#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:46:46 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300668 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/44/1574489.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_1574489
loop_
_publ_author_name
'Cao, Hou-Ji'
'Li, Jia-Xin'
'Yan, Jia-Hui'
'Liu, Miao-Xin'
'Zhao, Qianyi'
'Zhang, Jie'
'Zhang, Ju'
'Yan, Hong'
_publ_section_title
;
 Post-coordination of Ru(ii) controlled regioselective B(4)--H
 acylmethylation of o-carboranes with sulfoxonium ylides
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              9406
_journal_page_last               9412
_journal_paper_doi               10.1039/D5SC01576F
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C16 H21 B10 N O3'
_chemical_formula_sum            'C16 H21 B10 N O3'
_chemical_formula_weight         383.44
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-02-25 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                103.664(3)
_cell_angle_beta                 111.893(4)
_cell_angle_gamma                96.953(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0973(4)
_cell_length_b                   10.5194(3)
_cell_length_c                   10.8504(5)
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2540
_cell_measurement_theta_min      4.6170
_cell_volume                     1010.78(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_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    -56.00  31.00   1.00    1.00    --  -35.62  65.00 -20.00   87
  2  ω   -102.00 -16.00   1.00    1.00    --  -35.62 -65.00-155.00   86
  3  ω     16.00 102.00   1.00    1.00    --   35.62  65.00 -20.00   86
  4  ω    -31.00  56.00   1.00    1.00    --   35.62 -65.00-155.00   87
  5  ω     87.00 174.00   1.00    1.84    --  107.12  65.00 -20.00   87
  6  ω     41.00 127.00   1.00    1.84    --  107.12 -65.00-155.00   86
  7  ω      6.00 107.00   1.00    1.00    --   35.62  19.00 -30.00  101
  8  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00 -30.00   74
  9  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00 -90.00   74
 10  ω    -32.00   5.00   1.00    1.00    --   35.62 -38.00 -30.00   37
 11  ω     14.00  40.00   1.00    1.00    --   35.62 -38.00 -30.00   26
 12  ω      2.00  73.00   1.00    1.00    --   35.62 -99.00 150.00   71
 13  ω     20.00  91.00   1.00    1.00    --   35.62  57.00  90.00   71
 14  ω     39.00 108.00   1.00    1.84    --  107.12-111.00 -90.00   69
 15  ω     91.00 133.00   1.00    1.84    --  107.12  45.00-120.00   42
 16  ω     90.00 177.00   1.00    1.84    --  107.12  30.00  60.00   87
 17  ω    100.00 131.00   1.00    1.84    --  107.12 111.00 150.00   31
 18  ω    148.00 173.00   1.00    1.84    --  107.12  45.00-120.00   25
 19  ω     51.00 109.00   1.00    1.84    --  107.12 -95.00   0.00   58
 20  ω     40.00 125.00   1.00    1.84    --  107.12 -45.00-120.00   85
 21  ω     40.00 100.00   1.00    1.84    --  107.12 -95.00 150.00   60
 22  ω    104.00 171.00   1.00    1.84    --  107.12  45.00 -60.00   67
 23  ω     70.00 125.00   1.00    1.84    --  107.12 -61.00 150.00   55
 24  ω     47.00 120.00   1.00    1.84    --  107.12 -45.00 -30.00   73
 25  ω     69.00 110.00   1.00    1.84    --  107.12-111.00  90.00   41
 26  ω     72.00 105.00   1.00    1.84    --  107.12 -95.00 -90.00   33
 27  ω    125.00 176.00   1.00    1.84    --  107.12 111.00 -60.00   51
 28  ω     37.00  95.00   1.00    1.84    --  107.12-111.00 150.00   58
 29  ω     98.00 125.00   1.00    1.84    --  107.12 178.00-150.00   27
 30  ω     62.00  88.00   1.00    1.84    --  107.12 178.00-150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0739293000
_diffrn_orient_matrix_UB_12      0.0047153000
_diffrn_orient_matrix_UB_13      0.1016516000
_diffrn_orient_matrix_UB_21      -0.1277095000
_diffrn_orient_matrix_UB_22      -0.1163190000
_diffrn_orient_matrix_UB_23      -0.1109143000
_diffrn_orient_matrix_UB_31      0.0824579000
_diffrn_orient_matrix_UB_32      -0.1022478000
_diffrn_orient_matrix_UB_33      0.0564743000
_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  0.0148
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8588
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.498
_diffrn_reflns_theta_min         4.447
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0629
_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)+(0.0966P)²+0.2125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3227
_reflns_number_total             3849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01576f2.cif
_cod_data_source_block           3l
_cod_depositor_comments
'Adding full bibliography for 1574487--1574490.cif.'
_cod_original_cell_volume        1010.78(7)
_cod_database_code               1574489
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C1 H1 B1 O1'
_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   0.944
_shelx_estimated_absorpt_t_min   0.928
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16)
2.c Boron cage BH refined with riding coordinates:
 C1(H1)
;
_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 1.503
_oxdiff_exptl_absorpt_empirical_full_min 0.742
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 0.5960(2) 0.52327(19) 0.3109(2) 0.0890(6) Uani 1 1 d . . . . .
O2 O 0.6173(3) 0.9358(3) -0.1225(3) 0.1347(10) Uani 1 1 d . . . . .
O3 O 0.7291(4) 0.7883(3) -0.1621(3) 0.1698(14) Uani 1 1 d . . . . .
N1 N 0.6675(2) 0.8409(2) -0.1001(2) 0.0768(5) Uani 1 1 d . . . . .
C1 C 0.31171(19) 0.66096(17) 0.48918(17) 0.0472(4) Uani 1 1 d . . . . .
H1 H 0.381289 0.632440 0.578891 0.057 Uiso 1 1 calc R U . . .
C2 C 0.18082(19) 0.73610(19) 0.49922(19) 0.0522(4) Uani 1 1 d . . . . .
C3 C 0.1565(2) 0.7660(2) 0.6308(2) 0.0590(5) Uani 1 1 d . . . . .
C4 C 0.0472(3) 0.8315(3) 0.6365(3) 0.0951(9) Uani 1 1 d . . . . .
H4 H -0.008034 0.857382 0.560545 0.114 Uiso 1 1 calc R U . . .
C5 C 0.0198(4) 0.8586(4) 0.7540(4) 0.1155(12) Uani 1 1 d . . . . .
H5 H -0.053640 0.903004 0.757186 0.139 Uiso 1 1 calc R U . . .
C6 C 0.0997(4) 0.8207(3) 0.8658(4) 0.1056(10) Uani 1 1 d . . . . .
H6 H 0.080681 0.838866 0.944895 0.127 Uiso 1 1 calc R U . . .
C7 C 0.2082(3) 0.7559(3) 0.8609(3) 0.0851(7) Uani 1 1 d . . . . .
H7 H 0.262970 0.730266 0.937310 0.102 Uiso 1 1 calc R U . . .
C8 C 0.2371(3) 0.7280(2) 0.7435(2) 0.0657(5) Uani 1 1 d . . . . .
H8 H 0.310778 0.683719 0.740980 0.079 Uiso 1 1 calc R U . . .
C9 C 0.5640(2) 0.7260(2) 0.43501(19) 0.0610(5) Uani 1 1 d . . . . .
H9A H 0.613520 0.818858 0.457886 0.073 Uiso 1 1 calc R U . . .
H9B H 0.604149 0.697697 0.517630 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5928(2) 0.6404(2) 0.3206(2) 0.0592(5) Uani 1 1 d . . . . .
C11 C 0.61421(17) 0.69721(18) 0.21288(18) 0.0493(4) Uani 1 1 d . . . . .
C12 C 0.5951(3) 0.8231(2) 0.2064(2) 0.0709(6) Uani 1 1 d . . . . .
H12 H 0.569618 0.876253 0.271716 0.085 Uiso 1 1 calc R U . . .
C13 C 0.6131(3) 0.8720(2) 0.1051(3) 0.0754(6) Uani 1 1 d . . . . .
H13 H 0.599319 0.956989 0.100890 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6518(2) 0.7920(2) 0.01077(19) 0.0556(4) Uani 1 1 d . . . . .
C15 C 0.6736(2) 0.6670(2) 0.0152(2) 0.0652(5) Uani 1 1 d . . . . .
H15 H 0.701609 0.615072 -0.048770 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6535(2) 0.6199(2) 0.1161(2) 0.0614(5) Uani 1 1 d . . . . .
H16 H 0.666477 0.534512 0.119347 0.074 Uiso 1 1 calc R U . . .
B3 B 0.3376(2) 0.8273(2) 0.5036(2) 0.0510(5) Uani 1 1 d . . . . .
H3 H 0.412(2) 0.896(2) 0.601(2) 0.069(6) Uiso 1 1 d . . . . .
B4 B 0.3922(2) 0.7162(2) 0.39177(19) 0.0468(4) Uani 1 1 d . . . . .
B5 B 0.2656(3) 0.5570(2) 0.3274(2) 0.0620(6) Uani 1 1 d . . . . .
H5A H 0.310(3) 0.464(3) 0.320(3) 0.085(7) Uiso 1 1 d . . . . .
B6 B 0.1342(3) 0.5693(3) 0.3982(3) 0.0667(6) Uani 1 1 d . . . . .
H6A H 0.092(3) 0.499(2) 0.438(3) 0.083(7) Uiso 1 1 d . . . . .
B7 B 0.1628(3) 0.8472(3) 0.4051(3) 0.0732(7) Uani 1 1 d . . . . .
H7A H 0.130(3) 0.941(3) 0.447(3) 0.105(9) Uiso 1 1 d . . . . .
B8 B 0.2927(3) 0.8332(2) 0.3326(3) 0.0607(6) Uani 1 1 d . . . . .
H8A H 0.343(2) 0.919(2) 0.310(2) 0.078(7) Uiso 1 1 d . . . . .
B9 B 0.2476(3) 0.6650(3) 0.2222(2) 0.0630(6) Uani 1 1 d . . . . .
H9 H 0.274(2) 0.640(2) 0.131(2) 0.072(6) Uiso 1 1 d . . . . .
B10 B 0.0886(3) 0.5760(4) 0.2267(3) 0.0869(9) Uani 1 1 d . . . . .
H10 H 0.005(3) 0.493(3) 0.138(3) 0.104(9) Uiso 1 1 d . . . . .
B11 B 0.0376(3) 0.6888(4) 0.3406(3) 0.0813(9) Uani 1 1 d . . . . .
H11 H -0.073(3) 0.687(3) 0.343(3) 0.098(8) Uiso 1 1 d . . . . .
B12 B 0.1063(3) 0.7467(4) 0.2306(3) 0.0858(9) Uani 1 1 d . . . . .
H12A H 0.034(3) 0.784(3) 0.146(3) 0.108(9) 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'
O O 0.0492 0.0322 '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
O2 N1 C14 118.3(2) . . ?
O3 N1 O2 122.5(2) . . ?
O3 N1 C14 119.3(2) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 B3 62.22(11) . . ?
C2 C1 B4 112.71(12) . . ?
C2 C1 B5 112.46(15) . . ?
C2 C1 B6 62.22(13) . . ?
B3 C1 H1 117.3 . . ?
B3 C1 B4 62.45(11) . . ?
B3 C1 B6 115.60(15) . . ?
B4 C1 H1 117.8 . . ?
B5 C1 H1 118.1 . . ?
B5 C1 B3 114.99(14) . . ?
B5 C1 B4 63.33(11) . . ?
B5 C1 B6 62.59(13) . . ?
B6 C1 H1 117.0 . . ?
B6 C1 B4 115.57(14) . . ?
C1 C2 B3 60.44(11) . . ?
C1 C2 B6 60.79(12) . . ?
C1 C2 B7 109.15(14) . . ?
C1 C2 B11 109.61(17) . . ?
C3 C2 C1 120.10(14) . . ?
C3 C2 B3 117.91(16) . . ?
C3 C2 B6 117.67(15) . . ?
C3 C2 B7 120.88(17) . . ?
C3 C2 B11 120.95(16) . . ?
B3 C2 B6 112.90(14) . . ?
B7 C2 B3 61.53(13) . . ?
B7 C2 B6 113.70(17) . . ?
B11 C2 B3 113.09(15) . . ?
B11 C2 B6 62.21(17) . . ?
B11 C2 B7 62.81(16) . . ?
C4 C3 C2 118.55(19) . . ?
C8 C3 C2 122.18(17) . . ?
C8 C3 C4 119.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 119.7(2) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C10 C9 B4 111.95(16) . . ?
B4 C9 H9A 109.2 . . ?
B4 C9 H9B 109.2 . . ?
O1 C10 C9 121.05(18) . . ?
O1 C10 C11 118.72(18) . . ?
C9 C10 C11 120.21(18) . . ?
C12 C11 C10 122.44(17) . . ?
C12 C11 C16 118.72(17) . . ?
C16 C11 C10 118.84(17) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.32(18) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.1(2) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 N1 118.91(19) . . ?
C15 C14 N1 118.96(18) . . ?
C15 C14 C13 122.12(18) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.64(18) . . ?
C16 C15 H15 120.7 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.04(19) . . ?
C15 C16 H16 119.5 . . ?
C1 B3 C2 57.34(10) . . ?
C1 B3 H3 117.7(12) . . ?
C1 B3 B4 59.15(10) . . ?
C1 B3 B7 104.45(16) . . ?
C1 B3 B8 104.86(15) . . ?
C2 B3 H3 116.8(12) . . ?
C2 B3 B4 106.11(14) . . ?
C2 B3 B7 58.70(12) . . ?
C2 B3 B8 105.63(16) . . ?
B4 B3 H3 123.5(12) . . ?
B7 B3 H3 124.1(12) . . ?
B7 B3 B4 108.74(17) . . ?
B8 B3 H3 131.1(12) . . ?
B8 B3 B4 60.23(12) . . ?
B8 B3 B7 60.38(13) . . ?
C1 B4 B3 58.40(10) . . ?
C1 B4 B5 57.72(11) . . ?
C1 B4 B8 103.77(13) . . ?
C1 B4 B9 103.34(13) . . ?
C9 B4 C1 119.35(14) . . ?
C9 B4 B3 118.51(15) . . ?
C9 B4 B5 120.97(17) . . ?
C9 B4 B8 126.67(16) . . ?
C9 B4 B9 128.56(15) . . ?
B3 B4 B5 107.02(14) . . ?
B3 B4 B9 107.44(15) . . ?
B8 B4 B3 59.55(12) . . ?
B8 B4 B5 107.70(16) . . ?
B8 B4 B9 60.32(14) . . ?
B9 B4 B5 59.66(13) . . ?
C1 B5 B4 58.95(11) . . ?
C1 B5 H5A 117.1(13) . . ?
C1 B5 B6 59.30(12) . . ?
C1 B5 B9 104.40(16) . . ?
C1 B5 B10 104.40(18) . . ?
B4 B5 H5A 118.2(13) . . ?
B6 B5 B4 109.23(16) . . ?
B6 B5 H5A 118.2(13) . . ?
B6 B5 B9 108.37(19) . . ?
B6 B5 B10 59.67(15) . . ?
B9 B5 B4 59.82(12) . . ?
B9 B5 H5A 128.6(13) . . ?
B9 B5 B10 60.24(15) . . ?
B10 B5 B4 108.28(18) . . ?
B10 B5 H5A 128.7(13) . . ?
C1 B6 C2 56.99(11) . . ?
C1 B6 B5 58.11(12) . . ?
C1 B6 H6A 119.6(13) . . ?
C1 B6 B10 104.12(15) . . ?
C1 B6 B11 103.09(16) . . ?
C2 B6 B5 104.66(15) . . ?
C2 B6 H6A 115.3(13) . . ?
C2 B6 B10 104.62(19) . . ?
C2 B6 B11 57.74(15) . . ?
B5 B6 H6A 127.4(13) . . ?
B5 B6 B11 107.79(17) . . ?
B10 B6 B5 60.49(15) . . ?
B10 B6 H6A 131.8(14) . . ?
B10 B6 B11 60.08(18) . . ?
B11 B6 H6A 121.8(13) . . ?
C2 B7 B3 59.78(11) . . ?
C2 B7 H7A 116.0(15) . . ?
C2 B7 B8 105.99(15) . . ?
C2 B7 B11 58.16(13) . . ?
C2 B7 B12 105.0(2) . . ?
B3 B7 H7A 117.8(15) . . ?
B3 B7 B8 59.77(13) . . ?
B3 B7 B11 107.89(17) . . ?
B3 B7 B12 107.82(18) . . ?
B8 B7 H7A 127.7(15) . . ?
B8 B7 B11 108.3(2) . . ?
B8 B7 B12 60.28(15) . . ?
B11 B7 H7A 119.7(15) . . ?
B12 B7 H7A 129.4(15) . . ?
B12 B7 B11 59.98(18) . . ?
B3 B8 B4 60.23(11) . . ?
B3 B8 B7 59.85(13) . . ?
B3 B8 H8A 122.4(12) . . ?
B3 B8 B9 107.72(14) . . ?
B3 B8 B12 107.60(15) . . ?
B4 B8 H8A 122.1(12) . . ?
B4 B8 B9 59.99(12) . . ?
B4 B8 B12 108.01(18) . . ?
B7 B8 B4 108.32(14) . . ?
B7 B8 H8A 121.3(12) . . ?
B7 B8 B9 107.75(18) . . ?
B7 B8 B12 59.92(17) . . ?
B9 B8 H8A 121.9(12) . . ?
B12 B8 H8A 121.2(12) . . ?
B12 B8 B9 59.76(17) . . ?
B4 B9 B8 59.69(12) . . ?
B4 B9 H9 118.8(12) . . ?
B4 B9 B10 108.70(15) . . ?
B5 B9 B4 60.51(12) . . ?
B5 B9 B8 107.87(15) . . ?
B5 B9 H9 120.3(12) . . ?
B5 B9 B10 60.08(16) . . ?
B5 B9 B12 107.71(16) . . ?
B8 B9 H9 121.7(12) . . ?
B8 B9 B10 108.05(19) . . ?
B10 B9 H9 123.1(12) . . ?
B12 B9 B4 107.96(17) . . ?
B12 B9 B8 60.00(16) . . ?
B12 B9 H9 124.4(12) . . ?
B12 B9 B10 59.84(19) . . ?
B5 B10 B9 59.68(14) . . ?
B5 B10 H10 122.2(15) . . ?
B6 B10 B5 59.85(14) . . ?
B6 B10 B9 108.06(17) . . ?
B6 B10 H10 119.7(15) . . ?
B6 B10 B11 60.17(16) . . ?
B6 B10 B12 108.4(2) . . ?
B9 B10 H10 123.6(15) . . ?
B11 B10 B5 107.36(17) . . ?
B11 B10 B9 107.7(2) . . ?
B11 B10 H10 120.9(15) . . ?
B11 B10 B12 59.99(18) . . ?
B12 B10 B5 107.37(18) . . ?
B12 B10 B9 59.81(16) . . ?
B12 B10 H10 122.8(15) . . ?
C2 B11 B6 60.04(13) . . ?
C2 B11 B7 59.02(14) . . ?
C2 B11 B10 106.13(18) . . ?
C2 B11 H11 115.0(14) . . ?
C2 B11 B12 105.60(17) . . ?
B6 B11 B7 108.87(17) . . ?
B6 B11 H11 118.6(14) . . ?
B7 B11 H11 117.8(14) . . ?
B10 B11 B6 59.74(17) . . ?
B10 B11 B7 108.25(18) . . ?
B10 B11 H11 129.2(14) . . ?
B10 B11 B12 60.07(19) . . ?
B12 B11 B6 108.1(2) . . ?
B12 B11 B7 59.91(18) . . ?
B12 B11 H11 128.8(14) . . ?
B7 B12 B8 59.80(16) . . ?
B7 B12 B9 108.04(17) . . ?
B7 B12 B10 108.31(18) . . ?
B7 B12 B11 60.11(17) . . ?
B7 B12 H12A 117.3(15) . . ?
B8 B12 H12A 120.2(15) . . ?
B9 B12 B8 60.24(14) . . ?
B9 B12 B10 60.36(17) . . ?
B9 B12 H12A 125.2(15) . . ?
B10 B12 B8 108.64(18) . . ?
B10 B12 H12A 124.8(15) . . ?
B11 B12 B8 108.01(17) . . ?
B11 B12 B9 108.0(2) . . ?
B11 B12 B10 59.94(18) . . ?
B11 B12 H12A 120.2(15) . . ?
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 C10 1.217(3) . ?
O2 N1 1.208(3) . ?
O3 N1 1.168(3) . ?
N1 C14 1.467(3) . ?
C1 H1 1.1000 . ?
C1 C2 1.644(2) . ?
C1 B3 1.699(3) . ?
C1 B4 1.712(2) . ?
C1 B5 1.690(3) . ?
C1 B6 1.711(3) . ?
C2 C3 1.505(2) . ?
C2 B3 1.728(3) . ?
C2 B6 1.735(3) . ?
C2 B7 1.709(3) . ?
C2 B11 1.693(3) . ?
C3 C4 1.382(3) . ?
C3 C8 1.373(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.497(3) . ?
C9 B4 1.602(3) . ?
C10 C11 1.503(2) . ?
C11 C12 1.375(3) . ?
C11 C16 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(3) . ?
C14 C15 1.368(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(3) . ?
C16 H16 0.9300 . ?
B3 H3 1.06(2) . ?
B3 B4 1.768(3) . ?
B3 B7 1.758(3) . ?
B3 B8 1.756(3) . ?
B4 B5 1.786(3) . ?
B4 B8 1.768(3) . ?
B4 B9 1.774(3) . ?
B5 H5A 1.12(2) . ?
B5 B6 1.767(3) . ?
B5 B9 1.771(3) . ?
B5 B10 1.778(4) . ?
B6 H6A 1.06(3) . ?
B6 B10 1.763(4) . ?
B6 B11 1.771(4) . ?
B7 H7A 1.13(3) . ?
B7 B8 1.767(3) . ?
B7 B11 1.773(5) . ?
B7 B12 1.769(5) . ?
B8 H8A 1.11(2) . ?
B8 B9 1.780(4) . ?
B8 B12 1.776(4) . ?
B9 H9 1.10(2) . ?
B9 B10 1.781(3) . ?
B9 B12 1.771(4) . ?
B10 H10 1.11(3) . ?
B10 B11 1.770(5) . ?
B10 B12 1.772(5) . ?
B11 H11 1.12(3) . ?
B11 B12 1.770(4) . ?
B12 H12A 1.13(3) . ?
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
O1 C10 C11 C12 172.2(2) . . . . ?
O1 C10 C11 C16 -7.3(3) . . . . ?
O2 N1 C14 C13 -15.1(4) . . . . ?
O2 N1 C14 C15 163.8(3) . . . . ?
O3 N1 C14 C13 164.1(3) . . . . ?
O3 N1 C14 C15 -17.0(4) . . . . ?
N1 C14 C15 C16 -177.65(19) . . . . ?
C1 C2 C3 C4 178.8(2) . . . . ?
C1 C2 C3 C8 -2.5(3) . . . . ?
C1 C2 B3 B4 35.00(12) . . . . ?
C1 C2 B3 B7 137.45(17) . . . . ?
C1 C2 B3 B8 97.88(15) . . . . ?
C1 C2 B6 B5 -34.80(14) . . . . ?
C1 C2 B6 B10 -97.54(17) . . . . ?
C1 C2 B6 B11 -136.82(15) . . . . ?
C1 C2 B7 B3 -38.51(16) . . . . ?
C1 C2 B7 B8 0.9(2) . . . . ?
C1 C2 B7 B11 102.77(18) . . . . ?
C1 C2 B7 B12 63.6(2) . . . . ?
C1 C2 B11 B6 39.35(14) . . . . ?
C1 C2 B11 B7 -102.04(16) . . . . ?
C1 C2 B11 B10 -0.1(2) . . . . ?
C1 C2 B11 B12 -62.8(2) . . . . ?
C1 B3 B4 C9 -108.71(17) . . . . ?
C1 B3 B4 B5 32.42(14) . . . . ?
C1 B3 B4 B8 133.31(16) . . . . ?
C1 B3 B4 B9 95.20(15) . . . . ?
C1 B3 B7 C2 36.01(14) . . . . ?
C1 B3 B7 B8 -99.10(16) . . . . ?
C1 B3 B7 B11 2.1(2) . . . . ?
C1 B3 B7 B12 -61.3(2) . . . . ?
C1 B3 B8 B4 -40.26(13) . . . . ?
C1 B3 B8 B7 98.40(17) . . . . ?
C1 B3 B8 B9 -2.24(19) . . . . ?
C1 B3 B8 B12 60.8(2) . . . . ?
C1 B4 B5 B6 32.75(14) . . . . ?
C1 B4 B5 B9 133.31(17) . . . . ?
C1 B4 B5 B10 96.13(17) . . . . ?
C1 B4 B8 B3 39.65(13) . . . . ?
C1 B4 B8 B7 2.7(2) . . . . ?
C1 B4 B8 B9 -97.69(14) . . . . ?
C1 B4 B8 B12 -60.75(19) . . . . ?
C1 B4 B9 B5 -39.22(14) . . . . ?
C1 B4 B9 B8 98.42(14) . . . . ?
C1 B4 B9 B10 -2.0(2) . . . . ?
C1 B4 B9 B12 61.38(19) . . . . ?
C1 B5 B6 C2 34.31(13) . . . . ?
C1 B5 B6 B10 133.03(19) . . . . ?
C1 B5 B6 B11 94.61(18) . . . . ?
C1 B5 B9 B4 40.06(14) . . . . ?
C1 B5 B9 B8 2.4(2) . . . . ?
C1 B5 B9 B10 -98.6(2) . . . . ?
C1 B5 B9 B12 -61.0(2) . . . . ?
C1 B5 B10 B6 -40.46(16) . . . . ?
C1 B5 B10 B9 98.57(17) . . . . ?
C1 B5 B10 B11 -2.1(2) . . . . ?
C1 B5 B10 B12 61.1(2) . . . . ?
C1 B6 B10 B5 39.79(17) . . . . ?
C1 B6 B10 B9 3.3(3) . . . . ?
C1 B6 B10 B11 -97.16(18) . . . . ?
C1 B6 B10 B12 -60.1(2) . . . . ?
C1 B6 B11 C2 -36.09(13) . . . . ?
C1 B6 B11 B7 -1.7(2) . . . . ?
C1 B6 B11 B10 98.93(17) . . . . ?
C1 B6 B11 B12 61.9(2) . . . . ?
C2 C1 B3 B4 -140.07(14) . . . . ?
C2 C1 B3 B7 -36.63(14) . . . . ?
C2 C1 B3 B8 -99.27(15) . . . . ?
C2 C1 B4 C9 145.26(17) . . . . ?
C2 C1 B4 B3 37.99(14) . . . . ?
C2 C1 B4 B5 -104.67(17) . . . . ?
C2 C1 B4 B8 -2.23(19) . . . . ?
C2 C1 B4 B9 -64.47(18) . . . . ?
C2 C1 B5 B4 105.06(14) . . . . ?
C2 C1 B5 B6 -38.50(15) . . . . ?
C2 C1 B5 B9 64.55(18) . . . . ?
C2 C1 B5 B10 2.14(19) . . . . ?
C2 C1 B6 B5 139.44(16) . . . . ?
C2 C1 B6 B10 98.4(2) . . . . ?
C2 C1 B6 B11 36.45(15) . . . . ?
C2 C3 C4 C5 178.9(3) . . . . ?
C2 C3 C8 C7 -178.8(2) . . . . ?
C2 B3 B4 C1 -34.22(12) . . . . ?
C2 B3 B4 C9 -142.94(16) . . . . ?
C2 B3 B4 B5 -1.80(18) . . . . ?
C2 B3 B4 B8 99.09(16) . . . . ?
C2 B3 B4 B9 60.98(17) . . . . ?
C2 B3 B7 B8 -135.11(18) . . . . ?
C2 B3 B7 B11 -33.95(16) . . . . ?
C2 B3 B7 B12 -97.3(2) . . . . ?
C2 B3 B8 B4 -99.90(15) . . . . ?
C2 B3 B8 B7 38.77(16) . . . . ?
C2 B3 B8 B9 -61.87(18) . . . . ?
C2 B3 B8 B12 1.2(2) . . . . ?
C2 B6 B10 B5 98.80(17) . . . . ?
C2 B6 B10 B9 62.3(3) . . . . ?
C2 B6 B10 B11 -38.15(16) . . . . ?
C2 B6 B10 B12 -1.0(2) . . . . ?
C2 B6 B11 B7 34.43(16) . . . . ?
C2 B6 B11 B10 135.02(17) . . . . ?
C2 B6 B11 B12 98.0(2) . . . . ?
C2 B7 B8 B3 -39.37(16) . . . . ?
C2 B7 B8 B4 -2.2(3) . . . . ?
C2 B7 B8 B9 61.2(2) . . . . ?
C2 B7 B8 B12 98.4(2) . . . . ?
C2 B7 B11 B6 -34.85(16) . . . . ?
C2 B7 B11 B10 -98.2(2) . . . . ?
C2 B7 B11 B12 -135.26(19) . . . . ?
C2 B7 B12 B8 -100.10(17) . . . . ?
C2 B7 B12 B9 -62.6(2) . . . . ?
C2 B7 B12 B10 1.3(2) . . . . ?
C2 B7 B12 B11 38.25(16) . . . . ?
C2 B11 B12 B7 -38.80(18) . . . . ?
C2 B11 B12 B8 -1.6(3) . . . . ?
C2 B11 B12 B9 62.1(3) . . . . ?
C2 B11 B12 B10 99.9(2) . . . . ?
C3 C2 B3 C1 110.62(17) . . . . ?
C3 C2 B3 B4 145.61(16) . . . . ?
C3 C2 B3 B7 -111.9(2) . . . . ?
C3 C2 B3 B8 -151.51(16) . . . . ?
C3 C2 B6 C1 -110.84(17) . . . . ?
C3 C2 B6 B5 -145.64(17) . . . . ?
C3 C2 B6 B10 151.62(18) . . . . ?
C3 C2 B6 B11 112.34(19) . . . . ?
C3 C2 B7 B3 107.22(19) . . . . ?
C3 C2 B7 B8 146.59(19) . . . . ?
C3 C2 B7 B11 -111.5(2) . . . . ?
C3 C2 B7 B12 -150.62(18) . . . . ?
C3 C2 B11 B6 -107.22(19) . . . . ?
C3 C2 B11 B7 111.4(2) . . . . ?
C3 C2 B11 B10 -146.68(19) . . . . ?
C3 C2 B11 B12 150.6(2) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C6 C7 C8 C3 0.1(4) . . . . ?
C8 C3 C4 C5 0.2(4) . . . . ?
C9 C10 C11 C12 -6.2(3) . . . . ?
C9 C10 C11 C16 174.30(17) . . . . ?
C9 B4 B5 C1 107.28(17) . . . . ?
C9 B4 B5 B6 140.03(18) . . . . ?
C9 B4 B5 B9 -119.41(19) . . . . ?
C9 B4 B5 B10 -156.59(17) . . . . ?
C9 B4 B8 B3 -104.6(2) . . . . ?
C9 B4 B8 B7 -141.6(2) . . . . ?
C9 B4 B8 B9 118.0(2) . . . . ?
C9 B4 B8 B12 154.98(18) . . . . ?
C9 B4 B9 B5 107.2(2) . . . . ?
C9 B4 B9 B8 -115.1(2) . . . . ?
C9 B4 B9 B10 144.4(2) . . . . ?
C9 B4 B9 B12 -152.2(2) . . . . ?
C10 C9 B4 C1 120.78(18) . . . . ?
C10 C9 B4 B3 -171.47(15) . . . . ?
C10 C9 B4 B5 52.9(2) . . . . ?
C10 C9 B4 B8 -99.8(2) . . . . ?
C10 C9 B4 B9 -21.1(3) . . . . ?
C10 C11 C12 C13 -178.9(2) . . . . ?
C10 C11 C16 C15 179.68(18) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
C12 C13 C14 N1 178.4(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C14 C15 C16 C11 -1.0(3) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
B3 C1 C2 C3 -107.05(19) . . . . ?
B3 C1 C2 B6 146.05(15) . . . . ?
B3 C1 C2 B7 39.00(17) . . . . ?
B3 C1 C2 B11 106.06(17) . . . . ?
B3 C1 B4 C9 107.27(19) . . . . ?
B3 C1 B4 B5 -142.67(16) . . . . ?
B3 C1 B4 B8 -40.23(15) . . . . ?
B3 C1 B4 B9 -102.46(16) . . . . ?
B3 C1 B5 B4 36.39(15) . . . . ?
B3 C1 B5 B6 -107.17(17) . . . . ?
B3 C1 B5 B9 -4.1(2) . . . . ?
B3 C1 B5 B10 -66.53(19) . . . . ?
B3 C1 B6 C2 -33.22(14) . . . . ?
B3 C1 B6 B5 106.21(17) . . . . ?
B3 C1 B6 B10 65.2(2) . . . . ?
B3 C1 B6 B11 3.2(2) . . . . ?
B3 C2 C3 C4 108.6(2) . . . . ?
B3 C2 C3 C8 -72.7(3) . . . . ?
B3 C2 B6 C1 31.83(14) . . . . ?
B3 C2 B6 B5 -3.0(2) . . . . ?
B3 C2 B6 B10 -65.7(2) . . . . ?
B3 C2 B6 B11 -104.99(16) . . . . ?
B3 C2 B7 B8 39.37(17) . . . . ?
B3 C2 B7 B11 141.28(19) . . . . ?
B3 C2 B7 B12 102.16(17) . . . . ?
B3 C2 B11 B6 104.68(17) . . . . ?
B3 C2 B11 B7 -36.71(18) . . . . ?
B3 C2 B11 B10 65.2(2) . . . . ?
B3 C2 B11 B12 2.5(3) . . . . ?
B3 B4 B5 C1 -32.70(14) . . . . ?
B3 B4 B5 B6 0.1(2) . . . . ?
B3 B4 B5 B9 100.61(16) . . . . ?
B3 B4 B5 B10 63.43(19) . . . . ?
B3 B4 B8 B7 -36.98(17) . . . . ?
B3 B4 B8 B9 -137.34(15) . . . . ?
B3 B4 B8 B12 -100.40(17) . . . . ?
B3 B4 B9 B5 -99.88(16) . . . . ?
B3 B4 B9 B8 37.76(13) . . . . ?
B3 B4 B9 B10 -62.7(2) . . . . ?
B3 B4 B9 B12 0.7(2) . . . . ?
B3 B7 B8 B4 37.15(16) . . . . ?
B3 B7 B8 B9 100.58(17) . . . . ?
B3 B7 B8 B12 137.78(19) . . . . ?
B3 B7 B11 C2 34.61(16) . . . . ?
B3 B7 B11 B6 -0.2(2) . . . . ?
B3 B7 B11 B10 -63.6(2) . . . . ?
B3 B7 B11 B12 -100.65(19) . . . . ?
B3 B7 B12 B8 -37.58(16) . . . . ?
B3 B7 B12 B9 -0.1(2) . . . . ?
B3 B7 B12 B10 63.8(2) . . . . ?
B3 B7 B12 B11 100.77(19) . . . . ?
B3 B8 B9 B4 -38.14(14) . . . . ?
B3 B8 B9 B5 -0.1(2) . . . . ?
B3 B8 B9 B10 63.4(2) . . . . ?
B3 B8 B9 B12 100.44(17) . . . . ?
B3 B8 B12 B7 37.56(17) . . . . ?
B3 B8 B12 B9 -100.64(16) . . . . ?
B3 B8 B12 B10 -63.2(2) . . . . ?
B3 B8 B12 B11 0.3(3) . . . . ?
B4 C1 C2 C3 -145.14(16) . . . . ?
B4 C1 C2 B3 -38.09(14) . . . . ?
B4 C1 C2 B6 107.96(16) . . . . ?
B4 C1 C2 B7 0.9(2) . . . . ?
B4 C1 C2 B11 67.97(19) . . . . ?
B4 C1 B3 C2 140.07(14) . . . . ?
B4 C1 B3 B7 103.44(16) . . . . ?
B4 C1 B3 B8 40.80(13) . . . . ?
B4 C1 B5 B6 -143.56(17) . . . . ?
B4 C1 B5 B9 -40.50(14) . . . . ?
B4 C1 B5 B10 -102.91(17) . . . . ?
B4 C1 B6 C2 -103.39(15) . . . . ?
B4 C1 B6 B5 36.05(16) . . . . ?
B4 C1 B6 B10 -4.9(2) . . . . ?
B4 C1 B6 B11 -66.9(2) . . . . ?
B4 C9 C10 O1 -88.7(2) . . . . ?
B4 C9 C10 C11 89.6(2) . . . . ?
B4 B3 B7 C2 97.86(15) . . . . ?
B4 B3 B7 B8 -37.25(15) . . . . ?
B4 B3 B7 B11 63.9(2) . . . . ?
B4 B3 B7 B12 0.6(2) . . . . ?
B4 B3 B8 B7 138.67(18) . . . . ?
B4 B3 B8 B9 38.03(14) . . . . ?
B4 B3 B8 B12 101.1(2) . . . . ?
B4 B5 B6 C1 -32.61(14) . . . . ?
B4 B5 B6 C2 1.7(2) . . . . ?
B4 B5 B6 B10 100.4(2) . . . . ?
B4 B5 B6 B11 62.0(2) . . . . ?
B4 B5 B9 B8 -37.67(15) . . . . ?
B4 B5 B9 B10 -138.63(19) . . . . ?
B4 B5 B9 B12 -101.0(2) . . . . ?
B4 B5 B10 B6 -102.03(17) . . . . ?
B4 B5 B10 B9 37.00(16) . . . . ?
B4 B5 B10 B11 -63.7(2) . . . . ?
B4 B5 B10 B12 -0.5(2) . . . . ?
B4 B8 B9 B5 38.04(15) . . . . ?
B4 B8 B9 B10 101.54(17) . . . . ?
B4 B8 B9 B12 138.58(15) . . . . ?
B4 B8 B12 B7 101.16(17) . . . . ?
B4 B8 B12 B9 -37.04(14) . . . . ?
B4 B8 B12 B10 0.4(2) . . . . ?
B4 B8 B12 B11 63.9(3) . . . . ?
B4 B9 B10 B5 -37.40(18) . . . . ?
B4 B9 B10 B6 -0.8(3) . . . . ?
B4 B9 B10 B11 62.8(2) . . . . ?
B4 B9 B10 B12 100.4(2) . . . . ?
B4 B9 B12 B7 -0.4(2) . . . . ?
B4 B9 B12 B8 36.90(14) . . . . ?
B4 B9 B12 B10 -101.62(17) . . . . ?
B4 B9 B12 B11 -64.0(2) . . . . ?
B5 C1 C2 C3 145.56(17) . . . . ?
B5 C1 C2 B3 -107.39(16) . . . . ?
B5 C1 C2 B6 38.66(14) . . . . ?
B5 C1 C2 B7 -68.4(2) . . . . ?
B5 C1 C2 B11 -1.3(2) . . . . ?
B5 C1 B3 C2 103.35(17) . . . . ?
B5 C1 B3 B4 -36.72(15) . . . . ?
B5 C1 B3 B7 66.7(2) . . . . ?
B5 C1 B3 B8 4.1(2) . . . . ?
B5 C1 B4 C9 -110.1(2) . . . . ?
B5 C1 B4 B3 142.67(16) . . . . ?
B5 C1 B4 B8 102.44(17) . . . . ?
B5 C1 B4 B9 40.20(16) . . . . ?
B5 C1 B6 C2 -139.44(16) . . . . ?
B5 C1 B6 B10 -40.99(19) . . . . ?
B5 C1 B6 B11 -102.99(18) . . . . ?
B5 B4 B8 B3 99.72(15) . . . . ?
B5 B4 B8 B7 62.7(2) . . . . ?
B5 B4 B8 B9 -37.62(14) . . . . ?
B5 B4 B8 B12 -0.7(2) . . . . ?
B5 B4 B9 B8 137.64(16) . . . . ?
B5 B4 B9 B10 37.2(2) . . . . ?
B5 B4 B9 B12 100.60(18) . . . . ?
B5 B6 B10 B9 -36.53(19) . . . . ?
B5 B6 B10 B11 -136.95(19) . . . . ?
B5 B6 B10 B12 -99.84(19) . . . . ?
B5 B6 B11 C2 -96.42(17) . . . . ?
B5 B6 B11 B7 -62.0(2) . . . . ?
B5 B6 B11 B10 38.60(17) . . . . ?
B5 B6 B11 B12 1.5(3) . . . . ?
B5 B9 B10 B6 36.6(2) . . . . ?
B5 B9 B10 B11 100.17(19) . . . . ?
B5 B9 B10 B12 137.76(19) . . . . ?
B5 B9 B12 B7 63.5(2) . . . . ?
B5 B9 B12 B8 100.81(17) . . . . ?
B5 B9 B12 B10 -37.71(17) . . . . ?
B5 B9 B12 B11 0.0(3) . . . . ?
B5 B10 B11 C2 1.4(2) . . . . ?
B5 B10 B11 B6 -38.20(17) . . . . ?
B5 B10 B11 B7 63.4(2) . . . . ?
B5 B10 B11 B12 100.40(19) . . . . ?
B5 B10 B12 B7 -63.3(2) . . . . ?
B5 B10 B12 B8 0.1(3) . . . . ?
B5 B10 B12 B9 37.45(16) . . . . ?
B5 B10 B12 B11 -100.39(19) . . . . ?
B6 C1 C2 C3 106.91(18) . . . . ?
B6 C1 C2 B3 -146.05(15) . . . . ?
B6 C1 C2 B7 -107.05(19) . . . . ?
B6 C1 C2 B11 -39.99(16) . . . . ?
B6 C1 B3 C2 33.22(15) . . . . ?
B6 C1 B3 B4 -106.85(16) . . . . ?
B6 C1 B3 B7 -3.4(2) . . . . ?
B6 C1 B3 B8 -66.04(18) . . . . ?
B6 C1 B4 C9 -145.84(18) . . . . ?
B6 C1 B4 B3 106.90(17) . . . . ?
B6 C1 B4 B5 -35.77(18) . . . . ?
B6 C1 B4 B8 66.67(19) . . . . ?
B6 C1 B4 B9 4.4(2) . . . . ?
B6 C1 B5 B4 143.56(17) . . . . ?
B6 C1 B5 B9 103.06(19) . . . . ?
B6 C1 B5 B10 40.64(16) . . . . ?
B6 C2 C3 C4 -110.6(2) . . . . ?
B6 C2 C3 C8 68.0(3) . . . . ?
B6 C2 B3 C1 -31.95(15) . . . . ?
B6 C2 B3 B4 3.05(19) . . . . ?
B6 C2 B3 B7 105.50(19) . . . . ?
B6 C2 B3 B8 65.92(18) . . . . ?
B6 C2 B7 B3 -104.20(17) . . . . ?
B6 C2 B7 B8 -64.8(2) . . . . ?
B6 C2 B7 B11 37.08(18) . . . . ?
B6 C2 B7 B12 -2.0(2) . . . . ?
B6 C2 B11 B7 -141.39(17) . . . . ?
B6 C2 B11 B10 -39.46(18) . . . . ?
B6 C2 B11 B12 -102.2(2) . . . . ?
B6 B5 B9 B4 102.02(17) . . . . ?
B6 B5 B9 B8 64.3(2) . . . . ?
B6 B5 B9 B10 -36.60(19) . . . . ?
B6 B5 B9 B12 1.0(2) . . . . ?
B6 B5 B10 B9 139.0(2) . . . . ?
B6 B5 B10 B11 38.35(17) . . . . ?
B6 B5 B10 B12 101.5(2) . . . . ?
B6 B10 B11 C2 39.60(16) . . . . ?
B6 B10 B11 B7 101.65(18) . . . . ?
B6 B10 B11 B12 138.61(18) . . . . ?
B6 B10 B12 B7 -0.1(3) . . . . ?
B6 B10 B12 B8 63.3(2) . . . . ?
B6 B10 B12 B9 100.7(2) . . . . ?
B6 B10 B12 B11 -37.18(18) . . . . ?
B6 B11 B12 B7 -101.8(2) . . . . ?
B6 B11 B12 B8 -64.6(3) . . . . ?
B6 B11 B12 B9 -0.9(3) . . . . ?
B6 B11 B12 B10 36.92(19) . . . . ?
B7 C2 C3 C4 36.8(3) . . . . ?
B7 C2 C3 C8 -144.6(2) . . . . ?
B7 C2 B3 C1 -137.45(17) . . . . ?
B7 C2 B3 B4 -102.45(18) . . . . ?
B7 C2 B3 B8 -39.58(17) . . . . ?
B7 C2 B6 C1 99.50(16) . . . . ?
B7 C2 B6 B5 64.7(2) . . . . ?
B7 C2 B6 B10 2.0(2) . . . . ?
B7 C2 B6 B11 -37.32(17) . . . . ?
B7 C2 B11 B6 141.39(17) . . . . ?
B7 C2 B11 B10 101.9(2) . . . . ?
B7 C2 B11 B12 39.2(2) . . . . ?
B7 B3 B4 C1 -95.99(16) . . . . ?
B7 B3 B4 C9 155.30(16) . . . . ?
B7 B3 B4 B5 -63.57(18) . . . . ?
B7 B3 B4 B8 37.32(15) . . . . ?
B7 B3 B4 B9 -0.79(19) . . . . ?
B7 B3 B8 B4 -138.67(18) . . . . ?
B7 B3 B8 B9 -100.64(19) . . . . ?
B7 B3 B8 B12 -37.6(2) . . . . ?
B7 B8 B9 B4 -101.31(16) . . . . ?
B7 B8 B9 B5 -63.3(2) . . . . ?
B7 B8 B9 B10 0.2(2) . . . . ?
B7 B8 B9 B12 37.27(15) . . . . ?
B7 B8 B12 B9 -138.20(17) . . . . ?
B7 B8 B12 B10 -100.79(19) . . . . ?
B7 B8 B12 B11 -37.3(2) . . . . ?
B7 B11 B12 B8 37.2(2) . . . . ?
B7 B11 B12 B9 100.9(2) . . . . ?
B7 B11 B12 B10 138.71(18) . . . . ?
B8 B3 B4 C1 -133.31(16) . . . . ?
B8 B3 B4 C9 117.98(18) . . . . ?
B8 B3 B4 B5 -100.88(16) . . . . ?
B8 B3 B4 B9 -38.11(14) . . . . ?
B8 B3 B7 C2 135.11(18) . . . . ?
B8 B3 B7 B11 101.2(2) . . . . ?
B8 B3 B7 B12 37.80(17) . . . . ?
B8 B4 B5 C1 -95.39(15) . . . . ?
B8 B4 B5 B6 -62.6(2) . . . . ?
B8 B4 B5 B9 37.92(15) . . . . ?
B8 B4 B5 B10 0.7(2) . . . . ?
B8 B4 B9 B5 -137.64(16) . . . . ?
B8 B4 B9 B10 -100.4(2) . . . . ?
B8 B4 B9 B12 -37.04(16) . . . . ?
B8 B7 B11 C2 97.83(17) . . . . ?
B8 B7 B11 B6 63.0(2) . . . . ?
B8 B7 B11 B10 -0.4(2) . . . . ?
B8 B7 B11 B12 -37.43(17) . . . . ?
B8 B7 B12 B9 37.48(16) . . . . ?
B8 B7 B12 B10 101.36(19) . . . . ?
B8 B7 B12 B11 138.35(19) . . . . ?
B8 B9 B10 B5 -100.65(17) . . . . ?
B8 B9 B10 B6 -64.0(3) . . . . ?
B8 B9 B10 B11 -0.5(2) . . . . ?
B8 B9 B10 B12 37.11(17) . . . . ?
B8 B9 B12 B7 -37.29(17) . . . . ?
B8 B9 B12 B10 -138.52(17) . . . . ?
B8 B9 B12 B11 -100.9(2) . . . . ?
B9 B4 B5 C1 -133.31(17) . . . . ?
B9 B4 B5 B6 -100.6(2) . . . . ?
B9 B4 B5 B10 -37.18(16) . . . . ?
B9 B4 B8 B3 137.34(15) . . . . ?
B9 B4 B8 B7 100.4(2) . . . . ?
B9 B4 B8 B12 36.94(16) . . . . ?
B9 B5 B6 C1 -96.18(16) . . . . ?
B9 B5 B6 C2 -61.9(2) . . . . ?
B9 B5 B6 B10 36.85(19) . . . . ?
B9 B5 B6 B11 -1.6(2) . . . . ?
B9 B5 B10 B6 -139.0(2) . . . . ?
B9 B5 B10 B11 -100.7(2) . . . . ?
B9 B5 B10 B12 -37.50(17) . . . . ?
B9 B8 B12 B7 138.20(17) . . . . ?
B9 B8 B12 B10 37.41(18) . . . . ?
B9 B8 B12 B11 100.9(2) . . . . ?
B9 B10 B11 C2 -61.5(2) . . . . ?
B9 B10 B11 B6 -101.10(19) . . . . ?
B9 B10 B11 B7 0.5(2) . . . . ?
B9 B10 B11 B12 37.51(17) . . . . ?
B9 B10 B12 B7 -100.78(19) . . . . ?
B9 B10 B12 B8 -37.36(17) . . . . ?
B9 B10 B12 B11 -137.84(18) . . . . ?
B10 B5 B6 C1 -133.03(19) . . . . ?
B10 B5 B6 C2 -98.7(2) . . . . ?
B10 B5 B6 B11 -38.4(2) . . . . ?
B10 B5 B9 B4 138.63(19) . . . . ?
B10 B5 B9 B8 101.0(2) . . . . ?
B10 B5 B9 B12 37.6(2) . . . . ?
B10 B6 B11 C2 -135.02(17) . . . . ?
B10 B6 B11 B7 -100.6(2) . . . . ?
B10 B6 B11 B12 -37.1(2) . . . . ?
B10 B9 B12 B7 101.2(2) . . . . ?
B10 B9 B12 B8 138.52(17) . . . . ?
B10 B9 B12 B11 37.67(19) . . . . ?
B10 B11 B12 B7 -138.71(18) . . . . ?
B10 B11 B12 B8 -101.5(2) . . . . ?
B10 B11 B12 B9 -37.85(19) . . . . ?
B11 C2 C3 C4 -38.0(3) . . . . ?
B11 C2 C3 C8 140.6(2) . . . . ?
B11 C2 B3 C1 -100.23(19) . . . . ?
B11 C2 B3 B4 -65.2(2) . . . . ?
B11 C2 B3 B7 37.2(2) . . . . ?
B11 C2 B3 B8 -2.4(2) . . . . ?
B11 C2 B6 C1 136.82(15) . . . . ?
B11 C2 B6 B5 102.02(18) . . . . ?
B11 C2 B6 B10 39.28(17) . . . . ?
B11 C2 B7 B3 -141.28(19) . . . . ?
B11 C2 B7 B8 -101.9(2) . . . . ?
B11 C2 B7 B12 -39.12(18) . . . . ?
B11 B6 B10 B5 136.95(19) . . . . ?
B11 B6 B10 B9 100.4(2) . . . . ?
B11 B6 B10 B12 37.10(19) . . . . ?
B11 B7 B8 B3 -100.48(17) . . . . ?
B11 B7 B8 B4 -63.3(2) . . . . ?
B11 B7 B8 B9 0.1(2) . . . . ?
B11 B7 B8 B12 37.31(18) . . . . ?
B11 B7 B12 B8 -138.35(19) . . . . ?
B11 B7 B12 B9 -100.9(2) . . . . ?
B11 B7 B12 B10 -36.99(18) . . . . ?
B11 B10 B12 B7 37.06(17) . . . . ?
B11 B10 B12 B8 100.5(2) . . . . ?
B11 B10 B12 B9 137.84(18) . . . . ?
B12 B7 B8 B3 -137.78(19) . . . . ?
B12 B7 B8 B4 -100.6(2) . . . . ?
B12 B7 B8 B9 -37.20(17) . . . . ?
B12 B7 B11 C2 135.26(19) . . . . ?
B12 B7 B11 B6 100.4(2) . . . . ?
B12 B7 B11 B10 37.03(18) . . . . ?
B12 B8 B9 B4 -138.58(15) . . . . ?
B12 B8 B9 B5 -100.54(18) . . . . ?
B12 B8 B9 B10 -37.04(17) . . . . ?
B12 B9 B10 B5 -137.76(19) . . . . ?
B12 B9 B10 B6 -101.2(2) . . . . ?
B12 B9 B10 B11 -37.59(19) . . . . ?
B12 B10 B11 C2 -99.0(2) . . . . ?
B12 B10 B11 B6 -138.61(18) . . . . ?
B12 B10 B11 B7 -36.96(18) . . . . ?
