#------------------------------------------------------------------------------
#$Date: 2022-03-02 00:56:46 +0200 (Wed, 02 Mar 2022) $
#$Revision: 273192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/97/7129764.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_7129764
loop_
_publ_author_name
'Kundu, Gargi'
'Ajithkumar, V. S.'
'Raj, K. Vipin'
'Vanka, Kumar'
'Tothadi, Srinu'
'Sen, Sakya S.'
_publ_section_title
;
 Substitution at sp3 boron of a six-membered NHC·BH3: convenient
 access to a dihydroxyborenium cation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06816D
_journal_year                    2022
_chemical_formula_moiety         'C28 H41 B I2 N2'
_chemical_formula_sum            'C28 H41 B I2 N2'
_chemical_formula_weight         670.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-02 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.2450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5036(4)
_cell_length_b                   19.9724(6)
_cell_length_c                   16.0540(6)
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.32
_cell_measurement_theta_min      2.43
_cell_volume                     2966.15(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            119156
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.297
_diffrn_reflns_theta_min         2.039
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1413 before and 0.0769 after correction. The Ratio of minimum to maximum transmission is 0.7451. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.177
_refine_diff_density_min         -3.068
_refine_diff_density_rms         0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         10349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0986P)²+2.2660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9558
_reflns_number_total             10349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06816d2.cif
_cod_data_source_block           mo_gk_bhi2_4_0m_a
_cod_database_code               7129764
_shelx_shelxl_version_number     2014/7
_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   0.815
_shelx_estimated_absorpt_t_min   0.674
_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 Ternary CH refined with riding coordinates:
 C0AA(H0AA), C7(H7), C10(H10), B1(H1), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
I1 I 0.44215(2) 0.72305(2) 0.21056(2) 0.01894(7) Uani 1 1 d . . . . .
I2 I 0.13948(2) 0.81822(2) 0.27093(2) 0.01627(7) Uani 1 1 d . . . . .
N1 N 0.4171(2) 0.66184(11) 0.43131(13) 0.0114(3) Uani 1 1 d . . . . .
C2 C 0.4036(3) 0.72412(11) 0.39776(14) 0.0105(4) Uani 1 1 d . . . . .
N2 N 0.4903(2) 0.77311(10) 0.44013(13) 0.0117(3) Uani 1 1 d . . . . .
C1 C 0.5559(4) 0.54026(17) 0.2497(2) 0.0301(7) Uani 1 1 d . . . . .
H1A H 0.5386 0.4921 0.2409 0.045 Uiso 1 1 calc GR . . . .
H1B H 0.6506 0.5517 0.2393 0.045 Uiso 1 1 calc GR . . . .
H1C H 0.4805 0.5653 0.2101 0.045 Uiso 1 1 calc GR . . . .
C0AA C 0.5527(3) 0.55851(14) 0.34234(18) 0.0183(5) Uani 1 1 d . . . . .
H0AA H 0.5853 0.6060 0.3528 0.022 Uiso 1 1 calc R . . . .
C3 C 0.3991(3) 0.55265(13) 0.35761(16) 0.0145(4) Uani 1 1 d . . . . .
C4 C 0.3309(3) 0.60367(12) 0.39523(15) 0.0123(4) Uani 1 1 d . . . . .
C5 C 0.4515(3) 0.84387(12) 0.42872(15) 0.0130(4) Uani 1 1 d . . . . .
C6 C 0.3516(3) 0.86936(13) 0.47382(16) 0.0161(4) Uani 1 1 d . . . . .
C7 C 0.2934(3) 0.82764(15) 0.53875(17) 0.0188(5) Uani 1 1 d . . . . .
H7 H 0.3255 0.7803 0.5351 0.023 Uiso 1 1 calc R . . . .
C8 C 0.3578(4) 0.8535(2) 0.63016(19) 0.0296(6) Uani 1 1 d . . . . .
H8A H 0.3257 0.8996 0.6355 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.4636 0.8523 0.6414 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.3250 0.8250 0.6717 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.7941(3) 0.89619(18) 0.4059(2) 0.0259(6) Uani 1 1 d . . . . .
H9A H 0.7884 0.9451 0.4009 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.8795 0.8802 0.3873 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.8015 0.8833 0.4657 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.6558(3) 0.86449(14) 0.34865(17) 0.0176(5) Uani 1 1 d . . . . .
H10 H 0.6646 0.8147 0.3533 0.021 Uiso 1 1 calc R . . . .
C11 C 0.5226(3) 0.88612(13) 0.38067(16) 0.0152(4) Uani 1 1 d . . . . .
C12 C 0.4757(3) 0.95293(13) 0.36974(18) 0.0196(5) Uani 1 1 d . . . . .
H12 H 0.5185 0.9821 0.3359 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3674(3) 0.97748(15) 0.4075(2) 0.0239(5) Uani 1 1 d . . . . .
H13 H 0.3336 1.0221 0.3964 0.029 Uiso 1 1 calc R . . . .
C14 C 0.3093(3) 0.93694(14) 0.46087(19) 0.0213(5) Uani 1 1 d . . . . .
H14 H 0.2401 0.9548 0.4891 0.026 Uiso 1 1 calc R . . . .
C15 C 0.1261(3) 0.82838(18) 0.5208(2) 0.0247(6) Uani 1 1 d . . . . .
H15A H 0.0927 0.8738 0.5293 0.037 Uiso 1 1 calc GR . . . .
H15B H 0.0938 0.7975 0.5600 0.037 Uiso 1 1 calc GR . . . .
H15C H 0.0859 0.8144 0.4616 0.037 Uiso 1 1 calc GR . . . .
B1 B 0.2931(3) 0.73048(14) 0.30299(17) 0.0133(4) Uani 1 1 d . . . . .
H1 H 0.2323 0.6891 0.2947 0.016 Uiso 1 1 calc R . . . .
C17 C 0.5172(3) 0.64783(13) 0.51501(16) 0.0155(4) Uani 1 1 d . . . . .
H17A H 0.5392 0.5994 0.5201 0.019 Uiso 1 1 calc R . . . .
H17B H 0.4711 0.6607 0.5621 0.019 Uiso 1 1 calc R . . . .
C18 C 0.6572(3) 0.68775(13) 0.52177(17) 0.0156(4) Uani 1 1 d . . . . .
H18A H 0.7250 0.6791 0.5774 0.019 Uiso 1 1 calc R . . . .
H18B H 0.7046 0.6748 0.4753 0.019 Uiso 1 1 calc R . . . .
C19 C 0.6150(3) 0.76132(13) 0.51397(16) 0.0163(4) Uani 1 1 d . . . . .
H19A H 0.5892 0.7762 0.5674 0.020 Uiso 1 1 calc R . . . .
H19B H 0.6987 0.7882 0.5064 0.020 Uiso 1 1 calc R . . . .
C20 C 0.1874(3) 0.59657(13) 0.40678(16) 0.0145(4) Uani 1 1 d . . . . .
C21 C 0.1076(3) 0.65220(14) 0.44305(17) 0.0170(4) Uani 1 1 d . . . . .
H21 H 0.1694 0.6933 0.4497 0.020 Uiso 1 1 calc R . . . .
C22 C 0.0841(4) 0.63353(19) 0.5316(2) 0.0301(7) Uani 1 1 d . . . . .
H22A H 0.0346 0.6703 0.5534 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.1778 0.6254 0.5709 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.0249 0.5929 0.5269 0.045 Uiso 1 1 calc GR . . . .
C23 C -0.0393(3) 0.66940(16) 0.3818(2) 0.0226(5) Uani 1 1 d . . . . .
H23A H -0.1060 0.6317 0.3797 0.034 Uiso 1 1 calc GR . . . .
H23B H -0.0245 0.6780 0.3243 0.034 Uiso 1 1 calc GR . . . .
H23C H -0.0802 0.7094 0.4027 0.034 Uiso 1 1 calc GR . . . .
C24 C 0.1155(3) 0.53553(14) 0.38275(19) 0.0198(5) Uani 1 1 d . . . . .
H24 H 0.0202 0.5294 0.3906 0.024 Uiso 1 1 calc R . . . .
C25 C 0.1823(3) 0.48398(15) 0.3476(2) 0.0223(5) Uani 1 1 d . . . . .
H25 H 0.1332 0.4428 0.3325 0.027 Uiso 1 1 calc R . . . .
C26 C 0.3219(3) 0.49300(13) 0.33460(18) 0.0193(5) Uani 1 1 d . . . . .
H26 H 0.3654 0.4578 0.3095 0.023 Uiso 1 1 calc R . . . .
C27 C 0.6604(3) 0.51305(17) 0.4044(2) 0.0276(6) Uani 1 1 d . . . . .
H27A H 0.6590 0.5245 0.4636 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.7580 0.5198 0.3955 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.6324 0.4661 0.3935 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.6498(3) 0.88453(17) 0.25573(19) 0.0247(6) Uani 1 1 d . . . . .
H28A H 0.5637 0.8648 0.2182 0.037 Uiso 1 1 calc GR . . . .
H28B H 0.7365 0.8682 0.2390 0.037 Uiso 1 1 calc GR . . . .
H28C H 0.6451 0.9334 0.2506 0.037 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C4 125.5(2) . . ?
C2 N1 C17 121.2(2) . . ?
C4 N1 C17 113.17(19) . . ?
N1 C2 N2 118.2(2) . . ?
N1 C2 B1 115.01(19) . . ?
N2 C2 B1 126.4(2) . . ?
C2 N2 C5 121.8(2) . . ?
C2 N2 C19 124.4(2) . . ?
C5 N2 C19 112.59(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C0AA C1 H1A 109.5 . . ?
C0AA C1 H1B 109.5 . . ?
C0AA C1 H1C 109.5 . . ?
C1 C0AA H0AA 108.3 . . ?
C1 C0AA C3 111.4(3) . . ?
C1 C0AA C27 109.1(3) . . ?
C3 C0AA H0AA 108.3 . . ?
C3 C0AA C27 111.4(2) . . ?
C27 C0AA H0AA 108.3 . . ?
C4 C3 C0AA 123.9(2) . . ?
C26 C3 C0AA 118.7(2) . . ?
C26 C3 C4 117.4(2) . . ?
C3 C4 N1 118.1(2) . . ?
C3 C4 C20 122.0(2) . . ?
C20 C4 N1 119.6(2) . . ?
C6 C5 N2 117.6(2) . . ?
C6 C5 C11 121.6(2) . . ?
C11 C5 N2 120.5(2) . . ?
C5 C6 C7 122.8(2) . . ?
C14 C6 C5 118.1(3) . . ?
C14 C6 C7 119.0(2) . . ?
C6 C7 H7 108.2 . . ?
C6 C7 C8 109.8(2) . . ?
C6 C7 C15 112.5(2) . . ?
C8 C7 H7 108.2 . . ?
C8 C7 C15 109.9(2) . . ?
C15 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
C9 C10 H10 108.4 . . ?
C11 C10 C9 109.7(2) . . ?
C11 C10 H10 108.4 . . ?
C28 C10 C9 107.9(2) . . ?
C28 C10 H10 108.4 . . ?
C28 C10 C11 113.7(2) . . ?
C5 C11 C10 123.3(2) . . ?
C12 C11 C5 117.2(2) . . ?
C12 C11 C10 119.3(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C6 C14 H14 119.6 . . ?
C13 C14 C6 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
I1 B1 H1 106.6 . . ?
I2 B1 I1 111.54(11) . . ?
I2 B1 H1 106.6 . . ?
C2 B1 I1 103.74(15) . . ?
C2 B1 I2 120.81(17) . . ?
C2 B1 H1 106.6 . . ?
N1 C17 H17A 109.8 . . ?
N1 C17 H17B 109.8 . . ?
N1 C17 C18 109.4(2) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 C17 106.8(2) . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
N2 C19 C18 111.4(2) . . ?
N2 C19 H19A 109.4 . . ?
N2 C19 H19B 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C4 C20 C21 123.3(2) . . ?
C24 C20 C4 118.0(2) . . ?
C24 C20 C21 118.8(2) . . ?
C20 C21 H21 107.9 . . ?
C20 C21 C22 111.4(2) . . ?
C20 C21 C23 111.8(2) . . ?
C22 C21 H21 107.9 . . ?
C22 C21 C23 109.9(2) . . ?
C23 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 119.6 . . ?
C25 C24 C20 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C3 C26 H26 119.1 . . ?
C25 C26 C3 121.7(3) . . ?
C25 C26 H26 119.1 . . ?
C0AA C27 H27A 109.5 . . ?
C0AA C27 H27B 109.5 . . ?
C0AA C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
I1 B1 2.279(3) . ?
I2 B1 2.264(3) . ?
N1 C2 1.350(3) . ?
N1 C4 1.462(3) . ?
N1 C17 1.484(3) . ?
C2 N2 1.357(3) . ?
C2 B1 1.643(4) . ?
N2 C5 1.461(3) . ?
N2 C19 1.491(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C0AA 1.537(4) . ?
C0AA H0AA 1.0000 . ?
C0AA C3 1.539(4) . ?
C0AA C27 1.549(4) . ?
C3 C4 1.415(3) . ?
C3 C26 1.404(4) . ?
C4 C20 1.425(3) . ?
C5 C6 1.414(3) . ?
C5 C11 1.415(3) . ?
C6 C7 1.534(4) . ?
C6 C14 1.410(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.544(4) . ?
C7 C15 1.550(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.556(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.534(4) . ?
C10 C28 1.533(4) . ?
C11 C12 1.405(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
B1 H1 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.534(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.533(4) . ?
C20 C24 1.407(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.534(4) . ?
C21 C23 1.551(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.395(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(4) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
N1 C2 N2 C5 -157.2(2) . . . . ?
N1 C2 N2 C19 9.8(4) . . . . ?
N1 C2 B1 I1 -95.4(2) . . . . ?
N1 C2 B1 I2 138.73(18) . . . . ?
N1 C4 C20 C21 10.1(3) . . . . ?
N1 C4 C20 C24 -170.6(2) . . . . ?
N1 C17 C18 C19 59.8(3) . . . . ?
C2 N1 C4 C3 108.7(3) . . . . ?
C2 N1 C4 C20 -77.8(3) . . . . ?
C2 N1 C17 C18 -39.7(3) . . . . ?
C2 N2 C5 C6 80.0(3) . . . . ?
C2 N2 C5 C11 -105.9(3) . . . . ?
C2 N2 C19 C18 14.5(3) . . . . ?
N2 C2 B1 I1 77.9(3) . . . . ?
N2 C2 B1 I2 -48.0(3) . . . . ?
N2 C5 C6 C7 5.1(4) . . . . ?
N2 C5 C6 C14 -177.7(2) . . . . ?
N2 C5 C11 C10 -8.8(4) . . . . ?
N2 C5 C11 C12 177.6(2) . . . . ?
C1 C0AA C3 C4 -129.5(3) . . . . ?
C1 C0AA C3 C26 51.7(3) . . . . ?
C0AA C3 C4 N1 -7.9(4) . . . . ?
C0AA C3 C4 C20 178.9(2) . . . . ?
C0AA C3 C26 C25 179.3(3) . . . . ?
C3 C4 C20 C21 -176.8(2) . . . . ?
C3 C4 C20 C24 2.6(4) . . . . ?
C4 N1 C2 N2 178.7(2) . . . . ?
C4 N1 C2 B1 -7.4(3) . . . . ?
C4 N1 C17 C18 144.8(2) . . . . ?
C4 C3 C26 C25 0.4(4) . . . . ?
C4 C20 C21 C22 -112.0(3) . . . . ?
C4 C20 C21 C23 124.6(3) . . . . ?
C4 C20 C24 C25 -0.9(4) . . . . ?
C5 N2 C19 C18 -177.4(2) . . . . ?
C5 C6 C7 C8 109.0(3) . . . . ?
C5 C6 C7 C15 -128.3(3) . . . . ?
C5 C6 C14 C13 -1.9(4) . . . . ?
C5 C11 C12 C13 2.5(4) . . . . ?
C6 C5 C11 C10 165.1(2) . . . . ?
C6 C5 C11 C12 -8.5(4) . . . . ?
C7 C6 C14 C13 175.4(3) . . . . ?
C9 C10 C11 C5 -103.2(3) . . . . ?
C9 C10 C11 C12 70.3(3) . . . . ?
C10 C11 C12 C13 -171.4(3) . . . . ?
C11 C5 C6 C7 -168.9(2) . . . . ?
C11 C5 C6 C14 8.3(4) . . . . ?
C11 C12 C13 C14 3.6(4) . . . . ?
C12 C13 C14 C6 -3.9(4) . . . . ?
C14 C6 C7 C8 -68.1(3) . . . . ?
C14 C6 C7 C15 54.6(3) . . . . ?
B1 C2 N2 C5 29.8(4) . . . . ?
B1 C2 N2 C19 -163.2(2) . . . . ?
C17 N1 C2 N2 3.8(3) . . . . ?
C17 N1 C2 B1 177.7(2) . . . . ?
C17 N1 C4 C3 -76.0(3) . . . . ?
C17 N1 C4 C20 97.4(3) . . . . ?
C17 C18 C19 N2 -47.8(3) . . . . ?
C19 N2 C5 C6 -88.4(3) . . . . ?
C19 N2 C5 C11 85.7(3) . . . . ?
C20 C24 C25 C26 -1.0(4) . . . . ?
C21 C20 C24 C25 178.5(3) . . . . ?
C24 C20 C21 C22 68.7(3) . . . . ?
C24 C20 C21 C23 -54.7(3) . . . . ?
C24 C25 C26 C3 1.3(4) . . . . ?
C26 C3 C4 N1 170.9(2) . . . . ?
C26 C3 C4 C20 -2.3(4) . . . . ?
C27 C0AA C3 C4 108.4(3) . . . . ?
C27 C0AA C3 C26 -70.4(3) . . . . ?
C28 C10 C11 C5 135.8(3) . . . . ?
C28 C10 C11 C12 -50.7(3) . . . . ?
