#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:50:22 +0300 (Tue, 05 May 2020) $
#$Revision: 251727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/74/7157413.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_7157413
loop_
_publ_author_name
'Martínez-Aguirre, Mayte A'
'Flores-Alamo, Marcos'
'Medrano, Felipe'
'Yatsimirsky, Anatoly K.'
_publ_section_title
;
 Examination of pinanediol-boronic acid ester formation in aqueous media:
 relevance to the relative stability of trigonal and tetrahedral boronate
 esters.
;
_journal_issue                   14
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2716
_journal_page_last               2726
_journal_paper_doi               10.1039/d0ob00201a
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C18 H25 B O3'
_chemical_formula_sum            'C18 H25 B O3'
_chemical_formula_weight         300.19
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-09-06T12:46:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-03-08 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2351(5)
_cell_length_b                   12.5482(9)
_cell_length_c                   20.8610(15)
_cell_measurement_reflns_used    1243
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.641
_cell_measurement_theta_min      4.153
_cell_volume                     1632.1(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;
_computing_structure_refinement
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_structure_solution
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0027004
_diffrn_orient_matrix_UB_12      0.0444454
_diffrn_orient_matrix_UB_13      0.0210696
_diffrn_orient_matrix_UB_21      0.0056922
_diffrn_orient_matrix_UB_22      -0.0350732
_diffrn_orient_matrix_UB_23      0.0265425
_diffrn_orient_matrix_UB_31      0.1135956
_diffrn_orient_matrix_UB_32      0.0006937
_diffrn_orient_matrix_UB_33      -0.001908
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_unetI/netI     0.067
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5496
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.978
_diffrn_reflns_theta_min         3.391
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                2790
_reflns_number_total             3498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00201a2.cif
_cod_data_source_block           memfbapi
_cod_depositor_comments
'Adding full bibliography for 7157412--7157413.cif.'
_cod_database_code               7157413
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.4535(5) 0.3379(2) 0.59303(15) 0.0212(7) Uani 1 1 d . . . . .
C2 C 0.3327(5) 0.3472(2) 0.53768(14) 0.0200(7) Uani 1 1 d . . . . .
H2 H 0.202906 0.308143 0.533562 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4000(5) 0.4138(2) 0.48765(13) 0.0192(6) Uani 1 1 d . . . . .
C4 C 0.5933(5) 0.4699(2) 0.49285(13) 0.0190(6) Uani 1 1 d . . . . .
C5 C 0.7142(5) 0.4560(2) 0.54890(14) 0.0216(7) Uani 1 1 d . . . . .
H5 H 0.847329 0.492281 0.552752 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6471(5) 0.3917(2) 0.59875(14) 0.0238(7) Uani 1 1 d . . . . .
H6 H 0.731936 0.384399 0.636312 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9043(5) 0.6845(2) 0.40741(13) 0.0191(6) Uani 1 1 d . . . . .
H7 H 1.054804 0.672634 0.392456 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7473(5) 0.6515(2) 0.35249(14) 0.0186(6) Uani 1 1 d . . . . .
C9 C 0.6123(5) 0.7447(2) 0.32974(14) 0.0199(6) Uani 1 1 d . . . . .
H9 H 0.510282 0.728006 0.29414 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7469(5) 0.8497(2) 0.32049(14) 0.0188(6) Uani 1 1 d . . . . .
C11 C 0.7188(5) 0.8647(2) 0.39410(14) 0.0196(7) Uani 1 1 d . . . . .
H11 H 0.700385 0.940093 0.408624 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8833(5) 0.8006(2) 0.43115(14) 0.0210(7) Uani 1 1 d . . . . .
H12A H 0.842666 0.79993 0.477027 0.025 Uiso 1 1 calc R U . . .
H12B H 1.024564 0.836039 0.427535 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5102(5) 0.7996(2) 0.38888(15) 0.0220(7) Uani 1 1 d . . . . .
H13A H 0.38152 0.842788 0.378958 0.026 Uiso 1 1 calc R U . . .
H13B H 0.484142 0.751229 0.425536 0.026 Uiso 1 1 calc R U . . .
C14 C 0.9735(5) 0.8470(3) 0.29384(15) 0.0259(7) Uani 1 1 d . . . . .
H14A H 1.057086 0.7927 0.316542 0.039 Uiso 1 1 calc R U . . .
H14B H 1.040999 0.916881 0.299739 0.039 Uiso 1 1 calc R U . . .
H14C H 0.968753 0.82975 0.248048 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6195(6) 0.9336(3) 0.28312(15) 0.0311(8) Uani 1 1 d . . . . .
H15A H 0.688887 1.003268 0.287771 0.047 Uiso 1 1 calc R U . . .
H15B H 0.472987 0.937371 0.300008 0.047 Uiso 1 1 calc R U . . .
H15C H 0.615011 0.913911 0.237686 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8568(6) 0.5916(2) 0.29831(14) 0.0305(8) Uani 1 1 d . . . . .
H16A H 0.748057 0.562188 0.269389 0.046 Uiso 1 1 calc R U . . .
H16B H 0.943226 0.533484 0.316124 0.046 Uiso 1 1 calc R U . . .
H16C H 0.94985 0.640543 0.274482 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2567(5) 0.4222(3) 0.42958(14) 0.0250(7) Uani 1 1 d . . . . .
H17A H 0.344517 0.420451 0.390633 0.037 Uiso 1 1 calc R U . . .
H17B H 0.17659 0.489305 0.431259 0.037 Uiso 1 1 calc R U . . .
H17C H 0.155988 0.36223 0.429148 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1987(5) 0.2225(3) 0.64310(16) 0.0333(9) Uani 1 1 d . . . . .
H18A H 0.17676 0.183716 0.68333 0.05 Uiso 1 1 calc R U . . .
H18B H 0.200803 0.172014 0.607278 0.05 Uiso 1 1 calc R U . . .
H18C H 0.081528 0.273602 0.636945 0.05 Uiso 1 1 calc R U . . .
B1 B 0.6825(5) 0.5518(3) 0.44355(16) 0.0192(7) Uani 1 1 d . . . . .
O1 O 0.3972(4) 0.27807(17) 0.64561(10) 0.0278(5) Uani 1 1 d . . . . .
O2 O 0.8595(3) 0.61122(15) 0.45910(9) 0.0220(5) Uani 1 1 d . . . . .
O3 O 0.6047(3) 0.57377(15) 0.38365(9) 0.0231(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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 -27 0.12
0 -7 27 0.12
9 0 0 0.2295
-9 0 0 0.2295
0 -16 -12 0.0754
0 16 12 0.0754
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
O1 C1 C2 125.0(3) . . ?
O1 C1 C6 114.8(3) . . ?
C2 C1 C6 120.2(3) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 C17 122.5(3) . . ?
C2 C3 C17 117.5(3) . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 B1 126.0(3) . . ?
C5 C4 B1 116.2(3) . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O2 C7 C12 110.2(2) . . ?
O2 C7 C8 105.0(2) . . ?
C12 C7 C8 115.6(2) . . ?
O2 C7 H7 108.7 . . ?
C12 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
O3 C8 C9 108.3(2) . . ?
O3 C8 C16 105.8(2) . . ?
C9 C8 C16 113.5(2) . . ?
O3 C8 C7 103.3(2) . . ?
C9 C8 C7 111.9(2) . . ?
C16 C8 C7 113.2(3) . . ?
C8 C9 C13 108.8(2) . . ?
C8 C9 C10 112.8(2) . . ?
C13 C9 C10 86.8(2) . . ?
C8 C9 H9 115.1 . . ?
C13 C9 H9 115.1 . . ?
C10 C9 H9 115.1 . . ?
C14 C10 C15 108.2(2) . . ?
C14 C10 C11 117.9(2) . . ?
C15 C10 C11 111.1(3) . . ?
C14 C10 C9 121.5(3) . . ?
C15 C10 C9 111.2(3) . . ?
C11 C10 C9 85.4(2) . . ?
C12 C11 C13 109.0(2) . . ?
C12 C11 C10 111.3(2) . . ?
C13 C11 C10 87.8(2) . . ?
C12 C11 H11 115.2 . . ?
C13 C11 H11 115.2 . . ?
C10 C11 H11 115.2 . . ?
C11 C12 C7 113.3(2) . . ?
C11 C12 H12A 108.9 . . ?
C7 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C7 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C11 C13 C9 86.9(2) . . ?
C11 C13 H13A 114.2 . . ?
C9 C13 H13A 114.2 . . ?
C11 C13 H13B 114.2 . . ?
C9 C13 H13B 114.2 . . ?
H13A C13 H13B 111.3 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 B1 O2 113.1(3) . . ?
O3 B1 C4 127.6(3) . . ?
O2 B1 C4 119.4(3) . . ?
C1 O1 C18 117.4(2) . . ?
B1 O2 C7 109.0(2) . . ?
B1 O3 C8 108.8(2) . . ?
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 O1 1.374(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.401(4) . ?
C2 H2 0.95 . ?
C3 C4 1.400(4) . ?
C3 C17 1.509(4) . ?
C4 C5 1.402(4) . ?
C4 B1 1.557(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 O2 1.444(3) . ?
C7 C12 1.544(4) . ?
C7 C8 1.563(4) . ?
C7 H7 1 . ?
C8 O3 1.472(3) . ?
C8 C9 1.517(4) . ?
C8 C16 1.519(4) . ?
C9 C13 1.550(4) . ?
C9 C10 1.574(4) . ?
C9 H9 1 . ?
C10 C14 1.519(4) . ?
C10 C15 1.532(4) . ?
C10 C11 1.557(4) . ?
C11 C12 1.515(4) . ?
C11 C13 1.540(4) . ?
C11 H11 1 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 O1 1.422(4) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
B1 O3 1.368(4) . ?
B1 O2 1.371(4) . ?
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 177.4(3) . . . . ?
C6 C1 C2 C3 -2.2(4) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C2 C3 C17 -178.3(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C17 C3 C4 C5 -179.9(3) . . . . ?
C2 C3 C4 B1 -176.0(3) . . . . ?
C17 C3 C4 B1 3.7(4) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
B1 C4 C5 C6 175.4(3) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
O1 C1 C6 C5 -178.4(3) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
O2 C7 C8 O3 9.2(3) . . . . ?
C12 C7 C8 O3 -112.3(3) . . . . ?
O2 C7 C8 C9 125.5(2) . . . . ?
C12 C7 C8 C9 4.0(4) . . . . ?
O2 C7 C8 C16 -104.7(3) . . . . ?
C12 C7 C8 C16 133.7(3) . . . . ?
O3 C8 C9 C13 63.2(3) . . . . ?
C16 C8 C9 C13 -179.7(2) . . . . ?
C7 C8 C9 C13 -50.0(3) . . . . ?
O3 C8 C9 C10 157.7(2) . . . . ?
C16 C8 C9 C10 -85.2(3) . . . . ?
C7 C8 C9 C10 44.5(3) . . . . ?
C8 C9 C10 C14 37.7(4) . . . . ?
C13 C9 C10 C14 146.8(3) . . . . ?
C8 C9 C10 C15 166.7(2) . . . . ?
C13 C9 C10 C15 -84.2(3) . . . . ?
C8 C9 C10 C11 -82.4(3) . . . . ?
C13 C9 C10 C11 26.7(2) . . . . ?
C14 C10 C11 C12 -40.7(3) . . . . ?
C15 C10 C11 C12 -166.3(3) . . . . ?
C9 C10 C11 C12 82.7(3) . . . . ?
C14 C10 C11 C13 -150.2(3) . . . . ?
C15 C10 C11 C13 84.1(3) . . . . ?
C9 C10 C11 C13 -26.8(2) . . . . ?
C13 C11 C12 C7 48.1(3) . . . . ?
C10 C11 C12 C7 -47.1(3) . . . . ?
O2 C7 C12 C11 -121.6(3) . . . . ?
C8 C7 C12 C11 -2.9(4) . . . . ?
C12 C11 C13 C9 -84.5(3) . . . . ?
C10 C11 C13 C9 27.2(2) . . . . ?
C8 C9 C13 C11 86.1(3) . . . . ?
C10 C9 C13 C11 -26.9(2) . . . . ?
C3 C4 B1 O3 -8.9(5) . . . . ?
C5 C4 B1 O3 174.6(3) . . . . ?
C3 C4 B1 O2 171.2(3) . . . . ?
C5 C4 B1 O2 -5.3(4) . . . . ?
C2 C1 O1 C18 -0.7(4) . . . . ?
C6 C1 O1 C18 178.9(3) . . . . ?
O3 B1 O2 C7 2.9(3) . . . . ?
C4 B1 O2 C7 -177.2(3) . . . . ?
C12 C7 O2 B1 117.4(3) . . . . ?
C8 C7 O2 B1 -7.6(3) . . . . ?
O2 B1 O3 C8 3.5(3) . . . . ?
C4 B1 O3 C8 -176.4(3) . . . . ?
C9 C8 O3 B1 -126.6(2) . . . . ?
C16 C8 O3 B1 111.4(3) . . . . ?
C7 C8 O3 B1 -7.8(3) . . . . ?
