#------------------------------------------------------------------------------
#$Date: 2025-08-20 20:34:49 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301835 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/41/4134169.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_4134169
loop_
_publ_author_name
'Patel, Harshal D.'
'Tran, Thanh-Huyen'
'Sumby, Christopher J.'
'Pašteka, Lukáš F'
'Fallon, Thomas'
_publ_section_title
;
 Boronate Ester Bullvalenes.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3680
_journal_page_last               3685
_journal_paper_doi               10.1021/jacs.9b12930
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C22 H32 B2 O4'
_chemical_formula_sum            'C22 H32 B2 O4'
_chemical_formula_weight         382.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.168(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4821(11)
_cell_length_b                   11.7361(7)
_cell_length_c                   12.1569(7)
_cell_measurement_reflns_used    5714
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2240
_cell_measurement_theta_min      3.9160
_cell_volume                     2207.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -95.00 -35.00   1.00   15.00    --  -19.50-178.00-120.00   60
  2  ω    -64.00  53.00   1.00   15.00    --  -19.50  19.00 120.00  117
  3  ω    -90.00  11.00   1.00   15.00    --  -19.50 -77.00 120.00  101
  4  ω     35.00  60.00   1.00   15.00    --   18.95 178.00  30.00   25
  5  ω    -25.00  22.00   1.00   15.00    --  -19.50 -99.00   0.00   47
  6  ω    -88.00   2.00   1.00   15.00    --  -19.50 -57.00 -90.00   90
  7  ω    -25.00  22.00   1.00   15.00    --  -19.50 -99.00 -60.00   47
  8  ω    -41.00  49.00   1.00   15.00    --  -19.50  57.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0451776000
_diffrn_orient_matrix_UB_12      -0.0087535000
_diffrn_orient_matrix_UB_13      0.0263732000
_diffrn_orient_matrix_UB_21      0.0065957000
_diffrn_orient_matrix_UB_22      0.0252591000
_diffrn_orient_matrix_UB_23      -0.0492558000
_diffrn_orient_matrix_UB_31      0.0042343000
_diffrn_orient_matrix_UB_32      0.0541991000
_diffrn_orient_matrix_UB_33      0.0271900000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7619
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.324
_diffrn_reflns_theta_min         3.472
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         7619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0713
_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)+(0.1314P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5378
_reflns_number_total             7619
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9668° 
 around [-0.42 -0.00 0.91] (reciprocal) or [0.00 0.00 1.00] (direct)
;
_cod_data_source_file            ja9b12930_si_002.cif
_cod_data_source_block           HPbBpinB_twin1_hklf5
_cod_depositor_comments
'Adding full bibliography for 4134168--4134181.cif.'
_cod_database_code               4134169
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         C22H32B2O4
_chemical_oxdiff_usercomment     'colourless block from rod, 0.45 x 0.35 x 0.25'
_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   0.981
_shelx_estimated_absorpt_t_min   0.967
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C)
;
_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 1.073
_oxdiff_exptl_absorpt_empirical_full_min 0.928
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
C1 C 0.23650(15) 0.0791(2) 0.47927(18) 0.0199(5) Uani 1 1 d . . . . .
H1 H 0.1977 0.0457 0.5185 0.024 Uiso 1 1 calc R . . . .
C2 C 0.32203(16) 0.0152(2) 0.52263(19) 0.0210(5) Uani 1 1 d . . . . .
C3 C 0.38788(17) 0.0417(2) 0.48603(19) 0.0245(6) Uani 1 1 d . . . . .
H3 H 0.4384 -0.0036 0.5172 0.029 Uiso 1 1 calc R . . . .
C4 C 0.39159(17) 0.1315(2) 0.4042(2) 0.0257(6) Uani 1 1 d . . . . .
H4 H 0.4478 0.1359 0.3902 0.031 Uiso 1 1 calc R . . . .
C5 C 0.31259(16) 0.1612(2) 0.2971(2) 0.0232(6) Uani 1 1 d . . . . .
H5 H 0.3266 0.1819 0.2259 0.028 Uiso 1 1 calc R . . . .
C6 C 0.22849(16) 0.1056(2) 0.27166(19) 0.0202(5) Uani 1 1 d . . . . .
H6 H 0.1961 0.0946 0.1910 0.024 Uiso 1 1 calc R . . . .
C7 C 0.19126(15) 0.0684(2) 0.34697(18) 0.0178(5) Uani 1 1 d . . . . .
C8 C 0.24922(17) 0.2031(2) 0.5115(2) 0.0274(6) Uani 1 1 d . . . . .
H8 H 0.2207 0.2326 0.5612 0.033 Uiso 1 1 calc R . . . .
C9 C 0.29745(18) 0.2744(2) 0.4755(2) 0.0307(6) Uani 1 1 d . . . . .
H9 H 0.3003 0.3510 0.5019 0.037 Uiso 1 1 calc R . . . .
C10 C 0.34684(16) 0.2464(2) 0.3989(2) 0.0288(6) Uani 1 1 d . . . . .
H10 H 0.3790 0.3123 0.3817 0.035 Uiso 1 1 calc R . . . .
B11 B 0.33599(19) -0.0834(3) 0.6129(2) 0.0244(7) Uani 1 1 d . . . . .
O12 O 0.40616(13) -0.1536(2) 0.64329(17) 0.0443(6) Uani 1 1 d . . . . .
C13 C 0.4041(2) -0.2206(3) 0.7438(3) 0.0538(10) Uani 1 1 d . . . . .
C14 C 0.3086(2) -0.2156(3) 0.7317(3) 0.0416(8) Uani 1 1 d . . . . .
O15 O 0.28047(12) -0.10731(17) 0.67015(14) 0.0317(5) Uani 1 1 d . . . . .
C16 C 0.4621(3) -0.1567(6) 0.8518(4) 0.110(2) Uani 1 1 d . . . . .
H16A H 0.5206 -0.1508 0.8485 0.165 Uiso 1 1 calc GR . . . .
H16B H 0.4642 -0.1982 0.9226 0.165 Uiso 1 1 calc GR . . . .
H16C H 0.4388 -0.0802 0.8534 0.165 Uiso 1 1 calc GR . . . .
C17 C 0.4410(4) -0.3355(4) 0.7384(5) 0.110(2) Uani 1 1 d . . . . .
H17A H 0.4137 -0.3676 0.6598 0.165 Uiso 1 1 calc GR . . . .
H17B H 0.4302 -0.3857 0.7963 0.165 Uiso 1 1 calc GR . . . .
H17C H 0.5034 -0.3289 0.7555 0.165 Uiso 1 1 calc GR . . . .
C18 C 0.2888(3) -0.2144(4) 0.8438(3) 0.0676(13) Uani 1 1 d . . . . .
H18A H 0.3093 -0.1427 0.8855 0.101 Uiso 1 1 calc GR . . . .
H18B H 0.3181 -0.2785 0.8932 0.101 Uiso 1 1 calc GR . . . .
H18C H 0.2263 -0.2211 0.8255 0.101 Uiso 1 1 calc GR . . . .
C19 C 0.2546(3) -0.3069(4) 0.6498(3) 0.0711(12) Uani 1 1 d . . . . .
H19A H 0.1931 -0.2904 0.6318 0.107 Uiso 1 1 calc GR . . . .
H19B H 0.2683 -0.3816 0.6878 0.107 Uiso 1 1 calc GR . . . .
H19C H 0.2677 -0.3074 0.5771 0.107 Uiso 1 1 calc GR . . . .
B21 B 0.09958(18) 0.0162(2) 0.2992(2) 0.0179(6) Uani 1 1 d . . . . .
O22 O 0.05949(11) -0.03330(17) 0.36848(13) 0.0317(5) Uani 1 1 d . . . . .
C23 C -0.02913(18) -0.0594(2) 0.2975(2) 0.0259(6) Uani 1 1 d . . . . .
C24 C -0.02746(17) -0.0515(2) 0.17038(19) 0.0223(6) Uani 1 1 d . . . . .
O25 O 0.04893(12) 0.01654(17) 0.18383(13) 0.0307(5) Uani 1 1 d . . . . .
C26 C -0.0590(3) -0.1692(3) 0.3313(3) 0.0556(10) Uani 1 1 d . . . . .
H26A H -0.0184 -0.2299 0.3303 0.083 Uiso 1 1 calc GR . . . .
H26B H -0.1165 -0.1876 0.2756 0.083 Uiso 1 1 calc GR . . . .
H26C H -0.0619 -0.1626 0.4102 0.083 Uiso 1 1 calc GR . . . .
C27 C -0.0821(2) 0.0375(3) 0.3252(2) 0.0440(8) Uani 1 1 d . . . . .
H27A H -0.0697 0.0411 0.4100 0.066 Uiso 1 1 calc GR . . . .
H27B H -0.1439 0.0230 0.2852 0.066 Uiso 1 1 calc GR . . . .
H27C H -0.0664 0.1101 0.2981 0.066 Uiso 1 1 calc GR . . . .
C28 C -0.0135(3) -0.1648(3) 0.1208(3) 0.0554(10) Uani 1 1 d . . . . .
H28A H -0.0045 -0.1525 0.0460 0.083 Uiso 1 1 calc GR . . . .
H28B H -0.0644 -0.2132 0.1080 0.083 Uiso 1 1 calc GR . . . .
H28C H 0.0375 -0.2022 0.1760 0.083 Uiso 1 1 calc GR . . . .
C29 C -0.1054(2) 0.0065(4) 0.0837(2) 0.0477(9) Uani 1 1 d . . . . .
H29A H -0.1075 0.0861 0.1070 0.072 Uiso 1 1 calc GR . . . .
H29B H -0.1581 -0.0328 0.0825 0.072 Uiso 1 1 calc GR . . . .
H29C H -0.1010 0.0039 0.0053 0.072 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'
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
C2 C1 H1 108.1 . . ?
C2 C1 C7 112.47(18) . . ?
C7 C1 H1 108.1 . . ?
C8 C1 H1 108.1 . . ?
C8 C1 C2 110.9(2) . . ?
C8 C1 C7 109.13(19) . . ?
C1 C2 B11 120.3(2) . . ?
C3 C2 C1 121.9(2) . . ?
C3 C2 B11 117.7(2) . . ?
C2 C3 H3 115.9 . . ?
C2 C3 C4 128.2(2) . . ?
C4 C3 H3 115.9 . . ?
C3 C4 H4 114.2 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 C10 122.1(2) . . ?
C5 C4 H4 114.2 . . ?
C10 C4 H4 114.2 . . ?
C10 C4 C5 60.43(17) . . ?
C4 C5 H5 114.1 . . ?
C4 C5 C10 59.67(17) . . ?
C6 C5 C4 122.9(2) . . ?
C6 C5 H5 114.1 . . ?
C6 C5 C10 121.1(2) . . ?
C10 C5 H5 114.1 . . ?
C5 C6 H6 115.7 . . ?
C7 C6 C5 128.6(2) . . ?
C7 C6 H6 115.7 . . ?
C1 C7 B21 119.15(19) . . ?
C6 C7 C1 121.4(2) . . ?
C6 C7 B21 119.4(2) . . ?
C1 C8 H8 117.6 . . ?
C9 C8 C1 124.8(2) . . ?
C9 C8 H8 117.6 . . ?
C8 C9 H9 116.8 . . ?
C8 C9 C10 126.3(3) . . ?
C10 C9 H9 116.8 . . ?
C4 C10 C5 59.89(17) . . ?
C4 C10 H10 114.1 . . ?
C5 C10 H10 114.1 . . ?
C9 C10 C4 122.4(2) . . ?
C9 C10 C5 121.7(2) . . ?
C9 C10 H10 114.1 . . ?
O12 B11 C2 123.1(2) . . ?
O15 B11 C2 123.6(2) . . ?
O15 B11 O12 113.3(2) . . ?
B11 O12 C13 106.8(2) . . ?
O12 C13 C14 102.6(2) . . ?
O12 C13 C16 105.4(3) . . ?
O12 C13 C17 108.8(3) . . ?
C16 C13 C14 112.5(3) . . ?
C17 C13 C14 116.9(4) . . ?
C17 C13 C16 109.8(4) . . ?
O15 C14 C13 102.5(2) . . ?
O15 C14 C18 108.9(3) . . ?
O15 C14 C19 105.4(3) . . ?
C18 C14 C13 116.7(3) . . ?
C18 C14 C19 109.8(3) . . ?
C19 C14 C13 112.7(3) . . ?
B11 O15 C14 106.9(2) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O22 B21 C7 123.7(2) . . ?
O25 B21 C7 123.9(2) . . ?
O25 B21 O22 112.4(2) . . ?
B21 O22 C23 108.96(18) . . ?
O22 C23 C24 102.7(2) . . ?
O22 C23 C26 112.3(2) . . ?
O22 C23 C27 104.2(2) . . ?
C26 C23 C24 116.5(2) . . ?
C26 C23 C27 108.2(3) . . ?
C27 C23 C24 112.3(2) . . ?
O25 C24 C23 103.41(18) . . ?
O25 C24 C28 106.5(2) . . ?
O25 C24 C29 109.0(2) . . ?
C28 C24 C23 113.7(2) . . ?
C28 C24 C29 109.1(3) . . ?
C29 C24 C23 114.6(2) . . ?
B21 O25 C24 108.29(17) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C1 H1 1.0000 . ?
C1 C2 1.521(3) . ?
C1 C7 1.527(3) . ?
C1 C8 1.503(4) . ?
C2 C3 1.344(3) . ?
C2 B11 1.557(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.466(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.530(3) . ?
C4 C10 1.527(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.465(3) . ?
C5 C10 1.539(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.339(3) . ?
C7 B21 1.546(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.328(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.470(4) . ?
C10 H10 1.0000 . ?
B11 O12 1.363(4) . ?
B11 O15 1.356(3) . ?
O12 C13 1.463(3) . ?
C13 C14 1.531(5) . ?
C13 C16 1.528(7) . ?
C13 C17 1.491(6) . ?
C14 O15 1.467(3) . ?
C14 C18 1.506(4) . ?
C14 C19 1.523(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
B21 O22 1.366(3) . ?
B21 O25 1.363(3) . ?
O22 C23 1.450(3) . ?
C23 C24 1.558(3) . ?
C23 C26 1.488(4) . ?
C23 C27 1.540(4) . ?
C24 O25 1.452(3) . ?
C24 C28 1.510(4) . ?
C24 C29 1.514(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C1 C2 C3 C4 0.8(4) . . . . ?
C1 C2 B11 O12 171.0(2) . . . . ?
C1 C2 B11 O15 -9.9(4) . . . . ?
C1 C7 B21 O22 -7.6(4) . . . . ?
C1 C7 B21 O25 170.8(2) . . . . ?
C1 C8 C9 C10 -0.1(4) . . . . ?
C2 C1 C7 C6 -60.4(3) . . . . ?
C2 C1 C7 B21 121.2(2) . . . . ?
C2 C1 C8 C9 61.4(3) . . . . ?
C2 C3 C4 C5 -37.3(4) . . . . ?
C2 C3 C4 C10 35.2(4) . . . . ?
C2 B11 O12 C13 170.1(3) . . . . ?
C2 B11 O15 C14 171.1(3) . . . . ?
C3 C2 B11 O12 -9.5(4) . . . . ?
C3 C2 B11 O15 169.6(2) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C3 C4 C5 C10 111.7(3) . . . . ?
C3 C4 C10 C5 -110.4(3) . . . . ?
C3 C4 C10 C9 0.2(4) . . . . ?
C4 C5 C6 C7 34.7(4) . . . . ?
C4 C5 C10 C9 -111.7(3) . . . . ?
C5 C4 C10 C9 110.6(3) . . . . ?
C5 C6 C7 C1 -0.9(4) . . . . ?
C5 C6 C7 B21 177.6(2) . . . . ?
C6 C5 C10 C4 112.5(3) . . . . ?
C6 C5 C10 C9 0.8(4) . . . . ?
C6 C7 B21 O22 173.9(2) . . . . ?
C6 C7 B21 O25 -7.6(4) . . . . ?
C7 C1 C2 C3 61.4(3) . . . . ?
C7 C1 C2 B11 -119.1(2) . . . . ?
C7 C1 C8 C9 -63.1(3) . . . . ?
C7 B21 O22 C23 172.6(2) . . . . ?
C7 B21 O25 C24 173.2(2) . . . . ?
C8 C1 C2 C3 -61.1(3) . . . . ?
C8 C1 C2 B11 118.3(2) . . . . ?
C8 C1 C7 C6 63.2(3) . . . . ?
C8 C1 C7 B21 -115.3(2) . . . . ?
C8 C9 C10 C4 -35.7(4) . . . . ?
C8 C9 C10 C5 36.5(4) . . . . ?
C10 C4 C5 C6 -109.5(3) . . . . ?
C10 C5 C6 C7 -37.2(4) . . . . ?
B11 C2 C3 C4 -178.6(2) . . . . ?
B11 O12 C13 C14 22.9(4) . . . . ?
B11 O12 C13 C16 -95.0(4) . . . . ?
B11 O12 C13 C17 147.3(4) . . . . ?
O12 B11 O15 C14 -9.7(3) . . . . ?
O12 C13 C14 O15 -27.5(3) . . . . ?
O12 C13 C14 C18 -146.4(3) . . . . ?
O12 C13 C14 C19 85.2(3) . . . . ?
C13 C14 O15 B11 23.2(3) . . . . ?
O15 B11 O12 C13 -9.1(4) . . . . ?
C16 C13 C14 O15 85.2(3) . . . . ?
C16 C13 C14 C18 -33.7(4) . . . . ?
C16 C13 C14 C19 -162.0(3) . . . . ?
C17 C13 C14 O15 -146.5(3) . . . . ?
C17 C13 C14 C18 94.6(4) . . . . ?
C17 C13 C14 C19 -33.8(4) . . . . ?
C18 C14 O15 B11 147.4(3) . . . . ?
C19 C14 O15 B11 -94.9(3) . . . . ?
B21 O22 C23 C24 16.3(3) . . . . ?
B21 O22 C23 C26 142.2(3) . . . . ?
B21 O22 C23 C27 -100.9(2) . . . . ?
O22 B21 O25 C24 -8.2(3) . . . . ?
O22 C23 C24 O25 -20.3(3) . . . . ?
O22 C23 C24 C28 94.8(3) . . . . ?
O22 C23 C24 C29 -138.7(3) . . . . ?
C23 C24 O25 B21 17.7(3) . . . . ?
O25 B21 O22 C23 -6.0(3) . . . . ?
C26 C23 C24 O25 -143.4(3) . . . . ?
C26 C23 C24 C28 -28.4(4) . . . . ?
C26 C23 C24 C29 98.1(3) . . . . ?
C27 C23 C24 O25 91.0(3) . . . . ?
C27 C23 C24 C28 -153.9(3) . . . . ?
C27 C23 C24 C29 -27.5(3) . . . . ?
C28 C24 O25 B21 -102.4(2) . . . . ?
C29 C24 O25 B21 140.0(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5612 3137 21668 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4388 3133 21668 nmt -1.0036 0.0020 -0.9349 0.0004 -1.0004 0.0009 0.0002
0.0001 1.0012
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336144
