#------------------------------------------------------------------------------
#$Date: 2019-11-25 12:12:36 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/03/4130390.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_4130390
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         'C16 H24 O6, C6 F4 I2, C H4 N2 S'
_chemical_formula_sum            'C23 H28 F4 I2 N2 O6 S'
_chemical_formula_weight         790.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 99.350(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1335(2)
_cell_length_b                   12.3265(3)
_cell_length_c                   26.0309(7)
_cell_measurement_reflns_used    7733
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      28.3110
_cell_measurement_theta_min      3.4760
_cell_volume                     2891.73(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.828
_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  0.0135
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12076
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.569
_diffrn_reflns_theta_min         3.395
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00020(4)
_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   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0153P)²+0.7682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5727
_reflns_number_total             6120
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b02854_si_002.cif
_cod_data_source_block           B_C_3_123K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130390
_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   0.400
_shelx_estimated_absorpt_t_max   0.796
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.37238(18) 0.82129(14) 0.22979(6) 0.0135(3) Uani 1 1 d . .
N1A N 0.33487(15) 0.72932(12) 0.20597(6) 0.0165(3) Uani 1 1 d . .
H1A1 H 0.2406 0.7132 0.1963 0.020 Uiso 1 1 calc R U
H1A2 H 0.4040 0.6837 0.1997 0.020 Uiso 1 1 calc R U
N2A N 0.26672(16) 0.88912(12) 0.23896(6) 0.0192(3) Uani 1 1 d . .
H2A1 H 0.1728 0.8721 0.2291 0.023 Uiso 1 1 calc R U
H2A2 H 0.2906 0.9511 0.2549 0.023 Uiso 1 1 calc R U
S1A S 0.55618(4) 0.85562(4) 0.24899(2) 0.01438(9) Uani 1 1 d . .
C1C C 0.09783(19) 0.75620(15) 0.07209(7) 0.0190(4) Uani 1 1 d . .
C2C C 0.0247(2) 0.83327(16) 0.03886(8) 0.0250(4) Uani 1 1 d . .
H2C H -0.0599 0.8691 0.0477 0.030 Uiso 1 1 calc R U
C3C C 0.0743(2) 0.85881(17) -0.00765(8) 0.0294(5) Uani 1 1 d . .
H3C H 0.0226 0.9112 -0.0305 0.035 Uiso 1 1 calc R U
C4C C 0.1970(2) 0.80867(17) -0.02034(8) 0.0280(5) Uani 1 1 d . .
H4C H 0.2306 0.8264 -0.0520 0.034 Uiso 1 1 calc R U
C5C C 0.2730(2) 0.73149(16) 0.01300(7) 0.0229(4) Uani 1 1 d . .
H5C H 0.3584 0.6970 0.0040 0.028 Uiso 1 1 calc R U
C6C C 0.22463(19) 0.70491(15) 0.05904(7) 0.0177(4) Uani 1 1 d . .
C7C C -0.07212(19) 0.77521(16) 0.13243(7) 0.0214(4) Uani 1 1 d . .
H7C1 H -0.1569 0.7706 0.1035 0.026 Uiso 1 1 calc R U
H7C2 H -0.0509 0.8528 0.1403 0.026 Uiso 1 1 calc R U
C8C C -0.10914(18) 0.71877(15) 0.17952(7) 0.0198(4) Uani 1 1 d . .
H8C1 H -0.2017 0.7493 0.1888 0.024 Uiso 1 1 calc R U
H8C2 H -0.1250 0.6405 0.1721 0.024 Uiso 1 1 calc R U
C9C C -0.02229(18) 0.68134(14) 0.26776(7) 0.0176(4) Uani 1 1 d . .
H9C1 H -0.0463 0.6040 0.2603 0.021 Uiso 1 1 calc R U
H9C2 H -0.1099 0.7162 0.2787 0.021 Uiso 1 1 calc R U
C10C C 0.10778(19) 0.68951(15) 0.31091(7) 0.0187(4) Uani 1 1 d . .
H10A H 0.1429 0.7655 0.3145 0.022 Uiso 1 1 calc R U
H10B H 0.0777 0.6672 0.3442 0.022 Uiso 1 1 calc R U
C11C C 0.3351(2) 0.59953(16) 0.34343(7) 0.0224(4) Uani 1 1 d . .
H11A H 0.3182 0.5271 0.3578 0.027 Uiso 1 1 calc R U
H11B H 0.3305 0.6542 0.3710 0.027 Uiso 1 1 calc R U
C12C C 0.4844(2) 0.60279(15) 0.32681(7) 0.0193(4) Uani 1 1 d . .
H12A H 0.5049 0.6770 0.3153 0.023 Uiso 1 1 calc R U
H12B H 0.5621 0.5834 0.3565 0.023 Uiso 1 1 calc R U
C13C C 0.62110(18) 0.53589(16) 0.26398(7) 0.0203(4) Uani 1 1 d . .
H13A H 0.7030 0.5000 0.2875 0.024 Uiso 1 1 calc R U
H13B H 0.6479 0.6130 0.2604 0.024 Uiso 1 1 calc R U
C14C C 0.59893(19) 0.48207(15) 0.21175(7) 0.0201(4) Uani 1 1 d . .
H14A H 0.6964 0.4639 0.2020 0.024 Uiso 1 1 calc R U
H14B H 0.5424 0.4139 0.2131 0.024 Uiso 1 1 calc R U
C15C C 0.4766(2) 0.50041(15) 0.12521(7) 0.0219(4) Uani 1 1 d . .
H15A H 0.3953 0.4486 0.1279 0.026 Uiso 1 1 calc R U
H15B H 0.5616 0.4591 0.1160 0.026 Uiso 1 1 calc R U
C16C C 0.4256(2) 0.58204(15) 0.08373(7) 0.0218(4) Uani 1 1 d . .
H16A H 0.5017 0.6393 0.0838 0.026 Uiso 1 1 calc R U
H16B H 0.4098 0.5466 0.0491 0.026 Uiso 1 1 calc R U
O1C O 0.05571(13) 0.72352(10) 0.11783(5) 0.0193(3) Uani 1 1 d . .
O2C O 0.00996(12) 0.73300(10) 0.22176(5) 0.0165(3) Uani 1 1 d . .
O3C O 0.22282(14) 0.62173(11) 0.29968(5) 0.0249(3) Uani 1 1 d . .
O4C O 0.48764(12) 0.52842(10) 0.28526(5) 0.0180(3) Uani 1 1 d . .
O5C O 0.51980(13) 0.55323(10) 0.17384(5) 0.0192(3) Uani 1 1 d . .
O6C O 0.28956(13) 0.62882(10) 0.09388(5) 0.0192(3) Uani 1 1 d . .
C1S C 0.51118(18) 0.96748(15) 0.05244(6) 0.0160(4) Uani 1 1 d . .
C2S C 0.57011(19) 0.90566(15) 0.01670(7) 0.0174(4) Uani 1 1 d . .
C3S C 0.5600(2) 0.93760(15) -0.03432(7) 0.0185(4) Uani 1 1 d . .
F1S F 0.63873(12) 0.81133(9) 0.03135(4) 0.0251(2) Uani 1 1 d . .
F2S F 0.62033(14) 0.87248(10) -0.06676(4) 0.0336(3) Uani 1 1 d . .
I1S I 0.53100(2) 0.92029(2) 0.13064(2) 0.01609(4) Uani 1 1 d . .
C1T C 0.50920(19) 0.96515(14) 0.44897(7) 0.0173(4) Uani 1 1 d . .
C2T C 0.3985(2) 0.92842(14) 0.47485(7) 0.0182(4) Uani 1 1 d . .
C3T C 0.38887(19) 0.96245(15) 0.52466(7) 0.0181(4) Uani 1 1 d . .
F1T F 0.29561(11) 0.85827(9) 0.45156(4) 0.0255(2) Uani 1 1 d . .
F2T F 0.27769(12) 0.92386(9) 0.54756(4) 0.0277(3) Uani 1 1 d . .
I1T I 0.52219(2) 0.91686(2) 0.37255(2) 0.01990(4) 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 119.21(15) . .
N1A C1A S1A 121.10(13) . .
N2A C1A S1A 119.69(13) . .
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 C2C 124.79(17) . .
O1C C1C C6C 115.82(15) . .
C2C C1C C6C 119.38(17) . .
C1C C2C C3C 120.38(18) . .
C1C C2C H2C 119.8 . .
C3C C2C H2C 119.8 . .
C4C C3C C2C 120.16(18) . .
C4C C3C H3C 119.9 . .
C2C C3C H3C 119.9 . .
C3C C4C C5C 120.20(19) . .
C3C C4C H4C 119.9 . .
C5C C4C H4C 119.9 . .
C6C C5C C4C 120.28(18) . .
C6C C5C H5C 119.9 . .
C4C C5C H5C 119.9 . .
O6C C6C C5C 124.80(16) . .
O6C C6C C1C 115.59(15) . .
C5C C6C C1C 119.59(17) . .
O1C C7C C8C 108.23(14) . .
O1C C7C H7C1 110.1 . .
C8C C7C H7C1 110.1 . .
O1C C7C H7C2 110.1 . .
C8C C7C H7C2 110.1 . .
H7C1 C7C H7C2 108.4 . .
O2C C8C C7C 109.21(14) . .
O2C C8C H8C1 109.8 . .
C7C C8C H8C1 109.8 . .
O2C C8C H8C2 109.8 . .
C7C C8C H8C2 109.8 . .
H8C1 C8C H8C2 108.3 . .
O2C C9C C10C 110.59(14) . .
O2C C9C H9C1 109.5 . .
C10C C9C H9C1 109.5 . .
O2C C9C H9C2 109.5 . .
C10C C9C H9C2 109.5 . .
H9C1 C9C H9C2 108.1 . .
O3C C10C C9C 109.34(14) . .
O3C C10C H10A 109.8 . .
C9C C10C H10A 109.8 . .
O3C C10C H10B 109.8 . .
C9C C10C H10B 109.8 . .
H10A C10C H10B 108.3 . .
O3C C11C C12C 109.50(15) . .
O3C C11C H11A 109.8 . .
C12C C11C H11A 109.8 . .
O3C C11C H11B 109.8 . .
C12C C11C H11B 109.8 . .
H11A C11C H11B 108.2 . .
O4C C12C C11C 109.56(14) . .
O4C C12C H12A 109.8 . .
C11C C12C H12A 109.8 . .
O4C C12C H12B 109.8 . .
C11C C12C H12B 109.8 . .
H12A C12C H12B 108.2 . .
O4C C13C C14C 109.11(14) . .
O4C C13C H13A 109.9 . .
C14C C13C H13A 109.9 . .
O4C C13C H13B 109.9 . .
C14C C13C H13B 109.9 . .
H13A C13C H13B 108.3 . .
O5C C14C C13C 109.54(15) . .
O5C C14C H14A 109.8 . .
C13C C14C H14A 109.8 . .
O5C C14C H14B 109.8 . .
C13C C14C H14B 109.8 . .
H14A C14C H14B 108.2 . .
O5C C15C C16C 110.13(15) . .
O5C C15C H15A 109.6 . .
C16C C15C H15A 109.6 . .
O5C C15C H15B 109.6 . .
C16C C15C H15B 109.6 . .
H15A C15C H15B 108.1 . .
O6C C16C C15C 108.38(15) . .
O6C C16C H16A 110.0 . .
C15C C16C H16A 110.0 . .
O6C C16C H16B 110.0 . .
C15C C16C H16B 110.0 . .
H16A C16C H16B 108.4 . .
C1C O1C C7C 117.08(13) . .
C8C O2C C9C 110.86(13) . .
C10C O3C C11C 114.23(14) . .
C13C O4C C12C 112.31(13) . .
C15C O5C C14C 111.76(13) . .
C6C O6C C16C 116.63(14) . .
C2S C1S C3S 116.80(16) . 3_675
C2S C1S I1S 121.37(13) . .
C3S C1S I1S 121.83(13) 3_675 .
F1S C2S C3S 118.45(16) . .
F1S C2S C1S 120.09(16) . .
C3S C2S C1S 121.45(16) . .
F2S C3S C2S 117.73(16) . .
F2S C3S C1S 120.52(16) . 3_675
C2S C3S C1S 121.75(16) . 3_675
C2T C1T C3T 117.10(16) . 3_676
C2T C1T I1T 121.92(13) . .
C3T C1T I1T 120.97(13) 3_676 .
F1T C2T C3T 118.21(16) . .
F1T C2T C1T 120.27(16) . .
C3T C2T C1T 121.52(16) . .
F2T C3T C2T 118.49(16) . .
F2T C3T C1T 120.14(16) . 3_676
C2T C3T C1T 121.38(17) . 3_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.311(2) .
C1A N2A 1.327(2) .
C1A S1A 1.7246(16) .
N1A H1A1 0.8800 .
N1A H1A2 0.8800 .
N2A H2A1 0.8800 .
N2A H2A2 0.8800 .
C1C O1C 1.370(2) .
C1C C2C 1.382(3) .
C1C C6C 1.409(3) .
C2C C3C 1.396(3) .
C2C H2C 0.9500 .
C3C C4C 1.367(3) .
C3C H3C 0.9500 .
C4C C5C 1.395(3) .
C4C H4C 0.9500 .
C5C C6C 1.382(3) .
C5C H5C 0.9500 .
C6C O6C 1.371(2) .
C7C O1C 1.434(2) .
C7C C8C 1.495(3) .
C7C H7C1 0.9900 .
C7C H7C2 0.9900 .
C8C O2C 1.426(2) .
C8C H8C1 0.9900 .
C8C H8C2 0.9900 .
C9C O2C 1.428(2) .
C9C C10C 1.500(2) .
C9C H9C1 0.9900 .
C9C H9C2 0.9900 .
C10C O3C 1.410(2) .
C10C H10A 0.9900 .
C10C H10B 0.9900 .
C11C O3C 1.429(2) .
C11C C12C 1.497(3) .
C11C H11A 0.9900 .
C11C H11B 0.9900 .
C12C O4C 1.422(2) .
C12C H12A 0.9900 .
C12C H12B 0.9900 .
C13C O4C 1.422(2) .
C13C C14C 1.497(3) .
C13C H13A 0.9900 .
C13C H13B 0.9900 .
C14C O5C 1.426(2) .
C14C H14A 0.9900 .
C14C H14B 0.9900 .
C15C O5C 1.421(2) .
C15C C16C 1.494(3) .
C15C H15A 0.9900 .
C15C H15B 0.9900 .
C16C O6C 1.433(2) .
C16C H16A 0.9900 .
C16C H16B 0.9900 .
C1S C2S 1.378(3) .
C1S C3S 1.384(2) 3_675
C1S I1S 2.0965(17) .
C2S F1S 1.346(2) .
C2S C3S 1.374(3) .
C3S F2S 1.346(2) .
C3S C1S 1.384(2) 3_675
C1T C2T 1.380(3) .
C1T C3T 1.388(2) 3_676
C1T I1T 2.0982(17) .
C2T F1T 1.346(2) .
C2T C3T 1.379(3) .
C3T F2T 1.345(2) .
C3T C1T 1.388(2) 3_676
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_4
O1C C1C C2C C3C -178.25(17) . .
C6C C1C C2C C3C 1.1(3) . .
C1C C2C C3C C4C -0.9(3) . .
C2C C3C C4C C5C 0.2(3) . .
C3C C4C C5C C6C 0.2(3) . .
C4C C5C C6C O6C 178.64(17) . .
C4C C5C C6C C1C 0.1(3) . .
O1C C1C C6C O6C 0.0(2) . .
C2C C1C C6C O6C -179.40(15) . .
O1C C1C C6C C5C 178.69(15) . .
C2C C1C C6C C5C -0.7(3) . .
O1C C7C C8C O2C 63.82(18) . .
O2C C9C C10C O3C -70.95(18) . .
O3C C11C C12C O4C -56.24(19) . .
O4C C13C C14C O5C 78.97(18) . .
O5C C15C C16C O6C -68.03(18) . .
C2C C1C O1C C7C -1.3(2) . .
C6C C1C O1C C7C 179.32(15) . .
C8C C7C O1C C1C 173.23(14) . .
C7C C8C O2C C9C 179.20(14) . .
C10C C9C O2C C8C 175.82(14) . .
C9C C10C O3C C11C -163.76(15) . .
C12C C11C O3C C10C -139.31(16) . .
C14C C13C O4C C12C -163.03(15) . .
C11C C12C O4C C13C 173.74(14) . .
C16C C15C O5C C14C -167.14(14) . .
C13C C14C O5C C15C -171.30(14) . .
C5C C6C O6C C16C 6.4(2) . .
C1C C6C O6C C16C -174.96(15) . .
C15C C16C O6C C6C -179.01(14) . .
C3S C1S C2S F1S -178.86(15) 3_675 .
I1S C1S C2S F1S 1.8(2) . .
C3S C1S C2S C3S 0.7(3) 3_675 .
I1S C1S C2S C3S -178.60(14) . .
F1S C2S C3S F2S -0.3(3) . .
C1S C2S C3S F2S -179.92(16) . .
F1S C2S C3S C1S 178.83(16) . 3_675
C1S C2S C3S C1S -0.8(3) . 3_675
C3T C1T C2T F1T 179.84(15) 3_676 .
I1T C1T C2T F1T 1.0(2) . .
C3T C1T C2T C3T 0.3(3) 3_676 .
I1T C1T C2T C3T -178.54(13) . .
F1T C2T C3T F2T 0.1(2) . .
C1T C2T C3T F2T 179.69(16) . .
F1T C2T C3T C1T -179.86(15) . 3_676
C1T C2T C3T C1T -0.3(3) . 3_676
