#------------------------------------------------------------------------------
#$Date: 2022-06-29 01:51:08 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276371 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710620.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710620
loop_
_publ_author_name
'Duttwyler, Simon'
'Liu, Fan'
'Chen, Tao'
'Zhang, Kang'
'Jiang, Tao'
'Liu, Jiyong'
_publ_section_title
;
 Sonogashira Coupling of the Ethynyl Monocarborane [CB11H11-12-CCH]--
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01048H
_journal_year                    2022
_chemical_formula_moiety         'C10 H16 B11 O, C8 H20 N'
_chemical_formula_sum            'C18 H36 B11 N O'
_chemical_formula_weight         401.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.711(4)
_cell_angle_beta                 92.228(4)
_cell_angle_gamma                107.742(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4648(10)
_cell_length_b                   11.1951(12)
_cell_length_c                   12.0223(13)
_cell_measurement_reflns_used    6797
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.26
_cell_volume                     1206.4(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21627
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.159
_diffrn_reflns_theta_min         2.264
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.8684.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0720P)²+0.3276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1532
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3873
_reflns_number_total             5260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01048h2.cif
_cod_data_source_block           mo_210508_lf_175_0m
_cod_database_code               7710620
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.976
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C)
2.d Boron cage BH refined with riding coordinates:
 C1(H1), B1(H1A), B2(H2), B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7), B8(H8A),
 B9(H9A), B10(H10A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O002 O 0.76406(16) 0.71778(12) 0.43514(15) 0.0537(4) Uani 1 1 d . . . . .
C1 C 0.15221(19) -0.42112(15) 0.12212(14) 0.0312(4) Uani 1 1 d . . . . .
H1 H 0.097434 -0.521822 0.088707 0.037 Uiso 1 1 calc R . . . .
C2 C 0.38103(18) 0.01135(15) 0.25785(14) 0.0298(4) Uani 1 1 d . . . . .
C3 C 0.43441(18) 0.12320(15) 0.28024(15) 0.0301(4) Uani 1 1 d . . . . .
C4 C 0.50525(17) 0.25772(14) 0.29993(15) 0.0282(4) Uani 1 1 d . . . . .
C5 C 0.53944(18) 0.31883(15) 0.40816(15) 0.0322(4) Uani 1 1 d . . . . .
H5 H 0.510313 0.272518 0.470662 0.039 Uiso 1 1 calc R . . . .
C6 C 0.61560(18) 0.44662(15) 0.42481(16) 0.0334(4) Uani 1 1 d . . . . .
H6 H 0.640288 0.487381 0.498610 0.040 Uiso 1 1 calc R . . . .
C7 C 0.65600(18) 0.51539(15) 0.33320(16) 0.0333(4) Uani 1 1 d . . . . .
C8 C 0.62175(19) 0.45543(16) 0.22583(16) 0.0369(4) Uani 1 1 d . . . . .
H8 H 0.649861 0.502411 0.163572 0.044 Uiso 1 1 calc R . . . .
C9 C 0.54636(19) 0.32669(16) 0.20823(16) 0.0345(4) Uani 1 1 d . . . . .
H9 H 0.523040 0.286050 0.134311 0.041 Uiso 1 1 calc R . . . .
C10 C 0.7347(2) 0.65212(17) 0.34697(19) 0.0422(5) Uani 1 1 d . . . . .
H10 H 0.764715 0.691896 0.281204 0.051 Uiso 1 1 calc R . . . .
B1 B 0.1877(2) -0.31108(18) 0.02836(17) 0.0311(4) Uani 1 1 d . . . . .
H1A H 0.160495 -0.331897 -0.064079 0.037 Uiso 1 1 calc R . . . .
B2 B 0.0460(2) -0.32195(17) 0.12385(17) 0.0307(4) Uani 1 1 d . . . . .
H2 H -0.074276 -0.349593 0.094100 0.037 Uiso 1 1 calc R . . . .
B3 B 0.1047(2) -0.37201(17) 0.24907(17) 0.0329(4) Uani 1 1 d . . . . .
H3 H 0.022815 -0.432880 0.301810 0.039 Uiso 1 1 calc R . . . .
B4 B 0.2819(2) -0.39162(18) 0.23140(17) 0.0337(4) Uani 1 1 d . . . . .
H4 H 0.316609 -0.465370 0.272552 0.040 Uiso 1 1 calc R . . . .
B5 B 0.3335(2) -0.35393(17) 0.09533(17) 0.0321(4) Uani 1 1 d . . . . .
H5A H 0.402213 -0.402774 0.046985 0.039 Uiso 1 1 calc R . . . .
B6 B 0.3509(2) -0.19239(17) 0.08597(17) 0.0307(4) Uani 1 1 d . . . . .
H6A H 0.432331 -0.132913 0.032037 0.037 Uiso 1 1 calc R . . . .
B7 B 0.1727(2) -0.17319(17) 0.10432(16) 0.0284(4) Uani 1 1 d . . . . .
H7 H 0.136591 -0.100736 0.062166 0.034 Uiso 1 1 calc R . . . .
B8 B 0.1206(2) -0.21152(16) 0.24143(16) 0.0283(4) Uani 1 1 d . . . . .
H8A H 0.050178 -0.164636 0.290087 0.034 Uiso 1 1 calc R . . . .
B9 B 0.2675(2) -0.25472(17) 0.30802(17) 0.0301(4) Uani 1 1 d . . . . .
H9A H 0.294408 -0.236138 0.400591 0.036 Uiso 1 1 calc R . . . .
B10 B 0.4092(2) -0.24319(17) 0.21230(17) 0.0318(4) Uani 1 1 d . . . . .
H10A H 0.529445 -0.216917 0.241688 0.038 Uiso 1 1 calc R . . . .
B11 B 0.3092(2) -0.13040(16) 0.21812(16) 0.0277(4) Uani 1 1 d . . . . .
N1 N 0.90405(14) 0.12247(12) 0.29341(12) 0.0288(3) Uani 1 1 d . . . . .
C11 C 0.8753(2) 0.24683(16) 0.32622(16) 0.0359(4) Uani 1 1 d . . . . .
H11A H 0.891225 0.296756 0.260985 0.043 Uiso 1 1 calc R . . . .
H11B H 0.769354 0.228314 0.342279 0.043 Uiso 1 1 calc R . . . .
C12 C 0.9684(2) 0.32711(18) 0.42505(17) 0.0457(5) Uani 1 1 d . . . . .
H12A H 1.073510 0.350850 0.408927 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.953421 0.279552 0.490804 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.938990 0.403307 0.439881 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.8795(2) 0.04063(17) 0.39048(16) 0.0366(4) Uani 1 1 d . . . . .
H13A H 0.900148 -0.038755 0.366294 0.044 Uiso 1 1 calc R . . . .
H13B H 0.953211 0.084791 0.452777 0.044 Uiso 1 1 calc R . . . .
C14 C 0.7263(2) 0.00756(18) 0.43472(17) 0.0426(5) Uani 1 1 d . . . . .
H14A H 0.652400 -0.041300 0.375461 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.703931 0.085122 0.459177 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.723402 -0.042557 0.498194 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.79644(18) 0.05981(16) 0.19396(15) 0.0317(4) Uani 1 1 d . . . . .
H15A H 0.693991 0.041759 0.218439 0.038 Uiso 1 1 calc R . . . .
H15B H 0.808071 0.120424 0.136895 0.038 Uiso 1 1 calc R . . . .
C16 C 0.8134(2) -0.06086(17) 0.13945(18) 0.0425(4) Uani 1 1 d . . . . .
H16A H 0.736459 -0.095619 0.078349 0.064 Uiso 1 1 calc GR . . . .
H16B H 0.803059 -0.121841 0.194974 0.064 Uiso 1 1 calc GR . . . .
H16C H 0.911794 -0.043509 0.109619 0.064 Uiso 1 1 calc GR . . . .
C17 C 1.06406(18) 0.14332(17) 0.26527(16) 0.0353(4) Uani 1 1 d . . . . .
H17A H 1.129703 0.183446 0.332939 0.042 Uiso 1 1 calc R . . . .
H17B H 1.078064 0.060182 0.245909 0.042 Uiso 1 1 calc R . . . .
C18 C 1.1133(2) 0.22382(19) 0.17020(18) 0.0444(5) Uani 1 1 d . . . . .
H18A H 1.047809 0.186318 0.102960 0.067 Uiso 1 1 calc GR . . . .
H18B H 1.215752 0.228408 0.155250 0.067 Uiso 1 1 calc GR . . . .
H18C H 1.108128 0.308845 0.190820 0.067 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 C1 H1 117.5 . . ?
B1 C1 B2 62.92(11) . . ?
B1 C1 B5 62.86(11) . . ?
B2 C1 H1 117.5 . . ?
B3 C1 H1 117.6 . . ?
B3 C1 B1 114.95(13) . . ?
B3 C1 B2 62.71(11) . . ?
B3 C1 B5 114.86(13) . . ?
B4 C1 H1 117.6 . . ?
B4 C1 B1 114.91(14) . . ?
B4 C1 B2 114.88(13) . . ?
B4 C1 B3 62.83(11) . . ?
B4 C1 B5 62.69(11) . . ?
B5 C1 H1 117.6 . . ?
B5 C1 B2 115.01(12) . . ?
C3 C2 B11 174.85(18) . . ?
C2 C3 C4 175.66(17) . . ?
C5 C4 C3 121.54(15) . . ?
C5 C4 C9 119.59(15) . . ?
C9 C4 C3 118.80(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.35(16) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.98(17) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C10 121.81(18) . . ?
C8 C7 C6 119.88(16) . . ?
C8 C7 C10 118.30(17) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.57(16) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 120.2 . . ?
C8 C9 C4 119.62(17) . . ?
C8 C9 H9 120.2 . . ?
O002 C10 C7 125.4(2) . . ?
O002 C10 H10 117.3 . . ?
C7 C10 H10 117.3 . . ?
C1 B1 H1A 125.0 . . ?
C1 B1 B2 58.67(10) . . ?
C1 B1 B5 58.59(10) . . ?
C1 B1 B6 104.77(14) . . ?
C1 B1 B7 104.40(13) . . ?
B2 B1 H1A 121.5 . . ?
B5 B1 H1A 121.4 . . ?
B5 B1 B2 108.00(14) . . ?
B6 B1 H1A 122.1 . . ?
B6 B1 B2 108.25(14) . . ?
B6 B1 B5 60.09(11) . . ?
B6 B1 B7 60.37(10) . . ?
B7 B1 H1A 122.4 . . ?
B7 B1 B2 59.72(10) . . ?
B7 B1 B5 108.13(14) . . ?
C1 B2 B1 58.41(10) . . ?
C1 B2 H2 125.2 . . ?
C1 B2 B3 58.46(10) . . ?
C1 B2 B7 104.36(13) . . ?
C1 B2 B8 104.47(13) . . ?
B1 B2 H2 121.5 . . ?
B3 B2 B1 107.73(13) . . ?
B3 B2 H2 121.6 . . ?
B7 B2 B1 59.93(10) . . ?
B7 B2 H2 122.2 . . ?
B7 B2 B3 108.14(14) . . ?
B8 B2 B1 108.43(13) . . ?
B8 B2 H2 122.1 . . ?
B8 B2 B3 59.81(11) . . ?
B8 B2 B7 60.66(10) . . ?
C1 B3 B2 58.83(10) . . ?
C1 B3 H3 124.9 . . ?
C1 B3 B4 58.57(11) . . ?
C1 B3 B8 104.82(13) . . ?
C1 B3 B9 104.55(13) . . ?
B2 B3 H3 121.3 . . ?
B4 B3 B2 108.17(14) . . ?
B4 B3 H3 121.4 . . ?
B8 B3 B2 59.90(11) . . ?
B8 B3 H3 122.0 . . ?
B8 B3 B4 108.48(13) . . ?
B8 B3 B9 60.73(10) . . ?
B9 B3 B2 108.43(13) . . ?
B9 B3 H3 122.2 . . ?
B9 B3 B4 59.80(11) . . ?
C1 B4 B3 58.61(11) . . ?
C1 B4 H4 124.9 . . ?
C1 B4 B5 58.74(11) . . ?
C1 B4 B9 104.69(13) . . ?
C1 B4 B10 104.61(13) . . ?
B3 B4 H4 121.4 . . ?
B5 B4 B3 108.13(13) . . ?
B5 B4 H4 121.4 . . ?
B9 B4 B3 59.94(11) . . ?
B9 B4 H4 122.1 . . ?
B9 B4 B5 108.42(13) . . ?
B9 B4 B10 60.56(11) . . ?
B10 B4 B3 108.30(13) . . ?
B10 B4 H4 122.2 . . ?
B10 B4 B5 59.85(11) . . ?
C1 B5 B1 58.55(10) . . ?
C1 B5 B4 58.56(11) . . ?
C1 B5 H5A 125.1 . . ?
C1 B5 B6 104.54(12) . . ?
C1 B5 B10 104.57(13) . . ?
B1 B5 H5A 121.5 . . ?
B1 B5 B6 59.84(11) . . ?
B4 B5 B1 107.96(14) . . ?
B4 B5 H5A 121.4 . . ?
B4 B5 B6 108.44(14) . . ?
B6 B5 H5A 122.1 . . ?
B10 B5 B1 108.28(13) . . ?
B10 B5 B4 59.98(11) . . ?
B10 B5 H5A 122.1 . . ?
B10 B5 B6 60.62(11) . . ?
B1 B6 B5 60.07(11) . . ?
B1 B6 H6A 122.0 . . ?
B1 B6 B7 59.83(11) . . ?
B1 B6 B10 107.47(13) . . ?
B1 B6 B11 107.39(13) . . ?
B5 B6 H6A 122.0 . . ?
B5 B6 B7 107.69(13) . . ?
B5 B6 B10 59.37(11) . . ?
B5 B6 B11 107.42(13) . . ?
B7 B6 H6A 122.0 . . ?
B7 B6 B10 107.64(13) . . ?
B7 B6 B11 59.57(10) . . ?
B10 B6 H6A 122.0 . . ?
B11 B6 H6A 122.0 . . ?
B11 B6 B10 60.15(10) . . ?
B1 B7 B6 59.80(11) . . ?
B1 B7 H7 121.8 . . ?
B1 B7 B8 107.92(12) . . ?
B2 B7 B1 60.34(11) . . ?
B2 B7 B6 108.29(13) . . ?
B2 B7 H7 121.7 . . ?
B2 B7 B8 59.61(11) . . ?
B2 B7 B11 107.90(13) . . ?
B6 B7 H7 121.4 . . ?
B6 B7 B8 108.39(13) . . ?
B8 B7 H7 121.7 . . ?
B11 B7 B1 107.95(12) . . ?
B11 B7 B6 60.32(11) . . ?
B11 B7 H7 121.7 . . ?
B11 B7 B8 60.12(10) . . ?
B2 B8 B7 59.72(10) . . ?
B2 B8 H8A 121.8 . . ?
B2 B8 B9 107.91(13) . . ?
B2 B8 B11 107.55(13) . . ?
B3 B8 B2 60.29(11) . . ?
B3 B8 B7 107.78(13) . . ?
B3 B8 H8A 121.8 . . ?
B3 B8 B9 59.69(11) . . ?
B3 B8 B11 107.77(13) . . ?
B7 B8 H8A 122.1 . . ?
B7 B8 B9 107.67(13) . . ?
B9 B8 H8A 121.8 . . ?
B11 B8 B7 59.58(10) . . ?
B11 B8 H8A 121.9 . . ?
B11 B8 B9 60.17(10) . . ?
B3 B9 B8 59.58(11) . . ?
B3 B9 H9A 122.0 . . ?
B3 B9 B10 107.94(14) . . ?
B3 B9 B11 107.41(13) . . ?
B4 B9 B3 60.26(11) . . ?
B4 B9 B8 107.93(14) . . ?
B4 B9 H9A 121.7 . . ?
B4 B9 B10 59.79(11) . . ?
B4 B9 B11 107.82(14) . . ?
B8 B9 H9A 121.8 . . ?
B8 B9 B11 59.82(10) . . ?
B10 B9 B8 108.11(13) . . ?
B10 B9 H9A 121.6 . . ?
B10 B9 B11 60.22(10) . . ?
B11 B9 H9A 121.9 . . ?
B4 B10 B6 108.11(14) . . ?
B4 B10 B9 59.65(11) . . ?
B4 B10 H10A 121.9 . . ?
B4 B10 B11 107.62(13) . . ?
B5 B10 B4 60.17(11) . . ?
B5 B10 B6 60.01(11) . . ?
B5 B10 B9 107.95(13) . . ?
B5 B10 H10A 121.7 . . ?
B5 B10 B11 107.72(13) . . ?
B6 B10 H10A 121.6 . . ?
B6 B10 B11 59.88(10) . . ?
B9 B10 B6 108.18(13) . . ?
B9 B10 H10A 121.7 . . ?
B9 B10 B11 60.11(10) . . ?
B11 B10 H10A 122.0 . . ?
C2 B11 B6 119.63(14) . . ?
C2 B11 B7 118.47(13) . . ?
C2 B11 B8 121.50(13) . . ?
C2 B11 B9 124.94(15) . . ?
C2 B11 B10 123.84(14) . . ?
B6 B11 B9 107.90(13) . . ?
B6 B11 B10 59.97(11) . . ?
B7 B11 B6 60.11(11) . . ?
B7 B11 B8 60.30(10) . . ?
B7 B11 B9 108.12(13) . . ?
B7 B11 B10 107.93(13) . . ?
B8 B11 B6 108.37(13) . . ?
B8 B11 B9 60.01(10) . . ?
B8 B11 B10 107.82(12) . . ?
B9 B11 B10 59.67(10) . . ?
C11 N1 C13 110.63(13) . . ?
C15 N1 C11 105.98(12) . . ?
C15 N1 C13 111.29(13) . . ?
C15 N1 C17 111.61(13) . . ?
C17 N1 C11 111.33(13) . . ?
C17 N1 C13 106.09(12) . . ?
N1 C11 H11A 108.2 . . ?
N1 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 N1 116.34(14) . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 108.3 . . ?
N1 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 N1 116.03(14) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.3 . . ?
N1 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 N1 115.79(14) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 108.5 . . ?
N1 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 N1 115.11(13) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O002 C10 1.211(3) . ?
C1 H1 1.1200 . ?
C1 B1 1.705(2) . ?
C1 B2 1.710(2) . ?
C1 B3 1.703(3) . ?
C1 B4 1.702(3) . ?
C1 B5 1.705(3) . ?
C2 C3 1.202(2) . ?
C2 B11 1.550(2) . ?
C3 C4 1.445(2) . ?
C4 C5 1.397(2) . ?
C4 C9 1.398(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(2) . ?
C7 C8 1.384(3) . ?
C7 C10 1.476(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
B1 H1A 1.1200 . ?
B1 B2 1.782(3) . ?
B1 B5 1.778(3) . ?
B1 B6 1.774(3) . ?
B1 B7 1.775(3) . ?
B2 H2 1.1200 . ?
B2 B3 1.776(3) . ?
B2 B7 1.771(3) . ?
B2 B8 1.769(3) . ?
B3 H3 1.1200 . ?
B3 B4 1.775(3) . ?
B3 B8 1.767(2) . ?
B3 B9 1.769(3) . ?
B4 H4 1.1200 . ?
B4 B5 1.773(3) . ?
B4 B9 1.767(3) . ?
B4 B10 1.769(3) . ?
B5 H5A 1.1200 . ?
B5 B6 1.779(3) . ?
B5 B10 1.767(3) . ?
B6 H6A 1.1200 . ?
B6 B7 1.784(3) . ?
B6 B10 1.789(3) . ?
B6 B11 1.788(3) . ?
B7 H7 1.1200 . ?
B7 B8 1.788(3) . ?
B7 B11 1.774(3) . ?
B8 H8A 1.1200 . ?
B8 B9 1.788(3) . ?
B8 B11 1.784(3) . ?
B9 H9A 1.1200 . ?
B9 B10 1.783(3) . ?
B9 B11 1.791(3) . ?
B10 H10A 1.1200 . ?
B10 B11 1.793(2) . ?
N1 C11 1.522(2) . ?
N1 C13 1.524(2) . ?
N1 C15 1.514(2) . ?
N1 C17 1.517(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.502(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.513(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B1 B2 B3 32.72(12) . . . . ?
C1 B1 B2 B7 133.83(14) . . . . ?
C1 B1 B2 B8 95.98(14) . . . . ?
C1 B1 B5 B4 -32.77(13) . . . . ?
C1 B1 B5 B6 -134.09(14) . . . . ?
C1 B1 B5 B10 -96.23(14) . . . . ?
C1 B1 B6 B5 39.34(12) . . . . ?
C1 B1 B6 B7 -98.39(14) . . . . ?
C1 B1 B6 B10 2.24(16) . . . . ?
C1 B1 B6 B11 -61.13(15) . . . . ?
C1 B1 B7 B2 -39.51(12) . . . . ?
C1 B1 B7 B6 99.01(14) . . . . ?
C1 B1 B7 B8 -2.26(17) . . . . ?
C1 B1 B7 B11 61.28(16) . . . . ?
C1 B2 B3 B4 32.85(12) . . . . ?
C1 B2 B3 B8 134.12(13) . . . . ?
C1 B2 B3 B9 96.19(14) . . . . ?
C1 B2 B7 B1 39.37(12) . . . . ?
C1 B2 B7 B6 2.30(17) . . . . ?
C1 B2 B7 B8 -98.74(14) . . . . ?
C1 B2 B7 B11 -61.51(16) . . . . ?
C1 B2 B8 B3 -39.19(12) . . . . ?
C1 B2 B8 B7 98.56(13) . . . . ?
C1 B2 B8 B9 -1.86(16) . . . . ?
C1 B2 B8 B11 61.65(15) . . . . ?
C1 B3 B4 B5 32.92(12) . . . . ?
C1 B3 B4 B9 134.13(13) . . . . ?
C1 B3 B4 B10 96.28(15) . . . . ?
C1 B3 B8 B2 39.45(12) . . . . ?
C1 B3 B8 B7 1.87(17) . . . . ?
C1 B3 B8 B9 -98.60(14) . . . . ?
C1 B3 B8 B11 -61.02(17) . . . . ?
C1 B3 B9 B4 -39.25(12) . . . . ?
C1 B3 B9 B8 99.06(14) . . . . ?
C1 B3 B9 B10 -1.82(16) . . . . ?
C1 B3 B9 B11 61.72(15) . . . . ?
C1 B4 B5 B1 32.77(12) . . . . ?
C1 B4 B5 B6 96.11(14) . . . . ?
C1 B4 B5 B10 133.93(13) . . . . ?
C1 B4 B9 B3 39.30(12) . . . . ?
C1 B4 B9 B8 2.22(17) . . . . ?
C1 B4 B9 B10 -98.71(14) . . . . ?
C1 B4 B9 B11 -60.97(16) . . . . ?
C1 B4 B10 B5 -39.51(12) . . . . ?
C1 B4 B10 B6 -2.05(17) . . . . ?
C1 B4 B10 B9 98.85(14) . . . . ?
C1 B4 B10 B11 61.21(17) . . . . ?
C1 B5 B6 B1 -39.28(12) . . . . ?
C1 B5 B6 B7 -1.67(18) . . . . ?
C1 B5 B6 B10 98.75(14) . . . . ?
C1 B5 B6 B11 61.14(16) . . . . ?
C1 B5 B10 B4 39.42(12) . . . . ?
C1 B5 B10 B6 -98.71(13) . . . . ?
C1 B5 B10 B9 2.35(16) . . . . ?
C1 B5 B10 B11 -61.13(16) . . . . ?
C3 C4 C5 C6 176.00(14) . . . . ?
C3 C4 C9 C8 -176.67(15) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C5 C4 C9 C8 0.4(2) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C5 C6 C7 C10 178.82(15) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C10 O002 -4.2(3) . . . . ?
C7 C8 C9 C4 -0.1(3) . . . . ?
C8 C7 C10 O002 175.58(17) . . . . ?
C9 C4 C5 C6 -1.0(2) . . . . ?
C10 C7 C8 C9 -179.41(15) . . . . ?
B1 C1 B2 B3 -142.84(14) . . . . ?
B1 C1 B2 B7 -40.13(13) . . . . ?
B1 C1 B2 B8 -102.98(14) . . . . ?
B1 C1 B3 B2 36.38(14) . . . . ?
B1 C1 B3 B4 -106.46(15) . . . . ?
B1 C1 B3 B8 -3.59(19) . . . . ?
B1 C1 B3 B9 -66.60(17) . . . . ?
B1 C1 B4 B3 106.53(15) . . . . ?
B1 C1 B4 B5 -36.31(13) . . . . ?
B1 C1 B4 B9 66.57(17) . . . . ?
B1 C1 B4 B10 3.75(18) . . . . ?
B1 C1 B5 B4 142.88(14) . . . . ?
B1 C1 B5 B6 39.91(13) . . . . ?
B1 C1 B5 B10 102.77(14) . . . . ?
B1 B2 B3 C1 -32.70(12) . . . . ?
B1 B2 B3 B4 0.15(18) . . . . ?
B1 B2 B3 B8 101.42(14) . . . . ?
B1 B2 B3 B9 63.50(16) . . . . ?
B1 B2 B7 B6 -37.07(13) . . . . ?
B1 B2 B7 B8 -138.11(13) . . . . ?
B1 B2 B7 B11 -100.88(14) . . . . ?
B1 B2 B8 B3 -100.22(14) . . . . ?
B1 B2 B8 B7 37.53(12) . . . . ?
B1 B2 B8 B9 -62.89(16) . . . . ?
B1 B2 B8 B11 0.62(16) . . . . ?
B1 B5 B6 B7 37.61(13) . . . . ?
B1 B5 B6 B10 138.03(14) . . . . ?
B1 B5 B6 B11 100.41(14) . . . . ?
B1 B5 B10 B4 100.61(14) . . . . ?
B1 B5 B10 B6 -37.51(12) . . . . ?
B1 B5 B10 B9 63.54(16) . . . . ?
B1 B5 B10 B11 0.06(18) . . . . ?
B1 B6 B7 B2 37.31(13) . . . . ?
B1 B6 B7 B8 100.47(14) . . . . ?
B1 B6 B7 B11 137.92(13) . . . . ?
B1 B6 B10 B4 -0.12(17) . . . . ?
B1 B6 B10 B5 37.41(12) . . . . ?
B1 B6 B10 B9 -63.24(16) . . . . ?
B1 B6 B10 B11 -100.40(14) . . . . ?
B1 B6 B11 C2 -145.17(14) . . . . ?
B1 B6 B11 B7 -37.38(12) . . . . ?
B1 B6 B11 B8 0.15(16) . . . . ?
B1 B6 B11 B9 63.64(16) . . . . ?
B1 B6 B11 B10 100.55(14) . . . . ?
B1 B7 B8 B2 -37.58(12) . . . . ?
B1 B7 B8 B3 0.25(17) . . . . ?
B1 B7 B8 B9 63.24(16) . . . . ?
B1 B7 B8 B11 100.82(13) . . . . ?
B1 B7 B11 C2 147.20(14) . . . . ?
B1 B7 B11 B6 37.50(12) . . . . ?
B1 B7 B11 B8 -100.78(13) . . . . ?
B1 B7 B11 B9 -63.16(16) . . . . ?
B1 B7 B11 B10 -0.07(17) . . . . ?
B2 C1 B1 B5 142.72(14) . . . . ?
B2 C1 B1 B6 102.63(14) . . . . ?
B2 C1 B1 B7 40.03(12) . . . . ?
B2 C1 B3 B4 -142.84(14) . . . . ?
B2 C1 B3 B8 -39.98(12) . . . . ?
B2 C1 B3 B9 -102.99(13) . . . . ?
B2 C1 B4 B3 36.28(13) . . . . ?
B2 C1 B4 B5 -106.56(15) . . . . ?
B2 C1 B4 B9 -3.68(18) . . . . ?
B2 C1 B4 B10 -66.50(17) . . . . ?
B2 C1 B5 B1 -36.52(14) . . . . ?
B2 C1 B5 B4 106.36(15) . . . . ?
B2 C1 B5 B6 3.39(19) . . . . ?
B2 C1 B5 B10 66.24(17) . . . . ?
B2 B1 B5 C1 32.96(12) . . . . ?
B2 B1 B5 B4 0.19(18) . . . . ?
B2 B1 B5 B6 -101.12(14) . . . . ?
B2 B1 B5 B10 -63.27(17) . . . . ?
B2 B1 B6 B5 100.71(14) . . . . ?
B2 B1 B6 B7 -37.03(12) . . . . ?
B2 B1 B6 B10 63.60(15) . . . . ?
B2 B1 B6 B11 0.23(17) . . . . ?
B2 B1 B7 B6 138.53(14) . . . . ?
B2 B1 B7 B8 37.25(12) . . . . ?
B2 B1 B7 B11 100.79(14) . . . . ?
B2 B3 B4 C1 -32.95(12) . . . . ?
B2 B3 B4 B5 -0.04(18) . . . . ?
B2 B3 B4 B9 101.18(14) . . . . ?
B2 B3 B4 B10 63.33(17) . . . . ?
B2 B3 B8 B7 -37.57(12) . . . . ?
B2 B3 B8 B9 -138.05(14) . . . . ?
B2 B3 B8 B11 -100.47(14) . . . . ?
B2 B3 B9 B4 -100.75(15) . . . . ?
B2 B3 B9 B8 37.56(13) . . . . ?
B2 B3 B9 B10 -63.32(16) . . . . ?
B2 B3 B9 B11 0.22(17) . . . . ?
B2 B7 B8 B3 37.82(13) . . . . ?
B2 B7 B8 B9 100.82(14) . . . . ?
B2 B7 B8 B11 138.40(13) . . . . ?
B2 B7 B11 C2 -149.03(14) . . . . ?
B2 B7 B11 B6 101.27(14) . . . . ?
B2 B7 B11 B8 -37.01(12) . . . . ?
B2 B7 B11 B9 0.61(17) . . . . ?
B2 B7 B11 B10 63.70(16) . . . . ?
B2 B8 B9 B3 -37.60(13) . . . . ?
B2 B8 B9 B4 -0.23(17) . . . . ?
B2 B8 B9 B10 63.00(16) . . . . ?
B2 B8 B9 B11 100.37(14) . . . . ?
B2 B8 B11 C2 144.07(15) . . . . ?
B2 B8 B11 B6 -0.47(16) . . . . ?
B2 B8 B11 B7 36.97(12) . . . . ?
B2 B8 B11 B9 -100.98(14) . . . . ?
B2 B8 B11 B10 -63.91(16) . . . . ?
B3 C1 B1 B2 -36.31(14) . . . . ?
B3 C1 B1 B5 106.41(15) . . . . ?
B3 C1 B1 B6 66.33(17) . . . . ?
B3 C1 B1 B7 3.73(18) . . . . ?
B3 C1 B2 B1 142.84(14) . . . . ?
B3 C1 B2 B7 102.71(14) . . . . ?
B3 C1 B2 B8 39.86(12) . . . . ?
B3 C1 B4 B5 -142.84(13) . . . . ?
B3 C1 B4 B9 -39.96(12) . . . . ?
B3 C1 B4 B10 -102.77(14) . . . . ?
B3 C1 B5 B1 -106.56(15) . . . . ?
B3 C1 B5 B4 36.32(13) . . . . ?
B3 C1 B5 B6 -66.65(17) . . . . ?
B3 C1 B5 B10 -3.79(17) . . . . ?
B3 B2 B7 B1 100.41(14) . . . . ?
B3 B2 B7 B6 63.33(17) . . . . ?
B3 B2 B7 B8 -37.70(12) . . . . ?
B3 B2 B7 B11 -0.48(17) . . . . ?
B3 B2 B8 B7 137.75(14) . . . . ?
B3 B2 B8 B9 37.33(13) . . . . ?
B3 B2 B8 B11 100.84(14) . . . . ?
B3 B4 B5 C1 -32.86(12) . . . . ?
B3 B4 B5 B1 -0.09(18) . . . . ?
B3 B4 B5 B6 63.24(17) . . . . ?
B3 B4 B5 B10 101.06(14) . . . . ?
B3 B4 B9 B8 -37.08(12) . . . . ?
B3 B4 B9 B10 -138.01(14) . . . . ?
B3 B4 B9 B11 -100.27(14) . . . . ?
B3 B4 B10 B5 -100.78(15) . . . . ?
B3 B4 B10 B6 -63.31(17) . . . . ?
B3 B4 B10 B9 37.58(13) . . . . ?
B3 B4 B10 B11 -0.06(19) . . . . ?
B3 B8 B9 B4 37.37(13) . . . . ?
B3 B8 B9 B10 100.60(14) . . . . ?
B3 B8 B9 B11 137.97(14) . . . . ?
B3 B8 B11 C2 -152.32(15) . . . . ?
B3 B8 B11 B6 63.13(16) . . . . ?
B3 B8 B11 B7 100.58(14) . . . . ?
B3 B8 B11 B9 -37.37(13) . . . . ?
B3 B8 B11 B10 -0.31(18) . . . . ?
B3 B9 B10 B4 -37.63(13) . . . . ?
B3 B9 B10 B5 -0.34(17) . . . . ?
B3 B9 B10 B6 63.13(16) . . . . ?
B3 B9 B10 B11 100.20(14) . . . . ?
B3 B9 B11 C2 146.66(15) . . . . ?
B3 B9 B11 B6 -64.07(16) . . . . ?
B3 B9 B11 B7 -0.51(17) . . . . ?
B3 B9 B11 B8 37.23(12) . . . . ?
B3 B9 B11 B10 -101.10(14) . . . . ?
B4 C1 B1 B2 -106.47(15) . . . . ?
B4 C1 B1 B5 36.25(14) . . . . ?
B4 C1 B1 B6 -3.84(18) . . . . ?
B4 C1 B1 B7 -66.44(16) . . . . ?
B4 C1 B2 B1 106.52(16) . . . . ?
B4 C1 B2 B3 -36.32(14) . . . . ?
B4 C1 B2 B7 66.39(17) . . . . ?
B4 C1 B2 B8 3.54(18) . . . . ?
B4 C1 B3 B2 142.84(14) . . . . ?
B4 C1 B3 B8 102.87(14) . . . . ?
B4 C1 B3 B9 39.86(12) . . . . ?
B4 C1 B5 B1 -142.88(14) . . . . ?
B4 C1 B5 B6 -102.97(14) . . . . ?
B4 C1 B5 B10 -40.11(12) . . . . ?
B4 B3 B8 B2 100.74(15) . . . . ?
B4 B3 B8 B7 63.17(17) . . . . ?
B4 B3 B8 B9 -37.31(13) . . . . ?
B4 B3 B8 B11 0.27(18) . . . . ?
B4 B3 B9 B8 138.31(14) . . . . ?
B4 B3 B9 B10 37.43(12) . . . . ?
B4 B3 B9 B11 100.97(14) . . . . ?
B4 B5 B6 B1 -100.50(15) . . . . ?
B4 B5 B6 B7 -62.88(17) . . . . ?
B4 B5 B6 B10 37.54(13) . . . . ?
B4 B5 B6 B11 -0.08(18) . . . . ?
B4 B5 B10 B6 -138.12(14) . . . . ?
B4 B5 B10 B9 -37.07(12) . . . . ?
B4 B5 B10 B11 -100.55(14) . . . . ?
B4 B9 B10 B5 37.29(13) . . . . ?
B4 B9 B10 B6 100.76(15) . . . . ?
B4 B9 B10 B11 137.83(14) . . . . ?
B4 B9 B11 C2 -149.78(15) . . . . ?
B4 B9 B11 B6 -0.52(17) . . . . ?
B4 B9 B11 B7 63.04(16) . . . . ?
B4 B9 B11 B8 100.79(15) . . . . ?
B4 B9 B11 B10 -37.55(13) . . . . ?
B4 B10 B11 C2 151.43(16) . . . . ?
B4 B10 B11 B6 -101.11(15) . . . . ?
B4 B10 B11 B7 -63.48(17) . . . . ?
B4 B10 B11 B8 0.22(18) . . . . ?
B4 B10 B11 B9 37.43(13) . . . . ?
B5 C1 B1 B2 -142.72(14) . . . . ?
B5 C1 B1 B6 -40.08(12) . . . . ?
B5 C1 B1 B7 -102.68(14) . . . . ?
B5 C1 B2 B1 36.50(14) . . . . ?
B5 C1 B2 B3 -106.34(15) . . . . ?
B5 C1 B2 B7 -3.63(18) . . . . ?
B5 C1 B2 B8 -66.48(17) . . . . ?
B5 C1 B3 B2 106.57(14) . . . . ?
B5 C1 B3 B4 -36.27(13) . . . . ?
B5 C1 B3 B8 66.59(17) . . . . ?
B5 C1 B3 B9 3.58(17) . . . . ?
B5 C1 B4 B3 142.84(13) . . . . ?
B5 C1 B4 B9 102.88(14) . . . . ?
B5 C1 B4 B10 40.06(12) . . . . ?
B5 B1 B2 C1 -32.93(12) . . . . ?
B5 B1 B2 B3 -0.21(18) . . . . ?
B5 B1 B2 B7 100.90(15) . . . . ?
B5 B1 B2 B8 63.05(16) . . . . ?
B5 B1 B6 B7 -137.74(14) . . . . ?
B5 B1 B6 B10 -37.10(12) . . . . ?
B5 B1 B6 B11 -100.47(14) . . . . ?
B5 B1 B7 B2 -100.69(14) . . . . ?
B5 B1 B7 B6 37.84(13) . . . . ?
B5 B1 B7 B8 -63.43(16) . . . . ?
B5 B1 B7 B11 0.10(17) . . . . ?
B5 B4 B9 B3 100.74(15) . . . . ?
B5 B4 B9 B8 63.66(17) . . . . ?
B5 B4 B9 B10 -37.27(13) . . . . ?
B5 B4 B9 B11 0.47(18) . . . . ?
B5 B4 B10 B6 37.47(12) . . . . ?
B5 B4 B10 B9 138.36(14) . . . . ?
B5 B4 B10 B11 100.72(14) . . . . ?
B5 B6 B7 B1 -37.72(13) . . . . ?
B5 B6 B7 B2 -0.41(18) . . . . ?
B5 B6 B7 B8 62.75(17) . . . . ?
B5 B6 B7 B11 100.21(14) . . . . ?
B5 B6 B10 B4 -37.54(13) . . . . ?
B5 B6 B10 B9 -100.66(14) . . . . ?
B5 B6 B10 B11 -137.82(14) . . . . ?
B5 B6 B11 C2 151.55(14) . . . . ?
B5 B6 B11 B7 -100.66(14) . . . . ?
B5 B6 B11 B8 -63.13(16) . . . . ?
B5 B6 B11 B9 0.37(17) . . . . ?
B5 B6 B11 B10 37.27(12) . . . . ?
B5 B10 B11 C2 -145.09(16) . . . . ?
B5 B10 B11 B6 -37.63(13) . . . . ?
B5 B10 B11 B7 0.00(17) . . . . ?
B5 B10 B11 B8 63.71(17) . . . . ?
B5 B10 B11 B9 100.92(15) . . . . ?
B6 B1 B2 C1 -96.51(14) . . . . ?
B6 B1 B2 B3 -63.80(16) . . . . ?
B6 B1 B2 B7 37.31(12) . . . . ?
B6 B1 B2 B8 -0.53(17) . . . . ?
B6 B1 B5 C1 134.09(14) . . . . ?
B6 B1 B5 B4 101.31(14) . . . . ?
B6 B1 B5 B10 37.86(13) . . . . ?
B6 B1 B7 B2 -138.53(14) . . . . ?
B6 B1 B7 B8 -101.27(14) . . . . ?
B6 B1 B7 B11 -37.73(12) . . . . ?
B6 B5 B10 B4 138.12(14) . . . . ?
B6 B5 B10 B9 101.06(14) . . . . ?
B6 B5 B10 B11 37.57(12) . . . . ?
B6 B7 B8 B2 -100.86(14) . . . . ?
B6 B7 B8 B3 -63.03(16) . . . . ?
B6 B7 B8 B9 -0.04(17) . . . . ?
B6 B7 B8 B11 37.54(12) . . . . ?
B6 B7 B11 C2 109.70(16) . . . . ?
B6 B7 B11 B8 -138.28(13) . . . . ?
B6 B7 B11 B9 -100.66(13) . . . . ?
B6 B7 B11 B10 -37.57(12) . . . . ?
B6 B10 B11 C2 -107.46(18) . . . . ?
B6 B10 B11 B7 37.63(12) . . . . ?
B6 B10 B11 B8 101.34(14) . . . . ?
B6 B10 B11 B9 138.55(14) . . . . ?
B7 B1 B2 C1 -133.83(14) . . . . ?
B7 B1 B2 B3 -101.11(14) . . . . ?
B7 B1 B2 B8 -37.85(12) . . . . ?
B7 B1 B5 C1 96.13(14) . . . . ?
B7 B1 B5 B4 63.35(16) . . . . ?
B7 B1 B5 B6 -37.96(13) . . . . ?
B7 B1 B5 B10 -0.10(18) . . . . ?
B7 B1 B6 B5 137.74(14) . . . . ?
B7 B1 B6 B10 100.63(14) . . . . ?
B7 B1 B6 B11 37.27(12) . . . . ?
B7 B2 B3 C1 -96.04(14) . . . . ?
B7 B2 B3 B4 -63.18(16) . . . . ?
B7 B2 B3 B8 38.08(12) . . . . ?
B7 B2 B3 B9 0.16(18) . . . . ?
B7 B2 B8 B3 -137.75(14) . . . . ?
B7 B2 B8 B9 -100.42(13) . . . . ?
B7 B2 B8 B11 -36.91(12) . . . . ?
B7 B6 B10 B4 62.96(16) . . . . ?
B7 B6 B10 B5 100.50(14) . . . . ?
B7 B6 B10 B9 -0.16(17) . . . . ?
B7 B6 B10 B11 -37.32(12) . . . . ?
B7 B6 B11 C2 -107.79(16) . . . . ?
B7 B6 B11 B8 37.53(12) . . . . ?
B7 B6 B11 B9 101.03(14) . . . . ?
B7 B6 B11 B10 137.93(13) . . . . ?
B7 B8 B9 B3 -100.65(14) . . . . ?
B7 B8 B9 B4 -63.28(16) . . . . ?
B7 B8 B9 B10 -0.06(17) . . . . ?
B7 B8 B9 B11 37.32(12) . . . . ?
B7 B8 B11 C2 107.10(17) . . . . ?
B7 B8 B11 B6 -37.45(12) . . . . ?
B7 B8 B11 B9 -137.95(13) . . . . ?
B7 B8 B11 B10 -100.88(14) . . . . ?
B8 B2 B3 C1 -134.12(13) . . . . ?
B8 B2 B3 B4 -101.27(14) . . . . ?
B8 B2 B3 B9 -37.93(12) . . . . ?
B8 B2 B7 B1 138.11(13) . . . . ?
B8 B2 B7 B6 101.04(14) . . . . ?
B8 B2 B7 B11 37.23(12) . . . . ?
B8 B3 B4 C1 -96.41(14) . . . . ?
B8 B3 B4 B5 -63.50(17) . . . . ?
B8 B3 B4 B9 37.72(13) . . . . ?
B8 B3 B4 B10 -0.14(19) . . . . ?
B8 B3 B9 B4 -138.31(14) . . . . ?
B8 B3 B9 B10 -100.88(14) . . . . ?
B8 B3 B9 B11 -37.34(12) . . . . ?
B8 B7 B11 C2 -112.02(16) . . . . ?
B8 B7 B11 B6 138.28(13) . . . . ?
B8 B7 B11 B9 37.62(12) . . . . ?
B8 B7 B11 B10 100.71(13) . . . . ?
B8 B9 B10 B4 -100.63(15) . . . . ?
B8 B9 B10 B5 -63.33(16) . . . . ?
B8 B9 B10 B6 0.14(17) . . . . ?
B8 B9 B10 B11 37.20(12) . . . . ?
B8 B9 B11 C2 109.43(17) . . . . ?
B8 B9 B11 B6 -101.31(14) . . . . ?
B8 B9 B11 B7 -37.75(12) . . . . ?
B8 B9 B11 B10 -138.34(14) . . . . ?
B9 B3 B4 C1 -134.13(13) . . . . ?
B9 B3 B4 B5 -101.22(14) . . . . ?
B9 B3 B4 B10 -37.85(13) . . . . ?
B9 B3 B8 B2 138.05(14) . . . . ?
B9 B3 B8 B7 100.48(14) . . . . ?
B9 B3 B8 B11 37.58(13) . . . . ?
B9 B4 B5 C1 -96.35(14) . . . . ?
B9 B4 B5 B1 -63.58(17) . . . . ?
B9 B4 B5 B6 -0.24(18) . . . . ?
B9 B4 B5 B10 37.58(13) . . . . ?
B9 B4 B10 B5 -138.36(14) . . . . ?
B9 B4 B10 B6 -100.89(14) . . . . ?
B9 B4 B10 B11 -37.64(13) . . . . ?
B9 B8 B11 C2 -114.95(18) . . . . ?
B9 B8 B11 B6 100.50(14) . . . . ?
B9 B8 B11 B7 137.95(13) . . . . ?
B9 B8 B11 B10 37.06(13) . . . . ?
B9 B10 B11 C2 113.99(19) . . . . ?
B9 B10 B11 B6 -138.55(14) . . . . ?
B9 B10 B11 B7 -100.92(14) . . . . ?
B9 B10 B11 B8 -37.21(13) . . . . ?
B10 B4 B5 C1 -133.93(13) . . . . ?
B10 B4 B5 B1 -101.16(14) . . . . ?
B10 B4 B5 B6 -37.82(13) . . . . ?
B10 B4 B9 B3 138.01(14) . . . . ?
B10 B4 B9 B8 100.93(14) . . . . ?
B10 B4 B9 B11 37.74(13) . . . . ?
B10 B5 B6 B1 -138.03(14) . . . . ?
B10 B5 B6 B7 -100.42(14) . . . . ?
B10 B5 B6 B11 -37.62(12) . . . . ?
B10 B6 B7 B1 -100.35(14) . . . . ?
B10 B6 B7 B2 -63.04(17) . . . . ?
B10 B6 B7 B8 0.12(17) . . . . ?
B10 B6 B7 B11 37.58(12) . . . . ?
B10 B6 B11 C2 114.28(17) . . . . ?
B10 B6 B11 B7 -137.93(13) . . . . ?
B10 B6 B11 B8 -100.40(13) . . . . ?
B10 B6 B11 B9 -36.90(12) . . . . ?
B10 B9 B11 C2 -112.23(17) . . . . ?
B10 B9 B11 B6 37.03(13) . . . . ?
B10 B9 B11 B7 100.59(14) . . . . ?
B10 B9 B11 B8 138.34(14) . . . . ?
B11 B6 B7 B1 -137.92(13) . . . . ?
B11 B6 B7 B2 -100.61(14) . . . . ?
B11 B6 B7 B8 -37.45(12) . . . . ?
B11 B6 B10 B4 100.28(14) . . . . ?
B11 B6 B10 B5 137.82(14) . . . . ?
B11 B6 B10 B9 37.16(12) . . . . ?
B11 B7 B8 B2 -138.40(13) . . . . ?
B11 B7 B8 B3 -100.57(14) . . . . ?
B11 B7 B8 B9 -37.58(12) . . . . ?
B11 B8 B9 B3 -137.97(14) . . . . ?
B11 B8 B9 B4 -100.60(14) . . . . ?
B11 B8 B9 B10 -37.38(12) . . . . ?
B11 B9 B10 B4 -137.83(14) . . . . ?
B11 B9 B10 B5 -100.53(14) . . . . ?
B11 B9 B10 B6 -37.06(13) . . . . ?
C11 N1 C13 C14 58.6(2) . . . . ?
C11 N1 C15 C16 174.67(14) . . . . ?
C11 N1 C17 C18 -59.3(2) . . . . ?
C13 N1 C11 C12 58.6(2) . . . . ?
C13 N1 C15 C16 -65.00(18) . . . . ?
C13 N1 C17 C18 -179.73(16) . . . . ?
C15 N1 C11 C12 179.37(15) . . . . ?
C15 N1 C13 C14 -58.95(19) . . . . ?
C15 N1 C17 C18 58.89(19) . . . . ?
C17 N1 C11 C12 -59.1(2) . . . . ?
C17 N1 C13 C14 179.46(15) . . . . ?
C17 N1 C15 C16 53.31(18) . . . . ?
