#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102008.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_4102008
loop_
_publ_author_name
'Jong Min Lim'
'Jae-Yoon Shin'
'Yasuo Tanaka'
'Shohei Saito'
'Atsuhiro Osuka'
'Dongho Kim'
_publ_section_title
;
 Protonated [4n]π and [4n+2]π Octaphyrins Choose Their Möbius/Hückel
 Aromatic Topology
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3105
_journal_page_last               3114
_journal_paper_doi               10.1021/ja909744z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C88 H22 F40 N8, 2(C2 F3 O2), 6(C2 H F3 O2)'
_chemical_formula_sum            'C104 H28 F64 N8 O16'
_chemical_formula_weight         2861.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.353(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.357(2)
_cell_length_b                   22.0294(16)
_cell_length_c                   38.924(4)
_cell_measurement_reflns_used    5692
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.31
_cell_volume                     25218(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            64857
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.9223
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11296
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.668
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1729
_refine_ls_number_reflns         22159
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1755P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2905
_reflns_number_gt                12196
_reflns_number_total             22159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909744z_si_001.cif
_cod_data_source_block           80419sa
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4102008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F20 F 0.46668(9) 0.13063(14) 0.00195(8) 0.0371(7) Uani 1 1 d . . .
F16 F 0.57101(9) 0.10763(13) 0.11336(8) 0.0338(7) Uani 1 1 d . . .
F5 F 0.30958(11) -0.34614(14) 0.17466(9) 0.0447(8) Uani 1 1 d . . .
F17 F 0.63892(9) 0.14361(15) 0.08506(9) 0.0433(8) Uani 1 1 d . . .
F19 F 0.53546(11) 0.16351(16) -0.02633(9) 0.0488(9) Uani 1 1 d . . .
F21 F 0.41052(11) 0.26164(16) -0.00704(8) 0.0495(9) Uani 1 1 d . . .
F1 F 0.22952(10) -0.25844(14) 0.06660(8) 0.0410(8) Uani 1 1 d . . .
F18 F 0.62122(10) 0.17102(15) 0.01495(10) 0.0479(9) Uani 1 1 d . . .
F2 F 0.21096(11) -0.36956(16) 0.03942(9) 0.0513(9) Uani 1 1 d . . .
F4 F 0.29045(12) -0.45726(15) 0.14735(12) 0.0649(11) Uani 1 1 d . . .
C62 C 0.58760(18) 0.1546(3) 0.02897(16) 0.0372(14) Uani 1 1 d . . .
F25 F 0.45359(11) 0.39554(16) 0.08987(10) 0.0535(9) Uani 1 1 d . . .
F30 F 0.22318(14) 0.3428(2) 0.15850(11) 0.0764(14) Uani 1 1 d . . .
F23 F 0.51184(14) 0.42017(19) -0.01000(13) 0.0804(13) Uani 1 1 d . . .
F24 F 0.50600(13) 0.45670(16) 0.05639(13) 0.0726(13) Uani 1 1 d . . .
F22 F 0.46569(16) 0.3202(2) -0.03995(11) 0.0805(14) Uani 1 1 d . . .
F10 F 0.47015(12) -0.3243(2) 0.08568(11) 0.0687(12) Uani 1 1 d U . .
F7 F 0.39426(19) -0.4657(2) 0.1704(2) 0.143(3) Uani 1 1 d . . .
F6 F 0.41148(13) -0.34867(17) 0.18758(12) 0.0657(12) Uani 1 1 d . . .
F40 F 0.17283(12) -0.04442(16) 0.07359(10) 0.0567(10) Uani 1 1 d . . .
F37 F 0.07989(14) 0.0783(2) 0.15353(18) 0.114(2) Uani 1 1 d . . .
F3 F 0.24131(12) -0.46942(15) 0.07892(11) 0.0604(10) Uani 1 1 d . . .
F36 F 0.15961(13) 0.02556(18) 0.18495(13) 0.0661(11) Uani 1 1 d . . .
F38 F 0.04682(13) 0.07083(19) 0.08256(19) 0.122(2) Uani 1 1 d . . .
F39 F 0.09324(14) 0.01005(18) 0.04298(14) 0.0884(16) Uani 1 1 d . . .
F34 F 0.29965(15) 0.1545(2) 0.33147(10) 0.0728(12) Uani 1 1 d . . .
F33 F 0.38246(16) 0.20527(19) 0.34482(9) 0.0705(12) Uani 1 1 d . . .
F32 F 0.42539(13) 0.2207(2) 0.29208(10) 0.0687(11) Uani 1 1 d . . .
F31 F 0.38420(11) 0.18533(16) 0.22578(9) 0.0487(9) Uani 1 1 d . . .
F29 F 0.20759(17) 0.4300(2) 0.20301(13) 0.0959(16) Uani 1 1 d . . .
F26 F 0.37558(14) 0.40433(19) 0.18030(11) 0.0694(12) Uani 1 1 d . . .
F8 F 0.41255(18) -0.5118(2) 0.1105(2) 0.147(3) Uani 1 1 d U . .
F9 F 0.45175(18) -0.4422(3) 0.07004(19) 0.132(2) Uani 1 1 d U . .
F28 F 0.2770(2) 0.5036(2) 0.23681(14) 0.117(2) Uani 1 1 d . . .
F27 F 0.3600(2) 0.4898(2) 0.22475(13) 0.1067(19) Uani 1 1 d . . .
F35 F 0.25851(14) 0.11919(18) 0.26526(11) 0.0664(11) Uani 1 1 d . . .
F11 F 0.56234(10) -0.17843(13) 0.06673(8) 0.0383(7) Uani 1 1 d . . .
F15 F 0.60179(10) -0.01391(14) 0.14628(9) 0.0411(8) Uani 1 1 d . . .
F14 F 0.68309(10) -0.00722(15) 0.13080(10) 0.0489(9) Uani 1 1 d . . .
F13 F 0.70473(10) -0.08580(16) 0.08395(10) 0.0541(10) Uani 1 1 d . . .
F12 F 0.64284(12) -0.16924(16) 0.05079(11) 0.0588(10) Uani 1 1 d . . .
N8A N 0.24921(15) 0.0529(2) 0.17067(13) 0.0378(11) Uani 1 1 d . . .
N7A N 0.29718(14) 0.2364(2) 0.18128(12) 0.0337(10) Uani 1 1 d . . .
H1A H 0.2995 0.2569 0.2010 0.040 Uiso 1 1 calc R . .
N6A N 0.35231(13) 0.29662(18) 0.10245(11) 0.0274(10) Uani 1 1 d . . .
H2A H 0.3571 0.2588 0.1097 0.033 Uiso 1 1 calc R . .
N5A N 0.44535(13) 0.20066(18) 0.06456(11) 0.0259(9) Uani 1 1 d . . .
H3A H 0.4699 0.2188 0.0614 0.031 Uiso 1 1 calc R . .
N4A N 0.51131(13) -0.00086(17) 0.09036(11) 0.0227(9) Uani 1 1 d . . .
H4A H 0.5325 0.0015 0.0786 0.027 Uiso 1 1 calc R . .
N3A N 0.48030(14) -0.17380(18) 0.13093(12) 0.0292(10) Uani 1 1 d . . .
H5A H 0.4560 -0.1505 0.1268 0.035 Uiso 1 1 calc R . .
N2A N 0.36196(13) -0.26047(19) 0.13679(12) 0.0317(10) Uani 1 1 d . . .
H6A H 0.3554 -0.2934 0.1237 0.038 Uiso 1 1 calc R . .
N1A N 0.25770(13) -0.13282(19) 0.14486(12) 0.0305(10) Uani 1 1 d . . .
C8A C 0.40097(16) -0.1849(2) 0.16988(14) 0.0281(12) Uani 1 1 d . . .
H7A H 0.4254 -0.1593 0.1814 0.034 Uiso 1 1 calc R . .
C12A C 0.52790(18) -0.2549(2) 0.14610(16) 0.0401(14) Uani 1 1 d . . .
H8A H 0.5389 -0.2947 0.1525 0.048 Uiso 1 1 calc R . .
C4A C 0.25008(16) -0.1942(2) 0.13755(14) 0.0287(12) Uani 1 1 d . . .
C3A C 0.20260(16) -0.2033(2) 0.13007(15) 0.0321(12) Uani 1 1 d . . .
H9A H 0.1874 -0.2411 0.1249 0.039 Uiso 1 1 calc R . .
C39A C 0.24693(18) -0.0098(2) 0.17056(17) 0.0387(14) Uani 1 1 d . . .
C43 C 0.23382(18) -0.3629(3) 0.07258(16) 0.0392(14) Uani 1 1 d . . .
C32A C 0.29038(18) 0.2145(2) 0.12387(15) 0.0355(13) Uani 1 1 d . . .
H10A H 0.2880 0.2196 0.0992 0.043 Uiso 1 1 calc R . .
C27A C 0.35123(17) 0.3837(2) 0.07142(15) 0.0328(12) Uani 1 1 d . . .
H11A H 0.3557 0.4123 0.0543 0.039 Uiso 1 1 calc R . .
C41 C 0.26968(16) -0.2981(2) 0.12201(14) 0.0284(12) Uani 1 1 d . . .
C35A C 0.29551(18) 0.1338(2) 0.20572(15) 0.0356(13) Uani 1 1 d . . .
C13A C 0.55293(17) -0.2065(2) 0.14013(16) 0.0384(14) Uani 1 1 d . . .
H12A H 0.5850 -0.2060 0.1432 0.046 Uiso 1 1 calc R . .
C10A C 0.44329(17) -0.2663(2) 0.14333(15) 0.0324(12) Uani 1 1 d . . .
C60 C 0.56140(16) 0.1216(2) 0.07950(14) 0.0262(11) Uani 1 1 d . . .
C25A C 0.40031(16) 0.2934(2) 0.06111(14) 0.0293(12) Uani 1 1 d . . .
C24A C 0.40623(15) 0.2284(2) 0.06468(13) 0.0267(11) Uani 1 1 d . . .
C38A C 0.28021(19) -0.0294(3) 0.19997(16) 0.0396(14) Uani 1 1 d . . .
H13A H 0.2872 -0.0706 0.2062 0.048 Uiso 1 1 calc R . .
C23A C 0.37436(17) 0.1828(2) 0.06921(14) 0.0293(12) Uani 1 1 d . . .
H14A H 0.3437 0.1892 0.0702 0.035 Uiso 1 1 calc R . .
C17A C 0.46787(16) -0.0356(2) 0.12466(14) 0.0281(11) Uani 1 1 d . . .
H15A H 0.4553 -0.0615 0.1393 0.034 Uiso 1 1 calc R . .
C2A C 0.18230(17) -0.1485(2) 0.13145(15) 0.0366(13) Uani 1 1 d . . .
H16A H 0.1505 -0.1412 0.1269 0.044 Uiso 1 1 calc R . .
C22A C 0.39641(16) 0.1285(2) 0.07186(13) 0.0251(11) Uani 1 1 d . . .
H17A H 0.3834 0.0900 0.0744 0.030 Uiso 1 1 calc R . .
C66 C 0.43296(19) 0.3101(3) 0.00887(17) 0.0425(15) Uani 1 1 d . . .
C5A C 0.28348(16) -0.2367(2) 0.13696(13) 0.0278(11) Uani 1 1 d . . .
C70 C 0.45392(18) 0.3778(2) 0.05762(19) 0.0419(15) Uani 1 1 d . . .
C59 C 0.51704(15) 0.1184(2) 0.05813(15) 0.0272(12) Uani 1 1 d . . .
C21 C 0.44133(16) 0.1386(2) 0.07018(13) 0.0251(11) Uani 1 1 d . . .
C64 C 0.50976(17) 0.1329(2) 0.02343(14) 0.0283(12) Uani 1 1 d . . .
C29 C 0.32647(17) 0.3374(2) 0.11556(13) 0.0292(12) Uani 1 1 d . . .
C63 C 0.54327(17) 0.1510(3) 0.00830(15) 0.0347(13) Uani 1 1 d . . .
C19 C 0.48017(16) 0.0430(2) 0.09115(14) 0.0267(11) Uani 1 1 d . . .
C9 C 0.40417(16) -0.2381(2) 0.14892(14) 0.0281(12) Uani 1 1 d . . .
C71 C 0.2978(2) 0.3710(2) 0.16710(16) 0.0430(15) Uani 1 1 d . . .
C7 C 0.35609(16) -0.1780(2) 0.17010(15) 0.0295(12) Uani 1 1 d . . .
H18 H 0.3438 -0.1480 0.1826 0.035 Uiso 1 1 calc R . .
C68 C 0.4849(2) 0.3897(3) 0.00699(19) 0.0533(18) Uani 1 1 d . . .
C20 C 0.47837(15) 0.0985(2) 0.07360(12) 0.0208(10) Uani 1 1 d . . .
C14 C 0.52259(15) -0.1561(2) 0.12845(14) 0.0286(12) Uani 1 1 d . . .
C61 C 0.59650(16) 0.1404(2) 0.06436(15) 0.0310(13) Uani 1 1 d . . .
C31 C 0.29880(17) 0.2609(2) 0.14945(13) 0.0291(12) Uani 1 1 d . . .
C30 C 0.30713(18) 0.3232(3) 0.14353(16) 0.0387(14) Uani 1 1 d . . .
C18 C 0.45308(17) 0.0213(2) 0.11379(13) 0.0271(11) Uani 1 1 d . . .
H19 H 0.4291 0.0426 0.1201 0.033 Uiso 1 1 calc R . .
C69 C 0.48142(19) 0.4092(2) 0.0389(2) 0.0523(19) Uani 1 1 d . . .
C65 C 0.42861(17) 0.3274(2) 0.04233(15) 0.0328(13) Uani 1 1 d . . .
C46 C 0.28549(18) -0.3514(2) 0.14105(15) 0.0353(13) Uani 1 1 d . . .
C40 C 0.21213(17) -0.0426(2) 0.14710(16) 0.0363(13) Uani 1 1 d . . .
C11 C 0.48187(16) -0.2346(2) 0.14099(14) 0.0292(12) Uani 1 1 d . . .
C83 C 0.16860(19) -0.0120(3) 0.13063(18) 0.0424(15) Uani 1 1 d . . .
C15 C 0.53440(15) -0.1010(2) 0.11603(13) 0.0260(11) Uani 1 1 d . . .
C33 C 0.28608(19) 0.1602(3) 0.14075(16) 0.0401(14) Uani 1 1 d . . .
H20 H 0.2807 0.1213 0.1300 0.048 Uiso 1 1 calc R . .
C37 C 0.30130(18) 0.0196(2) 0.21854(16) 0.0361(13) Uani 1 1 d . . .
H21 H 0.3243 0.0185 0.2401 0.043 Uiso 1 1 calc R . .
C45 C 0.27567(19) -0.4078(3) 0.12734(17) 0.0429(15) Uani 1 1 d . . .
C6 C 0.33074(16) -0.2256(2) 0.14742(14) 0.0298(12) Uani 1 1 d . . .
C67 C 0.4612(2) 0.3408(3) -0.00943(19) 0.0555(18) Uani 1 1 d . . .
C26 C 0.36989(17) 0.3227(2) 0.07642(15) 0.0315(12) Uani 1 1 d . . .
C42 C 0.24442(16) -0.3066(2) 0.08701(14) 0.0298(12) Uani 1 1 d . . .
C76 C 0.2581(2) 0.3789(3) 0.17462(19) 0.0528(17) Uani 1 1 d . . .
C36 C 0.28265(18) 0.0721(3) 0.19970(16) 0.0377(13) Uani 1 1 d . . .
C16 C 0.50496(16) -0.0491(2) 0.11041(13) 0.0256(11) Uani 1 1 d . . .
C34 C 0.29133(17) 0.1744(2) 0.17771(14) 0.0319(12) Uani 1 1 d . . .
C28 C 0.32591(19) 0.3927(2) 0.09582(15) 0.0358(13) Uani 1 1 d . . .
H22 H 0.3107 0.4291 0.0991 0.043 Uiso 1 1 calc R . .
C47 C 0.4411(2) -0.3326(3) 0.1364(2) 0.0508(17) Uani 1 1 d . . .
C52 C 0.4521(2) -0.3589(3) 0.1078(2) 0.069(2) Uani 1 1 d U . .
C51 C 0.4435(2) -0.4184(4) 0.0990(3) 0.090(3) Uani 1 1 d U . .
C49 C 0.4127(2) -0.4313(3) 0.1493(3) 0.091(3) Uani 1 1 d . . .
C48 C 0.4210(2) -0.3708(3) 0.1582(3) 0.064(2) Uani 1 1 d . . .
C88 C 0.1505(2) -0.0155(3) 0.0947(2) 0.0548(19) Uani 1 1 d . . .
C87 C 0.1099(2) 0.0122(3) 0.0778(2) 0.065(2) Uani 1 1 d . . .
C86 C 0.0866(2) 0.0436(3) 0.0993(4) 0.090(3) Uani 1 1 d . . .
C85 C 0.1041(2) 0.0480(3) 0.1346(3) 0.069(2) Uani 1 1 d . . .
C84 C 0.14393(19) 0.0192(3) 0.1504(3) 0.056(2) Uani 1 1 d . . .
C77 C 0.3189(2) 0.1514(2) 0.24212(15) 0.0388(14) Uani 1 1 d . . .
C82 C 0.2993(2) 0.1437(3) 0.27078(19) 0.0508(17) Uani 1 1 d . . .
C81 C 0.3207(3) 0.1615(3) 0.30479(17) 0.0530(18) Uani 1 1 d . . .
C80 C 0.3612(2) 0.1876(3) 0.31211(16) 0.0498(16) Uani 1 1 d . . .
C79 C 0.3841(2) 0.1945(3) 0.28532(16) 0.0461(16) Uani 1 1 d . . .
C78 C 0.3620(2) 0.1778(3) 0.25102(16) 0.0404(14) Uani 1 1 d . . .
C75 C 0.2482(3) 0.4235(4) 0.1968(2) 0.076(3) Uani 1 1 d . . .
C74 C 0.2843(4) 0.4600(3) 0.2125(3) 0.087(3) Uani 1 1 d . . .
C73 C 0.3268(3) 0.4530(3) 0.2088(2) 0.068(2) Uani 1 1 d . . .
C72 C 0.3335(3) 0.4119(3) 0.18384(18) 0.0557(18) Uani 1 1 d . . .
C50 C 0.4239(3) -0.4553(4) 0.1214(3) 0.089(3) Uani 1 1 d U . .
C44 C 0.25034(18) -0.4150(2) 0.09300(17) 0.0404(14) Uani 1 1 d . . .
C54 C 0.59154(17) -0.1360(2) 0.08330(15) 0.0312(12) Uani 1 1 d . . .
C53 C 0.57905(16) -0.0965(2) 0.10693(14) 0.0291(12) Uani 1 1 d . . .
C58 C 0.61061(16) -0.0534(2) 0.12267(15) 0.0319(12) Uani 1 1 d . . .
C57 C 0.65361(18) -0.0491(3) 0.11522(17) 0.0410(14) Uani 1 1 d . . .
C56 C 0.66380(17) -0.0887(3) 0.09161(17) 0.0387(14) Uani 1 1 d . . .
C55 C 0.63326(18) -0.1320(2) 0.07524(16) 0.0383(14) Uani 1 1 d . . .
C1 C 0.21732(17) -0.1041(2) 0.14090(14) 0.0317(12) Uani 1 1 d . . .
F58 F 0.35880(19) 0.5734(2) 0.00973(15) 0.1085(19) Uani 1 1 d . . .
F56 F 0.2921(2) 0.5991(3) 0.0070(2) 0.150(3) Uani 1 1 d . . .
F57 F 0.3284(2) 0.5460(2) 0.05133(16) 0.115(2) Uani 1 1 d . . .
O11 O 0.34171(15) 0.6560(2) 0.07830(12) 0.0543(12) Uani 1 1 d . . .
O12 O 0.36872(17) 0.6859(2) 0.03302(13) 0.0695(15) Uani 1 1 d . . .
H23A H 0.3777 0.7166 0.0456 0.104 Uiso 1 1 calc R . .
C99 C 0.3320(3) 0.5903(4) 0.0279(3) 0.084(3) Uani 1 1 d . . .
C100 C 0.3493(2) 0.6488(3) 0.0501(2) 0.0567(18) Uani 1 1 d . . .
F49 F 0.5404(2) 0.4098(3) 0.1513(2) 0.131(2) Uani 1 1 d . . .
F47 F 0.4786(3) 0.4317(4) 0.1668(2) 0.170(3) Uani 1 1 d . . .
F48 F 0.5314(3) 0.3856(4) 0.20246(18) 0.189(4) Uani 1 1 d . . .
O5 O 0.4566(2) 0.3125(3) 0.16901(16) 0.0900(18) Uani 1 1 d . . .
H5 H 0.4460 0.2791 0.1603 0.135 Uiso 1 1 calc R . .
O6 O 0.50752(18) 0.2943(3) 0.13501(16) 0.0812(16) Uani 1 1 d . . .
C93 C 0.5126(6) 0.3849(6) 0.1703(4) 0.131(5) Uani 1 1 d . . .
C94 C 0.4908(3) 0.3269(4) 0.1569(3) 0.078(2) Uani 1 1 d . . .
F41 F 0.64722(11) 1.02906(18) 0.02392(10) 0.0573(10) Uani 1 1 d . . .
F42 F 0.60998(13) 1.0179(2) -0.03052(11) 0.0713(12) Uani 1 1 d . . .
F43 F 0.62868(13) 0.94062(18) 0.00241(11) 0.0658(11) Uani 1 1 d . . .
O1 O 0.53460(12) 1.00324(17) -0.01057(10) 0.0394(9) Uani 1 1 d . . .
H24 H 0.5116 1.0042 -0.0023 0.059 Uiso 1 1 calc R . .
O2 O 0.57356(12) 0.99757(16) 0.04658(10) 0.0324(8) Uani 1 1 d . . .
C89 C 0.6141(2) 0.9978(3) 0.00232(17) 0.0442(15) Uani 1 1 d . . .
C90 C 0.57003(19) 0.9997(2) 0.01459(16) 0.0331(13) Uani 1 1 d . . .
F44 F 0.51992(14) 0.1952(2) 0.29273(12) 0.0781(13) Uani 1 1 d . . .
F46 F 0.53561(18) 0.1008(2) 0.29792(16) 0.119(2) Uani 1 1 d . . .
F45 F 0.50545(14) 0.1467(2) 0.33575(14) 0.0907(16) Uani 1 1 d . . .
O4 O 0.60864(15) 0.1228(2) 0.34642(12) 0.0565(12) Uani 1 1 d . . .
O3 O 0.58946(14) 0.22049(18) 0.34947(11) 0.0484(11) Uani 1 1 d . . .
C91 C 0.5356(3) 0.1525(3) 0.31609(19) 0.0598(19) Uani 1 1 d . . .
C92 C 0.5829(2) 0.1654(3) 0.33935(18) 0.0533(17) Uani 1 1 d . . .
F62 F 0.17930(11) 0.38511(17) 0.46792(9) 0.0557(10) Uani 1 1 d . . .
F64 F 0.20239(12) 0.3385(2) 0.42767(11) 0.0757(13) Uani 1 1 d . . .
F63 F 0.18964(13) 0.29009(19) 0.47172(12) 0.0748(12) Uani 1 1 d . . .
O16 O 0.10383(14) 0.2797(2) 0.43299(11) 0.0476(10) Uani 1 1 d . . .
O15 O 0.11022(13) 0.36719(17) 0.40568(11) 0.0427(10) Uani 1 1 d . . .
C104 C 0.12459(19) 0.3263(3) 0.42739(16) 0.0395(14) Uani 1 1 d . . .
C103 C 0.1745(2) 0.3333(3) 0.44868(17) 0.0467(16) Uani 1 1 d . . .
F60 F 0.06928(12) 0.79974(18) 0.01341(11) 0.0598(10) Uani 1 1 d . . .
F59 F 0.09504(13) 0.87312(16) 0.04847(12) 0.0692(12) Uani 1 1 d . . .
F61 F 0.12733(11) 0.78630(18) 0.05656(12) 0.0642(11) Uani 1 1 d . . .
O14 O 0.02517(12) 0.76231(18) 0.05939(13) 0.0510(11) Uani 1 1 d . . .
O13 O 0.06778(17) 0.8218(3) 0.10081(16) 0.0828(17) Uani 1 1 d . . .
H26 H 0.0499 0.8108 0.1130 0.124 Uiso 1 1 calc R . .
C102 C 0.0563(2) 0.7962(3) 0.0701(2) 0.0531(18) Uani 1 1 d . . .
C101 C 0.08773(19) 0.8141(3) 0.0465(2) 0.0475(16) Uani 1 1 d . . .
F52 F 0.3784(3) 0.3469(3) 0.25947(17) 0.148(3) Uani 1 1 d . . .
F51 F 0.37530(18) 0.3248(2) 0.31181(12) 0.0905(14) Uani 1 1 d . . .
F50 F 0.3517(2) 0.4116(3) 0.29138(18) 0.118(2) Uani 1 1 d . . .
O7 O 0.3005(3) 0.2945(3) 0.24388(14) 0.117(3) Uani 1 1 d . . .
O8 O 0.2767(3) 0.3471(4) 0.28248(17) 0.126(3) Uani 1 1 d . . .
H27A H 0.2889 0.3703 0.2993 0.189 Uiso 1 1 calc R . .
C95 C 0.3535(5) 0.3540(5) 0.2823(3) 0.105(3) Uani 1 1 d . . .
C96 C 0.3054(4) 0.3298(4) 0.2674(2) 0.086(3) Uani 1 1 d . . .
F55 F 0.1092(3) 0.1818(3) 0.1189(3) 0.181(4) Uani 1 1 d . . .
F53 F 0.16128(19) 0.2507(3) 0.1378(2) 0.152(3) Uani 1 1 d . . .
F54 F 0.1809(3) 0.1614(3) 0.15693(16) 0.125(2) Uani 1 1 d . . .
C97 C 0.1613(4) 0.1927(4) 0.1302(4) 0.125(5) Uani 1 1 d D . .
O10 O 0.1825(3) 0.1216(4) 0.0980(3) 0.159(5) Uani 1 1 d D . .
C98 C 0.1728(3) 0.1733(8) 0.0987(3) 0.145(6) Uani 1 1 d D . .
O9 O 0.1756(3) 0.2131(4) 0.0764(2) 0.164(4) Uani 1 1 d D . .
H28 H 0.1555 0.2069 0.0575 0.246 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
F18 C62 C61 119.8(5) . . ?
F18 C62 C63 120.8(5) . . ?
C61 C62 C63 119.4(5) . . ?
C39A N8A C36 109.5(5) . . ?
C31 N7A C34 109.5(4) . . ?
C31 N7A H1A 125.3 . . ?
C34 N7A H1A 125.3 . . ?
C29 N6A C26 111.1(4) . . ?
C29 N6A H2A 124.4 . . ?
C26 N6A H2A 124.4 . . ?
C24A N5A C21 109.6(4) . . ?
C24A N5A H3A 125.2 . . ?
C21 N5A H3A 125.2 . . ?
C19 N4A C16 110.1(4) . . ?
C19 N4A H4A 124.9 . . ?
C16 N4A H4A 124.9 . . ?
C14 N3A C11 109.1(4) . . ?
C14 N3A H5A 125.5 . . ?
C11 N3A H5A 125.5 . . ?
C9 N2A C6 111.1(4) . . ?
C9 N2A H6A 124.4 . . ?
C6 N2A H6A 124.4 . . ?
C1 N1A C4A 109.4(4) . . ?
C7 C8A C9 107.4(4) . . ?
C7 C8A H7A 126.3 . . ?
C9 C8A H7A 126.3 . . ?
C13A C12A C11 107.4(5) . . ?
C13A C12A H8A 126.3 . . ?
C11 C12A H8A 126.3 . . ?
C5A C4A N1A 125.2(4) . . ?
C5A C4A C3A 128.0(5) . . ?
N1A C4A C3A 106.8(4) . . ?
C2A C3A C4A 108.4(5) . . ?
C2A C3A H9A 125.8 . . ?
C4A C3A H9A 125.8 . . ?
N8A C39A C38A 106.3(5) . . ?
N8A C39A C40 122.8(5) . . ?
C38A C39A C40 130.3(5) . . ?
F2 C43 C42 121.2(5) . . ?
F2 C43 C44 119.3(5) . . ?
C42 C43 C44 119.4(5) . . ?
C33 C32A C31 108.2(5) . . ?
C33 C32A H10A 125.9 . . ?
C31 C32A H10A 125.9 . . ?
C28 C27A C26 107.9(5) . . ?
C28 C27A H11A 126.0 . . ?
C26 C27A H11A 126.0 . . ?
C42 C41 C46 115.7(5) . . ?
C42 C41 C5A 122.3(4) . . ?
C46 C41 C5A 121.7(5) . . ?
C34 C35A C36 121.3(5) . . ?
C34 C35A C77 120.9(5) . . ?
C36 C35A C77 117.4(5) . . ?
C12A C13A C14 108.5(4) . . ?
C12A C13A H12A 125.8 . . ?
C14 C13A H12A 125.8 . . ?
C11 C10A C9 123.3(5) . . ?
C11 C10A C47 119.0(5) . . ?
C9 C10A C47 117.5(5) . . ?
F16 C60 C59 121.8(4) . . ?
F16 C60 C61 119.2(4) . . ?
C59 C60 C61 119.0(5) . . ?
C26 C25A C24A 120.2(5) . . ?
C26 C25A C65 121.0(5) . . ?
C24A C25A C65 118.7(4) . . ?
N5A C24A C23A 107.9(4) . . ?
N5A C24A C25A 122.8(4) . . ?
C23A C24A C25A 129.3(4) . . ?
C37 C38A C39A 109.8(5) . . ?
C37 C38A H13A 125.1 . . ?
C39A C38A H13A 125.1 . . ?
C22A C23A C24A 106.9(4) . . ?
C22A C23A H14A 126.6 . . ?
C24A C23A H14A 126.6 . . ?
C18 C17A C16 107.9(5) . . ?
C18 C17A H15A 126.0 . . ?
C16 C17A H15A 126.0 . . ?
C3A C2A C1 107.6(5) . . ?
C3A C2A H16A 126.2 . . ?
C1 C2A H16A 126.2 . . ?
C23A C22A C21 108.8(4) . . ?
C23A C22A H17A 125.6 . . ?
C21 C22A H17A 125.6 . . ?
F21 C66 C65 119.8(5) . . ?
F21 C66 C67 116.9(6) . . ?
C65 C66 C67 123.4(6) . . ?
C4A C5A C6 125.0(5) . . ?
C4A C5A C41 119.0(4) . . ?
C6 C5A C41 115.9(4) . . ?
F25 C70 C65 120.6(5) . . ?
F25 C70 C69 119.4(5) . . ?
C65 C70 C69 120.0(6) . . ?
C64 C59 C60 118.5(4) . . ?
C64 C59 C20 121.1(4) . . ?
C60 C59 C20 120.4(5) . . ?
N5A C21 C22A 106.8(4) . . ?
N5A C21 C20 122.0(4) . . ?
C22A C21 C20 131.2(4) . . ?
C59 C64 C63 123.3(5) . . ?
C59 C64 F20 119.8(4) . . ?
C63 C64 F20 116.9(5) . . ?
N6A C29 C30 122.2(5) . . ?
N6A C29 C28 106.7(4) . . ?
C30 C29 C28 131.0(5) . . ?
F19 C63 C64 122.2(5) . . ?
F19 C63 C62 118.5(4) . . ?
C64 C63 C62 119.2(5) . . ?
N4A C19 C20 123.8(4) . . ?
N4A C19 C18 106.6(4) . . ?
C20 C19 C18 129.6(4) . . ?
N2A C9 C10A 123.5(5) . . ?
N2A C9 C8A 107.7(4) . . ?
C10A C9 C8A 128.6(5) . . ?
C76 C71 C72 116.4(6) . . ?
C76 C71 C30 124.1(6) . . ?
C72 C71 C30 119.5(5) . . ?
C8A C7 C6 107.0(4) . . ?
C8A C7 H18 126.5 . . ?
C6 C7 H18 126.5 . . ?
C69 C68 F23 119.4(6) . . ?
C69 C68 C67 122.2(6) . . ?
F23 C68 C67 118.4(7) . . ?
C19 C20 C21 121.9(4) . . ?
C19 C20 C59 120.6(4) . . ?
C21 C20 C59 117.4(4) . . ?
N3A C14 C15 127.0(4) . . ?
N3A C14 C13A 107.2(4) . . ?
C15 C14 C13A 125.7(4) . . ?
F17 C61 C62 120.8(5) . . ?
F17 C61 C60 118.6(5) . . ?
C62 C61 C60 120.5(5) . . ?
N7A C31 C32A 108.4(5) . . ?
N7A C31 C30 125.2(5) . . ?
C32A C31 C30 126.4(5) . . ?
C29 C30 C31 117.9(5) . . ?
C29 C30 C71 120.7(5) . . ?
C31 C30 C71 121.3(5) . . ?
C17A C18 C19 107.7(4) . . ?
C17A C18 H19 126.1 . . ?
C19 C18 H19 126.1 . . ?
C68 C69 F24 123.2(6) . . ?
C68 C69 C70 120.8(6) . . ?
F24 C69 C70 115.9(7) . . ?
C66 C65 C70 116.5(5) . . ?
C66 C65 C25A 122.0(5) . . ?
C70 C65 C25A 121.5(5) . . ?
F5 C46 C45 118.6(5) . . ?
F5 C46 C41 118.4(5) . . ?
C45 C46 C41 122.9(5) . . ?
C1 C40 C39A 120.7(5) . . ?
C1 C40 C83 119.6(5) . . ?
C39A C40 C83 119.5(5) . . ?
C10A C11 N3A 122.1(4) . . ?
C10A C11 C12A 130.2(5) . . ?
N3A C11 C12A 107.6(4) . . ?
C88 C83 C84 117.4(6) . . ?
C88 C83 C40 120.3(6) . . ?
C84 C83 C40 122.3(6) . . ?
C14 C15 C16 123.1(4) . . ?
C14 C15 C53 118.2(4) . . ?
C16 C15 C53 118.7(4) . . ?
C32A C33 C34 106.6(5) . . ?
C32A C33 H20 126.7 . . ?
C34 C33 H20 126.7 . . ?
C38A C37 C36 107.3(5) . . ?
C38A C37 H21 126.3 . . ?
C36 C37 H21 126.3 . . ?
F4 C45 C46 120.2(6) . . ?
F4 C45 C44 119.6(5) . . ?
C46 C45 C44 120.2(5) . . ?
N2A C6 C5A 123.3(5) . . ?
N2A C6 C7 106.7(4) . . ?
C5A C6 C7 130.1(5) . . ?
F22 C67 C68 122.6(6) . . ?
F22 C67 C66 120.2(6) . . ?
C68 C67 C66 117.1(7) . . ?
C25A C26 N6A 123.0(4) . . ?
C25A C26 C27A 131.1(5) . . ?
N6A C26 C27A 105.9(4) . . ?
F1 C42 C43 117.8(5) . . ?
F1 C42 C41 119.7(5) . . ?
C43 C42 C41 122.5(5) . . ?
C71 C76 F30 118.3(6) . . ?
C71 C76 C75 125.5(8) . . ?
F30 C76 C75 116.1(7) . . ?
N8A C36 C37 107.0(5) . . ?
N8A C36 C35A 123.0(5) . . ?
C37 C36 C35A 129.9(5) . . ?
N4A C16 C17A 107.6(4) . . ?
N4A C16 C15 122.6(4) . . ?
C17A C16 C15 129.7(5) . . ?
N7A C34 C35A 125.0(5) . . ?
N7A C34 C33 107.1(5) . . ?
C35A C34 C33 127.5(5) . . ?
C27A C28 C29 108.1(5) . . ?
C27A C28 H22 125.9 . . ?
C29 C28 H22 125.9 . . ?
C52 C47 C48 117.4(6) . . ?
C52 C47 C10A 123.7(6) . . ?
C48 C47 C10A 118.4(6) . . ?
F10 C52 C51 117.5(7) . . ?
F10 C52 C47 119.7(6) . . ?
C51 C52 C47 122.7(8) . . ?
F9 C51 C52 122.0(9) . . ?
F9 C51 C50 119.5(7) . . ?
C52 C51 C50 118.4(8) . . ?
C50 C49 F7 120.6(7) . . ?
C50 C49 C48 121.3(8) . . ?
F7 C49 C48 118.1(9) . . ?
F6 C48 C49 119.9(7) . . ?
F6 C48 C47 120.4(6) . . ?
C49 C48 C47 119.6(8) . . ?
F40 C88 C83 121.0(6) . . ?
F40 C88 C87 116.1(8) . . ?
C83 C88 C87 122.9(7) . . ?
F39 C87 C88 122.6(8) . . ?
F39 C87 C86 120.5(7) . . ?
C88 C87 C86 116.9(8) . . ?
C85 C86 F38 122.2(10) . . ?
C85 C86 C87 121.0(7) . . ?
F38 C86 C87 116.8(10) . . ?
F37 C85 C86 117.7(7) . . ?
F37 C85 C84 121.9(9) . . ?
C86 C85 C84 120.3(8) . . ?
F36 C84 C85 117.7(7) . . ?
F36 C84 C83 120.8(6) . . ?
C85 C84 C83 121.4(9) . . ?
C78 C77 C82 114.2(6) . . ?
C78 C77 C35A 123.3(5) . . ?
C82 C77 C35A 122.5(6) . . ?
F35 C82 C81 118.2(6) . . ?
F35 C82 C77 119.2(6) . . ?
C81 C82 C77 122.6(6) . . ?
C80 C81 F34 118.3(6) . . ?
C80 C81 C82 121.5(6) . . ?
F34 C81 C82 120.2(7) . . ?
C81 C80 F33 122.5(6) . . ?
C81 C80 C79 119.6(6) . . ?
F33 C80 C79 117.8(6) . . ?
F32 C79 C78 120.5(5) . . ?
F32 C79 C80 120.9(6) . . ?
C78 C79 C80 118.5(6) . . ?
F31 C78 C79 117.6(5) . . ?
F31 C78 C77 118.9(5) . . ?
C79 C78 C77 123.4(5) . . ?
F29 C75 C74 122.0(8) . . ?
F29 C75 C76 123.1(9) . . ?
C74 C75 C76 114.9(7) . . ?
C73 C74 C75 124.4(7) . . ?
C73 C74 F28 117.9(9) . . ?
C75 C74 F28 117.4(8) . . ?
F27 C73 C74 121.3(7) . . ?
F27 C73 C72 120.4(7) . . ?
C74 C73 C72 117.7(8) . . ?
F26 C72 C73 117.9(7) . . ?
F26 C72 C71 120.7(5) . . ?
C73 C72 C71 120.4(7) . . ?
C49 C50 F8 122.3(9) . . ?
C49 C50 C51 120.4(7) . . ?
F8 C50 C51 116.8(9) . . ?
F3 C44 C45 121.1(5) . . ?
F3 C44 C43 119.7(5) . . ?
C45 C44 C43 119.2(5) . . ?
F11 C54 C55 118.1(5) . . ?
F11 C54 C53 120.1(4) . . ?
C55 C54 C53 121.8(5) . . ?
C58 C53 C54 116.9(5) . . ?
C58 C53 C15 121.0(5) . . ?
C54 C53 C15 122.1(4) . . ?
F15 C58 C53 121.1(4) . . ?
F15 C58 C57 116.7(5) . . ?
C53 C58 C57 122.2(5) . . ?
F14 C57 C56 121.1(5) . . ?
F14 C57 C58 120.6(5) . . ?
C56 C57 C58 118.3(5) . . ?
F13 C56 C57 119.7(5) . . ?
F13 C56 C55 118.9(5) . . ?
C57 C56 C55 121.4(5) . . ?
F12 C55 C56 121.0(5) . . ?
F12 C55 C54 119.6(5) . . ?
C56 C55 C54 119.4(5) . . ?
N1A C1 C40 125.0(5) . . ?
N1A C1 C2A 107.7(5) . . ?
C40 C1 C2A 127.2(5) . . ?
C100 O12 H23A 109.5 . . ?
F58 C99 F56 109.0(8) . . ?
F58 C99 F57 109.5(9) . . ?
F56 C99 F57 108.2(7) . . ?
F58 C99 C100 112.2(6) . . ?
F56 C99 C100 110.8(8) . . ?
F57 C99 C100 107.0(7) . . ?
O11 C100 O12 127.8(6) . . ?
O11 C100 C99 120.4(6) . . ?
O12 C100 C99 111.7(6) . . ?
C94 O5 H5 109.5 . . ?
F48 C93 F49 110.4(12) . . ?
F48 C93 F47 103.1(12) . . ?
F49 C93 F47 100.8(11) . . ?
F48 C93 C94 114.9(12) . . ?
F49 C93 C94 116.1(11) . . ?
F47 C93 C94 109.8(12) . . ?
O5 C94 O6 125.7(7) . . ?
O5 C94 C93 114.6(11) . . ?
O6 C94 C93 119.6(10) . . ?
C90 O1 H24 109.5 . . ?
F42 C89 F41 108.2(5) . . ?
F42 C89 F43 105.6(5) . . ?
F41 C89 F43 106.8(5) . . ?
F42 C89 C90 114.1(5) . . ?
F41 C89 C90 111.7(5) . . ?
F43 C89 C90 109.9(5) . . ?
O2 C90 O1 129.3(5) . . ?
O2 C90 C89 117.0(5) . . ?
O1 C90 C89 113.7(5) . . ?
F44 C91 F45 106.5(6) . . ?
F44 C91 F46 106.9(6) . . ?
F45 C91 F46 108.1(6) . . ?
F44 C91 C92 113.8(6) . . ?
F45 C91 C92 110.9(6) . . ?
F46 C91 C92 110.4(6) . . ?
O4 C92 O3 128.8(7) . . ?
O4 C92 C91 116.8(7) . . ?
O3 C92 C91 114.4(6) . . ?
O15 C104 O16 127.5(5) . . ?
O15 C104 C103 115.2(6) . . ?
O16 C104 C103 117.3(5) . . ?
F63 C103 F64 108.4(5) . . ?
F63 C103 F62 105.2(5) . . ?
F64 C103 F62 105.8(5) . . ?
F63 C103 C104 115.2(6) . . ?
F64 C103 C104 111.8(5) . . ?
F62 C103 C104 109.8(4) . . ?
C102 O13 H26 109.5 . . ?
O14 C102 O13 127.3(6) . . ?
O14 C102 C101 120.5(7) . . ?
O13 C102 C101 112.2(6) . . ?
F60 C101 F59 108.7(6) . . ?
F60 C101 F61 108.5(5) . . ?
F59 C101 F61 108.2(5) . . ?
F60 C101 C102 110.4(5) . . ?
F59 C101 C102 109.9(5) . . ?
F61 C101 C102 111.0(6) . . ?
C96 O8 H27A 109.5 . . ?
F52 C95 F50 111.3(9) . . ?
F52 C95 F51 106.0(10) . . ?
F50 C95 F51 106.1(10) . . ?
F52 C95 C96 111.0(11) . . ?
F50 C95 C96 109.9(9) . . ?
F51 C95 C96 112.4(8) . . ?
O7 C96 O8 127.5(13) . . ?
O7 C96 C95 116.7(11) . . ?
O8 C96 C95 115.7(9) . . ?
F54 C97 F53 111.8(13) . . ?
F54 C97 C98 112.2(8) . . ?
F53 C97 C98 120.1(11) . . ?
F54 C97 F55 112.8(8) . . ?
F53 C97 F55 99.1(6) . . ?
C98 C97 F55 99.2(10) . . ?
O10 C98 O9 126.9(16) . . ?
O10 C98 C97 115.3(9) . . ?
O9 C98 C97 117.5(16) . . ?
C98 O9 H28 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F20 C64 1.368(6) . ?
F16 C60 1.314(6) . ?
F5 C46 1.336(6) . ?
F17 C61 1.341(6) . ?
F19 C63 1.338(6) . ?
F21 C66 1.334(7) . ?
F1 C42 1.336(6) . ?
F18 C62 1.322(6) . ?
F2 C43 1.313(6) . ?
F4 C45 1.350(6) . ?
C62 C61 1.372(8) . ?
C62 C63 1.388(8) . ?
F25 C70 1.317(7) . ?
F30 C76 1.349(8) . ?
F23 C68 1.351(7) . ?
F24 C69 1.365(7) . ?
F22 C67 1.309(8) . ?
F10 C52 1.362(9) . ?
F7 C49 1.337(10) . ?
F6 C48 1.338(9) . ?
F40 C88 1.348(8) . ?
F37 C85 1.341(10) . ?
F3 C44 1.318(6) . ?
F36 C84 1.318(9) . ?
F38 C86 1.362(8) . ?
F39 C87 1.323(9) . ?
F34 C81 1.357(7) . ?
F33 C80 1.335(7) . ?
F32 C79 1.345(7) . ?
F31 C78 1.333(6) . ?
F29 C75 1.323(9) . ?
F26 C72 1.330(8) . ?
F8 C50 1.335(9) . ?
F9 C51 1.321(10) . ?
F28 C74 1.404(9) . ?
F27 C73 1.323(9) . ?
F35 C82 1.320(7) . ?
F11 C54 1.338(6) . ?
F15 C58 1.340(6) . ?
F14 C57 1.323(6) . ?
F13 C56 1.349(6) . ?
F12 C55 1.342(6) . ?
N8A C39A 1.383(7) . ?
N8A C36 1.385(7) . ?
N7A C31 1.364(6) . ?
N7A C34 1.379(7) . ?
N7A H1A 0.8800 . ?
N6A C29 1.372(6) . ?
N6A C26 1.382(7) . ?
N6A H2A 0.8800 . ?
N5A C24A 1.336(6) . ?
N5A C21 1.394(6) . ?
N5A H3A 0.8800 . ?
N4A C19 1.358(6) . ?
N4A C16 1.360(6) . ?
N4A H4A 0.8800 . ?
N3A C14 1.368(6) . ?
N3A C11 1.393(6) . ?
N3A H5A 0.8800 . ?
N2A C9 1.345(6) . ?
N2A C6 1.361(7) . ?
N2A H6A 0.8800 . ?
N1A C1 1.354(6) . ?
N1A C4A 1.389(6) . ?
C8A C7 1.373(7) . ?
C8A C9 1.445(7) . ?
C8A H7A 0.9500 . ?
C12A C13A 1.362(7) . ?
C12A C11 1.433(7) . ?
C12A H8A 0.9500 . ?
C4A C5A 1.384(7) . ?
C4A C3A 1.412(7) . ?
C3A C2A 1.362(7) . ?
C3A H9A 0.9500 . ?
C39A C38A 1.394(8) . ?
C39A C40 1.411(8) . ?
C43 C42 1.366(8) . ?
C43 C44 1.415(8) . ?
C32A C33 1.387(8) . ?
C32A C31 1.404(7) . ?
C32A H10A 0.9500 . ?
C27A C28 1.377(7) . ?
C27A C26 1.451(7) . ?
C27A H11A 0.9500 . ?
C41 C42 1.400(7) . ?
C41 C46 1.408(7) . ?
C41 C5A 1.491(7) . ?
C35A C34 1.392(8) . ?
C35A C36 1.417(8) . ?
C35A C77 1.471(8) . ?
C13A C14 1.442(7) . ?
C13A H12A 0.9500 . ?
C10A C11 1.385(7) . ?
C10A C9 1.404(7) . ?
C10A C47 1.486(8) . ?
C60 C59 1.398(7) . ?
C60 C61 1.402(7) . ?
C25A C26 1.377(7) . ?
C25A C24A 1.447(7) . ?
C25A C65 1.464(7) . ?
C24A C23A 1.436(7) . ?
C38A C37 1.367(8) . ?
C38A H13A 0.9500 . ?
C23A C22A 1.362(7) . ?
C23A H14A 0.9500 . ?
C17A C18 1.361(7) . ?
C17A C16 1.405(7) . ?
C17A H15A 0.9500 . ?
C2A C1 1.424(7) . ?
C2A H16A 0.9500 . ?
C22A C21 1.399(7) . ?
C22A H17A 0.9500 . ?
C66 C65 1.394(8) . ?
C66 C67 1.416(9) . ?
C5A C6 1.412(7) . ?
C70 C65 1.397(8) . ?
C70 C69 1.416(9) . ?
C59 C64 1.352(7) . ?
C59 C20 1.511(6) . ?
C21 C20 1.411(7) . ?
C64 C63 1.356(7) . ?
C29 C30 1.394(8) . ?
C29 C28 1.438(7) . ?
C19 C20 1.395(7) . ?
C19 C18 1.429(7) . ?
C71 C76 1.319(9) . ?
C71 C72 1.435(9) . ?
C71 C30 1.471(8) . ?
C7 C6 1.462(7) . ?
C7 H18 0.9500 . ?
C68 C69 1.343(10) . ?
C68 C67 1.364(10) . ?
C14 C15 1.386(7) . ?
C31 C30 1.425(8) . ?
C18 H19 0.9500 . ?
C46 C45 1.356(8) . ?
C40 C1 1.392(8) . ?
C40 C83 1.480(8) . ?
C83 C88 1.371(10) . ?
C83 C84 1.383(10) . ?
C15 C16 1.435(7) . ?
C15 C53 1.487(7) . ?
C33 C34 1.442(8) . ?
C33 H20 0.9500 . ?
C37 C36 1.411(8) . ?
C37 H21 0.9500 . ?
C45 C44 1.376(8) . ?
C76 C75 1.388(10) . ?
C28 H22 0.9500 . ?
C47 C52 1.369(10) . ?
C47 C48 1.433(10) . ?
C52 C51 1.364(10) . ?
C51 C50 1.425(13) . ?
C49 C50 1.327(13) . ?
C49 C48 1.384(10) . ?
C88 C87 1.389(9) . ?
C87 C86 1.402(13) . ?
C86 C85 1.350(13) . ?
C85 C84 1.368(10) . ?
C77 C78 1.394(8) . ?
C77 C82 1.398(8) . ?
C82 C81 1.379(10) . ?
C81 C80 1.321(10) . ?
C80 C79 1.398(9) . ?
C79 C78 1.387(9) . ?
C75 C74 1.373(13) . ?
C74 C73 1.343(12) . ?
C73 C72 1.378(9) . ?
C54 C55 1.381(7) . ?
C54 C53 1.386(7) . ?
C53 C58 1.379(7) . ?
C58 C57 1.409(7) . ?
C57 C56 1.357(8) . ?
C56 C55 1.372(8) . ?
F58 C99 1.260(8) . ?
F56 C99 1.295(11) . ?
F57 C99 1.358(11) . ?
O11 C100 1.185(8) . ?
O12 C100 1.287(8) . ?
O12 H23A 0.8400 . ?
C99 C100 1.568(10) . ?
F49 C93 1.366(16) . ?
F47 C93 1.440(16) . ?
F48 C93 1.241(12) . ?
O5 C94 1.282(10) . ?
O5 H5 0.8400 . ?
O6 C94 1.309(11) . ?
C93 C94 1.474(14) . ?
F41 C89 1.330(7) . ?
F42 C89 1.329(7) . ?
F43 C89 1.335(7) . ?
O1 C90 1.265(6) . ?
O1 H24 0.8400 . ?
O2 C90 1.224(6) . ?
C89 C90 1.530(8) . ?
F44 C91 1.313(8) . ?
F46 C91 1.340(9) . ?
F45 C91 1.336(8) . ?
O4 C92 1.208(8) . ?
O3 C92 1.276(8) . ?
C91 C92 1.524(10) . ?
F62 C103 1.352(7) . ?
F64 C103 1.320(7) . ?
F63 C103 1.311(7) . ?
O16 C104 1.251(7) . ?
O15 C104 1.238(7) . ?
C104 C103 1.544(8) . ?
F60 C101 1.309(8) . ?
F59 C101 1.318(7) . ?
F61 C101 1.319(7) . ?
O14 C102 1.194(8) . ?
O13 C102 1.290(9) . ?
O13 H26 0.8400 . ?
C102 C101 1.532(9) . ?
F52 C95 1.313(12) . ?
F51 C95 1.339(11) . ?
F50 C95 1.321(12) . ?
O7 C96 1.182(9) . ?
O8 C96 1.225(12) . ?
O8 H27A 0.8400 . ?
C95 C96 1.528(15) . ?
F55 C97 1.551(14) . ?
F53 C97 1.311(11) . ?
F54 C97 1.268(13) . ?
C97 C98 1.421(18) . ?
O10 C98 1.179(18) . ?
C98 O9 1.252(12) . ?
O9 H28 0.8400 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.080 0.750 0.170 2606 1155 ' '
2 0.000 0.800 0.250 29 5 ' '
3 -0.088 0.250 0.662 2606 1155 ' '
4 0.000 0.200 0.750 29 5 ' '
5 0.500 0.300 0.250 29 5 ' '
6 0.500 0.700 0.750 29 5 ' '
