#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:39:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178879 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/08/4110878.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_4110878
loop_
_publ_author_name
'Ivan E. Kareev'
'Natalia B. Shustova'
'Igor V. Kuvychko'
'Sergey F. Lebedkin'
'Susie M. Miller'
'Oren P. Anderson'
'Alexey A. Popov'
'Steven H. Strauss'
'Olga V. Boltalina'
_publ_section_title
;
 Thermally Stable Perfluoroalkylfullerenes with the
 Skew-Pentagonal-Pyramid Pattern: C60(C2F5)4O, C60(CF3)4O, and C60(CF3)6
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12268
_journal_page_last               12280
_journal_paper_doi               10.1021/ja063907r
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C64 F12 O, 0.5(C8 H10)'
_chemical_formula_sum            'C68 H5 F12 O'
_chemical_formula_weight         1065.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.1930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.2225(8)
_cell_length_b                   10.1706(3)
_cell_length_c                   20.1770(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      3.40
_cell_volume                     7529.2(3)
_computing_cell_refinement       'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_data_collection       'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_data_reduction        'APEX2, v. 2.0-2, Bruker AXS, 2006'
_computing_molecular_graphics    'SHELXTL, v. 6.14, Bruker AXS'
_computing_publication_material  'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_refinement  'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_solution    'SHELXTL, v. 6.14, Bruker AXS'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1537
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70537
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.9804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       'small plate'
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00049(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         5382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+14.3283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                3319
_reflns_number_total             5382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063907rsi20060604_083549.cif
_cod_data_source_block           ss145r_t90
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4110878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.17727(7) 0.6062(4) 0.80454(15) 0.0526(9) Uani 1 1 d .
C1 C 0.14576(10) 0.6749(5) 0.7531(2) 0.0431(11) Uani 1 1 d .
C2 C 0.11030(10) 0.6808(5) 0.7592(2) 0.0405(11) Uani 1 1 d .
C3 C 0.08442(10) 0.6920(4) 0.6914(2) 0.0382(10) Uani 1 1 d .
C4 C 0.10152(10) 0.6984(4) 0.63897(19) 0.0388(11) Uani 1 1 d .
C5 C 0.13817(10) 0.6897(5) 0.6752(2) 0.0409(11) Uani 1 1 d .
C6 C 0.16522(10) 0.7466(5) 0.6488(2) 0.0446(11) Uani 1 1 d .
C7 C 0.19223(10) 0.8378(5) 0.7078(2) 0.0500(13) Uani 1 1 d .
C8 C 0.19879(10) 0.8312(5) 0.7795(2) 0.0492(12) Uani 1 1 d .
C9 C 0.17755(10) 0.7449(5) 0.8082(2) 0.0462(12) Uani 1 1 d .
C10 C 0.17064(11) 0.8224(5) 0.8640(2) 0.0482(12) Uani 1 1 d .
C11 C 0.13814(11) 0.8209(5) 0.8702(2) 0.0478(12) Uani 1 1 d .
C12 C 0.10648(11) 0.7274(5) 0.8270(2) 0.0461(12) Uani 1 1 d .
C13 C 0.07431(11) 0.8243(5) 0.8045(2) 0.0454(12) Uani 1 1 d .
C14 C 0.04765(11) 0.8310(5) 0.7358(2) 0.0457(12) Uani 1 1 d .
C15 C 0.04599(10) 0.7425(5) 0.6725(2) 0.0412(11) Uani 1 1 d .
C16 C 0.03627(9) 0.8434(5) 0.6111(2) 0.0418(11) Uani 1 1 d .
C17 C 0.05217(10) 0.8488(5) 0.5627(2) 0.0426(11) Uani 1 1 d .
C18 C 0.08219(10) 0.7550(5) 0.56302(19) 0.0408(11) Uani 1 1 d .
C19 C 0.10845(11) 0.8512(5) 0.55049(19) 0.0411(11) Uani 1 1 d .
C20 C 0.14540(11) 0.8485(5) 0.5879(2) 0.0447(12) Uani 1 1 d .
C21 C 0.16559(11) 0.9685(5) 0.6039(2) 0.0481(12) Uani 1 1 d .
C22 C 0.19423(11) 0.9614(6) 0.6761(2) 0.0516(13) Uani 1 1 d .
C23 C 0.20470(11) 1.0759(6) 0.7187(2) 0.0530(13) Uani 1 1 d .
C24 C 0.21188(10) 1.0676(6) 0.7946(2) 0.0530(13) Uani 1 1 d .
C25 C 0.20805(10) 0.9476(6) 0.8238(2) 0.0516(13) Uani 1 1 d .
C26 C 0.19096(11) 0.9422(6) 0.8748(2) 0.0527(13) Uani 1 1 d .
C27 C 0.17884(12) 1.0581(5) 0.8954(2) 0.0511(13) Uani 1 1 d .
C28 C 0.14435(12) 1.0557(5) 0.9012(2) 0.0499(13) Uani 1 1 d .
C29 C 0.12437(12) 0.9386(5) 0.8878(2) 0.0503(13) Uani 1 1 d .
C30 C 0.08525(12) 0.9426(5) 0.8471(2) 0.0493(13) Uani 1 1 d .
C31 C 0.06808(12) 1.0619(5) 0.8219(2) 0.0486(12) Uani 1 1 d .
C32 C 0.03970(11) 1.0672(5) 0.7494(2) 0.0489(13) Uani 1 1 d .
C33 C 0.03050(10) 0.9537(5) 0.7068(2) 0.0466(12) Uani 1 1 d .
C34 C 0.02341(10) 0.9619(5) 0.6313(2) 0.0461(12) Uani 1 1 d .
C35 C 0.02542(10) 1.0821(5) 0.6006(2) 0.0489(12) Uani 1 1 d .
C36 C 0.04231(11) 1.0875(5) 0.5495(2) 0.0465(12) Uani 1 1 d .
C37 C 0.05559(11) 0.9726(5) 0.5326(2) 0.0449(12) Uani 1 1 d .
C38 C 0.09009(12) 0.9747(5) 0.5258(2) 0.0452(12) Uani 1 1 d .
C39 C 0.10967(12) 1.0913(5) 0.5366(2) 0.0486(12) Uani 1 1 d .
C40 C 0.14846(12) 1.0877(5) 0.5768(2) 0.0487(12) Uani 1 1 d .
C41 C 0.15898(12) 1.2074(5) 0.6213(2) 0.0513(13) Uani 1 1 d .
C42 C 0.18659(11) 1.2000(5) 0.6912(2) 0.0508(13) Uani 1 1 d .
C43 C 0.18249(12) 1.2697(5) 0.7505(2) 0.0530(13) Uani 1 1 d .
C44 C 0.19843(11) 1.1878(5) 0.8146(2) 0.0560(13) Uani 1 1 d .
C45 C 0.18222(11) 1.1821(5) 0.8636(2) 0.0534(13) Uani 1 1 d .
C46 C 0.14962(12) 1.2579(5) 0.8503(2) 0.0492(12) Uani 1 1 d .
C47 C 0.12639(12) 1.1801(5) 0.8741(2) 0.0491(12) Uani 1 1 d .
C48 C 0.08905(12) 1.1831(5) 0.8350(2) 0.0505(13) Uani 1 1 d .
C49 C 0.07297(12) 1.2643(5) 0.7705(2) 0.0511(13) Uani 1 1 d .
C50 C 0.04250(11) 1.1925(5) 0.7180(2) 0.0503(13) Uani 1 1 d .
C51 C 0.03534(11) 1.1998(5) 0.6442(2) 0.0481(12) Uani 1 1 d .
C52 C 0.05839(12) 1.2781(5) 0.6202(2) 0.0508(13) Uani 1 1 d .
C53 C 0.06261(12) 1.2091(5) 0.5613(2) 0.0492(12) Uani 1 1 d .
C54 C 0.09588(12) 1.2106(5) 0.5558(2) 0.0506(13) Uani 1 1 d .
C55 C 0.12636(12) 1.2824(5) 0.6082(2) 0.0517(13) Uani 1 1 d .
C56 C 0.12248(12) 1.3482(5) 0.6649(2) 0.0508(12) Uani 1 1 d .
C57 C 0.15130(12) 1.3411(5) 0.7373(2) 0.0500(12) Uani 1 1 d .
C58 C 0.13438(12) 1.3366(5) 0.7885(2) 0.0520(12) Uani 1 1 d .
C59 C 0.09552(12) 1.3395(5) 0.7477(2) 0.0485(12) Uani 1 1 d .
C60 C 0.08777(12) 1.3465(5) 0.6710(2) 0.0489(12) Uani 1 1 d .
C61 C 0.18630(12) 0.6419(6) 0.6273(3) 0.0550(13) Uani 1 1 d .
C62 C 0.06822(11) 0.6517(5) 0.5030(2) 0.0478(12) Uani 1 1 d .
C63 C 0.01709(11) 0.6360(5) 0.6554(2) 0.0504(12) Uani 1 1 d .
C64 C 0.10396(13) 0.6166(5) 0.8765(2) 0.0511(13) Uani 1 1 d .
F1 F 0.20489(7) 0.5629(3) 0.68306(15) 0.0649(8) Uani 1 1 d .
F2 F 0.16437(7) 0.5664(3) 0.57297(15) 0.0660(8) Uani 1 1 d .
F3 F 0.21014(6) 0.6972(3) 0.60492(14) 0.0652(8) Uani 1 1 d .
F4 F 0.09525(7) 0.5885(3) 0.49535(13) 0.0666(8) Uani 1 1 d .
F5 F 0.04767(8) 0.5618(3) 0.51530(13) 0.0729(9) Uani 1 1 d .
F6 F 0.04830(6) 0.7072(3) 0.43910(11) 0.0596(8) Uani 1 1 d .
F7 F 0.01381(6) 0.5646(3) 0.59798(14) 0.0615(8) Uani 1 1 d .
F8 F 0.02418(7) 0.5527(3) 0.71048(14) 0.0635(8) Uani 1 1 d .
F9 F -0.01557(6) 0.6897(3) 0.64065(15) 0.0666(8) Uani 1 1 d .
F10 F 0.07554(7) 0.5383(3) 0.84335(13) 0.0569(7) Uani 1 1 d .
F11 F 0.13408(7) 0.5428(3) 0.89984(12) 0.0620(8) Uani 1 1 d .
F12 F 0.10117(8) 0.6664(3) 0.93528(12) 0.0654(8) Uani 1 1 d .
C90 C 0.2346(2) 0.8083(10) 1.0491(5) 0.036(2) Uiso 0.50 1 d P
C91 C 0.25400(15) 0.8606(7) 1.0306(3) 0.085(2) Uani 1 1 d .
C92 C 0.2181(2) 0.6942(11) 1.0424(4) 0.051(3) Uani 0.50 1 d P
C93 C 0.2233(3) 0.6075(14) 1.0007(5) 0.058(4) Uani 0.50 1 d P
C94 C 0.2634(3) 0.7739(13) 0.9769(6) 0.064(3) Uiso 0.50 1 d P
C95 C 0.2462(4) 0.966(3) 1.0833(6) 0.199(12) Uani 0.50 1 d P
C96 C 0.2269(5) 0.509(2) 0.9714(12) 0.181(13) Uani 0.50 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'
H H 0.0000 0.0000 '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'
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_1
_geom_angle_site_symmetry_3
C9 O1 C1 62.7(3) . .
O1 C1 C5 123.4(3) . .
O1 C1 C2 123.3(3) . .
C5 C1 C2 107.3(3) . .
O1 C1 C9 57.5(2) . .
C5 C1 C9 119.0(4) . .
C2 C1 C9 118.7(4) . .
C3 C2 C1 106.8(3) . .
C3 C2 C12 124.8(3) . .
C1 C2 C12 123.0(3) . .
C2 C3 C4 109.8(3) . .
C2 C3 C15 124.6(3) . .
C4 C3 C15 121.9(3) . .
C5 C4 C3 109.5(3) . .
C5 C4 C18 124.3(3) . .
C3 C4 C18 122.8(3) . .
C4 C5 C1 106.6(3) . .
C4 C5 C6 124.6(4) . .
C1 C5 C6 123.3(3) . .
C5 C6 C61 113.4(4) . .
C5 C6 C7 109.8(3) . .
C61 C6 C7 109.8(3) . .
C5 C6 C20 108.9(3) . .
C61 C6 C20 113.9(3) . .
C7 C6 C20 100.3(4) . .
C8 C7 C22 119.8(5) . .
C8 C7 C6 123.8(4) . .
C22 C7 C6 109.5(4) . .
C7 C8 C25 120.5(5) . .
C7 C8 C9 123.1(4) . .
C25 C8 C9 106.7(4) . .
O1 C9 C1 59.8(3) . .
O1 C9 C10 124.5(4) . .
C1 C9 C10 116.6(3) . .
O1 C9 C8 124.0(4) . .
C1 C9 C8 116.4(3) . .
C10 C9 C8 107.1(4) . .
C11 C10 C26 120.3(5) . .
C11 C10 C9 123.1(4) . .
C26 C10 C9 107.0(4) . .
C10 C11 C29 119.9(5) . .
C10 C11 C12 123.8(4) . .
C29 C11 C12 110.1(4) . .
C2 C12 C64 114.6(4) . .
C2 C12 C13 108.6(3) . .
C64 C12 C13 112.9(3) . .
C2 C12 C11 109.8(3) . .
C64 C12 C11 110.1(3) . .
C13 C12 C11 99.9(4) . .
C14 C13 C30 119.1(4) . .
C14 C13 C12 123.2(4) . .
C30 C13 C12 110.2(4) . .
C13 C14 C33 120.5(4) . .
C13 C14 C15 124.2(4) . .
C33 C14 C15 108.7(4) . .
C63 C15 C3 114.8(4) . .
C63 C15 C16 112.0(3) . .
C3 C15 C16 108.9(3) . .
C63 C15 C14 112.0(3) . .
C3 C15 C14 107.2(3) . .
C16 C15 C14 100.9(4) . .
C17 C16 C34 119.8(4) . .
C17 C16 C15 124.4(4) . .
C34 C16 C15 109.6(3) . .
C16 C17 C37 119.5(4) . .
C16 C17 C18 124.6(4) . .
C37 C17 C18 109.7(3) . .
C4 C18 C62 114.1(4) . .
C4 C18 C19 107.8(3) . .
C62 C18 C19 111.3(3) . .
C4 C18 C17 108.4(3) . .
C62 C18 C17 113.0(3) . .
C19 C18 C17 101.3(4) . .
C20 C19 C38 119.8(4) . .
C20 C19 C18 124.3(4) . .
C38 C19 C18 108.8(3) . .
C19 C20 C21 119.9(4) . .
C19 C20 C6 122.7(4) . .
C21 C20 C6 109.4(4) . .
C40 C21 C20 120.8(4) . .
C40 C21 C22 120.2(5) . .
C20 C21 C22 109.3(4) . .
C23 C22 C7 121.0(4) . .
C23 C22 C21 119.4(5) . .
C7 C22 C21 109.2(4) . .
C22 C23 C24 118.7(5) . .
C22 C23 C42 120.7(4) . .
C24 C23 C42 108.0(4) . .
C25 C24 C23 119.5(5) . .
C25 C24 C44 120.1(4) . .
C23 C24 C44 108.0(4) . .
C24 C25 C8 120.4(4) . .
C24 C25 C26 119.9(5) . .
C8 C25 C26 109.3(4) . .
C27 C26 C10 120.9(4) . .
C27 C26 C25 120.0(5) . .
C10 C26 C25 109.3(4) . .
C26 C27 C28 118.3(5) . .
C26 C27 C45 119.7(4) . .
C28 C27 C45 108.6(4) . .
C29 C28 C27 119.7(5) . .
C29 C28 C47 120.8(4) . .
C27 C28 C47 107.6(4) . .
C28 C29 C11 120.8(4) . .
C28 C29 C30 119.4(5) . .
C11 C29 C30 109.0(4) . .
C31 C30 C13 121.9(4) . .
C31 C30 C29 119.7(5) . .
C13 C30 C29 108.1(4) . .
C30 C31 C32 118.3(5) . .
C30 C31 C48 120.7(4) . .
C32 C31 C48 108.2(4) . .
C33 C32 C31 119.6(4) . .
C33 C32 C50 120.4(4) . .
C31 C32 C50 107.8(4) . .
C32 C33 C14 120.5(4) . .
C32 C33 C34 119.6(5) . .
C14 C33 C34 109.8(4) . .
C35 C34 C33 120.2(5) . .
C35 C34 C16 121.3(4) . .
C33 C34 C16 108.4(4) . .
C34 C35 C51 120.7(4) . .
C34 C35 C36 118.8(4) . .
C51 C35 C36 108.0(4) . .
C37 C36 C53 120.9(4) . .
C37 C36 C35 118.9(4) . .
C53 C36 C35 108.3(4) . .
C36 C37 C17 121.7(4) . .
C36 C37 C38 119.5(4) . .
C17 C37 C38 108.4(4) . .
C39 C38 C19 120.9(4) . .
C39 C38 C37 120.0(4) . .
C19 C38 C37 109.3(4) . .
C38 C39 C40 118.8(5) . .
C38 C39 C54 120.1(4) . .
C40 C39 C54 108.5(4) . .
C21 C40 C39 119.5(5) . .
C21 C40 C41 120.6(4) . .
C39 C40 C41 107.4(4) . .
C42 C41 C55 120.0(4) . .
C42 C41 C40 119.0(4) . .
C55 C41 C40 108.3(4) . .
C41 C42 C23 120.1(5) . .
C41 C42 C43 119.5(4) . .
C23 C42 C43 108.5(4) . .
C57 C43 C44 120.7(4) . .
C57 C43 C42 119.9(4) . .
C44 C43 C42 107.2(4) . .
C45 C44 C43 119.6(4) . .
C45 C44 C24 119.8(5) . .
C43 C44 C24 108.3(4) . .
C44 C45 C27 120.5(5) . .
C44 C45 C46 119.9(4) . .
C27 C45 C46 107.7(4) . .
C58 C46 C45 120.3(4) . .
C58 C46 C47 120.2(4) . .
C45 C46 C47 107.8(4) . .
C48 C47 C46 119.8(4) . .
C48 C47 C28 119.4(5) . .
C46 C47 C28 108.2(4) . .
C47 C48 C49 120.3(4) . .
C47 C48 C31 120.0(4) . .
C49 C48 C31 107.9(4) . .
C59 C49 C50 120.2(4) . .
C59 C49 C48 119.7(4) . .
C50 C49 C48 107.6(4) . .
C51 C50 C49 119.8(4) . .
C51 C50 C32 119.6(4) . .
C49 C50 C32 108.5(4) . .
C50 C51 C35 119.4(4) . .
C50 C51 C52 120.4(4) . .
C35 C51 C52 107.8(4) . .
C60 C52 C53 119.8(4) . .
C60 C52 C51 119.6(4) . .
C53 C52 C51 108.4(4) . .
C54 C53 C36 119.6(4) . .
C54 C53 C52 120.0(4) . .
C36 C53 C52 107.5(4) . .
C53 C54 C55 120.3(4) . .
C53 C54 C39 119.9(5) . .
C55 C54 C39 108.4(4) . .
C56 C55 C41 120.2(4) . .
C56 C55 C54 119.8(4) . .
C41 C55 C54 107.5(4) . .
C55 C56 C57 119.5(4) . .
C55 C56 C60 120.1(4) . .
C57 C56 C60 108.4(3) . .
C43 C57 C56 120.8(4) . .
C43 C57 C58 120.0(4) . .
C56 C57 C58 107.7(4) . .
C46 C58 C59 120.0(4) . .
C46 C58 C57 119.5(4) . .
C59 C58 C57 108.0(4) . .
C49 C59 C58 119.9(4) . .
C49 C59 C60 119.5(4) . .
C58 C59 C60 108.6(4) . .
C52 C60 C59 120.6(4) . .
C52 C60 C56 119.9(4) . .
C59 C60 C56 107.3(4) . .
F2 C61 F1 107.5(4) . .
F2 C61 F3 106.8(3) . .
F1 C61 F3 107.8(3) . .
F2 C61 C6 112.2(4) . .
F1 C61 C6 111.3(4) . .
F3 C61 C6 111.1(4) . .
F5 C62 F4 107.0(4) . .
F5 C62 F6 107.5(3) . .
F4 C62 F6 106.8(3) . .
F5 C62 C18 112.5(3) . .
F4 C62 C18 111.9(3) . .
F6 C62 C18 110.8(4) . .
F7 C63 F8 106.9(4) . .
F7 C63 F9 107.0(3) . .
F8 C63 F9 107.4(3) . .
F7 C63 C15 112.5(3) . .
F8 C63 C15 112.4(3) . .
F9 C63 C15 110.4(4) . .
F10 C64 F12 107.9(3) . .
F10 C64 F11 108.0(4) . .
F12 C64 F11 107.1(3) . .
F10 C64 C12 112.6(3) . .
F12 C64 C12 110.6(4) . .
F11 C64 C12 110.4(3) . .
C94 C90 C91 90.3(11) 7_567 .
C94 C90 C92 50.2(9) 7_567 .
C91 C90 C92 140.5(10) . .
C94 C90 C95 155.5(13) 7_567 .
C91 C90 C95 65.5(8) . .
C92 C90 C95 154.0(10) . .
C90 C91 C93 164.7(10) . 7_567
C90 C91 C94 41.7(6) . 7_567
C93 C91 C94 123.0(9) 7_567 7_567
C90 C91 C96 146.6(15) . 7_567
C93 C91 C96 48.6(12) 7_567 7_567
C94 C91 C96 171.3(15) 7_567 7_567
C90 C91 C94 111.2(9) . .
C93 C91 C94 53.6(7) 7_567 .
C94 C91 C94 69.7(8) 7_567 .
C96 C91 C94 101.7(15) 7_567 .
C90 C91 C95 75.4(11) . .
C93 C91 C95 119.9(13) 7_567 .
C94 C91 C95 117.0(12) 7_567 .
C96 C91 C95 71.6(15) 7_567 .
C94 C91 C95 173.2(13) . .
C94 C92 C93 68.4(11) 7_567 .
C94 C92 C90 49.0(9) 7_567 .
C93 C92 C90 117.2(10) . .
C96 C93 C92 166.6(19) . .
C96 C93 C94 144.5(18) . 7_567
C92 C93 C94 46.1(7) . 7_567
C96 C93 C91 74.2(11) . 7_567
C92 C93 C91 117.6(13) . 7_567
C94 C93 C91 71.5(11) 7_567 7_567
C90 C94 C92 80.8(13) 7_567 7_567
C90 C94 C93 145.9(14) 7_567 7_567
C92 C94 C93 65.5(11) 7_567 7_567
C90 C94 C91 48.0(8) 7_567 7_567
C92 C94 C91 128.7(14) 7_567 7_567
C93 C94 C91 164.5(12) 7_567 7_567
C90 C94 C91 157.7(13) 7_567 .
C92 C94 C91 120.4(14) 7_567 .
C93 C94 C91 55.0(8) 7_567 .
C91 C94 C91 110.3(8) 7_567 .
C90 C94 C94 104.1(14) 7_567 7_567
C92 C94 C94 171.3(16) 7_567 7_567
C93 C94 C94 108.8(13) 7_567 7_567
C91 C94 C94 56.3(8) 7_567 7_567
C91 C94 C94 54.0(8) . 7_567
C91 C95 C90 39.1(6) . .
C91 C95 C96 52.1(8) . 7_567
C90 C95 C96 91.0(10) . 7_567
C93 C96 C91 57.2(9) . 7_567
C93 C96 C95 113.3(15) . 7_567
C91 C96 C95 56.4(11) 7_567 7_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C9 1.413(6) .
O1 C1 1.447(5) .
C1 C5 1.481(5) .
C1 C2 1.482(5) .
C1 C9 1.488(6) .
C2 C3 1.342(5) .
C2 C12 1.513(5) .
C3 C4 1.480(5) .
C3 C15 1.522(5) .
C4 C5 1.353(5) .
C4 C18 1.519(5) .
C5 C6 1.509(5) .
C6 C61 1.531(6) .
C6 C7 1.548(6) .
C6 C20 1.554(6) .
C7 C8 1.363(6) .
C7 C22 1.427(7) .
C8 C25 1.437(7) .
C8 C9 1.496(6) .
C9 C10 1.491(6) .
C10 C11 1.364(6) .
C10 C26 1.433(7) .
C11 C29 1.425(6) .
C11 C12 1.541(6) .
C12 C64 1.538(6) .
C12 C13 1.539(6) .
C13 C14 1.362(6) .
C13 C30 1.439(7) .
C14 C33 1.430(6) .
C14 C15 1.541(6) .
C15 C63 1.521(6) .
C15 C16 1.531(6) .
C16 C17 1.371(5) .
C16 C34 1.434(6) .
C17 C37 1.429(6) .
C17 C18 1.536(6) .
C18 C62 1.526(6) .
C18 C19 1.535(6) .
C19 C20 1.364(5) .
C19 C38 1.439(6) .
C20 C21 1.428(6) .
C21 C40 1.391(6) .
C21 C22 1.442(6) .
C22 C23 1.405(7) .
C23 C24 1.440(6) .
C23 C42 1.449(7) .
C24 C25 1.391(7) .
C24 C44 1.458(7) .
C25 C26 1.454(6) .
C26 C27 1.403(7) .
C27 C28 1.440(6) .
C27 C45 1.446(7) .
C28 C29 1.400(7) .
C28 C47 1.448(7) .
C29 C30 1.447(6) .
C30 C31 1.386(7) .
C31 C32 1.441(6) .
C31 C48 1.454(7) .
C32 C33 1.397(6) .
C32 C50 1.448(7) .
C33 C34 1.432(6) .
C34 C35 1.388(6) .
C35 C51 1.443(6) .
C35 C36 1.449(6) .
C36 C37 1.385(6) .
C36 C53 1.447(6) .
C37 C38 1.449(6) .
C38 C39 1.390(6) .
C39 C40 1.434(6) .
C39 C54 1.451(6) .
C40 C41 1.468(7) .
C41 C42 1.394(6) .
C41 C55 1.446(6) .
C42 C43 1.457(6) .
C43 C57 1.378(6) .
C43 C44 1.449(6) .
C44 C45 1.392(6) .
C45 C46 1.448(6) .
C46 C58 1.395(6) .
C46 C47 1.448(6) .
C47 C48 1.382(6) .
C48 C49 1.450(6) .
C49 C59 1.401(6) .
C49 C50 1.447(6) .
C50 C51 1.396(6) .
C51 C52 1.449(6) .
C52 C60 1.393(6) .
C52 C53 1.449(6) .
C53 C54 1.387(6) .
C54 C55 1.446(6) .
C55 C56 1.389(6) .
C56 C57 1.446(6) .
C56 C60 1.451(6) .
C57 C58 1.453(6) .
C58 C59 1.438(6) .
C59 C60 1.449(6) .
C61 F2 1.333(5) .
C61 F1 1.335(5) .
C61 F3 1.340(5) .
C62 F5 1.322(5) .
C62 F4 1.326(5) .
C62 F6 1.333(5) .
C63 F7 1.327(5) .
C63 F8 1.332(5) .
C63 F9 1.339(5) .
C64 F10 1.327(5) .
C64 F12 1.336(5) .
C64 F11 1.336(5) .
C90 C94 1.008(13) 7_567
C90 C91 1.126(10) .
C90 C92 1.317(14) .
C90 C95 1.73(3) .
C91 C93 1.346(14) 7_567
C91 C94 1.515(14) 7_567
C91 C96 1.540(16) 7_567
C91 C94 1.558(14) .
C91 C95 1.626(15) .
C92 C94 1.025(12) 7_567
C92 C93 1.294(13) .
C93 C96 1.20(3) .
C93 C94 1.322(18) 7_567
C93 C91 1.346(14) 7_567
C94 C90 1.008(13) 7_567
C94 C92 1.025(12) 7_567
C94 C93 1.322(18) 7_567
C94 C91 1.515(14) 7_567
C94 C94 1.76(2) 7_567
C95 C96 1.85(3) 7_567
C96 C91 1.540(16) 7_567
C96 C95 1.85(3) 7_567
