#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:10:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180291 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/05/7150507.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_7150507
loop_
_publ_author_name
'Mori, Akira'
'Kawakami, Hiroko'
'Kato, Nobuo'
'Wu, Shu-Ping'
'Takeshita, Hitoshi'
_publ_section_title
;
 Photochemical reactions of 2-bromotropone and 2,7-dibromotropone with
 9,10-dicyanoanthracene
;
_journal_issue                   10
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              1730
_journal_paper_doi               10.1039/b300922j
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety
; 
C30 H17 Br N2 O2, C6 H6
;
_chemical_formula_sum            'C36 H23 Br N2 O2'
_chemical_formula_weight         595.47
_chemical_name_systematic
; 
9,10-Dicyano-9-(6-bromo-5-oxocyclohepta-1,3,6-
trienyl)-10-(7-oxocyclohepta- 1,3,5-trienyl)-9,10-
dihydroanthracene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.889(2)
_cell_length_b                   28.960(5)
_cell_length_c                   9.213(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45.85
_cell_measurement_theta_min      40.27
_cell_volume                     2784.3(10)
_computing_cell_refinement       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        ' MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
; SIR92 (Altomare, Burla, Camalli, Cascarano, Giacovazzo, 
Guagliardi & Polidori, 1994) 
;
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius FR590'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5397
_diffrn_reflns_theta_max         67.95
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type
; 
empirical via \y scans (North, Phillips, & Mathews, 1968) 
;
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         .487
_refine_diff_density_min         -.725
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0693P)²+2.0895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1446
_refine_ls_wR_factor_obs         0.1275
_reflns_number_observed          3815
_reflns_number_total             5067
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            b300922j.txt
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0693P)^2^+2.0895P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0693P)^2^+2.0895P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2784.3(9)
_cod_database_code               7150507
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Br Br 0.46146(4) 0.756096(14) 0.68047(7) 0.0854(2) Uani 1 d . .
O1 O 0.2651(3) 0.70728(11) 0.7768(5) 0.1063(12) Uani 1 d . .
C1 C 0.3354(3) 0.67774(12) 0.7482(4) 0.0570(8) Uani 1 d . .
C2 C 0.4444(3) 0.69150(11) 0.6946(4) 0.0495(7) Uani 1 d . .
C3 C 0.5322(3) 0.66575(10) 0.6531(3) 0.0448(7) Uani 1 d . .
H3 H 0.5928(3) 0.68286(10) 0.6227(3) 0.054 Uiso 1 calc R .
C4 C 0.5483(3) 0.61702(10) 0.6477(3) 0.0399(6) Uani 1 d . .
C5 C 0.4734(3) 0.58438(11) 0.6842(3) 0.0484(7) Uani 1 d . .
H5 H 0.4951(3) 0.55387(11) 0.6719(3) 0.058 Uiso 1 calc R .
C6 C 0.3648(3) 0.59125(13) 0.7394(4) 0.0598(9) Uani 1 d . .
H6 H 0.3267(3) 0.56416(13) 0.7592(4) 0.072 Uiso 1 calc R .
C7 C 0.3088(3) 0.62983(13) 0.7674(4) 0.0571(8) Uani 1 d . .
H7 H 0.2400(3) 0.62487(13) 0.8064(4) 0.068 Uiso 1 calc R .
O1' O 0.9305(2) 0.58315(7) 0.4950(3) 0.0532(5) Uani 1 d . .
C1' C 0.9980(3) 0.61081(11) 0.4518(3) 0.0451(7) Uani 1 d . .
C2' C 0.9686(3) 0.66042(11) 0.4512(3) 0.0437(7) Uani 1 d . .
C3' C 1.0344(3) 0.69559(13) 0.4133(4) 0.0618(9) Uani 1 d . .
H3' H 1.0011(3) 0.72471(13) 0.4217(4) 0.074 Uiso 1 calc R .
C4' C 1.1478(4) 0.6957(2) 0.3619(5) 0.0767(11) Uani 1 d . .
H4' H 1.1772(4) 0.7248(2) 0.3446(5) 0.092 Uiso 1 calc R .
C5' C 1.2163(3) 0.6603(2) 0.3356(4) 0.0763(12) Uani 1 d . .
H5' H 1.2868(3) 0.6676(2) 0.3021(4) 0.092 Uiso 1 calc R .
C6' C 1.1944(3) 0.6135(2) 0.3528(4) 0.0723(11) Uani 1 d . .
H6' H 1.2513(3) 0.5937(2) 0.3256(4) 0.087 Uiso 1 calc R .
C7' C 1.1044(3) 0.59246(14) 0.4023(4) 0.0637(9) Uani 1 d . .
H7' H 1.1108(3) 0.56043(14) 0.4057(4) 0.076 Uiso 1 calc R .
N1" N 0.6921(3) 0.51342(10) 0.5877(4) 0.0678(8) Uani 1 d . .
N2" N 0.7945(4) 0.75778(11) 0.5058(5) 0.0861(11) Uani 1 d . .
C1" C 0.9743(3) 0.67083(12) 0.7764(4) 0.0524(8) Uani 1 d . .
H1" H 1.0301(3) 0.69098(12) 0.7484(4) 0.063 Uiso 1 calc R .
C2" C 0.9973(3) 0.65841(14) 0.9256(4) 0.0627(9) Uani 1 d . .
H2" H 1.0685(3) 0.67013(14) 0.9979(4) 0.075 Uiso 1 calc R .
C3" C 0.9154(3) 0.62864(14) 0.9689(4) 0.0605(9) Uani 1 d . .
H3" H 0.9307(3) 0.62036(14) 1.0700(4) 0.073 Uiso 1 calc R .
C4" C 0.8103(3) 0.61123(12) 0.8604(3) 0.0507(7) Uani 1 d . .
H4" H 0.7551(3) 0.59101(12) 0.8891(3) 0.061 Uiso 1 calc R .
C4a" C 0.7860(3) 0.62358(10) 0.7087(3) 0.0404(6) Uani 1 d . .
C5" C 0.6668(3) 0.60344(9) 0.5953(3) 0.0387(6) Uani 1 d . .
C5a" C 0.6457(2) 0.61945(9) 0.4300(3) 0.0385(6) Uani 1 d . .
C6" C 0.5388(3) 0.60284(11) 0.3216(3) 0.0480(7) Uani 1 d . .
H6" H 0.4822(3) 0.58330(11) 0.3505(3) 0.058 Uiso 1 calc R .
C7" C 0.5151(3) 0.61497(12) 0.1708(4) 0.0556(8) Uani 1 d . .
H7" H 0.4427(3) 0.60387(12) 0.0990(4) 0.067 Uiso 1 calc R .
C8" C 0.5994(3) 0.64355(12) 0.1279(4) 0.0551(8) Uani 1 d . .
H8" H 0.5845(3) 0.65165(12) 0.0266(4) 0.066 Uiso 1 calc R .
C9" C 0.7067(3) 0.66029(10) 0.2358(3) 0.0485(7) Uani 1 d . .
H9" H 0.7637(3) 0.67950(10) 0.2063(3) 0.058 Uiso 1 calc R .
C9a" C 0.7298(3) 0.64864(9) 0.3877(3) 0.0383(6) Uani 1 d . .
C10" C 0.8477(3) 0.66985(9) 0.5023(3) 0.0407(6) Uani 1 d . .
C10a" C 0.8682(3) 0.65356(10) 0.6662(3) 0.0414(6) Uani 1 d . .
C11" C 0.6819(3) 0.55250(11) 0.5933(3) 0.0470(7) Uani 1 d . .
C12" C 0.8203(3) 0.72009(11) 0.5028(4) 0.0548(8) Uani 1 d . .
C1B C 0.7624(4) 0.52254(13) 0.1970(5) 0.0744(11) Uani 1 d . .
H1B H 0.7395(4) 0.54361(13) 0.2610(5) 0.089 Uiso 1 calc R .
C2B C 0.6839(5) 0.51602(14) 0.0544(6) 0.0805(12) Uani 1 d . .
H2B H 0.6069(5) 0.53203(14) 0.0219(6) 0.097 Uiso 1 calc R .
C3B C 0.7186(6) 0.4859(2) -0.0409(5) 0.093(2) Uani 1 d . .
H3B H 0.6660(6) 0.4813(2) -0.1388(5) 0.111 Uiso 1 calc R .
C4B C 0.8331(6) 0.4624(2) 0.0105(6) 0.103(2) Uani 1 d . .
H4B H 0.8587(6) 0.4423(2) -0.0539(6) 0.123 Uiso 1 calc R .
C5B C 0.9084(5) 0.4685(2) 0.1544(6) 0.0926(14) Uani 1 d . .
H5B H 0.9842(5) 0.4519(2) 0.1894(6) 0.111 Uiso 1 calc R .
C6B C 0.8731(4) 0.49877(14) 0.2467(5) 0.0759(11) Uani 1 d . .
H6B H 0.9253(4) 0.50322(14) 0.3449(5) 0.091 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -.6763 1.2805 '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
O1 C1 C7 119.1(3) . . ?
O1 C1 C2 119.9(3) . . ?
C7 C1 C2 121.0(3) . . ?
C3 C2 C1 130.7(3) . . ?
C3 C2 Br 115.8(2) . . ?
C1 C2 Br 113.5(2) . . ?
C2 C3 C4 131.4(3) . . ?
C5 C4 C3 126.5(3) . . ?
C5 C4 C5" 121.0(3) . . ?
C3 C4 C5" 112.6(2) . . ?
C4 C5 C6 127.7(3) . . ?
C7 C6 C5 131.0(3) . . ?
C6 C7 C1 131.7(3) . . ?
O1' C1' C7' 117.7(3) . . ?
O1' C1' C2' 119.3(2) . . ?
C7' C1' C2' 123.0(3) . . ?
C3' C2' C1' 127.4(3) . . ?
C3' C2' C10" 120.5(3) . . ?
C1' C2' C10" 112.0(2) . . ?
C2' C3' C4' 130.9(4) . . ?
C5' C4' C3' 129.4(4) . . ?
C4' C5' C6' 127.3(3) . . ?
C7' C6' C5' 130.3(4) . . ?
C6' C7' C1' 131.5(4) . . ?
C2" C1" C10a" 120.7(3) . . ?
C1" C2" C3" 120.3(3) . . ?
C2" C3" C4" 119.3(3) . . ?
C3" C4" C4a" 120.8(3) . . ?
C10a" C4a" C4" 119.6(3) . . ?
C10a" C4a" C5" 122.5(2) . . ?
C4" C4a" C5" 117.9(3) . . ?
C11" C5" C4a" 108.2(2) . . ?
C11" C5" C5a" 105.8(2) . . ?
C4a" C5" C5a" 114.7(2) . . ?
C11" C5" C4 111.1(2) . . ?
C4a" C5" C4 108.0(2) . . ?
C5a" C5" C4 109.1(2) . . ?
C9a" C5a" C6" 119.8(3) . . ?
C9a" C5a" C5" 122.5(2) . . ?
C6" C5a" C5" 117.7(2) . . ?
C7" C6" C5a" 120.8(3) . . ?
C8" C7" C6" 119.6(3) . . ?
C7" C8" C9" 119.9(3) . . ?
C8" C9" C9a" 120.7(3) . . ?
C5a" C9a" C9" 119.2(3) . . ?
C5a" C9a" C10" 122.8(2) . . ?
C9" C9a" C10" 118.0(2) . . ?
C12" C10" C10a" 105.7(2) . . ?
C12" C10" C9a" 105.3(2) . . ?
C10a" C10" C9a" 114.2(2) . . ?
C12" C10" C2' 111.3(2) . . ?
C10a" C10" C2' 110.4(2) . . ?
C9a" C10" C2' 109.7(2) . . ?
C4a" C10a" C1" 119.2(3) . . ?
C4a" C10a" C10" 123.2(2) . . ?
C1" C10a" C10" 117.6(3) . . ?
N1" C11" C5" 178.2(3) . . ?
N2" C12" C10" 176.6(4) . . ?
C6B C1B C2B 120.7(4) . . ?
C1B C2B C3B 119.8(4) . . ?
C2B C3B C4B 119.0(4) . . ?
C5B C4B C3B 120.3(4) . . ?
C6B C5B C4B 119.9(5) . . ?
C1B C6B C5B 120.3(4) . . ?
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
Br C2 1.888(3) . ?
O1 C1 1.226(4) . ?
C1 C7 1.438(5) . ?
C1 C2 1.465(4) . ?
C2 C3 1.351(4) . ?
C3 C4 1.425(4) . ?
C4 C5 1.353(4) . ?
C4 C5" 1.552(4) . ?
C5 C6 1.428(4) . ?
C6 C7 1.333(5) . ?
O1' C1' 1.228(4) . ?
C1' C7' 1.461(4) . ?
C1' C2' 1.471(4) . ?
C2' C3' 1.347(4) . ?
C2' C10" 1.544(4) . ?
C3' C4' 1.444(5) . ?
C4' C5' 1.331(6) . ?
C5' C6' 1.393(6) . ?
C6' C7' 1.340(5) . ?
N1" C11" 1.140(4) . ?
N2" C12" 1.130(4) . ?
C1" C2" 1.374(5) . ?
C1" C10a" 1.395(4) . ?
C2" C3" 1.379(5) . ?
C3" C4" 1.382(5) . ?
C4" C4a" 1.393(4) . ?
C4a" C10a" 1.381(4) . ?
C4a" C5" 1.530(4) . ?
C5" C11" 1.485(4) . ?
C5" C5a" 1.545(4) . ?
C5a" C9a" 1.382(4) . ?
C5a" C6" 1.386(4) . ?
C6" C7" 1.384(4) . ?
C7" C8" 1.375(5) . ?
C8" C9" 1.388(5) . ?
C9" C9a" 1.391(4) . ?
C9a" C10" 1.538(4) . ?
C10" C12" 1.485(4) . ?
C10" C10a" 1.536(4) . ?
C1B C6B 1.349(6) . ?
C1B C2B 1.361(6) . ?
C2B C3B 1.364(7) . ?
C3B C4B 1.380(7) . ?
C4B C5B 1.357(7) . ?
C5B C6B 1.351(6) . ?
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 -178.3(4) . . . . ?
C7 C1 C2 C3 1.4(6) . . . . ?
O1 C1 C2 Br 1.0(5) . . . . ?
C7 C1 C2 Br -179.3(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
Br C2 C3 C4 -179.4(3) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C5" -178.6(3) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
C5" C4 C5 C6 177.4(3) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C6 C7 C1 1.9(7) . . . . ?
O1 C1 C7 C6 176.8(4) . . . . ?
C2 C1 C7 C6 -2.9(6) . . . . ?
O1' C1' C2' C3' 177.3(3) . . . . ?
C7' C1' C2' C3' -3.0(5) . . . . ?
O1' C1' C2' C10" -2.3(4) . . . . ?
C7' C1' C2' C10" 177.4(3) . . . . ?
C1' C2' C3' C4' 0.9(6) . . . . ?
C10" C2' C3' C4' -179.5(4) . . . . ?
C2' C3' C4' C5' 1.4(7) . . . . ?
C3' C4' C5' C6' -0.3(8) . . . . ?
C4' C5' C6' C7' -2.0(7) . . . . ?
C5' C6' C7' C1' 1.4(7) . . . . ?
O1' C1' C7' C6' -178.5(4) . . . . ?
C2' C1' C7' C6' 1.7(6) . . . . ?
C10a" C1" C2" C3" -0.1(5) . . . . ?
C1" C2" C3" C4" 0.4(5) . . . . ?
C2" C3" C4" C4a" -0.3(5) . . . . ?
C3" C4" C4a" C10a" 0.1(4) . . . . ?
C3" C4" C4a" C5" -179.2(3) . . . . ?
C10a" C4a" C5" C11" 117.6(3) . . . . ?
C4" C4a" C5" C11" -63.2(3) . . . . ?
C10a" C4a" C5" C5a" -0.2(4) . . . . ?
C4" C4a" C5" C5a" 179.1(2) . . . . ?
C10a" C4a" C5" C4 -122.1(3) . . . . ?
C4" C4a" C5" C4 57.2(3) . . . . ?
C5 C4 C5" C11" -0.2(4) . . . . ?
C3 C4 C5" C11" 179.1(3) . . . . ?
C5 C4 C5" C4a" -118.7(3) . . . . ?
C3 C4 C5" C4a" 60.6(3) . . . . ?
C5 C4 C5" C5a" 116.0(3) . . . . ?
C3 C4 C5" C5a" -64.7(3) . . . . ?
C11" C5" C5a" C9a" -117.4(3) . . . . ?
C4a" C5" C5a" C9a" 1.7(4) . . . . ?
C4 C5" C5a" C9a" 123.0(3) . . . . ?
C11" C5" C5a" C6" 61.5(3) . . . . ?
C4a" C5" C5a" C6" -179.4(2) . . . . ?
C4 C5" C5a" C6" -58.1(3) . . . . ?
C9a" C5a" C6" C7" 0.3(4) . . . . ?
C5" C5a" C6" C7" -178.7(3) . . . . ?
C5a" C6" C7" C8" 0.6(5) . . . . ?
C6" C7" C8" C9" -0.5(5) . . . . ?
C7" C8" C9" C9a" -0.3(5) . . . . ?
C6" C5a" C9a" C9" -1.1(4) . . . . ?
C5" C5a" C9a" C9" 177.8(2) . . . . ?
C6" C5a" C9a" C10" 177.7(2) . . . . ?
C5" C5a" C9a" C10" -3.4(4) . . . . ?
C8" C9" C9a" C5a" 1.1(4) . . . . ?
C8" C9" C9a" C10" -177.7(3) . . . . ?
C5a" C9a" C10" C12" -112.1(3) . . . . ?
C9" C9a" C10" C12" 66.6(3) . . . . ?
C5a" C9a" C10" C10a" 3.4(4) . . . . ?
C9" C9a" C10" C10a" -177.8(2) . . . . ?
C5a" C9a" C10" C2' 128.0(3) . . . . ?
C9" C9a" C10" C2' -53.3(3) . . . . ?
C3' C2' C10" C12" -0.3(4) . . . . ?
C1' C2' C10" C12" 179.3(3) . . . . ?
C3' C2' C10" C10a" -117.4(3) . . . . ?
C1' C2' C10" C10a" 62.3(3) . . . . ?
C3' C2' C10" C9a" 115.9(3) . . . . ?
C1' C2' C10" C9a" -64.5(3) . . . . ?
C4" C4a" C10a" C1" 0.2(4) . . . . ?
C5" C4a" C10a" C1" 179.4(3) . . . . ?
C4" C4a" C10a" C10" -178.8(3) . . . . ?
C5" C4a" C10a" C10" 0.5(4) . . . . ?
C2" C1" C10a" C4a" -0.2(4) . . . . ?
C2" C1" C10a" C10" 178.8(3) . . . . ?
C12" C10" C10a" C4a" 113.4(3) . . . . ?
C9a" C10" C10a" C4a" -1.9(4) . . . . ?
C2' C10" C10a" C4a" -126.1(3) . . . . ?
C12" C10" C10a" C1" -65.6(3) . . . . ?
C9a" C10" C10a" C1" 179.1(2) . . . . ?
C2' C10" C10a" C1" 54.9(3) . . . . ?
C6B C1B C2B C3B -1.5(7) . . . . ?
C1B C2B C3B C4B 0.4(7) . . . . ?
C2B C3B C4B C5B 1.3(8) . . . . ?
C3B C4B C5B C6B -1.9(8) . . . . ?
C2B C1B C6B C5B 0.9(7) . . . . ?
C4B C5B C6B C1B 0.8(8) . . . . ?
