#------------------------------------------------------------------------------
#$Date: 2017-08-18 05:18:56 +0300 (Fri, 18 Aug 2017) $
#$Revision: 199831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228931.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_7228931
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         '3.6(C4 F8 I2), 2(C9 H13 N O)'
_chemical_formula_sum            'C32.4 H26 F28.8 I7.2 N2 O2'
_chemical_formula_weight         1936.23
_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                 105.4035(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6238(3)
_cell_length_b                   11.3737(3)
_cell_length_c                   21.9526(4)
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    170.0(1)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.407
_cell_volume                     3038.72(12)
_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
'OLEX2 (Dolomanov et al., 2009) & WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22249
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.851
_diffrn_reflns_theta_min         2.033
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.679
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     2839
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0581
_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)+(0.0944P)²+14.9138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5185
_reflns_number_total             6428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01381g2.cif
_cod_data_source_block           2_DI4
_cod_original_formula_sum        'C32.40 H26 F28.80 I7.20 N2 O2'
_cod_database_code               7228931
_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   0.350
_shelx_estimated_absorpt_t_max   0.842
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 0.4801(6) 0.4814(7) 0.0972(3) 0.0438(17) Uani 1 1 d . . . . .
H3A1 H 0.526174 0.553074 0.102066 0.053 Uiso 1 1 calc R U . . .
H3A2 H 0.527590 0.413598 0.094055 0.053 Uiso 1 1 calc R U . . .
C4A C 0.3920(6) 0.4907(7) 0.0369(3) 0.0393(15) Uani 1 1 d . . . . .
C5A C 0.3510(7) 0.5998(7) 0.0130(4) 0.0506(18) Uani 1 1 d . . . . .
H5A H 0.379606 0.668732 0.036017 0.061 Uiso 1 1 calc R U . . .
C6A C 0.2697(8) 0.6110(8) -0.0431(4) 0.060(2) Uani 1 1 d . . . . .
H6A H 0.242253 0.686216 -0.058385 0.071 Uiso 1 1 calc R U . . .
C7A C 0.2290(7) 0.5093(9) -0.0769(4) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.171240 0.514582 -0.114733 0.069 Uiso 1 1 calc R U . . .
C8A C 0.2729(8) 0.4006(9) -0.0552(4) 0.062(2) Uani 1 1 d . . . . .
H8A H 0.248168 0.331742 -0.079277 0.074 Uiso 1 1 calc R U . . .
C9A C 0.3521(7) 0.3926(7) 0.0011(4) 0.0511(19) Uani 1 1 d . . . . .
H9A H 0.380270 0.317364 0.015904 0.061 Uiso 1 1 calc R U . . .
C10A C 0.3763(8) 0.3568(10) 0.1530(4) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.417827 0.291318 0.141690 0.103 Uiso 1 1 calc R U . . .
H10B H 0.305964 0.364928 0.120878 0.103 Uiso 1 1 calc R U . . .
H10C H 0.362713 0.341380 0.194165 0.103 Uiso 1 1 calc R U . . .
C11A C 0.3763(9) 0.5716(11) 0.1650(4) 0.076(3) Uani 1 1 d . . . . .
H11A H 0.354916 0.564162 0.204610 0.114 Uiso 1 1 calc R U . . .
H11B H 0.310198 0.577842 0.129593 0.114 Uiso 1 1 calc R U . . .
H11C H 0.421442 0.642158 0.166594 0.114 Uiso 1 1 calc R U . . .
N2A N 0.4401(5) 0.4666(6) 0.1562(3) 0.0403(13) Uani 1 1 d . . . . .
O1A O 0.5326(4) 0.4587(5) 0.2080(2) 0.0436(12) Uani 1 1 d . . . . .
C1S C 0.8329(7) 0.1753(8) 0.2134(5) 0.055(2) Uani 0.596(15) 1 d D U P A 1
C2S C 0.9426(6) 0.2421(8) 0.2324(5) 0.046(2) Uani 0.596(15) 1 d D U P A 1
C3S C 1.0483(6) 0.1748(9) 0.2456(5) 0.044(2) Uani 0.596(15) 1 d D U P A 1
C4S C 1.1565(7) 0.2427(8) 0.2547(5) 0.061(3) Uani 0.596(15) 1 d D U P A 1
F1S F 0.8384(9) 0.0861(8) 0.2545(7) 0.073(3) Uani 0.596(15) 1 d D U P A 1
F2S F 0.8194(9) 0.1299(11) 0.1550(5) 0.073(3) Uani 0.596(15) 1 d D U P A 1
F3S F 0.9449(10) 0.3018(11) 0.2863(5) 0.062(3) Uani 0.596(15) 1 d D U P A 1
F4S F 0.9394(9) 0.3235(10) 0.1874(6) 0.059(3) Uani 0.596(15) 1 d D U P A 1
F5S F 1.0606(11) 0.1197(12) 0.3018(6) 0.067(3) Uani 0.596(15) 1 d D U P A 1
F6S F 1.0424(11) 0.0913(11) 0.2021(6) 0.072(3) Uani 0.596(15) 1 d D U P A 1
F7S F 1.1672(9) 0.3092(9) 0.3068(7) 0.081(3) Uani 0.596(15) 1 d D U P A 1
F8S F 1.1496(8) 0.3165(10) 0.2062(7) 0.078(3) Uani 0.596(15) 1 d D U P A 1
I1S I 0.69511(4) 0.28758(5) 0.21311(2) 0.04739(17) Uani 1 1 d D . . . .
I2S I 1.29593(4) 0.12695(5) 0.26651(3) 0.05078(18) Uani 1 1 d D . . . .
C1S' C 0.8362(8) 0.1739(9) 0.2285(7) 0.059(3) Uani 0.404(15) 1 d D U P A 2
C2S' C 0.9422(7) 0.2400(11) 0.2277(6) 0.050(3) Uani 0.404(15) 1 d D U P A 2
C3S' C 1.0449(7) 0.1692(11) 0.2355(7) 0.046(3) Uani 0.404(15) 1 d D U P A 2
C4S' C 1.1513(8) 0.2339(10) 0.2348(7) 0.061(3) Uani 0.404(15) 1 d D U P A 2
F1S' F 0.8535(12) 0.1193(15) 0.2847(8) 0.074(4) Uani 0.404(15) 1 d D U P A 2
F2S' F 0.8198(11) 0.0933(12) 0.1819(9) 0.073(4) Uani 0.404(15) 1 d D U P A 2
F3S' F 0.9580(14) 0.3272(13) 0.2704(8) 0.059(4) Uani 0.404(15) 1 d D U P A 2
F4S' F 0.9215(14) 0.2902(16) 0.1697(7) 0.061(4) Uani 0.404(15) 1 d D U P A 2
F5S' F 1.0627(15) 0.0989(16) 0.2859(8) 0.057(4) Uani 0.404(15) 1 d D U P A 2
F6S' F 1.0264(15) 0.0977(16) 0.1841(9) 0.071(4) Uani 0.404(15) 1 d D U P A 2
F7S' F 1.1612(11) 0.3306(10) 0.2707(10) 0.077(4) Uani 0.404(15) 1 d D U P A 2
F8S' F 1.1388(11) 0.2660(16) 0.1741(7) 0.072(4) Uani 0.404(15) 1 d D U P A 2
C1T C 0.4526(8) 0.4302(7) 0.4153(4) 0.080(3) Uani 0.684(7) 1 d D U P B 1
C2T C 0.5159(7) 0.5093(7) 0.4699(3) 0.092(3) Uani 0.684(7) 1 d D U P B 1
F1T F 0.3470(7) 0.4580(10) 0.4096(4) 0.103(3) Uani 0.684(7) 1 d D U P B 1
F2T F 0.4692(10) 0.3192(6) 0.4360(4) 0.098(3) Uani 0.684(7) 1 d D U P B 1
F3T F 0.4981(11) 0.6213(6) 0.4479(4) 0.101(3) Uani 0.684(7) 1 d D U P B 1
F4T F 0.6221(7) 0.4814(13) 0.4759(4) 0.119(3) Uani 0.684(7) 1 d D U P B 1
I1T I 0.4978(2) 0.4480(2) 0.32810(11) 0.0474(4) Uani 0.684(7) 1 d D U P B 1
C1T' C 0.5775(11) 0.4848(12) 0.4383(5) 0.090(4) Uani 0.316(7) 1 d D U P B 2
C2T' C 0.4770(10) 0.4893(10) 0.4658(3) 0.104(4) Uani 0.316(7) 1 d D U P B 2
F1T' F 0.6369(15) 0.3932(16) 0.4674(6) 0.097(5) Uani 0.316(7) 1 d D U P B 2
F2T' F 0.6305(15) 0.5854(15) 0.4587(6) 0.095(4) Uani 0.316(7) 1 d D U P B 2
F3T' F 0.4262(17) 0.3861(16) 0.4478(9) 0.114(4) Uani 0.316(7) 1 d D U P B 2
F4T' F 0.4128(16) 0.5762(18) 0.4350(7) 0.106(4) Uani 0.316(7) 1 d D U P B 2
I1T' I 0.5346(6) 0.4657(5) 0.3374(2) 0.0592(11) Uani 0.316(7) 1 d D U P B 2
C1U C 0.9167(14) 0.3478(10) 0.4682(8) 0.163(6) Uani 0.375(2) 1 d D U P C 1
C2U C 1.0093(13) 0.4405(7) 0.4874(6) 0.164(7) Uani 0.375(2) 1 d D U P C 1
F1U F 0.8481(17) 0.3861(15) 0.4137(10) 0.170(7) Uani 0.375(2) 1 d D U P C 1
F2U F 0.865(2) 0.3529(16) 0.5145(12) 0.172(7) Uani 0.375(2) 1 d D U P C 1
F3U F 1.044(2) 0.457(2) 0.4346(9) 0.170(7) Uani 0.375(2) 1 d D U P C 1
F4U F 1.0936(16) 0.3879(17) 0.5299(12) 0.190(8) Uani 0.375(2) 1 d D U P C 1
I1U I 0.9629(3) 0.1705(4) 0.4529(2) 0.1326(12) Uani 0.375(2) 1 d D U P C 1
C1U' C 0.923(3) 0.3354(19) 0.4979(18) 0.161(7) Uani 0.1123(12) 1 d D U P D -2
C2U' C 0.961(3) 0.4362(17) 0.4617(16) 0.167(7) Uani 0.1123(12) 1 d D U P D -2
C3U' C 0.938(3) 0.5579(17) 0.4804(16) 0.154(8) Uani 0.1123(12) 1 d D U P D -2
C4U' C 1.033(2) 0.647(2) 0.4987(15) 0.130(9) Uani 0.1123(12) 1 d D U P D -2
F1U' F 0.815(2) 0.321(3) 0.470(3) 0.163(8) Uani 0.1123(12) 1 d D U P D -2
F2U' F 0.936(6) 0.376(3) 0.557(2) 0.158(8) Uani 0.1123(12) 1 d D U P D -2
F3U' F 0.910(6) 0.419(3) 0.4000(15) 0.166(8) Uani 0.1123(12) 1 d D U P D -2
F4U' F 1.070(4) 0.422(3) 0.468(3) 0.173(8) Uani 0.1123(12) 1 d D U P D -2
F5U' F 0.861(3) 0.607(3) 0.432(2) 0.153(12) Uani 0.1123(12) 1 d D U P D -2
F6U' F 0.895(4) 0.552(3) 0.530(2) 0.157(11) Uani 0.1123(12) 1 d D U P D -2
F7U' F 1.072(4) 0.659(3) 0.448(2) 0.123(11) Uani 0.1123(12) 1 d D U P D -2
F8U' F 1.112(3) 0.599(3) 0.546(2) 0.146(11) Uani 0.1123(12) 1 d D U P D -2
I1U' I 1.0101(10) 0.1728(14) 0.4998(7) 0.1326(12) Uani 0.1123(12) 1 d D U P D
-2
I2U' I 0.9845(12) 0.8155(16) 0.5269(9) 0.1326(12) Uani 0.1123(12) 1 d D . P D
-2
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'
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
C4A C3A N2A 115.2(6) . .
C4A C3A H3A1 108.5 . .
N2A C3A H3A1 108.5 . .
C4A C3A H3A2 108.5 . .
N2A C3A H3A2 108.5 . .
H3A1 C3A H3A2 107.5 . .
C9A C4A C5A 117.6(7) . .
C9A C4A C3A 121.5(7) . .
C5A C4A C3A 120.8(7) . .
C6A C5A C4A 122.0(8) . .
C6A C5A H5A 119.0 . .
C4A C5A H5A 119.0 . .
C5A C6A C7A 118.6(8) . .
C5A C6A H6A 120.7 . .
C7A C6A H6A 120.7 . .
C8A C7A C6A 119.9(8) . .
C8A C7A H7A 120.0 . .
C6A C7A H7A 120.0 . .
C9A C8A C7A 119.9(9) . .
C9A C8A H8A 120.0 . .
C7A C8A H8A 120.0 . .
C8A C9A C4A 121.9(8) . .
C8A C9A H9A 119.1 . .
C4A C9A H9A 119.1 . .
N2A C10A H10A 109.5 . .
N2A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
N2A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
N2A C11A H11A 109.5 . .
N2A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
N2A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
O1A N2A C10A 108.1(6) . .
O1A N2A C11A 108.2(6) . .
C10A N2A C11A 112.3(8) . .
O1A N2A C3A 107.8(5) . .
C10A N2A C3A 110.6(6) . .
C11A N2A C3A 109.7(6) . .
F1S C1S F2S 108.6(8) . .
F1S C1S C2S 108.0(7) . .
F2S C1S C2S 108.9(7) . .
F1S C1S I1S 110.2(6) . .
F2S C1S I1S 109.0(6) . .
C2S C1S I1S 112.1(5) . .
F4S C2S F3S 106.6(8) . .
F4S C2S C3S 110.2(7) . .
F3S C2S C3S 106.0(7) . .
F4S C2S C1S 106.9(7) . .
F3S C2S C1S 107.0(7) . .
C3S C2S C1S 119.4(7) . .
F6S C3S F5S 107.1(8) . .
F6S C3S C2S 110.3(7) . .
F5S C3S C2S 107.1(7) . .
F6S C3S C4S 109.2(7) . .
F5S C3S C4S 103.4(7) . .
C2S C3S C4S 119.0(7) . .
F8S C4S F7S 107.0(9) . .
F8S C4S C3S 110.2(7) . .
F7S C4S C3S 106.1(7) . .
F8S C4S I2S 110.9(6) . .
F7S C4S I2S 110.2(6) . .
C3S C4S I2S 112.2(6) . .
F1S' C1S' F2S' 109.6(10) . .
F1S' C1S' C2S' 107.9(8) . .
F2S' C1S' C2S' 106.3(8) . .
F1S' C1S' I1S 110.3(7) . .
F2S' C1S' I1S 109.6(7) . .
C2S' C1S' I1S 113.0(6) . .
F3S' C2S' F4S' 107.4(10) . .
F3S' C2S' C3S' 110.7(8) . .
F4S' C2S' C3S' 106.2(8) . .
F3S' C2S' C1S' 108.7(8) . .
F4S' C2S' C1S' 105.4(8) . .
C3S' C2S' C1S' 117.8(8) . .
F5S' C3S' F6S' 106.5(10) . .
F5S' C3S' C2S' 111.5(9) . .
F6S' C3S' C2S' 105.8(8) . .
F5S' C3S' C4S' 109.9(8) . .
F6S' C3S' C4S' 103.7(8) . .
C2S' C3S' C4S' 118.4(8) . .
F7S' C4S' F8S' 109.1(10) . .
F7S' C4S' C3S' 109.5(8) . .
F8S' C4S' C3S' 105.4(8) . .
F7S' C4S' I2S 109.6(7) . .
F8S' C4S' I2S 109.8(7) . .
C3S' C4S' I2S 113.3(6) . .
F2T C1T F1T 108.3(8) . .
F2T C1T C2T 106.5(7) . .
F1T C1T C2T 103.4(7) . .
F2T C1T I1T 109.7(6) . .
F1T C1T I1T 112.8(6) . .
C2T C1T I1T 115.7(5) . .
F4T C2T F3T 108.7(9) . .
F4T C2T C2T 111.9(9) . 3_666
F3T C2T C2T 112.9(8) . 3_666
F4T C2T C1T 103.6(7) . .
F3T C2T C1T 105.5(6) . .
C2T C2T C1T 113.5(9) 3_666 .
F2T' C1T' F1T' 109.7(11) . .
F2T' C1T' C2T' 103.3(9) . .
F1T' C1T' C2T' 104.6(9) . .
F2T' C1T' I1T' 113.4(8) . .
F1T' C1T' I1T' 111.6(8) . .
C2T' C1T' I1T' 113.5(7) . .
F4T' C2T' F3T' 108.5(11) . .
F4T' C2T' C1T' 106.0(9) . .
F3T' C2T' C1T' 103.5(9) . .
C2T' C2T' C1T' 105.1(11) 3_666 .
F2U C1U F1U 109.2(12) . .
F2U C1U C2U 104.3(10) . .
F1U C1U C2U 106.4(10) . .
F2U C1U I1U 111.3(9) . .
F1U C1U I1U 107.6(9) . .
C2U C1U I1U 117.7(7) . .
F4U C2U F3U 105.8(12) . .
F4U C2U C2U 108.3(11) . 3_766
F3U C2U C2U 108.0(11) . 3_766
F4U C2U C1U 106.6(10) . .
F3U C2U C1U 104.8(9) . .
C2U C2U C1U 122.3(15) 3_766 .
F2U' C1U' F1U' 108.9(13) . .
F2U' C1U' C2U' 105.6(10) . .
F1U' C1U' C2U' 106.0(10) . .
F2U' C1U' I1U' 110.2(10) . .
F1U' C1U' I1U' 111.0(10) . .
C2U' C1U' I1U' 114.9(9) . .
F4U' C2U' F3U' 107.1(13) . .
F4U' C2U' C3U' 110.3(11) . .
F3U' C2U' C3U' 109.3(11) . .
F4U' C2U' C1U' 107.5(10) . .
F3U' C2U' C1U' 106.3(10) . .
C3U' C2U' C1U' 115.9(12) . .
F5U' C3U' F6U' 107.0(13) . .
F5U' C3U' C2U' 108.6(11) . .
F6U' C3U' C2U' 108.8(11) . .
F5U' C3U' C4U' 106.5(10) . .
F6U' C3U' C4U' 106.0(10) . .
C2U' C3U' C4U' 119.3(12) . .
F7U' C4U' F8U' 109.2(13) . .
F7U' C4U' C3U' 106.0(10) . .
F8U' C4U' C3U' 107.4(11) . .
F7U' C4U' I2U' 110.2(10) . .
F8U' C4U' I2U' 110.3(10) . .
C3U' C4U' I2U' 113.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3A C4A 1.490(10) .
C3A N2A 1.521(8) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A C9A 1.381(11) .
C4A C5A 1.393(11) .
C5A C6A 1.385(12) .
C5A H5A 0.9500 .
C6A C7A 1.396(13) .
C6A H6A 0.9500 .
C7A C8A 1.387(14) .
C7A H7A 0.9500 .
C8A C9A 1.370(12) .
C8A H8A 0.9500 .
C9A H9A 0.9500 .
C10A N2A 1.478(11) .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C11A N2A 1.481(11) .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
N2A O1A 1.399(8) .
C1S F1S 1.347(7) .
C1S F2S 1.349(7) .
C1S C2S 1.537(9) .
C1S I1S 2.157(8) .
C2S F4S 1.347(7) .
C2S F3S 1.359(7) .
C2S C3S 1.497(10) .
C3S F6S 1.336(7) .
C3S F5S 1.355(7) .
C3S C4S 1.535(9) .
C4S F8S 1.339(7) .
C4S F7S 1.349(8) .
C4S I2S 2.158(8) .
I1S C1S' 2.153(9) .
I2S C4S' 2.150(9) .
C1S' F1S' 1.346(8) .
C1S' F2S' 1.349(8) .
C1S' C2S' 1.539(10) .
C2S' F3S' 1.343(8) .
C2S' F4S' 1.356(8) .
C2S' C3S' 1.497(11) .
C3S' F5S' 1.335(7) .
C3S' F6S' 1.360(8) .
C3S' C4S' 1.534(10) .
C4S' F7S' 1.339(8) .
C4S' F8S' 1.351(8) .
C1T F2T 1.340(7) .
C1T F1T 1.344(8) .
C1T C2T 1.542(10) .
C1T I1T 2.147(8) .
C2T F4T 1.350(8) .
C2T F3T 1.359(7) .
C2T C2T 1.495(11) 3_666
C1T' F2T' 1.340(8) .
C1T' F1T' 1.343(8) .
C1T' C2T' 1.545(11) .
C1T' I1T' 2.146(9) .
C2T' F4T' 1.341(8) .
C2T' F3T' 1.346(8) .
C2T' C2T' 1.478(11) 3_666
C1U F2U 1.349(8) .
C1U F1U 1.349(8) .
C1U C2U 1.546(11) .
C1U I1U 2.150(9) .
C2U F4U 1.355(8) .
C2U F3U 1.359(8) .
C2U C2U 1.504(12) 3_766
C1U' F2U' 1.347(8) .
C1U' F1U' 1.347(8) .
C1U' C2U' 1.543(11) .
C1U' I1U' 2.147(9) .
C2U' F4U' 1.347(8) .
C2U' F3U' 1.350(8) .
C2U' C3U' 1.494(12) .
C3U' F5U' 1.351(8) .
C3U' F6U' 1.353(8) .
C3U' C4U' 1.539(11) .
C4U' F7U' 1.345(8) .
C4U' F8U' 1.345(8) .
C4U' I2U' 2.153(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 C3A C4A C9A -91.4(9) .
N2A C3A C4A C5A 91.9(9) .
C9A C4A C5A C6A 2.7(12) .
C3A C4A C5A C6A 179.4(8) .
C4A C5A C6A C7A -0.7(13) .
C5A C6A C7A C8A -2.4(14) .
C6A C7A C8A C9A 3.5(14) .
C7A C8A C9A C4A -1.4(14) .
C5A C4A C9A C8A -1.6(12) .
C3A C4A C9A C8A -178.4(8) .
C4A C3A N2A O1A 179.6(6) .
C4A C3A N2A C10A 61.6(9) .
C4A C3A N2A C11A -62.8(9) .
F1S C1S C2S F4S 174.2(9) .
F2S C1S C2S F4S 56.5(10) .
I1S C1S C2S F4S -64.2(8) .
F1S C1S C2S F3S -71.8(10) .
F2S C1S C2S F3S 170.4(9) .
I1S C1S C2S F3S 49.7(8) .
F1S C1S C2S C3S 48.3(10) .
F2S C1S C2S C3S -69.4(9) .
I1S C1S C2S C3S 169.9(6) .
F4S C2S C3S F6S -80.7(12) .
F3S C2S C3S F6S 164.3(10) .
C1S C2S C3S F6S 43.6(11) .
F4S C2S C3S F5S 163.1(10) .
F3S C2S C3S F5S 48.1(11) .
C1S C2S C3S F5S -72.6(10) .
F4S C2S C3S C4S 46.5(10) .
F3S C2S C3S C4S -68.5(9) .
C1S C2S C3S C4S 170.8(8) .
F6S C3S C4S F8S 76.0(11) .
F5S C3S C4S F8S -170.3(10) .
C2S C3S C4S F8S -51.8(10) .
F6S C3S C4S F7S -168.5(10) .
F5S C3S C4S F7S -54.8(10) .
C2S C3S C4S F7S 63.7(9) .
F6S C3S C4S I2S -48.1(9) .
F5S C3S C4S I2S 65.6(9) .
C2S C3S C4S I2S -175.9(6) .
F1S' C1S' C2S' F3S' -66.8(13) .
F2S' C1S' C2S' F3S' 175.6(11) .
I1S C1S' C2S' F3S' 55.4(11) .
F1S' C1S' C2S' F4S' 178.2(11) .
F2S' C1S' C2S' F4S' 60.7(12) .
I1S C1S' C2S' F4S' -59.5(10) .
F1S' C1S' C2S' C3S' 60.0(11) .
F2S' C1S' C2S' C3S' -57.5(11) .
I1S C1S' C2S' C3S' -177.8(8) .
F3S' C2S' C3S' F5S' 74.9(15) .
F4S' C2S' C3S' F5S' -168.8(12) .
C1S' C2S' C3S' F5S' -50.9(13) .
F3S' C2S' C3S' F6S' -169.7(12) .
F4S' C2S' C3S' F6S' -53.4(14) .
C1S' C2S' C3S' F6S' 64.4(12) .
F3S' C2S' C3S' C4S' -54.1(12) .
F4S' C2S' C3S' C4S' 62.3(12) .
C1S' C2S' C3S' C4S' -179.9(9) .
F5S' C3S' C4S' F7S' -85.0(14) .
F6S' C3S' C4S' F7S' 161.5(12) .
C2S' C3S' C4S' F7S' 44.7(12) .
F5S' C3S' C4S' F8S' 157.8(13) .
F6S' C3S' C4S' F8S' 44.3(13) .
C2S' C3S' C4S' F8S' -72.5(11) .
F5S' C3S' C4S' I2S 37.8(12) .
F6S' C3S' C4S' I2S -75.7(11) .
C2S' C3S' C4S' I2S 167.4(8) .
F2T C1T C2T F4T 65.7(10) .
F1T C1T C2T F4T 179.8(8) .
I1T C1T C2T F4T -56.4(8) .
F2T C1T C2T F3T 179.9(8) .
F1T C1T C2T F3T -66.0(9) .
I1T C1T C2T F3T 57.8(8) .
F2T C1T C2T C2T -55.9(10) 3_666
F1T C1T C2T C2T 58.2(10) 3_666
I1T C1T C2T C2T -178.0(8) 3_666
F2T' C1T' C2T' F4T' 68.5(13) .
F1T' C1T' C2T' F4T' -176.6(12) .
I1T' C1T' C2T' F4T' -54.7(11) .
F2T' C1T' C2T' F3T' -177.3(12) .
F1T' C1T' C2T' F3T' -62.5(13) .
I1T' C1T' C2T' F3T' 59.4(11) .
F2T' C1T' C2T' C2T' -53.0(13) 3_666
F1T' C1T' C2T' C2T' 61.9(13) 3_666
I1T' C1T' C2T' C2T' -176.3(11) 3_666
F2U C1U C2U F4U 82.5(16) .
F1U C1U C2U F4U -162.1(15) .
I1U C1U C2U F4U -41.5(14) .
F2U C1U C2U F3U -165.7(15) .
F1U C1U C2U F3U -50.3(15) .
I1U C1U C2U F3U 70.4(13) .
F2U C1U C2U C2U -42.7(16) 3_766
F1U C1U C2U C2U 72.7(16) 3_766
I1U C1U C2U C2U -166.6(14) 3_766
F2U' C1U' C2U' F4U' 90(3) .
F1U' C1U' C2U' F4U' -155(2) .
I1U' C1U' C2U' F4U' -32(2) .
F2U' C1U' C2U' F3U' -156(2) .
F1U' C1U' C2U' F3U' -40(2) .
I1U' C1U' C2U' F3U' 82(2) .
F2U' C1U' C2U' C3U' -34(2) .
F1U' C1U' C2U' C3U' 81(2) .
I1U' C1U' C2U' C3U' -156(2) .
F4U' C2U' C3U' F5U' 126(3) .
F3U' C2U' C3U' F5U' 9(3) .
C1U' C2U' C3U' F5U' -111(3) .
F4U' C2U' C3U' F6U' -117(3) .
F3U' C2U' C3U' F6U' 125(3) .
C1U' C2U' C3U' F6U' 5(3) .
F4U' C2U' C3U' C4U' 4(3) .
F3U' C2U' C3U' C4U' -113(3) .
C1U' C2U' C3U' C4U' 127(2) .
F5U' C3U' C4U' F7U' -63(2) .
F6U' C3U' C4U' F7U' -176(2) .
C2U' C3U' C4U' F7U' 60.7(19) .
F5U' C3U' C4U' F8U' -179(2) .
F6U' C3U' C4U' F8U' 67(2) .
C2U' C3U' C4U' F8U' -56(2) .
F5U' C3U' C4U' I2U' 59(2) .
F6U' C3U' C4U' I2U' -55(2) .
C2U' C3U' C4U' I2U' -178.2(17) .
