#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/34/2203498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203498
loop_
_publ_author_name
'Barkhuizen, David A.'
'Howie, R. Alan'
'Maguire, Glenn E.M.'
'Rademeyer, Melanie'
_publ_section_title
;N-(10-Bromoanthracen-9-ylmethyl)-N-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzyl]methylamine
 at 240K
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o571
_journal_page_last               o573
_journal_paper_doi               10.1107/S1600536804005410
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C28 H29 B Br N O2'
_chemical_formula_moiety         'C28 H29 B Br N O2'
_chemical_formula_sum            'C28 H29 B Br N O2'
_chemical_formula_weight         502.24
_chemical_name_systematic
;
N-(10-Bromoanthracen-9-ylmethyl)-N-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-
yl)benzyl]methylamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.06(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.854(7)
_cell_length_b                   14.457(9)
_cell_length_c                   26.686(11)
_cell_measurement_reflns_used    22217
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      31.89
_cell_measurement_theta_min      4.28
_cell_volume                     4883(5)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type
'Oxford Instruments Excalibur2 CCD area-detector'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            22217
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                3964
_reflns_number_total             7799
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6083.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203498
_cod_database_fobs_code          2203498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 1.00768(13) 0.11827(11) 0.47589(7) 0.0263(4) Uani d . 1 C
C2 0.98551(15) 0.17985(13) 0.51471(7) 0.0357(5) Uani d . 1 C
H2 0.9147 0.1937 0.5163 0.043 Uiso calc R 1 H
C3 1.06275(16) 0.21884(14) 0.54909(8) 0.0410(5) Uani d . 1 C
H3 1.0451 0.2588 0.5741 0.049 Uiso calc R 1 H
C4 1.16931(16) 0.19984(14) 0.54764(8) 0.0406(5) Uani d . 1 C
H4 1.2225 0.2268 0.5719 0.049 Uiso calc R 1 H
C5 1.19588(14) 0.14315(12) 0.51166(7) 0.0335(4) Uani d . 1 C
H5 1.2676 0.1314 0.5112 0.040 Uiso calc R 1 H
C6 1.11789(13) 0.10103(12) 0.47450(7) 0.0275(4) Uani d . 1 C
C7 1.14230(14) 0.04195(12) 0.43666(7) 0.0300(4) Uani d . 1 C
C8 1.06619(14) -0.00107(12) 0.40060(7) 0.0298(4) Uani d . 1 C
C9 1.09059(16) -0.06173(13) 0.36229(7) 0.0390(5) Uani d . 1 C
H9 1.1617 -0.0740 0.3606 0.047 Uiso calc R 1 H
C10 1.01365(18) -0.10229(14) 0.32809(8) 0.0481(6) Uani d . 1 C
H10 1.0317 -0.1420 0.3031 0.058 Uiso calc R 1 H
C11 0.90665(17) -0.08475(14) 0.33011(8) 0.0459(5) Uani d . 1 C
H11 0.8536 -0.1126 0.3061 0.055 Uiso calc R 1 H
C12 0.87942(15) -0.02842(12) 0.36609(7) 0.0361(5) Uani d . 1 C
H12 0.8075 -0.0185 0.3669 0.043 Uiso calc R 1 H
C13 0.95661(13) 0.01626(12) 0.40287(7) 0.0276(4) Uani d . 1 C
C14 0.92829(13) 0.07521(12) 0.44044(7) 0.0269(4) Uani d . 1 C
C15 0.81203(13) 0.08650(12) 0.44265(7) 0.0296(4) Uani d . 1 C
H15A 0.7797 0.0251 0.4423 0.035 Uiso calc R 1 H
H15B 0.8052 0.1163 0.4749 0.035 Uiso calc R 1 H
N1 0.75375(11) 0.14110(10) 0.40070(6) 0.0287(3) Uani d . 1 N
C16 0.78962(16) 0.23665(13) 0.40270(9) 0.0469(5) Uani d . 1 C
H16A 0.7725 0.2663 0.4328 0.070 Uiso calc R 1 H
H16B 0.7548 0.2692 0.3726 0.070 Uiso calc R 1 H
H16C 0.8655 0.2382 0.4040 0.070 Uiso calc R 1 H
C17 0.64047(13) 0.13793(13) 0.40230(7) 0.0362(5) Uani d . 1 C
H17A 0.6037 0.1839 0.3786 0.043 Uiso calc R 1 H
H17B 0.6292 0.1542 0.4366 0.043 Uiso calc R 1 H
C18 0.59414(13) 0.04339(14) 0.38841(7) 0.0357(5) Uani d . 1 C
C19 0.55765(15) -0.00943(15) 0.42532(8) 0.0448(5) Uani d . 1 C
H19 0.5571 0.0161 0.4577 0.054 Uiso calc R 1 H
C20 0.52202(16) -0.09926(17) 0.41514(10) 0.0568(6) Uani d . 1 C
H20 0.4977 -0.1342 0.4405 0.068 Uiso calc R 1 H
C21 0.52252(17) -0.13653(17) 0.36825(10) 0.0586(6) Uani d . 1 C
H21 0.4991 -0.1976 0.3613 0.070 Uiso calc R 1 H
C22 0.55737(16) -0.08461(16) 0.33091(9) 0.0496(6) Uani d . 1 C
H22 0.5569 -0.1111 0.2987 0.060 Uiso calc R 1 H
C23 0.59334(14) 0.00611(13) 0.33980(8) 0.0365(5) Uani d . 1 C
B1 0.63288(17) 0.05875(18) 0.29493(9) 0.0407(6) Uani d . 1 B
O1 0.61759(11) 0.15084(10) 0.28833(5) 0.0502(4) Uani d . 1 O
C24 0.65182(19) 0.19649(17) 0.24618(9) 0.0573(6) Uani d . 1 C
H24A 0.6718 0.2603 0.2559 0.069 Uiso calc R 1 H
H24B 0.5929 0.1987 0.2174 0.069 Uiso calc R 1 H
C25 0.74475(17) 0.14806(15) 0.22963(8) 0.0474(5) Uani d . 1 C
C26 0.84277(18) 0.15812(18) 0.27099(10) 0.0655(7) Uani d . 1 C
H26A 0.8282 0.1327 0.3027 0.098 Uiso calc R 1 H
H26B 0.8608 0.2231 0.2757 0.098 Uiso calc R 1 H
H26C 0.9014 0.1250 0.2608 0.098 Uiso calc R 1 H
C27 0.7649(2) 0.19040(18) 0.17960(9) 0.0727(8) Uani d . 1 C
H27A 0.8238 0.1589 0.1687 0.109 Uiso calc R 1 H
H27B 0.7815 0.2555 0.1847 0.109 Uiso calc R 1 H
H27C 0.7022 0.1836 0.1537 0.109 Uiso calc R 1 H
C28 0.7151(2) 0.04756(17) 0.22043(9) 0.0603(7) Uani d . 1 C
H28A 0.6594 0.0429 0.1904 0.072 Uiso calc R 1 H
H28B 0.7767 0.0134 0.2133 0.072 Uiso calc R 1 H
O2 0.67864(12) 0.00534(10) 0.26306(5) 0.0508(4) Uani d . 1 O
Br1 1.287387(16) 0.017499(16) 0.434454(9) 0.04864(9) Uani d . 1 Br
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'
Br Br -0.2901 2.4595 '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_publ_flag
C14 C1 C2 123.22(16) ?
C14 C1 C6 120.31(16) ?
C2 C1 C6 116.47(16) ?
C3 C2 C1 122.34(18) ?
C3 C2 H2 118.8 ?
C1 C2 H2 118.8 ?
C2 C3 C4 120.27(19) ?
C2 C3 H3 119.9 ?
C4 C3 H3 119.9 ?
C5 C4 C3 120.49(18) ?
C5 C4 H4 119.8 ?
C3 C4 H4 119.8 ?
C4 C5 C6 121.45(17) ?
C4 C5 H5 119.3 ?
C6 C5 H5 119.3 ?
C7 C6 C5 123.12(16) ?
C7 C6 C1 117.90(16) ?
C5 C6 C1 118.97(16) ?
C8 C7 C6 123.51(16) ?
C8 C7 Br1 117.90(13) ?
C6 C7 Br1 118.59(14) ?
C7 C8 C9 123.71(17) ?
C7 C8 C13 117.82(16) ?
C9 C8 C13 118.46(17) ?
C10 C9 C8 121.57(19) ?
C10 C9 H9 119.2 ?
C8 C9 H9 119.2 ?
C9 C10 C11 119.89(19) ?
C9 C10 H10 120.1 ?
C11 C10 H10 120.1 ?
C12 C11 C10 120.77(19) ?
C12 C11 H11 119.6 ?
C10 C11 H11 119.6 ?
C11 C12 C13 121.86(18) ?
C11 C12 H12 119.1 ?
C13 C12 H12 119.1 ?
C14 C13 C12 121.93(16) ?
C14 C13 C8 120.64(16) ?
C12 C13 C8 117.43(16) ?
C1 C14 C13 119.82(15) ?
C1 C14 C15 122.00(15) ?
C13 C14 C15 118.12(16) ?
N1 C15 C14 113.88(14) ?
N1 C15 H15A 108.8 ?
C14 C15 H15A 108.8 ?
N1 C15 H15B 108.8 ?
C14 C15 H15B 108.8 ?
H15A C15 H15B 107.7 ?
C16 N1 C15 111.55(15) y
C16 N1 C17 109.82(14) y
C15 N1 C17 109.82(14) y
N1 C16 H16A 109.5 ?
N1 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
N1 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
N1 C17 C18 111.86(14) ?
N1 C17 H17A 109.2 ?
C18 C17 H17A 109.2 ?
N1 C17 H17B 109.2 ?
C18 C17 H17B 109.2 ?
H17A C17 H17B 107.9 ?
C19 C18 C23 119.66(19) ?
C19 C18 C17 119.34(18) ?
C23 C18 C17 120.88(17) ?
C20 C19 C18 121.0(2) ?
C20 C19 H19 119.5 ?
C18 C19 H19 119.5 ?
C21 C20 C19 119.7(2) ?
C21 C20 H20 120.2 ?
C19 C20 H20 120.2 ?
C20 C21 C22 120.1(2) ?
C20 C21 H21 120.0 ?
C22 C21 H21 120.0 ?
C21 C22 C23 121.8(2) ?
C21 C22 H22 119.1 ?
C23 C22 H22 119.1 ?
C22 C23 C18 117.81(18) ?
C22 C23 B1 117.73(19) ?
C18 C23 B1 124.45(18) ?
O1 B1 C23 121.02(19) y
O2 B1 C23 115.7(2) y
O1 B1 O2 123.2(2) y
B1 O1 C24 119.76(17) y
O1 C24 C25 112.36(17) y
O1 C24 H24A 109.1 ?
C25 C24 H24A 109.1 ?
O1 C24 H24B 109.1 ?
C25 C24 H24B 109.1 ?
H24A C24 H24B 107.9 ?
C28 C25 C24 107.60(19) y
C28 C25 C26 111.17(19) ?
C24 C25 C26 109.73(19) ?
C28 C25 C27 108.59(19) ?
C24 C25 C27 109.36(19) ?
C26 C25 C27 110.3(2) ?
C25 C26 H26A 109.5 ?
C25 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C25 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C25 C27 H27A 109.5 ?
C25 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C25 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
O2 C28 C25 112.76(18) y
O2 C28 H28A 109.0 ?
C25 C28 H28A 109.0 ?
O2 C28 H28B 109.0 ?
C25 C28 H28B 109.0 ?
H28A C28 H28B 107.8 ?
B1 O2 C28 119.39(18) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C14 1.410(2) ?
C1 C2 1.432(3) ?
C1 C6 1.445(2) ?
C2 C3 1.352(3) ?
C2 H2 0.9400 ?
C3 C4 1.404(3) ?
C3 H3 0.9400 ?
C4 C5 1.351(3) ?
C4 H4 0.9400 ?
C5 C6 1.418(2) ?
C5 H5 0.9400 ?
C6 C7 1.400(2) ?
C7 C8 1.393(3) ?
C7 Br1 1.909(2) y
C8 C9 1.423(3) ?
C8 C13 1.442(3) ?
C9 C10 1.356(3) ?
C9 H9 0.9400 ?
C10 C11 1.409(3) ?
C10 H10 0.9400 ?
C11 C12 1.351(3) ?
C11 H11 0.9400 ?
C12 C13 1.423(3) ?
C12 H12 0.9400 ?
C13 C14 1.411(2) ?
C14 C15 1.515(2) ?
C15 N1 1.465(2) y
C15 H15A 0.9800 ?
C15 H15B 0.9800 ?
N1 C16 1.454(2) y
N1 C17 1.465(2) y
C16 H16A 0.9700 ?
C16 H16B 0.9700 ?
C16 H16C 0.9700 ?
C17 C18 1.511(3) ?
C17 H17A 0.9800 ?
C17 H17B 0.9800 ?
C18 C19 1.391(3) ?
C18 C23 1.403(3) ?
C19 C20 1.388(3) ?
C19 H19 0.9400 ?
C20 C21 1.364(3) ?
C20 H20 0.9400 ?
C21 C22 1.383(3) ?
C21 H21 0.9400 ?
C22 C23 1.397(3) ?
C22 H22 0.9400 ?
C23 B1 1.576(3) y
B1 O1 1.353(3) y
B1 O2 1.357(3) y
O1 C24 1.438(2) y
C24 C25 1.515(3) y
C24 H24A 0.9800 ?
C24 H24B 0.9800 ?
C25 C28 1.511(3) y
C25 C26 1.530(3) ?
C25 C27 1.532(3) ?
C26 H26A 0.9700 ?
C26 H26B 0.9700 ?
C26 H26C 0.9700 ?
C27 H27A 0.9700 ?
C27 H27B 0.9700 ?
C27 H27C 0.9700 ?
C28 O2 1.440(3) y
C28 H28A 0.9800 ?
C28 H28B 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_publ_flag
C14 C1 C2 C3 178.46(18) ?
C6 C1 C2 C3 -1.3(3) ?
C1 C2 C3 C4 0.2(3) ?
C2 C3 C4 C5 0.6(3) ?
C3 C4 C5 C6 -0.1(3) ?
C4 C5 C6 C7 180.00(17) ?
C4 C5 C6 C1 -1.0(3) ?
C14 C1 C6 C7 1.0(2) ?
C2 C1 C6 C7 -179.30(16) ?
C14 C1 C6 C5 -178.08(16) ?
C2 C1 C6 C5 1.7(2) ?
C5 C6 C7 C8 178.75(16) ?
C1 C6 C7 C8 -0.2(3) ?
C5 C6 C7 Br1 -0.5(2) ?
C1 C6 C7 Br1 -179.53(12) ?
C6 C7 C8 C9 -179.51(17) ?
Br1 C7 C8 C9 -0.2(2) ?
C6 C7 C8 C13 -0.3(3) ?
Br1 C7 C8 C13 178.97(12) ?
C7 C8 C9 C10 179.77(18) ?
C13 C8 C9 C10 0.6(3) ?
C8 C9 C10 C11 -0.1(3) ?
C9 C10 C11 C12 -0.6(3) ?
C10 C11 C12 C13 0.8(3) ?
C11 C12 C13 C14 179.93(18) ?
C11 C12 C13 C8 -0.3(3) ?
C7 C8 C13 C14 0.2(2) ?
C9 C8 C13 C14 179.42(16) ?
C7 C8 C13 C12 -179.62(16) ?
C9 C8 C13 C12 -0.4(2) ?
C2 C1 C14 C13 179.18(16) ?
C6 C1 C14 C13 -1.1(2) ?
C2 C1 C14 C15 -3.7(3) ?
C6 C1 C14 C15 176.01(15) ?
C12 C13 C14 C1 -179.68(16) ?
C8 C13 C14 C1 0.5(2) ?
C12 C13 C14 C15 3.1(2) ?
C8 C13 C14 C15 -176.70(15) ?
C1 C14 C15 N1 110.71(18) ?
C13 C14 C15 N1 -72.1(2) ?
C14 C15 N1 C16 -65.43(19) ?
C14 C15 N1 C17 172.57(15) ?
C16 N1 C17 C18 167.01(16) ?
C15 N1 C17 C18 -69.96(19) ?
N1 C17 C18 C19 112.94(19) ?
N1 C17 C18 C23 -63.2(2) ?
C23 C18 C19 C20 1.1(3) ?
C17 C18 C19 C20 -175.04(17) ?
C18 C19 C20 C21 -0.1(3) ?
C19 C20 C21 C22 -0.7(3) ?
C20 C21 C22 C23 0.4(3) ?
C21 C22 C23 C18 0.6(3) ?
C21 C22 C23 B1 179.1(2) ?
C19 C18 C23 C22 -1.3(3) ?
C17 C18 C23 C22 174.77(17) ?
C19 C18 C23 B1 -179.76(18) ?
C17 C18 C23 B1 -3.7(3) ?
C22 C23 B1 O1 145.6(2) ?
C18 C23 B1 O1 -36.0(3) ?
C22 C23 B1 O2 -32.0(3) ?
C18 C23 B1 O2 146.40(19) ?
O2 B1 O1 C24 -0.8(3) y
B1 O1 C24 C25 -27.9(3) y
O1 C24 C25 C28 52.9(3) y
C24 C25 C28 O2 -52.7(3) y
C25 C28 O2 B1 27.3(3) y
O1 B1 O2 C28 1.2(3) y
C23 B1 O1 C24 -178.20(18) y
C23 B1 O2 C28 178.75(18) y
O1 C24 C25 C26 -68.2(2) y
O1 C24 C25 C27 170.64(19) y
C26 C25 C28 O2 67.5(3) y
C27 C25 C28 O2 -170.9(2) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21130938
