#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:02:38 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570697.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_1570697
loop_
_publ_author_name
'Chen, Zunsheng'
'Nie, Biao'
'Li, Xiaoning'
'Liu, Teng'
'Li, Chunsheng'
'Huang, Jiuzhong'
_publ_section_title
;
 Ligand-controlled regiodivergent Ni-catalyzed
 trans-hydroboration/carboboration of internal alkynes with
 B₂pin₂.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2236
_journal_page_last               2242
_journal_paper_doi               10.1039/d3sc04184k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C22 H24 B N O2'
_chemical_formula_sum            'C22 H24 B N O2'
_chemical_formula_weight         345.23
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2hmdtc
_audit_creation_date             2023-12-06
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-12-07 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                102.169(11)
_cell_angle_beta                 105.217(10)
_cell_angle_gamma                103.684(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6547(10)
_cell_length_b                   10.2621(13)
_cell_length_c                   10.6861(15)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7220
_cell_measurement_theta_min      2.2730
_cell_volume                     949.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  71.00   1.00    1.50    --   11.90  57.00 -30.00   87
  2  ω     48.00  78.00   1.00    1.50    --   11.90 178.00 -60.00   30
  3  ω    -36.00  61.00   1.00    1.50    --  -11.27  57.00-180.00   97
  4  ω    -77.00  13.00   1.00    1.50    --  -11.27 -57.00  30.00   90
  5  ω    -82.00 -57.00   1.00    1.50    --  -11.27 -38.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032808000
_diffrn_orient_matrix_UB_12      -0.0026766000
_diffrn_orient_matrix_UB_13      -0.0659968000
_diffrn_orient_matrix_UB_21      0.0758989000
_diffrn_orient_matrix_UB_22      0.0442712000
_diffrn_orient_matrix_UB_23      0.0284629000
_diffrn_orient_matrix_UB_31      0.0252838000
_diffrn_orient_matrix_UB_32      -0.0596813000
_diffrn_orient_matrix_UB_33      -0.0020003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7165
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.064
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0498
_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)+(0.0472P)²+0.3589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2706
_reflns_number_total             3351
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04184k2.cif
_cod_data_source_block           385-8_2
_cod_depositor_comments
'Adding full bibliography for 1570693--1570697.cif.'
_cod_database_code               1570697
_shelx_shelxl_version_number     2018/3
_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   0.992
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.603
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 0.85648(16) 0.56777(12) 0.57958(13) 0.0319(3) Uani 1 1 d . . . . .
O2 O 0.76813(16) 0.74250(12) 0.66270(12) 0.0320(3) Uani 1 1 d . . . . .
N1 N 0.3967(2) -0.12060(19) 0.5811(2) 0.0517(5) Uani 1 1 d . . . . .
C1 C 0.7605(2) 0.33722(17) 0.86583(18) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.8075(2) 0.38735(18) 1.00683(18) 0.0275(4) Uani 1 1 d . . . . .
H2 H 0.854799 0.484771 1.050918 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7852(2) 0.29519(19) 1.08233(18) 0.0308(5) Uani 1 1 d . . . . .
H3 H 0.817961 0.329931 1.178371 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7161(2) 0.15343(19) 1.02027(18) 0.0292(4) Uani 1 1 d . . . . .
H4 H 0.699346 0.091755 1.073539 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6710(2) 0.10075(17) 0.88062(18) 0.0253(4) Uani 1 1 d . . . . .
C6 C 0.6946(2) 0.19309(18) 0.80495(18) 0.0248(4) Uani 1 1 d . . . . .
H6 H 0.665124 0.157331 0.709175 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6034(2) -0.05594(19) 0.81495(19) 0.0331(5) Uani 1 1 d . . . . .
H7A H 0.684617 -0.095531 0.802407 0.040 Uiso 1 1 calc R U . . .
H7B H 0.560311 -0.098996 0.876483 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4862(2) -0.09282(19) 0.6845(2) 0.0345(5) Uani 1 1 d . . . . .
C9 C 0.7804(2) 0.42749(17) 0.77751(17) 0.0244(4) Uani 1 1 d . . . . .
H9 H 0.789485 0.382617 0.694013 0.029 Uiso 1 1 calc R U . . .
C10 C 0.78801(19) 0.56278(17) 0.79547(17) 0.0231(4) Uani 1 1 d . . . . .
C11 C 0.7687(2) 0.65467(17) 0.91399(17) 0.0234(4) Uani 1 1 d . . . . .
C12 C 0.8835(2) 0.77743(19) 0.99368(19) 0.0303(4) Uani 1 1 d . . . . .
H12 H 0.975474 0.800327 0.974501 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8654(3) 0.8665(2) 1.1004(2) 0.0372(5) Uani 1 1 d . . . . .
H13 H 0.945269 0.949468 1.154632 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7324(3) 0.8358(2) 1.12873(19) 0.0359(5) Uani 1 1 d . . . . .
H14 H 0.720617 0.896990 1.202564 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6165(2) 0.7158(2) 1.0495(2) 0.0336(5) Uani 1 1 d . . . . .
H15 H 0.523970 0.694781 1.067911 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6347(2) 0.62588(18) 0.94310(19) 0.0281(4) Uani 1 1 d . . . . .
H16 H 0.554316 0.543166 0.889164 0.034 Uiso 1 1 calc R U . . .
C17 C 1.0428(2) 0.7597(2) 0.5639(2) 0.0400(5) Uani 1 1 d . . . . .
H17A H 1.061673 0.813321 0.657480 0.060 Uiso 1 1 calc R U . . .
H17B H 1.064043 0.824408 0.510860 0.060 Uiso 1 1 calc R U . . .
H17C H 1.108415 0.700035 0.563320 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8783(2) 0.66843(19) 0.50197(19) 0.0322(5) Uani 1 1 d . . . . .
C19 C 0.8446(3) 0.5885(2) 0.35623(19) 0.0395(5) Uani 1 1 d . . . . .
H19A H 0.920746 0.541311 0.349895 0.059 Uiso 1 1 calc R U . . .
H19B H 0.846575 0.653638 0.301124 0.059 Uiso 1 1 calc R U . . .
H19C H 0.744429 0.518465 0.322950 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8133(3) 0.90033(19) 0.5286(2) 0.0355(5) Uani 1 1 d . . . . .
H20A H 0.735469 0.941971 0.543984 0.053 Uiso 1 1 calc R U . . .
H20B H 0.825225 0.906413 0.441565 0.053 Uiso 1 1 calc R U . . .
H20C H 0.909236 0.951189 0.601707 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7669(2) 0.74898(19) 0.52654(18) 0.0310(5) Uani 1 1 d . . . . .
C22 C 0.6056(2) 0.6723(2) 0.4308(2) 0.0406(5) Uani 1 1 d . . . . .
H22A H 0.579953 0.572877 0.426585 0.061 Uiso 1 1 calc R U . . .
H22B H 0.597709 0.681703 0.339997 0.061 Uiso 1 1 calc R U . . .
H22C H 0.535580 0.713307 0.464398 0.061 Uiso 1 1 calc R U . . .
B1 B 0.8058(2) 0.6255(2) 0.6780(2) 0.0236(5) 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 0.0033 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'
N N 0.0061 0.0033 '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
B1 O1 C18 106.49(14) . . ?
B1 O2 C21 106.34(14) . . ?
C2 C1 C6 118.35(16) . . ?
C2 C1 C9 123.63(16) . . ?
C6 C1 C9 117.99(16) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.93(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.95(17) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.22(17) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 118.82(16) . . ?
C4 C5 C7 119.44(16) . . ?
C6 C5 C7 121.69(16) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.70(16) . . ?
C5 C6 H6 119.2 . . ?
C5 C7 H7A 109.0 . . ?
C5 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C5 113.01(15) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C8 C7 178.5(2) . . ?
C1 C9 H9 114.7 . . ?
C10 C9 C1 130.65(17) . . ?
C10 C9 H9 114.7 . . ?
C9 C10 C11 125.33(16) . . ?
C9 C10 B1 117.19(16) . . ?
C11 C10 B1 117.29(14) . . ?
C12 C11 C10 119.90(17) . . ?
C16 C11 C10 121.86(16) . . ?
C16 C11 C12 118.12(17) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.43(19) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.66(18) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.00(18) . . ?
C15 C16 H16 119.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
O1 C18 C17 106.85(15) . . ?
O1 C18 C19 108.65(15) . . ?
O1 C18 C21 101.96(15) . . ?
C17 C18 C21 113.06(16) . . ?
C19 C18 C17 110.64(18) . . ?
C19 C18 C21 114.93(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
O2 C21 C18 101.59(14) . . ?
O2 C21 C20 108.74(14) . . ?
O2 C21 C22 106.89(16) . . ?
C20 C21 C18 115.53(18) . . ?
C20 C21 C22 110.82(17) . . ?
C22 C21 C18 112.45(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 B1 O2 113.56(16) . . ?
O1 B1 C10 123.58(16) . . ?
O2 B1 C10 122.84(17) . . ?
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 C18 1.466(2) . ?
O1 B1 1.357(2) . ?
O2 C21 1.468(2) . ?
O2 B1 1.364(2) . ?
N1 C8 1.139(3) . ?
C1 C2 1.395(2) . ?
C1 C6 1.396(2) . ?
C1 C9 1.472(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 C6 1.386(2) . ?
C5 C7 1.514(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.454(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.342(2) . ?
C10 C11 1.494(2) . ?
C10 B1 1.555(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.523(3) . ?
C18 C19 1.508(3) . ?
C18 C21 1.545(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.505(3) . ?
C21 C22 1.529(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
O1 C18 C21 O2 30.94(17) . . . . ?
O1 C18 C21 C20 148.43(15) . . . . ?
O1 C18 C21 C22 -82.99(18) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C9 C10 C11 -3.5(3) . . . . ?
C1 C9 C10 B1 -178.40(17) . . . . ?
C2 C1 C6 C5 2.1(3) . . . . ?
C2 C1 C9 C10 -28.4(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 C7 176.54(18) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C7 C8 145.31(19) . . . . ?
C6 C1 C2 C3 -1.5(3) . . . . ?
C6 C1 C9 C10 153.46(19) . . . . ?
C6 C5 C7 C8 -37.3(3) . . . . ?
C7 C5 C6 C1 -178.31(17) . . . . ?
C9 C1 C2 C3 -179.59(17) . . . . ?
C9 C1 C6 C5 -179.69(16) . . . . ?
C9 C10 C11 C12 121.9(2) . . . . ?
C9 C10 C11 C16 -62.1(2) . . . . ?
C9 C10 B1 O1 -19.6(3) . . . . ?
C9 C10 B1 O2 158.77(18) . . . . ?
C10 C11 C12 C13 177.44(16) . . . . ?
C10 C11 C16 C15 -176.89(16) . . . . ?
C11 C10 B1 O1 165.05(17) . . . . ?
C11 C10 B1 O2 -16.6(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C11 C16 C15 -0.8(3) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
C17 C18 C21 O2 -83.40(18) . . . . ?
C17 C18 C21 C20 34.1(2) . . . . ?
C17 C18 C21 C22 162.67(17) . . . . ?
C18 O1 B1 O2 9.9(2) . . . . ?
C18 O1 B1 C10 -171.60(16) . . . . ?
C19 C18 C21 O2 148.26(16) . . . . ?
C19 C18 C21 C20 -94.3(2) . . . . ?
C19 C18 C21 C22 34.3(2) . . . . ?
C21 O2 B1 O1 11.4(2) . . . . ?
C21 O2 B1 C10 -167.12(16) . . . . ?
B1 O1 C18 C17 93.44(18) . . . . ?
B1 O1 C18 C19 -147.17(17) . . . . ?
B1 O1 C18 C21 -25.41(18) . . . . ?
B1 O2 C21 C18 -26.19(18) . . . . ?
B1 O2 C21 C20 -148.48(17) . . . . ?
B1 O2 C21 C22 91.83(17) . . . . ?
B1 C10 C11 C12 -63.2(2) . . . . ?
B1 C10 C11 C16 112.80(18) . . . . ?
