#------------------------------------------------------------------------------
#$Date: 2019-11-25 12:12:36 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/03/4130386.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_4130386
loop_
_publ_author_name
'Topić, Filip'
'Rissanen, Kari'
_publ_section_title
;
 Systematic Construction of Ternary Cocrystals by Orthogonal and Robust
 Hydrogen and Halogen Bonds.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6610
_journal_page_last               6616
_journal_paper_doi               10.1021/jacs.6b02854
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C12 H24 O6, 2(C6 Br2 F4), C2 H6 N2 S'
_chemical_formula_sum            'C26 H30 Br4 F8 N2 O6 S'
_chemical_formula_weight         970.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.1531(16)
_cell_angle_beta                 91.9758(12)
_cell_angle_gamma                97.0029(17)
_cell_formula_units_Z            2
_cell_length_a                   9.8094(3)
_cell_length_b                   12.7105(3)
_cell_length_c                   15.1305(5)
_cell_measurement_reflns_used    4496
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     1727.56(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD with APEXII detector'
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16307
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.512
_diffrn_reflns_theta_min         2.660
_exptl_absorpt_coefficient_mu    4.804
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0078P)²+1.4594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6571
_reflns_number_total             8569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b02854_si_002.cif
_cod_data_source_block           A_D_4-2_123K
_cod_original_cell_volume        1727.55(9)
_cod_database_code               4130386
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.277
_shelx_estimated_absorpt_t_max   0.514
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1A C 0.1796(3) 0.7359(2) 0.5130(2) 0.0223(6) Uani 1 1 d . .
C2A C -0.0116(3) 0.8122(3) 0.4560(2) 0.0300(7) Uani 1 1 d . .
H2A1 H -0.0522 0.7389 0.4057 0.045 Uiso 1 1 calc R U
H2A2 H -0.0186 0.8745 0.4336 0.045 Uiso 1 1 calc R U
H2A3 H -0.0613 0.8256 0.5135 0.045 Uiso 1 1 calc R U
N1A N 0.1328(3) 0.8089(2) 0.47873(19) 0.0257(6) Uani 1 1 d . .
H1A H 0.1945 0.8590 0.4691 0.031 Uiso 1 1 calc R U
N2A N 0.0874(3) 0.6582(2) 0.5265(2) 0.0297(6) Uani 1 1 d . .
H2A4 H -0.0011 0.6561 0.5129 0.036 Uiso 1 1 calc R U
H2A5 H 0.1151 0.6091 0.5490 0.036 Uiso 1 1 calc R U
S1A S 0.35230(8) 0.74157(6) 0.53636(6) 0.02607(16) Uani 1 1 d . .
C1C C 0.0190(4) 0.5393(3) 0.7299(3) 0.0348(8) Uani 1 1 d . .
H1C1 H -0.0343 0.4624 0.6938 0.042 Uiso 1 1 calc R U
H1C2 H 0.0061 0.5603 0.7987 0.042 Uiso 1 1 calc R U
C2C C 0.1682(4) 0.5366(3) 0.7145(3) 0.0378(8) Uani 1 1 d . .
H2C1 H 0.2203 0.6148 0.7462 0.045 Uiso 1 1 calc R U
H2C2 H 0.2053 0.4863 0.7429 0.045 Uiso 1 1 calc R U
C3C C 0.3143(3) 0.4570(3) 0.5928(3) 0.0344(8) Uani 1 1 d . .
H3C1 H 0.3225 0.3909 0.6111 0.041 Uiso 1 1 calc R U
H3C2 H 0.3894 0.5198 0.6293 0.041 Uiso 1 1 calc R U
C4C C 0.3258(3) 0.4230(3) 0.4883(3) 0.0341(8) Uani 1 1 d . .
H4C1 H 0.3206 0.4899 0.4706 0.041 Uiso 1 1 calc R U
H4C2 H 0.4158 0.3964 0.4718 0.041 Uiso 1 1 calc R U
C5C C 0.2203(4) 0.2955(3) 0.3356(3) 0.0349(8) Uani 1 1 d . .
H5C1 H 0.1619 0.2198 0.3048 0.042 Uiso 1 1 calc R U
H5C2 H 0.3160 0.2849 0.3196 0.042 Uiso 1 1 calc R U
C6C C 0.1717(4) 0.3770(3) 0.2938(3) 0.0374(8) Uani 1 1 d . .
H6C1 H 0.2226 0.4552 0.3284 0.045 Uiso 1 1 calc R U
H6C2 H 0.1902 0.3518 0.2255 0.045 Uiso 1 1 calc R U
O1C O -0.0293(2) 0.62147(17) 0.69785(16) 0.0296(5) Uani 1 1 d . .
O2C O 0.1840(2) 0.49446(17) 0.61466(16) 0.0291(5) Uani 1 1 d . .
O3C O 0.2164(2) 0.33302(17) 0.43652(16) 0.0282(5) Uani 1 1 d . .
C1D C 0.0040(3) 1.0581(3) 0.7541(2) 0.0283(7) Uani 1 1 d . .
H1D1 H -0.0241 1.0359 0.8076 0.034 Uiso 1 1 calc R U
H1D2 H 0.0024 1.1415 0.7738 0.034 Uiso 1 1 calc R U
C2D C 0.1465(3) 1.0314(3) 0.7316(2) 0.0276(7) Uani 1 1 d . .
H2D1 H 0.2074 1.0570 0.7916 0.033 Uiso 1 1 calc R U
H2D2 H 0.1441 0.9475 0.6978 0.033 Uiso 1 1 calc R U
C3D C 0.3344(3) 1.0675(2) 0.6484(2) 0.0255(6) Uani 1 1 d . .
H3D1 H 0.3401 0.9848 0.6301 0.031 Uiso 1 1 calc R U
H3D2 H 0.4016 1.1117 0.7044 0.031 Uiso 1 1 calc R U
C4D C 0.3680(3) 1.1023(2) 0.5664(2) 0.0250(6) Uani 1 1 d . .
H4D1 H 0.3468 1.1809 0.5804 0.030 Uiso 1 1 calc R U
H4D2 H 0.4676 1.1025 0.5575 0.030 Uiso 1 1 calc R U
C5D C 0.3190(3) 1.0539(2) 0.4016(2) 0.0255(6) Uani 1 1 d . .
H5D1 H 0.4159 1.0458 0.3877 0.031 Uiso 1 1 calc R U
H5D2 H 0.3068 1.1349 0.4166 0.031 Uiso 1 1 calc R U
C6D C 0.2243(3) 0.9769(3) 0.3161(2) 0.0266(6) Uani 1 1 d . .
H6D1 H 0.2562 0.9866 0.2579 0.032 Uiso 1 1 calc R U
H6D2 H 0.2252 0.8958 0.3076 0.032 Uiso 1 1 calc R U
O1D O -0.0889(2) 0.99600(17) 0.67111(15) 0.0260(5) Uani 1 1 d . .
O2D O 0.1983(2) 1.08940(17) 0.67260(15) 0.0250(4) Uani 1 1 d . .
O3D O 0.2892(2) 1.02414(16) 0.48139(15) 0.0242(4) Uani 1 1 d . .
C1S C 0.5813(3) 0.9439(3) 0.8746(2) 0.0287(7) Uani 1 1 d . .
C2S C 0.5980(4) 1.0630(3) 0.9129(3) 0.0333(7) Uani 1 1 d . .
C3S C 0.6930(4) 1.1265(3) 0.9888(2) 0.0330(7) Uani 1 1 d . .
C4S C 0.7764(3) 1.0743(3) 1.0307(2) 0.0294(7) Uani 1 1 d . .
C5S C 0.7603(4) 0.9547(3) 0.9915(2) 0.0324(7) Uani 1 1 d . .
C6S C 0.6648(4) 0.8918(3) 0.9163(2) 0.0298(7) Uani 1 1 d . .
Br1S Br 0.46003(4) 0.85885(3) 0.76522(2) 0.03270(9) Uani 1 1 d . .
Br2S Br 0.90234(4) 1.16312(3) 1.13538(3) 0.03739(9) Uani 1 1 d . .
F1S F 0.5214(2) 1.11760(16) 0.87398(16) 0.0478(6) Uani 1 1 d . .
F2S F 0.7056(2) 1.24108(16) 1.02310(16) 0.0490(6) Uani 1 1 d . .
F3S F 0.8390(2) 0.89977(17) 1.02972(14) 0.0449(5) Uani 1 1 d . .
F4S F 0.6533(3) 0.77665(15) 0.88160(15) 0.0456(6) Uani 1 1 d . .
C1T C 0.3321(3) 0.5746(2) 0.1661(2) 0.0285(7) Uani 1 1 d . .
C2T C 0.4075(3) 0.4848(3) 0.1263(2) 0.0296(7) Uani 1 1 d . .
C3T C 0.3864(4) 0.4147(3) 0.0317(2) 0.0305(7) Uani 1 1 d . .
C4T C 0.2868(4) 0.4287(3) -0.0284(2) 0.0297(7) Uani 1 1 d . .
C5T C 0.2120(4) 0.5189(3) 0.0102(3) 0.0320(7) Uani 1 1 d . .
C6T C 0.2351(4) 0.5901(3) 0.1051(3) 0.0326(7) Uani 1 1 d . .
Br1T Br 0.35778(4) 0.66483(3) 0.29779(2) 0.03464(9) Uani 1 1 d . .
Br2T Br 0.25336(4) 0.32544(3) -0.15633(2) 0.03676(9) Uani 1 1 d . .
F1T F 0.1593(2) 0.67637(17) 0.13987(16) 0.0477(6) Uani 1 1 d . .
F2T F 0.1163(2) 0.53704(17) -0.04592(15) 0.0429(5) Uani 1 1 d . .
F3T F 0.4632(2) 0.33011(15) -0.00357(15) 0.0398(5) Uani 1 1 d . .
F4T F 0.5026(2) 0.46522(16) 0.18238(14) 0.0382(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 0.0000 0.0000 '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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
N2A C1A N1A 117.9(3) .
N2A C1A S1A 121.6(2) .
N1A C1A S1A 120.4(2) .
N1A C2A H2A1 109.5 .
N1A C2A H2A2 109.5 .
H2A1 C2A H2A2 109.5 .
N1A C2A H2A3 109.5 .
H2A1 C2A H2A3 109.5 .
H2A2 C2A H2A3 109.5 .
C1A N1A C2A 125.4(2) .
C1A N1A H1A 117.3 .
C2A N1A H1A 117.3 .
C1A N2A H2A4 120.0 .
C1A N2A H2A5 120.0 .
H2A4 N2A H2A5 120.0 .
O1C C1C C2C 109.1(3) .
O1C C1C H1C1 109.9 .
C2C C1C H1C1 109.9 .
O1C C1C H1C2 109.9 .
C2C C1C H1C2 109.9 .
H1C1 C1C H1C2 108.3 .
O2C C2C C1C 109.4(3) .
O2C C2C H2C1 109.8 .
C1C C2C H2C1 109.8 .
O2C C2C H2C2 109.8 .
C1C C2C H2C2 109.8 .
H2C1 C2C H2C2 108.2 .
O2C C3C C4C 108.7(3) .
O2C C3C H3C1 109.9 .
C4C C3C H3C1 109.9 .
O2C C3C H3C2 109.9 .
C4C C3C H3C2 109.9 .
H3C1 C3C H3C2 108.3 .
O3C C4C C3C 109.4(3) .
O3C C4C H4C1 109.8 .
C3C C4C H4C1 109.8 .
O3C C4C H4C2 109.8 .
C3C C4C H4C2 109.8 .
H4C1 C4C H4C2 108.2 .
O3C C5C C6C 114.1(3) .
O3C C5C H5C1 108.7 .
C6C C5C H5C1 108.7 .
O3C C5C H5C2 108.7 .
C6C C5C H5C2 108.7 .
H5C1 C5C H5C2 107.6 .
O1C C6C C5C 109.4(3) 2_566
O1C C6C H6C1 109.8 2_566
C5C C6C H6C1 109.8 .
O1C C6C H6C2 109.8 2_566
C5C C6C H6C2 109.8 .
H6C1 C6C H6C2 108.2 .
C6C O1C C1C 111.4(2) 2_566
C2C O2C C3C 112.5(2) .
C5C O3C C4C 112.9(3) .
O1D C1D C2D 109.0(3) .
O1D C1D H1D1 109.9 .
C2D C1D H1D1 109.9 .
O1D C1D H1D2 109.9 .
C2D C1D H1D2 109.9 .
H1D1 C1D H1D2 108.3 .
O2D C2D C1D 108.8(2) .
O2D C2D H2D1 109.9 .
C1D C2D H2D1 109.9 .
O2D C2D H2D2 109.9 .
C1D C2D H2D2 109.9 .
H2D1 C2D H2D2 108.3 .
O2D C3D C4D 109.1(2) .
O2D C3D H3D1 109.9 .
C4D C3D H3D1 109.9 .
O2D C3D H3D2 109.9 .
C4D C3D H3D2 109.9 .
H3D1 C3D H3D2 108.3 .
O3D C4D C3D 109.5(2) .
O3D C4D H4D1 109.8 .
C3D C4D H4D1 109.8 .
O3D C4D H4D2 109.8 .
C3D C4D H4D2 109.8 .
H4D1 C4D H4D2 108.2 .
O3D C5D C6D 109.5(2) .
O3D C5D H5D1 109.8 .
C6D C5D H5D1 109.8 .
O3D C5D H5D2 109.8 .
C6D C5D H5D2 109.8 .
H5D1 C5D H5D2 108.2 .
O1D C6D C5D 109.7(3) 2_576
O1D C6D H6D1 109.7 2_576
C5D C6D H6D1 109.7 .
O1D C6D H6D2 109.7 2_576
C5D C6D H6D2 109.7 .
H6D1 C6D H6D2 108.2 .
C6D O1D C1D 112.7(2) 2_576
C2D O2D C3D 111.7(2) .
C4D O3D C5D 111.2(2) .
C6S C1S C2S 117.1(3) .
C6S C1S Br1S 121.9(2) .
C2S C1S Br1S 120.8(2) .
F1S C2S C3S 119.1(3) .
F1S C2S C1S 119.4(3) .
C3S C2S C1S 121.5(3) .
F2S C3S C2S 119.4(3) .
F2S C3S C4S 119.2(3) .
C2S C3S C4S 121.4(3) .
C3S C4S C5S 117.0(3) .
C3S C4S Br2S 120.3(2) .
C5S C4S Br2S 122.7(2) .
F3S C5S C6S 119.3(3) .
F3S C5S C4S 119.3(3) .
C6S C5S C4S 121.4(3) .
F4S C6S C5S 118.9(3) .
F4S C6S C1S 119.5(3) .
C5S C6S C1S 121.6(3) .
C6T C1T C2T 117.0(3) .
C6T C1T Br1T 122.6(3) .
C2T C1T Br1T 120.4(2) .
F4T C2T C3T 118.9(3) .
F4T C2T C1T 119.5(3) .
C3T C2T C1T 121.5(3) .
F3T C3T C2T 119.3(3) .
F3T C3T C4T 119.5(3) .
C2T C3T C4T 121.2(3) .
C3T C4T C5T 117.7(3) .
C3T C4T Br2T 120.1(2) .
C5T C4T Br2T 122.1(3) .
F2T C5T C6T 119.6(3) .
F2T C5T C4T 119.7(3) .
C6T C5T C4T 120.7(3) .
F1T C6T C5T 118.7(3) .
F1T C6T C1T 119.5(3) .
C5T C6T C1T 121.8(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N2A 1.335(4) .
C1A N1A 1.338(3) .
C1A S1A 1.706(3) .
C2A N1A 1.456(4) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
N1A H1A 0.8800 .
N2A H2A4 0.8800 .
N2A H2A5 0.8800 .
C1C O1C 1.427(3) .
C1C C2C 1.492(5) .
C1C H1C1 0.9900 .
C1C H1C2 0.9900 .
C2C O2C 1.420(4) .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
C3C O2C 1.424(4) .
C3C C4C 1.487(5) .
C3C H3C1 0.9900 .
C3C H3C2 0.9900 .
C4C O3C 1.429(4) .
C4C H4C1 0.9900 .
C4C H4C2 0.9900 .
C5C O3C 1.422(4) .
C5C C6C 1.515(4) .
C5C H5C1 0.9900 .
C5C H5C2 0.9900 .
C6C O1C 1.409(4) 2_566
C6C H6C1 0.9900 .
C6C H6C2 0.9900 .
O1C C6C 1.409(4) 2_566
C1D O1D 1.424(4) .
C1D C2D 1.499(4) .
C1D H1D1 0.9900 .
C1D H1D2 0.9900 .
C2D O2D 1.426(3) .
C2D H2D1 0.9900 .
C2D H2D2 0.9900 .
C3D O2D 1.429(4) .
C3D C4D 1.501(4) .
C3D H3D1 0.9900 .
C3D H3D2 0.9900 .
C4D O3D 1.421(3) .
C4D H4D1 0.9900 .
C4D H4D2 0.9900 .
C5D O3D 1.425(3) .
C5D C6D 1.494(4) .
C5D H5D1 0.9900 .
C5D H5D2 0.9900 .
C6D O1D 1.415(4) 2_576
C6D H6D1 0.9900 .
C6D H6D2 0.9900 .
O1D C6D 1.414(4) 2_576
C1S C6S 1.386(4) .
C1S C2S 1.387(4) .
C1S Br1S 1.878(3) .
C2S F1S 1.341(3) .
C2S C3S 1.372(5) .
C3S F2S 1.337(3) .
C3S C4S 1.387(4) .
C4S C5S 1.394(4) .
C4S Br2S 1.867(3) .
C5S F3S 1.350(3) .
C5S C6S 1.367(5) .
C6S F4S 1.344(3) .
C1T C6T 1.384(5) .
C1T C2T 1.390(4) .
C1T Br1T 1.876(3) .
C2T F4T 1.347(4) .
C2T C3T 1.363(5) .
C3T F3T 1.342(3) .
C3T C4T 1.384(4) .
C4T C5T 1.386(4) .
C4T Br2T 1.875(3) .
C5T F2T 1.343(4) .
C5T C6T 1.371(5) .
C6T F1T 1.350(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_4
N2A C1A N1A C2A 1.1(5) .
S1A C1A N1A C2A 179.9(2) .
O1C C1C C2C O2C -65.7(3) .
O2C C3C C4C O3C -59.2(3) .
O3C C5C C6C O1C -67.9(4) 2_566
C2C C1C O1C C6C 176.9(3) 2_566
C1C C2C O2C C3C -162.3(2) .
C4C C3C O2C C2C -175.7(3) .
C6C C5C O3C C4C -75.5(3) .
C3C C4C O3C C5C -179.9(2) .
O1D C1D C2D O2D 74.1(3) .
O2D C3D C4D O3D -70.8(3) .
O3D C5D C6D O1D 70.5(3) 2_576
C2D C1D O1D C6D -175.4(2) 2_576
C1D C2D O2D C3D 180.0(2) .
C4D C3D O2D C2D 164.6(2) .
C3D C4D O3D C5D -179.6(2) .
C6D C5D O3D C4D -174.4(2) .
C6S C1S C2S F1S 178.8(3) .
Br1S C1S C2S F1S 3.4(5) .
C6S C1S C2S C3S -0.1(5) .
Br1S C1S C2S C3S -175.5(3) .
F1S C2S C3S F2S 0.9(5) .
C1S C2S C3S F2S 179.9(3) .
F1S C2S C3S C4S -179.0(3) .
C1S C2S C3S C4S 0.0(6) .
F2S C3S C4S C5S -179.3(3) .
C2S C3S C4S C5S 0.6(5) .
F2S C3S C4S Br2S 1.2(5) .
C2S C3S C4S Br2S -178.8(3) .
C3S C4S C5S F3S 180.0(3) .
Br2S C4S C5S F3S -0.5(5) .
C3S C4S C5S C6S -1.1(5) .
Br2S C4S C5S C6S 178.3(3) .
F3S C5S C6S F4S -0.9(5) .
C4S C5S C6S F4S -179.8(3) .
F3S C5S C6S C1S 179.9(3) .
C4S C5S C6S C1S 1.0(5) .
C2S C1S C6S F4S -179.6(3) .
Br1S C1S C6S F4S -4.2(4) .
C2S C1S C6S C5S -0.4(5) .
Br1S C1S C6S C5S 175.0(3) .
C6T C1T C2T F4T -179.5(3) .
Br1T C1T C2T F4T -2.3(4) .
C6T C1T C2T C3T -0.3(5) .
Br1T C1T C2T C3T 177.0(2) .
F4T C2T C3T F3T -1.7(5) .
C1T C2T C3T F3T 179.1(3) .
F4T C2T C3T C4T 177.9(3) .
C1T C2T C3T C4T -1.4(5) .
F3T C3T C4T C5T -178.4(3) .
C2T C3T C4T C5T 2.1(5) .
F3T C3T C4T Br2T 3.2(4) .
C2T C3T C4T Br2T -176.3(2) .
C3T C4T C5T F2T 178.7(3) .
Br2T C4T C5T F2T -2.9(5) .
C3T C4T C5T C6T -1.1(5) .
Br2T C4T C5T C6T 177.2(2) .
F2T C5T C6T F1T 0.6(5) .
C4T C5T C6T F1T -179.6(3) .
F2T C5T C6T C1T 179.7(3) .
C4T C5T C6T C1T -0.5(5) .
C2T C1T C6T F1T -179.7(3) .
Br1T C1T C6T F1T 3.1(5) .
C2T C1T C6T C5T 1.2(5) .
Br1T C1T C6T C5T -176.0(3) .
