#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:46:21 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715773.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_7715773
loop_
_publ_author_name
'Beckmann, J. Louis'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Lamm, Jan-Hendrik'
'Mitzel, Norbert W.'
_publ_section_title
;
 Bidentate boron Lewis acids: synthesis by tin boron exchange reaction and
 host-guest complex formation.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7958
_journal_page_last               7964
_journal_paper_doi               10.1039/d4dt00782d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C14 H22 B N'
_chemical_formula_sum            'C14 H22 B N'
_chemical_formula_weight         215.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-19
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0828(11)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.22709(18)
_cell_length_b                   15.98244(15)
_cell_length_c                   23.7578(2)
_cell_measurement_reflns_used    27229
_cell_measurement_temperature    99.94(15)
_cell_measurement_theta_max      76.4390
_cell_measurement_theta_min      3.3330
_cell_volume                     5318.70(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  29.00   1.00    1.00    --  -38.50  57.00 120.00   50
  2  ω    -85.00 -10.00   1.00    1.00    --  -38.50 125.00 -90.00   75
  3  ω    -64.00  27.00   1.00    1.00    --  -38.50  57.00-120.00   91
  4  ω    -19.00  73.00   1.00    1.00    --   42.70 -77.00  60.00   92
  5  ω     57.00  95.00   1.00    1.00    --   42.70  70.00   4.69   38
  6  ω     62.00 111.00   1.00    1.00    --   42.70  57.00 -30.00   49
  7  ω     18.00  48.00   1.00    1.00    --   42.70  57.00  90.00   30
  8  ω     11.00  36.00   1.00    1.00    --   42.70  82.00  43.92   25
  9  ω     11.00  36.00   1.00    1.00    --   42.70  81.00 151.02   25
 10  ω     18.00  55.00   1.00    1.00    --   42.70  57.00 -30.00   37
 11  ω     59.00 111.00   1.00    1.00    --   42.70  57.00-120.00   52
 12  ω     22.00  49.00   1.00    1.00    --   42.70  38.00 150.00   27
 13  ω     52.00 105.00   1.00    1.00    --   42.70  38.00 150.00   53
 14  ω     14.00  46.00   1.00    1.00    --   42.70  70.00   4.69   32
 15  ω     29.00 104.00   1.00    1.00    --   42.70  38.00-150.00   75
 16  ω     24.00  57.00   1.00    1.00    --   42.70  57.00-120.00   33
 17  ω     12.00  41.00   1.00    1.00    --   42.70  78.00-156.17   29
 18  ω     12.00  37.00   1.00    1.00    --   42.70  78.00 112.62   25
 19  ω     12.00  38.00   1.00    1.00    --   42.70  79.00 -78.73   26
 20  ω     51.00 111.00   1.00    1.00    --   42.70  57.00  90.00   60
 21  ω    143.00 178.00   1.00    1.50    --  111.00  61.00 113.92   35
 22  ω     87.00 114.00   1.00    1.50    --  111.00  61.00 113.92   27
 23  ω     84.00 148.00   1.00    1.50    --  111.00  67.00   8.02   64
 24  ω     42.00 113.00   1.00    1.50    --  111.00-125.00  60.00   71
 25  ω     77.00 104.00   1.00    1.50    --  111.00 -94.00 -60.00   27
 26  ω     82.00 178.00   1.00    1.50    --  111.00  71.00 -90.31   96
 27  ω     80.00 107.00   1.00    1.50    --  111.00 -94.00-120.00   27
 28  ω     85.00 128.00   1.00    1.50    --  111.00  61.00 -90.00   43
 29  ω    135.00 174.00   1.00    1.50    --  111.00  61.00 -60.00   39
 30  ω     85.00 111.00   1.00    1.50    --  111.00  61.00   0.00   26
 31  ω    130.00 169.00   1.00    1.50    --  111.00  61.00-120.00   39
 32  ω     82.00 152.00   1.00    1.50    --  111.00  71.00  15.77   70
 33  ω     83.00 168.00   1.00    1.50    --  111.00  69.00 160.42   85
 34  ω     84.00 114.00   1.00    1.50    --  111.00  65.00-145.23   30
 35  ω     83.00 111.00   1.00    1.50    --  111.00-125.00-150.00   28
 36  ω     82.00 109.00   1.00    1.50    --  111.00  74.00 167.12   27
 37  ω    115.00 176.00   1.00    1.50    --  111.00  66.00  99.08   61
 38  ω     83.00 177.00   1.00    1.50    --  111.00  70.00-159.93   94
 39  ω     87.00 113.00   1.00    1.50    --  111.00  50.00  -3.44   26
 40  ω     85.00 127.00   1.00    1.50    --  111.00  61.00-104.76   42
 41  ω     84.00 111.00   1.00    1.50    --  111.00  66.00  99.08   27
 42  ω     85.00 112.00   1.00    1.50    --  111.00  61.00  60.00   27
 43  ω     85.00 111.00   1.00    1.50    --  111.00  61.00  90.00   26
 44  ω     44.00 134.00   1.00    1.50    --  111.00 -61.00-120.00   90
 45  ω     89.00 130.00   1.00    1.50    --  111.00  45.00 -30.00   41
 46  ω     85.00 112.00   1.00    1.50    --  111.00  61.00-120.00   27
 47  ω     84.00 117.00   1.00    1.50    --  111.00  64.00 122.77   33
 48  ω    121.00 178.00   1.00    1.50    --  111.00  68.00 -34.75   57
 49  ω    113.00 178.00   1.00    1.50    --  111.00  72.00  63.48   65
 50  ω     82.00 108.00   1.00    1.50    --  111.00  72.00  63.48   26
 51  ω     85.00 112.00   1.00    1.50    --  111.00  61.00 150.00   27
 52  ω    153.00 178.00   1.00    1.50    --  111.00  61.00 150.00   25
 53  ω     84.00 109.00   1.00    1.50    --  111.00  68.00 -34.75   25
 54  ω     31.00  59.00   1.00    1.50    --  111.00 -94.00-120.00   28
 55  ω     87.00 125.00   1.00    1.50    --  111.00  53.00-157.30   38
 56  ω     89.00 127.00   1.00    1.50    --  111.00  45.00 150.00   38
 57  ω     66.00 110.00   1.00    1.50    --  111.00-125.00 -90.00   44
 58  ω     85.00 125.00   1.00    1.50    --  111.00  61.00 -60.00   40
 59  ω     83.00 110.00   1.00    1.50    --  111.00  68.00-138.22   27
 60  ω     43.00 136.00   1.00    1.50    --  111.00 -61.00  60.00   93
 61  ω     35.00 107.00   1.00    1.50    --  111.00 -94.00  60.00   72
 62  ω     84.00 111.00   1.00    1.50    --  111.00  65.00 142.48   27
 63  ω     83.00 176.00   1.00    1.50    --  111.00  67.00  33.36   93
 64  ω     82.00 109.00   1.00    1.50    --  111.00  72.00-110.53   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0224121000
_diffrn_orient_matrix_UB_12      0.0324602000
_diffrn_orient_matrix_UB_13      -0.0572663000
_diffrn_orient_matrix_UB_21      0.0209422000
_diffrn_orient_matrix_UB_22      0.0874463000
_diffrn_orient_matrix_UB_23      0.0265014000
_diffrn_orient_matrix_UB_31      0.1056248000
_diffrn_orient_matrix_UB_32      -0.0242414000
_diffrn_orient_matrix_UB_33      0.0188758000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48401
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.579
_diffrn_reflns_theta_min         3.349
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0362
_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)+(0.0470P)²+2.8731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5031
_reflns_number_total             5551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00782d2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7715770--7715781.cif.'
_cod_database_code               7715773
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C14 H22 B N'
_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.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2020-07-28
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.134
_oxdiff_exptl_absorpt_empirical_full_min 0.866
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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 0.50851(6) 0.25250(5) 0.04752(3) 0.01886(17) Uani 1 1 d . . . . .
N2 N 0.52421(5) 0.37651(5) 0.29501(3) 0.01864(16) Uani 1 1 d . . . . .
C1 C 0.40895(7) 0.11993(6) 0.00368(4) 0.02119(19) Uani 1 1 d . . . . .
H1A H 0.4653(9) 0.0821(8) 0.0002(6) 0.034(3) Uiso 1 1 d . . . . .
H1B H 0.3847(9) 0.0999(8) 0.0381(5) 0.030(3) Uiso 1 1 d . . . . .
C2 C 0.33209(7) 0.11498(6) -0.04906(4) 0.0221(2) Uani 1 1 d . . . . .
C3 C 0.28863(7) 0.04310(7) -0.07467(4) 0.0271(2) Uani 1 1 d . . . . .
H3 H 0.3078(9) -0.0126(8) -0.0574(5) 0.031(3) Uiso 1 1 d . . . . .
C4 C 0.21942(8) 0.05012(7) -0.12384(5) 0.0316(2) Uani 1 1 d . . . . .
H4 H 0.1893(10) -0.0003(9) -0.1417(6) 0.038(4) Uiso 1 1 d . . . . .
C5 C 0.19372(8) 0.12796(8) -0.14719(5) 0.0323(2) Uani 1 1 d . . . . .
H5 H 0.1461(10) 0.1324(9) -0.1824(6) 0.043(4) Uiso 1 1 d . . . . .
C6 C 0.23622(7) 0.20015(7) -0.12179(4) 0.0288(2) Uani 1 1 d . . . . .
H6 H 0.2199(9) 0.2564(8) -0.1380(5) 0.031(3) Uiso 1 1 d . . . . .
C7 C 0.30560(7) 0.19355(6) -0.07253(4) 0.0227(2) Uani 1 1 d . . . . .
C8 C 0.36014(7) 0.26444(6) -0.03960(4) 0.0235(2) Uani 1 1 d . . . . .
H8A H 0.3156(10) 0.3005(8) -0.0224(6) 0.037(3) Uiso 1 1 d . . . . .
H8B H 0.3891(10) 0.3021(9) -0.0658(6) 0.040(4) Uiso 1 1 d . . . . .
C9 C 0.53365(7) 0.34275(6) 0.05134(4) 0.02138(19) Uani 1 1 d . . . . .
H9 H 0.5858(8) 0.3497(7) 0.0846(5) 0.019(3) Uiso 1 1 d . . . . .
C10 C 0.45080(8) 0.39688(7) 0.06272(5) 0.0309(2) Uani 1 1 d . . . . .
H10A H 0.3986(10) 0.3990(9) 0.0290(6) 0.042(4) Uiso 1 1 d . . . . .
H10B H 0.4741(10) 0.4545(9) 0.0724(6) 0.037(3) Uiso 1 1 d . . . . .
H10C H 0.4241(10) 0.3747(9) 0.0953(6) 0.041(4) Uiso 1 1 d . . . . .
C11 C 0.57403(8) 0.37265(7) -0.00058(5) 0.0299(2) Uani 1 1 d . . . . .
H11A H 0.5948(10) 0.4320(9) 0.0050(6) 0.038(3) Uiso 1 1 d . . . . .
H11B H 0.5254(10) 0.3695(9) -0.0365(6) 0.040(4) Uiso 1 1 d . . . . .
H11C H 0.6329(10) 0.3376(9) -0.0062(6) 0.040(4) Uiso 1 1 d . . . . .
C12 C 0.56864(7) 0.19943(6) 0.09062(4) 0.0224(2) Uani 1 1 d . . . . .
H12 H 0.5444(8) 0.1407(7) 0.0830(5) 0.024(3) Uiso 1 1 d . . . . .
C13 C 0.55664(8) 0.22318(7) 0.15126(4) 0.0276(2) Uani 1 1 d . . . . .
H13A H 0.5946(10) 0.1846(9) 0.1794(6) 0.040(4) Uiso 1 1 d . . . . .
H13B H 0.5784(9) 0.2814(9) 0.1607(6) 0.034(3) Uiso 1 1 d . . . . .
H13C H 0.4879(11) 0.2198(9) 0.1554(6) 0.044(4) Uiso 1 1 d . . . . .
C14 C 0.67313(8) 0.20033(7) 0.08358(5) 0.0294(2) Uani 1 1 d . . . . .
H14A H 0.6804(10) 0.1852(9) 0.0436(6) 0.039(4) Uiso 1 1 d . . . . .
H14B H 0.7027(10) 0.2572(9) 0.0917(6) 0.039(4) Uiso 1 1 d . . . . .
H14C H 0.7107(10) 0.1588(9) 0.1108(6) 0.039(4) Uiso 1 1 d . . . . .
C15 C 0.56500(7) 0.48353(6) 0.21469(4) 0.02149(19) Uani 1 1 d . . . . .
H15A H 0.5008(10) 0.4859(8) 0.1898(6) 0.035(3) Uiso 1 1 d . . . . .
H15B H 0.5712(9) 0.5381(9) 0.2355(6) 0.037(3) Uiso 1 1 d . . . . .
C16 C 0.64479(7) 0.47503(6) 0.18063(4) 0.01972(19) Uani 1 1 d . . . . .
C17 C 0.65749(7) 0.52138(6) 0.13275(4) 0.0240(2) Uani 1 1 d . . . . .
H17 H 0.6116(9) 0.5664(8) 0.1179(5) 0.028(3) Uiso 1 1 d . . . . .
C18 C 0.73463(8) 0.50477(7) 0.10587(4) 0.0270(2) Uani 1 1 d . . . . .
H18 H 0.7437(9) 0.5370(8) 0.0718(6) 0.033(3) Uiso 1 1 d . . . . .
C19 C 0.79983(7) 0.44244(7) 0.12682(4) 0.0266(2) Uani 1 1 d . . . . .
H19 H 0.8538(9) 0.4303(8) 0.1078(5) 0.031(3) Uiso 1 1 d . . . . .
C20 C 0.78839(7) 0.39688(6) 0.17512(4) 0.0234(2) Uani 1 1 d . . . . .
H20 H 0.8338(9) 0.3532(8) 0.1899(5) 0.028(3) Uiso 1 1 d . . . . .
C21 C 0.71084(7) 0.41303(6) 0.20204(4) 0.01931(19) Uani 1 1 d . . . . .
C22 C 0.68660(7) 0.36978(6) 0.25436(4) 0.01925(19) Uani 1 1 d . . . . .
H22A H 0.7346(9) 0.3845(7) 0.2889(5) 0.026(3) Uiso 1 1 d . . . . .
H22B H 0.6890(9) 0.3077(8) 0.2510(5) 0.029(3) Uiso 1 1 d . . . . .
C23 C 0.55509(7) 0.30675(6) 0.33495(4) 0.0217(2) Uani 1 1 d . . . . .
H23 H 0.6183(8) 0.2897(7) 0.3276(5) 0.021(3) Uiso 1 1 d . . . . .
C24 C 0.48976(8) 0.23048(6) 0.32269(5) 0.0287(2) Uani 1 1 d . . . . .
H24A H 0.4866(10) 0.2109(8) 0.2821(6) 0.036(3) Uiso 1 1 d . . . . .
H24B H 0.4242(10) 0.2428(8) 0.3292(6) 0.036(3) Uiso 1 1 d . . . . .
H24C H 0.5160(9) 0.1832(8) 0.3488(6) 0.035(3) Uiso 1 1 d . . . . .
C25 C 0.56572(8) 0.33448(7) 0.39731(4) 0.0281(2) Uani 1 1 d . . . . .
H25A H 0.6096(10) 0.3846(9) 0.4053(6) 0.037(3) Uiso 1 1 d . . . . .
H25B H 0.5916(10) 0.2870(9) 0.4233(6) 0.039(4) Uiso 1 1 d . . . . .
H25C H 0.5035(10) 0.3514(9) 0.4077(6) 0.037(3) Uiso 1 1 d . . . . .
C26 C 0.42700(7) 0.40928(6) 0.29748(4) 0.0215(2) Uani 1 1 d . . . . .
H26 H 0.4056(8) 0.3804(7) 0.3301(5) 0.021(3) Uiso 1 1 d . . . . .
C27 C 0.35602(7) 0.38692(7) 0.24373(5) 0.0281(2) Uani 1 1 d . . . . .
H27A H 0.3543(10) 0.3249(9) 0.2376(6) 0.038(3) Uiso 1 1 d . . . . .
H27B H 0.2912(10) 0.4070(8) 0.2474(6) 0.038(3) Uiso 1 1 d . . . . .
H27C H 0.3726(10) 0.4135(9) 0.2093(6) 0.039(4) Uiso 1 1 d . . . . .
C28 C 0.42835(8) 0.50270(6) 0.31039(5) 0.0274(2) Uani 1 1 d . . . . .
H28A H 0.4412(10) 0.5373(9) 0.2777(6) 0.038(4) Uiso 1 1 d . . . . .
H28B H 0.3652(10) 0.5201(8) 0.3192(6) 0.037(3) Uiso 1 1 d . . . . .
H28C H 0.4781(10) 0.5168(9) 0.3441(6) 0.039(4) Uiso 1 1 d . . . . .
B1 B 0.43451(7) 0.21749(7) 0.00860(4) 0.0194(2) Uani 1 1 d . . . . .
B2 B 0.58339(7) 0.40689(6) 0.25889(4) 0.0185(2) Uani 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -5 -1 0.0610
3 5 3 0.0939
-5 3 -1 0.0865
-1 -1 5 0.0345
1 1 -5 0.0345
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
C12 N1 C9 114.22(7) . . ?
B1 N1 C9 125.27(8) . . ?
B1 N1 C12 120.49(8) . . ?
C23 N2 C26 114.40(7) . . ?
B2 N2 C23 120.98(8) . . ?
B2 N2 C26 124.62(8) . . ?
H1A C1 H1B 105.4(10) . . ?
C2 C1 H1A 111.5(7) . . ?
C2 C1 H1B 111.0(7) . . ?
C2 C1 B1 103.49(8) . . ?
B1 C1 H1A 114.4(7) . . ?
B1 C1 H1B 111.2(7) . . ?
C3 C2 C1 127.28(9) . . ?
C3 C2 C7 119.88(9) . . ?
C7 C2 C1 112.84(8) . . ?
C2 C3 H3 119.2(7) . . ?
C2 C3 C4 119.60(10) . . ?
C4 C3 H3 121.2(7) . . ?
C3 C4 H4 119.4(8) . . ?
C5 C4 C3 120.41(10) . . ?
C5 C4 H4 120.2(8) . . ?
C4 C5 H5 120.0(8) . . ?
C4 C5 C6 120.49(10) . . ?
C6 C5 H5 119.5(8) . . ?
C5 C6 H6 122.0(7) . . ?
C5 C6 C7 119.39(10) . . ?
C7 C6 H6 118.6(7) . . ?
C2 C7 C8 112.86(8) . . ?
C6 C7 C2 120.23(9) . . ?
C6 C7 C8 126.91(9) . . ?
C7 C8 H8A 109.9(8) . . ?
C7 C8 H8B 110.9(8) . . ?
C7 C8 B1 103.51(8) . . ?
H8A C8 H8B 105.5(11) . . ?
B1 C8 H8A 111.4(8) . . ?
B1 C8 H8B 115.6(8) . . ?
N1 C9 H9 107.2(7) . . ?
N1 C9 C10 112.13(8) . . ?
N1 C9 C11 112.05(8) . . ?
C10 C9 H9 106.8(7) . . ?
C10 C9 C11 112.22(9) . . ?
C11 C9 H9 105.9(7) . . ?
C9 C10 H10A 111.6(8) . . ?
C9 C10 H10B 109.3(8) . . ?
C9 C10 H10C 110.6(8) . . ?
H10A C10 H10B 109.1(11) . . ?
H10A C10 H10C 108.0(12) . . ?
H10B C10 H10C 108.2(11) . . ?
C9 C11 H11A 109.7(8) . . ?
C9 C11 H11B 111.8(8) . . ?
C9 C11 H11C 111.2(8) . . ?
H11A C11 H11B 107.9(11) . . ?
H11A C11 H11C 107.7(11) . . ?
H11B C11 H11C 108.5(11) . . ?
N1 C12 H12 105.8(7) . . ?
N1 C12 C13 111.30(8) . . ?
N1 C12 C14 112.03(8) . . ?
C13 C12 H12 108.0(7) . . ?
C14 C12 H12 107.4(7) . . ?
C14 C12 C13 111.91(8) . . ?
C12 C13 H13A 109.9(8) . . ?
C12 C13 H13B 111.3(8) . . ?
C12 C13 H13C 110.6(8) . . ?
H13A C13 H13B 108.5(11) . . ?
H13A C13 H13C 108.9(11) . . ?
H13B C13 H13C 107.4(11) . . ?
C12 C14 H14A 111.5(8) . . ?
C12 C14 H14B 111.7(8) . . ?
C12 C14 H14C 109.9(8) . . ?
H14A C14 H14B 106.9(11) . . ?
H14A C14 H14C 108.5(11) . . ?
H14B C14 H14C 108.2(11) . . ?
H15A C15 H15B 104.6(11) . . ?
C16 C15 H15A 112.4(8) . . ?
C16 C15 H15B 109.5(8) . . ?
C16 C15 B2 103.30(7) . . ?
B2 C15 H15A 116.4(8) . . ?
B2 C15 H15B 110.7(8) . . ?
C17 C16 C15 127.26(9) . . ?
C17 C16 C21 119.86(9) . . ?
C21 C16 C15 112.88(8) . . ?
C16 C17 H17 120.1(7) . . ?
C18 C17 C16 119.93(9) . . ?
C18 C17 H17 119.9(7) . . ?
C17 C18 H18 120.3(8) . . ?
C17 C18 C19 120.20(9) . . ?
C19 C18 H18 119.5(8) . . ?
C18 C19 H19 120.4(8) . . ?
C18 C19 C20 120.14(9) . . ?
C20 C19 H19 119.5(8) . . ?
C19 C20 H20 120.4(7) . . ?
C19 C20 C21 119.85(9) . . ?
C21 C20 H20 119.7(7) . . ?
C16 C21 C22 112.76(8) . . ?
C20 C21 C16 120.01(9) . . ?
C20 C21 C22 127.23(9) . . ?
C21 C22 H22A 110.3(7) . . ?
C21 C22 H22B 111.9(7) . . ?
C21 C22 B2 103.24(7) . . ?
H22A C22 H22B 105.8(10) . . ?
B2 C22 H22A 111.1(7) . . ?
B2 C22 H22B 114.7(7) . . ?
N2 C23 H23 105.8(7) . . ?
N2 C23 C24 112.09(8) . . ?
N2 C23 C25 111.76(8) . . ?
C24 C23 H23 106.9(7) . . ?
C25 C23 H23 108.2(7) . . ?
C25 C23 C24 111.67(8) . . ?
C23 C24 H24A 110.7(8) . . ?
C23 C24 H24B 111.7(8) . . ?
C23 C24 H24C 109.5(8) . . ?
H24A C24 H24B 108.9(11) . . ?
H24A C24 H24C 107.8(10) . . ?
H24B C24 H24C 108.1(11) . . ?
C23 C25 H25A 111.3(8) . . ?
C23 C25 H25B 109.9(8) . . ?
C23 C25 H25C 112.2(8) . . ?
H25A C25 H25B 109.5(11) . . ?
H25A C25 H25C 106.5(11) . . ?
H25B C25 H25C 107.3(11) . . ?
N2 C26 H26 106.3(7) . . ?
N2 C26 C27 111.59(8) . . ?
N2 C26 C28 111.92(8) . . ?
C27 C26 H26 107.1(7) . . ?
C28 C26 H26 107.1(7) . . ?
C28 C26 C27 112.42(8) . . ?
C26 C27 H27A 110.4(8) . . ?
C26 C27 H27B 109.8(8) . . ?
C26 C27 H27C 111.9(8) . . ?
H27A C27 H27B 109.4(11) . . ?
H27A C27 H27C 108.1(11) . . ?
H27B C27 H27C 107.1(11) . . ?
C26 C28 H28A 112.6(8) . . ?
C26 C28 H28B 109.6(8) . . ?
C26 C28 H28C 111.4(8) . . ?
H28A C28 H28B 107.7(11) . . ?
H28A C28 H28C 107.5(11) . . ?
H28B C28 H28C 107.9(11) . . ?
N1 B1 C1 125.19(9) . . ?
N1 B1 C8 127.91(9) . . ?
C1 B1 C8 106.90(8) . . ?
N2 B2 C15 128.56(8) . . ?
N2 B2 C22 124.92(8) . . ?
C22 B2 C15 106.53(8) . . ?
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 C9 1.4850(11) . ?
N1 C12 1.4808(11) . ?
N1 B1 1.3914(13) . ?
N2 C23 1.4800(11) . ?
N2 C26 1.4895(11) . ?
N2 B2 1.3908(13) . ?
C1 H1A 1.019(13) . ?
C1 H1B 0.994(13) . ?
C1 C2 1.5139(13) . ?
C1 B1 1.6006(13) . ?
C2 C3 1.3931(13) . ?
C2 C7 1.3988(14) . ?
C3 H3 0.998(13) . ?
C3 C4 1.3941(16) . ?
C4 H4 0.974(14) . ?
C4 C5 1.3849(17) . ?
C5 H5 0.982(15) . ?
C5 C6 1.3903(15) . ?
C6 H6 0.989(13) . ?
C6 C7 1.3968(14) . ?
C7 C8 1.5117(13) . ?
C8 H8A 0.995(14) . ?
C8 H8B 1.003(14) . ?
C8 B1 1.6031(14) . ?
C9 H9 0.990(11) . ?
C9 C10 1.5240(14) . ?
C9 C11 1.5259(14) . ?
C10 H10A 0.993(15) . ?
C10 H10B 0.991(14) . ?
C10 H10C 0.986(15) . ?
C11 H11A 0.996(14) . ?
C11 H11B 1.001(14) . ?
C11 H11C 1.035(14) . ?
C12 H12 1.005(12) . ?
C12 C13 1.5279(14) . ?
C12 C14 1.5249(15) . ?
C13 H13A 0.997(14) . ?
C13 H13B 0.994(14) . ?
C13 H13C 1.002(15) . ?
C14 H14A 1.004(14) . ?
C14 H14B 1.007(15) . ?
C14 H14C 1.012(14) . ?
C15 H15A 0.999(14) . ?
C15 H15B 0.999(14) . ?
C15 C16 1.5111(13) . ?
C15 B2 1.6047(13) . ?
C16 C17 1.3954(13) . ?
C16 C21 1.3987(13) . ?
C17 H17 0.994(12) . ?
C17 C18 1.3886(14) . ?
C18 H18 0.986(13) . ?
C18 C19 1.3924(15) . ?
C19 H19 0.975(13) . ?
C19 C20 1.3925(14) . ?
C20 H20 0.974(13) . ?
C20 C21 1.3929(13) . ?
C21 C22 1.5138(12) . ?
C22 H22A 1.000(12) . ?
C22 H22B 0.996(13) . ?
C22 B2 1.6046(13) . ?
C23 H23 0.984(12) . ?
C23 C24 1.5296(14) . ?
C23 C25 1.5285(14) . ?
C24 H24A 1.008(14) . ?
C24 H24B 0.991(14) . ?
C24 H24C 1.006(13) . ?
C25 H25A 1.012(14) . ?
C25 H25B 1.007(14) . ?
C25 H25C 0.998(14) . ?
C26 H26 0.994(12) . ?
C26 C27 1.5253(14) . ?
C26 C28 1.5238(14) . ?
C27 H27A 1.001(14) . ?
C27 H27B 0.994(14) . ?
C27 H27C 0.986(14) . ?
C28 H28A 0.996(14) . ?
C28 H28B 0.997(14) . ?
C28 H28C 0.998(14) . ?
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 C2 C3 C4 -179.22(9) . . . . ?
C1 C2 C7 C6 179.26(9) . . . . ?
C1 C2 C7 C8 0.02(11) . . . . ?
C2 C1 B1 N1 -173.38(9) . . . . ?
C2 C1 B1 C8 6.00(9) . . . . ?
C2 C3 C4 C5 -0.08(15) . . . . ?
C2 C7 C8 B1 3.85(10) . . . . ?
C3 C2 C7 C6 -0.45(14) . . . . ?
C3 C2 C7 C8 -179.69(9) . . . . ?
C3 C4 C5 C6 -0.30(16) . . . . ?
C4 C5 C6 C7 0.30(16) . . . . ?
C5 C6 C7 C2 0.07(15) . . . . ?
C5 C6 C7 C8 179.20(9) . . . . ?
C6 C7 C8 B1 -175.33(9) . . . . ?
C7 C2 C3 C4 0.45(14) . . . . ?
C7 C8 B1 N1 173.36(9) . . . . ?
C7 C8 B1 C1 -5.99(10) . . . . ?
C9 N1 C12 C13 63.25(10) . . . . ?
C9 N1 C12 C14 -62.89(10) . . . . ?
C9 N1 B1 C1 178.61(8) . . . . ?
C9 N1 B1 C8 -0.64(15) . . . . ?
C12 N1 C9 C10 -119.74(9) . . . . ?
C12 N1 C9 C11 113.02(9) . . . . ?
C12 N1 B1 C1 -2.78(14) . . . . ?
C12 N1 B1 C8 177.97(9) . . . . ?
C15 C16 C17 C18 -179.19(9) . . . . ?
C15 C16 C21 C20 179.47(8) . . . . ?
C15 C16 C21 C22 -0.31(11) . . . . ?
C16 C15 B2 N2 -169.54(9) . . . . ?
C16 C15 B2 C22 10.73(9) . . . . ?
C16 C17 C18 C19 -0.51(15) . . . . ?
C16 C21 C22 B2 7.22(10) . . . . ?
C17 C16 C21 C20 -0.86(14) . . . . ?
C17 C16 C21 C22 179.37(8) . . . . ?
C17 C18 C19 C20 -0.51(15) . . . . ?
C18 C19 C20 C21 0.84(15) . . . . ?
C19 C20 C21 C16 -0.16(14) . . . . ?
C19 C20 C21 C22 179.58(9) . . . . ?
C20 C21 C22 B2 -172.54(9) . . . . ?
C21 C16 C17 C18 1.19(14) . . . . ?
C21 C22 B2 N2 169.37(9) . . . . ?
C21 C22 B2 C15 -10.88(9) . . . . ?
C23 N2 C26 C27 -109.80(9) . . . . ?
C23 N2 C26 C28 123.23(9) . . . . ?
C23 N2 B2 C15 -177.43(9) . . . . ?
C23 N2 B2 C22 2.25(14) . . . . ?
C26 N2 C23 C24 61.30(10) . . . . ?
C26 N2 C23 C25 -64.93(10) . . . . ?
C26 N2 B2 C15 2.64(15) . . . . ?
C26 N2 B2 C22 -177.67(8) . . . . ?
B1 N1 C9 C10 58.95(12) . . . . ?
B1 N1 C9 C11 -68.29(12) . . . . ?
B1 N1 C12 C13 -115.51(9) . . . . ?
B1 N1 C12 C14 118.36(9) . . . . ?
B1 C1 C2 C3 175.80(9) . . . . ?
B1 C1 C2 C7 -3.89(10) . . . . ?
B2 N2 C23 C24 -118.63(9) . . . . ?
B2 N2 C23 C25 115.14(10) . . . . ?
B2 N2 C26 C27 70.12(11) . . . . ?
B2 N2 C26 C28 -56.84(12) . . . . ?
B2 C15 C16 C17 173.60(9) . . . . ?
B2 C15 C16 C21 -6.76(10) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0010 -4.9998 -1.0002 -0.0602 -0.4218 0.3137
3.0029 5.0033 3.0005 0.0579 0.5799 0.2525
-5.0035 2.9972 -1.0001 0.0424 0.1308 -0.6200
-1.0005 -0.9983 4.9997 -0.3411 0.0242 0.0129
1.0005 0.9983 -4.9997 0.3411 -0.0242 -0.0129
