#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/05/7150509.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_7150509
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         ' 2 (C22 H12 Br N O2), C6 H6'
_chemical_formula_sum            'C50 H30 Br2 N2 O4'
_chemical_formula_weight         882.58
_chemical_name_systematic
; 
9-(3-Bromo-2-oxocycloheptatrienyl)-9-
cyanoanthran-5-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                104.95(2)
_cell_angle_beta                 108.12(2)
_cell_angle_gamma                111.56(2)
_cell_formula_units_Z            2
_cell_length_a                   13.614(3)
_cell_length_b                   13.721(6)
_cell_length_c                   13.427(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      44
_cell_measurement_theta_min      22
_cell_volume                     2010.8(13)
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7978
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  0.9972
_exptl_absorpt_correction_T_min  0.8354
_exptl_absorpt_correction_type
' empirical via \y scans (North, Phillips, & Mathews, 1968) '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.257
_refine_diff_density_min         -.917
_refine_ls_extinction_coef       0.0043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²l³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_obs          0.0457
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+( 0.0572P)²+1.6870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1275
_refine_ls_wR_factor_obs         0.1236
_reflns_number_observed          6938
_reflns_number_total             7635
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            b300922j.txt
_cod_data_source_block           18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(
0.0572P)^2^+1.6870P] 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^)+( 0.0572P)^2^+1.6870P] 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        2010.8(11)
_cod_database_code               7150509
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Br1 Br 0.85098(4) 0.57686(3) 0.45198(3) 0.06811(15) Uani 1 d . .
O1 O 0.7524(3) 0.4354(2) 0.8694(2) 0.0848(8) Uani 1 d . .
O2 O 0.8284(2) 0.6038(2) 0.6614(2) 0.0509(5) Uani 1 d . .
N1 N 0.7704(3) 0.8866(3) 0.9555(3) 0.0836(10) Uani 1 d . .
C1 C 0.5539(3) 0.4241(3) 0.7115(3) 0.0602(8) Uani 1 d . .
H1 H 0.5448(3) 0.3583(3) 0.7238(3) 0.072 Uiso 1 calc R .
C2 C 0.4593(3) 0.4216(3) 0.6333(3) 0.0670(9) Uani 1 d . .
H2 H 0.3865(3) 0.3541(3) 0.5925(3) 0.080 Uiso 1 calc R .
C3 C 0.4715(3) 0.5197(3) 0.6147(3) 0.0610(8) Uani 1 d . .
H3 H 0.4070(3) 0.5182(3) 0.5620(3) 0.073 Uiso 1 calc R .
C4 C 0.5797(3) 0.6189(2) 0.6746(2) 0.0486(6) Uani 1 d . .
H4 H 0.5877(3) 0.6845(2) 0.6623(2) 0.058 Uiso 1 calc R .
C4A C 0.6773(2) 0.6227(2) 0.7532(2) 0.0397(5) Uani 1 d . .
C5 C 1.0115(3) 0.8221(3) 0.9530(3) 0.0635(8) Uani 1 d . .
H5 H 1.0238(3) 0.8887(3) 0.9414(3) 0.076 Uiso 1 calc R .
C6 C 1.1052(3) 0.8179(3) 1.0264(3) 0.0776(10) Uani 1 d . .
H6 H 1.1808(3) 0.8814(3) 1.0633(3) 0.093 Uiso 1 calc R .
C7 C 1.0869(3) 0.7196(4) 1.0453(3) 0.0769(10) Uani 1 d . .
H7 H 1.1503(3) 0.7172(4) 1.0952(3) 0.092 Uiso 1 calc R .
C8 C 0.9767(3) 0.6264(3) 0.9910(3) 0.0638(8) Uani 1 d . .
H8 H 0.9651(3) 0.5610(3) 1.0047(3) 0.077 Uiso 1 calc R .
C8A C 0.8805(3) 0.6276(2) 0.9151(2) 0.0481(6) Uani 1 d . .
C9 C 0.7639(3) 0.5223(2) 0.8538(3) 0.0544(7) Uani 1 d . .
C9A C 0.6638(3) 0.5241(2) 0.7730(2) 0.0458(6) Uani 1 d . .
C10 C 0.7958(2) 0.7347(2) 0.8170(2) 0.0400(5) Uani 1 d . .
C10A C 0.8984(2) 0.7265(2) 0.8963(2) 0.0455(6) Uani 1 d . .
C11 C 0.7805(3) 0.8206(2) 0.8949(3) 0.0525(7) Uani 1 d . .
C1' C 0.8298(2) 0.7783(2) 0.7309(2) 0.0394(5) Uani 1 d . .
C2' C 0.8403(2) 0.6925(2) 0.6492(2) 0.0390(5) Uani 1 d . .
C3' C 0.8614(2) 0.7095(2) 0.5533(2) 0.0459(6) Uani 1 d . .
C4' C 0.8899(3) 0.8020(3) 0.5273(3) 0.0614(8) Uani 1 d . .
H4' H 0.9006(3) 0.7915(3) 0.4609(3) 0.074 Uiso 1 calc R .
C5' C 0.9059(3) 0.9122(3) 0.5864(3) 0.0669(9) Uani 1 d . .
H5' H 0.9311(3) 0.9662(3) 0.5573(3) 0.080 Uiso 1 calc R .
C6' C 0.8892(3) 0.9484(3) 0.6788(3) 0.0638(8) Uani 1 d . .
H6' H 0.9043(3) 1.0246(3) 0.7058(3) 0.077 Uiso 1 calc R .
C7' C 0.8514(3) 0.8863(2) 0.7414(3) 0.0526(7) Uani 1 d . .
H7' H 0.8393(3) 0.9263(2) 0.7995(3) 0.063 Uiso 1 calc R .
Br21 Br 1.16044(4) 0.25392(4) 0.81576(4) 0.0859(2) Uani 1 d . .
O21 O 0.6499(3) -0.1423(2) 0.3816(3) 0.0964(9) Uani 1 d . .
O22 O 0.9373(2) 0.16214(15) 0.6183(2) 0.0494(4) Uani 1 d . .
N21 N 0.6275(2) 0.2964(2) 0.4591(3) 0.0675(7) Uani 1 d . .
C21 C 0.7481(3) -0.0121(3) 0.2752(3) 0.0708(9) Uani 1 d . .
H21 H 0.7225(3) -0.0909(3) 0.2434(3) 0.085 Uiso 1 calc R .
C22 C 0.7961(4) 0.0545(4) 0.2248(3) 0.0802(11) Uani 1 d . .
H22 H 0.8028(4) 0.0211(4) 0.1592(3) 0.096 Uiso 1 calc R .
C23 C 0.8345(3) 0.1712(3) 0.2719(3) 0.0734(10) Uani 1 d . .
H23 H 0.8666(3) 0.2167(3) 0.2377(3) 0.088 Uiso 1 calc R .
C24 C 0.8256(3) 0.2207(3) 0.3691(3) 0.0571(7) Uani 1 d . .
H24 H 0.8520(3) 0.2997(3) 0.4002(3) 0.068 Uiso 1 calc R .
C24A C 0.7778(2) 0.1549(2) 0.4216(2) 0.0427(5) Uani 1 d . .
C25 C 0.6865(3) 0.1757(3) 0.6668(3) 0.0566(7) Uani 1 d . .
H25 H 0.7104(3) 0.2541(3) 0.6995(3) 0.068 Uiso 1 calc R .
C26 C 0.6308(3) 0.1033(4) 0.7105(3) 0.0744(10) Uani 1 d . .
H26 H 0.6176(3) 0.1334(4) 0.7724(3) 0.089 Uiso 1 calc R .
C27 C 0.5952(3) -0.0127(4) 0.6628(3) 0.0801(12) Uani 1 d . .
H27 H 0.5594(3) -0.0604(4) 0.6934(3) 0.096 Uiso 1 calc R .
C28 C 0.6123(3) -0.0578(3) 0.5706(3) 0.0681(9) Uani 1 d . .
H28 H 0.5868(3) -0.1365(3) 0.5379(3) 0.082 Uiso 1 calc R .
C28A C 0.6676(2) 0.0129(2) 0.5246(3) 0.0505(6) Uani 1 d . .
C29 C 0.6831(3) -0.0387(2) 0.4245(3) 0.0607(8) Uani 1 d . .
C29A C 0.7369(3) 0.0362(2) 0.3734(2) 0.0516(6) Uani 1 d . .
C30 C 0.7683(2) 0.2141(2) 0.5293(2) 0.0387(5) Uani 1 d . .
C30A C 0.7062(2) 0.1313(2) 0.5749(2) 0.0430(6) Uani 1 d . .
C31 C 0.6905(2) 0.2634(2) 0.4911(2) 0.0467(6) Uani 1 d . .
C21' C 0.8915(2) 0.3104(2) 0.6270(2) 0.0362(5) Uani 1 d . .
C22' C 0.9707(2) 0.2653(2) 0.6688(2) 0.0379(5) Uani 1 d . .
C23' C 1.0869(2) 0.3391(2) 0.7700(2) 0.0451(6) Uani 1 d . .
C24' C 1.1506(3) 0.4544(3) 0.8330(2) 0.0542(7) Uani 1 d . .
H24' H 1.2243(3) 0.4810(3) 0.8928(2) 0.065 Uiso 1 calc R .
C25' C 1.1214(3) 0.5402(3) 0.8209(3) 0.0607(8) Uani 1 d . .
H25' H 1.1801(3) 0.6162(3) 0.8700(3) 0.073 Uiso 1 calc R .
C26' C 1.0195(3) 0.5262(2) 0.7476(3) 0.0598(8) Uani 1 d . .
H26' H 1.0164(3) 0.5939(2) 0.7532(3) 0.072 Uiso 1 calc R .
C27' C 0.9155(2) 0.4225(2) 0.6626(3) 0.0479(6) Uani 1 d . .
H27' H 0.8527(2) 0.4328(2) 0.6245(3) 0.057 Uiso 1 calc R .
C1" C 0.5363(7) 0.2487(7) 0.9397(6) 0.140(3) Uani 1 d . .
H1" H 0.5289(7) 0.2376(7) 0.8659(6) 0.168 Uiso 1 calc R .
C2" C 0.5580(7) 0.1785(7) 0.9840(7) 0.144(3) Uani 1 d . .
H2" H 0.5629(7) 0.1175(7) 0.9399(7) 0.173 Uiso 1 calc R .
C3" C 0.5733(6) 0.1952(8) 1.0954(8) 0.144(3) Uani 1 d . .
H3" H 0.5882(6) 0.1464(8) 1.1272(8) 0.172 Uiso 1 calc R .
C4" C 0.5655(7) 0.2872(10) 1.1567(6) 0.151(3) Uani 1 d . .
H4" H 0.5784(7) 0.3031(10) 1.2327(6) 0.182 Uiso 1 calc R .
C5" C 0.5395(8) 0.3536(8) 1.1081(8) 0.155(3) Uani 1 d . .
H5" H 0.5313(8) 0.4134(8) 1.1493(8) 0.186 Uiso 1 calc R .
C6" C 0.5252(6) 0.3344(7) 0.9988(7) 0.140(2) Uani 1 d . .
H6" H 0.5075(6) 0.3811(7) 0.9654(7) 0.168 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
C2 C1 C9A 120.8(3) . . ?
C1 C2 C3 120.2(3) . . ?
C4 C3 C2 119.6(3) . . ?
C3 C4 C4A 121.1(3) . . ?
C4 C4A C9A 119.0(2) . . ?
C4 C4A C10 119.1(2) . . ?
C9A C4A C10 121.9(2) . . ?
C6 C5 C10A 120.0(3) . . ?
C5 C6 C7 120.2(3) . . ?
C8 C7 C6 120.1(3) . . ?
C7 C8 C8A 121.0(3) . . ?
C10A C8A C8 119.1(3) . . ?
C10A C8A C9 122.0(3) . . ?
C8 C8A C9 118.9(3) . . ?
O1 C9 C9A 121.5(3) . . ?
O1 C9 C8A 120.1(3) . . ?
C9A C9 C8A 118.4(2) . . ?
C1 C9A C4A 119.3(3) . . ?
C1 C9A C9 119.1(3) . . ?
C4A C9A C9 121.6(3) . . ?
C11 C10 C4A 106.5(2) . . ?
C11 C10 C10A 105.3(2) . . ?
C4A C10 C10A 114.4(2) . . ?
C11 C10 C1' 110.1(2) . . ?
C4A C10 C1' 110.9(2) . . ?
C10A C10 C1' 109.4(2) . . ?
C8A C10A C5 119.7(3) . . ?
C8A C10A C10 121.6(2) . . ?
C5 C10A C10 118.7(2) . . ?
N1 C11 C10 179.0(4) . . ?
C7' C1' C2' 128.7(2) . . ?
C7' C1' C10 119.9(2) . . ?
C2' C1' C10 111.3(2) . . ?
O2 C2' C3' 119.8(2) . . ?
O2 C2' C1' 118.7(2) . . ?
C3' C2' C1' 121.5(2) . . ?
C4' C3' C2' 131.8(3) . . ?
C4' C3' Br1 116.2(2) . . ?
C2' C3' Br1 112.0(2) . . ?
C3' C4' C5' 129.4(3) . . ?
C6' C5' C4' 128.0(3) . . ?
C5' C6' C7' 128.6(3) . . ?
C1' C7' C6' 131.1(3) . . ?
C22 C21 C29A 121.2(3) . . ?
C21 C22 C23 119.4(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C24A 121.0(3) . . ?
C24 C24A C29A 119.0(3) . . ?
C24 C24A C30 119.0(2) . . ?
C29A C24A C30 121.9(2) . . ?
C30A C25 C26 119.9(3) . . ?
C27 C26 C25 120.5(4) . . ?
C28 C27 C26 120.1(3) . . ?
C27 C28 C28A 120.8(3) . . ?
C28 C28A C30A 119.1(3) . . ?
C28 C28A C29 119.3(3) . . ?
C30A C28A C29 121.6(3) . . ?
O21 C29 C28A 121.1(3) . . ?
O21 C29 C29A 120.1(3) . . ?
C28A C29 C29A 118.7(2) . . ?
C24A C29A C21 118.9(3) . . ?
C24A C29A C29 121.5(3) . . ?
C21 C29A C29 119.6(3) . . ?
C31 C30 C30A 105.5(2) . . ?
C31 C30 C24A 105.3(2) . . ?
C30A C30 C24A 114.3(2) . . ?
C31 C30 C21' 110.7(2) . . ?
C30A C30 C21' 109.8(2) . . ?
C24A C30 C21' 110.9(2) . . ?
C25 C30A C28A 119.7(3) . . ?
C25 C30A C30 118.5(2) . . ?
C28A C30A C30 121.9(2) . . ?
N21 C31 C30 177.1(3) . . ?
C27' C21' C22' 128.0(2) . . ?
C27' C21' C30 119.4(2) . . ?
C22' C21' C30 112.6(2) . . ?
O22 C22' C23' 119.3(2) . . ?
O22 C22' C21' 118.7(2) . . ?
C23' C22' C21' 122.0(2) . . ?
C24' C23' C22' 132.0(3) . . ?
C24' C23' Br21 115.5(2) . . ?
C22' C23' Br21 112.6(2) . . ?
C23' C24' C25' 129.2(3) . . ?
C26' C25' C24' 128.0(3) . . ?
C25' C26' C27' 129.0(3) . . ?
C21' C27' C26' 131.1(3) . . ?
C6" C1" C2" 121.3(8) . . ?
C1" C2" C3" 120.6(8) . . ?
C4" C3" C2" 117.1(8) . . ?
C5" C4" C3" 120.7(8) . . ?
C4" C5" C6" 120.4(9) . . ?
C1" C6" C5" 119.8(9) . . ?
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
Br1 C3' 1.896(3) . ?
O1 C9 1.226(3) . ?
O2 C2' 1.228(3) . ?
N1 C11 1.133(4) . ?
C1 C2 1.368(5) . ?
C1 C9A 1.393(4) . ?
C2 C3 1.391(5) . ?
C3 C4 1.377(4) . ?
C4 C4A 1.389(4) . ?
C4A C9A 1.402(4) . ?
C4A C10 1.528(4) . ?
C5 C6 1.379(5) . ?
C5 C10A 1.393(4) . ?
C6 C7 1.384(6) . ?
C7 C8 1.359(6) . ?
C8 C8A 1.395(4) . ?
C8A C10A 1.392(4) . ?
C8A C9 1.474(4) . ?
C9 C9A 1.467(4) . ?
C10 C11 1.486(4) . ?
C10 C10A 1.533(4) . ?
C10 C1' 1.548(3) . ?
C1' C7' 1.360(4) . ?
C1' C2' 1.470(4) . ?
C2' C3' 1.461(4) . ?
C3' C4' 1.355(4) . ?
C4' C5' 1.413(5) . ?
C5' C6' 1.332(5) . ?
C6' C7' 1.419(4) . ?
Br21 C23' 1.895(3) . ?
O21 C29 1.224(4) . ?
O22 C22' 1.229(3) . ?
N21 C31 1.133(4) . ?
C21 C22 1.370(6) . ?
C21 C29A 1.397(5) . ?
C22 C23 1.376(6) . ?
C23 C24 1.371(5) . ?
C24 C24A 1.385(4) . ?
C24A C29A 1.395(4) . ?
C24A C30 1.534(4) . ?
C25 C30A 1.380(4) . ?
C25 C26 1.389(5) . ?
C26 C27 1.375(6) . ?
C27 C28 1.364(6) . ?
C28 C28A 1.396(4) . ?
C28A C30A 1.400(4) . ?
C28A C29 1.465(5) . ?
C29 C29A 1.479(5) . ?
C30 C31 1.486(3) . ?
C30 C30A 1.534(3) . ?
C30 C21' 1.546(3) . ?
C21' C27' 1.363(3) . ?
C21' C22' 1.468(3) . ?
C22' C23' 1.467(4) . ?
C23' C24' 1.348(4) . ?
C24' C25' 1.404(5) . ?
C25' C26' 1.337(5) . ?
C26' C27' 1.417(4) . ?
C1" C6" 1.326(10) . ?
C1" C2" 1.328(10) . ?
C2" C3" 1.388(10) . ?
C3" C4" 1.378(11) . ?
C4" C5" 1.334(11) . ?
C5" C6" 1.358(10) . ?
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
C9A C1 C2 C3 -0.4(5) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C4A 0.3(5) . . . . ?
C3 C4 C4A C9A -1.4(4) . . . . ?
C3 C4 C4A C10 179.5(3) . . . . ?
C10A C5 C6 C7 -1.0(6) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C6 C7 C8 C8A 0.5(6) . . . . ?
C7 C8 C8A C10A -0.8(5) . . . . ?
C7 C8 C8A C9 176.9(3) . . . . ?
C10A C8A C9 O1 177.4(3) . . . . ?
C8 C8A C9 O1 -0.3(5) . . . . ?
C10A C8A C9 C9A -1.6(4) . . . . ?
C8 C8A C9 C9A -179.2(3) . . . . ?
C2 C1 C9A C4A -0.7(5) . . . . ?
C2 C1 C9A C9 -178.4(3) . . . . ?
C4 C4A C9A C1 1.5(4) . . . . ?
C10 C4A C9A C1 -179.4(3) . . . . ?
C4 C4A C9A C9 179.2(3) . . . . ?
C10 C4A C9A C9 -1.8(4) . . . . ?
O1 C9 C9A C1 -1.0(5) . . . . ?
C8A C9 C9A C1 177.9(3) . . . . ?
O1 C9 C9A C4A -178.7(3) . . . . ?
C8A C9 C9A C4A 0.2(4) . . . . ?
C4 C4A C10 C11 67.3(3) . . . . ?
C9A C4A C10 C11 -111.7(3) . . . . ?
C4 C4A C10 C10A -176.8(2) . . . . ?
C9A C4A C10 C10A 4.2(3) . . . . ?
C4 C4A C10 C1' -52.5(3) . . . . ?
C9A C4A C10 C1' 128.5(2) . . . . ?
C8 C8A C10A C5 0.2(4) . . . . ?
C9 C8A C10A C5 -177.4(3) . . . . ?
C8 C8A C10A C10 -178.0(3) . . . . ?
C9 C8A C10A C10 4.4(4) . . . . ?
C6 C5 C10A C8A 0.7(5) . . . . ?
C6 C5 C10A C10 178.9(3) . . . . ?
C11 C10 C10A C8A 111.1(3) . . . . ?
C4A C10 C10A C8A -5.4(4) . . . . ?
C1' C10 C10A C8A -130.5(3) . . . . ?
C11 C10 C10A C5 -67.1(3) . . . . ?
C4A C10 C10A C5 176.3(3) . . . . ?
C1' C10 C10A C5 51.2(3) . . . . ?
C11 C10 C1' C7' 5.7(4) . . . . ?
C4A C10 C1' C7' 123.3(3) . . . . ?
C10A C10 C1' C7' -109.6(3) . . . . ?
C11 C10 C1' C2' -177.4(2) . . . . ?
C4A C10 C1' C2' -59.8(3) . . . . ?
C10A C10 C1' C2' 67.3(3) . . . . ?
C7' C1' C2' O2 172.6(3) . . . . ?
C10 C1' C2' O2 -3.9(3) . . . . ?
C7' C1' C2' C3' -8.9(4) . . . . ?
C10 C1' C2' C3' 174.6(2) . . . . ?
O2 C2' C3' C4' -171.8(3) . . . . ?
C1' C2' C3' C4' 9.7(5) . . . . ?
O2 C2' C3' Br1 5.9(3) . . . . ?
C1' C2' C3' Br1 -172.6(2) . . . . ?
C2' C3' C4' C5' -1.4(6) . . . . ?
Br1 C3' C4' C5' -179.0(3) . . . . ?
C3' C4' C5' C6' -4.5(7) . . . . ?
C4' C5' C6' C7' 0.0(7) . . . . ?
C2' C1' C7' C6' 0.2(6) . . . . ?
C10 C1' C7' C6' 176.5(3) . . . . ?
C5' C6' C7' C1' 5.1(7) . . . . ?
C29A C21 C22 C23 0.2(6) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 C24A -0.2(6) . . . . ?
C23 C24 C24A C29A -0.8(5) . . . . ?
C23 C24 C24A C30 -179.2(3) . . . . ?
C30A C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C26 C27 C28 C28A 1.1(5) . . . . ?
C27 C28 C28A C30A 0.4(5) . . . . ?
C27 C28 C28A C29 -179.2(3) . . . . ?
C28 C28A C29 O21 -1.0(5) . . . . ?
C30A C28A C29 O21 179.4(3) . . . . ?
C28 C28A C29 C29A 177.2(3) . . . . ?
C30A C28A C29 C29A -2.3(4) . . . . ?
C24 C24A C29A C21 1.5(4) . . . . ?
C30 C24A C29A C21 179.9(3) . . . . ?
C24 C24A C29A C29 -178.9(3) . . . . ?
C30 C24A C29A C29 -0.5(4) . . . . ?
C22 C21 C29A C24A -1.2(5) . . . . ?
C22 C21 C29A C29 179.2(3) . . . . ?
O21 C29 C29A C24A -178.7(3) . . . . ?
C28A C29 C29A C24A 3.0(4) . . . . ?
O21 C29 C29A C21 0.9(5) . . . . ?
C28A C29 C29A C21 -177.4(3) . . . . ?
C24 C24A C30 C31 60.6(3) . . . . ?
C29A C24A C30 C31 -117.8(3) . . . . ?
C24 C24A C30 C30A 176.0(2) . . . . ?
C29A C24A C30 C30A -2.4(3) . . . . ?
C24 C24A C30 C21' -59.2(3) . . . . ?
C29A C24A C30 C21' 122.4(3) . . . . ?
C26 C25 C30A C28A 1.4(4) . . . . ?
C26 C25 C30A C30 -179.8(3) . . . . ?
C28 C28A C30A C25 -1.6(4) . . . . ?
C29 C28A C30A C25 178.0(3) . . . . ?
C28 C28A C30A C30 179.6(3) . . . . ?
C29 C28A C30A C30 -0.8(4) . . . . ?
C31 C30 C30A C25 -60.4(3) . . . . ?
C24A C30 C30A C25 -175.7(2) . . . . ?
C21' C30 C30A C25 58.9(3) . . . . ?
C31 C30 C30A C28A 118.4(3) . . . . ?
C24A C30 C30A C28A 3.1(3) . . . . ?
C21' C30 C30A C28A -122.3(3) . . . . ?
C31 C30 C21' C27' -2.1(3) . . . . ?
C30A C30 C21' C27' -118.1(3) . . . . ?
C24A C30 C21' C27' 114.5(3) . . . . ?
C31 C30 C21' C22' 179.1(2) . . . . ?
C30A C30 C21' C22' 63.0(3) . . . . ?
C24A C30 C21' C22' -64.3(3) . . . . ?
C27' C21' C22' O22 -172.8(3) . . . . ?
C30 C21' C22' O22 5.9(3) . . . . ?
C27' C21' C22' C23' 8.6(4) . . . . ?
C30 C21' C22' C23' -172.7(2) . . . . ?
O22 C22' C23' C24' 171.6(3) . . . . ?
C21' C22' C23' C24' -9.8(5) . . . . ?
O22 C22' C23' Br21 -6.4(3) . . . . ?
C21' C22' C23' Br21 172.2(2) . . . . ?
C22' C23' C24' C25' 1.9(6) . . . . ?
Br21 C23' C24' C25' 179.8(3) . . . . ?
C23' C24' C25' C26' 4.4(6) . . . . ?
C24' C25' C26' C27' -0.8(6) . . . . ?
C22' C21' C27' C26' -0.4(5) . . . . ?
C30 C21' C27' C26' -179.0(3) . . . . ?
C25' C26' C27' C21' -4.1(6) . . . . ?
C6" C1" C2" C3" -2.1(13) . . . . ?
C1" C2" C3" C4" -0.2(12) . . . . ?
C2" C3" C4" C5" 2.6(12) . . . . ?
C3" C4" C5" C6" -2.7(13) . . . . ?
C2" C1" C6" C5" 2.0(12) . . . . ?
C4" C5" C6" C1" 0.4(12) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653354
