#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:22:43 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569656.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_1569656
loop_
_publ_author_name
'Gaikwad, Pradip A.'
'Samadder, Prodipta'
'Som, Shubham'
'Chopra, Deepak'
'Neelakandan, Prakash P.'
'Srivastava, Aasheesh'
_publ_section_title
;
 Luminescent hexagonal microtubes prepared through water-induced
 self-assembly of a polymorphic organoboron compound: formation mechanism
 and waveguide behaviour.
;
_journal_issue                   35
_journal_name_full               Nanoscale
_journal_page_first              14380
_journal_page_last               14387
_journal_paper_doi               10.1039/d3nr02903d
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C29 H21 B N2 O, C4 H8 O2'
_chemical_formula_sum            'C33 H29 B N2 O3'
_chemical_formula_weight         512.42
_chemical_name_systematic        HNBI-B
_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     direct
_audit_creation_date             2022-09-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                98.148(4)
_cell_angle_beta                 105.243(4)
_cell_angle_gamma                112.124(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8845(7)
_cell_length_b                   11.1645(7)
_cell_length_c                   12.9737(8)
_cell_measurement_reflns_used    3986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.23
_cell_volume                     1357.02(16)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0590
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.689
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       irregular
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0541
_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)+(0.0807P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3601
_reflns_number_total             4957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nr02903d2.cif
_cod_data_source_block           hnbi-b_ea
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DIRECT METHOD' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569655--1569657.cif.
;
_cod_original_cell_volume        1357.02(15)
_cod_database_code               1569656
_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   0.954
_shelx_estimated_absorpt_t_min   0.932
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C29(H29), C10(H10), C11(H11), C15(H15), C28(H28), C2(H2A), C5(H5),
 C25(H25), C3(H3), C12(H12), C26(H26), C14(H14), C19(H19), C27(H27), C23(H23),
 C4(H4), C20(H20), C13(H13), C22(H22), C21(H21)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C)
;
_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
O1 O 0.07919(14) 0.62500(12) 0.14798(10) 0.0296(3) Uani 1 1 d . . . . .
N1 N 0.16998(16) 0.78675(14) 0.32747(12) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.26418(16) 0.74519(15) 0.48182(12) 0.0262(4) Uani 1 1 d . . . . .
H2 H 0.285430 0.701824 0.527941 0.031 Uiso 1 1 calc R U . . .
O3 O -0.51559(16) 0.37405(14) 0.19892(12) 0.0439(4) Uani 1 1 d . . . . .
C1 C 0.25323(19) 0.90973(18) 0.40790(15) 0.0246(4) Uani 1 1 d . . . . .
O2 O -0.41739(16) 0.31237(16) 0.34118(13) 0.0524(5) Uani 1 1 d . . . . .
C29 C 0.2930(2) 0.86239(19) 0.12888(16) 0.0321(5) Uani 1 1 d . . . . .
H29 H 0.321828 0.798430 0.150377 0.039 Uiso 1 1 calc R U . . .
C7 C 0.17749(19) 0.68936(18) 0.37514(15) 0.0242(4) Uani 1 1 d . . . . .
C10 C 0.0035(2) 0.39480(19) 0.12824(16) 0.0305(5) Uani 1 1 d . . . . .
H10 H -0.024247 0.380853 0.051684 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0123(2) 0.2896(2) 0.17178(16) 0.0334(5) Uani 1 1 d . . . . .
H11 H -0.049227 0.204166 0.124350 0.040 Uiso 1 1 calc R U . . .
C24 C 0.1719(2) 0.86455(18) 0.14525(15) 0.0265(4) Uani 1 1 d . . . . .
C6 C 0.3133(2) 0.88257(18) 0.50518(15) 0.0258(4) Uani 1 1 d . . . . .
C18 C -0.0726(2) 0.74331(19) 0.18354(16) 0.0282(5) Uani 1 1 d . . . . .
C17 C 0.0841(2) 0.43649(19) 0.36049(16) 0.0269(4) Uani 1 1 d . . . . .
C8 C 0.10495(19) 0.54933(18) 0.31337(15) 0.0255(4) Uani 1 1 d . . . . .
C9 C 0.0619(2) 0.52605(18) 0.19811(15) 0.0264(5) Uani 1 1 d . . . . .
C15 C 0.1140(2) 0.4463(2) 0.47555(16) 0.0302(5) Uani 1 1 d . . . . .
H15 H 0.148282 0.529923 0.525090 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0258(2) 0.30535(19) 0.28812(16) 0.0313(5) Uani 1 1 d . . . . .
C28 C 0.3716(2) 0.9524(2) 0.08167(17) 0.0399(5) Uani 1 1 d . . . . .
H28 H 0.452434 0.949139 0.072830 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2812(2) 1.04088(18) 0.40370(16) 0.0299(5) Uani 1 1 d . . . . .
H2A H 0.240389 1.059828 0.339343 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4056(2) 0.9841(2) 0.60108(16) 0.0306(5) Uani 1 1 d . . . . .
H5 H 0.446213 0.965674 0.665794 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1333(2) 0.96141(19) 0.10952(15) 0.0310(5) Uani 1 1 d . . . . .
H25 H 0.052487 0.965236 0.117960 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3718(2) 1.14127(19) 0.49905(16) 0.0339(5) Uani 1 1 d . . . . .
H3 H 0.392318 1.230082 0.499330 0.041 Uiso 1 1 calc R U . . .
C12 C 0.0059(2) 0.1941(2) 0.33221(19) 0.0414(6) Uani 1 1 d . . . . .
H12 H -0.031484 0.108949 0.284244 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2101(2) 1.05205(19) 0.06203(16) 0.0355(5) Uani 1 1 d . . . . .
H26 H 0.181449 1.115847 0.039891 0.043 Uiso 1 1 calc R U . . .
C31 C -0.4197(2) 0.3412(2) 0.25483(18) 0.0372(5) Uani 1 1 d . . . . .
C14 C 0.0936(2) 0.3359(2) 0.51520(18) 0.0383(5) Uani 1 1 d . . . . .
H14 H 0.115715 0.345810 0.591126 0.046 Uiso 1 1 calc R U . . .
C19 C -0.1027(2) 0.8199(2) 0.25861(17) 0.0342(5) Uani 1 1 d . . . . .
H19 H -0.030083 0.878408 0.323439 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3296(2) 1.0471(2) 0.04773(17) 0.0393(5) Uani 1 1 d . . . . .
H27 H 0.381540 1.107238 0.015412 0.047 Uiso 1 1 calc R U . . .
C23 C -0.1863(2) 0.6575(2) 0.08819(18) 0.0390(5) Uani 1 1 d . . . . .
H23 H -0.171249 0.603846 0.035783 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4338(2) 1.1129(2) 0.59533(16) 0.0330(5) Uani 1 1 d . . . . .
H4 H 0.496206 1.183628 0.657624 0.040 Uiso 1 1 calc R U . . .
C20 C -0.2373(2) 0.8123(2) 0.2404(2) 0.0477(6) Uani 1 1 d . . . . .
H20 H -0.253440 0.865284 0.292530 0.057 Uiso 1 1 calc R U . . .
C13 C 0.0401(3) 0.2082(2) 0.44318(19) 0.0447(6) Uani 1 1 d . . . . .
H13 H 0.028009 0.133757 0.470918 0.054 Uiso 1 1 calc R U . . .
B1 B 0.0838(2) 0.7557(2) 0.19964(18) 0.0270(5) Uani 1 1 d . . . . .
C22 C -0.3207(2) 0.6497(3) 0.0690(2) 0.0507(7) Uani 1 1 d . . . . .
H22 H -0.393950 0.592151 0.004121 0.061 Uiso 1 1 calc R U . . .
C30 C -0.3159(3) 0.3434(3) 0.1986(2) 0.0664(8) Uani 1 1 d . . . . .
H30A H -0.365400 0.298475 0.121134 0.100 Uiso 1 1 calc R U . . .
H30B H -0.262467 0.298324 0.231282 0.100 Uiso 1 1 calc R U . . .
H30C H -0.253035 0.434692 0.207373 0.100 Uiso 1 1 calc R U . . .
C21 C -0.3462(3) 0.7268(3) 0.1457(2) 0.0519(7) Uani 1 1 d . . . . .
H21 H -0.436693 0.720950 0.133362 0.062 Uiso 1 1 calc R U . . .
C32 C -0.6201(3) 0.3779(2) 0.2479(2) 0.0555(7) Uani 1 1 d . . . . .
H32A H -0.647032 0.303998 0.281275 0.067 Uiso 1 1 calc R U . . .
H32B H -0.703930 0.368103 0.190623 0.067 Uiso 1 1 calc R U . . .
C33 C -0.5609(3) 0.5082(3) 0.3342(3) 0.0928(11) Uani 1 1 d . . . . .
H33A H -0.531853 0.581266 0.301416 0.139 Uiso 1 1 calc R U . . .
H33B H -0.480978 0.515499 0.392747 0.139 Uiso 1 1 calc R U . . .
H33C H -0.631913 0.511479 0.364001 0.139 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
C9 O1 B1 122.25(15) . . ?
C1 N1 B1 129.94(14) . . ?
C7 N1 C1 107.81(15) . . ?
C7 N1 B1 122.19(15) . . ?
C7 N2 H2 125.4 . . ?
C7 N2 C6 109.23(15) . . ?
C6 N2 H2 125.4 . . ?
C31 O3 C32 116.39(18) . . ?
C6 C1 N1 107.27(15) . . ?
C2 C1 N1 131.78(17) . . ?
C2 C1 C6 120.95(17) . . ?
C24 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C24 122.14(19) . . ?
N1 C7 N2 109.28(16) . . ?
N1 C7 C8 121.82(16) . . ?
N2 C7 C8 128.85(16) . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.39(18) . . ?
C9 C10 H10 119.8 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C16 121.94(18) . . ?
C16 C11 H11 119.0 . . ?
C29 C24 B1 119.78(16) . . ?
C25 C24 C29 116.01(18) . . ?
C25 C24 B1 124.19(18) . . ?
N2 C6 C1 106.39(16) . . ?
N2 C6 C5 131.63(17) . . ?
C5 C6 C1 121.97(17) . . ?
C19 C18 C23 115.9(2) . . ?
C19 C18 B1 123.37(18) . . ?
C23 C18 B1 120.64(18) . . ?
C15 C17 C8 124.35(17) . . ?
C15 C17 C16 116.74(17) . . ?
C16 C17 C8 118.88(17) . . ?
C17 C8 C7 125.78(17) . . ?
C9 C8 C7 114.91(16) . . ?
C9 C8 C17 119.14(17) . . ?
O1 C9 C10 116.32(17) . . ?
O1 C9 C8 122.87(16) . . ?
C8 C9 C10 120.73(17) . . ?
C17 C15 H15 119.2 . . ?
C14 C15 C17 121.58(19) . . ?
C14 C15 H15 119.2 . . ?
C11 C16 C17 118.85(17) . . ?
C12 C16 C11 121.27(18) . . ?
C12 C16 C17 119.88(19) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.1 . . ?
C1 C2 H2A 121.5 . . ?
C3 C2 C1 116.99(17) . . ?
C3 C2 H2A 121.5 . . ?
C6 C5 H5 121.8 . . ?
C4 C5 C6 116.47(18) . . ?
C4 C5 H5 121.8 . . ?
C24 C25 H25 118.6 . . ?
C26 C25 C24 122.8(2) . . ?
C26 C25 H25 118.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.48(18) . . ?
C4 C3 H3 119.3 . . ?
C16 C12 H12 119.2 . . ?
C13 C12 C16 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.50(19) . . ?
C27 C26 H26 120.2 . . ?
O3 C31 C30 112.0(2) . . ?
O2 C31 O3 123.3(2) . . ?
O2 C31 C30 124.7(2) . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.71(19) . . ?
C26 C27 H27 120.1 . . ?
C18 C23 H23 118.9 . . ?
C22 C23 C18 122.1(2) . . ?
C22 C23 H23 118.9 . . ?
C5 C4 C3 122.12(18) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C12 C13 C14 119.24(19) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
O1 B1 N1 104.11(14) . . ?
O1 B1 C24 106.08(16) . . ?
O1 B1 C18 111.22(16) . . ?
N1 B1 C24 110.49(16) . . ?
N1 B1 C18 110.22(16) . . ?
C18 B1 C24 114.19(15) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
O3 C32 H32A 109.7 . . ?
O3 C32 H32B 109.7 . . ?
O3 C32 C33 110.0(2) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
O1 C9 1.338(2) . ?
O1 B1 1.494(2) . ?
N1 C1 1.398(2) . ?
N1 C7 1.342(2) . ?
N1 B1 1.589(3) . ?
N2 H2 0.8600 . ?
N2 C7 1.349(2) . ?
N2 C6 1.377(2) . ?
O3 C31 1.310(2) . ?
O3 C32 1.452(3) . ?
C1 C6 1.391(3) . ?
C1 C2 1.391(3) . ?
O2 C31 1.205(2) . ?
C29 H29 0.9300 . ?
C29 C24 1.398(3) . ?
C29 C28 1.385(3) . ?
C7 C8 1.446(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.347(3) . ?
C10 C9 1.411(3) . ?
C11 H11 0.9300 . ?
C11 C16 1.422(3) . ?
C24 C25 1.394(3) . ?
C24 B1 1.617(3) . ?
C6 C5 1.388(3) . ?
C18 C19 1.389(3) . ?
C18 C23 1.394(3) . ?
C18 B1 1.609(3) . ?
C17 C8 1.445(2) . ?
C17 C15 1.420(3) . ?
C17 C16 1.423(3) . ?
C8 C9 1.397(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.367(3) . ?
C16 C12 1.407(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.383(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.370(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(3) . ?
C31 C30 1.492(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.398(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.385(3) . ?
C4 H4 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.370(3) . ?
C13 H13 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.375(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C21 H21 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.496(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C6 N2 -0.6(2) . . . . ?
N1 C1 C6 C5 178.23(16) . . . . ?
N1 C1 C2 C3 -178.73(19) . . . . ?
N1 C7 C8 C17 -167.45(17) . . . . ?
N1 C7 C8 C9 17.3(3) . . . . ?
N2 C7 C8 C17 15.6(3) . . . . ?
N2 C7 C8 C9 -159.67(18) . . . . ?
N2 C6 C5 C4 179.10(19) . . . . ?
C1 N1 C7 N2 -1.2(2) . . . . ?
C1 N1 C7 C8 -178.74(16) . . . . ?
C1 N1 B1 O1 152.55(17) . . . . ?
C1 N1 B1 C24 39.0(2) . . . . ?
C1 N1 B1 C18 -88.1(2) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C29 C24 C25 C26 -0.9(3) . . . . ?
C29 C24 B1 O1 -41.4(2) . . . . ?
C29 C24 B1 N1 70.8(2) . . . . ?
C29 C24 B1 C18 -164.24(17) . . . . ?
C29 C28 C27 C26 0.6(3) . . . . ?
C7 N1 C1 C6 1.1(2) . . . . ?
C7 N1 C1 C2 -179.13(19) . . . . ?
C7 N1 B1 O1 -24.3(2) . . . . ?
C7 N1 B1 C24 -137.79(17) . . . . ?
C7 N1 B1 C18 95.07(19) . . . . ?
C7 N2 C6 C1 -0.1(2) . . . . ?
C7 N2 C6 C5 -178.8(2) . . . . ?
C7 C8 C9 O1 -3.5(3) . . . . ?
C7 C8 C9 C10 173.24(17) . . . . ?
C10 C11 C16 C17 -0.9(3) . . . . ?
C10 C11 C16 C12 178.7(2) . . . . ?
C11 C10 C9 O1 177.26(17) . . . . ?
C11 C10 C9 C8 0.3(3) . . . . ?
C11 C16 C12 C13 -179.0(2) . . . . ?
C24 C29 C28 C27 -0.9(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C6 N2 C7 N1 0.8(2) . . . . ?
C6 N2 C7 C8 178.13(18) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C18 C23 C22 C21 -0.7(3) . . . . ?
C17 C8 C9 O1 -179.05(16) . . . . ?
C17 C8 C9 C10 -2.3(3) . . . . ?
C17 C15 C14 C13 -1.1(3) . . . . ?
C17 C16 C12 C13 0.6(3) . . . . ?
C8 C17 C15 C14 -179.15(18) . . . . ?
C8 C17 C16 C11 -1.1(3) . . . . ?
C8 C17 C16 C12 179.31(18) . . . . ?
C9 O1 B1 N1 38.7(2) . . . . ?
C9 O1 B1 C24 155.35(16) . . . . ?
C9 O1 B1 C18 -79.9(2) . . . . ?
C9 C10 C11 C16 1.3(3) . . . . ?
C15 C17 C8 C7 9.6(3) . . . . ?
C15 C17 C8 C9 -175.31(18) . . . . ?
C15 C17 C16 C11 177.02(17) . . . . ?
C15 C17 C16 C12 -2.5(3) . . . . ?
C15 C14 C13 C12 -1.1(3) . . . . ?
C16 C17 C8 C7 -172.36(17) . . . . ?
C16 C17 C8 C9 2.7(3) . . . . ?
C16 C17 C15 C14 2.8(3) . . . . ?
C16 C12 C13 C14 1.3(3) . . . . ?
C28 C29 C24 C25 1.0(3) . . . . ?
C28 C29 C24 B1 179.36(18) . . . . ?
C2 C1 C6 N2 179.61(16) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C25 C24 B1 O1 136.79(18) . . . . ?
C25 C24 B1 N1 -111.0(2) . . . . ?
C25 C24 B1 C18 13.9(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C31 O3 C32 C33 81.4(3) . . . . ?
C19 C18 C23 C22 0.4(3) . . . . ?
C19 C18 B1 O1 149.87(17) . . . . ?
C19 C18 B1 N1 34.9(2) . . . . ?
C19 C18 B1 C24 -90.1(2) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C23 C18 B1 O1 -33.4(2) . . . . ?
C23 C18 B1 N1 -148.37(17) . . . . ?
C23 C18 B1 C24 86.6(2) . . . . ?
C23 C22 C21 C20 0.7(3) . . . . ?
B1 O1 C9 C10 155.25(18) . . . . ?
B1 O1 C9 C8 -27.9(3) . . . . ?
B1 N1 C1 C6 -176.05(18) . . . . ?
B1 N1 C1 C2 3.7(3) . . . . ?
B1 N1 C7 N2 176.23(16) . . . . ?
B1 N1 C7 C8 -1.3(3) . . . . ?
B1 C24 C25 C26 -179.17(18) . . . . ?
B1 C18 C19 C20 176.74(18) . . . . ?
B1 C18 C23 C22 -176.51(18) . . . . ?
C32 O3 C31 O2 1.6(3) . . . . ?
C32 O3 C31 C30 -178.68(19) . . . . ?
