#------------------------------------------------------------------------------
#$Date: 2024-03-04 04:11:44 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/11/1571106.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_1571106
loop_
_publ_author_name
'Prysiazhniuk, Kateryna'
'Polishchuk, Oleksandr'
'Shulha, Stanislav'
'Gudzikevych, Kyrylo'
'Datsenko, Oleksandr P.'
'Kubyshkin, Vladimir'
'Mykhailiuk, Pavel K.'
_publ_section_title
;
 Borylated cyclobutanes via thermal [2 + 2]-cycloaddition.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              3249
_journal_page_last               3254
_journal_paper_doi               10.1039/d3sc06600b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C19 H25 B O3'
_chemical_formula_sum            'C19 H25 B O3'
_chemical_formula_weight         312.20
_chemical_melting_point          352
_chemical_name_systematic
3-Phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[3.3]heptan-1-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-04 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.089(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9091(9)
_cell_length_b                   16.369(2)
_cell_length_c                   15.729(2)
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      17.92
_cell_measurement_theta_min      2.49
_cell_volume                     1777.7(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23572
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.796
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0706
_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)+(0.0294P)²+0.4495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1504
_reflns_number_total             3128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06600b2.cif
_cod_data_source_block           vd53
_cod_database_code               1571106
_shelx_shelxl_version_number     2016/6
_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   0.996
_shelx_estimated_absorpt_t_min   0.986
_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:
 C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O1 O 0.5768(4) 0.06957(17) 0.41489(19) 0.0946(10) Uani 1 1 d . . . . .
O2 O 0.6541(3) 0.31492(13) 0.40736(15) 0.0652(7) Uani 1 1 d . . . . .
O3 O 0.3405(3) 0.35533(14) 0.39042(14) 0.0623(7) Uani 1 1 d . . . . .
C1 C 0.5057(5) 0.1222(2) 0.4573(3) 0.0668(11) Uani 1 1 d . . . . .
C2 C 0.5815(5) 0.1805(2) 0.5243(2) 0.0693(11) Uani 1 1 d . . . . .
H2A H 0.707733 0.203218 0.513159 0.083 Uiso 1 1 calc R U . . .
H2B H 0.577007 0.159622 0.581914 0.083 Uiso 1 1 calc R U . . .
C3 C 0.4068(4) 0.2380(2) 0.4977(2) 0.0509(9) Uani 1 1 d . . . . .
C4 C 0.3080(5) 0.1613(2) 0.4532(2) 0.0510(9) Uani 1 1 d . . . . .
C5 C 0.1596(5) 0.1074(2) 0.4994(2) 0.0610(10) Uani 1 1 d . . . . .
H5A H 0.217787 0.064105 0.533757 0.073 Uiso 1 1 calc R U . . .
H5B H 0.066076 0.138105 0.530988 0.073 Uiso 1 1 calc R U . . .
C6 C 0.0841(6) 0.0795(2) 0.4107(2) 0.0771(12) Uani 1 1 d . . . . .
H6A H 0.139902 0.028516 0.391930 0.092 Uiso 1 1 calc R U . . .
H6B H -0.056028 0.078640 0.404065 0.092 Uiso 1 1 calc R U . . .
C7 C 0.1785(5) 0.1560(2) 0.3736(2) 0.0635(10) Uani 1 1 d . . . . .
H7A H 0.247825 0.145670 0.322171 0.076 Uiso 1 1 calc R U . . .
H7B H 0.090559 0.201849 0.366095 0.076 Uiso 1 1 calc R U . . .
C8 C 0.2975(5) 0.2796(2) 0.5675(2) 0.0509(9) Uani 1 1 d . . . . .
C9 C 0.3818(5) 0.2964(2) 0.6472(3) 0.0661(11) Uani 1 1 d . . . . .
H9 H 0.509169 0.280801 0.659468 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2782(7) 0.3360(2) 0.7085(2) 0.0754(12) Uani 1 1 d . . . . .
H10 H 0.336710 0.346305 0.761583 0.090 Uiso 1 1 calc R U . . .
C11 C 0.0918(7) 0.3603(2) 0.6923(3) 0.0754(12) Uani 1 1 d . . . . .
H11 H 0.023619 0.387058 0.733901 0.090 Uiso 1 1 calc R U . . .
C12 C 0.0052(5) 0.3448(2) 0.6136(3) 0.0666(11) Uani 1 1 d . . . . .
H12 H -0.122250 0.360759 0.602063 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1080(5) 0.3057(2) 0.5518(2) 0.0576(10) Uani 1 1 d . . . . .
H13 H 0.049029 0.296568 0.498590 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6585(5) 0.3920(2) 0.3594(2) 0.0570(10) Uani 1 1 d . . . . .
C15 C 0.4460(5) 0.3991(2) 0.3254(2) 0.0537(9) Uani 1 1 d . . . . .
C16 C 0.7178(6) 0.4575(2) 0.4233(2) 0.0814(12) Uani 1 1 d . . . . .
H16A H 0.624107 0.460277 0.466847 0.122 Uiso 1 1 calc R U . . .
H16B H 0.724345 0.509337 0.395029 0.122 Uiso 1 1 calc R U . . .
H16C H 0.842484 0.444385 0.448642 0.122 Uiso 1 1 calc R U . . .
C17 C 0.8088(6) 0.3845(3) 0.2917(2) 0.0921(14) Uani 1 1 d . . . . .
H17A H 0.934650 0.377207 0.318564 0.138 Uiso 1 1 calc R U . . .
H17B H 0.808193 0.433204 0.257750 0.138 Uiso 1 1 calc R U . . .
H17C H 0.778628 0.338258 0.256065 0.138 Uiso 1 1 calc R U . . .
C18 C 0.3668(5) 0.4855(2) 0.3202(2) 0.0728(11) Uani 1 1 d . . . . .
H18A H 0.234986 0.484191 0.298676 0.109 Uiso 1 1 calc R U . . .
H18B H 0.443408 0.517381 0.282776 0.109 Uiso 1 1 calc R U . . .
H18C H 0.371782 0.509666 0.375868 0.109 Uiso 1 1 calc R U . . .
C19 C 0.4041(6) 0.3552(2) 0.2421(2) 0.0879(13) Uani 1 1 d . . . . .
H19A H 0.452378 0.300325 0.246073 0.132 Uiso 1 1 calc R U . . .
H19B H 0.466593 0.383404 0.197114 0.132 Uiso 1 1 calc R U . . .
H19C H 0.266864 0.354139 0.230239 0.132 Uiso 1 1 calc R U . . .
B1 B 0.4690(6) 0.3037(2) 0.4301(3) 0.0519(10) 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'
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 O2 C14 106.9(3) . . ?
B1 O3 C15 107.0(3) . . ?
O1 C1 C2 134.8(4) . . ?
O1 C1 C4 131.8(4) . . ?
C2 C1 C4 93.0(3) . . ?
C1 C2 H2A 114.1 . . ?
C1 C2 H2B 114.1 . . ?
C1 C2 C3 87.1(3) . . ?
H2A C2 H2B 111.3 . . ?
C3 C2 H2A 114.1 . . ?
C3 C2 H2B 114.1 . . ?
C2 C3 C4 87.6(2) . . ?
C2 C3 B1 111.1(3) . . ?
C4 C3 B1 111.5(3) . . ?
C8 C3 C2 118.2(3) . . ?
C8 C3 C4 117.3(3) . . ?
C8 C3 B1 109.6(3) . . ?
C1 C4 C3 86.7(3) . . ?
C1 C4 C5 110.6(3) . . ?
C1 C4 C7 121.2(3) . . ?
C5 C4 C3 121.8(3) . . ?
C7 C4 C3 130.1(3) . . ?
C7 C4 C5 88.4(3) . . ?
C4 C5 H5A 114.1 . . ?
C4 C5 H5B 114.1 . . ?
H5A C5 H5B 111.3 . . ?
C6 C5 C4 87.3(2) . . ?
C6 C5 H5A 114.1 . . ?
C6 C5 H5B 114.1 . . ?
C5 C6 H6A 114.0 . . ?
C5 C6 H6B 114.0 . . ?
H6A C6 H6B 111.2 . . ?
C7 C6 C5 88.2(3) . . ?
C7 C6 H6A 114.0 . . ?
C7 C6 H6B 114.0 . . ?
C4 C7 C6 88.8(3) . . ?
C4 C7 H7A 113.8 . . ?
C4 C7 H7B 113.8 . . ?
C6 C7 H7A 113.8 . . ?
C6 C7 H7B 113.8 . . ?
H7A C7 H7B 111.1 . . ?
C9 C8 C3 122.6(3) . . ?
C13 C8 C3 120.0(3) . . ?
C13 C8 C9 117.3(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
O2 C14 C15 101.8(2) . . ?
O2 C14 C16 106.0(3) . . ?
O2 C14 C17 108.5(3) . . ?
C16 C14 C15 113.9(3) . . ?
C16 C14 C17 110.3(3) . . ?
C17 C14 C15 115.4(3) . . ?
O3 C15 C14 102.2(2) . . ?
O3 C15 C18 107.8(3) . . ?
O3 C15 C19 106.7(3) . . ?
C18 C15 C14 115.1(3) . . ?
C19 C15 C14 114.3(3) . . ?
C19 C15 C18 109.8(3) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 B1 O3 113.6(3) . . ?
O2 B1 C3 123.6(3) . . ?
O3 B1 C3 122.8(3) . . ?
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 C1 1.206(4) . ?
O2 C14 1.471(4) . ?
O2 B1 1.353(4) . ?
O3 C15 1.465(3) . ?
O3 B1 1.361(4) . ?
C1 C2 1.501(5) . ?
C1 C4 1.508(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.575(4) . ?
C3 C4 1.579(5) . ?
C3 C8 1.516(4) . ?
C3 B1 1.582(5) . ?
C4 C5 1.553(4) . ?
C4 C7 1.515(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.539(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.537(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.391(4) . ?
C8 C13 1.391(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.548(5) . ?
C14 C16 1.517(5) . ?
C14 C17 1.519(4) . ?
C15 C18 1.517(4) . ?
C15 C19 1.513(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 C1 C2 C3 154.4(4) . . . . ?
O1 C1 C4 C3 -154.8(4) . . . . ?
O1 C1 C4 C5 82.3(5) . . . . ?
O1 C1 C4 C7 -18.8(6) . . . . ?
O2 C14 C15 O3 28.4(3) . . . . ?
O2 C14 C15 C18 145.0(3) . . . . ?
O2 C14 C15 C19 -86.5(3) . . . . ?
C1 C2 C3 C4 17.5(2) . . . . ?
C1 C2 C3 C8 137.4(3) . . . . ?
C1 C2 C3 B1 -94.6(3) . . . . ?
C1 C4 C5 C6 -102.7(3) . . . . ?
C1 C4 C7 C6 93.0(3) . . . . ?
C2 C1 C4 C3 18.3(2) . . . . ?
C2 C1 C4 C5 -104.5(3) . . . . ?
C2 C1 C4 C7 154.3(3) . . . . ?
C2 C3 C4 C1 -17.4(2) . . . . ?
C2 C3 C4 C5 94.8(3) . . . . ?
C2 C3 C4 C7 -146.4(3) . . . . ?
C2 C3 C8 C9 25.9(5) . . . . ?
C2 C3 C8 C13 -156.8(3) . . . . ?
C2 C3 B1 O2 -8.0(5) . . . . ?
C2 C3 B1 O3 173.3(3) . . . . ?
C3 C4 C5 C6 158.1(3) . . . . ?
C3 C4 C7 C6 -152.0(3) . . . . ?
C3 C8 C9 C10 178.6(3) . . . . ?
C3 C8 C13 C12 -179.1(3) . . . . ?
C4 C1 C2 C3 -18.3(2) . . . . ?
C4 C3 C8 C9 128.8(3) . . . . ?
C4 C3 C8 C13 -53.9(4) . . . . ?
C4 C3 B1 O2 -103.9(4) . . . . ?
C4 C3 B1 O3 77.3(4) . . . . ?
C4 C5 C6 C7 -19.9(3) . . . . ?
C5 C4 C7 C6 -20.2(3) . . . . ?
C5 C6 C7 C4 20.4(3) . . . . ?
C7 C4 C5 C6 20.2(3) . . . . ?
C8 C3 C4 C1 -138.1(3) . . . . ?
C8 C3 C4 C5 -25.9(4) . . . . ?
C8 C3 C4 C7 92.8(4) . . . . ?
C8 C3 B1 O2 124.5(3) . . . . ?
C8 C3 B1 O3 -54.2(4) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C8 C13 C12 -1.6(5) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C8 1.3(5) . . . . ?
C13 C8 C9 C10 1.2(5) . . . . ?
C14 O2 B1 O3 11.5(4) . . . . ?
C14 O2 B1 C3 -167.4(3) . . . . ?
C15 O3 B1 O2 8.2(4) . . . . ?
C15 O3 B1 C3 -172.9(3) . . . . ?
C16 C14 C15 O3 -85.3(3) . . . . ?
C16 C14 C15 C18 31.3(4) . . . . ?
C16 C14 C15 C19 159.8(3) . . . . ?
C17 C14 C15 O3 145.7(3) . . . . ?
C17 C14 C15 C18 -97.7(4) . . . . ?
C17 C14 C15 C19 30.8(4) . . . . ?
B1 O2 C14 C15 -24.6(3) . . . . ?
B1 O2 C14 C16 94.7(3) . . . . ?
B1 O2 C14 C17 -146.8(3) . . . . ?
B1 O3 C15 C14 -22.9(3) . . . . ?
B1 O3 C15 C18 -144.6(3) . . . . ?
B1 O3 C15 C19 97.5(3) . . . . ?
B1 C3 C4 C1 94.3(3) . . . . ?
B1 C3 C4 C5 -153.4(3) . . . . ?
B1 C3 C4 C7 -34.7(4) . . . . ?
B1 C3 C8 C9 -102.8(4) . . . . ?
B1 C3 C8 C13 74.5(4) . . . . ?
