#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104933.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_7104933
loop_
_publ_author_name
'Troyanov, Sergey I'
'Tamm, Nadezhda B'
_publ_section_title
;
 Cage connectivities of C88 (33) and C92 (82) fullerenes captured as
 trifluoromethyl derivatives, C88(CF3)18 and C92(CF3)16.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6035
_journal_page_last               6037
_journal_paper_doi               10.1039/b912839e
_journal_year                    2009
_chemical_formula_sum            'C115.6 H12 F54'
_chemical_formula_weight         2426.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   nodef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.967(5)
_cell_angle_beta                 77.090(5)
_cell_angle_gamma                81.570(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6410(10)
_cell_length_b                   15.6720(10)
_cell_length_c                   22.165(2)
_cell_measurement_reflns_used    25000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     4519.4(6)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.764
_diffrn_measurement_device_type  MAR225
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL 14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50753
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.53
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2383
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.415
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1676
_refine_ls_number_reflns         16463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.415
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2502
_reflns_number_gt                9738
_reflns_number_total             16463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912839e.txt
_cod_data_source_block           x3ab315
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C115.60 H12 F54'
_cod_database_code               7104933
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.4973(3) 1.1050(3) 0.1468(2) 0.0848(13) Uani 1 1 d . . .
F2 F 0.4462(2) 0.9895(3) 0.13166(16) 0.0679(11) Uani 1 1 d . . .
F3 F 0.5780(2) 1.0355(3) 0.07204(16) 0.0647(10) Uani 1 1 d . . .
F4 F 0.3037(2) 0.7456(2) 0.29565(14) 0.0506(8) Uani 1 1 d . . .
F5 F 0.3611(2) 0.6224(2) 0.34154(15) 0.0471(8) Uani 1 1 d . . .
F6 F 0.2880(2) 0.7235(2) 0.39565(15) 0.0502(8) Uani 1 1 d . . .
F7 F 0.7428(2) 0.36819(19) 0.45025(15) 0.0495(8) Uani 1 1 d . . .
F8 F 0.5967(2) 0.4330(2) 0.48289(16) 0.0562(9) Uani 1 1 d . . .
F9 F 0.6262(2) 0.3848(2) 0.39562(18) 0.0594(9) Uani 1 1 d . . .
F10 F 0.9677(2) 0.3438(2) 0.29937(18) 0.0582(9) Uani 1 1 d . . .
F11 F 0.8596(3) 0.3652(2) 0.23811(17) 0.0600(9) Uani 1 1 d . . .
F12 F 0.8084(3) 0.3459(2) 0.33662(18) 0.0617(9) Uani 1 1 d . . .
F13 F 1.0346(3) 0.3955(2) 0.16948(17) 0.0644(10) Uani 1 1 d . . .
F14 F 1.0708(3) 0.4843(3) 0.08654(17) 0.0686(10) Uani 1 1 d . . .
F15 F 0.9212(3) 0.4428(3) 0.11347(19) 0.0703(10) Uani 1 1 d . . .
F16 F 0.9682(3) 0.7360(3) -0.00579(15) 0.0625(9) Uani 1 1 d . . .
F17 F 0.9727(3) 0.5992(3) 0.02117(16) 0.0646(10) Uani 1 1 d . . .
F18 F 1.1064(3) 0.6604(3) 0.01226(16) 0.0770(12) Uani 1 1 d . . .
F19 F 0.8916(3) 1.0677(3) 0.02229(17) 0.0756(12) Uani 1 1 d . . .
F20 F 0.7381(2) 1.1142(2) 0.05732(17) 0.0633(10) Uani 1 1 d . . .
F21 F 0.7732(3) 1.0077(3) 0.00347(17) 0.0762(11) Uani 1 1 d . . .
F22 F 0.30491(19) 0.8394(2) 0.46902(15) 0.0544(8) Uani 1 1 d . . .
F23 F 0.3921(2) 0.8279(2) 0.53936(14) 0.0580(9) Uani 1 1 d . . .
F24 F 0.3650(2) 0.9511(2) 0.48362(17) 0.0576(9) Uani 1 1 d . . .
F25 F 0.7353(3) 0.4709(2) 0.54098(15) 0.0583(9) Uani 1 1 d . . .
F26 F 0.6530(3) 0.5699(2) 0.59364(15) 0.0654(10) Uani 1 1 d . . .
F27 F 0.8150(3) 0.5505(3) 0.57576(18) 0.0771(12) Uani 1 1 d . . .
F28 F 1.2077(3) 0.4689(2) 0.20507(18) 0.0664(10) Uani 1 1 d . . .
F29 F 1.2107(2) 0.4927(2) 0.29727(16) 0.0605(9) Uani 1 1 d . . .
F30 F 1.2888(2) 0.5698(3) 0.21804(18) 0.0654(10) Uani 1 1 d . . .
F31 F 1.2656(3) 0.6554(3) 0.0918(2) 0.0794(12) Uani 1 1 d . . .
F32 F 1.3149(2) 0.7227(3) 0.15216(17) 0.0696(11) Uani 1 1 d . . .
F33 F 1.2549(3) 0.7932(3) 0.0765(2) 0.0882(14) Uani 1 1 d . . .
F34 F 1.0597(3) 1.0942(3) 0.08203(18) 0.0673(10) Uani 1 1 d . . .
F35 F 0.9151(3) 1.1602(3) 0.1160(2) 0.0878(14) Uani 1 1 d . . .
F36 F 1.0371(3) 1.1488(3) 0.1640(2) 0.0789(12) Uani 1 1 d . . .
F37 F 0.5173(2) 0.7183(2) 0.59746(13) 0.0471(7) Uani 1 1 d . . .
F38 F 0.6571(2) 0.7461(2) 0.61368(13) 0.0476(8) Uani 1 1 d . . .
F39 F 0.5489(2) 0.8506(2) 0.58587(14) 0.0493(8) Uani 1 1 d . . .
F40 F 0.9525(4) 0.6616(7) 0.5674(3) 0.057(3) Uani 0.63(2) 1 d P . .
F40A F 1.0099(18) 0.7081(10) 0.5429(10) 0.108(14) Uani 0.37(2) 1 d P . .
F41 F 1.0345(7) 0.5755(5) 0.5065(4) 0.054(3) Uani 0.63(2) 1 d P . .
F41A F 0.9745(17) 0.5845(13) 0.5426(12) 0.113(12) Uani 0.37(2) 1 d P . .
F42 F 1.0813(5) 0.6998(5) 0.4983(4) 0.055(4) Uani 0.63(2) 1 d P . .
F42A F 1.0925(10) 0.6297(17) 0.4735(7) 0.114(12) Uani 0.37(2) 1 d P . .
F43 F 1.2837(2) 0.8839(3) 0.1862(2) 0.0720(11) Uani 1 1 d . . .
F44 F 1.2259(3) 0.9664(5) 0.1136(2) 0.124(2) Uani 1 1 d . . .
F45 F 1.2159(3) 1.0097(3) 0.1977(3) 0.111(2) Uani 1 1 d . . .
F46 F 0.7946(2) 1.1581(2) 0.34916(19) 0.0604(9) Uani 1 1 d . . .
F47 F 0.9524(3) 1.1366(2) 0.3526(2) 0.0714(11) Uani 1 1 d . . .
F48 F 0.9064(3) 1.1843(2) 0.2654(2) 0.0738(11) Uani 1 1 d . . .
F49 F 0.8609(2) 0.9679(2) 0.51314(16) 0.0548(8) Uani 1 1 d . . .
F50 F 0.7573(2) 0.8867(2) 0.57522(15) 0.0558(9) Uani 1 1 d . . .
F51 F 0.9176(3) 0.8448(3) 0.55917(18) 0.0699(11) Uani 1 1 d . . .
F52 F 1.1178(3) 1.0356(2) 0.3560(2) 0.0715(11) Uani 1 1 d . . .
F53 F 1.2144(2) 0.9337(3) 0.3140(2) 0.0869(14) Uani 1 1 d . . .
F54 F 1.1359(3) 0.9080(3) 0.4076(2) 0.0780(12) Uani 1 1 d . . .
C1 C 0.6774(3) 0.6484(3) 0.2140(2) 0.0353(11) Uani 1 1 d . . .
C2 C 0.6868(3) 0.7270(3) 0.1687(2) 0.0366(12) Uani 1 1 d . . .
C3 C 0.6163(3) 0.8038(4) 0.1773(2) 0.0386(12) Uani 1 1 d . . .
C4 C 0.5303(3) 0.7962(3) 0.2284(2) 0.0360(11) Uani 1 1 d . . .
C5 C 0.5200(3) 0.7218(3) 0.2718(2) 0.0358(11) Uani 1 1 d . . .
C6 C 0.5936(3) 0.6478(3) 0.2664(2) 0.0352(11) Uani 1 1 d . . .
C7 C 0.6028(3) 0.5911(3) 0.3225(2) 0.0346(11) Uani 1 1 d . . .
C8 C 0.6900(3) 0.5334(3) 0.3268(2) 0.0357(11) Uani 1 1 d . . .
C9 C 0.7688(3) 0.5280(3) 0.2759(2) 0.0372(11) Uani 1 1 d . . .
C10 C 0.7638(4) 0.5830(3) 0.2184(3) 0.0400(12) Uani 1 1 d . . .
C11 C 0.8550(4) 0.5941(4) 0.1702(2) 0.0388(12) Uani 1 1 d . . .
C12 C 0.8634(4) 0.6686(4) 0.1287(2) 0.0433(13) Uani 1 1 d . . .
C13 C 0.7827(4) 0.7385(4) 0.1266(2) 0.0387(12) Uani 1 1 d . . .
C14 C 0.8067(4) 0.8211(4) 0.1009(2) 0.0391(12) Uani 1 1 d . . .
C15 C 0.7403(4) 0.8968(4) 0.1137(2) 0.0388(12) Uani 1 1 d . . .
C16 C 0.6447(4) 0.8889(4) 0.1511(2) 0.0378(12) Uani 1 1 d . . .
C17 C 0.5895(4) 0.9702(4) 0.1765(3) 0.0429(13) Uani 1 1 d . . .
C18 C 0.5198(3) 0.9509(4) 0.2394(2) 0.0390(12) Uani 1 1 d . . .
C19 C 0.4819(3) 0.8720(4) 0.2593(2) 0.0387(12) Uani 1 1 d . . .
C20 C 0.4480(3) 0.8418(3) 0.3237(2) 0.0332(11) Uani 1 1 d . . .
C21 C 0.4524(3) 0.7431(3) 0.3341(2) 0.0320(11) Uani 1 1 d . . .
C22 C 0.5049(3) 0.7020(3) 0.3885(2) 0.0314(10) Uani 1 1 d . . .
C23 C 0.5619(3) 0.6231(3) 0.3817(2) 0.0303(10) Uani 1 1 d . . .
C24 C 0.6261(3) 0.5855(3) 0.4227(2) 0.0324(10) Uani 1 1 d . . .
C25 C 0.7011(3) 0.5130(3) 0.3969(2) 0.0340(11) Uani 1 1 d . . .
C26 C 0.8087(3) 0.5313(3) 0.3991(2) 0.0318(10) Uani 1 1 d . . .
C27 C 0.8844(3) 0.5107(3) 0.3499(2) 0.0311(10) Uani 1 1 d . . .
C28 C 0.8696(3) 0.4825(3) 0.2896(2) 0.0359(11) Uani 1 1 d . . .
C29 C 0.9588(3) 0.5165(3) 0.2421(2) 0.0383(12) Uani 1 1 d . . .
C30 C 0.9602(4) 0.5444(4) 0.1741(2) 0.0438(13) Uani 1 1 d . . .
C31 C 1.0260(4) 0.6186(4) 0.1468(2) 0.0421(12) Uani 1 1 d . . .
C32 C 0.9750(4) 0.6849(4) 0.1006(2) 0.0423(12) Uani 1 1 d . . .
C33 C 0.9904(4) 0.7767(4) 0.1047(2) 0.0396(12) Uani 1 1 d . . .
C34 C 0.9116(3) 0.8415(4) 0.0928(2) 0.0397(12) Uani 1 1 d . . .
C35 C 0.9094(4) 0.9258(4) 0.1035(2) 0.0419(13) Uani 1 1 d . . .
C36 C 0.8036(4) 0.9751(4) 0.1071(2) 0.0453(13) Uani 1 1 d . . .
C37 C 0.7717(4) 1.0138(4) 0.1672(3) 0.0434(13) Uani 1 1 d . . .
C38 C 0.6709(4) 1.0158(3) 0.1960(3) 0.0426(12) Uani 1 1 d . . .
C39 C 0.6387(4) 1.0273(3) 0.2597(3) 0.0408(12) Uani 1 1 d . . .
C40 C 0.5430(3) 0.9938(3) 0.2844(2) 0.0370(11) Uani 1 1 d . . .
C41 C 0.5166(3) 0.9616(3) 0.3472(2) 0.0336(11) Uani 1 1 d . . .
C42 C 0.4640(3) 0.8882(3) 0.3677(2) 0.0339(11) Uani 1 1 d . . .
C43 C 0.4811(3) 0.8465(3) 0.4328(2) 0.0334(11) Uani 1 1 d . . .
C44 C 0.5175(3) 0.7494(3) 0.4345(2) 0.0331(11) Uani 1 1 d . . .
C45 C 0.5873(3) 0.7128(3) 0.4733(2) 0.0313(10) Uani 1 1 d . . .
C46 C 0.6409(3) 0.6317(3) 0.4666(2) 0.0318(10) Uani 1 1 d . . .
C47 C 0.7386(3) 0.6167(3) 0.4906(2) 0.0296(10) Uani 1 1 d . . .
C48 C 0.8256(3) 0.5865(3) 0.4389(2) 0.0301(10) Uani 1 1 d . . .
C49 C 0.9170(3) 0.6256(3) 0.4248(2) 0.0316(10) Uani 1 1 d . . .
C50 C 0.9900(3) 0.6099(3) 0.3708(2) 0.0323(11) Uani 1 1 d . . .
C51 C 0.9748(3) 0.5490(3) 0.3372(2) 0.0313(10) Uani 1 1 d . . .
C52 C 1.0210(3) 0.5464(3) 0.2710(2) 0.0357(11) Uani 1 1 d . . .
C53 C 1.1068(4) 0.5950(4) 0.2394(2) 0.0401(12) Uani 1 1 d . . .
C54 C 1.0941(3) 0.6396(4) 0.1748(2) 0.0389(12) Uani 1 1 d . . .
C55 C 1.1353(3) 0.7278(3) 0.1622(2) 0.0372(11) Uani 1 1 d . . .
C56 C 1.0642(3) 0.7989(4) 0.1327(2) 0.0393(12) Uani 1 1 d . . .
C57 C 1.0566(3) 0.8838(4) 0.1470(2) 0.0381(12) Uani 1 1 d . . .
C58 C 0.9798(4) 0.9472(4) 0.1324(2) 0.0405(12) Uani 1 1 d . . .
C59 C 0.9580(4) 1.0206(4) 0.1715(3) 0.0423(13) Uani 1 1 d . . .
C60 C 0.8438(4) 1.0279(3) 0.2023(3) 0.0397(12) Uani 1 1 d . . .
C61 C 0.8121(4) 1.0339(3) 0.2659(3) 0.0419(12) Uani 1 1 d . . .
C62 C 0.7094(4) 1.0284(3) 0.2972(3) 0.0408(12) Uani 1 1 d . . .
C63 C 0.6823(3) 0.9933(3) 0.3635(2) 0.0360(11) Uani 1 1 d . . .
C64 C 0.5870(3) 0.9610(3) 0.3872(2) 0.0344(11) Uani 1 1 d . . .
C65 C 0.5714(3) 0.8931(3) 0.4372(2) 0.0342(11) Uani 1 1 d . . .
C66 C 0.6499(3) 0.8547(3) 0.4673(2) 0.0339(11) Uani 1 1 d . . .
C67 C 0.6404(3) 0.7655(3) 0.5063(2) 0.0339(11) Uani 1 1 d . . .
C68 C 0.7445(3) 0.7095(3) 0.5009(2) 0.0317(11) Uani 1 1 d . . .
C69 C 0.8300(3) 0.7449(3) 0.4887(2) 0.0321(10) Uani 1 1 d . . .
C70 C 0.9312(3) 0.6956(3) 0.4606(2) 0.0320(11) Uani 1 1 d . . .
C71 C 0.9782(3) 0.7704(3) 0.4149(2) 0.0339(11) Uani 1 1 d . . .
C72 C 1.0445(3) 0.7596(3) 0.3548(2) 0.0332(11) Uani 1 1 d . . .
C73 C 1.0580(3) 0.6768(3) 0.3349(2) 0.0332(11) Uani 1 1 d . . .
C74 C 1.1053(3) 0.6715(3) 0.2724(2) 0.0333(11) Uani 1 1 d . . .
C75 C 1.1260(3) 0.7451(4) 0.2288(2) 0.0366(12) Uani 1 1 d . . .
C76 C 1.1056(3) 0.8269(3) 0.2478(2) 0.0368(11) Uani 1 1 d . . .
C77 C 1.1033(3) 0.9074(3) 0.1979(2) 0.0384(12) Uani 1 1 d . . .
C78 C 1.0222(3) 0.9799(3) 0.2208(3) 0.0408(12) Uani 1 1 d . . .
C79 C 0.9937(4) 0.9891(3) 0.2795(3) 0.0423(13) Uani 1 1 d . . .
C80 C 0.8879(4) 1.0338(3) 0.3064(3) 0.0397(12) Uani 1 1 d . . .
C81 C 0.8620(3) 0.9768(3) 0.3671(2) 0.0373(12) Uani 1 1 d . . .
C82 C 0.7596(3) 0.9582(3) 0.3980(2) 0.0341(11) Uani 1 1 d . . .
C83 C 0.7428(3) 0.8906(3) 0.4482(2) 0.0338(11) Uani 1 1 d . . .
C84 C 0.8339(3) 0.8430(3) 0.4768(2) 0.0357(11) Uani 1 1 d . . .
C85 C 0.9288(3) 0.8475(3) 0.4266(2) 0.0332(11) Uani 1 1 d . . .
C86 C 0.9429(3) 0.9217(3) 0.3811(2) 0.0348(11) Uani 1 1 d . . .
C87 C 1.0360(3) 0.9253(3) 0.3304(2) 0.0388(12) Uani 1 1 d . . .
C88 C 1.0686(3) 0.8339(3) 0.3108(2) 0.0346(11) Uani 1 1 d . . .
C89 C 0.5282(4) 1.0278(4) 0.1305(3) 0.0526(15) Uani 1 1 d . . .
C90 C 0.3481(3) 0.7081(4) 0.3434(2) 0.0384(12) Uani 1 1 d . . .
C91 C 0.6679(4) 0.4232(3) 0.4318(3) 0.0420(13) Uani 1 1 d . . .
C92 C 0.8771(4) 0.3829(4) 0.2907(3) 0.0446(13) Uani 1 1 d . . .
C93 C 0.9967(5) 0.4665(4) 0.1346(3) 0.0555(15) Uani 1 1 d . . .
C94 C 1.0064(4) 0.6687(5) 0.0313(3) 0.0527(15) Uani 1 1 d . . .
C95 C 0.8007(5) 1.0426(4) 0.0472(3) 0.0577(16) Uani 1 1 d . . .
C96 C 0.3851(3) 0.8665(4) 0.4822(2) 0.0407(12) Uani 1 1 d . . .
C97 C 0.7334(4) 0.5520(4) 0.5515(2) 0.0406(12) Uani 1 1 d . . .
C98 C 1.2052(4) 0.5297(4) 0.2402(3) 0.0479(14) Uani 1 1 d . . .
C99 C 1.2455(4) 0.7244(4) 0.1201(2) 0.0465(14) Uani 1 1 d . . .
C100 C 0.9934(4) 1.1073(4) 0.1329(3) 0.0543(15) Uani 1 1 d . . .
C101 C 0.5898(3) 0.7699(4) 0.5769(2) 0.0400(12) Uani 1 1 d . . .
C102 C 1.0013(3) 0.6567(4) 0.5083(3) 0.0394(13) Uani 1 1 d . . .
C103 C 1.2089(4) 0.9440(4) 0.1726(3) 0.0462(13) Uani 1 1 d . . .
C104 C 0.8876(4) 1.1290(4) 0.3184(3) 0.0484(14) Uani 1 1 d . . .
C105 C 0.8421(4) 0.8862(4) 0.5315(3) 0.0446(13) Uani 1 1 d . . .
C106 C 1.1270(4) 0.9529(4) 0.3523(3) 0.0467(14) Uani 1 1 d . . .
C107 C 0.4185(11) 0.2705(17) 0.9581(7) 0.099(7) Uani 0.50 1 d P . .
C108 C 0.4387(15) 0.3474(16) 0.9185(12) 0.089(7) Uani 0.40 1 d P . .
C109 C 0.3783(12) 0.4424(14) 0.9056(9) 0.118(7) Uani 0.60 1 d P . .
C110 C 0.2801(14) 0.421(2) 0.9662(13) 0.130(9) Uani 0.50 1 d P . .
C111 C 0.270(2) 0.341(2) 1.0034(12) 0.112(9) Uani 0.40 1 d P . .
C112 C 0.299(2) 0.275(2) 1.0214(18) 0.151(15) Uani 0.40 1 d P . .
C113 C 0.4836(13) 0.1959(17) 0.9676(15) 0.121(12) Uani 0.40 1 d P . .
C114 C 0.392(4) 0.1676(16) 1.0003(18) 0.23(2) Uani 0.50 1 d P . .
C115 C 0.2910(14) 0.1995(18) 1.0449(9) 0.095(6) Uani 0.50 1 d P . .
C116 C 0.4470(18) 0.4822(16) 0.8390(14) 0.126(9) Uani 0.50 1 d P . .
C117 C 0.4369(16) 0.565(2) 0.7978(13) 0.103(8) Uani 0.40 1 d P . .
C118 C 0.3564(14) 0.634(2) 0.8178(14) 0.123(10) Uani 0.40 1 d P . .
C119 C 0.292(2) 0.607(2) 0.8738(14) 0.094(9) Uani 0.30 1 d P . .
C120 C 0.3002(17) 0.519(2) 0.9131(12) 0.087(9) Uani 0.30 1 d P . .
C121 C 0.5080(15) 0.5839(16) 0.7422(9) 0.109(6) Uani 0.50 1 d P . .
C122 C 0.361(2) 0.7192(17) 0.7661(15) 0.097(8) Uani 0.40 1 d P . .
C123 C 0.471(2) 0.712(3) 0.7636(11) 0.115(13) Uani 0.30 1 d P . .
C124 C 0.4931(13) 0.691(2) 0.8249(14) 0.120(10) Uani 0.40 1 d P . .
C125 C 0.4068(18) 0.6881(16) 0.8778(12) 0.100(7) Uani 0.40 1 d P . .
C126 C 0.3122(13) 0.7216(14) 0.8578(13) 0.110(7) Uani 0.50 1 d P . .
C127 C 0.301(3) 0.7313(16) 0.8047(15) 0.097(8) Uani 0.40 1 d P . .
C128 C 0.593(2) 0.654(5) 0.860(4) 0.34(6) Uani 0.30 1 d P . .
C129 C 0.425(3) 0.6724(19) 0.9443(14) 0.112(13) Uani 0.30 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
_geom_angle_publ_flag
F40A F40 C102 59.4(8) . . ?
F40A F40 F41A 110.3(13) . . ?
C102 F40 F41A 57.1(9) . . ?
F40 F40A F42 129.6(12) . . ?
F40 F40A C102 68.8(11) . . ?
F42 F40A C102 64.7(9) . . ?
F41A F41 F42A 129.5(16) . . ?
F41A F41 C102 67.3(11) . . ?
F42A F41 C102 64.3(8) . . ?
F41 F41A C102 66.4(11) . . ?
F41 F41A F40 121.4(16) . . ?
C102 F41A F40 60.0(9) . . ?
F40A F42 F42A 117.2(13) . . ?
F40A F42 C102 57.8(8) . . ?
F42A F42 C102 62.9(8) . . ?
F41 F42A F42 110.9(10) . . ?
F41 F42A C102 58.8(8) . . ?
F42 F42A C102 59.8(7) . . ?
C6 C1 C2 118.4(4) . . ?
C6 C1 C10 118.1(5) . . ?
C2 C1 C10 120.7(4) . . ?
C3 C2 C13 117.1(5) . . ?
C3 C2 C1 120.9(4) . . ?
C13 C2 C1 119.1(4) . . ?
C16 C3 C2 121.2(4) . . ?
C16 C3 C4 118.5(5) . . ?
C2 C3 C4 117.3(5) . . ?
C5 C4 C3 122.2(4) . . ?
C5 C4 C19 108.6(4) . . ?
C3 C4 C19 120.9(5) . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 C21 110.8(4) . . ?
C6 C5 C21 124.1(4) . . ?
C7 C6 C5 116.5(4) . . ?
C7 C6 C1 119.1(4) . . ?
C5 C6 C1 120.3(5) . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 C23 110.0(4) . . ?
C6 C7 C23 118.7(4) . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 C25 125.1(4) . . ?
C7 C8 C25 108.9(4) . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 C28 116.2(4) . . ?
C10 C9 C28 120.9(4) . . ?
C9 C10 C1 119.8(5) . . ?
C9 C10 C11 120.3(4) . . ?
C1 C10 C11 117.2(5) . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 C30 110.8(4) . . ?
C10 C11 C30 124.8(5) . . ?
C11 C12 C13 123.2(5) . . ?
C11 C12 C32 112.8(4) . . ?
C13 C12 C32 121.0(5) . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 C2 119.9(5) . . ?
C12 C13 C2 118.3(5) . . ?
C13 C14 C15 122.5(5) . . ?
C13 C14 C34 119.6(4) . . ?
C15 C14 C34 108.3(5) . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 C36 125.4(5) . . ?
C14 C15 C36 109.3(4) . . ?
C15 C16 C3 119.1(5) . . ?
C15 C16 C17 116.3(5) . . ?
C3 C16 C17 122.2(5) . . ?
C18 C17 C16 113.1(5) . . ?
C18 C17 C89 108.9(4) . . ?
C16 C17 C89 112.0(4) . . ?
C18 C17 C38 100.1(4) . . ?
C16 C17 C38 106.6(4) . . ?
C89 C17 C38 115.7(5) . . ?
C19 C18 C40 118.1(5) . . ?
C19 C18 C17 121.9(5) . . ?
C40 C18 C17 111.4(5) . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 C4 119.5(5) . . ?
C20 C19 C4 108.0(5) . . ?
C42 C20 C19 119.0(5) . . ?
C42 C20 C21 122.9(4) . . ?
C19 C20 C21 109.7(4) . . ?
C20 C21 C22 111.4(4) . . ?
C20 C21 C5 100.6(4) . . ?
C22 C21 C5 109.7(3) . . ?
C20 C21 C90 114.5(4) . . ?
C22 C21 C90 110.3(4) . . ?
C5 C21 C90 109.9(4) . . ?
C23 C22 C44 119.4(4) . . ?
C23 C22 C21 115.6(4) . . ?
C44 C22 C21 123.1(4) . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 C7 125.0(4) . . ?
C24 C23 C7 107.5(4) . . ?
C46 C24 C23 119.8(4) . . ?
C46 C24 C25 124.1(4) . . ?
C23 C24 C25 111.8(4) . . ?
C24 C25 C26 108.3(4) . . ?
C24 C25 C91 109.3(4) . . ?
C26 C25 C91 116.4(4) . . ?
C24 C25 C8 99.3(4) . . ?
C26 C25 C8 107.4(4) . . ?
C91 C25 C8 114.6(4) . . ?
C27 C26 C48 119.3(4) . . ?
C27 C26 C25 116.4(4) . . ?
C48 C26 C25 122.2(4) . . ?
C26 C27 C51 119.8(4) . . ?
C26 C27 C28 125.7(4) . . ?
C51 C27 C28 109.2(4) . . ?
C29 C28 C9 112.3(4) . . ?
C29 C28 C27 101.7(4) . . ?
C9 C28 C27 107.9(4) . . ?
C29 C28 C92 108.2(4) . . ?
C9 C28 C92 111.5(4) . . ?
C27 C28 C92 114.9(4) . . ?
C52 C29 C30 121.3(5) . . ?
C52 C29 C28 110.3(4) . . ?
C30 C29 C28 124.8(4) . . ?
C29 C30 C31 111.6(4) . . ?
C29 C30 C11 105.8(4) . . ?
C31 C30 C11 99.7(4) . . ?
C29 C30 C93 112.6(5) . . ?
C31 C30 C93 109.6(4) . . ?
C11 C30 C93 116.9(4) . . ?
C54 C31 C30 123.8(5) . . ?
C54 C31 C32 122.2(5) . . ?
C30 C31 C32 109.7(4) . . ?
C33 C32 C31 111.3(4) . . ?
C33 C32 C12 110.3(4) . . ?
C31 C32 C12 98.7(4) . . ?
C33 C32 C94 109.6(5) . . ?
C31 C32 C94 115.1(4) . . ?
C12 C32 C94 111.5(4) . . ?
C34 C33 C56 117.5(5) . . ?
C34 C33 C32 116.2(4) . . ?
C56 C33 C32 124.6(5) . . ?
C35 C34 C33 122.0(5) . . ?
C35 C34 C14 109.0(4) . . ?
C33 C34 C14 121.7(5) . . ?
C58 C35 C34 120.4(5) . . ?
C58 C35 C36 122.8(5) . . ?
C34 C35 C36 111.6(5) . . ?
C37 C36 C35 109.7(4) . . ?
C37 C36 C95 114.2(5) . . ?
C35 C36 C95 109.9(4) . . ?
C37 C36 C15 107.5(4) . . ?
C35 C36 C15 99.9(4) . . ?
C95 C36 C15 114.7(4) . . ?
C38 C37 C60 118.7(5) . . ?
C38 C37 C36 117.1(5) . . ?
C60 C37 C36 122.3(4) . . ?
C37 C38 C39 121.0(5) . . ?
C37 C38 C17 125.4(5) . . ?
C39 C38 C17 109.1(4) . . ?
C62 C39 C38 121.0(5) . . ?
C62 C39 C40 122.5(5) . . ?
C38 C39 C40 109.4(4) . . ?
C41 C40 C18 120.0(5) . . ?
C41 C40 C39 120.1(4) . . ?
C18 C40 C39 108.8(5) . . ?
C40 C41 C42 121.3(4) . . ?
C40 C41 C64 119.1(4) . . ?
C42 C41 C64 109.1(4) . . ?
C20 C42 C41 119.0(4) . . ?
C20 C42 C43 123.8(5) . . ?
C41 C42 C43 109.6(4) . . ?
C44 C43 C42 111.1(4) . . ?
C44 C43 C96 113.8(4) . . ?
C42 C43 C96 109.7(3) . . ?
C44 C43 C65 107.6(3) . . ?
C42 C43 C65 100.5(4) . . ?
C96 C43 C65 113.3(4) . . ?
C22 C44 C45 118.7(4) . . ?
C22 C44 C43 121.9(4) . . ?
C45 C44 C43 117.4(4) . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 C67 111.0(4) . . ?
C44 C45 C67 124.8(4) . . ?
C24 C46 C45 120.3(4) . . ?
C24 C46 C47 121.7(4) . . ?
C45 C46 C47 113.9(4) . . ?
C46 C47 C68 99.2(3) . . ?
C46 C47 C97 113.0(4) . . ?
C68 C47 C97 112.0(4) . . ?
C46 C47 C48 108.7(4) . . ?
C68 C47 C48 112.0(4) . . ?
C97 C47 C48 111.3(4) . . ?
C26 C48 C49 119.9(4) . . ?
C26 C48 C47 120.0(4) . . ?
C49 C48 C47 119.3(4) . . ?
C50 C49 C48 119.8(4) . . ?
C50 C49 C70 118.3(4) . . ?
C48 C49 C70 121.2(4) . . ?
C51 C50 C49 118.0(4) . . ?
C51 C50 C73 115.4(4) . . ?
C49 C50 C73 122.2(4) . . ?
C50 C51 C27 122.6(4) . . ?
C50 C51 C52 124.0(5) . . ?
C27 C51 C52 107.4(4) . . ?
C29 C52 C53 125.3(5) . . ?
C29 C52 C51 110.7(4) . . ?
C53 C52 C51 121.6(4) . . ?
C52 C53 C74 109.2(4) . . ?
C52 C53 C54 111.4(4) . . ?
C74 C53 C54 101.9(4) . . ?
C52 C53 C98 107.1(4) . . ?
C74 C53 C98 112.7(4) . . ?
C54 C53 C98 114.5(4) . . ?
C31 C54 C53 121.7(5) . . ?
C31 C54 C55 125.3(5) . . ?
C53 C54 C55 108.8(4) . . ?
C75 C55 C56 106.1(4) . . ?
C75 C55 C54 100.5(4) . . ?
C56 C55 C54 111.1(4) . . ?
C75 C55 C99 116.1(4) . . ?
C56 C55 C99 110.6(4) . . ?
C54 C55 C99 111.9(4) . . ?
C57 C56 C33 119.3(4) . . ?
C57 C56 C55 118.6(4) . . ?
C33 C56 C55 120.3(5) . . ?
C58 C57 C56 121.6(5) . . ?
C58 C57 C77 111.1(5) . . ?
C56 C57 C77 123.9(4) . . ?
C35 C58 C57 118.8(5) . . ?
C35 C58 C59 122.7(4) . . ?
C57 C58 C59 114.1(4) . . ?
C58 C59 C78 98.6(4) . . ?
C58 C59 C60 108.1(4) . . ?
C78 C59 C60 110.3(4) . . ?
C58 C59 C100 112.1(5) . . ?
C78 C59 C100 113.1(4) . . ?
C60 C59 C100 113.7(4) . . ?
C61 C60 C37 119.6(5) . . ?
C61 C60 C59 120.6(4) . . ?
C37 C60 C59 119.0(5) . . ?
C60 C61 C62 121.6(4) . . ?
C60 C61 C80 121.0(4) . . ?
C62 C61 C80 116.8(5) . . ?
C39 C62 C61 117.0(5) . . ?
C39 C62 C63 117.5(5) . . ?
C61 C62 C63 121.8(4) . . ?
C64 C63 C82 115.7(5) . . ?
C64 C63 C62 119.2(4) . . ?
C82 C63 C62 120.2(4) . . ?
C65 C64 C63 122.8(4) . . ?
C65 C64 C41 109.3(4) . . ?
C63 C64 C41 121.6(5) . . ?
C66 C65 C64 120.7(4) . . ?
C66 C65 C43 124.8(5) . . ?
C64 C65 C43 109.5(4) . . ?
C65 C66 C83 117.6(5) . . ?
C65 C66 C67 118.4(4) . . ?
C83 C66 C67 122.3(4) . . ?
C66 C67 C45 107.9(4) . . ?
C66 C67 C68 111.0(4) . . ?
C45 C67 C68 99.2(4) . . ?
C66 C67 C101 113.1(4) . . ?
C45 C67 C101 114.4(4) . . ?
C68 C67 C101 110.4(4) . . ?
C69 C68 C47 123.1(4) . . ?
C69 C68 C67 122.0(4) . . ?
C47 C68 C67 112.2(4) . . ?
C68 C69 C84 122.7(4) . . ?
C68 C69 C70 121.6(4) . . ?
C84 C69 C70 111.7(4) . . ?
C49 C70 C71 109.6(4) . . ?
C49 C70 C69 112.2(4) . . ?
C71 C70 C69 99.4(4) . . ?
C49 C70 C102 110.2(4) . . ?
C71 C70 C102 109.7(4) . . ?
C69 C70 C102 115.1(4) . . ?
C85 C71 C72 121.7(5) . . ?
C85 C71 C70 111.6(4) . . ?
C72 C71 C70 123.7(4) . . ?
C88 C72 C73 119.9(4) . . ?
C88 C72 C71 119.4(4) . . ?
C73 C72 C71 118.0(5) . . ?
C74 C73 C72 117.3(5) . . ?
C74 C73 C50 120.1(4) . . ?
C72 C73 C50 118.4(4) . . ?
C75 C74 C73 122.2(4) . . ?
C75 C74 C53 109.9(4) . . ?
C73 C74 C53 124.7(5) . . ?
C76 C75 C74 119.6(5) . . ?
C76 C75 C55 125.2(5) . . ?
C74 C75 C55 111.9(4) . . ?
C75 C76 C88 119.6(5) . . ?
C75 C76 C77 118.5(5) . . ?
C88 C76 C77 120.6(5) . . ?
C76 C77 C57 106.8(4) . . ?
C76 C77 C78 111.5(4) . . ?
C57 C77 C78 99.4(4) . . ?
C76 C77 C103 113.9(4) . . ?
C57 C77 C103 114.1(4) . . ?
C78 C77 C103 110.2(4) . . ?
C79 C78 C77 122.5(5) . . ?
C79 C78 C59 122.8(5) . . ?
C77 C78 C59 112.3(5) . . ?
C78 C79 C87 121.6(5) . . ?
C78 C79 C80 122.2(5) . . ?
C87 C79 C80 110.8(4) . . ?
C81 C80 C61 111.2(4) . . ?
C81 C80 C79 100.8(4) . . ?
C61 C80 C79 112.4(4) . . ?
C81 C80 C104 109.4(4) . . ?
C61 C80 C104 108.6(4) . . ?
C79 C80 C104 114.3(4) . . ?
C86 C81 C82 120.1(5) . . ?
C86 C81 C80 112.2(4) . . ?
C82 C81 C80 124.5(4) . . ?
C83 C82 C63 120.7(4) . . ?
C83 C82 C81 121.1(4) . . ?
C63 C82 C81 115.6(5) . . ?
C82 C83 C66 122.1(4) . . ?
C82 C83 C84 119.1(4) . . ?
C66 C83 C84 118.0(4) . . ?
C85 C84 C105 111.0(4) . . ?
C85 C84 C69 99.3(4) . . ?
C105 C84 C69 117.3(4) . . ?
C85 C84 C83 108.6(4) . . ?
C105 C84 C83 109.4(4) . . ?
C69 C84 C83 110.7(4) . . ?
C71 C85 C86 120.1(5) . . ?
C71 C85 C84 114.8(5) . . ?
C86 C85 C84 121.1(4) . . ?
C81 C86 C85 120.3(5) . . ?
C81 C86 C87 114.3(5) . . ?
C85 C86 C87 121.1(4) . . ?
C86 C87 C79 99.9(4) . . ?
C86 C87 C88 109.0(4) . . ?
C79 C87 C88 111.5(4) . . ?
C86 C87 C106 112.3(4) . . ?
C79 C87 C106 116.2(4) . . ?
C88 C87 C106 107.7(4) . . ?
C76 C88 C72 120.7(5) . . ?
C76 C88 C87 119.1(5) . . ?
C72 C88 C87 119.3(4) . . ?
F1 C89 F3 109.8(6) . . ?
F1 C89 F2 107.7(5) . . ?
F3 C89 F2 105.9(5) . . ?
F1 C89 C17 111.5(5) . . ?
F3 C89 C17 113.1(4) . . ?
F2 C89 C17 108.4(5) . . ?
F6 C90 F5 109.2(4) . . ?
F6 C90 F4 109.0(4) . . ?
F5 C90 F4 106.6(4) . . ?
F6 C90 C21 112.6(4) . . ?
F5 C90 C21 110.2(4) . . ?
F4 C90 C21 109.0(4) . . ?
F7 C91 F8 106.7(4) . . ?
F7 C91 F9 108.6(4) . . ?
F8 C91 F9 105.7(4) . . ?
F7 C91 C25 113.7(4) . . ?
F8 C91 C25 111.1(4) . . ?
F9 C91 C25 110.7(4) . . ?
F11 C92 F12 105.9(4) . . ?
F11 C92 F10 109.6(4) . . ?
F12 C92 F10 106.8(5) . . ?
F11 C92 C28 110.6(4) . . ?
F12 C92 C28 112.3(4) . . ?
F10 C92 C28 111.4(4) . . ?
F14 C93 F15 108.3(5) . . ?
F14 C93 F13 105.0(5) . . ?
F15 C93 F13 107.0(5) . . ?
F14 C93 C30 112.7(5) . . ?
F15 C93 C30 112.6(5) . . ?
F13 C93 C30 110.8(5) . . ?
F17 C94 F18 108.0(5) . . ?
F17 C94 F16 106.1(5) . . ?
F18 C94 F16 107.7(5) . . ?
F17 C94 C32 113.4(5) . . ?
F18 C94 C32 111.4(4) . . ?
F16 C94 C32 110.0(5) . . ?
F19 C95 F20 107.0(6) . . ?
F19 C95 F21 106.5(5) . . ?
F20 C95 F21 108.0(4) . . ?
F19 C95 C36 110.9(4) . . ?
F20 C95 C36 113.3(5) . . ?
F21 C95 C36 110.8(5) . . ?
F24 C96 F23 107.8(4) . . ?
F24 C96 F22 107.4(4) . . ?
F23 C96 F22 106.6(4) . . ?
F24 C96 C43 110.8(4) . . ?
F23 C96 C43 113.1(4) . . ?
F22 C96 C43 110.8(4) . . ?
F26 C97 F25 108.6(5) . . ?
F26 C97 F27 108.5(4) . . ?
F25 C97 F27 104.6(4) . . ?
F26 C97 C47 112.6(4) . . ?
F25 C97 C47 111.2(4) . . ?
F27 C97 C47 110.9(4) . . ?
F29 C98 F28 109.5(5) . . ?
F29 C98 F30 106.1(4) . . ?
F28 C98 F30 107.7(4) . . ?
F29 C98 C53 111.3(4) . . ?
F28 C98 C53 110.3(4) . . ?
F30 C98 C53 111.8(5) . . ?
F32 C99 F31 108.1(4) . . ?
F32 C99 F33 106.7(5) . . ?
F31 C99 F33 107.3(5) . . ?
F32 C99 C55 112.5(4) . . ?
F31 C99 C55 110.6(5) . . ?
F33 C99 C55 111.4(4) . . ?
F36 C100 F34 105.9(5) . . ?
F36 C100 F35 108.1(6) . . ?
F34 C100 F35 107.7(5) . . ?
F36 C100 C59 112.5(5) . . ?
F34 C100 C59 111.9(5) . . ?
F35 C100 C59 110.5(5) . . ?
F37 C101 F38 107.2(4) . . ?
F37 C101 F39 107.4(4) . . ?
F38 C101 F39 106.9(4) . . ?
F37 C101 C67 112.0(4) . . ?
F38 C101 C67 111.5(3) . . ?
F39 C101 C67 111.6(4) . . ?
F40A C102 F41 132.0(7) . . ?
F40A C102 F41A 108.8(15) . . ?
F41 C102 F41A 46.4(12) . . ?
F40A C102 F42 57.5(13) . . ?
F41 C102 F42 107.1(6) . . ?
F41A C102 F42 134.8(7) . . ?
F40A C102 F40 51.8(12) . . ?
F41 C102 F40 105.8(7) . . ?
F41A C102 F40 62.9(13) . . ?
F42 C102 F40 106.9(7) . . ?
F40A C102 F42A 111.6(15) . . ?
F41 C102 F42A 57.0(10) . . ?
F41A C102 F42A 102.2(16) . . ?
F42 C102 F42A 57.3(11) . . ?
F40 C102 F42A 142.3(7) . . ?
F40A C102 C70 114.1(6) . . ?
F41 C102 C70 113.8(5) . . ?
F41A C102 C70 113.3(6) . . ?
F42 C102 C70 111.3(5) . . ?
F40 C102 C70 111.5(4) . . ?
F42A C102 C70 106.2(6) . . ?
F44 C103 F45 108.2(6) . . ?
F44 C103 F43 107.7(5) . . ?
F45 C103 F43 106.0(5) . . ?
F44 C103 C77 111.9(4) . . ?
F45 C103 C77 112.3(5) . . ?
F43 C103 C77 110.5(5) . . ?
F47 C104 F48 108.0(5) . . ?
F47 C104 F46 106.9(5) . . ?
F48 C104 F46 105.9(4) . . ?
F47 C104 C80 113.7(4) . . ?
F48 C104 C80 112.3(5) . . ?
F46 C104 C80 109.6(4) . . ?
F49 C105 F50 107.3(4) . . ?
F49 C105 F51 107.3(4) . . ?
F50 C105 F51 107.4(5) . . ?
F49 C105 C84 111.3(5) . . ?
F50 C105 C84 112.0(4) . . ?
F51 C105 C84 111.2(4) . . ?
F52 C106 F54 108.8(5) . . ?
F52 C106 F53 107.7(5) . . ?
F54 C106 F53 105.4(5) . . ?
F52 C106 C87 113.1(4) . . ?
F54 C106 C87 109.9(5) . . ?
F53 C106 C87 111.5(4) . . ?
C113 C107 C108 128.1(18) . . ?
C113 C107 C114 50.9(19) . . ?
C108 C107 C114 173.0(16) . . ?
C113 C107 C112 113(2) . . ?
C108 C107 C112 117(2) . . ?
C114 C107 C112 67(2) . . ?
C107 C108 C109 136(2) . . ?
C120 C109 C108 161(2) . . ?
C120 C109 C116 98(2) . . ?
C108 C109 C116 101.1(16) . . ?
C120 C109 C110 67.4(16) . . ?
C108 C109 C110 93.5(19) . . ?
C116 C109 C110 163.3(17) . . ?
C111 C110 C109 125(2) . . ?
C111 C110 C120 175(2) . . ?
C109 C110 C120 50.5(15) . . ?
C112 C111 C110 153(4) . . ?
C111 C112 C115 154(4) . . ?
C111 C112 C107 95(3) . . ?
C115 C112 C107 105(3) . . ?
C111 C112 C114 145(4) . . ?
C115 C112 C114 51(2) . . ?
C107 C112 C114 53.4(19) . . ?
C107 C113 C114 79.1(18) . . ?
C113 C114 C115 141(2) . . ?
C113 C114 C107 50.1(16) . . ?
C115 C114 C107 97.3(18) . . ?
C113 C114 C112 106(2) . . ?
C115 C114 C112 37.2(15) . . ?
C107 C114 C112 60.1(15) . . ?
C112 C115 C114 91(2) . . ?
C117 C116 C109 133(2) . . ?
C121 C117 C116 122(2) . . ?
C121 C117 C118 119(3) . . ?
C116 C117 C118 120(2) . . ?
C119 C118 C117 113(3) . . ?
C119 C118 C122 136(2) . . ?
C117 C118 C122 111(2) . . ?
C119 C118 C127 97(2) . . ?
C117 C118 C127 150(3) . . ?
C122 C118 C127 38.9(15) . . ?
C119 C118 C126 70.5(19) . . ?
C117 C118 C126 150.8(19) . . ?
C122 C118 C126 74(2) . . ?
C127 C118 C126 42.2(14) . . ?
C119 C118 C125 78(2) . . ?
C117 C118 C125 105.5(16) . . ?
C122 C118 C125 94(2) . . ?
C127 C118 C125 81.5(17) . . ?
C126 C118 C125 45.6(12) . . ?
C118 C119 C120 126(3) . . ?
C118 C119 C126 63(2) . . ?
C120 C119 C126 151(2) . . ?
C109 C120 C119 131(2) . . ?
C109 C120 C110 62.0(18) . . ?
C119 C120 C110 167(2) . . ?
C127 C122 C123 128(3) . . ?
C127 C122 C118 71(3) . . ?
C123 C122 C118 88.2(18) . . ?
C127 C122 C126 30.3(19) . . ?
C123 C122 C126 98.5(16) . . ?
C118 C122 C126 55.9(15) . . ?
C124 C123 C122 111(2) . . ?
C123 C124 C125 117.2(19) . . ?
C123 C124 C128 140(3) . . ?
C125 C124 C128 103(4) . . ?
C126 C125 C124 112(2) . . ?
C126 C125 C129 127(2) . . ?
C124 C125 C129 120(2) . . ?
C126 C125 C118 57.7(14) . . ?
C124 C125 C118 78.8(15) . . ?
C129 C125 C118 142(2) . . ?
C127 C126 C125 125(3) . . ?
C127 C126 C118 63.8(19) . . ?
C125 C126 C118 76.7(15) . . ?
C127 C126 C119 94.6(19) . . ?
C125 C126 C119 82.9(17) . . ?
C118 C126 C119 46.2(15) . . ?
C127 C126 C122 26.5(18) . . ?
C125 C126 C122 98.4(16) . . ?
C118 C126 C122 50.2(15) . . ?
C119 C126 C122 93.1(16) . . ?
C122 C127 C126 123(3) . . ?
C122 C127 C118 70(2) . . ?
C126 C127 C118 74(2) . . ?
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
F1 C89 1.307(8) . ?
F2 C89 1.338(7) . ?
F3 C89 1.316(7) . ?
F4 C90 1.341(5) . ?
F5 C90 1.334(6) . ?
F6 C90 1.299(6) . ?
F7 C91 1.326(5) . ?
F8 C91 1.332(6) . ?
F9 C91 1.343(6) . ?
F10 C92 1.335(6) . ?
F11 C92 1.323(6) . ?
F12 C92 1.333(7) . ?
F13 C93 1.347(7) . ?
F14 C93 1.316(7) . ?
F15 C93 1.344(7) . ?
F16 C94 1.337(7) . ?
F17 C94 1.314(7) . ?
F18 C94 1.329(6) . ?
F19 C95 1.325(7) . ?
F20 C95 1.327(7) . ?
F21 C95 1.336(8) . ?
F22 C96 1.336(6) . ?
F23 C96 1.323(6) . ?
F24 C96 1.318(6) . ?
F25 C97 1.328(7) . ?
F26 C97 1.304(6) . ?
F27 C97 1.336(6) . ?
F28 C98 1.323(7) . ?
F29 C98 1.311(7) . ?
F30 C98 1.338(7) . ?
F31 C99 1.309(7) . ?
F32 C99 1.300(6) . ?
F33 C99 1.317(7) . ?
F34 C100 1.305(7) . ?
F35 C100 1.334(7) . ?
F36 C100 1.307(7) . ?
F37 C101 1.321(6) . ?
F38 C101 1.332(5) . ?
F39 C101 1.334(6) . ?
F40 F40A 1.13(2) . ?
F40 C102 1.341(8) . ?
F40 F41A 1.38(3) . ?
F40A F42 1.23(2) . ?
F40A C102 1.238(12) . ?
F41 F41A 1.02(3) . ?
F41 F42A 1.27(2) . ?
F41 C102 1.292(9) . ?
F41A C102 1.300(15) . ?
F42 F42A 1.29(2) . ?
F42 C102 1.322(7) . ?
F42A C102 1.361(13) . ?
F43 C103 1.332(6) . ?
F44 C103 1.271(7) . ?
F45 C103 1.276(7) . ?
F46 C104 1.354(7) . ?
F47 C104 1.315(6) . ?
F48 C104 1.332(7) . ?
F49 C105 1.318(7) . ?
F50 C105 1.332(6) . ?
F51 C105 1.343(6) . ?
F52 C106 1.299(6) . ?
F53 C106 1.329(7) . ?
F54 C106 1.324(7) . ?
C1 C6 1.435(7) . ?
C1 C2 1.449(7) . ?
C1 C10 1.452(7) . ?
C2 C3 1.439(7) . ?
C2 C13 1.442(7) . ?
C3 C16 1.431(8) . ?
C3 C4 1.441(7) . ?
C4 C5 1.379(7) . ?
C4 C19 1.472(7) . ?
C5 C6 1.422(7) . ?
C5 C21 1.540(7) . ?
C6 C7 1.416(7) . ?
C7 C8 1.395(6) . ?
C7 C23 1.450(7) . ?
C8 C9 1.379(7) . ?
C8 C25 1.568(7) . ?
C9 C10 1.418(8) . ?
C9 C28 1.522(6) . ?
C10 C11 1.457(8) . ?
C11 C12 1.357(8) . ?
C11 C30 1.541(7) . ?
C12 C13 1.436(7) . ?
C12 C32 1.551(7) . ?
C13 C14 1.375(8) . ?
C14 C15 1.413(8) . ?
C14 C34 1.477(7) . ?
C15 C16 1.390(7) . ?
C15 C36 1.570(8) . ?
C16 C17 1.512(8) . ?
C17 C18 1.512(8) . ?
C17 C89 1.548(7) . ?
C17 C38 1.576(7) . ?
C18 C19 1.373(8) . ?
C18 C40 1.408(7) . ?
C19 C20 1.417(7) . ?
C20 C42 1.384(7) . ?
C20 C21 1.517(7) . ?
C21 C22 1.537(6) . ?
C21 C90 1.558(6) . ?
C22 C23 1.374(7) . ?
C22 C44 1.415(7) . ?
C23 C24 1.400(6) . ?
C24 C46 1.373(7) . ?
C24 C25 1.512(7) . ?
C25 C26 1.548(6) . ?
C25 C91 1.561(8) . ?
C26 C27 1.372(7) . ?
C26 C48 1.413(7) . ?
C27 C51 1.401(7) . ?
C27 C28 1.541(7) . ?
C28 C29 1.513(7) . ?
C28 C92 1.546(7) . ?
C29 C52 1.347(7) . ?
C29 C30 1.492(8) . ?
C30 C31 1.531(8) . ?
C30 C93 1.582(8) . ?
C31 C54 1.331(7) . ?
C31 C32 1.534(7) . ?
C32 C33 1.504(8) . ?
C32 C94 1.554(8) . ?
C33 C34 1.403(7) . ?
C33 C56 1.406(7) . ?
C34 C35 1.378(8) . ?
C35 C58 1.374(7) . ?
C35 C36 1.526(7) . ?
C36 C37 1.508(8) . ?
C36 C95 1.552(8) . ?
C37 C38 1.378(7) . ?
C37 C60 1.446(7) . ?
C38 C39 1.417(8) . ?
C39 C62 1.410(7) . ?
C39 C40 1.436(7) . ?
C40 C41 1.381(7) . ?
C41 C42 1.400(7) . ?
C41 C64 1.442(6) . ?
C42 C43 1.530(7) . ?
C43 C44 1.526(7) . ?
C43 C96 1.540(7) . ?
C43 C65 1.549(7) . ?
C44 C45 1.417(6) . ?
C45 C46 1.385(7) . ?
C45 C67 1.538(7) . ?
C46 C47 1.516(5) . ?
C47 C68 1.527(7) . ?
C47 C97 1.534(7) . ?
C47 C48 1.538(6) . ?
C48 C49 1.419(7) . ?
C49 C50 1.408(7) . ?
C49 C70 1.519(7) . ?
C50 C51 1.371(7) . ?
C50 C73 1.502(7) . ?
C51 C52 1.468(7) . ?
C52 C53 1.466(7) . ?
C53 C74 1.505(7) . ?
C53 C54 1.514(7) . ?
C53 C98 1.565(7) . ?
C54 C55 1.525(8) . ?
C55 C75 1.521(7) . ?
C55 C56 1.524(7) . ?
C55 C99 1.581(7) . ?
C56 C57 1.405(8) . ?
C57 C58 1.388(7) . ?
C57 C77 1.534(7) . ?
C58 C59 1.513(8) . ?
C59 C78 1.546(7) . ?
C59 C60 1.551(7) . ?
C59 C100 1.554(9) . ?
C60 C61 1.394(8) . ?
C61 C62 1.426(7) . ?
C61 C80 1.512(7) . ?
C62 C63 1.461(8) . ?
C63 C64 1.419(7) . ?
C63 C82 1.430(6) . ?
C64 C65 1.399(7) . ?
C65 C66 1.394(6) . ?
C66 C83 1.410(7) . ?
C66 C67 1.517(7) . ?
C67 C68 1.547(6) . ?
C67 C101 1.573(7) . ?
C68 C69 1.318(7) . ?
C69 C84 1.521(7) . ?
C69 C70 1.536(6) . ?
C70 C71 1.526(7) . ?
C70 C102 1.569(6) . ?
C71 C85 1.331(7) . ?
C71 C72 1.455(7) . ?
C72 C88 1.411(7) . ?
C72 C73 1.415(7) . ?
C73 C74 1.403(7) . ?
C74 C75 1.389(8) . ?
C75 C76 1.389(7) . ?
C76 C88 1.392(7) . ?
C76 C77 1.527(7) . ?
C77 C78 1.535(7) . ?
C77 C103 1.578(7) . ?
C78 C79 1.299(8) . ?
C79 C87 1.528(7) . ?
C79 C80 1.547(7) . ?
C80 C81 1.481(8) . ?
C80 C104 1.560(8) . ?
C81 C86 1.356(6) . ?
C81 C82 1.459(7) . ?
C82 C83 1.399(7) . ?
C83 C84 1.555(6) . ?
C84 C85 1.509(7) . ?
C84 C105 1.521(7) . ?
C85 C86 1.405(7) . ?
C86 C87 1.497(7) . ?
C87 C88 1.542(7) . ?
C87 C106 1.570(7) . ?
C107 C113 1.38(3) . ?
C107 C108 1.39(3) . ?
C107 C114 1.76(4) . ?
C107 C112 1.90(4) . ?
C108 C109 1.60(3) . ?
C109 C120 1.49(4) . ?
C109 C116 1.63(3) . ?
C109 C110 1.70(3) . ?
C110 C111 1.39(4) . ?
C110 C120 1.78(5) . ?
C111 C112 1.08(4) . ?
C112 C115 1.22(4) . ?
C112 C114 2.01(5) . ?
C113 C114 1.39(5) . ?
C114 C115 1.58(5) . ?
C116 C117 1.46(4) . ?
C117 C121 1.40(3) . ?
C117 C118 1.48(4) . ?
C118 C119 1.39(4) . ?
C118 C122 1.60(4) . ?
C118 C127 1.61(4) . ?
C118 C126 1.72(4) . ?
C118 C125 1.98(3) . ?
C119 C120 1.51(5) . ?
C119 C126 1.82(4) . ?
C122 C127 1.07(3) . ?
C122 C123 1.49(4) . ?
C122 C126 2.00(4) . ?
C123 C124 1.43(4) . ?
C124 C125 1.46(3) . ?
C124 C128 1.70(6) . ?
C125 C126 1.45(3) . ?
C125 C129 1.52(4) . ?
C126 C127 1.20(3) . ?
