#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:16:14 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180497 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/66/7216666.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_7216666
loop_
_publ_author_name
'Aakeröy, Christer B.'
'Wijethunga, Tharanga K.'
'Haj, Mohammad Abul'
'Desper, John'
'Moore, Curtis'
_publ_section_title
;
 The structural landscape of heteroaryl-2-imidazoles: competing halogen-
 and hydrogen-bond interactions
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7218
_journal_paper_doi               10.1039/C4CE00803K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
;
(C8 H7 N3) (C6 F4 I2)
;
_chemical_formula_sum            'C14 H7 F4 I2 N3'
_chemical_formula_weight         547.03
_chemical_name_systematic
;
TW-1-R38 2-(2-pyridyl)-imidazole, 1,4-diiodotetrafluorobenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.841(2)
_cell_angle_beta                 92.190(2)
_cell_angle_gamma                106.005(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3920(5)
_cell_length_b                   10.5244(6)
_cell_length_c                   17.4011(10)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      2.44
_cell_volume                     1569.34(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23253
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    4.050
_exptl_absorpt_correction_T_max  0.7376
_exptl_absorpt_correction_T_min  0.4190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.605
_refine_diff_density_min         -2.554
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                8146
_reflns_number_total             9317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00803k2.cif
_cod_data_source_block           A3D8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216657--7216671.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216666
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N11 N 0.2055(3) 0.2586(3) 0.73188(14) 0.0173(4) Uani 1 1 d .
H11 H 0.174(4) 0.277(4) 0.774(2) 0.021 Uiso 1 1 d .
C12 C 0.2086(3) 0.3160(3) 0.67148(15) 0.0153(5) Uani 1 1 d .
N13 N 0.2949(3) 0.2722(2) 0.61776(13) 0.0174(4) Uani 1 1 d .
C14 C 0.3484(3) 0.1820(3) 0.64539(17) 0.0196(5) Uani 1 1 d .
H14A H 0.4131 0.1330 0.6191 0.024 Uiso 1 1 calc R
C15 C 0.2948(3) 0.1731(3) 0.71623(17) 0.0194(5) Uani 1 1 d .
H15A H 0.3153 0.1190 0.7480 0.023 Uiso 1 1 calc R
N21 N 0.0289(3) 0.4322(3) 0.72182(14) 0.0199(5) Uani 1 1 d .
C22 C 0.1271(3) 0.4147(3) 0.66800(15) 0.0150(5) Uani 1 1 d .
C23 C 0.1516(3) 0.4858(3) 0.61134(17) 0.0211(5) Uani 1 1 d .
H23A H 0.2216 0.4711 0.5743 0.025 Uiso 1 1 calc R
C24 C 0.0721(4) 0.5783(3) 0.60979(19) 0.0252(6) Uani 1 1 d .
H24A H 0.0861 0.6274 0.5713 0.030 Uiso 1 1 calc R
C25 C -0.0282(4) 0.5980(3) 0.6653(2) 0.0274(6) Uani 1 1 d .
H25A H -0.0836 0.6614 0.6660 0.033 Uiso 1 1 calc R
C26 C -0.0452(3) 0.5232(3) 0.71924(18) 0.0247(6) Uani 1 1 d .
H26A H -0.1140 0.5371 0.7571 0.030 Uiso 1 1 calc R
N31 N 0.8521(3) 0.3031(3) -0.16954(14) 0.0193(5) Uani 1 1 d .
H31 H 0.911(4) 0.330(4) -0.202(2) 0.023 Uiso 1 1 d .
C32 C 0.8843(3) 0.3010(3) -0.09325(15) 0.0157(5) Uani 1 1 d .
N33 N 0.7601(3) 0.2603(3) -0.06106(14) 0.0199(5) Uani 1 1 d .
C34 C 0.6456(3) 0.2351(3) -0.11997(18) 0.0245(6) Uani 1 1 d .
H34A H 0.5425 0.2040 -0.1146 0.029 Uiso 1 1 calc R
C35 C 0.6998(3) 0.2610(3) -0.18718(17) 0.0233(6) Uani 1 1 d .
H35A H 0.6437 0.2517 -0.2361 0.028 Uiso 1 1 calc R
N41 N 1.1447(3) 0.3399(3) -0.10275(14) 0.0182(4) Uani 1 1 d .
C42 C 1.0363(3) 0.3343(3) -0.05431(15) 0.0150(5) Uani 1 1 d .
C43 C 1.0650(3) 0.3568(3) 0.02833(16) 0.0189(5) Uani 1 1 d .
H43A H 0.9866 0.3545 0.0613 0.023 Uiso 1 1 calc R
C44 C 1.2106(3) 0.3824(3) 0.06155(16) 0.0200(5) Uani 1 1 d .
H44A H 1.2332 0.3962 0.1176 0.024 Uiso 1 1 calc R
C45 C 1.3222(3) 0.3877(3) 0.01227(18) 0.0219(5) Uani 1 1 d .
H45A H 1.4227 0.4047 0.0335 0.026 Uiso 1 1 calc R
C46 C 1.2839(3) 0.3677(3) -0.06906(17) 0.0210(5) Uani 1 1 d .
H46A H 1.3614 0.3742 -0.1026 0.025 Uiso 1 1 calc R
C51 C 0.4601(3) 0.2799(3) 0.35232(15) 0.0173(5) Uani 1 1 d .
I1 I 0.382969(18) 0.284633(18) 0.464671(10) 0.01703(4) Uani 1 1 d .
C52 C 0.5233(3) 0.1781(3) 0.31380(17) 0.0209(5) Uani 1 1 d .
F52 F 0.5290(2) 0.0770(2) 0.34585(11) 0.0299(4) Uani 1 1 d .
C53 C 0.5799(3) 0.1757(3) 0.24161(17) 0.0220(6) Uani 1 1 d .
F53 F 0.6415(2) 0.0749(2) 0.20863(11) 0.0327(4) Uani 1 1 d .
C54 C 0.5753(3) 0.2736(3) 0.20388(15) 0.0179(5) Uani 1 1 d .
I2 I 0.662501(19) 0.267682(19) 0.094363(10) 0.01841(5) Uani 1 1 d .
C55 C 0.5090(3) 0.3734(3) 0.24163(16) 0.0177(5) Uani 1 1 d .
F55 F 0.4975(2) 0.47130(18) 0.20796(10) 0.0226(3) Uani 1 1 d .
C56 C 0.4534(3) 0.3773(3) 0.31462(16) 0.0169(5) Uani 1 1 d .
F56 F 0.38964(19) 0.47664(18) 0.34742(10) 0.0225(3) Uani 1 1 d .
C61 C 0.9010(3) 0.0809(3) 0.51567(16) 0.0192(5) Uani 1 1 d .
I3 I 0.74557(2) 0.18989(2) 0.536688(12) 0.02488(5) Uani 1 1 d .
C62 C 0.9373(3) 0.0188(3) 0.57050(16) 0.0183(5) Uani 1 1 d .
F62 F 0.87769(19) 0.03515(18) 0.64040(10) 0.0228(3) Uani 1 1 d .
C66 C 0.9663(3) 0.0613(3) 0.44495(16) 0.0183(5) Uani 1 1 d .
F66 F 0.9384(2) 0.12094(19) 0.38990(10) 0.0246(4) Uani 1 1 d .
C71 C 0.9574(3) -0.0214(3) 0.91819(16) 0.0217(5) Uani 1 1 d .
I4 I 0.89703(4) -0.04981(2) 0.797548(12) 0.04370(7) Uani 1 1 d .
C72 C 0.8523(3) -0.0390(3) 0.97001(18) 0.0210(5) Uani 1 1 d .
F72 F 0.7068(2) -0.0799(2) 0.94199(14) 0.0394(5) Uani 1 1 d .
C76 C 1.1065(3) 0.0198(3) 0.94979(17) 0.0210(5) Uani 1 1 d .
F76 F 1.2141(2) 0.0428(2) 0.90254(13) 0.0376(5) 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'
N N 0.0061 0.0033 '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_1
_geom_angle_site_symmetry_3
C12 N11 C15 107.5(2) . .
C12 N11 H11 130(3) . .
C15 N11 H11 121(3) . .
N13 C12 N11 111.4(2) . .
N13 C12 C22 125.4(2) . .
N11 C12 C22 123.2(2) . .
C12 N13 C14 105.3(2) . .
C12 N13 I1 141.85(18) . .
C14 N13 I1 112.60(16) . .
C15 C14 N13 110.1(2) . .
C15 C14 H14A 124.9 . .
N13 C14 H14A 124.9 . .
C14 C15 N11 105.7(2) . .
C14 C15 H15A 127.1 . .
N11 C15 H15A 127.1 . .
C26 N21 C22 117.0(2) . .
N21 C22 C23 122.6(2) . .
N21 C22 C12 116.8(2) . .
C23 C22 C12 120.5(2) . .
C24 C23 C22 118.9(3) . .
C24 C23 H23A 120.5 . .
C22 C23 H23A 120.5 . .
C23 C24 C25 118.9(3) . .
C23 C24 H24A 120.5 . .
C25 C24 H24A 120.5 . .
C26 C25 C24 118.2(3) . .
C26 C25 H25A 120.9 . .
C24 C25 H25A 120.9 . .
N21 C26 C25 124.3(3) . .
N21 C26 H26A 117.9 . .
C25 C26 H26A 117.9 . .
C32 N31 C35 107.4(2) . .
C32 N31 H31 130(2) . .
C35 N31 H31 123(2) . .
N33 C32 N31 111.1(2) . .
N33 C32 C42 125.5(2) . .
N31 C32 C42 123.4(2) . .
C32 N33 C34 105.1(2) . .
C32 N33 I2 139.99(18) . .
C34 N33 I2 113.08(17) . .
C35 C34 N33 110.7(2) . .
C35 C34 H34A 124.7 . .
N33 C34 H34A 124.7 . .
C34 C35 N31 105.7(2) . .
C34 C35 H35A 127.1 . .
N31 C35 H35A 127.1 . .
C46 N41 C42 117.7(2) . .
N41 C42 C43 122.6(2) . .
N41 C42 C32 116.4(2) . .
C43 C42 C32 121.0(2) . .
C44 C43 C42 118.5(2) . .
C44 C43 H43A 120.7 . .
C42 C43 H43A 120.7 . .
C45 C44 C43 119.2(2) . .
C45 C44 H44A 120.4 . .
C43 C44 H44A 120.4 . .
C44 C45 C46 118.3(3) . .
C44 C45 H45A 120.8 . .
C46 C45 H45A 120.8 . .
N41 C46 C45 123.6(3) . .
N41 C46 H46A 118.2 . .
C45 C46 H46A 118.2 . .
C56 C51 C52 117.2(2) . .
C56 C51 I1 122.63(19) . .
C52 C51 I1 120.2(2) . .
C51 I1 N13 174.26(9) . .
F52 C52 C53 118.2(2) . .
F52 C52 C51 120.4(2) . .
C53 C52 C51 121.4(3) . .
F53 C53 C52 117.8(3) . .
F53 C53 C54 120.3(2) . .
C52 C53 C54 121.9(3) . .
C53 C54 C55 116.6(2) . .
C53 C54 I2 121.07(19) . .
C55 C54 I2 122.3(2) . .
C54 I2 N33 175.50(9) . .
F55 C55 C54 120.3(2) . .
F55 C55 C56 117.9(2) . .
C54 C55 C56 121.8(3) . .
F56 C56 C51 120.4(2) . .
F56 C56 C55 118.5(2) . .
C51 C56 C55 121.1(2) . .
C62 C61 C66 117.5(3) . .
C62 C61 I3 120.8(2) . .
C66 C61 I3 121.6(2) . .
C61 I3 F66 47.36(8) . .
F62 C62 C61 120.0(2) . .
F62 C62 C66 118.6(2) . 2_756
C61 C62 C66 121.4(2) . 2_756
C62 F62 I4 138.62(16) . .
F66 C66 C62 118.4(2) . 2_756
F66 C66 C61 120.6(3) . .
C62 C66 C61 121.0(3) 2_756 .
C66 F66 I3 70.29(14) . .
C72 C71 C76 117.8(2) . .
C72 C71 I4 121.5(2) . .
C76 C71 I4 120.6(2) . .
C71 I4 F62 156.70(9) . .
F72 C72 C71 119.9(3) . .
F72 C72 C76 118.9(3) . 2_757
C71 C72 C76 121.1(3) . 2_757
F76 C76 C72 118.5(3) . 2_757
F76 C76 C71 120.4(3) . .
C72 C76 C71 121.0(2) 2_757 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N11 C12 1.353(3) .
N11 C15 1.371(4) .
N11 H11 0.79(4) .
C12 N13 1.325(3) .
C12 C22 1.463(4) .
N13 C14 1.376(4) .
N13 I1 2.848(2) .
C14 C15 1.367(4) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
N21 C26 1.339(4) .
N21 C22 1.349(3) .
C22 C23 1.391(4) .
C23 C24 1.386(4) .
C23 H23A 0.9500 .
C24 C25 1.387(4) .
C24 H24A 0.9500 .
C25 C26 1.378(4) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
N31 C32 1.358(3) .
N31 C35 1.369(4) .
N31 H31 0.86(4) .
C32 N33 1.331(3) .
C32 C42 1.461(4) .
N33 C34 1.371(4) .
N33 I2 2.875(2) .
C34 C35 1.362(4) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
N41 C46 1.330(4) .
N41 C42 1.346(3) .
C42 C43 1.391(4) .
C43 C44 1.386(4) .
C43 H43A 0.9500 .
C44 C45 1.379(4) .
C44 H44A 0.9500 .
C45 C46 1.387(4) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C51 C56 1.381(4) .
C51 C52 1.384(4) .
C51 I1 2.103(3) .
C52 F52 1.349(3) .
C52 C53 1.379(4) .
C53 F53 1.342(3) .
C53 C54 1.381(4) .
C54 C55 1.384(4) .
C54 I2 2.094(3) .
C55 F55 1.350(3) .
C55 C56 1.386(4) .
C56 F56 1.342(3) .
C61 C62 1.382(4) .
C61 C66 1.383(4) .
C61 I3 2.075(3) .
I3 F66 3.2146(18) .
C62 F62 1.344(3) .
C62 C66 1.383(4) 2_756
F62 I4 3.1271(17) .
C66 F66 1.342(3) .
C66 C62 1.383(4) 2_756
C71 C72 1.373(4) .
C71 C76 1.386(4) .
C71 I4 2.066(3) .
C72 F72 1.340(3) .
C72 C76 1.375(4) 2_757
C76 F76 1.342(3) .
C76 C72 1.375(4) 2_757
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11 N41 0.79(4) 2.11(4) 2.882(3) 166(4) 1_456
N31 H31 N21 0.86(4) 2.10(4) 2.943(3) 166(3) 1_654
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
C15 N11 C12 N13 0.1(3) . .
C15 N11 C12 C22 -179.4(2) . .
N11 C12 N13 C14 0.3(3) . .
C22 C12 N13 C14 179.7(3) . .
N11 C12 N13 I1 173.5(2) . .
C22 C12 N13 I1 -7.1(5) . .
C12 N13 C14 C15 -0.6(3) . .
I1 N13 C14 C15 -176.02(18) . .
N13 C14 C15 N11 0.6(3) . .
C12 N11 C15 C14 -0.4(3) . .
C26 N21 C22 C23 -0.5(4) . .
C26 N21 C22 C12 179.5(3) . .
N13 C12 C22 N21 171.1(3) . .
N11 C12 C22 N21 -9.5(4) . .
N13 C12 C22 C23 -8.9(4) . .
N11 C12 C22 C23 170.5(3) . .
N21 C22 C23 C24 -0.1(4) . .
C12 C22 C23 C24 179.9(3) . .
C22 C23 C24 C25 0.6(5) . .
C23 C24 C25 C26 -0.6(5) . .
C22 N21 C26 C25 0.5(5) . .
C24 C25 C26 N21 0.0(5) . .
C35 N31 C32 N33 -0.3(3) . .
C35 N31 C32 C42 177.5(3) . .
N31 C32 N33 C34 0.3(3) . .
C42 C32 N33 C34 -177.4(3) . .
N31 C32 N33 I2 -161.9(2) . .
C42 C32 N33 I2 20.4(5) . .
C32 N33 C34 C35 -0.3(4) . .
I2 N33 C34 C35 167.4(2) . .
N33 C34 C35 N31 0.1(4) . .
C32 N31 C35 C34 0.1(3) . .
C46 N41 C42 C43 0.2(4) . .
C46 N41 C42 C32 -178.9(2) . .
N33 C32 C42 N41 164.1(3) . .
N31 C32 C42 N41 -13.4(4) . .
N33 C32 C42 C43 -15.0(4) . .
N31 C32 C42 C43 167.6(3) . .
N41 C42 C43 C44 -1.6(4) . .
C32 C42 C43 C44 177.4(3) . .
C42 C43 C44 C45 1.3(4) . .
C43 C44 C45 C46 0.3(4) . .
C42 N41 C46 C45 1.6(4) . .
C44 C45 C46 N41 -1.9(5) . .
C56 C51 I1 N13 -164.3(8) . .
C52 C51 I1 N13 14.4(10) . .
C12 N13 I1 C51 -175.4(8) . .
C14 N13 I1 C51 -2.5(10) . .
C56 C51 C52 F52 -177.8(3) . .
I1 C51 C52 F52 3.4(4) . .
C56 C51 C52 C53 1.3(4) . .
I1 C51 C52 C53 -177.5(2) . .
F52 C52 C53 F53 -1.9(4) . .
C51 C52 C53 F53 179.0(3) . .
F52 C52 C53 C54 178.5(3) . .
C51 C52 C53 C54 -0.6(5) . .
F53 C53 C54 C55 179.6(3) . .
C52 C53 C54 C55 -0.9(4) . .
F53 C53 C54 I2 0.3(4) . .
C52 C53 C54 I2 179.9(2) . .
C53 C54 I2 N33 127.4(11) . .
C55 C54 I2 N33 -51.8(13) . .
C32 N33 I2 C54 149.1(11) . .
C34 N33 I2 C54 -12.2(13) . .
C53 C54 C55 F55 -178.8(2) . .
I2 C54 C55 F55 0.5(4) . .
C53 C54 C55 C56 1.6(4) . .
I2 C54 C55 C56 -179.1(2) . .
C52 C51 C56 F56 178.1(2) . .
I1 C51 C56 F56 -3.2(4) . .
C52 C51 C56 C55 -0.5(4) . .
I1 C51 C56 C55 178.2(2) . .
F55 C55 C56 F56 0.8(4) . .
C54 C55 C56 F56 -179.6(2) . .
F55 C55 C56 C51 179.5(2) . .
C54 C55 C56 C51 -0.9(4) . .
C62 C61 I3 F66 -178.9(3) . .
C66 C61 I3 F66 -2.29(18) . .
C66 C61 C62 F62 179.6(2) . .
I3 C61 C62 F62 -3.6(4) . .
C66 C61 C62 C66 -0.8(4) . 2_756
I3 C61 C62 C66 176.0(2) . 2_756
C61 C62 F62 I4 -177.40(17) . .
C66 C62 F62 I4 3.0(4) 2_756 .
C62 C61 C66 F66 -178.6(2) . .
I3 C61 C66 F66 4.7(4) . .
C62 C61 C66 C62 0.8(4) . 2_756
I3 C61 C66 C62 -176.0(2) . 2_756
C62 C66 F66 I3 177.9(3) 2_756 .
C61 C66 F66 I3 -2.7(2) . .
C61 I3 F66 C66 2.13(17) . .
C72 C71 I4 F62 116.0(3) . .
C76 C71 I4 F62 -62.3(4) . .
C62 F62 I4 C71 106.1(3) . .
C76 C71 C72 F72 -179.5(3) . .
I4 C71 C72 F72 2.2(4) . .
C76 C71 C72 C76 -1.6(5) . 2_757
I4 C71 C72 C76 -179.9(2) . 2_757
C72 C71 C76 F76 -178.0(3) . .
I4 C71 C76 F76 0.4(4) . .
C72 C71 C76 C72 1.6(5) . 2_757
I4 C71 C76 C72 179.9(2) . 2_757
