#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:49:01 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134121.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_7134121
loop_
_publ_author_name
'Chen, Xi-Meng'
'Chi, Jing-Xian'
'Li, Yin-Yin'
'Ge, Yi-Wen'
'Wang, Peng'
'Wang, Hongju'
'Jiang, Kai'
'Ma, Yan-Na'
'Chen, Xuenian'
_publ_section_title
;
 Synthesis, structures, and optical properties of N-heterocycle and amino
 acid ester-coordinated B₃H₇.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2313
_journal_page_last               2316
_journal_paper_doi               10.1039/d4cc05845c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C11 H16 B3 N'
_chemical_formula_sum            'C11 H16 B3 N'
_chemical_formula_weight         194.68
_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   mixed
_audit_creation_date             2024-12-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-25 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.947(3)
_cell_angle_beta                 106.184(4)
_cell_angle_gamma                96.479(3)
_cell_formula_units_Z            4
_cell_length_a                   8.9433(4)
_cell_length_b                   9.1729(3)
_cell_length_c                   15.5599(5)
_cell_measurement_reflns_used    4489
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.2990
_cell_measurement_theta_min      5.1690
_cell_volume                     1184.83(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -77.00   1.00    1.00    --  -35.62-162.00 -69.00   25
  2  ω    -65.00 -40.00   1.00    1.00    --  -35.62 117.00 168.00   25
  3  ω    -92.00 -67.00   1.00    1.00    --  -35.62 162.00 -41.00   25
  4  ω     23.00  82.00   1.00    1.00    --   35.62-117.00  81.00   59
  5  ω     80.00 105.00   1.00    1.00    --   35.62-162.00 -69.00   25
  6  ω     40.00 110.00   1.00    1.00    --  106.81-117.00  81.00   70
  7  ω    100.00 137.00   1.00    1.00    --  106.81-162.00 -69.00   37
  8  ω    103.00 129.00   1.00    1.00    --  106.81 117.00 168.00   26
  9  ω     95.00 127.00   1.00    1.00    --  106.81 162.00 -41.00   32
 10  ω   -107.00 -81.00   1.00    1.00    --  -35.62-178.00   0.00   26
 11  ω   -105.00 -53.00   1.00    1.00    --  -35.62 -38.00  60.00   52
 12  ω    -74.00 -19.00   1.00    1.00    --  -35.62 -38.00 -30.00   55
 13  ω    -78.00 -39.00   1.00    1.00    --  -35.62-178.00   0.00   39
 14  ω     30.00 103.00   1.00    1.00    --   35.62  38.00 -30.00   73
 15  ω    -33.00  39.00   1.00    1.00    --   35.62 -38.00 150.00   72
 16  ω     81.00 107.00   1.00    1.00    --   35.62 178.00  60.00   26
 17  ω    -21.00  62.00   1.00    1.00    --   35.62 -77.00-120.00   83
 18  ω    117.00 175.00   1.00    1.00    --  106.81  45.00-150.00   58
 19  ω     77.00 108.00   1.00    1.00    --  106.81-111.00 -60.00   31
 20  ω     89.00 141.00   1.00    1.00    --  106.81 178.00  90.00   52
 21  ω     41.00  85.00   1.00    1.00    --  106.81-111.00 -90.00   44
 22  ω    109.00 173.00   1.00    1.00    --  106.81  77.00 150.00   64
 23  ω    109.00 135.00   1.00    1.00    --  106.81  77.00  90.00   26
 24  ω     89.00 171.00   1.00    1.00    --  106.81  61.00-120.00   82
 25  ω     51.00  77.00   1.00    1.00    --  106.81 -30.00  90.00   26
 26  ω     37.00 104.00   1.00    1.00    --  106.81 -95.00  90.00   67
 27  ω    148.00 173.00   1.00    1.00    --  106.81 111.00 -60.00   25
 28  ω    111.00 155.00   1.00    1.00    --  106.81 111.00  30.00   44
 29  ω    145.00 174.00   1.00    1.00    --  106.81  77.00  90.00   29
 30  ω     50.00 124.00   1.00    1.00    --  106.81 -45.00  60.00   74
 31  ω     85.00 126.00   1.00    1.00    --  106.81 -30.00  90.00   41
 32  ω    114.00 174.00   1.00    1.00    --  106.81 111.00  60.00   60
 33  ω     51.00  76.00   1.00    1.00    --  106.81-111.00  30.00   25
 34  ω     96.00 174.00   1.00    1.00    --  106.81  45.00 120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8764
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.314
_diffrn_reflns_theta_min         4.988
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0444
_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)+(0.0552P)²+0.1546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3907
_reflns_number_total             4485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05845c2.cif
_cod_data_source_block           20231213-cjx_auto
_cod_depositor_comments
'Adding full bibliography for 7134119--7134122.cif.'
_cod_database_code               7134121
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.958
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
N1 N 0.76344(13) 0.70155(12) 0.37599(7) 0.0459(3) Uani 1 1 d . . . . .
C1 C 0.60695(16) 0.65360(15) 0.33646(9) 0.0528(3) Uani 1 1 d . . . . .
H1 H 0.569812 0.605685 0.274321 0.063 Uiso 1 1 calc R U . . .
C2 C 0.50014(16) 0.67254(15) 0.38410(9) 0.0518(3) Uani 1 1 d . . . . .
H2 H 0.392947 0.636959 0.354246 0.062 Uiso 1 1 calc R U . . .
C3 C 0.55143(15) 0.74497(13) 0.47720(9) 0.0432(3) Uani 1 1 d . . . . .
C4 C 0.71318(16) 0.79773(16) 0.51644(9) 0.0503(3) Uani 1 1 d . . . . .
H4 H 0.753074 0.849795 0.577776 0.060 Uiso 1 1 calc R U . . .
C5 C 0.81397(16) 0.77336(16) 0.46515(9) 0.0516(3) Uani 1 1 d . . . . .
H5 H 0.921766 0.808012 0.493302 0.062 Uiso 1 1 calc R U . . .
C6 C 0.44142(15) 0.76635(14) 0.53213(9) 0.0450(3) Uani 1 1 d . . . . .
C7 C 0.31512(17) 0.65330(17) 0.52066(11) 0.0585(4) Uani 1 1 d . . . . .
H7 H 0.296951 0.563790 0.476584 0.070 Uiso 1 1 calc R U . . .
C8 C 0.21639(19) 0.6740(2) 0.57490(13) 0.0695(5) Uani 1 1 d . . . . .
H8 H 0.134146 0.596933 0.568352 0.083 Uiso 1 1 calc R U . . .
C9 C 0.23914(19) 0.8082(2) 0.63857(12) 0.0694(5) Uani 1 1 d . . . . .
H9 H 0.171494 0.822032 0.674097 0.083 Uiso 1 1 calc R U . . .
C10 C 0.3621(2) 0.9212(2) 0.64924(11) 0.0652(4) Uani 1 1 d . . . . .
H10 H 0.376855 1.012221 0.691513 0.078 Uiso 1 1 calc R U . . .
C11 C 0.46385(17) 0.90009(16) 0.59734(9) 0.0531(3) Uani 1 1 d . . . . .
H11 H 0.548371 0.976227 0.606117 0.064 Uiso 1 1 calc R U . . .
B1 B 0.8721(3) 0.7736(3) 0.23165(14) 0.0713(5) Uani 1 1 d . . . . .
H1A H 0.894(2) 0.7130(19) 0.1672(12) 0.080(5) Uiso 1 1 d . . . . .
H1B H 0.756(2) 0.808(2) 0.2238(13) 0.100(6) Uiso 1 1 d . . . . .
H1C H 0.973(2) 0.885(2) 0.2656(14) 0.103(7) Uiso 1 1 d . . . . .
B2 B 0.8850(2) 0.66677(19) 0.32038(12) 0.0534(4) Uani 1 1 d . . . . .
H2A H 0.992(2) 0.6410(19) 0.3675(12) 0.083(5) Uiso 1 1 d . . . . .
H2B H 0.831(2) 0.565(2) 0.2675(12) 0.088(6) Uiso 1 1 d . . . . .
B3 B 1.0285(3) 0.8303(3) 0.32942(15) 0.0744(6) Uani 1 1 d . . . . .
H3A H 1.146(2) 0.809(2) 0.3246(13) 0.090(6) Uiso 1 1 d . . . . .
H3B H 1.032(2) 0.914(2) 0.3922(13) 0.090(6) Uiso 1 1 d . . . . .
N2 N 0.72282(12) 0.82135(11) 0.86598(7) 0.0424(2) Uani 1 1 d . . . . .
C12 C 0.57668(15) 0.74129(15) 0.82311(9) 0.0473(3) Uani 1 1 d . . . . .
H12 H 0.544955 0.706654 0.759495 0.057 Uiso 1 1 calc R U . . .
C13 C 0.47266(15) 0.70884(15) 0.86979(9) 0.0483(3) Uani 1 1 d . . . . .
H13 H 0.372366 0.653272 0.837558 0.058 Uiso 1 1 calc R U . . .
C14 C 0.51585(14) 0.75835(13) 0.96504(8) 0.0411(3) Uani 1 1 d . . . . .
C15 C 0.66507(15) 0.84635(15) 1.00784(9) 0.0482(3) Uani 1 1 d . . . . .
H15 H 0.698196 0.885987 1.071056 0.058 Uiso 1 1 calc R U . . .
C16 C 0.76348(16) 0.87486(15) 0.95717(9) 0.0493(3) Uani 1 1 d . . . . .
H16 H 0.862770 0.933894 0.987393 0.059 Uiso 1 1 calc R U . . .
C17 C 0.41087(14) 0.71842(14) 1.01865(9) 0.0433(3) Uani 1 1 d . . . . .
C18 C 0.31365(16) 0.57804(16) 0.99161(11) 0.0546(3) Uani 1 1 d . . . . .
H18 H 0.313449 0.509806 0.939063 0.066 Uiso 1 1 calc R U . . .
C19 C 0.21717(18) 0.53908(18) 1.04229(13) 0.0664(4) Uani 1 1 d . . . . .
H19 H 0.153699 0.444238 1.024255 0.080 Uiso 1 1 calc R U . . .
C20 C 0.21469(19) 0.6400(2) 1.11924(12) 0.0683(5) Uani 1 1 d . . . . .
H20 H 0.148391 0.613920 1.152600 0.082 Uiso 1 1 calc R U . . .
C21 C 0.31035(19) 0.77974(19) 1.14698(11) 0.0638(4) Uani 1 1 d . . . . .
H21 H 0.308861 0.847964 1.199106 0.077 Uiso 1 1 calc R U . . .
C22 C 0.40867(17) 0.81839(16) 1.09713(10) 0.0524(3) Uani 1 1 d . . . . .
H22 H 0.473963 0.912389 1.116438 0.063 Uiso 1 1 calc R U . . .
B4 B 0.8856(2) 0.6810(2) 0.74842(13) 0.0594(4) Uani 1 1 d . . . . .
H4A H 0.9111(18) 0.6834(17) 0.6819(11) 0.064(4) Uiso 1 1 d . . . . .
H4B H 0.7845(19) 0.5938(18) 0.7419(11) 0.072(5) Uiso 1 1 d . . . . .
H4C H 1.005(2) 0.6491(19) 0.7991(11) 0.074(5) Uiso 1 1 d . . . . .
B5 B 0.84231(19) 0.85468(18) 0.81026(11) 0.0480(3) Uani 1 1 d . . . . .
H5A H 0.9171(18) 0.9653(17) 0.8468(10) 0.063(4) Uiso 1 1 d . . . . .
H5B H 0.7723(19) 0.8684(18) 0.7420(11) 0.070(5) Uiso 1 1 d . . . . .
B6 B 1.0252(2) 0.7797(2) 0.84873(13) 0.0602(4) Uani 1 1 d . . . . .
H6A H 1.030(2) 0.7676(18) 0.9198(11) 0.075(5) Uiso 1 1 d . . . . .
H6B H 1.134(2) 0.8448(18) 0.8433(11) 0.072(5) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 B2 121.13(11) . . ?
C5 N1 C1 117.66(11) . . ?
C5 N1 B2 121.13(11) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.59(12) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.29(12) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C6 122.47(12) . . ?
C4 C3 C2 116.42(12) . . ?
C4 C3 C6 121.11(12) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.34(12) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 122.66(12) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C7 C6 C3 121.04(12) . . ?
C11 C6 C3 120.26(12) . . ?
C11 C6 C7 118.70(13) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.03(15) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.52(15) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.75(15) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.17(15) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.79(14) . . ?
C10 C11 H11 119.6 . . ?
H1A B1 H1B 117.2(13) . . ?
H1A B1 H1C 107.6(13) . . ?
H1B B1 H1C 108.1(14) . . ?
B2 B1 H1A 115.0(9) . . ?
B2 B1 H1B 102.0(10) . . ?
B2 B1 H1C 106.3(10) . . ?
B3 B1 H1A 117.7(9) . . ?
B3 B1 H1B 124.3(10) . . ?
B3 B1 H1C 45.3(10) . . ?
B3 B1 B2 61.93(11) . . ?
N1 B2 B1 112.26(12) . . ?
N1 B2 H2A 108.4(9) . . ?
N1 B2 H2B 107.4(10) . . ?
N1 B2 B3 114.08(13) . . ?
B1 B2 H2A 128.8(9) . . ?
B1 B2 H2B 89.5(10) . . ?
H2A B2 H2B 106.7(13) . . ?
B3 B2 B1 55.66(12) . . ?
B3 B2 H2A 80.1(9) . . ?
B3 B2 H2B 133.2(10) . . ?
B1 B3 H1C 45.3(10) . . ?
B1 B3 B2 62.40(12) . . ?
B1 B3 H3A 117.5(10) . . ?
B1 B3 H3B 125.2(10) . . ?
H1C B3 H3A 105.9(13) . . ?
H1C B3 H3B 105.4(13) . . ?
B2 B3 H1C 106.8(10) . . ?
B2 B3 H3A 116.8(10) . . ?
B2 B3 H3B 106.3(9) . . ?
H3A B3 H3B 114.9(13) . . ?
C12 N2 B5 121.26(11) . . ?
C16 N2 C12 117.66(11) . . ?
C16 N2 B5 121.07(11) . . ?
N2 C12 H12 118.8 . . ?
N2 C12 C13 122.33(12) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.56(12) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C17 122.33(11) . . ?
C15 C14 C13 116.31(11) . . ?
C15 C14 C17 121.35(11) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.20(12) . . ?
C16 C15 H15 119.9 . . ?
N2 C16 C15 122.83(12) . . ?
N2 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C18 C17 C14 120.15(12) . . ?
C22 C17 C14 121.16(12) . . ?
C22 C17 C18 118.69(12) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.43(14) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.25(15) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.04(14) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.88(15) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.70(14) . . ?
C21 C22 H22 119.6 . . ?
H4A B4 H4B 114.1(11) . . ?
H4A B4 H4C 105.6(11) . . ?
H4B B4 H4C 107.2(11) . . ?
B5 B4 H4A 117.4(8) . . ?
B5 B4 H4B 103.8(8) . . ?
B5 B4 H4C 108.2(8) . . ?
B6 B4 H4A 118.0(8) . . ?
B6 B4 H4B 126.4(8) . . ?
B6 B4 H4C 47.2(8) . . ?
B6 B4 B5 62.13(10) . . ?
N2 B5 B4 112.37(11) . . ?
N2 B5 H5A 107.0(8) . . ?
N2 B5 H5B 107.9(8) . . ?
N2 B5 B6 112.42(11) . . ?
B4 B5 H5A 131.9(8) . . ?
B4 B5 H5B 86.9(8) . . ?
H5A B5 H5B 106.4(11) . . ?
B6 B5 B4 55.60(10) . . ?
B6 B5 H5A 84.6(8) . . ?
B6 B5 H5B 132.7(8) . . ?
B4 B6 H4C 46.3(8) . . ?
B4 B6 B5 62.27(10) . . ?
B4 B6 H6A 126.0(9) . . ?
B4 B6 H6B 117.6(8) . . ?
H4C B6 H6A 107.6(11) . . ?
H4C B6 H6B 106.7(11) . . ?
B5 B6 H4C 107.5(8) . . ?
B5 B6 H6A 103.4(9) . . ?
B5 B6 H6B 115.9(9) . . ?
H6A B6 H6B 115.2(12) . . ?
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 C1 1.3450(17) . ?
N1 C5 1.3413(16) . ?
N1 B2 1.5907(18) . ?
C1 H1 0.9300 . ?
C1 C2 1.3694(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.3949(18) . ?
C3 C4 1.3918(18) . ?
C3 C6 1.4784(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.3704(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.3915(19) . ?
C6 C11 1.3903(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.3813(19) . ?
C11 H11 0.9300 . ?
B1 H1A 1.131(17) . ?
B1 H1B 1.10(2) . ?
B1 H1C 1.21(2) . ?
B1 B2 1.825(3) . ?
B1 B3 1.700(3) . ?
B2 H2A 1.111(18) . ?
B2 H2B 1.078(18) . ?
B2 B3 1.817(3) . ?
B3 H1C 1.21(2) . ?
B3 H3A 1.105(19) . ?
B3 H3B 1.114(19) . ?
N2 C12 1.3431(16) . ?
N2 C16 1.3394(16) . ?
N2 B5 1.5907(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.3703(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.3920(17) . ?
C14 C15 1.3905(17) . ?
C14 C17 1.4788(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.3703(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.3888(18) . ?
C17 C22 1.3873(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.3823(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.3837(19) . ?
C22 H22 0.9300 . ?
B4 H4A 1.125(15) . ?
B4 H4B 1.106(16) . ?
B4 H4C 1.241(17) . ?
B4 B5 1.838(2) . ?
B4 B6 1.714(3) . ?
B5 H5A 1.102(15) . ?
B5 H5B 1.110(16) . ?
B5 B6 1.836(2) . ?
B6 H4C 1.260(17) . ?
B6 H6A 1.121(16) . ?
B6 H6B 1.118(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.5(2) . . . . ?
N1 B2 B3 B1 -101.37(15) . . . . ?
C1 N1 C5 C4 0.6(2) . . . . ?
C1 N1 B2 B1 70.46(17) . . . . ?
C1 N1 B2 B3 131.47(15) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C1 C2 C3 C6 -179.08(12) . . . . ?
C2 C3 C4 C5 -2.13(19) . . . . ?
C2 C3 C6 C7 39.82(19) . . . . ?
C2 C3 C6 C11 -140.95(14) . . . . ?
C3 C4 C5 N1 1.3(2) . . . . ?
C3 C6 C7 C8 178.01(13) . . . . ?
C3 C6 C11 C10 -179.84(13) . . . . ?
C4 C3 C6 C7 -140.56(14) . . . . ?
C4 C3 C6 C11 38.67(18) . . . . ?
C5 N1 C1 C2 -1.5(2) . . . . ?
C5 N1 B2 B1 -112.78(16) . . . . ?
C5 N1 B2 B3 -51.77(19) . . . . ?
C6 C3 C4 C5 178.23(12) . . . . ?
C6 C7 C8 C9 2.0(2) . . . . ?
C7 C6 C11 C10 -0.6(2) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C8 C9 C10 C11 -0.8(2) . . . . ?
C9 C10 C11 C6 1.6(2) . . . . ?
C11 C6 C7 C8 -1.2(2) . . . . ?
B2 N1 C1 C2 175.40(13) . . . . ?
B2 N1 C5 C4 -176.28(13) . . . . ?
B3 B1 B2 N1 104.74(15) . . . . ?
N2 C12 C13 C14 -0.2(2) . . . . ?
N2 B5 B6 B4 102.50(13) . . . . ?
C12 N2 C16 C15 2.5(2) . . . . ?
C12 N2 B5 B4 -59.99(16) . . . . ?
C12 N2 B5 B6 -120.58(14) . . . . ?
C12 C13 C14 C15 2.74(19) . . . . ?
C12 C13 C14 C17 -176.35(12) . . . . ?
C13 C14 C15 C16 -2.7(2) . . . . ?
C13 C14 C17 C18 34.82(18) . . . . ?
C13 C14 C17 C22 -146.07(13) . . . . ?
C14 C15 C16 N2 0.1(2) . . . . ?
C14 C17 C18 C19 178.93(13) . . . . ?
C14 C17 C22 C21 -179.80(12) . . . . ?
C15 C14 C17 C18 -144.23(14) . . . . ?
C15 C14 C17 C22 34.88(19) . . . . ?
C16 N2 C12 C13 -2.5(2) . . . . ?
C16 N2 B5 B4 121.38(14) . . . . ?
C16 N2 B5 B6 60.79(16) . . . . ?
C17 C14 C15 C16 176.40(12) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C18 C17 C22 C21 -0.7(2) . . . . ?
C18 C19 C20 C21 -1.0(2) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C20 C21 C22 C17 0.7(2) . . . . ?
C22 C17 C18 C19 -0.2(2) . . . . ?
B5 N2 C12 C13 178.81(12) . . . . ?
B5 N2 C16 C15 -178.77(13) . . . . ?
B6 B4 B5 N2 -102.60(13) . . . . ?
