#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/56/2215681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215681
loop_
_publ_author_name
'Shustova, Natalia B.'
'Peryshkov, Dimitry V.'
'Kareev, Ivan E.'
'Boltalina, Olga V.'
'Strauss, Steven H.'
_publ_section_title
;1,4,7,11,18,21,24,31,35,39,51,58,61,64-Tetradecakis(trifluoromethyl)-1,4,7,11,18,21,24,31,35,39,51,58,61,64-tetradecahydro(C₇₀--D₅ₕ)[5,6]fullerene
 p-xylene trisolvate
;
_journal_coeditor_code           WK2073
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3928
_journal_page_last               o3929
_journal_paper_doi               10.1107/S1600536807040755
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C84 F42, 3C8 H10'
_chemical_formula_moiety         'C84 F42, 3(C8 H10)'
_chemical_formula_sum            'C108 H30 F42'
_chemical_formula_weight         2125.32
_chemical_name_systematic
;
1,4,7,11,18,21,24,31,35,39,51,58,61,64-Tetradecakis(trifluoromethyl)-
1,4,7,11,18,21,24,31,35,39,51,58,61,64-
tetradecahydro(C₇₀-D₅ₕ)[5,6]fullerene p-xylene trisolvate
;
_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                 107.070(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4423(16)
_cell_length_b                   14.1495(7)
_cell_length_c                   22.6519(11)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.67
_cell_volume                     7795.4(8)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω'
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            130931
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0719P)²+26.7468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                6651
_reflns_number_total             9305
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wk2073.cif
_cod_data_source_block           I
_cod_original_cell_volume        7795.4(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215681
_cod_database_fobs_code          2215681
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 -0.08268(11) 0.48440(17) 0.79209(11) 0.0160(5) Uani d . 1
C C2 -0.03691(10) 0.46569(17) 0.85024(11) 0.0155(5) Uani d . 1
C C3 0.01826(10) 0.46278(16) 0.83587(11) 0.0154(5) Uani d . 1
C C4 0.02365(10) 0.44834(16) 0.77873(11) 0.0147(5) Uani d . 1
C C5 0.08103(11) 0.45187(17) 0.77182(11) 0.0160(5) Uani d . 1
C C6 0.12112(10) 0.55193(17) 0.71344(11) 0.0160(5) Uani d . 1
C C7 -0.15208(10) 0.74444(18) 0.75467(11) 0.0169(5) Uani d . 1
C C8 -0.13424(10) 0.71890(17) 0.81628(11) 0.0166(5) Uani d . 1
C C9 -0.12683(10) 0.61496(17) 0.83788(11) 0.0163(5) Uani d . 1
C C10 -0.07032(10) 0.61925(18) 0.88728(11) 0.0157(5) Uani d . 1
C C11 -0.02992(11) 0.55333(17) 0.89099(11) 0.0152(5) Uani d . 1
C C12 0.02623(10) 0.57981(17) 0.91181(10) 0.0147(5) Uani d . 1
C C13 0.06281(11) 0.51229(17) 0.88946(11) 0.0171(5) Uani d . 1
C C14 0.10346(10) 0.56652(17) 0.86427(11) 0.0145(5) Uani d . 1
C C15 0.11537(10) 0.52832(17) 0.81343(11) 0.0155(5) Uani d . 1
C C16 0.14151(10) 0.58187(18) 0.77804(11) 0.0166(5) Uani d . 1
C C17 0.15683(10) 0.67436(18) 0.79395(11) 0.0166(5) Uani d . 1
C C18 -0.07696(11) 0.85962(17) 0.83726(11) 0.0170(5) Uani d . 1
C C19 -0.09497(11) 0.77643(18) 0.85807(11) 0.0166(5) Uani d . 1
C C20 -0.05573(10) 0.71536(17) 0.90126(10) 0.0154(5) Uani d . 1
C C21 -0.00067(11) 0.74112(17) 0.92113(10) 0.0157(5) Uani d . 1
C C22 0.04088(10) 0.67163(17) 0.92801(10) 0.0152(5) Uani d . 1
C C23 0.09401(10) 0.71747(17) 0.92343(11) 0.0157(5) Uani d . 1
C C24 0.11795(10) 0.66342(17) 0.87978(11) 0.0148(5) Uani d . 1
C C25 0.14403(10) 0.71565(17) 0.84463(11) 0.0157(5) Uani d . 1
C C26 0.13972(11) 0.82482(17) 0.83513(11) 0.0167(5) Uani d . 1
C C27 0.13535(10) 0.83146(17) 0.76627(11) 0.0164(5) Uani d . 1
C C28 0.09857(11) 0.88846(17) 0.72555(11) 0.0169(5) Uani d . 1
C C29 0.05705(11) 0.95174(17) 0.74390(12) 0.0177(5) Uani d . 1
C C30 0.04806(11) 0.91925(17) 0.80457(11) 0.0168(5) Uani d . 1
C C31 -0.00411(11) 0.93096(16) 0.81014(11) 0.0176(5) Uani d . 1
C C32 -0.01942(11) 0.88503(16) 0.85809(11) 0.0162(5) Uani d . 1
C C33 0.01818(11) 0.82719(17) 0.89960(11) 0.0160(5) Uani d . 1
C C34 0.07156(11) 0.81482(17) 0.89430(11) 0.0164(5) Uani d . 1
C C35 0.08718(10) 0.85996(17) 0.84767(11) 0.0158(5) Uani d . 1
C C36 -0.04668(12) 0.37394(19) 0.88469(12) 0.0224(6) Uani d . 1
C C37 0.10842(12) 0.35315(18) 0.78534(12) 0.0211(5) Uani d . 1
C C38 -0.17389(11) 0.58456(19) 0.86314(12) 0.0216(5) Uani d . 1
C C39 0.09405(11) 0.44407(19) 0.94399(12) 0.0214(6) Uani d . 1
C C40 0.13581(11) 0.72325(18) 0.98796(11) 0.0194(5) Uani d . 1
C C41 0.19157(11) 0.87962(19) 0.87432(12) 0.0209(5) Uani d . 1
C C42 0.07547(12) 1.05667(18) 0.74822(12) 0.0223(6) Uani d . 1
C C43 0.21133(13) -0.0831(3) 0.15373(16) 0.0399(8) Uani d . 1
C C44 0.22565(14) -0.0842(3) 0.09892(17) 0.0431(9) Uani d . 1
H H44 0.2274 -0.1419 0.0798 0.052 Uiso calc R 1
C C45 0.23724(14) -0.0025(3) 0.07215(18) 0.0452(9) Uani d . 1
H H45 0.2460 -0.0059 0.0351 0.054 Uiso calc R 1
C C46 0.23610(15) 0.0854(3) 0.0997(2) 0.0483(9) Uani d . 1
C C47 0.22347(15) 0.0864(3) 0.1556(2) 0.0505(10) Uani d . 1
H H47 0.2231 0.1437 0.1756 0.061 Uiso calc R 1
C C48 0.21147(15) 0.0043(3) 0.18204(18) 0.0452(9) Uani d . 1
H H48 0.2033 0.0075 0.2194 0.054 Uiso calc R 1
C C49 0.19740(16) -0.1722(3) 0.18156(19) 0.0495(10) Uani d . 1
H H49A 0.1602 -0.1901 0.1605 0.074 Uiso calc R 1
H H49B 0.2011 -0.1619 0.2245 0.074 Uiso calc R 1
H H49C 0.2219 -0.2217 0.1775 0.074 Uiso calc R 1
C C50 0.24732(19) 0.1753(3) 0.0697(2) 0.0653(13) Uani d . 1
H H50A 0.2131 0.2028 0.0460 0.098 Uiso calc R 1
H H50B 0.2694 0.1613 0.0430 0.098 Uiso calc R 1
H H50C 0.2665 0.2191 0.1011 0.098 Uiso calc R 1
C C51 0.04232(15) 0.0553(2) -0.01127(15) 0.0338(7) Uani d . 1
C C52 0.05432(14) -0.0201(2) 0.03007(14) 0.0339(7) Uani d . 1
H H52 0.0908 -0.0345 0.0507 0.041 Uiso calc R 1
C C53 0.01247(15) -0.0740(2) 0.04073(14) 0.0342(7) Uani d . 1
H H53 0.0215 -0.1241 0.0685 0.041 Uiso calc R 1
C C54 0.08786(19) 0.1138(3) -0.0231(2) 0.0563(11) Uani d . 1
H H54A 0.0777 0.1322 -0.0658 0.084 Uiso calc R 1
H H54B 0.1210 0.0771 -0.0136 0.084 Uiso calc R 1
H H54C 0.0938 0.1692 0.0024 0.084 Uiso calc R 1
F F361 -0.10036(7) 0.35690(12) 0.87384(8) 0.0321(4) Uani d . 1
F F362 -0.02505(8) 0.38325(12) 0.94590(7) 0.0316(4) Uani d . 1
F F363 -0.02429(7) 0.29735(11) 0.86770(8) 0.0287(4) Uani d . 1
F F371 0.11667(8) 0.32738(12) 0.84394(8) 0.0348(4) Uani d . 1
F F372 0.07692(8) 0.28743(11) 0.74981(8) 0.0325(4) Uani d . 1
F F373 0.15695(7) 0.35158(12) 0.77421(9) 0.0330(4) Uani d . 1
F F381 -0.16901(7) 0.49526(11) 0.88247(7) 0.0266(4) Uani d . 1
F F382 -0.17586(7) 0.63905(12) 0.91103(8) 0.0291(4) Uani d . 1
F F383 -0.22224(7) 0.59329(13) 0.81948(8) 0.0302(4) Uani d . 1
F F391 0.07719(8) 0.35491(12) 0.93486(8) 0.0322(4) Uani d . 1
F F392 0.14813(7) 0.44451(13) 0.95243(8) 0.0316(4) Uani d . 1
F F393 0.08619(7) 0.47138(12) 0.99746(7) 0.0284(4) Uani d . 1
F F401 0.14444(7) 0.63742(12) 1.01375(7) 0.0278(4) Uani d . 1
F F402 0.18459(7) 0.75489(14) 0.98599(7) 0.0337(4) Uani d . 1
F F403 0.11813(7) 0.77886(12) 1.02572(7) 0.0266(4) Uani d . 1
F F411 0.23546(8) 0.82497(14) 0.88972(11) 0.0487(6) Uani d . 1
F F412 0.20312(9) 0.95185(15) 0.84387(9) 0.0495(6) Uani d . 1
F F413 0.18514(9) 0.91388(17) 0.92594(9) 0.0493(6) Uani d . 1
F F421 0.05096(11) 1.10843(13) 0.78088(12) 0.0590(7) Uani d . 1
F F422 0.12873(8) 1.06442(13) 0.77648(11) 0.0484(6) Uani d . 1
F F423 0.06605(9) 1.09499(12) 0.69320(8) 0.0439(5) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C6 C1 C2 2_556 . 124.1(2)
C6 C1 C5 2_556 2_556 110.2(2)
C2 C1 C5 . 2_556 123.1(2)
C1 C2 C11 . . 108.1(2)
C1 C2 C3 . . 109.9(2)
C11 C2 C3 . . 101.5(2)
C1 C2 C36 . . 112.7(2)
C11 C2 C36 . . 112.2(2)
C3 C2 C36 . . 111.8(2)
C4 C3 C2 . . 124.2(2)
C4 C3 C13 . . 123.7(2)
C2 C3 C13 . . 108.9(2)
C3 C4 C4 . 2_556 123.5(3)
C3 C4 C5 . . 117.7(2)
C4 C4 C5 2_556 . 117.7(3)
C4 C5 C15 . . 110.7(2)
C4 C5 C1 . 2_556 113.7(2)
C15 C5 C1 . 2_556 101.6(2)
C4 C5 C37 . . 109.9(2)
C15 C5 C37 . . 111.9(2)
C1 C5 C37 2_556 . 108.8(2)
C1 C6 C16 2_556 . 109.4(2)
C1 C6 C9 2_556 2_556 125.5(2)
C16 C6 C9 . 2_556 120.9(2)
C8 C7 C27 . 2_556 121.2(2)
C8 C7 C17 . 2_556 120.9(2)
C27 C7 C17 2_556 2_556 107.5(2)
C7 C8 C19 . . 118.9(2)
C7 C8 C9 . . 122.8(2)
C19 C8 C9 . . 109.9(2)
C6 C9 C38 2_556 . 112.7(2)
C6 C9 C10 2_556 . 107.6(2)
C38 C9 C10 . . 113.8(2)
C6 C9 C8 2_556 . 110.5(2)
C38 C9 C8 . . 110.5(2)
C10 C9 C8 . . 101.2(2)
C11 C10 C20 . . 119.7(2)
C11 C10 C9 . . 122.7(2)
C20 C10 C9 . . 109.1(2)
C10 C11 C12 . . 120.3(2)
C10 C11 C2 . . 124.3(2)
C12 C11 C2 . . 110.1(2)
C22 C12 C11 . . 120.5(2)
C22 C12 C13 . . 122.7(2)
C11 C12 C13 . . 112.3(2)
C12 C13 C14 . . 110.9(2)
C12 C13 C3 . . 99.5(2)
C14 C13 C3 . . 110.6(2)
C12 C13 C39 . . 109.8(2)
C14 C13 C39 . . 111.0(2)
C3 C13 C39 . . 114.6(2)
C15 C14 C24 . . 118.2(2)
C15 C14 C13 . . 116.9(2)
C24 C14 C13 . . 122.8(2)
C14 C15 C16 . . 121.4(2)
C14 C15 C5 . . 124.3(2)
C16 C15 C5 . . 108.1(2)
C17 C16 C15 . . 120.4(2)
C17 C16 C6 . . 121.6(2)
C15 C16 C6 . . 109.0(2)
C16 C17 C25 . . 119.3(2)
C16 C17 C7 . 2_556 119.4(2)
C25 C17 C7 . 2_556 110.2(2)
C19 C18 C28 . 2_556 120.7(2)
C19 C18 C32 . . 120.1(2)
C28 C18 C32 2_556 . 108.1(2)
C18 C19 C8 . . 119.8(2)
C18 C19 C20 . . 119.9(2)
C8 C19 C20 . . 108.5(2)
C21 C20 C10 . . 119.8(2)
C21 C20 C19 . . 119.3(2)
C10 C20 C19 . . 109.6(2)
C20 C21 C22 . . 120.1(2)
C20 C21 C33 . . 121.0(2)
C22 C21 C33 . . 108.1(2)
C12 C22 C21 . . 119.5(2)
C12 C22 C23 . . 124.0(2)
C21 C22 C23 . . 110.1(2)
C24 C23 C22 . . 111.3(2)
C24 C23 C40 . . 110.5(2)
C22 C23 C40 . . 109.7(2)
C24 C23 C34 . . 109.71(19)
C22 C23 C34 . . 100.5(2)
C40 C23 C34 . . 114.9(2)
C25 C24 C14 . . 119.9(2)
C25 C24 C23 . . 117.2(2)
C14 C24 C23 . . 121.3(2)
C24 C25 C17 . . 120.7(2)
C24 C25 C26 . . 125.5(2)
C17 C25 C26 . . 108.8(2)
C35 C26 C27 . . 111.3(2)
C35 C26 C25 . . 109.1(2)
C27 C26 C25 . . 100.50(19)
C35 C26 C41 . . 111.8(2)
C27 C26 C41 . . 110.2(2)
C25 C26 C41 . . 113.6(2)
C28 C27 C7 . 2_556 119.7(2)
C28 C27 C26 . . 123.6(2)
C7 C27 C26 2_556 . 110.2(2)
C27 C28 C18 . 2_556 119.4(2)
C27 C28 C29 . . 123.5(2)
C18 C28 C29 2_556 . 110.1(2)
C30 C29 C28 . . 111.4(2)
C30 C29 C42 . . 110.7(2)
C28 C29 C42 . . 110.9(2)
C30 C29 C31 . 2_556 109.0(2)
C28 C29 C31 . 2_556 100.51(19)
C42 C29 C31 . 2_556 113.9(2)
C31 C30 C35 . . 120.0(2)
C31 C30 C29 . . 116.6(2)
C35 C30 C29 . . 121.9(2)
C30 C31 C32 . . 120.3(2)
C30 C31 C29 . 2_556 125.7(2)
C32 C31 C29 . 2_556 108.7(2)
C33 C32 C31 . . 119.9(2)
C33 C32 C18 . . 120.2(2)
C31 C32 C18 . . 110.1(2)
C32 C33 C34 . . 120.2(2)
C32 C33 C21 . . 119.5(2)
C34 C33 C21 . . 110.3(2)
C35 C34 C33 . . 120.4(2)
C35 C34 C23 . . 125.2(2)
C33 C34 C23 . . 108.4(2)
C34 C35 C30 . . 119.2(2)
C34 C35 C26 . . 116.9(2)
C30 C35 C26 . . 122.1(2)
F363 C36 F361 . . 107.5(2)
F363 C36 F362 . . 107.4(2)
F361 C36 F362 . . 107.2(2)
F363 C36 C2 . . 112.7(2)
F361 C36 C2 . . 111.1(2)
F362 C36 C2 . . 110.9(2)
F373 C37 F371 . . 107.5(2)
F373 C37 F372 . . 107.5(2)
F371 C37 F372 . . 107.5(2)
F373 C37 C5 . . 111.5(2)
F371 C37 C5 . . 111.9(2)
F372 C37 C5 . . 110.7(2)
F381 C38 F383 . . 107.9(2)
F381 C38 F382 . . 107.5(2)
F383 C38 F382 . . 107.4(2)
F381 C38 C9 . . 112.4(2)
F383 C38 C9 . . 110.3(2)
F382 C38 C9 . . 111.0(2)
F391 C39 F392 . . 107.4(2)
F391 C39 F393 . . 106.7(2)
F392 C39 F393 . . 106.9(2)
F391 C39 C13 . . 113.1(2)
F392 C39 C13 . . 111.7(2)
F393 C39 C13 . . 110.8(2)
F402 C40 F403 . . 108.4(2)
F402 C40 F401 . . 106.5(2)
F403 C40 F401 . . 107.4(2)
F402 C40 C23 . . 112.2(2)
F403 C40 C23 . . 111.8(2)
F401 C40 C23 . . 110.3(2)
F412 C41 F411 . . 107.0(2)
F412 C41 F413 . . 106.5(2)
F411 C41 F413 . . 107.3(2)
F412 C41 C26 . . 111.7(2)
F411 C41 C26 . . 111.6(2)
F413 C41 C26 . . 112.5(2)
F423 C42 F421 . . 108.5(2)
F423 C42 F422 . . 107.5(2)
F421 C42 F422 . . 105.6(2)
F423 C42 C29 . . 111.5(2)
F421 C42 C29 . . 112.5(2)
F422 C42 C29 . . 111.0(2)
C44 C43 C48 . . 117.1(4)
C44 C43 C49 . . 121.4(3)
C48 C43 C49 . . 121.5(3)
C45 C44 C43 . . 121.9(3)
C45 C44 H44 . . 119.1
C43 C44 H44 . . 119.1
C44 C45 C46 . . 121.1(4)
C44 C45 H45 . . 119.5
C46 C45 H45 . . 119.5
C47 C46 C45 . . 117.1(4)
C47 C46 C50 . . 121.7(4)
C45 C46 C50 . . 121.2(4)
C48 C47 C46 . . 121.7(4)
C48 C47 H47 . . 119.2
C46 C47 H47 . . 119.2
C47 C48 C43 . . 121.2(4)
C47 C48 H48 . . 119.4
C43 C48 H48 . . 119.4
C43 C49 H49A . . 109.5
C43 C49 H49B . . 109.5
H49A C49 H49B . . 109.5
C43 C49 H49C . . 109.5
H49A C49 H49C . . 109.5
H49B C49 H49C . . 109.5
C46 C50 H50A . . 109.5
C46 C50 H50B . . 109.5
H50A C50 H50B . . 109.5
C46 C50 H50C . . 109.5
H50A C50 H50C . . 109.5
H50B C50 H50C . . 109.5
C53 C51 C52 5 . 117.5(3)
C53 C51 C54 5 . 121.8(3)
C52 C51 C54 . . 120.7(3)
C53 C52 C51 . . 120.7(3)
C53 C52 H52 . . 119.7
C51 C52 H52 . . 119.7
C51 C53 C52 5 . 121.8(3)
C51 C53 H53 5 . 119.1
C52 C53 H53 . . 119.1
C51 C54 H54A . . 109.5
C51 C54 H54B . . 109.5
H54A C54 H54B . . 109.5
C51 C54 H54C . . 109.5
H54A C54 H54C . . 109.5
H54B C54 H54C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C6 2_556 1.346(4)
C1 C2 . 1.504(3)
C1 C5 2_556 1.532(3)
C2 C11 . 1.525(3)
C2 C3 . 1.532(4)
C2 C36 . 1.572(3)
C3 C4 . 1.356(3)
C3 C13 . 1.562(3)
C4 C4 2_556 1.491(5)
C4 C5 . 1.514(4)
C5 C15 . 1.529(3)
C5 C1 2_556 1.532(3)
C5 C37 . 1.551(3)
C6 C1 2_556 1.346(4)
C6 C16 . 1.464(3)
C6 C9 2_556 1.506(3)
C7 C8 . 1.383(3)
C7 C27 2_556 1.429(4)
C7 C17 2_556 1.460(3)
C8 C19 . 1.415(4)
C8 C9 . 1.544(3)
C9 C6 2_556 1.506(3)
C9 C38 . 1.532(4)
C9 C10 . 1.542(3)
C10 C11 . 1.372(4)
C10 C20 . 1.421(3)
C11 C12 . 1.417(4)
C12 C22 . 1.372(3)
C12 C13 . 1.521(3)
C13 C14 . 1.526(4)
C13 C39 . 1.585(3)
C14 C15 . 1.384(3)
C14 C24 . 1.436(3)
C15 C16 . 1.404(4)
C16 C17 . 1.383(4)
C17 C25 . 1.409(3)
C17 C7 2_556 1.460(3)
C18 C19 . 1.394(4)
C18 C28 2_556 1.426(3)
C18 C32 . 1.445(4)
C19 C20 . 1.459(3)
C20 C21 . 1.389(4)
C21 C22 . 1.418(3)
C21 C33 . 1.445(3)
C22 C23 . 1.530(4)
C23 C24 . 1.513(3)
C23 C40 . 1.537(3)
C23 C34 . 1.561(3)
C24 C25 . 1.389(4)
C25 C26 . 1.559(3)
C26 C35 . 1.529(4)
C26 C27 . 1.534(3)
C26 C41 . 1.563(4)
C27 C28 . 1.368(4)
C27 C7 2_556 1.429(4)
C28 C18 2_556 1.426(3)
C28 C29 . 1.532(4)
C29 C30 . 1.529(3)
C29 C42 . 1.551(3)
C29 C31 2_556 1.559(4)
C30 C31 . 1.380(4)
C30 C35 . 1.441(3)
C31 C32 . 1.415(4)
C31 C29 2_556 1.559(4)
C32 C33 . 1.393(3)
C33 C34 . 1.409(4)
C34 C35 . 1.388(4)
C36 F363 . 1.333(3)
C36 F361 . 1.337(3)
C36 F362 . 1.340(3)
C37 F373 . 1.331(3)
C37 F371 . 1.333(3)
C37 F372 . 1.333(3)
C38 F381 . 1.331(3)
C38 F383 . 1.339(3)
C38 F382 . 1.344(3)
C39 F391 . 1.329(3)
C39 F392 . 1.332(3)
C39 F393 . 1.341(3)
C40 F402 . 1.332(3)
C40 F403 . 1.334(3)
C40 F401 . 1.338(3)
C41 F412 . 1.314(3)
C41 F411 . 1.318(3)
C41 F413 . 1.319(3)
C42 F423 . 1.315(3)
C42 F421 . 1.321(3)
C42 F422 . 1.322(3)
C43 C44 . 1.393(5)
C43 C48 . 1.393(5)
C43 C49 . 1.498(6)
C44 C45 . 1.378(6)
C44 H44 . 0.9300
C45 C46 . 1.396(5)
C45 H45 . 0.9300
C46 C47 . 1.394(6)
C46 C50 . 1.509(6)
C47 C48 . 1.380(6)
C47 H47 . 0.9300
C48 H48 . 0.9300
C49 H49A . 0.9600
C49 H49B . 0.9600
C49 H49C . 0.9600
C50 H50A . 0.9600
C50 H50B . 0.9600
C50 H50C . 0.9600
C51 C53 5 1.383(5)
C51 C52 . 1.393(5)
C51 C54 . 1.511(5)
C52 C53 . 1.387(5)
C52 H52 . 0.9300
C53 C51 5 1.383(5)
C53 H53 . 0.9300
C54 H54A . 0.9600
C54 H54B . 0.9600
C54 H54C . 0.9600
