#------------------------------------------------------------------------------
#$Date: 2019-11-25 12:12:36 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/03/4130374.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_4130374
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 F5 I), C H4 N2 S'
_chemical_formula_sum            'C25 H28 F10 I2 N2 O6 S'
_chemical_formula_weight         928.35
_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                106.088(3)
_cell_angle_beta                 99.072(3)
_cell_angle_gamma                97.208(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6090(3)
_cell_length_b                   11.7874(4)
_cell_length_c                   15.6613(6)
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      28.8860
_cell_measurement_theta_min      3.7350
_cell_volume                     1656.12(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11817
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         29.416
_diffrn_reflns_theta_min         2.984
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over a
 multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0304
_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)+(0.0103P)²+0.8373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6393
_reflns_number_total             7564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b02854_si_002.cif
_cod_data_source_block           A_C_1-2_123K
_cod_original_cell_volume        1656.12(10)
_cod_database_code               4130374
_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   0.643
_shelx_estimated_absorpt_t_max   0.826
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.1279(3) 0.2426(2) 0.49947(17) 0.0222(6) Uani 1 1 d . . . . .
N1A N 0.0453(2) 0.1362(2) 0.46142(15) 0.0260(5) Uani 1 1 d . . . . .
H1A1 H -0.0477 0.1284 0.4586 0.031 Uiso 1 1 calc R U . . .
H1A2 H 0.0834 0.0731 0.4389 0.031 Uiso 1 1 calc R U . . .
N2A N 0.0697(2) 0.3369(2) 0.53306(17) 0.0314(6) Uani 1 1 d . . . . .
H2A1 H -0.0234 0.3285 0.5300 0.038 Uiso 1 1 calc R U . . .
H2A2 H 0.1242 0.4081 0.5585 0.038 Uiso 1 1 calc R U . . .
S1A S 0.31050(7) 0.26023(6) 0.50361(5) 0.02352(15) Uani 1 1 d . . . . .
C1C C 0.0818(3) 0.1141(3) 0.7365(2) 0.0373(8) Uani 1 1 d D U . . .
H1C1 H 0.1453 0.1666 0.7935 0.045 Uiso 1 1 calc R U . . .
H1C2 H 0.0387 0.0403 0.7479 0.045 Uiso 1 1 calc R U . . .
C2C C 0.2776(3) 0.0292(3) 0.6937(2) 0.0350(7) Uani 1 1 d D U . . .
H2C1 H 0.2410 -0.0444 0.7080 0.042 Uiso 1 1 calc R U . . .
H2C2 H 0.3434 0.0846 0.7486 0.042 Uiso 1 1 calc R U . . .
C3C C 0.3546(3) -0.0015(3) 0.6186(2) 0.0355(7) Uani 1 1 d D U . . .
H3C1 H 0.3805 0.0704 0.5995 0.043 Uiso 0.650(7) 1 calc R U P A 1
H3C2 H 0.4440 -0.0283 0.6391 0.043 Uiso 0.650(7) 1 calc R U P A 1
H3C3 H 0.3826 0.0706 0.6002 0.043 Uiso 0.350(7) 1 calc R U P A 2
H3C4 H 0.4426 -0.0309 0.6382 0.043 Uiso 0.350(7) 1 calc R U P A 2
C4C C 0.3372(5) -0.0916(5) 0.4689(3) 0.0273(11) Uani 0.650(7) 1 d D U P A 1
H4C1 H 0.4289 -0.1211 0.4766 0.033 Uiso 0.650(7) 1 calc R U P A 1
H4C2 H 0.3570 -0.0088 0.4651 0.033 Uiso 0.650(7) 1 calc R U P A 1
C5C C 0.2372(4) -0.1709(4) 0.3858(3) 0.0256(11) Uani 0.650(7) 1 d D U P A 1
H5C1 H 0.2871 -0.1924 0.3344 0.031 Uiso 0.650(7) 1 calc R U P A 1
H5C2 H 0.1935 -0.2455 0.3960 0.031 Uiso 0.650(7) 1 calc R U P A 1
C6C C 0.0318(3) -0.1765(3) 0.2923(2) 0.0429(8) Uani 1 1 d D U . . .
H6C1 H -0.0111 -0.2477 0.3072 0.051 Uiso 0.650(7) 1 calc R U P A 1
H6C2 H 0.0825 -0.2044 0.2421 0.051 Uiso 0.650(7) 1 calc R U P A 1
H6C3 H -0.0091 -0.2427 0.3134 0.051 Uiso 0.350(7) 1 calc R U P A 2
H6C4 H 0.0772 -0.2110 0.2407 0.051 Uiso 0.350(7) 1 calc R U P A 2
O1C O 0.16231(19) 0.08427(17) 0.66771(13) 0.0280(4) Uani 1 1 d D U . . .
O2C O 0.2672(10) -0.0939(11) 0.5442(4) 0.0346(6) Uani 0.650(7) 1 d D U P A 1
O3C O 0.1291(9) -0.0992(7) 0.3683(8) 0.0379(11) Uani 0.650(7) 1 d D U P A 1
C4C' C 0.3061(10) -0.1550(9) 0.4628(5) 0.028(2) Uani 0.350(7) 1 d D U P A 2
H4C3 H 0.2498 -0.2374 0.4383 0.034 Uiso 0.350(7) 1 calc R U P A 2
H4C4 H 0.4085 -0.1610 0.4774 0.034 Uiso 0.350(7) 1 calc R U P A 2
C5C' C 0.2847(8) -0.0918(8) 0.3939(5) 0.027(2) Uani 0.350(7) 1 d D U P A 2
H5C3 H 0.3370 -0.0081 0.4197 0.033 Uiso 0.350(7) 1 calc R U P A 2
H5C4 H 0.3247 -0.1317 0.3411 0.033 Uiso 0.350(7) 1 calc R U P A 2
O2C' O 0.2625(19) -0.093(2) 0.5439(7) 0.0346(6) Uani 0.350(7) 1 d D U P A 2
O3C' O 0.1357(15) -0.0914(13) 0.3642(14) 0.0379(11) Uani 0.350(7) 1 d D U P A 2
C1D C 0.1043(3) 0.6243(3) 0.7520(2) 0.0361(7) Uani 1 1 d . . . . .
H1D1 H 0.0490 0.6867 0.7423 0.043 Uiso 1 1 calc R U . . .
H1D2 H 0.1742 0.6587 0.8102 0.043 Uiso 1 1 calc R U . . .
C2D C 0.2573(3) 0.6875(3) 0.6643(2) 0.0359(8) Uani 1 1 d . . . . .
H2D1 H 0.3272 0.7349 0.7203 0.043 Uiso 1 1 calc R U . . .
H2D2 H 0.1921 0.7401 0.6477 0.043 Uiso 1 1 calc R U . . .
C3D C 0.3338(3) 0.6431(3) 0.5896(2) 0.0358(8) Uani 1 1 d . . . . .
H3D1 H 0.3966 0.7112 0.5819 0.043 Uiso 1 1 calc R U . . .
H3D2 H 0.3943 0.5865 0.6046 0.043 Uiso 1 1 calc R U . . .
C4D C 0.3003(3) 0.5401(3) 0.4339(2) 0.0333(7) Uani 1 1 d . . . . .
H4D1 H 0.3693 0.4902 0.4503 0.040 Uiso 1 1 calc R U . . .
H4D2 H 0.3537 0.6082 0.4201 0.040 Uiso 1 1 calc R U . . .
C5D C 0.1896(3) 0.4670(3) 0.3526(2) 0.0289(7) Uani 1 1 d . . . . .
H5D1 H 0.2364 0.4311 0.3022 0.035 Uiso 1 1 calc R U . . .
H5D2 H 0.1333 0.4011 0.3673 0.035 Uiso 1 1 calc R U . . .
C6D C -0.0051(3) 0.4822(3) 0.2445(2) 0.0380(8) Uani 1 1 d . . . . .
H6D1 H 0.0466 0.4557 0.1947 0.046 Uiso 1 1 calc R U . . .
H6D2 H -0.0630 0.5405 0.2297 0.046 Uiso 1 1 calc R U . . .
O1D O 0.1776(2) 0.58817(17) 0.67989(14) 0.0300(5) Uani 1 1 d . . . . .
O2D O 0.23143(18) 0.58397(17) 0.50747(13) 0.0273(4) Uani 1 1 d . . . . .
O3D O 0.0975(2) 0.54186(17) 0.32613(13) 0.0288(5) Uani 1 1 d . . . . .
C1S C 0.2631(3) 0.0889(3) 0.14953(19) 0.0280(6) Uani 1 1 d . . . . .
C2S C 0.3330(3) -0.0014(3) 0.1096(2) 0.0372(8) Uani 1 1 d . . . . .
C3S C 0.3120(4) -0.0500(3) 0.0172(2) 0.0444(9) Uani 1 1 d . . . . .
C4S C 0.2212(4) -0.0091(3) -0.0390(2) 0.0424(8) Uani 1 1 d . . . . .
C5S C 0.1519(3) 0.0820(3) -0.0018(2) 0.0407(8) Uani 1 1 d . . . . .
C6S C 0.1736(3) 0.1288(3) 0.0907(2) 0.0346(7) Uani 1 1 d . . . . .
F1S F 0.4236(2) -0.04385(19) 0.16237(13) 0.0595(6) Uani 1 1 d . . . . .
F2S F 0.3818(3) -0.1375(2) -0.01957(15) 0.0740(8) Uani 1 1 d . . . . .
F3S F 0.2003(3) -0.0560(2) -0.12931(13) 0.0644(6) Uani 1 1 d . . . . .
F4S F 0.0633(2) 0.1242(2) -0.05614(14) 0.0640(6) Uani 1 1 d . . . . .
F5S F 0.1026(2) 0.21782(19) 0.12419(13) 0.0555(6) Uani 1 1 d . . . . .
I1S I 0.28712(2) 0.15667(2) 0.29107(2) 0.02635(6) Uani 1 1 d . . . . .
C1T C 0.5681(3) 0.4533(3) 0.84905(19) 0.0299(7) Uani 1 1 d . . . . .
C2T C 0.6711(4) 0.3979(3) 0.8845(2) 0.0399(8) Uani 1 1 d . . . . .
C3T C 0.7582(4) 0.4517(3) 0.9694(2) 0.0471(9) Uani 1 1 d . . . . .
C4T C 0.7420(4) 0.5617(3) 1.0206(2) 0.0425(9) Uani 1 1 d . . . . .
C5T C 0.6399(3) 0.6192(3) 0.9884(2) 0.0376(8) Uani 1 1 d . . . . .
C6T C 0.5545(3) 0.5645(3) 0.9028(2) 0.0323(7) Uani 1 1 d . . . . .
F1T F 0.6910(2) 0.29047(19) 0.83640(13) 0.0611(7) Uani 1 1 d . . . . .
F2T F 0.8579(3) 0.3953(2) 1.00170(15) 0.0815(9) Uani 1 1 d . . . . .
F3T F 0.8249(2) 0.6140(2) 1.10320(13) 0.0650(7) Uani 1 1 d . . . . .
F4T F 0.6229(2) 0.72640(17) 1.03906(13) 0.0558(6) Uani 1 1 d . . . . .
F5T F 0.4565(2) 0.62396(17) 0.87350(13) 0.0516(6) Uani 1 1 d . . . . .
I1T I 0.44353(2) 0.37444(2) 0.71783(2) 0.03011(6) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_3
N1A C1A N2A 119.6(2) . .
N1A C1A S1A 120.6(2) . .
N2A C1A S1A 119.8(2) . .
C1A N1A H1A1 120.0 . .
C1A N1A H1A2 120.0 . .
H1A1 N1A H1A2 120.0 . .
C1A N2A H2A1 120.0 . .
C1A N2A H2A2 120.0 . .
H2A1 N2A H2A2 120.0 . .
O1C C1C C6C 109.4(3) . 2_556
O1C C1C H1C1 109.8 . .
C6C C1C H1C1 109.8 2_556 .
O1C C1C H1C2 109.8 . .
C6C C1C H1C2 109.8 2_556 .
H1C1 C1C H1C2 108.2 . .
O1C C2C C3C 108.8(2) . .
O1C C2C H2C1 109.9 . .
C3C C2C H2C1 109.9 . .
O1C C2C H2C2 109.9 . .
C3C C2C H2C2 109.9 . .
H2C1 C2C H2C2 108.3 . .
O2C C3C C2C 110.0(3) . .
O2C' C3C C2C 108.7(5) . .
O2C C3C H3C1 109.7 . .
C2C C3C H3C1 109.7 . .
O2C C3C H3C2 109.7 . .
C2C C3C H3C2 109.7 . .
H3C1 C3C H3C2 108.2 . .
O2C' C3C H3C3 109.9 . .
C2C C3C H3C3 109.9 . .
O2C' C3C H3C4 109.9 . .
C2C C3C H3C4 109.9 . .
H3C3 C3C H3C4 108.3 . .
O2C C4C C5C 106.4(4) . .
O2C C4C H4C1 110.4 . .
C5C C4C H4C1 110.4 . .
O2C C4C H4C2 110.4 . .
C5C C4C H4C2 110.4 . .
H4C1 C4C H4C2 108.6 . .
O3C C5C C4C 104.0(4) . .
O3C C5C H5C1 111.0 . .
C4C C5C H5C1 111.0 . .
O3C C5C H5C2 111.0 . .
C4C C5C H5C2 111.0 . .
H5C1 C5C H5C2 109.0 . .
O3C C6C C1C 110.0(3) . 2_556
O3C' C6C C1C 108.1(5) . 2_556
O3C C6C H6C1 109.7 . .
C1C C6C H6C1 109.7 2_556 .
O3C C6C H6C2 109.7 . .
C1C C6C H6C2 109.7 2_556 .
H6C1 C6C H6C2 108.2 . .
O3C' C6C H6C3 110.1 . .
C1C C6C H6C3 110.1 2_556 .
O3C' C6C H6C4 110.1 . .
C1C C6C H6C4 110.1 2_556 .
H6C3 C6C H6C4 108.4 . .
C2C O1C C1C 111.8(2) . .
C3C O2C C4C 103.9(4) . .
C6C O3C C5C 103.6(4) . .
O2C' C4C' C5C' 110.8(11) . .
O2C' C4C' H4C3 109.5 . .
C5C' C4C' H4C3 109.5 . .
O2C' C4C' H4C4 109.5 . .
C5C' C4C' H4C4 109.5 . .
H4C3 C4C' H4C4 108.1 . .
O3C' C5C' C4C' 111.4(11) . .
O3C' C5C' H5C3 109.4 . .
C4C' C5C' H5C3 109.4 . .
O3C' C5C' H5C4 109.4 . .
C4C' C5C' H5C4 109.4 . .
H5C3 C5C' H5C4 108.0 . .
C3C O2C' C4C' 124.6(11) . .
C6C O3C' C5C' 129.8(10) . .
O1D C1D C6D 109.3(2) . 2_566
O1D C1D H1D1 109.8 . .
C6D C1D H1D1 109.8 2_566 .
O1D C1D H1D2 109.8 . .
C6D C1D H1D2 109.8 2_566 .
H1D1 C1D H1D2 108.3 . .
O1D C2D C3D 109.1(3) . .
O1D C2D H2D1 109.9 . .
C3D C2D H2D1 109.9 . .
O1D C2D H2D2 109.9 . .
C3D C2D H2D2 109.9 . .
H2D1 C2D H2D2 108.3 . .
O2D C3D C2D 109.3(2) . .
O2D C3D H3D1 109.8 . .
C2D C3D H3D1 109.8 . .
O2D C3D H3D2 109.8 . .
C2D C3D H3D2 109.8 . .
H3D1 C3D H3D2 108.3 . .
O2D C4D C5D 109.0(2) . .
O2D C4D H4D1 109.9 . .
C5D C4D H4D1 109.9 . .
O2D C4D H4D2 109.9 . .
C5D C4D H4D2 109.9 . .
H4D1 C4D H4D2 108.3 . .
O3D C5D C4D 109.2(2) . .
O3D C5D H5D1 109.8 . .
C4D C5D H5D1 109.8 . .
O3D C5D H5D2 109.8 . .
C4D C5D H5D2 109.8 . .
H5D1 C5D H5D2 108.3 . .
O3D C6D C1D 114.8(3) . 2_566
O3D C6D H6D1 108.6 . .
C1D C6D H6D1 108.6 2_566 .
O3D C6D H6D2 108.6 . .
C1D C6D H6D2 108.6 2_566 .
H6D1 C6D H6D2 107.5 . .
C2D O1D C1D 112.0(2) . .
C4D O2D C3D 111.2(2) . .
C5D O3D C6D 113.3(2) . .
C6S C1S C2S 115.9(3) . .
C6S C1S I1S 122.2(2) . .
C2S C1S I1S 121.9(2) . .
F1S C2S C3S 118.5(3) . .
F1S C2S C1S 119.5(3) . .
C3S C2S C1S 122.0(3) . .
F2S C3S C4S 119.0(3) . .
F2S C3S C2S 120.6(3) . .
C4S C3S C2S 120.4(3) . .
F3S C4S C3S 120.8(3) . .
F3S C4S C5S 120.1(3) . .
C3S C4S C5S 119.2(3) . .
F4S C5S C6S 120.6(3) . .
F4S C5S C4S 119.9(3) . .
C6S C5S C4S 119.5(3) . .
F5S C6S C5S 117.4(3) . .
F5S C6S C1S 119.6(3) . .
C5S C6S C1S 123.0(3) . .
C2T C1T C6T 116.8(3) . .
C2T C1T I1T 121.3(2) . .
C6T C1T I1T 121.9(2) . .
F1T C2T C1T 120.3(3) . .
F1T C2T C3T 118.0(3) . .
C1T C2T C3T 121.7(3) . .
F2T C3T C4T 120.0(3) . .
F2T C3T C2T 120.1(3) . .
C4T C3T C2T 119.9(3) . .
F3T C4T C3T 120.4(3) . .
F3T C4T C5T 119.3(3) . .
C3T C4T C5T 120.3(3) . .
F4T C5T C4T 120.2(3) . .
F4T C5T C6T 120.7(3) . .
C4T C5T C6T 119.0(3) . .
F5T C6T C1T 120.5(2) . .
F5T C6T C5T 117.2(3) . .
C1T C6T C5T 122.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.321(3) .
C1A N2A 1.323(3) .
C1A S1A 1.729(3) .
N1A H1A1 0.8800 .
N1A H1A2 0.8800 .
N2A H2A1 0.8800 .
N2A H2A2 0.8800 .
C1C O1C 1.416(3) .
C1C C6C 1.472(4) 2_556
C1C H1C1 0.9900 .
C1C H1C2 0.9900 .
C2C O1C 1.414(3) .
C2C C3C 1.472(4) .
C2C H2C1 0.9900 .
C2C H2C2 0.9900 .
C3C O2C 1.416(5) .
C3C O2C' 1.429(7) .
C3C H3C1 0.9900 .
C3C H3C2 0.9900 .
C3C H3C3 0.9900 .
C3C H3C4 0.9900 .
C4C O2C 1.453(6) .
C4C C5C 1.483(5) .
C4C H4C1 0.9900 .
C4C H4C2 0.9900 .
C5C O3C 1.459(5) .
C5C H5C1 0.9900 .
C5C H5C2 0.9900 .
C6C O3C 1.399(5) .
C6C O3C' 1.428(7) .
C6C C1C 1.472(4) 2_556
C6C H6C1 0.9900 .
C6C H6C2 0.9900 .
C6C H6C3 0.9900 .
C6C H6C4 0.9900 .
C4C' O2C' 1.434(7) .
C4C' C5C' 1.475(7) .
C4C' H4C3 0.9900 .
C4C' H4C4 0.9900 .
C5C' O3C' 1.435(7) .
C5C' H5C3 0.9900 .
C5C' H5C4 0.9900 .
C1D O1D 1.418(4) .
C1D C6D 1.498(5) 2_566
C1D H1D1 0.9900 .
C1D H1D2 0.9900 .
C2D O1D 1.417(4) .
C2D C3D 1.488(4) .
C2D H2D1 0.9900 .
C2D H2D2 0.9900 .
C3D O2D 1.428(3) .
C3D H3D1 0.9900 .
C3D H3D2 0.9900 .
C4D O2D 1.425(3) .
C4D C5D 1.493(4) .
C4D H4D1 0.9900 .
C4D H4D2 0.9900 .
C5D O3D 1.420(3) .
C5D H5D1 0.9900 .
C5D H5D2 0.9900 .
C6D O3D 1.425(3) .
C6D C1D 1.498(5) 2_566
C6D H6D1 0.9900 .
C6D H6D2 0.9900 .
C1S C6S 1.379(4) .
C1S C2S 1.385(4) .
C1S I1S 2.102(3) .
C2S F1S 1.342(3) .
C2S C3S 1.373(5) .
C3S F2S 1.345(4) .
C3S C4S 1.366(4) .
C4S F3S 1.340(4) .
C4S C5S 1.375(5) .
C5S F4S 1.345(3) .
C5S C6S 1.371(4) .
C6S F5S 1.353(3) .
C1T C2T 1.379(4) .
C1T C6T 1.382(4) .
C1T I1T 2.099(3) .
C2T F1T 1.336(4) .
C2T C3T 1.385(4) .
C3T F2T 1.345(3) .
C3T C4T 1.364(5) .
C4T F3T 1.341(3) .
C4T C5T 1.370(4) .
C5T F4T 1.338(3) .
C5T C6T 1.388(4) .
C6T F5T 1.341(3) .
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
O1C C2C C3C O2C -68.1(8) .
O1C C2C C3C O2C' -66.6(14) .
O2C C4C C5C O3C 76.8(11) .
C3C C2C O1C C1C 178.9(2) .
C6C C1C O1C C2C 177.1(2) 2_556
C2C C3C O2C C4C 164.7(7) .
C5C C4C O2C C3C -169.9(7) .
C1C C6C O3C C5C -177.4(7) 2_556
C4C C5C O3C C6C -177.4(7) .
O2C' C4C' C5C' O3C' -64.8(13) .
C2C C3C O2C' C4C' -172.2(19) .
C5C' C4C' O2C' C3C -90(3) .
C1C C6C O3C' C5C' -155(2) 2_556
C4C' C5C' O3C' C6C -89(3) .
O1D C2D C3D O2D 64.6(3) .
O2D C4D C5D O3D 63.5(3) .
C3D C2D O1D C1D 178.7(2) .
C6D C1D O1D C2D 171.3(2) 2_566
C5D C4D O2D C3D 173.4(2) .
C2D C3D O2D C4D 179.9(3) .
C4D C5D O3D C6D 175.2(3) .
C1D C6D O3D C5D 59.9(3) 2_566
C6S C1S C2S F1S 179.1(3) .
I1S C1S C2S F1S -2.9(4) .
C6S C1S C2S C3S -1.4(5) .
I1S C1S C2S C3S 176.7(3) .
F1S C2S C3S F2S -0.6(5) .
C1S C2S C3S F2S 179.8(3) .
F1S C2S C3S C4S -179.7(3) .
C1S C2S C3S C4S 0.7(6) .
F2S C3S C4S F3S 0.8(6) .
C2S C3S C4S F3S 179.9(3) .
F2S C3S C4S C5S -178.6(3) .
C2S C3S C4S C5S 0.5(6) .
F3S C4S C5S F4S -0.1(5) .
C3S C4S C5S F4S 179.3(3) .
F3S C4S C5S C6S 179.7(3) .
C3S C4S C5S C6S -1.0(6) .
F4S C5S C6S F5S 0.1(5) .
C4S C5S C6S F5S -179.6(3) .
F4S C5S C6S C1S 180.0(3) .
C4S C5S C6S C1S 0.2(6) .
C2S C1S C6S F5S -179.2(3) .
I1S C1S C6S F5S 2.8(4) .
C2S C1S C6S C5S 0.9(5) .
I1S C1S C6S C5S -177.1(3) .
C6T C1T C2T F1T -179.7(3) .
I1T C1T C2T F1T -1.9(5) .
C6T C1T C2T C3T -0.8(5) .
I1T C1T C2T C3T 177.0(3) .
F1T C2T C3T F2T -0.9(6) .
C1T C2T C3T F2T -179.8(3) .
F1T C2T C3T C4T 179.7(4) .
C1T C2T C3T C4T 0.8(6) .
F2T C3T C4T F3T -0.1(6) .
C2T C3T C4T F3T 179.4(4) .
F2T C3T C4T C5T -179.5(4) .
C2T C3T C4T C5T 0.0(6) .
F3T C4T C5T F4T -0.2(5) .
C3T C4T C5T F4T 179.2(4) .
F3T C4T C5T C6T 180.0(3) .
C3T C4T C5T C6T -0.6(6) .
C2T C1T C6T F5T -179.7(3) .
I1T C1T C6T F5T 2.5(4) .
C2T C1T C6T C5T 0.1(5) .
I1T C1T C6T C5T -177.7(3) .
F4T C5T C6T F5T 0.6(5) .
C4T C5T C6T F5T -179.6(3) .
F4T C5T C6T C1T -179.3(3) .
C4T C5T C6T C1T 0.5(5) .
