#------------------------------------------------------------------------------
#$Date: 2019-11-25 12:12:36 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/03/4130387.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_4130387
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         'C4 F8 I2, C12 H24 O6, C2 H6 N2 S'
_chemical_formula_sum            'C18 H30 F8 I2 N2 O6 S'
_chemical_formula_weight         808.30
_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                94.8419(6)
_cell_angle_beta                 105.9162(4)
_cell_angle_gamma                93.9121(6)
_cell_formula_units_Z            2
_cell_length_a                   9.78810(10)
_cell_length_b                   12.68170(10)
_cell_length_c                   13.57470(10)
_cell_measurement_reflns_used    6933
_cell_measurement_temperature    253.0(1)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      0.407
_cell_volume                     1607.29(2)
_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    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      253.0(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28652
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         27.353
_diffrn_reflns_theta_min         2.130
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.646
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2015)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7135
_refine_ls_number_restraints     1639
_refine_ls_restrained_S_all      15.886
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0324
_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)+(0.0224P)²+1.5991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5996
_reflns_number_total             7135
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b02854_si_002.cif
_cod_data_source_block           A_D_5_253K
_cod_database_code               4130387
_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   0.344
_shelx_estimated_absorpt_t_max   0.858
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 0.7994(3) 0.27352(19) 0.98643(19) 0.0382(5) Uani 1 1 d . . . . .
C2A C 1.0014(3) 0.1641(2) 1.0222(3) 0.0644(9) Uani 1 1 d . . . . .
H2A1 H 1.0123 0.1580 0.9538 0.097 Uiso 1 1 calc R U . . .
H2A2 H 1.0199 0.0984 1.0515 0.097 Uiso 1 1 calc R U . . .
H2A3 H 1.0677 0.2205 1.0641 0.097 Uiso 1 1 calc R U . . .
N1A N 0.8565(2) 0.18728(17) 1.01794(19) 0.0492(6) Uani 1 1 d . . . . .
H1A H 0.8041 0.1409 1.0376 0.059 Uiso 1 1 calc R U . . .
N2A N 0.8768(2) 0.34757(18) 0.9583(2) 0.0540(6) Uani 1 1 d . . . . .
H2A4 H 0.9641 0.3393 0.9607 0.065 Uiso 1 1 calc R U . . .
H2A5 H 0.8402 0.4043 0.9376 0.065 Uiso 1 1 calc R U . . .
S1A S 0.62426(7) 0.28926(6) 0.98317(5) 0.04512(16) Uani 1 1 d . . . . .
C1C C 0.8642(4) 0.5665(3) 0.7662(3) 0.0699(9) Uani 1 1 d . . . . .
H1C1 H 0.8338 0.5767 0.6937 0.084 Uiso 1 1 calc R U . . .
H1C2 H 0.9445 0.6183 0.8001 0.084 Uiso 1 1 calc R U . . .
C2C C 0.7447(4) 0.5818(3) 0.8127(3) 0.0644(8) Uani 1 1 d . . . . .
H2C1 H 0.7138 0.6523 0.8035 0.077 Uiso 1 1 calc R U . . .
H2C2 H 0.6644 0.5300 0.7789 0.077 Uiso 1 1 calc R U . . .
C3C C 0.6881(3) 0.5935(2) 0.9718(3) 0.0587(8) Uani 1 1 d . . . . .
H3C1 H 0.6019 0.5457 0.9432 0.070 Uiso 1 1 calc R U . . .
H3C2 H 0.6637 0.6657 0.9636 0.070 Uiso 1 1 calc R U . . .
C4C C 0.7480(3) 0.5814(2) 1.0825(3) 0.0572(8) Uani 1 1 d . . . . .
H4C1 H 0.6762 0.5919 1.1186 0.069 Uiso 1 1 calc R U . . .
H4C2 H 0.7777 0.5105 1.0907 0.069 Uiso 1 1 calc R U . . .
C5C C 0.9269(4) 0.6621(3) 1.2323(3) 0.0725(10) Uani 1 1 d . . . . .
H5C1 H 0.8539 0.6785 1.2656 0.087 Uiso 1 1 calc R U . . .
H5C2 H 1.0026 0.7198 1.2543 0.087 Uiso 1 1 calc R U . . .
C6C C 0.9861(4) 0.5623(3) 1.2685(3) 0.0723(9) Uani 1 1 d . . . . .
H6C1 H 1.0250 0.5714 1.3429 0.087 Uiso 1 1 calc R U . . .
H6C2 H 0.9107 0.5043 1.2504 0.087 Uiso 1 1 calc R U . . .
O1C O 0.9055(2) 0.46235(18) 0.77786(18) 0.0620(5) Uani 1 1 d . . . . .
O2C O 0.7912(2) 0.56955(15) 0.91869(16) 0.0521(5) Uani 1 1 d . . . . .
O3C O 0.8670(2) 0.65843(16) 1.12400(18) 0.0582(5) Uani 1 1 d . . . . .
C1D C 0.9071(5) -0.0131(4) 0.7193(3) 0.0925(13) Uani 1 1 d . . . . .
H1D1 H 0.9125 -0.0894 0.7138 0.111 Uiso 1 1 calc R U . . .
H1D2 H 0.9104 0.0119 0.6543 0.111 Uiso 1 1 calc R U . . .
C2D C 0.7701(4) 0.0118(4) 0.7415(3) 0.0887(12) Uani 1 1 d . . . . .
H2D1 H 0.7705 0.0879 0.7571 0.106 Uiso 1 1 calc R U . . .
H2D2 H 0.6900 -0.0121 0.6818 0.106 Uiso 1 1 calc R U . . .
C3D C 0.6305(3) -0.0224(3) 0.8534(3) 0.0666(9) Uani 1 1 d . . . . .
H3D1 H 0.5481 -0.0490 0.7963 0.080 Uiso 1 1 calc R U . . .
H3D2 H 0.6268 0.0533 0.8685 0.080 Uiso 1 1 calc R U . . .
C4D C 0.6278(3) -0.0774(3) 0.9452(3) 0.0668(9) Uani 1 1 d . . . . .
H4D1 H 0.5321 -0.0814 0.9531 0.080 Uiso 1 1 calc R U . . .
H4D2 H 0.6534 -0.1494 0.9357 0.080 Uiso 1 1 calc R U . . .
C5D C 0.7302(4) -0.0744(3) 1.1237(3) 0.0726(10) Uani 1 1 d . . . . .
H5D1 H 0.7515 -0.1471 1.1119 0.087 Uiso 1 1 calc R U . . .
H5D2 H 0.6382 -0.0758 1.1378 0.087 Uiso 1 1 calc R U . . .
C6D C 0.8417(4) -0.0183(3) 1.2136(3) 0.0766(10) Uani 1 1 d . . . . .
H6D1 H 0.8312 0.0574 1.2180 0.092 Uiso 1 1 calc R U . . .
H6D2 H 0.8318 -0.0444 1.2766 0.092 Uiso 1 1 calc R U . . .
O1D O 1.0219(3) 0.0364(2) 0.7984(2) 0.0747(7) Uani 1 1 d . . . . .
O2D O 0.7570(2) -0.0408(2) 0.8265(2) 0.0748(7) Uani 1 1 d . . . . .
O3D O 0.7248(2) -0.02223(16) 1.03538(19) 0.0631(6) Uani 1 1 d . . . . .
C1S C 0.4788(9) 0.2310(7) 0.5754(9) 0.072(2) Uani 0.323(3) 1 d D U P A 1
C2S C 0.5980(8) 0.2950(7) 0.5387(6) 0.0656(8) Uani 0.323(3) 1 d D U P A 1
C3S C 0.5828(8) 0.2713(6) 0.4223(6) 0.0638(8) Uani 0.323(3) 1 d D U P A 1
C4S C 0.6997(9) 0.3374(7) 0.3849(8) 0.075(2) Uani 0.323(3) 1 d D U P A 1
F1S F 0.4886(12) 0.1262(7) 0.5495(8) 0.096(3) Uani 0.323(3) 1 d D U P A 1
F2S F 0.3526(8) 0.2663(9) 0.5249(7) 0.074(2) Uani 0.323(3) 1 d D U P A 1
F3S F 0.7245(9) 0.2677(8) 0.5929(8) 0.065(2) Uani 0.323(3) 1 d D U P A 1
F4S F 0.5931(11) 0.3990(6) 0.5635(8) 0.082(2) Uani 0.323(3) 1 d D U P A 1
F5S F 0.5955(11) 0.1685(6) 0.3990(6) 0.080(2) Uani 0.323(3) 1 d D U P A 1
F6S F 0.4545(7) 0.2935(9) 0.3676(5) 0.074(2) Uani 0.323(3) 1 d D U P A 1
F7S F 0.8272(9) 0.3031(10) 0.4370(10) 0.085(3) Uani 0.323(3) 1 d D U P A 1
F8S F 0.6849(14) 0.4412(6) 0.4059(7) 0.109(3) Uani 0.323(3) 1 d D U P A 1
C1S' C 0.4591(10) 0.2880(8) 0.5741(10) 0.070(2) Uani 0.261(3) 1 d D U P A 2
C2S' C 0.5962(9) 0.2754(7) 0.5342(7) 0.0656(8) Uani 0.261(3) 1 d D U P A 2
C3S' C 0.5731(9) 0.2903(7) 0.4190(6) 0.0638(8) Uani 0.261(3) 1 d D U P A 2
C4S' C 0.7107(10) 0.2673(8) 0.3819(9) 0.073(2) Uani 0.261(3) 1 d D U P A 2
F1S' F 0.3638(11) 0.2045(10) 0.5220(8) 0.074(3) Uani 0.261(3) 1 d D U P A 2
F2S' F 0.4137(13) 0.3838(9) 0.5516(9) 0.094(3) Uani 0.261(3) 1 d D U P A 2
F3S' F 0.6388(13) 0.1800(8) 0.5541(8) 0.084(2) Uani 0.261(3) 1 d D U P A 2
F4S' F 0.6984(11) 0.3489(10) 0.5908(7) 0.081(3) Uani 0.261(3) 1 d D U P A 2
F5S' F 0.4623(9) 0.2254(9) 0.3608(7) 0.062(2) Uani 0.261(3) 1 d D U P A 2
F6S' F 0.5497(12) 0.3909(7) 0.4025(8) 0.077(2) Uani 0.261(3) 1 d D U P A 2
F7S' F 0.7330(13) 0.1645(8) 0.3958(7) 0.093(3) Uani 0.261(3) 1 d D U P A 2
F8S' F 0.8144(12) 0.3447(11) 0.4385(13) 0.080(3) Uani 0.261(3) 1 d D U P A 2
C1S" C 0.4661(8) 0.2602(6) 0.5739(8) 0.071(2) Uani 0.416(3) 1 d D U P A 3
C2S" C 0.6040(7) 0.2897(6) 0.5394(5) 0.0656(8) Uani 0.416(3) 1 d D U P A 3
C3S" C 0.5798(7) 0.2827(5) 0.4212(5) 0.0638(8) Uani 0.416(3) 1 d D U P A 3
C4S" C 0.7188(8) 0.3042(6) 0.3854(8) 0.081(2) Uani 0.416(3) 1 d D U P A 3
F1S" F 0.4182(9) 0.1574(6) 0.5353(5) 0.0787(19) Uani 0.416(3) 1 d D U P A 3
F2S" F 0.3668(7) 0.3263(7) 0.5341(5) 0.0731(18) Uani 0.416(3) 1 d D U P A 3
F3S" F 0.7027(8) 0.2257(6) 0.5796(6) 0.0646(19) Uani 0.416(3) 1 d D U P A 3
F4S" F 0.6516(8) 0.3908(5) 0.5795(5) 0.0628(17) Uani 0.416(3) 1 d D U P A 3
F5S" F 0.5199(10) 0.1862(6) 0.3784(5) 0.0776(19) Uani 0.416(3) 1 d D U P A 3
F6S" F 0.4911(8) 0.3545(7) 0.3836(5) 0.0743(18) Uani 0.416(3) 1 d D U P A 3
F7S" F 0.8093(8) 0.2304(9) 0.4219(5) 0.096(2) Uani 0.416(3) 1 d D U P A 3
F8S" F 0.7793(9) 0.4022(7) 0.4307(5) 0.090(2) Uani 0.416(3) 1 d D U P A 3
I1S I 0.51876(2) 0.27350(2) 0.74008(2) 0.06693(9) Uani 1 1 d D U . . .
I2S I 0.66882(2) 0.29626(2) 0.21965(2) 0.06152(9) Uani 1 1 d D U . . .
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 119.4(2) . .
N1A C1A S1A 119.97(19) . .
N2A C1A S1A 120.6(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 125.0(2) . .
C1A N1A H1A 117.5 . .
C2A N1A H1A 117.5 . .
C1A N2A H2A4 120.0 . .
C1A N2A H2A5 120.0 . .
H2A4 N2A H2A5 120.0 . .
O1C C1C C2C 109.2(3) . .
O1C C1C H1C1 109.8 . .
C2C C1C H1C1 109.8 . .
O1C C1C H1C2 109.8 . .
C2C C1C H1C2 109.8 . .
H1C1 C1C H1C2 108.3 . .
O2C C2C C1C 109.3(3) . .
O2C C2C H2C1 109.8 . .
C1C C2C H2C1 109.8 . .
O2C C2C H2C2 109.8 . .
C1C C2C H2C2 109.8 . .
H2C1 C2C H2C2 108.3 . .
O2C C3C C4C 109.2(2) . .
O2C C3C H3C1 109.8 . .
C4C C3C H3C1 109.8 . .
O2C C3C H3C2 109.8 . .
C4C C3C H3C2 109.8 . .
H3C1 C3C H3C2 108.3 . .
O3C C4C C3C 108.4(3) . .
O3C C4C H4C1 110.0 . .
C3C C4C H4C1 110.0 . .
O3C C4C H4C2 110.0 . .
C3C C4C H4C2 110.0 . .
H4C1 C4C H4C2 108.4 . .
O3C C5C C6C 114.9(3) . .
O3C C5C H5C1 108.5 . .
C6C C5C H5C1 108.5 . .
O3C C5C H5C2 108.5 . .
C6C C5C H5C2 108.5 . .
H5C1 C5C H5C2 107.5 . .
O1C C6C C5C 109.6(3) 2_767 .
O1C C6C H6C1 109.8 2_767 .
C5C C6C H6C1 109.8 . .
O1C C6C H6C2 109.8 2_767 .
C5C C6C H6C2 109.8 . .
H6C1 C6C H6C2 108.2 . .
C6C O1C C1C 113.7(3) 2_767 .
C2C O2C C3C 113.2(2) . .
C5C O3C C4C 114.3(3) . .
O1D C1D C2D 109.4(4) . .
O1D C1D H1D1 109.8 . .
C2D C1D H1D1 109.8 . .
O1D C1D H1D2 109.8 . .
C2D C1D H1D2 109.8 . .
H1D1 C1D H1D2 108.2 . .
O2D C2D C1D 108.6(4) . .
O2D C2D H2D1 110.0 . .
C1D C2D H2D1 110.0 . .
O2D C2D H2D2 110.0 . .
C1D C2D H2D2 110.0 . .
H2D1 C2D H2D2 108.4 . .
O2D C3D C4D 109.2(3) . .
O2D C3D H3D1 109.8 . .
C4D C3D H3D1 109.8 . .
O2D C3D H3D2 109.8 . .
C4D C3D H3D2 109.8 . .
H3D1 C3D H3D2 108.3 . .
O3D C4D C3D 110.6(3) . .
O3D C4D H4D1 109.5 . .
C3D C4D H4D1 109.5 . .
O3D C4D H4D2 109.5 . .
C3D C4D H4D2 109.5 . .
H4D1 C4D H4D2 108.1 . .
O3D C5D C6D 110.1(3) . .
O3D C5D H5D1 109.6 . .
C6D C5D H5D1 109.7 . .
O3D C5D H5D2 109.6 . .
C6D C5D H5D2 109.6 . .
H5D1 C5D H5D2 108.2 . .
O1D C6D C5D 108.9(3) 2_757 .
O1D C6D H6D1 109.9 2_757 .
C5D C6D H6D1 109.9 . .
O1D C6D H6D2 109.9 2_757 .
C5D C6D H6D2 109.9 . .
H6D1 C6D H6D2 108.3 . .
C1D O1D C6D 114.8(3) . 2_757
C2D O2D C3D 112.9(3) . .
C5D O3D C4D 112.4(3) . .
F1S C1S F2S 113.9(9) . .
F1S C1S C2S 106.0(7) . .
F2S C1S C2S 105.7(7) . .
F1S C1S I1S 113.7(7) . .
F2S C1S I1S 109.0(7) . .
C2S C1S I1S 108.2(6) . .
F3S C2S F4S 108.0(7) . .
F3S C2S C3S 109.2(6) . .
F4S C2S C3S 110.7(7) . .
F3S C2S C1S 107.1(7) . .
F4S C2S C1S 108.1(7) . .
C3S C2S C1S 113.6(6) . .
F6S C3S F5S 108.3(7) . .
F6S C3S C2S 109.7(6) . .
F5S C3S C2S 110.4(6) . .
F6S C3S C4S 107.9(6) . .
F5S C3S C4S 106.7(6) . .
C2S C3S C4S 113.6(6) . .
F8S C4S F7S 115.7(9) . .
F8S C4S C3S 107.0(7) . .
F7S C4S C3S 104.6(7) . .
F8S C4S I2S 111.1(6) . .
F7S C4S I2S 107.9(8) . .
C3S C4S I2S 110.3(5) . .
F2S' C1S' F1S' 113.2(10) . .
F2S' C1S' C2S' 107.3(8) . .
F1S' C1S' C2S' 104.6(7) . .
F2S' C1S' I1S 112.6(8) . .
F1S' C1S' I1S 110.2(8) . .
C2S' C1S' I1S 108.4(6) . .
F3S' C2S' F4S' 108.1(8) . .
F3S' C2S' C3S' 111.0(7) . .
F4S' C2S' C3S' 108.7(7) . .
F3S' C2S' C1S' 107.3(7) . .
F4S' C2S' C1S' 107.0(7) . .
C3S' C2S' C1S' 114.5(7) . .
F5S' C3S' F6S' 109.3(8) . .
F5S' C3S' C2S' 110.3(7) . .
F6S' C3S' C2S' 110.6(7) . .
F5S' C3S' C4S' 108.6(7) . .
F6S' C3S' C4S' 106.0(7) . .
C2S' C3S' C4S' 111.9(7) . .
F7S' C4S' F8S' 117.7(10) . .
F7S' C4S' C3S' 106.4(7) . .
F8S' C4S' C3S' 104.2(8) . .
F7S' C4S' I2S 112.1(7) . .
F8S' C4S' I2S 107.1(9) . .
C3S' C4S' I2S 108.7(6) . .
F2S" C1S" F1S" 110.4(7) . .
F2S" C1S" C2S" 108.3(6) . .
F1S" C1S" C2S" 107.5(6) . .
F2S" C1S" I1S 111.4(6) . .
F1S" C1S" I1S 109.3(5) . .
C2S" C1S" I1S 109.9(5) . .
F3S" C2S" F4S" 109.0(6) . .
F3S" C2S" C3S" 109.3(6) . .
F4S" C2S" C3S" 108.3(5) . .
F3S" C2S" C1S" 108.4(6) . .
F4S" C2S" C1S" 106.8(6) . .
C3S" C2S" C1S" 114.7(6) . .
F5S" C3S" F6S" 108.8(7) . .
F5S" C3S" C2S" 109.5(5) . .
F6S" C3S" C2S" 108.5(5) . .
F5S" C3S" C4S" 107.2(6) . .
F6S" C3S" C4S" 107.4(6) . .
C2S" C3S" C4S" 115.3(6) . .
F8S" C4S" F7S" 109.1(8) . .
F8S" C4S" C3S" 106.3(6) . .
F7S" C4S" C3S" 108.0(6) . .
F8S" C4S" I2S 111.3(6) . .
F7S" C4S" I2S 110.7(6) . .
C3S" C4S" I2S 111.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.312(3) .
C1A N2A 1.312(3) .
C1A S1A 1.729(3) .
C2A N1A 1.455(4) .
C2A H2A1 0.9600 .
C2A H2A2 0.9600 .
C2A H2A3 0.9600 .
N1A H1A 0.8600 .
N2A H2A4 0.8600 .
N2A H2A5 0.8600 .
C1C O1C 1.416(4) .
C1C C2C 1.489(5) .
C1C H1C1 0.9700 .
C1C H1C2 0.9700 .
C2C O2C 1.410(4) .
C2C H2C1 0.9700 .
C2C H2C2 0.9700 .
C3C O2C 1.426(4) .
C3C C4C 1.481(5) .
C3C H3C1 0.9700 .
C3C H3C2 0.9700 .
C4C O3C 1.421(3) .
C4C H4C1 0.9700 .
C4C H4C2 0.9700 .
C5C O3C 1.421(4) .
C5C C6C 1.494(5) .
C5C H5C1 0.9700 .
C5C H5C2 0.9700 .
C6C O1C 1.413(4) 2_767
C6C H6C1 0.9700 .
C6C H6C2 0.9700 .
O1C C6C 1.413(4) 2_767
C1D O1D 1.392(5) .
C1D C2D 1.500(6) .
C1D H1D1 0.9700 .
C1D H1D2 0.9700 .
C2D O2D 1.411(5) .
C2D H2D1 0.9700 .
C2D H2D2 0.9700 .
C3D O2D 1.412(4) .
C3D C4D 1.484(5) .
C3D H3D1 0.9700 .
C3D H3D2 0.9700 .
C4D O3D 1.420(4) .
C4D H4D1 0.9700 .
C4D H4D2 0.9700 .
C5D O3D 1.408(4) .
C5D C6D 1.484(6) .
C5D H5D1 0.9700 .
C5D H5D2 0.9700 .
C6D O1D 1.420(4) 2_757
C6D H6D1 0.9700 .
C6D H6D2 0.9700 .
O1D C6D 1.420(4) 2_757
C1S F1S 1.362(7) .
C1S F2S 1.363(7) .
C1S C2S 1.590(8) .
C1S I1S 2.174(11) .
C2S F3S 1.339(6) .
C2S F4S 1.341(7) .
C2S C3S 1.548(7) .
C3S F6S 1.334(6) .
C3S F5S 1.337(7) .
C3S C4S 1.590(8) .
C4S F8S 1.349(7) .
C4S F7S 1.375(7) .
C4S I2S 2.192(11) .
C1S' F2S' 1.353(7) .
C1S' F1S' 1.367(7) .
C1S' C2S' 1.592(8) .
C1S' I1S 2.194(12) .
C2S' F3S' 1.332(7) .
C2S' F4S' 1.338(7) .
C2S' C3S' 1.547(7) .
C3S' F5S' 1.334(6) .
C3S' F6S' 1.337(7) .
C3S' C4S' 1.599(8) .
C4S' F7S' 1.357(7) .
C4S' F8S' 1.375(7) .
C4S' I2S 2.194(12) .
C1S" F2S" 1.356(7) .
C1S" F1S" 1.364(7) .
C1S" C2S" 1.578(7) .
C1S" I1S 2.161(10) .
C2S" F3S" 1.335(6) .
C2S" F4S" 1.349(6) .
C2S" C3S" 1.550(6) .
C3S" F5S" 1.332(6) .
C3S" F6S" 1.336(6) .
C3S" C4S" 1.580(7) .
C4S" F8S" 1.359(7) .
C4S" F7S" 1.362(7) .
C4S" I2S 2.160(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_4
N2A C1A N1A C2A -1.8(4) .
S1A C1A N1A C2A 178.7(3) .
O1C C1C C2C O2C 61.0(4) .
O2C C3C C4C O3C 64.2(3) .
O3C C5C C6C O1C 59.3(4) 2_767
C2C C1C O1C C6C 177.0(3) 2_767
C1C C2C O2C C3C 174.0(3) .
C4C C3C O2C C2C -178.3(2) .
C6C C5C O3C C4C 62.2(4) .
C3C C4C O3C C5C 174.5(3) .
O1D C1D C2D O2D -69.3(5) .
O2D C3D C4D O3D 74.3(3) .
O3D C5D C6D O1D -71.8(4) 2_757
C2D C1D O1D C6D 179.6(3) 2_757
C1D C2D O2D C3D -179.9(3) .
C4D C3D O2D C2D -178.1(3) .
C6D C5D O3D C4D 175.2(3) .
C3D C4D O3D C5D -177.4(3) .
F1S C1S C2S F3S -63.3(9) .
F2S C1S C2S F3S 175.5(9) .
I1S C1S C2S F3S 58.9(7) .
F1S C1S C2S F4S -179.5(8) .
F2S C1S C2S F4S 59.3(9) .
I1S C1S C2S F4S -57.3(7) .
F1S C1S C2S C3S 57.3(9) .
F2S C1S C2S C3S -63.9(9) .
I1S C1S C2S C3S 179.5(5) .
F3S C2S C3S F6S 177.1(8) .
F4S C2S C3S F6S -64.0(10) .
C1S C2S C3S F6S 57.7(9) .
F3S C2S C3S F5S 57.8(9) .
F4S C2S C3S F5S 176.6(7) .
C1S C2S C3S F5S -61.6(8) .
F3S C2S C3S C4S -62.0(9) .
F4S C2S C3S C4S 56.8(8) .
C1S C2S C3S C4S 178.5(6) .
F6S C3S C4S F8S 62.3(10) .
F5S C3S C4S F8S 178.5(8) .
C2S C3S C4S F8S -59.6(9) .
F6S C3S C4S F7S -174.4(9) .
F5S C3S C4S F7S -58.2(10) .
C2S C3S C4S F7S 63.7(9) .
F6S C3S C4S I2S -58.7(7) .
F5S C3S C4S I2S 57.5(7) .
C2S C3S C4S I2S 179.5(5) .
F2S' C1S' C2S' F3S' -178.5(9) .
F1S' C1S' C2S' F3S' -57.9(10) .
I1S C1S' C2S' F3S' 59.7(8) .
F2S' C1S' C2S' F4S' 65.8(11) .
F1S' C1S' C2S' F4S' -173.7(10) .
I1S C1S' C2S' F4S' -56.1(8) .
F2S' C1S' C2S' C3S' -54.7(10) .
F1S' C1S' C2S' C3S' 65.8(10) .
I1S C1S' C2S' C3S' -176.6(6) .
F3S' C2S' C3S' F5S' 67.5(11) .
F4S' C2S' C3S' F5S' -173.8(9) .
C1S' C2S' C3S' F5S' -54.3(10) .
F3S' C2S' C3S' F6S' -171.5(8) .
F4S' C2S' C3S' F6S' -52.8(11) .
C1S' C2S' C3S' F6S' 66.8(9) .
F3S' C2S' C3S' C4S' -53.6(9) .
F4S' C2S' C3S' C4S' 65.1(9) .
C1S' C2S' C3S' C4S' -175.3(7) .
F5S' C3S' C4S' F7S' -61.0(10) .
F6S' C3S' C4S' F7S' -178.4(9) .
C2S' C3S' C4S' F7S' 61.0(9) .
F5S' C3S' C4S' F8S' 174.0(10) .
F6S' C3S' C4S' F8S' 56.6(11) .
C2S' C3S' C4S' F8S' -64.0(10) .
F5S' C3S' C4S' I2S 60.0(8) .
F6S' C3S' C4S' I2S -57.4(7) .
C2S' C3S' C4S' I2S -178.0(6) .
F2S" C1S" C2S" F3S" 179.2(7) .
F1S" C1S" C2S" F3S" -61.5(8) .
I1S C1S" C2S" F3S" 57.2(6) .
F2S" C1S" C2S" F4S" 61.8(8) .
F1S" C1S" C2S" F4S" -178.9(7) .
I1S C1S" C2S" F4S" -60.1(6) .
F2S" C1S" C2S" C3S" -58.3(8) .
F1S" C1S" C2S" C3S" 61.0(8) .
I1S C1S" C2S" C3S" 179.8(4) .
F3S" C2S" C3S" F5S" 67.2(8) .
F4S" C2S" C3S" F5S" -174.1(7) .
C1S" C2S" C3S" F5S" -54.9(8) .
F3S" C2S" C3S" F6S" -174.2(7) .
F4S" C2S" C3S" F6S" -55.5(8) .
C1S" C2S" C3S" F6S" 63.8(8) .
F3S" C2S" C3S" C4S" -53.8(8) .
F4S" C2S" C3S" C4S" 64.9(7) .
C1S" C2S" C3S" C4S" -175.8(5) .
F5S" C3S" C4S" F8S" -179.3(7) .
F6S" C3S" C4S" F8S" 64.0(8) .
C2S" C3S" C4S" F8S" -57.1(8) .
F5S" C3S" C4S" F7S" -62.3(8) .
F6S" C3S" C4S" F7S" -179.1(7) .
C2S" C3S" C4S" F7S" 59.9(8) .
F5S" C3S" C4S" I2S 59.4(6) .
F6S" C3S" C4S" I2S -57.4(6) .
C2S" C3S" C4S" I2S -178.4(4) .
