#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:32:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180084 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053007.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_7053007
loop_
_publ_author_name
'Ignat'eva, D. V.'
'Goryunkov, A. A.'
'Tamm, N. B.'
'Ioffe, I. N.'
'Sidorov, L. N.'
'Troyanov, S. I.'
_publ_section_title
;
 Isolation and structural characterization of the most highly
 trifluoromethylated C70 fullerenes: C70(CF3)18 and C70(CF3)20
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              299
_journal_paper_doi               10.1039/c2nj40959c
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C93 H7 F60'
_chemical_formula_weight         2263.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.168(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5240(10)
_cell_length_b                   21.6890(10)
_cell_length_c                   23.545(2)
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     7322.2(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.513
_diffrn_measured_fraction_theta_max 0.472
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20659
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         33.53
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4420
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00099(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1507
_refine_ls_number_reflns         6584
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+21.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                4147
_reflns_number_total             6584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40959c.txt
_cod_data_source_block           706ap1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7053007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
F1 F 0.6261(9) 0.9208(5) 0.4836(5) 0.187(6) Uani 1 1 d U
F2 F 0.4968(8) 0.9415(5) 0.4963(5) 0.187(5) Uani 1 1 d U
F3 F 0.5696(8) 0.8797(4) 0.5476(4) 0.161(4) Uani 1 1 d U
F4 F 0.4999(7) 0.9896(3) 0.3800(5) 0.138(3) Uani 1 1 d .
F5 F 0.5489(7) 0.9937(3) 0.3010(4) 0.141(4) Uani 1 1 d .
F6 F 0.6391(7) 0.9701(3) 0.3768(5) 0.154(4) Uani 1 1 d U
F7 F 0.2432(10) 0.8360(6) 0.5282(5) 0.202(6) Uani 1 1 d U
F8 F 0.3475(10) 0.8963(5) 0.5323(5) 0.182(6) Uani 1 1 d .
F9 F 0.3666(9) 0.8175(5) 0.5797(5) 0.186(4) Uani 1 1 d U
F10 F 0.7637(7) 0.7405(4) 0.5215(5) 0.147(4) Uani 1 1 d U
F11 F 0.6991(5) 0.6713(4) 0.5639(3) 0.109(3) Uani 1 1 d .
F12 F 0.6672(7) 0.7658(4) 0.5743(4) 0.146(3) Uani 1 1 d U
F13 F 0.7825(18) 0.8599(9) 0.2559(18) 0.161(11) Uani 0.68(4) 1 d PU
F13A F 0.657(2) 0.9473(18) 0.241(2) 0.104(15) Uani 0.32(4) 1 d PU
F14 F 0.7284(16) 0.9311(9) 0.2997(9) 0.115(8) Uani 0.68(4) 1 d P
F14A F 0.738(3) 0.8698(15) 0.2077(18) 0.092(14) Uani 0.32(4) 1 d PU
F15 F 0.6749(15) 0.9161(13) 0.2087(10) 0.131(10) Uani 0.68(4) 1 d PU
F15A F 0.772(4) 0.895(3) 0.2939(16) 0.109(16) Uani 0.32(4) 1 d PU
F16 F 0.3832(6) 0.9809(3) 0.2251(4) 0.124(3) Uani 1 1 d .
F17 F 0.2539(6) 0.9586(3) 0.2511(3) 0.101(2) Uani 1 1 d .
F18 F 0.2793(7) 0.9330(3) 0.1682(4) 0.123(3) Uani 1 1 d .
F19 F 0.0288(7) 0.8005(6) 0.3743(6) 0.202(6) Uani 1 1 d .
F20 F 0.1047(7) 0.8696(5) 0.4127(6) 0.183(6) Uani 1 1 d .
F21 F 0.0894(8) 0.7891(6) 0.4564(6) 0.194(5) Uani 1 1 d U
F22 F 0.4651(9) 0.6049(5) 0.5861(4) 0.177(4) Uani 1 1 d U
F23 F 0.4073(7) 0.6878(6) 0.6054(4) 0.165(5) Uani 1 1 d .
F24 F 0.5501(9) 0.6796(7) 0.6049(4) 0.187(5) Uani 1 1 d .
F25 F 0.8168(8) 0.5893(6) 0.3978(6) 0.161(6) Uani 0.75 1 d PU
F25A F 0.811(2) 0.6724(16) 0.4799(15) 0.106(10) Uiso 0.25 1 d P
F26 F 0.8561(6) 0.6758(6) 0.4213(5) 0.163(4) Uani 1 1 d U
F27 F 0.7836(6) 0.6164(5) 0.4708(5) 0.151(4) Uani 1 1 d U
F28 F 0.7803(13) 0.7638(9) 0.1811(9) 0.145(8) Uani 0.500(8) 1 d P
F28A F 0.8726(14) 0.7307(13) 0.3271(12) 0.174(9) Uani 0.500(8) 1 d PU
F29 F 0.8132(12) 0.6760(10) 0.2213(9) 0.108(6) Uani 0.500(8) 1 d PU
F29A F 0.8447(16) 0.6695(14) 0.2749(16) 0.183(10) Uani 0.500(8) 1 d PU
F30 F 0.8365(11) 0.7589(9) 0.2563(12) 0.207(8) Uani 1 1 d U
F31 F 0.5443(8) 0.8689(5) 0.1114(5) 0.181(5) Uani 1 1 d .
F32 F 0.4549(10) 0.9260(5) 0.1371(5) 0.192(5) Uani 1 1 d U
F33 F 0.4055(8) 0.8545(5) 0.0869(5) 0.182(4) Uani 1 1 d U
F34 F 0.0948(6) 0.8928(4) 0.2937(4) 0.136(3) Uani 1 1 d .
F35 F 0.0386(6) 0.8140(4) 0.2450(4) 0.128(3) Uani 1 1 d .
F36 F 0.1257(6) 0.8763(3) 0.2108(4) 0.109(3) Uani 1 1 d .
F37 F 0.0889(5) 0.5619(4) 0.3876(4) 0.120(3) Uani 1 1 d .
F38 F 0.0227(6) 0.6107(4) 0.3163(4) 0.133(3) Uani 1 1 d .
F39 F 0.0320(6) 0.6501(4) 0.3998(5) 0.149(4) Uani 1 1 d .
F40 F 0.2772(7) 0.5919(5) 0.5564(4) 0.152(4) Uani 1 1 d .
F41 F 0.1906(6) 0.6699(4) 0.5310(4) 0.131(3) Uani 1 1 d .
F42 F 0.1543(7) 0.5837(4) 0.4920(4) 0.137(3) Uani 1 1 d .
F43 F 0.3668(6) 0.5082(3) 0.5144(3) 0.120(3) Uani 1 1 d .
F44 F 0.3713(6) 0.4744(3) 0.4316(3) 0.104(2) Uani 1 1 d .
F45 F 0.2404(7) 0.4959(3) 0.4536(4) 0.117(3) Uani 1 1 d .
F46 F 0.668(3) 0.4986(16) 0.2741(13) 0.123(11) Uani 0.375(6) 1 d PU
F46A F 0.6082(14) 0.4789(8) 0.2593(9) 0.085(6) Uani 0.500(8) 1 d P
F46B F 0.818(3) 0.5749(18) 0.3177(19) 0.036(11) Uiso 0.125(2) 1 d P
F47 F 0.792(2) 0.5673(15) 0.270(2) 0.159(11) Uani 0.375(6) 1 d PU
F47A F 0.5469(10) 0.4652(5) 0.3341(6) 0.096(5) Uani 0.500(8) 1 d PU
F48 F 0.761(3) 0.538(2) 0.3501(18) 0.179(14) Uani 0.375(6) 1 d PU
F48A F 0.7003(14) 0.4973(6) 0.3443(7) 0.109(5) Uani 0.625(10) 1 d P
F49 F 0.6378(7) 0.7401(4) 0.0985(4) 0.129(3) Uani 1 1 d .
F50 F 0.4912(8) 0.7378(5) 0.0676(4) 0.150(4) Uani 1 1 d .
F51 F 0.5671(7) 0.6547(4) 0.0899(4) 0.138(3) Uani 1 1 d U
F52 F 0.0168(5) 0.6905(4) 0.2282(4) 0.112(3) Uani 1 1 d .
F53 F 0.0665(5) 0.5989(4) 0.2167(3) 0.106(2) Uani 1 1 d .
F54 F 0.0921(5) 0.6718(3) 0.1611(3) 0.101(2) Uani 1 1 d .
F55 F 0.6126(9) 0.5379(4) 0.1601(4) 0.124(3) Uani 1 1 d .
F56 F 0.4744(18) 0.5299(11) 0.1392(12) 0.200(10) Uani 0.500(8) 1 d PU
F56A F 0.7059(9) 0.6165(6) 0.1509(6) 0.089(5) Uani 0.500(8) 1 d P
F57 F 0.5186(18) 0.4830(8) 0.2060(10) 0.147(8) Uani 0.500(8) 1 d PU
F57A F 0.7315(10) 0.5488(6) 0.2237(7) 0.107(5) Uani 0.625(10) 1 d P
F58 F 0.1962(6) 0.5731(4) 0.1506(3) 0.126(3) Uani 1 1 d .
F59 F 0.3209(6) 0.5284(4) 0.1510(3) 0.124(3) Uani 1 1 d .
F60 F 0.2876(6) 0.6047(3) 0.0967(3) 0.107(3) Uani 1 1 d .
C1 C 0.5119(9) 0.8441(5) 0.4548(5) 0.069(3) Uani 1 1 d .
C2 C 0.5863(8) 0.8186(6) 0.4224(6) 0.069(3) Uani 1 1 d .
C3 C 0.5977(9) 0.8478(5) 0.3711(6) 0.073(3) Uani 1 1 d .
C4 C 0.5296(9) 0.8931(5) 0.3374(6) 0.071(3) Uani 1 1 d .
C5 C 0.4337(10) 0.8799(5) 0.3530(6) 0.066(3) Uani 1 1 d .
C6 C 0.4297(10) 0.8628(5) 0.4094(6) 0.070(3) Uani 1 1 d .
C7 C 0.3467(11) 0.8389(5) 0.4259(5) 0.072(3) Uani 1 1 d .
C8 C 0.3631(10) 0.8039(6) 0.4815(5) 0.077(4) Uani 1 1 d .
C9 C 0.4679(10) 0.7925(6) 0.4872(5) 0.077(4) Uani 1 1 d .
C10 C 0.5095(10) 0.7391(6) 0.5002(5) 0.071(3) Uani 1 1 d .
C11 C 0.6033(9) 0.7211(6) 0.4843(5) 0.075(3) Uani 1 1 d .
C12 C 0.6278(9) 0.7611(6) 0.4364(5) 0.071(3) Uani 1 1 d .
C13 C 0.6790(8) 0.7337(6) 0.3991(7) 0.076(4) Uani 1 1 d .
C14 C 0.6918(8) 0.7615(6) 0.3468(6) 0.076(4) Uani 1 1 d .
C15 C 0.6522(9) 0.8204(6) 0.3346(7) 0.080(4) Uani 1 1 d .
C16 C 0.6286(9) 0.8437(6) 0.2730(6) 0.079(4) Uani 1 1 d .
C17 C 0.5346(11) 0.8737(5) 0.2761(6) 0.069(4) Uani 1 1 d .
C18 C 0.4606(11) 0.8667(5) 0.2354(6) 0.074(4) Uani 1 1 d .
C19 C 0.3594(8) 0.8750(5) 0.2470(5) 0.065(3) Uani 1 1 d .
C20 C 0.3563(11) 0.8705(5) 0.3108(5) 0.066(3) Uani 1 1 d .
C21 C 0.2734(9) 0.8450(5) 0.3267(6) 0.069(3) Uani 1 1 d .
C22 C 0.2685(9) 0.8302(6) 0.3829(6) 0.074(4) Uani 1 1 d .
C23 C 0.1918(8) 0.7829(6) 0.3888(6) 0.073(4) Uani 1 1 d .
C24 C 0.2345(9) 0.7331(7) 0.4277(6) 0.073(4) Uani 1 1 d .
C25 C 0.3167(9) 0.7414(7) 0.4724(5) 0.073(3) Uani 1 1 d .
C26 C 0.3527(11) 0.6871(7) 0.4886(5) 0.081(4) Uani 1 1 d .
C27 C 0.4548(10) 0.6816(6) 0.5132(5) 0.079(4) Uani 1 1 d .
C28 C 0.4939(10) 0.6349(5) 0.4752(5) 0.069(3) Uani 1 1 d .
C29 C 0.5787(9) 0.6561(5) 0.4602(6) 0.068(3) Uani 1 1 d .
C30 C 0.6124(9) 0.6319(6) 0.4137(6) 0.073(3) Uani 1 1 d .
C31 C 0.6943(8) 0.6641(5) 0.3918(6) 0.075(4) Uani 1 1 d .
C32 C 0.6888(8) 0.6591(6) 0.3268(6) 0.073(3) Uani 1 1 d .
C33 C 0.7097(9) 0.7162(6) 0.3027(8) 0.089(4) Uani 1 1 d .
C34 C 0.6672(11) 0.7303(6) 0.2445(7) 0.087(4) Uani 1 1 d .
C35 C 0.6147(11) 0.7892(6) 0.2310(7) 0.081(4) Uani 1 1 d .
C36 C 0.5414(11) 0.7843(7) 0.1896(6) 0.083(4) Uani 1 1 d .
C37 C 0.4608(9) 0.8285(5) 0.1822(6) 0.075(4) Uani 1 1 d .
C38 C 0.3730(8) 0.7913(5) 0.1829(5) 0.067(3) Uani 1 1 d .
C39 C 0.3164(8) 0.8169(5) 0.2168(5) 0.060(3) Uani 1 1 d .
C40 C 0.2463(8) 0.7821(5) 0.2377(5) 0.067(3) Uani 1 1 d .
C41 C 0.1987(8) 0.8091(5) 0.2850(5) 0.068(3) Uani 1 1 d .
C42 C 0.1715(7) 0.7587(7) 0.3265(5) 0.070(3) Uani 1 1 d .
C43 C 0.1629(7) 0.6997(6) 0.3136(5) 0.067(3) Uani 1 1 d .
C44 C 0.1720(8) 0.6485(5) 0.3603(5) 0.066(3) Uani 1 1 d .
C45 C 0.2207(8) 0.6726(7) 0.4172(5) 0.068(3) Uani 1 1 d .
C46 C 0.2860(9) 0.6356(6) 0.4616(5) 0.076(4) Uani 1 1 d .
C47 C 0.3365(9) 0.5809(5) 0.4361(5) 0.072(3) Uani 1 1 d .
C48 C 0.4416(9) 0.5927(5) 0.4412(5) 0.063(3) Uani 1 1 d .
C49 C 0.4710(10) 0.5730(4) 0.3916(5) 0.063(3) Uani 1 1 d .
C50 C 0.5581(9) 0.5897(5) 0.3768(5) 0.062(3) Uani 1 1 d .
C51 C 0.5730(10) 0.5766(6) 0.3177(6) 0.081(4) Uani 1 1 d .
C52 C 0.6456(8) 0.6120(6) 0.2927(6) 0.074(4) Uani 1 1 d .
C53 C 0.6051(9) 0.6243(6) 0.2308(6) 0.079(4) Uani 1 1 d .
C54 C 0.6116(10) 0.6862(6) 0.2111(6) 0.076(4) Uani 1 1 d .
C55 C 0.5387(10) 0.7160(6) 0.1665(6) 0.077(4) Uani 1 1 d .
C56 C 0.4471(9) 0.6894(6) 0.1671(5) 0.066(3) Uani 1 1 d .
C57 C 0.3675(9) 0.7277(5) 0.1717(4) 0.063(3) Uani 1 1 d .
C58 C 0.2995(8) 0.6922(5) 0.1921(4) 0.059(3) Uani 1 1 d .
C59 C 0.2376(7) 0.7179(5) 0.2252(5) 0.059(3) Uani 1 1 d .
C60 C 0.1805(7) 0.6750(5) 0.2557(5) 0.059(3) Uani 1 1 d .
C61 C 0.2434(8) 0.6200(5) 0.2778(5) 0.062(3) Uani 1 1 d .
C62 C 0.2391(8) 0.6059(5) 0.3365(5) 0.060(3) Uani 1 1 d .
C63 C 0.3108(10) 0.5781(5) 0.3711(5) 0.061(3) Uani 1 1 d .
C64 C 0.3916(9) 0.5641(4) 0.3468(5) 0.056(3) Uani 1 1 d .
C65 C 0.3979(9) 0.5727(4) 0.2896(5) 0.055(3) Uani 1 1 d .
C66 C 0.4910(9) 0.5735(4) 0.2741(5) 0.060(3) Uani 1 1 d .
C67 C 0.5075(10) 0.5984(5) 0.2203(5) 0.070(3) Uani 1 1 d .
C68 C 0.4336(9) 0.6328(5) 0.1892(5) 0.061(3) Uani 1 1 d .
C69 C 0.3320(8) 0.6253(5) 0.1957(5) 0.057(3) Uani 1 1 d .
C70 C 0.3206(9) 0.6004(5) 0.2538(5) 0.056(3) Uani 1 1 d .
C71 C 0.5537(14) 0.8954(7) 0.4954(8) 0.107(5) Uani 1 1 d U
C72 C 0.5558(13) 0.9621(7) 0.3486(9) 0.099(5) Uani 1 1 d .
C73 C 0.3339(15) 0.8404(11) 0.5294(7) 0.123(6) Uani 1 1 d .
C74 C 0.6841(13) 0.7245(8) 0.5384(7) 0.100(5) Uani 1 1 d .
C75 C 0.7014(15) 0.8911(9) 0.2567(13) 0.107(5) Uani 1 1 d .
C76 C 0.3187(11) 0.9364(6) 0.2222(7) 0.084(4) Uani 1 1 d .
C77 C 0.1077(13) 0.8129(11) 0.4097(8) 0.117(6) Uani 1 1 d U
C78 C 0.4677(16) 0.6661(8) 0.5788(7) 0.110(5) Uani 1 1 d .
C79 C 0.7906(14) 0.6394(7) 0.4225(9) 0.112(6) Uani 1 1 d .
C80 C 0.788(3) 0.7278(19) 0.2272(15) 0.097(12) Uani 0.500(8) 1 d PU
C80A C 0.826(3) 0.7263(16) 0.2832(15) 0.097(14) Uani 0.500(8) 1 d P
C81 C 0.4664(16) 0.8663(8) 0.1287(8) 0.117(6) Uani 1 1 d U
C82 C 0.1151(12) 0.8478(8) 0.2588(8) 0.100(5) Uani 1 1 d .
C83 C 0.0766(11) 0.6184(8) 0.3666(7) 0.090(4) Uani 1 1 d .
C84 C 0.2250(13) 0.6189(9) 0.5105(7) 0.108(5) Uani 1 1 d .
C85 C 0.3257(12) 0.5145(6) 0.4595(7) 0.083(4) Uani 1 1 d .
C86 C 0.726(3) 0.5501(18) 0.2954(19) 0.110(11) Uani 0.500(8) 1 d P
C86A C 0.613(3) 0.5009(11) 0.3146(16) 0.091(10) Uani 0.500(8) 1 d P
C87 C 0.5576(13) 0.7130(8) 0.1042(8) 0.105(5) Uani 1 1 d .
C88 C 0.0884(10) 0.6588(8) 0.2151(6) 0.083(4) Uani 1 1 d .
C89 C 0.539(3) 0.5324(16) 0.1858(17) 0.112(11) Uani 0.500(8) 1 d P
C89A C 0.6697(19) 0.5819(13) 0.1873(11) 0.063(7) Uani 0.500(8) 1 d P
C90 C 0.2854(11) 0.5832(6) 0.1477(6) 0.074(3) Uani 1 1 d .
C91 C 0.4845(12) 0.5302(6) -0.0142(7) 0.117(5) Uani 1 1 d .
H91A H 0.5165 0.5635 0.0101 0.140 Uiso 1 1 calc R
H91B H 0.5079 0.5316 -0.0514 0.140 Uiso 1 1 calc R
C92 C 0.3834(12) 0.5455(9) -0.0256(8) 0.131(6) Uani 1 1 d .
H92A H 0.3585 0.5441 0.0111 0.158 Uiso 1 1 calc R
H92B H 0.3504 0.5137 -0.0513 0.158 Uiso 1 1 calc R
C93 C 0.3621(11) 0.6095(9) -0.0534(8) 0.151(7) Uani 1 1 d .
H93A H 0.3751 0.6416 -0.0238 0.227 Uiso 1 1 calc R
H93B H 0.2963 0.6115 -0.0709 0.227 Uiso 1 1 calc R
H93C H 0.4015 0.6162 -0.0830 0.227 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'
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_3
F15A F13 F14A 118(5) .
F15A F13 C75 57(3) .
F14A F13 C75 66(3) .
F15 F13A C75 59(3) .
F15 F13A F14 105(4) .
C75 F13A F14 51.8(19) .
F15A F14 C75 61(3) .
F15A F14 F13A 112(4) .
C75 F14 F13A 55(2) .
F13 F14A F15 112(4) .
F13 F14A C75 61(2) .
F15 F14A C75 54(2) .
F13A F15 C75 74(3) .
F13A F15 F14A 136(4) .
C75 F15 F14A 66(2) .
F14 F15A F13 137(6) .
F14 F15A C75 72(5) .
F13 F15A C75 68(3) .
C79 F25 F48 133.8(15) .
F27 F25A C79 52.8(15) .
F27 F25A F26 93(2) .
C79 F25A F26 46.4(13) .
C79 F26 F25A 62.4(15) .
C79 F27 F25A 73.1(18) .
C80A F28A F30 31(3) .
C80 F29 F29A 93(3) .
C80 F29 C80A 48(2) .
F29A F29 C80A 45.4(17) .
F29 F29A C80A 89(3) .
F29 F29A C80 41.5(16) .
C80A F29A C80 48(2) .
C80A F30 C80 79(3) .
C80A F30 F28A 37(3) .
C80 F30 F28A 115(3) .
F46A F46 C86A 71(4) .
F46A F46 C86 153(3) .
C86A F46 C86 96(3) .
F46A F46 F48A 116(4) .
C86A F46 F48A 52.7(19) .
C86 F46 F48A 67(2) .
F46 F46A C86A 67(3) .
F46 F46A F57 142(3) .
C86A F46A F57 127(2) .
F47 F46B F48 108(4) .
F47 F46B C86 57(3) .
F48 F46B C86 55(2) .
F46B F47 C86 75(4) .
F46B F47 F57A 156(4) .
C86 F47 F57A 81(3) .
F48A F48 C86 83(4) .
F48A F48 F46B 142(4) .
C86 F48 F46B 63(3) .
F48A F48 F25 143(3) .
C86 F48 F25 126(4) .
F46B F48 F25 75(3) .
F48 F48A C86A 127(2) .
F48 F48A F46 100(3) .
C86A F48A F46 52.2(17) .
F48 F48A C86 51(2) .
C86A F48A C86 84(2) .
F46 F48A C86 50.7(18) .
C89 F55 C89A 109.0(17) .
C89 F57 F46A 97(2) .
C89A F57A F47 130(2) .
C89A F57A C86 119.1(16) .
F47 F57A C86 47.1(17) .
C2 C1 C6 106.6(10) .
C2 C1 C71 109.6(12) .
C6 C1 C71 115.6(10) .
C2 C1 C9 111.4(10) .
C6 C1 C9 101.5(10) .
C71 C1 C9 111.9(12) .
C3 C2 C12 120.1(12) .
C3 C2 C1 117.3(12) .
C12 C2 C1 121.3(13) .
C15 C3 C2 119.8(12) .
C15 C3 C4 109.8(13) .
C2 C3 C4 125.9(13) .
C17 C4 C5 111.2(10) .
C17 C4 C3 101.1(10) .
C5 C4 C3 107.2(10) .
C17 C4 C72 112.3(12) .
C5 C4 C72 110.4(12) .
C3 C4 C72 114.2(11) .
C6 C5 C20 119.4(13) .
C6 C5 C4 117.5(12) .
C20 C5 C4 121.4(13) .
C5 C6 C7 121.7(12) .
C5 C6 C1 126.3(13) .
C7 C6 C1 108.4(12) .
C22 C7 C6 118.4(12) .
C22 C7 C8 123.8(14) .
C6 C7 C8 113.5(13) .
C73 C8 C7 111.5(12) .
C73 C8 C25 114.0(14) .
C7 C8 C25 108.9(11) .
C73 C8 C9 114.8(13) .
C7 C8 C9 100.1(11) .
C25 C8 C9 106.4(10) .
C10 C9 C8 125.2(12) .
C10 C9 C1 122.6(12) .
C8 C9 C1 108.9(11) .
C9 C10 C11 124.4(12) .
C9 C10 C27 121.7(12) .
C11 C10 C27 110.7(11) .
C12 C11 C10 111.2(11) .
C12 C11 C29 108.6(10) .
C10 C11 C29 99.3(10) .
C12 C11 C74 109.9(11) .
C10 C11 C74 111.6(11) .
C29 C11 C74 115.9(11) .
C13 C12 C2 119.4(12) .
C13 C12 C11 116.5(12) .
C2 C12 C11 122.9(13) .
C12 C13 C14 122.3(12) .
C12 C13 C31 126.6(13) .
C14 C13 C31 106.3(13) .
C13 C14 C15 117.3(13) .
C13 C14 C33 113.0(13) .
C15 C14 C33 124.6(14) .
C3 C15 C14 121.0(13) .
C3 C15 C16 112.4(12) .
C14 C15 C16 121.2(13) .
C15 C16 C17 99.4(11) .
C15 C16 C35 110.1(11) .
C17 C16 C35 109.5(11) .
C15 C16 C75 113.2(15) .
C17 C16 C75 112.2(12) .
C35 C16 C75 111.8(14) .
C18 C17 C4 124.2(13) .
C18 C17 C16 122.9(12) .
C4 C17 C16 110.0(12) .
C17 C18 C37 123.7(13) .
C17 C18 C19 122.7(12) .
C37 C18 C19 109.9(12) .
C20 C19 C39 109.5(9) .
C20 C19 C76 111.3(10) .
C39 C19 C76 115.7(10) .
C20 C19 C18 110.4(11) .
C39 C19 C18 98.7(9) .
C76 C19 C18 110.7(10) .
C5 C20 C21 119.2(12) .
C5 C20 C19 123.4(13) .
C21 C20 C19 116.4(12) .
C22 C21 C20 121.2(12) .
C22 C21 C41 110.7(13) .
C20 C21 C41 124.3(12) .
C21 C22 C7 120.0(13) .
C21 C22 C23 113.1(13) .
C7 C22 C23 122.5(13) .
C24 C23 C77 112.8(12) .
C24 C23 C22 107.6(10) .
C77 C23 C22 111.8(13) .
C24 C23 C42 109.8(10) .
C77 C23 C42 114.1(11) .
C22 C23 C42 99.9(10) .
C45 C24 C25 109.4(12) .
C45 C24 C23 124.0(14) .
C25 C24 C23 124.3(13) .
C26 C25 C24 109.6(13) .
C26 C25 C8 127.7(13) .
C24 C25 C8 120.2(14) .
C25 C26 C27 120.0(13) .
C25 C26 C46 109.5(13) .
C27 C26 C46 127.9(13) .
C26 C27 C28 105.2(11) .
C26 C27 C10 111.6(11) .
C28 C27 C10 99.7(10) .
C26 C27 C78 110.7(13) .
C28 C27 C78 116.2(12) .
C10 C27 C78 112.9(12) .
C48 C28 C29 119.9(12) .
C48 C28 C27 124.5(12) .
C29 C28 C27 110.6(12) .
C30 C29 C28 120.6(11) .
C30 C29 C11 123.6(12) .
C28 C29 C11 111.6(12) .
C29 C30 C50 120.3(12) .
C29 C30 C31 119.0(12) .
C50 C30 C31 118.3(13) .
C32 C31 C30 112.6(11) .
C32 C31 C13 101.2(11) .
C30 C31 C13 106.0(11) .
C32 C31 C79 109.8(12) .
C30 C31 C79 111.9(12) .
C13 C31 C79 114.7(11) .
C52 C32 C33 121.4(13) .
C52 C32 C31 125.4(12) .
C33 C32 C31 111.1(13) .
C32 C33 C34 118.6(12) .
C32 C33 C14 103.1(14) .
C34 C33 C14 115.4(12) .
C32 C33 C80A 118.1(14) .
C34 C33 C80A 90.4(16) .
C14 C33 C80A 111.6(14) .
C54 C34 C33 120.5(12) .
C54 C34 C35 103.5(14) .
C33 C34 C35 120.6(13) .
C54 C34 C80 109.5(14) .
C33 C34 C80 85.8(16) .
C35 C34 C80 116.3(17) .
C36 C35 C34 114.1(14) .
C36 C35 C16 122.8(14) .
C34 C35 C16 120.8(15) .
C35 C36 C37 123.6(13) .
C35 C36 C55 107.6(14) .
C37 C36 C55 125.7(13) .
C18 C37 C36 111.2(12) .
C18 C37 C38 99.8(11) .
C36 C37 C38 107.5(10) .
C18 C37 C81 113.7(11) .
C36 C37 C81 107.3(13) .
C38 C37 C81 117.0(13) .
C39 C38 C57 119.5(11) .
C39 C38 C37 112.4(11) .
C57 C38 C37 123.1(11) .
C38 C39 C40 121.6(10) .
C38 C39 C19 111.7(11) .
C40 C39 C19 122.7(11) .
C39 C40 C59 119.6(10) .
C39 C40 C41 119.1(10) .
C59 C40 C41 119.5(11) .
C40 C41 C82 109.9(11) .
C40 C41 C21 107.6(10) .
C82 C41 C21 114.3(11) .
C40 C41 C42 112.4(10) .
C82 C41 C42 112.0(11) .
C21 C41 C42 100.2(10) .
C43 C42 C23 123.1(12) .
C43 C42 C41 124.1(12) .
C23 C42 C41 109.3(11) .
C42 C43 C60 121.7(12) .
C42 C43 C44 122.5(11) .
C60 C43 C44 112.0(10) .
C45 C44 C62 107.6(10) .
C45 C44 C43 110.9(10) .
C62 C44 C43 99.3(9) .
C45 C44 C83 111.1(10) .
C62 C44 C83 114.4(10) .
C43 C44 C83 112.9(10) .
C24 C45 C44 122.6(13) .
C24 C45 C46 109.3(11) .
C44 C45 C46 125.5(11) .
C45 C46 C26 100.4(10) .
C45 C46 C47 114.5(10) .
C26 C46 C47 113.8(11) .
C45 C46 C84 104.9(11) .
C26 C46 C84 104.5(11) .
C47 C46 C84 116.9(11) .
C63 C47 C48 99.7(9) .
C63 C47 C85 107.4(10) .
C48 C47 C85 106.4(11) .
C63 C47 C46 111.2(10) .
C48 C47 C46 111.4(9) .
C85 C47 C46 118.9(10) .
C28 C48 C49 119.3(12) .
C28 C48 C47 127.8(12) .
C49 C48 C47 108.7(11) .
C48 C49 C50 122.8(12) .
C48 C49 C64 110.0(12) .
C50 C49 C64 119.6(12) .
C49 C50 C30 116.6(12) .
C49 C50 C51 117.3(12) .
C30 C50 C51 123.8(13) .
C66 C51 C50 116.9(11) .
C66 C51 C52 107.3(11) .
C50 C51 C52 119.4(12) .
C66 C51 C86A 99.6(17) .
C50 C51 C86A 108.8(14) .
C52 C51 C86A 102.0(14) .
C32 C52 C51 115.7(12) .
C32 C52 C53 120.0(12) .
C51 C52 C53 106.3(11) .
C32 C52 C86 107.7(19) .
C51 C52 C86 95.5(17) .
C53 C52 C86 108.7(17) .
C54 C53 C52 116.4(12) .
C54 C53 C67 114.0(11) .
C52 C53 C67 107.7(11) .
C54 C53 C89A 103.6(13) .
C52 C53 C89A 108.0(13) .
C67 C53 C89A 106.6(13) .
C34 C54 C53 121.2(14) .
C34 C54 C55 112.0(12) .
C53 C54 C55 123.4(13) .
C56 C55 C54 111.5(11) .
C56 C55 C87 107.2(12) .
C54 C55 C87 115.6(13) .
C56 C55 C36 110.0(11) .
C54 C55 C36 100.7(11) .
C87 C55 C36 111.7(11) .
C68 C56 C57 109.1(11) .
C68 C56 C55 123.4(12) .
C57 C56 C55 121.2(11) .
C58 C57 C38 120.0(11) .
C58 C57 C56 109.1(10) .
C38 C57 C56 123.9(11) .
C59 C58 C57 121.6(10) .
C59 C58 C69 124.8(10) .
C57 C58 C69 108.4(10) .
C58 C59 C40 117.5(10) .
C58 C59 C60 118.2(10) .
C40 C59 C60 123.0(11) .
C59 C60 C43 113.2(9) .
C59 C60 C61 107.3(9) .
C43 C60 C61 98.3(9) .
C59 C60 C88 109.4(10) .
C43 C60 C88 112.3(10) .
C61 C60 C88 116.0(10) .
C70 C61 C62 119.2(11) .
C70 C61 C60 124.7(10) .
C62 C61 C60 112.2(11) .
C63 C62 C61 121.8(11) .
C63 C62 C44 121.9(11) .
C61 C62 C44 111.0(11) .
C62 C63 C64 117.4(11) .
C62 C63 C47 129.0(12) .
C64 C63 C47 109.2(11) .
C65 C64 C63 123.6(12) .
C65 C64 C49 121.7(12) .
C63 C64 C49 107.0(11) .
C64 C65 C70 117.9(11) .
C64 C65 C66 117.1(12) .
C70 C65 C66 121.5(11) .
C67 C66 C51 112.1(11) .
C67 C66 C65 121.2(12) .
C51 C66 C65 121.1(11) .
C68 C67 C66 116.0(11) .
C68 C67 C53 120.2(11) .
C66 C67 C53 106.3(11) .
C68 C67 C89 115.3(15) .
C66 C67 C89 101.4(18) .
C53 C67 C89 94.0(16) .
C56 C68 C67 122.2(12) .
C56 C68 C69 109.8(11) .
C67 C68 C69 124.1(10) .
C70 C69 C68 112.3(10) .
C70 C69 C90 111.1(9) .
C68 C69 C90 108.3(10) .
C70 C69 C58 108.3(9) .
C68 C69 C58 100.9(9) .
C90 C69 C58 115.6(10) .
C61 C70 C65 119.7(10) .
C61 C70 C69 118.0(11) .
C65 C70 C69 120.0(11) .
F1 C71 F3 107.8(15) .
F1 C71 F2 102.9(15) .
F3 C71 F2 102.2(16) .
F1 C71 C1 116.3(16) .
F3 C71 C1 113.9(15) .
F2 C71 C1 112.3(13) .
F6 C72 F5 108.0(15) .
F6 C72 F4 105.0(15) .
F5 C72 F4 105.9(13) .
F6 C72 C4 113.4(13) .
F5 C72 C4 112.1(14) .
F4 C72 C4 111.9(14) .
F8 C73 F9 107.0(18) .
F8 C73 F7 103.0(18) .
F9 C73 F7 102.2(16) .
F8 C73 C8 120.1(17) .
F9 C73 C8 112.3(17) .
F7 C73 C8 110.5(17) .
F12 C74 F11 110.5(14) .
F12 C74 F10 106.5(16) .
F11 C74 F10 106.3(13) .
F12 C74 C11 111.5(13) .
F11 C74 C11 112.0(14) .
F10 C74 C11 109.8(13) .
F15A C75 F15 135(2) .
F15A C75 F14 47(3) .
F15 C75 F14 114(2) .
F15A C75 F13 55(3) .
F15 C75 F13 110(3) .
F14 C75 F13 100(3) .
F15A C75 F13A 115(4) .
F15 C75 F13A 47.4(19) .
F14 C75 F13A 73(2) .
F13 C75 F13A 142(2) .
F15A C75 F14A 103(3) .
F15 C75 F14A 61(2) .
F14 C75 F14A 136.1(19) .
F13 C75 F14A 52.6(19) .
F13A C75 F14A 106(3) .
F15A C75 C16 113(3) .
F15 C75 C16 112(2) .
F14 C75 C16 111(2) .
F13 C75 C16 107.3(16) .
F13A C75 C16 109.5(18) .
F14A C75 C16 109.8(19) .
F18 C76 F17 106.3(12) .
F18 C76 F16 106.5(12) .
F17 C76 F16 104.9(12) .
F18 C76 C19 113.8(12) .
F17 C76 C19 112.3(12) .
F16 C76 C19 112.5(12) .
F20 C77 F21 109.7(16) .
F20 C77 F19 101.7(17) .
F21 C77 F19 100.4(18) .
F20 C77 C23 118.6(18) .
F21 C77 C23 112.9(16) .
F19 C77 C23 111.4(14) .
F23 C78 F24 110.3(15) .
F23 C78 F22 105.8(16) .
F24 C78 F22 101.9(17) .
F23 C78 C27 115.6(16) .
F24 C78 C27 112.2(15) .
F22 C78 C27 109.9(13) .
F26 C79 F27 116.4(16) .
F26 C79 F25 104(2) .
F27 C79 F25 98.1(13) .
F26 C79 F25A 71.2(16) .
F27 C79 F25A 54.1(16) .
F25 C79 F25A 138.8(18) .
F26 C79 C31 114.0(12) .
F27 C79 C31 110.9(17) .
F25 C79 C31 112.3(14) .
F25A C79 C31 106.5(18) .
F30 C80 F29 117(4) .
F30 C80 F28 96(4) .
F29 C80 F28 116(3) .
F30 C80 C80A 46(2) .
F29 C80 C80A 90(3) .
F28 C80 C80A 142(4) .
F30 C80 F29A 82(3) .
F29 C80 F29A 45(2) .
F28 C80 F29A 153(3) .
C80A C80 F29A 45(2) .
F30 C80 C34 112(3) .
F29 C80 C34 112(3) .
F28 C80 C34 102(3) .
C80A C80 C34 92(3) .
F29A C80 C34 104(2) .
F30 C80A F28A 113(5) .
F30 C80A F29A 122(4) .
F28A C80A F29A 96(3) .
F30 C80A C80 55(2) .
F28A C80A C80 166(5) .
F29A C80A C80 86(3) .
F30 C80A F29 86(3) .
F28A C80A F29 138(3) .
F29A C80A F29 45.1(18) .
C80 C80A F29 41.5(19) .
F30 C80A C33 120(3) .
F28A C80A C33 103(3) .
F29A C80A C33 99(3) .
C80 C80A C33 90(3) .
F29 C80A C33 99(2) .
F33 C81 F31 108.4(18) .
F33 C81 F32 103.2(18) .
F31 C81 F32 98.3(14) .
F33 C81 C37 115.0(15) .
F31 C81 C37 117.5(17) .
F32 C81 C37 112.3(15) .
F36 C82 F35 104.8(14) .
F36 C82 F34 104.5(14) .
F35 C82 F34 107.1(13) .
F36 C82 C41 114.3(13) .
F35 C82 C41 112.2(13) .
F34 C82 C41 113.1(13) .
F39 C83 F37 108.5(14) .
F39 C83 F38 109.1(13) .
F37 C83 F38 104.1(14) .
F39 C83 C44 111.9(13) .
F37 C83 C44 110.8(12) .
F38 C83 C44 112.1(12) .
F42 C84 F41 106.7(14) .
F42 C84 F40 109.1(15) .
F41 C84 F40 105.3(14) .
F42 C84 C46 112.9(14) .
F41 C84 C46 110.8(13) .
F40 C84 C46 111.6(13) .
F45 C85 F44 106.7(12) .
F45 C85 F43 110.1(11) .
F44 C85 F43 103.2(12) .
F45 C85 C47 113.6(13) .
F44 C85 C47 110.1(11) .
F43 C85 C47 112.4(12) .
F47 C86 F48 108(5) .
F47 C86 F46 120(4) .
F48 C86 F46 107(4) .
F47 C86 F46B 49(3) .
F48 C86 F46B 62(3) .
F46 C86 F46B 149(3) .
F47 C86 F48A 141(3) .
F48 C86 F48A 46(2) .
F46 C86 F48A 62(2) .
F46B C86 F48A 107(3) .
F47 C86 F57A 51(3) .
F48 C86 F57A 152(3) .
F46 C86 F57A 76(3) .
F46B C86 F57A 100(3) .
F48A C86 F57A 135(3) .
F47 C86 C52 108(3) .
F48 C86 C52 109(3) .
F46 C86 C52 104(3) .
F46B C86 C52 107(3) .
F48A C86 C52 109(2) .
F57A C86 C52 96.6(19) .
F46 C86A F48A 75(2) .
F46 C86A F47A 138(3) .
F48A C86A F47A 116(3) .
F46 C86A F46A 42(2) .
F48A C86A F46A 111(2) .
F47A C86A F46A 101(3) .
F46 C86A C51 108(2) .
F48A C86A C51 109(2) .
F47A C86A C51 105.5(19) .
F46A C86A C51 114(2) .
F50 C87 F51 108.8(16) .
F50 C87 F49 108.6(15) .
F51 C87 F49 105.5(14) .
F50 C87 C55 112.9(14) .
F51 C87 C55 109.0(13) .
F49 C87 C55 111.8(14) .
F54 C88 F52 105.6(12) .
F54 C88 F53 106.3(12) .
F52 C88 F53 107.3(12) .
F54 C88 C60 112.6(11) .
F52 C88 C60 111.8(11) .
F53 C88 C60 112.8(12) .
F57 C89 F55 122(3) .
F57 C89 F56 96(3) .
F55 C89 F56 98(3) .
F57 C89 C67 116(3) .
F55 C89 C67 116(2) .
F56 C89 C67 102(2) .
F56A C89A F57A 115(2) .
F56A C89A F55 112(2) .
F57A C89A F55 103(2) .
F56A C89A C53 112.8(19) .
F57A C89A C53 105.9(16) .
F55 C89A C53 107.6(16) .
F60 C90 F59 108.5(12) .
F60 C90 F58 106.0(12) .
F59 C90 F58 103.2(11) .
F60 C90 C69 113.5(11) .
F59 C90 C69 112.4(11) .
F58 C90 C69 112.5(11) .
C92 C91 C91 119.5(19) 3_665
C91 C92 C93 113.8(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C71 1.257(19) .
F2 C71 1.300(15) .
F3 C71 1.260(17) .
F4 C72 1.324(17) .
F5 C72 1.304(17) .
F6 C72 1.295(15) .
F7 C73 1.316(19) .
F8 C73 1.23(2) .
F9 C73 1.301(17) .
F10 C74 1.327(17) .
F11 C74 1.303(15) .
F12 C74 1.281(15) .
F13 F15A 1.20(5) .
F13 F14A 1.23(3) .
F13 C75 1.36(3) .
F13A F15 1.08(4) .
F13A C75 1.40(4) .
F13A F14 1.64(4) .
F14 F15A 1.03(6) .
F14 C75 1.34(3) .
F14A F15 1.36(4) .
F14A C75 1.42(4) .
F15 C75 1.26(3) .
F15A C75 1.24(5) .
F16 C76 1.340(14) .
F17 C76 1.336(15) .
F18 C76 1.310(14) .
F19 C77 1.331(18) .
F20 C77 1.234(19) .
F21 C77 1.280(19) .
F22 C78 1.340(16) .
F23 C78 1.248(19) .
F24 C78 1.289(18) .
F25 C79 1.318(19) .
F25 F48 1.69(5) .
F25A F27 1.28(3) .
F25A C79 1.52(4) .
F25A F26 1.62(3) .
F26 C79 1.239(16) .
F27 C79 1.262(17) .
F28 C80 1.33(4) .
F28A C80A 1.15(4) .
F28A F30 1.77(3) .
F29 C80 1.20(4) .
F29 F29A 1.28(3) .
F29 C80A 1.81(4) .
F29A C80A 1.29(3) .
F29A C80 1.80(5) .
F30 C80A 0.98(3) .
F30 C80 1.13(3) .
F31 C81 1.26(2) .
F32 C81 1.324(17) .
F33 C81 1.242(16) .
F34 C82 1.340(16) .
F35 C82 1.328(16) .
F36 C82 1.320(16) .
F37 C83 1.322(15) .
F38 C83 1.322(15) .
F39 C83 1.291(15) .
F40 C84 1.351(17) .
F41 C84 1.335(17) .
F42 C84 1.297(17) .
F43 C85 1.341(14) .
F44 C85 1.329(14) .
F45 C85 1.289(14) .
F46 F46A 0.98(4) .
F46 C86A 1.35(4) .
F46 C86 1.44(5) .
F46 F48A 1.65(3) .
F46A C86A 1.38(4) .
F46A F57 1.66(3) .
F46B F47 1.13(5) .
F46B F48 1.45(6) .
F46B C86 1.46(6) .
F47 C86 1.26(4) .
F47 F57A 1.35(4) .
F47A C86A 1.36(3) .
F48 F48A 1.24(4) .
F48 C86 1.33(4) .
F48A C86A 1.36(4) .
F48A C86 1.71(4) .
F49 C87 1.331(15) .
F50 C87 1.303(17) .
F51 C87 1.322(16) .
F52 C88 1.323(14) .
F53 C88 1.340(15) .
F54 C88 1.312(13) .
F55 C89 1.31(4) .
F55 C89A 1.36(2) .
F56 C89 1.33(3) .
F56A C89A 1.31(3) .
F57 C89 1.23(4) .
F57A C89A 1.34(3) .
F57A C86 1.71(5) .
F58 C90 1.326(14) .
F59 C90 1.294(13) .
F60 C90 1.292(13) .
C1 C2 1.522(15) .
C1 C6 1.525(15) .
C1 C71 1.530(18) .
C1 C9 1.549(16) .
C2 C3 1.398(16) .
C2 C12 1.401(16) .
C3 C15 1.392(16) .
C3 C4 1.524(16) .
C4 C17 1.516(16) .
C4 C5 1.523(16) .
C4 C72 1.558(17) .
C5 C6 1.389(16) .
C5 C20 1.392(15) .
C6 C7 1.421(16) .
C7 C22 1.409(16) .
C7 C8 1.500(16) .
C8 C73 1.49(2) .
C8 C25 1.514(17) .
C8 C9 1.527(17) .
C9 C10 1.319(15) .
C10 C11 1.520(16) .
C10 C27 1.536(16) .
C11 C12 1.510(16) .
C11 C29 1.539(15) .
C11 C74 1.590(19) .
C12 C13 1.373(16) .
C13 C14 1.409(16) .
C13 C31 1.540(16) .
C14 C15 1.411(16) .
C14 C33 1.481(18) .
C15 C16 1.524(17) .
C16 C17 1.524(16) .
C16 C35 1.534(17) .
C16 C75 1.566(18) .
C17 C18 1.330(16) .
C18 C37 1.501(16) .
C18 C19 1.547(16) .
C19 C20 1.514(15) .
C19 C39 1.530(14) .
C19 C76 1.534(16) .
C20 C21 1.428(16) .
C21 C22 1.374(16) .
C21 C41 1.552(15) .
C22 C23 1.538(16) .
C23 C24 1.485(16) .
C23 C77 1.532(19) .
C23 C42 1.542(16) .
C24 C45 1.344(15) .
C24 C25 1.471(16) .
C25 C26 1.321(16) .
C26 C27 1.509(17) .
C26 C46 1.547(17) .
C27 C28 1.522(16) .
C27 C78 1.561(18) .
C28 C48 1.364(15) .
C28 C29 1.411(16) .
C29 C30 1.374(16) .
C30 C50 1.413(15) .
C30 C31 1.537(16) .
C31 C32 1.525(16) .
C31 C79 1.562(19) .
C32 C52 1.386(16) .
C32 C33 1.414(17) .
C33 C34 1.444(18) .
C33 C80A 1.83(5) .
C34 C54 1.407(17) .
C34 C35 1.496(17) .
C34 C80 1.86(4) .
C35 C36 1.328(17) .
C36 C37 1.502(17) .
C36 C55 1.576(17) .
C37 C38 1.511(15) .
C37 C81 1.515(19) .
C38 C39 1.354(14) .
C38 C57 1.404(14) .
C39 C40 1.417(15) .
C40 C59 1.425(14) .
C40 C41 1.519(15) .
C41 C82 1.523(17) .
C41 C42 1.556(16) .
C42 C43 1.318(15) .
C43 C60 1.523(15) .
C43 C44 1.553(16) .
C44 C45 1.506(15) .
C44 C62 1.512(15) .
C44 C83 1.561(17) .
C45 C46 1.524(16) .
C46 C47 1.565(16) .
C46 C84 1.602(18) .
C47 C63 1.518(15) .
C47 C48 1.533(15) .
C47 C85 1.558(16) .
C48 C49 1.373(14) .
C49 C50 1.412(15) .
C49 C64 1.447(15) .
C50 C51 1.469(16) .
C51 C66 1.444(15) .
C51 C52 1.498(16) .
C51 C86A 1.74(3) .
C52 C53 1.507(16) .
C52 C86 1.77(3) .
C53 C54 1.430(16) .
C53 C67 1.509(16) .
C53 C89A 1.75(2) .
C54 C55 1.511(17) .
C55 C56 1.452(15) .
C55 C87 1.537(19) .
C56 C68 1.358(14) .
C56 C57 1.442(15) .
C57 C58 1.397(14) .
C58 C59 1.396(14) .
C58 C69 1.524(14) .
C59 C60 1.503(14) .
C60 C61 1.542(15) .
C60 C88 1.554(16) .
C61 C70 1.399(14) .
C61 C62 1.428(15) .
C62 C63 1.356(14) .
C63 C64 1.418(15) .
C64 C65 1.376(14) .
C65 C70 1.425(14) .
C65 C66 1.457(14) .
C66 C67 1.432(15) .
C67 C68 1.412(15) .
C67 C89 1.74(3) .
C68 C69 1.518(15) .
C69 C70 1.505(14) .
C69 C90 1.524(15) .
C80 C80A 1.34(5) .
C91 C92 1.488(19) .
C91 C91 1.51(3) 3_665
C92 C93 1.54(2) .
