#------------------------------------------------------------------------------
#$Date: 2020-11-04 03:24:20 +0200 (Wed, 04 Nov 2020) $
#$Revision: 258711 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135288.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_4135288
loop_
_publ_author_name
'Ni, Hangcheng'
'Lu, Zhenpin'
'Xie, Zuowei'
_publ_section_title
;
 Transition-Metal-Free Cross-Coupling Reaction of Iodocarboranes with
 Terminal Alkynes Enabled by UV Light: Synthesis of
 1-Alkynyl-o-Carboranes and Carborane-Fused Cyclics.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18661
_journal_page_last               18667
_journal_paper_doi               10.1021/jacs.0c08652
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C20 H37 B10 N O'
_chemical_formula_sum            'C20 H37 B10 N O'
_chemical_formula_weight         415.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.6001(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7508(14)
_cell_length_b                   8.5536(4)
_cell_length_c                   25.4822(12)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.534
_cell_volume                     5119.3(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51749
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.534
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1332 before and 0.0646 after correction. The Ratio of minimum to maximum transmission is 0.8239. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0601
_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)+(0.0640P)²+5.1476P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3093
_reflns_number_total             4628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            13Aa.cif
_cod_data_source_block           13Aa
_cod_depositor_comments
'Adding full bibliography for 4135283--4135293.cif.'
_cod_database_code               4135288
_shelxl_version_number           2013-2
_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   0.988
_shelx_estimated_absorpt_t_min   0.977
_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:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
2.b Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
2.d Boron cage BH refined with riding coordinates:
 B4(H4), B5(H5), B6(H6), B3(H3), B9(H9), B10(H10), B11(H11), B7(H7), B8(H8),
 B12(H12A)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
N1 N 0.11484(8) 0.3847(2) 0.20210(8) 0.0391(5) Uani 1 1 d . . . . .
O1 O 0.16493(6) 0.35487(18) 0.25987(6) 0.0426(4) Uani 1 1 d . . . . .
C1 C 0.14367(9) 0.7952(3) 0.36835(10) 0.0386(5) Uani 1 1 d . . . . .
B4 B 0.16072(12) 0.8382(4) 0.43967(12) 0.0481(7) Uani 1 1 d . . . . .
H4 H 0.1956 0.9171 0.4685 0.058 Uiso 1 1 calc R . . . .
C11 C 0.17798(11) 0.8548(3) 0.33990(12) 0.0583(7) Uani 1 1 d . . . . .
H11A H 0.1615 0.8178 0.2995 0.087 Uiso 1 1 calc R . . . .
H11B H 0.2164 0.8178 0.3621 0.087 Uiso 1 1 calc R . . . .
H11C H 0.1778 0.9671 0.3400 0.087 Uiso 1 1 calc R . . . .
C12 C 0.12399(9) 0.5224(2) 0.30362(9) 0.0361(5) Uani 1 1 d . . . . .
H12 H 0.0942 0.5365 0.2651 0.043 Uiso 1 1 calc R . . . .
C13 C 0.16553(9) 0.4286(2) 0.30815(9) 0.0345(5) Uani 1 1 d . . . . .
C14 C 0.21926(9) 0.3821(2) 0.36090(9) 0.0356(5) Uani 1 1 d . . . . .
C15 C 0.26991(10) 0.4473(3) 0.37011(10) 0.0467(6) Uani 1 1 d . . . . .
H15 H 0.2698 0.5231 0.3439 0.056 Uiso 1 1 calc R . . . .
C16 C 0.32069(11) 0.4011(3) 0.41779(11) 0.0567(7) Uani 1 1 d . . . . .
H16 H 0.3546 0.4478 0.4242 0.068 Uiso 1 1 calc R . . . .
C17 C 0.32146(11) 0.2868(3) 0.45569(11) 0.0553(7) Uani 1 1 d . . . . .
H17 H 0.3558 0.2552 0.4877 0.066 Uiso 1 1 calc R . . . .
C18 C 0.27166(11) 0.2190(3) 0.44650(11) 0.0541(7) Uani 1 1 d . . . . .
H18 H 0.2723 0.1409 0.4722 0.065 Uiso 1 1 calc R . . . .
C19 C 0.22057(10) 0.2657(3) 0.39939(10) 0.0451(6) Uani 1 1 d . . . . .
H19 H 0.1868 0.2191 0.3934 0.054 Uiso 1 1 calc R . . . .
C20 C 0.13621(11) 0.4665(3) 0.16492(11) 0.0511(7) Uani 1 1 d . . . . .
C21 C 0.18696(12) 0.3892(4) 0.16223(14) 0.0791(10) Uani 1 1 d . . . . .
H21A H 0.1973 0.4506 0.1374 0.119 Uiso 1 1 calc R . . . .
H21B H 0.1764 0.2859 0.1458 0.119 Uiso 1 1 calc R . . . .
H21C H 0.2187 0.3830 0.2018 0.119 Uiso 1 1 calc R . . . .
C22 C 0.15484(13) 0.6293(3) 0.19197(13) 0.0707(9) Uani 1 1 d . . . . .
H22A H 0.1690 0.6867 0.1695 0.106 Uiso 1 1 calc R . . . .
H22B H 0.1843 0.6199 0.2327 0.106 Uiso 1 1 calc R . . . .
H22C H 0.1229 0.6836 0.1908 0.106 Uiso 1 1 calc R . . . .
C23 C 0.08533(12) 0.4820(4) 0.10254(11) 0.0667(8) Uani 1 1 d . . . . .
H23A H 0.0584 0.5551 0.1042 0.080 Uiso 1 1 calc R . . . .
H23B H 0.0983 0.5257 0.0760 0.080 Uiso 1 1 calc R . . . .
C24 C 0.05517(14) 0.3306(4) 0.07662(12) 0.0764(9) Uani 1 1 d . . . . .
H24A H 0.0804 0.2600 0.0708 0.092 Uiso 1 1 calc R . . . .
H24B H 0.0221 0.3496 0.0381 0.092 Uiso 1 1 calc R . . . .
C25 C 0.03665(12) 0.2570(3) 0.11865(11) 0.0627(8) Uani 1 1 d . . . . .
H25A H 0.0185 0.1575 0.1022 0.075 Uiso 1 1 calc R . . . .
H25B H 0.0085 0.3240 0.1209 0.075 Uiso 1 1 calc R . . . .
C26 C 0.08559(11) 0.2302(3) 0.18190(10) 0.0475(6) Uani 1 1 d . . . . .
C27 C 0.06075(12) 0.1902(3) 0.22317(12) 0.0578(7) Uani 1 1 d . . . . .
H27A H 0.0415 0.0914 0.2117 0.087 Uiso 1 1 calc R . . . .
H27B H 0.0342 0.2700 0.2201 0.087 Uiso 1 1 calc R . . . .
H27C H 0.0909 0.1843 0.2637 0.087 Uiso 1 1 calc R . . . .
C28 C 0.12366(13) 0.0936(3) 0.18348(13) 0.0712(9) Uani 1 1 d . . . . .
H28A H 0.1013 0.0000 0.1698 0.107 Uiso 1 1 calc R . . . .
H28B H 0.1536 0.0787 0.2237 0.107 Uiso 1 1 calc R . . . .
H28C H 0.1399 0.1169 0.1579 0.107 Uiso 1 1 calc R . . . .
B5 B 0.09777(12) 0.9103(3) 0.37922(12) 0.0461(7) Uani 1 1 d . . . . .
H5 H 0.0914 1.0356 0.3683 0.055 Uiso 1 1 calc R . . . .
B6 B 0.07264(10) 0.7660(3) 0.32312(11) 0.0382(6) Uani 1 1 d . . . . .
H6 H 0.0504 0.7972 0.2754 0.046 Uiso 1 1 calc R . . . .
C2 C 0.11836(9) 0.6076(2) 0.35113(9) 0.0334(5) Uani 1 1 d . . . . .
B3 B 0.17422(11) 0.6496(3) 0.42054(11) 0.0428(7) Uani 1 1 d . . . . .
H3 H 0.2177 0.6057 0.4360 0.051 Uiso 1 1 calc R . . . .
B9 B 0.09611(12) 0.8313(4) 0.44254(12) 0.0486(7) Uani 1 1 d . . . . .
H9 H 0.0884 0.9051 0.4733 0.058 Uiso 1 1 calc R . . . .
B10 B 0.04119(12) 0.7861(3) 0.36980(12) 0.0465(7) Uani 1 1 d . . . . .
H10 H -0.0025 0.8301 0.3530 0.056 Uiso 1 1 calc R . . . .
B11 B 0.05455(11) 0.5982(3) 0.35059(12) 0.0410(6) Uani 1 1 d . . . . .
H11 H 0.0197 0.5203 0.3209 0.049 Uiso 1 1 calc R . . . .
B7 B 0.11766(12) 0.5253(3) 0.41156(11) 0.0458(7) Uani 1 1 d . . . . .
H7 H 0.1241 0.3997 0.4219 0.055 Uiso 1 1 calc R . . . .
B8 B 0.14394(13) 0.6697(4) 0.46840(12) 0.0510(7) Uani 1 1 d . . . . .
H8 H 0.1677 0.6384 0.5160 0.061 Uiso 1 1 calc R . . . .
B12 B 0.06968(13) 0.6381(4) 0.42512(13) 0.0504(7) Uani 1 1 d . . . . .
H12A H 0.0447 0.5860 0.4447 0.061 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 N1 C20 106.00(16) . . ?
O1 N1 C26 105.56(16) . . ?
C20 N1 C26 119.42(18) . . ?
C13 O1 N1 115.66(15) . . ?
B4 C1 B5 62.71(15) . . ?
B4 C1 B6 113.50(18) . . ?
B4 C1 C2 110.45(17) . . ?
B4 C1 B3 62.69(15) . . ?
C11 C1 B4 122.1(2) . . ?
C11 C1 B5 122.5(2) . . ?
C11 C1 B6 117.61(19) . . ?
C11 C1 C2 116.83(18) . . ?
C11 C1 B3 116.45(19) . . ?
B5 C1 B6 62.32(14) . . ?
B5 C1 C2 110.88(17) . . ?
B5 C1 B3 114.05(18) . . ?
B6 C1 C2 60.94(13) . . ?
B6 C1 B3 112.41(18) . . ?
C2 C1 B3 60.20(13) . . ?
C1 B4 B5 58.86(14) . . ?
C1 B4 B3 59.40(14) . . ?
C1 B4 B9 105.78(19) . . ?
C1 B4 B8 106.04(19) . . ?
B5 B4 B3 108.25(19) . . ?
B5 B4 B9 60.21(16) . . ?
B5 B4 B8 108.7(2) . . ?
B9 B4 B3 108.3(2) . . ?
B9 B4 B8 60.55(17) . . ?
B8 B4 B3 59.84(16) . . ?
C13 C12 C2 129.3(2) . . ?
O1 C13 C14 106.25(17) . . ?
C12 C13 O1 123.17(19) . . ?
C12 C13 C14 130.58(19) . . ?
C15 C14 C13 119.69(19) . . ?
C15 C14 C19 118.7(2) . . ?
C19 C14 C13 121.4(2) . . ?
C16 C15 C14 120.6(2) . . ?
C17 C16 C15 120.2(2) . . ?
C18 C17 C16 119.9(2) . . ?
C17 C18 C19 120.4(2) . . ?
C18 C19 C14 120.2(2) . . ?
N1 C20 C21 116.1(2) . . ?
N1 C20 C22 106.37(19) . . ?
N1 C20 C23 106.3(2) . . ?
C22 C20 C21 107.9(2) . . ?
C23 C20 C21 110.9(2) . . ?
C23 C20 C22 109.1(2) . . ?
C24 C23 C20 114.0(2) . . ?
C23 C24 C25 109.6(2) . . ?
C24 C25 C26 113.7(2) . . ?
N1 C26 C25 105.8(2) . . ?
N1 C26 C27 106.78(18) . . ?
N1 C26 C28 115.6(2) . . ?
C25 C26 C28 111.3(2) . . ?
C27 C26 C25 108.9(2) . . ?
C27 C26 C28 108.3(2) . . ?
C1 B5 B4 58.44(14) . . ?
C1 B5 B6 59.05(14) . . ?
C1 B5 B9 105.28(19) . . ?
C1 B5 B10 105.57(19) . . ?
B4 B5 B9 59.99(16) . . ?
B4 B5 B10 107.8(2) . . ?
B6 B5 B4 107.38(19) . . ?
B6 B5 B9 107.9(2) . . ?
B6 B5 B10 59.96(15) . . ?
B10 B5 B9 60.08(16) . . ?
C1 B6 B5 58.63(14) . . ?
C1 B6 C2 59.82(13) . . ?
C1 B6 B10 105.49(18) . . ?
C1 B6 B11 106.24(18) . . ?
B5 B6 B10 60.27(15) . . ?
B5 B6 B11 108.60(18) . . ?
C2 B6 B5 107.07(17) . . ?
C2 B6 B10 105.58(18) . . ?
C2 B6 B11 58.25(14) . . ?
B11 B6 B10 60.08(15) . . ?
C1 C2 B6 59.24(13) . . ?
C1 C2 B3 59.95(14) . . ?
C12 C2 C1 119.16(17) . . ?
C12 C2 B6 112.07(17) . . ?
C12 C2 B3 124.39(18) . . ?
C12 C2 B11 117.64(18) . . ?
C12 C2 B7 125.85(19) . . ?
B3 C2 B6 110.76(17) . . ?
B11 C2 C1 108.56(17) . . ?
B11 C2 B6 61.75(14) . . ?
B11 C2 B3 113.10(17) . . ?
B7 C2 C1 109.25(17) . . ?
B7 C2 B6 112.63(17) . . ?
B7 C2 B3 62.38(15) . . ?
B7 C2 B11 62.76(15) . . ?
C1 B3 B4 57.91(15) . . ?
C1 B3 C2 59.85(13) . . ?
C1 B3 B7 105.94(18) . . ?
C1 B3 B8 105.01(19) . . ?
B4 B3 B7 107.93(19) . . ?
C2 B3 B4 106.37(18) . . ?
C2 B3 B7 58.27(13) . . ?
C2 B3 B8 105.69(18) . . ?
B8 B3 B4 60.00(16) . . ?
B8 B3 B7 60.14(16) . . ?
B4 B9 B5 59.80(16) . . ?
B4 B9 B10 107.58(19) . . ?
B4 B9 B8 59.82(17) . . ?
B4 B9 B12 107.6(2) . . ?
B5 B9 B10 59.95(15) . . ?
B5 B9 B8 107.83(19) . . ?
B10 B9 B8 107.8(2) . . ?
B12 B9 B5 108.01(19) . . ?
B12 B9 B10 60.09(16) . . ?
B12 B9 B8 59.86(17) . . ?
B5 B10 B9 59.97(16) . . ?
B5 B10 B12 107.9(2) . . ?
B6 B10 B5 59.76(15) . . ?
B6 B10 B9 107.62(19) . . ?
B6 B10 B11 59.97(14) . . ?
B6 B10 B12 107.75(19) . . ?
B9 B10 B12 59.89(16) . . ?
B11 B10 B5 108.10(18) . . ?
B11 B10 B9 108.2(2) . . ?
B11 B10 B12 60.23(16) . . ?
B6 B11 B10 59.96(15) . . ?
B6 B11 B7 107.87(18) . . ?
B6 B11 B12 107.62(19) . . ?
C2 B11 B6 59.99(13) . . ?
C2 B11 B10 106.84(18) . . ?
C2 B11 B7 58.59(14) . . ?
C2 B11 B12 105.54(18) . . ?
B10 B11 B7 108.13(19) . . ?
B10 B11 B12 60.07(16) . . ?
B7 B11 B12 59.75(16) . . ?
C2 B7 B3 59.35(14) . . ?
C2 B7 B11 58.65(14) . . ?
C2 B7 B8 106.2(2) . . ?
C2 B7 B12 105.96(19) . . ?
B3 B7 B11 107.37(19) . . ?
B3 B7 B8 59.75(16) . . ?
B11 B7 B8 108.1(2) . . ?
B12 B7 B3 107.6(2) . . ?
B12 B7 B11 60.21(15) . . ?
B12 B7 B8 60.06(16) . . ?
B4 B8 B9 59.63(17) . . ?
B4 B8 B7 108.03(19) . . ?
B4 B8 B12 107.3(2) . . ?
B3 B8 B4 60.16(16) . . ?
B3 B8 B9 107.8(2) . . ?
B3 B8 B7 60.10(15) . . ?
B3 B8 B12 107.67(18) . . ?
B7 B8 B9 107.7(2) . . ?
B12 B8 B9 59.70(17) . . ?
B12 B8 B7 59.80(16) . . ?
B9 B12 B10 60.02(16) . . ?
B9 B12 B11 107.9(2) . . ?
B9 B12 B8 60.43(17) . . ?
B10 B12 B11 59.70(15) . . ?
B7 B12 B9 108.6(2) . . ?
B7 B12 B10 108.07(19) . . ?
B7 B12 B11 60.05(15) . . ?
B7 B12 B8 60.13(16) . . ?
B8 B12 B10 108.2(2) . . ?
B8 B12 B11 107.99(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 O1 1.463(2) . ?
N1 C20 1.494(3) . ?
N1 C26 1.496(3) . ?
O1 C13 1.376(2) . ?
C1 B4 1.689(3) . ?
C1 C11 1.505(3) . ?
C1 B5 1.697(3) . ?
C1 B6 1.704(3) . ?
C1 C2 1.715(3) . ?
C1 B3 1.716(4) . ?
B4 B5 1.762(4) . ?
B4 B3 1.772(4) . ?
B4 B9 1.765(4) . ?
B4 B8 1.769(4) . ?
C12 C13 1.330(3) . ?
C12 C2 1.482(3) . ?
C13 C14 1.477(3) . ?
C14 C15 1.377(3) . ?
C14 C19 1.386(3) . ?
C15 C16 1.378(3) . ?
C16 C17 1.367(4) . ?
C17 C18 1.366(4) . ?
C18 C19 1.378(3) . ?
C20 C21 1.541(3) . ?
C20 C22 1.527(4) . ?
C20 C23 1.525(4) . ?
C23 C24 1.502(4) . ?
C24 C25 1.516(4) . ?
C25 C26 1.531(3) . ?
C26 C27 1.528(3) . ?
C26 C28 1.537(3) . ?
B5 B6 1.760(4) . ?
B5 B9 1.769(4) . ?
B5 B10 1.769(4) . ?
B6 C2 1.734(3) . ?
B6 B10 1.763(4) . ?
B6 B11 1.764(4) . ?
C2 B3 1.721(3) . ?
C2 B11 1.702(3) . ?
C2 B7 1.701(3) . ?
B3 B7 1.772(4) . ?
B3 B8 1.766(4) . ?
B9 B10 1.771(4) . ?
B9 B8 1.782(4) . ?
B9 B12 1.769(4) . ?
B10 B11 1.766(4) . ?
B10 B12 1.772(4) . ?
B11 B7 1.772(4) . ?
B11 B12 1.775(4) . ?
B7 B8 1.773(4) . ?
B7 B12 1.767(4) . ?
B8 B12 1.772(4) . ?
