#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/17/7111793.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_7111793
loop_
_publ_author_name
'James B. Whitaker'
'Igor V. Kuvychko'
'Natalia B. Shustova'
'Yu-Sheng Chen'
'Steven H. Strauss'
'Olga V. Boltalina'
_publ_section_title
;
 An elusive fulvene 1,7,11,24-C60(CF3)4 and its unusual reactivity
;
_journal_name_full               Chem.Commun.
_journal_page_first              1205
_journal_paper_doi               10.1039/c3cc47899h
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         '(C64 F12 O0.10), 0.5(C8 H10)'
_chemical_formula_sum            'C68 H5 F12 O0.1'
_chemical_formula_weight         1051.27
_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                 113.254(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.500(5)
_cell_length_b                   10.1407(14)
_cell_length_c                   20.1901(19)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.43
_cell_measurement_theta_min      2.15
_cell_volume                     7430.3(16)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_solution    'SHELXTL, v. 6.14, Bruker AXS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44280
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            105181
_diffrn_reflns_theta_full        17.91
_diffrn_reflns_theta_max         17.91
_diffrn_reflns_theta_min         0.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.9968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4174
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0242(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0994P)²+2.0560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                7124
_reflns_number_total             10306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47899h.txt
_cod_data_source_block           csu15_0m
_cod_original_cell_volume        7430.3(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C68 H5 F12 O0.10'
_cod_database_code               7111793
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
C1 C 0.08055(6) 0.2435(2) 0.05876(11) 0.0100(4) Uani 1 1 d .
C2 C 0.10628(6) 0.1462(2) 0.04255(10) 0.0109(4) Uani 1 1 d .
C3 C 0.08767(6) 0.0217(2) 0.01999(11) 0.0121(4) Uani 1 1 d .
C4 C 0.05381(6) 0.0231(2) 0.03182(11) 0.0125(4) Uani 1 1 d .
C5 C 0.05070(5) 0.1485(2) 0.06262(11) 0.0108(4) Uani 1 1 d .
C6 C 0.03628(5) 0.1542(2) 0.11430(11) 0.0107(4) Uani 1 1 d .
C7 C 0.04753(6) 0.2552(2) 0.17605(11) 0.0109(4) Uani 1 1 d .
C8 C 0.08546(6) 0.30742(19) 0.18867(11) 0.0095(4) Uani 1 1 d .
C9 C 0.10100(5) 0.30162(19) 0.13289(11) 0.0084(4) Uani 1 1 d .
C10 C 0.13867(5) 0.30564(19) 0.16634(11) 0.0091(4) Uani 1 1 d .
C11 C 0.16490(6) 0.2504(2) 0.13524(12) 0.0114(4) Uani 1 1 d .
C12 C 0.14411(6) 0.1495(2) 0.07604(11) 0.0114(4) Uani 1 1 d .
C13 C 0.16457(6) 0.0283(2) 0.08914(12) 0.0136(4) Uani 1 1 d .
C14 C 0.14689(6) -0.0927(2) 0.06452(12) 0.0145(4) Uani 1 1 d .
C15 C 0.10751(6) -0.0958(2) 0.02888(11) 0.0141(4) Uani 1 1 d .
C16 C 0.09421(6) -0.2157(2) 0.05022(11) 0.0143(4) Uani 1 1 d .
C17 C 0.06167(6) -0.2145(2) 0.06075(12) 0.0150(4) Uani 1 1 d .
C18 C 0.04086(6) -0.0923(2) 0.05117(11) 0.0139(4) Uani 1 1 d .
C19 C 0.02560(6) -0.0867(2) 0.10518(12) 0.0145(4) Uani 1 1 d .
C20 C 0.02427(5) 0.0341(2) 0.13716(12) 0.0129(4) Uani 1 1 d .
C21 C 0.03326(6) 0.0414(2) 0.21355(13) 0.0137(4) Uani 1 1 d .
C22 C 0.05071(6) 0.1660(2) 0.24044(12) 0.0126(4) Uani 1 1 d .
C23 C 0.07913(6) 0.1723(2) 0.30694(12) 0.0135(4) Uani 1 1 d .
C24 C 0.11169(6) 0.2688(2) 0.32503(11) 0.0125(4) Uani 1 1 d .
C25 C 0.11378(6) 0.31512(19) 0.25505(11) 0.0096(4) Uani 1 1 d .
C26 C 0.14828(6) 0.3126(2) 0.24438(11) 0.0106(4) Uani 1 1 d .
C27 C 0.17865(6) 0.2471(2) 0.29174(12) 0.0136(4) Uani 1 1 d .
C28 C 0.20156(6) 0.1668(2) 0.26397(12) 0.0146(4) Uani 1 1 d .
C29 C 0.19374(6) 0.1600(2) 0.19123(12) 0.0136(4) Uani 1 1 d .
C30 C 0.19507(6) 0.0352(2) 0.15918(12) 0.0148(4) Uani 1 1 d .
C31 C 0.20659(6) -0.0788(2) 0.20173(13) 0.0163(4) Uani 1 1 d .
C32 C 0.18791(6) -0.2038(2) 0.17588(13) 0.0169(5) Uani 1 1 d .
C33 C 0.15868(6) -0.2106(2) 0.10881(12) 0.0158(4) Uani 1 1 d .
C34 C 0.12611(7) -0.2869(2) 0.09976(12) 0.0155(4) Uani 1 1 d .
C35 C 0.12382(6) -0.3538(2) 0.15819(12) 0.0157(4) Uani 1 1 d .
C36 C 0.08979(6) -0.3521(2) 0.16954(12) 0.0143(4) Uani 1 1 d .
C37 C 0.05923(6) -0.2839(2) 0.12197(12) 0.0150(4) Uani 1 1 d .
C38 C 0.03684(6) -0.2058(2) 0.14915(12) 0.0154(4) Uani 1 1 d .
C39 C 0.04577(6) -0.1981(2) 0.22297(13) 0.0155(4) Uani 1 1 d .
C40 C 0.04370(6) -0.0724(2) 0.25607(13) 0.0154(4) Uani 1 1 d .
C41 C 0.07353(7) -0.0659(2) 0.32564(12) 0.0160(4) Uani 1 1 d .
C42 C 0.09150(7) 0.0546(2) 0.34941(12) 0.0154(4) Uani 1 1 d .
C43 C 0.13134(7) 0.0583(2) 0.38577(11) 0.0155(4) Uani 1 1 d .
C44 C 0.14441(6) 0.1764(2) 0.36587(11) 0.0142(4) Uani 1 1 d .
C45 C 0.17628(6) 0.1758(2) 0.35369(11) 0.0147(4) Uani 1 1 d .
C46 C 0.19725(6) 0.0553(2) 0.36302(12) 0.0166(5) Uani 1 1 d .
C47 C 0.21253(6) 0.0501(2) 0.30835(12) 0.0164(4) Uani 1 1 d .
C48 C 0.21557(6) -0.0708(2) 0.27810(13) 0.0173(5) Uani 1 1 d .
C49 C 0.20278(6) -0.1911(2) 0.30062(13) 0.0174(5) Uani 1 1 d .
C50 C 0.18582(6) -0.2734(2) 0.23722(13) 0.0165(4) Uani 1 1 d .
C51 C 0.15436(6) -0.3466(2) 0.22834(12) 0.0163(4) Uani 1 1 d .
C52 C 0.13902(7) -0.3402(2) 0.28257(12) 0.0162(4) Uani 1 1 d .
C53 C 0.09914(6) -0.3438(2) 0.24648(12) 0.0147(4) Uani 1 1 d .
C54 C 0.07757(7) -0.2688(2) 0.27278(12) 0.0158(4) Uani 1 1 d .
C55 C 0.09490(7) -0.1874(2) 0.33635(12) 0.0156(4) Uani 1 1 d .
C56 C 0.13305(7) -0.1844(2) 0.37104(12) 0.0163(4) Uani 1 1 d .
C57 C 0.15182(7) -0.0588(2) 0.39680(11) 0.0162(4) Uani 1 1 d .
C58 C 0.18566(7) -0.0600(2) 0.38550(11) 0.0178(5) Uani 1 1 d .
C59 C 0.18821(6) -0.1859(2) 0.35266(12) 0.0176(5) Uani 1 1 d .
C60 C 0.15559(7) -0.2617(2) 0.34385(12) 0.0160(4) Uani 1 1 d .
C101 C 0.06444(6) 0.3460(2) -0.00157(12) 0.0148(4) Uani 1 1 d .
C107 C 0.01789(6) 0.3618(2) 0.16256(13) 0.0168(4) Uani 1 1 d .
C111 C 0.18442(6) 0.3586(2) 0.11014(13) 0.0179(5) Uani 1 1 d .
C124 C 0.11078(7) 0.3811(2) 0.37542(12) 0.0179(5) Uani 1 1 d .
C201 C 0.23179(8) 0.5182(3) 0.44358(17) 0.0303(6) Uani 1 1 d .
H20A H 0.2167 0.5614 0.4658 0.045 Uiso 1 1 calc R
H20B H 0.2181 0.5153 0.3912 0.045 Uiso 1 1 calc R
H20C H 0.2547 0.5680 0.4551 0.045 Uiso 1 1 calc R
C202 C 0.24082(6) 0.3793(2) 0.47240(12) 0.0166(4) Uani 1 1 d .
C203 C 0.22521(6) 0.3247(2) 0.51705(13) 0.0177(5) Uani 1 1 d .
H203 H 0.2081 0.3748 0.5291 0.021 Uiso 1 1 calc R
C204 C 0.23426(6) 0.1979(2) 0.54418(12) 0.0173(4) Uani 1 1 d .
H204 H 0.2233 0.1629 0.5747 0.021 Uiso 1 1 calc R
F011 F 0.04120(6) 0.42769(19) 0.01017(10) 0.0432(5) Uani 1 1 d .
F012 F 0.09054(5) 0.41899(16) -0.00919(9) 0.0340(4) Uani 1 1 d .
F013 F 0.04624(4) 0.28704(15) -0.06483(7) 0.0266(4) Uani 1 1 d .
F071 F 0.01239(4) 0.43131(15) 0.10326(9) 0.0269(4) Uani 1 1 d .
F072 F 0.02690(4) 0.44755(15) 0.21699(9) 0.0268(3) Uani 1 1 d .
F073 F -0.01430(4) 0.30678(15) 0.15440(10) 0.0296(4) Uani 1 1 d .
F111 F 0.16120(4) 0.43039(15) 0.05607(9) 0.0261(4) Uani 1 1 d .
F112 F 0.20941(4) 0.30692(15) 0.08779(9) 0.0259(3) Uani 1 1 d .
F113 F 0.20230(4) 0.44207(15) 0.16411(9) 0.0263(3) Uani 1 1 d .
F241 F 0.08168(4) 0.45960(13) 0.34571(8) 0.0234(3) Uani 1 1 d .
F242 F 0.14112(5) 0.45651(14) 0.39433(8) 0.0248(3) Uani 1 1 d .
F243 F 0.10984(5) 0.33267(14) 0.43650(8) 0.0306(4) Uani 1 1 d .
O1 O 0.1822(5) 0.3883(17) 0.2890(9) 0.023(6) Uani 0.104(8) 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 -0.0020 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0051 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0040 0.0021 '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 C1 C101 114.45(17) . .
C9 C1 C2 108.69(16) . .
C101 C1 C2 111.49(17) . .
C9 C1 C5 108.21(16) . .
C101 C1 C5 112.09(16) . .
C2 C1 C5 101.02(16) . .
C12 C2 C3 119.72(19) . .
C12 C2 C1 123.99(18) . .
C3 C2 C1 109.35(18) . .
C15 C3 C2 121.1(2) . .
C15 C3 C4 119.6(2) . .
C2 C3 C4 109.13(18) . .
C18 C4 C5 121.1(2) . .
C18 C4 C3 120.2(2) . .
C5 C4 C3 108.75(18) . .
C6 C5 C4 119.77(19) . .
C6 C5 C1 124.36(19) . .
C4 C5 C1 109.32(18) . .
C5 C6 C20 119.5(2) . .
C5 C6 C7 124.79(18) . .
C20 C6 C7 109.17(18) . .
C8 C7 C107 114.71(17) . .
C8 C7 C6 108.66(16) . .
C107 C7 C6 111.64(17) . .
C8 C7 C22 108.45(17) . .
C107 C7 C22 111.32(17) . .
C6 C7 C22 101.16(16) . .
C25 C8 C9 108.85(18) . .
C25 C8 C7 123.89(19) . .
C9 C8 C7 122.56(18) . .
C10 C9 C8 108.63(17) . .
C10 C9 C1 123.45(18) . .
C8 C9 C1 123.26(17) . .
C9 C10 C26 107.47(17) . .
C9 C10 C11 124.87(18) . .
C26 C10 C11 122.20(17) . .
C10 C11 C111 112.73(17) . .
C10 C11 C12 108.97(16) . .
C111 C11 C12 113.64(18) . .
C10 C11 C29 110.04(17) . .
C111 C11 C29 110.05(17) . .
C12 C11 C29 100.76(17) . .
C2 C12 C13 119.5(2) . .
C2 C12 C11 122.69(18) . .
C13 C12 C11 109.64(18) . .
C14 C13 C12 121.2(2) . .
C14 C13 C30 119.5(2) . .
C12 C13 C30 109.16(19) . .
C13 C14 C15 119.12(19) . .
C13 C14 C33 120.5(2) . .
C15 C14 C33 108.1(2) . .
C3 C15 C14 119.2(2) . .
C3 C15 C16 120.0(2) . .
C14 C15 C16 108.44(19) . .
C17 C16 C34 120.3(2) . .
C17 C16 C15 120.3(2) . .
C34 C16 C15 107.6(2) . .
C16 C17 C18 119.8(2) . .
C16 C17 C37 120.2(2) . .
C18 C17 C37 107.5(2) . .
C4 C18 C19 119.2(2) . .
C4 C18 C17 120.1(2) . .
C19 C18 C17 108.42(19) . .
C20 C19 C18 119.24(19) . .
C20 C19 C38 120.2(2) . .
C18 C19 C38 108.06(19) . .
C19 C20 C21 120.2(2) . .
C19 C20 C6 121.0(2) . .
C21 C20 C6 108.90(19) . .
C40 C21 C22 120.8(2) . .
C40 C21 C20 120.1(2) . .
C22 C21 C20 109.18(18) . .
C23 C22 C21 119.8(2) . .
C23 C22 C7 124.01(19) . .
C21 C22 C7 109.15(19) . .
C22 C23 C42 120.0(2) . .
C22 C23 C24 123.12(19) . .
C42 C23 C24 109.30(19) . .
C25 C24 C124 114.20(17) . .
C25 C24 C23 108.80(17) . .
C124 C24 C23 113.08(18) . .
C25 C24 C44 110.01(17) . .
C124 C24 C44 109.22(17) . .
C23 C24 C44 100.70(16) . .
C8 C25 C26 107.71(18) . .
C8 C25 C24 124.68(19) . .
C26 C25 C24 121.81(18) . .
C27 C26 C25 120.95(19) . .
C27 C26 C10 120.51(19) . .
C25 C26 C10 107.32(17) . .
C27 C26 O1 60.1(6) . .
C25 C26 O1 124.6(7) . .
C10 C26 O1 117.4(7) . .
C26 C27 O1 64.2(7) . .
C26 C27 C45 119.7(2) . .
O1 C27 C45 123.9(7) . .
C26 C27 C28 119.86(19) . .
O1 C27 C28 116.5(8) . .
C45 C27 C28 107.66(18) . .
C29 C28 C47 120.4(2) . .
C29 C28 C27 121.16(19) . .
C47 C28 C27 107.1(2) . .
C28 C29 C30 119.6(2) . .
C28 C29 C11 122.60(19) . .
C30 C29 C11 109.92(19) . .
C31 C30 C29 120.8(2) . .
C31 C30 C13 120.0(2) . .
C29 C30 C13 108.54(19) . .
C30 C31 C48 119.4(2) . .
C30 C31 C32 120.1(2) . .
C48 C31 C32 107.9(2) . .
C33 C32 C50 120.0(2) . .
C33 C32 C31 120.0(2) . .
C50 C32 C31 107.9(2) . .
C32 C33 C34 120.2(2) . .
C32 C33 C14 119.9(2) . .
C34 C33 C14 108.0(2) . .
C35 C34 C33 120.3(2) . .
C35 C34 C16 119.7(2) . .
C33 C34 C16 107.81(19) . .
C34 C35 C36 120.1(2) . .
C34 C35 C51 119.6(2) . .
C36 C35 C51 108.0(2) . .
C37 C36 C35 120.1(2) . .
C37 C36 C53 119.6(2) . .
C35 C36 C53 108.06(19) . .
C36 C37 C38 120.2(2) . .
C36 C37 C17 119.6(2) . .
C38 C37 C17 108.21(19) . .
C39 C38 C37 120.2(2) . .
C39 C38 C19 119.5(2) . .
C37 C38 C19 107.8(2) . .
C38 C39 C54 119.9(2) . .
C38 C39 C40 120.3(2) . .
C54 C39 C40 107.7(2) . .
C21 C40 C41 119.4(2) . .
C21 C40 C39 119.8(2) . .
C41 C40 C39 108.4(2) . .
C42 C41 C40 119.0(2) . .
C42 C41 C55 120.1(2) . .
C40 C41 C55 108.0(2) . .
C41 C42 C23 120.9(2) . .
C41 C42 C43 119.9(2) . .
C23 C42 C43 108.99(19) . .
C57 C43 C44 120.4(2) . .
C57 C43 C42 120.0(2) . .
C44 C43 C42 108.72(19) . .
C45 C44 C43 120.4(2) . .
C45 C44 C24 122.64(19) . .
C43 C44 C24 109.9(2) . .
C44 C45 C46 119.9(2) . .
C44 C45 C27 121.15(19) . .
C46 C45 C27 107.4(2) . .
C58 C46 C45 120.4(2) . .
C58 C46 C47 120.3(2) . .
C45 C46 C47 108.67(19) . .
C48 C47 C28 120.3(2) . .
C48 C47 C46 119.8(2) . .
C28 C47 C46 109.2(2) . .
C47 C48 C31 119.3(2) . .
C47 C48 C49 119.8(2) . .
C31 C48 C49 108.5(2) . .
C59 C49 C50 120.4(2) . .
C59 C49 C48 120.2(2) . .
C50 C49 C48 107.6(2) . .
C51 C50 C49 119.8(2) . .
C51 C50 C32 119.6(2) . .
C49 C50 C32 108.1(2) . .
C50 C51 C52 119.7(2) . .
C50 C51 C35 120.3(2) . .
C52 C51 C35 107.7(2) . .
C60 C52 C51 120.4(2) . .
C60 C52 C53 119.7(2) . .
C51 C52 C53 108.34(19) . .
C54 C53 C36 120.3(2) . .
C54 C53 C52 120.0(2) . .
C36 C53 C52 107.82(19) . .
C53 C54 C55 120.1(2) . .
C53 C54 C39 119.8(2) . .
C55 C54 C39 108.03(19) . .
C56 C55 C54 119.9(2) . .
C56 C55 C41 120.3(2) . .
C54 C55 C41 107.8(2) . .
C55 C56 C60 120.3(2) . .
C55 C56 C57 119.7(2) . .
C60 C56 C57 107.8(2) . .
C43 C57 C58 119.6(2) . .
C43 C57 C56 120.0(2) . .
C58 C57 C56 107.9(2) . .
C46 C58 C57 119.2(2) . .
C46 C58 C59 119.7(2) . .
C57 C58 C59 108.3(2) . .
C49 C59 C60 120.2(2) . .
C49 C59 C58 120.1(2) . .
C60 C59 C58 107.6(2) . .
C52 C60 C56 120.1(2) . .
C52 C60 C59 119.6(2) . .
C56 C60 C59 108.4(2) . .
F011 C101 F012 107.3(2) . .
F011 C101 F013 107.55(19) . .
F012 C101 F013 106.78(19) . .
F011 C101 C1 112.37(18) . .
F012 C101 C1 111.85(18) . .
F013 C101 C1 110.72(18) . .
F071 C107 F072 106.91(19) . .
F071 C107 F073 107.49(19) . .
F072 C107 F073 107.73(19) . .
F071 C107 C7 111.97(18) . .
F072 C107 C7 112.06(18) . .
F073 C107 C7 110.45(18) . .
F111 C111 F113 107.03(19) . .
F111 C111 F112 107.32(19) . .
F113 C111 F112 107.36(18) . .
F111 C111 C11 112.82(18) . .
F113 C111 C11 110.78(19) . .
F112 C111 C11 111.27(19) . .
F241 C124 F243 107.50(19) . .
F241 C124 F242 107.60(18) . .
F243 C124 F242 107.00(19) . .
F241 C124 C24 112.75(19) . .
F243 C124 C24 110.72(18) . .
F242 C124 C24 111.02(19) . .
C202 C201 H20A 109.5 . .
C202 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
C202 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C203 C202 C204 117.7(2) . 7_556
C203 C202 C201 121.5(2) . .
C204 C202 C201 120.7(2) 7_556 .
C204 C203 C202 120.9(2) . .
C204 C203 H203 119.6 . .
C202 C203 H203 119.6 . .
C203 C204 C202 121.4(2) . 7_556
C203 C204 H204 119.3 . .
C202 C204 H204 119.3 7_556 .
C27 O1 C26 55.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.512(3) .
C1 C101 1.535(3) .
C1 C2 1.542(3) .
C1 C5 1.549(3) .
C2 C12 1.376(3) .
C2 C3 1.442(3) .
C3 C15 1.398(3) .
C3 C4 1.449(3) .
C4 C18 1.394(3) .
C4 C5 1.442(3) .
C5 C6 1.373(3) .
C6 C20 1.447(3) .
C6 C7 1.537(3) .
C7 C8 1.513(3) .
C7 C107 1.537(3) .
C7 C22 1.548(3) .
C8 C25 1.367(3) .
C8 C9 1.481(3) .
C9 C10 1.371(3) .
C10 C26 1.469(3) .
C10 C11 1.515(3) .
C11 C111 1.538(3) .
C11 C12 1.541(3) .
C11 C29 1.549(3) .
C12 C13 1.437(3) .
C13 C14 1.403(3) .
C13 C30 1.453(3) .
C14 C15 1.433(3) .
C14 C33 1.455(3) .
C15 C16 1.455(3) .
C16 C17 1.383(3) .
C16 C34 1.454(3) .
C17 C18 1.457(3) .
C17 C37 1.458(3) .
C18 C19 1.440(3) .
C19 C20 1.395(3) .
C19 C38 1.460(3) .
C20 C21 1.442(3) .
C21 C40 1.400(3) .
C21 C22 1.438(3) .
C22 C23 1.370(3) .
C23 C42 1.438(3) .
C23 C24 1.541(3) .
C24 C25 1.522(3) .
C24 C124 1.537(3) .
C24 C44 1.545(3) .
C25 C26 1.461(3) .
C26 C27 1.374(3) .
C26 O1 1.498(17) .
C27 O1 1.442(17) .
C27 C45 1.479(3) .
C27 C28 1.482(3) .
C28 C29 1.378(3) .
C28 C47 1.444(3) .
C29 C30 1.432(3) .
C30 C31 1.405(3) .
C31 C48 1.442(3) .
C31 C32 1.456(3) .
C32 C33 1.392(3) .
C32 C50 1.456(3) .
C33 C34 1.450(3) .
C34 C35 1.394(3) .
C35 C36 1.450(3) .
C35 C51 1.455(3) .
C36 C37 1.394(3) .
C36 C53 1.450(3) .
C37 C38 1.447(3) .
C38 C39 1.392(3) .
C39 C54 1.451(3) .
C39 C40 1.456(3) .
C40 C41 1.435(3) .
C41 C42 1.399(3) .
C41 C55 1.461(3) .
C42 C43 1.451(3) .
C43 C57 1.404(3) .
C43 C44 1.423(3) .
C44 C45 1.375(3) .
C45 C46 1.446(3) .
C46 C58 1.396(3) .
C46 C47 1.453(4) .
C47 C48 1.397(3) .
C48 C49 1.460(3) .
C49 C59 1.384(4) .
C49 C50 1.451(3) .
C50 C51 1.398(3) .
C51 C52 1.447(3) .
C52 C60 1.397(3) .
C52 C53 1.451(3) .
C53 C54 1.394(3) .
C54 C55 1.450(3) .
C55 C56 1.389(3) .
C56 C60 1.448(3) .
C56 C57 1.462(3) .
C57 C58 1.442(4) .
C58 C59 1.460(3) .
C59 C60 1.450(3) .
C101 F011 1.325(3) .
C101 F012 1.326(3) .
C101 F013 1.335(3) .
C107 F071 1.332(3) .
C107 F072 1.335(3) .
C107 F073 1.338(3) .
C111 F111 1.331(3) .
C111 F113 1.340(3) .
C111 F112 1.343(3) .
C124 F241 1.331(3) .
C124 F243 1.342(3) .
C124 F242 1.344(3) .
C201 C202 1.512(3) .
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
C202 C203 1.393(3) .
C202 C204 1.398(3) 7_556
C203 C204 1.388(3) .
C203 H203 0.9500 .
C204 C202 1.399(3) 7_556
C204 H204 0.9500 .
