B11_1 -65.4(4) . . . . ?
B8_1 C2_1 B6_1 B11_1 2.4(5) . . . . ?
C3_1 C2_1 B6_1 B7_1 113.3(5) . . . . ?
C1_1 C2_1 B6_1 B7_1 -138.0(4) . . . . ?
B3_1 C2_1 B6_1 B7_1 -104.7(4) . . . . ?
B8_1 C2_1 B6_1 B7_1 -36.9(5) . . . . ?
C3_1 C2_1 B6_1 B5_1 -144.4(4) . . . . ?
C1_1 C2_1 B6_1 B5_1 -35.7(3) . . . . ?
B7_1 C2_1 B6_1 B5_1 102.3(4) . . . . ?
B3_1 C2_1 B6_1 B5_1 -2.4(4) . . . . ?
B8_1 C2_1 B6_1 B5_1 65.4(5) . . . . ?
B1 C1_1 B6_1 C2_1 110.6(4) . . . . ?
B5_1 C1_1 B6_1 C2_1 -138.3(3) . . . . ?
B3_1 C1_1 B6_1 C2_1 -33.5(4) . . . . ?
B4_1 C1_1 B6_1 C2_1 -101.5(4) . . . . ?
B1 C1_1 B6_1 B11_1 -150.7(4) . . . . ?
C2_1 C1_1 B6_1 B11_1 98.7(4) . . . . ?
B5_1 C1_1 B6_1 B11_1 -39.6(3) . . . . ?
B3_1 C1_1 B6_1 B11_1 65.2(5) . . . . ?
B4_1 C1_1 B6_1 B11_1 -2.8(4) . . . . ?
B1 C1_1 B6_1 B7_1 147.0(4) . . . . ?
C2_1 C1_1 B6_1 B7_1 36.3(4) . . . . ?
B5_1 C1_1 B6_1 B7_1 -102.0(4) . . . . ?
B3_1 C1_1 B6_1 B7_1 2.8(5) . . . . ?
B4_1 C1_1 B6_1 B7_1 -65.1(5) . . . . ?
B1 C1_1 B6_1 B5_1 -111.1(4) . . . . ?
C2_1 C1_1 B6_1 B5_1 138.3(3) . . . . ?
B3_1 C1_1 B6_1 B5_1 104.8(4) . . . . ?
B4_1 C1_1 B6_1 B5_1 36.8(3) . . . . ?
C1_1 B5_1 B6_1 C2_1 35.4(3) . . . . ?
B4_1 B5_1 B6_1 C2_1 0.9(4) . . . . ?
B11_1 B5_1 B6_1 C2_1 -99.8(4) . . . . ?
B10_1 B5_1 B6_1 C2_1 -62.9(4) . . . . ?
B4_1 B5_1 B6_1 C1_1 -34.5(3) . . . . ?
B11_1 B5_1 B6_1 C1_1 -135.1(3) . . . . ?
B10_1 B5_1 B6_1 C1_1 -98.3(3) . . . . ?
C1_1 B5_1 B6_1 B11_1 135.1(3) . . . . ?
B4_1 B5_1 B6_1 B11_1 100.7(4) . . . . ?
B10_1 B5_1 B6_1 B11_1 36.9(3) . . . . ?
C1_1 B5_1 B6_1 B7_1 96.8(4) . . . . ?
B4_1 B5_1 B6_1 B7_1 62.3(4) . . . . ?
B11_1 B5_1 B6_1 B7_1 -38.4(3) . . . . ?
B10_1 B5_1 B6_1 B7_1 -1.5(5) . . . . ?
C3_1 C2_1 B7_1 B11_1 -146.9(5) . . . . ?
C1_1 C2_1 B7_1 B11_1 -0.3(5) . . . . ?
B6_1 C2_1 B7_1 B11_1 -39.3(4) . . . . ?
B3_1 C2_1 B7_1 B11_1 65.8(5) . . . . ?
B8_1 C2_1 B7_1 B11_1 102.0(5) . . . . ?
C3_1 C2_1 B7_1 B6_1 -107.7(6) . . . . ?
C1_1 C2_1 B7_1 B6_1 38.9(4) . . . . ?
B3_1 C2_1 B7_1 B6_1 105.1(4) . . . . ?
B8_1 C2_1 B7_1 B6_1 141.2(5) . . . . ?
C3_1 C2_1 B7_1 B12_1 150.0(5) . . . . ?
C1_1 C2_1 B7_1 B12_1 -63.4(5) . . . . ?
B6_1 C2_1 B7_1 B12_1 -102.3(4) . . . . ?
B3_1 C2_1 B7_1 B12_1 2.8(5) . . . . ?
B8_1 C2_1 B7_1 B12_1 38.9(4) . . . . ?
C3_1 C2_1 B7_1 B8_1 111.1(6) . . . . ?
C1_1 C2_1 B7_1 B8_1 -102.3(5) . . . . ?
B6_1 C2_1 B7_1 B8_1 -141.2(5) . . . . ?
B3_1 C2_1 B7_1 B8_1 -36.1(4) . . . . ?
C1_1 B6_1 B7_1 C2_1 -35.7(4) . . . . ?
B11_1 B6_1 B7_1 C2_1 -135.2(4) . . . . ?
B5_1 B6_1 B7_1 C2_1 -96.5(4) . . . . ?
C2_1 B6_1 B7_1 B11_1 135.2(4) . . . . ?
C1_1 B6_1 B7_1 B11_1 99.5(4) . . . . ?
B5_1 B6_1 B7_1 B11_1 38.7(4) . . . . ?
C2_1 B6_1 B7_1 B12_1 97.8(5) . . . . ?
C1_1 B6_1 B7_1 B12_1 62.1(5) . . . . ?
B11_1 B6_1 B7_1 B12_1 -37.4(4) . . . . ?
B5_1 B6_1 B7_1 B12_1 1.3(5) . . . . ?
C2_1 B6_1 B7_1 B8_1 34.6(4) . . . . ?
C1_1 B6_1 B7_1 B8_1 -1.1(6) . . . . ?
B11_1 B6_1 B7_1 B8_1 -100.6(5) . . . . ?
B5_1 B6_1 B7_1 B8_1 -61.9(5) . . . . ?
C3_1 C2_1 B8_1 B9_1 144.9(5) . . . . ?
C1_1 C2_1 B8_1 B9_1 0.9(5) . . . . ?
B7_1 C2_1 B8_1 B9_1 -102.5(5) . . . . ?
B6_1 C2_1 B8_1 B9_1 -65.7(5) . . . . ?
B3_1 C2_1 B8_1 B9_1 39.4(4) . . . . ?
C3_1 C2_1 B8_1 B12_1 -151.6(5) . . . . ?
C1_1 C2_1 B8_1 B12_1 64.4(5) . . . . ?
B7_1 C2_1 B8_1 B12_1 -39.0(4) . . . . ?
B6_1 C2_1 B8_1 B12_1 -2.2(6) . . . . ?
B3_1 C2_1 B8_1 B12_1 102.9(5) . . . . ?
C3_1 C2_1 B8_1 B3_1 105.5(6) . . . . ?
C1_1 C2_1 B8_1 B3_1 -38.5(4) . . . . ?
B7_1 C2_1 B8_1 B3_1 -141.9(5) . . . . ?
B6_1 C2_1 B8_1 B3_1 -105.2(4) . . . . ?
C3_1 C2_1 B8_1 B7_1 -112.6(6) . . . . ?
C1_1 C2_1 B8_1 B7_1 103.4(4) . . . . ?
B6_1 C2_1 B8_1 B7_1 36.8(4) . . . . ?
B3_1 C2_1 B8_1 B7_1 141.9(5) . . . . ?
B11_1 B7_1 B8_1 C2_1 -97.9(4) . . . . ?
B6_1 B7_1 B8_1 C2_1 -34.6(4) . . . . ?
B12_1 B7_1 B8_1 C2_1 -135.5(4) . . . . ?
C2_1 B7_1 B8_1 B9_1 97.7(4) . . . . ?
B11_1 B7_1 B8_1 B9_1 -0.2(5) . . . . ?
B6_1 B7_1 B8_1 B9_1 63.1(5) . . . . ?
B12_1 B7_1 B8_1 B9_1 -37.8(4) . . . . ?
C2_1 B7_1 B8_1 B12_1 135.5(4) . . . . ?
B11_1 B7_1 B8_1 B12_1 37.6(4) . . . . ?
B6_1 B7_1 B8_1 B12_1 100.9(5) . . . . ?
C2_1 B7_1 B8_1 B3_1 33.7(4) . . . . ?
B11_1 B7_1 B8_1 B3_1 -64.2(5) . . . . ?
B6_1 B7_1 B8_1 B3_1 -0.9(7) . . . . ?
B12_1 B7_1 B8_1 B3_1 -101.8(5) . . . . ?
C2_1 B8_1 B9_1 B3_1 -38.7(3) . . . . ?
B12_1 B8_1 B9_1 B3_1 -137.7(4) . . . . ?
B7_1 B8_1 B9_1 B3_1 -100.3(4) . . . . ?
C2_1 B8_1 B9_1 B4_1 -1.5(5) . . . . ?
B12_1 B8_1 B9_1 B4_1 -100.5(4) . . . . ?
B3_1 B8_1 B9_1 B4_1 37.2(3) . . . . ?
B7_1 B8_1 B9_1 B4_1 -63.1(5) . . . . ?
C2_1 B8_1 B9_1 B12_1 99.0(4) . . . . ?
B3_1 B8_1 B9_1 B12_1 137.7(4) . . . . ?
B7_1 B8_1 B9_1 B12_1 37.4(3) . . . . ?
C2_1 B8_1 B9_1 B10_1 62.1(5) . . . . ?
B12_1 B8_1 B9_1 B10_1 -36.9(3) . . . . ?
B3_1 B8_1 B9_1 B10_1 100.8(4) . . . . ?
B7_1 B8_1 B9_1 B10_1 0.5(5) . . . . ?
C1_1 B4_1 B9_1 B8_1 1.6(5) . . . . ?
B3_1 B4_1 B9_1 B8_1 -37.6(4) . . . . ?
B5_1 B4_1 B9_1 B8_1 62.5(5) . . . . ?
B10_1 B4_1 B9_1 B8_1 100.4(4) . . . . ?
C1_1 B4_1 B9_1 B3_1 39.1(3) . . . . ?
B5_1 B4_1 B9_1 B3_1 100.0(4) . . . . ?
B10_1 B4_1 B9_1 B3_1 137.9(4) . . . . ?
C1_1 B4_1 B9_1 B12_1 -62.0(5) . . . . ?
B3_1 B4_1 B9_1 B12_1 -101.1(5) . . . . ?
B5_1 B4_1 B9_1 B12_1 -1.1(6) . . . . ?
B10_1 B4_1 B9_1 B12_1 36.8(4) . . . . ?
C1_1 B4_1 B9_1 B10_1 -98.8(4) . . . . ?
B3_1 B4_1 B9_1 B10_1 -137.9(4) . . . . ?
B5_1 B4_1 B9_1 B10_1 -37.9(4) . . . . ?
B8_1 B9_1 B10_1 B12_1 37.2(4) . . . . ?
B3_1 B9_1 B10_1 B12_1 101.1(5) . . . . ?
B4_1 B9_1 B10_1 B12_1 138.5(4) . . . . ?
B8_1 B9_1 B10_1 B4_1 -101.3(4) . . . . ?
B3_1 B9_1 B10_1 B4_1 -37.4(4) . . . . ?
B12_1 B9_1 B10_1 B4_1 -138.5(4) . . . . ?
B8_1 B9_1 B10_1 B5_1 -63.7(5) . . . . ?
B3_1 B9_1 B10_1 B5_1 0.1(6) . . . . ?
B4_1 B9_1 B10_1 B5_1 37.5(4) . . . . ?
B12_1 B9_1 B10_1 B5_1 -101.0(4) . . . . ?
B8_1 B9_1 B10_1 B11_1 -0.7(5) . . . . ?
B3_1 B9_1 B10_1 B11_1 63.2(5) . . . . ?
B4_1 B9_1 B10_1 B11_1 100.6(4) . . . . ?
B12_1 B9_1 B10_1 B11_1 -37.9(3) . . . . ?
C1_1 B4_1 B10_1 B12_1 61.9(4) . . . . ?
B3_1 B4_1 B10_1 B12_1 0.3(5) . . . . ?
B5_1 B4_1 B10_1 B12_1 100.4(4) . . . . ?
B9_1 B4_1 B10_1 B12_1 -37.2(4) . . . . ?
C1_1 B4_1 B10_1 B9_1 99.1(4) . . . . ?
B3_1 B4_1 B10_1 B9_1 37.5(4) . . . . ?
B5_1 B4_1 B10_1 B9_1 137.6(4) . . . . ?
C1_1 B4_1 B10_1 B5_1 -38.5(3) . . . . ?
B3_1 B4_1 B10_1 B5_1 -100.1(4) . . . . ?
B9_1 B4_1 B10_1 B5_1 -137.6(4) . . . . ?
C1_1 B4_1 B10_1 B11_1 -1.6(5) . . . . ?
B3_1 B4_1 B10_1 B11_1 -63.2(5) . . . . ?
B5_1 B4_1 B10_1 B11_1 36.9(4) . . . . ?
B9_1 B4_1 B10_1 B11_1 -100.8(5) . . . . ?
C1_1 B5_1 B10_1 B12_1 -61.7(4) . . . . ?
B6_1 B5_1 B10_1 B12_1 1.1(5) . . . . ?
B4_1 B5_1 B10_1 B12_1 -101.0(4) . . . . ?
B11_1 B5_1 B10_1 B12_1 37.6(3) . . . . ?
C1_1 B5_1 B10_1 B9_1 1.7(5) . . . . ?
B6_1 B5_1 B10_1 B9_1 64.5(5) . . . . ?
B4_1 B5_1 B10_1 B9_1 -37.6(4) . . . . ?
B11_1 B5_1 B10_1 B9_1 101.1(5) . . . . ?
C1_1 B5_1 B10_1 B4_1 39.3(4) . . . . ?
B6_1 B5_1 B10_1 B4_1 102.1(4) . . . . ?
B11_1 B5_1 B10_1 B4_1 138.6(4) . . . . ?
C1_1 B5_1 B10_1 B11_1 -99.3(4) . . . . ?
B6_1 B5_1 B10_1 B11_1 -36.5(3) . . . . ?
B4_1 B5_1 B10_1 B11_1 -138.6(4) . . . . ?
C2_1 B6_1 B11_1 B7_1 -38.7(4) . . . . ?
C1_1 B6_1 B11_1 B7_1 -98.5(4) . . . . ?
B5_1 B6_1 B11_1 B7_1 -137.0(4) . . . . ?
C2_1 B6_1 B11_1 B12_1 -1.5(5) . . . . ?
C1_1 B6_1 B11_1 B12_1 -61.3(5) . . . . ?
B7_1 B6_1 B11_1 B12_1 37.2(4) . . . . ?
B5_1 B6_1 B11_1 B12_1 -99.7(4) . . . . ?
C2_1 B6_1 B11_1 B5_1 98.2(4) . . . . ?
C1_1 B6_1 B11_1 B5_1 38.4(3) . . . . ?
B7_1 B6_1 B11_1 B5_1 137.0(4) . . . . ?
C2_1 B6_1 B11_1 B10_1 61.3(5) . . . . ?
C1_1 B6_1 B11_1 B10_1 1.6(5) . . . . ?
B7_1 B6_1 B11_1 B10_1 100.1(4) . . . . ?
B5_1 B6_1 B11_1 B10_1 -36.9(4) . . . . ?
C2_1 B7_1 B11_1 B6_1 39.0(4) . . . . ?
B12_1 B7_1 B11_1 B6_1 138.5(4) . . . . ?
B8_1 B7_1 B11_1 B6_1 101.3(4) . . . . ?
C2_1 B7_1 B11_1 B12_1 -99.5(5) . . . . ?
B6_1 B7_1 B11_1 B12_1 -138.5(4) . . . . ?
B8_1 B7_1 B11_1 B12_1 -37.3(4) . . . . ?
C2_1 B7_1 B11_1 B5_1 0.7(5) . . . . ?
B6_1 B7_1 B11_1 B5_1 -38.3(3) . . . . ?
B12_1 B7_1 B11_1 B5_1 100.2(4) . . . . ?
B8_1 B7_1 B11_1 B5_1 63.0(4) . . . . ?
C2_1 B7_1 B11_1 B10_1 -62.5(5) . . . . ?
B6_1 B7_1 B11_1 B10_1 -101.5(4) . . . . ?
B12_1 B7_1 B11_1 B10_1 37.0(3) . . . . ?
B8_1 B7_1 B11_1 B10_1 -0.3(5) . . . . ?
C1_1 B5_1 B11_1 B6_1 -39.3(3) . . . . ?
B4_1 B5_1 B11_1 B6_1 -101.7(4) . . . . ?
B10_1 B5_1 B11_1 B6_1 -138.9(4) . . . . ?
C1_1 B5_1 B11_1 B7_1 -0.9(4) . . . . ?
B6_1 B5_1 B11_1 B7_1 38.4(4) . . . . ?
B4_1 B5_1 B11_1 B7_1 -63.3(4) . . . . ?
B10_1 B5_1 B11_1 B7_1 -100.4(4) . . . . ?
C1_1 B5_1 B11_1 B12_1 62.4(5) . . . . ?
B6_1 B5_1 B11_1 B12_1 101.7(4) . . . . ?
B4_1 B5_1 B11_1 B12_1 0.0(5) . . . . ?
B10_1 B5_1 B11_1 B12_1 -37.2(4) . . . . ?
C1_1 B5_1 B11_1 B10_1 99.6(4) . . . . ?
B6_1 B5_1 B11_1 B10_1 138.9(4) . . . . ?
B4_1 B5_1 B11_1 B10_1 37.2(4) . . . . ?
B12_1 B10_1 B11_1 B6_1 -101.0(4) . . . . ?
B9_1 B10_1 B11_1 B6_1 -63.1(4) . . . . ?
B4_1 B10_1 B11_1 B6_1 0.0(5) . . . . ?
B5_1 B10_1 B11_1 B6_1 36.9(3) . . . . ?
B12_1 B10_1 B11_1 B7_1 -37.3(3) . . . . ?
B9_1 B10_1 B11_1 B7_1 0.6(4) . . . . ?
B4_1 B10_1 B11_1 B7_1 63.7(5) . . . . ?
B5_1 B10_1 B11_1 B7_1 100.5(4) . . . . ?
B9_1 B10_1 B11_1 B12_1 37.9(3) . . . . ?
B4_1 B10_1 B11_1 B12_1 101.0(4) . . . . ?
B5_1 B10_1 B11_1 B12_1 137.9(4) . . . . ?
B12_1 B10_1 B11_1 B5_1 -137.9(4) . . . . ?
B9_1 B10_1 B11_1 B5_1 -100.0(4) . . . . ?
B4_1 B10_1 B11_1 B5_1 -36.8(3) . . . . ?
B9_1 B10_1 B12_1 B8_1 -36.7(4) . . . . ?
B4_1 B10_1 B12_1 B8_1 0.4(5) . . . . ?
B5_1 B10_1 B12_1 B8_1 63.5(5) . . . . ?
B11_1 B10_1 B12_1 B8_1 101.0(4) . . . . ?
B9_1 B10_1 B12_1 B7_1 -100.4(5) . . . . ?
B4_1 B10_1 B12_1 B7_1 -63.4(5) . . . . ?
B5_1 B10_1 B12_1 B7_1 -0.3(5) . . . . ?
B11_1 B10_1 B12_1 B7_1 37.2(4) . . . . ?
B9_1 B10_1 B12_1 B11_1 -137.6(4) . . . . ?
B4_1 B10_1 B12_1 B11_1 -100.6(4) . . . . ?
B5_1 B10_1 B12_1 B11_1 -37.5(3) . . . . ?
B4_1 B10_1 B12_1 B9_1 37.0(4) . . . . ?
B5_1 B10_1 B12_1 B9_1 100.1(4) . . . . ?
B11_1 B10_1 B12_1 B9_1 137.6(4) . . . . ?
C2_1 B8_1 B12_1 B10_1 -62.8(6) . . . . ?
B9_1 B8_1 B12_1 B10_1 37.3(4) . . . . ?
B3_1 B8_1 B12_1 B10_1 -0.9(6) . . . . ?
B7_1 B8_1 B12_1 B10_1 -101.1(4) . . . . ?
C2_1 B8_1 B12_1 B7_1 38.3(4) . . . . ?
B9_1 B8_1 B12_1 B7_1 138.4(4) . . . . ?
B3_1 B8_1 B12_1 B7_1 100.2(5) . . . . ?
C2_1 B8_1 B12_1 B11_1 1.1(6) . . . . ?
B9_1 B8_1 B12_1 B11_1 101.2(4) . . . . ?
B3_1 B8_1 B12_1 B11_1 63.1(6) . . . . ?
B7_1 B8_1 B12_1 B11_1 -37.2(4) . . . . ?
C2_1 B8_1 B12_1 B9_1 -100.1(4) . . . . ?
B3_1 B8_1 B12_1 B9_1 -38.2(4) . . . . ?
B7_1 B8_1 B12_1 B9_1 -138.4(4) . . . . ?
C2_1 B7_1 B12_1 B10_1 61.6(5) . . . . ?
B11_1 B7_1 B12_1 B10_1 -37.7(4) . . . . ?
B6_1 B7_1 B12_1 B10_1 -0.6(6) . . . . ?
B8_1 B7_1 B12_1 B10_1 100.4(4) . . . . ?
C2_1 B7_1 B12_1 B8_1 -38.8(4) . . . . ?
B11_1 B7_1 B12_1 B8_1 -138.1(4) . . . . ?
B6_1 B7_1 B12_1 B8_1 -101.1(5) . . . . ?
C2_1 B7_1 B12_1 B11_1 99.4(4) . . . . ?
B6_1 B7_1 B12_1 B11_1 37.1(4) . . . . ?
B8_1 B7_1 B12_1 B11_1 138.1(4) . . . . ?
C2_1 B7_1 B12_1 B9_1 -2.1(6) . . . . ?
B11_1 B7_1 B12_1 B9_1 -101.5(4) . . . . ?
B6_1 B7_1 B12_1 B9_1 -64.4(6) . . . . ?
B8_1 B7_1 B12_1 B9_1 36.6(4) . . . . ?
B6_1 B11_1 B12_1 B10_1 100.8(4) . . . . ?
B7_1 B11_1 B12_1 B10_1 138.1(4) . . . . ?
B5_1 B11_1 B12_1 B10_1 37.5(4) . . . . ?
B6_1 B11_1 B12_1 B8_1 0.2(6) . . . . ?
B7_1 B11_1 B12_1 B8_1 37.5(4) . . . . ?
B5_1 B11_1 B12_1 B8_1 -63.1(6) . . . . ?
B10_1 B11_1 B12_1 B8_1 -100.6(5) . . . . ?
B6_1 B11_1 B12_1 B7_1 -37.3(4) . . . . ?
B5_1 B11_1 B12_1 B7_1 -100.6(4) . . . . ?
B10_1 B11_1 B12_1 B7_1 -138.1(4) . . . . ?
B6_1 B11_1 B12_1 B9_1 62.7(6) . . . . ?
B7_1 B11_1 B12_1 B9_1 100.0(5) . . . . ?
B5_1 B11_1 B12_1 B9_1 -0.7(6) . . . . ?
B10_1 B11_1 B12_1 B9_1 -38.1(4) . . . . ?
B8_1 B9_1 B12_1 B10_1 -138.4(4) . . . . ?
B3_1 B9_1 B12_1 B10_1 -100.3(4) . . . . ?
B4_1 B9_1 B12_1 B10_1 -37.1(4) . . . . ?
B3_1 B9_1 B12_1 B8_1 38.1(4) . . . . ?
B4_1 B9_1 B12_1 B8_1 101.3(5) . . . . ?
B10_1 B9_1 B12_1 B8_1 138.4(4) . . . . ?
B8_1 B9_1 B12_1 B7_1 -37.2(4) . . . . ?
B3_1 B9_1 B12_1 B7_1 0.8(6) . . . . ?
B4_1 B9_1 B12_1 B7_1 64.0(6) . . . . ?
B10_1 B9_1 B12_1 B7_1 101.1(4) . . . . ?
B8_1 B9_1 B12_1 B11_1 -100.2(5) . . . . ?
B3_1 B9_1 B12_1 B11_1 -62.1(6) . . . . ?
B4_1 B9_1 B12_1 B11_1 1.1(6) . . . . ?
B10_1 B9_1 B12_1 B11_1 38.2(4) . . . . ?
B1 C1_1 B3_1 C2_1 -112.3(4) . . . . ?
B5_1 C1_1 B3_1 C2_1 101.5(4) . . . . ?
B4_1 C1_1 B3_1 C2_1 138.3(3) . . . . ?
B6_1 C1_1 B3_1 C2_1 33.4(4) . . . . ?
B1 C1_1 B3_1 B4_1 109.4(4) . . . . ?
C2_1 C1_1 B3_1 B4_1 -138.3(3) . . . . ?
B5_1 C1_1 B3_1 B4_1 -36.8(3) . . . . ?
B6_1 C1_1 B3_1 B4_1 -105.0(4) . . . . ?
B1 C1_1 B3_1 B9_1 149.3(4) . . . . ?
C2_1 C1_1 B3_1 B9_1 -98.3(4) . . . . ?
B5_1 C1_1 B3_1 B9_1 3.2(5) . . . . ?
B4_1 C1_1 B3_1 B9_1 40.0(4) . . . . ?
B6_1 C1_1 B3_1 B9_1 -65.0(5) . . . . ?
B1 C1_1 B3_1 B8_1 -149.0(4) . . . . ?
C2_1 C1_1 B3_1 B8_1 -36.7(4) . . . . ?
B5_1 C1_1 B3_1 B8_1 64.8(5) . . . . ?
B4_1 C1_1 B3_1 B8_1 101.6(5) . . . . ?
B6_1 C1_1 B3_1 B8_1 -3.3(6) . . . . ?
C3_1 C2_1 B3_1 C1_1 109.2(4) . . . . ?
B7_1 C2_1 B3_1 C1_1 -101.6(4) . . . . ?
B6_1 C2_1 B3_1 C1_1 -33.6(3) . . . . ?
B8_1 C2_1 B3_1 C1_1 -137.9(4) . . . . ?
C3_1 C2_1 B3_1 B4_1 145.7(4) . . . . ?
C1_1 C2_1 B3_1 B4_1 36.4(3) . . . . ?
B7_1 C2_1 B3_1 B4_1 -65.2(4) . . . . ?
B6_1 C2_1 B3_1 B4_1 2.9(4) . . . . ?
B8_1 C2_1 B3_1 B4_1 -101.5(4) . . . . ?
C3_1 C2_1 B3_1 B9_1 -151.5(4) . . . . ?
C1_1 C2_1 B3_1 B9_1 99.3(4) . . . . ?
B7_1 C2_1 B3_1 B9_1 -2.3(5) . . . . ?
B6_1 C2_1 B3_1 B9_1 65.7(4) . . . . ?
B8_1 C2_1 B3_1 B9_1 -38.6(4) . . . . ?
C3_1 C2_1 B3_1 B8_1 -112.9(5) . . . . ?
C1_1 C2_1 B3_1 B8_1 137.9(4) . . . . ?
B7_1 C2_1 B3_1 B8_1 36.3(4) . . . . ?
B6_1 C2_1 B3_1 B8_1 104.3(4) . . . . ?
B5_1 B4_1 B3_1 C1_1 33.6(3) . . . . ?
B9_1 B4_1 B3_1 C1_1 134.7(4) . . . . ?
B10_1 B4_1 B3_1 C1_1 97.1(4) . . . . ?
C1_1 B4_1 B3_1 C2_1 -35.7(3) . . . . ?
B5_1 B4_1 B3_1 C2_1 -2.1(4) . . . . ?
B9_1 B4_1 B3_1 C2_1 98.9(4) . . . . ?
B10_1 B4_1 B3_1 C2_1 61.3(4) . . . . ?
C1_1 B4_1 B3_1 B9_1 -134.7(4) . . . . ?
B5_1 B4_1 B3_1 B9_1 -101.0(4) . . . . ?
B10_1 B4_1 B3_1 B9_1 -37.6(4) . . . . ?
C1_1 B4_1 B3_1 B8_1 -97.9(4) . . . . ?
B5_1 B4_1 B3_1 B8_1 -64.3(4) . . . . ?
B9_1 B4_1 B3_1 B8_1 36.8(4) . . . . ?
B10_1 B4_1 B3_1 B8_1 -0.8(5) . . . . ?
B8_1 B9_1 B3_1 C1_1 98.8(4) . . . . ?
B4_1 B9_1 B3_1 C1_1 -39.5(4) . . . . ?
B12_1 B9_1 B3_1 C1_1 60.9(5) . . . . ?
B10_1 B9_1 B3_1 C1_1 -1.9(6) . . . . ?
B8_1 B9_1 B3_1 C2_1 38.7(4) . . . . ?
B4_1 B9_1 B3_1 C2_1 -99.6(4) . . . . ?
B12_1 B9_1 B3_1 C2_1 0.8(5) . . . . ?
B10_1 B9_1 B3_1 C2_1 -62.0(5) . . . . ?
B8_1 B9_1 B3_1 B4_1 138.3(4) . . . . ?
B12_1 B9_1 B3_1 B4_1 100.4(4) . . . . ?
B10_1 B9_1 B3_1 B4_1 37.6(4) . . . . ?
B4_1 B9_1 B3_1 B8_1 -138.3(4) . . . . ?
B12_1 B9_1 B3_1 B8_1 -37.9(4) . . . . ?
B10_1 B9_1 B3_1 B8_1 -100.7(5) . . . . ?
C2_1 B8_1 B3_1 C1_1 36.0(4) . . . . ?
B9_1 B8_1 B3_1 C1_1 -99.5(4) . . . . ?
B12_1 B8_1 B3_1 C1_1 -61.1(6) . . . . ?
B7_1 B8_1 B3_1 C1_1 2.5(6) . . . . ?
B9_1 B8_1 B3_1 C2_1 -135.4(4) . . . . ?
B12_1 B8_1 B3_1 C2_1 -97.1(5) . . . . ?
B7_1 B8_1 B3_1 C2_1 -33.5(4) . . . . ?
C2_1 B8_1 B3_1 B4_1 98.1(4) . . . . ?
B9_1 B8_1 B3_1 B4_1 -37.3(4) . . . . ?
B12_1 B8_1 B3_1 B4_1 1.0(6) . . . . ?
B7_1 B8_1 B3_1 B4_1 64.6(6) . . . . ?
C2_1 B8_1 B3_1 B9_1 135.4(4) . . . . ?
B12_1 B8_1 B3_1 B9_1 38.4(4) . . . . ?
B7_1 B8_1 B3_1 B9_1 101.9(5) . . . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.063



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2172385'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H33 B11, 0.5(C6 H6)'
_chemical_formula_sum            'C24 H36 B11'
_chemical_formula_weight         443.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6143(2)
_cell_length_b                   21.4357(3)
_cell_length_c                   13.0722(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.555(2)
_cell_angle_gamma                90
_cell_volume                     3161.79(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16678
_cell_measurement_theta_min      4.1000
_cell_measurement_theta_max      75.8990

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.932
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    0.334
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30581
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.050
_diffrn_reflns_theta_max         72.126
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6233
_reflns_number_gt                5482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
"Disordered toluene was squeezed - disorder wasn't refineable. 198 electrons were squeezed - fits well for 4 toluene molecules (Z = 4),SQUEEZE"
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+1.7932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6233
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.62260(14) 0.32568(7) 0.32164(13) 0.0198(3) Uani 1 1 d . . . . .
C1_1 C 0.61383(12) 0.39673(7) 0.29501(12) 0.0215(3) Uani 1 1 d . . . . .
C2_1 C 0.61883(13) 0.41995(7) 0.19672(13) 0.0249(3) Uani 1 1 d . . . . .
H2_1 H 0.635609 0.392183 0.149200 0.030 Uiso 1 1 calc R U . . .
C3_1 C 0.59974(14) 0.48258(7) 0.16775(13) 0.0285(3) Uani 1 1 d . . . . .
H3_1 H 0.600776 0.497207 0.099603 0.034 Uiso 1 1 calc R U . . .
C4_1 C 0.57913(14) 0.52380(7) 0.23875(14) 0.0292(3) Uani 1 1 d . . . . .
H4_1 H 0.565946 0.566723 0.218996 0.035 Uiso 1 1 calc R U . . .
C5_1 C 0.57768(13) 0.50268(7) 0.33832(13) 0.0255(3) Uani 1 1 d . . . . .
H5_1 H 0.566277 0.531515 0.387700 0.031 Uiso 1 1 calc R U . . .
C6_1 C 0.59278(12) 0.43962(7) 0.36666(12) 0.0218(3) Uani 1 1 d . . . . .
C7_1 C 0.59581(12) 0.41857(7) 0.47664(12) 0.0218(3) Uani 1 1 d . . . . .
C8_1 C 0.67365(13) 0.44826(7) 0.57762(13) 0.0255(3) Uani 1 1 d . . . . .
H8_1 H 0.718128 0.483179 0.573793 0.031 Uiso 1 1 calc R U . . .
C9_1 C 0.68711(14) 0.42766(8) 0.68329(13) 0.0283(3) Uani 1 1 d . . . . .
H9_1 H 0.740271 0.448244 0.751353 0.034 Uiso 1 1 calc R U . . .
C10_1 C 0.62220(14) 0.37678(7) 0.68843(13) 0.0281(3) Uani 1 1 d . . . . .
H10_1 H 0.632210 0.361679 0.760530 0.034 Uiso 1 1 calc R U . . .
C11_1 C 0.54240(13) 0.34763(7) 0.58857(13) 0.0256(3) Uani 1 1 d . . . . .
H11_1 H 0.497941 0.313006 0.593575 0.031 Uiso 1 1 calc R U . . .
C12_1 C 0.52604(12) 0.36810(7) 0.48098(13) 0.0227(3) Uani 1 1 d . . . . .
C13_1 C 0.44286(13) 0.33800(7) 0.36735(13) 0.0246(3) Uani 1 1 d . . . . .
H13_1 H 0.422079 0.372421 0.309963 0.029 Uiso 1 1 calc R U . . .
C14_1 C 0.51967(12) 0.29242(7) 0.33639(13) 0.0226(3) Uani 1 1 d . . . . .
H14A_1 H 0.468185 0.270644 0.264325 0.027 Uiso 1 1 calc R U . . .
H14B_1 H 0.553995 0.260536 0.397298 0.027 Uiso 1 1 calc R U . . .
C1_2 C 0.73385(12) 0.28488(6) 0.33028(12) 0.0193(3) Uani 1 1 d . . . . .
C2_2 C 0.86070(12) 0.29300(7) 0.44960(12) 0.0211(3) Uani 1 1 d . . . . .
C3_2 C 0.86353(13) 0.33966(7) 0.53806(13) 0.0262(3) Uani 1 1 d . . . . .
H3A_2 H 0.858231 0.382074 0.508154 0.039 Uiso 1 1 calc R U . . .
H3B_2 H 0.937813 0.335040 0.608211 0.039 Uiso 1 1 calc R U . . .
H3C_2 H 0.796385 0.332020 0.554962 0.039 Uiso 1 1 calc R U . . .
B4_2 B 0.71746(14) 0.20910(7) 0.28324(14) 0.0217(3) Uani 1 1 d . . . . .
H4_2 H 0.629641 0.185320 0.236769 0.035(5) Uiso 1 1 calc R . . . .
B5_2 B 0.76367(14) 0.26882(8) 0.21706(14) 0.0215(3) Uani 1 1 d . . . . .
H5_2 H 0.706339 0.284375 0.127200 0.030(5) Uiso 1 1 calc R . . . .
B6_2 B 0.85331(14) 0.32245(8) 0.32411(14) 0.0215(3) Uani 1 1 d . . . . .
H6_2 H 0.855076 0.373370 0.305743 0.032(5) Uiso 1 1 calc R . . . .
B7_2 B 0.93387(14) 0.22317(8) 0.48929(14) 0.0238(3) Uani 1 1 d . . . . .
H7_2 H 0.989821 0.208847 0.580190 0.034(5) Uiso 1 1 calc R . . . .
B8_2 B 0.98129(14) 0.28249(8) 0.42387(15) 0.0238(3) Uani 1 1 d . . . . .
H8_2 H 1.068240 0.306943 0.471429 0.040(5) Uiso 1 1 calc R . . . .
B9_2 B 0.92133(14) 0.26554(8) 0.27535(14) 0.0233(3) Uani 1 1 d . . . . .
H9_2 H 0.969025 0.278481 0.223841 0.026(4) Uiso 1 1 calc R . . . .
B10_2 B 0.83687(15) 0.19515(8) 0.24930(15) 0.0242(3) Uani 1 1 d . . . . .
H10_2 H 0.828684 0.161727 0.180291 0.028(4) Uiso 1 1 calc R . . . .
B11_2 B 0.84546(15) 0.16862(8) 0.38253(15) 0.0241(3) Uani 1 1 d . . . . .
H11_2 H 0.843188 0.117868 0.401790 0.033(5) Uiso 1 1 calc R . . . .
B12_2 B 0.97165(15) 0.20359(8) 0.37751(15) 0.0245(3) Uani 1 1 d . . . . .
H12_2 H 1.052572 0.175643 0.393395 0.034(5) Uiso 1 1 calc R . . . .
B3_2 B 0.77798(14) 0.22589(8) 0.43093(14) 0.0219(3) Uani 1 1 d . . . . .
H3_2 H 0.730440 0.213673 0.482921 0.046(6) Uiso 1 1 calc R . . . .
C1_3 C 0.32176(13) 0.31186(7) 0.35144(14) 0.0277(3) Uani 1 1 d . . . . .
C2_3 C 0.26019(14) 0.36059(8) 0.39205(15) 0.0314(3) Uani 1 1 d . . . . .
H2A_3 H 0.256492 0.400424 0.353801 0.047 Uiso 1 1 calc R U . . .
H2B_3 H 0.304996 0.366013 0.474978 0.047 Uiso 1 1 calc R U . . .
H2C_3 H 0.179668 0.346516 0.373347 0.047 Uiso 1 1 calc R U . . .
C3_3 C 0.24476(14) 0.30025(9) 0.22404(15) 0.0350(4) Uani 1 1 d . . . . .
H3A_3 H 0.239024 0.338702 0.181310 0.053 Uiso 1 1 calc R U . . .
H3B_3 H 0.165344 0.287287 0.211446 0.053 Uiso 1 1 calc R U . . .
H3C_3 H 0.280500 0.267315 0.197605 0.053 Uiso 1 1 calc R U . . .
C4_3 C 0.32877(15) 0.24914(8) 0.41249(16) 0.0364(4) Uani 1 1 d . . . . .
H4A_3 H 0.248485 0.234221 0.392646 0.055 Uiso 1 1 calc R U . . .
H4B_3 H 0.372001 0.255080 0.495432 0.055 Uiso 1 1 calc R U . . .
H4C_3 H 0.370282 0.218359 0.388110 0.055 Uiso 1 1 calc R U . . .
C1_4 C 1.03402(18) 0.46960(9) 0.4277(2) 0.0479(5) Uani 1 1 d . . . . .
H1_4 H 1.057019 0.448755 0.376662 0.057 Uiso 1 1 calc R U . . .
C2_4 C 1.10033(18) 0.46247(9) 0.5422(2) 0.0482(5) Uani 1 1 d . . . . .
H2_4 H 1.168776 0.436664 0.570799 0.058 Uiso 1 1 calc R U . . .
C3_4 C 1.06773(18) 0.49288(10) 0.6166(2) 0.0502(5) Uani 1 1 d . . . . .
H3_4 H 1.113621 0.488484 0.696873 0.060 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C1_1 1.555(2) . ?
B1_1 C14_1 1.567(2) . ?
B1_1 C1_2 1.614(2) . ?
C1_1 C2_1 1.405(2) . ?
C1_1 C6_1 1.420(2) . ?
C2_1 C3_1 1.386(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.388(2) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.386(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.392(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.491(2) . ?
C7_1 C8_1 1.398(2) . ?
C7_1 C12_1 1.412(2) . ?
C8_1 C9_1 1.386(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.383(2) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.390(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.398(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.526(2) . ?
C13_1 C1_3 1.551(2) . ?
C13_1 C14_1 1.5518(19) . ?
C13_1 H13_1 1.0000 . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C1_2 C2_2 1.6709(19) . ?
C1_2 B4_2 1.716(2) . ?
C1_2 B5_2 1.717(2) . ?
C1_2 B3_2 1.728(2) . ?
C1_2 B6_2 1.742(2) . ?
C2_2 C3_2 1.5173(19) . ?
C2_2 B7_2 1.713(2) . ?
C2_2 B8_2 1.713(2) . ?
C2_2 B6_2 1.721(2) . ?
C2_2 B3_2 1.729(2) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
B4_2 B3_2 1.767(2) . ?
B4_2 B10_2 1.776(2) . ?
B4_2 B11_2 1.781(2) . ?
B4_2 B5_2 1.783(2) . ?
B4_2 H4_2 1.1200 . ?
B5_2 B6_2 1.773(2) . ?
B5_2 B10_2 1.782(2) . ?
B5_2 B9_2 1.785(2) . ?
B5_2 H5_2 1.1200 . ?
B6_2 B9_2 1.766(2) . ?
B6_2 B8_2 1.777(2) . ?
B6_2 H6_2 1.1200 . ?
B7_2 B3_2 1.764(2) . ?
B7_2 B12_2 1.778(2) . ?
B7_2 B8_2 1.779(2) . ?
B7_2 B11_2 1.780(2) . ?
B7_2 H7_2 1.1200 . ?
B8_2 B9_2 1.778(2) . ?
B8_2 B12_2 1.782(2) . ?
B8_2 H8_2 1.1200 . ?
B9_2 B12_2 1.787(2) . ?
B9_2 B10_2 1.790(2) . ?
B9_2 H9_2 1.1200 . ?
B10_2 B12_2 1.785(2) . ?
B10_2 B11_2 1.789(2) . ?
B10_2 H10_2 1.1200 . ?
B11_2 B3_2 1.764(2) . ?
B11_2 B12_2 1.787(2) . ?
B11_2 H11_2 1.1200 . ?
B12_2 H12_2 1.1200 . ?
B3_2 H3_2 1.1200 . ?
C1_3 C3_3 1.527(2) . ?
C1_3 C2_3 1.531(2) . ?
C1_3 C4_3 1.546(2) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C2_4 1.357(3) . ?
C1_4 C3_4 1.402(3) 3_766 ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.377(3) . ?
C2_4 H2_4 0.9500 . ?
C3_4 H3_4 0.9500 . ?

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
C1_1 B1_1 C14_1 119.55(12) . . ?
C1_1 B1_1 C1_2 121.26(12) . . ?
C14_1 B1_1 C1_2 119.16(12) . . ?
C2_1 C1_1 C6_1 118.16(13) . . ?
C2_1 C1_1 B1_1 121.58(13) . . ?
C6_1 C1_1 B1_1 120.14(12) . . ?
C3_1 C2_1 C1_1 121.29(14) . . ?
C3_1 C2_1 H2_1 119.4 . . ?
C1_1 C2_1 H2_1 119.4 . . ?
C2_1 C3_1 C4_1 119.70(14) . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C5_1 C4_1 C3_1 120.35(14) . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C4_1 C5_1 C6_1 120.63(14) . . ?
C4_1 C5_1 H5_1 119.7 . . ?
C6_1 C5_1 H5_1 119.7 . . ?
C5_1 C6_1 C1_1 119.80(13) . . ?
C5_1 C6_1 C7_1 119.48(13) . . ?
C1_1 C6_1 C7_1 120.55(13) . . ?
C8_1 C7_1 C12_1 119.90(13) . . ?
C8_1 C7_1 C6_1 118.51(13) . . ?
C12_1 C7_1 C6_1 121.54(13) . . ?
C9_1 C8_1 C7_1 121.16(14) . . ?
C9_1 C8_1 H8_1 119.4 . . ?
C7_1 C8_1 H8_1 119.4 . . ?
C10_1 C9_1 C8_1 119.21(14) . . ?
C10_1 C9_1 H9_1 120.4 . . ?
C8_1 C9_1 H9_1 120.4 . . ?
C9_1 C10_1 C11_1 120.30(14) . . ?
C9_1 C10_1 H10_1 119.9 . . ?
C11_1 C10_1 H10_1 119.9 . . ?
C10_1 C11_1 C12_1 121.53(14) . . ?
C10_1 C11_1 H11_1 119.2 . . ?
C12_1 C11_1 H11_1 119.2 . . ?
C11_1 C12_1 C7_1 117.82(14) . . ?
C11_1 C12_1 C13_1 125.07(13) . . ?
C7_1 C12_1 C13_1 117.03(13) . . ?
C12_1 C13_1 C1_3 119.37(12) . . ?
C12_1 C13_1 C14_1 106.39(11) . . ?
C1_3 C13_1 C14_1 115.46(12) . . ?
C12_1 C13_1 H13_1 104.7 . . ?
C1_3 C13_1 H13_1 104.7 . . ?
C14_1 C13_1 H13_1 104.7 . . ?
C13_1 C14_1 B1_1 113.20(12) . . ?
C13_1 C14_1 H14A_1 108.9 . . ?
B1_1 C14_1 H14A_1 108.9 . . ?
C13_1 C14_1 H14B_1 108.9 . . ?
B1_1 C14_1 H14B_1 108.9 . . ?
H14A_1 C14_1 H14B_1 107.8 . . ?
B1_1 C1_2 C2_2 116.66(11) . . ?
B1_1 C1_2 B4_2 121.73(11) . . ?
C2_2 C1_2 B4_2 110.16(10) . . ?
B1_1 C1_2 B5_2 124.54(11) . . ?
C2_2 C1_2 B5_2 109.76(10) . . ?
B4_2 C1_2 B5_2 62.56(9) . . ?
B1_1 C1_2 B3_2 115.08(11) . . ?
C2_2 C1_2 B3_2 61.14(9) . . ?
B4_2 C1_2 B3_2 61.73(9) . . ?
B5_2 C1_2 B3_2 112.93(11) . . ?
B1_1 C1_2 B6_2 119.30(11) . . ?
C2_2 C1_2 B6_2 60.52(8) . . ?
B4_2 C1_2 B6_2 112.90(10) . . ?
B5_2 C1_2 B6_2 61.67(9) . . ?
B3_2 C1_2 B6_2 112.50(11) . . ?
C3_2 C2_2 C1_2 117.81(11) . . ?
C3_2 C2_2 B7_2 121.29(12) . . ?
C1_2 C2_2 B7_2 110.68(11) . . ?
C3_2 C2_2 B8_2 121.05(12) . . ?
C1_2 C2_2 B8_2 111.52(11) . . ?
B7_2 C2_2 B8_2 62.55(9) . . ?
C3_2 C2_2 B6_2 117.22(12) . . ?
C1_2 C2_2 B6_2 61.78(8) . . ?
B7_2 C2_2 B6_2 113.68(11) . . ?
B8_2 C2_2 B6_2 62.33(9) . . ?
C3_2 C2_2 B3_2 117.59(11) . . ?
C1_2 C2_2 B3_2 61.05(8) . . ?
B7_2 C2_2 B3_2 61.65(9) . . ?
B8_2 C2_2 B3_2 113.31(11) . . ?
B6_2 C2_2 B3_2 113.49(11) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 B4_2 B3_2 59.46(9) . . ?
C1_2 B4_2 B10_2 105.61(11) . . ?
B3_2 B4_2 B10_2 107.88(11) . . ?
C1_2 B4_2 B11_2 105.98(11) . . ?
B3_2 B4_2 B11_2 59.65(9) . . ?
B10_2 B4_2 B11_2 60.40(9) . . ?
C1_2 B4_2 B5_2 58.74(8) . . ?
B3_2 B4_2 B5_2 107.99(11) . . ?
B10_2 B4_2 B5_2 60.11(9) . . ?
B11_2 B4_2 B5_2 108.48(11) . . ?
C1_2 B4_2 H4_2 123.8 . . ?
B3_2 B4_2 H4_2 121.7 . . ?
B10_2 B4_2 H4_2 122.1 . . ?
B11_2 B4_2 H4_2 121.9 . . ?
B5_2 B4_2 H4_2 121.5 . . ?
C1_2 B5_2 B6_2 59.85(8) . . ?
C1_2 B5_2 B10_2 105.30(11) . . ?
B6_2 B5_2 B10_2 107.92(11) . . ?
C1_2 B5_2 B4_2 58.70(8) . . ?
B6_2 B5_2 B4_2 108.30(11) . . ?
B10_2 B5_2 B4_2 59.75(9) . . ?
C1_2 B5_2 B9_2 105.76(11) . . ?
B6_2 B5_2 B9_2 59.53(9) . . ?
B10_2 B5_2 B9_2 60.24(9) . . ?
B4_2 B5_2 B9_2 107.95(11) . . ?
C1_2 B5_2 H5_2 123.8 . . ?
B6_2 B5_2 H5_2 121.3 . . ?
B10_2 B5_2 H5_2 122.4 . . ?
B4_2 B5_2 H5_2 121.7 . . ?
B9_2 B5_2 H5_2 122.2 . . ?
C2_2 B6_2 C1_2 57.70(8) . . ?
C2_2 B6_2 B9_2 105.23(11) . . ?
C1_2 B6_2 B9_2 105.50(11) . . ?
C2_2 B6_2 B5_2 104.97(11) . . ?
C1_2 B6_2 B5_2 58.48(8) . . ?
B9_2 B6_2 B5_2 60.57(9) . . ?
C2_2 B6_2 B8_2 58.63(9) . . ?
C1_2 B6_2 B8_2 105.32(11) . . ?
B9_2 B6_2 B8_2 60.23(9) . . ?
B5_2 B6_2 B8_2 108.44(11) . . ?
C2_2 B6_2 H6_2 124.3 . . ?
C1_2 B6_2 H6_2 124.1 . . ?
B9_2 B6_2 H6_2 122.4 . . ?
B5_2 B6_2 H6_2 122.0 . . ?
B8_2 B6_2 H6_2 121.9 . . ?
C2_2 B7_2 B3_2 59.63(9) . . ?
C2_2 B7_2 B12_2 105.27(11) . . ?
B3_2 B7_2 B12_2 108.00(12) . . ?
C2_2 B7_2 B8_2 58.73(9) . . ?
B3_2 B7_2 B8_2 108.54(11) . . ?
B12_2 B7_2 B8_2 60.15(9) . . ?
C2_2 B7_2 B11_2 105.82(11) . . ?
B3_2 B7_2 B11_2 59.72(9) . . ?
B12_2 B7_2 B11_2 60.31(9) . . ?
B8_2 B7_2 B11_2 108.68(12) . . ?
C2_2 B7_2 H7_2 124.0 . . ?
B3_2 B7_2 H7_2 121.3 . . ?
B12_2 B7_2 H7_2 122.3 . . ?
B8_2 B7_2 H7_2 121.2 . . ?
B11_2 B7_2 H7_2 121.9 . . ?
C2_2 B8_2 B6_2 59.04(8) . . ?
C2_2 B8_2 B9_2 105.05(11) . . ?
B6_2 B8_2 B9_2 59.58(9) . . ?
C2_2 B8_2 B7_2 58.71(9) . . ?
B6_2 B8_2 B7_2 107.87(11) . . ?
B9_2 B8_2 B7_2 107.97(12) . . ?
C2_2 B8_2 B12_2 105.06(11) . . ?
B6_2 B8_2 B12_2 107.84(12) . . ?
B9_2 B8_2 B12_2 60.24(9) . . ?
B7_2 B8_2 B12_2 59.90(9) . . ?
C2_2 B8_2 H8_2 124.4 . . ?
B6_2 B8_2 H8_2 121.7 . . ?
B9_2 B8_2 H8_2 122.3 . . ?
B7_2 B8_2 H8_2 121.6 . . ?
B12_2 B8_2 H8_2 122.3 . . ?
B6_2 B9_2 B8_2 60.19(9) . . ?
B6_2 B9_2 B5_2 59.90(9) . . ?
B8_2 B9_2 B5_2 107.88(11) . . ?
B6_2 B9_2 B12_2 108.13(11) . . ?
B8_2 B9_2 B12_2 60.01(9) . . ?
B5_2 B9_2 B12_2 107.70(11) . . ?
B6_2 B9_2 B10_2 107.88(11) . . ?
B8_2 B9_2 B10_2 107.85(11) . . ?
B5_2 B9_2 B10_2 59.81(9) . . ?
B12_2 B9_2 B10_2 59.86(9) . . ?
B6_2 B9_2 H9_2 121.6 . . ?
B8_2 B9_2 H9_2 121.7 . . ?
B5_2 B9_2 H9_2 121.9 . . ?
B12_2 B9_2 H9_2 121.8 . . ?
B10_2 B9_2 H9_2 121.9 . . ?
B4_2 B10_2 B5_2 60.14(9) . . ?
B4_2 B10_2 B12_2 107.86(11) . . ?
B5_2 B10_2 B12_2 107.92(11) . . ?
B4_2 B10_2 B11_2 59.94(9) . . ?
B5_2 B10_2 B11_2 108.14(11) . . ?
B12_2 B10_2 B11_2 60.01(9) . . ?
B4_2 B10_2 B9_2 108.05(11) . . ?
B5_2 B10_2 B9_2 59.96(9) . . ?
B12_2 B10_2 B9_2 59.98(9) . . ?
B11_2 B10_2 B9_2 108.11(12) . . ?
B4_2 B10_2 H10_2 121.7 . . ?
B5_2 B10_2 H10_2 121.7 . . ?
B12_2 B10_2 H10_2 121.8 . . ?
B11_2 B10_2 H10_2 121.6 . . ?
B9_2 B10_2 H10_2 121.7 . . ?
B3_2 B11_2 B7_2 59.70(9) . . ?
B3_2 B11_2 B4_2 59.79(9) . . ?
B7_2 B11_2 B4_2 107.32(11) . . ?
B3_2 B11_2 B12_2 107.57(11) . . ?
B7_2 B11_2 B12_2 59.80(9) . . ?
B4_2 B11_2 B12_2 107.53(11) . . ?
B3_2 B11_2 B10_2 107.40(11) . . ?
B7_2 B11_2 B10_2 107.38(12) . . ?
B4_2 B11_2 B10_2 59.66(9) . . ?
B12_2 B11_2 B10_2 59.88(9) . . ?
B3_2 B11_2 H11_2 122.0 . . ?
B7_2 B11_2 H11_2 122.1 . . ?
B4_2 B11_2 H11_2 122.1 . . ?
B12_2 B11_2 H11_2 121.9 . . ?
B10_2 B11_2 H11_2 122.1 . . ?
B7_2 B12_2 B8_2 59.95(9) . . ?
B7_2 B12_2 B10_2 107.63(11) . . ?
B8_2 B12_2 B10_2 107.88(12) . . ?
B7_2 B12_2 B9_2 107.62(11) . . ?
B8_2 B12_2 B9_2 59.75(9) . . ?
B10_2 B12_2 B9_2 60.16(9) . . ?
B7_2 B12_2 B11_2 59.89(9) . . ?
B8_2 B12_2 B11_2 108.18(11) . . ?
B10_2 B12_2 B11_2 60.11(9) . . ?
B9_2 B12_2 B11_2 108.34(12) . . ?
B7_2 B12_2 H12_2 122.1 . . ?
B8_2 B12_2 H12_2 121.8 . . ?
B10_2 B12_2 H12_2 121.8 . . ?
B9_2 B12_2 H12_2 121.7 . . ?
B11_2 B12_2 H12_2 121.5 . . ?
C1_2 B3_2 C2_2 57.81(8) . . ?
C1_2 B3_2 B7_2 105.72(11) . . ?
C2_2 B3_2 B7_2 58.72(9) . . ?
C1_2 B3_2 B11_2 106.19(11) . . ?
C2_2 B3_2 B11_2 105.78(11) . . ?
B7_2 B3_2 B11_2 60.58(9) . . ?
C1_2 B3_2 B4_2 58.81(9) . . ?
C2_2 B3_2 B4_2 105.20(11) . . ?
B7_2 B3_2 B4_2 108.63(11) . . ?
B11_2 B3_2 B4_2 60.56(9) . . ?
C1_2 B3_2 H3_2 123.7 . . ?
C2_2 B3_2 H3_2 124.2 . . ?
B7_2 B3_2 H3_2 121.7 . . ?
B11_2 B3_2 H3_2 122.0 . . ?
B4_2 B3_2 H3_2 121.9 . . ?
C3_3 C1_3 C2_3 108.38(13) . . ?
C3_3 C1_3 C4_3 106.44(14) . . ?
C2_3 C1_3 C4_3 109.58(13) . . ?
C3_3 C1_3 C13_1 108.24(13) . . ?
C2_3 C1_3 C13_1 109.20(12) . . ?
C4_3 C1_3 C13_1 114.79(13) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_4 C1_4 C3_4 121.3(2) . 3_766 ?
C2_4 C1_4 H1_4 119.4 . . ?
C3_4 C1_4 H1_4 119.4 3_766 . ?
C1_4 C2_4 C3_4 119.6(2) . . ?
C1_4 C2_4 H2_4 120.2 . . ?
C3_4 C2_4 H2_4 120.2 . . ?
C2_4 C3_4 C1_4 119.2(2) . 3_766 ?
C2_4 C3_4 H3_4 120.4 . . ?
C1_4 C3_4 H3_4 120.4 3_766 . ?

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
C14_1 B1_1 C1_1 C2_1 -122.09(15) . . . . ?
C1_2 B1_1 C1_1 C2_1 55.84(19) . . . . ?
C14_1 B1_1 C1_1 C6_1 53.84(19) . . . . ?
C1_2 B1_1 C1_1 C6_1 -128.22(14) . . . . ?
C6_1 C1_1 C2_1 C3_1 -2.2(2) . . . . ?
B1_1 C1_1 C2_1 C3_1 173.80(14) . . . . ?
C1_1 C2_1 C3_1 C4_1 2.2(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.1(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -2.2(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 2.1(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 177.49(13) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.1(2) . . . . ?
B1_1 C1_1 C6_1 C5_1 -176.01(13) . . . . ?
C2_1 C1_1 C6_1 C7_1 -175.25(13) . . . . ?
B1_1 C1_1 C6_1 C7_1 8.7(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 -51.99(19) . . . . ?
C1_1 C6_1 C7_1 C8_1 123.34(15) . . . . ?
C5_1 C6_1 C7_1 C12_1 130.71(15) . . . . ?
C1_1 C6_1 C7_1 C12_1 -53.96(19) . . . . ?
C12_1 C7_1 C8_1 C9_1 2.3(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 -175.00(13) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.0(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -1.5(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.6(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 1.7(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 178.41(13) . . . . ?
C8_1 C7_1 C12_1 C11_1 -3.2(2) . . . . ?
C6_1 C7_1 C12_1 C11_1 174.11(13) . . . . ?
C8_1 C7_1 C12_1 C13_1 179.88(12) . . . . ?
C6_1 C7_1 C12_1 C13_1 -2.86(19) . . . . ?
C11_1 C12_1 C13_1 C1_3 37.4(2) . . . . ?
C7_1 C12_1 C13_1 C1_3 -145.89(14) . . . . ?
C11_1 C12_1 C13_1 C14_1 -95.42(16) . . . . ?
C7_1 C12_1 C13_1 C14_1 81.30(15) . . . . ?
C12_1 C13_1 C14_1 B1_1 -60.76(15) . . . . ?
C1_3 C13_1 C14_1 B1_1 164.31(13) . . . . ?
C1_1 B1_1 C14_1 C13_1 -21.71(19) . . . . ?
C1_2 B1_1 C14_1 C13_1 160.31(12) . . . . ?
C1_1 B1_1 C1_2 C2_2 76.12(16) . . . . ?
C14_1 B1_1 C1_2 C2_2 -105.93(14) . . . . ?
C1_1 B1_1 C1_2 B4_2 -144.06(13) . . . . ?
C14_1 B1_1 C1_2 B4_2 33.89(18) . . . . ?
C1_1 B1_1 C1_2 B5_2 -67.48(18) . . . . ?
C14_1 B1_1 C1_2 B5_2 110.47(15) . . . . ?
C1_1 B1_1 C1_2 B3_2 144.94(13) . . . . ?
C14_1 B1_1 C1_2 B3_2 -37.12(17) . . . . ?
C1_1 B1_1 C1_2 B6_2 6.59(19) . . . . ?
C14_1 B1_1 C1_2 B6_2 -175.46(12) . . . . ?
B1_1 C1_2 C2_2 C3_2 -2.50(17) . . . . ?
B4_2 C1_2 C2_2 C3_2 -146.73(12) . . . . ?
B5_2 C1_2 C2_2 C3_2 146.21(12) . . . . ?
B3_2 C1_2 C2_2 C3_2 -107.86(14) . . . . ?
B6_2 C1_2 C2_2 C3_2 107.69(14) . . . . ?
B1_1 C1_2 C2_2 B7_2 143.28(12) . . . . ?
B4_2 C1_2 C2_2 B7_2 -0.95(14) . . . . ?
B5_2 C1_2 C2_2 B7_2 -68.02(13) . . . . ?
B3_2 C1_2 C2_2 B7_2 37.92(10) . . . . ?
B6_2 C1_2 C2_2 B7_2 -106.53(12) . . . . ?
B1_1 C1_2 C2_2 B8_2 -149.10(12) . . . . ?
B4_2 C1_2 C2_2 B8_2 66.67(13) . . . . ?
B5_2 C1_2 C2_2 B8_2 -0.39(15) . . . . ?
B3_2 C1_2 C2_2 B8_2 105.54(12) . . . . ?
B6_2 C1_2 C2_2 B8_2 -38.91(11) . . . . ?
B1_1 C1_2 C2_2 B6_2 -110.19(13) . . . . ?
B4_2 C1_2 C2_2 B6_2 105.58(11) . . . . ?
B5_2 C1_2 C2_2 B6_2 38.52(10) . . . . ?
B3_2 C1_2 C2_2 B6_2 144.45(11) . . . . ?
B1_1 C1_2 C2_2 B3_2 105.36(13) . . . . ?
B4_2 C1_2 C2_2 B3_2 -38.87(10) . . . . ?
B5_2 C1_2 C2_2 B3_2 -105.94(11) . . . . ?
B6_2 C1_2 C2_2 B3_2 -144.45(11) . . . . ?
B1_1 C1_2 B4_2 B3_2 -103.49(13) . . . . ?
C2_2 C1_2 B4_2 B3_2 38.62(10) . . . . ?
B5_2 C1_2 B4_2 B3_2 141.04(11) . . . . ?
B6_2 C1_2 B4_2 B3_2 104.16(12) . . . . ?
B1_1 C1_2 B4_2 B10_2 154.67(12) . . . . ?
C2_2 C1_2 B4_2 B10_2 -63.22(13) . . . . ?
B5_2 C1_2 B4_2 B10_2 39.20(10) . . . . ?
B3_2 C1_2 B4_2 B10_2 -101.84(12) . . . . ?
B6_2 C1_2 B4_2 B10_2 2.32(15) . . . . ?
B1_1 C1_2 B4_2 B11_2 -142.30(12) . . . . ?
C2_2 C1_2 B4_2 B11_2 -0.19(14) . . . . ?
B5_2 C1_2 B4_2 B11_2 102.23(12) . . . . ?
B3_2 C1_2 B4_2 B11_2 -38.81(10) . . . . ?
B6_2 C1_2 B4_2 B11_2 65.35(13) . . . . ?
B1_1 C1_2 B4_2 B5_2 115.47(14) . . . . ?
C2_2 C1_2 B4_2 B5_2 -102.43(11) . . . . ?
B3_2 C1_2 B4_2 B5_2 -141.04(11) . . . . ?
B6_2 C1_2 B4_2 B5_2 -36.89(11) . . . . ?
B1_1 C1_2 B5_2 B6_2 107.69(14) . . . . ?
C2_2 C1_2 B5_2 B6_2 -38.02(10) . . . . ?
B4_2 C1_2 B5_2 B6_2 -141.09(11) . . . . ?
B3_2 C1_2 B5_2 B6_2 -104.13(12) . . . . ?
B1_1 C1_2 B5_2 B10_2 -150.19(12) . . . . ?
C2_2 C1_2 B5_2 B10_2 64.11(13) . . . . ?
B4_2 C1_2 B5_2 B10_2 -38.96(10) . . . . ?
B3_2 C1_2 B5_2 B10_2 -2.00(14) . . . . ?
B6_2 C1_2 B5_2 B10_2 102.13(12) . . . . ?
B1_1 C1_2 B5_2 B4_2 -111.23(14) . . . . ?
C2_2 C1_2 B5_2 B4_2 103.07(11) . . . . ?
B3_2 C1_2 B5_2 B4_2 36.96(11) . . . . ?
B6_2 C1_2 B5_2 B4_2 141.09(11) . . . . ?
B1_1 C1_2 B5_2 B9_2 147.04(13) . . . . ?
C2_2 C1_2 B5_2 B9_2 1.34(14) . . . . ?
B4_2 C1_2 B5_2 B9_2 -101.73(12) . . . . ?
B3_2 C1_2 B5_2 B9_2 -64.77(14) . . . . ?
B6_2 C1_2 B5_2 B9_2 39.36(10) . . . . ?
B3_2 B4_2 B5_2 C1_2 -34.70(10) . . . . ?
B10_2 B4_2 B5_2 C1_2 -135.40(12) . . . . ?
B11_2 B4_2 B5_2 C1_2 -97.85(12) . . . . ?
C1_2 B4_2 B5_2 B6_2 34.90(10) . . . . ?
B3_2 B4_2 B5_2 B6_2 0.20(14) . . . . ?
B10_2 B4_2 B5_2 B6_2 -100.50(12) . . . . ?
B11_2 B4_2 B5_2 B6_2 -62.95(13) . . . . ?
C1_2 B4_2 B5_2 B10_2 135.40(12) . . . . ?
B3_2 B4_2 B5_2 B10_2 100.70(12) . . . . ?
B11_2 B4_2 B5_2 B10_2 37.55(11) . . . . ?
C1_2 B4_2 B5_2 B9_2 97.88(12) . . . . ?
B3_2 B4_2 B5_2 B9_2 63.17(13) . . . . ?
B10_2 B4_2 B5_2 B9_2 -37.52(11) . . . . ?
B11_2 B4_2 B5_2 B9_2 0.02(14) . . . . ?
C3_2 C2_2 B6_2 C1_2 -108.62(13) . . . . ?
B7_2 C2_2 B6_2 C1_2 101.68(12) . . . . ?
B8_2 C2_2 B6_2 C1_2 138.72(11) . . . . ?
B3_2 C2_2 B6_2 C1_2 33.69(10) . . . . ?
C3_2 C2_2 B6_2 B9_2 152.42(12) . . . . ?
C1_2 C2_2 B6_2 B9_2 -98.96(11) . . . . ?
B7_2 C2_2 B6_2 B9_2 2.72(15) . . . . ?
B8_2 C2_2 B6_2 B9_2 39.76(10) . . . . ?
B3_2 C2_2 B6_2 B9_2 -65.27(13) . . . . ?
C3_2 C2_2 B6_2 B5_2 -144.60(12) . . . . ?
C1_2 C2_2 B6_2 B5_2 -35.98(9) . . . . ?
B7_2 C2_2 B6_2 B5_2 65.70(14) . . . . ?
B8_2 C2_2 B6_2 B5_2 102.74(12) . . . . ?
B3_2 C2_2 B6_2 B5_2 -2.29(14) . . . . ?
C3_2 C2_2 B6_2 B8_2 112.66(13) . . . . ?
C1_2 C2_2 B6_2 B8_2 -138.72(11) . . . . ?
B7_2 C2_2 B6_2 B8_2 -37.04(11) . . . . ?
B3_2 C2_2 B6_2 B8_2 -105.03(12) . . . . ?
B1_1 C1_2 B6_2 C2_2 105.89(13) . . . . ?
B4_2 C1_2 B6_2 C2_2 -101.01(12) . . . . ?
B5_2 C1_2 B6_2 C2_2 -138.26(11) . . . . ?
B3_2 C1_2 B6_2 C2_2 -33.44(10) . . . . ?
B1_1 C1_2 B6_2 B9_2 -155.65(12) . . . . ?
C2_2 C1_2 B6_2 B9_2 98.46(12) . . . . ?
B4_2 C1_2 B6_2 B9_2 -2.56(15) . . . . ?
B5_2 C1_2 B6_2 B9_2 -39.80(10) . . . . ?
B3_2 C1_2 B6_2 B9_2 65.02(14) . . . . ?
B1_1 C1_2 B6_2 B5_2 -115.85(13) . . . . ?
C2_2 C1_2 B6_2 B5_2 138.26(11) . . . . ?
B4_2 C1_2 B6_2 B5_2 37.24(11) . . . . ?
B3_2 C1_2 B6_2 B5_2 104.81(12) . . . . ?
B1_1 C1_2 B6_2 B8_2 141.63(12) . . . . ?
C2_2 C1_2 B6_2 B8_2 35.74(10) . . . . ?
B4_2 C1_2 B6_2 B8_2 -65.28(14) . . . . ?
B5_2 C1_2 B6_2 B8_2 -102.52(12) . . . . ?
B3_2 C1_2 B6_2 B8_2 2.29(14) . . . . ?
C1_2 B5_2 B6_2 C2_2 35.63(9) . . . . ?
B10_2 B5_2 B6_2 C2_2 -62.00(13) . . . . ?
B4_2 B5_2 B6_2 C2_2 1.21(14) . . . . ?
B9_2 B5_2 B6_2 C2_2 -99.28(12) . . . . ?
B10_2 B5_2 B6_2 C1_2 -97.63(11) . . . . ?
B4_2 B5_2 B6_2 C1_2 -34.42(10) . . . . ?
B9_2 B5_2 B6_2 C1_2 -134.92(11) . . . . ?
C1_2 B5_2 B6_2 B9_2 134.92(11) . . . . ?
B10_2 B5_2 B6_2 B9_2 37.28(10) . . . . ?
B4_2 B5_2 B6_2 B9_2 100.49(12) . . . . ?
C1_2 B5_2 B6_2 B8_2 97.02(11) . . . . ?
B10_2 B5_2 B6_2 B8_2 -0.61(14) . . . . ?
B4_2 B5_2 B6_2 B8_2 62.59(13) . . . . ?
B9_2 B5_2 B6_2 B8_2 -37.90(10) . . . . ?
C3_2 C2_2 B7_2 B3_2 106.73(14) . . . . ?
C1_2 C2_2 B7_2 B3_2 -37.67(10) . . . . ?
B8_2 C2_2 B7_2 B3_2 -141.89(12) . . . . ?
B6_2 C2_2 B7_2 B3_2 -104.94(12) . . . . ?
C3_2 C2_2 B7_2 B12_2 -151.08(13) . . . . ?
C1_2 C2_2 B7_2 B12_2 64.52(13) . . . . ?
B8_2 C2_2 B7_2 B12_2 -39.70(11) . . . . ?
B6_2 C2_2 B7_2 B12_2 -2.75(15) . . . . ?
B3_2 C2_2 B7_2 B12_2 102.19(12) . . . . ?
C3_2 C2_2 B7_2 B8_2 -111.38(14) . . . . ?
C1_2 C2_2 B7_2 B8_2 104.22(12) . . . . ?
B6_2 C2_2 B7_2 B8_2 36.95(11) . . . . ?
B3_2 C2_2 B7_2 B8_2 141.89(12) . . . . ?
C3_2 C2_2 B7_2 B11_2 146.07(13) . . . . ?
C1_2 C2_2 B7_2 B11_2 1.67(14) . . . . ?
B8_2 C2_2 B7_2 B11_2 -102.55(12) . . . . ?
B6_2 C2_2 B7_2 B11_2 -65.60(14) . . . . ?
B3_2 C2_2 B7_2 B11_2 39.34(10) . . . . ?
C3_2 C2_2 B8_2 B6_2 -106.69(14) . . . . ?
C1_2 C2_2 B8_2 B6_2 38.68(11) . . . . ?
B7_2 C2_2 B8_2 B6_2 141.57(12) . . . . ?
B3_2 C2_2 B8_2 B6_2 105.31(12) . . . . ?
C3_2 C2_2 B8_2 B9_2 -146.10(13) . . . . ?
C1_2 C2_2 B8_2 B9_2 -0.74(15) . . . . ?
B7_2 C2_2 B8_2 B9_2 102.15(12) . . . . ?
B6_2 C2_2 B8_2 B9_2 -39.41(11) . . . . ?
B3_2 C2_2 B8_2 B9_2 65.90(14) . . . . ?
C3_2 C2_2 B8_2 B7_2 111.74(15) . . . . ?
C1_2 C2_2 B8_2 B7_2 -102.89(12) . . . . ?
B6_2 C2_2 B8_2 B7_2 -141.57(12) . . . . ?
B3_2 C2_2 B8_2 B7_2 -36.25(11) . . . . ?
C3_2 C2_2 B8_2 B12_2 151.28(13) . . . . ?
C1_2 C2_2 B8_2 B12_2 -63.36(14) . . . . ?
B7_2 C2_2 B8_2 B12_2 39.53(11) . . . . ?
B6_2 C2_2 B8_2 B12_2 -102.03(12) . . . . ?
B3_2 C2_2 B8_2 B12_2 3.28(15) . . . . ?
C1_2 B6_2 B8_2 C2_2 -35.33(10) . . . . ?
B9_2 B6_2 B8_2 C2_2 -134.69(12) . . . . ?
B5_2 B6_2 B8_2 C2_2 -96.64(11) . . . . ?
C2_2 B6_2 B8_2 B9_2 134.69(12) . . . . ?
C1_2 B6_2 B8_2 B9_2 99.36(12) . . . . ?
B5_2 B6_2 B8_2 B9_2 38.05(10) . . . . ?
C2_2 B6_2 B8_2 B7_2 33.93(10) . . . . ?
C1_2 B6_2 B8_2 B7_2 -1.40(14) . . . . ?
B9_2 B6_2 B8_2 B7_2 -100.76(12) . . . . ?
B5_2 B6_2 B8_2 B7_2 -62.71(14) . . . . ?
C2_2 B6_2 B8_2 B12_2 97.20(12) . . . . ?
C1_2 B6_2 B8_2 B12_2 61.87(13) . . . . ?
B9_2 B6_2 B8_2 B12_2 -37.49(11) . . . . ?
B5_2 B6_2 B8_2 B12_2 0.56(14) . . . . ?
B3_2 B7_2 B8_2 C2_2 34.17(10) . . . . ?
B12_2 B7_2 B8_2 C2_2 134.73(12) . . . . ?
B11_2 B7_2 B8_2 C2_2 97.56(12) . . . . ?
C2_2 B7_2 B8_2 B6_2 -34.06(10) . . . . ?
B3_2 B7_2 B8_2 B6_2 0.10(15) . . . . ?
B12_2 B7_2 B8_2 B6_2 100.67(12) . . . . ?
B11_2 B7_2 B8_2 B6_2 63.49(14) . . . . ?
C2_2 B7_2 B8_2 B9_2 -97.02(12) . . . . ?
B3_2 B7_2 B8_2 B9_2 -62.86(14) . . . . ?
B12_2 B7_2 B8_2 B9_2 37.71(11) . . . . ?
B11_2 B7_2 B8_2 B9_2 0.53(15) . . . . ?
C2_2 B7_2 B8_2 B12_2 -134.73(12) . . . . ?
B3_2 B7_2 B8_2 B12_2 -100.56(13) . . . . ?
B11_2 B7_2 B8_2 B12_2 -37.17(11) . . . . ?
C2_2 B6_2 B9_2 B8_2 -38.98(10) . . . . ?
C1_2 B6_2 B9_2 B8_2 -99.04(12) . . . . ?
B5_2 B6_2 B9_2 B8_2 -137.83(12) . . . . ?
C2_2 B6_2 B9_2 B5_2 98.84(11) . . . . ?
C1_2 B6_2 B9_2 B5_2 38.79(10) . . . . ?
B8_2 B6_2 B9_2 B5_2 137.83(12) . . . . ?
C2_2 B6_2 B9_2 B12_2 -1.53(14) . . . . ?
C1_2 B6_2 B9_2 B12_2 -61.58(14) . . . . ?
B5_2 B6_2 B9_2 B12_2 -100.37(12) . . . . ?
B8_2 B6_2 B9_2 B12_2 37.46(11) . . . . ?
C2_2 B6_2 B9_2 B10_2 61.76(14) . . . . ?
C1_2 B6_2 B9_2 B10_2 1.70(15) . . . . ?
B5_2 B6_2 B9_2 B10_2 -37.08(11) . . . . ?
B8_2 B6_2 B9_2 B10_2 100.74(12) . . . . ?
C2_2 B8_2 B9_2 B6_2 39.15(10) . . . . ?
B7_2 B8_2 B9_2 B6_2 100.58(12) . . . . ?
B12_2 B8_2 B9_2 B6_2 138.14(11) . . . . ?
C2_2 B8_2 B9_2 B5_2 1.54(15) . . . . ?
B6_2 B8_2 B9_2 B5_2 -37.61(11) . . . . ?
B7_2 B8_2 B9_2 B5_2 62.97(14) . . . . ?
B12_2 B8_2 B9_2 B5_2 100.53(12) . . . . ?
C2_2 B8_2 B9_2 B12_2 -98.99(12) . . . . ?
B6_2 B8_2 B9_2 B12_2 -138.14(11) . . . . ?
B7_2 B8_2 B9_2 B12_2 -37.55(11) . . . . ?
C2_2 B8_2 B9_2 B10_2 -61.64(14) . . . . ?
B6_2 B8_2 B9_2 B10_2 -100.79(12) . . . . ?
B7_2 B8_2 B9_2 B10_2 -0.20(14) . . . . ?
B12_2 B8_2 B9_2 B10_2 37.35(10) . . . . ?
C1_2 B5_2 B9_2 B6_2 -39.51(10) . . . . ?
B10_2 B5_2 B9_2 B6_2 -138.40(12) . . . . ?
B4_2 B5_2 B9_2 B6_2 -101.09(12) . . . . ?
C1_2 B5_2 B9_2 B8_2 -1.77(15) . . . . ?
B6_2 B5_2 B9_2 B8_2 37.74(11) . . . . ?
B10_2 B5_2 B9_2 B8_2 -100.66(12) . . . . ?
B4_2 B5_2 B9_2 B8_2 -63.35(14) . . . . ?
C1_2 B5_2 B9_2 B12_2 61.59(13) . . . . ?
B6_2 B5_2 B9_2 B12_2 101.10(12) . . . . ?
B10_2 B5_2 B9_2 B12_2 -37.30(11) . . . . ?
B4_2 B5_2 B9_2 B12_2 0.01(14) . . . . ?
C1_2 B5_2 B9_2 B10_2 98.88(12) . . . . ?
B6_2 B5_2 B9_2 B10_2 138.40(12) . . . . ?
B4_2 B5_2 B9_2 B10_2 37.31(10) . . . . ?
C1_2 B4_2 B10_2 B5_2 -38.55(10) . . . . ?
B3_2 B4_2 B10_2 B5_2 -100.89(12) . . . . ?
B11_2 B4_2 B10_2 B5_2 -138.33(12) . . . . ?
C1_2 B4_2 B10_2 B12_2 62.27(14) . . . . ?
B3_2 B4_2 B10_2 B12_2 -0.07(15) . . . . ?
B11_2 B4_2 B10_2 B12_2 -37.52(11) . . . . ?
B5_2 B4_2 B10_2 B12_2 100.82(12) . . . . ?
C1_2 B4_2 B10_2 B11_2 99.78(12) . . . . ?
B3_2 B4_2 B10_2 B11_2 37.45(11) . . . . ?
B5_2 B4_2 B10_2 B11_2 138.33(12) . . . . ?
C1_2 B4_2 B10_2 B9_2 -1.13(15) . . . . ?
B3_2 B4_2 B10_2 B9_2 -63.46(14) . . . . ?
B11_2 B4_2 B10_2 B9_2 -100.91(13) . . . . ?
B5_2 B4_2 B10_2 B9_2 37.42(11) . . . . ?
C1_2 B5_2 B10_2 B4_2 38.46(10) . . . . ?
B6_2 B5_2 B10_2 B4_2 101.15(12) . . . . ?
B9_2 B5_2 B10_2 B4_2 138.13(12) . . . . ?
C1_2 B5_2 B10_2 B12_2 -62.26(13) . . . . ?
B6_2 B5_2 B10_2 B12_2 0.43(14) . . . . ?
B4_2 B5_2 B10_2 B12_2 -100.72(12) . . . . ?
B9_2 B5_2 B10_2 B12_2 37.40(10) . . . . ?
C1_2 B5_2 B10_2 B11_2 1.20(14) . . . . ?
B6_2 B5_2 B10_2 B11_2 63.89(14) . . . . ?
B4_2 B5_2 B10_2 B11_2 -37.26(11) . . . . ?
B9_2 B5_2 B10_2 B11_2 100.86(12) . . . . ?
C1_2 B5_2 B10_2 B9_2 -99.66(11) . . . . ?
B6_2 B5_2 B10_2 B9_2 -36.97(10) . . . . ?
B4_2 B5_2 B10_2 B9_2 -138.13(12) . . . . ?
B6_2 B9_2 B10_2 B4_2 -0.38(15) . . . . ?
B8_2 B9_2 B10_2 B4_2 63.20(14) . . . . ?
B5_2 B9_2 B10_2 B4_2 -37.51(11) . . . . ?
B12_2 B9_2 B10_2 B4_2 100.62(12) . . . . ?
B6_2 B9_2 B10_2 B5_2 37.13(11) . . . . ?
B8_2 B9_2 B10_2 B5_2 100.71(12) . . . . ?
B12_2 B9_2 B10_2 B5_2 138.13(11) . . . . ?
B6_2 B9_2 B10_2 B12_2 -101.00(12) . . . . ?
B8_2 B9_2 B10_2 B12_2 -37.42(10) . . . . ?
B5_2 B9_2 B10_2 B12_2 -138.13(11) . . . . ?
B6_2 B9_2 B10_2 B11_2 -63.78(14) . . . . ?
B8_2 B9_2 B10_2 B11_2 -0.20(14) . . . . ?
B5_2 B9_2 B10_2 B11_2 -100.91(12) . . . . ?
B12_2 B9_2 B10_2 B11_2 37.22(10) . . . . ?
C2_2 B7_2 B11_2 B3_2 -39.30(10) . . . . ?
B12_2 B7_2 B11_2 B3_2 -138.13(12) . . . . ?
B8_2 B7_2 B11_2 B3_2 -101.03(12) . . . . ?
C2_2 B7_2 B11_2 B4_2 -1.74(14) . . . . ?
B3_2 B7_2 B11_2 B4_2 37.56(10) . . . . ?
B12_2 B7_2 B11_2 B4_2 -100.58(12) . . . . ?
B8_2 B7_2 B11_2 B4_2 -63.47(14) . . . . ?
C2_2 B7_2 B11_2 B12_2 98.84(12) . . . . ?
B3_2 B7_2 B11_2 B12_2 138.13(12) . . . . ?
B8_2 B7_2 B11_2 B12_2 37.11(11) . . . . ?
C2_2 B7_2 B11_2 B10_2 61.08(13) . . . . ?
B3_2 B7_2 B11_2 B10_2 100.38(12) . . . . ?
B12_2 B7_2 B11_2 B10_2 -37.76(11) . . . . ?
B8_2 B7_2 B11_2 B10_2 -0.65(15) . . . . ?
C1_2 B4_2 B11_2 B3_2 38.72(10) . . . . ?
B10_2 B4_2 B11_2 B3_2 137.89(12) . . . . ?
B5_2 B4_2 B11_2 B3_2 100.46(12) . . . . ?
C1_2 B4_2 B11_2 B7_2 1.20(14) . . . . ?
B3_2 B4_2 B11_2 B7_2 -37.52(11) . . . . ?
B10_2 B4_2 B11_2 B7_2 100.37(12) . . . . ?
B5_2 B4_2 B11_2 B7_2 62.95(14) . . . . ?
C1_2 B4_2 B11_2 B12_2 -61.79(13) . . . . ?
B3_2 B4_2 B11_2 B12_2 -100.51(12) . . . . ?
B10_2 B4_2 B11_2 B12_2 37.38(11) . . . . ?
B5_2 B4_2 B11_2 B12_2 -0.05(15) . . . . ?
C1_2 B4_2 B11_2 B10_2 -99.17(12) . . . . ?
B3_2 B4_2 B11_2 B10_2 -137.89(12) . . . . ?
B5_2 B4_2 B11_2 B10_2 -37.42(11) . . . . ?
B4_2 B10_2 B11_2 B3_2 -37.40(11) . . . . ?
B5_2 B10_2 B11_2 B3_2 -0.05(15) . . . . ?
B12_2 B10_2 B11_2 B3_2 100.60(12) . . . . ?
B9_2 B10_2 B11_2 B3_2 63.40(14) . . . . ?
B4_2 B10_2 B11_2 B7_2 -100.27(12) . . . . ?
B5_2 B10_2 B11_2 B7_2 -62.92(14) . . . . ?
B12_2 B10_2 B11_2 B7_2 37.73(10) . . . . ?
B9_2 B10_2 B11_2 B7_2 0.52(14) . . . . ?
B5_2 B10_2 B11_2 B4_2 37.35(11) . . . . ?
B12_2 B10_2 B11_2 B4_2 137.99(12) . . . . ?
B9_2 B10_2 B11_2 B4_2 100.79(12) . . . . ?
B4_2 B10_2 B11_2 B12_2 -137.99(12) . . . . ?
B5_2 B10_2 B11_2 B12_2 -100.64(12) . . . . ?
B9_2 B10_2 B11_2 B12_2 -37.20(11) . . . . ?
C2_2 B7_2 B12_2 B8_2 39.01(10) . . . . ?
B3_2 B7_2 B12_2 B8_2 101.48(12) . . . . ?
B11_2 B7_2 B12_2 B8_2 138.78(12) . . . . ?
C2_2 B7_2 B12_2 B10_2 -61.84(14) . . . . ?
B3_2 B7_2 B12_2 B10_2 0.62(15) . . . . ?
B8_2 B7_2 B12_2 B10_2 -100.85(13) . . . . ?
B11_2 B7_2 B12_2 B10_2 37.93(11) . . . . ?
C2_2 B7_2 B12_2 B9_2 1.62(15) . . . . ?
B3_2 B7_2 B12_2 B9_2 64.08(14) . . . . ?
B8_2 B7_2 B12_2 B9_2 -37.40(11) . . . . ?
B11_2 B7_2 B12_2 B9_2 101.38(13) . . . . ?
C2_2 B7_2 B12_2 B11_2 -99.77(12) . . . . ?
B3_2 B7_2 B12_2 B11_2 -37.30(11) . . . . ?
B8_2 B7_2 B12_2 B11_2 -138.78(12) . . . . ?
C2_2 B8_2 B12_2 B7_2 -38.96(10) . . . . ?
B6_2 B8_2 B12_2 B7_2 -100.73(12) . . . . ?
B9_2 B8_2 B12_2 B7_2 -137.92(12) . . . . ?
C2_2 B8_2 B12_2 B10_2 61.48(14) . . . . ?
B6_2 B8_2 B12_2 B10_2 -0.29(15) . . . . ?
B9_2 B8_2 B12_2 B10_2 -37.49(10) . . . . ?
B7_2 B8_2 B12_2 B10_2 100.43(12) . . . . ?
C2_2 B8_2 B12_2 B9_2 98.97(12) . . . . ?
B6_2 B8_2 B12_2 B9_2 37.20(10) . . . . ?
B7_2 B8_2 B12_2 B9_2 137.92(12) . . . . ?
C2_2 B8_2 B12_2 B11_2 -2.09(15) . . . . ?
B6_2 B8_2 B12_2 B11_2 -63.86(14) . . . . ?
B9_2 B8_2 B12_2 B11_2 -101.06(12) . . . . ?
B7_2 B8_2 B12_2 B11_2 36.87(11) . . . . ?
B4_2 B10_2 B12_2 B7_2 -0.34(15) . . . . ?
B5_2 B10_2 B12_2 B7_2 63.20(14) . . . . ?
B11_2 B10_2 B12_2 B7_2 -37.83(11) . . . . ?
B9_2 B10_2 B12_2 B7_2 100.59(12) . . . . ?
B4_2 B10_2 B12_2 B8_2 -63.62(14) . . . . ?
B5_2 B10_2 B12_2 B8_2 -0.08(14) . . . . ?
B11_2 B10_2 B12_2 B8_2 -101.11(12) . . . . ?
B9_2 B10_2 B12_2 B8_2 37.31(10) . . . . ?
B4_2 B10_2 B12_2 B9_2 -100.93(12) . . . . ?
B5_2 B10_2 B12_2 B9_2 -37.39(10) . . . . ?
B11_2 B10_2 B12_2 B9_2 -138.42(11) . . . . ?
B4_2 B10_2 B12_2 B11_2 37.49(11) . . . . ?
B5_2 B10_2 B12_2 B11_2 101.03(12) . . . . ?
B9_2 B10_2 B12_2 B11_2 138.42(11) . . . . ?
B6_2 B9_2 B12_2 B7_2 -0.05(15) . . . . ?
B8_2 B9_2 B12_2 B7_2 37.49(11) . . . . ?
B5_2 B9_2 B12_2 B7_2 -63.35(14) . . . . ?
B10_2 B9_2 B12_2 B7_2 -100.62(12) . . . . ?
B6_2 B9_2 B12_2 B8_2 -37.54(11) . . . . ?
B5_2 B9_2 B12_2 B8_2 -100.83(12) . . . . ?
B10_2 B9_2 B12_2 B8_2 -138.10(11) . . . . ?
B6_2 B9_2 B12_2 B10_2 100.57(12) . . . . ?
B8_2 B9_2 B12_2 B10_2 138.10(11) . . . . ?
B5_2 B9_2 B12_2 B10_2 37.27(10) . . . . ?
B6_2 B9_2 B12_2 B11_2 63.25(14) . . . . ?
B8_2 B9_2 B12_2 B11_2 100.79(12) . . . . ?
B5_2 B9_2 B12_2 B11_2 -0.04(15) . . . . ?
B10_2 B9_2 B12_2 B11_2 -37.31(11) . . . . ?
B3_2 B11_2 B12_2 B7_2 37.18(11) . . . . ?
B4_2 B11_2 B12_2 B7_2 100.22(12) . . . . ?
B10_2 B11_2 B12_2 B7_2 137.50(12) . . . . ?
B3_2 B11_2 B12_2 B8_2 0.29(16) . . . . ?
B7_2 B11_2 B12_2 B8_2 -36.89(11) . . . . ?
B4_2 B11_2 B12_2 B8_2 63.32(14) . . . . ?
B10_2 B11_2 B12_2 B8_2 100.60(13) . . . . ?
B3_2 B11_2 B12_2 B10_2 -100.31(12) . . . . ?
B7_2 B11_2 B12_2 B10_2 -137.50(12) . . . . ?
B4_2 B11_2 B12_2 B10_2 -37.28(10) . . . . ?
B3_2 B11_2 B12_2 B9_2 -62.98(14) . . . . ?
B7_2 B11_2 B12_2 B9_2 -100.16(12) . . . . ?
B4_2 B11_2 B12_2 B9_2 0.06(15) . . . . ?
B10_2 B11_2 B12_2 B9_2 37.33(11) . . . . ?
B1_1 C1_2 B3_2 C2_2 -107.92(12) . . . . ?
B4_2 C1_2 B3_2 C2_2 138.02(11) . . . . ?
B5_2 C1_2 B3_2 C2_2 100.73(11) . . . . ?
B6_2 C1_2 B3_2 C2_2 33.22(10) . . . . ?
B1_1 C1_2 B3_2 B7_2 -143.37(12) . . . . ?
C2_2 C1_2 B3_2 B7_2 -35.45(10) . . . . ?
B4_2 C1_2 B3_2 B7_2 102.56(12) . . . . ?
B5_2 C1_2 B3_2 B7_2 65.27(14) . . . . ?
B6_2 C1_2 B3_2 B7_2 -2.24(14) . . . . ?
B1_1 C1_2 B3_2 B11_2 153.35(12) . . . . ?
C2_2 C1_2 B3_2 B11_2 -98.73(11) . . . . ?
B4_2 C1_2 B3_2 B11_2 39.29(10) . . . . ?
B5_2 C1_2 B3_2 B11_2 2.00(15) . . . . ?
B6_2 C1_2 B3_2 B11_2 -65.52(14) . . . . ?
B1_1 C1_2 B3_2 B4_2 114.06(13) . . . . ?
C2_2 C1_2 B3_2 B4_2 -138.02(11) . . . . ?
B5_2 C1_2 B3_2 B4_2 -37.29(11) . . . . ?
B6_2 C1_2 B3_2 B4_2 -104.80(12) . . . . ?
C3_2 C2_2 B3_2 C1_2 108.21(13) . . . . ?
B7_2 C2_2 B3_2 C1_2 -139.21(11) . . . . ?
B8_2 C2_2 B3_2 C1_2 -102.60(12) . . . . ?
B6_2 C2_2 B3_2 C1_2 -33.95(10) . . . . ?
C3_2 C2_2 B3_2 B7_2 -112.58(14) . . . . ?
C1_2 C2_2 B3_2 B7_2 139.21(11) . . . . ?
B8_2 C2_2 B3_2 B7_2 36.61(11) . . . . ?
B6_2 C2_2 B3_2 B7_2 105.25(12) . . . . ?
C3_2 C2_2 B3_2 B11_2 -152.32(12) . . . . ?
C1_2 C2_2 B3_2 B11_2 99.47(12) . . . . ?
B7_2 C2_2 B3_2 B11_2 -39.74(11) . . . . ?
B8_2 C2_2 B3_2 B11_2 -3.13(15) . . . . ?
B6_2 C2_2 B3_2 B11_2 65.52(14) . . . . ?
C3_2 C2_2 B3_2 B4_2 144.58(12) . . . . ?
C1_2 C2_2 B3_2 B4_2 36.37(10) . . . . ?
B7_2 C2_2 B3_2 B4_2 -102.84(12) . . . . ?
B8_2 C2_2 B3_2 B4_2 -66.23(14) . . . . ?
B6_2 C2_2 B3_2 B4_2 2.42(14) . . . . ?
C2_2 B7_2 B3_2 C1_2 35.05(10) . . . . ?
B12_2 B7_2 B3_2 C1_2 -62.46(14) . . . . ?
B8_2 B7_2 B3_2 C1_2 1.25(14) . . . . ?
B11_2 B7_2 B3_2 C1_2 -100.02(12) . . . . ?
B12_2 B7_2 B3_2 C2_2 -97.51(12) . . . . ?
B8_2 B7_2 B3_2 C2_2 -33.81(10) . . . . ?
B11_2 B7_2 B3_2 C2_2 -135.07(12) . . . . ?
C2_2 B7_2 B3_2 B11_2 135.07(12) . . . . ?
B12_2 B7_2 B3_2 B11_2 37.56(11) . . . . ?
B8_2 B7_2 B3_2 B11_2 101.26(13) . . . . ?
C2_2 B7_2 B3_2 B4_2 96.84(12) . . . . ?
B12_2 B7_2 B3_2 B4_2 -0.67(15) . . . . ?
B8_2 B7_2 B3_2 B4_2 63.03(14) . . . . ?
B11_2 B7_2 B3_2 B4_2 -38.23(11) . . . . ?
B7_2 B11_2 B3_2 C1_2 99.21(12) . . . . ?
B4_2 B11_2 B3_2 C1_2 -38.46(10) . . . . ?
B12_2 B11_2 B3_2 C1_2 61.98(14) . . . . ?
B10_2 B11_2 B3_2 C1_2 -1.12(14) . . . . ?
B7_2 B11_2 B3_2 C2_2 38.84(10) . . . . ?
B4_2 B11_2 B3_2 C2_2 -98.83(12) . . . . ?
B12_2 B11_2 B3_2 C2_2 1.61(15) . . . . ?
B10_2 B11_2 B3_2 C2_2 -61.49(14) . . . . ?
B4_2 B11_2 B3_2 B7_2 -137.67(12) . . . . ?
B12_2 B11_2 B3_2 B7_2 -37.23(11) . . . . ?
B10_2 B11_2 B3_2 B7_2 -100.33(12) . . . . ?
B7_2 B11_2 B3_2 B4_2 137.67(12) . . . . ?
B12_2 B11_2 B3_2 B4_2 100.44(12) . . . . ?
B10_2 B11_2 B3_2 B4_2 37.34(11) . . . . ?
B10_2 B4_2 B3_2 C1_2 97.93(12) . . . . ?
B11_2 B4_2 B3_2 C1_2 135.72(11) . . . . ?
B5_2 B4_2 B3_2 C1_2 34.41(10) . . . . ?
C1_2 B4_2 B3_2 C2_2 -35.92(9) . . . . ?
B10_2 B4_2 B3_2 C2_2 62.02(13) . . . . ?
B11_2 B4_2 B3_2 C2_2 99.80(11) . . . . ?
B5_2 B4_2 B3_2 C2_2 -1.51(14) . . . . ?
C1_2 B4_2 B3_2 B7_2 -97.48(12) . . . . ?
B10_2 B4_2 B3_2 B7_2 0.46(15) . . . . ?
B11_2 B4_2 B3_2 B7_2 38.24(11) . . . . ?
B5_2 B4_2 B3_2 B7_2 -63.07(14) . . . . ?
C1_2 B4_2 B3_2 B11_2 -135.72(11) . . . . ?
B10_2 B4_2 B3_2 B11_2 -37.78(11) . . . . ?
B5_2 B4_2 B3_2 B11_2 -101.31(12) . . . . ?
C12_1 C13_1 C1_3 C3_3 165.65(13) . . . . ?
C14_1 C13_1 C1_3 C3_3 -65.56(17) . . . . ?
C12_1 C13_1 C1_3 C2_3 47.85(19) . . . . ?
C14_1 C13_1 C1_3 C2_3 176.64(13) . . . . ?
C12_1 C13_1 C1_3 C4_3 -75.64(18) . . . . ?
C14_1 C13_1 C1_3 C4_3 53.15(18) . . . . ?
C3_4 C1_4 C2_4 C3_4 -0.4(3) 3_766 . . . ?
C1_4 C2_4 C3_4 C1_4 0.4(3) . . . 3_766 ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.045




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2thf
_database_code_depnum_ccdc_archive 'CCDC 2172384'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H29 B11 O'
_chemical_formula_sum            'C19 H29 B11 O'
_chemical_formula_weight         392.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   27.0865(2)
_cell_length_b                   27.0865(2)
_cell_length_c                   12.6873(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9308.4(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16394
_cell_measurement_theta_min      3.2610
_cell_measurement_theta_max      78.3160

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.428
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40096
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9061
_reflns_number_gt                7686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
'Electron density was squeezed due to not solvable benzene/thf solvent disorder on symmetry axis. Disorder in Carborane cluster (residue 6) was refined with free variable and restrained with SIMU/RIGU/ISOR. Disorder in biphenylbackbone (residue 4) was refined with free variable and restrained with SIMU/RIGU/ISOR.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1887P)²+5.1347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9061
_refine_ls_number_parameters     732
_refine_ls_number_restraints     949
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2922
_refine_ls_wR_factor_gt          0.2815
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.32978(8) 0.59460(9) 0.52088(19) 0.0289(5) Uani 1 1 d . . . . .
C1_1 C 0.34930(7) 0.55999(8) 0.42578(19) 0.0333(5) Uani 1 1 d . . . . .
C2_1 C 0.34473(9) 0.56189(9) 0.3170(2) 0.0425(6) Uani 1 1 d . . . . .
H2_1 H 0.326435 0.587940 0.285519 0.051 Uiso 1 1 calc R U . . .
C3_1 C 0.36670(10) 0.52595(10) 0.2525(2) 0.0537(7) Uani 1 1 d . . . . .
H3_1 H 0.363386 0.527759 0.178099 0.064 Uiso 1 1 calc R U . . .
C4_1 C 0.39331(10) 0.48774(10) 0.2983(3) 0.0562(8) Uani 1 1 d . . . . .
H4_1 H 0.408075 0.463301 0.254823 0.067 Uiso 1 1 calc R U . . .
C5_1 C 0.39849(9) 0.48491(9) 0.4055(3) 0.0492(7) Uani 1 1 d . . . . .
H5_1 H 0.416852 0.458707 0.436206 0.059 Uiso 1 1 calc R U . . .
C6_1 C 0.37662(8) 0.52077(8) 0.4697(2) 0.0381(6) Uani 1 1 d . . . . .
C7_1 C 0.37876(8) 0.52412(8) 0.5845(2) 0.0375(5) Uani 1 1 d . . . . .
C8_1 C 0.40364(9) 0.49219(9) 0.6531(3) 0.0476(7) Uani 1 1 d . . . . .
H8_1 H 0.421507 0.464710 0.626407 0.057 Uiso 1 1 calc R U . . .
C9_1 C 0.40181(11) 0.50127(10) 0.7598(3) 0.0563(8) Uani 1 1 d . . . . .
H9_1 H 0.418175 0.479471 0.806925 0.068 Uiso 1 1 calc R U . . .
C10_1 C 0.37642(10) 0.54178(9) 0.7999(2) 0.0492(7) Uani 1 1 d . . . . .
H10_1 H 0.375716 0.547890 0.873642 0.059 Uiso 1 1 calc R U . . .
C11_1 C 0.35182(9) 0.57353(8) 0.7297(2) 0.0397(5) Uani 1 1 d . . . . .
H11_1 H 0.334488 0.601263 0.756772 0.048 Uiso 1 1 calc R U . . .
C12_1 C 0.35229(8) 0.56529(8) 0.62214(19) 0.0326(5) Uani 1 1 d . . . . .
C1_2 C 0.26987(8) 0.60821(8) 0.52025(16) 0.0287(4) Uani 1 1 d . . . . .
C2_2 C 0.22868(8) 0.57028(9) 0.57992(18) 0.0365(5) Uani 1 1 d . . . . .
C3_2 C 0.24531(10) 0.52310(10) 0.6336(2) 0.0465(6) Uani 1 1 d . . . . .
H3A_2 H 0.217340 0.500297 0.639092 0.070 Uiso 1 1 calc R U . . .
H3B_2 H 0.257681 0.530796 0.704311 0.070 Uiso 1 1 calc R U . . .
H3C_2 H 0.271666 0.507714 0.592103 0.070 Uiso 1 1 calc R U . . .
B4_2 B 0.24884(11) 0.66810(10) 0.5284(2) 0.0413(6) Uani 1 1 d . . . . .
H4_2 H 0.273768 0.701033 0.532430 0.096(14) Uiso 1 1 calc R . . . .
B5_2 B 0.24208(10) 0.63272(10) 0.4113(2) 0.0380(6) Uani 1 1 d . . . . .
H5_2 H 0.262729 0.642083 0.337431 0.056(8) Uiso 1 1 calc R . . . .
B6_2 B 0.23083(9) 0.57114(11) 0.4472(2) 0.0362(6) Uani 1 1 d . . . . .
H6_2 H 0.244492 0.539336 0.398857 0.026(6) Uiso 1 1 calc R . . . .
B7_2 B 0.17375(10) 0.56856(13) 0.5138(2) 0.0438(7) Uani 1 1 d . . . . .
H7_2 H 0.149029 0.535484 0.509086 0.094(14) Uiso 1 1 calc R . . . .
B8_2 B 0.18020(11) 0.60253(12) 0.6312(2) 0.0466(7) Uani 1 1 d . . . . .
H8_2 H 0.159672 0.591459 0.704115 0.087(12) Uiso 1 1 calc R . . . .
B9_2 B 0.19206(11) 0.66511(13) 0.6002(3) 0.0520(8) Uani 1 1 d . . . . .
H9_2 H 0.179622 0.695782 0.653163 0.081(11) Uiso 1 1 calc R . . . .
B10_2 B 0.19204(11) 0.67000(12) 0.4585(3) 0.0485(7) Uani 1 1 d . . . . .
H10_2 H 0.179401 0.704169 0.416769 0.062(9) Uiso 1 1 calc R . . . .
B11_2 B 0.18132(10) 0.60915(12) 0.4069(2) 0.0436(7) Uani 1 1 d . . . . .
H11_2 H 0.161528 0.602948 0.330490 0.077(11) Uiso 1 1 calc R . . . .
B12_2 B 0.14983(11) 0.63050(14) 0.5217(3) 0.0518(8) Uani 1 1 d . . . . .
H12_2 H 0.109368 0.639035 0.521303 0.066(10) Uiso 1 1 calc R . . . .
B3_2 B 0.24123(10) 0.62640(11) 0.6358(2) 0.0399(6) Uani 1 1 d . . . . .
H3_2 H 0.261635 0.631100 0.711878 0.060(9) Uiso 1 1 calc R . . . .
O1_3 O 0.35784(6) 0.64677(5) 0.51412(12) 0.0302(4) Uani 1 1 d . . . . .
C2_3 C 0.37464(8) 0.67434(8) 0.60727(17) 0.0330(5) Uani 1 1 d . . . . .
H2A_3 H 0.401067 0.656209 0.644775 0.040 Uiso 1 1 calc R U . . .
H2AB_3 H 0.346981 0.680388 0.656620 0.040 Uiso 1 1 calc R U . . .
C3_3 C 0.39382(12) 0.72205(9) 0.5625(2) 0.0512(7) Uani 1 1 d . . . . .
H3A_3 H 0.367990 0.747883 0.565051 0.061 Uiso 1 1 calc R U . . .
H3AB_3 H 0.422858 0.733626 0.602935 0.061 Uiso 1 1 calc R U . . .
C4_3 C 0.40771(11) 0.71118(10) 0.4521(2) 0.0501(6) Uani 1 1 d . . . . .
H4A_3 H 0.442234 0.699317 0.448183 0.060 Uiso 1 1 calc R U . . .
H4AB_3 H 0.404418 0.741066 0.407753 0.060 Uiso 1 1 calc R U . . .
C5_3 C 0.37283(9) 0.67205(8) 0.41667(18) 0.0373(5) Uani 1 1 d . . . . .
H5A_3 H 0.343890 0.686725 0.380742 0.045 Uiso 1 1 calc R U . . .
H5AB_3 H 0.389306 0.648819 0.367763 0.045 Uiso 1 1 calc R U . . .
B1_4 B 0.4035(2) 0.3312(3) 0.4800(4) 0.0285(10) Uani 0.764(5) 1 d . U P A 1
C1_4 C 0.43964(15) 0.35636(15) 0.5666(3) 0.0294(8) Uani 0.764(5) 1 d . U P A 1
C2_4 C 0.43989(15) 0.35856(15) 0.6768(3) 0.0358(8) Uani 0.764(5) 1 d . U P A 1
H2_4 H 0.414362 0.342472 0.714976 0.043 Uiso 0.764(5) 1 calc R U P A 1
C3_4 C 0.47651(15) 0.38367(13) 0.7320(3) 0.0403(8) Uani 0.764(5) 1 d . U P A 1
H3_4 H 0.475798 0.384616 0.806820 0.048 Uiso 0.764(5) 1 calc R U P A 1
C4_4 C 0.51412(13) 0.40734(13) 0.6773(4) 0.0390(8) Uani 0.764(5) 1 d . U P A 1
H4_4 H 0.539198 0.424385 0.714958 0.047 Uiso 0.764(5) 1 calc R U P A 1
C5_4 C 0.51522(11) 0.40623(11) 0.5688(4) 0.0362(7) Uani 0.764(5) 1 d . U P A 1
H5_4 H 0.540866 0.422682 0.531703 0.043 Uiso 0.764(5) 1 calc R U P A 1
C6_4 C 0.47870(12) 0.38095(12) 0.5134(4) 0.0295(7) Uani 0.764(5) 1 d . U P A 1
C7_4 C 0.47376(11) 0.37585(11) 0.3993(3) 0.0287(7) Uani 0.764(5) 1 d . U P A 1
C8_4 C 0.50579(12) 0.39518(13) 0.3232(4) 0.0342(8) Uani 0.764(5) 1 d . U P A 1
H8_4 H 0.533945 0.413870 0.343253 0.041 Uiso 0.764(5) 1 calc R U P A 1
C9_4 C 0.49539(13) 0.38637(12) 0.2173(4) 0.0412(8) Uani 0.764(5) 1 d . U P A 1
H9_4 H 0.517207 0.398260 0.164440 0.049 Uiso 0.764(5) 1 calc R U P A 1
C10_4 C 0.45317(13) 0.36023(13) 0.1884(3) 0.0382(7) Uani 0.764(5) 1 d . U P A 1
H10_4 H 0.445912 0.355167 0.115922 0.046 Uiso 0.764(5) 1 calc R U P A 1
C11_4 C 0.42169(13) 0.34158(13) 0.2650(3) 0.0320(7) Uani 0.764(5) 1 d . U P A 1
H11_4 H 0.393072 0.323822 0.244079 0.038 Uiso 0.764(5) 1 calc R U P A 1
C12_4 C 0.43123(14) 0.34837(14) 0.3716(3) 0.0280(8) Uani 0.764(5) 1 d . U P A 1
B1_5 B 0.4060(9) 0.3315(10) 0.5060(15) 0.0295(19) Uani 0.236(5) 1 d . U P A 2
C1_5 C 0.4363(5) 0.3535(5) 0.6031(13) 0.0307(16) Uani 0.236(5) 1 d . U P A 2
C2_5 C 0.4281(5) 0.3535(5) 0.7093(11) 0.0334(17) Uani 0.236(5) 1 d . U P A 2
H2_5 H 0.399979 0.337137 0.737109 0.040 Uiso 0.236(5) 1 calc R U P A 2
C3_5 C 0.4618(4) 0.3780(4) 0.7789(11) 0.0395(18) Uani 0.236(5) 1 d . U P A 2
H3_5 H 0.456913 0.378505 0.853077 0.047 Uiso 0.236(5) 1 calc R U P A 2
C4_5 C 0.5024(5) 0.4014(4) 0.7312(11) 0.0381(17) Uani 0.236(5) 1 d . U P A 2
H4_5 H 0.525755 0.417400 0.775559 0.046 Uiso 0.236(5) 1 calc R U P A 2
C5_5 C 0.5104(4) 0.4026(4) 0.6249(14) 0.0347(16) Uani 0.236(5) 1 d . U P A 2
H5_5 H 0.538140 0.419243 0.595989 0.042 Uiso 0.236(5) 1 calc R U P A 2
C6_5 C 0.4757(4) 0.3779(4) 0.5589(11) 0.0321(14) Uani 0.236(5) 1 d . U P A 2
C7_5 C 0.4771(4) 0.3759(4) 0.4479(14) 0.0289(14) Uani 0.236(5) 1 d . U P A 2
C8_5 C 0.5114(4) 0.3956(4) 0.3747(11) 0.0358(17) Uani 0.236(5) 1 d . U P A 2
H8_5 H 0.538966 0.413770 0.400353 0.043 Uiso 0.236(5) 1 calc R U P A 2
C9_5 C 0.5064(5) 0.3897(5) 0.2742(15) 0.0373(17) Uani 0.236(5) 1 d . U P A 2
H9_5 H 0.530168 0.404657 0.229500 0.045 Uiso 0.236(5) 1 calc R U P A 2
C10_5 C 0.4682(5) 0.3626(5) 0.2262(11) 0.0402(16) Uani 0.236(5) 1 d . U P A 2
H10_5 H 0.465608 0.358035 0.152153 0.048 Uiso 0.236(5) 1 calc R U P A 2
C11_5 C 0.4330(5) 0.3422(5) 0.3020(13) 0.0337(16) Uani 0.236(5) 1 d . U P A 2
H11_5 H 0.405990 0.323280 0.276468 0.040 Uiso 0.236(5) 1 calc R U P A 2
C12_5 C 0.4375(5) 0.3491(6) 0.4063(11) 0.0296(15) Uani 0.236(5) 1 d . U P A 2
O1_8 O 0.35153(5) 0.35877(6) 0.48900(12) 0.0330(4) Uani 1 1 d . . . . .
C2_8 C 0.32176(8) 0.37242(9) 0.39638(19) 0.0376(5) Uani 1 1 d . . . . .
H2A_8 H 0.305814 0.343006 0.364970 0.045 Uiso 1 1 calc R U . . .
H2AB_8 H 0.342366 0.388729 0.342143 0.045 Uiso 1 1 calc R U . . .
C3_8 C 0.28344(9) 0.40787(9) 0.4403(2) 0.0402(5) Uani 1 1 d . . . . .
H3A_8 H 0.295316 0.442393 0.436693 0.048 Uiso 1 1 calc R U . . .
H3AB_8 H 0.251961 0.405210 0.401109 0.048 Uiso 1 1 calc R U . . .
C4_8 C 0.27710(9) 0.39167(10) 0.5527(2) 0.0441(6) Uani 1 1 d . . . . .
H4A_8 H 0.254008 0.363433 0.557582 0.053 Uiso 1 1 calc R U . . .
H4AB_8 H 0.264475 0.419042 0.596820 0.053 Uiso 1 1 calc R U . . .
C5_8 C 0.32834(8) 0.37679(9) 0.58652(18) 0.0353(5) Uani 1 1 d . . . . .
H5A_8 H 0.346646 0.405374 0.615451 0.042 Uiso 1 1 calc R U . . .
H5AB_8 H 0.327064 0.350431 0.640504 0.042 Uiso 1 1 calc R U . . .
C1_6 C 0.39147(8) 0.27163(8) 0.50026(18) 0.0339(5) Uani 1 1 d . . . . .
B4_6 B 0.37360(11) 0.24796(11) 0.6204(2) 0.0427(6) Uani 1 1 d . . . . .
H4_6 H 0.367372 0.271314 0.692041 0.066(9) Uiso 1 1 calc R . . A 1
B5_6 B 0.33214(11) 0.24975(11) 0.5122(3) 0.0446(7) Uani 1 1 d . . . . .
H5_6 H 0.298760 0.274145 0.510939 0.110(15) Uiso 1 1 calc R . . . .
B6_6 B 0.36779(12) 0.23824(11) 0.3972(2) 0.0465(7) Uani 1 1 d . . . . .
H6_6 H 0.358089 0.255329 0.319554 0.076(11) Uiso 1 1 calc R . . A 1
B7_6 B 0.39339(16) 0.17796(11) 0.4078(3) 0.0586(9) Uani 1 1 d . . . . .
H7_6 H 0.400933 0.154366 0.337151 0.078(11) Uiso 1 1 calc R . . A 1
B8_6 B 0.43358(16) 0.17682(12) 0.5161(3) 0.0600(9) Uani 1 1 d . . . . .
H8_6 H 0.467366 0.153004 0.518135 0.117(17) Uiso 1 1 calc R . . A 1
B9_6 B 0.39880(14) 0.18788(12) 0.6300(3) 0.0559(8) Uani 1 1 d . . . . .
H9_6 H 0.409652 0.170587 0.706753 0.098(13) Uiso 1 1 calc R . . A 1
B10_6 B 0.33579(13) 0.19626(11) 0.5950(3) 0.0514(8) Uani 1 1 d . . . . .
H10_6 H 0.305001 0.185381 0.649134 0.071(10) Uiso 1 1 calc R . . . .
B11_6 B 0.33177(15) 0.18979(12) 0.4543(3) 0.0577(9) Uani 1 1 d . . . . .
H11_6 H 0.298158 0.174528 0.414571 0.073(10) Uiso 1 1 calc R . . . .
B12_6 B 0.37208(18) 0.15179(12) 0.5272(3) 0.0668(11) Uani 1 1 d . . . . .
H12_6 H 0.364527 0.111313 0.535344 0.078(11) Uiso 1 1 calc R . . . .
C2_7 C 0.4274(5) 0.2287(6) 0.4344(7) 0.0387(16) Uani 0.711(7) 1 d . U P A 1
C3_7 C 0.47363(17) 0.24346(16) 0.3717(4) 0.0408(9) Uani 0.711(7) 1 d . U P A 1
H3A_7 H 0.464411 0.250491 0.298582 0.061 Uiso 0.711(7) 1 calc R U P A 1
H3B_7 H 0.497566 0.216334 0.373299 0.061 Uiso 0.711(7) 1 calc R U P A 1
H3C_7 H 0.488410 0.272978 0.403371 0.061 Uiso 0.711(7) 1 calc R U P A 1
B3_7 B 0.4345(3) 0.2386(2) 0.5757(5) 0.0382(12) Uani 0.711(7) 1 d . U P A 1
H3_7 H 0.467476 0.255607 0.614498 0.08(3) Uiso 0.711(7) 1 calc R . P A 1
B22_77 B 0.4290(15) 0.2299(17) 0.452(2) 0.037(2) Uani 0.289(7) 1 d D U P A 2
H22_77 H 0.463(2) 0.241(3) 0.399(6) 0.00(2) Uiso 0.289(7) 1 d D . P A 2
C31_77 C 0.4753(4) 0.2466(4) 0.6067(9) 0.052(3) Uani 0.289(7) 1 d . U P A 2
H31A_77 H 0.499436 0.219732 0.609061 0.078 Uiso 0.289(7) 1 calc R U P A 2
H31B_77 H 0.468341 0.258000 0.678549 0.078 Uiso 0.289(7) 1 calc R U P A 2
H31C_77 H 0.488568 0.274031 0.565084 0.078 Uiso 0.289(7) 1 calc R U P A 2
C33_77 C 0.4273(6) 0.2280(5) 0.5558(13) 0.039(2) Uani 0.289(7) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 O1_3 1.607(3) . ?
B1_1 C1_1 1.617(3) . ?
B1_1 C12_1 1.629(3) . ?
B1_1 C1_2 1.664(3) . ?
C1_1 C2_1 1.387(4) . ?
C1_1 C6_1 1.409(3) . ?
C2_1 C3_1 1.403(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.389(5) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.370(5) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.399(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.460(4) . ?
C7_1 C8_1 1.400(3) . ?
C7_1 C12_1 1.409(3) . ?
C8_1 C9_1 1.378(5) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.391(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.406(3) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.383(4) . ?
C11_1 H11_1 0.9500 . ?
C1_2 C2_2 1.695(3) . ?
C1_2 B5_2 1.709(3) . ?
C1_2 B4_2 1.722(3) . ?
C1_2 B6_2 1.728(3) . ?
C1_2 B3_2 1.730(3) . ?
C2_2 C3_2 1.517(3) . ?
C2_2 B6_2 1.685(3) . ?
C2_2 B8_2 1.706(4) . ?
C2_2 B7_2 1.709(4) . ?
C2_2 B3_2 1.711(4) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
B4_2 B10_2 1.777(4) . ?
B4_2 B5_2 1.778(4) . ?
B4_2 B3_2 1.781(4) . ?
B4_2 B9_2 1.790(4) . ?
B4_2 H4_2 1.1200 . ?
B5_2 B6_2 1.756(4) . ?
B5_2 B11_2 1.766(4) . ?
B5_2 B10_2 1.793(4) . ?
B5_2 H5_2 1.1200 . ?
B6_2 B7_2 1.764(4) . ?
B6_2 B11_2 1.766(4) . ?
B6_2 H6_2 1.1200 . ?
B7_2 B11_2 1.758(4) . ?
B7_2 B8_2 1.760(4) . ?
B7_2 B12_2 1.801(5) . ?
B7_2 H7_2 1.1200 . ?
B8_2 B9_2 1.770(5) . ?
B8_2 B3_2 1.776(4) . ?
B8_2 B12_2 1.784(5) . ?
B8_2 H8_2 1.1200 . ?
B9_2 B3_2 1.754(4) . ?
B9_2 B12_2 1.784(5) . ?
B9_2 B10_2 1.803(5) . ?
B9_2 H9_2 1.1200 . ?
B10_2 B12_2 1.759(5) . ?
B10_2 B11_2 1.797(5) . ?
B10_2 H10_2 1.1200 . ?
B11_2 B12_2 1.784(4) . ?
B11_2 H11_2 1.1200 . ?
B12_2 H12_2 1.1200 . ?
B3_2 H3_2 1.1200 . ?
O1_3 C2_3 1.470(3) . ?
O1_3 C5_3 1.471(3) . ?
C2_3 C3_3 1.504(3) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2AB_3 0.9900 . ?
C3_3 C4_3 1.480(4) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 C5_3 1.490(3) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5AB_3 0.9900 . ?
B1_4 O1_8 1.598(7) . ?
B1_4 C1_4 1.621(5) . ?
B1_4 C12_4 1.633(6) . ?
B1_4 C1_6 1.667(7) . ?
C1_4 C2_4 1.400(5) . ?
C1_4 C6_4 1.421(5) . ?
C2_4 C3_4 1.392(5) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.389(6) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.378(5) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.393(5) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.461(5) . ?
C7_4 C8_4 1.400(5) . ?
C7_4 C12_4 1.416(5) . ?
C8_4 C9_4 1.393(5) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.394(5) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.388(5) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.390(5) . ?
C11_4 H11_4 0.9500 . ?
B1_5 C1_5 1.60(2) . ?
B1_5 C12_5 1.60(2) . ?
B1_5 O1_8 1.66(3) . ?
B1_5 C1_6 1.67(3) . ?
C1_5 C2_5 1.365(18) . ?
C1_5 C6_5 1.374(18) . ?
C2_5 C3_5 1.433(16) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.408(17) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.365(19) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.427(18) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.411(17) . ?
C7_5 C12_5 1.400(18) . ?
C7_5 C8_5 1.418(17) . ?
C8_5 C9_5 1.293(19) . ?
C8_5 H8_5 0.9500 . ?
C9_5 C10_5 1.405(19) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.464(18) . ?
C10_5 H10_5 0.9500 . ?
C11_5 C12_5 1.341(17) . ?
C11_5 H11_5 0.9500 . ?
O1_8 C5_8 1.471(3) . ?
O1_8 C2_8 1.472(3) . ?
C2_8 C3_8 1.520(3) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2AB_8 0.9900 . ?
C3_8 C4_8 1.501(4) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3AB_8 0.9900 . ?
C4_8 C5_8 1.507(3) . ?
C4_8 H4A_8 0.9900 . ?
C4_8 H4AB_8 0.9900 . ?
C5_8 H5A_8 0.9900 . ?
C5_8 H5AB_8 0.9900 . ?
C1_6 B22_77 1.64(4) . ?
C1_6 C33_77 1.685(17) . ?
C1_6 B6_6 1.714(4) . ?
C1_6 B5_6 1.719(4) . ?
C1_6 B4_6 1.723(4) . ?
C1_6 C2_7 1.732(14) . ?
C1_6 B3_7 1.753(7) . ?
B4_6 C33_77 1.756(17) . ?
B4_6 B3_7 1.762(8) . ?
B4_6 B10_6 1.765(4) . ?
B4_6 B9_6 1.769(4) . ?
B4_6 B5_6 1.774(4) . ?
B4_6 H4_6 1.1200 . ?
B5_6 B6_6 1.777(5) . ?
B5_6 B11_6 1.782(4) . ?
B5_6 B10_6 1.792(4) . ?
B5_6 H5_6 1.1200 . ?
B6_6 C2_7 1.703(14) . ?
B6_6 B7_6 1.779(5) . ?
B6_6 B11_6 1.789(4) . ?
B6_6 B22_77 1.81(4) . ?
B6_6 H6_6 1.1200 . ?
B7_6 C2_7 1.689(15) . ?
B7_6 B8_6 1.753(6) . ?
B7_6 B12_6 1.769(5) . ?
B7_6 B22_77 1.80(4) . ?
B7_6 B11_6 1.799(6) . ?
B7_6 H7_6 1.1200 . ?
B8_6 C33_77 1.484(15) . ?
B8_6 B22_77 1.65(4) . ?
B8_6 B9_6 1.751(5) . ?
B8_6 C2_7 1.754(14) . ?
B8_6 B12_6 1.804(6) . ?
B8_6 B3_7 1.836(7) . ?
B8_6 H8_6 1.1200 . ?
B9_6 C33_77 1.632(17) . ?
B9_6 B10_6 1.778(5) . ?
B9_6 B12_6 1.783(6) . ?
B9_6 B3_7 1.815(8) . ?
B9_6 H9_6 1.1200 . ?
B10_6 B12_6 1.777(5) . ?
B10_6 B11_6 1.796(5) . ?
B10_6 H10_6 1.1200 . ?
B11_6 B12_6 1.762(6) . ?
B11_6 H11_6 1.1200 . ?
B12_6 H12_6 1.1200 . ?
C2_7 C3_7 1.535(13) . ?
C2_7 B3_7 1.822(13) . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
B3_7 H3_7 1.1200 . ?
B22_77 C33_77 1.32(4) . ?
B22_77 H22_77 1.17(2) . ?
C31_77 C33_77 1.535(16) . ?
C31_77 H31A_77 0.9800 . ?
C31_77 H31B_77 0.9800 . ?
C31_77 H31C_77 0.9800 . ?

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
O1_3 B1_1 C1_1 108.39(17) . . ?
O1_3 B1_1 C12_1 107.08(16) . . ?
C1_1 B1_1 C12_1 100.58(17) . . ?
O1_3 B1_1 C1_2 105.43(16) . . ?
C1_1 B1_1 C1_2 116.34(17) . . ?
C12_1 B1_1 C1_2 118.48(18) . . ?
C2_1 C1_1 C6_1 117.9(2) . . ?
C2_1 C1_1 B1_1 133.8(2) . . ?
C6_1 C1_1 B1_1 108.3(2) . . ?
C1_1 C2_1 C3_1 121.1(3) . . ?
C1_1 C2_1 H2_1 119.5 . . ?
C3_1 C2_1 H2_1 119.5 . . ?
C4_1 C3_1 C2_1 119.6(3) . . ?
C4_1 C3_1 H3_1 120.2 . . ?
C2_1 C3_1 H3_1 120.2 . . ?
C5_1 C4_1 C3_1 120.7(2) . . ?
C5_1 C4_1 H4_1 119.7 . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C4_1 C5_1 C6_1 119.7(3) . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C5_1 C6_1 C1_1 121.0(3) . . ?
C5_1 C6_1 C7_1 127.3(2) . . ?
C1_1 C6_1 C7_1 111.62(19) . . ?
C8_1 C7_1 C12_1 121.5(3) . . ?
C8_1 C7_1 C6_1 126.9(2) . . ?
C12_1 C7_1 C6_1 111.5(2) . . ?
C9_1 C8_1 C7_1 118.9(2) . . ?
C9_1 C8_1 H8_1 120.5 . . ?
C7_1 C8_1 H8_1 120.5 . . ?
C8_1 C9_1 C10_1 121.2(2) . . ?
C8_1 C9_1 H9_1 119.4 . . ?
C10_1 C9_1 H9_1 119.4 . . ?
C9_1 C10_1 C11_1 119.0(3) . . ?
C9_1 C10_1 H10_1 120.5 . . ?
C11_1 C10_1 H10_1 120.5 . . ?
C12_1 C11_1 C10_1 121.5(2) . . ?
C12_1 C11_1 H11_1 119.3 . . ?
C10_1 C11_1 H11_1 119.3 . . ?
C11_1 C12_1 C7_1 117.8(2) . . ?
C11_1 C12_1 B1_1 134.1(2) . . ?
C7_1 C12_1 B1_1 108.0(2) . . ?
B1_1 C1_2 C2_2 120.35(17) . . ?
B1_1 C1_2 B5_2 121.29(17) . . ?
C2_2 C1_2 B5_2 107.88(17) . . ?
B1_1 C1_2 B4_2 122.06(19) . . ?
C2_2 C1_2 B4_2 109.05(17) . . ?
B5_2 C1_2 B4_2 62.43(15) . . ?
B1_1 C1_2 B6_2 118.06(17) . . ?
C2_2 C1_2 B6_2 58.99(14) . . ?
B5_2 C1_2 B6_2 61.44(15) . . ?
B4_2 C1_2 B6_2 112.17(18) . . ?
B1_1 C1_2 B3_2 119.76(17) . . ?
C2_2 C1_2 B3_2 59.94(14) . . ?
B5_2 C1_2 B3_2 112.19(17) . . ?
B4_2 C1_2 B3_2 62.13(15) . . ?
B6_2 C1_2 B3_2 110.23(17) . . ?
C3_2 C2_2 B6_2 116.7(2) . . ?
C3_2 C2_2 C1_2 121.06(19) . . ?
B6_2 C2_2 C1_2 61.49(13) . . ?
C3_2 C2_2 B8_2 119.2(2) . . ?
B6_2 C2_2 B8_2 113.63(19) . . ?
C1_2 C2_2 B8_2 111.51(19) . . ?
C3_2 C2_2 B7_2 117.1(2) . . ?
B6_2 C2_2 B7_2 62.60(15) . . ?
C1_2 C2_2 B7_2 111.73(18) . . ?
B8_2 C2_2 B7_2 62.04(16) . . ?
C3_2 C2_2 B3_2 120.2(2) . . ?
B6_2 C2_2 B3_2 113.25(19) . . ?
C1_2 C2_2 B3_2 61.04(14) . . ?
B8_2 C2_2 B3_2 62.63(16) . . ?
B7_2 C2_2 B3_2 113.6(2) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 B4_2 B10_2 106.5(2) . . ?
C1_2 B4_2 B5_2 58.41(14) . . ?
B10_2 B4_2 B5_2 60.60(16) . . ?
C1_2 B4_2 B3_2 59.14(14) . . ?
B10_2 B4_2 B3_2 107.5(2) . . ?
B5_2 B4_2 B3_2 106.6(2) . . ?
C1_2 B4_2 B9_2 105.8(2) . . ?
B10_2 B4_2 B9_2 60.74(18) . . ?
B5_2 B4_2 B9_2 108.2(2) . . ?
B3_2 B4_2 B9_2 58.84(17) . . ?
C1_2 B4_2 H4_2 123.6 . . ?
B10_2 B4_2 H4_2 121.5 . . ?
B5_2 B4_2 H4_2 122.0 . . ?
B3_2 B4_2 H4_2 122.7 . . ?
B9_2 B4_2 H4_2 122.1 . . ?
C1_2 B5_2 B6_2 59.83(14) . . ?
C1_2 B5_2 B11_2 107.19(19) . . ?
B6_2 B5_2 B11_2 60.21(16) . . ?
C1_2 B5_2 B4_2 59.16(14) . . ?
B6_2 B5_2 B4_2 108.24(19) . . ?
B11_2 B5_2 B4_2 108.5(2) . . ?
C1_2 B5_2 B10_2 106.32(19) . . ?
B6_2 B5_2 B10_2 108.5(2) . . ?
B11_2 B5_2 B10_2 60.64(17) . . ?
B4_2 B5_2 B10_2 59.66(16) . . ?
C1_2 B5_2 H5_2 123.0 . . ?
B6_2 B5_2 H5_2 121.3 . . ?
B11_2 B5_2 H5_2 121.4 . . ?
B4_2 B5_2 H5_2 121.7 . . ?
B10_2 B5_2 H5_2 122.0 . . ?
C2_2 B6_2 C1_2 59.53(13) . . ?
C2_2 B6_2 B5_2 106.16(19) . . ?
C1_2 B6_2 B5_2 58.73(14) . . ?
C2_2 B6_2 B7_2 59.35(15) . . ?
C1_2 B6_2 B7_2 107.59(19) . . ?
B5_2 B6_2 B7_2 108.3(2) . . ?
C2_2 B6_2 B11_2 105.72(19) . . ?
C1_2 B6_2 B11_2 106.32(19) . . ?
B5_2 B6_2 B11_2 60.19(16) . . ?
B7_2 B6_2 B11_2 59.74(16) . . ?
C2_2 B6_2 H6_2 123.2 . . ?
C1_2 B6_2 H6_2 122.6 . . ?
B5_2 B6_2 H6_2 122.1 . . ?
B7_2 B6_2 H6_2 121.4 . . ?
B11_2 B6_2 H6_2 122.7 . . ?
C2_2 B7_2 B11_2 105.1(2) . . ?
C2_2 B7_2 B8_2 58.90(15) . . ?
B11_2 B7_2 B8_2 108.3(2) . . ?
C2_2 B7_2 B6_2 58.05(14) . . ?
B11_2 B7_2 B6_2 60.21(16) . . ?
B8_2 B7_2 B6_2 107.3(2) . . ?
C2_2 B7_2 B12_2 105.1(2) . . ?
B11_2 B7_2 B12_2 60.15(18) . . ?
B8_2 B7_2 B12_2 60.12(18) . . ?
B6_2 B7_2 B12_2 107.8(2) . . ?
C2_2 B7_2 H7_2 124.6 . . ?
B11_2 B7_2 H7_2 121.9 . . ?
B8_2 B7_2 H7_2 121.5 . . ?
B6_2 B7_2 H7_2 122.0 . . ?
B12_2 B7_2 H7_2 122.2 . . ?
C2_2 B8_2 B7_2 59.06(15) . . ?
C2_2 B8_2 B9_2 105.4(2) . . ?
B7_2 B8_2 B9_2 109.3(2) . . ?
C2_2 B8_2 B3_2 58.82(15) . . ?
B7_2 B8_2 B3_2 108.07(19) . . ?
B9_2 B8_2 B3_2 59.30(17) . . ?
C2_2 B8_2 B12_2 105.97(19) . . ?
B7_2 B8_2 B12_2 61.09(18) . . ?
B9_2 B8_2 B12_2 60.2(2) . . ?
B3_2 B8_2 B12_2 107.4(2) . . ?
C2_2 B8_2 H8_2 124.1 . . ?
B7_2 B8_2 H8_2 120.7 . . ?
B9_2 B8_2 H8_2 122.0 . . ?
B3_2 B8_2 H8_2 122.2 . . ?
B12_2 B8_2 H8_2 121.9 . . ?
B3_2 B9_2 B8_2 60.53(18) . . ?
B3_2 B9_2 B12_2 108.4(2) . . ?
B8_2 B9_2 B12_2 60.28(19) . . ?
B3_2 B9_2 B4_2 60.34(16) . . ?
B8_2 B9_2 B4_2 108.20(19) . . ?
B12_2 B9_2 B4_2 106.9(2) . . ?
B3_2 B9_2 B10_2 107.47(19) . . ?
B8_2 B9_2 B10_2 107.0(2) . . ?
B12_2 B9_2 B10_2 58.73(19) . . ?
B4_2 B9_2 B10_2 59.27(17) . . ?
B3_2 B9_2 H9_2 121.2 . . ?
B8_2 B9_2 H9_2 121.5 . . ?
B12_2 B9_2 H9_2 122.1 . . ?
B4_2 B9_2 H9_2 122.0 . . ?
B10_2 B9_2 H9_2 122.9 . . ?
B12_2 B10_2 B4_2 108.5(2) . . ?
B12_2 B10_2 B5_2 107.5(2) . . ?
B4_2 B10_2 B5_2 59.74(15) . . ?
B12_2 B10_2 B11_2 60.22(18) . . ?
B4_2 B10_2 B11_2 107.18(19) . . ?
B5_2 B10_2 B11_2 58.93(16) . . ?
B12_2 B10_2 B9_2 60.08(19) . . ?
B4_2 B10_2 B9_2 59.98(17) . . ?
B5_2 B10_2 B9_2 106.97(19) . . ?
B11_2 B10_2 B9_2 107.2(2) . . ?
B12_2 B10_2 H10_2 121.3 . . ?
B4_2 B10_2 H10_2 121.6 . . ?
B5_2 B10_2 H10_2 122.6 . . ?
B11_2 B10_2 H10_2 122.4 . . ?
B9_2 B10_2 H10_2 122.2 . . ?
B7_2 B11_2 B5_2 108.08(19) . . ?
B7_2 B11_2 B6_2 60.05(16) . . ?
B5_2 B11_2 B6_2 59.60(15) . . ?
B7_2 B11_2 B12_2 61.12(18) . . ?
B5_2 B11_2 B12_2 107.6(2) . . ?
B6_2 B11_2 B12_2 108.4(2) . . ?
B7_2 B11_2 B10_2 108.1(2) . . ?
B5_2 B11_2 B10_2 60.43(16) . . ?
B6_2 B11_2 B10_2 107.84(19) . . ?
B12_2 B11_2 B10_2 58.83(19) . . ?
B7_2 B11_2 H11_2 121.2 . . ?
B5_2 B11_2 H11_2 121.8 . . ?
B6_2 B11_2 H11_2 121.8 . . ?
B12_2 B11_2 H11_2 121.7 . . ?
B10_2 B11_2 H11_2 122.0 . . ?
B10_2 B12_2 B9_2 61.2(2) . . ?
B10_2 B12_2 B11_2 60.95(18) . . ?
B9_2 B12_2 B11_2 108.7(2) . . ?
B10_2 B12_2 B8_2 108.3(2) . . ?
B9_2 B12_2 B8_2 59.47(19) . . ?
B11_2 B12_2 B8_2 106.13(19) . . ?
B10_2 B12_2 B7_2 107.9(2) . . ?
B9_2 B12_2 B7_2 106.9(2) . . ?
B11_2 B12_2 B7_2 58.72(17) . . ?
B8_2 B12_2 B7_2 58.79(17) . . ?
B10_2 B12_2 H12_2 120.6 . . ?
B9_2 B12_2 H12_2 121.4 . . ?
B11_2 B12_2 H12_2 122.1 . . ?
B8_2 B12_2 H12_2 122.8 . . ?
B7_2 B12_2 H12_2 123.0 . . ?
C2_2 B3_2 C1_2 59.02(13) . . ?
C2_2 B3_2 B9_2 105.9(2) . . ?
C1_2 B3_2 B9_2 107.0(2) . . ?
C2_2 B3_2 B8_2 58.55(15) . . ?
C1_2 B3_2 B8_2 106.63(18) . . ?
B9_2 B3_2 B8_2 60.17(18) . . ?
C2_2 B3_2 B4_2 105.65(19) . . ?
C1_2 B3_2 B4_2 58.73(14) . . ?
B9_2 B3_2 B4_2 60.81(18) . . ?
B8_2 B3_2 B4_2 108.3(2) . . ?
C2_2 B3_2 H3_2 123.8 . . ?
C1_2 B3_2 H3_2 122.8 . . ?
B9_2 B3_2 H3_2 121.9 . . ?
B8_2 B3_2 H3_2 121.9 . . ?
B4_2 B3_2 H3_2 122.0 . . ?
C2_3 O1_3 C5_3 110.72(16) . . ?
C2_3 O1_3 B1_1 123.39(15) . . ?
C5_3 O1_3 B1_1 125.80(16) . . ?
O1_3 C2_3 C3_3 103.88(18) . . ?
O1_3 C2_3 H2A_3 111.0 . . ?
C3_3 C2_3 H2A_3 111.0 . . ?
O1_3 C2_3 H2AB_3 111.0 . . ?
C3_3 C2_3 H2AB_3 111.0 . . ?
H2A_3 C2_3 H2AB_3 109.0 . . ?
C4_3 C3_3 C2_3 105.9(2) . . ?
C4_3 C3_3 H3A_3 110.6 . . ?
C2_3 C3_3 H3A_3 110.6 . . ?
C4_3 C3_3 H3AB_3 110.6 . . ?
C2_3 C3_3 H3AB_3 110.6 . . ?
H3A_3 C3_3 H3AB_3 108.7 . . ?
C3_3 C4_3 C5_3 105.4(2) . . ?
C3_3 C4_3 H4A_3 110.7 . . ?
C5_3 C4_3 H4A_3 110.7 . . ?
C3_3 C4_3 H4AB_3 110.7 . . ?
C5_3 C4_3 H4AB_3 110.7 . . ?
H4A_3 C4_3 H4AB_3 108.8 . . ?
O1_3 C5_3 C4_3 104.63(19) . . ?
O1_3 C5_3 H5A_3 110.8 . . ?
C4_3 C5_3 H5A_3 110.8 . . ?
O1_3 C5_3 H5AB_3 110.8 . . ?
C4_3 C5_3 H5AB_3 110.8 . . ?
H5A_3 C5_3 H5AB_3 108.9 . . ?
O1_8 B1_4 C1_4 106.7(4) . . ?
O1_8 B1_4 C12_4 109.4(4) . . ?
C1_4 B1_4 C12_4 100.0(4) . . ?
O1_8 B1_4 C1_6 105.6(4) . . ?
C1_4 B1_4 C1_6 114.8(3) . . ?
C12_4 B1_4 C1_6 119.7(4) . . ?
C2_4 C1_4 C6_4 116.8(3) . . ?
C2_4 C1_4 B1_4 134.3(4) . . ?
C6_4 C1_4 B1_4 108.9(3) . . ?
C3_4 C2_4 C1_4 121.8(4) . . ?
C3_4 C2_4 H2_4 119.1 . . ?
C1_4 C2_4 H2_4 119.1 . . ?
C4_4 C3_4 C2_4 119.8(4) . . ?
C4_4 C3_4 H3_4 120.1 . . ?
C2_4 C3_4 H3_4 120.1 . . ?
C5_4 C4_4 C3_4 120.3(3) . . ?
C5_4 C4_4 H4_4 119.8 . . ?
C3_4 C4_4 H4_4 119.8 . . ?
C4_4 C5_4 C6_4 120.0(4) . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 121.3(4) . . ?
C5_4 C6_4 C7_4 127.7(3) . . ?
C1_4 C6_4 C7_4 111.0(3) . . ?
C8_4 C7_4 C12_4 122.0(4) . . ?
C8_4 C7_4 C6_4 126.3(3) . . ?
C12_4 C7_4 C6_4 111.7(3) . . ?
C9_4 C8_4 C7_4 118.4(3) . . ?
C9_4 C8_4 H8_4 120.8 . . ?
C7_4 C8_4 H8_4 120.8 . . ?
C8_4 C9_4 C10_4 120.4(3) . . ?
C8_4 C9_4 H9_4 119.8 . . ?
C10_4 C9_4 H9_4 119.8 . . ?
C11_4 C10_4 C9_4 120.3(3) . . ?
C11_4 C10_4 H10_4 119.8 . . ?
C9_4 C10_4 H10_4 119.8 . . ?
C10_4 C11_4 C12_4 121.3(3) . . ?
C10_4 C11_4 H11_4 119.4 . . ?
C12_4 C11_4 H11_4 119.4 . . ?
C11_4 C12_4 C7_4 117.5(3) . . ?
C11_4 C12_4 B1_4 134.1(3) . . ?
C7_4 C12_4 B1_4 108.3(3) . . ?
C1_5 B1_5 C12_5 103.0(15) . . ?
C1_5 B1_5 O1_8 113.0(15) . . ?
C12_5 B1_5 O1_8 103.8(13) . . ?
C1_5 B1_5 C1_6 121.1(14) . . ?
C12_5 B1_5 C1_6 112.3(14) . . ?
O1_8 B1_5 C1_6 102.5(13) . . ?
C2_5 C1_5 C6_5 121.9(13) . . ?
C2_5 C1_5 B1_5 132.7(14) . . ?
C6_5 C1_5 B1_5 105.3(13) . . ?
C1_5 C2_5 C3_5 120.4(12) . . ?
C1_5 C2_5 H2_5 119.8 . . ?
C3_5 C2_5 H2_5 119.8 . . ?
C4_5 C3_5 C2_5 116.2(12) . . ?
C4_5 C3_5 H3_5 121.9 . . ?
C2_5 C3_5 H3_5 121.9 . . ?
C5_5 C4_5 C3_5 124.0(12) . . ?
C5_5 C4_5 H4_5 118.0 . . ?
C3_5 C4_5 H4_5 118.0 . . ?
C4_5 C5_5 C6_5 117.7(11) . . ?
C4_5 C5_5 H5_5 121.2 . . ?
C6_5 C5_5 H5_5 121.2 . . ?
C1_5 C6_5 C7_5 114.3(11) . . ?
C1_5 C6_5 C5_5 119.9(13) . . ?
C7_5 C6_5 C5_5 125.9(12) . . ?
C12_5 C7_5 C6_5 112.0(11) . . ?
C12_5 C7_5 C8_5 116.9(14) . . ?
C6_5 C7_5 C8_5 131.1(11) . . ?
C9_5 C8_5 C7_5 121.9(13) . . ?
C9_5 C8_5 H8_5 119.1 . . ?
C7_5 C8_5 H8_5 119.1 . . ?
C8_5 C9_5 C10_5 124.8(13) . . ?
C8_5 C9_5 H9_5 117.6 . . ?
C10_5 C9_5 H9_5 117.6 . . ?
C9_5 C10_5 C11_5 113.0(13) . . ?
C9_5 C10_5 H10_5 123.5 . . ?
C11_5 C10_5 H10_5 123.5 . . ?
C12_5 C11_5 C10_5 122.5(13) . . ?
C12_5 C11_5 H11_5 118.8 . . ?
C10_5 C11_5 H11_5 118.8 . . ?
C11_5 C12_5 C7_5 120.9(13) . . ?
C11_5 C12_5 B1_5 133.7(13) . . ?
C7_5 C12_5 B1_5 105.4(13) . . ?
C5_8 O1_8 C2_8 110.74(16) . . ?
C5_8 O1_8 B1_4 126.3(2) . . ?
C2_8 O1_8 B1_4 122.9(2) . . ?
C5_8 O1_8 B1_5 114.6(7) . . ?
C2_8 O1_8 B1_5 134.5(7) . . ?
O1_8 C2_8 C3_8 103.87(18) . . ?
O1_8 C2_8 H2A_8 111.0 . . ?
C3_8 C2_8 H2A_8 111.0 . . ?
O1_8 C2_8 H2AB_8 111.0 . . ?
C3_8 C2_8 H2AB_8 111.0 . . ?
H2A_8 C2_8 H2AB_8 109.0 . . ?
C4_8 C3_8 C2_8 104.00(19) . . ?
C4_8 C3_8 H3A_8 111.0 . . ?
C2_8 C3_8 H3A_8 111.0 . . ?
C4_8 C3_8 H3AB_8 111.0 . . ?
C2_8 C3_8 H3AB_8 111.0 . . ?
H3A_8 C3_8 H3AB_8 109.0 . . ?
C3_8 C4_8 C5_8 104.1(2) . . ?
C3_8 C4_8 H4A_8 110.9 . . ?
C5_8 C4_8 H4A_8 110.9 . . ?
C3_8 C4_8 H4AB_8 110.9 . . ?
C5_8 C4_8 H4AB_8 110.9 . . ?
H4A_8 C4_8 H4AB_8 109.0 . . ?
O1_8 C5_8 C4_8 104.03(18) . . ?
O1_8 C5_8 H5A_8 111.0 . . ?
C4_8 C5_8 H5A_8 111.0 . . ?
O1_8 C5_8 H5AB_8 110.9 . . ?
C4_8 C5_8 H5AB_8 110.9 . . ?
H5A_8 C5_8 H5AB_8 109.0 . . ?
B22_77 C1_6 B1_5 122.8(18) . . ?
B22_77 C1_6 C33_77 46.6(14) . . ?
B1_5 C1_6 C33_77 121.9(9) . . ?
B22_77 C1_6 B6_6 65.4(13) . . ?
B1_4 C1_6 B6_6 117.8(2) . . ?
B1_5 C1_6 B6_6 129.3(7) . . ?
C33_77 C1_6 B6_6 99.5(5) . . ?
B22_77 C1_6 B5_6 112.0(15) . . ?
B1_4 C1_6 B5_6 122.0(3) . . ?
B1_5 C1_6 B5_6 123.4(9) . . ?
C33_77 C1_6 B5_6 105.1(5) . . ?
B6_6 C1_6 B5_6 62.33(17) . . ?
B22_77 C1_6 B4_6 104.3(13) . . ?
B1_4 C1_6 B4_6 123.5(2) . . ?
B1_5 C1_6 B4_6 112.9(7) . . ?
C33_77 C1_6 B4_6 62.0(6) . . ?
B6_6 C1_6 B4_6 111.92(18) . . ?
B5_6 C1_6 B4_6 62.05(16) . . ?
B1_4 C1_6 C2_7 117.8(5) . . ?
B6_6 C1_6 C2_7 59.2(4) . . ?
B5_6 C1_6 C2_7 109.7(5) . . ?
B4_6 C1_6 C2_7 109.6(4) . . ?
B1_4 C1_6 B3_7 116.7(3) . . ?
B6_6 C1_6 B3_7 113.3(3) . . ?
B5_6 C1_6 B3_7 113.4(3) . . ?
B4_6 C1_6 B3_7 60.9(3) . . ?
C2_7 C1_6 B3_7 63.1(5) . . ?
C1_6 B4_6 C33_77 57.9(6) . . ?
C1_6 B4_6 B3_7 60.4(3) . . ?
C1_6 B4_6 B10_6 107.2(2) . . ?
C33_77 B4_6 B10_6 98.7(5) . . ?
B3_7 B4_6 B10_6 111.7(3) . . ?
C1_6 B4_6 B9_6 107.1(2) . . ?
C33_77 B4_6 B9_6 55.2(5) . . ?
B3_7 B4_6 B9_6 61.9(3) . . ?
B10_6 B4_6 B9_6 60.43(19) . . ?
C1_6 B4_6 B5_6 58.87(15) . . ?
C33_77 B4_6 B5_6 99.9(5) . . ?
B3_7 B4_6 B5_6 110.3(3) . . ?
B10_6 B4_6 B5_6 60.85(18) . . ?
B9_6 B4_6 B5_6 108.8(2) . . ?
C1_6 B4_6 H4_6 123.4 . . ?
B3_7 B4_6 H4_6 118.9 . . ?
B10_6 B4_6 H4_6 120.6 . . ?
B9_6 B4_6 H4_6 121.5 . . ?
B5_6 B4_6 H4_6 121.1 . . ?
C1_6 B5_6 B4_6 59.08(15) . . ?
C1_6 B5_6 B6_6 58.69(15) . . ?
B4_6 B5_6 B6_6 106.7(2) . . ?
C1_6 B5_6 B11_6 106.4(2) . . ?
B4_6 B5_6 B11_6 107.3(2) . . ?
B6_6 B5_6 B11_6 60.33(18) . . ?
C1_6 B5_6 B10_6 106.2(2) . . ?
B4_6 B5_6 B10_6 59.32(18) . . ?
B6_6 B5_6 B10_6 108.0(2) . . ?
B11_6 B5_6 B10_6 60.32(18) . . ?
C1_6 B5_6 H5_6 123.4 . . ?
B4_6 B5_6 H5_6 122.6 . . ?
B6_6 B5_6 H5_6 122.0 . . ?
B11_6 B5_6 H5_6 121.8 . . ?
B10_6 B5_6 H5_6 122.0 . . ?
C2_7 B6_6 C1_6 60.9(4) . . ?
C2_7 B6_6 B5_6 108.3(4) . . ?
C1_6 B6_6 B5_6 58.98(16) . . ?
C2_7 B6_6 B7_6 58.0(5) . . ?
C1_6 B6_6 B7_6 106.3(2) . . ?
B5_6 B6_6 B7_6 108.1(2) . . ?
C2_7 B6_6 B11_6 107.1(5) . . ?
C1_6 B6_6 B11_6 106.4(2) . . ?
B5_6 B6_6 B11_6 59.99(18) . . ?
B7_6 B6_6 B11_6 60.6(2) . . ?
C1_6 B6_6 B22_77 55.3(13) . . ?
B5_6 B6_6 B22_77 101.7(11) . . ?
B7_6 B6_6 B22_77 60.0(15) . . ?
B11_6 B6_6 B22_77 104.5(14) . . ?
C2_7 B6_6 H6_6 121.9 . . ?
C1_6 B6_6 H6_6 122.7 . . ?
B5_6 B6_6 H6_6 121.5 . . ?
B7_6 B6_6 H6_6 122.5 . . ?
B11_6 B6_6 H6_6 122.1 . . ?
C2_7 B7_6 B8_6 61.2(4) . . ?
C2_7 B7_6 B12_6 109.5(4) . . ?
B8_6 B7_6 B12_6 61.6(2) . . ?
C2_7 B7_6 B6_6 58.8(5) . . ?
B8_6 B7_6 B6_6 108.5(2) . . ?
B12_6 B7_6 B6_6 107.8(2) . . ?
B8_6 B7_6 B22_77 55.6(12) . . ?
B12_6 B7_6 B22_77 102.7(11) . . ?
B6_6 B7_6 B22_77 60.9(14) . . ?
C2_7 B7_6 B11_6 107.2(5) . . ?
B8_6 B7_6 B11_6 108.8(3) . . ?
B12_6 B7_6 B11_6 59.2(2) . . ?
B6_6 B7_6 B11_6 59.98(19) . . ?
B22_77 B7_6 B11_6 104.8(13) . . ?
C2_7 B7_6 H7_6 121.6 . . ?
B8_6 B7_6 H7_6 120.3 . . ?
B12_6 B7_6 H7_6 121.1 . . ?
B6_6 B7_6 H7_6 122.3 . . ?
B11_6 B7_6 H7_6 122.2 . . ?
C33_77 B8_6 B22_77 49.2(16) . . ?
C33_77 B8_6 B9_6 59.9(7) . . ?
B22_77 B8_6 B9_6 102.4(13) . . ?
C33_77 B8_6 B7_6 100.3(7) . . ?
B22_77 B8_6 B7_6 63.5(13) . . ?
B9_6 B8_6 B7_6 108.0(3) . . ?
B9_6 B8_6 C2_7 107.4(4) . . ?
B7_6 B8_6 C2_7 57.6(4) . . ?
C33_77 B8_6 B12_6 102.7(7) . . ?
B22_77 B8_6 B12_6 107.2(14) . . ?
B9_6 B8_6 B12_6 60.2(2) . . ?
B7_6 B8_6 B12_6 59.6(2) . . ?
C2_7 B8_6 B12_6 105.0(5) . . ?
B9_6 B8_6 B3_7 60.8(3) . . ?
B7_6 B8_6 B3_7 108.3(3) . . ?
C2_7 B8_6 B3_7 61.0(5) . . ?
B12_6 B8_6 B3_7 108.8(3) . . ?
B9_6 B8_6 H8_6 121.3 . . ?
B7_6 B8_6 H8_6 122.4 . . ?
C2_7 B8_6 H8_6 123.5 . . ?
B12_6 B8_6 H8_6 122.4 . . ?
B3_7 B8_6 H8_6 120.3 . . ?
C33_77 B9_6 B8_6 51.9(6) . . ?
C33_77 B9_6 B4_6 62.0(6) . . ?
B8_6 B9_6 B4_6 108.0(2) . . ?
C33_77 B9_6 B10_6 103.0(6) . . ?
B8_6 B9_6 B10_6 109.4(3) . . ?
B4_6 B9_6 B10_6 59.68(17) . . ?
C33_77 B9_6 B12_6 97.8(5) . . ?
B8_6 B9_6 B12_6 61.4(2) . . ?
B4_6 B9_6 B12_6 107.3(3) . . ?
B10_6 B9_6 B12_6 59.8(2) . . ?
B8_6 B9_6 B3_7 61.9(3) . . ?
B4_6 B9_6 B3_7 58.9(3) . . ?
B10_6 B9_6 B3_7 108.6(3) . . ?
B12_6 B9_6 B3_7 110.7(3) . . ?
B8_6 B9_6 H9_6 120.3 . . ?
B4_6 B9_6 H9_6 123.1 . . ?
B10_6 B9_6 H9_6 121.5 . . ?
B12_6 B9_6 H9_6 120.9 . . ?
B3_7 B9_6 H9_6 120.5 . . ?
B4_6 B10_6 B12_6 107.8(2) . . ?
B4_6 B10_6 B9_6 59.89(19) . . ?
B12_6 B10_6 B9_6 60.2(2) . . ?
B4_6 B10_6 B5_6 59.84(16) . . ?
B12_6 B10_6 B5_6 107.2(2) . . ?
B9_6 B10_6 B5_6 107.6(2) . . ?
B4_6 B10_6 B11_6 107.1(2) . . ?
B12_6 B10_6 B11_6 59.1(2) . . ?
B9_6 B10_6 B11_6 107.1(2) . . ?
B5_6 B10_6 B11_6 59.57(18) . . ?
B4_6 B10_6 H10_6 121.9 . . ?
B12_6 B10_6 H10_6 122.0 . . ?
B9_6 B10_6 H10_6 121.8 . . ?
B5_6 B10_6 H10_6 122.1 . . ?
B11_6 B10_6 H10_6 122.6 . . ?
B12_6 B11_6 B5_6 108.2(2) . . ?
B12_6 B11_6 B6_6 107.6(3) . . ?
B5_6 B11_6 B6_6 59.68(17) . . ?
B12_6 B11_6 B10_6 59.9(2) . . ?
B5_6 B11_6 B10_6 60.11(18) . . ?
B6_6 B11_6 B10_6 107.3(2) . . ?
B12_6 B11_6 B7_6 59.6(2) . . ?
B5_6 B11_6 B7_6 107.0(2) . . ?
B6_6 B11_6 B7_6 59.45(19) . . ?
B10_6 B11_6 B7_6 106.7(3) . . ?
B12_6 B11_6 H11_6 121.6 . . ?
B5_6 B11_6 H11_6 121.8 . . ?
B6_6 B11_6 H11_6 122.1 . . ?
B10_6 B11_6 H11_6 122.2 . . ?
B7_6 B11_6 H11_6 122.7 . . ?
B11_6 B12_6 B7_6 61.2(2) . . ?
B11_6 B12_6 B10_6 61.0(2) . . ?
B7_6 B12_6 B10_6 108.8(2) . . ?
B11_6 B12_6 B9_6 108.3(2) . . ?
B7_6 B12_6 B9_6 105.9(2) . . ?
B10_6 B12_6 B9_6 59.9(2) . . ?
B11_6 B12_6 B8_6 108.2(2) . . ?
B7_6 B12_6 B8_6 58.8(2) . . ?
B10_6 B12_6 B8_6 107.1(2) . . ?
B9_6 B12_6 B8_6 58.4(2) . . ?
B11_6 B12_6 H12_6 120.5 . . ?
B7_6 B12_6 H12_6 122.1 . . ?
B10_6 B12_6 H12_6 121.2 . . ?
B9_6 B12_6 H12_6 122.9 . . ?
B8_6 B12_6 H12_6 122.9 . . ?
C3_7 C2_7 B7_6 123.6(8) . . ?
C3_7 C2_7 B6_6 126.2(7) . . ?
B7_6 C2_7 B6_6 63.3(5) . . ?
C3_7 C2_7 C1_6 122.2(9) . . ?
B7_6 C2_7 C1_6 109.6(7) . . ?
B6_6 C2_7 C1_6 59.9(5) . . ?
C3_7 C2_7 B8_6 115.9(9) . . ?
B7_6 C2_7 B8_6 61.2(5) . . ?
B6_6 C2_7 B8_6 112.0(8) . . ?
C1_6 C2_7 B8_6 107.8(5) . . ?
C3_7 C2_7 B3_7 112.7(8) . . ?
B7_6 C2_7 B3_7 111.9(7) . . ?
B6_6 C2_7 B3_7 110.4(7) . . ?
C1_6 C2_7 B3_7 59.0(4) . . ?
B8_6 C2_7 B3_7 61.7(4) . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C1_6 B3_7 B4_6 58.7(3) . . ?
C1_6 B3_7 B9_6 103.9(4) . . ?
B4_6 B3_7 B9_6 59.2(3) . . ?
C1_6 B3_7 C2_7 57.9(5) . . ?
B4_6 B3_7 C2_7 103.9(6) . . ?
B9_6 B3_7 C2_7 101.9(6) . . ?
C1_6 B3_7 B8_6 103.4(3) . . ?
B4_6 B3_7 B8_6 104.6(4) . . ?
B9_6 B3_7 B8_6 57.3(2) . . ?
C2_7 B3_7 B8_6 57.3(6) . . ?
C1_6 B3_7 H3_7 124.1 . . ?
B4_6 B3_7 H3_7 123.1 . . ?
B9_6 B3_7 H3_7 124.7 . . ?
C2_7 B3_7 H3_7 125.2 . . ?
B8_6 B3_7 H3_7 124.5 . . ?
C33_77 B22_77 C1_6 69(2) . . ?
C33_77 B22_77 B8_6 58.6(18) . . ?
C1_6 B22_77 B8_6 118(2) . . ?
C33_77 B22_77 B7_6 105(3) . . ?
C1_6 B22_77 B7_6 109(2) . . ?
B8_6 B22_77 B7_6 60.9(16) . . ?
C33_77 B22_77 B6_6 111(3) . . ?
C1_6 B22_77 B6_6 59.3(14) . . ?
B8_6 B22_77 B6_6 111(2) . . ?
B7_6 B22_77 B6_6 59.1(12) . . ?
C33_77 B22_77 H22_77 127(5) . . ?
C1_6 B22_77 H22_77 121(5) . . ?
B8_6 B22_77 H22_77 116(5) . . ?
B7_6 B22_77 H22_77 116(5) . . ?
B6_6 B22_77 H22_77 117(5) . . ?
C33_77 C31_77 H31A_77 109.5 . . ?
C33_77 C31_77 H31B_77 109.5 . . ?
H31A_77 C31_77 H31B_77 109.5 . . ?
C33_77 C31_77 H31C_77 109.5 . . ?
H31A_77 C31_77 H31C_77 109.5 . . ?
H31B_77 C31_77 H31C_77 109.5 . . ?
B22_77 C33_77 B8_6 72(2) . . ?
B22_77 C33_77 C31_77 112(2) . . ?
B8_6 C33_77 C31_77 110.7(11) . . ?
B22_77 C33_77 B9_6 128(2) . . ?
B8_6 C33_77 B9_6 68.2(7) . . ?
C31_77 C33_77 B9_6 112.1(11) . . ?
B22_77 C33_77 C1_6 65(2) . . ?
B8_6 C33_77 C1_6 125.4(10) . . ?
C31_77 C33_77 C1_6 115.6(10) . . ?
B9_6 C33_77 C1_6 115.8(10) . . ?
B22_77 C33_77 B4_6 119(2) . . ?
B8_6 C33_77 B4_6 122.7(10) . . ?
C31_77 C33_77 B4_6 113.8(10) . . ?
B9_6 C33_77 B4_6 62.8(6) . . ?
C1_6 C33_77 B4_6 60.1(6) . . ?

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_3 B1_1 C1_1 C2_1 -67.5(3) . . . . ?
C12_1 B1_1 C1_1 C2_1 -179.7(2) . . . . ?
C1_2 B1_1 C1_1 C2_1 51.0(3) . . . . ?
O1_3 B1_1 C1_1 C6_1 111.94(19) . . . . ?
C12_1 B1_1 C1_1 C6_1 -0.2(2) . . . . ?
C1_2 B1_1 C1_1 C6_1 -129.53(19) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.1(3) . . . . ?
B1_1 C1_1 C2_1 C3_1 179.3(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.2(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.3(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.2(4) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.1(4) . . . . ?
C4_1 C5_1 C6_1 C7_1 -179.1(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.1(3) . . . . ?
B1_1 C1_1 C6_1 C5_1 -179.5(2) . . . . ?
C2_1 C1_1 C6_1 C7_1 179.17(19) . . . . ?
B1_1 C1_1 C6_1 C7_1 -0.4(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.7(4) . . . . ?
C1_1 C6_1 C7_1 C8_1 -178.4(2) . . . . ?
C5_1 C6_1 C7_1 C12_1 180.0(2) . . . . ?
C1_1 C6_1 C7_1 C12_1 0.9(3) . . . . ?
C12_1 C7_1 C8_1 C9_1 0.4(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 179.7(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 -1.0(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.7(4) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.1(4) . . . . ?
C10_1 C11_1 C12_1 C7_1 -0.6(3) . . . . ?
C10_1 C11_1 C12_1 B1_1 -177.9(2) . . . . ?
C8_1 C7_1 C12_1 C11_1 0.4(3) . . . . ?
C6_1 C7_1 C12_1 C11_1 -178.98(19) . . . . ?
C8_1 C7_1 C12_1 B1_1 178.3(2) . . . . ?
C6_1 C7_1 C12_1 B1_1 -1.0(2) . . . . ?
O1_3 B1_1 C12_1 C11_1 65.1(3) . . . . ?
C1_1 B1_1 C12_1 C11_1 178.2(2) . . . . ?
C1_2 B1_1 C12_1 C11_1 -53.9(3) . . . . ?
O1_3 B1_1 C12_1 C7_1 -112.40(18) . . . . ?
C1_1 B1_1 C12_1 C7_1 0.7(2) . . . . ?
C1_2 B1_1 C12_1 C7_1 128.7(2) . . . . ?
O1_3 B1_1 C1_2 C2_2 -151.89(17) . . . . ?
C1_1 B1_1 C1_2 C2_2 88.0(2) . . . . ?
C12_1 B1_1 C1_2 C2_2 -32.1(3) . . . . ?
O1_3 B1_1 C1_2 B5_2 67.5(2) . . . . ?
C1_1 B1_1 C1_2 B5_2 -52.6(3) . . . . ?
C12_1 B1_1 C1_2 B5_2 -172.70(19) . . . . ?
O1_3 B1_1 C1_2 B4_2 -7.5(2) . . . . ?
C1_1 B1_1 C1_2 B4_2 -127.6(2) . . . . ?
C12_1 B1_1 C1_2 B4_2 112.3(2) . . . . ?
O1_3 B1_1 C1_2 B6_2 139.48(18) . . . . ?
C1_1 B1_1 C1_2 B6_2 19.4(3) . . . . ?
C12_1 B1_1 C1_2 B6_2 -100.8(2) . . . . ?
O1_3 B1_1 C1_2 B3_2 -81.4(2) . . . . ?
C1_1 B1_1 C1_2 B3_2 158.5(2) . . . . ?
C12_1 B1_1 C1_2 B3_2 38.4(3) . . . . ?
B1_1 C1_2 C2_2 C3_2 -0.8(3) . . . . ?
B5_2 C1_2 C2_2 C3_2 144.4(2) . . . . ?
B4_2 C1_2 C2_2 C3_2 -149.3(2) . . . . ?
B6_2 C1_2 C2_2 C3_2 105.7(2) . . . . ?
B3_2 C1_2 C2_2 C3_2 -109.8(2) . . . . ?
B1_1 C1_2 C2_2 B6_2 -106.5(2) . . . . ?
B5_2 C1_2 C2_2 B6_2 38.73(17) . . . . ?
B4_2 C1_2 C2_2 B6_2 104.96(19) . . . . ?
B3_2 C1_2 C2_2 B6_2 144.50(19) . . . . ?
B1_1 C1_2 C2_2 B8_2 147.46(19) . . . . ?
B5_2 C1_2 C2_2 B8_2 -67.3(2) . . . . ?
B4_2 C1_2 C2_2 B8_2 -1.1(2) . . . . ?
B6_2 C1_2 C2_2 B8_2 -106.0(2) . . . . ?
B3_2 C1_2 C2_2 B8_2 38.46(19) . . . . ?
B1_1 C1_2 C2_2 B7_2 -145.2(2) . . . . ?
B5_2 C1_2 C2_2 B7_2 0.0(2) . . . . ?
B4_2 C1_2 C2_2 B7_2 66.3(2) . . . . ?
B6_2 C1_2 C2_2 B7_2 -38.70(19) . . . . ?
B3_2 C1_2 C2_2 B7_2 105.8(2) . . . . ?
B1_1 C1_2 C2_2 B3_2 109.0(2) . . . . ?
B5_2 C1_2 C2_2 B3_2 -105.77(19) . . . . ?
B4_2 C1_2 C2_2 B3_2 -39.54(18) . . . . ?
B6_2 C1_2 C2_2 B3_2 -144.50(19) . . . . ?
B1_1 C1_2 B4_2 B10_2 149.8(2) . . . . ?
C2_2 C1_2 B4_2 B10_2 -62.3(2) . . . . ?
B5_2 C1_2 B4_2 B10_2 38.48(19) . . . . ?
B6_2 C1_2 B4_2 B10_2 1.1(3) . . . . ?
B3_2 C1_2 B4_2 B10_2 -100.8(2) . . . . ?
B1_1 C1_2 B4_2 B5_2 111.4(2) . . . . ?
C2_2 C1_2 B4_2 B5_2 -100.73(18) . . . . ?
B6_2 C1_2 B4_2 B5_2 -37.34(18) . . . . ?
B3_2 C1_2 B4_2 B5_2 -139.3(2) . . . . ?
B1_1 C1_2 B4_2 B3_2 -109.3(2) . . . . ?
C2_2 C1_2 B4_2 B3_2 38.56(17) . . . . ?
B5_2 C1_2 B4_2 B3_2 139.3(2) . . . . ?
B6_2 C1_2 B4_2 B3_2 101.95(19) . . . . ?
B1_1 C1_2 B4_2 B9_2 -146.6(2) . . . . ?
C2_2 C1_2 B4_2 B9_2 1.3(2) . . . . ?
B5_2 C1_2 B4_2 B9_2 102.0(2) . . . . ?
B6_2 C1_2 B4_2 B9_2 64.6(2) . . . . ?
B3_2 C1_2 B4_2 B9_2 -37.30(19) . . . . ?
B1_1 C1_2 B5_2 B6_2 107.2(2) . . . . ?
C2_2 C1_2 B5_2 B6_2 -37.63(16) . . . . ?
B4_2 C1_2 B5_2 B6_2 -140.24(19) . . . . ?
B3_2 C1_2 B5_2 B6_2 -101.7(2) . . . . ?
B1_1 C1_2 B5_2 B11_2 145.8(2) . . . . ?
C2_2 C1_2 B5_2 B11_2 1.0(2) . . . . ?
B4_2 C1_2 B5_2 B11_2 -101.6(2) . . . . ?
B6_2 C1_2 B5_2 B11_2 38.60(18) . . . . ?
B3_2 C1_2 B5_2 B11_2 -63.1(2) . . . . ?
B1_1 C1_2 B5_2 B4_2 -112.5(2) . . . . ?
C2_2 C1_2 B5_2 B4_2 102.61(19) . . . . ?
B6_2 C1_2 B5_2 B4_2 140.24(19) . . . . ?
B3_2 C1_2 B5_2 B4_2 38.52(19) . . . . ?
B1_1 C1_2 B5_2 B10_2 -150.6(2) . . . . ?
C2_2 C1_2 B5_2 B10_2 64.6(2) . . . . ?
B4_2 C1_2 B5_2 B10_2 -38.0(2) . . . . ?
B6_2 C1_2 B5_2 B10_2 102.2(2) . . . . ?
B3_2 C1_2 B5_2 B10_2 0.5(3) . . . . ?
B10_2 B4_2 B5_2 C1_2 -136.8(2) . . . . ?
B3_2 B4_2 B5_2 C1_2 -35.75(16) . . . . ?
B9_2 B4_2 B5_2 C1_2 -97.7(2) . . . . ?
C1_2 B4_2 B5_2 B6_2 35.60(17) . . . . ?
B10_2 B4_2 B5_2 B6_2 -101.2(2) . . . . ?
B3_2 B4_2 B5_2 B6_2 -0.1(2) . . . . ?
B9_2 B4_2 B5_2 B6_2 -62.1(2) . . . . ?
C1_2 B4_2 B5_2 B11_2 99.4(2) . . . . ?
B10_2 B4_2 B5_2 B11_2 -37.4(2) . . . . ?
B3_2 B4_2 B5_2 B11_2 63.7(2) . . . . ?
B9_2 B4_2 B5_2 B11_2 1.7(3) . . . . ?
C1_2 B4_2 B5_2 B10_2 136.8(2) . . . . ?
B3_2 B4_2 B5_2 B10_2 101.0(2) . . . . ?
B9_2 B4_2 B5_2 B10_2 39.1(2) . . . . ?
C3_2 C2_2 B6_2 C1_2 -112.6(2) . . . . ?
B8_2 C2_2 B6_2 C1_2 102.6(2) . . . . ?
B7_2 C2_2 B6_2 C1_2 139.1(2) . . . . ?
B3_2 C2_2 B6_2 C1_2 33.57(17) . . . . ?
C3_2 C2_2 B6_2 B5_2 -149.7(2) . . . . ?
C1_2 C2_2 B6_2 B5_2 -37.10(15) . . . . ?
B8_2 C2_2 B6_2 B5_2 65.5(2) . . . . ?
B7_2 C2_2 B6_2 B5_2 102.0(2) . . . . ?
B3_2 C2_2 B6_2 B5_2 -3.5(2) . . . . ?
C3_2 C2_2 B6_2 B7_2 108.3(2) . . . . ?
C1_2 C2_2 B6_2 B7_2 -139.1(2) . . . . ?
B8_2 C2_2 B6_2 B7_2 -36.6(2) . . . . ?
B3_2 C2_2 B6_2 B7_2 -105.6(2) . . . . ?
C3_2 C2_2 B6_2 B11_2 147.5(2) . . . . ?
C1_2 C2_2 B6_2 B11_2 -100.0(2) . . . . ?
B8_2 C2_2 B6_2 B11_2 2.6(3) . . . . ?
B7_2 C2_2 B6_2 B11_2 39.2(2) . . . . ?
B3_2 C2_2 B6_2 B11_2 -66.4(2) . . . . ?
B1_1 C1_2 B6_2 C2_2 110.3(2) . . . . ?
B5_2 C1_2 B6_2 C2_2 -137.32(18) . . . . ?
B4_2 C1_2 B6_2 C2_2 -99.57(19) . . . . ?
B3_2 C1_2 B6_2 C2_2 -32.39(17) . . . . ?
B1_1 C1_2 B6_2 B5_2 -112.3(2) . . . . ?
C2_2 C1_2 B6_2 B5_2 137.32(18) . . . . ?
B4_2 C1_2 B6_2 B5_2 37.75(18) . . . . ?
B3_2 C1_2 B6_2 B5_2 104.93(19) . . . . ?
B1_1 C1_2 B6_2 B7_2 146.5(2) . . . . ?
C2_2 C1_2 B6_2 B7_2 36.19(18) . . . . ?
B5_2 C1_2 B6_2 B7_2 -101.1(2) . . . . ?
B4_2 C1_2 B6_2 B7_2 -63.4(2) . . . . ?
B3_2 C1_2 B6_2 B7_2 3.8(3) . . . . ?
B1_1 C1_2 B6_2 B11_2 -150.72(19) . . . . ?
C2_2 C1_2 B6_2 B11_2 98.94(19) . . . . ?
B5_2 C1_2 B6_2 B11_2 -38.38(17) . . . . ?
B4_2 C1_2 B6_2 B11_2 -0.6(2) . . . . ?
B3_2 C1_2 B6_2 B11_2 66.5(2) . . . . ?
C1_2 B5_2 B6_2 C2_2 37.47(15) . . . . ?
B11_2 B5_2 B6_2 C2_2 -99.16(19) . . . . ?
B4_2 B5_2 B6_2 C2_2 2.1(2) . . . . ?
B10_2 B5_2 B6_2 C2_2 -61.1(2) . . . . ?
B11_2 B5_2 B6_2 C1_2 -136.63(19) . . . . ?
B4_2 B5_2 B6_2 C1_2 -35.32(16) . . . . ?
B10_2 B5_2 B6_2 C1_2 -98.5(2) . . . . ?
C1_2 B5_2 B6_2 B7_2 99.88(19) . . . . ?
B11_2 B5_2 B6_2 B7_2 -36.75(19) . . . . ?
B4_2 B5_2 B6_2 B7_2 64.6(2) . . . . ?
B10_2 B5_2 B6_2 B7_2 1.3(3) . . . . ?
C1_2 B5_2 B6_2 B11_2 136.63(19) . . . . ?
B4_2 B5_2 B6_2 B11_2 101.3(2) . . . . ?
B10_2 B5_2 B6_2 B11_2 38.09(19) . . . . ?
C3_2 C2_2 B7_2 B11_2 -146.9(2) . . . . ?
B6_2 C2_2 B7_2 B11_2 -39.25(19) . . . . ?
C1_2 C2_2 B7_2 B11_2 -1.0(3) . . . . ?
B8_2 C2_2 B7_2 B11_2 102.6(2) . . . . ?
B3_2 C2_2 B7_2 B11_2 65.7(2) . . . . ?
C3_2 C2_2 B7_2 B8_2 110.5(2) . . . . ?
B6_2 C2_2 B7_2 B8_2 -141.8(2) . . . . ?
C1_2 C2_2 B7_2 B8_2 -103.6(2) . . . . ?
B3_2 C2_2 B7_2 B8_2 -36.9(2) . . . . ?
C3_2 C2_2 B7_2 B6_2 -107.7(2) . . . . ?
C1_2 C2_2 B7_2 B6_2 38.24(19) . . . . ?
B8_2 C2_2 B7_2 B6_2 141.8(2) . . . . ?
B3_2 C2_2 B7_2 B6_2 105.0(2) . . . . ?
C3_2 C2_2 B7_2 B12_2 150.5(2) . . . . ?
B6_2 C2_2 B7_2 B12_2 -101.8(2) . . . . ?
C1_2 C2_2 B7_2 B12_2 -63.5(2) . . . . ?
B8_2 C2_2 B7_2 B12_2 40.1(2) . . . . ?
B3_2 C2_2 B7_2 B12_2 3.2(3) . . . . ?
C1_2 B6_2 B7_2 C2_2 -36.27(18) . . . . ?
B5_2 B6_2 B7_2 C2_2 -98.3(2) . . . . ?
B11_2 B6_2 B7_2 C2_2 -135.3(2) . . . . ?
C2_2 B6_2 B7_2 B11_2 135.3(2) . . . . ?
C1_2 B6_2 B7_2 B11_2 99.0(2) . . . . ?
B5_2 B6_2 B7_2 B11_2 36.95(19) . . . . ?
C2_2 B6_2 B7_2 B8_2 33.65(19) . . . . ?
C1_2 B6_2 B7_2 B8_2 -2.6(3) . . . . ?
B5_2 B6_2 B7_2 B8_2 -64.7(3) . . . . ?
B11_2 B6_2 B7_2 B8_2 -101.6(2) . . . . ?
C2_2 B6_2 B7_2 B12_2 97.0(2) . . . . ?
C1_2 B6_2 B7_2 B12_2 60.8(2) . . . . ?
B5_2 B6_2 B7_2 B12_2 -1.3(3) . . . . ?
B11_2 B6_2 B7_2 B12_2 -38.2(2) . . . . ?
C3_2 C2_2 B8_2 B7_2 -107.1(3) . . . . ?
B6_2 C2_2 B8_2 B7_2 36.8(2) . . . . ?
C1_2 C2_2 B8_2 B7_2 104.0(2) . . . . ?
B3_2 C2_2 B8_2 B7_2 141.8(2) . . . . ?
C3_2 C2_2 B8_2 B9_2 149.3(2) . . . . ?
B6_2 C2_2 B8_2 B9_2 -66.8(3) . . . . ?
C1_2 C2_2 B8_2 B9_2 0.4(3) . . . . ?
B7_2 C2_2 B8_2 B9_2 -103.6(2) . . . . ?
B3_2 C2_2 B8_2 B9_2 38.2(2) . . . . ?
C3_2 C2_2 B8_2 B3_2 111.1(2) . . . . ?
B6_2 C2_2 B8_2 B3_2 -105.0(2) . . . . ?
C1_2 C2_2 B8_2 B3_2 -37.79(18) . . . . ?
B7_2 C2_2 B8_2 B3_2 -141.8(2) . . . . ?
C3_2 C2_2 B8_2 B12_2 -147.9(2) . . . . ?
B6_2 C2_2 B8_2 B12_2 -4.0(3) . . . . ?
C1_2 C2_2 B8_2 B12_2 63.2(3) . . . . ?
B7_2 C2_2 B8_2 B12_2 -40.7(2) . . . . ?
B3_2 C2_2 B8_2 B12_2 101.0(2) . . . . ?
B11_2 B7_2 B8_2 C2_2 -96.9(2) . . . . ?
B6_2 B7_2 B8_2 C2_2 -33.31(19) . . . . ?
B12_2 B7_2 B8_2 C2_2 -134.2(2) . . . . ?
C2_2 B7_2 B8_2 B9_2 96.8(2) . . . . ?
B11_2 B7_2 B8_2 B9_2 -0.1(3) . . . . ?
B6_2 B7_2 B8_2 B9_2 63.5(3) . . . . ?
B12_2 B7_2 B8_2 B9_2 -37.4(2) . . . . ?
C2_2 B7_2 B8_2 B3_2 33.85(19) . . . . ?
B11_2 B7_2 B8_2 B3_2 -63.0(3) . . . . ?
B6_2 B7_2 B8_2 B3_2 0.5(3) . . . . ?
B12_2 B7_2 B8_2 B3_2 -100.4(2) . . . . ?
C2_2 B7_2 B8_2 B12_2 134.2(2) . . . . ?
B11_2 B7_2 B8_2 B12_2 37.3(2) . . . . ?
B6_2 B7_2 B8_2 B12_2 100.9(2) . . . . ?
C2_2 B8_2 B9_2 B3_2 -37.97(19) . . . . ?
B7_2 B8_2 B9_2 B3_2 -100.0(2) . . . . ?
B12_2 B8_2 B9_2 B3_2 -137.8(2) . . . . ?
C2_2 B8_2 B9_2 B12_2 99.8(2) . . . . ?
B7_2 B8_2 B9_2 B12_2 37.78(19) . . . . ?
B3_2 B8_2 B9_2 B12_2 137.8(2) . . . . ?
C2_2 B8_2 B9_2 B4_2 0.4(3) . . . . ?
B7_2 B8_2 B9_2 B4_2 -61.7(3) . . . . ?
B3_2 B8_2 B9_2 B4_2 38.36(19) . . . . ?
B12_2 B8_2 B9_2 B4_2 -99.5(2) . . . . ?
C2_2 B8_2 B9_2 B10_2 62.9(2) . . . . ?
B7_2 B8_2 B9_2 B10_2 0.8(3) . . . . ?
B3_2 B8_2 B9_2 B10_2 100.8(2) . . . . ?
B12_2 B8_2 B9_2 B10_2 -36.97(19) . . . . ?
C1_2 B4_2 B9_2 B3_2 37.43(18) . . . . ?
B10_2 B4_2 B9_2 B3_2 137.8(2) . . . . ?
B5_2 B4_2 B9_2 B3_2 98.7(2) . . . . ?
C1_2 B4_2 B9_2 B8_2 -1.0(3) . . . . ?
B10_2 B4_2 B9_2 B8_2 99.3(2) . . . . ?
B5_2 B4_2 B9_2 B8_2 60.3(3) . . . . ?
B3_2 B4_2 B9_2 B8_2 -38.4(2) . . . . ?
C1_2 B4_2 B9_2 B12_2 -64.6(3) . . . . ?
B10_2 B4_2 B9_2 B12_2 35.8(2) . . . . ?
B5_2 B4_2 B9_2 B12_2 -3.2(3) . . . . ?
B3_2 B4_2 B9_2 B12_2 -102.0(2) . . . . ?
C1_2 B4_2 B9_2 B10_2 -100.3(2) . . . . ?
B5_2 B4_2 B9_2 B10_2 -39.0(2) . . . . ?
B3_2 B4_2 B9_2 B10_2 -137.8(2) . . . . ?
C1_2 B4_2 B10_2 B12_2 62.4(3) . . . . ?
B5_2 B4_2 B10_2 B12_2 99.9(2) . . . . ?
B3_2 B4_2 B10_2 B12_2 0.3(3) . . . . ?
B9_2 B4_2 B10_2 B12_2 -36.7(2) . . . . ?
C1_2 B4_2 B10_2 B5_2 -37.47(18) . . . . ?
B3_2 B4_2 B10_2 B5_2 -99.6(2) . . . . ?
B9_2 B4_2 B10_2 B5_2 -136.7(2) . . . . ?
C1_2 B4_2 B10_2 B11_2 -1.2(3) . . . . ?
B5_2 B4_2 B10_2 B11_2 36.31(19) . . . . ?
B3_2 B4_2 B10_2 B11_2 -63.3(3) . . . . ?
B9_2 B4_2 B10_2 B11_2 -100.3(2) . . . . ?
C1_2 B4_2 B10_2 B9_2 99.2(2) . . . . ?
B5_2 B4_2 B10_2 B9_2 136.7(2) . . . . ?
B3_2 B4_2 B10_2 B9_2 37.09(19) . . . . ?
C1_2 B5_2 B10_2 B12_2 -63.9(3) . . . . ?
B6_2 B5_2 B10_2 B12_2 -0.9(3) . . . . ?
B11_2 B5_2 B10_2 B12_2 37.0(2) . . . . ?
B4_2 B5_2 B10_2 B12_2 -101.6(2) . . . . ?
C1_2 B5_2 B10_2 B4_2 37.79(19) . . . . ?
B6_2 B5_2 B10_2 B4_2 100.8(2) . . . . ?
B11_2 B5_2 B10_2 B4_2 138.7(2) . . . . ?
C1_2 B5_2 B10_2 B11_2 -100.9(2) . . . . ?
B6_2 B5_2 B10_2 B11_2 -37.90(19) . . . . ?
B4_2 B5_2 B10_2 B11_2 -138.7(2) . . . . ?
C1_2 B5_2 B10_2 B9_2 -0.6(3) . . . . ?
B6_2 B5_2 B10_2 B9_2 62.4(3) . . . . ?
B11_2 B5_2 B10_2 B9_2 100.2(2) . . . . ?
B4_2 B5_2 B10_2 B9_2 -38.4(2) . . . . ?
B3_2 B9_2 B10_2 B12_2 101.4(2) . . . . ?
B8_2 B9_2 B10_2 B12_2 37.7(2) . . . . ?
B4_2 B9_2 B10_2 B12_2 139.1(2) . . . . ?
B3_2 B9_2 B10_2 B4_2 -37.8(2) . . . . ?
B8_2 B9_2 B10_2 B4_2 -101.5(2) . . . . ?
B12_2 B9_2 B10_2 B4_2 -139.1(2) . . . . ?
B3_2 B9_2 B10_2 B5_2 0.5(3) . . . . ?
B8_2 B9_2 B10_2 B5_2 -63.2(3) . . . . ?
B12_2 B9_2 B10_2 B5_2 -100.8(2) . . . . ?
B4_2 B9_2 B10_2 B5_2 38.3(2) . . . . ?
B3_2 B9_2 B10_2 B11_2 62.5(3) . . . . ?
B8_2 B9_2 B10_2 B11_2 -1.2(3) . . . . ?
B12_2 B9_2 B10_2 B11_2 -38.87(19) . . . . ?
B4_2 B9_2 B10_2 B11_2 100.3(2) . . . . ?
C2_2 B7_2 B11_2 B5_2 1.6(3) . . . . ?
B8_2 B7_2 B11_2 B5_2 63.3(3) . . . . ?
B6_2 B7_2 B11_2 B5_2 -36.63(19) . . . . ?
B12_2 B7_2 B11_2 B5_2 100.6(2) . . . . ?
C2_2 B7_2 B11_2 B6_2 38.21(18) . . . . ?
B8_2 B7_2 B11_2 B6_2 99.9(2) . . . . ?
B12_2 B7_2 B11_2 B6_2 137.2(2) . . . . ?
C2_2 B7_2 B11_2 B12_2 -99.0(2) . . . . ?
B8_2 B7_2 B11_2 B12_2 -37.3(2) . . . . ?
B6_2 B7_2 B11_2 B12_2 -137.2(2) . . . . ?
C2_2 B7_2 B11_2 B10_2 -62.4(2) . . . . ?
B8_2 B7_2 B11_2 B10_2 -0.7(3) . . . . ?
B6_2 B7_2 B11_2 B10_2 -100.6(2) . . . . ?
B12_2 B7_2 B11_2 B10_2 36.64(19) . . . . ?
C1_2 B5_2 B11_2 B7_2 -1.6(3) . . . . ?
B6_2 B5_2 B11_2 B7_2 36.8(2) . . . . ?
B4_2 B5_2 B11_2 B7_2 -64.1(3) . . . . ?
B10_2 B5_2 B11_2 B7_2 -101.0(2) . . . . ?
C1_2 B5_2 B11_2 B6_2 -38.42(17) . . . . ?
B4_2 B5_2 B11_2 B6_2 -100.9(2) . . . . ?
B10_2 B5_2 B11_2 B6_2 -137.8(2) . . . . ?
C1_2 B5_2 B11_2 B12_2 63.0(3) . . . . ?
B6_2 B5_2 B11_2 B12_2 101.4(2) . . . . ?
B4_2 B5_2 B11_2 B12_2 0.5(3) . . . . ?
B10_2 B5_2 B11_2 B12_2 -36.4(2) . . . . ?
C1_2 B5_2 B11_2 B10_2 99.4(2) . . . . ?
B6_2 B5_2 B11_2 B10_2 137.8(2) . . . . ?
B4_2 B5_2 B11_2 B10_2 36.94(19) . . . . ?
C2_2 B6_2 B11_2 B7_2 -38.98(19) . . . . ?
C1_2 B6_2 B11_2 B7_2 -101.2(2) . . . . ?
B5_2 B6_2 B11_2 B7_2 -138.9(2) . . . . ?
C2_2 B6_2 B11_2 B5_2 99.9(2) . . . . ?
C1_2 B6_2 B11_2 B5_2 37.71(17) . . . . ?
B7_2 B6_2 B11_2 B5_2 138.9(2) . . . . ?
C2_2 B6_2 B11_2 B12_2 -0.2(3) . . . . ?
C1_2 B6_2 B11_2 B12_2 -62.3(3) . . . . ?
B5_2 B6_2 B11_2 B12_2 -100.1(2) . . . . ?
B7_2 B6_2 B11_2 B12_2 38.8(2) . . . . ?
C2_2 B6_2 B11_2 B10_2 62.1(2) . . . . ?
C1_2 B6_2 B11_2 B10_2 -0.1(3) . . . . ?
B5_2 B6_2 B11_2 B10_2 -37.8(2) . . . . ?
B7_2 B6_2 B11_2 B10_2 101.1(2) . . . . ?
B12_2 B10_2 B11_2 B7_2 -37.64(19) . . . . ?
B4_2 B10_2 B11_2 B7_2 64.3(3) . . . . ?
B5_2 B10_2 B11_2 B7_2 100.9(2) . . . . ?
B9_2 B10_2 B11_2 B7_2 1.2(2) . . . . ?
B12_2 B10_2 B11_2 B5_2 -138.6(2) . . . . ?
B4_2 B10_2 B11_2 B5_2 -36.67(19) . . . . ?
B9_2 B10_2 B11_2 B5_2 -99.8(2) . . . . ?
B12_2 B10_2 B11_2 B6_2 -101.1(2) . . . . ?
B4_2 B10_2 B11_2 B6_2 0.8(3) . . . . ?
B5_2 B10_2 B11_2 B6_2 37.46(19) . . . . ?
B9_2 B10_2 B11_2 B6_2 -62.3(2) . . . . ?
B4_2 B10_2 B11_2 B12_2 101.9(2) . . . . ?
B5_2 B10_2 B11_2 B12_2 138.6(2) . . . . ?
B9_2 B10_2 B11_2 B12_2 38.80(19) . . . . ?
B4_2 B10_2 B12_2 B9_2 36.7(2) . . . . ?
B5_2 B10_2 B12_2 B9_2 99.9(2) . . . . ?
B11_2 B10_2 B12_2 B9_2 136.3(2) . . . . ?
B4_2 B10_2 B12_2 B11_2 -99.6(2) . . . . ?
B5_2 B10_2 B12_2 B11_2 -36.46(19) . . . . ?
B9_2 B10_2 B12_2 B11_2 -136.3(2) . . . . ?
B4_2 B10_2 B12_2 B8_2 -0.9(3) . . . . ?
B5_2 B10_2 B12_2 B8_2 62.3(3) . . . . ?
B11_2 B10_2 B12_2 B8_2 98.7(2) . . . . ?
B9_2 B10_2 B12_2 B8_2 -37.6(2) . . . . ?
B4_2 B10_2 B12_2 B7_2 -63.1(3) . . . . ?
B5_2 B10_2 B12_2 B7_2 0.1(3) . . . . ?
B11_2 B10_2 B12_2 B7_2 36.54(19) . . . . ?
B9_2 B10_2 B12_2 B7_2 -99.8(2) . . . . ?
B3_2 B9_2 B12_2 B10_2 -99.7(2) . . . . ?
B8_2 B9_2 B12_2 B10_2 -137.7(2) . . . . ?
B4_2 B9_2 B12_2 B10_2 -36.0(2) . . . . ?
B3_2 B9_2 B12_2 B11_2 -60.1(3) . . . . ?
B8_2 B9_2 B12_2 B11_2 -98.1(2) . . . . ?
B4_2 B9_2 B12_2 B11_2 3.6(3) . . . . ?
B10_2 B9_2 B12_2 B11_2 39.6(2) . . . . ?
B3_2 B9_2 B12_2 B8_2 38.0(2) . . . . ?
B4_2 B9_2 B12_2 B8_2 101.7(2) . . . . ?
B10_2 B9_2 B12_2 B8_2 137.7(2) . . . . ?
B3_2 B9_2 B12_2 B7_2 1.9(3) . . . . ?
B8_2 B9_2 B12_2 B7_2 -36.2(2) . . . . ?
B4_2 B9_2 B12_2 B7_2 65.5(3) . . . . ?
B10_2 B9_2 B12_2 B7_2 101.5(2) . . . . ?
B7_2 B11_2 B12_2 B10_2 138.5(2) . . . . ?
B5_2 B11_2 B12_2 B10_2 37.13(19) . . . . ?
B6_2 B11_2 B12_2 B10_2 100.1(2) . . . . ?
B7_2 B11_2 B12_2 B9_2 98.8(2) . . . . ?
B5_2 B11_2 B12_2 B9_2 -2.6(3) . . . . ?
B6_2 B11_2 B12_2 B9_2 60.5(3) . . . . ?
B10_2 B11_2 B12_2 B9_2 -39.7(2) . . . . ?
B7_2 B11_2 B12_2 B8_2 36.2(2) . . . . ?
B5_2 B11_2 B12_2 B8_2 -65.1(3) . . . . ?
B6_2 B11_2 B12_2 B8_2 -2.1(3) . . . . ?
B10_2 B11_2 B12_2 B8_2 -102.3(2) . . . . ?
B5_2 B11_2 B12_2 B7_2 -101.3(2) . . . . ?
B6_2 B11_2 B12_2 B7_2 -38.3(2) . . . . ?
B10_2 B11_2 B12_2 B7_2 -138.5(2) . . . . ?
C2_2 B8_2 B12_2 B10_2 -60.5(3) . . . . ?
B7_2 B8_2 B12_2 B10_2 -100.3(2) . . . . ?
B9_2 B8_2 B12_2 B10_2 38.4(2) . . . . ?
B3_2 B8_2 B12_2 B10_2 1.1(3) . . . . ?
C2_2 B8_2 B12_2 B9_2 -98.9(2) . . . . ?
B7_2 B8_2 B12_2 B9_2 -138.7(2) . . . . ?
B3_2 B8_2 B12_2 B9_2 -37.25(19) . . . . ?
C2_2 B8_2 B12_2 B11_2 3.6(3) . . . . ?
B7_2 B8_2 B12_2 B11_2 -36.2(2) . . . . ?
B9_2 B8_2 B12_2 B11_2 102.5(2) . . . . ?
B3_2 B8_2 B12_2 B11_2 65.2(3) . . . . ?
C2_2 B8_2 B12_2 B7_2 39.74(19) . . . . ?
B9_2 B8_2 B12_2 B7_2 138.7(2) . . . . ?
B3_2 B8_2 B12_2 B7_2 101.4(2) . . . . ?
C2_2 B7_2 B12_2 B10_2 61.5(3) . . . . ?
B11_2 B7_2 B12_2 B10_2 -37.5(2) . . . . ?
B8_2 B7_2 B12_2 B10_2 100.9(2) . . . . ?
B6_2 B7_2 B12_2 B10_2 0.7(3) . . . . ?
C2_2 B7_2 B12_2 B9_2 -3.0(3) . . . . ?
B11_2 B7_2 B12_2 B9_2 -102.0(2) . . . . ?
B8_2 B7_2 B12_2 B9_2 36.5(2) . . . . ?
B6_2 B7_2 B12_2 B9_2 -63.7(3) . . . . ?
C2_2 B7_2 B12_2 B11_2 99.0(2) . . . . ?
B8_2 B7_2 B12_2 B11_2 138.4(2) . . . . ?
B6_2 B7_2 B12_2 B11_2 38.25(19) . . . . ?
C2_2 B7_2 B12_2 B8_2 -39.46(19) . . . . ?
B11_2 B7_2 B12_2 B8_2 -138.4(2) . . . . ?
B6_2 B7_2 B12_2 B8_2 -100.2(2) . . . . ?
C3_2 C2_2 B3_2 C1_2 111.1(2) . . . . ?
B6_2 C2_2 B3_2 C1_2 -33.74(17) . . . . ?
B8_2 C2_2 B3_2 C1_2 -139.33(19) . . . . ?
B7_2 C2_2 B3_2 C1_2 -102.7(2) . . . . ?
C3_2 C2_2 B3_2 B9_2 -148.3(2) . . . . ?
B6_2 C2_2 B3_2 B9_2 66.9(2) . . . . ?
C1_2 C2_2 B3_2 B9_2 100.6(2) . . . . ?
B8_2 C2_2 B3_2 B9_2 -38.7(2) . . . . ?
B7_2 C2_2 B3_2 B9_2 -2.1(3) . . . . ?
C3_2 C2_2 B3_2 B8_2 -109.6(2) . . . . ?
B6_2 C2_2 B3_2 B8_2 105.6(2) . . . . ?
C1_2 C2_2 B3_2 B8_2 139.33(19) . . . . ?
B7_2 C2_2 B3_2 B8_2 36.6(2) . . . . ?
C3_2 C2_2 B3_2 B4_2 148.3(2) . . . . ?
B6_2 C2_2 B3_2 B4_2 3.4(2) . . . . ?
C1_2 C2_2 B3_2 B4_2 37.17(16) . . . . ?
B8_2 C2_2 B3_2 B4_2 -102.2(2) . . . . ?
B7_2 C2_2 B3_2 B4_2 -65.5(2) . . . . ?
B1_1 C1_2 B3_2 C2_2 -110.0(2) . . . . ?
B5_2 C1_2 B3_2 C2_2 98.5(2) . . . . ?
B4_2 C1_2 B3_2 C2_2 137.10(19) . . . . ?
B6_2 C1_2 B3_2 C2_2 32.03(17) . . . . ?
B1_1 C1_2 B3_2 B9_2 151.4(2) . . . . ?
C2_2 C1_2 B3_2 B9_2 -98.6(2) . . . . ?
B5_2 C1_2 B3_2 B9_2 -0.2(3) . . . . ?
B4_2 C1_2 B3_2 B9_2 38.5(2) . . . . ?
B6_2 C1_2 B3_2 B9_2 -66.6(2) . . . . ?
B1_1 C1_2 B3_2 B8_2 -145.4(2) . . . . ?
C2_2 C1_2 B3_2 B8_2 -35.47(18) . . . . ?
B5_2 C1_2 B3_2 B8_2 63.0(2) . . . . ?
B4_2 C1_2 B3_2 B8_2 101.6(2) . . . . ?
B6_2 C1_2 B3_2 B8_2 -3.4(2) . . . . ?
B1_1 C1_2 B3_2 B4_2 112.9(2) . . . . ?
C2_2 C1_2 B3_2 B4_2 -137.10(19) . . . . ?
B5_2 C1_2 B3_2 B4_2 -38.64(19) . . . . ?
B6_2 C1_2 B3_2 B4_2 -105.1(2) . . . . ?
B8_2 B9_2 B3_2 C2_2 37.94(18) . . . . ?
B12_2 B9_2 B3_2 C2_2 0.0(3) . . . . ?
B4_2 B9_2 B3_2 C2_2 -99.3(2) . . . . ?
B10_2 B9_2 B3_2 C2_2 -62.0(3) . . . . ?
B8_2 B9_2 B3_2 C1_2 99.8(2) . . . . ?
B12_2 B9_2 B3_2 C1_2 61.8(3) . . . . ?
B4_2 B9_2 B3_2 C1_2 -37.53(19) . . . . ?
B10_2 B9_2 B3_2 C1_2 -0.2(3) . . . . ?
B12_2 B9_2 B3_2 B8_2 -37.9(2) . . . . ?
B4_2 B9_2 B3_2 B8_2 -137.3(2) . . . . ?
B10_2 B9_2 B3_2 B8_2 -100.0(2) . . . . ?
B8_2 B9_2 B3_2 B4_2 137.3(2) . . . . ?
B12_2 B9_2 B3_2 B4_2 99.3(2) . . . . ?
B10_2 B9_2 B3_2 B4_2 37.3(2) . . . . ?
B7_2 B8_2 B3_2 C2_2 -33.9(2) . . . . ?
B9_2 B8_2 B3_2 C2_2 -136.1(2) . . . . ?
B12_2 B8_2 B3_2 C2_2 -98.4(2) . . . . ?
C2_2 B8_2 B3_2 C1_2 35.67(17) . . . . ?
B7_2 B8_2 B3_2 C1_2 1.7(3) . . . . ?
B9_2 B8_2 B3_2 C1_2 -100.4(2) . . . . ?
B12_2 B8_2 B3_2 C1_2 -62.8(2) . . . . ?
C2_2 B8_2 B3_2 B9_2 136.1(2) . . . . ?
B7_2 B8_2 B3_2 B9_2 102.2(2) . . . . ?
B12_2 B8_2 B3_2 B9_2 37.7(2) . . . . ?
C2_2 B8_2 B3_2 B4_2 97.5(2) . . . . ?
B7_2 B8_2 B3_2 B4_2 63.6(3) . . . . ?
B9_2 B8_2 B3_2 B4_2 -38.60(19) . . . . ?
B12_2 B8_2 B3_2 B4_2 -0.9(3) . . . . ?
C1_2 B4_2 B3_2 C2_2 -37.31(16) . . . . ?
B10_2 B4_2 B3_2 C2_2 61.8(2) . . . . ?
B5_2 B4_2 B3_2 C2_2 -1.9(2) . . . . ?
B9_2 B4_2 B3_2 C2_2 99.7(2) . . . . ?
B10_2 B4_2 B3_2 C1_2 99.1(2) . . . . ?
B5_2 B4_2 B3_2 C1_2 35.43(16) . . . . ?
B9_2 B4_2 B3_2 C1_2 137.1(2) . . . . ?
C1_2 B4_2 B3_2 B9_2 -137.1(2) . . . . ?
B10_2 B4_2 B3_2 B9_2 -37.9(2) . . . . ?
B5_2 B4_2 B3_2 B9_2 -101.6(2) . . . . ?
C1_2 B4_2 B3_2 B8_2 -98.7(2) . . . . ?
B10_2 B4_2 B3_2 B8_2 0.4(3) . . . . ?
B5_2 B4_2 B3_2 B8_2 -63.3(2) . . . . ?
B9_2 B4_2 B3_2 B8_2 38.31(19) . . . . ?
C1_1 B1_1 O1_3 C2_3 -141.44(18) . . . . ?
C12_1 B1_1 O1_3 C2_3 -33.7(2) . . . . ?
C1_2 B1_1 O1_3 C2_3 93.3(2) . . . . ?
C1_1 B1_1 O1_3 C5_3 34.8(3) . . . . ?
C12_1 B1_1 O1_3 C5_3 142.49(19) . . . . ?
C1_2 B1_1 O1_3 C5_3 -90.5(2) . . . . ?
C5_3 O1_3 C2_3 C3_3 8.6(2) . . . . ?
B1_1 O1_3 C2_3 C3_3 -174.67(19) . . . . ?
O1_3 C2_3 C3_3 C4_3 -24.6(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 31.6(3) . . . . ?
C2_3 O1_3 C5_3 C4_3 10.4(2) . . . . ?
B1_1 O1_3 C5_3 C4_3 -166.17(19) . . . . ?
C3_3 C4_3 C5_3 O1_3 -25.7(3) . . . . ?
O1_8 B1_4 C1_4 C2_4 65.2(6) . . . . ?
C12_4 B1_4 C1_4 C2_4 179.1(4) . . . . ?
C1_6 B1_4 C1_4 C2_4 -51.4(7) . . . . ?
O1_8 B1_4 C1_4 C6_4 -114.7(4) . . . . ?
C12_4 B1_4 C1_4 C6_4 -0.7(5) . . . . ?
C1_6 B1_4 C1_4 C6_4 128.7(4) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.1(5) . . . . ?
B1_4 C1_4 C2_4 C3_4 -179.7(5) . . . . ?
C1_4 C2_4 C3_4 C4_4 -0.1(5) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.2(5) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.5(5) . . . . ?
C4_4 C5_4 C6_4 C1_4 0.6(5) . . . . ?
C4_4 C5_4 C6_4 C7_4 179.9(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 -0.4(5) . . . . ?
B1_4 C1_4 C6_4 C5_4 179.5(4) . . . . ?
C2_4 C1_4 C6_4 C7_4 -179.8(3) . . . . ?
B1_4 C1_4 C6_4 C7_4 0.1(4) . . . . ?
C5_4 C6_4 C7_4 C8_4 1.0(5) . . . . ?
C1_4 C6_4 C7_4 C8_4 -179.7(3) . . . . ?
C5_4 C6_4 C7_4 C12_4 -178.6(3) . . . . ?
C1_4 C6_4 C7_4 C12_4 0.7(4) . . . . ?
C12_4 C7_4 C8_4 C9_4 -0.8(5) . . . . ?
C6_4 C7_4 C8_4 C9_4 179.7(3) . . . . ?
C7_4 C8_4 C9_4 C10_4 2.0(5) . . . . ?
C8_4 C9_4 C10_4 C11_4 -1.7(5) . . . . ?
C9_4 C10_4 C11_4 C12_4 0.0(5) . . . . ?
C10_4 C11_4 C12_4 C7_4 1.2(5) . . . . ?
C10_4 C11_4 C12_4 B1_4 -178.8(5) . . . . ?
C8_4 C7_4 C12_4 C11_4 -0.8(5) . . . . ?
C6_4 C7_4 C12_4 C11_4 178.8(3) . . . . ?
C8_4 C7_4 C12_4 B1_4 179.2(4) . . . . ?
C6_4 C7_4 C12_4 B1_4 -1.2(4) . . . . ?
O1_8 B1_4 C12_4 C11_4 -67.1(6) . . . . ?
C1_4 B1_4 C12_4 C11_4 -178.9(4) . . . . ?
C1_6 B1_4 C12_4 C11_4 54.9(7) . . . . ?
O1_8 B1_4 C12_4 C7_4 113.0(4) . . . . ?
C1_4 B1_4 C12_4 C7_4 1.1(5) . . . . ?
C1_6 B1_4 C12_4 C7_4 -125.1(4) . . . . ?
C12_5 B1_5 C1_5 C2_5 176.9(15) . . . . ?
O1_8 B1_5 C1_5 C2_5 66(2) . . . . ?
C1_6 B1_5 C1_5 C2_5 -57(3) . . . . ?
C12_5 B1_5 C1_5 C6_5 0.2(17) . . . . ?
O1_8 B1_5 C1_5 C6_5 -111.1(15) . . . . ?
C1_6 B1_5 C1_5 C6_5 126.7(16) . . . . ?
C6_5 C1_5 C2_5 C3_5 -2(2) . . . . ?
B1_5 C1_5 C2_5 C3_5 -178.0(16) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.1(18) . . . . ?
C2_5 C3_5 C4_5 C5_5 1.3(17) . . . . ?
C3_5 C4_5 C5_5 C6_5 -1.0(18) . . . . ?
C2_5 C1_5 C6_5 C7_5 -177.2(13) . . . . ?
B1_5 C1_5 C6_5 C7_5 -0.1(16) . . . . ?
C2_5 C1_5 C6_5 C5_5 2(2) . . . . ?
B1_5 C1_5 C6_5 C5_5 179.3(13) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.8(18) . . . . ?
C4_5 C5_5 C6_5 C7_5 178.5(11) . . . . ?
C1_5 C6_5 C7_5 C12_5 -0.2(16) . . . . ?
C5_5 C6_5 C7_5 C12_5 -179.5(11) . . . . ?
C1_5 C6_5 C7_5 C8_5 -179.3(12) . . . . ?
C5_5 C6_5 C7_5 C8_5 1(2) . . . . ?
C12_5 C7_5 C8_5 C9_5 0.6(18) . . . . ?
C6_5 C7_5 C8_5 C9_5 179.7(13) . . . . ?
C7_5 C8_5 C9_5 C10_5 -2(2) . . . . ?
C8_5 C9_5 C10_5 C11_5 1(2) . . . . ?
C9_5 C10_5 C11_5 C12_5 0.0(18) . . . . ?
C10_5 C11_5 C12_5 C7_5 -1(2) . . . . ?
C10_5 C11_5 C12_5 B1_5 -179.5(16) . . . . ?
C6_5 C7_5 C12_5 C11_5 -178.5(12) . . . . ?
C8_5 C7_5 C12_5 C11_5 0.8(19) . . . . ?
C6_5 C7_5 C12_5 B1_5 0.3(16) . . . . ?
C8_5 C7_5 C12_5 B1_5 179.6(13) . . . . ?
C1_5 B1_5 C12_5 C11_5 178.2(16) . . . . ?
O1_8 B1_5 C12_5 C11_5 -64(2) . . . . ?
C1_6 B1_5 C12_5 C11_5 46(2) . . . . ?
C1_5 B1_5 C12_5 C7_5 -0.3(17) . . . . ?
O1_8 B1_5 C12_5 C7_5 117.7(13) . . . . ?
C1_6 B1_5 C12_5 C7_5 -132.3(13) . . . . ?
C1_4 B1_4 O1_8 C5_8 -36.4(5) . . . . ?
C12_4 B1_4 O1_8 C5_8 -143.7(2) . . . . ?
C1_6 B1_4 O1_8 C5_8 86.2(3) . . . . ?
C1_4 B1_4 O1_8 C2_8 139.3(3) . . . . ?
C12_4 B1_4 O1_8 C2_8 32.0(5) . . . . ?
C1_6 B1_4 O1_8 C2_8 -98.1(3) . . . . ?
C1_5 B1_5 O1_8 C5_8 -31.1(17) . . . . ?
C12_5 B1_5 O1_8 C5_8 -142.0(9) . . . . ?
C1_6 B1_5 O1_8 C5_8 100.9(9) . . . . ?
C1_5 B1_5 O1_8 C2_8 143.8(9) . . . . ?
C12_5 B1_5 O1_8 C2_8 33.0(19) . . . . ?
C1_6 B1_5 O1_8 C2_8 -84.1(13) . . . . ?
C5_8 O1_8 C2_8 C3_8 9.8(2) . . . . ?
B1_4 O1_8 C2_8 C3_8 -166.5(3) . . . . ?
B1_5 O1_8 C2_8 C3_8 -165.4(13) . . . . ?
O1_8 C2_8 C3_8 C4_8 -28.7(2) . . . . ?
C2_8 C3_8 C4_8 C5_8 37.0(3) . . . . ?
C2_8 O1_8 C5_8 C4_8 12.9(2) . . . . ?
B1_4 O1_8 C5_8 C4_8 -170.9(3) . . . . ?
B1_5 O1_8 C5_8 C4_8 -170.9(10) . . . . ?
C3_8 C4_8 C5_8 O1_8 -30.7(2) . . . . ?
O1_8 B1_4 C1_6 B6_6 79.6(3) . . . . ?
C1_4 B1_4 C1_6 B6_6 -163.2(3) . . . . ?
C12_4 B1_4 C1_6 B6_6 -44.2(5) . . . . ?
O1_8 B1_4 C1_6 B5_6 6.4(4) . . . . ?
C1_4 B1_4 C1_6 B5_6 123.6(4) . . . . ?
C12_4 B1_4 C1_6 B5_6 -117.4(4) . . . . ?
O1_8 B1_4 C1_6 B4_6 -69.2(3) . . . . ?
C1_4 B1_4 C1_6 B4_6 48.1(6) . . . . ?
C12_4 B1_4 C1_6 B4_6 167.0(3) . . . . ?
O1_8 B1_4 C1_6 C2_7 147.5(5) . . . . ?
C1_4 B1_4 C1_6 C2_7 -95.3(6) . . . . ?
C12_4 B1_4 C1_6 C2_7 23.7(6) . . . . ?
O1_8 B1_4 C1_6 B3_7 -140.5(3) . . . . ?
C1_4 B1_4 C1_6 B3_7 -23.3(6) . . . . ?
C12_4 B1_4 C1_6 B3_7 95.7(4) . . . . ?
C1_5 B1_5 C1_6 B22_77 -86(2) . . . . ?
C12_5 B1_5 C1_6 B22_77 36(2) . . . . ?
O1_8 B1_5 C1_6 B22_77 147.3(15) . . . . ?
C1_5 B1_5 C1_6 C33_77 -30(2) . . . . ?
C12_5 B1_5 C1_6 C33_77 92.3(14) . . . . ?
O1_8 B1_5 C1_6 C33_77 -156.9(8) . . . . ?
C1_5 B1_5 C1_6 B6_6 -169.2(10) . . . . ?
C12_5 B1_5 C1_6 B6_6 -47.1(19) . . . . ?
O1_8 B1_5 C1_6 B6_6 63.7(14) . . . . ?
C1_5 B1_5 C1_6 B5_6 111.1(16) . . . . ?
C12_5 B1_5 C1_6 B5_6 -126.8(12) . . . . ?
O1_8 B1_5 C1_6 B5_6 -15.9(13) . . . . ?
C1_5 B1_5 C1_6 B4_6 40.4(19) . . . . ?
C12_5 B1_5 C1_6 B4_6 162.6(10) . . . . ?
O1_8 B1_5 C1_6 B4_6 -86.6(9) . . . . ?
B22_77 C1_6 B4_6 C33_77 20.4(16) . . . . ?
B1_5 C1_6 B4_6 C33_77 -115.1(11) . . . . ?
B6_6 C1_6 B4_6 C33_77 89.3(5) . . . . ?
B5_6 C1_6 B4_6 C33_77 128.0(5) . . . . ?
B1_4 C1_6 B4_6 B3_7 -104.3(4) . . . . ?
B6_6 C1_6 B4_6 B3_7 105.3(3) . . . . ?
B5_6 C1_6 B4_6 B3_7 144.0(3) . . . . ?
C2_7 C1_6 B4_6 B3_7 41.6(6) . . . . ?
B22_77 C1_6 B4_6 B10_6 -69.2(14) . . . . ?
B1_4 C1_6 B4_6 B10_6 150.1(3) . . . . ?
B1_5 C1_6 B4_6 B10_6 155.3(9) . . . . ?
C33_77 C1_6 B4_6 B10_6 -89.6(5) . . . . ?
B6_6 C1_6 B4_6 B10_6 -0.3(3) . . . . ?
B5_6 C1_6 B4_6 B10_6 38.4(2) . . . . ?
C2_7 C1_6 B4_6 B10_6 -64.0(5) . . . . ?
B3_7 C1_6 B4_6 B10_6 -105.6(3) . . . . ?
B22_77 C1_6 B4_6 B9_6 -5.6(14) . . . . ?
B1_4 C1_6 B4_6 B9_6 -146.4(3) . . . . ?
B1_5 C1_6 B4_6 B9_6 -141.1(9) . . . . ?
C33_77 C1_6 B4_6 B9_6 -26.0(5) . . . . ?
B6_6 C1_6 B4_6 B9_6 63.3(3) . . . . ?
B5_6 C1_6 B4_6 B9_6 102.0(2) . . . . ?
C2_7 C1_6 B4_6 B9_6 -0.5(5) . . . . ?
B3_7 C1_6 B4_6 B9_6 -42.0(3) . . . . ?
B22_77 C1_6 B4_6 B5_6 -107.6(14) . . . . ?
B1_4 C1_6 B4_6 B5_6 111.6(3) . . . . ?
B1_5 C1_6 B4_6 B5_6 116.9(9) . . . . ?
C33_77 C1_6 B4_6 B5_6 -128.0(5) . . . . ?
B6_6 C1_6 B4_6 B5_6 -38.7(2) . . . . ?
C2_7 C1_6 B4_6 B5_6 -102.5(5) . . . . ?
B3_7 C1_6 B4_6 B5_6 -144.0(3) . . . . ?
B22_77 C1_6 B5_6 B4_6 95.0(12) . . . . ?
B1_4 C1_6 B5_6 B4_6 -113.9(3) . . . . ?
B1_5 C1_6 B5_6 B4_6 -100.2(8) . . . . ?
C33_77 C1_6 B5_6 B4_6 46.1(6) . . . . ?
B6_6 C1_6 B5_6 B4_6 139.1(2) . . . . ?
C2_7 C1_6 B5_6 B4_6 102.3(4) . . . . ?
B3_7 C1_6 B5_6 B4_6 34.0(3) . . . . ?
B22_77 C1_6 B5_6 B6_6 -44.1(12) . . . . ?
B1_4 C1_6 B5_6 B6_6 107.1(3) . . . . ?
B1_5 C1_6 B5_6 B6_6 120.7(8) . . . . ?
C33_77 C1_6 B5_6 B6_6 -92.9(6) . . . . ?
B4_6 C1_6 B5_6 B6_6 -139.1(2) . . . . ?
C2_7 C1_6 B5_6 B6_6 -36.8(4) . . . . ?
B3_7 C1_6 B5_6 B6_6 -105.1(3) . . . . ?
B22_77 C1_6 B5_6 B11_6 -5.7(13) . . . . ?
B1_4 C1_6 B5_6 B11_6 145.5(3) . . . . ?
B1_5 C1_6 B5_6 B11_6 159.2(8) . . . . ?
C33_77 C1_6 B5_6 B11_6 -54.5(6) . . . . ?
B6_6 C1_6 B5_6 B11_6 38.4(2) . . . . ?
B4_6 C1_6 B5_6 B11_6 -100.6(2) . . . . ?
C2_7 C1_6 B5_6 B11_6 1.7(5) . . . . ?
B3_7 C1_6 B5_6 B11_6 -66.7(3) . . . . ?
B22_77 C1_6 B5_6 B10_6 57.5(13) . . . . ?
B1_4 C1_6 B5_6 B10_6 -151.4(3) . . . . ?
B1_5 C1_6 B5_6 B10_6 -137.7(8) . . . . ?
C33_77 C1_6 B5_6 B10_6 8.6(6) . . . . ?
B6_6 C1_6 B5_6 B10_6 101.5(2) . . . . ?
B4_6 C1_6 B5_6 B10_6 -37.51(19) . . . . ?
C2_7 C1_6 B5_6 B10_6 64.8(4) . . . . ?
B3_7 C1_6 B5_6 B10_6 -3.5(3) . . . . ?
C33_77 B4_6 B5_6 C1_6 -42.7(5) . . . . ?
B3_7 B4_6 B5_6 C1_6 -33.0(3) . . . . ?
B10_6 B4_6 B5_6 C1_6 -137.2(2) . . . . ?
B9_6 B4_6 B5_6 C1_6 -99.1(2) . . . . ?
C1_6 B4_6 B5_6 B6_6 35.76(17) . . . . ?
C33_77 B4_6 B5_6 B6_6 -6.9(5) . . . . ?
B3_7 B4_6 B5_6 B6_6 2.8(3) . . . . ?
B10_6 B4_6 B5_6 B6_6 -101.4(2) . . . . ?
B9_6 B4_6 B5_6 B6_6 -63.3(2) . . . . ?
C1_6 B4_6 B5_6 B11_6 99.1(2) . . . . ?
C33_77 B4_6 B5_6 B11_6 56.5(5) . . . . ?
B3_7 B4_6 B5_6 B11_6 66.2(3) . . . . ?
B10_6 B4_6 B5_6 B11_6 -38.0(2) . . . . ?
B9_6 B4_6 B5_6 B11_6 0.1(3) . . . . ?
C1_6 B4_6 B5_6 B10_6 137.2(2) . . . . ?
C33_77 B4_6 B5_6 B10_6 94.5(5) . . . . ?
B3_7 B4_6 B5_6 B10_6 104.2(3) . . . . ?
B9_6 B4_6 B5_6 B10_6 38.1(2) . . . . ?
B1_4 C1_6 B6_6 C2_7 107.4(6) . . . . ?
B5_6 C1_6 B6_6 C2_7 -139.0(5) . . . . ?
B4_6 C1_6 B6_6 C2_7 -100.4(5) . . . . ?
B3_7 C1_6 B6_6 C2_7 -33.8(6) . . . . ?
B22_77 C1_6 B6_6 B5_6 134.8(15) . . . . ?
B1_4 C1_6 B6_6 B5_6 -113.6(3) . . . . ?
B1_5 C1_6 B6_6 B5_6 -111.9(11) . . . . ?
C33_77 C1_6 B6_6 B5_6 102.2(6) . . . . ?
B4_6 C1_6 B6_6 B5_6 38.6(2) . . . . ?
C2_7 C1_6 B6_6 B5_6 139.0(5) . . . . ?
B3_7 C1_6 B6_6 B5_6 105.2(3) . . . . ?
B22_77 C1_6 B6_6 B7_6 33.2(15) . . . . ?
B1_4 C1_6 B6_6 B7_6 144.7(3) . . . . ?
B1_5 C1_6 B6_6 B7_6 146.4(11) . . . . ?
C33_77 C1_6 B6_6 B7_6 0.5(6) . . . . ?
B5_6 C1_6 B6_6 B7_6 -101.7(2) . . . . ?
B4_6 C1_6 B6_6 B7_6 -63.0(3) . . . . ?
C2_7 C1_6 B6_6 B7_6 37.4(5) . . . . ?
B3_7 C1_6 B6_6 B7_6 3.5(4) . . . . ?
B22_77 C1_6 B6_6 B11_6 96.6(16) . . . . ?
B1_4 C1_6 B6_6 B11_6 -151.8(3) . . . . ?
B1_5 C1_6 B6_6 B11_6 -150.2(11) . . . . ?
C33_77 C1_6 B6_6 B11_6 63.9(6) . . . . ?
B5_6 C1_6 B6_6 B11_6 -38.2(2) . . . . ?
B4_6 C1_6 B6_6 B11_6 0.4(3) . . . . ?
C2_7 C1_6 B6_6 B11_6 100.8(5) . . . . ?
B3_7 C1_6 B6_6 B11_6 66.9(4) . . . . ?
B1_5 C1_6 B6_6 B22_77 113.2(19) . . . . ?
C33_77 C1_6 B6_6 B22_77 -32.7(17) . . . . ?
B5_6 C1_6 B6_6 B22_77 -134.8(15) . . . . ?
B4_6 C1_6 B6_6 B22_77 -96.2(16) . . . . ?
C1_6 B5_6 B6_6 C2_7 37.1(6) . . . . ?
B4_6 B5_6 B6_6 C2_7 1.2(6) . . . . ?
B11_6 B5_6 B6_6 C2_7 -99.6(6) . . . . ?
B10_6 B5_6 B6_6 C2_7 -61.2(6) . . . . ?
B4_6 B5_6 B6_6 C1_6 -35.93(18) . . . . ?
B11_6 B5_6 B6_6 C1_6 -136.7(2) . . . . ?
B10_6 B5_6 B6_6 C1_6 -98.4(2) . . . . ?
C1_6 B5_6 B6_6 B7_6 98.5(2) . . . . ?
B4_6 B5_6 B6_6 B7_6 62.6(3) . . . . ?
B11_6 B5_6 B6_6 B7_6 -38.2(2) . . . . ?
B10_6 B5_6 B6_6 B7_6 0.1(3) . . . . ?
C1_6 B5_6 B6_6 B11_6 136.7(2) . . . . ?
B4_6 B5_6 B6_6 B11_6 100.8(2) . . . . ?
B10_6 B5_6 B6_6 B11_6 38.3(2) . . . . ?
C1_6 B5_6 B6_6 B22_77 36.5(15) . . . . ?
B4_6 B5_6 B6_6 B22_77 0.6(15) . . . . ?
B11_6 B5_6 B6_6 B22_77 -100.2(15) . . . . ?
B10_6 B5_6 B6_6 B22_77 -61.8(15) . . . . ?
C1_6 B6_6 B7_6 C2_7 -38.7(4) . . . . ?
B5_6 B6_6 B7_6 C2_7 -100.7(4) . . . . ?
B11_6 B6_6 B7_6 C2_7 -138.7(4) . . . . ?
C2_7 B6_6 B7_6 B8_6 37.2(4) . . . . ?
C1_6 B6_6 B7_6 B8_6 -1.5(3) . . . . ?
B5_6 B6_6 B7_6 B8_6 -63.5(3) . . . . ?
B11_6 B6_6 B7_6 B8_6 -101.5(3) . . . . ?
B22_77 B6_6 B7_6 B8_6 29.7(12) . . . . ?
C2_7 B6_6 B7_6 B12_6 102.4(4) . . . . ?
C1_6 B6_6 B7_6 B12_6 63.7(3) . . . . ?
B5_6 B6_6 B7_6 B12_6 1.7(3) . . . . ?
B11_6 B6_6 B7_6 B12_6 -36.3(3) . . . . ?
B22_77 B6_6 B7_6 B12_6 95.0(12) . . . . ?
C1_6 B6_6 B7_6 B22_77 -31.3(12) . . . . ?
B5_6 B6_6 B7_6 B22_77 -93.3(12) . . . . ?
B11_6 B6_6 B7_6 B22_77 -131.2(12) . . . . ?
C2_7 B6_6 B7_6 B11_6 138.7(4) . . . . ?
C1_6 B6_6 B7_6 B11_6 99.9(2) . . . . ?
B5_6 B6_6 B7_6 B11_6 37.9(2) . . . . ?
B22_77 B6_6 B7_6 B11_6 131.2(12) . . . . ?
B12_6 B7_6 B8_6 C33_77 -98.8(7) . . . . ?
B6_6 B7_6 B8_6 C33_77 1.9(7) . . . . ?
B22_77 B7_6 B8_6 C33_77 33.6(18) . . . . ?
B11_6 B7_6 B8_6 C33_77 -61.8(7) . . . . ?
B12_6 B7_6 B8_6 B22_77 -132.4(15) . . . . ?
B6_6 B7_6 B8_6 B22_77 -31.7(15) . . . . ?
B11_6 B7_6 B8_6 B22_77 -95.4(15) . . . . ?
C2_7 B7_6 B8_6 B9_6 99.6(5) . . . . ?
B12_6 B7_6 B8_6 B9_6 -37.2(2) . . . . ?
B6_6 B7_6 B8_6 B9_6 63.5(3) . . . . ?
B22_77 B7_6 B8_6 B9_6 95.2(15) . . . . ?
B11_6 B7_6 B8_6 B9_6 -0.2(3) . . . . ?
B12_6 B7_6 B8_6 C2_7 -136.8(5) . . . . ?
B6_6 B7_6 B8_6 C2_7 -36.1(5) . . . . ?
B11_6 B7_6 B8_6 C2_7 -99.8(5) . . . . ?
C2_7 B7_6 B8_6 B12_6 136.8(5) . . . . ?
B6_6 B7_6 B8_6 B12_6 100.7(3) . . . . ?
B22_77 B7_6 B8_6 B12_6 132.4(15) . . . . ?
B11_6 B7_6 B8_6 B12_6 37.0(2) . . . . ?
C2_7 B7_6 B8_6 B3_7 35.3(6) . . . . ?
B12_6 B7_6 B8_6 B3_7 -101.5(3) . . . . ?
B6_6 B7_6 B8_6 B3_7 -0.9(4) . . . . ?
B11_6 B7_6 B8_6 B3_7 -64.5(4) . . . . ?
B22_77 B8_6 B9_6 C33_77 -25.7(16) . . . . ?
B7_6 B8_6 B9_6 C33_77 -91.6(7) . . . . ?
B12_6 B8_6 B9_6 C33_77 -128.6(7) . . . . ?
C33_77 B8_6 B9_6 B4_6 28.2(7) . . . . ?
B22_77 B8_6 B9_6 B4_6 2.5(14) . . . . ?
B7_6 B8_6 B9_6 B4_6 -63.4(3) . . . . ?
C2_7 B8_6 B9_6 B4_6 -2.7(6) . . . . ?
B12_6 B8_6 B9_6 B4_6 -100.3(3) . . . . ?
B3_7 B8_6 B9_6 B4_6 38.0(3) . . . . ?
C33_77 B8_6 B9_6 B10_6 91.6(7) . . . . ?
B22_77 B8_6 B9_6 B10_6 65.9(14) . . . . ?
B7_6 B8_6 B9_6 B10_6 0.0(3) . . . . ?
C2_7 B8_6 B9_6 B10_6 60.7(5) . . . . ?
B12_6 B8_6 B9_6 B10_6 -37.0(2) . . . . ?
B3_7 B8_6 B9_6 B10_6 101.3(3) . . . . ?
C33_77 B8_6 B9_6 B12_6 128.6(7) . . . . ?
B22_77 B8_6 B9_6 B12_6 102.8(14) . . . . ?
B7_6 B8_6 B9_6 B12_6 36.9(2) . . . . ?
C2_7 B8_6 B9_6 B12_6 97.7(5) . . . . ?
B3_7 B8_6 B9_6 B12_6 138.3(3) . . . . ?
B7_6 B8_6 B9_6 B3_7 -101.4(3) . . . . ?
C2_7 B8_6 B9_6 B3_7 -40.6(6) . . . . ?
B12_6 B8_6 B9_6 B3_7 -138.3(3) . . . . ?
C1_6 B4_6 B9_6 C33_77 26.9(6) . . . . ?
B10_6 B4_6 B9_6 C33_77 127.4(6) . . . . ?
B5_6 B4_6 B9_6 C33_77 89.1(6) . . . . ?
C1_6 B4_6 B9_6 B8_6 1.9(3) . . . . ?
C33_77 B4_6 B9_6 B8_6 -24.9(6) . . . . ?
B3_7 B4_6 B9_6 B8_6 -39.4(3) . . . . ?
B10_6 B4_6 B9_6 B8_6 102.4(3) . . . . ?
B5_6 B4_6 B9_6 B8_6 64.1(3) . . . . ?
C1_6 B4_6 B9_6 B10_6 -100.5(2) . . . . ?
C33_77 B4_6 B9_6 B10_6 -127.4(6) . . . . ?
B3_7 B4_6 B9_6 B10_6 -141.8(3) . . . . ?
B5_6 B4_6 B9_6 B10_6 -38.3(2) . . . . ?
C1_6 B4_6 B9_6 B12_6 -62.8(3) . . . . ?
C33_77 B4_6 B9_6 B12_6 -89.7(6) . . . . ?
B3_7 B4_6 B9_6 B12_6 -104.1(3) . . . . ?
B10_6 B4_6 B9_6 B12_6 37.6(2) . . . . ?
B5_6 B4_6 B9_6 B12_6 -0.6(3) . . . . ?
C1_6 B4_6 B9_6 B3_7 41.3(3) . . . . ?
B10_6 B4_6 B9_6 B3_7 141.8(3) . . . . ?
B5_6 B4_6 B9_6 B3_7 103.5(3) . . . . ?
C1_6 B4_6 B10_6 B12_6 62.4(3) . . . . ?
C33_77 B4_6 B10_6 B12_6 3.4(6) . . . . ?
B3_7 B4_6 B10_6 B12_6 -1.9(4) . . . . ?
B9_6 B4_6 B10_6 B12_6 -37.9(2) . . . . ?
B5_6 B4_6 B10_6 B12_6 99.9(3) . . . . ?
C1_6 B4_6 B10_6 B9_6 100.3(2) . . . . ?
C33_77 B4_6 B10_6 B9_6 41.3(6) . . . . ?
B3_7 B4_6 B10_6 B9_6 36.0(3) . . . . ?
B5_6 B4_6 B10_6 B9_6 137.8(2) . . . . ?
C1_6 B4_6 B10_6 B5_6 -37.5(2) . . . . ?
C33_77 B4_6 B10_6 B5_6 -96.5(6) . . . . ?
B3_7 B4_6 B10_6 B5_6 -101.9(3) . . . . ?
B9_6 B4_6 B10_6 B5_6 -137.8(2) . . . . ?
C1_6 B4_6 B10_6 B11_6 0.1(3) . . . . ?
C33_77 B4_6 B10_6 B11_6 -58.9(6) . . . . ?
B3_7 B4_6 B10_6 B11_6 -64.2(4) . . . . ?
B9_6 B4_6 B10_6 B11_6 -100.2(3) . . . . ?
B5_6 B4_6 B10_6 B11_6 37.6(2) . . . . ?
C33_77 B9_6 B10_6 B4_6 -46.1(6) . . . . ?
B8_6 B9_6 B10_6 B4_6 -100.0(2) . . . . ?
B12_6 B9_6 B10_6 B4_6 -137.6(2) . . . . ?
B3_7 B9_6 B10_6 B4_6 -34.0(3) . . . . ?
C33_77 B9_6 B10_6 B12_6 91.5(6) . . . . ?
B8_6 B9_6 B10_6 B12_6 37.6(2) . . . . ?
B4_6 B9_6 B10_6 B12_6 137.6(2) . . . . ?
B3_7 B9_6 B10_6 B12_6 103.6(3) . . . . ?
C33_77 B9_6 B10_6 B5_6 -8.6(6) . . . . ?
B8_6 B9_6 B10_6 B5_6 -62.4(3) . . . . ?
B4_6 B9_6 B10_6 B5_6 37.5(2) . . . . ?
B12_6 B9_6 B10_6 B5_6 -100.1(2) . . . . ?
B3_7 B9_6 B10_6 B5_6 3.5(4) . . . . ?
C33_77 B9_6 B10_6 B11_6 54.1(6) . . . . ?
B8_6 B9_6 B10_6 B11_6 0.3(3) . . . . ?
B4_6 B9_6 B10_6 B11_6 100.2(2) . . . . ?
B12_6 B9_6 B10_6 B11_6 -37.4(2) . . . . ?
B3_7 B9_6 B10_6 B11_6 66.2(3) . . . . ?
C1_6 B5_6 B10_6 B4_6 37.40(19) . . . . ?
B6_6 B5_6 B10_6 B4_6 99.1(2) . . . . ?
B11_6 B5_6 B10_6 B4_6 137.4(2) . . . . ?
C1_6 B5_6 B10_6 B12_6 -63.6(3) . . . . ?
B4_6 B5_6 B10_6 B12_6 -101.0(3) . . . . ?
B6_6 B5_6 B10_6 B12_6 -1.9(3) . . . . ?
B11_6 B5_6 B10_6 B12_6 36.4(3) . . . . ?
C1_6 B5_6 B10_6 B9_6 -0.1(3) . . . . ?
B4_6 B5_6 B10_6 B9_6 -37.5(2) . . . . ?
B6_6 B5_6 B10_6 B9_6 61.5(3) . . . . ?
B11_6 B5_6 B10_6 B9_6 99.9(3) . . . . ?
C1_6 B5_6 B10_6 B11_6 -100.0(2) . . . . ?
B4_6 B5_6 B10_6 B11_6 -137.4(2) . . . . ?
B6_6 B5_6 B10_6 B11_6 -38.3(2) . . . . ?
C1_6 B5_6 B11_6 B12_6 62.6(3) . . . . ?
B4_6 B5_6 B11_6 B12_6 0.5(3) . . . . ?
B6_6 B5_6 B11_6 B12_6 100.2(3) . . . . ?
B10_6 B5_6 B11_6 B12_6 -37.0(2) . . . . ?
C1_6 B5_6 B11_6 B6_6 -37.7(2) . . . . ?
B4_6 B5_6 B11_6 B6_6 -99.7(2) . . . . ?
B10_6 B5_6 B11_6 B6_6 -137.2(2) . . . . ?
C1_6 B5_6 B11_6 B10_6 99.6(2) . . . . ?
B4_6 B5_6 B11_6 B10_6 37.6(2) . . . . ?
B6_6 B5_6 B11_6 B10_6 137.2(2) . . . . ?
C1_6 B5_6 B11_6 B7_6 -0.2(3) . . . . ?
B4_6 B5_6 B11_6 B7_6 -62.3(3) . . . . ?
B6_6 B5_6 B11_6 B7_6 37.4(2) . . . . ?
B10_6 B5_6 B11_6 B7_6 -99.8(3) . . . . ?
C2_7 B6_6 B11_6 B12_6 0.5(5) . . . . ?
C1_6 B6_6 B11_6 B12_6 -63.4(3) . . . . ?
B5_6 B6_6 B11_6 B12_6 -101.2(3) . . . . ?
B7_6 B6_6 B11_6 B12_6 36.4(2) . . . . ?
B22_77 B6_6 B11_6 B12_6 -5.9(13) . . . . ?
C2_7 B6_6 B11_6 B5_6 101.7(4) . . . . ?
C1_6 B6_6 B11_6 B5_6 37.8(2) . . . . ?
B7_6 B6_6 B11_6 B5_6 137.6(2) . . . . ?
B22_77 B6_6 B11_6 B5_6 95.3(13) . . . . ?
C2_7 B6_6 B11_6 B10_6 63.6(5) . . . . ?
C1_6 B6_6 B11_6 B10_6 -0.3(3) . . . . ?
B5_6 B6_6 B11_6 B10_6 -38.1(2) . . . . ?
B7_6 B6_6 B11_6 B10_6 99.5(3) . . . . ?
B22_77 B6_6 B11_6 B10_6 57.2(13) . . . . ?
C2_7 B6_6 B11_6 B7_6 -35.9(4) . . . . ?
C1_6 B6_6 B11_6 B7_6 -99.8(2) . . . . ?
B5_6 B6_6 B11_6 B7_6 -137.6(2) . . . . ?
B22_77 B6_6 B11_6 B7_6 -42.3(13) . . . . ?
B4_6 B10_6 B11_6 B12_6 100.8(3) . . . . ?
B9_6 B10_6 B11_6 B12_6 37.9(2) . . . . ?
B5_6 B10_6 B11_6 B12_6 138.6(2) . . . . ?
B4_6 B10_6 B11_6 B5_6 -37.8(2) . . . . ?
B12_6 B10_6 B11_6 B5_6 -138.6(2) . . . . ?
B9_6 B10_6 B11_6 B5_6 -100.7(2) . . . . ?
B4_6 B10_6 B11_6 B6_6 0.1(3) . . . . ?
B12_6 B10_6 B11_6 B6_6 -100.7(3) . . . . ?
B9_6 B10_6 B11_6 B6_6 -62.9(3) . . . . ?
B5_6 B10_6 B11_6 B6_6 37.9(2) . . . . ?
B4_6 B10_6 B11_6 B7_6 62.6(3) . . . . ?
B12_6 B10_6 B11_6 B7_6 -38.3(2) . . . . ?
B9_6 B10_6 B11_6 B7_6 -0.4(3) . . . . ?
B5_6 B10_6 B11_6 B7_6 100.3(2) . . . . ?
C2_7 B7_6 B11_6 B12_6 -102.8(5) . . . . ?
B8_6 B7_6 B11_6 B12_6 -38.0(2) . . . . ?
B6_6 B7_6 B11_6 B12_6 -139.0(2) . . . . ?
B22_77 B7_6 B11_6 B12_6 -96.2(12) . . . . ?
C2_7 B7_6 B11_6 B5_6 -1.3(5) . . . . ?
B8_6 B7_6 B11_6 B5_6 63.5(3) . . . . ?
B12_6 B7_6 B11_6 B5_6 101.5(3) . . . . ?
B6_6 B7_6 B11_6 B5_6 -37.5(2) . . . . ?
B22_77 B7_6 B11_6 B5_6 5.3(12) . . . . ?
C2_7 B7_6 B11_6 B6_6 36.3(4) . . . . ?
B8_6 B7_6 B11_6 B6_6 101.0(2) . . . . ?
B12_6 B7_6 B11_6 B6_6 139.0(2) . . . . ?
B22_77 B7_6 B11_6 B6_6 42.9(12) . . . . ?
C2_7 B7_6 B11_6 B10_6 -64.4(5) . . . . ?
B8_6 B7_6 B11_6 B10_6 0.4(3) . . . . ?
B12_6 B7_6 B11_6 B10_6 38.4(2) . . . . ?
B6_6 B7_6 B11_6 B10_6 -100.6(2) . . . . ?
B22_77 B7_6 B11_6 B10_6 -57.8(12) . . . . ?
B5_6 B11_6 B12_6 B7_6 -99.4(2) . . . . ?
B6_6 B11_6 B12_6 B7_6 -36.3(2) . . . . ?
B10_6 B11_6 B12_6 B7_6 -136.5(2) . . . . ?
B5_6 B11_6 B12_6 B10_6 37.1(2) . . . . ?
B6_6 B11_6 B12_6 B10_6 100.2(2) . . . . ?
B7_6 B11_6 B12_6 B10_6 136.5(2) . . . . ?
B5_6 B11_6 B12_6 B9_6 -0.9(3) . . . . ?
B6_6 B11_6 B12_6 B9_6 62.1(3) . . . . ?
B10_6 B11_6 B12_6 B9_6 -38.1(2) . . . . ?
B7_6 B11_6 B12_6 B9_6 98.5(3) . . . . ?
B5_6 B11_6 B12_6 B8_6 -62.8(3) . . . . ?
B6_6 B11_6 B12_6 B8_6 0.3(3) . . . . ?
B10_6 B11_6 B12_6 B8_6 -99.9(3) . . . . ?
B7_6 B11_6 B12_6 B8_6 36.6(2) . . . . ?
C2_7 B7_6 B12_6 B11_6 98.9(6) . . . . ?
B8_6 B7_6 B12_6 B11_6 138.5(2) . . . . ?
B6_6 B7_6 B12_6 B11_6 36.6(2) . . . . ?
B22_77 B7_6 B12_6 B11_6 99.8(14) . . . . ?
C2_7 B7_6 B12_6 B10_6 59.4(6) . . . . ?
B8_6 B7_6 B12_6 B10_6 99.0(3) . . . . ?
B6_6 B7_6 B12_6 B10_6 -2.9(4) . . . . ?
B22_77 B7_6 B12_6 B10_6 60.3(14) . . . . ?
B11_6 B7_6 B12_6 B10_6 -39.5(3) . . . . ?
C2_7 B7_6 B12_6 B9_6 -3.6(6) . . . . ?
B8_6 B7_6 B12_6 B9_6 35.9(2) . . . . ?
B6_6 B7_6 B12_6 B9_6 -65.9(3) . . . . ?
B22_77 B7_6 B12_6 B9_6 -2.7(14) . . . . ?
B11_6 B7_6 B12_6 B9_6 -102.5(3) . . . . ?
C2_7 B7_6 B12_6 B8_6 -39.5(6) . . . . ?
B6_6 B7_6 B12_6 B8_6 -101.9(3) . . . . ?
B22_77 B7_6 B12_6 B8_6 -38.6(14) . . . . ?
B11_6 B7_6 B12_6 B8_6 -138.5(2) . . . . ?
B4_6 B10_6 B12_6 B11_6 -99.7(2) . . . . ?
B9_6 B10_6 B12_6 B11_6 -137.5(2) . . . . ?
B5_6 B10_6 B12_6 B11_6 -36.6(2) . . . . ?
B4_6 B10_6 B12_6 B7_6 -60.1(4) . . . . ?
B9_6 B10_6 B12_6 B7_6 -97.9(3) . . . . ?
B5_6 B10_6 B12_6 B7_6 3.0(4) . . . . ?
B11_6 B10_6 B12_6 B7_6 39.6(3) . . . . ?
B4_6 B10_6 B12_6 B9_6 37.8(2) . . . . ?
B5_6 B10_6 B12_6 B9_6 100.8(2) . . . . ?
B11_6 B10_6 B12_6 B9_6 137.5(2) . . . . ?
B4_6 B10_6 B12_6 B8_6 2.0(3) . . . . ?
B9_6 B10_6 B12_6 B8_6 -35.8(2) . . . . ?
B5_6 B10_6 B12_6 B8_6 65.0(3) . . . . ?
B11_6 B10_6 B12_6 B8_6 101.7(3) . . . . ?
C33_77 B9_6 B12_6 B11_6 -62.1(6) . . . . ?
B8_6 B9_6 B12_6 B11_6 -100.5(3) . . . . ?
B4_6 B9_6 B12_6 B11_6 1.0(3) . . . . ?
B10_6 B9_6 B12_6 B11_6 38.5(2) . . . . ?
B3_7 B9_6 B12_6 B11_6 -61.6(4) . . . . ?
C33_77 B9_6 B12_6 B7_6 2.3(7) . . . . ?
B8_6 B9_6 B12_6 B7_6 -36.1(2) . . . . ?
B4_6 B9_6 B12_6 B7_6 65.3(3) . . . . ?
B10_6 B9_6 B12_6 B7_6 102.9(3) . . . . ?
B3_7 B9_6 B12_6 B7_6 2.8(4) . . . . ?
C33_77 B9_6 B12_6 B10_6 -100.6(6) . . . . ?
B8_6 B9_6 B12_6 B10_6 -139.0(2) . . . . ?
B4_6 B9_6 B12_6 B10_6 -37.6(2) . . . . ?
B3_7 B9_6 B12_6 B10_6 -100.1(3) . . . . ?
C33_77 B9_6 B12_6 B8_6 38.4(6) . . . . ?
B4_6 B9_6 B12_6 B8_6 101.4(2) . . . . ?
B10_6 B9_6 B12_6 B8_6 139.0(2) . . . . ?
B3_7 B9_6 B12_6 B8_6 38.9(3) . . . . ?
C33_77 B8_6 B12_6 B11_6 56.9(7) . . . . ?
B22_77 B8_6 B12_6 B11_6 6.1(14) . . . . ?
B9_6 B8_6 B12_6 B11_6 100.8(3) . . . . ?
B7_6 B8_6 B12_6 B11_6 -37.7(2) . . . . ?
C2_7 B8_6 B12_6 B11_6 -1.0(5) . . . . ?
B3_7 B8_6 B12_6 B11_6 63.0(4) . . . . ?
C33_77 B8_6 B12_6 B7_6 94.6(7) . . . . ?
B22_77 B8_6 B12_6 B7_6 43.8(13) . . . . ?
B9_6 B8_6 B12_6 B7_6 138.5(2) . . . . ?
C2_7 B8_6 B12_6 B7_6 36.8(4) . . . . ?
B3_7 B8_6 B12_6 B7_6 100.7(3) . . . . ?
C33_77 B8_6 B12_6 B10_6 -7.4(7) . . . . ?
B22_77 B8_6 B12_6 B10_6 -58.3(14) . . . . ?
B9_6 B8_6 B12_6 B10_6 36.5(2) . . . . ?
B7_6 B8_6 B12_6 B10_6 -102.1(3) . . . . ?
C2_7 B8_6 B12_6 B10_6 -65.3(5) . . . . ?
B3_7 B8_6 B12_6 B10_6 -1.4(4) . . . . ?
C33_77 B8_6 B12_6 B9_6 -43.9(7) . . . . ?
B22_77 B8_6 B12_6 B9_6 -94.7(13) . . . . ?
B7_6 B8_6 B12_6 B9_6 -138.5(2) . . . . ?
C2_7 B8_6 B12_6 B9_6 -101.7(4) . . . . ?
B3_7 B8_6 B12_6 B9_6 -37.8(3) . . . . ?
B8_6 B7_6 C2_7 C3_7 103.5(11) . . . . ?
B12_6 B7_6 C2_7 C3_7 143.2(8) . . . . ?
B6_6 B7_6 C2_7 C3_7 -117.3(10) . . . . ?
B11_6 B7_6 C2_7 C3_7 -154.1(8) . . . . ?
B8_6 B7_6 C2_7 B6_6 -139.2(4) . . . . ?
B12_6 B7_6 C2_7 B6_6 -99.5(4) . . . . ?
B11_6 B7_6 C2_7 B6_6 -36.8(3) . . . . ?
B8_6 B7_6 C2_7 C1_6 -100.1(5) . . . . ?
B12_6 B7_6 C2_7 C1_6 -60.4(7) . . . . ?
B6_6 B7_6 C2_7 C1_6 39.1(5) . . . . ?
B11_6 B7_6 C2_7 C1_6 2.3(7) . . . . ?
B12_6 B7_6 C2_7 B8_6 39.7(5) . . . . ?
B6_6 B7_6 C2_7 B8_6 139.2(4) . . . . ?
B11_6 B7_6 C2_7 B8_6 102.4(4) . . . . ?
B8_6 B7_6 C2_7 B3_7 -36.5(6) . . . . ?
B12_6 B7_6 C2_7 B3_7 3.2(10) . . . . ?
B6_6 B7_6 C2_7 B3_7 102.6(9) . . . . ?
B11_6 B7_6 C2_7 B3_7 65.9(9) . . . . ?
C1_6 B6_6 C2_7 C3_7 -109.8(12) . . . . ?
B5_6 B6_6 C2_7 C3_7 -146.1(9) . . . . ?
B7_6 B6_6 C2_7 C3_7 113.5(11) . . . . ?
B11_6 B6_6 C2_7 C3_7 150.6(9) . . . . ?
C1_6 B6_6 C2_7 B7_6 136.6(4) . . . . ?
B5_6 B6_6 C2_7 B7_6 100.3(3) . . . . ?
B11_6 B6_6 C2_7 B7_6 37.0(3) . . . . ?
B5_6 B6_6 C2_7 C1_6 -36.3(4) . . . . ?
B7_6 B6_6 C2_7 C1_6 -136.6(4) . . . . ?
B11_6 B6_6 C2_7 C1_6 -99.6(4) . . . . ?
C1_6 B6_6 C2_7 B8_6 98.4(5) . . . . ?
B5_6 B6_6 C2_7 B8_6 62.1(7) . . . . ?
B7_6 B6_6 C2_7 B8_6 -38.2(5) . . . . ?
B11_6 B6_6 C2_7 B8_6 -1.2(7) . . . . ?
C1_6 B6_6 C2_7 B3_7 31.7(6) . . . . ?
B5_6 B6_6 C2_7 B3_7 -4.6(9) . . . . ?
B7_6 B6_6 C2_7 B3_7 -105.0(8) . . . . ?
B11_6 B6_6 C2_7 B3_7 -67.9(9) . . . . ?
B1_4 C1_6 C2_7 C3_7 8.7(10) . . . . ?
B6_6 C1_6 C2_7 C3_7 116.2(9) . . . . ?
B5_6 C1_6 C2_7 C3_7 154.2(7) . . . . ?
B4_6 C1_6 C2_7 C3_7 -139.4(7) . . . . ?
B3_7 C1_6 C2_7 C3_7 -98.8(9) . . . . ?
B1_4 C1_6 C2_7 B7_6 -148.1(5) . . . . ?
B6_6 C1_6 C2_7 B7_6 -40.6(4) . . . . ?
B5_6 C1_6 C2_7 B7_6 -2.5(7) . . . . ?
B4_6 C1_6 C2_7 B7_6 63.8(6) . . . . ?
B3_7 C1_6 C2_7 B7_6 104.4(7) . . . . ?
B1_4 C1_6 C2_7 B6_6 -107.5(4) . . . . ?
B5_6 C1_6 C2_7 B6_6 38.1(4) . . . . ?
B4_6 C1_6 C2_7 B6_6 104.4(3) . . . . ?
B3_7 C1_6 C2_7 B6_6 145.0(6) . . . . ?
B1_4 C1_6 C2_7 B8_6 146.9(5) . . . . ?
B6_6 C1_6 C2_7 B8_6 -105.6(8) . . . . ?
B5_6 C1_6 C2_7 B8_6 -67.5(7) . . . . ?
B4_6 C1_6 C2_7 B8_6 -1.2(8) . . . . ?
B3_7 C1_6 C2_7 B8_6 39.4(5) . . . . ?
B1_4 C1_6 C2_7 B3_7 107.5(4) . . . . ?
B6_6 C1_6 C2_7 B3_7 -145.0(6) . . . . ?
B5_6 C1_6 C2_7 B3_7 -106.9(4) . . . . ?
B4_6 C1_6 C2_7 B3_7 -40.6(5) . . . . ?
B9_6 B8_6 C2_7 C3_7 143.6(6) . . . . ?
B7_6 B8_6 C2_7 C3_7 -115.8(8) . . . . ?
B12_6 B8_6 C2_7 C3_7 -153.5(6) . . . . ?
B3_7 B8_6 C2_7 C3_7 103.0(9) . . . . ?
B9_6 B8_6 C2_7 B7_6 -100.7(4) . . . . ?
B12_6 B8_6 C2_7 B7_6 -37.7(4) . . . . ?
B3_7 B8_6 C2_7 B7_6 -141.2(6) . . . . ?
B9_6 B8_6 C2_7 B6_6 -61.6(7) . . . . ?
B7_6 B8_6 C2_7 B6_6 39.0(5) . . . . ?
B12_6 B8_6 C2_7 B6_6 1.3(7) . . . . ?
B3_7 B8_6 C2_7 B6_6 -102.1(8) . . . . ?
B9_6 B8_6 C2_7 C1_6 2.4(8) . . . . ?
B7_6 B8_6 C2_7 C1_6 103.0(8) . . . . ?
B12_6 B8_6 C2_7 C1_6 65.3(7) . . . . ?
B3_7 B8_6 C2_7 C1_6 -38.2(5) . . . . ?
B9_6 B8_6 C2_7 B3_7 40.5(5) . . . . ?
B7_6 B8_6 C2_7 B3_7 141.2(6) . . . . ?
B12_6 B8_6 C2_7 B3_7 103.5(4) . . . . ?
B1_4 C1_6 B3_7 B4_6 115.3(3) . . . . ?
B6_6 C1_6 B3_7 B4_6 -103.0(2) . . . . ?
B5_6 C1_6 B3_7 B4_6 -34.4(3) . . . . ?
C2_7 C1_6 B3_7 B4_6 -135.5(6) . . . . ?
B1_4 C1_6 B3_7 B9_6 155.3(3) . . . . ?
B6_6 C1_6 B3_7 B9_6 -63.1(4) . . . . ?
B5_6 C1_6 B3_7 B9_6 5.5(4) . . . . ?
B4_6 C1_6 B3_7 B9_6 40.0(3) . . . . ?
C2_7 C1_6 B3_7 B9_6 -95.5(6) . . . . ?
B1_4 C1_6 B3_7 C2_7 -109.2(6) . . . . ?
B6_6 C1_6 B3_7 C2_7 32.5(6) . . . . ?
B5_6 C1_6 B3_7 C2_7 101.1(6) . . . . ?
B4_6 C1_6 B3_7 C2_7 135.5(6) . . . . ?
B1_4 C1_6 B3_7 B8_6 -145.6(3) . . . . ?
B6_6 C1_6 B3_7 B8_6 -3.9(5) . . . . ?
B5_6 C1_6 B3_7 B8_6 64.7(4) . . . . ?
B4_6 C1_6 B3_7 B8_6 99.1(4) . . . . ?
C2_7 C1_6 B3_7 B8_6 -36.4(6) . . . . ?
B10_6 B4_6 B3_7 C1_6 98.1(3) . . . . ?
B9_6 B4_6 B3_7 C1_6 133.5(3) . . . . ?
B5_6 B4_6 B3_7 C1_6 32.4(2) . . . . ?
C1_6 B4_6 B3_7 B9_6 -133.5(3) . . . . ?
B10_6 B4_6 B3_7 B9_6 -35.4(3) . . . . ?
B5_6 B4_6 B3_7 B9_6 -101.1(3) . . . . ?
C1_6 B4_6 B3_7 C2_7 -37.7(6) . . . . ?
B10_6 B4_6 B3_7 C2_7 60.4(7) . . . . ?
B9_6 B4_6 B3_7 C2_7 95.8(6) . . . . ?
B5_6 B4_6 B3_7 C2_7 -5.3(7) . . . . ?
C1_6 B4_6 B3_7 B8_6 -97.0(3) . . . . ?
B10_6 B4_6 B3_7 B8_6 1.1(4) . . . . ?
B9_6 B4_6 B3_7 B8_6 36.5(3) . . . . ?
B5_6 B4_6 B3_7 B8_6 -64.6(4) . . . . ?
B8_6 B9_6 B3_7 C1_6 97.2(3) . . . . ?
B4_6 B9_6 B3_7 C1_6 -39.7(3) . . . . ?
B10_6 B9_6 B3_7 C1_6 -5.4(4) . . . . ?
B12_6 B9_6 B3_7 C1_6 58.6(4) . . . . ?
B8_6 B9_6 B3_7 B4_6 136.9(3) . . . . ?
B10_6 B9_6 B3_7 B4_6 34.3(3) . . . . ?
B12_6 B9_6 B3_7 B4_6 98.3(3) . . . . ?
B8_6 B9_6 B3_7 C2_7 37.7(6) . . . . ?
B4_6 B9_6 B3_7 C2_7 -99.2(6) . . . . ?
B10_6 B9_6 B3_7 C2_7 -64.9(7) . . . . ?
B12_6 B9_6 B3_7 C2_7 -1.0(7) . . . . ?
B4_6 B9_6 B3_7 B8_6 -136.9(3) . . . . ?
B10_6 B9_6 B3_7 B8_6 -102.6(3) . . . . ?
B12_6 B9_6 B3_7 B8_6 -38.6(3) . . . . ?
C3_7 C2_7 B3_7 C1_6 115.0(10) . . . . ?
B7_6 C2_7 B3_7 C1_6 -100.4(8) . . . . ?
B6_6 C2_7 B3_7 C1_6 -32.0(6) . . . . ?
B8_6 C2_7 B3_7 C1_6 -136.7(6) . . . . ?
C3_7 C2_7 B3_7 B4_6 153.2(7) . . . . ?
B7_6 C2_7 B3_7 B4_6 -62.3(9) . . . . ?
B6_6 C2_7 B3_7 B4_6 6.2(10) . . . . ?
C1_6 C2_7 B3_7 B4_6 38.1(5) . . . . ?
B8_6 C2_7 B3_7 B4_6 -98.6(5) . . . . ?
C3_7 C2_7 B3_7 B9_6 -145.9(8) . . . . ?
B7_6 C2_7 B3_7 B9_6 -1.4(10) . . . . ?
B6_6 C2_7 B3_7 B9_6 67.1(9) . . . . ?
C1_6 C2_7 B3_7 B9_6 99.0(5) . . . . ?
B8_6 C2_7 B3_7 B9_6 -37.7(5) . . . . ?
C3_7 C2_7 B3_7 B8_6 -108.3(10) . . . . ?
B7_6 C2_7 B3_7 B8_6 36.3(6) . . . . ?
B6_6 C2_7 B3_7 B8_6 104.7(8) . . . . ?
C1_6 C2_7 B3_7 B8_6 136.7(6) . . . . ?
B9_6 B8_6 B3_7 C1_6 -98.0(4) . . . . ?
B7_6 B8_6 B3_7 C1_6 2.8(5) . . . . ?
C2_7 B8_6 B3_7 C1_6 36.7(6) . . . . ?
B12_6 B8_6 B3_7 C1_6 -60.5(4) . . . . ?
B9_6 B8_6 B3_7 B4_6 -37.4(3) . . . . ?
B7_6 B8_6 B3_7 B4_6 63.5(4) . . . . ?
C2_7 B8_6 B3_7 B4_6 97.4(6) . . . . ?
B12_6 B8_6 B3_7 B4_6 0.2(4) . . . . ?
B7_6 B8_6 B3_7 B9_6 100.8(3) . . . . ?
C2_7 B8_6 B3_7 B9_6 134.7(6) . . . . ?
B12_6 B8_6 B3_7 B9_6 37.6(3) . . . . ?
B9_6 B8_6 B3_7 C2_7 -134.7(6) . . . . ?
B7_6 B8_6 B3_7 C2_7 -33.9(6) . . . . ?
B12_6 B8_6 B3_7 C2_7 -97.2(6) . . . . ?
B1_5 C1_6 B22_77 C33_77 104.8(18) . . . . ?
B6_6 C1_6 B22_77 C33_77 -133(2) . . . . ?
B5_6 C1_6 B22_77 C33_77 -90.3(16) . . . . ?
B4_6 C1_6 B22_77 C33_77 -25.0(19) . . . . ?
B1_5 C1_6 B22_77 B8_6 138(2) . . . . ?
C33_77 C1_6 B22_77 B8_6 33.2(14) . . . . ?
B6_6 C1_6 B22_77 B8_6 -100(3) . . . . ?
B5_6 C1_6 B22_77 B8_6 -57(2) . . . . ?
B4_6 C1_6 B22_77 B8_6 8(3) . . . . ?
B1_5 C1_6 B22_77 B7_6 -155.6(13) . . . . ?
C33_77 C1_6 B22_77 B7_6 100(3) . . . . ?
B6_6 C1_6 B22_77 B7_6 -33.4(11) . . . . ?
B5_6 C1_6 B22_77 B7_6 9(2) . . . . ?
B4_6 C1_6 B22_77 B7_6 74.5(16) . . . . ?
B1_5 C1_6 B22_77 B6_6 -122.3(11) . . . . ?
C33_77 C1_6 B22_77 B6_6 133(2) . . . . ?
B5_6 C1_6 B22_77 B6_6 42.7(10) . . . . ?
B4_6 C1_6 B22_77 B6_6 107.9(6) . . . . ?
B9_6 B8_6 B22_77 C33_77 29.8(18) . . . . ?
B7_6 B8_6 B22_77 C33_77 134(2) . . . . ?
B12_6 B8_6 B22_77 C33_77 92.1(15) . . . . ?
C33_77 B8_6 B22_77 C1_6 -36.6(16) . . . . ?
B9_6 B8_6 B22_77 C1_6 -7(3) . . . . ?
B7_6 B8_6 B22_77 C1_6 97(2) . . . . ?
B12_6 B8_6 B22_77 C1_6 55(2) . . . . ?
C33_77 B8_6 B22_77 B7_6 -134(2) . . . . ?
B9_6 B8_6 B22_77 B7_6 -104.1(7) . . . . ?
B12_6 B8_6 B22_77 B7_6 -41.8(10) . . . . ?
C33_77 B8_6 B22_77 B6_6 -102(3) . . . . ?
B9_6 B8_6 B22_77 B6_6 -72.4(19) . . . . ?
B7_6 B8_6 B22_77 B6_6 31.7(12) . . . . ?
B12_6 B8_6 B22_77 B6_6 -10(2) . . . . ?
B8_6 B7_6 B22_77 C33_77 -40(2) . . . . ?
B12_6 B7_6 B22_77 C33_77 2(3) . . . . ?
B6_6 B7_6 B22_77 C33_77 106(3) . . . . ?
B11_6 B7_6 B22_77 C33_77 63(3) . . . . ?
B8_6 B7_6 B22_77 C1_6 -111.8(19) . . . . ?
B12_6 B7_6 B22_77 C1_6 -70.0(18) . . . . ?
B6_6 B7_6 B22_77 C1_6 33.5(13) . . . . ?
B11_6 B7_6 B22_77 C1_6 -8.9(19) . . . . ?
B12_6 B7_6 B22_77 B8_6 41.8(11) . . . . ?
B6_6 B7_6 B22_77 B8_6 145.2(14) . . . . ?
B11_6 B7_6 B22_77 B8_6 102.9(9) . . . . ?
B8_6 B7_6 B22_77 B6_6 -145.2(14) . . . . ?
B12_6 B7_6 B22_77 B6_6 -103.5(6) . . . . ?
B11_6 B7_6 B22_77 B6_6 -42.4(8) . . . . ?
C1_6 B6_6 B22_77 C33_77 47(2) . . . . ?
B5_6 B6_6 B22_77 C33_77 9(3) . . . . ?
B7_6 B6_6 B22_77 C33_77 -96(3) . . . . ?
B11_6 B6_6 B22_77 C33_77 -53(3) . . . . ?
B5_6 B6_6 B22_77 C1_6 -38.4(12) . . . . ?
B7_6 B6_6 B22_77 C1_6 -142.7(14) . . . . ?
B11_6 B6_6 B22_77 C1_6 -100.1(10) . . . . ?
C1_6 B6_6 B22_77 B8_6 110(2) . . . . ?
B5_6 B6_6 B22_77 B8_6 72(2) . . . . ?
B7_6 B6_6 B22_77 B8_6 -32.4(15) . . . . ?
B11_6 B6_6 B22_77 B8_6 10(2) . . . . ?
C1_6 B6_6 B22_77 B7_6 142.7(14) . . . . ?
B5_6 B6_6 B22_77 B7_6 104.3(6) . . . . ?
B11_6 B6_6 B22_77 B7_6 42.6(9) . . . . ?
C1_6 B22_77 C33_77 B8_6 145.4(15) . . . . ?
B7_6 B22_77 C33_77 B8_6 40.7(18) . . . . ?
B6_6 B22_77 C33_77 B8_6 103(3) . . . . ?
C1_6 B22_77 C33_77 C31_77 -108.9(15) . . . . ?
B8_6 B22_77 C33_77 C31_77 105.7(16) . . . . ?
B7_6 B22_77 C33_77 C31_77 146.4(15) . . . . ?
B6_6 B22_77 C33_77 C31_77 -151.4(18) . . . . ?
C1_6 B22_77 C33_77 B9_6 104(2) . . . . ?
B8_6 B22_77 C33_77 B9_6 -41(2) . . . . ?
B7_6 B22_77 C33_77 B9_6 -1(4) . . . . ?
B6_6 B22_77 C33_77 B9_6 62(4) . . . . ?
B8_6 B22_77 C33_77 C1_6 -145.4(15) . . . . ?
B7_6 B22_77 C33_77 C1_6 -105(2) . . . . ?
B6_6 B22_77 C33_77 C1_6 -42.4(19) . . . . ?
C1_6 B22_77 C33_77 B4_6 27(2) . . . . ?
B8_6 B22_77 C33_77 B4_6 -118.1(15) . . . . ?
B7_6 B22_77 C33_77 B4_6 -77(3) . . . . ?
B6_6 B22_77 C33_77 B4_6 -15(4) . . . . ?
B9_6 B8_6 C33_77 B22_77 -146(2) . . . . ?
B7_6 B8_6 C33_77 B22_77 -41(2) . . . . ?
B12_6 B8_6 C33_77 B22_77 -102(2) . . . . ?
B22_77 B8_6 C33_77 C31_77 -108(2) . . . . ?
B9_6 B8_6 C33_77 C31_77 106.4(12) . . . . ?
B7_6 B8_6 C33_77 C31_77 -148.6(10) . . . . ?
B12_6 B8_6 C33_77 C31_77 150.4(9) . . . . ?
B22_77 B8_6 C33_77 B9_6 146(2) . . . . ?
B7_6 B8_6 C33_77 B9_6 105.0(4) . . . . ?
B12_6 B8_6 C33_77 B9_6 44.0(5) . . . . ?
B22_77 B8_6 C33_77 C1_6 39(2) . . . . ?
B9_6 B8_6 C33_77 C1_6 -106.9(13) . . . . ?
B7_6 B8_6 C33_77 C1_6 -1.9(13) . . . . ?
B12_6 B8_6 C33_77 C1_6 -62.8(13) . . . . ?
B22_77 B8_6 C33_77 B4_6 113(2) . . . . ?
B9_6 B8_6 C33_77 B4_6 -32.6(8) . . . . ?
B7_6 B8_6 C33_77 B4_6 72.4(11) . . . . ?
B12_6 B8_6 C33_77 B4_6 11.4(12) . . . . ?
B8_6 B9_6 C33_77 B22_77 43(3) . . . . ?
B4_6 B9_6 C33_77 B22_77 -107(3) . . . . ?
B10_6 B9_6 C33_77 B22_77 -62(3) . . . . ?
B12_6 B9_6 C33_77 B22_77 -1(3) . . . . ?
B4_6 B9_6 C33_77 B8_6 -149.4(7) . . . . ?
B10_6 B9_6 C33_77 B8_6 -104.6(5) . . . . ?
B12_6 B9_6 C33_77 B8_6 -43.8(6) . . . . ?
B8_6 B9_6 C33_77 C31_77 -104.4(12) . . . . ?
B4_6 B9_6 C33_77 C31_77 106.3(11) . . . . ?
B10_6 B9_6 C33_77 C31_77 151.0(9) . . . . ?
B12_6 B9_6 C33_77 C31_77 -148.2(10) . . . . ?
B8_6 B9_6 C33_77 C1_6 120.0(11) . . . . ?
B4_6 B9_6 C33_77 C1_6 -29.4(6) . . . . ?
B10_6 B9_6 C33_77 C1_6 15.4(9) . . . . ?
B12_6 B9_6 C33_77 C1_6 76.1(8) . . . . ?
B8_6 B9_6 C33_77 B4_6 149.4(7) . . . . ?
B10_6 B9_6 C33_77 B4_6 44.8(4) . . . . ?
B12_6 B9_6 C33_77 B4_6 105.5(4) . . . . ?
B1_5 C1_6 C33_77 B22_77 -107(2) . . . . ?
B6_6 C1_6 C33_77 B22_77 42(2) . . . . ?
B5_6 C1_6 C33_77 B22_77 106(2) . . . . ?
B4_6 C1_6 C33_77 B22_77 152(2) . . . . ?
B22_77 C1_6 C33_77 B8_6 -42(2) . . . . ?
B1_5 C1_6 C33_77 B8_6 -148.3(13) . . . . ?
B6_6 C1_6 C33_77 B8_6 1.0(13) . . . . ?
B5_6 C1_6 C33_77 B8_6 64.7(13) . . . . ?
B4_6 C1_6 C33_77 B8_6 110.8(13) . . . . ?
B22_77 C1_6 C33_77 C31_77 104(2) . . . . ?
B1_5 C1_6 C33_77 C31_77 -3.0(17) . . . . ?
B6_6 C1_6 C33_77 C31_77 146.3(10) . . . . ?
B5_6 C1_6 C33_77 C31_77 -150.0(10) . . . . ?
B4_6 C1_6 C33_77 C31_77 -103.8(12) . . . . ?
B22_77 C1_6 C33_77 B9_6 -122(2) . . . . ?
B1_5 C1_6 C33_77 B9_6 131.1(11) . . . . ?
B6_6 C1_6 C33_77 B9_6 -79.6(9) . . . . ?
B5_6 C1_6 C33_77 B9_6 -15.9(10) . . . . ?
B4_6 C1_6 C33_77 B9_6 30.3(7) . . . . ?
B22_77 C1_6 C33_77 B4_6 -152(2) . . . . ?
B1_5 C1_6 C33_77 B4_6 100.8(10) . . . . ?
B6_6 C1_6 C33_77 B4_6 -109.9(3) . . . . ?
B5_6 C1_6 C33_77 B4_6 -46.1(4) . . . . ?
C1_6 B4_6 C33_77 B22_77 -29(2) . . . . ?
B10_6 B4_6 C33_77 B22_77 76(3) . . . . ?
B9_6 B4_6 C33_77 B22_77 121(3) . . . . ?
B5_6 B4_6 C33_77 B22_77 15(3) . . . . ?
C1_6 B4_6 C33_77 B8_6 -115.1(13) . . . . ?
B10_6 B4_6 C33_77 B8_6 -10.2(12) . . . . ?
B9_6 B4_6 C33_77 B8_6 34.2(9) . . . . ?
B5_6 B4_6 C33_77 B8_6 -71.9(12) . . . . ?
C1_6 B4_6 C33_77 C31_77 107.0(11) . . . . ?
B10_6 B4_6 C33_77 C31_77 -148.1(9) . . . . ?
B9_6 B4_6 C33_77 C31_77 -103.7(12) . . . . ?
B5_6 B4_6 C33_77 C31_77 150.2(9) . . . . ?
C1_6 B4_6 C33_77 B9_6 -149.3(6) . . . . ?
B10_6 B4_6 C33_77 B9_6 -44.4(5) . . . . ?
B5_6 B4_6 C33_77 B9_6 -106.1(4) . . . . ?
B10_6 B4_6 C33_77 C1_6 104.9(3) . . . . ?
B9_6 B4_6 C33_77 C1_6 149.3(6) . . . . ?
B5_6 B4_6 C33_77 C1_6 43.2(4) . . . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.090




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9tBuCN
_database_code_depnum_ccdc_archive 'CCDC 2172394'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H30 B Br N2, 0.5(C6 H6)'
_chemical_formula_sum            'C28 H33 B Br N2'
_chemical_formula_weight         488.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.1820(4)
_cell_length_b                   9.74140(10)
_cell_length_c                   13.08270(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.9230(10)
_cell_angle_gamma                90
_cell_volume                     4981.80(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27690
_cell_measurement_theta_min      2.2490
_cell_measurement_theta_max      74.7310

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.365
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44516
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4870
_reflns_number_gt                4506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+8.3889P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4870
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.33858(6) 0.4152(2) 0.79201(17) 0.0246(4) Uani 1 1 d . . . . .
C1_1 C 0.34222(5) 0.3205(2) 0.89325(15) 0.0245(4) Uani 1 1 d . . . . .
Br1_1 Br 0.29455(2) 0.54541(2) 0.79704(2) 0.02972(9) Uani 1 1 d . . . . .
C2_1 C 0.32162(5) 0.3303(2) 0.97604(15) 0.0290(4) Uani 1 1 d . . . . .
H2_1 H 0.303999 0.397454 0.974002 0.035 Uiso 1 1 calc R U . . .
C3_1 C 0.32603(6) 0.2450(2) 1.06157(16) 0.0323(5) Uani 1 1 d . . . . .
H3_1 H 0.311704 0.255281 1.116799 0.039 Uiso 1 1 calc R U . . .
C4_1 C 0.35116(6) 0.1460(2) 1.06589(16) 0.0327(5) Uani 1 1 d . . . . .
H4_1 H 0.353879 0.086077 1.123171 0.039 Uiso 1 1 calc R U . . .
C5_1 C 0.37255(5) 0.1344(2) 0.98561(15) 0.0299(4) Uani 1 1 d . . . . .
H5_1 H 0.390074 0.066784 0.988890 0.036 Uiso 1 1 calc R U . . .
C6_1 C 0.36861(5) 0.2207(2) 0.90019(14) 0.0250(4) Uani 1 1 d . . . . .
C7_1 C 0.39246(5) 0.2035(2) 0.81676(15) 0.0251(4) Uani 1 1 d . . . . .
C8_1 C 0.39737(5) 0.0718(2) 0.77750(16) 0.0278(4) Uani 1 1 d . . . . .
H8_1 H 0.385503 -0.003587 0.804519 0.033 Uiso 1 1 calc R U . . .
C9_1 C 0.41916(6) 0.0488(2) 0.70007(16) 0.0306(5) Uani 1 1 d . . . . .
H9_1 H 0.422230 -0.041301 0.674507 0.037 Uiso 1 1 calc R U . . .
C10_1 C 0.43637(5) 0.1585(2) 0.66045(16) 0.0330(5) Uani 1 1 d . . . . .
H10_1 H 0.451107 0.144491 0.606678 0.040 Uiso 1 1 calc R U . . .
C11_1 C 0.43196(5) 0.2895(2) 0.69985(16) 0.0322(5) Uani 1 1 d . . . . .
H11_1 H 0.443986 0.364023 0.672202 0.039 Uiso 1 1 calc R U . . .
C12_1 C 0.41054(5) 0.3154(2) 0.77844(16) 0.0284(4) Uani 1 1 d . . . . .
C13_1 C 0.40490(6) 0.4570(2) 0.82552(18) 0.0330(5) Uani 1 1 d . . . . .
H13_1 H 0.400401 0.435968 0.898197 0.040 Uiso 1 1 calc R U . . .
C14_1 C 0.37055(5) 0.5162(2) 0.77994(16) 0.0275(4) Uani 1 1 d . . . . .
H14A_1 H 0.372480 0.535592 0.706273 0.033 Uiso 1 1 calc R U . . .
H14B_1 H 0.366109 0.604367 0.814309 0.033 Uiso 1 1 calc R U . . .
C1_2 C 0.43494(6) 0.5595(2) 0.83523(19) 0.0377(5) Uani 1 1 d . . . . .
C2_2 C 0.44172(7) 0.6339(3) 0.7331(2) 0.0446(6) Uani 1 1 d . . . . .
H2A_2 H 0.449724 0.567180 0.684071 0.067 Uiso 1 1 calc R U . . .
H2B_2 H 0.459208 0.704833 0.746468 0.067 Uiso 1 1 calc R U . . .
H2C_2 H 0.420507 0.676594 0.704629 0.067 Uiso 1 1 calc R U . . .
C3_2 C 0.46772(6) 0.4898(3) 0.8762(2) 0.0474(6) Uani 1 1 d . . . . .
H3A_2 H 0.474770 0.422479 0.826149 0.071 Uiso 1 1 calc R U . . .
H3B_2 H 0.463816 0.443170 0.940759 0.071 Uiso 1 1 calc R U . . .
H3C_2 H 0.485753 0.558820 0.888233 0.071 Uiso 1 1 calc R U . . .
C4_2 C 0.42594(7) 0.6742(3) 0.9083(2) 0.0507(7) Uani 1 1 d . . . . .
H4A_2 H 0.446015 0.732656 0.923204 0.076 Uiso 1 1 calc R U . . .
H4B_2 H 0.418827 0.634057 0.972170 0.076 Uiso 1 1 calc R U . . .
H4C_2 H 0.407203 0.729372 0.876407 0.076 Uiso 1 1 calc R U . . .
N1_3 N 0.32797(4) 0.32253(17) 0.69527(12) 0.0240(3) Uani 1 1 d . . . . .
N2_3 N 0.29001(5) 0.09227(19) 0.44367(13) 0.0308(4) Uani 1 1 d . . . . .
C3_3 C 0.28794(5) 0.1600(2) 0.61966(16) 0.0285(4) Uani 1 1 d . . . . .
H3_3 H 0.268719 0.102436 0.627410 0.034 Uiso 1 1 calc R U . . .
C4_3 C 0.30324(5) 0.1644(2) 0.52454(15) 0.0263(4) Uani 1 1 d . . . . .
C5_3 C 0.33235(5) 0.2491(2) 0.52217(16) 0.0298(4) Uani 1 1 d . . . . .
H5_3 H 0.344480 0.253329 0.461818 0.036 Uiso 1 1 calc R U . . .
C6_3 C 0.34326(5) 0.3250(2) 0.60579(15) 0.0279(4) Uani 1 1 d . . . . .
H6_3 H 0.362637 0.382636 0.600827 0.033 Uiso 1 1 calc R U . . .
C7_3 C 0.30639(6) 0.0844(2) 0.34728(17) 0.0365(5) Uani 1 1 d . . . . .
H7A_3 H 0.288844 0.076700 0.290471 0.055 Uiso 1 1 calc R U . . .
H7B_3 H 0.321332 0.003655 0.347943 0.055 Uiso 1 1 calc R U . . .
H7C_3 H 0.320003 0.167389 0.338519 0.055 Uiso 1 1 calc R U . . .
C8_3 C 0.26044(6) 0.0034(2) 0.45401(18) 0.0365(5) Uani 1 1 d . . . . .
H8A_3 H 0.252638 -0.033235 0.386658 0.055 Uiso 1 1 calc R U . . .
H8B_3 H 0.241959 0.056386 0.481897 0.055 Uiso 1 1 calc R U . . .
H8C_3 H 0.266888 -0.072676 0.500429 0.055 Uiso 1 1 calc R U . . .
C2_3 C 0.30064(5) 0.2376(2) 0.69970(15) 0.0266(4) Uani 1 1 d . . . . .
H2_3 H 0.289786 0.232091 0.762323 0.032 Uiso 1 1 calc R U . . .
C1_4 C 0.51301(6) 0.1173(3) 0.4588(2) 0.0412(6) Uani 1 1 d . . . . .
H1_4 H 0.521927 0.198218 0.430211 0.049 Uiso 1 1 calc R U . . .
C2_4 C 0.52331(6) 0.0798(3) 0.5574(2) 0.0405(6) Uani 1 1 d . . . . .
H2_4 H 0.539350 0.134640 0.596911 0.049 Uiso 1 1 calc R U . . .
C3_4 C 0.51029(7) -0.0375(3) 0.59883(19) 0.0406(6) Uani 1 1 d . . . . .
H3_4 H 0.517322 -0.063666 0.666999 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 N1_3 1.586(3) . ?
B1_1 C14_1 1.610(3) . ?
B1_1 C1_1 1.612(3) . ?
B1_1 Br1_1 2.146(2) . ?
C1_1 C2_1 1.398(3) . ?
C1_1 C6_1 1.418(3) . ?
C2_1 C3_1 1.395(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.377(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.393(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.399(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.494(3) . ?
C7_1 C8_1 1.400(3) . ?
C7_1 C12_1 1.411(3) . ?
C8_1 C9_1 1.387(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.383(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.392(3) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.394(3) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.533(3) . ?
C13_1 C1_2 1.542(3) . ?
C13_1 C14_1 1.546(3) . ?
C13_1 H13_1 1.0000 . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C1_2 C3_2 1.518(4) . ?
C1_2 C4_2 1.527(3) . ?
C1_2 C2_2 1.559(3) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
N1_3 C6_3 1.351(2) . ?
N1_3 C2_3 1.358(3) . ?
N2_3 C4_3 1.344(3) . ?
N2_3 C7_3 1.456(3) . ?
N2_3 C8_3 1.460(3) . ?
C3_3 C2_3 1.358(3) . ?
C3_3 C4_3 1.418(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.409(3) . ?
C5_3 C6_3 1.365(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C2_3 H2_3 0.9500 . ?
C1_4 C2_4 1.374(4) . ?
C1_4 C3_4 1.383(4) 5_656 ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.378(4) . ?
C2_4 H2_4 0.9500 . ?
C3_4 H3_4 0.9500 . ?

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
N1_3 B1_1 C14_1 115.65(16) . . ?
N1_3 B1_1 C1_1 109.50(17) . . ?
C14_1 B1_1 C1_1 113.88(17) . . ?
N1_3 B1_1 Br1_1 101.15(12) . . ?
C14_1 B1_1 Br1_1 105.90(14) . . ?
C1_1 B1_1 Br1_1 109.82(13) . . ?
C2_1 C1_1 C6_1 117.05(18) . . ?
C2_1 C1_1 B1_1 125.05(18) . . ?
C6_1 C1_1 B1_1 117.89(17) . . ?
C3_1 C2_1 C1_1 122.3(2) . . ?
C3_1 C2_1 H2_1 118.8 . . ?
C1_1 C2_1 H2_1 118.8 . . ?
C4_1 C3_1 C2_1 119.95(19) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 119.4(2) . . ?
C3_1 C4_1 H4_1 120.3 . . ?
C5_1 C4_1 H4_1 120.3 . . ?
C4_1 C5_1 C6_1 121.0(2) . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C5_1 C6_1 C1_1 120.24(18) . . ?
C5_1 C6_1 C7_1 118.39(18) . . ?
C1_1 C6_1 C7_1 121.37(17) . . ?
C8_1 C7_1 C12_1 119.53(18) . . ?
C8_1 C7_1 C6_1 118.67(18) . . ?
C12_1 C7_1 C6_1 121.79(18) . . ?
C9_1 C8_1 C7_1 121.5(2) . . ?
C9_1 C8_1 H8_1 119.2 . . ?
C7_1 C8_1 H8_1 119.2 . . ?
C10_1 C9_1 C8_1 119.3(2) . . ?
C10_1 C9_1 H9_1 120.3 . . ?
C8_1 C9_1 H9_1 120.3 . . ?
C9_1 C10_1 C11_1 119.6(2) . . ?
C9_1 C10_1 H10_1 120.2 . . ?
C11_1 C10_1 H10_1 120.2 . . ?
C10_1 C11_1 C12_1 122.3(2) . . ?
C10_1 C11_1 H11_1 118.8 . . ?
C12_1 C11_1 H11_1 118.8 . . ?
C11_1 C12_1 C7_1 117.71(19) . . ?
C11_1 C12_1 C13_1 124.70(19) . . ?
C7_1 C12_1 C13_1 117.59(18) . . ?
C12_1 C13_1 C1_2 119.07(19) . . ?
C12_1 C13_1 C14_1 109.05(17) . . ?
C1_2 C13_1 C14_1 115.43(18) . . ?
C12_1 C13_1 H13_1 103.7 . . ?
C1_2 C13_1 H13_1 103.7 . . ?
C14_1 C13_1 H13_1 103.7 . . ?
C13_1 C14_1 B1_1 113.37(17) . . ?
C13_1 C14_1 H14A_1 108.9 . . ?
B1_1 C14_1 H14A_1 108.9 . . ?
C13_1 C14_1 H14B_1 108.9 . . ?
B1_1 C14_1 H14B_1 108.9 . . ?
H14A_1 C14_1 H14B_1 107.7 . . ?
C3_2 C1_2 C4_2 109.4(2) . . ?
C3_2 C1_2 C13_1 111.2(2) . . ?
C4_2 C1_2 C13_1 108.52(19) . . ?
C3_2 C1_2 C2_2 108.7(2) . . ?
C4_2 C1_2 C2_2 104.8(2) . . ?
C13_1 C1_2 C2_2 113.9(2) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C6_3 N1_3 C2_3 116.47(17) . . ?
C6_3 N1_3 B1_1 124.99(17) . . ?
C2_3 N1_3 B1_1 118.49(16) . . ?
C4_3 N2_3 C7_3 122.72(19) . . ?
C4_3 N2_3 C8_3 120.19(18) . . ?
C7_3 N2_3 C8_3 116.64(18) . . ?
C2_3 C3_3 C4_3 120.34(19) . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C4_3 C3_3 H3_3 119.8 . . ?
N2_3 C4_3 C5_3 123.89(19) . . ?
N2_3 C4_3 C3_3 120.75(19) . . ?
C5_3 C4_3 C3_3 115.36(18) . . ?
C6_3 C5_3 C4_3 120.60(19) . . ?
C6_3 C5_3 H5_3 119.7 . . ?
C4_3 C5_3 H5_3 119.7 . . ?
N1_3 C6_3 C5_3 123.47(19) . . ?
N1_3 C6_3 H6_3 118.3 . . ?
C5_3 C6_3 H6_3 118.3 . . ?
N2_3 C7_3 H7A_3 109.5 . . ?
N2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
N2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
N2_3 C8_3 H8A_3 109.5 . . ?
N2_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
N2_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N1_3 C2_3 C3_3 123.69(18) . . ?
N1_3 C2_3 H2_3 118.2 . . ?
C3_3 C2_3 H2_3 118.2 . . ?
C2_4 C1_4 C3_4 120.2(2) . 5_656 ?
C2_4 C1_4 H1_4 119.9 . . ?
C3_4 C1_4 H1_4 119.9 5_656 . ?
C1_4 C2_4 C3_4 119.8(2) . . ?
C1_4 C2_4 H2_4 120.1 . . ?
C3_4 C2_4 H2_4 120.1 . . ?
C2_4 C3_4 C1_4 120.0(2) . 5_656 ?
C2_4 C3_4 H3_4 120.0 . . ?
C1_4 C3_4 H3_4 120.0 5_656 . ?

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
N1_3 B1_1 C1_1 C2_1 -115.5(2) . . . . ?
C14_1 B1_1 C1_1 C2_1 113.3(2) . . . . ?
Br1_1 B1_1 C1_1 C2_1 -5.3(3) . . . . ?
N1_3 B1_1 C1_1 C6_1 65.6(2) . . . . ?
C14_1 B1_1 C1_1 C6_1 -65.7(2) . . . . ?
Br1_1 B1_1 C1_1 C6_1 175.78(14) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1.1(3) . . . . ?
B1_1 C1_1 C2_1 C3_1 179.9(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.7(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.6(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.8(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.1(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 179.78(19) . . . . ?
C2_1 C1_1 C6_1 C5_1 2.0(3) . . . . ?
B1_1 C1_1 C6_1 C5_1 -178.94(18) . . . . ?
C2_1 C1_1 C6_1 C7_1 -178.91(18) . . . . ?
B1_1 C1_1 C6_1 C7_1 0.1(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 50.0(3) . . . . ?
C1_1 C6_1 C7_1 C8_1 -129.1(2) . . . . ?
C5_1 C6_1 C7_1 C12_1 -128.7(2) . . . . ?
C1_1 C6_1 C7_1 C12_1 52.2(3) . . . . ?
C12_1 C7_1 C8_1 C9_1 -1.3(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 -179.99(18) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.2(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 1.0(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 -0.2(3) . . . . ?
C10_1 C11_1 C12_1 C7_1 -1.2(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 179.4(2) . . . . ?
C8_1 C7_1 C12_1 C11_1 1.9(3) . . . . ?
C6_1 C7_1 C12_1 C11_1 -179.39(18) . . . . ?
C8_1 C7_1 C12_1 C13_1 -178.67(19) . . . . ?
C6_1 C7_1 C12_1 C13_1 0.0(3) . . . . ?
C11_1 C12_1 C13_1 C1_2 -34.3(3) . . . . ?
C7_1 C12_1 C13_1 C1_2 146.4(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 101.1(2) . . . . ?
C7_1 C12_1 C13_1 C14_1 -78.3(2) . . . . ?
C12_1 C13_1 C14_1 B1_1 54.3(2) . . . . ?
C1_2 C13_1 C14_1 B1_1 -168.52(18) . . . . ?
N1_3 B1_1 C14_1 C13_1 -96.8(2) . . . . ?
C1_1 B1_1 C14_1 C13_1 31.4(2) . . . . ?
Br1_1 B1_1 C14_1 C13_1 152.16(15) . . . . ?
C12_1 C13_1 C1_2 C3_2 -44.8(3) . . . . ?
C14_1 C13_1 C1_2 C3_2 -177.5(2) . . . . ?
C12_1 C13_1 C1_2 C4_2 -165.2(2) . . . . ?
C14_1 C13_1 C1_2 C4_2 62.1(3) . . . . ?
C12_1 C13_1 C1_2 C2_2 78.5(3) . . . . ?
C14_1 C13_1 C1_2 C2_2 -54.2(3) . . . . ?
C14_1 B1_1 N1_3 C6_3 -1.1(3) . . . . ?
C1_1 B1_1 N1_3 C6_3 -131.43(19) . . . . ?
Br1_1 B1_1 N1_3 C6_3 112.70(18) . . . . ?
C14_1 B1_1 N1_3 C2_3 -178.36(17) . . . . ?
C1_1 B1_1 N1_3 C2_3 51.4(2) . . . . ?
Br1_1 B1_1 N1_3 C2_3 -64.51(19) . . . . ?
C7_3 N2_3 C4_3 C5_3 5.8(3) . . . . ?
C8_3 N2_3 C4_3 C5_3 177.9(2) . . . . ?
C7_3 N2_3 C4_3 C3_3 -174.7(2) . . . . ?
C8_3 N2_3 C4_3 C3_3 -2.6(3) . . . . ?
C2_3 C3_3 C4_3 N2_3 -177.29(19) . . . . ?
C2_3 C3_3 C4_3 C5_3 2.2(3) . . . . ?
N2_3 C4_3 C5_3 C6_3 176.5(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -3.0(3) . . . . ?
C2_3 N1_3 C6_3 C5_3 0.8(3) . . . . ?
B1_1 N1_3 C6_3 C5_3 -176.44(19) . . . . ?
C4_3 C5_3 C6_3 N1_3 1.5(3) . . . . ?
C6_3 N1_3 C2_3 C3_3 -1.6(3) . . . . ?
B1_1 N1_3 C2_3 C3_3 175.83(19) . . . . ?
C4_3 C3_3 C2_3 N1_3 0.0(3) . . . . ?
C3_4 C1_4 C2_4 C3_4 -0.1(4) 5_656 . . . ?
C1_4 C2_4 C3_4 C1_4 0.1(4) . . . 5_656 ?

_refine_diff_density_max         0.690
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.058



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8tBuCN
_database_code_depnum_ccdc_archive 'CCDC 2172392'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H29 B Br N'
_chemical_formula_sum            'C23 H29 B Br N'
_chemical_formula_weight         410.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1163(2)
_cell_length_b                   9.2445(2)
_cell_length_c                   14.8961(2)
_cell_angle_alpha                92.9220(10)
_cell_angle_beta                 107.4090(10)
_cell_angle_gamma                114.918(2)
_cell_volume                     1063.39(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27029
_cell_measurement_theta_min      3.1490
_cell_measurement_theta_max      76.9490

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.652
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42290
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.176
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4187
_reflns_number_gt                3990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+0.4241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4187
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.6276(2) 0.75383(19) 0.78988(12) 0.0185(3) Uani 1 1 d . . . . .
C1_1 C 0.51330(19) 0.75834(17) 0.85269(10) 0.0186(3) Uani 1 1 d . . . . .
Br1_1 Br 0.79749(2) 0.66212(2) 0.85071(2) 0.02640(8) Uani 1 1 d . . . . .
C2_1 C 0.5082(2) 0.68445(18) 0.93217(11) 0.0224(3) Uani 1 1 d . . . . .
H2_1 H 0.575979 0.628819 0.950751 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.4071(2) 0.68992(19) 0.98482(11) 0.0265(3) Uani 1 1 d . . . . .
H3_1 H 0.405482 0.637640 1.038046 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.3087(2) 0.7719(2) 0.95937(11) 0.0264(3) Uani 1 1 d . . . . .
H4_1 H 0.240596 0.777389 0.995586 0.032 Uiso 1 1 calc R U . . .
C5_1 C 0.3102(2) 0.84587(19) 0.88075(11) 0.0229(3) Uani 1 1 d . . . . .
H5_1 H 0.242431 0.901759 0.863192 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.41034(19) 0.83917(17) 0.82688(10) 0.0188(3) Uani 1 1 d . . . . .
C7_1 C 0.40953(18) 0.92495(18) 0.74474(11) 0.0178(3) Uani 1 1 d . . . . .
C8_1 C 0.43792(19) 1.08693(18) 0.76063(11) 0.0209(3) Uani 1 1 d . . . . .
H8_1 H 0.456707 1.138113 0.822784 0.025 Uiso 1 1 calc R U . . .
C9_1 C 0.4392(2) 1.17394(18) 0.68754(12) 0.0230(3) Uani 1 1 d . . . . .
H9_1 H 0.459705 1.283944 0.699705 0.028 Uiso 1 1 calc R U . . .
C10_1 C 0.4102(2) 1.09915(19) 0.59661(11) 0.0222(3) Uani 1 1 d . . . . .
H10_1 H 0.410001 1.157683 0.546006 0.027 Uiso 1 1 calc R U . . .
C11_1 C 0.38138(19) 0.93866(18) 0.57937(11) 0.0193(3) Uani 1 1 d . . . . .
H11_1 H 0.361570 0.888647 0.516707 0.023 Uiso 1 1 calc R U . . .
C12_1 C 0.38090(18) 0.84900(17) 0.65228(10) 0.0164(3) Uani 1 1 d . . . . .
C13_1 C 0.34974(18) 0.67254(17) 0.63428(10) 0.0168(3) Uani 1 1 d . . . . .
H13_1 H 0.271149 0.611851 0.668637 0.020 Uiso 1 1 calc R U . . .
C14_1 C 0.51963(19) 0.66170(18) 0.67924(11) 0.0194(3) Uani 1 1 d . . . . .
H14A_1 H 0.593988 0.708083 0.640947 0.023 Uiso 1 1 calc R U . . .
H14B_1 H 0.492277 0.545329 0.674448 0.023 Uiso 1 1 calc R U . . .
C1_2 C 0.25744(19) 0.58852(17) 0.52756(10) 0.0185(3) Uani 1 1 d . . . . .
H1A_2 H 0.153804 0.605567 0.501561 0.022 Uiso 1 1 calc R U . . .
H1AB_2 H 0.335638 0.641758 0.492348 0.022 Uiso 1 1 calc R U . . .
C2_2 C 0.2016(2) 0.40579(18) 0.50788(11) 0.0215(3) Uani 1 1 d . . . . .
H2A_2 H 0.305380 0.387972 0.528759 0.026 Uiso 1 1 calc R U . . .
H2AB_2 H 0.129294 0.352418 0.546069 0.026 Uiso 1 1 calc R U . . .
C3_2 C 0.0995(2) 0.32761(19) 0.40159(11) 0.0228(3) Uani 1 1 d . . . . .
H3A_2 H -0.004403 0.345377 0.381059 0.027 Uiso 1 1 calc R U . . .
H3AB_2 H 0.171663 0.382171 0.363599 0.027 Uiso 1 1 calc R U . . .
C4_2 C 0.0432(2) 0.1455(2) 0.37977(13) 0.0295(4) Uani 1 1 d . . . . .
H4A_2 H -0.017907 0.102829 0.310490 0.044 Uiso 1 1 calc R U . . .
H4B_2 H -0.033964 0.089750 0.414177 0.044 Uiso 1 1 calc R U . . .
H4C_2 H 0.145273 0.126806 0.400610 0.044 Uiso 1 1 calc R U . . .
N1_3 N 0.75730(16) 0.93636(15) 0.79358(9) 0.0189(3) Uani 1 1 d . . . . .
C2_3 C 0.96937(19) 1.23539(18) 0.79552(11) 0.0203(3) Uani 1 1 d . . . . .
C3_3 C 0.9581(2) 1.3485(2) 0.86935(13) 0.0285(4) Uani 1 1 d . . . . .
H3A_3 H 1.030807 1.462193 0.868931 0.043 Uiso 1 1 calc R U . . .
H3B_3 H 0.998544 1.326759 0.933504 0.043 Uiso 1 1 calc R U . . .
H3C_3 H 0.837915 1.328702 0.852790 0.043 Uiso 1 1 calc R U . . .
C4_3 C 1.1522(2) 1.2510(2) 0.82404(14) 0.0310(4) Uani 1 1 d . . . . .
H4A_3 H 1.156266 1.178730 0.775379 0.046 Uiso 1 1 calc R U . . .
H4B_3 H 1.182784 1.220362 0.886443 0.046 Uiso 1 1 calc R U . . .
H4C_3 H 1.234638 1.363926 0.828534 0.046 Uiso 1 1 calc R U . . .
C5_3 C 0.9110(2) 1.2689(2) 0.69458(13) 0.0340(4) Uani 1 1 d . . . . .
H5A_3 H 0.915245 1.192875 0.648291 0.051 Uiso 1 1 calc R U . . .
H5B_3 H 0.988130 1.380988 0.693735 0.051 Uiso 1 1 calc R U . . .
H5C_3 H 0.792439 1.254371 0.677166 0.051 Uiso 1 1 calc R U . . .
C1_3 C 0.84983(19) 1.06635(18) 0.79413(10) 0.0189(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 N1_3 1.587(2) . ?
B1_1 C1_1 1.606(2) . ?
B1_1 C14_1 1.609(2) . ?
B1_1 Br1_1 2.0696(16) . ?
C1_1 C2_1 1.400(2) . ?
C1_1 C6_1 1.411(2) . ?
C2_1 C3_1 1.391(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.386(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.387(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.401(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.491(2) . ?
C7_1 C8_1 1.402(2) . ?
C7_1 C12_1 1.411(2) . ?
C8_1 C9_1 1.386(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.385(2) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.389(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.399(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.5275(19) . ?
C13_1 C1_2 1.5366(19) . ?
C13_1 C14_1 1.541(2) . ?
C13_1 H13_1 1.0000 . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C1_2 C2_2 1.528(2) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.526(2) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.523(2) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
N1_3 C1_3 1.139(2) . ?
C2_3 C1_3 1.476(2) . ?
C2_3 C5_3 1.532(2) . ?
C2_3 C4_3 1.532(2) . ?
C2_3 C3_3 1.534(2) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?

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
N1_3 B1_1 C1_1 107.92(12) . . ?
N1_3 B1_1 C14_1 108.83(12) . . ?
C1_1 B1_1 C14_1 115.25(12) . . ?
N1_3 B1_1 Br1_1 101.41(9) . . ?
C1_1 B1_1 Br1_1 113.27(10) . . ?
C14_1 B1_1 Br1_1 109.16(10) . . ?
C2_1 C1_1 C6_1 117.41(14) . . ?
C2_1 C1_1 B1_1 123.50(14) . . ?
C6_1 C1_1 B1_1 119.09(13) . . ?
C3_1 C2_1 C1_1 122.07(15) . . ?
C3_1 C2_1 H2_1 119.0 . . ?
C1_1 C2_1 H2_1 119.0 . . ?
C4_1 C3_1 C2_1 119.80(15) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C3_1 C4_1 C5_1 119.60(15) . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C4_1 C5_1 C6_1 120.80(15) . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C5_1 C6_1 C1_1 120.31(14) . . ?
C5_1 C6_1 C7_1 118.03(14) . . ?
C1_1 C6_1 C7_1 121.62(13) . . ?
C8_1 C7_1 C12_1 119.20(14) . . ?
C8_1 C7_1 C6_1 118.35(13) . . ?
C12_1 C7_1 C6_1 122.44(13) . . ?
C9_1 C8_1 C7_1 121.36(14) . . ?
C9_1 C8_1 H8_1 119.3 . . ?
C7_1 C8_1 H8_1 119.3 . . ?
C10_1 C9_1 C8_1 119.45(14) . . ?
C10_1 C9_1 H9_1 120.3 . . ?
C8_1 C9_1 H9_1 120.3 . . ?
C9_1 C10_1 C11_1 120.04(14) . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C10_1 C11_1 C12_1 121.45(14) . . ?
C10_1 C11_1 H11_1 119.3 . . ?
C12_1 C11_1 H11_1 119.3 . . ?
C11_1 C12_1 C7_1 118.49(13) . . ?
C11_1 C12_1 C13_1 121.94(13) . . ?
C7_1 C12_1 C13_1 119.57(13) . . ?
C12_1 C13_1 C1_2 112.96(12) . . ?
C12_1 C13_1 C14_1 110.70(12) . . ?
C1_2 C13_1 C14_1 112.22(12) . . ?
C12_1 C13_1 H13_1 106.9 . . ?
C1_2 C13_1 H13_1 106.9 . . ?
C14_1 C13_1 H13_1 106.9 . . ?
C13_1 C14_1 B1_1 114.98(12) . . ?
C13_1 C14_1 H14A_1 108.5 . . ?
B1_1 C14_1 H14A_1 108.5 . . ?
C13_1 C14_1 H14B_1 108.5 . . ?
B1_1 C14_1 H14B_1 108.5 . . ?
H14A_1 C14_1 H14B_1 107.5 . . ?
C2_2 C1_2 C13_1 114.58(12) . . ?
C2_2 C1_2 H1A_2 108.6 . . ?
C13_1 C1_2 H1A_2 108.6 . . ?
C2_2 C1_2 H1AB_2 108.6 . . ?
C13_1 C1_2 H1AB_2 108.6 . . ?
H1A_2 C1_2 H1AB_2 107.6 . . ?
C3_2 C2_2 C1_2 111.95(13) . . ?
C3_2 C2_2 H2A_2 109.2 . . ?
C1_2 C2_2 H2A_2 109.2 . . ?
C3_2 C2_2 H2AB_2 109.2 . . ?
C1_2 C2_2 H2AB_2 109.2 . . ?
H2A_2 C2_2 H2AB_2 107.9 . . ?
C4_2 C3_2 C2_2 113.07(14) . . ?
C4_2 C3_2 H3A_2 109.0 . . ?
C2_2 C3_2 H3A_2 109.0 . . ?
C4_2 C3_2 H3AB_2 109.0 . . ?
C2_2 C3_2 H3AB_2 109.0 . . ?
H3A_2 C3_2 H3AB_2 107.8 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C1_3 N1_3 B1_1 178.46(14) . . ?
C1_3 C2_3 C5_3 107.89(13) . . ?
C1_3 C2_3 C4_3 108.15(13) . . ?
C5_3 C2_3 C4_3 111.07(14) . . ?
C1_3 C2_3 C3_3 107.62(13) . . ?
C5_3 C2_3 C3_3 110.84(14) . . ?
C4_3 C2_3 C3_3 111.11(13) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_3 C5_3 H5A_3 109.5 . . ?
C2_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C2_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
N1_3 C1_3 C2_3 179.50(16) . . ?

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
N1_3 B1_1 C1_1 C2_1 -121.07(15) . . . . ?
C14_1 B1_1 C1_1 C2_1 117.09(16) . . . . ?
Br1_1 B1_1 C1_1 C2_1 -9.63(18) . . . . ?
N1_3 B1_1 C1_1 C6_1 59.59(17) . . . . ?
C14_1 B1_1 C1_1 C6_1 -62.26(18) . . . . ?
Br1_1 B1_1 C1_1 C6_1 171.03(11) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.3(2) . . . . ?
B1_1 C1_1 C2_1 C3_1 -179.67(14) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.6(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.9(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.2(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.8(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -178.45(14) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.0(2) . . . . ?
B1_1 C1_1 C6_1 C5_1 -179.61(13) . . . . ?
C2_1 C1_1 C6_1 C7_1 178.60(13) . . . . ?
B1_1 C1_1 C6_1 C7_1 -2.0(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 49.32(19) . . . . ?
C1_1 C6_1 C7_1 C8_1 -128.33(15) . . . . ?
C5_1 C6_1 C7_1 C12_1 -130.49(15) . . . . ?
C1_1 C6_1 C7_1 C12_1 51.9(2) . . . . ?
C12_1 C7_1 C8_1 C9_1 -0.3(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 179.89(14) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.6(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.4(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.0(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 0.4(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 -179.88(14) . . . . ?
C8_1 C7_1 C12_1 C11_1 -0.2(2) . . . . ?
C6_1 C7_1 C12_1 C11_1 179.61(13) . . . . ?
C8_1 C7_1 C12_1 C13_1 -179.96(13) . . . . ?
C6_1 C7_1 C12_1 C13_1 -0.1(2) . . . . ?
C11_1 C12_1 C13_1 C1_2 -20.77(19) . . . . ?
C7_1 C12_1 C13_1 C1_2 158.98(13) . . . . ?
C11_1 C12_1 C13_1 C14_1 106.03(15) . . . . ?
C7_1 C12_1 C13_1 C14_1 -74.22(16) . . . . ?
C12_1 C13_1 C14_1 B1_1 50.30(16) . . . . ?
C1_2 C13_1 C14_1 B1_1 177.51(12) . . . . ?
N1_3 B1_1 C14_1 C13_1 -89.86(15) . . . . ?
C1_1 B1_1 C14_1 C13_1 31.50(18) . . . . ?
Br1_1 B1_1 C14_1 C13_1 160.28(10) . . . . ?
C12_1 C13_1 C1_2 C2_2 -171.97(12) . . . . ?
C14_1 C13_1 C1_2 C2_2 62.04(16) . . . . ?
C13_1 C1_2 C2_2 C3_2 175.88(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 179.58(13) . . . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.055



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5tBuCN
_database_code_depnum_ccdc_archive 'CCDC 2172388'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H37 B11 Br N'
_chemical_formula_sum            'C28 H37 B11 Br N'
_chemical_formula_weight         586.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6639(2)
_cell_length_b                   9.8598(2)
_cell_length_c                   17.3492(3)
_cell_angle_alpha                84.8000(10)
_cell_angle_beta                 80.733(2)
_cell_angle_gamma                68.625(2)
_cell_volume                     1518.39(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13412
_cell_measurement_theta_min      2.5910
_cell_measurement_theta_max      78.9570

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.972
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19819
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.582
_diffrn_reflns_theta_max         72.120
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5981
_reflns_number_gt                5452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+0.2405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5981
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.3883(2) 0.40230(19) 0.75785(10) 0.0177(3) Uani 1 1 d . . . . .
C1_1 C 0.23992(18) 0.53586(17) 0.79321(9) 0.0181(3) Uani 1 1 d . . . . .
C2_1 C 0.19529(19) 0.53111(18) 0.87444(9) 0.0216(3) Uani 1 1 d . . . . .
H2_1 H 0.256702 0.454585 0.904866 0.026 Uiso 1 1 calc R U . . .
C3_1 C 0.0667(2) 0.6319(2) 0.91253(9) 0.0244(3) Uani 1 1 d . . . . .
H3_1 H 0.042058 0.625198 0.967657 0.029 Uiso 1 1 calc R U . . .
C4_1 C -0.0254(2) 0.7428(2) 0.86847(10) 0.0251(3) Uani 1 1 d . . . . .
H4_1 H -0.115197 0.811933 0.893107 0.030 Uiso 1 1 calc R U . . .
C5_1 C 0.01446(19) 0.75193(19) 0.78879(10) 0.0225(3) Uani 1 1 d . . . . .
H5_1 H -0.049143 0.828132 0.759124 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.14633(18) 0.65194(17) 0.75004(9) 0.0186(3) Uani 1 1 d . . . . .
C7_1 C 0.17715(17) 0.68404(18) 0.66391(9) 0.0187(3) Uani 1 1 d . . . . .
C8_1 C 0.15196(19) 0.83001(18) 0.64042(10) 0.0217(3) Uani 1 1 d . . . . .
H8_1 H 0.122982 0.900797 0.679297 0.026 Uiso 1 1 calc R U . . .
C9_1 C 0.16789(19) 0.87456(18) 0.56243(10) 0.0228(3) Uani 1 1 d . . . . .
H9_1 H 0.149168 0.974350 0.548172 0.027 Uiso 1 1 calc R U . . .
C10_1 C 0.21138(18) 0.77174(19) 0.50576(9) 0.0217(3) Uani 1 1 d . . . . .
H10_1 H 0.221891 0.800624 0.452046 0.026 Uiso 1 1 calc R U . . .
C11_1 C 0.23977(18) 0.62570(18) 0.52753(9) 0.0197(3) Uani 1 1 d . . . . .
H11_1 H 0.270984 0.555662 0.488133 0.024 Uiso 1 1 calc R U . . .
C12_1 C 0.22344(17) 0.57961(17) 0.60605(9) 0.0174(3) Uani 1 1 d . . . . .
C13_1 C 0.26468(18) 0.41820(17) 0.62926(9) 0.0176(3) Uani 1 1 d . . . . .
H13_1 H 0.184295 0.407224 0.670730 0.021 Uiso 1 1 calc R U . . .
C14_1 C 0.41162(18) 0.37342(17) 0.66563(9) 0.0184(3) Uani 1 1 d . . . . .
H14A_1 H 0.473845 0.427702 0.637401 0.022 Uiso 1 1 calc R U . . .
H14B_1 H 0.468027 0.268363 0.657494 0.022 Uiso 1 1 calc R U . . .
C1_2 C 0.55102(18) 0.38480(17) 0.78907(9) 0.0178(3) Uani 1 1 d . . . . .
C2_2 C 0.63041(19) 0.50890(18) 0.76053(10) 0.0214(3) Uani 1 1 d . . . . .
C3_2 C 0.5499(2) 0.6361(2) 0.70884(11) 0.0289(4) Uani 1 1 d . . . . .
H3A_2 H 0.580164 0.609459 0.653975 0.043 Uiso 1 1 calc R U . . .
H3B_2 H 0.576218 0.720407 0.716863 0.043 Uiso 1 1 calc R U . . .
H3C_2 H 0.441297 0.660929 0.722220 0.043 Uiso 1 1 calc R U . . .
B4_2 B 0.6916(2) 0.2170(2) 0.79668(11) 0.0231(4) Uani 1 1 d . . . . .
H4_2 H 0.673(2) 0.124(2) 0.7843(12) 0.023(5) Uiso 1 1 d . . . . .
B5_2 B 0.5942(2) 0.3171(2) 0.88090(10) 0.0223(4) Uani 1 1 d . . . . .
H5_2 H 0.519(2) 0.279(2) 0.9185(11) 0.018(5) Uiso 1 1 d . . . . .
B6_2 B 0.5529(2) 0.5044(2) 0.85621(11) 0.0221(4) Uani 1 1 d . . . . .
H6_2 H 0.449(3) 0.593(2) 0.8760(12) 0.025(5) Uiso 1 1 d . . . . .
B7_2 B 0.7255(2) 0.5334(2) 0.83049(12) 0.0258(4) Uani 1 1 d . . . . .
H7_2 H 0.727(3) 0.640(3) 0.8324(13) 0.030(6) Uiso 1 1 d . . . . .
B8_2 B 0.8226(2) 0.4342(2) 0.74610(12) 0.0263(4) Uani 1 1 d . . . . .
H8_2 H 0.879(3) 0.482(3) 0.6999(14) 0.032(6) Uiso 1 1 d . . . . .
B9_2 B 0.8650(2) 0.2459(2) 0.77050(12) 0.0269(4) Uani 1 1 d . . . . .
H9_2 H 0.962(3) 0.161(3) 0.7401(15) 0.043(7) Uiso 1 1 d . . . . .
B10_2 B 0.7936(2) 0.2299(2) 0.87070(12) 0.0265(4) Uani 1 1 d . . . . .
H10_2 H 0.848(3) 0.138(3) 0.9061(15) 0.040(7) Uiso 1 1 d . . . . .
B11_2 B 0.7060(2) 0.4091(2) 0.90809(11) 0.0263(4) Uani 1 1 d . . . . .
H11_2 H 0.703(3) 0.430(3) 0.9672(15) 0.038(6) Uiso 1 1 d . . . . .
B12_2 B 0.8746(2) 0.3651(2) 0.83969(12) 0.0265(4) Uani 1 1 d . . . . .
H12_2 H 0.977(3) 0.364(3) 0.8549(14) 0.035(6) Uiso 1 1 d . . . . .
B3_2 B 0.7119(2) 0.3407(2) 0.71999(11) 0.0226(4) Uani 1 1 d . . . . .
H3_2 H 0.700(3) 0.330(2) 0.6657(13) 0.028(5) Uiso 1 1 d . . . . .
C1_3 C 0.27620(18) 0.32611(17) 0.56093(9) 0.0178(3) Uani 1 1 d . . . . .
C2_3 C 0.41393(18) 0.24506(18) 0.51979(9) 0.0201(3) Uani 1 1 d . . . . .
H2_3 H 0.503625 0.246105 0.535043 0.024 Uiso 1 1 calc R U . . .
C3_3 C 0.42319(19) 0.16240(18) 0.45670(9) 0.0209(3) Uani 1 1 d . . . . .
H3_3 H 0.517844 0.106674 0.429539 0.025 Uiso 1 1 calc R U . . .
C4_3 C 0.29231(19) 0.16336(17) 0.43470(9) 0.0184(3) Uani 1 1 d . . . . .
Br4_3 Br 0.30331(2) 0.04932(2) 0.34902(2) 0.02321(7) Uani 1 1 d . . . . .
C5_3 C 0.15291(19) 0.24415(18) 0.47284(10) 0.0222(3) Uani 1 1 d . . . . .
H5_3 H 0.063706 0.244980 0.456116 0.027 Uiso 1 1 calc R U . . .
C6_3 C 0.14637(19) 0.32401(18) 0.53613(9) 0.0215(3) Uani 1 1 d . . . . .
H6_3 H 0.051236 0.378614 0.563271 0.026 Uiso 1 1 calc R U . . .
N1_4 N 0.35885(16) 0.26059(15) 0.79895(8) 0.0200(3) Uani 1 1 d . . . . .
C2_4 C 0.3236(2) 0.02963(19) 0.87251(10) 0.0246(3) Uani 1 1 d . . . . .
C3_4 C 0.4815(2) -0.0709(2) 0.88771(12) 0.0312(4) Uani 1 1 d . . . . .
H3A_4 H 0.545259 -0.101020 0.837748 0.047 Uiso 1 1 calc R U . . .
H3B_4 H 0.475291 -0.157149 0.918679 0.047 Uiso 1 1 calc R U . . .
H3C_4 H 0.524811 -0.018479 0.916410 0.047 Uiso 1 1 calc R U . . .
C4_4 C 0.2220(3) 0.0813(3) 0.94936(12) 0.0426(5) Uani 1 1 d . . . . .
H4A_4 H 0.122841 0.147182 0.938285 0.064 Uiso 1 1 calc R U . . .
H4B_4 H 0.266095 0.132812 0.978101 0.064 Uiso 1 1 calc R U . . .
H4C_4 H 0.211981 -0.003063 0.980958 0.064 Uiso 1 1 calc R U . . .
C5_4 C 0.2549(3) -0.0441(2) 0.82350(14) 0.0392(5) Uani 1 1 d . . . . .
H5A_4 H 0.155227 0.023262 0.814103 0.059 Uiso 1 1 calc R U . . .
H5B_4 H 0.246116 -0.132015 0.851563 0.059 Uiso 1 1 calc R U . . .
H5C_4 H 0.319441 -0.070670 0.773402 0.059 Uiso 1 1 calc R U . . .
C1_4 C 0.34005(18) 0.15954(18) 0.82915(9) 0.0205(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 N1_4 1.608(2) . ?
B1_1 C14_1 1.616(2) . ?
B1_1 C1_1 1.629(2) . ?
B1_1 C1_2 1.689(2) . ?
C1_1 C2_1 1.408(2) . ?
C1_1 C6_1 1.413(2) . ?
C2_1 C3_1 1.387(2) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.390(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.378(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.406(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.504(2) . ?
C7_1 C8_1 1.402(2) . ?
C7_1 C12_1 1.405(2) . ?
C8_1 C9_1 1.386(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.381(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.392(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.399(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.525(2) . ?
C13_1 C1_3 1.524(2) . ?
C13_1 C14_1 1.546(2) . ?
C13_1 H13_1 1.0000 . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C1_2 C2_2 1.668(2) . ?
C1_2 B5_2 1.725(2) . ?
C1_2 B4_2 1.726(2) . ?
C1_2 B6_2 1.737(2) . ?
C1_2 B3_2 1.745(2) . ?
C2_2 C3_2 1.514(2) . ?
C2_2 B6_2 1.711(2) . ?
C2_2 B8_2 1.715(3) . ?
C2_2 B3_2 1.717(3) . ?
C2_2 B7_2 1.718(3) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
B4_2 B3_2 1.758(3) . ?
B4_2 B5_2 1.770(3) . ?
B4_2 B10_2 1.779(3) . ?
B4_2 B9_2 1.781(3) . ?
B4_2 H4_2 1.04(2) . ?
B5_2 B6_2 1.768(3) . ?
B5_2 B11_2 1.780(3) . ?
B5_2 B10_2 1.786(3) . ?
B5_2 H5_2 1.05(2) . ?
B6_2 B11_2 1.773(3) . ?
B6_2 B7_2 1.775(3) . ?
B6_2 H6_2 1.09(2) . ?
B7_2 B8_2 1.769(3) . ?
B7_2 B11_2 1.772(3) . ?
B7_2 B12_2 1.772(3) . ?
B7_2 H7_2 1.06(2) . ?
B8_2 B3_2 1.774(3) . ?
B8_2 B9_2 1.776(3) . ?
B8_2 B12_2 1.779(3) . ?
B8_2 H8_2 1.07(2) . ?
B9_2 B3_2 1.758(3) . ?
B9_2 B10_2 1.779(3) . ?
B9_2 B12_2 1.790(3) . ?
B9_2 H9_2 1.10(3) . ?
B10_2 B12_2 1.782(3) . ?
B10_2 B11_2 1.788(3) . ?
B10_2 H10_2 1.07(3) . ?
B11_2 B12_2 1.791(3) . ?
B11_2 H11_2 1.06(3) . ?
B12_2 H12_2 1.06(3) . ?
B3_2 H3_2 0.99(2) . ?
C1_3 C2_3 1.393(2) . ?
C1_3 C6_3 1.398(2) . ?
C2_3 C3_3 1.395(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.375(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.383(2) . ?
C4_3 Br4_3 1.9106(16) . ?
C5_3 C6_3 1.388(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
N1_4 C1_4 1.143(2) . ?
C2_4 C1_4 1.472(2) . ?
C2_4 C5_4 1.529(3) . ?
C2_4 C4_4 1.529(3) . ?
C2_4 C3_4 1.536(2) . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?

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
N1_4 B1_1 C14_1 103.54(13) . . ?
N1_4 B1_1 C1_1 102.91(12) . . ?
C14_1 B1_1 C1_1 118.03(13) . . ?
N1_4 B1_1 C1_2 101.20(11) . . ?
C14_1 B1_1 C1_2 111.83(13) . . ?
C1_1 B1_1 C1_2 116.31(13) . . ?
C2_1 C1_1 C6_1 116.49(15) . . ?
C2_1 C1_1 B1_1 116.87(14) . . ?
C6_1 C1_1 B1_1 126.54(14) . . ?
C3_1 C2_1 C1_1 123.67(15) . . ?
C3_1 C2_1 H2_1 118.2 . . ?
C1_1 C2_1 H2_1 118.2 . . ?
C2_1 C3_1 C4_1 118.68(15) . . ?
C2_1 C3_1 H3_1 120.7 . . ?
C4_1 C3_1 H3_1 120.7 . . ?
C5_1 C4_1 C3_1 119.54(16) . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C4_1 C5_1 C6_1 122.04(16) . . ?
C4_1 C5_1 H5_1 119.0 . . ?
C6_1 C5_1 H5_1 119.0 . . ?
C5_1 C6_1 C1_1 119.54(14) . . ?
C5_1 C6_1 C7_1 114.82(14) . . ?
C1_1 C6_1 C7_1 125.60(14) . . ?
C8_1 C7_1 C12_1 118.44(14) . . ?
C8_1 C7_1 C6_1 116.85(14) . . ?
C12_1 C7_1 C6_1 124.67(14) . . ?
C9_1 C8_1 C7_1 122.27(16) . . ?
C9_1 C8_1 H8_1 118.9 . . ?
C7_1 C8_1 H8_1 118.9 . . ?
C10_1 C9_1 C8_1 119.03(15) . . ?
C10_1 C9_1 H9_1 120.5 . . ?
C8_1 C9_1 H9_1 120.5 . . ?
C9_1 C10_1 C11_1 119.87(15) . . ?
C9_1 C10_1 H10_1 120.1 . . ?
C11_1 C10_1 H10_1 120.1 . . ?
C10_1 C11_1 C12_1 121.59(15) . . ?
C10_1 C11_1 H11_1 119.2 . . ?
C12_1 C11_1 H11_1 119.2 . . ?
C11_1 C12_1 C7_1 118.79(15) . . ?
C11_1 C12_1 C13_1 120.98(14) . . ?
C7_1 C12_1 C13_1 120.11(13) . . ?
C1_3 C13_1 C12_1 112.37(12) . . ?
C1_3 C13_1 C14_1 113.55(13) . . ?
C12_1 C13_1 C14_1 106.26(13) . . ?
C1_3 C13_1 H13_1 108.2 . . ?
C12_1 C13_1 H13_1 108.2 . . ?
C14_1 C13_1 H13_1 108.2 . . ?
C13_1 C14_1 B1_1 114.68(13) . . ?
C13_1 C14_1 H14A_1 108.6 . . ?
B1_1 C14_1 H14A_1 108.6 . . ?
C13_1 C14_1 H14B_1 108.6 . . ?
B1_1 C14_1 H14B_1 108.6 . . ?
H14A_1 C14_1 H14B_1 107.6 . . ?
C2_2 C1_2 B1_1 119.53(12) . . ?
C2_2 C1_2 B5_2 108.55(12) . . ?
B1_1 C1_2 B5_2 123.48(13) . . ?
C2_2 C1_2 B4_2 108.36(13) . . ?
B1_1 C1_2 B4_2 121.60(13) . . ?
B5_2 C1_2 B4_2 61.72(11) . . ?
C2_2 C1_2 B6_2 60.30(10) . . ?
B1_1 C1_2 B6_2 119.97(13) . . ?
B5_2 C1_2 B6_2 61.42(10) . . ?
B4_2 C1_2 B6_2 111.60(12) . . ?
C2_2 C1_2 B3_2 60.34(10) . . ?
B1_1 C1_2 B3_2 117.33(12) . . ?
B5_2 C1_2 B3_2 111.14(13) . . ?
B4_2 C1_2 B3_2 60.87(11) . . ?
B6_2 C1_2 B3_2 111.30(13) . . ?
C3_2 C2_2 C1_2 117.89(14) . . ?
C3_2 C2_2 B6_2 117.57(15) . . ?
C1_2 C2_2 B6_2 61.85(10) . . ?
C3_2 C2_2 B8_2 119.83(14) . . ?
C1_2 C2_2 B8_2 112.52(13) . . ?
B6_2 C2_2 B8_2 113.84(13) . . ?
C3_2 C2_2 B3_2 117.57(14) . . ?
C1_2 C2_2 B3_2 62.04(10) . . ?
B6_2 C2_2 B3_2 113.99(13) . . ?
B8_2 C2_2 B3_2 62.27(11) . . ?
C3_2 C2_2 B7_2 120.36(15) . . ?
C1_2 C2_2 B7_2 112.10(12) . . ?
B6_2 C2_2 B7_2 62.33(11) . . ?
B8_2 C2_2 B7_2 62.05(11) . . ?
B3_2 C2_2 B7_2 113.27(13) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 B4_2 B3_2 60.10(10) . . ?
C1_2 B4_2 B5_2 59.12(10) . . ?
B3_2 B4_2 B5_2 108.43(13) . . ?
C1_2 B4_2 B10_2 106.61(13) . . ?
B3_2 B4_2 B10_2 107.82(14) . . ?
B5_2 B4_2 B10_2 60.43(11) . . ?
C1_2 B4_2 B9_2 106.72(13) . . ?
B3_2 B4_2 B9_2 59.55(11) . . ?
B5_2 B4_2 B9_2 108.38(14) . . ?
B10_2 B4_2 B9_2 59.97(11) . . ?
C1_2 B4_2 H4_2 118.9(12) . . ?
B3_2 B4_2 H4_2 119.2(11) . . ?
B5_2 B4_2 H4_2 121.0(12) . . ?
B10_2 B4_2 H4_2 125.9(12) . . ?
B9_2 B4_2 H4_2 124.6(12) . . ?
C1_2 B5_2 B6_2 59.62(10) . . ?
C1_2 B5_2 B4_2 59.15(10) . . ?
B6_2 B5_2 B4_2 108.08(13) . . ?
C1_2 B5_2 B11_2 106.71(13) . . ?
B6_2 B5_2 B11_2 59.97(11) . . ?
B4_2 B5_2 B11_2 108.31(14) . . ?
C1_2 B5_2 B10_2 106.32(13) . . ?
B6_2 B5_2 B10_2 108.01(14) . . ?
B4_2 B5_2 B10_2 60.03(11) . . ?
B11_2 B5_2 B10_2 60.19(12) . . ?
C1_2 B5_2 H5_2 118.7(11) . . ?
B6_2 B5_2 H5_2 122.2(11) . . ?
B4_2 B5_2 H5_2 117.9(11) . . ?
B11_2 B5_2 H5_2 126.7(11) . . ?
B10_2 B5_2 H5_2 124.2(11) . . ?
C2_2 B6_2 C1_2 57.85(10) . . ?
C2_2 B6_2 B5_2 104.69(13) . . ?
C1_2 B6_2 B5_2 58.96(10) . . ?
C2_2 B6_2 B11_2 105.32(14) . . ?
C1_2 B6_2 B11_2 106.49(13) . . ?
B5_2 B6_2 B11_2 60.34(11) . . ?
C2_2 B6_2 B7_2 59.00(11) . . ?
C1_2 B6_2 B7_2 106.21(13) . . ?
B5_2 B6_2 B7_2 107.86(14) . . ?
B11_2 B6_2 B7_2 59.91(11) . . ?
C2_2 B6_2 H6_2 118.2(11) . . ?
C1_2 B6_2 H6_2 119.0(12) . . ?
B5_2 B6_2 H6_2 125.8(12) . . ?
B11_2 B6_2 H6_2 128.6(11) . . ?
B7_2 B6_2 H6_2 121.8(12) . . ?
C2_2 B7_2 B8_2 58.90(11) . . ?
C2_2 B7_2 B11_2 105.12(13) . . ?
B8_2 B7_2 B11_2 108.77(14) . . ?
C2_2 B7_2 B12_2 105.52(14) . . ?
B8_2 B7_2 B12_2 60.33(11) . . ?
B11_2 B7_2 B12_2 60.71(12) . . ?
C2_2 B7_2 B6_2 58.66(10) . . ?
B8_2 B7_2 B6_2 108.22(14) . . ?
B11_2 B7_2 B6_2 60.00(11) . . ?
B12_2 B7_2 B6_2 108.72(14) . . ?
C2_2 B7_2 H7_2 115.5(13) . . ?
B8_2 B7_2 H7_2 117.0(13) . . ?
B11_2 B7_2 H7_2 129.7(12) . . ?
B12_2 B7_2 H7_2 128.1(13) . . ?
B6_2 B7_2 H7_2 119.1(13) . . ?
C2_2 B8_2 B7_2 59.06(11) . . ?
C2_2 B8_2 B3_2 58.91(11) . . ?
B7_2 B8_2 B3_2 108.09(14) . . ?
C2_2 B8_2 B9_2 104.84(14) . . ?
B7_2 B8_2 B9_2 108.12(14) . . ?
B3_2 B8_2 B9_2 59.36(11) . . ?
C2_2 B8_2 B12_2 105.31(14) . . ?
B7_2 B8_2 B12_2 59.91(11) . . ?
B3_2 B8_2 B12_2 107.96(14) . . ?
B9_2 B8_2 B12_2 60.46(11) . . ?
C2_2 B8_2 H8_2 116.6(13) . . ?
B7_2 B8_2 H8_2 120.4(13) . . ?
B3_2 B8_2 H8_2 117.4(13) . . ?
B9_2 B8_2 H8_2 127.3(13) . . ?
B12_2 B8_2 H8_2 129.3(13) . . ?
B3_2 B9_2 B8_2 60.28(11) . . ?
B3_2 B9_2 B10_2 107.82(14) . . ?
B8_2 B9_2 B10_2 107.64(15) . . ?
B3_2 B9_2 B4_2 59.57(11) . . ?
B8_2 B9_2 B4_2 107.54(14) . . ?
B10_2 B9_2 B4_2 59.96(11) . . ?
B3_2 B9_2 B12_2 108.22(14) . . ?
B8_2 B9_2 B12_2 59.87(11) . . ?
B10_2 B9_2 B12_2 59.90(12) . . ?
B4_2 B9_2 B12_2 107.76(14) . . ?
B3_2 B9_2 H9_2 118.5(14) . . ?
B8_2 B9_2 H9_2 122.3(14) . . ?
B10_2 B9_2 H9_2 123.5(13) . . ?
B4_2 B9_2 H9_2 119.7(15) . . ?
B12_2 B9_2 H9_2 125.1(15) . . ?
B4_2 B10_2 B9_2 60.08(11) . . ?
B4_2 B10_2 B12_2 108.21(13) . . ?
B9_2 B10_2 B12_2 60.34(12) . . ?
B4_2 B10_2 B5_2 59.54(11) . . ?
B9_2 B10_2 B5_2 107.76(13) . . ?
B12_2 B10_2 B5_2 107.95(14) . . ?
B4_2 B10_2 B11_2 107.55(13) . . ?
B9_2 B10_2 B11_2 108.28(14) . . ?
B12_2 B10_2 B11_2 60.21(12) . . ?
B5_2 B10_2 B11_2 59.73(11) . . ?
B4_2 B10_2 H10_2 121.9(15) . . ?
B9_2 B10_2 H10_2 120.8(14) . . ?
B12_2 B10_2 H10_2 121.1(15) . . ?
B5_2 B10_2 H10_2 122.7(14) . . ?
B11_2 B10_2 H10_2 122.3(14) . . ?
B7_2 B11_2 B6_2 60.08(11) . . ?
B7_2 B11_2 B5_2 107.49(13) . . ?
B6_2 B11_2 B5_2 59.70(11) . . ?
B7_2 B11_2 B10_2 107.19(14) . . ?
B6_2 B11_2 B10_2 107.72(13) . . ?
B5_2 B11_2 B10_2 60.09(12) . . ?
B7_2 B11_2 B12_2 59.65(11) . . ?
B6_2 B11_2 B12_2 107.94(13) . . ?
B5_2 B11_2 B12_2 107.84(14) . . ?
B10_2 B11_2 B12_2 59.72(12) . . ?
B7_2 B11_2 H11_2 122.3(14) . . ?
B6_2 B11_2 H11_2 121.1(14) . . ?
B5_2 B11_2 H11_2 121.3(14) . . ?
B10_2 B11_2 H11_2 122.3(14) . . ?
B12_2 B11_2 H11_2 122.6(15) . . ?
B7_2 B12_2 B8_2 59.76(11) . . ?
B7_2 B12_2 B10_2 107.46(14) . . ?
B8_2 B12_2 B10_2 107.37(14) . . ?
B7_2 B12_2 B9_2 107.36(13) . . ?
B8_2 B12_2 B9_2 59.67(11) . . ?
B10_2 B12_2 B9_2 59.76(12) . . ?
B7_2 B12_2 B11_2 59.64(12) . . ?
B8_2 B12_2 B11_2 107.46(14) . . ?
B10_2 B12_2 B11_2 60.07(12) . . ?
B9_2 B12_2 B11_2 107.70(14) . . ?
B7_2 B12_2 H12_2 119.6(13) . . ?
B8_2 B12_2 H12_2 120.2(13) . . ?
B10_2 B12_2 H12_2 124.7(13) . . ?
B9_2 B12_2 H12_2 123.3(13) . . ?
B11_2 B12_2 H12_2 122.2(13) . . ?
C2_2 B3_2 C1_2 57.62(10) . . ?
C2_2 B3_2 B9_2 105.54(13) . . ?
C1_2 B3_2 B9_2 106.92(13) . . ?
C2_2 B3_2 B4_2 104.76(13) . . ?
C1_2 B3_2 B4_2 59.03(10) . . ?
B9_2 B3_2 B4_2 60.88(11) . . ?
C2_2 B3_2 B8_2 58.81(11) . . ?
C1_2 B3_2 B8_2 106.15(13) . . ?
B9_2 B3_2 B8_2 60.35(11) . . ?
B4_2 B3_2 B8_2 108.63(13) . . ?
C2_2 B3_2 H3_2 119.3(13) . . ?
C1_2 B3_2 H3_2 117.1(14) . . ?
B9_2 B3_2 H3_2 128.8(14) . . ?
B4_2 B3_2 H3_2 122.9(13) . . ?
B8_2 B3_2 H3_2 124.3(14) . . ?
C2_3 C1_3 C6_3 117.73(15) . . ?
C2_3 C1_3 C13_1 121.99(14) . . ?
C6_3 C1_3 C13_1 120.25(14) . . ?
C1_3 C2_3 C3_3 121.55(15) . . ?
C1_3 C2_3 H2_3 119.2 . . ?
C3_3 C2_3 H2_3 119.2 . . ?
C4_3 C3_3 C2_3 118.56(15) . . ?
C4_3 C3_3 H3_3 120.7 . . ?
C2_3 C3_3 H3_3 120.7 . . ?
C3_3 C4_3 C5_3 122.00(15) . . ?
C3_3 C4_3 Br4_3 119.02(12) . . ?
C5_3 C4_3 Br4_3 118.98(12) . . ?
C4_3 C5_3 C6_3 118.47(15) . . ?
C4_3 C5_3 H5_3 120.8 . . ?
C6_3 C5_3 H5_3 120.8 . . ?
C5_3 C6_3 C1_3 121.68(15) . . ?
C5_3 C6_3 H6_3 119.2 . . ?
C1_3 C6_3 H6_3 119.2 . . ?
C1_4 N1_4 B1_1 178.59(15) . . ?
C1_4 C2_4 C5_4 109.16(15) . . ?
C1_4 C2_4 C4_4 107.12(15) . . ?
C5_4 C2_4 C4_4 111.34(18) . . ?
C1_4 C2_4 C3_4 106.70(15) . . ?
C5_4 C2_4 C3_4 111.48(16) . . ?
C4_4 C2_4 C3_4 110.82(16) . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_4 C5_4 H5A_4 109.5 . . ?
C2_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C2_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
N1_4 C1_4 C2_4 175.43(17) . . ?

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
N1_4 B1_1 C1_1 C2_1 46.66(17) . . . . ?
C14_1 B1_1 C1_1 C2_1 159.88(15) . . . . ?
C1_2 B1_1 C1_1 C2_1 -62.95(19) . . . . ?
N1_4 B1_1 C1_1 C6_1 -129.50(16) . . . . ?
C14_1 B1_1 C1_1 C6_1 -16.3(2) . . . . ?
C1_2 B1_1 C1_1 C6_1 120.89(16) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.5(2) . . . . ?
B1_1 C1_1 C2_1 C3_1 -176.06(15) . . . . ?
C1_1 C2_1 C3_1 C4_1 1.1(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.4(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.6(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -176.21(16) . . . . ?
C2_1 C1_1 C6_1 C5_1 -1.8(2) . . . . ?
B1_1 C1_1 C6_1 C5_1 174.35(15) . . . . ?
C2_1 C1_1 C6_1 C7_1 175.77(15) . . . . ?
B1_1 C1_1 C6_1 C7_1 -8.1(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 42.3(2) . . . . ?
C1_1 C6_1 C7_1 C8_1 -135.43(17) . . . . ?
C5_1 C6_1 C7_1 C12_1 -135.24(16) . . . . ?
C1_1 C6_1 C7_1 C12_1 47.1(2) . . . . ?
C12_1 C7_1 C8_1 C9_1 1.5(2) . . . . ?
C6_1 C7_1 C8_1 C9_1 -176.18(15) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.6(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.6(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.9(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 0.0(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 -175.98(14) . . . . ?
C8_1 C7_1 C12_1 C11_1 -1.2(2) . . . . ?
C6_1 C7_1 C12_1 C11_1 176.30(14) . . . . ?
C8_1 C7_1 C12_1 C13_1 174.87(14) . . . . ?
C6_1 C7_1 C12_1 C13_1 -7.7(2) . . . . ?
C11_1 C12_1 C13_1 C1_3 -17.5(2) . . . . ?
C7_1 C12_1 C13_1 C1_3 166.58(14) . . . . ?
C11_1 C12_1 C13_1 C14_1 107.29(16) . . . . ?
C7_1 C12_1 C13_1 C14_1 -68.66(17) . . . . ?
C1_3 C13_1 C14_1 B1_1 -149.90(13) . . . . ?
C12_1 C13_1 C14_1 B1_1 86.08(15) . . . . ?
N1_4 B1_1 C14_1 C13_1 83.92(15) . . . . ?
C1_1 B1_1 C14_1 C13_1 -28.9(2) . . . . ?
C1_2 B1_1 C14_1 C13_1 -167.92(13) . . . . ?
N1_4 B1_1 C1_2 C2_2 179.49(12) . . . . ?
C14_1 B1_1 C1_2 C2_2 69.83(17) . . . . ?
C1_1 B1_1 C1_2 C2_2 -69.90(18) . . . . ?
N1_4 B1_1 C1_2 B5_2 -36.11(18) . . . . ?
C14_1 B1_1 C1_2 B5_2 -145.77(14) . . . . ?
C1_1 B1_1 C1_2 B5_2 74.50(19) . . . . ?
N1_4 B1_1 C1_2 B4_2 38.82(17) . . . . ?
C14_1 B1_1 C1_2 B4_2 -70.85(18) . . . . ?
C1_1 B1_1 C1_2 B4_2 149.43(14) . . . . ?
N1_4 B1_1 C1_2 B6_2 -109.81(14) . . . . ?
C14_1 B1_1 C1_2 B6_2 140.52(14) . . . . ?
C1_1 B1_1 C1_2 B6_2 0.80(19) . . . . ?
N1_4 B1_1 C1_2 B3_2 109.82(14) . . . . ?
C14_1 B1_1 C1_2 B3_2 0.16(19) . . . . ?
C1_1 B1_1 C1_2 B3_2 -139.57(14) . . . . ?
B1_1 C1_2 C2_2 C3_2 1.6(2) . . . . ?
B5_2 C1_2 C2_2 C3_2 -147.54(15) . . . . ?
B4_2 C1_2 C2_2 C3_2 146.99(15) . . . . ?
B6_2 C1_2 C2_2 C3_2 -108.10(17) . . . . ?
B3_2 C1_2 C2_2 C3_2 108.18(17) . . . . ?
B1_1 C1_2 C2_2 B6_2 109.75(15) . . . . ?
B5_2 C1_2 C2_2 B6_2 -39.44(13) . . . . ?
B4_2 C1_2 C2_2 B6_2 -104.91(13) . . . . ?
B3_2 C1_2 C2_2 B6_2 -143.72(13) . . . . ?
B1_1 C1_2 C2_2 B8_2 -144.32(14) . . . . ?
B5_2 C1_2 C2_2 B8_2 66.49(16) . . . . ?
B4_2 C1_2 C2_2 B8_2 1.02(17) . . . . ?
B6_2 C1_2 C2_2 B8_2 105.93(15) . . . . ?
B3_2 C1_2 C2_2 B8_2 -37.79(13) . . . . ?
B1_1 C1_2 C2_2 B3_2 -106.53(15) . . . . ?
B5_2 C1_2 C2_2 B3_2 104.28(14) . . . . ?
B4_2 C1_2 C2_2 B3_2 38.81(12) . . . . ?
B6_2 C1_2 C2_2 B3_2 143.72(13) . . . . ?
B1_1 C1_2 C2_2 B7_2 147.97(14) . . . . ?
B5_2 C1_2 C2_2 B7_2 -1.22(18) . . . . ?
B4_2 C1_2 C2_2 B7_2 -66.69(16) . . . . ?
B6_2 C1_2 C2_2 B7_2 38.22(13) . . . . ?
B3_2 C1_2 C2_2 B7_2 -105.50(15) . . . . ?
C2_2 C1_2 B4_2 B3_2 -38.57(12) . . . . ?
B1_1 C1_2 B4_2 B3_2 105.91(15) . . . . ?
B5_2 C1_2 B4_2 B3_2 -140.23(14) . . . . ?
B6_2 C1_2 B4_2 B3_2 -103.10(14) . . . . ?
C2_2 C1_2 B4_2 B5_2 101.66(14) . . . . ?
B1_1 C1_2 B4_2 B5_2 -113.86(15) . . . . ?
B6_2 C1_2 B4_2 B5_2 37.13(13) . . . . ?
B3_2 C1_2 B4_2 B5_2 140.23(14) . . . . ?
C2_2 C1_2 B4_2 B10_2 62.77(16) . . . . ?
B1_1 C1_2 B4_2 B10_2 -152.74(14) . . . . ?
B5_2 C1_2 B4_2 B10_2 -38.89(13) . . . . ?
B6_2 C1_2 B4_2 B10_2 -1.76(18) . . . . ?
B3_2 C1_2 B4_2 B10_2 101.34(15) . . . . ?
C2_2 C1_2 B4_2 B9_2 -0.12(16) . . . . ?
B1_1 C1_2 B4_2 B9_2 144.37(14) . . . . ?
B5_2 C1_2 B4_2 B9_2 -101.78(14) . . . . ?
B6_2 C1_2 B4_2 B9_2 -64.65(16) . . . . ?
B3_2 C1_2 B4_2 B9_2 38.45(13) . . . . ?
C2_2 C1_2 B5_2 B6_2 38.93(13) . . . . ?
B1_1 C1_2 B5_2 B6_2 -108.78(16) . . . . ?
B4_2 C1_2 B5_2 B6_2 140.27(14) . . . . ?
B3_2 C1_2 B5_2 B6_2 103.47(14) . . . . ?
C2_2 C1_2 B5_2 B4_2 -101.35(14) . . . . ?
B1_1 C1_2 B5_2 B4_2 110.95(16) . . . . ?
B6_2 C1_2 B5_2 B4_2 -140.27(14) . . . . ?
B3_2 C1_2 B5_2 B4_2 -36.80(13) . . . . ?
C2_2 C1_2 B5_2 B11_2 0.35(18) . . . . ?
B1_1 C1_2 B5_2 B11_2 -147.35(15) . . . . ?
B4_2 C1_2 B5_2 B11_2 101.70(15) . . . . ?
B6_2 C1_2 B5_2 B11_2 -38.58(13) . . . . ?
B3_2 C1_2 B5_2 B11_2 64.89(17) . . . . ?
C2_2 C1_2 B5_2 B10_2 -62.72(16) . . . . ?
B1_1 C1_2 B5_2 B10_2 149.58(15) . . . . ?
B4_2 C1_2 B5_2 B10_2 38.63(13) . . . . ?
B6_2 C1_2 B5_2 B10_2 -101.64(15) . . . . ?
B3_2 C1_2 B5_2 B10_2 1.83(18) . . . . ?
B3_2 B4_2 B5_2 C1_2 35.77(12) . . . . ?
B10_2 B4_2 B5_2 C1_2 136.24(14) . . . . ?
B9_2 B4_2 B5_2 C1_2 98.88(14) . . . . ?
C1_2 B4_2 B5_2 B6_2 -35.45(12) . . . . ?
B3_2 B4_2 B5_2 B6_2 0.32(18) . . . . ?
B10_2 B4_2 B5_2 B6_2 100.79(15) . . . . ?
B9_2 B4_2 B5_2 B6_2 63.43(16) . . . . ?
C1_2 B4_2 B5_2 B11_2 -98.93(14) . . . . ?
B3_2 B4_2 B5_2 B11_2 -63.16(16) . . . . ?
B10_2 B4_2 B5_2 B11_2 37.31(13) . . . . ?
B9_2 B4_2 B5_2 B11_2 -0.04(17) . . . . ?
C1_2 B4_2 B5_2 B10_2 -136.24(14) . . . . ?
B3_2 B4_2 B5_2 B10_2 -100.47(15) . . . . ?
B9_2 B4_2 B5_2 B10_2 -37.35(13) . . . . ?
C3_2 C2_2 B6_2 C1_2 108.61(16) . . . . ?
B8_2 C2_2 B6_2 C1_2 -103.79(15) . . . . ?
B3_2 C2_2 B6_2 C1_2 -34.90(13) . . . . ?
B7_2 C2_2 B6_2 C1_2 -139.67(13) . . . . ?
C3_2 C2_2 B6_2 B5_2 146.01(15) . . . . ?
C1_2 C2_2 B6_2 B5_2 37.40(12) . . . . ?
B8_2 C2_2 B6_2 B5_2 -66.39(17) . . . . ?
B3_2 C2_2 B6_2 B5_2 2.51(18) . . . . ?
B7_2 C2_2 B6_2 B5_2 -102.26(14) . . . . ?
C3_2 C2_2 B6_2 B11_2 -151.29(15) . . . . ?
C1_2 C2_2 B6_2 B11_2 100.10(14) . . . . ?
B8_2 C2_2 B6_2 B11_2 -3.69(19) . . . . ?
B3_2 C2_2 B6_2 B11_2 65.20(17) . . . . ?
B7_2 C2_2 B6_2 B11_2 -39.57(13) . . . . ?
C3_2 C2_2 B6_2 B7_2 -111.72(17) . . . . ?
C1_2 C2_2 B6_2 B7_2 139.67(13) . . . . ?
B8_2 C2_2 B6_2 B7_2 35.88(14) . . . . ?
B3_2 C2_2 B6_2 B7_2 104.77(15) . . . . ?
B1_1 C1_2 B6_2 C2_2 -109.03(14) . . . . ?
B5_2 C1_2 B6_2 C2_2 136.70(14) . . . . ?
B4_2 C1_2 B6_2 C2_2 99.45(14) . . . . ?
B3_2 C1_2 B6_2 C2_2 33.50(12) . . . . ?
C2_2 C1_2 B6_2 B5_2 -136.70(14) . . . . ?
B1_1 C1_2 B6_2 B5_2 114.26(15) . . . . ?
B4_2 C1_2 B6_2 B5_2 -37.25(13) . . . . ?
B3_2 C1_2 B6_2 B5_2 -103.20(14) . . . . ?
C2_2 C1_2 B6_2 B11_2 -98.01(14) . . . . ?
B1_1 C1_2 B6_2 B11_2 152.96(13) . . . . ?
B5_2 C1_2 B6_2 B11_2 38.69(13) . . . . ?
B4_2 C1_2 B6_2 B11_2 1.44(17) . . . . ?
B3_2 C1_2 B6_2 B11_2 -64.51(16) . . . . ?
C2_2 C1_2 B6_2 B7_2 -35.30(12) . . . . ?
B1_1 C1_2 B6_2 B7_2 -144.33(14) . . . . ?
B5_2 C1_2 B6_2 B7_2 101.41(15) . . . . ?
B4_2 C1_2 B6_2 B7_2 64.15(16) . . . . ?
B3_2 C1_2 B6_2 B7_2 -1.79(17) . . . . ?
C1_2 B5_2 B6_2 C2_2 -36.89(12) . . . . ?
B4_2 B5_2 B6_2 C2_2 -1.63(17) . . . . ?
B11_2 B5_2 B6_2 C2_2 99.49(14) . . . . ?
B10_2 B5_2 B6_2 C2_2 61.85(16) . . . . ?
B4_2 B5_2 B6_2 C1_2 35.25(12) . . . . ?
B11_2 B5_2 B6_2 C1_2 136.38(14) . . . . ?
B10_2 B5_2 B6_2 C1_2 98.74(14) . . . . ?
C1_2 B5_2 B6_2 B11_2 -136.38(14) . . . . ?
B4_2 B5_2 B6_2 B11_2 -101.13(15) . . . . ?
B10_2 B5_2 B6_2 B11_2 -37.65(13) . . . . ?
C1_2 B5_2 B6_2 B7_2 -98.54(14) . . . . ?
B4_2 B5_2 B6_2 B7_2 -63.28(17) . . . . ?
B11_2 B5_2 B6_2 B7_2 37.84(13) . . . . ?
B10_2 B5_2 B6_2 B7_2 0.20(17) . . . . ?
C3_2 C2_2 B7_2 B8_2 -109.99(17) . . . . ?
C1_2 C2_2 B7_2 B8_2 104.62(15) . . . . ?
B6_2 C2_2 B7_2 B8_2 142.64(14) . . . . ?
B3_2 C2_2 B7_2 B8_2 36.72(14) . . . . ?
C3_2 C2_2 B7_2 B11_2 146.94(16) . . . . ?
C1_2 C2_2 B7_2 B11_2 1.55(18) . . . . ?
B6_2 C2_2 B7_2 B11_2 39.56(13) . . . . ?
B8_2 C2_2 B7_2 B11_2 -103.08(15) . . . . ?
B3_2 C2_2 B7_2 B11_2 -66.35(17) . . . . ?
C3_2 C2_2 B7_2 B12_2 -149.86(16) . . . . ?
C1_2 C2_2 B7_2 B12_2 64.75(17) . . . . ?
B6_2 C2_2 B7_2 B12_2 102.76(15) . . . . ?
B8_2 C2_2 B7_2 B12_2 -39.88(13) . . . . ?
B3_2 C2_2 B7_2 B12_2 -3.15(18) . . . . ?
C3_2 C2_2 B7_2 B6_2 107.37(18) . . . . ?
C1_2 C2_2 B7_2 B6_2 -38.02(13) . . . . ?
B8_2 C2_2 B7_2 B6_2 -142.64(14) . . . . ?
B3_2 C2_2 B7_2 B6_2 -105.92(15) . . . . ?
C1_2 B6_2 B7_2 C2_2 34.80(11) . . . . ?
B5_2 B6_2 B7_2 C2_2 96.73(14) . . . . ?
B11_2 B6_2 B7_2 C2_2 134.77(14) . . . . ?
C2_2 B6_2 B7_2 B8_2 -33.16(13) . . . . ?
C1_2 B6_2 B7_2 B8_2 1.64(17) . . . . ?
B5_2 B6_2 B7_2 B8_2 63.57(17) . . . . ?
B11_2 B6_2 B7_2 B8_2 101.60(15) . . . . ?
C2_2 B6_2 B7_2 B11_2 -134.77(14) . . . . ?
C1_2 B6_2 B7_2 B11_2 -99.97(14) . . . . ?
B5_2 B6_2 B7_2 B11_2 -38.03(13) . . . . ?
C2_2 B6_2 B7_2 B12_2 -97.14(15) . . . . ?
C1_2 B6_2 B7_2 B12_2 -62.34(16) . . . . ?
B5_2 B6_2 B7_2 B12_2 -0.41(18) . . . . ?
B11_2 B6_2 B7_2 B12_2 37.62(13) . . . . ?
C3_2 C2_2 B8_2 B7_2 110.81(18) . . . . ?
C1_2 C2_2 B8_2 B7_2 -103.95(14) . . . . ?
B6_2 C2_2 B8_2 B7_2 -35.99(14) . . . . ?
B3_2 C2_2 B8_2 B7_2 -141.65(14) . . . . ?
C3_2 C2_2 B8_2 B3_2 -107.54(17) . . . . ?
C1_2 C2_2 B8_2 B3_2 37.70(12) . . . . ?
B6_2 C2_2 B8_2 B3_2 105.66(15) . . . . ?
B7_2 C2_2 B8_2 B3_2 141.65(14) . . . . ?
C3_2 C2_2 B8_2 B9_2 -146.70(16) . . . . ?
C1_2 C2_2 B8_2 B9_2 -1.46(18) . . . . ?
B6_2 C2_2 B8_2 B9_2 66.50(17) . . . . ?
B3_2 C2_2 B8_2 B9_2 -39.16(12) . . . . ?
B7_2 C2_2 B8_2 B9_2 102.49(15) . . . . ?
C3_2 C2_2 B8_2 B12_2 150.44(16) . . . . ?
C1_2 C2_2 B8_2 B12_2 -64.32(17) . . . . ?
B6_2 C2_2 B8_2 B12_2 3.64(19) . . . . ?
B3_2 C2_2 B8_2 B12_2 -102.02(15) . . . . ?
B7_2 C2_2 B8_2 B12_2 39.63(13) . . . . ?
B11_2 B7_2 B8_2 C2_2 96.71(14) . . . . ?
B12_2 B7_2 B8_2 C2_2 134.69(14) . . . . ?
B6_2 B7_2 B8_2 C2_2 33.07(12) . . . . ?
C2_2 B7_2 B8_2 B3_2 -33.99(12) . . . . ?
B11_2 B7_2 B8_2 B3_2 62.72(17) . . . . ?
B12_2 B7_2 B8_2 B3_2 100.70(15) . . . . ?
B6_2 B7_2 B8_2 B3_2 -0.92(18) . . . . ?
C2_2 B7_2 B8_2 B9_2 -96.78(15) . . . . ?
B11_2 B7_2 B8_2 B9_2 -0.08(19) . . . . ?
B12_2 B7_2 B8_2 B9_2 37.90(13) . . . . ?
B6_2 B7_2 B8_2 B9_2 -63.72(17) . . . . ?
C2_2 B7_2 B8_2 B12_2 -134.69(14) . . . . ?
B11_2 B7_2 B8_2 B12_2 -37.98(14) . . . . ?
B6_2 B7_2 B8_2 B12_2 -101.62(15) . . . . ?
C2_2 B8_2 B9_2 B3_2 38.94(12) . . . . ?
B7_2 B8_2 B9_2 B3_2 100.71(15) . . . . ?
B12_2 B8_2 B9_2 B3_2 138.37(15) . . . . ?
C2_2 B8_2 B9_2 B10_2 -61.91(17) . . . . ?
B7_2 B8_2 B9_2 B10_2 -0.14(18) . . . . ?
B3_2 B8_2 B9_2 B10_2 -100.85(15) . . . . ?
B12_2 B8_2 B9_2 B10_2 37.52(13) . . . . ?
C2_2 B8_2 B9_2 B4_2 1.32(18) . . . . ?
B7_2 B8_2 B9_2 B4_2 63.09(17) . . . . ?
B3_2 B8_2 B9_2 B4_2 -37.62(13) . . . . ?
B12_2 B8_2 B9_2 B4_2 100.75(15) . . . . ?
C2_2 B8_2 B9_2 B12_2 -99.43(15) . . . . ?
B7_2 B8_2 B9_2 B12_2 -37.66(13) . . . . ?
B3_2 B8_2 B9_2 B12_2 -138.37(15) . . . . ?
C1_2 B4_2 B9_2 B3_2 -38.71(12) . . . . ?
B5_2 B4_2 B9_2 B3_2 -101.01(14) . . . . ?
B10_2 B4_2 B9_2 B3_2 -138.57(15) . . . . ?
C1_2 B4_2 B9_2 B8_2 -0.77(18) . . . . ?
B3_2 B4_2 B9_2 B8_2 37.94(13) . . . . ?
B5_2 B4_2 B9_2 B8_2 -63.07(17) . . . . ?
B10_2 B4_2 B9_2 B8_2 -100.63(16) . . . . ?
C1_2 B4_2 B9_2 B10_2 99.86(14) . . . . ?
B3_2 B4_2 B9_2 B10_2 138.57(15) . . . . ?
B5_2 B4_2 B9_2 B10_2 37.56(13) . . . . ?
C1_2 B4_2 B9_2 B12_2 62.39(16) . . . . ?
B3_2 B4_2 B9_2 B12_2 101.10(15) . . . . ?
B5_2 B4_2 B9_2 B12_2 0.09(17) . . . . ?
B10_2 B4_2 B9_2 B12_2 -37.47(13) . . . . ?
C1_2 B4_2 B10_2 B9_2 -100.03(15) . . . . ?
B3_2 B4_2 B10_2 B9_2 -36.81(13) . . . . ?
B5_2 B4_2 B10_2 B9_2 -138.31(14) . . . . ?
C1_2 B4_2 B10_2 B12_2 -62.26(17) . . . . ?
B3_2 B4_2 B10_2 B12_2 0.96(19) . . . . ?
B5_2 B4_2 B10_2 B12_2 -100.54(15) . . . . ?
B9_2 B4_2 B10_2 B12_2 37.78(14) . . . . ?
C1_2 B4_2 B10_2 B5_2 38.28(12) . . . . ?
B3_2 B4_2 B10_2 B5_2 101.50(14) . . . . ?
B9_2 B4_2 B10_2 B5_2 138.31(14) . . . . ?
C1_2 B4_2 B10_2 B11_2 1.36(18) . . . . ?
B3_2 B4_2 B10_2 B11_2 64.58(17) . . . . ?
B5_2 B4_2 B10_2 B11_2 -36.92(13) . . . . ?
B9_2 B4_2 B10_2 B11_2 101.39(15) . . . . ?
B3_2 B9_2 B10_2 B4_2 36.82(13) . . . . ?
B8_2 B9_2 B10_2 B4_2 100.45(15) . . . . ?
B12_2 B9_2 B10_2 B4_2 137.96(14) . . . . ?
B3_2 B9_2 B10_2 B12_2 -101.14(16) . . . . ?
B8_2 B9_2 B10_2 B12_2 -37.51(13) . . . . ?
B4_2 B9_2 B10_2 B12_2 -137.96(14) . . . . ?
B3_2 B9_2 B10_2 B5_2 -0.19(19) . . . . ?
B8_2 B9_2 B10_2 B5_2 63.44(18) . . . . ?
B4_2 B9_2 B10_2 B5_2 -37.01(13) . . . . ?
B12_2 B9_2 B10_2 B5_2 100.95(15) . . . . ?
B3_2 B9_2 B10_2 B11_2 -63.33(18) . . . . ?
B8_2 B9_2 B10_2 B11_2 0.30(19) . . . . ?
B4_2 B9_2 B10_2 B11_2 -100.16(15) . . . . ?
B12_2 B9_2 B10_2 B11_2 37.81(13) . . . . ?
C1_2 B5_2 B10_2 B4_2 -38.22(12) . . . . ?
B6_2 B5_2 B10_2 B4_2 -100.91(14) . . . . ?
B11_2 B5_2 B10_2 B4_2 -138.45(14) . . . . ?
C1_2 B5_2 B10_2 B9_2 -0.98(18) . . . . ?
B6_2 B5_2 B10_2 B9_2 -63.66(17) . . . . ?
B4_2 B5_2 B10_2 B9_2 37.25(13) . . . . ?
B11_2 B5_2 B10_2 B9_2 -101.21(15) . . . . ?
C1_2 B5_2 B10_2 B12_2 62.77(17) . . . . ?
B6_2 B5_2 B10_2 B12_2 0.08(18) . . . . ?
B4_2 B5_2 B10_2 B12_2 100.99(15) . . . . ?
B11_2 B5_2 B10_2 B12_2 -37.46(13) . . . . ?
C1_2 B5_2 B10_2 B11_2 100.23(14) . . . . ?
B6_2 B5_2 B10_2 B11_2 37.55(12) . . . . ?
B4_2 B5_2 B10_2 B11_2 138.45(14) . . . . ?
C2_2 B7_2 B11_2 B6_2 -38.91(12) . . . . ?
B8_2 B7_2 B11_2 B6_2 -100.66(15) . . . . ?
B12_2 B7_2 B11_2 B6_2 -138.48(14) . . . . ?
C2_2 B7_2 B11_2 B5_2 -1.26(18) . . . . ?
B8_2 B7_2 B11_2 B5_2 -63.01(18) . . . . ?
B12_2 B7_2 B11_2 B5_2 -100.82(15) . . . . ?
B6_2 B7_2 B11_2 B5_2 37.66(13) . . . . ?
C2_2 B7_2 B11_2 B10_2 62.01(17) . . . . ?
B8_2 B7_2 B11_2 B10_2 0.26(18) . . . . ?
B12_2 B7_2 B11_2 B10_2 -37.55(13) . . . . ?
B6_2 B7_2 B11_2 B10_2 100.92(15) . . . . ?
C2_2 B7_2 B11_2 B12_2 99.56(15) . . . . ?
B8_2 B7_2 B11_2 B12_2 37.81(14) . . . . ?
B6_2 B7_2 B11_2 B12_2 138.48(14) . . . . ?
C2_2 B6_2 B11_2 B7_2 39.13(13) . . . . ?
C1_2 B6_2 B11_2 B7_2 99.50(14) . . . . ?
B5_2 B6_2 B11_2 B7_2 137.55(15) . . . . ?
C2_2 B6_2 B11_2 B5_2 -98.43(14) . . . . ?
C1_2 B6_2 B11_2 B5_2 -38.05(12) . . . . ?
B7_2 B6_2 B11_2 B5_2 -137.55(15) . . . . ?
C2_2 B6_2 B11_2 B10_2 -60.90(17) . . . . ?
C1_2 B6_2 B11_2 B10_2 -0.53(18) . . . . ?
B5_2 B6_2 B11_2 B10_2 37.53(13) . . . . ?
B7_2 B6_2 B11_2 B10_2 -100.03(15) . . . . ?
C2_2 B6_2 B11_2 B12_2 2.16(18) . . . . ?
C1_2 B6_2 B11_2 B12_2 62.54(17) . . . . ?
B5_2 B6_2 B11_2 B12_2 100.59(16) . . . . ?
B7_2 B6_2 B11_2 B12_2 -36.96(14) . . . . ?
C1_2 B5_2 B11_2 B7_2 0.59(19) . . . . ?
B6_2 B5_2 B11_2 B7_2 -37.83(14) . . . . ?
B4_2 B5_2 B11_2 B7_2 62.91(17) . . . . ?
B10_2 B5_2 B11_2 B7_2 100.15(15) . . . . ?
C1_2 B5_2 B11_2 B6_2 38.42(12) . . . . ?
B4_2 B5_2 B11_2 B6_2 100.74(14) . . . . ?
B10_2 B5_2 B11_2 B6_2 137.98(14) . . . . ?
C1_2 B5_2 B11_2 B10_2 -99.56(14) . . . . ?
B6_2 B5_2 B11_2 B10_2 -137.98(14) . . . . ?
B4_2 B5_2 B11_2 B10_2 -37.24(13) . . . . ?
C1_2 B5_2 B11_2 B12_2 -62.34(17) . . . . ?
B6_2 B5_2 B11_2 B12_2 -100.76(15) . . . . ?
B4_2 B5_2 B11_2 B12_2 -0.02(18) . . . . ?
B10_2 B5_2 B11_2 B12_2 37.22(13) . . . . ?
B4_2 B10_2 B11_2 B7_2 -63.82(17) . . . . ?
B9_2 B10_2 B11_2 B7_2 -0.34(18) . . . . ?
B12_2 B10_2 B11_2 B7_2 37.52(13) . . . . ?
B5_2 B10_2 B11_2 B7_2 -100.66(14) . . . . ?
B4_2 B10_2 B11_2 B6_2 -0.51(19) . . . . ?
B9_2 B10_2 B11_2 B6_2 62.96(18) . . . . ?
B12_2 B10_2 B11_2 B6_2 100.83(15) . . . . ?
B5_2 B10_2 B11_2 B6_2 -37.35(13) . . . . ?
B4_2 B10_2 B11_2 B5_2 36.84(13) . . . . ?
B9_2 B10_2 B11_2 B5_2 100.32(14) . . . . ?
B12_2 B10_2 B11_2 B5_2 138.18(13) . . . . ?
B4_2 B10_2 B11_2 B12_2 -101.34(15) . . . . ?
B9_2 B10_2 B11_2 B12_2 -37.87(13) . . . . ?
B5_2 B10_2 B11_2 B12_2 -138.18(13) . . . . ?
C2_2 B7_2 B12_2 B8_2 39.18(13) . . . . ?
B11_2 B7_2 B12_2 B8_2 138.08(15) . . . . ?
B6_2 B7_2 B12_2 B8_2 100.77(15) . . . . ?
C2_2 B7_2 B12_2 B10_2 -61.13(17) . . . . ?
B8_2 B7_2 B12_2 B10_2 -100.31(15) . . . . ?
B11_2 B7_2 B12_2 B10_2 37.77(13) . . . . ?
B6_2 B7_2 B12_2 B10_2 0.46(18) . . . . ?
C2_2 B7_2 B12_2 B9_2 1.82(18) . . . . ?
B8_2 B7_2 B12_2 B9_2 -37.36(14) . . . . ?
B11_2 B7_2 B12_2 B9_2 100.72(15) . . . . ?
B6_2 B7_2 B12_2 B9_2 63.40(18) . . . . ?
C2_2 B7_2 B12_2 B11_2 -98.90(14) . . . . ?
B8_2 B7_2 B12_2 B11_2 -138.08(15) . . . . ?
B6_2 B7_2 B12_2 B11_2 -37.31(13) . . . . ?
C2_2 B8_2 B12_2 B7_2 -39.21(13) . . . . ?
B3_2 B8_2 B12_2 B7_2 -100.92(15) . . . . ?
B9_2 B8_2 B12_2 B7_2 -137.85(15) . . . . ?
C2_2 B8_2 B12_2 B10_2 61.24(18) . . . . ?
B7_2 B8_2 B12_2 B10_2 100.45(16) . . . . ?
B3_2 B8_2 B12_2 B10_2 -0.47(19) . . . . ?
B9_2 B8_2 B12_2 B10_2 -37.39(14) . . . . ?
C2_2 B8_2 B12_2 B9_2 98.64(15) . . . . ?
B7_2 B8_2 B12_2 B9_2 137.85(15) . . . . ?
B3_2 B8_2 B12_2 B9_2 36.93(13) . . . . ?
C2_2 B8_2 B12_2 B11_2 -2.04(19) . . . . ?
B7_2 B8_2 B12_2 B11_2 37.18(14) . . . . ?
B3_2 B8_2 B12_2 B11_2 -63.74(18) . . . . ?
B9_2 B8_2 B12_2 B11_2 -100.67(16) . . . . ?
B4_2 B10_2 B12_2 B7_2 62.64(18) . . . . ?
B9_2 B10_2 B12_2 B7_2 100.30(15) . . . . ?
B5_2 B10_2 B12_2 B7_2 -0.33(18) . . . . ?
B11_2 B10_2 B12_2 B7_2 -37.58(13) . . . . ?
B4_2 B10_2 B12_2 B8_2 -0.30(19) . . . . ?
B9_2 B10_2 B12_2 B8_2 37.35(14) . . . . ?
B5_2 B10_2 B12_2 B8_2 -63.28(18) . . . . ?
B11_2 B10_2 B12_2 B8_2 -100.53(15) . . . . ?
B4_2 B10_2 B12_2 B9_2 -37.66(13) . . . . ?
B5_2 B10_2 B12_2 B9_2 -100.63(14) . . . . ?
B11_2 B10_2 B12_2 B9_2 -137.88(14) . . . . ?
B4_2 B10_2 B12_2 B11_2 100.22(15) . . . . ?
B9_2 B10_2 B12_2 B11_2 137.88(14) . . . . ?
B5_2 B10_2 B12_2 B11_2 37.25(13) . . . . ?
B3_2 B9_2 B12_2 B7_2 0.00(19) . . . . ?
B8_2 B9_2 B12_2 B7_2 37.40(14) . . . . ?
B10_2 B9_2 B12_2 B7_2 -100.46(15) . . . . ?
B4_2 B9_2 B12_2 B7_2 -62.97(17) . . . . ?
B3_2 B9_2 B12_2 B8_2 -37.40(13) . . . . ?
B10_2 B9_2 B12_2 B8_2 -137.86(15) . . . . ?
B4_2 B9_2 B12_2 B8_2 -100.37(15) . . . . ?
B3_2 B9_2 B12_2 B10_2 100.46(16) . . . . ?
B8_2 B9_2 B12_2 B10_2 137.86(15) . . . . ?
B4_2 B9_2 B12_2 B10_2 37.49(13) . . . . ?
B3_2 B9_2 B12_2 B11_2 62.87(18) . . . . ?
B8_2 B9_2 B12_2 B11_2 100.27(15) . . . . ?
B10_2 B9_2 B12_2 B11_2 -37.60(13) . . . . ?
B4_2 B9_2 B12_2 B11_2 -0.10(18) . . . . ?
B6_2 B11_2 B12_2 B7_2 37.15(13) . . . . ?
B5_2 B11_2 B12_2 B7_2 100.22(14) . . . . ?
B10_2 B11_2 B12_2 B7_2 137.60(14) . . . . ?
B7_2 B11_2 B12_2 B8_2 -37.23(14) . . . . ?
B6_2 B11_2 B12_2 B8_2 -0.08(19) . . . . ?
B5_2 B11_2 B12_2 B8_2 62.99(18) . . . . ?
B10_2 B11_2 B12_2 B8_2 100.37(15) . . . . ?
B7_2 B11_2 B12_2 B10_2 -137.60(14) . . . . ?
B6_2 B11_2 B12_2 B10_2 -100.45(15) . . . . ?
B5_2 B11_2 B12_2 B10_2 -37.38(13) . . . . ?
B7_2 B11_2 B12_2 B9_2 -100.14(15) . . . . ?
B6_2 B11_2 B12_2 B9_2 -62.99(18) . . . . ?
B5_2 B11_2 B12_2 B9_2 0.08(18) . . . . ?
B10_2 B11_2 B12_2 B9_2 37.46(13) . . . . ?
C3_2 C2_2 B3_2 C1_2 -108.68(16) . . . . ?
B6_2 C2_2 B3_2 C1_2 34.83(12) . . . . ?
B8_2 C2_2 B3_2 C1_2 140.25(13) . . . . ?
B7_2 C2_2 B3_2 C1_2 103.61(14) . . . . ?
C3_2 C2_2 B3_2 B9_2 150.86(15) . . . . ?
C1_2 C2_2 B3_2 B9_2 -100.46(14) . . . . ?
B6_2 C2_2 B3_2 B9_2 -65.63(17) . . . . ?
B8_2 C2_2 B3_2 B9_2 39.79(13) . . . . ?
B7_2 C2_2 B3_2 B9_2 3.16(18) . . . . ?
C3_2 C2_2 B3_2 B4_2 -145.82(15) . . . . ?
C1_2 C2_2 B3_2 B4_2 -37.14(12) . . . . ?
B6_2 C2_2 B3_2 B4_2 -2.32(18) . . . . ?
B8_2 C2_2 B3_2 B4_2 103.10(14) . . . . ?
B7_2 C2_2 B3_2 B4_2 66.47(17) . . . . ?
C3_2 C2_2 B3_2 B8_2 111.07(16) . . . . ?
C1_2 C2_2 B3_2 B8_2 -140.25(13) . . . . ?
B6_2 C2_2 B3_2 B8_2 -105.42(15) . . . . ?
B7_2 C2_2 B3_2 B8_2 -36.63(13) . . . . ?
B1_1 C1_2 B3_2 C2_2 110.14(14) . . . . ?
B5_2 C1_2 B3_2 C2_2 -99.93(14) . . . . ?
B4_2 C1_2 B3_2 C2_2 -137.08(13) . . . . ?
B6_2 C1_2 B3_2 C2_2 -33.48(12) . . . . ?
C2_2 C1_2 B3_2 B9_2 97.96(15) . . . . ?
B1_1 C1_2 B3_2 B9_2 -151.90(14) . . . . ?
B5_2 C1_2 B3_2 B9_2 -1.96(18) . . . . ?
B4_2 C1_2 B3_2 B9_2 -39.12(13) . . . . ?
B6_2 C1_2 B3_2 B9_2 64.48(17) . . . . ?
C2_2 C1_2 B3_2 B4_2 137.08(13) . . . . ?
B1_1 C1_2 B3_2 B4_2 -112.78(15) . . . . ?
B5_2 C1_2 B3_2 B4_2 37.16(13) . . . . ?
B6_2 C1_2 B3_2 B4_2 103.60(14) . . . . ?
C2_2 C1_2 B3_2 B8_2 34.72(12) . . . . ?
B1_1 C1_2 B3_2 B8_2 144.86(13) . . . . ?
B5_2 C1_2 B3_2 B8_2 -65.21(16) . . . . ?
B4_2 C1_2 B3_2 B8_2 -102.36(14) . . . . ?
B6_2 C1_2 B3_2 B8_2 1.23(17) . . . . ?
B8_2 B9_2 B3_2 C2_2 -39.05(13) . . . . ?
B10_2 B9_2 B3_2 C2_2 61.51(17) . . . . ?
B4_2 B9_2 B3_2 C2_2 98.50(14) . . . . ?
B12_2 B9_2 B3_2 C2_2 -1.83(18) . . . . ?
B8_2 B9_2 B3_2 C1_2 -99.28(15) . . . . ?
B10_2 B9_2 B3_2 C1_2 1.27(19) . . . . ?
B4_2 B9_2 B3_2 C1_2 38.26(13) . . . . ?
B12_2 B9_2 B3_2 C1_2 -62.06(17) . . . . ?
B8_2 B9_2 B3_2 B4_2 -137.54(15) . . . . ?
B10_2 B9_2 B3_2 B4_2 -36.99(14) . . . . ?
B12_2 B9_2 B3_2 B4_2 -100.32(16) . . . . ?
B10_2 B9_2 B3_2 B8_2 100.55(16) . . . . ?
B4_2 B9_2 B3_2 B8_2 137.54(15) . . . . ?
B12_2 B9_2 B3_2 B8_2 37.22(13) . . . . ?
C1_2 B4_2 B3_2 C2_2 36.49(11) . . . . ?
B5_2 B4_2 B3_2 C2_2 1.13(17) . . . . ?
B10_2 B4_2 B3_2 C2_2 -62.81(16) . . . . ?
B9_2 B4_2 B3_2 C2_2 -99.81(14) . . . . ?
B5_2 B4_2 B3_2 C1_2 -35.36(12) . . . . ?
B10_2 B4_2 B3_2 C1_2 -99.30(14) . . . . ?
B9_2 B4_2 B3_2 C1_2 -136.30(14) . . . . ?
C1_2 B4_2 B3_2 B9_2 136.30(14) . . . . ?
B5_2 B4_2 B3_2 B9_2 100.94(15) . . . . ?
B10_2 B4_2 B3_2 B9_2 36.99(14) . . . . ?
C1_2 B4_2 B3_2 B8_2 98.05(14) . . . . ?
B5_2 B4_2 B3_2 B8_2 62.69(17) . . . . ?
B10_2 B4_2 B3_2 B8_2 -1.26(18) . . . . ?
B9_2 B4_2 B3_2 B8_2 -38.25(13) . . . . ?
B7_2 B8_2 B3_2 C2_2 34.05(12) . . . . ?
B9_2 B8_2 B3_2 C2_2 134.81(14) . . . . ?
B12_2 B8_2 B3_2 C2_2 97.40(15) . . . . ?
C2_2 B8_2 B3_2 C1_2 -34.21(11) . . . . ?
B7_2 B8_2 B3_2 C1_2 -0.16(17) . . . . ?
B9_2 B8_2 B3_2 C1_2 100.60(14) . . . . ?
B12_2 B8_2 B3_2 C1_2 63.19(16) . . . . ?
C2_2 B8_2 B3_2 B9_2 -134.81(14) . . . . ?
B7_2 B8_2 B3_2 B9_2 -100.76(15) . . . . ?
B12_2 B8_2 B3_2 B9_2 -37.41(14) . . . . ?
C2_2 B8_2 B3_2 B4_2 -96.32(14) . . . . ?
B7_2 B8_2 B3_2 B4_2 -62.28(17) . . . . ?
B9_2 B8_2 B3_2 B4_2 38.49(14) . . . . ?
B12_2 B8_2 B3_2 B4_2 1.07(19) . . . . ?
C12_1 C13_1 C1_3 C2_3 100.80(17) . . . . ?
C14_1 C13_1 C1_3 C2_3 -19.8(2) . . . . ?
C12_1 C13_1 C1_3 C6_3 -77.38(18) . . . . ?
C14_1 C13_1 C1_3 C6_3 161.98(14) . . . . ?
C6_3 C1_3 C2_3 C3_3 -1.0(2) . . . . ?
C13_1 C1_3 C2_3 C3_3 -179.24(14) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.8(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.4(2) . . . . ?
C2_3 C3_3 C4_3 Br4_3 -179.44(12) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.3(2) . . . . ?
Br4_3 C4_3 C5_3 C6_3 178.57(12) . . . . ?
C4_3 C5_3 C6_3 C1_3 1.0(2) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.1(2) . . . . ?
C13_1 C1_3 C6_3 C5_3 178.36(14) . . . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.059



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2172393'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H29 B11'
_chemical_formula_sum            'C23 H29 B11'
_chemical_formula_weight         424.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.92560(10)
_cell_length_b                   12.18130(10)
_cell_length_c                   24.8883(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.6110(10)
_cell_angle_gamma                90
_cell_volume                     4785.66(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50171
_cell_measurement_theta_min      2.8470
_cell_measurement_theta_max      77.1850

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    0.425
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82910
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.799
_diffrn_reflns_theta_max         72.120
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9421
_reflns_number_gt                8689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+1.8144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9421
_refine_ls_number_parameters     635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.92543(8) 0.45864(11) 0.91089(5) 0.0187(3) Uani 1 1 d . . . . .
C1_1 C 1.01367(7) 0.40392(9) 0.90799(5) 0.0200(2) Uani 1 1 d . . . . .
C2_1 C 1.04873(7) 0.32759(10) 0.94714(5) 0.0230(2) Uani 1 1 d . . . . .
H2_1 H 1.016810 0.306534 0.975102 0.028 Uiso 1 1 calc R U . . .
C3_1 C 1.12844(8) 0.28208(10) 0.94620(5) 0.0266(3) Uani 1 1 d . . . . .
H3_1 H 1.150896 0.232038 0.973685 0.032 Uiso 1 1 calc R U . . .
C4_1 C 1.17507(8) 0.30995(10) 0.90504(6) 0.0276(3) Uani 1 1 d . . . . .
H4_1 H 1.228931 0.277443 0.903528 0.033 Uiso 1 1 calc R U . . .
C5_1 C 1.14272(8) 0.38562(10) 0.86600(5) 0.0251(3) Uani 1 1 d . . . . .
H5_1 H 1.175057 0.404655 0.837925 0.030 Uiso 1 1 calc R U . . .
C6_1 C 1.06351(7) 0.43440(9) 0.86714(5) 0.0205(2) Uani 1 1 d . . . . .
C7_1 C 1.03282(7) 0.51394(10) 0.82329(5) 0.0211(2) Uani 1 1 d . . . . .
C8_1 C 1.03585(8) 0.48553(10) 0.76910(5) 0.0258(3) Uani 1 1 d . . . . .
H8_1 H 1.058076 0.416121 0.760780 0.031 Uiso 1 1 calc R U . . .
C9_1 C 1.00696(9) 0.55699(11) 0.72734(5) 0.0282(3) Uani 1 1 d . . . . .
H9_1 H 1.008573 0.536169 0.690711 0.034 Uiso 1 1 calc R U . . .
C10_1 C 0.97562(8) 0.65930(11) 0.73943(5) 0.0271(3) Uani 1 1 d . . . . .
H10_1 H 0.955195 0.708382 0.711016 0.033 Uiso 1 1 calc R U . . .
C11_1 C 0.97419(8) 0.68971(10) 0.79310(5) 0.0235(2) Uani 1 1 d . . . . .
H11_1 H 0.953596 0.760261 0.801057 0.028 Uiso 1 1 calc R U . . .
C12_1 C 1.00246(7) 0.61844(10) 0.83544(5) 0.0197(2) Uani 1 1 d . . . . .
C13_1 C 0.99604(7) 0.64703(9) 0.89429(5) 0.0193(2) Uani 1 1 d . . . . .
H13_1 H 1.046494 0.613881 0.916662 0.023 Uiso 1 1 calc R U . . .
C14_1 C 0.91749(7) 0.58651(9) 0.90912(5) 0.0200(2) Uani 1 1 d . . . . .
H14A_1 H 0.868193 0.606531 0.882387 0.024 Uiso 1 1 calc R U . . .
H14B_1 H 0.905852 0.612592 0.945072 0.024 Uiso 1 1 calc R U . . .
C1_2 C 0.99859(7) 0.76944(10) 0.90585(4) 0.0198(2) Uani 1 1 d . . . . .
C2_2 C 0.92874(8) 0.82923(10) 0.91706(5) 0.0261(3) Uani 1 1 d . . . . .
H2_2 H 0.875281 0.794049 0.915853 0.031 Uiso 1 1 calc R U . . .
C3_2 C 0.93633(9) 0.94023(11) 0.93006(6) 0.0317(3) Uani 1 1 d . . . . .
H3_2 H 0.888067 0.980045 0.937818 0.038 Uiso 1 1 calc R U . . .
C4_2 C 1.01336(9) 0.99301(10) 0.93177(5) 0.0291(3) Uani 1 1 d . . . . .
H4_2 H 1.018321 1.068557 0.941128 0.035 Uiso 1 1 calc R U . . .
C5_2 C 1.08331(8) 0.93511(11) 0.91976(5) 0.0274(3) Uani 1 1 d . . . . .
H5_2 H 1.136310 0.971168 0.920331 0.033 Uiso 1 1 calc R U . . .
C6_2 C 1.07601(8) 0.82462(10) 0.90691(5) 0.0241(2) Uani 1 1 d . . . . .
H6_2 H 1.124326 0.785540 0.898676 0.029 Uiso 1 1 calc R U . . .
C1_3 C 0.84065(7) 0.39201(9) 0.91775(5) 0.0184(2) Uani 1 1 d . . . . .
C2_3 C 0.82137(7) 0.26913(10) 0.88792(5) 0.0211(2) Uani 1 1 d . . . . .
C3_3 C 0.88609(8) 0.21759(11) 0.85637(5) 0.0263(3) Uani 1 1 d . . . . .
H3A_3 H 0.860227 0.155732 0.835076 0.039 Uiso 1 1 calc R U . . .
H3B_3 H 0.934364 0.191300 0.881615 0.039 Uiso 1 1 calc R U . . .
H3C_3 H 0.905627 0.272334 0.831964 0.039 Uiso 1 1 calc R U . . .
B3_3 B 0.84081(8) 0.27428(11) 0.95733(5) 0.0214(3) Uani 1 1 d . . . . .
H3_3 H 0.898951 0.239738 0.981739 0.033(4) Uiso 1 1 calc R . . . .
B4_3 B 0.79253(9) 0.39854(11) 0.97562(5) 0.0225(3) Uani 1 1 d . . . . .
H4_3 H 0.818730 0.446584 1.012423 0.032(4) Uiso 1 1 calc R . . . .
B5_3 B 0.74631(8) 0.46451(11) 0.91531(6) 0.0218(3) Uani 1 1 d . . . . .
H5_3 H 0.741348 0.556112 0.912647 0.032(4) Uiso 1 1 calc R . . . .
B6_3 B 0.76909(8) 0.38423(11) 0.85956(5) 0.0224(3) Uani 1 1 d . . . . .
H6_3 H 0.780457 0.422130 0.820156 0.034(4) Uiso 1 1 calc R . . . .
B7_3 B 0.71710(9) 0.25564(12) 0.86347(6) 0.0269(3) Uani 1 1 d . . . . .
H7_3 H 0.693293 0.208095 0.826019 0.038(4) Uiso 1 1 calc R . . . .
B8_3 B 0.76089(9) 0.18870(12) 0.92398(6) 0.0255(3) Uani 1 1 d . . . . .
H8_3 H 0.765558 0.097078 0.926657 0.044(5) Uiso 1 1 calc R . . . .
B9_3 B 0.74036(9) 0.27028(12) 0.97993(6) 0.0264(3) Uani 1 1 d . . . . .
H9_3 H 0.731332 0.233295 1.019961 0.033(4) Uiso 1 1 calc R . . . .
B10_3 B 0.68135(9) 0.38734(12) 0.95356(6) 0.0260(3) Uani 1 1 d . . . . .
H10_3 H 0.633123 0.427098 0.976130 0.037(4) Uiso 1 1 calc R . . . .
B11_3 B 0.66720(9) 0.37824(12) 0.88115(6) 0.0259(3) Uani 1 1 d . . . . .
H11_3 H 0.609769 0.411929 0.855627 0.038(4) Uiso 1 1 calc R . . . .
B12_3 B 0.66252(9) 0.25785(13) 0.92129(7) 0.0285(3) Uani 1 1 d . . . . .
H12_3 H 0.601708 0.212270 0.922423 0.043(5) Uiso 1 1 calc R . . . .
B1_4 B 0.49843(8) 0.30235(11) 0.63472(5) 0.0197(3) Uani 1 1 d . . . . .
C1_4 C 0.54527(7) 0.19739(9) 0.61828(5) 0.0200(2) Uani 1 1 d . . . . .
C2_4 C 0.50030(7) 0.10469(10) 0.59670(5) 0.0216(2) Uani 1 1 d . . . . .
H2_4 H 0.440145 0.105557 0.592787 0.026 Uiso 1 1 calc R U . . .
C3_4 C 0.54134(8) 0.01186(10) 0.58094(5) 0.0253(3) Uani 1 1 d . . . . .
H3_4 H 0.509469 -0.048939 0.565479 0.030 Uiso 1 1 calc R U . . .
C4_4 C 0.62935(8) 0.00841(10) 0.58793(5) 0.0268(3) Uani 1 1 d . . . . .
H4_4 H 0.657848 -0.055657 0.578220 0.032 Uiso 1 1 calc R U . . .
C5_4 C 0.67540(8) 0.09845(10) 0.60907(5) 0.0243(3) Uani 1 1 d . . . . .
H5_4 H 0.735530 0.095269 0.613896 0.029 Uiso 1 1 calc R U . . .
C6_4 C 0.63512(7) 0.19409(10) 0.62347(5) 0.0208(2) Uani 1 1 d . . . . .
C7_4 C 0.68818(7) 0.28788(10) 0.64631(5) 0.0216(2) Uani 1 1 d . . . . .
C8_4 C 0.75637(8) 0.26738(12) 0.68686(5) 0.0267(3) Uani 1 1 d . . . . .
H8_4 H 0.767535 0.194401 0.699254 0.032 Uiso 1 1 calc R U . . .
C9_4 C 0.80777(8) 0.35246(13) 0.70910(5) 0.0304(3) Uani 1 1 d . . . . .
H9_4 H 0.854239 0.337427 0.736153 0.036 Uiso 1 1 calc R U . . .
C10_4 C 0.79115(8) 0.45905(12) 0.69178(5) 0.0298(3) Uani 1 1 d . . . . .
H10_4 H 0.825207 0.517623 0.707658 0.036 Uiso 1 1 calc R U . . .
C11_4 C 0.72466(8) 0.48042(11) 0.65117(5) 0.0249(3) Uani 1 1 d . . . . .
H11_4 H 0.714151 0.553816 0.639231 0.030 Uiso 1 1 calc R U . . .
C12_4 C 0.67293(7) 0.39621(10) 0.62752(5) 0.0206(2) Uani 1 1 d . . . . .
C13_4 C 0.59875(7) 0.41946(9) 0.58344(5) 0.0194(2) Uani 1 1 d . . . . .
H13_4 H 0.596071 0.357370 0.556978 0.023 Uiso 1 1 calc R U . . .
C14_4 C 0.51647(7) 0.41596(9) 0.60972(5) 0.0207(2) Uani 1 1 d . . . . .
H14A_4 H 0.468291 0.435205 0.581977 0.025 Uiso 1 1 calc R U . . .
H14B_4 H 0.519804 0.472372 0.638553 0.025 Uiso 1 1 calc R U . . .
C1_5 C 0.61161(7) 0.52403(9) 0.55221(5) 0.0202(2) Uani 1 1 d . . . . .
C2_5 C 0.67403(7) 0.52539(10) 0.51756(5) 0.0219(2) Uani 1 1 d . . . . .
H2_5 H 0.705670 0.460629 0.513191 0.026 Uiso 1 1 calc R U . . .
C3_5 C 0.69047(8) 0.61965(10) 0.48950(5) 0.0243(3) Uani 1 1 d . . . . .
H3_5 H 0.733017 0.618909 0.466114 0.029 Uiso 1 1 calc R U . . .
C4_5 C 0.64491(8) 0.71522(10) 0.49547(5) 0.0258(3) Uani 1 1 d . . . . .
H4_5 H 0.657029 0.780417 0.477010 0.031 Uiso 1 1 calc R U . . .
C5_5 C 0.58171(9) 0.71422(10) 0.52862(6) 0.0300(3) Uani 1 1 d . . . . .
H5_5 H 0.549158 0.778558 0.532124 0.036 Uiso 1 1 calc R U . . .
C6_5 C 0.56546(8) 0.61951(10) 0.55691(6) 0.0279(3) Uani 1 1 d . . . . .
H6_5 H 0.522172 0.620259 0.579756 0.033 Uiso 1 1 calc R U . . .
C1_6 C 0.42914(7) 0.29750(9) 0.67654(5) 0.0196(2) Uani 1 1 d . . . . .
C2_6 C 0.45923(8) 0.25017(11) 0.73926(5) 0.0241(3) Uani 1 1 d . . . . .
C3_6 C 0.54925(8) 0.20962(13) 0.75347(6) 0.0338(3) Uani 1 1 d . . . . .
H3A_6 H 0.559035 0.147530 0.730037 0.051 Uiso 1 1 calc R U . . .
H3B_6 H 0.558202 0.186030 0.791442 0.051 Uiso 1 1 calc R U . . .
H3C_6 H 0.588803 0.269022 0.748123 0.051 Uiso 1 1 calc R U . . .
B4_6 B 0.37772(9) 0.18610(13) 0.76504(6) 0.0265(3) Uani 1 1 d . . . . .
H4_6 H 0.385661 0.115015 0.793806 0.051(5) Uiso 1 1 calc R . . . .
B5_6 B 0.41068(10) 0.32045(14) 0.78594(6) 0.0318(3) Uani 1 1 d . . . . .
H5_6 H 0.440531 0.337725 0.828410 0.053(5) Uiso 1 1 calc R . . . .
B6_6 B 0.44434(10) 0.38960(12) 0.72973(6) 0.0273(3) Uani 1 1 d . . . . .
H6_6 H 0.496483 0.451944 0.734752 0.040(4) Uiso 1 1 calc R . . . .
B7_6 B 0.28954(9) 0.19751(12) 0.71355(6) 0.0263(3) Uani 1 1 d . . . . .
H7_6 H 0.238159 0.134156 0.707943 0.035(4) Uiso 1 1 calc R . . . .
B8_6 B 0.30117(10) 0.28985(13) 0.76959(6) 0.0300(3) Uani 1 1 d . . . . .
H8_6 H 0.257416 0.287321 0.801290 0.042(5) Uiso 1 1 calc R . . . .
B9_6 B 0.34237(10) 0.41643(13) 0.74803(7) 0.0331(3) Uani 1 1 d . . . . .
H9_6 H 0.326011 0.497229 0.765444 0.046(5) Uiso 1 1 calc R . . . .
B10_6 B 0.35633(9) 0.40163(12) 0.67865(6) 0.0266(3) Uani 1 1 d . . . . .
H10_6 H 0.349542 0.472763 0.649893 0.044(5) Uiso 1 1 calc R . . . .
B11_6 B 0.32442(8) 0.26685(12) 0.65744(6) 0.0245(3) Uani 1 1 d . . . . .
H11_6 H 0.296956 0.249137 0.614539 0.034(4) Uiso 1 1 calc R . . . .
B12_6 B 0.26742(9) 0.34020(13) 0.70303(6) 0.0299(3) Uani 1 1 d . . . . .
H12_6 H 0.201386 0.370823 0.690609 0.041(5) Uiso 1 1 calc R . . . .
B3_6 B 0.39133(9) 0.17142(11) 0.69622(6) 0.0227(3) Uani 1 1 d . . . . .
H3_6 H 0.408679 0.090565 0.679307 0.038(4) Uiso 1 1 calc R . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1_1 C14_1 1.5628(17) . ?
B1_1 C1_1 1.5655(17) . ?
B1_1 C1_3 1.6038(17) . ?
C1_1 C2_1 1.4077(17) . ?
C1_1 C6_1 1.4196(16) . ?
C2_1 C3_1 1.3881(17) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3850(19) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3880(19) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3980(17) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.4924(16) . ?
C7_1 C8_1 1.3994(17) . ?
C7_1 C12_1 1.4087(17) . ?
C8_1 C9_1 1.3866(19) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.3902(19) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.3891(18) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.3934(17) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.5221(16) . ?
C13_1 C1_2 1.5181(16) . ?
C13_1 C14_1 1.5384(15) . ?
C13_1 H13_1 1.0000 . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C1_2 C2_2 1.3886(17) . ?
C1_2 C6_2 1.4014(17) . ?
C2_2 C3_2 1.3918(19) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.381(2) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.384(2) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3847(18) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.6809(16) . ?
C1_3 B4_3 1.7207(17) . ?
C1_3 B6_3 1.7227(17) . ?
C1_3 B5_3 1.7369(17) . ?
C1_3 B3_3 1.7397(17) . ?
C2_3 C3_3 1.5125(17) . ?
C2_3 B7_3 1.6992(17) . ?
C2_3 B8_3 1.7095(18) . ?
C2_3 B3_3 1.7154(18) . ?
C2_3 B6_3 1.7325(18) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
B3_3 B8_3 1.7651(19) . ?
B3_3 B9_3 1.7652(19) . ?
B3_3 B4_3 1.7839(19) . ?
B3_3 H3_3 1.1200 . ?
B4_3 B5_3 1.7742(19) . ?
B4_3 B9_3 1.779(2) . ?
B4_3 B10_3 1.788(2) . ?
B4_3 H4_3 1.1200 . ?
B5_3 B10_3 1.767(2) . ?
B5_3 B11_3 1.769(2) . ?
B5_3 B6_3 1.7739(19) . ?
B5_3 H5_3 1.1200 . ?
B6_3 B11_3 1.777(2) . ?
B6_3 B7_3 1.781(2) . ?
B6_3 H6_3 1.1200 . ?
B7_3 B8_3 1.772(2) . ?
B7_3 B11_3 1.774(2) . ?
B7_3 B12_3 1.777(2) . ?
B7_3 H7_3 1.1200 . ?
B8_3 B12_3 1.772(2) . ?
B8_3 B9_3 1.776(2) . ?
B8_3 H8_3 1.1200 . ?
B9_3 B10_3 1.784(2) . ?
B9_3 B12_3 1.792(2) . ?
B9_3 H9_3 1.1200 . ?
B10_3 B12_3 1.777(2) . ?
B10_3 B11_3 1.790(2) . ?
B10_3 H10_3 1.1200 . ?
B11_3 B12_3 1.782(2) . ?
B11_3 H11_3 1.1200 . ?
B12_3 H12_3 1.1200 . ?
B1_4 C14_4 1.5596(17) . ?
B1_4 C1_4 1.5620(17) . ?
B1_4 C1_6 1.6151(17) . ?
C1_4 C2_4 1.4052(17) . ?
C1_4 C6_4 1.4201(16) . ?
C2_4 C3_4 1.3884(17) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.3899(18) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3840(18) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3993(17) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.4884(17) . ?
C7_4 C8_4 1.4036(17) . ?
C7_4 C12_4 1.4103(17) . ?
C8_4 C9_4 1.389(2) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.383(2) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.3882(19) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.3960(17) . ?
C11_4 H11_4 0.9500 . ?
C12_4 C13_4 1.5285(16) . ?
C13_4 C1_5 1.5200(16) . ?
C13_4 C14_4 1.5406(15) . ?
C13_4 H13_4 1.0000 . ?
C14_4 H14A_4 0.9900 . ?
C14_4 H14B_4 0.9900 . ?
C1_5 C6_5 1.3890(17) . ?
C1_5 C2_5 1.3997(17) . ?
C2_5 C3_5 1.3868(17) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.3900(18) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.3835(19) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.3936(18) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.6736(16) . ?
C1_6 B11_6 1.7137(17) . ?
C1_6 B10_6 1.7240(18) . ?
C1_6 B6_6 1.7277(18) . ?
C1_6 B3_6 1.7434(18) . ?
C2_6 C3_6 1.5133(17) . ?
C2_6 B5_6 1.7083(19) . ?
C2_6 B4_6 1.7105(19) . ?
C2_6 B3_6 1.7118(18) . ?
C2_6 B6_6 1.727(2) . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
B4_6 B3_6 1.7638(19) . ?
B4_6 B8_6 1.770(2) . ?
B4_6 B5_6 1.775(2) . ?
B4_6 B7_6 1.777(2) . ?
B4_6 H4_6 1.1200 . ?
B5_6 B6_6 1.776(2) . ?
B5_6 B8_6 1.777(2) . ?
B5_6 B9_6 1.780(2) . ?
B5_6 H5_6 1.1200 . ?
B6_6 B10_6 1.769(2) . ?
B6_6 B9_6 1.774(2) . ?
B6_6 H6_6 1.1200 . ?
B7_6 B3_6 1.7607(19) . ?
B7_6 B8_6 1.782(2) . ?
B7_6 B11_6 1.782(2) . ?
B7_6 B12_6 1.786(2) . ?
B7_6 H7_6 1.1200 . ?
B8_6 B12_6 1.781(2) . ?
B8_6 B9_6 1.786(2) . ?
B8_6 H8_6 1.1200 . ?
B9_6 B10_6 1.779(2) . ?
B9_6 B12_6 1.785(2) . ?
B9_6 H9_6 1.1200 . ?
B10_6 B12_6 1.778(2) . ?
B10_6 B11_6 1.778(2) . ?
B10_6 H10_6 1.1200 . ?
B11_6 B3_6 1.774(2) . ?
B11_6 B12_6 1.784(2) . ?
B11_6 H11_6 1.1200 . ?
B12_6 H12_6 1.1200 . ?
B3_6 H3_6 1.1200 . ?

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
C14_1 B1_1 C1_1 119.53(10) . . ?
C14_1 B1_1 C1_3 116.18(10) . . ?
C1_1 B1_1 C1_3 124.26(10) . . ?
C2_1 C1_1 C6_1 117.40(11) . . ?
C2_1 C1_1 B1_1 121.71(10) . . ?
C6_1 C1_1 B1_1 120.80(10) . . ?
C3_1 C2_1 C1_1 122.15(11) . . ?
C3_1 C2_1 H2_1 118.9 . . ?
C1_1 C2_1 H2_1 118.9 . . ?
C4_1 C3_1 C2_1 119.71(12) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C3_1 C4_1 C5_1 119.66(12) . . ?
C3_1 C4_1 H4_1 120.2 . . ?
C5_1 C4_1 H4_1 120.2 . . ?
C4_1 C5_1 C6_1 121.35(12) . . ?
C4_1 C5_1 H5_1 119.3 . . ?
C6_1 C5_1 H5_1 119.3 . . ?
C5_1 C6_1 C1_1 119.67(11) . . ?
C5_1 C6_1 C7_1 118.04(11) . . ?
C1_1 C6_1 C7_1 122.24(10) . . ?
C8_1 C7_1 C12_1 119.14(11) . . ?
C8_1 C7_1 C6_1 119.63(11) . . ?
C12_1 C7_1 C6_1 121.21(10) . . ?
C9_1 C8_1 C7_1 121.11(12) . . ?
C9_1 C8_1 H8_1 119.4 . . ?
C7_1 C8_1 H8_1 119.4 . . ?
C8_1 C9_1 C10_1 119.58(11) . . ?
C8_1 C9_1 H9_1 120.2 . . ?
C10_1 C9_1 H9_1 120.2 . . ?
C11_1 C10_1 C9_1 119.95(12) . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C10_1 C11_1 C12_1 121.08(12) . . ?
C10_1 C11_1 H11_1 119.5 . . ?
C12_1 C11_1 H11_1 119.5 . . ?
C11_1 C12_1 C7_1 119.10(11) . . ?
C11_1 C12_1 C13_1 121.95(11) . . ?
C7_1 C12_1 C13_1 118.82(10) . . ?
C1_2 C13_1 C12_1 113.79(9) . . ?
C1_2 C13_1 C14_1 115.31(10) . . ?
C12_1 C13_1 C14_1 106.35(9) . . ?
C1_2 C13_1 H13_1 107.0 . . ?
C12_1 C13_1 H13_1 107.0 . . ?
C14_1 C13_1 H13_1 107.0 . . ?
C13_1 C14_1 B1_1 114.77(10) . . ?
C13_1 C14_1 H14A_1 108.6 . . ?
B1_1 C14_1 H14A_1 108.6 . . ?
C13_1 C14_1 H14B_1 108.6 . . ?
B1_1 C14_1 H14B_1 108.6 . . ?
H14A_1 C14_1 H14B_1 107.6 . . ?
C2_2 C1_2 C6_2 118.09(11) . . ?
C2_2 C1_2 C13_1 123.45(11) . . ?
C6_2 C1_2 C13_1 118.43(11) . . ?
C1_2 C2_2 C3_2 120.60(12) . . ?
C1_2 C2_2 H2_2 119.7 . . ?
C3_2 C2_2 H2_2 119.7 . . ?
C4_2 C3_2 C2_2 120.60(12) . . ?
C4_2 C3_2 H3_2 119.7 . . ?
C2_2 C3_2 H3_2 119.7 . . ?
C3_2 C4_2 C5_2 119.56(12) . . ?
C3_2 C4_2 H4_2 120.2 . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C4_2 C5_2 C6_2 119.99(12) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 121.15(12) . . ?
C5_2 C6_2 H6_2 119.4 . . ?
C1_2 C6_2 H6_2 119.4 . . ?
B1_1 C1_3 C2_3 120.71(9) . . ?
B1_1 C1_3 B4_3 122.70(9) . . ?
C2_3 C1_3 B4_3 109.59(9) . . ?
B1_1 C1_3 B6_3 114.26(9) . . ?
C2_3 C1_3 B6_3 61.18(7) . . ?
B4_3 C1_3 B6_3 112.82(9) . . ?
B1_1 C1_3 B5_3 118.40(9) . . ?
C2_3 C1_3 B5_3 109.32(9) . . ?
B4_3 C1_3 B5_3 61.74(7) . . ?
B6_3 C1_3 B5_3 61.69(7) . . ?
B1_1 C1_3 B3_3 122.64(9) . . ?
C2_3 C1_3 B3_3 60.17(7) . . ?
B4_3 C1_3 B3_3 62.06(8) . . ?
B6_3 C1_3 B3_3 112.46(9) . . ?
B5_3 C1_3 B3_3 112.04(9) . . ?
C3_3 C2_3 C1_3 120.12(10) . . ?
C3_3 C2_3 B7_3 118.35(10) . . ?
C1_3 C2_3 B7_3 110.91(9) . . ?
C3_3 C2_3 B8_3 120.32(10) . . ?
C1_3 C2_3 B8_3 111.17(9) . . ?
B7_3 C2_3 B8_3 62.65(8) . . ?
C3_3 C2_3 B3_3 119.57(10) . . ?
C1_3 C2_3 B3_3 61.62(7) . . ?
B7_3 C2_3 B3_3 113.68(10) . . ?
B8_3 C2_3 B3_3 62.05(8) . . ?
C3_3 C2_3 B6_3 116.63(10) . . ?
C1_3 C2_3 B6_3 60.60(7) . . ?
B7_3 C2_3 B6_3 62.50(8) . . ?
B8_3 C2_3 B6_3 113.82(9) . . ?
B3_3 C2_3 B6_3 113.18(9) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 B3_3 C1_3 58.22(7) . . ?
C2_3 B3_3 B8_3 58.81(8) . . ?
C1_3 B3_3 B8_3 105.88(9) . . ?
C2_3 B3_3 B9_3 105.64(9) . . ?
C1_3 B3_3 B9_3 105.65(9) . . ?
B8_3 B3_3 B9_3 60.40(8) . . ?
C2_3 B3_3 B4_3 105.16(9) . . ?
C1_3 B3_3 B4_3 58.45(7) . . ?
B8_3 B3_3 B4_3 108.22(9) . . ?
B9_3 B3_3 B4_3 60.18(8) . . ?
C2_3 B3_3 H3_3 123.9 . . ?
C1_3 B3_3 H3_3 123.8 . . ?
B8_3 B3_3 H3_3 121.7 . . ?
B9_3 B3_3 H3_3 122.4 . . ?
B4_3 B3_3 H3_3 122.3 . . ?
C1_3 B4_3 B5_3 59.58(7) . . ?
C1_3 B4_3 B9_3 105.85(10) . . ?
B5_3 B4_3 B9_3 107.70(10) . . ?
C1_3 B4_3 B3_3 59.49(7) . . ?
B5_3 B4_3 B3_3 108.24(9) . . ?
B9_3 B4_3 B3_3 59.39(8) . . ?
C1_3 B4_3 B10_3 105.79(9) . . ?
B5_3 B4_3 B10_3 59.45(8) . . ?
B9_3 B4_3 B10_3 60.02(8) . . ?
B3_3 B4_3 B10_3 107.44(10) . . ?
C1_3 B4_3 H4_3 123.4 . . ?
B5_3 B4_3 H4_3 121.5 . . ?
B9_3 B4_3 H4_3 122.4 . . ?
B3_3 B4_3 H4_3 121.7 . . ?
B10_3 B4_3 H4_3 122.5 . . ?
C1_3 B5_3 B10_3 106.04(9) . . ?
C1_3 B5_3 B11_3 105.80(9) . . ?
B10_3 B5_3 B11_3 60.82(8) . . ?
C1_3 B5_3 B6_3 58.76(7) . . ?
B10_3 B5_3 B6_3 108.86(10) . . ?
B11_3 B5_3 B6_3 60.21(8) . . ?
C1_3 B5_3 B4_3 58.68(7) . . ?
B10_3 B5_3 B4_3 60.67(8) . . ?
B11_3 B5_3 B4_3 109.07(10) . . ?
B6_3 B5_3 B4_3 107.89(9) . . ?
C1_3 B5_3 H5_3 124.2 . . ?
B10_3 B5_3 H5_3 121.4 . . ?
B11_3 B5_3 H5_3 121.5 . . ?
B6_3 B5_3 H5_3 121.5 . . ?
B4_3 B5_3 H5_3 121.3 . . ?
C1_3 B6_3 C2_3 58.22(7) . . ?
C1_3 B6_3 B5_3 59.55(7) . . ?
C2_3 B6_3 B5_3 105.33(9) . . ?
C1_3 B6_3 B11_3 106.08(9) . . ?
C2_3 B6_3 B11_3 104.62(9) . . ?
B5_3 B6_3 B11_3 59.77(8) . . ?
C1_3 B6_3 B7_3 105.25(9) . . ?
C2_3 B6_3 B7_3 57.83(7) . . ?
B5_3 B6_3 B7_3 107.30(10) . . ?
B11_3 B6_3 B7_3 59.83(8) . . ?
C1_3 B6_3 H6_3 123.2 . . ?
C2_3 B6_3 H6_3 124.4 . . ?
B5_3 B6_3 H6_3 122.1 . . ?
B11_3 B6_3 H6_3 122.8 . . ?
B7_3 B6_3 H6_3 122.7 . . ?
C2_3 B7_3 B8_3 58.96(7) . . ?
C2_3 B7_3 B11_3 106.16(10) . . ?
B8_3 B7_3 B11_3 108.38(10) . . ?
C2_3 B7_3 B12_3 105.56(10) . . ?
B8_3 B7_3 B12_3 59.90(8) . . ?
B11_3 B7_3 B12_3 60.22(8) . . ?
C2_3 B7_3 B6_3 59.66(7) . . ?
B8_3 B7_3 B6_3 108.53(10) . . ?
B11_3 B7_3 B6_3 59.99(8) . . ?
B12_3 B7_3 B6_3 108.17(10) . . ?
C2_3 B7_3 H7_3 123.7 . . ?
B8_3 B7_3 H7_3 121.4 . . ?
B11_3 B7_3 H7_3 121.9 . . ?
B12_3 B7_3 H7_3 122.3 . . ?
B6_3 B7_3 H7_3 121.2 . . ?
C2_3 B8_3 B3_3 59.14(7) . . ?
C2_3 B8_3 B12_3 105.33(10) . . ?
B3_3 B8_3 B12_3 108.41(10) . . ?
C2_3 B8_3 B7_3 58.39(8) . . ?
B3_3 B8_3 B7_3 107.82(10) . . ?
B12_3 B8_3 B7_3 60.18(8) . . ?
C2_3 B8_3 B9_3 105.43(10) . . ?
B3_3 B8_3 B9_3 59.80(8) . . ?
B12_3 B8_3 B9_3 60.67(8) . . ?
B7_3 B8_3 B9_3 108.44(10) . . ?
C2_3 B8_3 H8_3 124.4 . . ?
B3_3 B8_3 H8_3 121.5 . . ?
B12_3 B8_3 H8_3 121.8 . . ?
B7_3 B8_3 H8_3 121.6 . . ?
B9_3 B8_3 H8_3 121.9 . . ?
B3_3 B9_3 B8_3 59.80(8) . . ?
B3_3 B9_3 B4_3 60.43(8) . . ?
B8_3 B9_3 B4_3 107.95(10) . . ?
B3_3 B9_3 B10_3 108.43(10) . . ?
B8_3 B9_3 B10_3 107.54(10) . . ?
B4_3 B9_3 B10_3 60.24(8) . . ?
B3_3 B9_3 B12_3 107.53(10) . . ?
B8_3 B9_3 B12_3 59.56(8) . . ?
B4_3 B9_3 B12_3 107.65(10) . . ?
B10_3 B9_3 B12_3 59.60(8) . . ?
B3_3 B9_3 H9_3 121.5 . . ?
B8_3 B9_3 H9_3 122.1 . . ?
B4_3 B9_3 H9_3 121.5 . . ?
B10_3 B9_3 H9_3 121.7 . . ?
B12_3 B9_3 H9_3 122.3 . . ?
B5_3 B10_3 B12_3 107.73(10) . . ?
B5_3 B10_3 B9_3 107.81(9) . . ?
B12_3 B10_3 B9_3 60.41(8) . . ?
B5_3 B10_3 B4_3 59.88(7) . . ?
B12_3 B10_3 B4_3 107.90(10) . . ?
B9_3 B10_3 B4_3 59.74(8) . . ?
B5_3 B10_3 B11_3 59.67(8) . . ?
B12_3 B10_3 B11_3 59.92(8) . . ?
B9_3 B10_3 B11_3 108.11(10) . . ?
B4_3 B10_3 B11_3 107.54(10) . . ?
B5_3 B10_3 H10_3 122.0 . . ?
B12_3 B10_3 H10_3 121.6 . . ?
B9_3 B10_3 H10_3 121.6 . . ?
B4_3 B10_3 H10_3 122.0 . . ?
B11_3 B10_3 H10_3 121.9 . . ?
B5_3 B11_3 B7_3 107.77(9) . . ?
B5_3 B11_3 B6_3 60.02(8) . . ?
B7_3 B11_3 B6_3 60.18(8) . . ?
B5_3 B11_3 B12_3 107.42(10) . . ?
B7_3 B11_3 B12_3 59.97(9) . . ?
B6_3 B11_3 B12_3 108.12(10) . . ?
B5_3 B11_3 B10_3 59.51(8) . . ?
B7_3 B11_3 B10_3 107.52(10) . . ?
B6_3 B11_3 B10_3 107.68(9) . . ?
B12_3 B11_3 B10_3 59.69(8) . . ?
B5_3 B11_3 H11_3 122.1 . . ?
B7_3 B11_3 H11_3 121.8 . . ?
B6_3 B11_3 H11_3 121.5 . . ?
B12_3 B11_3 H11_3 121.9 . . ?
B10_3 B11_3 H11_3 122.2 . . ?
B8_3 B12_3 B7_3 59.92(8) . . ?
B8_3 B12_3 B10_3 108.02(10) . . ?
B7_3 B12_3 B10_3 107.94(10) . . ?
B8_3 B12_3 B11_3 108.07(10) . . ?
B7_3 B12_3 B11_3 59.81(8) . . ?
B10_3 B12_3 B11_3 60.38(8) . . ?
B8_3 B12_3 B9_3 59.77(8) . . ?
B7_3 B12_3 B9_3 107.52(10) . . ?
B10_3 B12_3 B9_3 59.99(8) . . ?
B11_3 B12_3 B9_3 108.15(10) . . ?
B8_3 B12_3 H12_3 121.8 . . ?
B7_3 B12_3 H12_3 122.0 . . ?
B10_3 B12_3 H12_3 121.6 . . ?
B11_3 B12_3 H12_3 121.5 . . ?
B9_3 B12_3 H12_3 121.9 . . ?
C14_4 B1_4 C1_4 120.14(10) . . ?
C14_4 B1_4 C1_6 117.86(10) . . ?
C1_4 B1_4 C1_6 121.99(10) . . ?
C2_4 C1_4 C6_4 117.94(10) . . ?
C2_4 C1_4 B1_4 121.40(10) . . ?
C6_4 C1_4 B1_4 120.65(10) . . ?
C3_4 C2_4 C1_4 121.81(11) . . ?
C3_4 C2_4 H2_4 119.1 . . ?
C1_4 C2_4 H2_4 119.1 . . ?
C2_4 C3_4 C4_4 119.60(12) . . ?
C2_4 C3_4 H3_4 120.2 . . ?
C4_4 C3_4 H3_4 120.2 . . ?
C5_4 C4_4 C3_4 119.90(11) . . ?
C5_4 C4_4 H4_4 120.1 . . ?
C3_4 C4_4 H4_4 120.1 . . ?
C4_4 C5_4 C6_4 121.29(11) . . ?
C4_4 C5_4 H5_4 119.4 . . ?
C6_4 C5_4 H5_4 119.4 . . ?
C5_4 C6_4 C1_4 119.39(11) . . ?
C5_4 C6_4 C7_4 118.72(11) . . ?
C1_4 C6_4 C7_4 121.82(10) . . ?
C8_4 C7_4 C12_4 119.19(11) . . ?
C8_4 C7_4 C6_4 118.96(11) . . ?
C12_4 C7_4 C6_4 121.83(10) . . ?
C9_4 C8_4 C7_4 120.84(12) . . ?
C9_4 C8_4 H8_4 119.6 . . ?
C7_4 C8_4 H8_4 119.6 . . ?
C10_4 C9_4 C8_4 119.86(12) . . ?
C10_4 C9_4 H9_4 120.1 . . ?
C8_4 C9_4 H9_4 120.1 . . ?
C9_4 C10_4 C11_4 119.94(12) . . ?
C9_4 C10_4 H10_4 120.0 . . ?
C11_4 C10_4 H10_4 120.0 . . ?
C10_4 C11_4 C12_4 121.32(12) . . ?
C10_4 C11_4 H11_4 119.3 . . ?
C12_4 C11_4 H11_4 119.3 . . ?
C11_4 C12_4 C7_4 118.79(11) . . ?
C11_4 C12_4 C13_4 121.56(11) . . ?
C7_4 C12_4 C13_4 119.61(10) . . ?
C1_5 C13_4 C12_4 112.25(9) . . ?
C1_5 C13_4 C14_4 114.84(9) . . ?
C12_4 C13_4 C14_4 108.06(9) . . ?
C1_5 C13_4 H13_4 107.1 . . ?
C12_4 C13_4 H13_4 107.1 . . ?
C14_4 C13_4 H13_4 107.1 . . ?
C13_4 C14_4 B1_4 113.96(10) . . ?
C13_4 C14_4 H14A_4 108.8 . . ?
B1_4 C14_4 H14A_4 108.8 . . ?
C13_4 C14_4 H14B_4 108.8 . . ?
B1_4 C14_4 H14B_4 108.8 . . ?
H14A_4 C14_4 H14B_4 107.7 . . ?
C6_5 C1_5 C2_5 117.96(11) . . ?
C6_5 C1_5 C13_4 123.37(11) . . ?
C2_5 C1_5 C13_4 118.66(10) . . ?
C3_5 C2_5 C1_5 121.12(11) . . ?
C3_5 C2_5 H2_5 119.4 . . ?
C1_5 C2_5 H2_5 119.4 . . ?
C2_5 C3_5 C4_5 120.24(11) . . ?
C2_5 C3_5 H3_5 119.9 . . ?
C4_5 C3_5 H3_5 119.9 . . ?
C5_5 C4_5 C3_5 119.18(12) . . ?
C5_5 C4_5 H4_5 120.4 . . ?
C3_5 C4_5 H4_5 120.4 . . ?
C4_5 C5_5 C6_5 120.47(12) . . ?
C4_5 C5_5 H5_5 119.8 . . ?
C6_5 C5_5 H5_5 119.8 . . ?
C1_5 C6_5 C5_5 120.99(12) . . ?
C1_5 C6_5 H6_5 119.5 . . ?
C5_5 C6_5 H6_5 119.5 . . ?
B1_4 C1_6 C2_6 118.56(9) . . ?
B1_4 C1_6 B11_6 123.51(10) . . ?
C2_6 C1_6 B11_6 109.36(9) . . ?
B1_4 C1_6 B10_6 120.82(10) . . ?
C2_6 C1_6 B10_6 109.61(9) . . ?
B11_6 C1_6 B10_6 62.29(8) . . ?
B1_4 C1_6 B6_6 115.58(9) . . ?
C2_6 C1_6 B6_6 61.00(8) . . ?
B11_6 C1_6 B6_6 112.73(9) . . ?
B10_6 C1_6 B6_6 61.67(8) . . ?
B1_4 C1_6 B3_6 120.28(9) . . ?
C2_6 C1_6 B3_6 60.09(7) . . ?
B11_6 C1_6 B3_6 61.73(8) . . ?
B10_6 C1_6 B3_6 112.39(9) . . ?
B6_6 C1_6 B3_6 112.04(9) . . ?
C3_6 C2_6 C1_6 118.40(10) . . ?
C3_6 C2_6 B5_6 120.32(11) . . ?
C1_6 C2_6 B5_6 111.24(10) . . ?
C3_6 C2_6 B4_6 120.39(11) . . ?
C1_6 C2_6 B4_6 111.67(9) . . ?
B5_6 C2_6 B4_6 62.57(8) . . ?
C3_6 C2_6 B3_6 117.62(11) . . ?
C1_6 C2_6 B3_6 61.98(7) . . ?
B5_6 C2_6 B3_6 113.65(10) . . ?
B4_6 C2_6 B3_6 62.04(8) . . ?
C3_6 C2_6 B6_6 117.50(11) . . ?
C1_6 C2_6 B6_6 61.05(8) . . ?
B5_6 C2_6 B6_6 62.24(9) . . ?
B4_6 C2_6 B6_6 113.77(10) . . ?
B3_6 C2_6 B6_6 113.66(10) . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 B4_6 B3_6 59.01(7) . . ?
C2_6 B4_6 B8_6 105.16(10) . . ?
B3_6 B4_6 B8_6 107.99(10) . . ?
C2_6 B4_6 B5_6 58.65(8) . . ?
B3_6 B4_6 B5_6 107.97(10) . . ?
B8_6 B4_6 B5_6 60.16(9) . . ?
C2_6 B4_6 B7_6 105.09(10) . . ?
B3_6 B4_6 B7_6 59.64(8) . . ?
B8_6 B4_6 B7_6 60.33(9) . . ?
B5_6 B4_6 B7_6 108.30(11) . . ?
C2_6 B4_6 H4_6 124.4 . . ?
B3_6 B4_6 H4_6 121.6 . . ?
B8_6 B4_6 H4_6 122.1 . . ?
B5_6 B4_6 H4_6 121.4 . . ?
B7_6 B4_6 H4_6 122.2 . . ?
C2_6 B5_6 B4_6 58.78(8) . . ?
C2_6 B5_6 B6_6 59.39(8) . . ?
B4_6 B5_6 B6_6 108.35(10) . . ?
C2_6 B5_6 B8_6 104.95(10) . . ?
B4_6 B5_6 B8_6 59.77(9) . . ?
B6_6 B5_6 B8_6 107.98(11) . . ?
C2_6 B5_6 B9_6 105.58(10) . . ?
B4_6 B5_6 B9_6 108.30(11) . . ?
B6_6 B5_6 B9_6 59.86(9) . . ?
B8_6 B5_6 B9_6 60.27(9) . . ?
C2_6 B5_6 H5_6 124.2 . . ?
B4_6 B5_6 H5_6 121.4 . . ?
B6_6 B5_6 H5_6 121.3 . . ?
B8_6 B5_6 H5_6 122.4 . . ?
B9_6 B5_6 H5_6 122.0 . . ?
C2_6 B6_6 C1_6 57.95(7) . . ?
C2_6 B6_6 B10_6 105.16(10) . . ?
C1_6 B6_6 B10_6 59.06(8) . . ?
C2_6 B6_6 B9_6 105.04(10) . . ?
C1_6 B6_6 B9_6 106.03(10) . . ?
B10_6 B6_6 B9_6 60.28(9) . . ?
C2_6 B6_6 B5_6 58.36(8) . . ?
C1_6 B6_6 B5_6 105.63(10) . . ?
B10_6 B6_6 B5_6 108.20(11) . . ?
B9_6 B6_6 B5_6 60.19(9) . . ?
C2_6 B6_6 H6_6 124.4 . . ?
C1_6 B6_6 H6_6 123.5 . . ?
B10_6 B6_6 H6_6 121.9 . . ?
B9_6 B6_6 H6_6 122.5 . . ?
B5_6 B6_6 H6_6 122.0 . . ?
B3_6 B7_6 B4_6 59.81(8) . . ?
B3_6 B7_6 B8_6 107.58(10) . . ?
B4_6 B7_6 B8_6 59.65(8) . . ?
B3_6 B7_6 B11_6 60.07(8) . . ?
B4_6 B7_6 B11_6 107.67(10) . . ?
B8_6 B7_6 B11_6 107.65(10) . . ?
B3_6 B7_6 B12_6 108.06(10) . . ?
B4_6 B7_6 B12_6 107.67(10) . . ?
B8_6 B7_6 B12_6 59.90(9) . . ?
B11_6 B7_6 B12_6 59.99(8) . . ?
B3_6 B7_6 H7_6 121.8 . . ?
B4_6 B7_6 H7_6 122.0 . . ?
B8_6 B7_6 H7_6 122.1 . . ?
B11_6 B7_6 H7_6 121.8 . . ?
B12_6 B7_6 H7_6 121.7 . . ?
B4_6 B8_6 B5_6 60.07(9) . . ?
B4_6 B8_6 B12_6 108.17(10) . . ?
B5_6 B8_6 B12_6 107.87(11) . . ?
B4_6 B8_6 B7_6 60.02(8) . . ?
B5_6 B8_6 B7_6 107.98(10) . . ?
B12_6 B8_6 B7_6 60.15(9) . . ?
B4_6 B8_6 B9_6 108.28(10) . . ?
B5_6 B8_6 B9_6 59.95(9) . . ?
B12_6 B8_6 B9_6 60.06(9) . . ?
B7_6 B8_6 B9_6 108.30(11) . . ?
B4_6 B8_6 H8_6 121.6 . . ?
B5_6 B8_6 H8_6 121.8 . . ?
B12_6 B8_6 H8_6 121.7 . . ?
B7_6 B8_6 H8_6 121.6 . . ?
B9_6 B8_6 H8_6 121.5 . . ?
B6_6 B9_6 B10_6 59.72(8) . . ?
B6_6 B9_6 B5_6 59.94(9) . . ?
B10_6 B9_6 B5_6 107.56(10) . . ?
B6_6 B9_6 B12_6 107.57(10) . . ?
B10_6 B9_6 B12_6 59.84(9) . . ?
B5_6 B9_6 B12_6 107.57(11) . . ?
B6_6 B9_6 B8_6 107.66(11) . . ?
B10_6 B9_6 B8_6 107.60(11) . . ?
B5_6 B9_6 B8_6 59.79(9) . . ?
B12_6 B9_6 B8_6 59.85(9) . . ?
B6_6 B9_6 H9_6 121.9 . . ?
B10_6 B9_6 H9_6 122.0 . . ?
B5_6 B9_6 H9_6 122.0 . . ?
B12_6 B9_6 H9_6 122.0 . . ?
B8_6 B9_6 H9_6 121.9 . . ?
C1_6 B10_6 B6_6 59.27(8) . . ?
C1_6 B10_6 B12_6 105.67(10) . . ?
B6_6 B10_6 B12_6 108.12(11) . . ?
C1_6 B10_6 B11_6 58.57(7) . . ?
B6_6 B10_6 B11_6 107.76(10) . . ?
B12_6 B10_6 B11_6 60.22(8) . . ?
C1_6 B10_6 B9_6 105.97(10) . . ?
B6_6 B10_6 B9_6 60.00(9) . . ?
B12_6 B10_6 B9_6 60.26(9) . . ?
B11_6 B10_6 B9_6 108.31(10) . . ?
C1_6 B10_6 H10_6 123.9 . . ?
B6_6 B10_6 H10_6 121.6 . . ?
B12_6 B10_6 H10_6 122.0 . . ?
B11_6 B10_6 H10_6 121.7 . . ?
B9_6 B10_6 H10_6 121.9 . . ?
C1_6 B11_6 B3_6 59.96(7) . . ?
C1_6 B11_6 B10_6 59.14(7) . . ?
B3_6 B11_6 B10_6 108.43(10) . . ?
C1_6 B11_6 B7_6 106.19(10) . . ?
B3_6 B11_6 B7_6 59.35(8) . . ?
B10_6 B11_6 B7_6 108.15(10) . . ?
C1_6 B11_6 B12_6 105.84(10) . . ?
B3_6 B11_6 B12_6 107.57(10) . . ?
B10_6 B11_6 B12_6 59.89(8) . . ?
B7_6 B11_6 B12_6 60.10(8) . . ?
C1_6 B11_6 H11_6 123.3 . . ?
B3_6 B11_6 H11_6 121.5 . . ?
B10_6 B11_6 H11_6 121.4 . . ?
B7_6 B11_6 H11_6 122.2 . . ?
B12_6 B11_6 H11_6 122.4 . . ?
B10_6 B12_6 B8_6 107.84(11) . . ?
B10_6 B12_6 B11_6 59.89(8) . . ?
B8_6 B12_6 B11_6 107.62(10) . . ?
B10_6 B12_6 B9_6 59.91(9) . . ?
B8_6 B12_6 B9_6 60.09(9) . . ?
B11_6 B12_6 B9_6 107.77(10) . . ?
B10_6 B12_6 B7_6 108.00(10) . . ?
B8_6 B12_6 B7_6 59.95(8) . . ?
B11_6 B12_6 B7_6 59.91(8) . . ?
B9_6 B12_6 B7_6 108.16(11) . . ?
B10_6 B12_6 H12_6 121.8 . . ?
B8_6 B12_6 H12_6 121.9 . . ?
B11_6 B12_6 H12_6 122.0 . . ?
B9_6 B12_6 H12_6 121.7 . . ?
B7_6 B12_6 H12_6 121.6 . . ?
C2_6 B3_6 C1_6 57.93(7) . . ?
C2_6 B3_6 B7_6 105.74(10) . . ?
C1_6 B3_6 B7_6 105.86(10) . . ?
C2_6 B3_6 B4_6 58.94(8) . . ?
C1_6 B3_6 B4_6 105.96(9) . . ?
B7_6 B3_6 B4_6 60.55(8) . . ?
C2_6 B3_6 B11_6 104.92(10) . . ?
C1_6 B3_6 B11_6 58.31(7) . . ?
B7_6 B3_6 B11_6 60.57(8) . . ?
B4_6 B3_6 B11_6 108.65(10) . . ?
C2_6 B3_6 H3_6 124.1 . . ?
C1_6 B3_6 H3_6 123.9 . . ?
B7_6 B3_6 H3_6 122.1 . . ?
B4_6 B3_6 H3_6 121.5 . . ?
B11_6 B3_6 H3_6 122.2 . . ?

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
C14_1 B1_1 C1_1 C2_1 126.66(12) . . . . ?
C1_3 B1_1 C1_1 C2_1 -51.12(16) . . . . ?
C14_1 B1_1 C1_1 C6_1 -49.80(15) . . . . ?
C1_3 B1_1 C1_1 C6_1 132.41(12) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.67(18) . . . . ?
B1_1 C1_1 C2_1 C3_1 -177.25(11) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.45(19) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.90(19) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.23(19) . . . . ?
C4_1 C5_1 C6_1 C1_1 -1.91(18) . . . . ?
C4_1 C5_1 C6_1 C7_1 -179.27(11) . . . . ?
C2_1 C1_1 C6_1 C5_1 2.31(17) . . . . ?
B1_1 C1_1 C6_1 C5_1 178.93(11) . . . . ?
C2_1 C1_1 C6_1 C7_1 179.56(11) . . . . ?
B1_1 C1_1 C6_1 C7_1 -3.83(17) . . . . ?
C5_1 C6_1 C7_1 C8_1 48.99(16) . . . . ?
C1_1 C6_1 C7_1 C8_1 -128.30(13) . . . . ?
C5_1 C6_1 C7_1 C12_1 -129.60(12) . . . . ?
C1_1 C6_1 C7_1 C12_1 53.12(16) . . . . ?
C12_1 C7_1 C8_1 C9_1 -2.13(18) . . . . ?
C6_1 C7_1 C8_1 C9_1 179.26(11) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.99(19) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.63(19) . . . . ?
C9_1 C10_1 C11_1 C12_1 -1.09(19) . . . . ?
C10_1 C11_1 C12_1 C7_1 -0.06(18) . . . . ?
C10_1 C11_1 C12_1 C13_1 -175.86(11) . . . . ?
C8_1 C7_1 C12_1 C11_1 1.65(17) . . . . ?
C6_1 C7_1 C12_1 C11_1 -179.76(11) . . . . ?
C8_1 C7_1 C12_1 C13_1 177.58(11) . . . . ?
C6_1 C7_1 C12_1 C13_1 -3.84(16) . . . . ?
C11_1 C12_1 C13_1 C1_2 -28.18(15) . . . . ?
C7_1 C12_1 C13_1 C1_2 156.01(10) . . . . ?
C11_1 C12_1 C13_1 C14_1 99.86(12) . . . . ?
C7_1 C12_1 C13_1 C14_1 -75.95(12) . . . . ?
C1_2 C13_1 C14_1 B1_1 -165.42(10) . . . . ?
C12_1 C13_1 C14_1 B1_1 67.44(12) . . . . ?
C1_1 B1_1 C14_1 C13_1 10.49(15) . . . . ?
C1_3 B1_1 C14_1 C13_1 -171.55(9) . . . . ?
C12_1 C13_1 C1_2 C2_2 109.02(13) . . . . ?
C14_1 C13_1 C1_2 C2_2 -14.27(16) . . . . ?
C12_1 C13_1 C1_2 C6_2 -73.01(13) . . . . ?
C14_1 C13_1 C1_2 C6_2 163.71(10) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.31(18) . . . . ?
C13_1 C1_2 C2_2 C3_2 176.67(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.3(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.8(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.94(19) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.08(18) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.20(18) . . . . ?
C13_1 C1_2 C6_2 C5_2 -176.89(11) . . . . ?
C14_1 B1_1 C1_3 C2_3 146.09(10) . . . . ?
C1_1 B1_1 C1_3 C2_3 -36.06(15) . . . . ?
C14_1 B1_1 C1_3 B4_3 -66.24(14) . . . . ?
C1_1 B1_1 C1_3 B4_3 111.61(13) . . . . ?
C14_1 B1_1 C1_3 B6_3 76.41(12) . . . . ?
C1_1 B1_1 C1_3 B6_3 -105.74(12) . . . . ?
C14_1 B1_1 C1_3 B5_3 6.75(14) . . . . ?
C1_1 B1_1 C1_3 B5_3 -175.40(10) . . . . ?
C14_1 B1_1 C1_3 B3_3 -141.77(10) . . . . ?
C1_1 B1_1 C1_3 B3_3 36.09(16) . . . . ?
B1_1 C1_3 C2_3 C3_3 2.91(15) . . . . ?
B4_3 C1_3 C2_3 C3_3 -148.55(11) . . . . ?
B6_3 C1_3 C2_3 C3_3 105.54(12) . . . . ?
B5_3 C1_3 C2_3 C3_3 145.51(10) . . . . ?
B3_3 C1_3 C2_3 C3_3 -109.58(12) . . . . ?
B1_1 C1_3 C2_3 B7_3 -141.12(10) . . . . ?
B4_3 C1_3 C2_3 B7_3 67.41(12) . . . . ?
B6_3 C1_3 C2_3 B7_3 -38.50(9) . . . . ?
B5_3 C1_3 C2_3 B7_3 1.47(12) . . . . ?
B3_3 C1_3 C2_3 B7_3 106.39(10) . . . . ?
B1_1 C1_3 C2_3 B8_3 151.17(10) . . . . ?
B4_3 C1_3 C2_3 B8_3 -0.29(12) . . . . ?
B6_3 C1_3 C2_3 B8_3 -106.20(10) . . . . ?
B5_3 C1_3 C2_3 B8_3 -66.23(11) . . . . ?
B3_3 C1_3 C2_3 B8_3 38.68(9) . . . . ?
B1_1 C1_3 C2_3 B3_3 112.49(11) . . . . ?
B4_3 C1_3 C2_3 B3_3 -38.98(9) . . . . ?
B6_3 C1_3 C2_3 B3_3 -144.89(9) . . . . ?
B5_3 C1_3 C2_3 B3_3 -104.91(10) . . . . ?
B1_1 C1_3 C2_3 B6_3 -102.63(11) . . . . ?
B4_3 C1_3 C2_3 B6_3 105.91(10) . . . . ?
B5_3 C1_3 C2_3 B6_3 39.97(9) . . . . ?
B3_3 C1_3 C2_3 B6_3 144.89(9) . . . . ?
C3_3 C2_3 B3_3 C1_3 110.44(12) . . . . ?
B7_3 C2_3 B3_3 C1_3 -101.89(10) . . . . ?
B8_3 C2_3 B3_3 C1_3 -138.71(9) . . . . ?
B6_3 C2_3 B3_3 C1_3 -33.03(9) . . . . ?
C3_3 C2_3 B3_3 B8_3 -110.85(12) . . . . ?
C1_3 C2_3 B3_3 B8_3 138.71(9) . . . . ?
B7_3 C2_3 B3_3 B8_3 36.82(10) . . . . ?
B6_3 C2_3 B3_3 B8_3 105.68(10) . . . . ?
C3_3 C2_3 B3_3 B9_3 -150.58(11) . . . . ?
C1_3 C2_3 B3_3 B9_3 98.98(10) . . . . ?
B7_3 C2_3 B3_3 B9_3 -2.92(13) . . . . ?
B8_3 C2_3 B3_3 B9_3 -39.73(9) . . . . ?
B6_3 C2_3 B3_3 B9_3 65.94(12) . . . . ?
C3_3 C2_3 B3_3 B4_3 146.75(11) . . . . ?
C1_3 C2_3 B3_3 B4_3 36.31(8) . . . . ?
B7_3 C2_3 B3_3 B4_3 -65.58(12) . . . . ?
B8_3 C2_3 B3_3 B4_3 -102.40(10) . . . . ?
B6_3 C2_3 B3_3 B4_3 3.28(12) . . . . ?
B1_1 C1_3 B3_3 C2_3 -109.38(11) . . . . ?
B4_3 C1_3 B3_3 C2_3 137.87(9) . . . . ?
B6_3 C1_3 B3_3 C2_3 33.05(9) . . . . ?
B5_3 C1_3 B3_3 C2_3 100.33(10) . . . . ?
B1_1 C1_3 B3_3 B8_3 -145.32(10) . . . . ?
C2_3 C1_3 B3_3 B8_3 -35.94(8) . . . . ?
B4_3 C1_3 B3_3 B8_3 101.94(10) . . . . ?
B6_3 C1_3 B3_3 B8_3 -2.89(12) . . . . ?
B5_3 C1_3 B3_3 B8_3 64.39(11) . . . . ?
B1_1 C1_3 B3_3 B9_3 151.65(10) . . . . ?
C2_3 C1_3 B3_3 B9_3 -98.96(10) . . . . ?
B4_3 C1_3 B3_3 B9_3 38.91(9) . . . . ?
B6_3 C1_3 B3_3 B9_3 -65.92(12) . . . . ?
B5_3 C1_3 B3_3 B9_3 1.37(12) . . . . ?
B1_1 C1_3 B3_3 B4_3 112.74(12) . . . . ?
C2_3 C1_3 B3_3 B4_3 -137.87(9) . . . . ?
B6_3 C1_3 B3_3 B4_3 -104.83(10) . . . . ?
B5_3 C1_3 B3_3 B4_3 -37.55(9) . . . . ?
B1_1 C1_3 B4_3 B5_3 107.25(12) . . . . ?
C2_3 C1_3 B4_3 B5_3 -101.97(9) . . . . ?
B6_3 C1_3 B4_3 B5_3 -35.88(9) . . . . ?
B3_3 C1_3 B4_3 B5_3 -140.11(10) . . . . ?
B1_1 C1_3 B4_3 B9_3 -151.23(10) . . . . ?
C2_3 C1_3 B4_3 B9_3 -0.45(12) . . . . ?
B6_3 C1_3 B4_3 B9_3 65.64(12) . . . . ?
B5_3 C1_3 B4_3 B9_3 101.52(10) . . . . ?
B3_3 C1_3 B4_3 B9_3 -38.59(9) . . . . ?
B1_1 C1_3 B4_3 B3_3 -112.64(11) . . . . ?
C2_3 C1_3 B4_3 B3_3 38.14(9) . . . . ?
B6_3 C1_3 B4_3 B3_3 104.23(10) . . . . ?
B5_3 C1_3 B4_3 B3_3 140.11(10) . . . . ?
B1_1 C1_3 B4_3 B10_3 146.12(10) . . . . ?
C2_3 C1_3 B4_3 B10_3 -63.09(11) . . . . ?
B6_3 C1_3 B4_3 B10_3 3.00(12) . . . . ?
B5_3 C1_3 B4_3 B10_3 38.88(9) . . . . ?
B3_3 C1_3 B4_3 B10_3 -101.24(10) . . . . ?
C2_3 B3_3 B4_3 C1_3 -36.21(8) . . . . ?
B8_3 B3_3 B4_3 C1_3 -97.81(10) . . . . ?
B9_3 B3_3 B4_3 C1_3 -135.80(10) . . . . ?
C2_3 B3_3 B4_3 B5_3 -0.60(12) . . . . ?
C1_3 B3_3 B4_3 B5_3 35.61(8) . . . . ?
B8_3 B3_3 B4_3 B5_3 -62.20(12) . . . . ?
B9_3 B3_3 B4_3 B5_3 -100.19(10) . . . . ?
C2_3 B3_3 B4_3 B9_3 99.59(10) . . . . ?
C1_3 B3_3 B4_3 B9_3 135.80(10) . . . . ?
B8_3 B3_3 B4_3 B9_3 37.99(9) . . . . ?
C2_3 B3_3 B4_3 B10_3 62.18(11) . . . . ?
C1_3 B3_3 B4_3 B10_3 98.39(10) . . . . ?
B8_3 B3_3 B4_3 B10_3 0.58(12) . . . . ?
B9_3 B3_3 B4_3 B10_3 -37.41(9) . . . . ?
B1_1 C1_3 B5_3 B10_3 -153.50(10) . . . . ?
C2_3 C1_3 B5_3 B10_3 62.91(11) . . . . ?
B4_3 C1_3 B5_3 B10_3 -39.50(9) . . . . ?
B6_3 C1_3 B5_3 B10_3 102.65(10) . . . . ?
B3_3 C1_3 B5_3 B10_3 -1.83(12) . . . . ?
B1_1 C1_3 B5_3 B11_3 142.98(10) . . . . ?
C2_3 C1_3 B5_3 B11_3 -0.61(12) . . . . ?
B4_3 C1_3 B5_3 B11_3 -103.02(10) . . . . ?
B6_3 C1_3 B5_3 B11_3 39.13(9) . . . . ?
B3_3 C1_3 B5_3 B11_3 -65.34(12) . . . . ?
B1_1 C1_3 B5_3 B6_3 103.85(11) . . . . ?
C2_3 C1_3 B5_3 B6_3 -39.74(9) . . . . ?
B4_3 C1_3 B5_3 B6_3 -142.15(10) . . . . ?
B3_3 C1_3 B5_3 B6_3 -104.48(10) . . . . ?
B1_1 C1_3 B5_3 B4_3 -114.00(11) . . . . ?
C2_3 C1_3 B5_3 B4_3 102.41(10) . . . . ?
B6_3 C1_3 B5_3 B4_3 142.15(10) . . . . ?
B3_3 C1_3 B5_3 B4_3 37.68(9) . . . . ?
B9_3 B4_3 B5_3 C1_3 -98.34(10) . . . . ?
B3_3 B4_3 B5_3 C1_3 -35.57(8) . . . . ?
B10_3 B4_3 B5_3 C1_3 -135.47(10) . . . . ?
C1_3 B4_3 B5_3 B10_3 135.47(10) . . . . ?
B9_3 B4_3 B5_3 B10_3 37.13(9) . . . . ?
B3_3 B4_3 B5_3 B10_3 99.90(10) . . . . ?
C1_3 B4_3 B5_3 B11_3 97.29(10) . . . . ?
B9_3 B4_3 B5_3 B11_3 -1.05(13) . . . . ?
B3_3 B4_3 B5_3 B11_3 61.72(12) . . . . ?
B10_3 B4_3 B5_3 B11_3 -38.18(9) . . . . ?
C1_3 B4_3 B5_3 B6_3 33.45(9) . . . . ?
B9_3 B4_3 B5_3 B6_3 -64.89(12) . . . . ?
B3_3 B4_3 B5_3 B6_3 -2.12(12) . . . . ?
B10_3 B4_3 B5_3 B6_3 -102.02(11) . . . . ?
B1_1 C1_3 B6_3 C2_3 113.05(10) . . . . ?
B4_3 C1_3 B6_3 C2_3 -100.59(10) . . . . ?
B5_3 C1_3 B6_3 C2_3 -136.48(9) . . . . ?
B3_3 C1_3 B6_3 C2_3 -32.68(9) . . . . ?
B1_1 C1_3 B6_3 B5_3 -110.47(11) . . . . ?
C2_3 C1_3 B6_3 B5_3 136.48(9) . . . . ?
B4_3 C1_3 B6_3 B5_3 35.90(9) . . . . ?
B3_3 C1_3 B6_3 B5_3 103.80(10) . . . . ?
B1_1 C1_3 B6_3 B11_3 -149.46(10) . . . . ?
C2_3 C1_3 B6_3 B11_3 97.49(10) . . . . ?
B4_3 C1_3 B6_3 B11_3 -3.10(12) . . . . ?
B5_3 C1_3 B6_3 B11_3 -38.99(9) . . . . ?
B3_3 C1_3 B6_3 B11_3 64.81(11) . . . . ?
B1_1 C1_3 B6_3 B7_3 148.16(10) . . . . ?
C2_3 C1_3 B6_3 B7_3 35.11(8) . . . . ?
B4_3 C1_3 B6_3 B7_3 -65.48(12) . . . . ?
B5_3 C1_3 B6_3 B7_3 -101.37(10) . . . . ?
B3_3 C1_3 B6_3 B7_3 2.43(12) . . . . ?
C3_3 C2_3 B6_3 C1_3 -111.21(11) . . . . ?
B7_3 C2_3 B6_3 C1_3 139.04(10) . . . . ?
B8_3 C2_3 B6_3 C1_3 101.79(10) . . . . ?
B3_3 C2_3 B6_3 C1_3 33.40(9) . . . . ?
C3_3 C2_3 B6_3 B5_3 -149.20(10) . . . . ?
C1_3 C2_3 B6_3 B5_3 -37.99(8) . . . . ?
B7_3 C2_3 B6_3 B5_3 101.05(10) . . . . ?
B8_3 C2_3 B6_3 B5_3 63.80(12) . . . . ?
B3_3 C2_3 B6_3 B5_3 -4.58(12) . . . . ?
C3_3 C2_3 B6_3 B11_3 148.70(10) . . . . ?
C1_3 C2_3 B6_3 B11_3 -100.08(10) . . . . ?
B7_3 C2_3 B6_3 B11_3 38.96(9) . . . . ?
B8_3 C2_3 B6_3 B11_3 1.70(13) . . . . ?
B3_3 C2_3 B6_3 B11_3 -66.68(11) . . . . ?
C3_3 C2_3 B6_3 B7_3 109.75(12) . . . . ?
C1_3 C2_3 B6_3 B7_3 -139.04(10) . . . . ?
B8_3 C2_3 B6_3 B7_3 -37.25(10) . . . . ?
B3_3 C2_3 B6_3 B7_3 -105.64(11) . . . . ?
B10_3 B5_3 B6_3 C1_3 -97.72(10) . . . . ?
B11_3 B5_3 B6_3 C1_3 -135.59(10) . . . . ?
B4_3 B5_3 B6_3 C1_3 -33.42(9) . . . . ?
C1_3 B5_3 B6_3 C2_3 37.37(8) . . . . ?
B10_3 B5_3 B6_3 C2_3 -60.35(11) . . . . ?
B11_3 B5_3 B6_3 C2_3 -98.23(10) . . . . ?
B4_3 B5_3 B6_3 C2_3 3.95(12) . . . . ?
C1_3 B5_3 B6_3 B11_3 135.59(10) . . . . ?
B10_3 B5_3 B6_3 B11_3 37.88(9) . . . . ?
B4_3 B5_3 B6_3 B11_3 102.17(10) . . . . ?
C1_3 B5_3 B6_3 B7_3 97.84(10) . . . . ?
B10_3 B5_3 B6_3 B7_3 0.13(12) . . . . ?
B11_3 B5_3 B6_3 B7_3 -37.75(9) . . . . ?
B4_3 B5_3 B6_3 B7_3 64.42(11) . . . . ?
C3_3 C2_3 B7_3 B8_3 111.51(12) . . . . ?
C1_3 C2_3 B7_3 B8_3 -103.74(10) . . . . ?
B3_3 C2_3 B7_3 B8_3 -36.58(10) . . . . ?
B6_3 C2_3 B7_3 B8_3 -141.43(10) . . . . ?
C3_3 C2_3 B7_3 B11_3 -146.44(11) . . . . ?
C1_3 C2_3 B7_3 B11_3 -1.69(13) . . . . ?
B8_3 C2_3 B7_3 B11_3 102.05(11) . . . . ?
B3_3 C2_3 B7_3 B11_3 65.47(13) . . . . ?
B6_3 C2_3 B7_3 B11_3 -39.38(9) . . . . ?
C3_3 C2_3 B7_3 B12_3 150.70(11) . . . . ?
C1_3 C2_3 B7_3 B12_3 -64.56(12) . . . . ?
B8_3 C2_3 B7_3 B12_3 39.18(10) . . . . ?
B3_3 C2_3 B7_3 B12_3 2.60(13) . . . . ?
B6_3 C2_3 B7_3 B12_3 -102.25(11) . . . . ?
C3_3 C2_3 B7_3 B6_3 -107.05(12) . . . . ?
C1_3 C2_3 B7_3 B6_3 37.69(9) . . . . ?
B8_3 C2_3 B7_3 B6_3 141.43(10) . . . . ?
B3_3 C2_3 B7_3 B6_3 104.85(10) . . . . ?
C1_3 B6_3 B7_3 C2_3 -35.28(8) . . . . ?
B5_3 B6_3 B7_3 C2_3 -97.55(10) . . . . ?
B11_3 B6_3 B7_3 C2_3 -135.27(10) . . . . ?
C1_3 B6_3 B7_3 B8_3 -0.99(13) . . . . ?
C2_3 B6_3 B7_3 B8_3 34.29(9) . . . . ?
B5_3 B6_3 B7_3 B8_3 -63.26(12) . . . . ?
B11_3 B6_3 B7_3 B8_3 -100.98(11) . . . . ?
C1_3 B6_3 B7_3 B11_3 99.99(10) . . . . ?
C2_3 B6_3 B7_3 B11_3 135.27(10) . . . . ?
B5_3 B6_3 B7_3 B11_3 37.72(9) . . . . ?
C1_3 B6_3 B7_3 B12_3 62.48(12) . . . . ?
C2_3 B6_3 B7_3 B12_3 97.76(11) . . . . ?
B5_3 B6_3 B7_3 B12_3 0.21(12) . . . . ?
B11_3 B6_3 B7_3 B12_3 -37.51(9) . . . . ?
C3_3 C2_3 B8_3 B3_3 109.69(12) . . . . ?
C1_3 C2_3 B8_3 B3_3 -38.50(9) . . . . ?
B7_3 C2_3 B8_3 B3_3 -141.84(10) . . . . ?
B6_3 C2_3 B8_3 B3_3 -104.64(10) . . . . ?
C3_3 C2_3 B8_3 B12_3 -147.74(11) . . . . ?
C1_3 C2_3 B8_3 B12_3 64.07(12) . . . . ?
B7_3 C2_3 B8_3 B12_3 -39.27(10) . . . . ?
B3_3 C2_3 B8_3 B12_3 102.57(11) . . . . ?
B6_3 C2_3 B8_3 B12_3 -2.07(13) . . . . ?
C3_3 C2_3 B8_3 B7_3 -108.47(12) . . . . ?
C1_3 C2_3 B8_3 B7_3 103.34(10) . . . . ?
B3_3 C2_3 B8_3 B7_3 141.84(10) . . . . ?
B6_3 C2_3 B8_3 B7_3 37.19(10) . . . . ?
C3_3 C2_3 B8_3 B9_3 149.09(11) . . . . ?
C1_3 C2_3 B8_3 B9_3 0.90(12) . . . . ?
B7_3 C2_3 B8_3 B9_3 -102.44(11) . . . . ?
B3_3 C2_3 B8_3 B9_3 39.40(9) . . . . ?
B6_3 C2_3 B8_3 B9_3 -65.24(12) . . . . ?
C1_3 B3_3 B8_3 C2_3 35.67(8) . . . . ?
B9_3 B3_3 B8_3 C2_3 134.93(10) . . . . ?
B4_3 B3_3 B8_3 C2_3 97.05(10) . . . . ?
C2_3 B3_3 B8_3 B12_3 -97.23(11) . . . . ?
C1_3 B3_3 B8_3 B12_3 -61.55(12) . . . . ?
B9_3 B3_3 B8_3 B12_3 37.71(10) . . . . ?
B4_3 B3_3 B8_3 B12_3 -0.18(13) . . . . ?
C2_3 B3_3 B8_3 B7_3 -33.55(9) . . . . ?
C1_3 B3_3 B8_3 B7_3 2.12(12) . . . . ?
B9_3 B3_3 B8_3 B7_3 101.38(11) . . . . ?
B4_3 B3_3 B8_3 B7_3 63.49(12) . . . . ?
C2_3 B3_3 B8_3 B9_3 -134.93(10) . . . . ?
C1_3 B3_3 B8_3 B9_3 -99.26(10) . . . . ?
B4_3 B3_3 B8_3 B9_3 -37.89(9) . . . . ?
B11_3 B7_3 B8_3 C2_3 -98.18(10) . . . . ?
B12_3 B7_3 B8_3 C2_3 -135.29(10) . . . . ?
B6_3 B7_3 B8_3 C2_3 -34.57(9) . . . . ?
C2_3 B7_3 B8_3 B3_3 33.86(9) . . . . ?
B11_3 B7_3 B8_3 B3_3 -64.33(12) . . . . ?
B12_3 B7_3 B8_3 B3_3 -101.43(11) . . . . ?
B6_3 B7_3 B8_3 B3_3 -0.72(13) . . . . ?
C2_3 B7_3 B8_3 B12_3 135.29(10) . . . . ?
B11_3 B7_3 B8_3 B12_3 37.10(10) . . . . ?
B6_3 B7_3 B8_3 B12_3 100.71(11) . . . . ?
C2_3 B7_3 B8_3 B9_3 97.13(10) . . . . ?
B11_3 B7_3 B8_3 B9_3 -1.06(13) . . . . ?
B12_3 B7_3 B8_3 B9_3 -38.16(10) . . . . ?
B6_3 B7_3 B8_3 B9_3 62.55(12) . . . . ?
C2_3 B3_3 B9_3 B8_3 38.97(9) . . . . ?
C1_3 B3_3 B9_3 B8_3 99.66(10) . . . . ?
B4_3 B3_3 B9_3 B8_3 137.75(10) . . . . ?
C2_3 B3_3 B9_3 B4_3 -98.78(10) . . . . ?
C1_3 B3_3 B9_3 B4_3 -38.10(9) . . . . ?
B8_3 B3_3 B9_3 B4_3 -137.75(10) . . . . ?
C2_3 B3_3 B9_3 B10_3 -61.03(12) . . . . ?
C1_3 B3_3 B9_3 B10_3 -0.35(13) . . . . ?
B8_3 B3_3 B9_3 B10_3 -100.00(11) . . . . ?
B4_3 B3_3 B9_3 B10_3 37.75(9) . . . . ?
C2_3 B3_3 B9_3 B12_3 1.97(13) . . . . ?
C1_3 B3_3 B9_3 B12_3 62.65(12) . . . . ?
B8_3 B3_3 B9_3 B12_3 -37.01(10) . . . . ?
B4_3 B3_3 B9_3 B12_3 100.75(11) . . . . ?
C2_3 B8_3 B9_3 B3_3 -39.08(9) . . . . ?
B12_3 B8_3 B9_3 B3_3 -138.27(10) . . . . ?
B7_3 B8_3 B9_3 B3_3 -100.32(10) . . . . ?
C2_3 B8_3 B9_3 B4_3 -1.15(13) . . . . ?
B3_3 B8_3 B9_3 B4_3 37.93(9) . . . . ?
B12_3 B8_3 B9_3 B4_3 -100.34(11) . . . . ?
B7_3 B8_3 B9_3 B4_3 -62.39(12) . . . . ?
C2_3 B8_3 B9_3 B10_3 62.43(12) . . . . ?
B3_3 B8_3 B9_3 B10_3 101.52(10) . . . . ?
B12_3 B8_3 B9_3 B10_3 -36.75(9) . . . . ?
B7_3 B8_3 B9_3 B10_3 1.20(13) . . . . ?
C2_3 B8_3 B9_3 B12_3 99.18(10) . . . . ?
B3_3 B8_3 B9_3 B12_3 138.27(10) . . . . ?
B7_3 B8_3 B9_3 B12_3 37.95(9) . . . . ?
C1_3 B4_3 B9_3 B3_3 38.64(9) . . . . ?
B5_3 B4_3 B9_3 B3_3 101.13(10) . . . . ?
B10_3 B4_3 B9_3 B3_3 138.00(10) . . . . ?
C1_3 B4_3 B9_3 B8_3 0.99(12) . . . . ?
B5_3 B4_3 B9_3 B8_3 63.48(12) . . . . ?
B3_3 B4_3 B9_3 B8_3 -37.65(9) . . . . ?
B10_3 B4_3 B9_3 B8_3 100.36(11) . . . . ?
C1_3 B4_3 B9_3 B10_3 -99.36(10) . . . . ?
B5_3 B4_3 B9_3 B10_3 -36.88(9) . . . . ?
B3_3 B4_3 B9_3 B10_3 -138.00(10) . . . . ?
C1_3 B4_3 B9_3 B12_3 -61.90(12) . . . . ?
B5_3 B4_3 B9_3 B12_3 0.59(13) . . . . ?
B3_3 B4_3 B9_3 B12_3 -100.54(11) . . . . ?
B10_3 B4_3 B9_3 B12_3 37.47(9) . . . . ?
C1_3 B5_3 B10_3 B12_3 -62.25(12) . . . . ?
B11_3 B5_3 B10_3 B12_3 37.19(9) . . . . ?
B6_3 B5_3 B10_3 B12_3 -0.42(13) . . . . ?
B4_3 B5_3 B10_3 B12_3 -100.81(10) . . . . ?
C1_3 B5_3 B10_3 B9_3 1.53(13) . . . . ?
B11_3 B5_3 B10_3 B9_3 100.97(11) . . . . ?
B6_3 B5_3 B10_3 B9_3 63.36(12) . . . . ?
B4_3 B5_3 B10_3 B9_3 -37.03(10) . . . . ?
C1_3 B5_3 B10_3 B4_3 38.56(9) . . . . ?
B11_3 B5_3 B10_3 B4_3 138.00(10) . . . . ?
B6_3 B5_3 B10_3 B4_3 100.40(10) . . . . ?
C1_3 B5_3 B10_3 B11_3 -99.44(10) . . . . ?
B6_3 B5_3 B10_3 B11_3 -37.61(9) . . . . ?
B4_3 B5_3 B10_3 B11_3 -138.00(10) . . . . ?
B3_3 B9_3 B10_3 B5_3 -0.74(14) . . . . ?
B8_3 B9_3 B10_3 B5_3 -63.95(12) . . . . ?
B4_3 B9_3 B10_3 B5_3 37.09(9) . . . . ?
B12_3 B9_3 B10_3 B5_3 -100.68(11) . . . . ?
B3_3 B9_3 B10_3 B12_3 99.94(11) . . . . ?
B8_3 B9_3 B10_3 B12_3 36.73(9) . . . . ?
B4_3 B9_3 B10_3 B12_3 137.78(10) . . . . ?
B3_3 B9_3 B10_3 B4_3 -37.84(9) . . . . ?
B8_3 B9_3 B10_3 B4_3 -101.04(10) . . . . ?
B12_3 B9_3 B10_3 B4_3 -137.78(10) . . . . ?
B3_3 B9_3 B10_3 B11_3 62.32(12) . . . . ?
B8_3 B9_3 B10_3 B11_3 -0.88(13) . . . . ?
B4_3 B9_3 B10_3 B11_3 100.16(10) . . . . ?
B12_3 B9_3 B10_3 B11_3 -37.62(9) . . . . ?
C1_3 B4_3 B10_3 B5_3 -38.93(9) . . . . ?
B9_3 B4_3 B10_3 B5_3 -138.41(10) . . . . ?
B3_3 B4_3 B10_3 B5_3 -101.28(10) . . . . ?
C1_3 B4_3 B10_3 B12_3 61.59(12) . . . . ?
B5_3 B4_3 B10_3 B12_3 100.52(11) . . . . ?
B9_3 B4_3 B10_3 B12_3 -37.88(10) . . . . ?
B3_3 B4_3 B10_3 B12_3 -0.76(13) . . . . ?
C1_3 B4_3 B10_3 B9_3 99.47(10) . . . . ?
B5_3 B4_3 B10_3 B9_3 138.41(10) . . . . ?
B3_3 B4_3 B10_3 B9_3 37.13(9) . . . . ?
C1_3 B4_3 B10_3 B11_3 -1.66(12) . . . . ?
B5_3 B4_3 B10_3 B11_3 37.28(9) . . . . ?
B9_3 B4_3 B10_3 B11_3 -101.13(11) . . . . ?
B3_3 B4_3 B10_3 B11_3 -64.00(12) . . . . ?
C1_3 B5_3 B11_3 B7_3 -0.42(13) . . . . ?
B10_3 B5_3 B11_3 B7_3 -100.25(11) . . . . ?
B6_3 B5_3 B11_3 B7_3 38.03(10) . . . . ?
B4_3 B5_3 B11_3 B7_3 -62.14(12) . . . . ?
C1_3 B5_3 B11_3 B6_3 -38.45(8) . . . . ?
B10_3 B5_3 B11_3 B6_3 -138.28(10) . . . . ?
B4_3 B5_3 B11_3 B6_3 -100.17(10) . . . . ?
C1_3 B5_3 B11_3 B12_3 62.82(12) . . . . ?
B10_3 B5_3 B11_3 B12_3 -37.02(10) . . . . ?
B6_3 B5_3 B11_3 B12_3 101.27(11) . . . . ?
B4_3 B5_3 B11_3 B12_3 1.10(13) . . . . ?
C1_3 B5_3 B11_3 B10_3 99.83(10) . . . . ?
B6_3 B5_3 B11_3 B10_3 138.28(10) . . . . ?
B4_3 B5_3 B11_3 B10_3 38.11(9) . . . . ?
C2_3 B7_3 B11_3 B5_3 1.27(13) . . . . ?
B8_3 B7_3 B11_3 B5_3 63.27(12) . . . . ?
B12_3 B7_3 B11_3 B5_3 100.24(11) . . . . ?
B6_3 B7_3 B11_3 B5_3 -37.96(9) . . . . ?
C2_3 B7_3 B11_3 B6_3 39.23(9) . . . . ?
B8_3 B7_3 B11_3 B6_3 101.23(10) . . . . ?
B12_3 B7_3 B11_3 B6_3 138.20(10) . . . . ?
C2_3 B7_3 B11_3 B12_3 -98.97(11) . . . . ?
B8_3 B7_3 B11_3 B12_3 -36.97(9) . . . . ?
B6_3 B7_3 B11_3 B12_3 -138.20(10) . . . . ?
C2_3 B7_3 B11_3 B10_3 -61.50(12) . . . . ?
B8_3 B7_3 B11_3 B10_3 0.50(13) . . . . ?
B12_3 B7_3 B11_3 B10_3 37.47(9) . . . . ?
B6_3 B7_3 B11_3 B10_3 -100.73(10) . . . . ?
C1_3 B6_3 B11_3 B5_3 38.89(9) . . . . ?
C2_3 B6_3 B11_3 B5_3 99.46(10) . . . . ?
B7_3 B6_3 B11_3 B5_3 137.46(10) . . . . ?
C1_3 B6_3 B11_3 B7_3 -98.57(10) . . . . ?
C2_3 B6_3 B11_3 B7_3 -38.00(9) . . . . ?
B5_3 B6_3 B11_3 B7_3 -137.46(10) . . . . ?
C1_3 B6_3 B11_3 B12_3 -61.18(12) . . . . ?
C2_3 B6_3 B11_3 B12_3 -0.61(13) . . . . ?
B5_3 B6_3 B11_3 B12_3 -100.07(11) . . . . ?
B7_3 B6_3 B11_3 B12_3 37.39(10) . . . . ?
C1_3 B6_3 B11_3 B10_3 1.88(12) . . . . ?
C2_3 B6_3 B11_3 B10_3 62.45(12) . . . . ?
B5_3 B6_3 B11_3 B10_3 -37.00(9) . . . . ?
B7_3 B6_3 B11_3 B10_3 100.45(11) . . . . ?
B12_3 B10_3 B11_3 B5_3 -138.29(10) . . . . ?
B9_3 B10_3 B11_3 B5_3 -100.46(10) . . . . ?
B4_3 B10_3 B11_3 B5_3 -37.37(9) . . . . ?
B5_3 B10_3 B11_3 B7_3 100.70(10) . . . . ?
B12_3 B10_3 B11_3 B7_3 -37.59(9) . . . . ?
B9_3 B10_3 B11_3 B7_3 0.24(13) . . . . ?
B4_3 B10_3 B11_3 B7_3 63.33(12) . . . . ?
B5_3 B10_3 B11_3 B6_3 37.23(9) . . . . ?
B12_3 B10_3 B11_3 B6_3 -101.06(11) . . . . ?
B9_3 B10_3 B11_3 B6_3 -63.23(12) . . . . ?
B4_3 B10_3 B11_3 B6_3 -0.14(13) . . . . ?
B5_3 B10_3 B11_3 B12_3 138.29(10) . . . . ?
B9_3 B10_3 B11_3 B12_3 37.83(9) . . . . ?
B4_3 B10_3 B11_3 B12_3 100.92(11) . . . . ?
C2_3 B8_3 B12_3 B7_3 38.41(9) . . . . ?
B3_3 B8_3 B12_3 B7_3 100.42(11) . . . . ?
B9_3 B8_3 B12_3 B7_3 137.75(10) . . . . ?
C2_3 B8_3 B12_3 B10_3 -62.31(13) . . . . ?
B3_3 B8_3 B12_3 B10_3 -0.29(14) . . . . ?
B7_3 B8_3 B12_3 B10_3 -100.71(11) . . . . ?
B9_3 B8_3 B12_3 B10_3 37.03(10) . . . . ?
C2_3 B8_3 B12_3 B11_3 1.56(13) . . . . ?
B3_3 B8_3 B12_3 B11_3 63.57(13) . . . . ?
B7_3 B8_3 B12_3 B11_3 -36.85(10) . . . . ?
B9_3 B8_3 B12_3 B11_3 100.90(11) . . . . ?
C2_3 B8_3 B12_3 B9_3 -99.34(10) . . . . ?
B3_3 B8_3 B12_3 B9_3 -37.33(9) . . . . ?
B7_3 B8_3 B12_3 B9_3 -137.75(10) . . . . ?
C2_3 B7_3 B12_3 B8_3 -38.73(9) . . . . ?
B11_3 B7_3 B12_3 B8_3 -138.73(10) . . . . ?
B6_3 B7_3 B12_3 B8_3 -101.32(10) . . . . ?
C2_3 B7_3 B12_3 B10_3 62.12(12) . . . . ?
B8_3 B7_3 B12_3 B10_3 100.85(11) . . . . ?
B11_3 B7_3 B12_3 B10_3 -37.88(9) . . . . ?
B6_3 B7_3 B12_3 B10_3 -0.47(13) . . . . ?
C2_3 B7_3 B12_3 B11_3 100.00(10) . . . . ?
B8_3 B7_3 B12_3 B11_3 138.73(10) . . . . ?
B6_3 B7_3 B12_3 B11_3 37.41(9) . . . . ?
C2_3 B7_3 B12_3 B9_3 -1.20(13) . . . . ?
B8_3 B7_3 B12_3 B9_3 37.53(10) . . . . ?
B11_3 B7_3 B12_3 B9_3 -101.20(11) . . . . ?
B6_3 B7_3 B12_3 B9_3 -63.79(12) . . . . ?
B5_3 B10_3 B12_3 B8_3 63.88(13) . . . . ?
B9_3 B10_3 B12_3 B8_3 -36.94(10) . . . . ?
B4_3 B10_3 B12_3 B8_3 0.65(14) . . . . ?
B11_3 B10_3 B12_3 B8_3 100.96(11) . . . . ?
B5_3 B10_3 B12_3 B7_3 0.54(13) . . . . ?
B9_3 B10_3 B12_3 B7_3 -100.28(11) . . . . ?
B4_3 B10_3 B12_3 B7_3 -62.69(12) . . . . ?
B11_3 B10_3 B12_3 B7_3 37.63(9) . . . . ?
B5_3 B10_3 B12_3 B11_3 -37.08(9) . . . . ?
B9_3 B10_3 B12_3 B11_3 -137.90(10) . . . . ?
B4_3 B10_3 B12_3 B11_3 -100.31(10) . . . . ?
B5_3 B10_3 B12_3 B9_3 100.82(10) . . . . ?
B4_3 B10_3 B12_3 B9_3 37.59(9) . . . . ?
B11_3 B10_3 B12_3 B9_3 137.90(10) . . . . ?
B5_3 B11_3 B12_3 B8_3 -63.95(13) . . . . ?
B7_3 B11_3 B12_3 B8_3 36.89(10) . . . . ?
B6_3 B11_3 B12_3 B8_3 -0.59(14) . . . . ?
B10_3 B11_3 B12_3 B8_3 -100.89(11) . . . . ?
B5_3 B11_3 B12_3 B7_3 -100.85(10) . . . . ?
B6_3 B11_3 B12_3 B7_3 -37.48(9) . . . . ?
B10_3 B11_3 B12_3 B7_3 -137.78(10) . . . . ?
B5_3 B11_3 B12_3 B10_3 36.94(9) . . . . ?
B7_3 B11_3 B12_3 B10_3 137.78(10) . . . . ?
B6_3 B11_3 B12_3 B10_3 100.30(11) . . . . ?
B5_3 B11_3 B12_3 B9_3 -0.72(13) . . . . ?
B7_3 B11_3 B12_3 B9_3 100.13(11) . . . . ?
B6_3 B11_3 B12_3 B9_3 62.64(13) . . . . ?
B10_3 B11_3 B12_3 B9_3 -37.66(9) . . . . ?
B3_3 B9_3 B12_3 B8_3 37.11(9) . . . . ?
B4_3 B9_3 B12_3 B8_3 100.84(10) . . . . ?
B10_3 B9_3 B12_3 B8_3 138.59(10) . . . . ?
B3_3 B9_3 B12_3 B7_3 -0.49(13) . . . . ?
B8_3 B9_3 B12_3 B7_3 -37.60(10) . . . . ?
B4_3 B9_3 B12_3 B7_3 63.25(13) . . . . ?
B10_3 B9_3 B12_3 B7_3 100.99(11) . . . . ?
B3_3 B9_3 B12_3 B10_3 -101.48(11) . . . . ?
B8_3 B9_3 B12_3 B10_3 -138.59(10) . . . . ?
B4_3 B9_3 B12_3 B10_3 -37.75(9) . . . . ?
B3_3 B9_3 B12_3 B11_3 -63.65(13) . . . . ?
B8_3 B9_3 B12_3 B11_3 -100.76(11) . . . . ?
B4_3 B9_3 B12_3 B11_3 0.08(13) . . . . ?
B10_3 B9_3 B12_3 B11_3 37.83(9) . . . . ?
C14_4 B1_4 C1_4 C2_4 -123.79(12) . . . . ?
C1_6 B1_4 C1_4 C2_4 54.90(16) . . . . ?
C14_4 B1_4 C1_4 C6_4 54.57(16) . . . . ?
C1_6 B1_4 C1_4 C6_4 -126.74(12) . . . . ?
C6_4 C1_4 C2_4 C3_4 0.27(17) . . . . ?
B1_4 C1_4 C2_4 C3_4 178.67(11) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.86(19) . . . . ?
C2_4 C3_4 C4_4 C5_4 -1.83(19) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.33(19) . . . . ?
C4_4 C5_4 C6_4 C1_4 2.47(18) . . . . ?
C4_4 C5_4 C6_4 C7_4 179.62(11) . . . . ?
C2_4 C1_4 C6_4 C5_4 -2.39(17) . . . . ?
B1_4 C1_4 C6_4 C5_4 179.19(11) . . . . ?
C2_4 C1_4 C6_4 C7_4 -179.46(11) . . . . ?
B1_4 C1_4 C6_4 C7_4 2.13(17) . . . . ?
C5_4 C6_4 C7_4 C8_4 -45.90(16) . . . . ?
C1_4 C6_4 C7_4 C8_4 131.18(12) . . . . ?
C5_4 C6_4 C7_4 C12_4 132.70(12) . . . . ?
C1_4 C6_4 C7_4 C12_4 -50.22(16) . . . . ?
C12_4 C7_4 C8_4 C9_4 1.04(18) . . . . ?
C6_4 C7_4 C8_4 C9_4 179.68(11) . . . . ?
C7_4 C8_4 C9_4 C10_4 0.91(19) . . . . ?
C8_4 C9_4 C10_4 C11_4 -1.80(19) . . . . ?
C9_4 C10_4 C11_4 C12_4 0.75(19) . . . . ?
C10_4 C11_4 C12_4 C7_4 1.19(17) . . . . ?
C10_4 C11_4 C12_4 C13_4 179.00(11) . . . . ?
C8_4 C7_4 C12_4 C11_4 -2.06(17) . . . . ?
C6_4 C7_4 C12_4 C11_4 179.34(10) . . . . ?
C8_4 C7_4 C12_4 C13_4 -179.91(10) . . . . ?
C6_4 C7_4 C12_4 C13_4 1.50(16) . . . . ?
C11_4 C12_4 C13_4 C1_5 25.77(15) . . . . ?
C7_4 C12_4 C13_4 C1_5 -156.45(10) . . . . ?
C11_4 C12_4 C13_4 C14_4 -101.87(12) . . . . ?
C7_4 C12_4 C13_4 C14_4 75.91(13) . . . . ?
C1_5 C13_4 C14_4 B1_4 172.09(10) . . . . ?
C12_4 C13_4 C14_4 B1_4 -61.77(12) . . . . ?
C1_4 B1_4 C14_4 C13_4 -17.18(15) . . . . ?
C1_6 B1_4 C14_4 C13_4 164.07(10) . . . . ?
C12_4 C13_4 C1_5 C6_5 -109.16(13) . . . . ?
C14_4 C13_4 C1_5 C6_5 14.79(16) . . . . ?
C12_4 C13_4 C1_5 C2_5 69.72(13) . . . . ?
C14_4 C13_4 C1_5 C2_5 -166.34(10) . . . . ?
C6_5 C1_5 C2_5 C3_5 1.16(18) . . . . ?
C13_4 C1_5 C2_5 C3_5 -177.78(11) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.12(18) . . . . ?
C2_5 C3_5 C4_5 C5_5 -1.61(19) . . . . ?
C3_5 C4_5 C5_5 C6_5 1.8(2) . . . . ?
C2_5 C1_5 C6_5 C5_5 -0.96(19) . . . . ?
C13_4 C1_5 C6_5 C5_5 177.93(12) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.5(2) . . . . ?
C14_4 B1_4 C1_6 C2_6 -121.82(11) . . . . ?
C1_4 B1_4 C1_6 C2_6 59.47(14) . . . . ?
C14_4 B1_4 C1_6 B11_6 93.78(13) . . . . ?
C1_4 B1_4 C1_6 B11_6 -84.94(14) . . . . ?
C14_4 B1_4 C1_6 B10_6 18.52(16) . . . . ?
C1_4 B1_4 C1_6 B10_6 -160.20(11) . . . . ?
C14_4 B1_4 C1_6 B6_6 -52.39(14) . . . . ?
C1_4 B1_4 C1_6 B6_6 128.89(12) . . . . ?
C14_4 B1_4 C1_6 B3_6 168.04(10) . . . . ?
C1_4 B1_4 C1_6 B3_6 -10.68(16) . . . . ?
B1_4 C1_6 C2_6 C3_6 -2.41(16) . . . . ?
B11_6 C1_6 C2_6 C3_6 146.63(12) . . . . ?
B10_6 C1_6 C2_6 C3_6 -146.83(12) . . . . ?
B6_6 C1_6 C2_6 C3_6 -107.50(13) . . . . ?
B3_6 C1_6 C2_6 C3_6 108.01(13) . . . . ?
B1_4 C1_6 C2_6 B5_6 143.27(11) . . . . ?
B11_6 C1_6 C2_6 B5_6 -67.69(12) . . . . ?
B10_6 C1_6 C2_6 B5_6 -1.15(13) . . . . ?
B6_6 C1_6 C2_6 B5_6 38.18(10) . . . . ?
B3_6 C1_6 C2_6 B5_6 -106.30(11) . . . . ?
B1_4 C1_6 C2_6 B4_6 -148.90(10) . . . . ?
B11_6 C1_6 C2_6 B4_6 0.14(13) . . . . ?
B10_6 C1_6 C2_6 B4_6 66.68(12) . . . . ?
B6_6 C1_6 C2_6 B4_6 106.01(11) . . . . ?
B3_6 C1_6 C2_6 B4_6 -38.47(9) . . . . ?
B1_4 C1_6 C2_6 B3_6 -110.43(11) . . . . ?
B11_6 C1_6 C2_6 B3_6 38.61(9) . . . . ?
B10_6 C1_6 C2_6 B3_6 105.15(10) . . . . ?
B6_6 C1_6 C2_6 B3_6 144.48(10) . . . . ?
B1_4 C1_6 C2_6 B6_6 105.09(11) . . . . ?
B11_6 C1_6 C2_6 B6_6 -105.87(10) . . . . ?
B10_6 C1_6 C2_6 B6_6 -39.33(9) . . . . ?
B3_6 C1_6 C2_6 B6_6 -144.48(10) . . . . ?
C3_6 C2_6 B4_6 B3_6 -107.29(13) . . . . ?
C1_6 C2_6 B4_6 B3_6 38.45(9) . . . . ?
B5_6 C2_6 B4_6 B3_6 141.92(11) . . . . ?
B6_6 C2_6 B4_6 B3_6 105.23(11) . . . . ?
C3_6 C2_6 B4_6 B8_6 150.56(12) . . . . ?
C1_6 C2_6 B4_6 B8_6 -63.70(12) . . . . ?
B5_6 C2_6 B4_6 B8_6 39.77(10) . . . . ?
B3_6 C2_6 B4_6 B8_6 -102.15(11) . . . . ?
B6_6 C2_6 B4_6 B8_6 3.08(13) . . . . ?
C3_6 C2_6 B4_6 B5_6 110.80(13) . . . . ?
C1_6 C2_6 B4_6 B5_6 -103.47(11) . . . . ?
B3_6 C2_6 B4_6 B5_6 -141.92(11) . . . . ?
B6_6 C2_6 B4_6 B5_6 -36.68(10) . . . . ?
C3_6 C2_6 B4_6 B7_6 -146.70(12) . . . . ?
C1_6 C2_6 B4_6 B7_6 -0.96(13) . . . . ?
B5_6 C2_6 B4_6 B7_6 102.50(11) . . . . ?
B3_6 C2_6 B4_6 B7_6 -39.41(9) . . . . ?
B6_6 C2_6 B4_6 B7_6 65.82(12) . . . . ?
C3_6 C2_6 B5_6 B4_6 -110.90(13) . . . . ?
C1_6 C2_6 B5_6 B4_6 104.16(10) . . . . ?
B3_6 C2_6 B5_6 B4_6 36.50(10) . . . . ?
B6_6 C2_6 B5_6 B4_6 141.84(11) . . . . ?
C3_6 C2_6 B5_6 B6_6 107.26(13) . . . . ?
C1_6 C2_6 B5_6 B6_6 -37.68(10) . . . . ?
B4_6 C2_6 B5_6 B6_6 -141.84(11) . . . . ?
B3_6 C2_6 B5_6 B6_6 -105.34(11) . . . . ?
C3_6 C2_6 B5_6 B8_6 -150.43(12) . . . . ?
C1_6 C2_6 B5_6 B8_6 64.63(13) . . . . ?
B4_6 C2_6 B5_6 B8_6 -39.53(10) . . . . ?
B3_6 C2_6 B5_6 B8_6 -3.03(14) . . . . ?
B6_6 C2_6 B5_6 B8_6 102.31(12) . . . . ?
C3_6 C2_6 B5_6 B9_6 146.85(12) . . . . ?
C1_6 C2_6 B5_6 B9_6 1.92(13) . . . . ?
B4_6 C2_6 B5_6 B9_6 -102.25(11) . . . . ?
B3_6 C2_6 B5_6 B9_6 -65.75(13) . . . . ?
B6_6 C2_6 B5_6 B9_6 39.60(10) . . . . ?
B3_6 B4_6 B5_6 C2_6 -33.77(9) . . . . ?
B8_6 B4_6 B5_6 C2_6 -134.62(11) . . . . ?
B7_6 B4_6 B5_6 C2_6 -96.87(10) . . . . ?
C2_6 B4_6 B5_6 B6_6 34.07(10) . . . . ?
B3_6 B4_6 B5_6 B6_6 0.30(14) . . . . ?
B8_6 B4_6 B5_6 B6_6 -100.55(12) . . . . ?
B7_6 B4_6 B5_6 B6_6 -62.80(13) . . . . ?
C2_6 B4_6 B5_6 B8_6 134.62(11) . . . . ?
B3_6 B4_6 B5_6 B8_6 100.85(11) . . . . ?
B7_6 B4_6 B5_6 B8_6 37.75(10) . . . . ?
C2_6 B4_6 B5_6 B9_6 97.49(11) . . . . ?
B3_6 B4_6 B5_6 B9_6 63.72(13) . . . . ?
B8_6 B4_6 B5_6 B9_6 -37.13(10) . . . . ?
B7_6 B4_6 B5_6 B9_6 0.62(13) . . . . ?
C3_6 C2_6 B6_6 C1_6 108.96(12) . . . . ?
B5_6 C2_6 B6_6 C1_6 -139.37(10) . . . . ?
B4_6 C2_6 B6_6 C1_6 -102.56(10) . . . . ?
B3_6 C2_6 B6_6 C1_6 -34.05(9) . . . . ?
C3_6 C2_6 B6_6 B10_6 146.03(11) . . . . ?
C1_6 C2_6 B6_6 B10_6 37.07(9) . . . . ?
B5_6 C2_6 B6_6 B10_6 -102.31(11) . . . . ?
B4_6 C2_6 B6_6 B10_6 -65.50(12) . . . . ?
B3_6 C2_6 B6_6 B10_6 3.02(13) . . . . ?
C3_6 C2_6 B6_6 B9_6 -151.30(11) . . . . ?
C1_6 C2_6 B6_6 B9_6 99.74(11) . . . . ?
B5_6 C2_6 B6_6 B9_6 -39.63(10) . . . . ?
B4_6 C2_6 B6_6 B9_6 -2.82(14) . . . . ?
B3_6 C2_6 B6_6 B9_6 65.69(13) . . . . ?
C3_6 C2_6 B6_6 B5_6 -111.67(12) . . . . ?
C1_6 C2_6 B6_6 B5_6 139.37(10) . . . . ?
B4_6 C2_6 B6_6 B5_6 36.81(10) . . . . ?
B3_6 C2_6 B6_6 B5_6 105.32(11) . . . . ?
B1_4 C1_6 B6_6 C2_6 -109.92(11) . . . . ?
B11_6 C1_6 B6_6 C2_6 100.30(10) . . . . ?
B10_6 C1_6 B6_6 C2_6 137.29(10) . . . . ?
B3_6 C1_6 B6_6 C2_6 32.91(9) . . . . ?
B1_4 C1_6 B6_6 B10_6 112.79(11) . . . . ?
C2_6 C1_6 B6_6 B10_6 -137.29(10) . . . . ?
B11_6 C1_6 B6_6 B10_6 -36.99(10) . . . . ?
B3_6 C1_6 B6_6 B10_6 -104.39(10) . . . . ?
B1_4 C1_6 B6_6 B9_6 152.11(11) . . . . ?
C2_6 C1_6 B6_6 B9_6 -97.97(11) . . . . ?
B11_6 C1_6 B6_6 B9_6 2.32(14) . . . . ?
B10_6 C1_6 B6_6 B9_6 39.32(10) . . . . ?
B3_6 C1_6 B6_6 B9_6 -65.07(13) . . . . ?
B1_4 C1_6 B6_6 B5_6 -145.07(11) . . . . ?
C2_6 C1_6 B6_6 B5_6 -35.14(9) . . . . ?
B11_6 C1_6 B6_6 B5_6 65.15(13) . . . . ?
B10_6 C1_6 B6_6 B5_6 102.15(11) . . . . ?
B3_6 C1_6 B6_6 B5_6 -2.24(13) . . . . ?
B4_6 B5_6 B6_6 C2_6 -33.82(10) . . . . ?
B8_6 B5_6 B6_6 C2_6 -97.08(11) . . . . ?
B9_6 B5_6 B6_6 C2_6 -134.77(11) . . . . ?
C2_6 B5_6 B6_6 C1_6 34.96(9) . . . . ?
B4_6 B5_6 B6_6 C1_6 1.14(14) . . . . ?
B8_6 B5_6 B6_6 C1_6 -62.11(13) . . . . ?
B9_6 B5_6 B6_6 C1_6 -99.81(11) . . . . ?
C2_6 B5_6 B6_6 B10_6 96.93(10) . . . . ?
B4_6 B5_6 B6_6 B10_6 63.11(13) . . . . ?
B8_6 B5_6 B6_6 B10_6 -0.14(14) . . . . ?
B9_6 B5_6 B6_6 B10_6 -37.84(10) . . . . ?
C2_6 B5_6 B6_6 B9_6 134.77(11) . . . . ?
B4_6 B5_6 B6_6 B9_6 100.95(12) . . . . ?
B8_6 B5_6 B6_6 B9_6 37.69(10) . . . . ?
C2_6 B4_6 B7_6 B3_6 39.11(9) . . . . ?
B8_6 B4_6 B7_6 B3_6 138.21(11) . . . . ?
B5_6 B4_6 B7_6 B3_6 100.53(11) . . . . ?
C2_6 B4_6 B7_6 B8_6 -99.10(11) . . . . ?
B3_6 B4_6 B7_6 B8_6 -138.21(11) . . . . ?
B5_6 B4_6 B7_6 B8_6 -37.68(10) . . . . ?
C2_6 B4_6 B7_6 B11_6 1.39(13) . . . . ?
B3_6 B4_6 B7_6 B11_6 -37.72(9) . . . . ?
B8_6 B4_6 B7_6 B11_6 100.49(11) . . . . ?
B5_6 B4_6 B7_6 B11_6 62.82(12) . . . . ?
C2_6 B4_6 B7_6 B12_6 -61.90(12) . . . . ?
B3_6 B4_6 B7_6 B12_6 -101.01(11) . . . . ?
B8_6 B4_6 B7_6 B12_6 37.20(10) . . . . ?
B5_6 B4_6 B7_6 B12_6 -0.48(13) . . . . ?
C2_6 B4_6 B8_6 B5_6 -39.03(9) . . . . ?
B3_6 B4_6 B8_6 B5_6 -100.81(11) . . . . ?
B7_6 B4_6 B8_6 B5_6 -138.01(11) . . . . ?
C2_6 B4_6 B8_6 B12_6 61.55(13) . . . . ?
B3_6 B4_6 B8_6 B12_6 -0.23(14) . . . . ?
B5_6 B4_6 B8_6 B12_6 100.58(12) . . . . ?
B7_6 B4_6 B8_6 B12_6 -37.43(10) . . . . ?
C2_6 B4_6 B8_6 B7_6 98.98(10) . . . . ?
B3_6 B4_6 B8_6 B7_6 37.20(10) . . . . ?
B5_6 B4_6 B8_6 B7_6 138.01(11) . . . . ?
C2_6 B4_6 B8_6 B9_6 -2.05(14) . . . . ?
B3_6 B4_6 B8_6 B9_6 -63.83(13) . . . . ?
B5_6 B4_6 B8_6 B9_6 36.99(10) . . . . ?
B7_6 B4_6 B8_6 B9_6 -101.02(12) . . . . ?
C2_6 B5_6 B8_6 B4_6 39.05(10) . . . . ?
B6_6 B5_6 B8_6 B4_6 101.19(11) . . . . ?
B9_6 B5_6 B8_6 B4_6 138.70(11) . . . . ?
C2_6 B5_6 B8_6 B12_6 -62.05(13) . . . . ?
B4_6 B5_6 B8_6 B12_6 -101.09(11) . . . . ?
B6_6 B5_6 B8_6 B12_6 0.09(14) . . . . ?
B9_6 B5_6 B8_6 B12_6 37.60(10) . . . . ?
C2_6 B5_6 B8_6 B7_6 1.51(14) . . . . ?
B4_6 B5_6 B8_6 B7_6 -37.53(10) . . . . ?
B6_6 B5_6 B8_6 B7_6 63.65(14) . . . . ?
B9_6 B5_6 B8_6 B7_6 101.16(12) . . . . ?
C2_6 B5_6 B8_6 B9_6 -99.65(11) . . . . ?
B4_6 B5_6 B8_6 B9_6 -138.70(11) . . . . ?
B6_6 B5_6 B8_6 B9_6 -37.51(10) . . . . ?
B3_6 B7_6 B8_6 B4_6 -37.17(10) . . . . ?
B11_6 B7_6 B8_6 B4_6 -100.53(11) . . . . ?
B12_6 B7_6 B8_6 B4_6 -138.25(10) . . . . ?
B3_6 B7_6 B8_6 B5_6 0.38(14) . . . . ?
B4_6 B7_6 B8_6 B5_6 37.55(10) . . . . ?
B11_6 B7_6 B8_6 B5_6 -62.98(13) . . . . ?
B12_6 B7_6 B8_6 B5_6 -100.70(12) . . . . ?
B3_6 B7_6 B8_6 B12_6 101.08(11) . . . . ?
B4_6 B7_6 B8_6 B12_6 138.25(10) . . . . ?
B11_6 B7_6 B8_6 B12_6 37.72(10) . . . . ?
B3_6 B7_6 B8_6 B9_6 63.81(13) . . . . ?
B4_6 B7_6 B8_6 B9_6 100.99(12) . . . . ?
B11_6 B7_6 B8_6 B9_6 0.45(14) . . . . ?
B12_6 B7_6 B8_6 B9_6 -37.27(10) . . . . ?
C2_6 B6_6 B9_6 B10_6 -99.11(10) . . . . ?
C1_6 B6_6 B9_6 B10_6 -38.74(10) . . . . ?
B5_6 B6_6 B9_6 B10_6 -137.86(11) . . . . ?
C2_6 B6_6 B9_6 B5_6 38.75(10) . . . . ?
C1_6 B6_6 B9_6 B5_6 99.11(11) . . . . ?
B10_6 B6_6 B9_6 B5_6 137.86(11) . . . . ?
C2_6 B6_6 B9_6 B12_6 -61.77(13) . . . . ?
C1_6 B6_6 B9_6 B12_6 -1.41(14) . . . . ?
B10_6 B6_6 B9_6 B12_6 37.34(10) . . . . ?
B5_6 B6_6 B9_6 B12_6 -100.52(12) . . . . ?
C2_6 B6_6 B9_6 B8_6 1.35(14) . . . . ?
C1_6 B6_6 B9_6 B8_6 61.71(13) . . . . ?
B10_6 B6_6 B9_6 B8_6 100.46(12) . . . . ?
B5_6 B6_6 B9_6 B8_6 -37.40(10) . . . . ?
C2_6 B5_6 B9_6 B6_6 -39.37(9) . . . . ?
B4_6 B5_6 B9_6 B6_6 -101.04(11) . . . . ?
B8_6 B5_6 B9_6 B6_6 -137.95(11) . . . . ?
C2_6 B5_6 B9_6 B10_6 -1.94(14) . . . . ?
B4_6 B5_6 B9_6 B10_6 -63.61(13) . . . . ?
B6_6 B5_6 B9_6 B10_6 37.43(10) . . . . ?
B8_6 B5_6 B9_6 B10_6 -100.52(12) . . . . ?
C2_6 B5_6 B9_6 B12_6 61.15(13) . . . . ?
B4_6 B5_6 B9_6 B12_6 -0.52(14) . . . . ?
B6_6 B5_6 B9_6 B12_6 100.52(11) . . . . ?
B8_6 B5_6 B9_6 B12_6 -37.43(10) . . . . ?
C2_6 B5_6 B9_6 B8_6 98.58(11) . . . . ?
B4_6 B5_6 B9_6 B8_6 36.92(10) . . . . ?
B6_6 B5_6 B9_6 B8_6 137.95(11) . . . . ?
B4_6 B8_6 B9_6 B6_6 0.43(15) . . . . ?
B5_6 B8_6 B9_6 B6_6 37.47(10) . . . . ?
B12_6 B8_6 B9_6 B6_6 -100.45(11) . . . . ?
B7_6 B8_6 B9_6 B6_6 -63.15(14) . . . . ?
B4_6 B8_6 B9_6 B10_6 63.42(14) . . . . ?
B5_6 B8_6 B9_6 B10_6 100.46(11) . . . . ?
B12_6 B8_6 B9_6 B10_6 -37.46(10) . . . . ?
B7_6 B8_6 B9_6 B10_6 -0.15(14) . . . . ?
B4_6 B8_6 B9_6 B5_6 -37.04(10) . . . . ?
B12_6 B8_6 B9_6 B5_6 -137.92(11) . . . . ?
B7_6 B8_6 B9_6 B5_6 -100.62(11) . . . . ?
B4_6 B8_6 B9_6 B12_6 100.88(11) . . . . ?
B5_6 B8_6 B9_6 B12_6 137.92(11) . . . . ?
B7_6 B8_6 B9_6 B12_6 37.30(10) . . . . ?
B1_4 C1_6 B10_6 B6_6 -104.44(12) . . . . ?
C2_6 C1_6 B10_6 B6_6 39.03(9) . . . . ?
B11_6 C1_6 B10_6 B6_6 141.18(10) . . . . ?
B3_6 C1_6 B10_6 B6_6 103.83(10) . . . . ?
B1_4 C1_6 B10_6 B12_6 153.49(11) . . . . ?
C2_6 C1_6 B10_6 B12_6 -63.03(12) . . . . ?
B11_6 C1_6 B10_6 B12_6 39.11(10) . . . . ?
B6_6 C1_6 B10_6 B12_6 -102.06(11) . . . . ?
B3_6 C1_6 B10_6 B12_6 1.77(13) . . . . ?
B1_4 C1_6 B10_6 B11_6 114.38(11) . . . . ?
C2_6 C1_6 B10_6 B11_6 -102.14(10) . . . . ?
B6_6 C1_6 B10_6 B11_6 -141.18(10) . . . . ?
B3_6 C1_6 B10_6 B11_6 -37.35(9) . . . . ?
B1_4 C1_6 B10_6 B9_6 -143.62(11) . . . . ?
C2_6 C1_6 B10_6 B9_6 -0.14(13) . . . . ?
B11_6 C1_6 B10_6 B9_6 102.01(11) . . . . ?
B6_6 C1_6 B10_6 B9_6 -39.17(10) . . . . ?
B3_6 C1_6 B10_6 B9_6 64.66(12) . . . . ?
C2_6 B6_6 B10_6 C1_6 -36.56(9) . . . . ?
B9_6 B6_6 B10_6 C1_6 -135.47(11) . . . . ?
B5_6 B6_6 B10_6 C1_6 -97.68(11) . . . . ?
C2_6 B6_6 B10_6 B12_6 61.26(12) . . . . ?
C1_6 B6_6 B10_6 B12_6 97.82(11) . . . . ?
B9_6 B6_6 B10_6 B12_6 -37.66(10) . . . . ?
B5_6 B6_6 B10_6 B12_6 0.14(13) . . . . ?
C2_6 B6_6 B10_6 B11_6 -2.38(13) . . . . ?
C1_6 B6_6 B10_6 B11_6 34.17(9) . . . . ?
B9_6 B6_6 B10_6 B11_6 -101.30(11) . . . . ?
B5_6 B6_6 B10_6 B11_6 -63.50(12) . . . . ?
C2_6 B6_6 B10_6 B9_6 98.92(11) . . . . ?
C1_6 B6_6 B10_6 B9_6 135.47(11) . . . . ?
B5_6 B6_6 B10_6 B9_6 37.80(10) . . . . ?
B6_6 B9_6 B10_6 C1_6 38.83(9) . . . . ?
B5_6 B9_6 B10_6 C1_6 1.30(14) . . . . ?
B12_6 B9_6 B10_6 C1_6 -99.20(11) . . . . ?
B8_6 B9_6 B10_6 C1_6 -61.74(13) . . . . ?
B5_6 B9_6 B10_6 B6_6 -37.53(10) . . . . ?
B12_6 B9_6 B10_6 B6_6 -138.03(11) . . . . ?
B8_6 B9_6 B10_6 B6_6 -100.57(12) . . . . ?
B6_6 B9_6 B10_6 B12_6 138.03(11) . . . . ?
B5_6 B9_6 B10_6 B12_6 100.50(12) . . . . ?
B8_6 B9_6 B10_6 B12_6 37.46(10) . . . . ?
B6_6 B9_6 B10_6 B11_6 100.36(11) . . . . ?
B5_6 B9_6 B10_6 B11_6 62.84(13) . . . . ?
B12_6 B9_6 B10_6 B11_6 -37.67(10) . . . . ?
B8_6 B9_6 B10_6 B11_6 -0.20(14) . . . . ?
B1_4 C1_6 B11_6 B3_6 109.29(12) . . . . ?
C2_6 C1_6 B11_6 B3_6 -37.89(9) . . . . ?
B10_6 C1_6 B11_6 B3_6 -140.44(10) . . . . ?
B6_6 C1_6 B11_6 B3_6 -103.69(11) . . . . ?
B1_4 C1_6 B11_6 B10_6 -110.27(12) . . . . ?
C2_6 C1_6 B11_6 B10_6 102.55(10) . . . . ?
B6_6 C1_6 B11_6 B10_6 36.75(10) . . . . ?
B3_6 C1_6 B11_6 B10_6 140.44(10) . . . . ?
B1_4 C1_6 B11_6 B7_6 147.94(11) . . . . ?
C2_6 C1_6 B11_6 B7_6 0.76(12) . . . . ?
B10_6 C1_6 B11_6 B7_6 -101.79(11) . . . . ?
B6_6 C1_6 B11_6 B7_6 -65.05(12) . . . . ?
B3_6 C1_6 B11_6 B7_6 38.65(9) . . . . ?
B1_4 C1_6 B11_6 B12_6 -149.26(11) . . . . ?
C2_6 C1_6 B11_6 B12_6 63.55(12) . . . . ?
B10_6 C1_6 B11_6 B12_6 -39.00(10) . . . . ?
B6_6 C1_6 B11_6 B12_6 -2.25(13) . . . . ?
B3_6 C1_6 B11_6 B12_6 101.44(10) . . . . ?
B6_6 B10_6 B11_6 C1_6 -34.46(9) . . . . ?
B12_6 B10_6 B11_6 C1_6 -135.59(11) . . . . ?
B9_6 B10_6 B11_6 C1_6 -97.90(11) . . . . ?
C1_6 B10_6 B11_6 B3_6 35.53(9) . . . . ?
B6_6 B10_6 B11_6 B3_6 1.07(13) . . . . ?
B12_6 B10_6 B11_6 B3_6 -100.05(11) . . . . ?
B9_6 B10_6 B11_6 B3_6 -62.37(12) . . . . ?
C1_6 B10_6 B11_6 B7_6 98.39(10) . . . . ?
B6_6 B10_6 B11_6 B7_6 63.93(12) . . . . ?
B12_6 B10_6 B11_6 B7_6 -37.20(10) . . . . ?
B9_6 B10_6 B11_6 B7_6 0.48(13) . . . . ?
C1_6 B10_6 B11_6 B12_6 135.59(11) . . . . ?
B6_6 B10_6 B11_6 B12_6 101.13(11) . . . . ?
B9_6 B10_6 B11_6 B12_6 37.68(10) . . . . ?
B3_6 B7_6 B11_6 C1_6 -38.93(9) . . . . ?
B4_6 B7_6 B11_6 C1_6 -1.33(13) . . . . ?
B8_6 B7_6 B11_6 C1_6 61.59(12) . . . . ?
B12_6 B7_6 B11_6 C1_6 99.27(11) . . . . ?
B4_6 B7_6 B11_6 B3_6 37.60(9) . . . . ?
B8_6 B7_6 B11_6 B3_6 100.52(11) . . . . ?
B12_6 B7_6 B11_6 B3_6 138.20(10) . . . . ?
B3_6 B7_6 B11_6 B10_6 -101.10(10) . . . . ?
B4_6 B7_6 B11_6 B10_6 -63.50(12) . . . . ?
B8_6 B7_6 B11_6 B10_6 -0.58(13) . . . . ?
B12_6 B7_6 B11_6 B10_6 37.10(10) . . . . ?
B3_6 B7_6 B11_6 B12_6 -138.20(10) . . . . ?
B4_6 B7_6 B11_6 B12_6 -100.60(11) . . . . ?
B8_6 B7_6 B11_6 B12_6 -37.68(10) . . . . ?
C1_6 B10_6 B12_6 B8_6 62.10(13) . . . . ?
B6_6 B10_6 B12_6 B8_6 -0.09(14) . . . . ?
B11_6 B10_6 B12_6 B8_6 100.43(11) . . . . ?
B9_6 B10_6 B12_6 B8_6 -37.63(10) . . . . ?
C1_6 B10_6 B12_6 B11_6 -38.33(9) . . . . ?
B6_6 B10_6 B12_6 B11_6 -100.51(11) . . . . ?
B9_6 B10_6 B12_6 B11_6 -138.06(11) . . . . ?
C1_6 B10_6 B12_6 B9_6 99.72(11) . . . . ?
B6_6 B10_6 B12_6 B9_6 37.54(10) . . . . ?
B11_6 B10_6 B12_6 B9_6 138.06(11) . . . . ?
C1_6 B10_6 B12_6 B7_6 -1.25(14) . . . . ?
B6_6 B10_6 B12_6 B7_6 -63.44(13) . . . . ?
B11_6 B10_6 B12_6 B7_6 37.08(10) . . . . ?
B9_6 B10_6 B12_6 B7_6 -100.98(12) . . . . ?
B4_6 B8_6 B12_6 B10_6 -63.51(13) . . . . ?
B5_6 B8_6 B12_6 B10_6 0.00(14) . . . . ?
B7_6 B8_6 B12_6 B10_6 -100.89(11) . . . . ?
B9_6 B8_6 B12_6 B10_6 37.55(10) . . . . ?
B4_6 B8_6 B12_6 B11_6 -0.30(14) . . . . ?
B5_6 B8_6 B12_6 B11_6 63.21(13) . . . . ?
B7_6 B8_6 B12_6 B11_6 -37.68(10) . . . . ?
B9_6 B8_6 B12_6 B11_6 100.76(11) . . . . ?
B4_6 B8_6 B12_6 B9_6 -101.06(11) . . . . ?
B5_6 B8_6 B12_6 B9_6 -37.55(10) . . . . ?
B7_6 B8_6 B12_6 B9_6 -138.44(10) . . . . ?
B4_6 B8_6 B12_6 B7_6 37.38(10) . . . . ?
B5_6 B8_6 B12_6 B7_6 100.89(11) . . . . ?
B9_6 B8_6 B12_6 B7_6 138.44(10) . . . . ?
C1_6 B11_6 B12_6 B10_6 38.64(9) . . . . ?
B3_6 B11_6 B12_6 B10_6 101.52(11) . . . . ?
B7_6 B11_6 B12_6 B10_6 138.49(11) . . . . ?
C1_6 B11_6 B12_6 B8_6 -62.16(13) . . . . ?
B3_6 B11_6 B12_6 B8_6 0.72(13) . . . . ?
B10_6 B11_6 B12_6 B8_6 -100.80(12) . . . . ?
B7_6 B11_6 B12_6 B8_6 37.69(10) . . . . ?
C1_6 B11_6 B12_6 B9_6 1.25(13) . . . . ?
B3_6 B11_6 B12_6 B9_6 64.12(13) . . . . ?
B10_6 B11_6 B12_6 B9_6 -37.39(10) . . . . ?
B7_6 B11_6 B12_6 B9_6 101.10(12) . . . . ?
C1_6 B11_6 B12_6 B7_6 -99.85(10) . . . . ?
B3_6 B11_6 B12_6 B7_6 -36.98(9) . . . . ?
B10_6 B11_6 B12_6 B7_6 -138.49(11) . . . . ?
B6_6 B9_6 B12_6 B10_6 -37.28(10) . . . . ?
B5_6 B9_6 B12_6 B10_6 -100.49(11) . . . . ?
B8_6 B9_6 B12_6 B10_6 -137.90(11) . . . . ?
B6_6 B9_6 B12_6 B8_6 100.61(12) . . . . ?
B10_6 B9_6 B12_6 B8_6 137.90(11) . . . . ?
B5_6 B9_6 B12_6 B8_6 37.41(10) . . . . ?
B6_6 B9_6 B12_6 B11_6 0.10(15) . . . . ?
B10_6 B9_6 B12_6 B11_6 37.39(10) . . . . ?
B5_6 B9_6 B12_6 B11_6 -63.10(13) . . . . ?
B8_6 B9_6 B12_6 B11_6 -100.51(11) . . . . ?
B6_6 B9_6 B12_6 B7_6 63.43(13) . . . . ?
B10_6 B9_6 B12_6 B7_6 100.71(11) . . . . ?
B5_6 B9_6 B12_6 B7_6 0.22(13) . . . . ?
B8_6 B9_6 B12_6 B7_6 -37.18(10) . . . . ?
B3_6 B7_6 B12_6 B10_6 0.34(14) . . . . ?
B4_6 B7_6 B12_6 B10_6 63.52(13) . . . . ?
B8_6 B7_6 B12_6 B10_6 100.61(12) . . . . ?
B11_6 B7_6 B12_6 B10_6 -37.07(10) . . . . ?
B3_6 B7_6 B12_6 B8_6 -100.27(11) . . . . ?
B4_6 B7_6 B12_6 B8_6 -37.09(9) . . . . ?
B11_6 B7_6 B12_6 B8_6 -137.68(10) . . . . ?
B3_6 B7_6 B12_6 B11_6 37.42(9) . . . . ?
B4_6 B7_6 B12_6 B11_6 100.59(10) . . . . ?
B8_6 B7_6 B12_6 B11_6 137.68(10) . . . . ?
B3_6 B7_6 B12_6 B9_6 -63.02(13) . . . . ?
B4_6 B7_6 B12_6 B9_6 0.15(13) . . . . ?
B8_6 B7_6 B12_6 B9_6 37.24(10) . . . . ?
B11_6 B7_6 B12_6 B9_6 -100.44(11) . . . . ?
C3_6 C2_6 B3_6 C1_6 -109.25(12) . . . . ?
B5_6 C2_6 B3_6 C1_6 102.41(11) . . . . ?
B4_6 C2_6 B3_6 C1_6 139.11(10) . . . . ?
B6_6 C2_6 B3_6 C1_6 33.71(9) . . . . ?
C3_6 C2_6 B3_6 B7_6 151.63(11) . . . . ?
C1_6 C2_6 B3_6 B7_6 -99.11(10) . . . . ?
B5_6 C2_6 B3_6 B7_6 3.29(14) . . . . ?
B4_6 C2_6 B3_6 B7_6 40.00(10) . . . . ?
B6_6 C2_6 B3_6 B7_6 -65.41(12) . . . . ?
C3_6 C2_6 B3_6 B4_6 111.64(13) . . . . ?
C1_6 C2_6 B3_6 B4_6 -139.11(10) . . . . ?
B5_6 C2_6 B3_6 B4_6 -36.70(11) . . . . ?
B6_6 C2_6 B3_6 B4_6 -105.40(11) . . . . ?
C3_6 C2_6 B3_6 B11_6 -145.32(11) . . . . ?
C1_6 C2_6 B3_6 B11_6 -36.06(8) . . . . ?
B5_6 C2_6 B3_6 B11_6 66.35(12) . . . . ?
B4_6 C2_6 B3_6 B11_6 103.05(10) . . . . ?
B6_6 C2_6 B3_6 B11_6 -2.35(13) . . . . ?
B1_4 C1_6 B3_6 C2_6 107.63(11) . . . . ?
B11_6 C1_6 B3_6 C2_6 -138.05(10) . . . . ?
B10_6 C1_6 B3_6 C2_6 -100.47(10) . . . . ?
B6_6 C1_6 B3_6 C2_6 -33.24(9) . . . . ?
B1_4 C1_6 B3_6 B7_6 -153.46(10) . . . . ?
C2_6 C1_6 B3_6 B7_6 98.91(10) . . . . ?
B11_6 C1_6 B3_6 B7_6 -39.14(9) . . . . ?
B10_6 C1_6 B3_6 B7_6 -1.57(13) . . . . ?
B6_6 C1_6 B3_6 B7_6 65.67(12) . . . . ?
B1_4 C1_6 B3_6 B4_6 143.30(10) . . . . ?
C2_6 C1_6 B3_6 B4_6 35.68(9) . . . . ?
B11_6 C1_6 B3_6 B4_6 -102.37(10) . . . . ?
B10_6 C1_6 B3_6 B4_6 -64.80(12) . . . . ?
B6_6 C1_6 B3_6 B4_6 2.44(13) . . . . ?
B1_4 C1_6 B3_6 B11_6 -114.32(11) . . . . ?
C2_6 C1_6 B3_6 B11_6 138.05(10) . . . . ?
B10_6 C1_6 B3_6 B11_6 37.57(10) . . . . ?
B6_6 C1_6 B3_6 B11_6 104.81(10) . . . . ?
B4_6 B7_6 B3_6 C2_6 -39.22(9) . . . . ?
B8_6 B7_6 B3_6 C2_6 -2.12(13) . . . . ?
B11_6 B7_6 B3_6 C2_6 98.51(10) . . . . ?
B12_6 B7_6 B3_6 C2_6 61.14(12) . . . . ?
B4_6 B7_6 B3_6 C1_6 -99.66(10) . . . . ?
B8_6 B7_6 B3_6 C1_6 -62.56(12) . . . . ?
B11_6 B7_6 B3_6 C1_6 38.07(9) . . . . ?
B12_6 B7_6 B3_6 C1_6 0.70(13) . . . . ?
B8_6 B7_6 B3_6 B4_6 37.10(10) . . . . ?
B11_6 B7_6 B3_6 B4_6 137.74(10) . . . . ?
B12_6 B7_6 B3_6 B4_6 100.36(11) . . . . ?
B4_6 B7_6 B3_6 B11_6 -137.74(10) . . . . ?
B8_6 B7_6 B3_6 B11_6 -100.63(11) . . . . ?
B12_6 B7_6 B3_6 B11_6 -37.38(10) . . . . ?
B8_6 B4_6 B3_6 C2_6 97.23(11) . . . . ?
B5_6 B4_6 B3_6 C2_6 33.63(10) . . . . ?
B7_6 B4_6 B3_6 C2_6 134.73(10) . . . . ?
C2_6 B4_6 B3_6 C1_6 -35.23(9) . . . . ?
B8_6 B4_6 B3_6 C1_6 61.99(12) . . . . ?
B5_6 B4_6 B3_6 C1_6 -1.61(13) . . . . ?
B7_6 B4_6 B3_6 C1_6 99.49(10) . . . . ?
C2_6 B4_6 B3_6 B7_6 -134.73(10) . . . . ?
B8_6 B4_6 B3_6 B7_6 -37.50(10) . . . . ?
B5_6 B4_6 B3_6 B7_6 -101.10(11) . . . . ?
C2_6 B4_6 B3_6 B11_6 -96.54(10) . . . . ?
B8_6 B4_6 B3_6 B11_6 0.69(13) . . . . ?
B5_6 B4_6 B3_6 B11_6 -62.91(13) . . . . ?
B7_6 B4_6 B3_6 B11_6 38.19(9) . . . . ?
C1_6 B11_6 B3_6 C2_6 35.89(8) . . . . ?
B10_6 B11_6 B3_6 C2_6 0.70(12) . . . . ?
B7_6 B11_6 B3_6 C2_6 -99.91(10) . . . . ?
B12_6 B11_6 B3_6 C2_6 -62.60(11) . . . . ?
B10_6 B11_6 B3_6 C1_6 -35.19(9) . . . . ?
B7_6 B11_6 B3_6 C1_6 -135.80(10) . . . . ?
B12_6 B11_6 B3_6 C1_6 -98.49(10) . . . . ?
C1_6 B11_6 B3_6 B7_6 135.80(10) . . . . ?
B10_6 B11_6 B3_6 B7_6 100.61(11) . . . . ?
B12_6 B11_6 B3_6 B7_6 37.31(10) . . . . ?
C1_6 B11_6 B3_6 B4_6 97.63(10) . . . . ?
B10_6 B11_6 B3_6 B4_6 62.44(12) . . . . ?
B7_6 B11_6 B3_6 B4_6 -38.18(9) . . . . ?
B12_6 B11_6 B3_6 B4_6 -0.87(13) . . . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.043



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2pyridine
_database_code_depnum_ccdc_archive 'CCDC 2172395'
loop_
_audit_author_name
_audit_author_address
'Tobias Bischof'
;Julius Maximilians Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H26 B11 N, 2(C6 H6)'
_chemical_formula_sum            'C32 H38 B11 N'
_chemical_formula_weight         555.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.33470(10)
_cell_length_b                   21.71200(10)
_cell_length_c                   13.30340(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.8590(10)
_cell_angle_gamma                90
_cell_volume                     3206.05(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    87661
_cell_measurement_theta_min      3.6320
_cell_measurement_theta_max      77.4160

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    0.441
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132661
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.692
_diffrn_reflns_theta_max         72.089
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12634
_reflns_number_gt                12331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
'Disorder in benzene refined with free variable and restrained with SADI/SIMU/RIGU/ISOR.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+0.9597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12634
_refine_ls_number_parameters     870
_refine_ls_number_restraints     883
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C01O C 0.4939(3) 0.32379(15) 0.9882(3) 0.0533(8) Uani 1 1 d . . . . .
H01O H 0.413117 0.337639 0.949142 0.064 Uiso 1 1 calc R U . . .
C01R C 0.5481(3) 0.32343(16) 1.1037(4) 0.0559(9) Uani 1 1 d . . . . .
H01R H 0.504754 0.337257 1.143523 0.067 Uiso 1 1 calc R U . . .
C01Z C 0.6660(3) 0.30277(16) 1.1615(3) 0.0552(9) Uani 1 1 d . . . . .
H01Z H 0.703529 0.301869 1.240795 0.066 Uiso 1 1 calc R U . . .
C024 C 0.5552(3) 0.3045(2) 0.9292(4) 0.0650(11) Uani 1 1 d . . . . .
H024 H 0.517740 0.305163 0.849868 0.078 Uiso 1 1 calc R U . . .
C027 C 0.7279(3) 0.2836(2) 1.1020(4) 0.0716(12) Uani 1 1 d . . . . .
H027 H 0.809004 0.270062 1.140629 0.086 Uiso 1 1 calc R U . . .
C02D C 0.6723(4) 0.2840(3) 0.9870(4) 0.0819(15) Uani 1 1 d . . . . .
H02D H 0.715124 0.269962 0.946875 0.098 Uiso 1 1 calc R U . . .
B1_1 B 0.1717(2) 0.46194(11) 0.56331(19) 0.0187(4) Uani 1 1 d . . . . .
C1_1 C 0.14670(19) 0.48127(9) 0.43635(17) 0.0187(4) Uani 1 1 d . . . . .
C2_1 C 0.1742(2) 0.45533(10) 0.35419(18) 0.0213(4) Uani 1 1 d . . . . .
H2_1 H 0.213653 0.416527 0.367528 0.026 Uiso 1 1 calc R U . . .
C3_1 C 0.1449(2) 0.48532(11) 0.25302(18) 0.0235(4) Uani 1 1 d . . . . .
H3_1 H 0.164622 0.466867 0.198388 0.028 Uiso 1 1 calc R U . . .
C4_1 C 0.0869(2) 0.54199(11) 0.23150(18) 0.0243(4) Uani 1 1 d . . . . .
H4_1 H 0.069347 0.562792 0.163301 0.029 Uiso 1 1 calc R U . . .
C5_1 C 0.0547(2) 0.56826(10) 0.30991(18) 0.0224(4) Uani 1 1 d . . . . .
H5_1 H 0.013272 0.606542 0.295002 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.08368(18) 0.53788(10) 0.41030(17) 0.0177(4) Uani 1 1 d . . . . .
C7_1 C 0.05521(19) 0.55819(10) 0.50200(17) 0.0184(4) Uani 1 1 d . . . . .
C8_1 C -0.0163(2) 0.60818(10) 0.49989(19) 0.0223(4) Uani 1 1 d . . . . .
H8_1 H -0.054773 0.632318 0.434162 0.027 Uiso 1 1 calc R U . . .
C9_1 C -0.0308(2) 0.62239(11) 0.5956(2) 0.0249(5) Uani 1 1 d . . . . .
H9_1 H -0.078986 0.656529 0.595494 0.030 Uiso 1 1 calc R U . . .
C10_1 C 0.0254(2) 0.58663(10) 0.69090(19) 0.0235(5) Uani 1 1 d . . . . .
H10_1 H 0.017705 0.597238 0.756786 0.028 Uiso 1 1 calc R U . . .
C11_1 C 0.0932(2) 0.53497(10) 0.69062(18) 0.0219(4) Uani 1 1 d . . . . .
H11_1 H 0.128921 0.510061 0.755647 0.026 Uiso 1 1 calc R U . . .
C12_1 C 0.10918(19) 0.51961(9) 0.59605(18) 0.0195(4) Uani 1 1 d . . . . .
C1_2 C 0.11845(19) 0.39376(10) 0.58171(17) 0.0180(4) Uani 1 1 d . . . . .
C2_2 C -0.0116(2) 0.36509(10) 0.48233(18) 0.0211(4) Uani 1 1 d . . . . .
C3_2 C -0.0819(2) 0.40134(12) 0.3760(2) 0.0278(5) Uani 1 1 d . . . . .
H3A_2 H -0.044870 0.395736 0.324797 0.042 Uiso 1 1 calc R U . . .
H3B_2 H -0.081027 0.445140 0.394195 0.042 Uiso 1 1 calc R U . . .
H3C_2 H -0.165333 0.386570 0.340466 0.042 Uiso 1 1 calc R U . . .
B3_2 B -0.0112(2) 0.39345(12) 0.6025(2) 0.0218(5) Uani 1 1 d . . . . .
H3_2 H -0.059328 0.436516 0.606274 0.038(8) Uiso 1 1 calc R . . . .
B4_2 B 0.1302(2) 0.37239(12) 0.7106(2) 0.0221(5) Uani 1 1 d . . . . .
H4_2 H 0.176469 0.401392 0.787289 0.036(8) Uiso 1 1 calc R . . . .
B5_2 B 0.2119(2) 0.33298(12) 0.6492(2) 0.0226(5) Uani 1 1 d . . . . .
H5_2 H 0.312506 0.335623 0.685553 0.030(7) Uiso 1 1 calc R . . . .
B6_2 B 0.1218(2) 0.33093(12) 0.5033(2) 0.0223(5) Uani 1 1 d . . . . .
H6_2 H 0.161419 0.333012 0.441993 0.034(8) Uiso 1 1 calc R . . . .
B8_2 B 0.1338(2) 0.26464(12) 0.5858(2) 0.0252(5) Uani 1 1 d . . . . .
H8_2 H 0.181870 0.222078 0.579749 0.036(8) Uiso 1 1 calc R . . . .
B7_2 B -0.0083(2) 0.28619(12) 0.4779(2) 0.0257(5) Uani 1 1 d . . . . .
H7_2 H -0.054644 0.258218 0.399922 0.032(7) Uiso 1 1 calc R . . . .
B9_2 B 0.1384(3) 0.29049(12) 0.7154(2) 0.0261(5) Uani 1 1 d . . . . .
H9_2 H 0.189650 0.264891 0.795362 0.031(7) Uiso 1 1 calc R . . . .
B12_2 B 0.0017(2) 0.26123(12) 0.6096(2) 0.0270(5) Uani 1 1 d . . . . .
H12_2 H -0.037300 0.216363 0.619655 0.024(7) Uiso 1 1 calc R . . . .
B11_2 B -0.0899(2) 0.32489(12) 0.5401(2) 0.0258(5) Uani 1 1 d . . . . .
H11_2 H -0.190627 0.322282 0.502828 0.035(8) Uiso 1 1 calc R . . . .
B10_2 B -0.0007(2) 0.32824(13) 0.6864(2) 0.0261(5) Uani 1 1 d . . . . .
H10_2 H -0.041424 0.327824 0.746982 0.040(8) Uiso 1 1 calc R . . . .
N1_3 N 0.31590(16) 0.45829(8) 0.64168(15) 0.0190(3) Uani 1 1 d . . . . .
C2_3 C 0.3636(2) 0.47552(10) 0.74969(18) 0.0227(4) Uani 1 1 d . . . . .
H2_3 H 0.312774 0.493565 0.778496 0.027 Uiso 1 1 calc R U . . .
C3_3 C 0.4844(2) 0.46763(11) 0.8196(2) 0.0277(5) Uani 1 1 d . . . . .
H3_3 H 0.515841 0.479925 0.895671 0.033 Uiso 1 1 calc R U . . .
C4_3 C 0.5599(2) 0.44159(11) 0.7783(2) 0.0275(5) Uani 1 1 d . . . . .
H4_3 H 0.642931 0.435083 0.825488 0.033 Uiso 1 1 calc R U . . .
C5_3 C 0.5106(2) 0.42545(12) 0.6666(2) 0.0295(5) Uani 1 1 d . . . . .
H5_3 H 0.560060 0.408504 0.635289 0.035 Uiso 1 1 calc R U . . .
C6_3 C 0.3894(2) 0.43412(11) 0.6010(2) 0.0259(5) Uani 1 1 d . . . . .
H6_3 H 0.356324 0.422669 0.524500 0.031 Uiso 1 1 calc R U . . .
B1_4 B 0.6979(2) 0.62052(11) 0.8910(2) 0.0193(4) Uani 1 1 d . . . . .
C2_4 C 0.8040(2) 0.53572(11) 0.80350(19) 0.0239(4) Uani 1 1 d . . . . .
H2_4 H 0.789386 0.559737 0.739147 0.029 Uiso 1 1 calc R U . . .
C3_4 C 0.8619(2) 0.47915(11) 0.8177(2) 0.0276(5) Uani 1 1 d . . . . .
H3_4 H 0.884640 0.464629 0.762260 0.033 Uiso 1 1 calc R U . . .
C4_4 C 0.8867(2) 0.44367(11) 0.9123(2) 0.0288(5) Uani 1 1 d . . . . .
H4_4 H 0.926374 0.405120 0.921535 0.035 Uiso 1 1 calc R U . . .
C5_4 C 0.8530(2) 0.46502(11) 0.9935(2) 0.0268(5) Uani 1 1 d . . . . .
H5_4 H 0.870685 0.441482 1.058996 0.032 Uiso 1 1 calc R U . . .
C6_4 C 0.79320(19) 0.52127(10) 0.97755(18) 0.0211(4) Uani 1 1 d . . . . .
C7_4 C 0.75047(19) 0.55081(10) 1.05358(18) 0.0223(4) Uani 1 1 d . . . . .
C8_4 C 0.7628(2) 0.52740(12) 1.1558(2) 0.0306(5) Uani 1 1 d . . . . .
H8_4 H 0.796986 0.487828 1.180366 0.037 Uiso 1 1 calc R U . . .
C9_4 C 0.7243(2) 0.56285(15) 1.2213(2) 0.0367(6) Uani 1 1 d . . . . .
H9_4 H 0.732475 0.547598 1.291166 0.044 Uiso 1 1 calc R U . . .
C10_4 C 0.6744(2) 0.62006(13) 1.1847(2) 0.0341(6) Uani 1 1 d . . . . .
H10_4 H 0.649683 0.644396 1.230358 0.041 Uiso 1 1 calc R U . . .
C11_4 C 0.6597(2) 0.64277(12) 1.0810(2) 0.0277(5) Uani 1 1 d . . . . .
H11_4 H 0.623376 0.681921 1.056393 0.033 Uiso 1 1 calc R U . . .
C12_4 C 0.69783(19) 0.60861(10) 1.01292(18) 0.0218(4) Uani 1 1 d . . . . .
C1_4 C 0.76706(19) 0.55784(10) 0.88253(18) 0.0198(4) Uani 1 1 d . . . . .
C1_5 C 0.75825(19) 0.68630(10) 0.87197(17) 0.0185(4) Uani 1 1 d . . . . .
C2_5 C 0.87974(19) 0.71757(10) 0.97791(17) 0.0186(4) Uani 1 1 d . . . . .
C3_5 C 0.9354(2) 0.68520(10) 1.08997(18) 0.0234(4) Uani 1 1 d . . . . .
H3A_5 H 0.931687 0.640540 1.078296 0.035 Uiso 1 1 calc R U . . .
H3B_5 H 0.890978 0.696179 1.133048 0.035 Uiso 1 1 calc R U . . .
H3C_5 H 1.019728 0.697957 1.131049 0.035 Uiso 1 1 calc R U . . .
B4_5 B 0.9733(2) 0.75269(12) 0.9312(2) 0.0227(5) Uani 1 1 d . . . . .
H4_5 H 1.073728 0.754781 0.979404 0.033(7) Uiso 1 1 calc R . . . .
B5_5 B 0.8777(2) 0.79617(11) 0.9722(2) 0.0218(5) Uani 1 1 d . . . . .
H5_5 H 0.914507 0.826905 1.047278 0.029(7) Uiso 1 1 calc R . . . .
B6_5 B 0.7429(2) 0.75302(12) 0.9353(2) 0.0219(5) Uani 1 1 d . . . . .
H6_5 H 0.690570 0.754812 0.986020 0.033(7) Uiso 1 1 calc R . . . .
B7_5 B 0.7679(2) 0.70171(12) 0.7490(2) 0.0236(5) Uani 1 1 d . . . . .
H7_5 H 0.731191 0.669974 0.675238 0.036(8) Uiso 1 1 calc R . . . .
B8_5 B 0.9028(2) 0.74413(12) 0.7844(2) 0.0262(5) Uani 1 1 d . . . . .
H8_5 H 0.955601 0.740745 0.734165 0.021(6) Uiso 1 1 calc R . . . .
B9_5 B 0.8900(2) 0.81493(12) 0.8473(2) 0.0245(5) Uani 1 1 d . . . . .
H9_5 H 0.934275 0.858349 0.838752 0.035(8) Uiso 1 1 calc R . . . .
B10_5 B 0.7465(2) 0.81531(12) 0.8502(2) 0.0251(5) Uani 1 1 d . . . . .
H10_5 H 0.696072 0.859167 0.843790 0.041(9) Uiso 1 1 calc R . . . .
B11_5 B 0.6717(2) 0.74555(12) 0.7888(2) 0.0239(5) Uani 1 1 d . . . . .
H11_5 H 0.571240 0.743122 0.741329 0.037(8) Uiso 1 1 calc R . . . .
B12_5 B 0.7615(2) 0.78326(13) 0.7333(2) 0.0266(5) Uani 1 1 d . . . . .
H12_5 H 0.720879 0.805886 0.649279 0.032(8) Uiso 1 1 calc R . . . .
B3_5 B 0.8987(2) 0.68317(12) 0.8711(2) 0.0218(5) Uani 1 1 d . . . . .
H3_5 H 0.949057 0.639055 0.879843 0.029(7) Uiso 1 1 calc R . . . .
N1_6 N 0.55979(17) 0.62085(8) 0.79351(16) 0.0230(4) Uani 1 1 d . . . . .
C2_6 C 0.5332(2) 0.59984(11) 0.6901(2) 0.0273(5) Uani 1 1 d . . . . .
H2_6 H 0.595237 0.581478 0.676127 0.033 Uiso 1 1 calc R U . . .
C3_6 C 0.4187(2) 0.60414(12) 0.6036(2) 0.0366(6) Uani 1 1 d . . . . .
H3_6 H 0.402900 0.589602 0.531199 0.044 Uiso 1 1 calc R U . . .
C4_6 C 0.3273(2) 0.62985(13) 0.6237(3) 0.0423(7) Uani 1 1 d . . . . .
H4_6 H 0.248087 0.633697 0.565245 0.051 Uiso 1 1 calc R U . . .
C5_6 C 0.3537(2) 0.64976(13) 0.7304(3) 0.0401(7) Uani 1 1 d . . . . .
H5_6 H 0.292064 0.666405 0.746871 0.048 Uiso 1 1 calc R U . . .
C6_6 C 0.4701(2) 0.64533(11) 0.8128(2) 0.0306(5) Uani 1 1 d . . . . .
H6_6 H 0.487735 0.659989 0.885635 0.037 Uiso 1 1 calc R U . . .
C1_7 C 0.6840(3) 0.51182(19) 0.4929(3) 0.0517(8) Uani 1 1 d D . . . .
H1_7 H 0.760045 0.527689 0.543706 0.062 Uiso 1 1 calc R U . . .
C2_7 C 0.5864(5) 0.5506(2) 0.4309(4) 0.0819(14) Uani 1 1 d D . . . .
H2_7 H 0.593967 0.593980 0.440835 0.098 Uiso 1 1 calc R U . . .
C3_7 C 0.4748(3) 0.5238(2) 0.3522(3) 0.0646(10) Uani 1 1 d D . . . .
H3_7 H 0.408224 0.549266 0.308171 0.077 Uiso 1 1 calc R U . . .
C4_7 C 0.4663(4) 0.4622(2) 0.3421(3) 0.0617(9) Uani 1 1 d D . . . .
H4_7 H 0.392596 0.444612 0.290266 0.074 Uiso 1 1 calc R U . . .
C5_7 C 0.5580(3) 0.4248(2) 0.4025(4) 0.0675(11) Uani 1 1 d D . . . .
H5_7 H 0.549732 0.381303 0.394316 0.081 Uiso 1 1 calc R U . . .
C6_7 C 0.6638(3) 0.4508(2) 0.4761(3) 0.0653(11) Uani 1 1 d D . . . .
H6_7 H 0.728124 0.423772 0.518857 0.078 Uiso 1 1 calc R U . . .
C1_8 C 0.3992(2) 0.53967(14) 1.0309(2) 0.0374(6) Uani 1 1 d D . . . .
H1_8 H 0.481899 0.538428 1.045994 0.045 Uiso 1 1 calc R U . . .
C2_8 C 0.3410(2) 0.59572(13) 1.0164(2) 0.0351(6) Uani 1 1 d D . . . .
H2_8 H 0.383450 0.632945 1.021050 0.042 Uiso 1 1 calc R U . . .
C3_8 C 0.2207(2) 0.59737(12) 0.9950(2) 0.0313(5) Uani 1 1 d D . . . .
H3_8 H 0.180765 0.635848 0.985650 0.038 Uiso 1 1 calc R U . . .
C4_8 C 0.1585(2) 0.54333(12) 0.98719(18) 0.0279(5) Uani 1 1 d D . . . .
H4_8 H 0.075825 0.544716 0.972240 0.034 Uiso 1 1 calc R U . . .
C5_8 C 0.2161(2) 0.48733(12) 1.0011(2) 0.0307(5) Uani 1 1 d D . . . .
H5_8 H 0.173217 0.450158 0.995350 0.037 Uiso 1 1 calc R U . . .
C6_8 C 0.3374(3) 0.48543(13) 1.0235(2) 0.0366(6) Uani 1 1 d D . . . .
H6_8 H 0.377628 0.446980 1.033717 0.044 Uiso 1 1 calc R U . . .
C1_9 C 0.6842(4) 0.1836(3) 0.7262(4) 0.0490(12) Uani 0.695(7) 1 d D U P A 1
H1_9 H 0.741660 0.158188 0.782344 0.059 Uiso 0.695(7) 1 calc R U P A 1
C2_9 C 0.7156(5) 0.2153(3) 0.6543(6) 0.0603(14) Uani 0.695(7) 1 d D U P A 1
H2_9 H 0.795470 0.212283 0.661545 0.072 Uiso 0.695(7) 1 calc R U P A 1
C3_9 C 0.6331(7) 0.2514(4) 0.5717(6) 0.0674(18) Uani 0.695(7) 1 d D U P A 1
H3_9 H 0.655202 0.272691 0.521111 0.081 Uiso 0.695(7) 1 calc R U P A 1
C4_9 C 0.5173(6) 0.2564(3) 0.5628(6) 0.0599(18) Uani 0.695(7) 1 d D U P A 1
H4_9 H 0.459129 0.281041 0.505634 0.072 Uiso 0.695(7) 1 calc R U P A 1
C5_9 C 0.4871(5) 0.2256(3) 0.6371(6) 0.0571(14) Uani 0.695(7) 1 d D U P A 1
H5_9 H 0.408792 0.229694 0.633290 0.069 Uiso 0.695(7) 1 calc R U P A 1
C6_9 C 0.5717(5) 0.1885(3) 0.7172(5) 0.0539(12) Uani 0.695(7) 1 d D U P A 1
H6_9 H 0.550014 0.166014 0.767004 0.065 Uiso 0.695(7) 1 calc R U P A 1
C1_10 C 0.5469(12) 0.2544(7) 0.5349(11) 0.043(2) Uani 0.305(7) 1 d D U P A 2
H1_10 H 0.521354 0.272879 0.463501 0.052 Uiso 0.305(7) 1 calc R U P A 2
C2_10 C 0.4678(10) 0.2516(6) 0.5827(9) 0.041(2) Uani 0.305(7) 1 d D U P A 2
H2_10 H 0.385628 0.262481 0.540396 0.049 Uiso 0.305(7) 1 calc R U P A 2
C3_10 C 0.5083(12) 0.2334(8) 0.6906(11) 0.057(2) Uani 0.305(7) 1 d D U P A 2
H3_10 H 0.455841 0.232878 0.725798 0.068 Uiso 0.305(7) 1 calc R U P A 2
C4_10 C 0.6245(13) 0.2160(9) 0.7468(12) 0.075(3) Uani 0.305(7) 1 d D U P A 2
H4_10 H 0.657301 0.210673 0.825446 0.090 Uiso 0.305(7) 1 calc R U P A 2
C5_10 C 0.6977(13) 0.2055(9) 0.6935(13) 0.069(3) Uani 0.305(7) 1 d D U P A 2
H5_10 H 0.769385 0.181849 0.728055 0.083 Uiso 0.305(7) 1 calc R U P A 2
C6_10 C 0.6631(13) 0.2307(7) 0.5883(14) 0.053(2) Uani 0.305(7) 1 d D U P A 2
H6_10 H 0.716469 0.231836 0.554083 0.063 Uiso 0.305(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C01O C024 1.372(5) . ?
C01O C01R 1.383(6) . ?
C01O H01O 0.9500 . ?
C01R C01Z 1.390(5) . ?
C01R H01R 0.9500 . ?
C01Z C027 1.381(5) . ?
C01Z H01Z 0.9500 . ?
C024 C02D 1.380(5) . ?
C024 H024 0.9500 . ?
C027 C02D 1.377(6) . ?
C027 H027 0.9500 . ?
C02D H02D 0.9500 . ?
B1_1 N1_3 1.624(3) . ?
B1_1 C12_1 1.627(3) . ?
B1_1 C1_1 1.634(3) . ?
B1_1 C1_2 1.680(3) . ?
C1_1 C2_1 1.397(3) . ?
C1_1 C6_1 1.414(3) . ?
C2_1 C3_1 1.393(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.389(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.391(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.389(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.476(3) . ?
C7_1 C8_1 1.391(3) . ?
C7_1 C12_1 1.408(3) . ?
C8_1 C9_1 1.395(3) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.387(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.401(3) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.396(3) . ?
C11_1 H11_1 0.9500 . ?
C1_2 C2_2 1.691(3) . ?
C1_2 B4_2 1.721(3) . ?
C1_2 B5_2 1.724(3) . ?
C1_2 B6_2 1.729(3) . ?
C1_2 B3_2 1.738(3) . ?
C2_2 C3_2 1.517(3) . ?
C2_2 B3_2 1.712(3) . ?
C2_2 B11_2 1.713(3) . ?
C2_2 B6_2 1.713(3) . ?
C2_2 B7_2 1.715(3) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
B3_2 B4_2 1.770(4) . ?
B3_2 B10_2 1.772(4) . ?
B3_2 B11_2 1.773(4) . ?
B3_2 H3_2 1.1200 . ?
B4_2 B5_2 1.769(4) . ?
B4_2 B9_2 1.781(4) . ?
B4_2 B10_2 1.782(4) . ?
B4_2 H4_2 1.1200 . ?
B5_2 B6_2 1.767(3) . ?
B5_2 B8_2 1.770(4) . ?
B5_2 B9_2 1.773(4) . ?
B5_2 H5_2 1.1200 . ?
B6_2 B8_2 1.776(4) . ?
B6_2 B7_2 1.778(4) . ?
B6_2 H6_2 1.1200 . ?
B8_2 B7_2 1.777(4) . ?
B8_2 B9_2 1.790(4) . ?
B8_2 B12_2 1.791(4) . ?
B8_2 H8_2 1.1200 . ?
B7_2 B11_2 1.769(4) . ?
B7_2 B12_2 1.786(4) . ?
B7_2 H7_2 1.1200 . ?
B9_2 B12_2 1.777(4) . ?
B9_2 B10_2 1.785(4) . ?
B9_2 H9_2 1.1200 . ?
B12_2 B11_2 1.769(4) . ?
B12_2 B10_2 1.786(4) . ?
B12_2 H12_2 1.1200 . ?
B11_2 B10_2 1.771(4) . ?
B11_2 H11_2 1.1200 . ?
B10_2 H10_2 1.1200 . ?
N1_3 C2_3 1.347(3) . ?
N1_3 C6_3 1.348(3) . ?
C2_3 C3_3 1.381(3) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.391(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.383(4) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.376(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
B1_4 N1_6 1.630(3) . ?
B1_4 C1_4 1.636(3) . ?
B1_4 C12_4 1.643(3) . ?
B1_4 C1_5 1.680(3) . ?
C2_4 C3_4 1.391(3) . ?
C2_4 C1_4 1.401(3) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.391(4) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.395(4) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.394(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C1_4 1.406(3) . ?
C6_4 C7_4 1.476(3) . ?
C7_4 C8_4 1.397(3) . ?
C7_4 C12_4 1.408(3) . ?
C8_4 C9_4 1.391(4) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.378(4) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.401(3) . ?
C10_4 H10_4 0.9500 . ?
C11_4 C12_4 1.401(3) . ?
C11_4 H11_4 0.9500 . ?
C1_5 C2_5 1.688(3) . ?
C1_5 B7_5 1.724(3) . ?
C1_5 B6_5 1.727(3) . ?
C1_5 B11_5 1.729(3) . ?
C1_5 B3_5 1.738(3) . ?
C2_5 C3_5 1.515(3) . ?
C2_5 B5_5 1.708(3) . ?
C2_5 B3_5 1.709(3) . ?
C2_5 B4_5 1.710(3) . ?
C2_5 B6_5 1.711(3) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
B4_5 B3_5 1.767(4) . ?
B4_5 B8_5 1.768(4) . ?
B4_5 B9_5 1.769(4) . ?
B4_5 B5_5 1.771(4) . ?
B4_5 H4_5 1.1200 . ?
B5_5 B10_5 1.771(4) . ?
B5_5 B9_5 1.779(4) . ?
B5_5 B6_5 1.781(4) . ?
B5_5 H5_5 1.1200 . ?
B6_5 B11_5 1.762(4) . ?
B6_5 B10_5 1.776(4) . ?
B6_5 H6_5 1.1200 . ?
B7_5 B3_5 1.766(4) . ?
B7_5 B11_5 1.773(4) . ?
B7_5 B8_5 1.777(4) . ?
B7_5 B12_5 1.780(4) . ?
B7_5 H7_5 1.1200 . ?
B8_5 B3_5 1.771(4) . ?
B8_5 B12_5 1.786(4) . ?
B8_5 B9_5 1.790(4) . ?
B8_5 H8_5 1.1200 . ?
B9_5 B12_5 1.785(4) . ?
B9_5 B10_5 1.787(4) . ?
B9_5 H9_5 1.1200 . ?
B10_5 B11_5 1.776(4) . ?
B10_5 B12_5 1.785(4) . ?
B10_5 H10_5 1.1200 . ?
B11_5 B12_5 1.776(4) . ?
B11_5 H11_5 1.1200 . ?
B12_5 H12_5 1.1200 . ?
B3_5 H3_5 1.1200 . ?
N1_6 C2_6 1.347(3) . ?
N1_6 C6_6 1.349(3) . ?
C2_6 C3_6 1.382(4) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.385(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.380(5) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.379(4) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C6_7 1.349(6) . ?
C1_7 C2_7 1.404(6) . ?
C1_7 H1_7 0.9500 . ?
C2_7 C3_7 1.440(6) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.343(6) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.339(6) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.366(5) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C6_8 1.383(4) . ?
C1_8 C2_8 1.383(4) . ?
C1_8 H1_8 0.9500 . ?
C2_8 C3_8 1.385(4) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.381(4) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.380(4) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.393(4) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_9 C6_9 1.345(7) . ?
C1_9 C2_9 1.363(7) . ?
C1_9 H1_9 0.9500 . ?
C2_9 C3_9 1.372(8) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.385(9) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.373(9) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.379(8) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_10 C2_10 1.378(12) . ?
C1_10 C6_10 1.390(14) . ?
C1_10 H1_10 0.9500 . ?
C2_10 C3_10 1.357(13) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.350(15) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.389(16) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.385(16) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?

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
C024 C01O C01R 121.0(3) . . ?
C024 C01O H01O 119.5 . . ?
C01R C01O H01O 119.5 . . ?
C01O C01R C01Z 119.8(3) . . ?
C01O C01R H01R 120.1 . . ?
C01Z C01R H01R 120.1 . . ?
C027 C01Z C01R 119.2(4) . . ?
C027 C01Z H01Z 120.4 . . ?
C01R C01Z H01Z 120.4 . . ?
C01O C024 C02D 118.9(4) . . ?
C01O C024 H024 120.5 . . ?
C02D C024 H024 120.5 . . ?
C02D C027 C01Z 120.2(3) . . ?
C02D C027 H027 119.9 . . ?
C01Z C027 H027 119.9 . . ?
C027 C02D C024 120.9(4) . . ?
C027 C02D H02D 119.5 . . ?
C024 C02D H02D 119.5 . . ?
N1_3 B1_1 C12_1 112.34(17) . . ?
N1_3 B1_1 C1_1 109.67(17) . . ?
C12_1 B1_1 C1_1 100.44(16) . . ?
N1_3 B1_1 C1_2 104.58(16) . . ?
C12_1 B1_1 C1_2 112.19(17) . . ?
C1_1 B1_1 C1_2 117.86(17) . . ?
C2_1 C1_1 C6_1 117.00(19) . . ?
C2_1 C1_1 B1_1 134.79(19) . . ?
C6_1 C1_1 B1_1 108.21(17) . . ?
C3_1 C2_1 C1_1 121.2(2) . . ?
C3_1 C2_1 H2_1 119.4 . . ?
C1_1 C2_1 H2_1 119.4 . . ?
C4_1 C3_1 C2_1 120.4(2) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C3_1 C4_1 C5_1 119.9(2) . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 119.2(2) . . ?
C6_1 C5_1 H5_1 120.4 . . ?
C4_1 C5_1 H5_1 120.4 . . ?
C5_1 C6_1 C1_1 122.13(19) . . ?
C5_1 C6_1 C7_1 126.7(2) . . ?
C1_1 C6_1 C7_1 111.13(18) . . ?
C8_1 C7_1 C12_1 122.1(2) . . ?
C8_1 C7_1 C6_1 126.42(19) . . ?
C12_1 C7_1 C6_1 111.45(18) . . ?
C7_1 C8_1 C9_1 119.1(2) . . ?
C7_1 C8_1 H8_1 120.4 . . ?
C9_1 C8_1 H8_1 120.4 . . ?
C10_1 C9_1 C8_1 119.9(2) . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C9_1 C10_1 C11_1 120.4(2) . . ?
C9_1 C10_1 H10_1 119.8 . . ?
C11_1 C10_1 H10_1 119.8 . . ?
C12_1 C11_1 C10_1 120.9(2) . . ?
C12_1 C11_1 H11_1 119.6 . . ?
C10_1 C11_1 H11_1 119.6 . . ?
C11_1 C12_1 C7_1 117.43(19) . . ?
C11_1 C12_1 B1_1 134.03(19) . . ?
C7_1 C12_1 B1_1 108.40(18) . . ?
B1_1 C1_2 C2_2 120.56(16) . . ?
B1_1 C1_2 B4_2 120.96(17) . . ?
C2_2 C1_2 B4_2 108.61(16) . . ?
B1_1 C1_2 B5_2 122.35(17) . . ?
C2_2 C1_2 B5_2 108.43(16) . . ?
B4_2 C1_2 B5_2 61.82(14) . . ?
B1_1 C1_2 B6_2 119.57(16) . . ?
C2_2 C1_2 B6_2 60.13(13) . . ?
B4_2 C1_2 B6_2 112.00(17) . . ?
B5_2 C1_2 B6_2 61.55(14) . . ?
B1_1 C1_2 B3_2 118.18(17) . . ?
C2_2 C1_2 B3_2 59.87(13) . . ?
B4_2 C1_2 B3_2 61.56(14) . . ?
B5_2 C1_2 B3_2 111.50(16) . . ?
B6_2 C1_2 B3_2 111.04(17) . . ?
C3_2 C2_2 C1_2 119.97(18) . . ?
C3_2 C2_2 B3_2 116.84(19) . . ?
C1_2 C2_2 B3_2 61.44(13) . . ?
C3_2 C2_2 B11_2 118.52(19) . . ?
C1_2 C2_2 B11_2 111.42(16) . . ?
B3_2 C2_2 B11_2 62.38(14) . . ?
C3_2 C2_2 B6_2 119.65(19) . . ?
C1_2 C2_2 B6_2 61.02(13) . . ?
B3_2 C2_2 B6_2 113.10(17) . . ?
B11_2 C2_2 B6_2 113.32(17) . . ?
C3_2 C2_2 B7_2 119.91(19) . . ?
C1_2 C2_2 B7_2 111.48(17) . . ?
B3_2 C2_2 B7_2 113.64(17) . . ?
B11_2 C2_2 B7_2 62.15(15) . . ?
B6_2 C2_2 B7_2 62.48(15) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 B3_2 C1_2 58.69(13) . . ?
C2_2 B3_2 B4_2 105.43(17) . . ?
C1_2 B3_2 B4_2 58.73(13) . . ?
C2_2 B3_2 B10_2 105.70(18) . . ?
C1_2 B3_2 B10_2 106.47(17) . . ?
B4_2 B3_2 B10_2 60.42(14) . . ?
C2_2 B3_2 B11_2 58.84(14) . . ?
C1_2 B3_2 B11_2 106.40(17) . . ?
B4_2 B3_2 B11_2 107.94(18) . . ?
B10_2 B3_2 B11_2 59.95(15) . . ?
C2_2 B3_2 H3_2 123.8 . . ?
C1_2 B3_2 H3_2 123.1 . . ?
B4_2 B3_2 H3_2 122.2 . . ?
B10_2 B3_2 H3_2 122.3 . . ?
B11_2 B3_2 H3_2 122.0 . . ?
C1_2 B4_2 B5_2 59.20(13) . . ?
C1_2 B4_2 B3_2 59.72(13) . . ?
B5_2 B4_2 B3_2 107.92(17) . . ?
C1_2 B4_2 B9_2 106.47(18) . . ?
B5_2 B4_2 B9_2 59.92(15) . . ?
B3_2 B4_2 B9_2 107.89(19) . . ?
C1_2 B4_2 B10_2 106.80(17) . . ?
B5_2 B4_2 B10_2 108.05(18) . . ?
B3_2 B4_2 B10_2 59.85(15) . . ?
B9_2 B4_2 B10_2 60.14(15) . . ?
C1_2 B4_2 H4_2 123.0 . . ?
B5_2 B4_2 H4_2 121.7 . . ?
B3_2 B4_2 H4_2 121.6 . . ?
B9_2 B4_2 H4_2 122.1 . . ?
B10_2 B4_2 H4_2 121.9 . . ?
C1_2 B5_2 B6_2 59.34(13) . . ?
C1_2 B5_2 B4_2 58.99(13) . . ?
B6_2 B5_2 B4_2 107.92(18) . . ?
C1_2 B5_2 B8_2 106.99(18) . . ?
B6_2 B5_2 B8_2 60.30(14) . . ?
B4_2 B5_2 B8_2 108.93(18) . . ?
C1_2 B5_2 B9_2 106.65(17) . . ?
B6_2 B5_2 B9_2 108.63(18) . . ?
B4_2 B5_2 B9_2 60.35(14) . . ?
B8_2 B5_2 B9_2 60.69(15) . . ?
C1_2 B5_2 H5_2 123.3 . . ?
B6_2 B5_2 H5_2 121.5 . . ?
B4_2 B5_2 H5_2 121.5 . . ?
B8_2 B5_2 H5_2 121.3 . . ?
B9_2 B5_2 H5_2 121.5 . . ?
C2_2 B6_2 C1_2 58.84(13) . . ?
C2_2 B6_2 B5_2 105.50(17) . . ?
C1_2 B6_2 B5_2 59.11(13) . . ?
C2_2 B6_2 B8_2 105.45(17) . . ?
C1_2 B6_2 B8_2 106.51(17) . . ?
B5_2 B6_2 B8_2 59.94(14) . . ?
C2_2 B6_2 B7_2 58.80(14) . . ?
C1_2 B6_2 B7_2 106.78(17) . . ?
B5_2 B6_2 B7_2 107.80(18) . . ?
B8_2 B6_2 B7_2 59.99(15) . . ?
C2_2 B6_2 H6_2 123.8 . . ?
C1_2 B6_2 H6_2 122.7 . . ?
B5_2 B6_2 H6_2 122.3 . . ?
B8_2 B6_2 H6_2 122.5 . . ?
B7_2 B6_2 H6_2 121.9 . . ?
B5_2 B8_2 B6_2 59.76(14) . . ?
B5_2 B8_2 B7_2 107.72(18) . . ?
B6_2 B8_2 B7_2 60.05(15) . . ?
B5_2 B8_2 B9_2 59.74(14) . . ?
B6_2 B8_2 B9_2 107.45(18) . . ?
B7_2 B8_2 B9_2 107.54(19) . . ?
B5_2 B8_2 B12_2 107.36(18) . . ?
B6_2 B8_2 B12_2 107.80(18) . . ?
B7_2 B8_2 B12_2 60.06(15) . . ?
B9_2 B8_2 B12_2 59.49(15) . . ?
B5_2 B8_2 H8_2 122.1 . . ?
B6_2 B8_2 H8_2 121.9 . . ?
B7_2 B8_2 H8_2 121.7 . . ?
B9_2 B8_2 H8_2 122.2 . . ?
B12_2 B8_2 H8_2 122.0 . . ?
C2_2 B7_2 B11_2 58.86(14) . . ?
C2_2 B7_2 B8_2 105.36(18) . . ?
B11_2 B7_2 B8_2 108.01(18) . . ?
C2_2 B7_2 B6_2 58.72(14) . . ?
B11_2 B7_2 B6_2 107.59(18) . . ?
B8_2 B7_2 B6_2 59.96(15) . . ?
C2_2 B7_2 B12_2 105.19(18) . . ?
B11_2 B7_2 B12_2 59.69(15) . . ?
B8_2 B7_2 B12_2 60.37(15) . . ?
B6_2 B7_2 B12_2 107.97(18) . . ?
C2_2 B7_2 H7_2 124.3 . . ?
B11_2 B7_2 H7_2 121.8 . . ?
B8_2 B7_2 H7_2 122.0 . . ?
B6_2 B7_2 H7_2 121.7 . . ?
B12_2 B7_2 H7_2 122.2 . . ?
B5_2 B9_2 B12_2 107.88(18) . . ?
B5_2 B9_2 B4_2 59.73(14) . . ?
B12_2 B9_2 B4_2 108.04(19) . . ?
B5_2 B9_2 B10_2 107.78(17) . . ?
B12_2 B9_2 B10_2 60.18(15) . . ?
B4_2 B9_2 B10_2 59.98(15) . . ?
B5_2 B9_2 B8_2 59.58(14) . . ?
B12_2 B9_2 B8_2 60.30(15) . . ?
B4_2 B9_2 B8_2 107.55(18) . . ?
B10_2 B9_2 B8_2 108.20(19) . . ?
B5_2 B9_2 H9_2 122.1 . . ?
B12_2 B9_2 H9_2 121.5 . . ?
B4_2 B9_2 H9_2 121.9 . . ?
B10_2 B9_2 H9_2 121.6 . . ?
B8_2 B9_2 H9_2 121.8 . . ?
B11_2 B12_2 B9_2 107.68(19) . . ?
B11_2 B12_2 B10_2 59.77(15) . . ?
B9_2 B12_2 B10_2 60.14(16) . . ?
B11_2 B12_2 B7_2 59.68(15) . . ?
B9_2 B12_2 B7_2 107.71(18) . . ?
B10_2 B12_2 B7_2 107.63(18) . . ?
B11_2 B12_2 B8_2 107.35(18) . . ?
B9_2 B12_2 B8_2 60.20(15) . . ?
B10_2 B12_2 B8_2 108.10(18) . . ?
B7_2 B12_2 B8_2 59.56(15) . . ?
B11_2 B12_2 H12_2 122.2 . . ?
B9_2 B12_2 H12_2 121.7 . . ?
B10_2 B12_2 H12_2 121.7 . . ?
B7_2 B12_2 H12_2 122.1 . . ?
B8_2 B12_2 H12_2 121.9 . . ?
C2_2 B11_2 B7_2 58.99(14) . . ?
C2_2 B11_2 B12_2 106.01(18) . . ?
B7_2 B11_2 B12_2 60.63(15) . . ?
C2_2 B11_2 B10_2 105.69(18) . . ?
B7_2 B11_2 B10_2 109.02(19) . . ?
B12_2 B11_2 B10_2 60.57(16) . . ?
C2_2 B11_2 B3_2 58.78(13) . . ?
B7_2 B11_2 B3_2 108.11(18) . . ?
B12_2 B11_2 B3_2 108.45(18) . . ?
B10_2 B11_2 B3_2 59.99(15) . . ?
C2_2 B11_2 H11_2 124.1 . . ?
B7_2 B11_2 H11_2 121.1 . . ?
B12_2 B11_2 H11_2 121.6 . . ?
B10_2 B11_2 H11_2 121.7 . . ?
B3_2 B11_2 H11_2 121.6 . . ?
B11_2 B10_2 B3_2 60.06(14) . . ?
B11_2 B10_2 B4_2 107.48(17) . . ?
B3_2 B10_2 B4_2 59.73(14) . . ?
B11_2 B10_2 B9_2 107.23(18) . . ?
B3_2 B10_2 B9_2 107.59(17) . . ?
B4_2 B10_2 B9_2 59.88(15) . . ?
B11_2 B10_2 B12_2 59.66(15) . . ?
B3_2 B10_2 B12_2 107.78(18) . . ?
B4_2 B10_2 B12_2 107.56(18) . . ?
B9_2 B10_2 B12_2 59.68(15) . . ?
B11_2 B10_2 H10_2 122.1 . . ?
B3_2 B10_2 H10_2 121.8 . . ?
B4_2 B10_2 H10_2 122.0 . . ?
B9_2 B10_2 H10_2 122.1 . . ?
B12_2 B10_2 H10_2 122.0 . . ?
C2_3 N1_3 C6_3 118.63(19) . . ?
C2_3 N1_3 B1_1 121.18(18) . . ?
C6_3 N1_3 B1_1 120.05(18) . . ?
N1_3 C2_3 C3_3 121.7(2) . . ?
N1_3 C2_3 H2_3 119.2 . . ?
C3_3 C2_3 H2_3 119.2 . . ?
C2_3 C3_3 C4_3 119.7(2) . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C5_3 C4_3 C3_3 118.1(2) . . ?
C5_3 C4_3 H4_3 120.9 . . ?
C3_3 C4_3 H4_3 120.9 . . ?
C6_3 C5_3 C4_3 119.5(2) . . ?
C6_3 C5_3 H5_3 120.2 . . ?
C4_3 C5_3 H5_3 120.2 . . ?
N1_3 C6_3 C5_3 122.3(2) . . ?
N1_3 C6_3 H6_3 118.9 . . ?
C5_3 C6_3 H6_3 118.9 . . ?
N1_6 B1_4 C1_4 110.15(17) . . ?
N1_6 B1_4 C12_4 109.62(17) . . ?
C1_4 B1_4 C12_4 99.32(17) . . ?
N1_6 B1_4 C1_5 104.73(17) . . ?
C1_4 B1_4 C1_5 114.72(17) . . ?
C12_4 B1_4 C1_5 118.26(17) . . ?
C3_4 C2_4 C1_4 121.1(2) . . ?
C3_4 C2_4 H2_4 119.5 . . ?
C1_4 C2_4 H2_4 119.5 . . ?
C4_4 C3_4 C2_4 120.6(2) . . ?
C4_4 C3_4 H3_4 119.7 . . ?
C2_4 C3_4 H3_4 119.7 . . ?
C3_4 C4_4 C5_4 119.6(2) . . ?
C3_4 C4_4 H4_4 120.2 . . ?
C5_4 C4_4 H4_4 120.2 . . ?
C6_4 C5_4 C4_4 119.3(2) . . ?
C6_4 C5_4 H5_4 120.3 . . ?
C4_4 C5_4 H5_4 120.3 . . ?
C5_4 C6_4 C1_4 122.0(2) . . ?
C5_4 C6_4 C7_4 126.9(2) . . ?
C1_4 C6_4 C7_4 111.12(19) . . ?
C8_4 C7_4 C12_4 122.3(2) . . ?
C8_4 C7_4 C6_4 126.1(2) . . ?
C12_4 C7_4 C6_4 111.52(19) . . ?
C9_4 C8_4 C7_4 119.1(2) . . ?
C9_4 C8_4 H8_4 120.5 . . ?
C7_4 C8_4 H8_4 120.5 . . ?
C10_4 C9_4 C8_4 120.0(2) . . ?
C10_4 C9_4 H9_4 120.0 . . ?
C8_4 C9_4 H9_4 120.0 . . ?
C9_4 C10_4 C11_4 120.7(2) . . ?
C9_4 C10_4 H10_4 119.6 . . ?
C11_4 C10_4 H10_4 119.6 . . ?
C12_4 C11_4 C10_4 121.0(2) . . ?
C12_4 C11_4 H11_4 119.5 . . ?
C10_4 C11_4 H11_4 119.5 . . ?
C11_4 C12_4 C7_4 116.9(2) . . ?
C11_4 C12_4 B1_4 134.4(2) . . ?
C7_4 C12_4 B1_4 108.71(18) . . ?
C2_4 C1_4 C6_4 117.3(2) . . ?
C2_4 C1_4 B1_4 133.4(2) . . ?
C6_4 C1_4 B1_4 109.26(18) . . ?
B1_4 C1_5 C2_5 120.42(16) . . ?
B1_4 C1_5 B7_5 121.76(17) . . ?
C2_5 C1_5 B7_5 108.10(16) . . ?
B1_4 C1_5 B6_5 119.33(17) . . ?
C2_5 C1_5 B6_5 60.11(13) . . ?
B7_5 C1_5 B6_5 111.57(17) . . ?
B1_4 C1_5 B11_5 122.59(17) . . ?
C2_5 C1_5 B11_5 108.10(16) . . ?
B7_5 C1_5 B11_5 61.77(15) . . ?
B6_5 C1_5 B11_5 61.29(14) . . ?
B1_4 C1_5 B3_5 118.42(17) . . ?
C2_5 C1_5 B3_5 59.82(13) . . ?
B7_5 C1_5 B3_5 61.31(14) . . ?
B6_5 C1_5 B3_5 110.94(16) . . ?
B11_5 C1_5 B3_5 111.32(17) . . ?
C3_5 C2_5 C1_5 119.44(17) . . ?
C3_5 C2_5 B5_5 119.94(18) . . ?
C1_5 C2_5 B5_5 111.98(17) . . ?
C3_5 C2_5 B3_5 116.59(18) . . ?
C1_5 C2_5 B3_5 61.55(13) . . ?
B5_5 C2_5 B3_5 113.82(17) . . ?
C3_5 C2_5 B4_5 118.41(18) . . ?
C1_5 C2_5 B4_5 111.72(16) . . ?
B5_5 C2_5 B4_5 62.42(14) . . ?
B3_5 C2_5 B4_5 62.25(14) . . ?
C3_5 C2_5 B6_5 119.56(18) . . ?
C1_5 C2_5 B6_5 61.07(13) . . ?
B5_5 C2_5 B6_5 62.79(14) . . ?
B3_5 C2_5 B6_5 113.19(17) . . ?
B4_5 C2_5 B6_5 113.80(17) . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_5 B4_5 B3_5 58.85(13) . . ?
C2_5 B4_5 B8_5 105.66(17) . . ?
B3_5 B4_5 B8_5 60.13(14) . . ?
C2_5 B4_5 B9_5 105.75(17) . . ?
B3_5 B4_5 B9_5 108.79(18) . . ?
B8_5 B4_5 B9_5 60.82(15) . . ?
C2_5 B4_5 B5_5 58.73(13) . . ?
B3_5 B4_5 B5_5 108.01(17) . . ?
B8_5 B4_5 B5_5 108.86(19) . . ?
B9_5 B4_5 B5_5 60.36(15) . . ?
C2_5 B4_5 H4_5 124.3 . . ?
B3_5 B4_5 H4_5 121.4 . . ?
B8_5 B4_5 H4_5 121.6 . . ?
B9_5 B4_5 H4_5 121.6 . . ?
B5_5 B4_5 H4_5 121.4 . . ?
C2_5 B5_5 B10_5 105.37(17) . . ?
C2_5 B5_5 B4_5 58.85(13) . . ?
B10_5 B5_5 B4_5 107.98(18) . . ?
C2_5 B5_5 B9_5 105.37(17) . . ?
B10_5 B5_5 B9_5 60.46(15) . . ?
B4_5 B5_5 B9_5 59.75(15) . . ?
C2_5 B5_5 B6_5 58.68(13) . . ?
B10_5 B5_5 B6_5 60.02(14) . . ?
B4_5 B5_5 B6_5 107.56(17) . . ?
B9_5 B5_5 B6_5 108.21(18) . . ?
C2_5 B5_5 H5_5 124.3 . . ?
B10_5 B5_5 H5_5 122.0 . . ?
B4_5 B5_5 H5_5 121.8 . . ?
B9_5 B5_5 H5_5 122.0 . . ?
B6_5 B5_5 H5_5 121.7 . . ?
C2_5 B6_5 C1_5 58.82(13) . . ?
C2_5 B6_5 B11_5 105.61(17) . . ?
C1_5 B6_5 B11_5 59.40(14) . . ?
C2_5 B6_5 B10_5 105.00(17) . . ?
C1_5 B6_5 B10_5 106.83(18) . . ?
B11_5 B6_5 B10_5 60.27(15) . . ?
C2_5 B6_5 B5_5 58.53(13) . . ?
C1_5 B6_5 B5_5 106.73(17) . . ?
B11_5 B6_5 B5_5 107.96(17) . . ?
B10_5 B6_5 B5_5 59.70(14) . . ?
C2_5 B6_5 H6_5 124.1 . . ?
C1_5 B6_5 H6_5 122.5 . . ?
B11_5 B6_5 H6_5 122.0 . . ?
B10_5 B6_5 H6_5 122.6 . . ?
B5_5 B6_5 H6_5 122.0 . . ?
C1_5 B7_5 B3_5 59.73(13) . . ?
C1_5 B7_5 B11_5 59.23(14) . . ?
B3_5 B7_5 B11_5 108.02(18) . . ?
C1_5 B7_5 B8_5 107.05(17) . . ?
B3_5 B7_5 B8_5 59.99(15) . . ?
B11_5 B7_5 B8_5 108.31(18) . . ?
C1_5 B7_5 B12_5 106.62(18) . . ?
B3_5 B7_5 B12_5 108.06(18) . . ?
B11_5 B7_5 B12_5 59.99(15) . . ?
B8_5 B7_5 B12_5 60.26(15) . . ?
C1_5 B7_5 H7_5 122.9 . . ?
B3_5 B7_5 H7_5 121.6 . . ?
B11_5 B7_5 H7_5 121.7 . . ?
B8_5 B7_5 H7_5 121.7 . . ?
B12_5 B7_5 H7_5 122.0 . . ?
B4_5 B8_5 B3_5 59.92(14) . . ?
B4_5 B8_5 B7_5 107.44(17) . . ?
B3_5 B8_5 B7_5 59.69(14) . . ?
B4_5 B8_5 B12_5 107.34(19) . . ?
B3_5 B8_5 B12_5 107.59(18) . . ?
B7_5 B8_5 B12_5 59.97(15) . . ?
B4_5 B8_5 B9_5 59.61(14) . . ?
B3_5 B8_5 B9_5 107.66(18) . . ?
B7_5 B8_5 B9_5 107.77(19) . . ?
B12_5 B8_5 B9_5 59.90(15) . . ?
B4_5 B8_5 H8_5 122.2 . . ?
B3_5 B8_5 H8_5 121.9 . . ?
B7_5 B8_5 H8_5 121.9 . . ?
B12_5 B8_5 H8_5 122.0 . . ?
B9_5 B8_5 H8_5 121.9 . . ?
B4_5 B9_5 B5_5 59.90(14) . . ?
B4_5 B9_5 B12_5 107.34(18) . . ?
B5_5 B9_5 B12_5 107.42(18) . . ?
B4_5 B9_5 B10_5 107.35(17) . . ?
B5_5 B9_5 B10_5 59.52(14) . . ?
B12_5 B9_5 B10_5 59.97(15) . . ?
B4_5 B9_5 B8_5 59.57(15) . . ?
B5_5 B9_5 B8_5 107.51(18) . . ?
B12_5 B9_5 B8_5 59.93(16) . . ?
B10_5 B9_5 B8_5 107.73(18) . . ?
B4_5 B9_5 H9_5 122.2 . . ?
B5_5 B9_5 H9_5 122.1 . . ?
B12_5 B9_5 H9_5 122.0 . . ?
B10_5 B9_5 H9_5 122.0 . . ?
B8_5 B9_5 H9_5 121.9 . . ?
B5_5 B10_5 B11_5 107.77(17) . . ?
B5_5 B10_5 B6_5 60.28(14) . . ?
B11_5 B10_5 B6_5 59.45(14) . . ?
B5_5 B10_5 B12_5 107.79(19) . . ?
B11_5 B10_5 B12_5 59.83(15) . . ?
B6_5 B10_5 B12_5 107.40(18) . . ?
B5_5 B10_5 B9_5 60.02(14) . . ?
B11_5 B10_5 B9_5 107.86(19) . . ?
B6_5 B10_5 B9_5 108.07(18) . . ?
B12_5 B10_5 B9_5 59.95(15) . . ?
B5_5 B10_5 H10_5 121.7 . . ?
B11_5 B10_5 H10_5 122.0 . . ?
B6_5 B10_5 H10_5 121.9 . . ?
B12_5 B10_5 H10_5 122.0 . . ?
B9_5 B10_5 H10_5 121.6 . . ?
C1_5 B11_5 B6_5 59.30(13) . . ?
C1_5 B11_5 B7_5 58.99(14) . . ?
B6_5 B11_5 B7_5 107.71(18) . . ?
C1_5 B11_5 B12_5 106.61(18) . . ?
B6_5 B11_5 B12_5 108.45(18) . . ?
B7_5 B11_5 B12_5 60.22(15) . . ?
C1_5 B11_5 B10_5 106.75(17) . . ?
B6_5 B11_5 B10_5 60.28(14) . . ?
B7_5 B11_5 B10_5 108.32(18) . . ?
B12_5 B11_5 B10_5 60.34(15) . . ?
C1_5 B11_5 H11_5 123.3 . . ?
B6_5 B11_5 H11_5 121.6 . . ?
B7_5 B11_5 H11_5 121.8 . . ?
B12_5 B11_5 H11_5 121.7 . . ?
B10_5 B11_5 H11_5 121.6 . . ?
B11_5 B12_5 B7_5 59.79(14) . . ?
B11_5 B12_5 B9_5 107.96(18) . . ?
B7_5 B12_5 B9_5 107.84(18) . . ?
B11_5 B12_5 B10_5 59.83(15) . . ?
B7_5 B12_5 B10_5 107.58(17) . . ?
B9_5 B12_5 B10_5 60.08(15) . . ?
B11_5 B12_5 B8_5 107.77(18) . . ?
B7_5 B12_5 B8_5 59.77(15) . . ?
B9_5 B12_5 B8_5 60.18(15) . . ?
B10_5 B12_5 B8_5 108.02(18) . . ?
B11_5 B12_5 H12_5 121.9 . . ?
B7_5 B12_5 H12_5 122.0 . . ?
B9_5 B12_5 H12_5 121.6 . . ?
B10_5 B12_5 H12_5 121.8 . . ?
B8_5 B12_5 H12_5 121.7 . . ?
C2_5 B3_5 C1_5 58.64(12) . . ?
C2_5 B3_5 B7_5 105.32(17) . . ?
C1_5 B3_5 B7_5 58.95(13) . . ?
C2_5 B3_5 B4_5 58.90(13) . . ?
C1_5 B3_5 B4_5 106.71(17) . . ?
B7_5 B3_5 B4_5 107.96(18) . . ?
C2_5 B3_5 B8_5 105.56(18) . . ?
C1_5 B3_5 B8_5 106.69(18) . . ?
B7_5 B3_5 B8_5 60.32(15) . . ?
B4_5 B3_5 B8_5 59.95(14) . . ?
C2_5 B3_5 H3_5 123.9 . . ?
C1_5 B3_5 H3_5 122.8 . . ?
B7_5 B3_5 H3_5 122.3 . . ?
B4_5 B3_5 H3_5 121.8 . . ?
B8_5 B3_5 H3_5 122.3 . . ?
C2_6 N1_6 C6_6 118.3(2) . . ?
C2_6 N1_6 B1_4 121.02(19) . . ?
C6_6 N1_6 B1_4 120.6(2) . . ?
N1_6 C2_6 C3_6 122.1(2) . . ?
N1_6 C2_6 H2_6 118.9 . . ?
C3_6 C2_6 H2_6 118.9 . . ?
C2_6 C3_6 C4_6 119.3(3) . . ?
C2_6 C3_6 H3_6 120.3 . . ?
C4_6 C3_6 H3_6 120.3 . . ?
C5_6 C4_6 C3_6 118.5(2) . . ?
C5_6 C4_6 H4_6 120.7 . . ?
C3_6 C4_6 H4_6 120.7 . . ?
C6_6 C5_6 C4_6 119.6(3) . . ?
C6_6 C5_6 H5_6 120.2 . . ?
C4_6 C5_6 H5_6 120.2 . . ?
N1_6 C6_6 C5_6 122.1(3) . . ?
N1_6 C6_6 H6_6 118.9 . . ?
C5_6 C6_6 H6_6 118.9 . . ?
C6_7 C1_7 C2_7 116.3(4) . . ?
C6_7 C1_7 H1_7 121.9 . . ?
C2_7 C1_7 H1_7 121.9 . . ?
C1_7 C2_7 C3_7 119.2(4) . . ?
C1_7 C2_7 H2_7 120.4 . . ?
C3_7 C2_7 H2_7 120.4 . . ?
C4_7 C3_7 C2_7 118.8(4) . . ?
C4_7 C3_7 H3_7 120.6 . . ?
C2_7 C3_7 H3_7 120.6 . . ?
C5_7 C4_7 C3_7 122.5(4) . . ?
C5_7 C4_7 H4_7 118.8 . . ?
C3_7 C4_7 H4_7 118.8 . . ?
C4_7 C5_7 C6_7 118.1(4) . . ?
C4_7 C5_7 H5_7 120.9 . . ?
C6_7 C5_7 H5_7 120.9 . . ?
C1_7 C6_7 C5_7 125.1(4) . . ?
C1_7 C6_7 H6_7 117.5 . . ?
C5_7 C6_7 H6_7 117.5 . . ?
C6_8 C1_8 C2_8 120.2(2) . . ?
C6_8 C1_8 H1_8 119.9 . . ?
C2_8 C1_8 H1_8 119.9 . . ?
C1_8 C2_8 C3_8 119.7(3) . . ?
C1_8 C2_8 H2_8 120.1 . . ?
C3_8 C2_8 H2_8 120.1 . . ?
C4_8 C3_8 C2_8 120.3(2) . . ?
C4_8 C3_8 H3_8 119.9 . . ?
C2_8 C3_8 H3_8 119.9 . . ?
C5_8 C4_8 C3_8 120.1(2) . . ?
C5_8 C4_8 H4_8 120.0 . . ?
C3_8 C4_8 H4_8 120.0 . . ?
C4_8 C5_8 C6_8 119.9(2) . . ?
C4_8 C5_8 H5_8 120.1 . . ?
C6_8 C5_8 H5_8 120.1 . . ?
C1_8 C6_8 C5_8 119.8(3) . . ?
C1_8 C6_8 H6_8 120.1 . . ?
C5_8 C6_8 H6_8 120.1 . . ?
C6_9 C1_9 C2_9 119.7(5) . . ?
C6_9 C1_9 H1_9 120.2 . . ?
C2_9 C1_9 H1_9 120.2 . . ?
C1_9 C2_9 C3_9 120.8(6) . . ?
C1_9 C2_9 H2_9 119.6 . . ?
C3_9 C2_9 H2_9 119.6 . . ?
C2_9 C3_9 C4_9 119.4(6) . . ?
C2_9 C3_9 H3_9 120.3 . . ?
C4_9 C3_9 H3_9 120.3 . . ?
C5_9 C4_9 C3_9 119.5(5) . . ?
C5_9 C4_9 H4_9 120.3 . . ?
C3_9 C4_9 H4_9 120.3 . . ?
C4_9 C5_9 C6_9 119.4(5) . . ?
C4_9 C5_9 H5_9 120.3 . . ?
C6_9 C5_9 H5_9 120.3 . . ?
C1_9 C6_9 C5_9 121.2(5) . . ?
C1_9 C6_9 H6_9 119.4 . . ?
C5_9 C6_9 H6_9 119.4 . . ?
C2_10 C1_10 C6_10 121.9(13) . . ?
C2_10 C1_10 H1_10 119.1 . . ?
C6_10 C1_10 H1_10 119.1 . . ?
C3_10 C2_10 C1_10 119.5(12) . . ?
C3_10 C2_10 H2_10 120.2 . . ?
C1_10 C2_10 H2_10 120.2 . . ?
C4_10 C3_10 C2_10 118.7(12) . . ?
C4_10 C3_10 H3_10 120.7 . . ?
C2_10 C3_10 H3_10 120.7 . . ?
C3_10 C4_10 C5_10 122.2(12) . . ?
C3_10 C4_10 H4_10 118.9 . . ?
C5_10 C4_10 H4_10 118.9 . . ?
C6_10 C5_10 C4_10 118.0(12) . . ?
C6_10 C5_10 H5_10 121.0 . . ?
C4_10 C5_10 H5_10 121.0 . . ?
C5_10 C6_10 C1_10 117.2(12) . . ?
C5_10 C6_10 H6_10 121.4 . . ?
C1_10 C6_10 H6_10 121.4 . . ?

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
C024 C01O C01R C01Z -0.5(5) . . . . ?
C01O C01R C01Z C027 0.8(5) . . . . ?
C01R C01O C024 C02D 0.5(6) . . . . ?
C01R C01Z C027 C02D -1.1(7) . . . . ?
C01Z C027 C02D C024 1.2(8) . . . . ?
C01O C024 C02D C027 -0.9(8) . . . . ?
N1_3 B1_1 C1_1 C2_1 60.8(3) . . . . ?
C12_1 B1_1 C1_1 C2_1 179.2(2) . . . . ?
C1_2 B1_1 C1_1 C2_1 -58.6(3) . . . . ?
N1_3 B1_1 C1_1 C6_1 -118.40(18) . . . . ?
C12_1 B1_1 C1_1 C6_1 0.0(2) . . . . ?
C1_2 B1_1 C1_1 C6_1 122.17(19) . . . . ?
C6_1 C1_1 C2_1 C3_1 2.5(3) . . . . ?
B1_1 C1_1 C2_1 C3_1 -176.7(2) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.2(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.9(3) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.5(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.9(3) . . . . ?
C4_1 C5_1 C6_1 C7_1 -179.0(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 -2.9(3) . . . . ?
B1_1 C1_1 C6_1 C5_1 176.49(19) . . . . ?
C2_1 C1_1 C6_1 C7_1 177.04(19) . . . . ?
B1_1 C1_1 C6_1 C7_1 -3.6(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 7.0(4) . . . . ?
C1_1 C6_1 C7_1 C8_1 -172.9(2) . . . . ?
C5_1 C6_1 C7_1 C12_1 -173.7(2) . . . . ?
C1_1 C6_1 C7_1 C12_1 6.4(2) . . . . ?
C12_1 C7_1 C8_1 C9_1 3.0(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 -177.8(2) . . . . ?
C7_1 C8_1 C9_1 C10_1 -0.3(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 -2.2(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 2.2(3) . . . . ?
C10_1 C11_1 C12_1 C7_1 0.4(3) . . . . ?
C10_1 C11_1 C12_1 B1_1 -174.6(2) . . . . ?
C8_1 C7_1 C12_1 C11_1 -3.0(3) . . . . ?
C6_1 C7_1 C12_1 C11_1 177.65(18) . . . . ?
C8_1 C7_1 C12_1 B1_1 173.2(2) . . . . ?
C6_1 C7_1 C12_1 B1_1 -6.1(2) . . . . ?
N1_3 B1_1 C12_1 C11_1 -64.5(3) . . . . ?
C1_1 B1_1 C12_1 C11_1 179.0(2) . . . . ?
C1_2 B1_1 C12_1 C11_1 53.0(3) . . . . ?
N1_3 B1_1 C12_1 C7_1 120.11(19) . . . . ?
C1_1 B1_1 C12_1 C7_1 3.6(2) . . . . ?
C1_2 B1_1 C12_1 C7_1 -122.41(19) . . . . ?
N1_3 B1_1 C1_2 C2_2 -155.06(17) . . . . ?
C12_1 B1_1 C1_2 C2_2 82.9(2) . . . . ?
C1_1 B1_1 C1_2 C2_2 -33.0(3) . . . . ?
N1_3 B1_1 C1_2 B4_2 63.1(2) . . . . ?
C12_1 B1_1 C1_2 B4_2 -58.9(2) . . . . ?
C1_1 B1_1 C1_2 B4_2 -174.84(18) . . . . ?
N1_3 B1_1 C1_2 B5_2 -11.1(2) . . . . ?
C12_1 B1_1 C1_2 B5_2 -133.14(19) . . . . ?
C1_1 B1_1 C1_2 B5_2 110.9(2) . . . . ?
N1_3 B1_1 C1_2 B6_2 -84.3(2) . . . . ?
C12_1 B1_1 C1_2 B6_2 153.65(18) . . . . ?
C1_1 B1_1 C1_2 B6_2 37.7(3) . . . . ?
N1_3 B1_1 C1_2 B3_2 135.12(17) . . . . ?
C12_1 B1_1 C1_2 B3_2 13.1(2) . . . . ?
C1_1 B1_1 C1_2 B3_2 -102.8(2) . . . . ?
B1_1 C1_2 C2_2 C3_2 -0.7(3) . . . . ?
B4_2 C1_2 C2_2 C3_2 145.3(2) . . . . ?
B5_2 C1_2 C2_2 C3_2 -149.1(2) . . . . ?
B6_2 C1_2 C2_2 C3_2 -109.5(2) . . . . ?
B3_2 C1_2 C2_2 C3_2 106.2(2) . . . . ?
B1_1 C1_2 C2_2 B3_2 -106.9(2) . . . . ?
B4_2 C1_2 C2_2 B3_2 39.07(16) . . . . ?
B5_2 C1_2 C2_2 B3_2 104.67(18) . . . . ?
B6_2 C1_2 C2_2 B3_2 144.28(17) . . . . ?
B1_1 C1_2 C2_2 B11_2 -145.63(18) . . . . ?
B4_2 C1_2 C2_2 B11_2 0.4(2) . . . . ?
B5_2 C1_2 C2_2 B11_2 66.0(2) . . . . ?
B6_2 C1_2 C2_2 B11_2 105.60(19) . . . . ?
B3_2 C1_2 C2_2 B11_2 -38.69(17) . . . . ?
B1_1 C1_2 C2_2 B6_2 108.8(2) . . . . ?
B4_2 C1_2 C2_2 B6_2 -105.22(18) . . . . ?
B5_2 C1_2 C2_2 B6_2 -39.62(16) . . . . ?
B3_2 C1_2 C2_2 B6_2 -144.28(17) . . . . ?
B1_1 C1_2 C2_2 B7_2 147.02(18) . . . . ?
B4_2 C1_2 C2_2 B7_2 -67.0(2) . . . . ?
B5_2 C1_2 C2_2 B7_2 -1.4(2) . . . . ?
B6_2 C1_2 C2_2 B7_2 38.24(17) . . . . ?
B3_2 C1_2 C2_2 B7_2 -106.04(19) . . . . ?
C3_2 C2_2 B3_2 C1_2 -111.2(2) . . . . ?
B11_2 C2_2 B3_2 C1_2 138.95(18) . . . . ?
B6_2 C2_2 B3_2 C1_2 33.72(16) . . . . ?
B7_2 C2_2 B3_2 C1_2 102.52(19) . . . . ?
C3_2 C2_2 B3_2 B4_2 -148.26(19) . . . . ?
C1_2 C2_2 B3_2 B4_2 -37.03(15) . . . . ?
B11_2 C2_2 B3_2 B4_2 101.92(19) . . . . ?
B6_2 C2_2 B3_2 B4_2 -3.3(2) . . . . ?
B7_2 C2_2 B3_2 B4_2 65.5(2) . . . . ?
C3_2 C2_2 B3_2 B10_2 148.76(19) . . . . ?
C1_2 C2_2 B3_2 B10_2 -100.01(18) . . . . ?
B11_2 C2_2 B3_2 B10_2 38.94(17) . . . . ?
B6_2 C2_2 B3_2 B10_2 -66.3(2) . . . . ?
B7_2 C2_2 B3_2 B10_2 2.5(2) . . . . ?
C3_2 C2_2 B3_2 B11_2 109.8(2) . . . . ?
C1_2 C2_2 B3_2 B11_2 -138.95(18) . . . . ?
B6_2 C2_2 B3_2 B11_2 -105.23(19) . . . . ?
B7_2 C2_2 B3_2 B11_2 -36.43(18) . . . . ?
B1_1 C1_2 B3_2 C2_2 110.85(19) . . . . ?
B4_2 C1_2 B3_2 C2_2 -137.21(18) . . . . ?
B5_2 C1_2 B3_2 C2_2 -99.45(18) . . . . ?
B6_2 C1_2 B3_2 C2_2 -32.85(16) . . . . ?
B1_1 C1_2 B3_2 B4_2 -111.9(2) . . . . ?
C2_2 C1_2 B3_2 B4_2 137.21(18) . . . . ?
B5_2 C1_2 B3_2 B4_2 37.76(17) . . . . ?
B6_2 C1_2 B3_2 B4_2 104.37(18) . . . . ?
B1_1 C1_2 B3_2 B10_2 -150.50(18) . . . . ?
C2_2 C1_2 B3_2 B10_2 98.64(18) . . . . ?
B4_2 C1_2 B3_2 B10_2 -38.57(17) . . . . ?
B5_2 C1_2 B3_2 B10_2 -0.8(2) . . . . ?
B6_2 C1_2 B3_2 B10_2 65.8(2) . . . . ?
B1_1 C1_2 B3_2 B11_2 146.71(18) . . . . ?
C2_2 C1_2 B3_2 B11_2 35.86(16) . . . . ?
B4_2 C1_2 B3_2 B11_2 -101.35(19) . . . . ?
B5_2 C1_2 B3_2 B11_2 -63.6(2) . . . . ?
B6_2 C1_2 B3_2 B11_2 3.0(2) . . . . ?
B1_1 C1_2 B4_2 B5_2 -112.7(2) . . . . ?
C2_2 C1_2 B4_2 B5_2 101.42(18) . . . . ?
B6_2 C1_2 B4_2 B5_2 36.93(17) . . . . ?
B3_2 C1_2 B4_2 B5_2 139.73(18) . . . . ?
B1_1 C1_2 B4_2 B3_2 107.5(2) . . . . ?
C2_2 C1_2 B4_2 B3_2 -38.31(16) . . . . ?
B5_2 C1_2 B4_2 B3_2 -139.73(18) . . . . ?
B6_2 C1_2 B4_2 B3_2 -102.80(19) . . . . ?
B1_1 C1_2 B4_2 B9_2 -151.03(18) . . . . ?
C2_2 C1_2 B4_2 B9_2 63.1(2) . . . . ?
B5_2 C1_2 B4_2 B9_2 -38.29(17) . . . . ?
B6_2 C1_2 B4_2 B9_2 -1.4(2) . . . . ?
B3_2 C1_2 B4_2 B9_2 101.4(2) . . . . ?
B1_1 C1_2 B4_2 B10_2 145.92(19) . . . . ?
C2_2 C1_2 B4_2 B10_2 0.1(2) . . . . ?
B5_2 C1_2 B4_2 B10_2 -101.3(2) . . . . ?
B6_2 C1_2 B4_2 B10_2 -64.4(2) . . . . ?
B3_2 C1_2 B4_2 B10_2 38.38(17) . . . . ?
C2_2 B3_2 B4_2 C1_2 37.02(15) . . . . ?
B10_2 B3_2 B4_2 C1_2 136.57(18) . . . . ?
B11_2 B3_2 B4_2 C1_2 98.66(18) . . . . ?
C2_2 B3_2 B4_2 B5_2 1.3(2) . . . . ?
C1_2 B3_2 B4_2 B5_2 -35.70(16) . . . . ?
B10_2 B3_2 B4_2 B5_2 100.88(19) . . . . ?
B11_2 B3_2 B4_2 B5_2 63.0(2) . . . . ?
C2_2 B3_2 B4_2 B9_2 -62.0(2) . . . . ?
C1_2 B3_2 B4_2 B9_2 -99.00(19) . . . . ?
B10_2 B3_2 B4_2 B9_2 37.57(17) . . . . ?
B11_2 B3_2 B4_2 B9_2 -0.3(2) . . . . ?
C2_2 B3_2 B4_2 B10_2 -99.56(19) . . . . ?
C1_2 B3_2 B4_2 B10_2 -136.57(18) . . . . ?
B11_2 B3_2 B4_2 B10_2 -37.91(17) . . . . ?
B1_1 C1_2 B5_2 B6_2 -108.7(2) . . . . ?
C2_2 C1_2 B5_2 B6_2 38.97(15) . . . . ?
B4_2 C1_2 B5_2 B6_2 140.68(18) . . . . ?
B3_2 C1_2 B5_2 B6_2 103.03(18) . . . . ?
B1_1 C1_2 B5_2 B4_2 110.6(2) . . . . ?
C2_2 C1_2 B5_2 B4_2 -101.71(18) . . . . ?
B6_2 C1_2 B5_2 B4_2 -140.68(18) . . . . ?
B3_2 C1_2 B5_2 B4_2 -37.65(17) . . . . ?
B1_1 C1_2 B5_2 B8_2 -147.18(18) . . . . ?
C2_2 C1_2 B5_2 B8_2 0.5(2) . . . . ?
B4_2 C1_2 B5_2 B8_2 102.24(19) . . . . ?
B6_2 C1_2 B5_2 B8_2 -38.44(16) . . . . ?
B3_2 C1_2 B5_2 B8_2 64.6(2) . . . . ?
B1_1 C1_2 B5_2 B9_2 149.11(18) . . . . ?
C2_2 C1_2 B5_2 B9_2 -63.2(2) . . . . ?
B4_2 C1_2 B5_2 B9_2 38.53(17) . . . . ?
B6_2 C1_2 B5_2 B9_2 -102.15(19) . . . . ?
B3_2 C1_2 B5_2 B9_2 0.9(2) . . . . ?
B3_2 B4_2 B5_2 C1_2 35.92(16) . . . . ?
B9_2 B4_2 B5_2 C1_2 136.62(19) . . . . ?
B10_2 B4_2 B5_2 C1_2 99.18(19) . . . . ?
C1_2 B4_2 B5_2 B6_2 -34.95(16) . . . . ?
B3_2 B4_2 B5_2 B6_2 1.0(2) . . . . ?
B9_2 B4_2 B5_2 B6_2 101.7(2) . . . . ?
B10_2 B4_2 B5_2 B6_2 64.2(2) . . . . ?
C1_2 B4_2 B5_2 B8_2 -98.87(19) . . . . ?
B3_2 B4_2 B5_2 B8_2 -63.0(2) . . . . ?
B9_2 B4_2 B5_2 B8_2 37.75(18) . . . . ?
B10_2 B4_2 B5_2 B8_2 0.3(2) . . . . ?
C1_2 B4_2 B5_2 B9_2 -136.62(19) . . . . ?
B3_2 B4_2 B5_2 B9_2 -100.7(2) . . . . ?
B10_2 B4_2 B5_2 B9_2 -37.44(17) . . . . ?
C3_2 C2_2 B6_2 C1_2 110.0(2) . . . . ?
B3_2 C2_2 B6_2 C1_2 -33.88(16) . . . . ?
B11_2 C2_2 B6_2 C1_2 -102.47(18) . . . . ?
B7_2 C2_2 B6_2 C1_2 -139.50(18) . . . . ?
C3_2 C2_2 B6_2 B5_2 147.78(19) . . . . ?
C1_2 C2_2 B6_2 B5_2 37.78(15) . . . . ?
B3_2 C2_2 B6_2 B5_2 3.9(2) . . . . ?
B11_2 C2_2 B6_2 B5_2 -64.7(2) . . . . ?
B7_2 C2_2 B6_2 B5_2 -101.71(19) . . . . ?
C3_2 C2_2 B6_2 B8_2 -149.8(2) . . . . ?
C1_2 C2_2 B6_2 B8_2 100.22(18) . . . . ?
B3_2 C2_2 B6_2 B8_2 66.3(2) . . . . ?
B11_2 C2_2 B6_2 B8_2 -2.2(2) . . . . ?
B7_2 C2_2 B6_2 B8_2 -39.28(17) . . . . ?
C3_2 C2_2 B6_2 B7_2 -110.5(2) . . . . ?
C1_2 C2_2 B6_2 B7_2 139.50(18) . . . . ?
B3_2 C2_2 B6_2 B7_2 105.6(2) . . . . ?
B11_2 C2_2 B6_2 B7_2 37.03(17) . . . . ?
B1_1 C1_2 B6_2 C2_2 -110.38(19) . . . . ?
B4_2 C1_2 B6_2 C2_2 99.49(18) . . . . ?
B5_2 C1_2 B6_2 C2_2 136.53(17) . . . . ?
B3_2 C1_2 B6_2 C2_2 32.75(16) . . . . ?
B1_1 C1_2 B6_2 B5_2 113.1(2) . . . . ?
C2_2 C1_2 B6_2 B5_2 -136.53(17) . . . . ?
B4_2 C1_2 B6_2 B5_2 -37.04(17) . . . . ?
B3_2 C1_2 B6_2 B5_2 -103.78(18) . . . . ?
B1_1 C1_2 B6_2 B8_2 151.26(18) . . . . ?
C2_2 C1_2 B6_2 B8_2 -98.37(18) . . . . ?
B4_2 C1_2 B6_2 B8_2 1.1(2) . . . . ?
B5_2 C1_2 B6_2 B8_2 38.16(16) . . . . ?
B3_2 C1_2 B6_2 B8_2 -65.6(2) . . . . ?
B1_1 C1_2 B6_2 B7_2 -145.85(18) . . . . ?
C2_2 C1_2 B6_2 B7_2 -35.47(16) . . . . ?
B4_2 C1_2 B6_2 B7_2 64.0(2) . . . . ?
B5_2 C1_2 B6_2 B7_2 101.06(19) . . . . ?
B3_2 C1_2 B6_2 B7_2 -2.7(2) . . . . ?
C1_2 B5_2 B6_2 C2_2 -37.66(15) . . . . ?
B4_2 B5_2 B6_2 C2_2 -2.9(2) . . . . ?
B8_2 B5_2 B6_2 C2_2 99.15(18) . . . . ?
B9_2 B5_2 B6_2 C2_2 61.1(2) . . . . ?
B4_2 B5_2 B6_2 C1_2 34.80(16) . . . . ?
B8_2 B5_2 B6_2 C1_2 136.81(18) . . . . ?
B9_2 B5_2 B6_2 C1_2 98.72(19) . . . . ?
C1_2 B5_2 B6_2 B8_2 -136.81(18) . . . . ?
B4_2 B5_2 B6_2 B8_2 -102.01(19) . . . . ?
B9_2 B5_2 B6_2 B8_2 -38.09(17) . . . . ?
C1_2 B5_2 B6_2 B7_2 -99.27(19) . . . . ?
B4_2 B5_2 B6_2 B7_2 -64.5(2) . . . . ?
B8_2 B5_2 B6_2 B7_2 37.54(17) . . . . ?
B9_2 B5_2 B6_2 B7_2 -0.6(2) . . . . ?
C1_2 B5_2 B8_2 B6_2 38.00(16) . . . . ?
B4_2 B5_2 B8_2 B6_2 100.30(19) . . . . ?
B9_2 B5_2 B8_2 B6_2 137.91(19) . . . . ?
C1_2 B5_2 B8_2 B7_2 0.5(2) . . . . ?
B6_2 B5_2 B8_2 B7_2 -37.55(17) . . . . ?
B4_2 B5_2 B8_2 B7_2 62.8(2) . . . . ?
B9_2 B5_2 B8_2 B7_2 100.4(2) . . . . ?
C1_2 B5_2 B8_2 B9_2 -99.91(18) . . . . ?
B6_2 B5_2 B8_2 B9_2 -137.91(19) . . . . ?
B4_2 B5_2 B8_2 B9_2 -37.60(17) . . . . ?
C1_2 B5_2 B8_2 B12_2 -62.9(2) . . . . ?
B6_2 B5_2 B8_2 B12_2 -100.9(2) . . . . ?
B4_2 B5_2 B8_2 B12_2 -0.6(2) . . . . ?
B9_2 B5_2 B8_2 B12_2 37.04(17) . . . . ?
C2_2 B6_2 B8_2 B5_2 -99.23(18) . . . . ?
C1_2 B6_2 B8_2 B5_2 -37.78(16) . . . . ?
B7_2 B6_2 B8_2 B5_2 -137.94(19) . . . . ?
C2_2 B6_2 B8_2 B7_2 38.71(16) . . . . ?
C1_2 B6_2 B8_2 B7_2 100.16(19) . . . . ?
B5_2 B6_2 B8_2 B7_2 137.94(19) . . . . ?
C2_2 B6_2 B8_2 B9_2 -61.9(2) . . . . ?
C1_2 B6_2 B8_2 B9_2 -0.4(2) . . . . ?
B5_2 B6_2 B8_2 B9_2 37.37(17) . . . . ?
B7_2 B6_2 B8_2 B9_2 -100.6(2) . . . . ?
C2_2 B6_2 B8_2 B12_2 0.9(2) . . . . ?
C1_2 B6_2 B8_2 B12_2 62.3(2) . . . . ?
B5_2 B6_2 B8_2 B12_2 100.1(2) . . . . ?
B7_2 B6_2 B8_2 B12_2 -37.83(17) . . . . ?
C3_2 C2_2 B7_2 B11_2 -108.6(2) . . . . ?
C1_2 C2_2 B7_2 B11_2 103.65(19) . . . . ?
B3_2 C2_2 B7_2 B11_2 36.52(18) . . . . ?
B6_2 C2_2 B7_2 B11_2 141.28(18) . . . . ?
C3_2 C2_2 B7_2 B8_2 149.4(2) . . . . ?
C1_2 C2_2 B7_2 B8_2 1.6(2) . . . . ?
B3_2 C2_2 B7_2 B8_2 -65.5(2) . . . . ?
B11_2 C2_2 B7_2 B8_2 -102.04(19) . . . . ?
B6_2 C2_2 B7_2 B8_2 39.25(17) . . . . ?
C3_2 C2_2 B7_2 B6_2 110.1(2) . . . . ?
C1_2 C2_2 B7_2 B6_2 -37.63(16) . . . . ?
B3_2 C2_2 B7_2 B6_2 -104.76(19) . . . . ?
B11_2 C2_2 B7_2 B6_2 -141.28(18) . . . . ?
C3_2 C2_2 B7_2 B12_2 -147.8(2) . . . . ?
C1_2 C2_2 B7_2 B12_2 64.4(2) . . . . ?
B3_2 C2_2 B7_2 B12_2 -2.7(2) . . . . ?
B11_2 C2_2 B7_2 B12_2 -39.21(17) . . . . ?
B6_2 C2_2 B7_2 B12_2 102.08(19) . . . . ?
B5_2 B8_2 B7_2 C2_2 -1.2(2) . . . . ?
B6_2 B8_2 B7_2 C2_2 -38.65(16) . . . . ?
B9_2 B8_2 B7_2 C2_2 61.8(2) . . . . ?
B12_2 B8_2 B7_2 C2_2 98.99(19) . . . . ?
B5_2 B8_2 B7_2 B11_2 -62.9(2) . . . . ?
B6_2 B8_2 B7_2 B11_2 -100.32(19) . . . . ?
B9_2 B8_2 B7_2 B11_2 0.1(2) . . . . ?
B12_2 B8_2 B7_2 B11_2 37.32(17) . . . . ?
B5_2 B8_2 B7_2 B6_2 37.42(17) . . . . ?
B9_2 B8_2 B7_2 B6_2 100.42(19) . . . . ?
B12_2 B8_2 B7_2 B6_2 137.64(18) . . . . ?
B5_2 B8_2 B7_2 B12_2 -100.22(19) . . . . ?
B6_2 B8_2 B7_2 B12_2 -137.64(18) . . . . ?
B9_2 B8_2 B7_2 B12_2 -37.22(17) . . . . ?
C1_2 B6_2 B7_2 C2_2 35.48(16) . . . . ?
B5_2 B6_2 B7_2 C2_2 97.68(18) . . . . ?
B8_2 B6_2 B7_2 C2_2 135.20(18) . . . . ?
C2_2 B6_2 B7_2 B11_2 -34.17(16) . . . . ?
C1_2 B6_2 B7_2 B11_2 1.3(2) . . . . ?
B5_2 B6_2 B7_2 B11_2 63.5(2) . . . . ?
B8_2 B6_2 B7_2 B11_2 101.0(2) . . . . ?
C2_2 B6_2 B7_2 B8_2 -135.20(18) . . . . ?
C1_2 B6_2 B7_2 B8_2 -99.71(18) . . . . ?
B5_2 B6_2 B7_2 B8_2 -37.51(17) . . . . ?
C2_2 B6_2 B7_2 B12_2 -97.19(19) . . . . ?
C1_2 B6_2 B7_2 B12_2 -61.7(2) . . . . ?
B5_2 B6_2 B7_2 B12_2 0.5(2) . . . . ?
B8_2 B6_2 B7_2 B12_2 38.01(17) . . . . ?
C1_2 B5_2 B9_2 B12_2 63.0(2) . . . . ?
B6_2 B5_2 B9_2 B12_2 0.4(2) . . . . ?
B4_2 B5_2 B9_2 B12_2 100.9(2) . . . . ?
B8_2 B5_2 B9_2 B12_2 -37.52(18) . . . . ?
C1_2 B5_2 B9_2 B4_2 -37.91(16) . . . . ?
B6_2 B5_2 B9_2 B4_2 -100.47(19) . . . . ?
B8_2 B5_2 B9_2 B4_2 -138.38(19) . . . . ?
C1_2 B5_2 B9_2 B10_2 -0.6(2) . . . . ?
B6_2 B5_2 B9_2 B10_2 -63.2(2) . . . . ?
B4_2 B5_2 B9_2 B10_2 37.31(17) . . . . ?
B8_2 B5_2 B9_2 B10_2 -101.1(2) . . . . ?
C1_2 B5_2 B9_2 B8_2 100.48(19) . . . . ?
B6_2 B5_2 B9_2 B8_2 37.92(17) . . . . ?
B4_2 B5_2 B9_2 B8_2 138.38(19) . . . . ?
C1_2 B4_2 B9_2 B5_2 37.96(16) . . . . ?
B3_2 B4_2 B9_2 B5_2 100.76(19) . . . . ?
B10_2 B4_2 B9_2 B5_2 138.20(18) . . . . ?
C1_2 B4_2 B9_2 B12_2 -62.6(2) . . . . ?
B5_2 B4_2 B9_2 B12_2 -100.6(2) . . . . ?
B3_2 B4_2 B9_2 B12_2 0.2(2) . . . . ?
B10_2 B4_2 B9_2 B12_2 37.61(17) . . . . ?
C1_2 B4_2 B9_2 B10_2 -100.24(19) . . . . ?
B5_2 B4_2 B9_2 B10_2 -138.20(18) . . . . ?
B3_2 B4_2 B9_2 B10_2 -37.44(17) . . . . ?
C1_2 B4_2 B9_2 B8_2 1.0(2) . . . . ?
B5_2 B4_2 B9_2 B8_2 -36.92(17) . . . . ?
B3_2 B4_2 B9_2 B8_2 63.8(2) . . . . ?
B10_2 B4_2 B9_2 B8_2 101.3(2) . . . . ?
B6_2 B8_2 B9_2 B5_2 -37.38(17) . . . . ?
B7_2 B8_2 B9_2 B5_2 -100.67(19) . . . . ?
B12_2 B8_2 B9_2 B5_2 -138.14(19) . . . . ?
B5_2 B8_2 B9_2 B12_2 138.14(19) . . . . ?
B6_2 B8_2 B9_2 B12_2 100.8(2) . . . . ?
B7_2 B8_2 B9_2 B12_2 37.47(17) . . . . ?
B5_2 B8_2 B9_2 B4_2 36.98(17) . . . . ?
B6_2 B8_2 B9_2 B4_2 -0.4(2) . . . . ?
B7_2 B8_2 B9_2 B4_2 -63.7(2) . . . . ?
B12_2 B8_2 B9_2 B4_2 -101.2(2) . . . . ?
B5_2 B8_2 B9_2 B10_2 100.35(19) . . . . ?
B6_2 B8_2 B9_2 B10_2 63.0(2) . . . . ?
B7_2 B8_2 B9_2 B10_2 -0.3(2) . . . . ?
B12_2 B8_2 B9_2 B10_2 -37.79(17) . . . . ?
B5_2 B9_2 B12_2 B11_2 -63.1(2) . . . . ?
B4_2 B9_2 B12_2 B11_2 0.1(2) . . . . ?
B10_2 B9_2 B12_2 B11_2 37.60(17) . . . . ?
B8_2 B9_2 B12_2 B11_2 -100.3(2) . . . . ?
B5_2 B9_2 B12_2 B10_2 -100.66(19) . . . . ?
B4_2 B9_2 B12_2 B10_2 -37.52(17) . . . . ?
B8_2 B9_2 B12_2 B10_2 -137.86(18) . . . . ?
B5_2 B9_2 B12_2 B7_2 -0.1(2) . . . . ?
B4_2 B9_2 B12_2 B7_2 63.0(2) . . . . ?
B10_2 B9_2 B12_2 B7_2 100.6(2) . . . . ?
B8_2 B9_2 B12_2 B7_2 -37.29(17) . . . . ?
B5_2 B9_2 B12_2 B8_2 37.20(17) . . . . ?
B4_2 B9_2 B12_2 B8_2 100.3(2) . . . . ?
B10_2 B9_2 B12_2 B8_2 137.86(18) . . . . ?
C2_2 B7_2 B12_2 B11_2 38.81(17) . . . . ?
B8_2 B7_2 B12_2 B11_2 138.10(19) . . . . ?
B6_2 B7_2 B12_2 B11_2 100.3(2) . . . . ?
C2_2 B7_2 B12_2 B9_2 -61.7(2) . . . . ?
B11_2 B7_2 B12_2 B9_2 -100.5(2) . . . . ?
B8_2 B7_2 B12_2 B9_2 37.57(18) . . . . ?
B6_2 B7_2 B12_2 B9_2 -0.3(2) . . . . ?
C2_2 B7_2 B12_2 B10_2 1.7(2) . . . . ?
B11_2 B7_2 B12_2 B10_2 -37.07(18) . . . . ?
B8_2 B7_2 B12_2 B10_2 101.0(2) . . . . ?
B6_2 B7_2 B12_2 B10_2 63.2(2) . . . . ?
C2_2 B7_2 B12_2 B8_2 -99.29(19) . . . . ?
B11_2 B7_2 B12_2 B8_2 -138.10(19) . . . . ?
B6_2 B7_2 B12_2 B8_2 -37.82(17) . . . . ?
B5_2 B8_2 B12_2 B11_2 63.7(2) . . . . ?
B6_2 B8_2 B12_2 B11_2 0.7(2) . . . . ?
B7_2 B8_2 B12_2 B11_2 -37.16(18) . . . . ?
B9_2 B8_2 B12_2 B11_2 100.8(2) . . . . ?
B5_2 B8_2 B12_2 B9_2 -37.15(17) . . . . ?
B6_2 B8_2 B12_2 B9_2 -100.16(19) . . . . ?
B7_2 B8_2 B12_2 B9_2 -137.98(19) . . . . ?
B5_2 B8_2 B12_2 B10_2 0.6(2) . . . . ?
B6_2 B8_2 B12_2 B10_2 -62.4(2) . . . . ?
B7_2 B8_2 B12_2 B10_2 -100.2(2) . . . . ?
B9_2 B8_2 B12_2 B10_2 37.75(17) . . . . ?
B5_2 B8_2 B12_2 B7_2 100.8(2) . . . . ?
B6_2 B8_2 B12_2 B7_2 37.82(17) . . . . ?
B9_2 B8_2 B12_2 B7_2 137.98(19) . . . . ?
C3_2 C2_2 B11_2 B7_2 110.8(2) . . . . ?
C1_2 C2_2 B11_2 B7_2 -103.74(19) . . . . ?
B3_2 C2_2 B11_2 B7_2 -142.03(19) . . . . ?
B6_2 C2_2 B11_2 B7_2 -37.16(18) . . . . ?
C3_2 C2_2 B11_2 B12_2 150.6(2) . . . . ?
C1_2 C2_2 B11_2 B12_2 -63.9(2) . . . . ?
B3_2 C2_2 B11_2 B12_2 -102.19(19) . . . . ?
B6_2 C2_2 B11_2 B12_2 2.7(2) . . . . ?
B7_2 C2_2 B11_2 B12_2 39.84(18) . . . . ?
C3_2 C2_2 B11_2 B10_2 -146.2(2) . . . . ?
C1_2 C2_2 B11_2 B10_2 -0.7(2) . . . . ?
B3_2 C2_2 B11_2 B10_2 -38.95(17) . . . . ?
B6_2 C2_2 B11_2 B10_2 65.9(2) . . . . ?
B7_2 C2_2 B11_2 B10_2 103.1(2) . . . . ?
C3_2 C2_2 B11_2 B3_2 -107.2(2) . . . . ?
C1_2 C2_2 B11_2 B3_2 38.29(16) . . . . ?
B6_2 C2_2 B11_2 B3_2 104.87(19) . . . . ?
B7_2 C2_2 B11_2 B3_2 142.03(19) . . . . ?
B8_2 B7_2 B11_2 C2_2 97.42(19) . . . . ?
B6_2 B7_2 B11_2 C2_2 34.11(16) . . . . ?
B12_2 B7_2 B11_2 C2_2 135.04(19) . . . . ?
C2_2 B7_2 B11_2 B12_2 -135.04(19) . . . . ?
B8_2 B7_2 B11_2 B12_2 -37.62(18) . . . . ?
B6_2 B7_2 B11_2 B12_2 -100.9(2) . . . . ?
C2_2 B7_2 B11_2 B10_2 -97.27(19) . . . . ?
B8_2 B7_2 B11_2 B10_2 0.2(2) . . . . ?
B6_2 B7_2 B11_2 B10_2 -63.2(2) . . . . ?
B12_2 B7_2 B11_2 B10_2 37.77(18) . . . . ?
C2_2 B7_2 B11_2 B3_2 -33.62(16) . . . . ?
B8_2 B7_2 B11_2 B3_2 63.8(2) . . . . ?
B6_2 B7_2 B11_2 B3_2 0.5(2) . . . . ?
B12_2 B7_2 B11_2 B3_2 101.4(2) . . . . ?
B9_2 B12_2 B11_2 C2_2 61.5(2) . . . . ?
B10_2 B12_2 B11_2 C2_2 99.27(19) . . . . ?
B7_2 B12_2 B11_2 C2_2 -39.06(17) . . . . ?
B8_2 B12_2 B11_2 C2_2 -2.0(2) . . . . ?
B9_2 B12_2 B11_2 B7_2 100.6(2) . . . . ?
B10_2 B12_2 B11_2 B7_2 138.33(19) . . . . ?
B8_2 B12_2 B11_2 B7_2 37.10(17) . . . . ?
B9_2 B12_2 B11_2 B10_2 -37.76(17) . . . . ?
B7_2 B12_2 B11_2 B10_2 -138.33(19) . . . . ?
B8_2 B12_2 B11_2 B10_2 -101.2(2) . . . . ?
B9_2 B12_2 B11_2 B3_2 -0.3(2) . . . . ?
B10_2 B12_2 B11_2 B3_2 37.48(17) . . . . ?
B7_2 B12_2 B11_2 B3_2 -100.85(19) . . . . ?
B8_2 B12_2 B11_2 B3_2 -63.7(2) . . . . ?
C1_2 B3_2 B11_2 C2_2 -35.79(15) . . . . ?
B4_2 B3_2 B11_2 C2_2 -97.53(18) . . . . ?
B10_2 B3_2 B11_2 C2_2 -135.65(18) . . . . ?
C2_2 B3_2 B11_2 B7_2 33.70(17) . . . . ?
C1_2 B3_2 B11_2 B7_2 -2.1(2) . . . . ?
B4_2 B3_2 B11_2 B7_2 -63.8(2) . . . . ?
B10_2 B3_2 B11_2 B7_2 -102.0(2) . . . . ?
C2_2 B3_2 B11_2 B12_2 97.92(19) . . . . ?
C1_2 B3_2 B11_2 B12_2 62.1(2) . . . . ?
B4_2 B3_2 B11_2 B12_2 0.4(2) . . . . ?
B10_2 B3_2 B11_2 B12_2 -37.73(17) . . . . ?
C2_2 B3_2 B11_2 B10_2 135.65(18) . . . . ?
C1_2 B3_2 B11_2 B10_2 99.86(18) . . . . ?
B4_2 B3_2 B11_2 B10_2 38.12(17) . . . . ?
C2_2 B11_2 B10_2 B3_2 38.38(16) . . . . ?
B7_2 B11_2 B10_2 B3_2 100.40(19) . . . . ?
B12_2 B11_2 B10_2 B3_2 138.20(18) . . . . ?
C2_2 B11_2 B10_2 B4_2 0.7(2) . . . . ?
B7_2 B11_2 B10_2 B4_2 62.7(2) . . . . ?
B12_2 B11_2 B10_2 B4_2 100.5(2) . . . . ?
B3_2 B11_2 B10_2 B4_2 -37.70(17) . . . . ?
C2_2 B11_2 B10_2 B9_2 -62.4(2) . . . . ?
B7_2 B11_2 B10_2 B9_2 -0.4(2) . . . . ?
B12_2 B11_2 B10_2 B9_2 37.45(17) . . . . ?
B3_2 B11_2 B10_2 B9_2 -100.76(19) . . . . ?
C2_2 B11_2 B10_2 B12_2 -99.82(19) . . . . ?
B7_2 B11_2 B10_2 B12_2 -37.80(17) . . . . ?
B3_2 B11_2 B10_2 B12_2 -138.20(18) . . . . ?
C2_2 B3_2 B10_2 B11_2 -38.41(16) . . . . ?
C1_2 B3_2 B10_2 B11_2 -99.73(18) . . . . ?
B4_2 B3_2 B10_2 B11_2 -137.52(18) . . . . ?
C2_2 B3_2 B10_2 B4_2 99.11(18) . . . . ?
C1_2 B3_2 B10_2 B4_2 37.78(16) . . . . ?
B11_2 B3_2 B10_2 B4_2 137.52(18) . . . . ?
C2_2 B3_2 B10_2 B9_2 61.7(2) . . . . ?
C1_2 B3_2 B10_2 B9_2 0.4(2) . . . . ?
B4_2 B3_2 B10_2 B9_2 -37.38(18) . . . . ?
B11_2 B3_2 B10_2 B9_2 100.1(2) . . . . ?
C2_2 B3_2 B10_2 B12_2 -1.2(2) . . . . ?
C1_2 B3_2 B10_2 B12_2 -62.6(2) . . . . ?
B4_2 B3_2 B10_2 B12_2 -100.4(2) . . . . ?
B11_2 B3_2 B10_2 B12_2 37.16(17) . . . . ?
C1_2 B4_2 B10_2 B11_2 -0.5(2) . . . . ?
B5_2 B4_2 B10_2 B11_2 -62.8(2) . . . . ?
B3_2 B4_2 B10_2 B11_2 37.85(17) . . . . ?
B9_2 B4_2 B10_2 B11_2 -100.2(2) . . . . ?
C1_2 B4_2 B10_2 B3_2 -38.32(16) . . . . ?
B5_2 B4_2 B10_2 B3_2 -100.66(19) . . . . ?
B9_2 B4_2 B10_2 B3_2 -138.00(19) . . . . ?
C1_2 B4_2 B10_2 B9_2 99.68(19) . . . . ?
B5_2 B4_2 B10_2 B9_2 37.34(17) . . . . ?
B3_2 B4_2 B10_2 B9_2 138.00(19) . . . . ?
C1_2 B4_2 B10_2 B12_2 62.4(2) . . . . ?
B5_2 B4_2 B10_2 B12_2 0.1(2) . . . . ?
B3_2 B4_2 B10_2 B12_2 100.73(19) . . . . ?
B9_2 B4_2 B10_2 B12_2 -37.27(18) . . . . ?
B5_2 B9_2 B10_2 B11_2 63.4(2) . . . . ?
B12_2 B9_2 B10_2 B11_2 -37.43(17) . . . . ?
B4_2 B9_2 B10_2 B11_2 100.59(19) . . . . ?
B8_2 B9_2 B10_2 B11_2 0.4(2) . . . . ?
B5_2 B9_2 B10_2 B3_2 0.1(2) . . . . ?
B12_2 B9_2 B10_2 B3_2 -100.70(19) . . . . ?
B4_2 B9_2 B10_2 B3_2 37.32(17) . . . . ?
B8_2 B9_2 B10_2 B3_2 -62.9(2) . . . . ?
B5_2 B9_2 B10_2 B4_2 -37.20(17) . . . . ?
B12_2 B9_2 B10_2 B4_2 -138.02(19) . . . . ?
B8_2 B9_2 B10_2 B4_2 -100.17(19) . . . . ?
B5_2 B9_2 B10_2 B12_2 100.8(2) . . . . ?
B4_2 B9_2 B10_2 B12_2 138.02(19) . . . . ?
B8_2 B9_2 B10_2 B12_2 37.85(17) . . . . ?
B9_2 B12_2 B10_2 B11_2 137.72(18) . . . . ?
B7_2 B12_2 B10_2 B11_2 37.03(17) . . . . ?
B8_2 B12_2 B10_2 B11_2 99.9(2) . . . . ?
B11_2 B12_2 B10_2 B3_2 -37.34(17) . . . . ?
B9_2 B12_2 B10_2 B3_2 100.38(19) . . . . ?
B7_2 B12_2 B10_2 B3_2 -0.3(2) . . . . ?
B8_2 B12_2 B10_2 B3_2 62.6(2) . . . . ?
B11_2 B12_2 B10_2 B4_2 -100.36(19) . . . . ?
B9_2 B12_2 B10_2 B4_2 37.36(17) . . . . ?
B7_2 B12_2 B10_2 B4_2 -63.3(2) . . . . ?
B8_2 B12_2 B10_2 B4_2 -0.4(2) . . . . ?
B11_2 B12_2 B10_2 B9_2 -137.72(18) . . . . ?
B7_2 B12_2 B10_2 B9_2 -100.7(2) . . . . ?
B8_2 B12_2 B10_2 B9_2 -37.78(17) . . . . ?
C12_1 B1_1 N1_3 C2_3 33.6(3) . . . . ?
C1_1 B1_1 N1_3 C2_3 144.41(19) . . . . ?
C1_2 B1_1 N1_3 C2_3 -88.3(2) . . . . ?
C12_1 B1_1 N1_3 C6_3 -150.57(19) . . . . ?
C1_1 B1_1 N1_3 C6_3 -39.8(3) . . . . ?
C1_2 B1_1 N1_3 C6_3 87.5(2) . . . . ?
C6_3 N1_3 C2_3 C3_3 -1.6(3) . . . . ?
B1_1 N1_3 C2_3 C3_3 174.3(2) . . . . ?
N1_3 C2_3 C3_3 C4_3 0.4(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.2(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.5(4) . . . . ?
C2_3 N1_3 C6_3 C5_3 1.2(3) . . . . ?
B1_1 N1_3 C6_3 C5_3 -174.7(2) . . . . ?
C4_3 C5_3 C6_3 N1_3 0.3(4) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.4(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.1(4) . . . . ?
C3_4 C4_4 C5_4 C6_4 1.0(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 -0.9(3) . . . . ?
C4_4 C5_4 C6_4 C7_4 179.7(2) . . . . ?
C5_4 C6_4 C7_4 C8_4 0.1(4) . . . . ?
C1_4 C6_4 C7_4 C8_4 -179.3(2) . . . . ?
C5_4 C6_4 C7_4 C12_4 177.7(2) . . . . ?
C1_4 C6_4 C7_4 C12_4 -1.7(2) . . . . ?
C12_4 C7_4 C8_4 C9_4 -1.5(4) . . . . ?
C6_4 C7_4 C8_4 C9_4 175.9(2) . . . . ?
C7_4 C8_4 C9_4 C10_4 0.3(4) . . . . ?
C8_4 C9_4 C10_4 C11_4 1.2(4) . . . . ?
C9_4 C10_4 C11_4 C12_4 -1.5(4) . . . . ?
C10_4 C11_4 C12_4 C7_4 0.3(3) . . . . ?
C10_4 C11_4 C12_4 B1_4 -178.6(2) . . . . ?
C8_4 C7_4 C12_4 C11_4 1.2(3) . . . . ?
C6_4 C7_4 C12_4 C11_4 -176.57(19) . . . . ?
C8_4 C7_4 C12_4 B1_4 -179.7(2) . . . . ?
C6_4 C7_4 C12_4 B1_4 2.6(2) . . . . ?
N1_6 B1_4 C12_4 C11_4 -68.0(3) . . . . ?
C1_4 B1_4 C12_4 C11_4 176.6(2) . . . . ?
C1_5 B1_4 C12_4 C11_4 51.9(3) . . . . ?
N1_6 B1_4 C12_4 C7_4 113.01(19) . . . . ?
C1_4 B1_4 C12_4 C7_4 -2.4(2) . . . . ?
C1_5 B1_4 C12_4 C7_4 -127.1(2) . . . . ?
C3_4 C2_4 C1_4 C6_4 1.4(3) . . . . ?
C3_4 C2_4 C1_4 B1_4 -179.6(2) . . . . ?
C5_4 C6_4 C1_4 C2_4 -0.2(3) . . . . ?
C7_4 C6_4 C1_4 C2_4 179.21(19) . . . . ?
C5_4 C6_4 C1_4 B1_4 -179.5(2) . . . . ?
C7_4 C6_4 C1_4 B1_4 0.0(2) . . . . ?
N1_6 B1_4 C1_4 C2_4 67.3(3) . . . . ?
C12_4 B1_4 C1_4 C2_4 -177.7(2) . . . . ?
C1_5 B1_4 C1_4 C2_4 -50.5(3) . . . . ?
N1_6 B1_4 C1_4 C6_4 -113.58(19) . . . . ?
C12_4 B1_4 C1_4 C6_4 1.4(2) . . . . ?
C1_5 B1_4 C1_4 C6_4 128.57(19) . . . . ?
N1_6 B1_4 C1_5 C2_5 157.90(17) . . . . ?
C1_4 B1_4 C1_5 C2_5 -81.2(2) . . . . ?
C12_4 B1_4 C1_5 C2_5 35.5(3) . . . . ?
N1_6 B1_4 C1_5 B7_5 -60.2(2) . . . . ?
C1_4 B1_4 C1_5 B7_5 60.7(3) . . . . ?
C12_4 B1_4 C1_5 B7_5 177.45(19) . . . . ?
N1_6 B1_4 C1_5 B6_5 87.4(2) . . . . ?
C1_4 B1_4 C1_5 B6_5 -151.77(18) . . . . ?
C12_4 B1_4 C1_5 B6_5 -35.0(3) . . . . ?
N1_6 B1_4 C1_5 B11_5 14.5(2) . . . . ?
C1_4 B1_4 C1_5 B11_5 135.4(2) . . . . ?
C12_4 B1_4 C1_5 B11_5 -107.9(2) . . . . ?
N1_6 B1_4 C1_5 B3_5 -132.29(18) . . . . ?
C1_4 B1_4 C1_5 B3_5 -11.4(3) . . . . ?
C12_4 B1_4 C1_5 B3_5 105.3(2) . . . . ?
B1_4 C1_5 C2_5 C3_5 1.1(3) . . . . ?
B7_5 C1_5 C2_5 C3_5 -145.45(19) . . . . ?
B6_5 C1_5 C2_5 C3_5 109.6(2) . . . . ?
B11_5 C1_5 C2_5 C3_5 149.18(19) . . . . ?
B3_5 C1_5 C2_5 C3_5 -106.2(2) . . . . ?
B1_4 C1_5 C2_5 B5_5 -146.66(18) . . . . ?
B7_5 C1_5 C2_5 B5_5 66.8(2) . . . . ?
B6_5 C1_5 C2_5 B5_5 -38.15(17) . . . . ?
B11_5 C1_5 C2_5 B5_5 1.4(2) . . . . ?
B3_5 C1_5 C2_5 B5_5 106.07(19) . . . . ?
B1_4 C1_5 C2_5 B3_5 107.3(2) . . . . ?
B7_5 C1_5 C2_5 B3_5 -39.25(17) . . . . ?
B6_5 C1_5 C2_5 B3_5 -144.21(18) . . . . ?
B11_5 C1_5 C2_5 B3_5 -104.63(18) . . . . ?
B1_4 C1_5 C2_5 B4_5 145.46(18) . . . . ?
B7_5 C1_5 C2_5 B4_5 -1.1(2) . . . . ?
B6_5 C1_5 C2_5 B4_5 -106.03(19) . . . . ?
B11_5 C1_5 C2_5 B4_5 -66.4(2) . . . . ?
B3_5 C1_5 C2_5 B4_5 38.19(17) . . . . ?
B1_4 C1_5 C2_5 B6_5 -108.5(2) . . . . ?
B7_5 C1_5 C2_5 B6_5 104.96(18) . . . . ?
B11_5 C1_5 C2_5 B6_5 39.58(16) . . . . ?
B3_5 C1_5 C2_5 B6_5 144.21(18) . . . . ?
C3_5 C2_5 B4_5 B3_5 106.9(2) . . . . ?
C1_5 C2_5 B4_5 B3_5 -37.90(17) . . . . ?
B5_5 C2_5 B4_5 B3_5 -142.16(18) . . . . ?
B6_5 C2_5 B4_5 B3_5 -104.73(19) . . . . ?
C3_5 C2_5 B4_5 B8_5 146.2(2) . . . . ?
C1_5 C2_5 B4_5 B8_5 1.4(2) . . . . ?
B5_5 C2_5 B4_5 B8_5 -102.9(2) . . . . ?
B3_5 C2_5 B4_5 B8_5 39.30(17) . . . . ?
B6_5 C2_5 B4_5 B8_5 -65.4(2) . . . . ?
C3_5 C2_5 B4_5 B9_5 -150.37(19) . . . . ?
C1_5 C2_5 B4_5 B9_5 64.8(2) . . . . ?
B5_5 C2_5 B4_5 B9_5 -39.41(17) . . . . ?
B3_5 C2_5 B4_5 B9_5 102.75(19) . . . . ?
B6_5 C2_5 B4_5 B9_5 -2.0(2) . . . . ?
C3_5 C2_5 B4_5 B5_5 -111.0(2) . . . . ?
C1_5 C2_5 B4_5 B5_5 104.26(18) . . . . ?
B3_5 C2_5 B4_5 B5_5 142.16(18) . . . . ?
B6_5 C2_5 B4_5 B5_5 37.43(17) . . . . ?
C3_5 C2_5 B5_5 B10_5 -149.42(19) . . . . ?
C1_5 C2_5 B5_5 B10_5 -1.9(2) . . . . ?
B3_5 C2_5 B5_5 B10_5 65.6(2) . . . . ?
B4_5 C2_5 B5_5 B10_5 102.00(19) . . . . ?
B6_5 C2_5 B5_5 B10_5 -39.29(17) . . . . ?
C3_5 C2_5 B5_5 B4_5 108.6(2) . . . . ?
C1_5 C2_5 B5_5 B4_5 -103.86(18) . . . . ?
B3_5 C2_5 B5_5 B4_5 -36.40(18) . . . . ?
B6_5 C2_5 B5_5 B4_5 -141.29(18) . . . . ?
C3_5 C2_5 B5_5 B9_5 147.63(19) . . . . ?
C1_5 C2_5 B5_5 B9_5 -64.8(2) . . . . ?
B3_5 C2_5 B5_5 B9_5 2.6(2) . . . . ?
B4_5 C2_5 B5_5 B9_5 39.04(17) . . . . ?
B6_5 C2_5 B5_5 B9_5 -102.25(19) . . . . ?
C3_5 C2_5 B5_5 B6_5 -110.1(2) . . . . ?
C1_5 C2_5 B5_5 B6_5 37.43(16) . . . . ?
B3_5 C2_5 B5_5 B6_5 104.89(19) . . . . ?
B4_5 C2_5 B5_5 B6_5 141.29(18) . . . . ?
B3_5 B4_5 B5_5 C2_5 33.51(16) . . . . ?
B8_5 B4_5 B5_5 C2_5 97.26(18) . . . . ?
B9_5 B4_5 B5_5 C2_5 135.32(18) . . . . ?
C2_5 B4_5 B5_5 B10_5 -97.44(18) . . . . ?
B3_5 B4_5 B5_5 B10_5 -63.9(2) . . . . ?
B8_5 B4_5 B5_5 B10_5 -0.2(2) . . . . ?
B9_5 B4_5 B5_5 B10_5 37.88(17) . . . . ?
C2_5 B4_5 B5_5 B9_5 -135.32(18) . . . . ?
B3_5 B4_5 B5_5 B9_5 -101.81(19) . . . . ?
B8_5 B4_5 B5_5 B9_5 -38.07(17) . . . . ?
C2_5 B4_5 B5_5 B6_5 -34.08(16) . . . . ?
B3_5 B4_5 B5_5 B6_5 -0.6(2) . . . . ?
B8_5 B4_5 B5_5 B6_5 63.2(2) . . . . ?
B9_5 B4_5 B5_5 B6_5 101.24(19) . . . . ?
C3_5 C2_5 B6_5 C1_5 -109.4(2) . . . . ?
B5_5 C2_5 B6_5 C1_5 139.90(17) . . . . ?
B3_5 C2_5 B6_5 C1_5 34.01(16) . . . . ?
B4_5 C2_5 B6_5 C1_5 102.62(18) . . . . ?
C3_5 C2_5 B6_5 B11_5 -147.50(19) . . . . ?
C1_5 C2_5 B6_5 B11_5 -38.11(15) . . . . ?
B5_5 C2_5 B6_5 B11_5 101.79(18) . . . . ?
B3_5 C2_5 B6_5 B11_5 -4.1(2) . . . . ?
B4_5 C2_5 B6_5 B11_5 64.5(2) . . . . ?
C3_5 C2_5 B6_5 B10_5 149.77(19) . . . . ?
C1_5 C2_5 B6_5 B10_5 -100.84(18) . . . . ?
B5_5 C2_5 B6_5 B10_5 39.06(16) . . . . ?
B3_5 C2_5 B6_5 B10_5 -66.8(2) . . . . ?
B4_5 C2_5 B6_5 B10_5 1.8(2) . . . . ?
C3_5 C2_5 B6_5 B5_5 110.7(2) . . . . ?
C1_5 C2_5 B6_5 B5_5 -139.90(17) . . . . ?
B3_5 C2_5 B6_5 B5_5 -105.89(19) . . . . ?
B4_5 C2_5 B6_5 B5_5 -37.29(17) . . . . ?
B1_4 C1_5 B6_5 C2_5 110.3(2) . . . . ?
B7_5 C1_5 B6_5 C2_5 -99.10(18) . . . . ?
B11_5 C1_5 B6_5 C2_5 -136.32(17) . . . . ?
B3_5 C1_5 B6_5 C2_5 -32.77(16) . . . . ?
B1_4 C1_5 B6_5 B11_5 -113.4(2) . . . . ?
C2_5 C1_5 B6_5 B11_5 136.32(17) . . . . ?
B7_5 C1_5 B6_5 B11_5 37.22(17) . . . . ?
B3_5 C1_5 B6_5 B11_5 103.56(18) . . . . ?
B1_4 C1_5 B6_5 B10_5 -152.05(18) . . . . ?
C2_5 C1_5 B6_5 B10_5 97.65(18) . . . . ?
B7_5 C1_5 B6_5 B10_5 -1.5(2) . . . . ?
B11_5 C1_5 B6_5 B10_5 -38.67(16) . . . . ?
B3_5 C1_5 B6_5 B10_5 64.9(2) . . . . ?
B1_4 C1_5 B6_5 B5_5 145.31(18) . . . . ?
C2_5 C1_5 B6_5 B5_5 35.00(15) . . . . ?
B7_5 C1_5 B6_5 B5_5 -64.1(2) . . . . ?
B11_5 C1_5 B6_5 B5_5 -101.32(18) . . . . ?
B3_5 C1_5 B6_5 B5_5 2.2(2) . . . . ?
B10_5 B5_5 B6_5 C2_5 135.17(19) . . . . ?
B4_5 B5_5 B6_5 C2_5 34.15(16) . . . . ?
B9_5 B5_5 B6_5 C2_5 97.27(19) . . . . ?
C2_5 B5_5 B6_5 C1_5 -35.13(15) . . . . ?
B10_5 B5_5 B6_5 C1_5 100.04(19) . . . . ?
B4_5 B5_5 B6_5 C1_5 -1.0(2) . . . . ?
B9_5 B5_5 B6_5 C1_5 62.1(2) . . . . ?
C2_5 B5_5 B6_5 B11_5 -97.66(18) . . . . ?
B10_5 B5_5 B6_5 B11_5 37.51(17) . . . . ?
B4_5 B5_5 B6_5 B11_5 -63.5(2) . . . . ?
B9_5 B5_5 B6_5 B11_5 -0.4(2) . . . . ?
C2_5 B5_5 B6_5 B10_5 -135.17(19) . . . . ?
B4_5 B5_5 B6_5 B10_5 -101.02(19) . . . . ?
B9_5 B5_5 B6_5 B10_5 -37.91(18) . . . . ?
B1_4 C1_5 B7_5 B3_5 -107.4(2) . . . . ?
C2_5 C1_5 B7_5 B3_5 38.57(16) . . . . ?
B6_5 C1_5 B7_5 B3_5 102.81(19) . . . . ?
B11_5 C1_5 B7_5 B3_5 139.84(18) . . . . ?
B1_4 C1_5 B7_5 B11_5 112.7(2) . . . . ?
C2_5 C1_5 B7_5 B11_5 -101.27(18) . . . . ?
B6_5 C1_5 B7_5 B11_5 -37.03(17) . . . . ?
B3_5 C1_5 B7_5 B11_5 -139.84(18) . . . . ?
B1_4 C1_5 B7_5 B8_5 -145.73(19) . . . . ?
C2_5 C1_5 B7_5 B8_5 0.3(2) . . . . ?
B6_5 C1_5 B7_5 B8_5 64.5(2) . . . . ?
B11_5 C1_5 B7_5 B8_5 101.5(2) . . . . ?
B3_5 C1_5 B7_5 B8_5 -38.31(17) . . . . ?
B1_4 C1_5 B7_5 B12_5 151.01(19) . . . . ?
C2_5 C1_5 B7_5 B12_5 -63.0(2) . . . . ?
B6_5 C1_5 B7_5 B12_5 1.2(2) . . . . ?
B11_5 C1_5 B7_5 B12_5 38.27(17) . . . . ?
B3_5 C1_5 B7_5 B12_5 -101.57(19) . . . . ?
C2_5 B4_5 B8_5 B3_5 -38.69(16) . . . . ?
B9_5 B4_5 B8_5 B3_5 -138.26(18) . . . . ?
B5_5 B4_5 B8_5 B3_5 -100.40(19) . . . . ?
C2_5 B4_5 B8_5 B7_5 -1.2(2) . . . . ?
B3_5 B4_5 B8_5 B7_5 37.50(17) . . . . ?
B9_5 B4_5 B8_5 B7_5 -100.8(2) . . . . ?
B5_5 B4_5 B8_5 B7_5 -62.9(2) . . . . ?
C2_5 B4_5 B8_5 B12_5 62.0(2) . . . . ?
B3_5 B4_5 B8_5 B12_5 100.66(19) . . . . ?
B9_5 B4_5 B8_5 B12_5 -37.60(17) . . . . ?
B5_5 B4_5 B8_5 B12_5 0.3(2) . . . . ?
C2_5 B4_5 B8_5 B9_5 99.57(18) . . . . ?
B3_5 B4_5 B8_5 B9_5 138.26(18) . . . . ?
B5_5 B4_5 B8_5 B9_5 37.86(17) . . . . ?
C1_5 B7_5 B8_5 B4_5 0.6(2) . . . . ?
B3_5 B7_5 B8_5 B4_5 -37.60(17) . . . . ?
B11_5 B7_5 B8_5 B4_5 63.1(2) . . . . ?
B12_5 B7_5 B8_5 B4_5 100.3(2) . . . . ?
C1_5 B7_5 B8_5 B3_5 38.19(16) . . . . ?
B11_5 B7_5 B8_5 B3_5 100.67(19) . . . . ?
B12_5 B7_5 B8_5 B3_5 137.93(19) . . . . ?
C1_5 B7_5 B8_5 B12_5 -99.74(19) . . . . ?
B3_5 B7_5 B8_5 B12_5 -137.93(19) . . . . ?
B11_5 B7_5 B8_5 B12_5 -37.26(17) . . . . ?
C1_5 B7_5 B8_5 B9_5 -62.3(2) . . . . ?
B3_5 B7_5 B8_5 B9_5 -100.47(19) . . . . ?
B11_5 B7_5 B8_5 B9_5 0.2(2) . . . . ?
B12_5 B7_5 B8_5 B9_5 37.47(17) . . . . ?
C2_5 B4_5 B9_5 B5_5 38.64(16) . . . . ?
B3_5 B4_5 B9_5 B5_5 100.49(18) . . . . ?
B8_5 B4_5 B9_5 B5_5 138.06(18) . . . . ?
C2_5 B4_5 B9_5 B12_5 -61.8(2) . . . . ?
B3_5 B4_5 B9_5 B12_5 0.0(2) . . . . ?
B8_5 B4_5 B9_5 B12_5 37.61(17) . . . . ?
B5_5 B4_5 B9_5 B12_5 -100.45(19) . . . . ?
C2_5 B4_5 B9_5 B10_5 1.3(2) . . . . ?
B3_5 B4_5 B9_5 B10_5 63.2(2) . . . . ?
B8_5 B4_5 B9_5 B10_5 100.75(19) . . . . ?
B5_5 B4_5 B9_5 B10_5 -37.31(17) . . . . ?
C2_5 B4_5 B9_5 B8_5 -99.43(18) . . . . ?
B3_5 B4_5 B9_5 B8_5 -37.57(17) . . . . ?
B5_5 B4_5 B9_5 B8_5 -138.06(18) . . . . ?
C2_5 B5_5 B9_5 B4_5 -38.61(16) . . . . ?
B10_5 B5_5 B9_5 B4_5 -137.83(18) . . . . ?
B6_5 B5_5 B9_5 B4_5 -100.12(19) . . . . ?
C2_5 B5_5 B9_5 B12_5 61.7(2) . . . . ?
B10_5 B5_5 B9_5 B12_5 -37.51(18) . . . . ?
B4_5 B5_5 B9_5 B12_5 100.3(2) . . . . ?
B6_5 B5_5 B9_5 B12_5 0.2(2) . . . . ?
C2_5 B5_5 B9_5 B10_5 99.22(19) . . . . ?
B4_5 B5_5 B9_5 B10_5 137.83(18) . . . . ?
B6_5 B5_5 B9_5 B10_5 37.71(17) . . . . ?
C2_5 B5_5 B9_5 B8_5 -1.4(2) . . . . ?
B10_5 B5_5 B9_5 B8_5 -100.7(2) . . . . ?
B4_5 B5_5 B9_5 B8_5 37.18(17) . . . . ?
B6_5 B5_5 B9_5 B8_5 -62.9(2) . . . . ?
B3_5 B8_5 B9_5 B4_5 37.19(17) . . . . ?
B7_5 B8_5 B9_5 B4_5 100.19(19) . . . . ?
B12_5 B8_5 B9_5 B4_5 137.69(18) . . . . ?
B4_5 B8_5 B9_5 B5_5 -37.32(17) . . . . ?
B3_5 B8_5 B9_5 B5_5 -0.1(2) . . . . ?
B7_5 B8_5 B9_5 B5_5 62.9(2) . . . . ?
B12_5 B8_5 B9_5 B5_5 100.37(19) . . . . ?
B4_5 B8_5 B9_5 B12_5 -137.69(18) . . . . ?
B3_5 B8_5 B9_5 B12_5 -100.49(19) . . . . ?
B7_5 B8_5 B9_5 B12_5 -37.50(17) . . . . ?
B4_5 B8_5 B9_5 B10_5 -100.10(19) . . . . ?
B3_5 B8_5 B9_5 B10_5 -62.9(2) . . . . ?
B7_5 B8_5 B9_5 B10_5 0.1(2) . . . . ?
B12_5 B8_5 B9_5 B10_5 37.59(17) . . . . ?
C2_5 B5_5 B10_5 B11_5 1.5(2) . . . . ?
B4_5 B5_5 B10_5 B11_5 63.2(2) . . . . ?
B9_5 B5_5 B10_5 B11_5 100.8(2) . . . . ?
B6_5 B5_5 B10_5 B11_5 -37.10(17) . . . . ?
C2_5 B5_5 B10_5 B6_5 38.65(16) . . . . ?
B4_5 B5_5 B10_5 B6_5 100.31(18) . . . . ?
B9_5 B5_5 B10_5 B6_5 137.87(19) . . . . ?
C2_5 B5_5 B10_5 B12_5 -61.6(2) . . . . ?
B4_5 B5_5 B10_5 B12_5 0.0(2) . . . . ?
B9_5 B5_5 B10_5 B12_5 37.60(17) . . . . ?
B6_5 B5_5 B10_5 B12_5 -100.27(19) . . . . ?
C2_5 B5_5 B10_5 B9_5 -99.22(19) . . . . ?
B4_5 B5_5 B10_5 B9_5 -37.56(17) . . . . ?
B6_5 B5_5 B10_5 B9_5 -137.87(19) . . . . ?
C2_5 B6_5 B10_5 B5_5 -38.50(16) . . . . ?
C1_5 B6_5 B10_5 B5_5 -99.89(18) . . . . ?
B11_5 B6_5 B10_5 B5_5 -138.16(18) . . . . ?
C2_5 B6_5 B10_5 B11_5 99.66(18) . . . . ?
C1_5 B6_5 B10_5 B11_5 38.27(16) . . . . ?
B5_5 B6_5 B10_5 B11_5 138.16(18) . . . . ?
C2_5 B6_5 B10_5 B12_5 62.5(2) . . . . ?
C1_5 B6_5 B10_5 B12_5 1.1(2) . . . . ?
B11_5 B6_5 B10_5 B12_5 -37.21(17) . . . . ?
B5_5 B6_5 B10_5 B12_5 100.95(19) . . . . ?
C2_5 B6_5 B10_5 B9_5 -0.8(2) . . . . ?
C1_5 B6_5 B10_5 B9_5 -62.2(2) . . . . ?
B11_5 B6_5 B10_5 B9_5 -100.5(2) . . . . ?
B5_5 B6_5 B10_5 B9_5 37.67(17) . . . . ?
B4_5 B9_5 B10_5 B5_5 37.48(17) . . . . ?
B12_5 B9_5 B10_5 B5_5 137.85(19) . . . . ?
B8_5 B9_5 B10_5 B5_5 100.27(19) . . . . ?
B4_5 B9_5 B10_5 B11_5 -63.1(2) . . . . ?
B5_5 B9_5 B10_5 B11_5 -100.62(19) . . . . ?
B12_5 B9_5 B10_5 B11_5 37.22(17) . . . . ?
B8_5 B9_5 B10_5 B11_5 -0.3(2) . . . . ?
B4_5 B9_5 B10_5 B6_5 -0.3(2) . . . . ?
B5_5 B9_5 B10_5 B6_5 -37.79(17) . . . . ?
B12_5 B9_5 B10_5 B6_5 100.1(2) . . . . ?
B8_5 B9_5 B10_5 B6_5 62.5(2) . . . . ?
B4_5 B9_5 B10_5 B12_5 -100.37(19) . . . . ?
B5_5 B9_5 B10_5 B12_5 -137.85(19) . . . . ?
B8_5 B9_5 B10_5 B12_5 -37.57(17) . . . . ?
B1_4 C1_5 B11_5 B6_5 108.2(2) . . . . ?
C2_5 C1_5 B11_5 B6_5 -39.04(15) . . . . ?
B7_5 C1_5 B11_5 B6_5 -140.32(18) . . . . ?
B3_5 C1_5 B11_5 B6_5 -102.92(18) . . . . ?
B1_4 C1_5 B11_5 B7_5 -111.5(2) . . . . ?
C2_5 C1_5 B11_5 B7_5 101.28(17) . . . . ?
B6_5 C1_5 B11_5 B7_5 140.32(18) . . . . ?
B3_5 C1_5 B11_5 B7_5 37.40(17) . . . . ?
B1_4 C1_5 B11_5 B12_5 -149.83(18) . . . . ?
C2_5 C1_5 B11_5 B12_5 62.9(2) . . . . ?
B7_5 C1_5 B11_5 B12_5 -38.38(17) . . . . ?
B6_5 C1_5 B11_5 B12_5 101.94(19) . . . . ?
B3_5 C1_5 B11_5 B12_5 -1.0(2) . . . . ?
B1_4 C1_5 B11_5 B10_5 146.88(19) . . . . ?
C2_5 C1_5 B11_5 B10_5 -0.4(2) . . . . ?
B7_5 C1_5 B11_5 B10_5 -101.66(19) . . . . ?
B6_5 C1_5 B11_5 B10_5 38.66(17) . . . . ?
B3_5 C1_5 B11_5 B10_5 -64.3(2) . . . . ?
C2_5 B6_5 B11_5 C1_5 37.84(15) . . . . ?
B10_5 B6_5 B11_5 C1_5 136.46(18) . . . . ?
B5_5 B6_5 B11_5 C1_5 99.20(18) . . . . ?
C2_5 B6_5 B11_5 B7_5 2.8(2) . . . . ?
C1_5 B6_5 B11_5 B7_5 -35.06(16) . . . . ?
B10_5 B6_5 B11_5 B7_5 101.40(19) . . . . ?
B5_5 B6_5 B11_5 B7_5 64.1(2) . . . . ?
C2_5 B6_5 B11_5 B12_5 -60.9(2) . . . . ?
C1_5 B6_5 B11_5 B12_5 -98.77(19) . . . . ?
B10_5 B6_5 B11_5 B12_5 37.70(18) . . . . ?
B5_5 B6_5 B11_5 B12_5 0.4(2) . . . . ?
C2_5 B6_5 B11_5 B10_5 -98.62(19) . . . . ?
C1_5 B6_5 B11_5 B10_5 -136.46(18) . . . . ?
B5_5 B6_5 B11_5 B10_5 -37.26(17) . . . . ?
B3_5 B7_5 B11_5 C1_5 -35.86(16) . . . . ?
B8_5 B7_5 B11_5 C1_5 -99.35(19) . . . . ?
B12_5 B7_5 B11_5 C1_5 -136.73(18) . . . . ?
C1_5 B7_5 B11_5 B6_5 35.20(16) . . . . ?
B3_5 B7_5 B11_5 B6_5 -0.7(2) . . . . ?
B8_5 B7_5 B11_5 B6_5 -64.2(2) . . . . ?
B12_5 B7_5 B11_5 B6_5 -101.54(19) . . . . ?
C1_5 B7_5 B11_5 B12_5 136.73(18) . . . . ?
B3_5 B7_5 B11_5 B12_5 100.88(19) . . . . ?
B8_5 B7_5 B11_5 B12_5 37.38(17) . . . . ?
C1_5 B7_5 B11_5 B10_5 98.93(18) . . . . ?
B3_5 B7_5 B11_5 B10_5 63.1(2) . . . . ?
B8_5 B7_5 B11_5 B10_5 -0.4(2) . . . . ?
B12_5 B7_5 B11_5 B10_5 -37.80(17) . . . . ?
B5_5 B10_5 B11_5 C1_5 -0.7(2) . . . . ?
B6_5 B10_5 B11_5 C1_5 -38.21(16) . . . . ?
B12_5 B10_5 B11_5 C1_5 99.91(19) . . . . ?
B9_5 B10_5 B11_5 C1_5 62.6(2) . . . . ?
B5_5 B10_5 B11_5 B6_5 37.47(17) . . . . ?
B12_5 B10_5 B11_5 B6_5 138.12(19) . . . . ?
B9_5 B10_5 B11_5 B6_5 100.85(19) . . . . ?
B5_5 B10_5 B11_5 B7_5 -62.9(2) . . . . ?
B6_5 B10_5 B11_5 B7_5 -100.37(19) . . . . ?
B12_5 B10_5 B11_5 B7_5 37.75(17) . . . . ?
B9_5 B10_5 B11_5 B7_5 0.5(2) . . . . ?
B5_5 B10_5 B11_5 B12_5 -100.7(2) . . . . ?
B6_5 B10_5 B11_5 B12_5 -138.12(19) . . . . ?
B9_5 B10_5 B11_5 B12_5 -37.28(17) . . . . ?
C1_5 B11_5 B12_5 B7_5 37.81(16) . . . . ?
B6_5 B11_5 B12_5 B7_5 100.29(19) . . . . ?
B10_5 B11_5 B12_5 B7_5 137.96(19) . . . . ?
C1_5 B11_5 B12_5 B9_5 -62.8(2) . . . . ?
B6_5 B11_5 B12_5 B9_5 -0.3(2) . . . . ?
B7_5 B11_5 B12_5 B9_5 -100.6(2) . . . . ?
B10_5 B11_5 B12_5 B9_5 37.36(17) . . . . ?
C1_5 B11_5 B12_5 B10_5 -100.15(19) . . . . ?
B6_5 B11_5 B12_5 B10_5 -37.67(17) . . . . ?
B7_5 B11_5 B12_5 B10_5 -137.96(19) . . . . ?
C1_5 B11_5 B12_5 B8_5 0.8(2) . . . . ?
B6_5 B11_5 B12_5 B8_5 63.3(2) . . . . ?
B7_5 B11_5 B12_5 B8_5 -37.03(17) . . . . ?
B10_5 B11_5 B12_5 B8_5 100.93(19) . . . . ?
C1_5 B7_5 B12_5 B11_5 -37.92(16) . . . . ?
B3_5 B7_5 B12_5 B11_5 -100.80(19) . . . . ?
B8_5 B7_5 B12_5 B11_5 -138.41(19) . . . . ?
C1_5 B7_5 B12_5 B9_5 62.9(2) . . . . ?
B3_5 B7_5 B12_5 B9_5 0.0(2) . . . . ?
B11_5 B7_5 B12_5 B9_5 100.8(2) . . . . ?
B8_5 B7_5 B12_5 B9_5 -37.61(17) . . . . ?
C1_5 B7_5 B12_5 B10_5 -0.5(2) . . . . ?
B3_5 B7_5 B12_5 B10_5 -63.4(2) . . . . ?
B11_5 B7_5 B12_5 B10_5 37.39(17) . . . . ?
B8_5 B7_5 B12_5 B10_5 -101.01(19) . . . . ?
C1_5 B7_5 B12_5 B8_5 100.49(19) . . . . ?
B3_5 B7_5 B12_5 B8_5 37.61(17) . . . . ?
B11_5 B7_5 B12_5 B8_5 138.41(19) . . . . ?
B4_5 B9_5 B12_5 B11_5 63.1(2) . . . . ?
B5_5 B9_5 B12_5 B11_5 0.1(2) . . . . ?
B10_5 B9_5 B12_5 B11_5 -37.25(17) . . . . ?
B8_5 B9_5 B12_5 B11_5 100.6(2) . . . . ?
B4_5 B9_5 B12_5 B7_5 0.0(2) . . . . ?
B5_5 B9_5 B12_5 B7_5 -63.1(2) . . . . ?
B10_5 B9_5 B12_5 B7_5 -100.42(19) . . . . ?
B8_5 B9_5 B12_5 B7_5 37.43(17) . . . . ?
B4_5 B9_5 B12_5 B10_5 100.39(19) . . . . ?
B5_5 B9_5 B12_5 B10_5 37.32(17) . . . . ?
B8_5 B9_5 B12_5 B10_5 137.85(18) . . . . ?
B4_5 B9_5 B12_5 B8_5 -37.45(17) . . . . ?
B5_5 B9_5 B12_5 B8_5 -100.53(19) . . . . ?
B10_5 B9_5 B12_5 B8_5 -137.85(18) . . . . ?
B5_5 B10_5 B12_5 B11_5 100.61(19) . . . . ?
B6_5 B10_5 B12_5 B11_5 37.04(17) . . . . ?
B9_5 B10_5 B12_5 B11_5 138.24(18) . . . . ?
B5_5 B10_5 B12_5 B7_5 63.2(2) . . . . ?
B11_5 B10_5 B12_5 B7_5 -37.38(17) . . . . ?
B6_5 B10_5 B12_5 B7_5 -0.3(2) . . . . ?
B9_5 B10_5 B12_5 B7_5 100.9(2) . . . . ?
B5_5 B10_5 B12_5 B9_5 -37.63(17) . . . . ?
B11_5 B10_5 B12_5 B9_5 -138.24(18) . . . . ?
B6_5 B10_5 B12_5 B9_5 -101.20(19) . . . . ?
B5_5 B10_5 B12_5 B8_5 0.1(2) . . . . ?
B11_5 B10_5 B12_5 B8_5 -100.49(19) . . . . ?
B6_5 B10_5 B12_5 B8_5 -63.4(2) . . . . ?
B9_5 B10_5 B12_5 B8_5 37.76(17) . . . . ?
B4_5 B8_5 B12_5 B11_5 -63.5(2) . . . . ?
B3_5 B8_5 B12_5 B11_5 -0.3(2) . . . . ?
B7_5 B8_5 B12_5 B11_5 37.04(17) . . . . ?
B9_5 B8_5 B12_5 B11_5 -100.9(2) . . . . ?
B4_5 B8_5 B12_5 B7_5 -100.49(18) . . . . ?
B3_5 B8_5 B12_5 B7_5 -37.36(17) . . . . ?
B9_5 B8_5 B12_5 B7_5 -137.96(18) . . . . ?
B4_5 B8_5 B12_5 B9_5 37.47(16) . . . . ?
B3_5 B8_5 B12_5 B9_5 100.61(19) . . . . ?
B7_5 B8_5 B12_5 B9_5 137.96(18) . . . . ?
B4_5 B8_5 B12_5 B10_5 -0.2(2) . . . . ?
B3_5 B8_5 B12_5 B10_5 62.9(2) . . . . ?
B7_5 B8_5 B12_5 B10_5 100.25(19) . . . . ?
B9_5 B8_5 B12_5 B10_5 -37.71(17) . . . . ?
C3_5 C2_5 B3_5 C1_5 110.7(2) . . . . ?
B5_5 C2_5 B3_5 C1_5 -103.06(19) . . . . ?
B4_5 C2_5 B3_5 C1_5 -139.53(17) . . . . ?
B6_5 C2_5 B3_5 C1_5 -33.83(16) . . . . ?
C3_5 C2_5 B3_5 B7_5 148.23(18) . . . . ?
C1_5 C2_5 B3_5 B7_5 37.51(15) . . . . ?
B5_5 C2_5 B3_5 B7_5 -65.5(2) . . . . ?
B4_5 C2_5 B3_5 B7_5 -102.02(18) . . . . ?
B6_5 C2_5 B3_5 B7_5 3.7(2) . . . . ?
C3_5 C2_5 B3_5 B4_5 -109.7(2) . . . . ?
C1_5 C2_5 B3_5 B4_5 139.53(17) . . . . ?
B5_5 C2_5 B3_5 B4_5 36.47(18) . . . . ?
B6_5 C2_5 B3_5 B4_5 105.70(19) . . . . ?
C3_5 C2_5 B3_5 B8_5 -148.94(19) . . . . ?
C1_5 C2_5 B3_5 B8_5 100.34(18) . . . . ?
B5_5 C2_5 B3_5 B8_5 -2.7(2) . . . . ?
B4_5 C2_5 B3_5 B8_5 -39.20(17) . . . . ?
B6_5 C2_5 B3_5 B8_5 66.5(2) . . . . ?
B1_4 C1_5 B3_5 C2_5 -110.57(19) . . . . ?
B7_5 C1_5 B3_5 C2_5 136.72(17) . . . . ?
B6_5 C1_5 B3_5 C2_5 32.88(16) . . . . ?
B11_5 C1_5 B3_5 C2_5 99.13(18) . . . . ?
B1_4 C1_5 B3_5 B7_5 112.7(2) . . . . ?
C2_5 C1_5 B3_5 B7_5 -136.72(17) . . . . ?
B6_5 C1_5 B3_5 B7_5 -103.84(19) . . . . ?
B11_5 C1_5 B3_5 B7_5 -37.59(17) . . . . ?
B1_4 C1_5 B3_5 B4_5 -146.04(18) . . . . ?
C2_5 C1_5 B3_5 B4_5 -35.47(15) . . . . ?
B7_5 C1_5 B3_5 B4_5 101.25(19) . . . . ?
B6_5 C1_5 B3_5 B4_5 -2.6(2) . . . . ?
B11_5 C1_5 B3_5 B4_5 63.7(2) . . . . ?
B1_4 C1_5 B3_5 B8_5 151.08(18) . . . . ?
C2_5 C1_5 B3_5 B8_5 -98.35(18) . . . . ?
B7_5 C1_5 B3_5 B8_5 38.37(16) . . . . ?
B6_5 C1_5 B3_5 B8_5 -65.5(2) . . . . ?
B11_5 C1_5 B3_5 B8_5 0.8(2) . . . . ?
C1_5 B7_5 B3_5 C2_5 -37.37(15) . . . . ?
B11_5 B7_5 B3_5 C2_5 -1.7(2) . . . . ?
B8_5 B7_5 B3_5 C2_5 99.44(19) . . . . ?
B12_5 B7_5 B3_5 C2_5 61.7(2) . . . . ?
B11_5 B7_5 B3_5 C1_5 35.65(16) . . . . ?
B8_5 B7_5 B3_5 C1_5 136.81(18) . . . . ?
B12_5 B7_5 B3_5 C1_5 99.09(19) . . . . ?
C1_5 B7_5 B3_5 B4_5 -99.06(18) . . . . ?
B11_5 B7_5 B3_5 B4_5 -63.4(2) . . . . ?
B8_5 B7_5 B3_5 B4_5 37.75(17) . . . . ?
B12_5 B7_5 B3_5 B4_5 0.0(2) . . . . ?
C1_5 B7_5 B3_5 B8_5 -136.81(18) . . . . ?
B11_5 B7_5 B3_5 B8_5 -101.17(19) . . . . ?
B12_5 B7_5 B3_5 B8_5 -37.73(18) . . . . ?
B8_5 B4_5 B3_5 C2_5 -135.30(19) . . . . ?
B9_5 B4_5 B3_5 C2_5 -97.43(19) . . . . ?
B5_5 B4_5 B3_5 C2_5 -33.46(16) . . . . ?
C2_5 B4_5 B3_5 C1_5 35.35(15) . . . . ?
B8_5 B4_5 B3_5 C1_5 -99.95(19) . . . . ?
B9_5 B4_5 B3_5 C1_5 -62.1(2) . . . . ?
B5_5 B4_5 B3_5 C1_5 1.9(2) . . . . ?
C2_5 B4_5 B3_5 B7_5 97.40(18) . . . . ?
B8_5 B4_5 B3_5 B7_5 -37.91(17) . . . . ?
B9_5 B4_5 B3_5 B7_5 0.0(2) . . . . ?
B5_5 B4_5 B3_5 B7_5 63.9(2) . . . . ?
C2_5 B4_5 B3_5 B8_5 135.30(19) . . . . ?
B9_5 B4_5 B3_5 B8_5 37.87(17) . . . . ?
B5_5 B4_5 B3_5 B8_5 101.8(2) . . . . ?
B4_5 B8_5 B3_5 C2_5 38.70(16) . . . . ?
B7_5 B8_5 B3_5 C2_5 -99.02(18) . . . . ?
B12_5 B8_5 B3_5 C2_5 -61.5(2) . . . . ?
B9_5 B8_5 B3_5 C2_5 1.6(2) . . . . ?
B4_5 B8_5 B3_5 C1_5 99.98(18) . . . . ?
B7_5 B8_5 B3_5 C1_5 -37.74(16) . . . . ?
B12_5 B8_5 B3_5 C1_5 -0.3(2) . . . . ?
B9_5 B8_5 B3_5 C1_5 62.9(2) . . . . ?
B4_5 B8_5 B3_5 B7_5 137.72(19) . . . . ?
B12_5 B8_5 B3_5 B7_5 37.48(17) . . . . ?
B9_5 B8_5 B3_5 B7_5 100.7(2) . . . . ?
B7_5 B8_5 B3_5 B4_5 -137.72(19) . . . . ?
B12_5 B8_5 B3_5 B4_5 -100.2(2) . . . . ?
B9_5 B8_5 B3_5 B4_5 -37.06(17) . . . . ?
C1_4 B1_4 N1_6 C2_6 -38.7(3) . . . . ?
C12_4 B1_4 N1_6 C2_6 -147.0(2) . . . . ?
C1_5 B1_4 N1_6 C2_6 85.1(2) . . . . ?
C1_4 B1_4 N1_6 C6_6 144.9(2) . . . . ?
C12_4 B1_4 N1_6 C6_6 36.6(3) . . . . ?
C1_5 B1_4 N1_6 C6_6 -91.3(2) . . . . ?
C6_6 N1_6 C2_6 C3_6 1.7(3) . . . . ?
B1_4 N1_6 C2_6 C3_6 -174.7(2) . . . . ?
N1_6 C2_6 C3_6 C4_6 -1.1(4) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.7(4) . . . . ?
C3_6 C4_6 C5_6 C6_6 1.9(4) . . . . ?
C2_6 N1_6 C6_6 C5_6 -0.5(3) . . . . ?
B1_4 N1_6 C6_6 C5_6 176.0(2) . . . . ?
C4_6 C5_6 C6_6 N1_6 -1.4(4) . . . . ?
C6_7 C1_7 C2_7 C3_7 -2.2(5) . . . . ?
C1_7 C2_7 C3_7 C4_7 1.5(6) . . . . ?
C2_7 C3_7 C4_7 C5_7 -0.1(7) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.5(6) . . . . ?
C2_7 C1_7 C6_7 C5_7 1.7(6) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.4(6) . . . . ?
C6_8 C1_8 C2_8 C3_8 0.4(4) . . . . ?
C1_8 C2_8 C3_8 C4_8 -0.6(4) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.2(4) . . . . ?
C3_8 C4_8 C5_8 C6_8 0.3(4) . . . . ?
C2_8 C1_8 C6_8 C5_8 0.2(4) . . . . ?
C4_8 C5_8 C6_8 C1_8 -0.5(4) . . . . ?
C6_9 C1_9 C2_9 C3_9 -1.0(11) . . . . ?
C1_9 C2_9 C3_9 C4_9 1.1(12) . . . . ?
C2_9 C3_9 C4_9 C5_9 0.4(12) . . . . ?
C3_9 C4_9 C5_9 C6_9 -2.0(11) . . . . ?
C2_9 C1_9 C6_9 C5_9 -0.6(10) . . . . ?
C4_9 C5_9 C6_9 C1_9 2.2(10) . . . . ?
C6_10 C1_10 C2_10 C3_10 9(2) . . . . ?
C1_10 C2_10 C3_10 C4_10 -3(2) . . . . ?
C2_10 C3_10 C4_10 C5_10 -12(3) . . . . ?
C3_10 C4_10 C5_10 C6_10 19(3) . . . . ?
C4_10 C5_10 C6_10 C1_10 -12(3) . . . . ?
C2_10 C1_10 C6_10 C5_10 -2(3) . . . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.038


