#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014419.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_7014419
loop_
_publ_author_name
'Ovchinnikova, Natalia S.'
'Goryunkov, Alexey A.'
'Khavrel, Pavel A.'
'Belov, Nikita M.'
'Apenova, Marina G.'
'Ioffe, Ilya N.'
'Yurovskaya, Marina A.'
'Troyanov, Sergey I.'
'Sidorov, Lev N.'
'Kemnitz, Erhard'
_publ_section_title
;
 Unexpected fullerene dimerization via [5,6]-bond upon
 functionalization of C(s)-C70(CF3)8 by the Bingel reaction.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              959
_journal_page_last               965
_journal_paper_doi               10.1039/c0dt00777c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C190.82 H33.88 Cl6.94 F48 O8'
_chemical_formula_weight         3611.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.450(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1250(10)
_cell_length_b                   27.043(3)
_cell_length_c                   15.128(2)
_cell_measurement_reflns_used    45000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     6645.8(12)
_computing_cell_refinement       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 0.992
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.1, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            90591
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.78
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3586
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         14217
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2327
_reflns_number_gt                7496
_reflns_number_total             14217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00777C.TXT
_cod_data_source_block           bg9r2p3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.70375(19) 0.42497(10) 0.56141(18) 0.0407(7) Uani 1 1 d . . .
F2 F 0.78271(19) 0.45866(12) 0.49165(19) 0.0469(8) Uani 1 1 d . . .
F3 F 0.65679(19) 0.48163(11) 0.45985(17) 0.0425(7) Uani 1 1 d . . .
F4 F 0.8247(2) 0.37981(10) 0.85377(19) 0.0414(7) Uani 1 1 d . . .
F5 F 0.80099(19) 0.38630(10) 0.70610(18) 0.0393(7) Uani 1 1 d . . .
F6 F 0.7007(2) 0.38639(11) 0.7628(2) 0.0533(8) Uani 1 1 d . . .
F7 F 0.5128(2) 0.62674(12) 0.43747(18) 0.0484(8) Uani 1 1 d . . .
F8 F 0.48848(19) 0.55557(12) 0.4836(2) 0.0495(8) Uani 1 1 d . . .
F9 F 0.5705(2) 0.56263(15) 0.40509(19) 0.0603(10) Uani 1 1 d . . .
F10 F 0.41680(18) 0.58060(12) 0.6940(2) 0.0465(8) Uani 1 1 d . . .
F11 F 0.43504(18) 0.62069(12) 0.57961(18) 0.0448(7) Uani 1 1 d . . .
F12 F 0.43142(19) 0.66005(13) 0.7005(2) 0.0570(9) Uani 1 1 d . . .
C75 C 0.5637(3) 0.74016(19) 0.8476(3) 0.0359(12) Uani 1 1 d D . .
F13 F 0.5879(7) 0.7664(3) 0.9251(4) 0.037(2) Uani 0.65 1 d PD . .
F14 F 0.4923(3) 0.7187(3) 0.8463(4) 0.0424(16) Uani 0.65 1 d PD . .
F15 F 0.5422(5) 0.7703(3) 0.7741(4) 0.055(2) Uani 0.65 1 d PD . .
F13A F 0.5744(13) 0.7505(7) 0.9361(6) 0.045(5) Uani 0.35 1 d PD . .
F14A F 0.4859(6) 0.7307(6) 0.8031(9) 0.067(5) Uani 0.35 1 d PD . .
F15A F 0.5792(9) 0.7827(4) 0.8086(9) 0.062(4) Uani 0.35 1 d PD . .
F16 F 1.04205(18) 0.62288(10) 1.20278(16) 0.0354(6) Uani 1 1 d . . .
F17 F 0.96572(19) 0.68590(11) 1.20259(16) 0.0437(8) Uani 1 1 d . . .
F18 F 1.06680(18) 0.69190(10) 1.14728(17) 0.0389(7) Uani 1 1 d . . .
F19 F 1.01295(18) 0.76564(10) 1.04758(16) 0.0380(7) Uani 1 1 d . . .
F20 F 0.9443(2) 0.80828(10) 0.9317(2) 0.0509(8) Uani 1 1 d . . .
F21 F 1.0543(2) 0.77150(12) 0.9286(2) 0.0489(8) Uani 1 1 d . . .
C78 C 0.7426(3) 0.80795(18) 0.7901(3) 0.0315(11) Uani 1 1 d D . .
F22 F 0.8065(4) 0.8347(2) 0.8390(4) 0.0471(15) Uani 0.65 1 d PD . .
F23 F 0.6844(4) 0.8163(2) 0.8315(4) 0.0376(14) Uani 0.65 1 d PD . .
F24 F 0.7134(6) 0.8249(5) 0.7048(4) 0.040(2) Uani 0.65 1 d PD . .
F22A F 0.8099(5) 0.8346(3) 0.7864(9) 0.049(3) Uani 0.35 1 d PD . .
F23A F 0.7222(8) 0.8269(4) 0.8581(6) 0.047(3) Uani 0.35 1 d PDU . .
F24A F 0.6883(9) 0.8196(9) 0.7090(7) 0.033(4) Uani 0.35 1 d PD . .
O1 O 1.0670(2) 0.53831(13) 0.5887(2) 0.0389(8) Uani 1 1 d . . .
O2 O 1.0118(2) 0.59860(12) 0.4862(2) 0.0385(9) Uani 1 1 d . . .
O3 O 1.1163(2) 0.68237(12) 0.7318(2) 0.0353(8) Uani 1 1 d . A .
C1 C 0.7484(3) 0.50807(17) 0.6036(3) 0.0272(10) Uani 1 1 d . . .
C2 C 0.6856(3) 0.51281(16) 0.6556(3) 0.0267(10) Uani 1 1 d . . .
C3 C 0.7007(3) 0.48519(17) 0.7371(3) 0.0285(10) Uani 1 1 d . . .
C4 C 0.7830(3) 0.45895(17) 0.7902(3) 0.0299(10) Uani 1 1 d . . .
C5 C 0.8532(3) 0.48343(16) 0.7653(3) 0.0266(10) Uani 1 1 d . . .
C6 C 0.8360(3) 0.50137(16) 0.6742(3) 0.0260(10) Uani 1 1 d . . .
C7 C 0.8903(3) 0.53444(16) 0.6513(3) 0.0236(9) Uani 1 1 d . . .
C8 C 0.8439(3) 0.56818(16) 0.5783(2) 0.0244(9) Uani 1 1 d . . .
C9 C 0.7598(3) 0.55663(17) 0.5585(2) 0.0265(10) Uani 1 1 d . . .
C10 C 0.7014(3) 0.59405(17) 0.5401(3) 0.0274(10) Uani 1 1 d . . .
C11 C 0.6207(3) 0.59080(17) 0.5622(3) 0.0268(10) Uani 1 1 d . . .
C12 C 0.6253(3) 0.55109(17) 0.6366(3) 0.0270(10) Uani 1 1 d . . .
C13 C 0.5836(3) 0.56134(17) 0.6998(3) 0.0287(10) Uani 1 1 d . . .
C14 C 0.6000(3) 0.53211(18) 0.7824(3) 0.0304(11) Uani 1 1 d . . .
C15 C 0.6577(3) 0.49481(17) 0.8002(3) 0.0292(10) Uani 1 1 d . . .
C16 C 0.7102(3) 0.48504(18) 0.8945(3) 0.0317(11) Uani 1 1 d . . .
C17 C 0.7892(3) 0.47062(16) 0.8916(3) 0.0286(10) Uani 1 1 d . . .
C18 C 0.8587(3) 0.48576(16) 0.9577(3) 0.0272(10) Uani 1 1 d . . .
C19 C 0.9398(3) 0.49388(17) 0.9389(3) 0.0289(10) Uani 1 1 d . . .
C20 C 0.9250(3) 0.50076(16) 0.8362(3) 0.0239(9) Uani 1 1 d . . .
C21 C 0.9752(3) 0.53496(15) 0.8119(2) 0.0205(9) Uani 1 1 d . . .
C22 C 0.9617(3) 0.54963(15) 0.7191(3) 0.0219(9) Uani 1 1 d . . .
C23 C 1.0003(3) 0.59844(16) 0.7177(3) 0.0229(9) Uani 1 1 d . . .
C24 C 0.9499(3) 0.63589(16) 0.6384(3) 0.0238(9) Uani 1 1 d . . .
C25 C 0.8706(3) 0.61665(16) 0.5755(2) 0.0237(9) Uani 1 1 d . . .
C26 C 0.8110(3) 0.65505(16) 0.5606(2) 0.0236(9) Uani 1 1 d . . .
C27 C 0.7285(3) 0.64367(16) 0.5438(2) 0.0238(9) Uani 1 1 d . . .
C28 C 0.6800(3) 0.67299(16) 0.5863(2) 0.0238(9) Uani 1 1 d . . .
C29 C 0.6211(3) 0.64289(17) 0.6077(3) 0.0264(10) Uani 1 1 d . . .
C30 C 0.5974(3) 0.65296(18) 0.6857(3) 0.0273(10) Uani 1 1 d . . .
C31 C 0.5500(3) 0.61255(18) 0.7168(3) 0.0291(10) Uani 1 1 d . . .
C32 C 0.5719(3) 0.61158(19) 0.8235(3) 0.0300(10) Uani 1 1 d . . .
C33 C 0.5909(3) 0.56215(19) 0.8580(3) 0.0332(11) Uani 1 1 d . . .
C34 C 0.6408(3) 0.55263(19) 0.9486(3) 0.0329(11) Uani 1 1 d . . .
C35 C 0.7012(3) 0.51358(18) 0.9681(3) 0.0321(11) Uani 1 1 d . . .
C36 C 0.7756(3) 0.53022(17) 1.0375(3) 0.0304(11) Uani 1 1 d . . .
C37 C 0.8515(3) 0.51784(17) 1.0307(3) 0.0304(11) Uani 1 1 d . . .
C38 C 0.9176(3) 0.55290(16) 1.0532(3) 0.0270(10) Uani 1 1 d . . .
C39 C 0.9806(3) 0.54053(17) 1.0055(3) 0.0281(10) Uani 1 1 d . . .
C40 C 0.9997(3) 0.58573(16) 0.9579(3) 0.0231(9) Uani 1 1 d . . .
C41 C 1.0128(3) 0.57741(16) 0.8722(3) 0.0230(9) Uani 1 1 d . . .
C42 C 1.0211(3) 0.61656(15) 0.8150(3) 0.0212(9) Uani 1 1 d . . .
C43 C 1.0046(3) 0.66413(16) 0.8375(3) 0.0225(9) Uani 1 1 d . . .
C44 C 0.9583(3) 0.69845(15) 0.7655(3) 0.0203(9) Uani 1 1 d . . .
C45 C 0.9299(3) 0.68422(16) 0.6725(3) 0.0230(9) Uani 1 1 d . . .
C46 C 0.8482(3) 0.69685(16) 0.6197(3) 0.0235(9) Uani 1 1 d . . .
C47 C 0.7996(3) 0.72488(15) 0.6597(3) 0.0231(9) Uani 1 1 d . . .
C48 C 0.7147(3) 0.71263(16) 0.6429(3) 0.0241(9) Uani 1 1 d . . .
C49 C 0.6915(3) 0.72313(16) 0.7226(3) 0.0258(10) Uani 1 1 d . . .
C50 C 0.6330(3) 0.69415(17) 0.7440(3) 0.0262(10) Uani 1 1 d . . .
C51 C 0.6270(3) 0.70039(18) 0.8427(3) 0.0293(10) Uani 1 1 d . . .
C52 C 0.6057(3) 0.65068(18) 0.8799(3) 0.0277(10) Uani 1 1 d . . .
C53 C 0.6603(3) 0.64184(19) 0.9714(3) 0.0315(11) Uani 1 1 d . . .
C54 C 0.6766(3) 0.59396(18) 1.0070(3) 0.0325(11) Uani 1 1 d . . .
C55 C 0.7595(3) 0.58000(18) 1.0621(3) 0.0304(11) Uani 1 1 d . . .
C56 C 0.8229(3) 0.61433(17) 1.0785(3) 0.0286(10) Uani 1 1 d . . .
C57 C 0.9016(3) 0.60023(17) 1.0760(3) 0.0299(11) Uani 1 1 d . . .
C58 C 0.9469(3) 0.64613(17) 1.0578(3) 0.0266(10) Uani 1 1 d . . .
C59 C 0.9863(3) 0.63504(16) 0.9827(3) 0.0238(9) Uani 1 1 d . . .
C60 C 0.9872(3) 0.67355(15) 0.9212(3) 0.0224(9) Uani 1 1 d . . .
C61 C 0.9365(3) 0.72210(16) 0.9106(3) 0.0242(9) Uani 1 1 d . . .
C62 C 0.9093(3) 0.72858(15) 0.8043(3) 0.0224(9) Uani 1 1 d . . .
C63 C 0.8322(3) 0.74257(15) 0.7529(3) 0.0232(9) Uani 1 1 d . . .
C64 C 0.7621(3) 0.75200(16) 0.7929(3) 0.0245(9) Uani 1 1 d . . .
C65 C 0.7805(3) 0.72857(15) 0.8898(3) 0.0241(9) Uani 1 1 d . . .
C66 C 0.7142(3) 0.70976(17) 0.9117(3) 0.0262(10) Uani 1 1 d . . .
C67 C 0.7269(3) 0.67709(17) 0.9888(3) 0.0277(10) Uani 1 1 d . . .
C68 C 0.8055(3) 0.66362(17) 1.0414(3) 0.0268(10) Uani 1 1 d . . .
C69 C 0.8738(3) 0.68202(16) 1.0191(3) 0.0259(10) Uani 1 1 d . . .
C70 C 0.8626(3) 0.71430(16) 0.9440(3) 0.0249(9) Uani 1 1 d . . .
C71 C 0.7235(3) 0.46710(18) 0.5287(3) 0.0320(11) Uani 1 1 d . . .
C72 C 0.7778(3) 0.40230(18) 0.7774(3) 0.0340(11) Uani 1 1 d . . .
C73 C 0.5465(3) 0.58334(19) 0.4720(3) 0.0335(11) Uani 1 1 d . . .
C74 C 0.4576(3) 0.6184(2) 0.6725(3) 0.0365(12) Uani 1 1 d . . .
C76 C 1.0070(3) 0.66252(18) 1.1528(3) 0.0305(11) Uani 1 1 d . . .
C77 C 0.9885(3) 0.76720(17) 0.9554(3) 0.0288(10) Uani 1 1 d . . .
C79 C 1.0343(3) 0.61677(16) 0.6426(3) 0.0238(9) Uani 1 1 d . A .
C80 C 1.0396(3) 0.57913(18) 0.5693(3) 0.0275(10) Uani 1 1 d . . .
C81 C 1.0196(4) 0.5698(2) 0.4081(3) 0.0405(13) Uani 1 1 d . . .
H81A H 1.0312 0.5348 0.4266 0.049 Uiso 1 1 calc R . .
H81B H 1.0655 0.5828 0.3882 0.049 Uiso 1 1 calc R . .
C82 C 0.9406(4) 0.5738(2) 0.3301(3) 0.0452(13) Uani 1 1 d . . .
H82A H 0.8948 0.5640 0.3522 0.054 Uiso 1 1 calc R . .
H82B H 0.9424 0.5519 0.2791 0.054 Uiso 1 1 calc R . .
H82C H 0.9325 0.6080 0.3078 0.054 Uiso 1 1 calc R . .
C83 C 1.1056(3) 0.65240(17) 0.6715(3) 0.0267(10) Uani 1 1 d . . .
O4 O 1.1541(3) 0.64545(17) 0.6206(3) 0.0596(16) Uani 0.454(12) 1 d P A 1
C84 C 1.2423(10) 0.6647(8) 0.6622(14) 0.053(5) Uani 0.454(12) 1 d P A 1
H84A H 1.2819 0.6442 0.6428 0.064 Uiso 0.454(12) 1 calc PR A 1
H84B H 1.2592 0.6659 0.7311 0.064 Uiso 0.454(12) 1 calc PR A 1
C85 C 1.2346(9) 0.7193(8) 0.6182(11) 0.080(7) Uani 0.454(12) 1 d P A 1
H85A H 1.2090 0.7173 0.5505 0.120 Uiso 0.454(12) 1 calc PR A 1
H85B H 1.2896 0.7340 0.6325 0.120 Uiso 0.454(12) 1 calc PR A 1
H85C H 1.2006 0.7399 0.6448 0.120 Uiso 0.454(12) 1 calc PR A 1
O4A O 1.1541(3) 0.64545(17) 0.6206(3) 0.0596(16) Uani 0.55 1 d P A 2
C84A C 1.2191(10) 0.6834(6) 0.6305(11) 0.050(4) Uani 0.546(12) 1 d P A 2
H84C H 1.1961 0.7170 0.6310 0.059 Uiso 0.546(12) 1 calc PR A 2
H84D H 1.2645 0.6784 0.6895 0.059 Uiso 0.546(12) 1 calc PR A 2
C85A C 1.2494(8) 0.6778(6) 0.5509(9) 0.072(4) Uani 0.546(12) 1 d P A 2
H85D H 1.2761 0.6455 0.5541 0.108 Uiso 0.546(12) 1 calc PR A 2
H85E H 1.2892 0.7041 0.5522 0.108 Uiso 0.546(12) 1 calc PR A 2
H85F H 1.2031 0.6801 0.4929 0.108 Uiso 0.546(12) 1 calc PR A 2
Cl1 Cl 0.76584(18) 0.41907(10) 0.17458(19) 0.0891(8) Uani 0.80 1 d P . .
Cl2 Cl 0.58178(15) 0.43420(11) 0.05439(16) 0.0894(7) Uani 0.90 1 d P . .
Cl3 Cl 0.5388(6) 0.5503(5) 0.1452(6) 0.120(3) Uani 0.30 1 d P . .
C86 C 0.7129(6) 0.4678(3) 0.1988(6) 0.073(2) Uani 0.90 1 d P . .
C87 C 0.6524(19) 0.4235(12) 0.1126(18) 0.092(8) Uani 0.30 1 d PU . .
C88 C 0.6272(5) 0.4758(4) 0.1393(5) 0.080(2) Uani 1 1 d . . .
C89 C 0.5908(6) 0.5144(4) 0.1554(6) 0.071(2) Uani 0.90 1 d P . .
C90 C 0.6255(7) 0.5508(4) 0.2248(6) 0.075(3) Uani 0.80 1 d P . .
C91 C 0.7121(5) 0.5533(3) 0.2943(5) 0.0573(18) Uani 1 1 d . . .
C92 C 0.7491(7) 0.4984(5) 0.2660(7) 0.068(3) Uani 0.70 1 d P . .
C93 C 0.696(2) 0.5198(14) 0.254(2) 0.114(9) Uani 0.40 1 d PU . .
Cl4 Cl 0.4905(4) 0.2774(3) 0.9263(3) 0.176(3) Uani 0.59 1 d P . .
Cl5 Cl 0.5696(5) 0.3607(3) 0.8632(5) 0.179(3) Uani 0.59 1 d P . .
Cl6 Cl 0.7778(6) 0.3412(6) 1.0177(7) 0.143(5) Uani 0.29 1 d P . .
C94 C 0.5889(10) 0.2804(10) 0.9777(9) 0.076(6) Uani 0.44 1 d P . .
C95 C 0.6236(13) 0.3186(10) 0.9519(15) 0.145(7) Uani 0.66 1 d PU . .
C96 C 0.6975(11) 0.3408(6) 0.9668(11) 0.114(5) Uani 0.74 1 d P . .
C97 C 0.7358(15) 0.3035(8) 1.0471(12) 0.125(7) Uani 0.59 1 d PU . .
C98 C 0.7327(10) 0.2688(6) 1.0939(9) 0.112(5) Uani 0.74 1 d P . .
C99 C 0.686(3) 0.2209(12) 1.119(3) 0.107(10) Uani 0.29 1 d PU . .
C100 C 0.6037(14) 0.2297(9) 1.0446(16) 0.106(6) Uani 0.51 1 d PU . .
C101 C 0.628(2) 0.2624(10) 1.032(2) 0.107(7) Uani 0.44 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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
F14A C75 F13 122.8(10) . . ?
F14A C75 F13A 110.7(11) . . ?
F13 C75 F13A 23.5(7) . . ?
F14A C75 F15 74.0(8) . . ?
F13 C75 F15 109.9(6) . . ?
F13A C75 F15 128.9(10) . . ?
F14A C75 F14 30.8(6) . . ?
F13 C75 F14 105.7(6) . . ?
F13A C75 F14 86.5(9) . . ?
F15 C75 F14 103.9(6) . . ?
F14A C75 F15A 104.4(9) . . ?
F13 C75 F15A 83.2(8) . . ?
F13A C75 F15A 106.1(9) . . ?
F15 C75 F15A 32.9(5) . . ?
F14 C75 F15A 131.3(8) . . ?
F14A C75 C51 116.9(8) . . ?
F13 C75 C51 112.8(6) . . ?
F13A C75 C51 108.7(11) . . ?
F15 C75 C51 113.5(5) . . ?
F14 C75 C51 110.3(5) . . ?
F15A C75 C51 109.5(7) . . ?
F13A F13 C75 78.5(11) . . ?
F13A F13 F15A 126.6(13) . . ?
C75 F13 F15A 49.3(5) . . ?
F14A F14 C75 71.8(8) . . ?
F15A F15 C75 75.5(7) . . ?
F15A F15 F14A 123.7(10) . . ?
C75 F15 F14A 52.5(5) . . ?
F13 F13A C75 78.0(10) . . ?
F14 F14A C75 77.4(7) . . ?
F14 F14A F15 129.4(10) . . ?
C75 F14A F15 53.6(5) . . ?
F15 F15A C75 71.7(7) . . ?
F15 F15A F13 111.0(10) . . ?
C75 F15A F13 47.5(4) . . ?
F23A C78 F24 122.0(10) . . ?
F23A C78 F24A 110.9(11) . . ?
F24 C78 F24A 20.8(9) . . ?
F23A C78 F22 73.9(7) . . ?
F24 C78 F22 110.5(7) . . ?
F24A C78 F22 127.0(10) . . ?
F23A C78 F23 30.8(5) . . ?
F24 C78 F23 106.9(6) . . ?
F24A C78 F23 89.2(9) . . ?
F22 C78 F23 104.5(5) . . ?
F23A C78 F22A 105.4(8) . . ?
F24 C78 F22A 80.8(8) . . ?
F24A C78 F22A 100.9(9) . . ?
F22 C78 F22A 35.1(4) . . ?
F23 C78 F22A 132.9(6) . . ?
F23A C78 C64 118.4(7) . . ?
F24 C78 C64 112.3(7) . . ?
F24A C78 C64 110.0(12) . . ?
F22 C78 C64 112.6(4) . . ?
F23 C78 C64 109.6(4) . . ?
F22A C78 C64 109.7(5) . . ?
F22A F22 C78 75.8(6) . . ?
F22A F22 F23A 122.0(8) . . ?
C78 F22 F23A 52.1(4) . . ?
F23A F23 C78 69.7(7) . . ?
C78 F24 F22A 51.2(5) . . ?
F22 F22A C78 69.1(6) . . ?
F22 F22A F24 110.4(8) . . ?
C78 F22A F24 48.0(5) . . ?
F23 F23A C78 79.5(7) . . ?
F23 F23A F22 132.9(8) . . ?
C78 F23A F22 54.0(5) . . ?
C80 O2 C81 117.8(4) . . ?
C9 C1 C2 111.7(4) . . ?
C9 C1 C71 109.5(3) . . ?
C2 C1 C71 111.2(4) . . ?
C9 C1 C6 100.2(4) . . ?
C2 C1 C6 109.9(3) . . ?
C71 C1 C6 113.8(4) . . ?
C3 C2 C12 119.2(4) . . ?
C3 C2 C1 116.5(4) . . ?
C12 C2 C1 122.7(4) . . ?
C2 C3 C15 120.8(4) . . ?
C2 C3 C4 125.9(4) . . ?
C15 C3 C4 108.5(4) . . ?
C5 C4 C17 110.4(4) . . ?
C5 C4 C72 114.8(4) . . ?
C17 C4 C72 108.2(4) . . ?
C5 C4 C3 109.4(4) . . ?
C17 C4 C3 100.8(4) . . ?
C72 C4 C3 112.4(4) . . ?
C6 C5 C20 119.1(4) . . ?
C6 C5 C4 117.2(4) . . ?
C20 C5 C4 121.1(4) . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 C1 125.0(4) . . ?
C7 C6 C1 109.0(4) . . ?
C22 C7 C6 120.2(4) . . ?
C22 C7 C8 121.1(4) . . ?
C6 C7 C8 109.8(4) . . ?
C25 C8 C9 121.6(4) . . ?
C25 C8 C7 120.4(4) . . ?
C9 C8 C7 107.3(4) . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 C1 122.2(4) . . ?
C8 C9 C1 111.3(4) . . ?
C9 C10 C27 118.5(4) . . ?
C9 C10 C11 124.1(4) . . ?
C27 C10 C11 110.8(4) . . ?
C10 C11 C12 111.1(4) . . ?
C10 C11 C73 111.2(3) . . ?
C12 C11 C73 112.9(4) . . ?
C10 C11 C29 99.6(4) . . ?
C12 C11 C29 108.3(3) . . ?
C73 C11 C29 113.0(4) . . ?
C13 C12 C2 120.1(4) . . ?
C13 C12 C11 116.5(4) . . ?
C2 C12 C11 121.3(4) . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 C31 126.1(4) . . ?
C14 C13 C31 109.3(4) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 C33 120.3(4) . . ?
C13 C14 C33 109.8(4) . . ?
C14 C15 C3 120.1(4) . . ?
C14 C15 C16 120.6(4) . . ?
C3 C15 C16 109.9(4) . . ?
C35 C16 C17 121.3(4) . . ?
C35 C16 C15 119.4(5) . . ?
C17 C16 C15 108.7(4) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 C4 124.4(4) . . ?
C16 C17 C4 108.7(4) . . ?
C17 C18 C37 118.7(5) . . ?
C17 C18 C19 123.3(4) . . ?
C37 C18 C19 111.2(4) . . ?
C20 C19 C18 110.2(4) . . ?
C20 C19 C39 116.3(4) . . ?
C18 C19 C39 103.6(3) . . ?
C20 C19 C39 116.0(4) . 3_767 ?
C18 C19 C39 118.8(3) . 3_767 ?
C39 C19 C39 89.9(3) . 3_767 ?
C21 C20 C5 118.5(3) . . ?
C21 C20 C19 116.0(4) . . ?
C5 C20 C19 123.9(4) . . ?
C20 C21 C22 122.1(4) . . ?
C20 C21 C41 122.6(3) . . ?
C22 C21 C41 107.4(3) . . ?
C7 C22 C21 118.9(4) . . ?
C7 C22 C23 123.2(4) . . ?
C21 C22 C23 109.4(3) . . ?
C22 C23 C42 104.4(3) . . ?
C22 C23 C79 125.6(3) . . ?
C42 C23 C79 127.5(4) . . ?
C22 C23 C24 116.0(3) . . ?
C42 C23 C24 116.0(4) . . ?
C79 C23 C24 58.3(3) . . ?
C45 C24 C25 105.4(4) . . ?
C45 C24 C79 127.4(4) . . ?
C25 C24 C79 125.0(4) . . ?
C45 C24 C23 115.3(3) . . ?
C25 C24 C23 115.2(3) . . ?
C79 C24 C23 58.1(3) . . ?
C8 C25 C26 117.8(4) . . ?
C8 C25 C24 123.5(4) . . ?
C26 C25 C24 108.1(4) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 C46 120.5(4) . . ?
C25 C26 C46 108.4(4) . . ?
C26 C27 C10 121.3(4) . . ?
C26 C27 C28 119.6(4) . . ?
C10 C27 C28 108.1(4) . . ?
C48 C28 C29 120.2(4) . . ?
C48 C28 C27 120.5(4) . . ?
C29 C28 C27 109.9(4) . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 C11 125.9(4) . . ?
C28 C29 C11 108.8(4) . . ?
C29 C30 C50 119.5(4) . . ?
C29 C30 C31 116.7(4) . . ?
C50 C30 C31 122.3(4) . . ?
C74 C31 C30 111.8(4) . . ?
C74 C31 C32 109.8(4) . . ?
C30 C31 C32 111.1(4) . . ?
C74 C31 C13 114.1(4) . . ?
C30 C31 C13 109.2(4) . . ?
C32 C31 C13 100.3(4) . . ?
C52 C32 C33 119.4(4) . . ?
C52 C32 C31 123.8(4) . . ?
C33 C32 C31 110.5(4) . . ?
C34 C33 C32 121.9(4) . . ?
C34 C33 C14 119.2(5) . . ?
C32 C33 C14 107.6(4) . . ?
C33 C34 C54 118.1(4) . . ?
C33 C34 C35 121.0(4) . . ?
C54 C34 C35 107.9(4) . . ?
C16 C35 C34 119.5(4) . . ?
C16 C35 C36 117.0(5) . . ?
C34 C35 C36 109.4(4) . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 C55 120.4(4) . . ?
C35 C36 C55 106.3(4) . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 C18 121.0(4) . . ?
C38 C37 C18 109.2(4) . . ?
C57 C38 C37 118.1(5) . . ?
C57 C38 C39 123.6(4) . . ?
C37 C38 C39 111.7(4) . . ?
C40 C39 C38 110.1(4) . . ?
C40 C39 C19 116.7(3) . . ?
C38 C39 C19 103.6(4) . . ?
C40 C39 C19 115.7(4) . 3_767 ?
C38 C39 C19 118.9(3) . 3_767 ?
C19 C39 C19 90.1(3) . 3_767 ?
C41 C40 C59 118.7(4) . . ?
C41 C40 C39 115.7(4) . . ?
C59 C40 C39 123.9(4) . . ?
C40 C41 C42 121.7(4) . . ?
C40 C41 C21 121.9(4) . . ?
C42 C41 C21 108.3(3) . . ?
C43 C42 C41 118.9(4) . . ?
C43 C42 C23 123.2(4) . . ?
C41 C42 C23 108.9(4) . . ?
C42 C43 C60 120.3(4) . . ?
C42 C43 C44 120.9(3) . . ?
C60 C43 C44 109.6(4) . . ?
C45 C44 C62 120.9(4) . . ?
C45 C44 C43 120.8(4) . . ?
C62 C44 C43 108.0(3) . . ?
C44 C45 C46 118.1(4) . . ?
C44 C45 C24 123.4(4) . . ?
C46 C45 C24 108.2(4) . . ?
C47 C46 C45 120.2(4) . . ?
C47 C46 C26 118.8(4) . . ?
C45 C46 C26 108.7(4) . . ?
C46 C47 C63 120.7(4) . . ?
C46 C47 C48 120.5(4) . . ?
C63 C47 C48 108.0(4) . . ?
C28 C48 C49 120.2(4) . . ?
C28 C48 C47 120.1(4) . . ?
C49 C48 C47 110.2(4) . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 C64 126.1(4) . . ?
C48 C49 C64 108.7(4) . . ?
C49 C50 C30 119.6(4) . . ?
C49 C50 C51 116.1(4) . . ?
C30 C50 C51 122.4(4) . . ?
C50 C51 C75 112.7(4) . . ?
C50 C51 C52 110.7(4) . . ?
C75 C51 C52 109.8(4) . . ?
C50 C51 C66 108.9(4) . . ?
C75 C51 C66 113.3(4) . . ?
C52 C51 C66 100.7(4) . . ?
C32 C52 C53 119.7(4) . . ?
C32 C52 C51 123.2(4) . . ?
C53 C52 C51 110.0(4) . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 C67 119.4(4) . . ?
C52 C53 C67 107.7(4) . . ?
C53 C54 C34 119.4(4) . . ?
C53 C54 C55 120.2(4) . . ?
C34 C54 C55 107.4(4) . . ?
C56 C55 C36 117.8(4) . . ?
C56 C55 C54 119.7(4) . . ?
C36 C55 C54 109.0(4) . . ?
C55 C56 C57 120.9(4) . . ?
C55 C56 C68 119.7(4) . . ?
C57 C56 C68 108.7(4) . . ?
C38 C57 C56 121.6(5) . . ?
C38 C57 C58 123.8(4) . . ?
C56 C57 C58 109.1(4) . . ?
C59 C58 C57 110.0(4) . . ?
C59 C58 C76 115.3(4) . . ?
C57 C58 C76 106.9(3) . . ?
C59 C58 C69 109.7(3) . . ?
C57 C58 C69 100.5(4) . . ?
C76 C58 C69 113.2(4) . . ?
C60 C59 C40 119.1(3) . . ?
C60 C59 C58 116.7(4) . . ?
C40 C59 C58 121.8(4) . . ?
C59 C60 C43 120.7(4) . . ?
C59 C60 C61 125.1(4) . . ?
C43 C60 C61 109.2(3) . . ?
C70 C61 C77 113.0(3) . . ?
C70 C61 C62 110.8(4) . . ?
C77 C61 C62 108.2(3) . . ?
C70 C61 C60 110.2(3) . . ?
C77 C61 C60 113.5(4) . . ?
C62 C61 C60 100.3(3) . . ?
C63 C62 C44 121.1(4) . . ?
C63 C62 C61 123.4(4) . . ?
C44 C62 C61 110.1(4) . . ?
C62 C63 C47 118.6(4) . . ?
C62 C63 C64 124.3(3) . . ?
C47 C63 C64 109.8(4) . . ?
C63 C64 C65 111.1(4) . . ?
C63 C64 C49 100.6(3) . . ?
C65 C64 C49 109.2(4) . . ?
C63 C64 C78 110.0(4) . . ?
C65 C64 C78 114.0(3) . . ?
C49 C64 C78 111.1(4) . . ?
C66 C65 C70 119.7(4) . . ?
C66 C65 C64 116.5(4) . . ?
C70 C65 C64 121.6(4) . . ?
C65 C66 C67 120.2(4) . . ?
C65 C66 C51 126.3(4) . . ?
C67 C66 C51 108.3(4) . . ?
C68 C67 C66 120.3(4) . . ?
C68 C67 C53 120.1(4) . . ?
C66 C67 C53 110.7(4) . . ?
C67 C68 C69 120.2(4) . . ?
C67 C68 C56 120.8(4) . . ?
C69 C68 C56 109.7(4) . . ?
C70 C69 C68 120.4(4) . . ?
C70 C69 C58 125.9(4) . . ?
C68 C69 C58 108.8(4) . . ?
C69 C70 C65 119.2(4) . . ?
C69 C70 C61 116.3(4) . . ?
C65 C70 C61 122.7(4) . . ?
F2 C71 F1 109.2(4) . . ?
F2 C71 F3 107.5(4) . . ?
F1 C71 F3 106.6(4) . . ?
F2 C71 C1 111.3(4) . . ?
F1 C71 C1 112.7(3) . . ?
F3 C71 C1 109.3(4) . . ?
F4 C72 F5 107.6(4) . . ?
F4 C72 F6 106.8(4) . . ?
F5 C72 F6 107.0(4) . . ?
F4 C72 C4 110.5(4) . . ?
F5 C72 C4 113.8(4) . . ?
F6 C72 C4 110.8(4) . . ?
F8 C73 F9 107.0(4) . . ?
F8 C73 F7 107.7(4) . . ?
F9 C73 F7 105.8(4) . . ?
F8 C73 C11 113.7(4) . . ?
F9 C73 C11 111.1(4) . . ?
F7 C73 C11 111.1(4) . . ?
F12 C74 F11 106.4(4) . . ?
F12 C74 F10 108.3(4) . . ?
F11 C74 F10 107.0(4) . . ?
F12 C74 C31 110.9(4) . . ?
F11 C74 C31 112.5(4) . . ?
F10 C74 C31 111.4(4) . . ?
F18 C76 F16 107.4(4) . . ?
F18 C76 F17 108.0(4) . . ?
F16 C76 F17 106.4(3) . . ?
F18 C76 C58 114.6(4) . . ?
F16 C76 C58 110.1(4) . . ?
F17 C76 C58 110.1(4) . . ?
F21 C77 F19 108.0(4) . . ?
F21 C77 F20 108.2(4) . . ?
F19 C77 F20 105.9(4) . . ?
F21 C77 C61 111.5(4) . . ?
F19 C77 C61 112.7(4) . . ?
F20 C77 C61 110.2(4) . . ?
C83 C79 C23 117.4(3) . . ?
C83 C79 C24 117.9(4) . . ?
C23 C79 C24 63.6(3) . . ?
C83 C79 C80 114.0(4) . . ?
C23 C79 C80 116.8(4) . . ?
C24 C79 C80 118.2(4) . . ?
O1 C80 O2 127.1(4) . . ?
O1 C80 C79 122.9(4) . . ?
O2 C80 C79 110.0(4) . . ?
O2 C81 C82 108.1(4) . . ?
O3 C83 O4 125.1(4) . . ?
O3 C83 C79 124.8(4) . . ?
O4 C83 C79 110.1(4) . . ?
C83 O4 C84 115.7(9) . . ?
O4 C84 C85 101.6(11) . . ?
C86 Cl1 C87 61.3(11) . . ?
C87 Cl2 C88 61.6(16) . . ?
C89 Cl3 C90 58.2(7) . . ?
C92 C86 C88 121.1(10) . . ?
C92 C86 C93 37.5(11) . . ?
C88 C86 C93 83.7(13) . . ?
C92 C86 Cl1 120.3(9) . . ?
C88 C86 Cl1 118.5(8) . . ?
C93 C86 Cl1 157.8(14) . . ?
C92 C86 C87 172.5(13) . . ?
C88 C86 C87 55.4(11) . . ?
C93 C86 C87 138.1(17) . . ?
Cl1 C86 C87 63.9(11) . . ?
Cl2 C87 C88 72.4(17) . . ?
Cl2 C87 C86 123(2) . . ?
C88 C87 C86 50.7(11) . . ?
Cl2 C87 Cl1 164(2) . . ?
C88 C87 Cl1 104.8(17) . . ?
C86 C87 Cl1 54.7(9) . . ?
C89 C88 C86 117.1(9) . . ?
C89 C88 C87 167.4(14) . . ?
C86 C88 C87 73.9(12) . . ?
C89 C88 Cl2 123.4(7) . . ?
C86 C88 Cl2 119.5(8) . . ?
C87 C88 Cl2 46.0(10) . . ?
C88 C89 Cl3 161.8(10) . . ?
C88 C89 C90 126.1(9) . . ?
Cl3 C89 C90 71.4(9) . . ?
C88 C89 C93 79.4(14) . . ?
Cl3 C89 C93 118.1(16) . . ?
C90 C89 C93 46.8(14) . . ?
C89 C90 C93 86.5(18) . . ?
C89 C90 C91 128.9(9) . . ?
C93 C90 C91 42.7(15) . . ?
C89 C90 Cl3 50.4(7) . . ?
C93 C90 Cl3 136.9(19) . . ?
C91 C90 Cl3 174.5(7) . . ?
C93 C91 C90 63.8(19) . . ?
C93 C91 C92 34.8(18) . . ?
C90 C91 C92 98.3(7) . . ?
C93 C92 C86 93(2) . . ?
C93 C92 C91 36(2) . . ?
C86 C92 C91 128.4(9) . . ?
C92 C93 C91 109(3) . . ?
C92 C93 C90 172(3) . . ?
C91 C93 C90 74(2) . . ?
C92 C93 C86 50(2) . . ?
C91 C93 C86 157(3) . . ?
C90 C93 C86 126(2) . . ?
C92 C93 C89 130(3) . . ?
C91 C93 C89 120(3) . . ?
C90 C93 C89 46.7(11) . . ?
C86 C93 C89 79.7(17) . . ?
C96 Cl6 C97 69.0(12) . . ?
C101 C94 C95 112(3) . . ?
C101 C94 Cl4 134(3) . . ?
C95 C94 Cl4 113.4(18) . . ?
C101 C94 C100 35(2) . . ?
C95 C94 C100 145.9(19) . . ?
Cl4 C94 C100 100.7(15) . . ?
C94 C95 C96 142(2) . . ?
C94 C95 Cl5 123.5(17) . . ?
C96 C95 Cl5 94.4(19) . . ?
C94 C95 C101 28.9(13) . . ?
C96 C95 C101 113.3(19) . . ?
Cl5 C95 C101 152.3(18) . . ?
Cl6 C96 C95 146.1(18) . . ?
Cl6 C96 C97 57.1(13) . . ?
C95 C96 C97 89.0(16) . . ?
C98 C97 Cl6 153(2) . . ?
C98 C97 C96 153(2) . . ?
Cl6 C97 C96 53.9(10) . . ?
C97 C98 C99 152(2) . . ?
C97 C98 C101 89.4(19) . . ?
C99 C98 C101 63.1(17) . . ?
C100 C99 C98 96(2) . . ?
C100 C99 C101 35.1(13) . . ?
C98 C99 C101 61.6(16) . . ?
C101 C100 C99 86(3) . . ?
C101 C100 C94 34(2) . . ?
C99 C100 C94 120(2) . . ?
C94 C101 C100 111(4) . . ?
C94 C101 C98 134(3) . . ?
C100 C101 C98 113(3) . . ?
C94 C101 C99 169(3) . . ?
C100 C101 C99 59(3) . . ?
C98 C101 C99 55.3(19) . . ?
C94 C101 C95 39.0(17) . . ?
C100 C101 C95 149(3) . . ?
C98 C101 C95 95.1(15) . . ?
C99 C101 C95 150(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 C71 1.328(6) . ?
F2 C71 1.325(6) . ?
F3 C71 1.339(6) . ?
F4 C72 1.328(6) . ?
F5 C72 1.333(6) . ?
F6 C72 1.339(6) . ?
F7 C73 1.339(6) . ?
F8 C73 1.302(6) . ?
F9 C73 1.330(5) . ?
F10 C74 1.336(6) . ?
F11 C74 1.336(5) . ?
F12 C74 1.331(6) . ?
C75 F14A 1.313(9) . ?
C75 F13 1.320(6) . ?
C75 F13A 1.322(9) . ?
C75 F15 1.332(7) . ?
C75 F14 1.349(7) . ?
C75 F15A 1.358(9) . ?
C75 C51 1.544(7) . ?
F13 F13A 0.537(17) . ?
F13 F15A 1.778(13) . ?
F14 F14A 0.707(13) . ?
F15 F15A 0.761(12) . ?
F15 F14A 1.591(16) . ?
F16 C76 1.339(5) . ?
F17 C76 1.343(5) . ?
F18 C76 1.320(6) . ?
F19 C77 1.324(5) . ?
F20 C77 1.328(6) . ?
F21 C77 1.318(5) . ?
C78 F23A 1.292(8) . ?
C78 F24 1.310(7) . ?
C78 F24A 1.322(9) . ?
C78 F22 1.325(7) . ?
C78 F23 1.354(6) . ?
C78 F22A 1.375(9) . ?
C78 C64 1.547(6) . ?
F22 F22A 0.816(10) . ?
F22 F23A 1.574(14) . ?
F23 F23A 0.706(10) . ?
F24 F22A 1.742(13) . ?
O1 C80 1.199(6) . ?
O2 C80 1.306(5) . ?
O2 C81 1.455(5) . ?
O3 C83 1.191(5) . ?
C1 C9 1.521(6) . ?
C1 C2 1.526(6) . ?
C1 C71 1.545(6) . ?
C1 C6 1.552(6) . ?
C2 C3 1.393(6) . ?
C2 C12 1.426(7) . ?
C3 C15 1.403(6) . ?
C3 C4 1.555(7) . ?
C4 C5 1.520(7) . ?
C4 C17 1.537(6) . ?
C4 C72 1.543(7) . ?
C5 C6 1.401(6) . ?
C5 C20 1.430(6) . ?
C6 C7 1.410(6) . ?
C7 C22 1.386(6) . ?
C7 C8 1.459(6) . ?
C8 C25 1.393(6) . ?
C8 C9 1.410(7) . ?
C9 C10 1.387(7) . ?
C10 C27 1.415(7) . ?
C10 C11 1.524(7) . ?
C11 C12 1.540(6) . ?
C11 C73 1.555(6) . ?
C11 C29 1.567(6) . ?
C12 C13 1.391(6) . ?
C13 C14 1.429(6) . ?
C13 C31 1.552(7) . ?
C14 C15 1.378(7) . ?
C14 C33 1.452(6) . ?
C15 C16 1.450(6) . ?
C16 C35 1.404(7) . ?
C16 C17 1.421(7) . ?
C17 C18 1.353(7) . ?
C18 C37 1.440(6) . ?
C18 C19 1.519(7) . ?
C19 C20 1.505(5) . ?
C19 C39 1.627(6) . ?
C19 C39 1.644(7) 3_767 ?
C20 C21 1.389(6) . ?
C21 C22 1.407(5) . ?
C21 C41 1.481(6) . ?
C22 C23 1.479(6) . ?
C23 C42 1.484(5) . ?
C23 C79 1.514(5) . ?
C23 C24 1.598(6) . ?
C24 C45 1.484(6) . ?
C24 C25 1.485(6) . ?
C24 C79 1.517(6) . ?
C25 C26 1.423(6) . ?
C26 C27 1.388(6) . ?
C26 C46 1.457(6) . ?
C27 C28 1.439(6) . ?
C28 C48 1.383(6) . ?
C28 C29 1.411(6) . ?
C29 C30 1.391(6) . ?
C30 C50 1.431(6) . ?
C30 C31 1.521(7) . ?
C31 C74 1.519(7) . ?
C31 C32 1.538(6) . ?
C32 C52 1.367(7) . ?
C32 C33 1.435(7) . ?
C33 C34 1.391(7) . ?
C34 C54 1.435(7) . ?
C34 C35 1.441(7) . ?
C35 C36 1.443(7) . ?
C36 C37 1.378(7) . ?
C36 C55 1.446(7) . ?
C37 C38 1.432(7) . ?
C38 C57 1.375(6) . ?
C38 C39 1.513(6) . ?
C39 C40 1.506(6) . ?
C39 C19 1.644(7) 3_767 ?
C40 C41 1.402(5) . ?
C40 C59 1.423(6) . ?
C41 C42 1.403(6) . ?
C42 C43 1.382(6) . ?
C43 C60 1.414(5) . ?
C43 C44 1.459(6) . ?
C44 C45 1.390(5) . ?
C44 C62 1.423(6) . ?
C45 C46 1.416(6) . ?
C46 C47 1.397(6) . ?
C47 C63 1.424(6) . ?
C47 C48 1.435(6) . ?
C48 C49 1.411(6) . ?
C49 C50 1.389(7) . ?
C49 C64 1.545(6) . ?
C50 C51 1.540(5) . ?
C51 C52 1.544(7) . ?
C51 C66 1.548(7) . ?
C52 C53 1.424(6) . ?
C53 C54 1.396(7) . ?
C53 C67 1.445(7) . ?
C54 C55 1.451(7) . ?
C55 C56 1.390(7) . ?
C56 C57 1.413(7) . ?
C56 C68 1.440(7) . ?
C57 C58 1.533(7) . ?
C58 C59 1.525(6) . ?
C58 C76 1.544(6) . ?
C58 C69 1.545(7) . ?
C59 C60 1.400(6) . ?
C60 C61 1.554(6) . ?
C61 C70 1.518(6) . ?
C61 C77 1.535(6) . ?
C61 C62 1.536(5) . ?
C62 C63 1.357(6) . ?
C63 C64 1.528(6) . ?
C64 C65 1.535(5) . ?
C65 C66 1.377(7) . ?
C65 C70 1.438(7) . ?
C66 C67 1.424(6) . ?
C67 C68 1.379(7) . ?
C68 C69 1.406(7) . ?
C69 C70 1.397(6) . ?
C79 C83 1.509(7) . ?
C79 C80 1.529(6) . ?
C81 C82 1.491(8) . ?
C83 O4 1.313(6) . ?
O4 C84 1.532(18) . ?
C84 C85 1.61(3) . ?
C84A C85A 1.461(18) . ?
Cl1 C86 1.703(10) . ?
Cl1 C87 1.87(3) . ?
Cl2 C87 1.28(3) . ?
Cl2 C88 1.700(10) . ?
Cl3 C89 1.292(14) . ?
Cl3 C90 1.588(15) . ?
C86 C92 1.305(14) . ?
C86 C88 1.476(12) . ?
C86 C93 1.70(4) . ?
C86 C87 1.83(3) . ?
C87 C88 1.57(4) . ?
C88 C89 1.277(13) . ?
C89 C90 1.425(14) . ?
C89 C93 1.95(3) . ?
C90 C93 1.43(4) . ?
C90 C91 1.524(13) . ?
C91 C93 1.08(4) . ?
C91 C92 1.720(17) . ?
C92 C93 1.04(3) . ?
Cl4 C94 1.620(18) . ?
Cl5 C95 1.78(3) . ?
Cl6 C96 1.347(19) . ?
Cl6 C97 1.40(2) . ?
C94 C101 1.01(3) . ?
C94 C95 1.31(3) . ?
C94 C100 1.67(3) . ?
C95 C96 1.35(3) . ?
C95 C101 1.93(4) . ?
C96 C97 1.56(3) . ?
C97 C98 1.19(2) . ?
C98 C99 1.63(4) . ?
C98 C101 1.75(4) . ?
C99 C100 1.51(4) . ?
C99 C101 1.77(5) . ?
C100 C101 1.02(3) . ?
