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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228933.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_7228933
loop_
_publ_author_name
'Topić, Filip'
'Puttreddy, Rakesh'
'Rautiainen, J. Mikko'
'Tuononen, Heikki M.'
'Rissanen, Kari'
_publ_section_title
;
 Tridentate C--I⋯O−--N+ halogen bonds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01381G
_journal_year                    2017
_chemical_formula_moiety         '5(C4 F8 I2), 3(C3 H9 N O)'
_chemical_formula_sum            'C29 H27 F40 I10 N3 O3'
_chemical_formula_weight         2494.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-22 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.327(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8752(5)
_cell_length_b                   11.2667(2)
_cell_length_c                   28.8275(7)
_cell_measurement_reflns_used    12122
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      29.2420
_cell_measurement_theta_min      3.4430
_cell_volume                     6436.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis 2007)'
_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 0.838
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            26621
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         29.363
_diffrn_reflns_theta_min         2.873
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.964
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.229
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         14844
_refine_ls_number_restraints     3920
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0163P)²+2.2193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13227
_reflns_number_total             14844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01381g2.cif
_cod_data_source_block           1_DI4
_cod_database_code               7228933
_shelx_shelxl_version_number     2016/6
_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   0.257
_shelx_estimated_absorpt_t_max   0.396
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3A C 0.6956(2) 0.7405(4) 0.57010(14) 0.0363(9) Uani 1 1 d . . . . .
H3A1 H 0.649308 0.729767 0.548370 0.055 Uiso 1 1 calc R U . . .
H3A2 H 0.698992 0.815808 0.587693 0.055 Uiso 1 1 calc R U . . .
H3A3 H 0.707470 0.674921 0.593611 0.055 Uiso 1 1 calc R U . . .
C4A C 0.8134(2) 0.7571(4) 0.57383(14) 0.0391(10) Uani 1 1 d . . . . .
H4A1 H 0.825323 0.690334 0.596727 0.059 Uiso 1 1 calc R U . . .
H4A2 H 0.816791 0.831416 0.592125 0.059 Uiso 1 1 calc R U . . .
H4A3 H 0.844362 0.759641 0.554406 0.059 Uiso 1 1 calc R U . . .
C5A C 0.7248(2) 0.8389(3) 0.50436(15) 0.0395(10) Uani 1 1 d . . . . .
H5A1 H 0.757119 0.840872 0.486022 0.059 Uiso 1 1 calc R U . . .
H5A2 H 0.726009 0.914828 0.521235 0.059 Uiso 1 1 calc R U . . .
H5A3 H 0.679269 0.825484 0.481779 0.059 Uiso 1 1 calc R U . . .
N2A N 0.74279(15) 0.7418(2) 0.54067(10) 0.0232(6) Uani 1 1 d . . . . .
O1A O 0.73811(12) 0.63278(19) 0.51601(8) 0.0229(5) Uani 1 1 d . . . . .
C3B C 0.0669(3) 0.5391(3) 0.19931(15) 0.0530(14) Uani 1 1 d . . . . .
H3B1 H 0.036967 0.547054 0.219392 0.080 Uiso 1 1 calc R U . . .
H3B2 H 0.042552 0.562385 0.165608 0.080 Uiso 1 1 calc R U . . .
H3B3 H 0.106312 0.590558 0.212368 0.080 Uiso 1 1 calc R U . . .
C4B C 0.1383(2) 0.4006(4) 0.17245(13) 0.0445(11) Uani 1 1 d . . . . .
H4B1 H 0.175970 0.455613 0.185575 0.067 Uiso 1 1 calc R U . . .
H4B2 H 0.115665 0.418490 0.137890 0.067 Uiso 1 1 calc R U . . .
H4B3 H 0.155338 0.318942 0.175635 0.067 Uiso 1 1 calc R U . . .
C5B C 0.03008(19) 0.3357(3) 0.17821(13) 0.0339(9) Uani 1 1 d . . . . .
H5B1 H 0.044909 0.252828 0.180000 0.051 Uiso 1 1 calc R U . . .
H5B2 H 0.008645 0.357946 0.143949 0.051 Uiso 1 1 calc R U . . .
H5B3 H -0.002395 0.344985 0.196194 0.051 Uiso 1 1 calc R U . . .
N2B N 0.08936(16) 0.4136(3) 0.20017(10) 0.0272(7) Uani 1 1 d . . . . .
O1B O 0.12124(12) 0.3800(2) 0.24898(8) 0.0232(5) Uani 1 1 d . . . . .
C3C C 0.2704(2) 0.7359(3) 0.18767(13) 0.0324(9) Uani 1 1 d . . . . .
H3C1 H 0.223008 0.738233 0.167236 0.049 Uiso 1 1 calc R U . . .
H3C2 H 0.279819 0.803148 0.210389 0.049 Uiso 1 1 calc R U . . .
H3C3 H 0.279344 0.661495 0.206191 0.049 Uiso 1 1 calc R U . . .
C4C C 0.38715(19) 0.7403(3) 0.18717(13) 0.0332(9) Uani 1 1 d . . . . .
H4C1 H 0.395617 0.668196 0.207186 0.050 Uiso 1 1 calc R U . . .
H4C2 H 0.397117 0.810191 0.208500 0.050 Uiso 1 1 calc R U . . .
H4C3 H 0.416139 0.740614 0.166233 0.050 Uiso 1 1 calc R U . . .
C5C C 0.3007(2) 0.8543(3) 0.12619(13) 0.0303(9) Uani 1 1 d . . . . .
H5C1 H 0.331251 0.858831 0.106443 0.045 Uiso 1 1 calc R U . . .
H5C2 H 0.307925 0.923312 0.147925 0.045 Uiso 1 1 calc R U . . .
H5C3 H 0.253890 0.853630 0.104630 0.045 Uiso 1 1 calc R U . . .
N2C N 0.31466(14) 0.7434(2) 0.15599(9) 0.0209(6) Uani 1 1 d . . . . .
O1C O 0.30172(12) 0.64597(18) 0.12415(8) 0.0205(5) Uani 1 1 d . . . . .
C1S C 0.52052(17) 0.4645(3) 0.42098(12) 0.0309(9) Uani 1 1 d D . . . .
C2S C 0.46899(16) 0.5466(3) 0.38689(11) 0.0256(8) Uani 1 1 d D . . . .
C3S C 0.39652(16) 0.4931(3) 0.36498(10) 0.0230(7) Uani 1 1 d D . . . .
C4S C 0.35210(15) 0.5489(3) 0.31751(11) 0.0236(7) Uani 1 1 d D . . . .
F1S F 0.53334(12) 0.3761(2) 0.39328(10) 0.0593(8) Uani 1 1 d D . . . .
F2S F 0.49147(12) 0.4151(2) 0.45208(8) 0.0503(7) Uani 1 1 d D . . . .
F3S F 0.49271(11) 0.5801(2) 0.35048(7) 0.0440(6) Uani 1 1 d D . . . .
F4S F 0.46339(11) 0.64607(17) 0.41149(8) 0.0403(6) Uani 1 1 d D . . . .
F5S F 0.40112(11) 0.37619(16) 0.35713(7) 0.0342(5) Uani 1 1 d D . . . .
F6S F 0.36480(10) 0.5060(2) 0.39904(7) 0.0346(5) Uani 1 1 d D . . . .
F7S F 0.38027(11) 0.5275(2) 0.28195(7) 0.0357(5) Uani 1 1 d D . . . .
F8S F 0.35151(10) 0.66725(16) 0.32339(8) 0.0343(5) Uani 1 1 d D . . . .
I1S I 0.61389(2) 0.54930(2) 0.46112(2) 0.02530(6) Uani 1 1 d D . . . .
I2S I 0.25060(2) 0.48007(2) 0.29393(2) 0.02200(5) Uani 1 1 d D . . . .
C1T C 0.81631(19) 0.2371(3) 0.59262(13) 0.0259(9) Uani 0.836(3) 1 d D U P A 1
C2T C 0.80018(19) 0.2055(3) 0.63951(13) 0.0212(9) Uani 0.836(3) 1 d D U P A 1
C3T C 0.81411(18) 0.0741(3) 0.65683(12) 0.0196(9) Uani 0.836(3) 1 d D U P A 1
C4T C 0.8137(2) 0.0458(3) 0.70880(13) 0.0285(10) Uani 0.836(3) 1 d D U P A 1
F1T F 0.78925(17) 0.1528(2) 0.55907(9) 0.0425(8) Uani 0.836(3) 1 d D U P A 1
F2T F 0.8836(2) 0.2324(4) 0.60250(18) 0.0448(12) Uani 0.836(3) 1 d D U P A 1
F3T F 0.73490(17) 0.2270(4) 0.63305(14) 0.0364(10) Uani 0.836(3) 1 d D U P A 1
F4T F 0.83753(15) 0.2765(2) 0.67547(8) 0.0389(8) Uani 0.836(3) 1 d D U P A 1
F5T F 0.76611(14) 0.0062(2) 0.62577(9) 0.0337(7) Uani 0.836(3) 1 d D U P A 1
F6T F 0.87429(19) 0.0415(3) 0.65314(14) 0.0336(10) Uani 0.836(3) 1 d D U P A 1
F7T F 0.7544(3) 0.0807(4) 0.71361(19) 0.0466(12) Uani 0.836(3) 1 d D U P A 1
F8T F 0.86261(17) 0.1093(2) 0.74086(9) 0.0498(9) Uani 0.836(3) 1 d D U P A 1
I1T I 0.78032(8) 0.40946(13) 0.56407(5) 0.0262(2) Uani 0.836(3) 1 d D U P A 1
I2T I 0.83195(15) -0.14014(19) 0.72639(7) 0.0257(3) Uani 0.836(3) 1 d D U P A 1
C1T' C 0.8461(5) 0.2910(8) 0.6234(4) 0.027(3) Uani 0.164(3) 1 d D U P A 2
C2T' C 0.7990(6) 0.1924(8) 0.6294(4) 0.027(3) Uani 0.164(3) 1 d D U P A 2
C3T' C 0.8316(5) 0.0888(9) 0.6648(4) 0.025(3) Uani 0.164(3) 1 d D U P A 2
C4T' C 0.7825(5) 0.0124(9) 0.6820(4) 0.028(3) Uani 0.164(3) 1 d D U P A 2
F1T' F 0.8953(9) 0.2432(18) 0.6086(8) 0.037(4) Uani 0.164(3) 1 d D U P A 2
F2T' F 0.8756(7) 0.3422(10) 0.6671(3) 0.036(3) Uani 0.164(3) 1 d D U P A 2
F3T' F 0.7679(7) 0.1460(9) 0.5848(4) 0.034(3) Uani 0.164(3) 1 d D U P A 2
F4T' F 0.7512(8) 0.2423(17) 0.6454(7) 0.030(4) Uani 0.164(3) 1 d D U P A 2
F5T' F 0.8637(9) 0.0170(15) 0.6421(7) 0.028(4) Uani 0.164(3) 1 d D U P A 2
F6T' F 0.8777(6) 0.1332(9) 0.7050(4) 0.030(3) Uani 0.164(3) 1 d D U P A 2
F7T' F 0.7292(6) -0.0121(10) 0.6424(4) 0.035(3) Uani 0.164(3) 1 d D U P A 2
F8T' F 0.7600(12) 0.0777(18) 0.7128(7) 0.041(5) Uani 0.164(3) 1 d D U P A 2
I1T' I 0.7941(4) 0.4267(7) 0.5730(3) 0.0269(11) Uani 0.164(3) 1 d D U P A 2
I2T' I 0.8270(8) -0.1500(9) 0.7170(4) 0.0257(14) Uani 0.164(3) 1 d D U P A 2
C1U C 0.91074(18) 0.5958(3) 0.43216(12) 0.0313(9) Uani 0.9612(17) 1 d D U P B 1
C2U C 0.91481(16) 0.4795(3) 0.40589(12) 0.0265(8) Uani 0.9612(17) 1 d D U P B 1
C3U C 0.96772(17) 0.4780(3) 0.37775(11) 0.0258(8) Uani 0.9612(17) 1 d D U P B 1
C4U C 0.98551(18) 0.3565(3) 0.36167(13) 0.0346(9) Uani 0.9612(17) 1 d D U P B 1
F1U F 0.90426(16) 0.68585(19) 0.39999(10) 0.0466(7) Uani 0.9612(17) 1 d D U P B
1
F2U F 0.96922(12) 0.6118(3) 0.46806(9) 0.0490(7) Uani 0.9612(17) 1 d D U P B 1
F3U F 0.85329(11) 0.4581(2) 0.37289(8) 0.0391(6) Uani 0.9612(17) 1 d D U P B 1
F4U F 0.92864(13) 0.39089(19) 0.43861(8) 0.0387(6) Uani 0.9612(17) 1 d D U P B 1
F5U F 0.94175(14) 0.5445(2) 0.33704(8) 0.0397(6) Uani 0.9612(17) 1 d D U P B 1
F6U F 1.02486(12) 0.5300(2) 0.40499(9) 0.0470(7) Uani 0.9612(17) 1 d D U P B 1
F7U F 0.92764(13) 0.2971(2) 0.34077(10) 0.0461(7) Uani 0.9612(17) 1 d D U P B 1
F8U F 1.02051(15) 0.2946(2) 0.40193(9) 0.0561(8) Uani 0.9612(17) 1 d D U P B 1
I2U I 1.04378(2) 0.36966(5) 0.31188(2) 0.02968(10) Uani 0.9612(17) 1 d D U P B 1
I1U I 0.82935(2) 0.60277(2) 0.46308(2) 0.02823(6) Uani 1 1 d D . . . .
C1U' C 0.8969(11) 0.6091(18) 0.4203(9) 0.036(4) Uani 0.0388(17) 1 d D U P B 2
C2U' C 0.9208(12) 0.486(2) 0.4097(9) 0.034(3) Uani 0.0388(17) 1 d D U P B 2
C3U' C 0.9593(11) 0.490(2) 0.3715(8) 0.036(3) Uani 0.0388(17) 1 d D U P B 2
C4U' C 1.0059(13) 0.386(2) 0.3703(8) 0.041(3) Uani 0.0388(17) 1 d D U P B 2
F1U' F 0.867(2) 0.662(3) 0.3770(11) 0.035(6) Uani 0.0388(17) 1 d D U P B 2
F2U' F 0.9521(14) 0.673(3) 0.4441(16) 0.041(5) Uani 0.0388(17) 1 d D U P B 2
F3U' F 0.8670(16) 0.414(3) 0.3937(16) 0.035(5) Uani 0.0388(17) 1 d D U P B 2
F4U' F 0.9622(19) 0.443(3) 0.4520(10) 0.038(5) Uani 0.0388(17) 1 d D U P B 2
F5U' F 0.9146(17) 0.502(4) 0.3265(9) 0.034(6) Uani 0.0388(17) 1 d D U P B 2
F6U' F 0.9992(18) 0.588(2) 0.3808(15) 0.039(5) Uani 0.0388(17) 1 d D U P B 2
F7U' F 0.970(2) 0.285(2) 0.3609(17) 0.045(5) Uani 0.0388(17) 1 d D U P B 2
F8U' F 1.0517(18) 0.377(4) 0.4150(8) 0.043(5) Uani 0.0388(17) 1 d D U P B 2
I2U' I 1.0555(5) 0.4188(12) 0.3163(3) 0.02968(10) Uani 0.0388(17) 1 d D U P B 2
C1V C 0.33988(19) 0.2284(3) 0.18093(11) 0.0339(10) Uani 1 1 d D . . . .
C2V C 0.37880(15) 0.2171(3) 0.23574(11) 0.0236(8) Uani 1 1 d D . . . .
C3V C 0.39916(16) 0.0892(3) 0.25467(11) 0.0257(8) Uani 1 1 d D . . . .
C4V C 0.42269(16) 0.0742(3) 0.31046(11) 0.0263(8) Uani 1 1 d D . . . .
F1V F 0.27991(14) 0.1739(2) 0.17196(9) 0.0612(9) Uani 1 1 d D . . . .
F2V F 0.37384(18) 0.1700(2) 0.15573(8) 0.0741(11) Uani 1 1 d D . . . .
F3V F 0.33973(12) 0.26283(18) 0.26026(7) 0.0350(5) Uani 1 1 d D . . . .
F4V F 0.43522(11) 0.28173(19) 0.24597(8) 0.0431(6) Uani 1 1 d D . . . .
F5V F 0.34595(12) 0.01640(17) 0.23634(7) 0.0386(6) Uani 1 1 d D . . . .
F6V F 0.44879(13) 0.0533(2) 0.23780(8) 0.0469(6) Uani 1 1 d D . . . .
F7V F 0.37134(12) 0.0972(2) 0.32761(8) 0.0432(6) Uani 1 1 d D . . . .
F8V F 0.47132(12) 0.15349(19) 0.33064(8) 0.0452(7) Uani 1 1 d D . . . .
I1V I 0.32439(2) 0.41065(2) 0.15705(2) 0.02719(6) Uani 1 1 d D . . . .
I2V I 0.45882(2) -0.10158(2) 0.33195(2) 0.03832(7) Uani 1 1 d D . . . .
C1W C 0.08612(16) 0.5768(3) -0.00018(12) 0.0312(9) Uani 1 1 d D . . . .
C2W C 0.03482(16) 0.5139(3) 0.01908(11) 0.0245(8) Uani 1 1 d D . . . .
F1W F 0.05944(12) 0.6786(2) -0.02174(9) 0.0573(8) Uani 1 1 d D . . . .
F2W F 0.09841(12) 0.5089(3) -0.03491(8) 0.0587(8) Uani 1 1 d D . . . .
F3W F 0.02491(11) 0.5809(2) 0.05467(8) 0.0422(6) Uani 1 1 d D . . . .
F4W F 0.06233(11) 0.41028(18) 0.03909(8) 0.0427(6) Uani 1 1 d D . . . .
I1W I 0.17950(2) 0.61158(2) 0.05695(2) 0.02561(6) Uani 1 1 d D . . . .
C1X C 0.41810(17) 0.5951(3) -0.00093(11) 0.0283(8) Uani 1 1 d D . . . .
C2X C 0.48031(15) 0.5150(3) 0.01792(11) 0.0220(7) Uani 1 1 d D . . . .
F1X F 0.37416(11) 0.5439(2) -0.04070(7) 0.0421(6) Uani 1 1 d D . . . .
F2X F 0.43656(12) 0.69954(19) -0.01555(9) 0.0443(6) Uani 1 1 d D . . . .
F3X F 0.46016(11) 0.41142(16) 0.03259(7) 0.0299(5) Uani 1 1 d D . . . .
F4X F 0.52322(10) 0.56843(19) 0.05742(7) 0.0328(5) Uani 1 1 d D . . . .
I1X I 0.36926(2) 0.62394(2) 0.05365(2) 0.02445(5) Uani 1 1 d 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'
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'
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'
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_3
N2A C3A H3A1 109.5 .
N2A C3A H3A2 109.5 .
H3A1 C3A H3A2 109.5 .
N2A C3A H3A3 109.5 .
H3A1 C3A H3A3 109.5 .
H3A2 C3A H3A3 109.5 .
N2A C4A H4A1 109.5 .
N2A C4A H4A2 109.5 .
H4A1 C4A H4A2 109.5 .
N2A C4A H4A3 109.5 .
H4A1 C4A H4A3 109.5 .
H4A2 C4A H4A3 109.5 .
N2A C5A H5A1 109.5 .
N2A C5A H5A2 109.5 .
H5A1 C5A H5A2 109.5 .
N2A C5A H5A3 109.5 .
H5A1 C5A H5A3 109.5 .
H5A2 C5A H5A3 109.5 .
O1A N2A C5A 109.1(2) .
O1A N2A C3A 109.0(3) .
C5A N2A C3A 110.1(3) .
O1A N2A C4A 108.8(3) .
C5A N2A C4A 110.3(3) .
C3A N2A C4A 109.4(3) .
N2B C3B H3B1 109.5 .
N2B C3B H3B2 109.5 .
H3B1 C3B H3B2 109.5 .
N2B C3B H3B3 109.5 .
H3B1 C3B H3B3 109.5 .
H3B2 C3B H3B3 109.5 .
N2B C4B H4B1 109.5 .
N2B C4B H4B2 109.5 .
H4B1 C4B H4B2 109.5 .
N2B C4B H4B3 109.5 .
H4B1 C4B H4B3 109.5 .
H4B2 C4B H4B3 109.5 .
N2B C5B H5B1 109.5 .
N2B C5B H5B2 109.5 .
H5B1 C5B H5B2 109.5 .
N2B C5B H5B3 109.5 .
H5B1 C5B H5B3 109.5 .
H5B2 C5B H5B3 109.5 .
O1B N2B C5B 109.6(3) .
O1B N2B C3B 108.7(3) .
C5B N2B C3B 109.8(3) .
O1B N2B C4B 108.8(3) .
C5B N2B C4B 109.4(3) .
C3B N2B C4B 110.6(3) .
N2C C3C H3C1 109.5 .
N2C C3C H3C2 109.5 .
H3C1 C3C H3C2 109.5 .
N2C C3C H3C3 109.5 .
H3C1 C3C H3C3 109.5 .
H3C2 C3C H3C3 109.5 .
N2C C4C H4C1 109.5 .
N2C C4C H4C2 109.5 .
H4C1 C4C H4C2 109.5 .
N2C C4C H4C3 109.5 .
H4C1 C4C H4C3 109.5 .
H4C2 C4C H4C3 109.5 .
N2C C5C H5C1 109.5 .
N2C C5C H5C2 109.5 .
H5C1 C5C H5C2 109.5 .
N2C C5C H5C3 109.5 .
H5C1 C5C H5C3 109.5 .
H5C2 C5C H5C3 109.5 .
O1C N2C C3C 109.2(2) .
O1C N2C C5C 108.4(2) .
C3C N2C C5C 110.7(3) .
O1C N2C C4C 109.0(2) .
C3C N2C C4C 109.6(3) .
C5C N2C C4C 110.0(3) .
F2S C1S F1S 107.6(3) .
F2S C1S C2S 107.8(3) .
F1S C1S C2S 107.3(3) .
F2S C1S I1S 110.2(2) .
F1S C1S I1S 109.3(2) .
C2S C1S I1S 114.4(2) .
F3S C2S F4S 106.9(3) .
F3S C2S C1S 108.4(3) .
F4S C2S C1S 109.0(2) .
F3S C2S C3S 109.8(2) .
F4S C2S C3S 107.4(2) .
C1S C2S C3S 115.1(3) .
F5S C3S F6S 107.7(3) .
F5S C3S C4S 107.9(2) .
F6S C3S C4S 108.0(2) .
F5S C3S C2S 109.5(2) .
F6S C3S C2S 107.3(2) .
C4S C3S C2S 116.1(3) .
F8S C4S F7S 107.2(3) .
F8S C4S C3S 108.8(2) .
F7S C4S C3S 108.6(2) .
F8S C4S I2S 110.5(2) .
F7S C4S I2S 108.35(19) .
C3S C4S I2S 113.2(2) .
F2T C1T F1T 107.4(4) .
F2T C1T C2T 108.0(3) .
F1T C1T C2T 108.1(3) .
F2T C1T I1T 109.4(3) .
F1T C1T I1T 110.2(2) .
C2T C1T I1T 113.6(2) .
F3T C2T F4T 108.5(3) .
F3T C2T C1T 109.4(3) .
F4T C2T C1T 107.8(3) .
F3T C2T C3T 107.2(3) .
F4T C2T C3T 108.2(3) .
C1T C2T C3T 115.6(3) .
F6T C3T F5T 108.0(3) .
F6T C3T C4T 108.2(3) .
F5T C3T C4T 107.4(3) .
F6T C3T C2T 108.6(3) .
F5T C3T C2T 107.5(3) .
C4T C3T C2T 116.9(3) .
F7T C4T F8T 107.3(4) .
F7T C4T C3T 109.1(3) .
F8T C4T C3T 108.9(3) .
F7T C4T I2T 111.1(3) .
F8T C4T I2T 108.3(2) .
C3T C4T I2T 112.1(2) .
F1T' C1T' F2T' 107.4(10) .
F1T' C1T' C2T' 109.1(9) .
F2T' C1T' C2T' 109.1(7) .
F1T' C1T' I1T' 110.1(8) .
F2T' C1T' I1T' 108.3(6) .
C2T' C1T' I1T' 112.8(6) .
F4T' C2T' F3T' 107.5(9) .
F4T' C2T' C1T' 107.8(9) .
F3T' C2T' C1T' 107.9(7) .
F4T' C2T' C3T' 107.8(9) .
F3T' C2T' C3T' 108.3(7) .
C1T' C2T' C3T' 117.1(7) .
F5T' C3T' F6T' 108.1(9) .
F5T' C3T' C4T' 107.8(9) .
F6T' C3T' C4T' 107.5(7) .
F5T' C3T' C2T' 108.2(9) .
F6T' C3T' C2T' 109.4(7) .
C4T' C3T' C2T' 115.7(7) .
F8T' C4T' F7T' 107.8(10) .
F8T' C4T' C3T' 108.2(9) .
F7T' C4T' C3T' 107.4(8) .
F8T' C4T' I2T' 110.1(8) .
F7T' C4T' I2T' 110.0(7) .
C3T' C4T' I2T' 113.2(6) .
F2U C1U F1U 107.3(3) .
F2U C1U C2U 108.6(3) .
F1U C1U C2U 108.2(3) .
F2U C1U I1U 108.7(2) .
F1U C1U I1U 109.5(2) .
C2U C1U I1U 114.2(2) .
F4U C2U F3U 107.9(3) .
F4U C2U C1U 108.8(3) .
F3U C2U C1U 108.1(3) .
F4U C2U C3U 109.0(3) .
F3U C2U C3U 107.6(3) .
C1U C2U C3U 115.1(3) .
F6U C3U F5U 107.9(3) .
F6U C3U C4U 108.2(3) .
F5U C3U C4U 107.6(3) .
F6U C3U C2U 109.6(3) .
F5U C3U C2U 106.8(3) .
C4U C3U C2U 116.5(3) .
F7U C4U F8U 107.1(3) .
F7U C4U C3U 108.2(3) .
F8U C4U C3U 108.6(3) .
F7U C4U I2U 110.5(2) .
F8U C4U I2U 109.9(2) .
C3U C4U I2U 112.4(2) .
F1U' C1U' F2U' 107.7(11) .
F1U' C1U' C2U' 107.4(10) .
F2U' C1U' C2U' 107.4(10) .
F1U' C1U' I1U 110.9(9) .
F2U' C1U' I1U 109.7(9) .
C2U' C1U' I1U 113.4(7) .
F3U' C2U' F4U' 108.8(11) .
F3U' C2U' C1U' 108.8(10) .
F4U' C2U' C1U' 107.7(10) .
F3U' C2U' C3U' 109.7(10) .
F4U' C2U' C3U' 109.0(10) .
C1U' C2U' C3U' 112.7(8) .
F5U' C3U' F6U' 108.0(11) .
F5U' C3U' C4U' 107.9(10) .
F6U' C3U' C4U' 105.6(9) .
F5U' C3U' C2U' 109.3(10) .
F6U' C3U' C2U' 107.9(10) .
C4U' C3U' C2U' 117.8(9) .
F7U' C4U' F8U' 108.1(11) .
F7U' C4U' C3U' 109.6(10) .
F8U' C4U' C3U' 107.8(10) .
F7U' C4U' I2U' 111.2(9) .
F8U' C4U' I2U' 110.4(9) .
C3U' C4U' I2U' 109.8(7) .
F2V C1V F1V 106.9(3) .
F2V C1V C2V 108.6(3) .
F1V C1V C2V 108.6(3) .
F2V C1V I1V 110.3(2) .
F1V C1V I1V 109.6(2) .
C2V C1V I1V 112.6(2) .
F4V C2V F3V 108.3(3) .
F4V C2V C1V 109.0(3) .
F3V C2V C1V 107.3(3) .
F4V C2V C3V 107.7(2) .
F3V C2V C3V 108.5(2) .
C1V C2V C3V 115.8(2) .
F6V C3V F5V 108.1(3) .
F6V C3V C4V 108.5(3) .
F5V C3V C4V 107.2(3) .
F6V C3V C2V 108.1(3) .
F5V C3V C2V 109.0(2) .
C4V C3V C2V 115.6(3) .
F7V C4V F8V 107.2(3) .
F7V C4V C3V 109.6(3) .
F8V C4V C3V 109.3(3) .
F7V C4V I2V 108.8(2) .
F8V C4V I2V 110.0(2) .
C3V C4V I2V 111.9(2) .
F1W C1W F2W 106.8(3) .
F1W C1W C2W 109.2(3) .
F2W C1W C2W 109.0(3) .
F1W C1W I1W 110.1(2) .
F2W C1W I1W 109.5(2) .
C2W C1W I1W 112.1(2) .
F3W C2W F4W 107.9(3) .
F3W C2W C1W 108.1(3) .
F4W C2W C1W 107.7(3) .
F3W C2W C2W 108.6(3) 3_565
F4W C2W C2W 107.9(3) 3_565
C1W C2W C2W 116.3(3) 3_565
F2X C1X F1X 107.0(3) .
F2X C1X C2X 109.3(3) .
F1X C1X C2X 108.8(3) .
F2X C1X I1X 110.2(2) .
F1X C1X I1X 109.5(2) .
C2X C1X I1X 111.9(2) .
F4X C2X F3X 108.1(2) .
F4X C2X C1X 107.5(2) .
F3X C2X C1X 107.8(2) .
F4X C2X C2X 108.1(3) 3_665
F3X C2X C2X 107.7(3) 3_665
C1X C2X C2X 117.4(3) 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3A N2A 1.488(5) .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
C4A N2A 1.493(4) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5A N2A 1.479(4) .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
N2A O1A 1.407(3) .
C3B N2B 1.487(5) .
C3B H3B1 0.9800 .
C3B H3B2 0.9800 .
C3B H3B3 0.9800 .
C4B N2B 1.488(5) .
C4B H4B1 0.9800 .
C4B H4B2 0.9800 .
C4B H4B3 0.9800 .
C5B N2B 1.487(5) .
C5B H5B1 0.9800 .
C5B H5B2 0.9800 .
C5B H5B3 0.9800 .
N2B O1B 1.406(3) .
C3C N2C 1.491(5) .
C3C H3C1 0.9800 .
C3C H3C2 0.9800 .
C3C H3C3 0.9800 .
C4C N2C 1.498(4) .
C4C H4C1 0.9800 .
C4C H4C2 0.9800 .
C4C H4C3 0.9800 .
C5C N2C 1.493(4) .
C5C H5C1 0.9800 .
C5C H5C2 0.9800 .
C5C H5C3 0.9800 .
N2C O1C 1.401(3) .
C1S F2S 1.350(4) .
C1S F1S 1.354(4) .
C1S C2S 1.522(4) .
C1S I1S 2.152(3) .
C2S F3S 1.348(4) .
C2S F4S 1.351(3) .
C2S C3S 1.565(4) .
C3S F5S 1.345(3) .
C3S F6S 1.354(3) .
C3S C4S 1.526(4) .
C4S F8S 1.344(3) .
C4S F7S 1.354(3) .
C4S I2S 2.156(3) .
C1T F2T 1.345(5) .
C1T F1T 1.347(4) .
C1T C2T 1.534(5) .
C1T I1T 2.150(4) .
C2T F3T 1.338(4) .
C2T F4T 1.347(4) .
C2T C3T 1.561(4) .
C3T F6T 1.345(4) .
C3T F5T 1.352(4) .
C3T C4T 1.535(4) .
C4T F7T 1.346(5) .
C4T F8T 1.348(4) .
C4T I2T 2.161(4) .
C1T' F1T' 1.343(7) .
C1T' F2T' 1.345(7) .
C1T' C2T' 1.529(7) .
C1T' I1T' 2.154(7) .
C2T' F4T' 1.347(7) .
C2T' F3T' 1.350(7) .
C2T' C3T' 1.559(7) .
C3T' F5T' 1.345(7) .
C3T' F6T' 1.348(7) .
C3T' C4T' 1.535(7) .
C4T' F8T' 1.346(7) .
C4T' F7T' 1.348(7) .
C4T' I2T' 2.154(7) .
C1U F2U 1.342(4) .
C1U F1U 1.353(4) .
C1U C2U 1.529(4) .
C1U I1U 2.154(4) .
C2U F4U 1.341(3) .
C2U F3U 1.358(4) .
C2U C3U 1.563(4) .
C3U F6U 1.339(4) .
C3U F5U 1.353(3) .
C3U C4U 1.528(4) .
C4U F7U 1.346(4) .
C4U F8U 1.354(4) .
C4U I2U 2.159(4) .
I1U C1U' 2.146(7) .
C1U' F1U' 1.346(7) .
C1U' F2U' 1.347(7) .
C1U' C2U' 1.536(7) .
C2U' F3U' 1.342(7) .
C2U' F4U' 1.344(7) .
C2U' C3U' 1.555(7) .
C3U' F5U' 1.345(7) .
C3U' F6U' 1.352(7) .
C3U' C4U' 1.531(7) .
C4U' F7U' 1.341(7) .
C4U' F8U' 1.345(7) .
C4U' I2U' 2.155(7) .
C1V F2V 1.337(4) .
C1V F1V 1.344(4) .
C1V C2V 1.538(4) .
C1V I1V 2.157(3) .
C2V F4V 1.336(3) .
C2V F3V 1.339(3) .
C2V C3V 1.552(4) .
C3V F6V 1.338(4) .
C3V F5V 1.348(3) .
C3V C4V 1.536(4) .
C4V F7V 1.340(4) .
C4V F8V 1.340(3) .
C4V I2V 2.140(3) .
C1W F1W 1.340(4) .
C1W F2W 1.347(4) .
C1W C2W 1.527(4) .
C1W I1W 2.156(3) .
C2W F3W 1.341(3) .
C2W F4W 1.348(3) .
C2W C2W 1.554(6) 3_565
C1X F2X 1.347(4) .
C1X F1X 1.351(3) .
C1X C2X 1.534(4) .
C1X I1X 2.152(3) .
C2X F4X 1.349(3) .
C2X F3X 1.353(3) .
C2X C2X 1.546(6) 3_665
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
F2S C1S C2S F3S -169.3(2) .
F1S C1S C2S F3S -53.7(3) .
I1S C1S C2S F3S 67.7(3) .
F2S C1S C2S F4S 74.7(3) .
F1S C1S C2S F4S -169.7(3) .
I1S C1S C2S F4S -48.3(3) .
F2S C1S C2S C3S -46.0(3) .
F1S C1S C2S C3S 69.6(4) .
I1S C1S C2S C3S -169.0(2) .
F3S C2S C3S F5S 87.9(3) .
F4S C2S C3S F5S -156.3(2) .
C1S C2S C3S F5S -34.7(4) .
F3S C2S C3S F6S -155.5(2) .
F4S C2S C3S F6S -39.7(3) .
C1S C2S C3S F6S 81.9(3) .
F3S C2S C3S C4S -34.7(4) .
F4S C2S C3S C4S 81.2(3) .
C1S C2S C3S C4S -157.3(3) .
F5S C3S C4S F8S -174.9(3) .
F6S C3S C4S F8S 69.0(3) .
C2S C3S C4S F8S -51.5(3) .
F5S C3S C4S F7S -58.5(3) .
F6S C3S C4S F7S -174.6(2) .
C2S C3S C4S F7S 64.9(3) .
F5S C3S C4S I2S 61.9(3) .
F6S C3S C4S I2S -54.3(3) .
C2S C3S C4S I2S -174.7(2) .
F2T C1T C2T F3T 170.6(4) .
F1T C1T C2T F3T -73.6(4) .
I1T C1T C2T F3T 49.0(4) .
F2T C1T C2T F4T 52.8(4) .
F1T C1T C2T F4T 168.6(3) .
I1T C1T C2T F4T -68.8(3) .
F2T C1T C2T C3T -68.4(4) .
F1T C1T C2T C3T 47.4(4) .
I1T C1T C2T C3T 170.0(2) .
F3T C2T C3T F6T 166.4(3) .
F4T C2T C3T F6T -76.8(4) .
C1T C2T C3T F6T 44.2(4) .
F3T C2T C3T F5T 49.7(4) .
F4T C2T C3T F5T 166.6(3) .
C1T C2T C3T F5T -72.4(4) .
F3T C2T C3T C4T -70.9(4) .
F4T C2T C3T C4T 45.9(4) .
C1T C2T C3T C4T 166.9(3) .
F6T C3T C4T F7T 178.4(4) .
F5T C3T C4T F7T -65.2(4) .
C2T C3T C4T F7T 55.5(5) .
F6T C3T C4T F8T 61.6(4) .
F5T C3T C4T F8T 178.0(3) .
C2T C3T C4T F8T -61.3(4) .
F6T C3T C4T I2T -58.2(4) .
F5T C3T C4T I2T 58.2(3) .
C2T C3T C4T I2T 179.0(3) .
F1T' C1T' C2T' F4T' 178.5(13) .
F2T' C1T' C2T' F4T' 61.5(11) .
I1T' C1T' C2T' F4T' -58.8(10) .
F1T' C1T' C2T' F3T' -65.6(12) .
F2T' C1T' C2T' F3T' 177.4(10) .
I1T' C1T' C2T' F3T' 57.1(9) .
F1T' C1T' C2T' C3T' 56.9(12) .
F2T' C1T' C2T' C3T' -60.1(10) .
I1T' C1T' C2T' C3T' 179.5(8) .
F4T' C2T' C3T' F5T' 161.7(12) .
F3T' C2T' C3T' F5T' 45.6(13) .
C1T' C2T' C3T' F5T' -76.7(11) .
F4T' C2T' C3T' F6T' -80.8(12) .
F3T' C2T' C3T' F6T' 163.1(11) .
C1T' C2T' C3T' F6T' 40.9(11) .
F4T' C2T' C3T' C4T' 40.7(11) .
F3T' C2T' C3T' C4T' -75.4(10) .
C1T' C2T' C3T' C4T' 162.4(9) .
F5T' C3T' C4T' F8T' 168.1(13) .
F6T' C3T' C4T' F8T' 51.8(12) .
C2T' C3T' C4T' F8T' -70.7(12) .
F5T' C3T' C4T' F7T' -75.8(12) .
F6T' C3T' C4T' F7T' 167.9(10) .
C2T' C3T' C4T' F7T' 45.3(10) .
F5T' C3T' C4T' I2T' 45.8(11) .
F6T' C3T' C4T' I2T' -70.5(9) .
C2T' C3T' C4T' I2T' 167.0(7) .
F2U C1U C2U F4U 57.1(4) .
F1U C1U C2U F4U 173.3(3) .
I1U C1U C2U F4U -64.4(3) .
F2U C1U C2U F3U 174.1(3) .
F1U C1U C2U F3U -69.7(4) .
I1U C1U C2U F3U 52.6(3) .
F2U C1U C2U C3U -65.6(4) .
F1U C1U C2U C3U 50.6(4) .
I1U C1U C2U C3U 172.9(2) .
F4U C2U C3U F6U -80.2(3) .
F3U C2U C3U F6U 163.0(3) .
C1U C2U C3U F6U 42.4(4) .
F4U C2U C3U F5U 163.2(3) .
F3U C2U C3U F5U 46.4(3) .
C1U C2U C3U F5U -74.2(3) .
F4U C2U C3U C4U 43.1(4) .
F3U C2U C3U C4U -73.7(3) .
C1U C2U C3U C4U 165.7(3) .
F6U C3U C4U F7U 170.7(3) .
F5U C3U C4U F7U -73.0(3) .
C2U C3U C4U F7U 46.8(4) .
F6U C3U C4U F8U 54.9(4) .
F5U C3U C4U F8U 171.2(3) .
C2U C3U C4U F8U -69.1(4) .
F6U C3U C4U I2U -66.9(3) .
F5U C3U C4U I2U 49.3(3) .
C2U C3U C4U I2U 169.1(2) .
F1U' C1U' C2U' F3U' -74.8(19) .
F2U' C1U' C2U' F3U' 169.5(19) .
I1U C1U' C2U' F3U' 48.1(17) .
F1U' C1U' C2U' F4U' 167.4(19) .
F2U' C1U' C2U' F4U' 51.7(19) .
I1U C1U' C2U' F4U' -69.7(17) .
F1U' C1U' C2U' C3U' 47.1(17) .
F2U' C1U' C2U' C3U' -68.6(17) .
I1U C1U' C2U' C3U' 170.0(15) .
F3U' C2U' C3U' F5U' 44(2) .
F4U' C2U' C3U' F5U' 163(2) .
C1U' C2U' C3U' F5U' -77.1(19) .
F3U' C2U' C3U' F6U' 162(2) .
F4U' C2U' C3U' F6U' -79(2) .
C1U' C2U' C3U' F6U' 40.1(19) .
F3U' C2U' C3U' C4U' -79.1(19) .
F4U' C2U' C3U' C4U' 39.9(19) .
C1U' C2U' C3U' C4U' 159.4(17) .
F5U' C3U' C4U' F7U' -64(2) .
F6U' C3U' C4U' F7U' -179.6(19) .
C2U' C3U' C4U' F7U' 60.0(18) .
F5U' C3U' C4U' F8U' 178(2) .
F6U' C3U' C4U' F8U' 63.0(19) .
C2U' C3U' C4U' F8U' -57.4(18) .
F5U' C3U' C4U' I2U' 58.1(18) .
F6U' C3U' C4U' I2U' -57.2(17) .
C2U' C3U' C4U' I2U' -177.7(16) .
F2V C1V C2V F4V 70.7(3) .
F1V C1V C2V F4V -173.4(3) .
I1V C1V C2V F4V -51.8(3) .
F2V C1V C2V F3V -172.2(3) .
F1V C1V C2V F3V -56.3(3) .
I1V C1V C2V F3V 65.4(3) .
F2V C1V C2V C3V -50.9(4) .
F1V C1V C2V C3V 65.0(4) .
I1V C1V C2V C3V -173.3(2) .
F4V C2V C3V F6V -50.3(3) .
F3V C2V C3V F6V -167.3(2) .
C1V C2V C3V F6V 72.0(3) .
F4V C2V C3V F5V -167.6(3) .
F3V C2V C3V F5V 75.4(3) .
C1V C2V C3V F5V -45.3(4) .
F4V C2V C3V C4V 71.6(3) .
F3V C2V C3V C4V -45.5(3) .
C1V C2V C3V C4V -166.2(3) .
F6V C3V C4V F7V -173.3(3) .
F5V C3V C4V F7V -56.7(3) .
C2V C3V C4V F7V 65.1(3) .
F6V C3V C4V F8V 69.5(3) .
F5V C3V C4V F8V -173.9(3) .
C2V C3V C4V F8V -52.1(4) .
F6V C3V C4V I2V -52.5(3) .
F5V C3V C4V I2V 64.0(3) .
C2V C3V C4V I2V -174.1(2) .
F1W C1W C2W F3W -65.6(3) .
F2W C1W C2W F3W 178.0(3) .
I1W C1W C2W F3W 56.7(3) .
F1W C1W C2W F4W 178.1(3) .
F2W C1W C2W F4W 61.6(3) .
I1W C1W C2W F4W -59.7(3) .
F1W C1W C2W C2W 56.9(4) 3_565
F2W C1W C2W C2W -59.5(4) 3_565
I1W C1W C2W C2W 179.2(3) 3_565
F2X C1X C2X F4X 63.3(3) .
F1X C1X C2X F4X 179.8(2) .
I1X C1X C2X F4X -59.0(3) .
F2X C1X C2X F3X 179.6(2) .
F1X C1X C2X F3X -63.9(3) .
I1X C1X C2X F3X 57.2(3) .
F2X C1X C2X C2X -58.7(4) 3_665
F1X C1X C2X C2X 57.8(4) 3_665
I1X C1X C2X C2X 179.0(3) 3_665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203845
