#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/91/2209167.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_2209167
loop_
_publ_author_name
'Ray J. Butcher'
'Yathirajan, H. S. '
'Mithun, A.'
'Narayana, B.'
'Sarojini, B. K.'
_publ_section_title
;Chalcone and its hydroxobromo derivative: a 1:1 mixed crystal containing
 chalcone and
 2-bromo-3-hydroxy-1-(4-methylphenyl)-3-[4-(methylsulfanyl)phenyl]propan-1-one
;
_journal_coeditor_code           GH2001
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2350
_journal_page_last               o2352
_journal_paper_doi               10.1107/S1600536806017508
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H17 Br O2 S , C17 H16 O S'
_chemical_formula_moiety         'C17 H17 Br O2 S , C17 H16 O S'
_chemical_formula_sum            'C34 H33 Br O3 S2'
_chemical_formula_weight         633.63
_chemical_name_systematic
;chalcone--
2-bromo-3-hydroxy-1-(4-methylphenyl)-3-[4-(methylthio)phenyl]propan-1-one
 (1:1)
co-crystal
;
_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           SHELXL97
_cell_angle_alpha                97.173(3)
_cell_angle_beta                 98.157(2)
_cell_angle_gamma                104.125(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5026(15)
_cell_length_b                   11.4926(17)
_cell_length_c                   13.1326(19)
_cell_measurement_reflns_used    5693
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.34
_cell_volume                     1500.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26944
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                5636
_reflns_number_total             7025
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gh2001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               2209167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Br Br 0.03005(2) 0.45464(2) 0.151873(19) 0.02873(10) Uani d . 1
S S1A 0.53997(6) 0.66369(5) 0.59935(5) 0.02248(14) Uani d . 1
S S1B 0.67585(6) 1.21666(6) 0.87652(5) 0.02310(14) Uani d . 1
O O 0.05444(16) 0.90981(14) 0.32149(13) 0.0231(4) Uani d . 1
O O1A -0.05937(15) 0.69175(15) 0.38110(12) 0.0207(3) Uani d . 1
H H1A -0.0169 0.7562 0.3676 0.031 Uiso calc R 1
O O2A -0.24869(16) 0.52948(15) 0.18904(13) 0.0253(4) Uani d . 1
C C1A 0.5265(3) 0.5459(2) 0.67903(19) 0.0266(5) Uani d . 1
H H1AA 0.6104 0.5575 0.7242 0.040 Uiso calc R 1
H H1AB 0.5033 0.4679 0.6350 0.040 Uiso calc R 1
H H1AC 0.4586 0.5497 0.7202 0.040 Uiso calc R 1
C C2A 0.3801(2) 0.62999(19) 0.52182(17) 0.0170(4) Uani d . 1
C C3A 0.3611(2) 0.71288(19) 0.45518(17) 0.0168(4) Uani d . 1
H H3AA 0.4322 0.7782 0.4521 0.020 Uiso calc R 1
C C4A 0.2384(2) 0.69892(19) 0.39401(17) 0.0172(4) Uani d . 1
H H4AA 0.2274 0.7558 0.3513 0.021 Uiso calc R 1
C C5A 0.1297(2) 0.59981(19) 0.39542(17) 0.0175(4) Uani d . 1
C C6A 0.1517(2) 0.5143(2) 0.45789(17) 0.0187(4) Uani d . 1
H H6AA 0.0824 0.4459 0.4570 0.022 Uiso calc R 1
C C7A 0.2742(2) 0.52842(19) 0.52135(17) 0.0175(4) Uani d . 1
H H7AA 0.2856 0.4708 0.5632 0.021 Uiso calc R 1
C C8A -0.0079(2) 0.5914(2) 0.33701(17) 0.0195(5) Uani d . 1
H H8AA -0.0683 0.5139 0.3433 0.023 Uiso calc R 1
C C9A -0.0120(2) 0.5991(2) 0.22305(18) 0.0207(5) Uani d . 1
H H9AA 0.0529 0.6732 0.2151 0.025 Uiso calc R 1
C C10A -0.1500(2) 0.59635(19) 0.16709(17) 0.0178(4) Uani d . 1
C C11A -0.1624(2) 0.67150(19) 0.08346(17) 0.0167(4) Uani d . 1
C C12A -0.0530(2) 0.7482(2) 0.05471(18) 0.0190(5) Uani d . 1
H H12A 0.0329 0.7521 0.0872 0.023 Uiso calc R 1
C C13A -0.0713(2) 0.8187(2) -0.02186(18) 0.0218(5) Uani d . 1
H H13A 0.0026 0.8687 -0.0405 0.026 Uiso calc R 1
C C14A -0.1999(2) 0.8154(2) -0.07136(19) 0.0238(5) Uani d . 1
C C15A -0.3084(2) 0.7368(2) -0.04292(19) 0.0261(5) Uani d . 1
H H15A -0.3945 0.7317 -0.0758 0.031 Uiso calc R 1
C C16A -0.2899(2) 0.6665(2) 0.03330(18) 0.0216(5) Uani d . 1
H H16A -0.3636 0.6153 0.0512 0.026 Uiso calc R 1
C C17A -0.2202(3) 0.8951(3) -0.1508(2) 0.0373(7) Uani d . 1
H H17A -0.2810 0.9407 -0.1317 0.056 Uiso calc R 1
H H17B -0.2564 0.8455 -0.2180 0.056 Uiso calc R 1
H H17C -0.1362 0.9501 -0.1535 0.056 Uiso calc R 1
C C1B 0.6675(3) 1.3647(2) 0.9328(2) 0.0300(6) Uani d . 1
H H1BA 0.7417 1.3994 0.9890 0.045 Uiso calc R 1
H H1BB 0.5856 1.3576 0.9591 0.045 Uiso calc R 1
H H1BC 0.6708 1.4163 0.8806 0.045 Uiso calc R 1
C C2B 0.5421(2) 1.1698(2) 0.77004(17) 0.0172(4) Uani d . 1
C C3B 0.5317(2) 1.0591(2) 0.70693(18) 0.0189(5) Uani d . 1
H H3BA 0.5939 1.0155 0.7224 0.023 Uiso calc R 1
C C4B 0.4303(2) 1.01453(19) 0.62234(17) 0.0182(4) Uani d . 1
H H4BA 0.4237 0.9401 0.5820 0.022 Uiso calc R 1
C C5B 0.3365(2) 1.07912(19) 0.59558(17) 0.0155(4) Uani d . 1
C C6B 0.3468(2) 1.1896(2) 0.65930(17) 0.0175(4) Uani d . 1
H H6BA 0.2850 1.2334 0.6435 0.021 Uiso calc R 1
C C7B 0.4479(2) 1.2342(2) 0.74564(17) 0.0178(4) Uani d . 1
H H7BA 0.4532 1.3074 0.7875 0.021 Uiso calc R 1
C C8B 0.2351(2) 1.0281(2) 0.50209(17) 0.0173(4) Uani d . 1
H H8BA 0.2317 0.9499 0.4709 0.021 Uiso calc R 1
C C9B 0.1461(2) 1.0799(2) 0.45540(17) 0.0181(4) Uani d . 1
H H9BA 0.1445 1.1581 0.4826 0.022 Uiso calc R 1
C C10B 0.0506(2) 1.0122(2) 0.36065(17) 0.0175(4) Uani d . 1
C C11B -0.0524(2) 1.06744(19) 0.31192(17) 0.0156(4) Uani d . 1
C C12B -0.1343(2) 1.0060(2) 0.21805(17) 0.0189(5) Uani d . 1
H H12B -0.1215 0.9338 0.1862 0.023 Uiso calc R 1
C C13B -0.2349(2) 1.0517(2) 0.17167(18) 0.0201(5) Uani d . 1
H H13B -0.2885 1.0100 0.1088 0.024 Uiso calc R 1
C C14B -0.2565(2) 1.1586(2) 0.21776(18) 0.0190(5) Uani d . 1
C C15B -0.1753(2) 1.2197(2) 0.31233(18) 0.0199(5) Uani d . 1
H H15B -0.1894 1.2910 0.3446 0.024 Uiso calc R 1
C C16B -0.0738(2) 1.17545(19) 0.35881(18) 0.0183(4) Uani d . 1
H H16B -0.0199 1.2177 0.4213 0.022 Uiso calc R 1
C C17B -0.3689(2) 1.2070(2) 0.17042(19) 0.0251(5) Uani d . 1
H H17D -0.4048 1.1639 0.1008 0.038 Uiso calc R 1
H H17E -0.3355 1.2921 0.1685 0.038 Uiso calc R 1
H H17F -0.4378 1.1958 0.2120 0.038 Uiso calc R 1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C2A S1A C1A 103.93(11) ?
C2B S1B C1B 104.26(12) ?
C8A O1A H1A 109.5 ?
S1A C1A H1AA 109.5 ?
S1A C1A H1AB 109.5 ?
H1AA C1A H1AB 109.5 ?
S1A C1A H1AC 109.5 ?
H1AA C1A H1AC 109.5 ?
H1AB C1A H1AC 109.5 ?
C7A C2A C3A 118.9(2) ?
C7A C2A S1A 125.46(17) ?
C3A C2A S1A 115.67(16) ?
C4A C3A C2A 120.9(2) ?
C4A C3A H3AA 119.5 ?
C2A C3A H3AA 119.5 ?
C3A C4A C5A 120.9(2) ?
C3A C4A H4AA 119.6 ?
C5A C4A H4AA 119.6 ?
C6A C5A C4A 117.7(2) ?
C6A C5A C8A 121.43(19) ?
C4A C5A C8A 120.76(19) ?
C7A C6A C5A 122.0(2) ?
C7A C6A H6AA 119.0 ?
C5A C6A H6AA 119.0 ?
C6A C7A C2A 119.5(2) ?
C6A C7A H7AA 120.2 ?
C2A C7A H7AA 120.2 ?
O1A C8A C9A 106.17(17) y
O1A C8A C5A 110.92(18) y
C9A C8A C5A 113.62(19) y
O1A C8A H8AA 108.7 ?
C9A C8A H8AA 108.7 ?
C5A C8A H8AA 108.7 ?
C8A C9A C10A 112.66(19) y
C8A C9A Br 109.50(15) y
C10A C9A Br 105.16(15) y
C8A C9A H9AA 109.8 ?
C10A C9A H9AA 109.8 ?
Br C9A H9AA 109.8 ?
O2A C10A C11A 121.2(2) y
O2A C10A C9A 119.5(2) y
C11A C10A C9A 119.30(19) y
C16A C11A C12A 118.6(2) ?
C16A C11A C10A 117.9(2) ?
C12A C11A C10A 123.4(2) ?
C13A C12A C11A 120.7(2) ?
C13A C12A H12A 119.7 ?
C11A C12A H12A 119.7 ?
C12A C13A C14A 120.8(2) ?
C12A C13A H13A 119.6 ?
C14A C13A H13A 119.6 ?
C15A C14A C13A 117.9(2) ?
C15A C14A C17A 121.1(2) ?
C13A C14A C17A 121.0(2) ?
C16A C15A C14A 121.2(2) ?
C16A C15A H15A 119.4 ?
C14A C15A H15A 119.4 ?
C15A C16A C11A 120.8(2) ?
C15A C16A H16A 119.6 ?
C11A C16A H16A 119.6 ?
C14A C17A H17A 109.5 ?
C14A C17A H17B 109.5 ?
H17A C17A H17B 109.5 ?
C14A C17A H17C 109.5 ?
H17A C17A H17C 109.5 ?
H17B C17A H17C 109.5 ?
S1B C1B H1BA 109.5 ?
S1B C1B H1BB 109.5 ?
H1BA C1B H1BB 109.5 ?
S1B C1B H1BC 109.5 ?
H1BA C1B H1BC 109.5 ?
H1BB C1B H1BC 109.5 ?
C7B C2B C3B 119.1(2) ?
C7B C2B S1B 124.89(17) ?
C3B C2B S1B 116.02(17) ?
C4B C3B C2B 120.4(2) ?
C4B C3B H3BA 119.8 ?
C2B C3B H3BA 119.8 ?
C3B C4B C5B 121.3(2) ?
C3B C4B H4BA 119.4 ?
C5B C4B H4BA 119.4 ?
C6B C5B C4B 118.2(2) y
C6B C5B C8B 123.9(2) y
C4B C5B C8B 118.0(2) y
C7B C6B C5B 120.8(2) ?
C7B C6B H6BA 119.6 ?
C5B C6B H6BA 119.6 ?
C6B C7B C2B 120.3(2) ?
C6B C7B H7BA 119.8 ?
C2B C7B H7BA 119.8 ?
C9B C8B C5B 128.1(2) y
C9B C8B H8BA 115.9 ?
C5B C8B H8BA 115.9 ?
C8B C9B C10B 119.8(2) y
C8B C9B H9BA 120.1 ?
C10B C9B H9BA 120.1 ?
O C10B C9B 120.9(2) y
O C10B C11B 119.5(2) y
C9B C10B C11B 119.67(19) y
C12B C11B C16B 118.8(2) ?
C12B C11B C10B 118.50(19) ?
C16B C11B C10B 122.6(2) ?
C13B C12B C11B 120.6(2) ?
C13B C12B H12B 119.7 ?
C11B C12B H12B 119.7 ?
C14B C13B C12B 120.8(2) ?
C14B C13B H13B 119.6 ?
C12B C13B H13B 119.6 ?
C13B C14B C15B 118.7(2) ?
C13B C14B C17B 121.5(2) ?
C15B C14B C17B 119.8(2) ?
C16B C15B C14B 121.0(2) ?
C16B C15B H15B 119.5 ?
C14B C15B H15B 119.5 ?
C15B C16B C11B 120.2(2) ?
C15B C16B H16B 119.9 ?
C11B C16B H16B 119.9 ?
C14B C17B H17D 109.5 ?
C14B C17B H17E 109.5 ?
H17D C17B H17E 109.5 ?
C14B C17B H17F 109.5 ?
H17D C17B H17F 109.5 ?
H17E C17B H17F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br C9A 1.978(2) y
S1A C2A 1.762(2) y
S1A C1A 1.802(2) y
S1B C2B 1.762(2) y
S1B C1B 1.796(3) y
O C10B 1.236(3) y
O1A C8A 1.478(3) y
O1A H1A 0.8200 ?
O2A C10A 1.225(3) y
C1A H1AA 0.9600 ?
C1A H1AB 0.9600 ?
C1A H1AC 0.9600 ?
C2A C7A 1.401(3) ?
C2A C3A 1.402(3) ?
C3A C4A 1.381(3) ?
C3A H3AA 0.9300 ?
C4A C5A 1.406(3) ?
C4A H4AA 0.9300 ?
C5A C6A 1.397(3) ?
C5A C8A 1.511(3) y
C6A C7A 1.391(3) ?
C6A H6AA 0.9300 ?
C7A H7AA 0.9300 ?
C8A C9A 1.505(3) y
C8A H8AA 0.9800 ?
C9A C10A 1.520(3) y
C9A H9AA 0.9800 ?
C10A C11A 1.490(3) y
C11A C16A 1.390(3) ?
C11A C12A 1.397(3) ?
C12A C13A 1.389(3) ?
C12A H12A 0.9300 ?
C13A C14A 1.402(3) ?
C13A H13A 0.9300 ?
C14A C15A 1.399(3) ?
C14A C17A 1.498(3) ?
C15A C16A 1.384(3) ?
C15A H15A 0.9300 ?
C16A H16A 0.9300 ?
C17A H17A 0.9600 ?
C17A H17B 0.9600 ?
C17A H17C 0.9600 ?
C1B H1BA 0.9600 ?
C1B H1BB 0.9600 ?
C1B H1BC 0.9600 ?
C2B C7B 1.398(3) ?
C2B C3B 1.400(3) ?
C3B C4B 1.374(3) ?
C3B H3BA 0.9300 ?
C4B C5B 1.403(3) ?
C4B H4BA 0.9300 ?
C5B C6B 1.402(3) ?
C5B C8B 1.459(3) y
C6B C7B 1.387(3) ?
C6B H6BA 0.9300 ?
C7B H7BA 0.9300 ?
C8B C9B 1.344(3) y
C8B H8BA 0.9300 ?
C9B C10B 1.477(3) y
C9B H9BA 0.9300 ?
C10B C11B 1.492(3) y
C11B C12B 1.394(3) ?
C11B C16B 1.398(3) ?
C12B C13B 1.390(3) ?
C12B H12B 0.9300 ?
C13B C14B 1.384(3) ?
C13B H13B 0.9300 ?
C14B C15B 1.397(3) ?
C14B C17B 1.513(3) ?
C15B C16B 1.387(3) ?
C15B H15B 0.9300 ?
C16B H16B 0.9300 ?
C17B H17D 0.9600 ?
C17B H17E 0.9600 ?
C17B H17F 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1A H1A O 0.82 1.95 2.760(2) 169.9
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
C1A S1A C2A C7A -3.8(2)
C1A S1A C2A C3A 176.85(16)
C7A C2A C3A C4A 3.5(3)
S1A C2A C3A C4A -177.18(17)
C2A C3A C4A C5A -1.2(3)
C3A C4A C5A C6A -2.2(3)
C3A C4A C5A C8A 173.7(2)
C4A C5A C6A C7A 3.4(3)
C8A C5A C6A C7A -172.5(2)
C5A C6A C7A C2A -1.2(3)
C3A C2A C7A C6A -2.3(3)
S1A C2A C7A C6A 178.45(17)
C6A C5A C8A O1A 111.3(2)
C4A C5A C8A O1A -64.5(3)
C6A C5A C8A C9A -129.2(2)
C4A C5A C8A C9A 55.0(3)
O1A C8A C9A C10A -55.2(2)
C5A C8A C9A C10A -177.36(18)
O1A C8A C9A Br -171.83(13)
C5A C8A C9A Br 66.0(2)
C8A C9A C10A O2A -38.8(3)
Br C9A C10A O2A 80.4(2)
C8A C9A C10A C11A 143.7(2)
Br C9A C10A C11A -97.14(19)
O2A C10A C11A C16A 2.1(3)
C9A C10A C11A C16A 179.6(2)
O2A C10A C11A C12A -179.3(2)
C9A C10A C11A C12A -1.8(3)
C16A C11A C12A C13A 0.5(3)
C10A C11A C12A C13A -178.1(2)
C11A C12A C13A C14A 0.6(4)
C12A C13A C14A C15A -1.5(4)
C12A C13A C14A C17A 177.4(2)
C13A C14A C15A C16A 1.4(4)
C17A C14A C15A C16A -177.5(2)
C14A C15A C16A C11A -0.4(4)
C12A C11A C16A C15A -0.6(3)
C10A C11A C16A C15A 178.1(2)
C1B S1B C2B C7B -4.9(2)
C1B S1B C2B C3B 175.38(18)
C7B C2B C3B C4B -0.1(3)
S1B C2B C3B C4B 179.65(17)
C2B C3B C4B C5B 1.3(3)
C3B C4B C5B C6B -1.7(3)
C3B C4B C5B C8B 177.5(2)
C4B C5B C6B C7B 0.8(3)
C8B C5B C6B C7B -178.3(2)
C5B C6B C7B C2B 0.4(3)
C3B C2B C7B C6B -0.7(3)
S1B C2B C7B C6B 179.50(17)
C6B C5B C8B C9B 7.4(4)
C4B C5B C8B C9B -171.7(2)
C5B C8B C9B C10B -179.8(2)
C8B C9B C10B O -2.5(3)
C8B C9B C10B C11B 177.0(2)
O C10B C11B C12B -5.5(3)
C9B C10B C11B C12B 175.0(2)
O C10B C11B C16B 171.7(2)
C9B C10B C11B C16B -7.8(3)
C16B C11B C12B C13B 0.3(3)
C10B C11B C12B C13B 177.7(2)
C11B C12B C13B C14B -0.3(3)
C12B C13B C14B C15B -0.2(3)
C12B C13B C14B C17B -177.6(2)
C13B C14B C15B C16B 0.8(3)
C17B C14B C15B C16B 178.3(2)
C14B C15B C16B C11B -0.8(3)
C12B C11B C16B C15B 0.2(3)
C10B C11B C16B C15B -177.0(2)
