#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:19:16 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/65/4346591.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_4346591
loop_
_publ_author_name
'Tamm, Nadezhda B.'
'Troyanov, Sergey I.'
_publ_section_title
;
 New Isolated-Pentagon-Rule Isomer of C92 Isolated as Trifluoromethyl and
 Chlorido Derivatives: C92(38)(CF3)14/16 and C92(38)Cl20/22.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10527
_journal_page_last               10529
_journal_paper_doi               10.1021/acs.inorgchem.5b01740
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C124 H20 F48'
_chemical_formula_weight         2421.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.138(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.241(2)
_cell_length_b                   14.5149(8)
_cell_length_c                   42.573(3)
_cell_measurement_reflns_used    35000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     17123(2)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85507
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            120438
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        30.550
_diffrn_reflns_theta_max         35.845
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       plate
_exptl_crystal_F_000             9568
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1566
_refine_ls_number_reflns         20561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+65.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15256
_reflns_number_total             20561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01740_si_007.cif
_cod_data_source_block           F8P27
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4346591
_shelx_shelxl_version_number     2014/7
_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   0.995
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
F1 F 0.38660(7) 0.32170(17) 0.42193(6) 0.0513(6) Uani 1 1 d . . .
F2 F 0.34822(7) 0.22853(14) 0.44607(5) 0.0399(5) Uani 1 1 d . . .
F3 F 0.35298(9) 0.20287(19) 0.39725(5) 0.0637(8) Uani 1 1 d . . .
F4 F 0.21871(8) 0.05469(13) 0.43531(5) 0.0457(5) Uani 1 1 d . . .
F5 F 0.28438(8) 0.10353(13) 0.42376(5) 0.0395(5) Uani 1 1 d . . .
F6 F 0.26744(10) 0.13856(15) 0.46908(5) 0.0555(7) Uani 1 1 d . . .
F7 F 0.10685(9) 0.17919(13) 0.48860(5) 0.0461(5) Uani 1 1 d . . .
F8 F 0.17757(10) 0.12991(15) 0.48555(5) 0.0525(6) Uani 1 1 d . . .
F9 F 0.11528(10) 0.07481(13) 0.45435(5) 0.0551(6) Uani 1 1 d . . .
F10 F 0.19697(7) 0.72429(12) 0.51524(4) 0.0299(4) Uani 1 1 d . . .
F11 F 0.15339(6) 0.61446(14) 0.52846(4) 0.0325(4) Uani 1 1 d . . .
F12 F 0.22795(6) 0.59134(13) 0.52641(4) 0.0298(4) Uani 1 1 d . . .
F13 F 0.32442(8) 0.22131(15) 0.32897(5) 0.0458(5) Uani 1 1 d . . .
F14 F 0.37698(7) 0.32573(17) 0.34399(5) 0.0494(6) Uani 1 1 d . . .
F15 F 0.33781(8) 0.32404(17) 0.29567(5) 0.0488(6) Uani 1 1 d . . .
F16 F 0.08277(10) 0.04331(14) 0.38980(6) 0.0515(6) Uani 1 1 d . . .
F17 F 0.03052(8) 0.09697(15) 0.35052(6) 0.0493(5) Uani 1 1 d . . .
F18 F 0.10133(9) 0.05822(14) 0.34349(5) 0.0487(6) Uani 1 1 d . . .
F19 F 0.12108(7) 0.81237(12) 0.48939(4) 0.0326(4) Uani 1 1 d . . .
F20 F 0.09362(6) 0.89825(12) 0.44961(4) 0.0301(4) Uani 1 1 d . . .
F21 F 0.16965(7) 0.89884(13) 0.46939(5) 0.0355(4) Uani 1 1 d . . .
F22 F 0.37495(7) 0.49778(16) 0.31273(5) 0.0435(5) Uani 1 1 d . . .
F23 F 0.35596(6) 0.64164(14) 0.30804(5) 0.0379(4) Uani 1 1 d . . .
F24 F 0.32827(7) 0.54702(15) 0.27008(4) 0.0373(4) Uani 1 1 d . . .
F25 F 0.16713(17) 0.2020(3) 0.27096(10) 0.0443(11) Uani 0.669(8) 1 d . . P
F26 F 0.24343(12) 0.2232(3) 0.27570(8) 0.0462(13) Uani 0.669(8) 1 d . . P
F27 F 0.19496(17) 0.2940(2) 0.23952(6) 0.0418(12) Uani 0.669(8) 1 d . . P
F25A F 0.2383(3) 0.2798(6) 0.2543(2) 0.062(4) Uani 0.331(8) 1 d . . P
F26A F 0.1620(3) 0.2762(5) 0.24400(17) 0.051(3) Uani 0.331(8) 1 d . . P
F27A F 0.2004(5) 0.1888(5) 0.27963(19) 0.062(3) Uani 0.331(8) 1 d . . P
F28 F -0.06079(7) 0.49810(14) 0.40730(5) 0.0392(5) Uani 1 1 d . . .
F29 F -0.08587(6) 0.58557(16) 0.36700(4) 0.0403(5) Uani 1 1 d . . .
F30 F -0.05216(6) 0.64412(14) 0.41210(5) 0.0358(4) Uani 1 1 d . . .
F31 F 0.00626(6) 0.81140(12) 0.43108(4) 0.0304(4) Uani 1 1 d . . .
F32 F 0.01895(7) 0.90510(12) 0.39463(5) 0.0360(4) Uani 1 1 d . . .
F33 F -0.03655(6) 0.80358(15) 0.38390(5) 0.0382(5) Uani 1 1 d . . .
F34 F 0.22398(8) 0.97137(14) 0.33781(6) 0.0476(5) Uani 1 1 d . . .
F35 F 0.29388(7) 0.90657(14) 0.34619(5) 0.0442(5) Uani 1 1 d . . .
F36 F 0.26044(8) 0.94201(14) 0.38584(5) 0.0430(5) Uani 1 1 d . . .
F37 F 0.17201(10) 0.44607(17) 0.21894(5) 0.0580(7) Uani 1 1 d . . .
F38 F 0.18270(10) 0.58722(16) 0.22250(5) 0.0549(6) Uani 1 1 d . . .
F39 F 0.2456(5) 0.5196(6) 0.2300(3) 0.050(2) Uani 0.5 1 d . . P
F39A F 0.2422(4) 0.4784(6) 0.2288(3) 0.051(3) Uani 0.5 1 d . . P
F40 F -0.03506(7) 0.5012(2) 0.27592(5) 0.0572(7) Uani 1 1 d . . .
F41 F -0.04905(8) 0.64296(19) 0.28445(6) 0.0596(7) Uani 1 1 d . . .
F42 F -0.07824(6) 0.53731(18) 0.30977(5) 0.0468(6) Uani 1 1 d . . .
F43 F -0.03674(7) 0.80182(17) 0.31459(5) 0.0477(6) Uani 1 1 d . . .
F44 F 0.00988(7) 0.82871(15) 0.28155(4) 0.0409(5) Uani 1 1 d . . .
F45 F 0.01663(8) 0.90840(14) 0.32481(4) 0.0400(5) Uani 1 1 d . . .
F46 F 0.08993(8) 0.92746(14) 0.29037(5) 0.0427(5) Uani 1 1 d . . .
F47 F 0.16246(8) 0.92695(16) 0.28344(6) 0.0542(6) Uani 1 1 d . . .
F48 F 0.10903(9) 0.84842(15) 0.25222(4) 0.0492(6) Uani 1 1 d . . .
C1 C 0.23785(11) 0.30432(19) 0.44174(6) 0.0248(6) Uani 1 1 d . . .
C2 C 0.20544(10) 0.35149(19) 0.45923(6) 0.0227(5) Uani 1 1 d . . .
C3 C 0.21364(10) 0.44911(19) 0.46712(6) 0.0211(5) Uani 1 1 d . . .
C4 C 0.25052(9) 0.50015(19) 0.45495(6) 0.0202(5) Uani 1 1 d . . .
C5 C 0.28080(10) 0.4492(2) 0.43980(6) 0.0229(5) Uani 1 1 d . . .
C6 C 0.27489(10) 0.3523(2) 0.43372(6) 0.0244(6) Uani 1 1 d . . .
C7 C 0.30113(10) 0.3258(2) 0.40611(6) 0.0262(6) Uani 1 1 d . . .
C8 C 0.26353(10) 0.2818(2) 0.37935(7) 0.0247(6) Uani 1 1 d . . .
C9 C 0.22790(11) 0.2306(2) 0.38845(7) 0.0263(6) Uani 1 1 d . . .
C10 C 0.22171(12) 0.2153(2) 0.42335(7) 0.0275(6) Uani 1 1 d . . .
C11 C 0.16686(12) 0.20175(19) 0.41850(7) 0.0289(6) Uani 1 1 d . . .
C12 C 0.13813(12) 0.2264(2) 0.44345(7) 0.0285(6) Uani 1 1 d . . .
C13 C 0.15977(11) 0.31431(19) 0.46033(6) 0.0238(6) Uani 1 1 d . . .
C14 C 0.12123(10) 0.37247(18) 0.46332(6) 0.0217(5) Uani 1 1 d . . .
C15 C 0.12974(10) 0.46354(18) 0.47142(6) 0.0201(5) Uani 1 1 d . . .
C16 C 0.17648(10) 0.49902(18) 0.47607(6) 0.0197(5) Uani 1 1 d . . .
C17 C 0.17391(9) 0.60328(18) 0.47680(6) 0.0175(5) Uani 1 1 d . . .
C18 C 0.20639(9) 0.64849(18) 0.45691(6) 0.0178(5) Uani 1 1 d . . .
C19 C 0.24495(9) 0.59879(19) 0.44764(6) 0.0194(5) Uani 1 1 d . . .
C20 C 0.26812(9) 0.63859(19) 0.42332(6) 0.0203(5) Uani 1 1 d . . .
C21 C 0.29672(9) 0.5810(2) 0.40635(6) 0.0228(5) Uani 1 1 d . . .
C22 C 0.30394(9) 0.4891(2) 0.41577(6) 0.0236(6) Uani 1 1 d . . .
C23 C 0.31322(10) 0.4199(2) 0.39488(7) 0.0254(6) Uani 1 1 d . . .
C24 C 0.31284(9) 0.4407(2) 0.36327(7) 0.0242(6) Uani 1 1 d . . .
C25 C 0.29447(10) 0.3735(2) 0.33602(6) 0.0240(6) Uani 1 1 d . . .
C26 C 0.25579(10) 0.31392(19) 0.34703(7) 0.0237(6) Uani 1 1 d . . .
C27 C 0.21107(10) 0.30132(19) 0.32692(6) 0.0233(5) Uani 1 1 d . . .
C28 C 0.17266(11) 0.25666(19) 0.33776(7) 0.0243(6) Uani 1 1 d . . .
C29 C 0.18352(11) 0.21627(19) 0.36799(7) 0.0260(6) Uani 1 1 d . . .
C30 C 0.14788(12) 0.19463(19) 0.38731(7) 0.0275(6) Uani 1 1 d . . .
C31 C 0.09545(12) 0.1949(2) 0.37261(7) 0.0293(6) Uani 1 1 d . . .
C32 C 0.06871(11) 0.2466(2) 0.39524(7) 0.0273(6) Uani 1 1 d . . .
C33 C 0.08801(11) 0.26180(19) 0.42667(7) 0.0275(6) Uani 1 1 d . . .
C34 C 0.07790(10) 0.34748(19) 0.44099(6) 0.0234(5) Uani 1 1 d . . .
C35 C 0.04717(10) 0.41559(19) 0.42472(6) 0.0212(5) Uani 1 1 d . . .
C36 C 0.05647(9) 0.51363(18) 0.43358(6) 0.0185(5) Uani 1 1 d . . .
C37 C 0.09588(9) 0.53385(18) 0.45797(6) 0.0175(5) Uani 1 1 d . . .
C38 C 0.12014(9) 0.61844(18) 0.46025(6) 0.0167(5) Uani 1 1 d . . .
C39 C 0.10339(9) 0.68857(17) 0.43943(6) 0.0163(5) Uani 1 1 d . . .
C40 C 0.13806(9) 0.76844(17) 0.43843(6) 0.0176(5) Uani 1 1 d . . .
C41 C 0.19023(9) 0.73109(18) 0.44224(6) 0.0178(5) Uani 1 1 d . . .
C42 C 0.21207(9) 0.76822(18) 0.41831(6) 0.0198(5) Uani 1 1 d . . .
C43 C 0.25156(9) 0.72515(19) 0.40900(6) 0.0214(5) Uani 1 1 d . . .
C44 C 0.26021(10) 0.7482(2) 0.37786(7) 0.0230(5) Uani 1 1 d . . .
C45 C 0.28321(9) 0.6878(2) 0.36105(7) 0.0234(5) Uani 1 1 d . . .
C46 C 0.30258(9) 0.6033(2) 0.37457(6) 0.0233(6) Uani 1 1 d . . .
C47 C 0.30937(9) 0.5320(2) 0.35354(6) 0.0237(6) Uani 1 1 d . . .
C48 C 0.29488(10) 0.5386(2) 0.31704(7) 0.0248(6) Uani 1 1 d . . .
C49 C 0.27278(10) 0.4427(2) 0.30988(6) 0.0228(5) Uani 1 1 d . . .
C50 C 0.23086(10) 0.4285(2) 0.29005(6) 0.0229(5) Uani 1 1 d . . .
C51 C 0.19908(10) 0.3451(2) 0.29373(6) 0.0236(5) Uani 1 1 d . . .
C52 C 0.15013(10) 0.3928(2) 0.29010(6) 0.0228(5) Uani 1 1 d . . .
C53 C 0.11205(10) 0.3621(2) 0.30508(6) 0.0225(5) Uani 1 1 d . . .
C54 C 0.12104(10) 0.2819(2) 0.32563(6) 0.0249(6) Uani 1 1 d . . .
C55 C 0.08693(11) 0.2580(2) 0.34338(7) 0.0263(6) Uani 1 1 d . . .
C56 C 0.04854(10) 0.3198(2) 0.34554(7) 0.0255(6) Uani 1 1 d . . .
C57 C 0.03886(10) 0.3154(2) 0.37772(7) 0.0264(6) Uani 1 1 d . . .
C58 C 0.02538(9) 0.3960(2) 0.39199(7) 0.0229(5) Uani 1 1 d . . .
C59 C 0.00871(9) 0.4704(2) 0.37105(6) 0.0222(5) Uani 1 1 d . . .
C60 C -0.00042(9) 0.5656(2) 0.38286(6) 0.0208(5) Uani 1 1 d . . .
C61 C 0.03854(9) 0.58742(18) 0.41237(6) 0.0181(5) Uani 1 1 d . . .
C62 C 0.06095(9) 0.67396(18) 0.41558(6) 0.0171(5) Uani 1 1 d . . .
C63 C 0.04494(9) 0.74952(19) 0.38992(6) 0.0189(5) Uani 1 1 d . . .
C64 C 0.08948(9) 0.79740(18) 0.38277(6) 0.0196(5) Uani 1 1 d . . .
C65 C 0.13126(10) 0.80669(17) 0.40474(6) 0.0188(5) Uani 1 1 d . . .
C66 C 0.17531(10) 0.81477(18) 0.39479(6) 0.0203(5) Uani 1 1 d . . .
C67 C 0.17762(10) 0.82131(18) 0.36238(7) 0.0219(5) Uani 1 1 d . . .
C68 C 0.22797(10) 0.8142(2) 0.35462(7) 0.0244(6) Uani 1 1 d . . .
C69 C 0.22648(10) 0.7629(2) 0.32309(7) 0.0250(6) Uani 1 1 d . . .
C70 C 0.26199(10) 0.6938(2) 0.32696(7) 0.0238(6) Uani 1 1 d . . .
C71 C 0.25823(10) 0.6156(2) 0.30745(6) 0.0228(5) Uani 1 1 d . . .
C72 C 0.21473(10) 0.6003(2) 0.28605(6) 0.0234(6) Uani 1 1 d . . .
C73 C 0.20065(10) 0.5059(2) 0.27170(6) 0.0239(6) Uani 1 1 d . . .
C74 C 0.15106(10) 0.4797(2) 0.27849(6) 0.0221(5) Uani 1 1 d . . .
C75 C 0.11520(10) 0.5455(2) 0.28226(6) 0.0223(5) Uani 1 1 d . . .
C76 C 0.07583(9) 0.5186(2) 0.29649(6) 0.0219(5) Uani 1 1 d . . .
C77 C 0.07317(9) 0.4234(2) 0.30650(6) 0.0222(5) Uani 1 1 d . . .
C78 C 0.04115(10) 0.4002(2) 0.32772(6) 0.0247(6) Uani 1 1 d . . .
C79 C 0.01504(9) 0.4708(2) 0.34000(7) 0.0237(6) Uani 1 1 d . . .
C80 C 0.00670(9) 0.5640(2) 0.32452(6) 0.0245(6) Uani 1 1 d . . .
C81 C 0.00577(9) 0.6242(2) 0.35396(6) 0.0218(5) Uani 1 1 d . . .
C82 C 0.02596(9) 0.7063(2) 0.35730(6) 0.0206(5) Uani 1 1 d . . .
C83 C 0.04588(10) 0.7535(2) 0.33055(6) 0.0234(6) Uani 1 1 d . . .
C84 C 0.09095(10) 0.79867(19) 0.35006(6) 0.0213(5) Uani 1 1 d . . .
C85 C 0.13493(10) 0.81208(18) 0.33969(6) 0.0221(5) Uani 1 1 d . . .
C86 C 0.13558(10) 0.7897(2) 0.30462(7) 0.0252(6) Uani 1 1 d . . .
C87 C 0.18445(10) 0.7487(2) 0.30151(6) 0.0237(6) Uani 1 1 d . . .
C88 C 0.17804(10) 0.6655(2) 0.28449(6) 0.0244(6) Uani 1 1 d . . .
C89 C 0.12737(10) 0.6391(2) 0.28157(6) 0.0234(6) Uani 1 1 d . . .
C90 C 0.10260(10) 0.7063(2) 0.29489(6) 0.0245(6) Uani 1 1 d . . .
C91 C 0.06259(9) 0.6822(2) 0.30837(6) 0.0226(5) Uani 1 1 d . . .
C92 C 0.04844(9) 0.5905(2) 0.30813(6) 0.0225(5) Uani 1 1 d . . .
C93 C 0.34781(12) 0.2690(2) 0.41793(7) 0.0336(7) Uani 1 1 d . . .
C94 C 0.24849(14) 0.1269(2) 0.43831(7) 0.0355(7) Uani 1 1 d . . .
C95 C 0.13428(15) 0.1507(2) 0.46821(8) 0.0387(8) Uani 1 1 d . . .
C96 C 0.18785(10) 0.63464(19) 0.51211(6) 0.0208(5) Uani 1 1 d . . .
C97 C 0.33403(11) 0.3106(2) 0.32578(7) 0.0306(7) Uani 1 1 d . . .
C98 C 0.07715(14) 0.0967(2) 0.36395(9) 0.0386(8) Uani 1 1 d . . .
C99 C 0.13095(10) 0.84534(18) 0.46221(7) 0.0218(5) Uani 1 1 d . . .
C100 C 0.33918(10) 0.5562(2) 0.30170(7) 0.0299(6) Uani 1 1 d . . .
C101 C 0.20054(11) 0.2673(2) 0.26883(7) 0.0303(6) Uani 1 1 d . . .
C102 C -0.05071(10) 0.5736(2) 0.39224(7) 0.0260(6) Uani 1 1 d . . .
C103 C 0.00779(10) 0.8183(2) 0.40015(7) 0.0240(6) Uani 1 1 d . . .
C104 C 0.25174(12) 0.9102(2) 0.35600(8) 0.0331(7) Uani 1 1 d . . .
C105 C 0.20061(11) 0.5088(2) 0.23503(7) 0.0290(6) Uani 1 1 d . . .
C106 C -0.04000(11) 0.5627(3) 0.29855(7) 0.0354(7) Uani 1 1 d . . .
C107 C 0.00840(11) 0.8242(2) 0.31256(7) 0.0317(7) Uani 1 1 d . . .
C108 C 0.12402(12) 0.8749(2) 0.28229(7) 0.0324(7) Uani 1 1 d . . .
C109 C 0.08950(15) -0.2502(4) 0.62112(14) 0.0695(15) Uani 1 1 d . . .
C110 C 0.06818(16) -0.1649(5) 0.62338(15) 0.0746(16) Uani 1 1 d . . .
H110 H 0.0574 -0.1499 0.6425 0.089 Uiso 1 1 calc R U .
C111 C 0.06206(19) -0.1013(5) 0.59897(15) 0.0778(16) Uani 1 1 d . . .
H111 H 0.0472 -0.0439 0.6016 0.093 Uiso 1 1 calc R U .
C112 C 0.0774(2) -0.1200(4) 0.57059(14) 0.0766(15) Uani 1 1 d . . .
C113 C 0.09908(18) -0.2050(4) 0.56806(14) 0.0701(14) Uani 1 1 d . . .
H113 H 0.1103 -0.2199 0.5490 0.084 Uiso 1 1 calc R U .
C114 C 0.10466(17) -0.2679(4) 0.59270(15) 0.0697(14) Uani 1 1 d . . .
H114 H 0.1194 -0.3255 0.5901 0.084 Uiso 1 1 calc R U .
C115 C 0.0752(6) -0.3029(10) 0.6690(3) 0.067(4) Uani 0.35 1 d . . P
C015 C 0.0961(2) -0.3179(5) 0.64821(18) 0.0551(17) Uani 0.65 1 d . . P
C116 C 0.0715(4) -0.0512(6) 0.54342(19) 0.122(3) Uani 1 1 d . . .
H11D H 0.1018 -0.0469 0.5354 0.183 Uiso 1 1 calc R U .
H11E H 0.0635 0.0093 0.5511 0.183 Uiso 1 1 calc R U .
H11F H 0.0456 -0.0715 0.5261 0.183 Uiso 1 1 calc R U .
C117 C 0.49596(17) 0.0974(3) 0.49987(11) 0.0552(10) Uiso 1 1 d . . .
C118 C 0.46050(16) 0.0418(3) 0.48212(11) 0.0548(10) Uiso 1 1 d . . .
C119 C 0.46396(17) -0.0524(3) 0.48194(11) 0.0558(10) Uiso 1 1 d . . .
C120 C 0.4934(2) 0.2024(4) 0.49956(15) 0.0801(15) Uiso 1 1 d . . .
C121 C 0.4832(2) 0.3791(4) 0.75894(15) 0.0796(15) Uiso 1 1 d . . .
C122 C 0.5000 0.2118(6) 0.7500 0.082(2) Uiso 1 2 d S . P
C123 C 0.4787(4) 0.2679(7) 0.7609(3) 0.062(2) Uiso 0.5 1 d . . P
C124 C 0.4516(5) 0.4316(10) 0.7725(3) 0.089(4) Uiso 0.5 1 d . . P
C125 C 0.5432(5) 0.3323(11) 0.7257(4) 0.096(4) Uiso 0.5 1 d . . P
C126 C 0.5668(7) 0.1691(15) 0.7212(5) 0.138(6) Uiso 0.5 1 d . . P
C127 C 0.5395(5) 0.2441(10) 0.7307(3) 0.082(3) Uiso 0.5 1 d . . P
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'
F F 0.0171 0.0103 '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'
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
F27A F25 C101 61.5(5) . .
F27A F25 F26A 111.5(7) . .
C101 F25 F26A 55.6(4) . .
F25A F26 C101 63.0(4) . .
F25A F26 F27A 111.3(6) . .
C101 F26 F27A 54.0(4) . .
F26A F27 F25A 133.6(7) . .
F26A F27 C101 71.8(5) . .
F25A F27 C101 63.3(4) . .
F26 F25A F27 116.1(6) . .
F26 F25A C101 63.4(4) . .
F27 F25A C101 58.6(4) . .
F27 F26A C101 63.2(5) . .
F27 F26A F25 110.7(6) . .
C101 F26A F25 54.5(3) . .
F25 F27A C101 75.2(7) . .
F25 F27A F26 135.6(8) . .
C101 F27A F26 62.8(5) . .
F39A F39 C105 76(2) . .
F39 F39A C105 78(2) . .
C6 C1 C2 118.6(3) . .
C6 C1 C10 118.2(2) . .
C2 C1 C10 120.2(3) . .
C13 C2 C1 120.5(3) . .
C13 C2 C3 118.0(2) . .
C1 C2 C3 119.0(3) . .
C16 C3 C4 117.6(2) . .
C16 C3 C2 118.3(3) . .
C4 C3 C2 120.3(2) . .
C5 C4 C3 116.4(3) . .
C5 C4 C19 118.3(2) . .
C3 C4 C19 121.2(2) . .
C4 C5 C6 123.3(3) . .
C4 C5 C22 121.6(3) . .
C6 C5 C22 108.7(2) . .
C1 C6 C5 121.8(2) . .
C1 C6 C7 124.6(3) . .
C5 C6 C7 108.9(3) . .
C23 C7 C8 107.9(2) . .
C23 C7 C6 100.7(2) . .
C8 C7 C6 107.5(2) . .
C23 C7 C93 110.7(3) . .
C8 C7 C93 116.1(2) . .
C6 C7 C93 112.6(2) . .
C9 C8 C26 117.8(3) . .
C9 C8 C7 117.2(2) . .
C26 C8 C7 122.2(3) . .
C8 C9 C29 121.7(3) . .
C8 C9 C10 125.3(3) . .
C29 C9 C10 108.9(3) . .
C1 C10 C11 111.7(2) . .
C1 C10 C9 107.0(2) . .
C11 C10 C9 100.8(2) . .
C1 C10 C94 114.3(2) . .
C11 C10 C94 110.3(3) . .
C9 C10 C94 112.0(2) . .
C30 C11 C12 123.7(3) . .
C30 C11 C10 110.1(3) . .
C12 C11 C10 123.0(3) . .
C11 C12 C13 108.0(3) . .
C11 C12 C95 115.7(2) . .
C13 C12 C95 110.3(2) . .
C11 C12 C33 108.9(2) . .
C13 C12 C33 100.7(2) . .
C95 C12 C33 112.0(3) . .
C14 C13 C2 120.3(3) . .
C14 C13 C12 107.3(3) . .
C2 C13 C12 126.1(2) . .
C15 C14 C13 120.0(3) . .
C15 C14 C34 119.4(2) . .
C13 C14 C34 111.3(2) . .
C14 C15 C16 120.3(2) . .
C14 C15 C37 120.7(3) . .
C16 C15 C37 109.4(2) . .
C3 C16 C15 120.9(3) . .
C3 C16 C17 124.6(2) . .
C15 C16 C17 108.9(2) . .
C18 C17 C16 112.6(2) . .
C18 C17 C96 110.4(2) . .
C16 C17 C96 108.0(2) . .
C18 C17 C38 109.2(2) . .
C16 C17 C38 100.2(2) . .
C96 C17 C38 116.09(19) . .
C41 C18 C19 121.0(2) . .
C41 C18 C17 116.4(2) . .
C19 C18 C17 120.9(2) . .
C18 C19 C20 118.1(2) . .
C18 C19 C4 119.5(2) . .
C20 C19 C4 119.8(2) . .
C43 C20 C19 119.9(2) . .
C43 C20 C21 117.4(2) . .
C19 C20 C21 119.9(3) . .
C22 C21 C46 116.7(2) . .
C22 C21 C20 118.2(2) . .
C46 C21 C20 121.2(3) . .
C21 C22 C23 122.5(3) . .
C21 C22 C5 121.9(2) . .
C23 C22 C5 109.2(3) . .
C24 C23 C22 119.8(3) . .
C24 C23 C7 123.3(3) . .
C22 C23 C7 111.5(2) . .
C23 C24 C47 119.2(3) . .
C23 C24 C25 122.7(3) . .
C47 C24 C25 112.9(2) . .
C24 C25 C26 106.6(2) . .
C24 C25 C49 99.3(2) . .
C26 C25 C49 112.5(2) . .
C24 C25 C97 115.3(2) . .
C26 C25 C97 110.1(2) . .
C49 C25 C97 112.6(2) . .
C27 C26 C8 120.0(3) . .
C27 C26 C25 120.0(2) . .
C8 C26 C25 119.5(3) . .
C26 C27 C28 121.3(3) . .
C26 C27 C51 121.8(3) . .
C28 C27 C51 116.5(2) . .
C29 C28 C27 116.6(3) . .
C29 C28 C54 116.6(3) . .
C27 C28 C54 122.2(3) . .
C28 C29 C9 121.6(3) . .
C28 C29 C30 124.1(3) . .
C9 C29 C30 108.4(3) . .
C11 C30 C29 110.9(3) . .
C11 C30 C31 126.3(3) . .
C29 C30 C31 120.1(3) . .
C30 C31 C55 109.3(2) . .
C30 C31 C32 107.9(2) . .
C55 C31 C32 101.5(2) . .
C30 C31 C98 111.0(3) . .
C55 C31 C98 111.6(3) . .
C32 C31 C98 114.9(2) . .
C33 C32 C57 119.0(3) . .
C33 C32 C31 123.1(3) . .
C57 C32 C31 109.2(3) . .
C32 C33 C34 118.8(3) . .
C32 C33 C12 123.9(3) . .
C34 C33 C12 109.3(3) . .
C35 C34 C33 123.6(3) . .
C35 C34 C14 120.8(2) . .
C33 C34 C14 106.5(3) . .
C34 C35 C58 116.5(2) . .
C34 C35 C36 119.2(2) . .
C58 C35 C36 117.2(2) . .
C37 C36 C61 116.5(2) . .
C37 C36 C35 117.8(2) . .
C61 C36 C35 122.3(2) . .
C36 C37 C38 123.0(2) . .
C36 C37 C15 121.2(2) . .
C38 C37 C15 108.4(2) . .
C39 C38 C37 120.2(2) . .
C39 C38 C17 125.4(2) . .
C37 C38 C17 109.2(2) . .
C38 C39 C62 119.1(2) . .
C38 C39 C40 116.0(2) . .
C62 C39 C40 123.3(2) . .
C65 C40 C39 109.9(2) . .
C65 C40 C99 110.3(2) . .
C39 C40 C99 111.5(2) . .
C65 C40 C41 99.87(19) . .
C39 C40 C41 109.5(2) . .
C99 C40 C41 115.2(2) . .
C18 C41 C42 120.6(2) . .
C18 C41 C40 125.0(2) . .
C42 C41 C40 109.5(2) . .
C41 C42 C43 121.5(3) . .
C41 C42 C66 108.8(2) . .
C43 C42 C66 120.8(2) . .
C42 C43 C44 116.4(3) . .
C42 C43 C20 118.9(2) . .
C44 C43 C20 119.8(2) . .
C45 C44 C43 121.1(3) . .
C45 C44 C68 110.0(2) . .
C43 C44 C68 123.6(2) . .
C44 C45 C46 121.7(3) . .
C44 C45 C70 109.6(3) . .
C46 C45 C70 120.4(3) . .
C47 C46 C45 117.9(3) . .
C47 C46 C21 119.4(3) . .
C45 C46 C21 118.2(2) . .
C24 C47 C46 121.6(3) . .
C24 C47 C48 110.6(2) . .
C46 C47 C48 123.9(3) . .
C71 C48 C49 112.5(2) . .
C71 C48 C47 110.6(2) . .
C49 C48 C47 99.4(2) . .
C71 C48 C100 109.3(2) . .
C49 C48 C100 113.5(2) . .
C47 C48 C100 111.2(2) . .
C50 C49 C48 123.1(3) . .
C50 C49 C25 122.7(3) . .
C48 C49 C25 111.1(2) . .
C49 C50 C73 123.4(3) . .
C49 C50 C51 121.6(3) . .
C73 C50 C51 110.6(2) . .
C27 C51 C52 108.5(2) . .
C27 C51 C50 113.2(2) . .
C52 C51 C50 99.7(2) . .
C27 C51 C101 107.3(2) . .
C52 C51 C101 113.8(2) . .
C50 C51 C101 114.3(2) . .
C74 C52 C53 121.6(3) . .
C74 C52 C51 112.2(2) . .
C53 C52 C51 124.1(3) . .
C77 C53 C52 118.6(3) . .
C77 C53 C54 121.5(2) . .
C52 C53 C54 117.5(2) . .
C55 C54 C53 118.2(3) . .
C55 C54 C28 119.2(3) . .
C53 C54 C28 116.8(2) . .
C54 C55 C56 120.0(3) . .
C54 C55 C31 125.5(3) . .
C56 C55 C31 109.1(2) . .
C78 C56 C55 122.1(3) . .
C78 C56 C57 121.2(3) . .
C55 C56 C57 108.6(3) . .
C58 C57 C32 122.8(3) . .
C58 C57 C56 119.3(3) . .
C32 C57 C56 109.0(3) . .
C57 C58 C59 116.5(2) . .
C57 C58 C35 118.9(3) . .
C59 C58 C35 119.0(2) . .
C79 C59 C58 121.4(3) . .
C79 C59 C60 112.3(3) . .
C58 C59 C60 122.9(2) . .
C59 C60 C81 100.8(2) . .
C59 C60 C61 108.6(2) . .
C81 C60 C61 111.6(2) . .
C59 C60 C102 112.2(2) . .
C81 C60 C102 114.6(2) . .
C61 C60 C102 108.7(2) . .
C62 C61 C36 120.8(2) . .
C62 C61 C60 120.2(2) . .
C36 C61 C60 118.3(2) . .
C61 C62 C39 120.2(2) . .
C61 C62 C63 120.0(2) . .
C39 C62 C63 119.0(2) . .
C64 C63 C82 99.5(2) . .
C64 C63 C62 108.9(2) . .
C82 C63 C62 110.7(2) . .
C64 C63 C103 112.9(2) . .
C82 C63 C103 112.2(2) . .
C62 C63 C103 111.9(2) . .
C65 C64 C84 119.5(2) . .
C65 C64 C63 123.2(2) . .
C84 C64 C63 113.0(2) . .
C64 C65 C66 120.3(2) . .
C64 C65 C40 123.2(2) . .
C66 C65 C40 111.2(2) . .
C65 C66 C67 121.4(3) . .
C65 C66 C42 108.1(2) . .
C67 C66 C42 123.1(2) . .
C66 C67 C85 118.5(2) . .
C66 C67 C68 115.7(2) . .
C85 C67 C68 124.1(2) . .
C67 C68 C69 110.8(2) . .
C67 C68 C44 111.3(2) . .
C69 C68 C44 99.9(2) . .
C67 C68 C104 110.4(2) . .
C69 C68 C104 114.3(2) . .
C44 C68 C104 109.8(2) . .
C87 C69 C70 118.6(3) . .
C87 C69 C68 122.4(2) . .
C70 C69 C68 110.3(2) . .
C71 C70 C69 122.6(3) . .
C71 C70 C45 120.7(3) . .
C69 C70 C45 107.8(2) . .
C72 C71 C70 118.1(3) . .
C72 C71 C48 121.6(3) . .
C70 C71 C48 117.8(2) . .
C88 C72 C71 118.3(3) . .
C88 C72 C73 117.2(3) . .
C71 C72 C73 122.2(3) . .
C72 C73 C50 112.3(2) . .
C72 C73 C74 109.0(2) . .
C50 C73 C74 99.3(2) . .
C72 C73 C105 109.1(2) . .
C50 C73 C105 115.0(2) . .
C74 C73 C105 111.8(2) . .
C52 C74 C75 121.2(2) . .
C52 C74 C73 112.5(2) . .
C75 C74 C73 123.5(3) . .
C89 C75 C76 119.4(2) . .
C89 C75 C74 117.7(2) . .
C76 C75 C74 119.8(3) . .
C75 C76 C92 117.6(3) . .
C75 C76 C77 118.5(2) . .
C92 C76 C77 121.8(2) . .
C53 C77 C78 117.7(3) . .
C53 C77 C76 119.9(2) . .
C78 C77 C76 118.8(2) . .
C56 C78 C79 116.1(2) . .
C56 C78 C77 119.7(3) . .
C79 C78 C77 119.8(3) . .
C59 C79 C78 121.8(3) . .
C59 C79 C80 112.9(2) . .
C78 C79 C80 122.5(2) . .
C79 C80 C92 110.9(2) . .
C79 C80 C81 100.4(2) . .
C92 C80 C81 111.5(2) . .
C79 C80 C106 110.0(3) . .
C92 C80 C106 107.6(2) . .
C81 C80 C106 116.3(2) . .
C82 C81 C80 121.9(2) . .
C82 C81 C60 122.0(2) . .
C80 C81 C60 111.2(2) . .
C81 C82 C63 122.7(2) . .
C81 C82 C83 122.7(2) . .
C63 C82 C83 112.3(2) . .
C82 C83 C84 100.1(2) . .
C82 C83 C91 111.0(2) . .
C84 C83 C91 107.5(2) . .
C82 C83 C107 110.3(2) . .
C84 C83 C107 113.5(3) . .
C91 C83 C107 113.6(2) . .
C64 C84 C85 120.7(3) . .
C64 C84 C83 110.7(2) . .
C85 C84 C83 125.5(2) . .
C67 C85 C84 119.4(2) . .
C67 C85 C86 121.5(2) . .
C84 C85 C86 117.0(3) . .
C85 C86 C87 110.3(2) . .
C85 C86 C90 108.0(2) . .
C87 C86 C90 100.4(2) . .
C85 C86 C108 112.7(2) . .
C87 C86 C108 110.0(2) . .
C90 C86 C108 114.7(2) . .
C69 C87 C88 119.0(3) . .
C69 C87 C86 124.2(3) . .
C88 C87 C86 110.5(3) . .
C72 C88 C87 122.6(3) . .
C72 C88 C89 122.1(3) . .
C87 C88 C89 107.2(2) . .
C90 C89 C75 121.9(3) . .
C90 C89 C88 110.1(3) . .
C75 C89 C88 119.4(2) . .
C89 C90 C91 120.1(3) . .
C89 C90 C86 109.8(2) . .
C91 C90 C86 125.4(2) . .
C92 C91 C90 119.2(3) . .
C92 C91 C83 121.8(2) . .
C90 C91 C83 116.7(3) . .
C91 C92 C76 121.6(2) . .
C91 C92 C80 118.9(2) . .
C76 C92 C80 119.1(3) . .
F1 C93 F3 108.0(3) . .
F1 C93 F2 106.1(3) . .
F3 C93 F2 107.2(3) . .
F1 C93 C7 111.4(3) . .
F3 C93 C7 111.3(2) . .
F2 C93 C7 112.6(2) . .
F6 C94 F5 107.1(3) . .
F6 C94 F4 108.7(3) . .
F5 C94 F4 106.1(2) . .
F6 C94 C10 111.7(2) . .
F5 C94 C10 111.9(3) . .
F4 C94 C10 111.1(3) . .
F9 C95 F8 108.0(3) . .
F9 C95 F7 108.3(3) . .
F8 C95 F7 107.1(3) . .
F9 C95 C12 111.5(3) . .
F8 C95 C12 111.2(3) . .
F7 C95 C12 110.5(3) . .
F10 C96 F11 108.0(2) . .
F10 C96 F12 106.5(2) . .
F11 C96 F12 107.4(2) . .
F10 C96 C17 113.2(2) . .
F11 C96 C17 111.6(2) . .
F12 C96 C17 109.8(2) . .
F15 C97 F14 107.8(3) . .
F15 C97 F13 107.3(3) . .
F14 C97 F13 106.4(3) . .
F15 C97 C25 112.3(2) . .
F14 C97 C25 111.2(2) . .
F13 C97 C25 111.5(3) . .
F18 C98 F16 107.6(3) . .
F18 C98 F17 108.1(3) . .
F16 C98 F17 107.9(3) . .
F18 C98 C31 110.8(3) . .
F16 C98 C31 111.2(3) . .
F17 C98 C31 111.1(3) . .
F21 C99 F20 107.9(2) . .
F21 C99 F19 108.2(2) . .
F20 C99 F19 106.0(2) . .
F21 C99 C40 111.6(2) . .
F20 C99 C40 110.2(2) . .
F19 C99 C40 112.7(2) . .
F24 C100 F22 107.8(2) . .
F24 C100 F23 107.5(3) . .
F22 C100 F23 107.7(3) . .
F24 C100 C48 111.4(2) . .
F22 C100 C48 111.6(3) . .
F23 C100 C48 110.7(2) . .
F27A C101 F27 129.4(4) . .
F27A C101 F25A 111.0(7) . .
F27 C101 F25A 58.1(5) . .
F27A C101 F26 63.1(7) . .
F27 C101 F26 106.8(3) . .
F25A C101 F26 53.6(5) . .
F27A C101 F25 43.3(6) . .
F27 C101 F25 108.7(3) . .
F25A C101 F25 138.7(4) . .
F26 C101 F25 105.2(4) . .
F27A C101 F26A 108.5(7) . .
F27 C101 F26A 45.0(4) . .
F25A C101 F26A 102.4(6) . .
F26 C101 F26A 139.3(4) . .
F25 C101 F26A 69.9(5) . .
F27A C101 C51 114.6(4) . .
F27 C101 C51 115.3(3) . .
F25A C101 C51 110.1(4) . .
F26 C101 C51 109.7(3) . .
F25 C101 C51 110.6(3) . .
F26A C101 C51 109.6(4) . .
F29 C102 F28 107.6(2) . .
F29 C102 F30 107.7(2) . .
F28 C102 F30 107.0(2) . .
F29 C102 C60 112.4(2) . .
F28 C102 C60 110.8(2) . .
F30 C102 C60 111.2(2) . .
F33 C103 F31 107.3(2) . .
F33 C103 F32 107.0(2) . .
F31 C103 F32 107.5(2) . .
F33 C103 C63 111.5(2) . .
F31 C103 C63 112.2(2) . .
F32 C103 C63 111.1(2) . .
F34 C104 F36 107.7(3) . .
F34 C104 F35 107.8(3) . .
F36 C104 F35 107.5(3) . .
F34 C104 C68 112.2(3) . .
F36 C104 C68 110.4(2) . .
F35 C104 C68 111.1(3) . .
F38 C105 F37 103.8(3) . .
F38 C105 F39A 119.5(5) . .
F37 C105 F39A 98.3(5) . .
F38 C105 F39 97.8(5) . .
F37 C105 F39 120.1(5) . .
F39A C105 F39 26.2(6) . .
F38 C105 C73 110.8(2) . .
F37 C105 C73 112.5(2) . .
F39A C105 C73 111.1(6) . .
F39 C105 C73 110.3(6) . .
F41 C106 F42 108.3(3) . .
F41 C106 F40 107.5(3) . .
F42 C106 F40 106.3(3) . .
F41 C106 C80 112.3(3) . .
F42 C106 C80 112.9(3) . .
F40 C106 C80 109.2(2) . .
F44 C107 F45 107.9(3) . .
F44 C107 F43 106.9(3) . .
F45 C107 F43 107.1(2) . .
F44 C107 C83 111.7(2) . .
F45 C107 C83 111.1(3) . .
F43 C107 C83 111.9(3) . .
F47 C108 F46 107.2(3) . .
F47 C108 F48 108.0(3) . .
F46 C108 F48 107.8(3) . .
F47 C108 C86 111.1(3) . .
F46 C108 C86 112.1(2) . .
F48 C108 C86 110.5(3) . .
C114 C109 C110 116.0(6) . .
C114 C109 C015 122.5(6) . .
C110 C109 C015 121.5(6) . .
C111 C110 C109 122.6(5) . .
C110 C111 C112 120.8(5) . .
C111 C112 C113 117.2(6) . .
C111 C112 C116 122.0(6) . .
C113 C112 C116 120.7(6) . .
C114 C113 C112 121.1(5) . .
C113 C114 C109 122.3(5) . .
C115 C015 C109 116.9(10) . .
C118 C117 C119 116.7(4) . 5_656
C118 C117 C120 123.2(5) . .
C119 C117 C120 120.1(4) 5_656 .
C119 C118 C117 122.5(4) . .
C118 C119 C117 120.8(4) . 5_656
C125 C121 C121 147.8(8) 2_656 2_656
C125 C121 C124 65.9(9) 2_656 .
C121 C121 C124 146.3(7) 2_656 .
C125 C121 C123 52.1(8) 2_656 .
C121 C121 C123 95.8(4) 2_656 .
C124 C121 C123 117.7(8) . .
C123 C122 C123 90.9(13) . 2_656
C123 C122 C127 27.3(7) . 2_656
C123 C122 C127 118.2(11) 2_656 2_656
C123 C122 C127 118.2(11) . .
C123 C122 C127 27.3(7) 2_656 .
C127 C122 C127 145.5(13) 2_656 .
C127 C123 C122 108.5(16) 2_656 .
C127 C123 C125 72.6(15) 2_656 2_656
C122 C123 C125 176.7(13) . 2_656
C127 C123 C121 122.7(16) 2_656 .
C122 C123 C121 128.8(10) . .
C125 C123 C121 50.2(8) 2_656 .
C127 C123 C123 153.0(14) 2_656 2_656
C122 C123 C123 44.5(7) . 2_656
C125 C123 C123 134.3(9) 2_656 2_656
C121 C123 C123 84.2(4) . 2_656
C121 C124 C125 53.6(8) . 2_656
C121 C125 C127 111.5(13) 2_656 .
C121 C125 C123 77.7(10) 2_656 2_656
C127 C125 C123 34.0(7) . 2_656
C121 C125 C124 60.5(9) 2_656 2_656
C127 C125 C124 167.8(15) . 2_656
C123 C125 C124 137.6(14) 2_656 2_656
C123 C127 C125 73.4(16) 2_656 .
C123 C127 C126 157(2) 2_656 .
C125 C127 C126 129.4(16) . .
C123 C127 C122 44.2(12) 2_656 .
C125 C127 C122 117.5(13) . .
C126 C127 C122 113.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C93 1.320(4) .
F2 C93 1.332(4) .
F3 C93 1.329(4) .
F4 C94 1.335(4) .
F5 C94 1.330(4) .
F6 C94 1.326(4) .
F7 C95 1.336(4) .
F8 C95 1.335(5) .
F9 C95 1.314(4) .
F10 C96 1.328(3) .
F11 C96 1.334(3) .
F12 C96 1.335(3) .
F13 C97 1.336(4) .
F14 C97 1.326(4) .
F15 C97 1.321(3) .
F16 C98 1.330(4) .
F17 C98 1.330(5) .
F18 C98 1.329(4) .
F19 C99 1.331(3) .
F20 C99 1.330(3) .
F21 C99 1.327(3) .
F22 C100 1.333(4) .
F23 C100 1.337(4) .
F24 C100 1.328(4) .
F25 F27A 0.959(12) .
F25 C101 1.352(5) .
F25 F26A 1.560(9) .
F26 F25A 1.216(10) .
F26 C101 1.351(4) .
F26 F27A 1.354(13) .
F27 F26A 1.020(9) .
F27 F25A 1.280(9) .
F27 C101 1.287(4) .
F25A C101 1.346(7) .
F26A C101 1.370(8) .
F27A C101 1.228(8) .
F28 C102 1.328(4) .
F29 C102 1.326(3) .
F30 C102 1.334(3) .
F31 C103 1.329(3) .
F32 C103 1.331(3) .
F33 C103 1.326(3) .
F34 C104 1.329(4) .
F35 C104 1.336(4) .
F36 C104 1.329(4) .
F37 C105 1.318(4) .
F38 C105 1.315(4) .
F39 F39A 0.605(13) .
F39 C105 1.338(13) .
F39A C105 1.328(12) .
F40 C106 1.341(4) .
F41 C106 1.312(5) .
F42 C106 1.315(4) .
F43 C107 1.334(4) .
F44 C107 1.330(3) .
F45 C107 1.332(4) .
F46 C108 1.325(4) .
F47 C108 1.316(4) .
F48 C108 1.325(4) .
C1 C6 1.354(4) .
C1 C2 1.457(4) .
C1 C10 1.534(4) .
C2 C13 1.407(4) .
C2 C3 1.464(4) .
C3 C16 1.388(3) .
C3 C4 1.453(4) .
C4 C5 1.381(4) .
C4 C19 1.467(4) .
C5 C6 1.434(4) .
C5 C22 1.438(4) .
C6 C7 1.554(4) .
C7 C23 1.508(5) .
C7 C8 1.538(4) .
C7 C93 1.554(4) .
C8 C9 1.366(4) .
C8 C26 1.429(4) .
C9 C29 1.397(4) .
C9 C10 1.545(4) .
C10 C11 1.535(5) .
C10 C94 1.561(4) .
C11 C30 1.336(4) .
C11 C12 1.499(4) .
C12 C13 1.533(4) .
C12 C95 1.541(4) .
C12 C33 1.545(5) .
C13 C14 1.402(4) .
C14 C15 1.376(4) .
C14 C34 1.443(4) .
C15 C16 1.395(4) .
C15 C37 1.440(4) .
C16 C17 1.516(4) .
C17 C18 1.513(3) .
C17 C96 1.547(3) .
C17 C38 1.561(4) .
C18 C41 1.387(4) .
C18 C19 1.424(3) .
C19 C20 1.448(4) .
C20 C43 1.435(4) .
C20 C21 1.448(4) .
C21 C22 1.396(4) .
C21 C46 1.432(4) .
C22 C23 1.400(4) .
C23 C24 1.377(4) .
C24 C47 1.386(4) .
C24 C25 1.527(4) .
C25 C26 1.536(4) .
C25 C49 1.536(4) .
C25 C97 1.569(4) .
C26 C27 1.394(4) .
C27 C28 1.415(4) .
C27 C51 1.526(4) .
C28 C29 1.394(4) .
C28 C54 1.495(4) .
C29 C30 1.452(4) .
C30 C31 1.492(5) .
C31 C55 1.527(4) .
C31 C32 1.531(4) .
C31 C98 1.537(4) .
C32 C33 1.362(4) .
C32 C57 1.422(4) .
C33 C34 1.438(4) .
C34 C35 1.406(4) .
C35 C58 1.439(4) .
C35 C36 1.483(4) .
C36 C37 1.399(4) .
C36 C61 1.429(4) .
C37 C38 1.400(4) .
C38 C39 1.373(3) .
C39 C62 1.429(4) .
C39 C40 1.523(4) .
C40 C65 1.515(3) .
C40 C99 1.546(3) .
C40 C41 1.549(3) .
C41 C42 1.397(4) .
C42 C43 1.401(4) .
C42 C66 1.461(4) .
C43 C44 1.433(4) .
C44 C45 1.372(4) .
C44 C68 1.542(4) .
C45 C46 1.419(4) .
C45 C70 1.462(4) .
C46 C47 1.405(4) .
C47 C48 1.532(4) .
C48 C71 1.524(4) .
C48 C49 1.531(4) .
C48 C100 1.540(4) .
C49 C50 1.331(4) .
C50 C73 1.530(4) .
C50 C51 1.533(4) .
C51 C52 1.527(4) .
C51 C101 1.556(4) .
C52 C74 1.357(4) .
C52 C53 1.424(4) .
C53 C77 1.423(4) .
C53 C54 1.450(4) .
C54 C55 1.378(4) .
C55 C56 1.423(4) .
C56 C78 1.386(4) .
C56 C57 1.449(4) .
C57 C58 1.404(4) .
C58 C59 1.422(4) .
C59 C79 1.368(4) .
C59 C60 1.510(4) .
C60 C81 1.533(4) .
C60 C61 1.535(4) .
C60 C102 1.552(3) .
C61 C62 1.401(4) .
C62 C63 1.552(3) .
C63 C64 1.518(4) .
C63 C82 1.524(4) .
C63 C103 1.570(3) .
C64 C65 1.364(4) .
C64 C84 1.401(3) .
C65 C66 1.394(4) .
C66 C67 1.397(4) .
C67 C85 1.398(4) .
C67 C68 1.524(4) .
C68 C69 1.529(4) .
C68 C104 1.543(4) .
C69 C87 1.369(4) .
C69 C70 1.405(4) .
C70 C71 1.398(4) .
C71 C72 1.398(4) .
C72 C88 1.395(4) .
C72 C73 1.522(4) .
C73 C74 1.531(4) .
C73 C105 1.561(4) .
C74 C75 1.423(4) .
C75 C89 1.404(4) .
C75 C76 1.420(4) .
C76 C92 1.443(4) .
C76 C77 1.452(4) .
C77 C78 1.436(4) .
C78 C79 1.420(4) .
C79 C80 1.503(4) .
C80 C92 1.530(4) .
C80 C81 1.533(4) .
C80 C106 1.549(4) .
C81 C82 1.316(4) .
C82 C83 1.527(4) .
C83 C84 1.527(4) .
C83 C91 1.535(4) .
C83 C107 1.565(4) .
C84 C85 1.409(4) .
C85 C86 1.532(4) .
C86 C87 1.532(4) .
C86 C90 1.534(4) .
C86 C108 1.555(4) .
C87 C88 1.401(4) .
C88 C89 1.463(4) .
C89 C90 1.384(4) .
C90 C91 1.407(4) .
C91 C92 1.389(4) .
C109 C114 1.383(8) .
C109 C110 1.388(8) .
C109 C015 1.499(9) .
C110 C111 1.376(9) .
C111 C112 1.387(8) .
C112 C113 1.391(8) .
C112 C116 1.513(10) .
C113 C114 1.377(8) .
C115 C015 1.176(17) .
C117 C118 1.390(6) .
C117 C119 1.403(7) 5_656
C117 C120 1.525(8) .
C118 C119 1.370(7) .
C119 C117 1.403(7) 5_656
C121 C125 1.277(15) 2_656
C121 C121 1.328(12) 2_656
C121 C124 1.381(15) .
C121 C123 1.623(12) .
C122 C123 1.161(11) .
C122 C123 1.161(11) 2_656
C122 C127 1.580(14) 2_656
C122 C127 1.580(14) .
C123 C127 0.765(14) 2_656
C123 C125 1.311(18) 2_656
C123 C123 1.65(2) 2_656
C124 C125 1.45(2) 2_656
C125 C121 1.277(15) 2_656
C125 C127 1.306(19) .
C125 C123 1.311(18) 2_656
C125 C124 1.45(2) 2_656
C126 C127 1.44(2) .
C127 C123 0.764(14) 2_656
