#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:46:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028394.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_7028394
loop_
_publ_author_name
'Giese, Michael'
'Albrecht, Markus'
'Bohnen, Christian'
'Repenko, Tatjana'
'Valkonen, Arto'
'Rissanen, Kari'
_publ_section_title
;
 Solid state anion-π interactions involving polyhalides.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1873
_journal_page_last               1880
_journal_paper_doi               10.1039/c3dt52960f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '5(C16 H9 F5 N O), I8, 3(I3), 2(I2)'
_chemical_formula_sum            'C80 H45 F25 I21 N5 O5'
_chemical_formula_weight         4296.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1205(2)
_cell_length_b                   24.7516(3)
_cell_length_c                   24.1817(3)
_cell_measurement_reflns_used    25653
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     10762.0(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker, 2008)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997); MERCURY (Macrae, et al., 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker-Nonius Kappa CCD with APEXII detector'
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37100
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    6.126
_exptl_absorpt_correction_T_max  0.7493
_exptl_absorpt_correction_T_min  0.2788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7752
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.930
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         19379
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+64.9124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                13059
_reflns_number_total             19379
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt52960f.txt
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7028394
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.87186(3) 0.50446(3) 0.66788(3) 0.04378(16) Uani 1 1 d . . .
I2 I 0.85228(3) 0.41801(2) 0.57378(2) 0.03331(14) Uani 1 1 d . . .
I3 I 0.86191(3) 0.33486(3) 0.49590(2) 0.04097(16) Uani 1 1 d . . .
I4 I 0.86048(18) 0.2476(3) 0.3609(3) 0.0326(8) Uani 0.50 1 d PD A 1
I4B I 0.88537(18) 0.2438(2) 0.3688(3) 0.0309(7) Uani 0.50 1 d PD . 2
I5 I 0.74022(7) 0.25178(4) 0.29083(4) 0.0268(2) Uani 0.50 1 d PD A 1
I5B I 0.67713(6) 0.25260(4) 0.26474(4) 0.0283(2) Uani 0.50 1 d P B 2
I6 I 0.67036(4) 0.17487(3) 0.37536(3) 0.04952(19) Uani 1 1 d . . .
I7 I 0.64941(3) 0.09892(3) 0.45192(3) 0.03800(15) Uani 1 1 d . . .
I8 I 0.66155(4) -0.00182(3) 0.56028(3) 0.04456(16) Uani 1 1 d . . .
I9 I 0.5000 0.0000 0.5000 0.0466(2) Uani 1 2 d S . .
I10 I 0.56857(6) 0.24936(4) 0.20905(5) 0.0274(2) Uani 0.50 1 d P C 1
I10B I 0.50962(7) 0.24695(4) 0.17501(5) 0.0283(2) Uani 0.50 1 d PD D 2
I11 I 0.48853(4) 0.32484(3) 0.28573(3) 0.04911(19) Uani 1 1 d . . .
I12 I 0.44043(3) 0.39983(3) 0.34970(2) 0.03828(15) Uani 1 1 d . . .
I13 I 0.35142(4) 0.49625(3) 0.40964(2) 0.04495(17) Uani 1 1 d . . .
I14 I 0.5000 0.5000 0.5000 0.0492(3) Uani 1 2 d S . .
I15 I 0.38320(19) 0.2483(2) 0.12028(18) 0.0317(7) Uani 0.50 1 d PD E 1
I15B I 0.36016(19) 0.25379(19) 0.10555(18) 0.0318(7) Uani 0.50 1 d PD D 2
I16 I 0.27941(3) 0.16389(3) 0.20391(3) 0.04080(16) Uani 1 1 d . . .
I17 I 0.22288(3) 0.08382(2) 0.26197(2) 0.03271(14) Uani 1 1 d . . .
I18 I 0.13683(4) 0.00164(3) 0.30660(2) 0.04215(16) Uani 1 1 d . . .
I19 I 0.23274(6) 0.25031(4) 0.05406(4) 0.0289(2) Uani 0.50 1 d PD E 1
I20 I 0.05621(6) 0.26020(5) -0.01492(5) 0.0355(3) Uani 0.50 1 d PD F 1
I21 I 0.05624(10) 0.33653(11) 0.08823(10) 0.0354(5) Uani 0.50 1 d PD F 1
I22 I 0.03763(4) 0.41355(3) 0.16744(3) 0.04770(17) Uani 1 1 d D . .
I19B I 0.00458(6) 0.25464(4) -0.05904(5) 0.0301(3) Uani 0.50 1 d P . 2
I20B I 0.16527(6) 0.26098(5) 0.04134(5) 0.0372(3) Uani 0.50 1 d PD F 2
I21B I 0.08669(10) 0.33801(11) 0.10501(10) 0.0369(5) Uani 0.50 1 d PD F 2
F14 F 1.0785(3) 0.3699(2) 0.4022(2) 0.0399(13) Uani 1 1 d . . .
F15 F 1.1142(3) 0.3073(2) 0.3245(2) 0.0451(13) Uani 1 1 d . . .
F16 F 1.0087(3) 0.28040(19) 0.2210(2) 0.0397(13) Uani 1 1 d . . .
F17 F 0.8663(3) 0.3151(2) 0.1954(2) 0.0424(13) Uani 1 1 d . . .
F18 F 0.8314(3) 0.3779(2) 0.2732(2) 0.0392(12) Uani 1 1 d . . .
O11 O 0.9424(3) 0.4651(2) 0.3681(2) 0.0299(14) Uani 1 1 d . . .
N1 N 0.9602(4) 0.5627(2) 0.3356(3) 0.0218(15) Uani 1 1 d D . .
H1 H 0.970(4) 0.5321(18) 0.321(3) 0.026 Uiso 1 1 d D . .
C2 C 0.9714(4) 0.6103(3) 0.3153(3) 0.0270(19) Uani 1 1 d . . .
H2 H 0.9884 0.6122 0.2827 0.032 Uiso 1 1 calc R . .
C3 C 0.9586(4) 0.6573(3) 0.3409(4) 0.0277(19) Uani 1 1 d . . .
H3 H 0.9664 0.6915 0.3261 0.033 Uiso 1 1 calc R . .
C4 C 0.9347(5) 0.6540(3) 0.3878(4) 0.031(2) Uani 1 1 d . . .
H4 H 0.9264 0.6862 0.4060 0.037 Uiso 1 1 calc R . .
C5 C 0.8991(5) 0.5961(4) 0.4594(4) 0.037(2) Uani 1 1 d . . .
H5 H 0.8900 0.6268 0.4795 0.045 Uiso 1 1 calc R . .
C6 C 0.8901(5) 0.5450(3) 0.4780(4) 0.031(2) Uani 1 1 d . . .
H6 H 0.8748 0.5405 0.5112 0.037 Uiso 1 1 calc R . .
C7 C 0.9036(4) 0.4990(3) 0.4483(3) 0.029(2) Uani 1 1 d . . .
H7 H 0.8965 0.4638 0.4613 0.034 Uiso 1 1 calc R . .
C8 C 0.9266(4) 0.5050(3) 0.4015(3) 0.0241(18) Uani 1 1 d . . .
C9 C 0.9365(4) 0.5571(3) 0.3825(3) 0.0216(18) Uani 1 1 d . . .
C10 C 0.9220(5) 0.6029(4) 0.4099(3) 0.029(2) Uani 1 1 d . . .
C12 C 0.9338(5) 0.4099(3) 0.3832(4) 0.032(2) Uani 1 1 d . . .
H12A H 0.8820 0.4029 0.3811 0.038 Uiso 1 1 calc R . .
H12B H 0.9676 0.4017 0.4236 0.038 Uiso 1 1 calc R . .
C13 C 0.9531(4) 0.3761(3) 0.3392(3) 0.0230(18) Uani 1 1 d . . .
C14 C 1.0241(5) 0.3576(3) 0.3508(3) 0.028(2) Uani 1 1 d . . .
C15 C 1.0434(4) 0.3253(3) 0.3122(4) 0.028(2) Uani 1 1 d . . .
C16 C 0.9904(5) 0.3110(3) 0.2588(3) 0.027(2) Uani 1 1 d . . .
C17 C 0.9191(5) 0.3293(3) 0.2460(3) 0.028(2) Uani 1 1 d . . .
C18 C 0.9015(4) 0.3612(3) 0.2860(3) 0.0251(19) Uani 1 1 d . . .
F14A F 0.2779(3) 0.37414(19) 0.0005(2) 0.0383(12) Uani 1 1 d . . .
F15A F 0.3139(3) 0.3105(2) -0.0764(2) 0.0431(13) Uani 1 1 d . . .
F16A F 0.2078(3) 0.28187(19) -0.1792(2) 0.0434(13) Uani 1 1 d . . .
F17A F 0.0659(3) 0.3154(2) -0.20387(19) 0.0421(13) Uani 1 1 d . . .
F18A F 0.0302(3) 0.3801(2) -0.1272(2) 0.0416(13) Uani 1 1 d . . .
O11A O 0.1418(3) 0.4680(2) -0.0318(2) 0.0302(14) Uani 1 1 d . . .
N1A N 0.1579(4) 0.5673(3) -0.0621(3) 0.0228(15) Uani 1 1 d D . .
H1A H 0.161(4) 0.541(2) -0.085(3) 0.027 Uiso 1 1 d D . .
C2A C 0.1697(5) 0.6158(3) -0.0804(3) 0.030(2) Uani 1 1 d . . .
H2A H 0.1849 0.6193 -0.1138 0.036 Uiso 1 1 calc R . .
C3A C 0.1596(4) 0.6617(4) -0.0507(4) 0.031(2) Uani 1 1 d . . .
H3A H 0.1680 0.6965 -0.0636 0.037 Uiso 1 1 calc R . .
C4A C 0.1375(4) 0.6563(3) -0.0026(3) 0.0226(18) Uani 1 1 d . . .
H4A H 0.1306 0.6874 0.0179 0.027 Uiso 1 1 calc R . .
C5A C 0.1008(5) 0.5960(4) 0.0653(4) 0.033(2) Uani 1 1 d . . .
H5A H 0.0918 0.6258 0.0867 0.040 Uiso 1 1 calc R . .
C6A C 0.0907(5) 0.5436(3) 0.0810(3) 0.032(2) Uani 1 1 d . . .
H6A H 0.0745 0.5378 0.1136 0.038 Uiso 1 1 calc R . .
C7A C 0.1037(4) 0.4984(4) 0.0501(3) 0.031(2) Uani 1 1 d . . .
H7A H 0.0971 0.4628 0.0621 0.037 Uiso 1 1 calc R . .
C8A C 0.1260(4) 0.5066(3) 0.0028(3) 0.0257(19) Uani 1 1 d . . .
C9A C 0.1367(4) 0.5595(3) -0.0140(3) 0.0227(18) Uani 1 1 d . . .
C10A C 0.1250(4) 0.6044(3) 0.0163(3) 0.0243(18) Uani 1 1 d . . .
C12A C 0.1323(5) 0.4124(3) -0.0181(3) 0.0260(19) Uani 1 1 d . . .
H12C H 0.0800 0.4055 -0.0214 0.031 Uiso 1 1 calc R . .
H12D H 0.1647 0.4039 0.0226 0.031 Uiso 1 1 calc R . .
C13A C 0.1529(4) 0.3786(3) -0.0607(3) 0.0237(18) Uani 1 1 d . . .
C14A C 0.2253(5) 0.3601(3) -0.0499(3) 0.028(2) Uani 1 1 d . . .
C15A C 0.2438(4) 0.3280(3) -0.0886(3) 0.0245(19) Uani 1 1 d . . .
C16A C 0.1902(5) 0.3127(3) -0.1407(4) 0.030(2) Uani 1 1 d . . .
C17A C 0.1188(5) 0.3300(4) -0.1530(3) 0.030(2) Uani 1 1 d . . .
C18A C 0.1007(5) 0.3636(3) -0.1136(4) 0.028(2) Uani 1 1 d . . .
F14B F 0.4764(3) 0.3855(2) 0.5947(2) 0.0413(13) Uani 1 1 d . . .
F15B F 0.5170(3) 0.3217(2) 0.5204(2) 0.0435(13) Uani 1 1 d . . .
F16B F 0.4118(3) 0.28267(19) 0.4223(2) 0.0464(14) Uani 1 1 d . . .
F17B F 0.2663(3) 0.3084(2) 0.3986(2) 0.0500(15) Uani 1 1 d . . .
F18B F 0.2266(3) 0.3726(2) 0.4724(2) 0.0459(14) Uani 1 1 d . . .
O11B O 0.3311(3) 0.4692(2) 0.5641(2) 0.0323(14) Uani 1 1 d . . .
N1B N 0.3490(4) 0.5693(3) 0.5367(3) 0.0249(16) Uani 1 1 d D . .
H1B H 0.352(4) 0.5399(19) 0.517(3) 0.030 Uiso 1 1 d D . .
C2B C 0.3625(4) 0.6182(3) 0.5205(4) 0.029(2) Uani 1 1 d . . .
H2B H 0.3780 0.6222 0.4873 0.035 Uiso 1 1 calc R . .
C3B C 0.3542(5) 0.6629(4) 0.5509(4) 0.034(2) Uani 1 1 d . . .
H3B H 0.3634 0.6980 0.5390 0.041 Uiso 1 1 calc R . .
C4B C 0.3323(5) 0.6560(4) 0.5996(4) 0.033(2) Uani 1 1 d . . .
H4B H 0.3264 0.6868 0.6210 0.039 Uiso 1 1 calc R . .
C5B C 0.2962(5) 0.5942(3) 0.6668(4) 0.032(2) Uani 1 1 d . . .
H5B H 0.2897 0.6232 0.6903 0.038 Uiso 1 1 calc R . .
C6B C 0.2838(5) 0.5420(4) 0.6803(4) 0.033(2) Uani 1 1 d . . .
H6B H 0.2667 0.5356 0.7123 0.039 Uiso 1 1 calc R . .
C7B C 0.2956(5) 0.4977(3) 0.6482(3) 0.030(2) Uani 1 1 d . . .
H7B H 0.2890 0.4619 0.6596 0.036 Uiso 1 1 calc R . .
C8B C 0.3167(4) 0.5067(3) 0.6004(3) 0.0235(18) Uani 1 1 d . . .
C9B C 0.3290(4) 0.5602(3) 0.5854(3) 0.0219(18) Uani 1 1 d . . .
C10B C 0.3188(4) 0.6047(3) 0.6178(3) 0.0221(18) Uani 1 1 d . . .
C12B C 0.3274(5) 0.4133(3) 0.5787(4) 0.031(2) Uani 1 1 d . . .
H12E H 0.2760 0.4038 0.5760 0.038 Uiso 1 1 calc R . .
H12F H 0.3608 0.4062 0.6194 0.038 Uiso 1 1 calc R . .
C13B C 0.3507(4) 0.3801(3) 0.5360(3) 0.0253(19) Uani 1 1 d . . .
C14B C 0.4237(5) 0.3674(3) 0.5461(3) 0.029(2) Uani 1 1 d . . .
C15B C 0.4452(4) 0.3348(3) 0.5084(4) 0.0276(19) Uani 1 1 d . . .
C16B C 0.3916(5) 0.3148(3) 0.4591(4) 0.034(2) Uani 1 1 d . . .
C17B C 0.3187(5) 0.3277(3) 0.4468(3) 0.032(2) Uani 1 1 d . . .
C18B C 0.2988(5) 0.3604(3) 0.4851(4) 0.029(2) Uani 1 1 d . . .
F14C F 0.6305(3) 0.3789(2) 0.6703(2) 0.0378(12) Uani 1 1 d . . .
F15C F 0.6654(3) 0.31183(19) 0.59597(19) 0.0392(13) Uani 1 1 d . . .
F16C F 0.8088(3) 0.2806(2) 0.6202(2) 0.0470(14) Uani 1 1 d . . .
F17C F 0.9168(3) 0.3165(2) 0.7183(2) 0.0489(14) Uani 1 1 d . . .
F18C F 0.8823(3) 0.3850(2) 0.7917(2) 0.0419(13) Uani 1 1 d . . .
O11C O 0.7451(3) 0.4736(2) 0.7634(2) 0.0324(14) Uani 1 1 d . . .
N1C N 0.7624(4) 0.5740(3) 0.7353(3) 0.0250(16) Uani 1 1 d D . .
H1C H 0.779(4) 0.549(2) 0.718(3) 0.030 Uiso 1 1 d D . .
C2C C 0.7720(5) 0.6227(4) 0.7170(4) 0.031(2) Uani 1 1 d . . .
H2C H 0.7907 0.6269 0.6855 0.038 Uiso 1 1 calc R . .
C3C C 0.7544(5) 0.6686(3) 0.7444(4) 0.032(2) Uani 1 1 d . . .
H3C H 0.7610 0.7039 0.7317 0.038 Uiso 1 1 calc R . .
C4C C 0.7276(4) 0.6613(4) 0.7895(4) 0.030(2) Uani 1 1 d . . .
H4C H 0.7148 0.6920 0.8076 0.036 Uiso 1 1 calc R . .
C5C C 0.6917(5) 0.5994(4) 0.8574(4) 0.035(2) Uani 1 1 d . . .
H5C H 0.6791 0.6284 0.8779 0.042 Uiso 1 1 calc R . .
C6C C 0.6847(5) 0.5465(4) 0.8728(4) 0.035(2) Uani 1 1 d . . .
H6C H 0.6681 0.5395 0.9050 0.043 Uiso 1 1 calc R . .
C7C C 0.7012(5) 0.5027(4) 0.8426(3) 0.032(2) Uani 1 1 d . . .
H7C H 0.6950 0.4668 0.8542 0.039 Uiso 1 1 calc R . .
C8C C 0.7263(4) 0.5110(3) 0.7963(3) 0.0267(19) Uani 1 1 d . . .
C9C C 0.7358(4) 0.5650(3) 0.7805(3) 0.0255(19) Uani 1 1 d . . .
C10C C 0.7184(4) 0.6096(3) 0.8098(3) 0.0253(19) Uani 1 1 d . . .
C12C C 0.7352(5) 0.4179(3) 0.7767(4) 0.031(2) Uani 1 1 d . . .
H12G H 0.6831 0.4115 0.7744 0.037 Uiso 1 1 calc R . .
H12H H 0.7684 0.4089 0.8169 0.037 Uiso 1 1 calc R . .
C13C C 0.7535(4) 0.3839(3) 0.7326(3) 0.0251(19) Uani 1 1 d . . .
C14C C 0.7023(4) 0.3644(3) 0.6827(3) 0.0241(19) Uani 1 1 d . . .
C15C C 0.7192(5) 0.3292(3) 0.6447(3) 0.029(2) Uani 1 1 d . . .
C16C C 0.7916(5) 0.3134(3) 0.6565(4) 0.032(2) Uani 1 1 d . . .
C17C C 0.8461(4) 0.3317(3) 0.7065(4) 0.0247(19) Uani 1 1 d . . .
C18C C 0.8268(5) 0.3676(4) 0.7435(4) 0.030(2) Uani 1 1 d . . .
F14D F 0.4333(3) 0.3833(2) 0.0723(2) 0.0401(13) Uani 1 1 d . . .
F15D F 0.4627(3) 0.3160(2) -0.0047(2) 0.0456(14) Uani 1 1 d . . .
F16D F 0.6034(3) 0.28055(19) 0.0155(2) 0.0431(13) Uani 1 1 d . . .
F17D F 0.7151(3) 0.3135(2) 0.1131(2) 0.0472(14) Uani 1 1 d . . .
F18D F 0.6861(3) 0.38052(19) 0.1905(2) 0.0387(12) Uani 1 1 d . . .
O11D O 0.5541(3) 0.4723(2) 0.1696(2) 0.0332(14) Uani 1 1 d . . .
N1D N 0.5685(4) 0.5735(3) 0.1430(3) 0.0254(16) Uani 1 1 d D . .
H1D H 0.585(4) 0.546(2) 0.129(3) 0.031 Uiso 1 1 d D . .
C2D C 0.5755(5) 0.6228(3) 0.1239(3) 0.030(2) Uani 1 1 d . . .
H2D H 0.5943 0.6279 0.0926 0.036 Uiso 1 1 calc R . .
C3D C 0.5551(5) 0.6663(3) 0.1502(3) 0.031(2) Uani 1 1 d . . .
H3D H 0.5598 0.7018 0.1369 0.037 Uiso 1 1 calc R . .
C4D C 0.5279(5) 0.6591(3) 0.1958(3) 0.029(2) Uani 1 1 d . . .
H4D H 0.5144 0.6894 0.2141 0.035 Uiso 1 1 calc R . .
C5D C 0.4934(5) 0.5949(3) 0.2621(4) 0.031(2) Uani 1 1 d . . .
H5D H 0.4807 0.6234 0.2833 0.037 Uiso 1 1 calc R . .
C6D C 0.4862(5) 0.5433(3) 0.2762(3) 0.031(2) Uani 1 1 d . . .
H6D H 0.4667 0.5359 0.3067 0.037 Uiso 1 1 calc R . .
C7D C 0.5068(5) 0.4991(4) 0.2473(3) 0.0293(19) Uani 1 1 d . . .
H7D H 0.5022 0.4630 0.2589 0.035 Uiso 1 1 calc R . .
C8D C 0.5334(4) 0.5096(3) 0.2026(3) 0.0227(18) Uani 1 1 d . . .
C9D C 0.5413(4) 0.5629(3) 0.1875(3) 0.0186(17) Uani 1 1 d . . .
C10D C 0.5205(4) 0.6067(3) 0.2148(3) 0.0259(19) Uani 1 1 d . . .
C12D C 0.5428(5) 0.4164(3) 0.1793(4) 0.030(2) Uani 1 1 d . . .
H12I H 0.4907 0.4105 0.1772 0.036 Uiso 1 1 calc R . .
H12J H 0.5761 0.4054 0.2189 0.036 Uiso 1 1 calc R . .
C13D C 0.5588(5) 0.3837(3) 0.1338(3) 0.0238(19) Uani 1 1 d . . .
C14D C 0.5037(5) 0.3666(3) 0.0836(4) 0.028(2) Uani 1 1 d . . .
C15D C 0.5176(5) 0.3322(3) 0.0438(4) 0.032(2) Uani 1 1 d . . .
C16D C 0.5898(5) 0.3145(3) 0.0543(4) 0.029(2) Uani 1 1 d . . .
C17D C 0.6459(5) 0.3310(3) 0.1039(4) 0.028(2) Uani 1 1 d . . .
C18D C 0.6304(5) 0.3654(3) 0.1421(3) 0.027(2) 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'
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_1
_geom_angle_site_symmetry_3
I3 I2 I1 169.73(3) . .
I8 I9 I8 180.00(3) . 3_656
I13 I14 I13 180.0 3_666 .
I16 I17 I18 169.94(3) . .
I22 I21 I20 170.92(8) . .
I22 I21B I20B 171.49(8) . .
C8 O11 C12 117.8(6) . .
C2 N1 C9 122.8(7) . .
C2 N1 H1 122(5) . .
C9 N1 H1 115(5) . .
N1 C2 C3 120.7(7) . .
N1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 119.0(8) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C10 120.9(8) . .
C3 C4 H4 119.5 . .
C10 C4 H4 119.5 . .
C6 C5 C10 119.7(8) . .
C6 C5 H5 120.1 . .
C10 C5 H5 120.1 . .
C5 C6 C7 120.7(7) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 120.1(8) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 O11 127.7(7) . .
C7 C8 C9 119.6(7) . .
O11 C8 C9 112.7(6) . .
N1 C9 C10 119.3(7) . .
N1 C9 C8 119.2(7) . .
C10 C9 C8 121.5(7) . .
C9 C10 C5 118.4(8) . .
C9 C10 C4 117.3(7) . .
C5 C10 C4 124.3(8) . .
O11 C12 C13 105.8(6) . .
O11 C12 H12A 110.6 . .
C13 C12 H12A 110.6 . .
O11 C12 H12B 110.6 . .
C13 C12 H12B 110.6 . .
H12A C12 H12B 108.7 . .
C14 C13 C18 116.6(7) . .
C14 C13 C12 120.6(7) . .
C18 C13 C12 122.8(7) . .
F14 C14 C13 120.8(7) . .
F14 C14 C15 117.0(7) . .
C13 C14 C15 122.2(8) . .
F15 C15 C14 121.4(8) . .
F15 C15 C16 118.6(7) . .
C14 C15 C16 120.0(7) . .
F16 C16 C17 120.7(8) . .
F16 C16 C15 120.5(8) . .
C17 C16 C15 118.9(7) . .
F17 C17 C16 120.1(7) . .
F17 C17 C18 120.3(7) . .
C16 C17 C18 119.5(7) . .
F18 C18 C17 118.7(7) . .
F18 C18 C13 118.5(7) . .
C17 C18 C13 122.8(8) . .
C8A O11A C12A 116.9(6) . .
C2A N1A C9A 123.1(7) . .
C2A N1A H1A 114(5) . .
C9A N1A H1A 123(5) . .
N1A C2A C3A 119.8(7) . .
N1A C2A H2A 120.1 . .
C3A C2A H2A 120.1 . .
C4A C3A C2A 119.7(8) . .
C4A C3A H3A 120.2 . .
C2A C3A H3A 120.2 . .
C3A C4A C10A 120.0(7) . .
C3A C4A H4A 120.0 . .
C10A C4A H4A 120.0 . .
C6A C5A C10A 118.8(8) . .
C6A C5A H5A 120.6 . .
C10A C5A H5A 120.6 . .
C5A C6A C7A 122.0(8) . .
C5A C6A H6A 119.0 . .
C7A C6A H6A 119.0 . .
C8A C7A C6A 119.1(8) . .
C8A C7A H7A 120.4 . .
C6A C7A H7A 120.4 . .
C7A C8A O11A 127.3(7) . .
C7A C8A C9A 120.0(8) . .
O11A C8A C9A 112.7(7) . .
N1A C9A C10A 118.8(7) . .
N1A C9A C8A 119.5(7) . .
C10A C9A C8A 121.7(7) . .
C9A C10A C4A 118.7(7) . .
C9A C10A C5A 118.4(7) . .
C4A C10A C5A 122.9(7) . .
O11A C12A C13A 107.1(6) . .
O11A C12A H12C 110.3 . .
C13A C12A H12C 110.3 . .
O11A C12A H12D 110.3 . .
C13A C12A H12D 110.3 . .
H12C C12A H12D 108.6 . .
C18A C13A C14A 116.3(7) . .
C18A C13A C12A 121.2(7) . .
C14A C13A C12A 122.4(7) . .
F14A C14A C15A 119.2(7) . .
F14A C14A C13A 118.5(7) . .
C15A C14A C13A 122.4(7) . .
F15A C15A C14A 120.7(7) . .
F15A C15A C16A 119.1(7) . .
C14A C15A C16A 120.2(8) . .
F16A C16A C17A 120.0(8) . .
F16A C16A C15A 120.8(8) . .
C17A C16A C15A 119.2(7) . .
F17A C17A C16A 119.8(8) . .
F17A C17A C18A 120.0(8) . .
C16A C17A C18A 120.1(7) . .
F18A C18A C13A 119.7(7) . .
F18A C18A C17A 118.5(7) . .
C13A C18A C17A 121.7(8) . .
C8B O11B C12B 117.3(6) . .
C2B N1B C9B 122.9(7) . .
C2B N1B H1B 123(5) . .
C9B N1B H1B 114(5) . .
N1B C2B C3B 120.6(8) . .
N1B C2B H2B 119.7 . .
C3B C2B H2B 119.7 . .
C2B C3B C4B 118.7(8) . .
C2B C3B H3B 120.7 . .
C4B C3B H3B 120.7 . .
C3B C4B C10B 121.4(8) . .
C3B C4B H4B 119.3 . .
C10B C4B H4B 119.3 . .
C6B C5B C10B 119.8(7) . .
C6B C5B H5B 120.1 . .
C10B C5B H5B 120.1 . .
C5B C6B C7B 122.0(8) . .
C5B C6B H6B 119.0 . .
C7B C6B H6B 119.0 . .
C8B C7B C6B 119.3(8) . .
C8B C7B H7B 120.3 . .
C6B C7B H7B 120.3 . .
C7B C8B O11B 127.8(7) . .
C7B C8B C9B 119.5(7) . .
O11B C8B C9B 112.6(6) . .
N1B C9B C10B 118.8(7) . .
N1B C9B C8B 119.5(7) . .
C10B C9B C8B 121.7(7) . .
C4B C10B C9B 117.5(7) . .
C4B C10B C5B 124.9(7) . .
C9B C10B C5B 117.6(7) . .
O11B C12B C13B 107.9(6) . .
O11B C12B H12E 110.1 . .
C13B C12B H12E 110.1 . .
O11B C12B H12F 110.1 . .
C13B C12B H12F 110.1 . .
H12E C12B H12F 108.4 . .
C14B C13B C18B 117.1(8) . .
C14B C13B C12B 121.8(7) . .
C18B C13B C12B 121.1(8) . .
F14B C14B C13B 119.8(7) . .
F14B C14B C15B 118.2(8) . .
C13B C14B C15B 122.0(7) . .
F15B C15B C16B 120.5(8) . .
F15B C15B C14B 120.6(7) . .
C16B C15B C14B 118.9(8) . .
F16B C16B C17B 119.9(8) . .
F16B C16B C15B 119.4(8) . .
C17B C16B C15B 120.7(8) . .
F17B C17B C16B 120.9(8) . .
F17B C17B C18B 119.9(8) . .
C16B C17B C18B 119.2(8) . .
F18B C18B C17B 118.5(7) . .
F18B C18B C13B 119.6(7) . .
C17B C18B C13B 121.9(8) . .
C8C O11C C12C 116.4(6) . .
C2C N1C C9C 123.2(7) . .
C2C N1C H1C 112(5) . .
C9C N1C H1C 124(6) . .
N1C C2C C3C 119.7(7) . .
N1C C2C H2C 120.2 . .
C3C C2C H2C 120.2 . .
C4C C3C C2C 118.8(8) . .
C4C C3C H3C 120.6 . .
C2C C3C H3C 120.6 . .
C3C C4C C10C 121.7(8) . .
C3C C4C H4C 119.1 . .
C10C C4C H4C 119.1 . .
C6C C5C C10C 118.6(8) . .
C6C C5C H5C 120.7 . .
C10C C5C H5C 120.7 . .
C5C C6C C7C 122.1(8) . .
C5C C6C H6C 119.0 . .
C7C C6C H6C 119.0 . .
C8C C7C C6C 120.8(8) . .
C8C C7C H7C 119.6 . .
C6C C7C H7C 119.6 . .
O11C C8C C7C 127.9(8) . .
O11C C8C C9C 113.9(7) . .
C7C C8C C9C 118.2(8) . .
N1C C9C C10C 119.2(7) . .
N1C C9C C8C 119.0(7) . .
C10C C9C C8C 121.8(7) . .
C4C C10C C9C 117.3(7) . .
C4C C10C C5C 124.2(8) . .
C9C C10C C5C 118.4(8) . .
O11C C12C C13C 107.5(6) . .
O11C C12C H12G 110.2 . .
C13C C12C H12G 110.2 . .
O11C C12C H12H 110.2 . .
C13C C12C H12H 110.2 . .
H12G C12C H12H 108.5 . .
C14C C13C C18C 116.1(8) . .
C14C C13C C12C 124.2(7) . .
C18C C13C C12C 119.6(8) . .
F14C C14C C13C 118.2(7) . .
F14C C14C C15C 118.1(7) . .
C13C C14C C15C 123.6(8) . .
F15C C15C C16C 120.6(8) . .
F15C C15C C14C 120.1(8) . .
C16C C15C C14C 119.3(8) . .
F16C C16C C15C 120.0(8) . .
F16C C16C C17C 120.1(8) . .
C15C C16C C17C 119.9(8) . .
F17C C17C C16C 120.1(8) . .
F17C C17C C18C 120.8(7) . .
C16C C17C C18C 119.0(7) . .
F18C C18C C17C 117.0(7) . .
F18C C18C C13C 120.9(8) . .
C17C C18C C13C 122.1(8) . .
C8D O11D C12D 117.8(6) . .
C2D N1D C9D 124.1(7) . .
C2D N1D H1D 120(5) . .
C9D N1D H1D 116(5) . .
N1D C2D C3D 118.7(8) . .
N1D C2D H2D 120.6 . .
C3D C2D H2D 120.6 . .
C2D C3D C4D 120.8(8) . .
C2D C3D H3D 119.6 . .
C4D C3D H3D 119.6 . .
C3D C4D C10D 119.4(8) . .
C3D C4D H4D 120.3 . .
C10D C4D H4D 120.3 . .
C6D C5D C10D 119.5(7) . .
C6D C5D H5D 120.3 . .
C10D C5D H5D 120.3 . .
C5D C6D C7D 122.5(7) . .
C5D C6D H6D 118.8 . .
C7D C6D H6D 118.8 . .
C8D C7D C6D 118.9(8) . .
C8D C7D H7D 120.5 . .
C6D C7D H7D 120.5 . .
O11D C8D C7D 126.5(7) . .
O11D C8D C9D 114.2(6) . .
C7D C8D C9D 119.3(7) . .
N1D C9D C8D 119.5(7) . .
N1D C9D C10D 117.9(7) . .
C8D C9D C10D 122.6(7) . .
C9D C10D C4D 119.2(7) . .
C9D C10D C5D 117.1(7) . .
C4D C10D C5D 123.7(8) . .
O11D C12D C13D 108.9(6) . .
O11D C12D H12I 109.9 . .
C13D C12D H12I 109.9 . .
O11D C12D H12J 109.9 . .
C13D C12D H12J 109.9 . .
H12I C12D H12J 108.3 . .
C14D C13D C18D 116.6(7) . .
C14D C13D C12D 122.4(8) . .
C18D C13D C12D 120.9(7) . .
F14D C14D C13D 119.8(7) . .
F14D C14D C15D 117.8(8) . .
C13D C14D C15D 122.4(8) . .
F15D C15D C14D 121.1(8) . .
F15D C15D C16D 120.0(7) . .
C14D C15D C16D 118.9(8) . .
F16D C16D C17D 121.0(8) . .
F16D C16D C15D 119.0(7) . .
C17D C16D C15D 120.0(8) . .
F17D C17D C18D 121.4(8) . .
F17D C17D C16D 119.0(7) . .
C18D C17D C16D 119.6(8) . .
F18D C18D C17D 118.4(8) . .
F18D C18D C13D 119.1(7) . .
C17D C18D C13D 122.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I2 3.0524(9) .
I2 I3 2.8378(9) .
I4 I5 2.350(4) .
I4B I19B 2.353(4) 4_666
I6 I7 2.7614(9) .
I8 I9 2.9334(7) .
I9 I8 2.9334(7) 3_656
I10B I15B 2.784(3) .
I11 I12 2.7661(9) .
I13 I14 2.9379(6) .
I14 I13 2.9379(7) 3_666
I15 I19 2.777(3) .
I16 I17 2.8458(9) .
I17 I18 3.0360(9) .
I20 I21 3.129(3) .
I21 I22 2.810(3) .
I22 I21B 2.760(3) .
I19B I4B 2.353(4) 4_465
I20B I21B 3.136(3) .
F14 C14 1.356(9) .
F15 C15 1.359(9) .
F16 C16 1.324(8) .
F17 C17 1.342(9) .
F18 C18 1.334(9) .
O11 C8 1.374(9) .
O11 C12 1.439(9) .
N1 C2 1.321(10) .
N1 C9 1.363(10) .
N1 H1 0.88(2) .
C2 C3 1.377(11) .
C2 H2 0.9500 .
C3 C4 1.362(11) .
C3 H3 0.9500 .
C4 C10 1.425(11) .
C4 H4 0.9500 .
C5 C6 1.373(12) .
C5 C10 1.417(11) .
C5 H5 0.9500 .
C6 C7 1.417(11) .
C6 H6 0.9500 .
C7 C8 1.355(10) .
C7 H7 0.9500 .
C8 C9 1.403(11) .
C9 C10 1.389(11) .
C12 C13 1.494(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.368(11) .
C13 C18 1.379(11) .
C14 C15 1.372(11) .
C15 C16 1.389(12) .
C16 C17 1.368(11) .
C17 C18 1.376(11) .
F14A C14A 1.335(9) .
F15A C15A 1.344(9) .
F16A C16A 1.330(9) .
F17A C17A 1.350(9) .
F18A C18A 1.339(9) .
O11A C8A 1.370(9) .
O11A C12A 1.444(9) .
N1A C2A 1.325(10) .
N1A C9A 1.369(10) .
N1A H1A 0.88(2) .
C2A C3A 1.391(12) .
C2A H2A 0.9500 .
C3A C4A 1.371(11) .
C3A H3A 0.9500 .
C4A C10A 1.410(11) .
C4A H4A 0.9500 .
C5A C6A 1.384(12) .
C5A C10A 1.426(11) .
C5A H5A 0.9500 .
C6A C7A 1.414(11) .
C6A H6A 0.9500 .
C7A C8A 1.364(10) .
C7A H7A 0.9500 .
C8A C9A 1.406(11) .
C9A C10A 1.392(11) .
C12A C13A 1.481(10) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C13A C18A 1.379(11) .
C13A C14A 1.396(11) .
C14A C15A 1.361(11) .
C15A C16A 1.380(11) .
C16A C17A 1.365(12) .
C17A C18A 1.393(12) .
F14B C14B 1.337(9) .
F15B C15B 1.342(9) .
F16B C16B 1.344(9) .
F17B C17B 1.341(9) .
F18B C18B 1.344(9) .
O11B C8B 1.367(9) .
O11B C12B 1.436(9) .
N1B C2B 1.324(10) .
N1B C9B 1.374(9) .
N1B H1B 0.88(2) .
C2B C3B 1.368(12) .
C2B H2B 0.9500 .
C3B C4B 1.387(11) .
C3B H3B 0.9500 .
C4B C10B 1.396(11) .
C4B H4B 0.9500 .
C5B C6B 1.373(11) .
C5B C10B 1.417(11) .
C5B H5B 0.9500 .
C6B C7B 1.405(11) .
C6B H6B 0.9500 .
C7B C8B 1.366(11) .
C7B H7B 0.9500 .
C8B C9B 1.413(11) .
C9B C10B 1.404(11) .
C12B C13B 1.500(11) .
C12B H12E 0.9900 .
C12B H12F 0.9900 .
C13B C14B 1.371(11) .
C13B C18B 1.382(11) .
C14B C15B 1.381(11) .
C15B C16B 1.372(12) .
C16B C17B 1.361(12) .
C17B C18B 1.375(12) .
F14C C14C 1.351(9) .
F15C C15C 1.345(9) .
F16C C16C 1.318(9) .
F17C C17C 1.338(9) .
F18C C18C 1.353(9) .
O11C C8C 1.347(9) .
O11C C12C 1.441(9) .
N1C C2C 1.319(10) .
N1C C9C 1.371(10) .
N1C H1C 0.87(2) .
C2C C3C 1.413(12) .
C2C H2C 0.9500 .
C3C C4C 1.366(11) .
C3C H3C 0.9500 .
C4C C10C 1.402(11) .
C4C H4C 0.9500 .
C5C C6C 1.381(12) .
C5C C10C 1.431(11) .
C5C H5C 0.9500 .
C6C C7C 1.403(12) .
C6C H6C 0.9500 .
C7C C8C 1.373(11) .
C7C H7C 0.9500 .
C8C C9C 1.418(11) .
C9C C10C 1.411(11) .
C12C C13C 1.491(11) .
C12C H12G 0.9900 .
C12C H12H 0.9900 .
C13C C14C 1.358(11) .
C13C C18C 1.395(11) .
C14C C15C 1.382(11) .
C15C C16C 1.371(12) .
C16C C17C 1.378(12) .
C17C C18C 1.395(12) .
F14D C14D 1.346(9) .
F15D C15D 1.343(9) .
F16D C16D 1.350(9) .
F17D C17D 1.337(9) .
F18D C18D 1.340(9) .
O11D C8D 1.364(9) .
O11D C12D 1.431(9) .
N1D C2D 1.329(10) .
N1D C9D 1.369(9) .
N1D H1D 0.88(2) .
C2D C3D 1.373(12) .
C2D H2D 0.9500 .
C3D C4D 1.380(11) .
C3D H3D 0.9500 .
C4D C10D 1.399(11) .
C4D H4D 0.9500 .
C5D C6D 1.340(11) .
C5D C10D 1.438(11) .
C5D H5D 0.9500 .
C6D C7D 1.423(11) .
C6D H6D 0.9500 .
C7D C8D 1.366(10) .
C7D H7D 0.9500 .
C8D C9D 1.392(10) .
C9D C10D 1.396(11) .
C12D C13D 1.480(10) .
C12D H12I 0.9900 .
C12D H12J 0.9900 .
C13D C14D 1.375(11) .
C13D C18D 1.391(11) .
C14D C15D 1.376(11) .
C15D C16D 1.386(12) .
C16D C17D 1.371(11) .
C17D C18D 1.361(11) .
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
N1 H1 I1 0.88(2) 3.08(6) 3.642(6) 124(6) 3_766
N1A H1A I18 0.88(2) 2.71(4) 3.505(6) 152(7) 4_565
N1B H1B I13 0.88(2) 2.81(5) 3.579(6) 147(7) .
N1C H1C I1 0.87(2) 2.70(4) 3.510(7) 156(7) .
N1D H1D I8 0.88(2) 2.78(4) 3.569(6) 151(7) 4_565
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
C9 N1 C2 C3 -0.5(12)
N1 C2 C3 C4 0.4(12)
C2 C3 C4 C10 -0.8(12)
C10 C5 C6 C7 0.0(13)
C5 C6 C7 C8 0.9(13)
C6 C7 C8 O11 179.7(8)
C6 C7 C8 C9 -0.4(12)
C12 O11 C8 C7 0.3(12)
C12 O11 C8 C9 -179.6(7)
C2 N1 C9 C10 1.1(11)
C2 N1 C9 C8 -179.5(7)
C7 C8 C9 N1 179.4(7)
O11 C8 C9 N1 -0.6(10)
C7 C8 C9 C10 -1.2(12)
O11 C8 C9 C10 178.8(7)
N1 C9 C10 C5 -178.5(7)
C8 C9 C10 C5 2.1(12)
N1 C9 C10 C4 -1.4(11)
C8 C9 C10 C4 179.2(8)
C6 C5 C10 C9 -1.5(13)
C6 C5 C10 C4 -178.4(8)
C3 C4 C10 C9 1.3(12)
C3 C4 C10 C5 178.2(8)
C8 O11 C12 C13 178.9(7)
O11 C12 C13 C14 92.8(9)
O11 C12 C13 C18 -88.3(9)
C18 C13 C14 F14 -179.6(7)
C12 C13 C14 F14 -0.6(11)
C18 C13 C14 C15 -0.8(12)
C12 C13 C14 C15 178.2(7)
F14 C14 C15 F15 -1.1(11)
C13 C14 C15 F15 -179.9(7)
F14 C14 C15 C16 179.8(7)
C13 C14 C15 C16 1.0(12)
F15 C15 C16 F16 0.1(11)
C14 C15 C16 F16 179.2(7)
F15 C15 C16 C17 -179.6(7)
C14 C15 C16 C17 -0.6(12)
F16 C16 C17 F17 1.9(12)
C15 C16 C17 F17 -178.3(7)
F16 C16 C17 C18 -179.9(7)
C15 C16 C17 C18 -0.1(12)
F17 C17 C18 F18 -0.6(11)
C16 C17 C18 F18 -178.8(7)
F17 C17 C18 C13 178.6(7)
C16 C17 C18 C13 0.3(12)
C14 C13 C18 F18 179.3(7)
C12 C13 C18 F18 0.3(12)
C14 C13 C18 C17 0.1(12)
C12 C13 C18 C17 -178.8(7)
C9A N1A C2A C3A -0.8(12)
N1A C2A C3A C4A -0.1(12)
C2A C3A C4A C10A -0.1(12)
C10A C5A C6A C7A 0.1(13)
C5A C6A C7A C8A -0.9(13)
C6A C7A C8A O11A 179.3(7)
C6A C7A C8A C9A 1.0(12)
C12A O11A C8A C7A 1.7(11)
C12A O11A C8A C9A -179.9(6)
C2A N1A C9A C10A 1.8(11)
C2A N1A C9A C8A -179.4(7)
C7A C8A C9A N1A -178.9(7)
O11A C8A C9A N1A 2.5(10)
C7A C8A C9A C10A -0.2(12)
O11A C8A C9A C10A -178.8(7)
N1A C9A C10A C4A -1.9(11)
C8A C9A C10A C4A 179.4(7)
N1A C9A C10A C5A 178.1(7)
C8A C9A C10A C5A -0.6(11)
C3A C4A C10A C9A 1.1(11)
C3A C4A C10A C5A -179.0(7)
C6A C5A C10A C9A 0.6(12)
C6A C5A C10A C4A -179.3(8)
C8A O11A C12A C13A -179.7(6)
O11A C12A C13A C18A -90.0(9)
O11A C12A C13A C14A 90.4(9)
C18A C13A C14A F14A 179.3(7)
C12A C13A C14A F14A -1.0(12)
C18A C13A C14A C15A -1.3(12)
C12A C13A C14A C15A 178.4(7)
F14A C14A C15A F15A 0.1(11)
C13A C14A C15A F15A -179.3(7)
F14A C14A C15A C16A 179.5(7)
C13A C14A C15A C16A 0.1(12)
F15A C15A C16A F16A -1.4(11)
C14A C15A C16A F16A 179.2(7)
F15A C15A C16A C17A 179.4(7)
C14A C15A C16A C17A 0.0(12)
F16A C16A C17A F17A 0.6(12)
C15A C16A C17A F17A 179.8(7)
F16A C16A C17A C18A -178.0(7)
C15A C16A C17A C18A 1.2(12)
C14A C13A C18A F18A -179.6(7)
C12A C13A C18A F18A 0.7(11)
C14A C13A C18A C17A 2.4(12)
C12A C13A C18A C17A -177.2(7)
F17A C17A C18A F18A 0.9(11)
C16A C17A C18A F18A 179.5(7)
F17A C17A C18A C13A 178.9(7)
C16A C17A C18A C13A -2.5(12)
C9B N1B C2B C3B -2.4(12)
N1B C2B C3B C4B 0.7(12)
C2B C3B C4B C10B 0.1(13)
C10B C5B C6B C7B 2.6(13)
C5B C6B C7B C8B -3.2(13)
C6B C7B C8B O11B 179.6(8)
C6B C7B C8B C9B 2.4(12)
C12B O11B C8B C7B -3.2(12)
C12B O11B C8B C9B 174.2(7)
C2B N1B C9B C10B 3.3(11)
C2B N1B C9B C8B -179.0(7)
C7B C8B C9B N1B -178.9(7)
O11B C8B C9B N1B 3.5(10)
C7B C8B C9B C10B -1.2(12)
O11B C8B C9B C10B -178.8(7)
C3B C4B C10B C9B 0.8(12)
C3B C4B C10B C5B -179.9(8)
N1B C9B C10B C4B -2.3(11)
C8B C9B C10B C4B 180.0(7)
N1B C9B C10B C5B 178.3(7)
C8B C9B C10B C5B 0.6(11)
C6B C5B C10B C4B 179.4(8)
C6B C5B C10B C9B -1.3(12)
C8B O11B C12B C13B -175.7(7)
O11B C12B C13B C14B 87.8(9)
O11B C12B C13B C18B -93.1(9)
C18B C13B C14B F14B 179.9(7)
C12B C13B C14B F14B -1.0(12)
C18B C13B C14B C15B -2.1(12)
C12B C13B C14B C15B 177.0(7)
F14B C14B C15B F15B 0.2(11)
C13B C14B C15B F15B -177.9(7)
F14B C14B C15B C16B 178.3(7)
C13B C14B C15B C16B 0.3(12)
F15B C15B C16B F16B -1.3(12)
C14B C15B C16B F16B -179.4(7)
F15B C15B C16B C17B 179.6(7)
C14B C15B C16B C17B 1.5(13)
F16B C16B C17B F17B 0.5(12)
C15B C16B C17B F17B 179.6(7)
F16B C16B C17B C18B 179.6(7)
C15B C16B C17B C18B -1.3(13)
F17B C17B C18B F18B -0.8(12)
C16B C17B C18B F18B -179.9(7)
F17B C17B C18B C13B 178.4(7)
C16B C17B C18B C13B -0.7(13)
C14B C13B C18B F18B -178.5(7)
C12B C13B C18B F18B 2.4(12)
C14B C13B C18B C17B 2.3(12)
C12B C13B C18B C17B -176.8(7)
C9C N1C C2C C3C -0.1(12)
N1C C2C C3C C4C -0.1(12)
C2C C3C C4C C10C 1.1(12)
C10C C5C C6C C7C -1.5(13)
C5C C6C C7C C8C 0.9(14)
C12C O11C C8C C7C 2.5(12)
C12C O11C C8C C9C -178.8(7)
C6C C7C C8C O11C 179.4(8)
C6C C7C C8C C9C 0.7(12)
C2C N1C C9C C10C -0.8(11)
C2C N1C C9C C8C 179.0(8)
O11C C8C C9C N1C -0.4(10)
C7C C8C C9C N1C 178.5(7)
O11C C8C C9C C10C 179.5(7)
C7C C8C C9C C10C -1.7(12)
C3C C4C C10C C9C -2.0(12)
C3C C4C C10C C5C 179.0(8)
N1C C9C C10C C4C 1.8(11)
C8C C9C C10C C4C -178.0(7)
N1C C9C C10C C5C -179.1(7)
C8C C9C C10C C5C 1.1(11)
C6C C5C C10C C4C 179.5(8)
C6C C5C C10C C9C 0.5(11)
C8C O11C C12C C13C 175.8(7)
O11C C12C C13C C14C -96.1(9)
O11C C12C C13C C18C 88.0(9)
C18C C13C C14C F14C 179.8(7)
C12C C13C C14C F14C 3.8(12)
C18C C13C C14C C15C 1.7(12)
C12C C13C C14C C15C -174.3(8)
F14C C14C C15C F15C 2.3(11)
C13C C14C C15C F15C -179.6(7)
F14C C14C C15C C16C -179.4(7)
C13C C14C C15C C16C -1.3(12)
F15C C15C C16C F16C -0.7(11)
C14C C15C C16C F16C -178.9(7)
F15C C15C C16C C17C 179.8(7)
C14C C15C C16C C17C 1.5(12)
F16C C16C C17C F17C 0.4(11)
C15C C16C C17C F17C 179.9(7)
F16C C16C C17C C18C 178.3(7)
C15C C16C C17C C18C -2.1(12)
F17C C17C C18C F18C -1.3(11)
C16C C17C C18C F18C -179.3(7)
F17C C17C C18C C13C -179.5(7)
C16C C17C C18C C13C 2.6(12)
C14C C13C C18C F18C 179.6(7)
C12C C13C C18C F18C -4.2(12)
C14C C13C C18C C17C -2.3(12)
C12C C13C C18C C17C 173.9(7)
C9D N1D C2D C3D 0.6(12)
N1D C2D C3D C4D 0.1(12)
C2D C3D C4D C10D -0.6(12)
C10D C5D C6D C7D 2.2(14)
C5D C6D C7D C8D -1.5(13)
C12D O11D C8D C7D 4.5(12)
C12D O11D C8D C9D -175.6(7)
C6D C7D C8D O11D -178.5(8)
C6D C7D C8D C9D 1.5(12)
C2D N1D C9D C8D 177.4(7)
C2D N1D C9D C10D -0.8(11)
O11D C8D C9D N1D -0.5(10)
C7D C8D C9D N1D 179.5(7)
O11D C8D C9D C10D 177.6(7)
C7D C8D C9D C10D -2.4(12)
N1D C9D C10D C4D 0.2(11)
C8D C9D C10D C4D -177.9(8)
N1D C9D C10D C5D -178.8(7)
C8D C9D C10D C5D 3.1(11)
C3D C4D C10D C9D 0.5(12)
C3D C4D C10D C5D 179.4(8)
C6D C5D C10D C9D -2.9(12)
C6D C5D C10D C4D 178.2(8)
C8D O11D C12D C13D 172.1(7)
O11D C12D C13D C14D -96.7(9)
O11D C12D C13D C18D 88.3(9)
C18D C13D C14D F14D -179.1(7)
C12D C13D C14D F14D 5.6(11)
C18D C13D C14D C15D 1.3(12)
C12D C13D C14D C15D -174.0(8)
F14D C14D C15D F15D 0.2(12)
C13D C14D C15D F15D 179.8(7)
F14D C14D C15D C16D 179.8(7)
C13D C14D C15D C16D -0.6(13)
F15D C15D C16D F16D -0.7(12)
C14D C15D C16D F16D 179.7(7)
F15D C15D C16D C17D -180.0(7)
C14D C15D C16D C17D 0.5(12)
F16D C16D C17D F17D 0.8(12)
C15D C16D C17D F17D -180.0(7)
F16D C16D C17D C18D 179.7(7)
C15D C16D C17D C18D -1.0(12)
F17D C17D C18D F18D -1.7(11)
C16D C17D C18D F18D 179.4(7)
F17D C17D C18D C13D -179.3(7)
C16D C17D C18D C13D 1.8(12)
C14D C13D C18D F18D -179.5(7)
C12D C13D C18D F18D -4.2(11)
C14D C13D C18D C17D -1.8(11)
C12D C13D C18D C17D 173.5(7)
