#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/33/7053322.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_7053322
loop_
_publ_author_name
'Gruzinskaya, Natalia I.'
'Silin, Andrey I.'
'Pimenova, Anna S.'
'Khavrel, Pavel A.'
'Markov, Vitaliy Yu.'
'Sidorov, Lev N.'
'Kemnitz, Erhard'
'Troyanov, Sergey I.'
_publ_section_title
;
 Synthesis and structure of cycloperfluoroalkylated derivatives of C70,
 C70(C2F4) and C70(C4F8)n, n = 1--6
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              243
_journal_paper_doi               10.1039/b9nj00444k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C82.5 H10.5 F16'
_chemical_formula_weight         1305.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   nodef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.703(2)
_cell_length_b                   28.282(2)
_cell_length_c                   9.9770(10)
_cell_measurement_reflns_used    34500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      5
_cell_volume                     9792.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            57432
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.81
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5196
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         10078
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2591
_refine_ls_wR_factor_ref         0.2881
_reflns_number_gt                5106
_reflns_number_total             10078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00444k.txt
_cod_data_source_block           x70v1231
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_original_formula_sum        'C82.50 H10.50 F16'
_cod_database_code               7053322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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
F71A F 0.70490(18) 0.1415(3) 0.1648(6) 0.117(2) Uani 1 1 d .
F71B F 0.6550(3) 0.0957(3) 0.1660(9) 0.159(3) Uani 1 1 d .
F72A F 0.7402(2) 0.0938(4) 0.3481(15) 0.195(5) Uani 1 1 d .
F72B F 0.7175(4) 0.0470(4) 0.1978(13) 0.234(7) Uani 1 1 d .
F73A F 0.6881(3) 0.0046(2) 0.3745(16) 0.213(6) Uani 1 1 d .
F73B F 0.7110(4) 0.0507(5) 0.5216(17) 0.207(6) Uani 1 1 d .
F74A F 0.6369(3) 0.0378(3) 0.5590(10) 0.156(3) Uani 1 1 d .
F74B F 0.6234(3) 0.0497(2) 0.3486(11) 0.153(3) Uani 1 1 d .
F75A F 0.70483(19) 0.3905(2) 0.1643(6) 0.111(2) Uani 1 1 d .
F75B F 0.6554(3) 0.4383(3) 0.1649(8) 0.146(3) Uani 1 1 d .
F76A F 0.7399(2) 0.4381(3) 0.3477(15) 0.188(5) Uani 1 1 d .
F76B F 0.7188(4) 0.4852(4) 0.1946(12) 0.243(7) Uani 1 1 d .
F77A F 0.7098(3) 0.4856(4) 0.5170(14) 0.191(4) Uani 1 1 d .
F77B F 0.6859(4) 0.5376(3) 0.3699(14) 0.212(6) Uani 1 1 d .
F78A F 0.6373(3) 0.4974(3) 0.5601(11) 0.154(3) Uani 1 1 d .
F78B F 0.6231(3) 0.4874(3) 0.3470(10) 0.148(3) Uani 1 1 d .
C1 C 0.65662(19) 0.2276(3) 0.2664(6) 0.060(2) Uani 1 1 d D
C2 C 0.6364(2) 0.2660(3) 0.2382(6) 0.0540(18) Uani 1 1 d DU
C3 C 0.6565(2) 0.3109(3) 0.2667(6) 0.057(2) Uani 1 1 d .
C4 C 0.69230(17) 0.3111(4) 0.3398(8) 0.075(3) Uani 1 1 d .
C5 C 0.7076(2) 0.2670(3) 0.3883(7) 0.0574(19) Uani 1 1 d .
C6 C 0.69220(17) 0.2270(3) 0.3384(6) 0.0530(19) Uani 1 1 d .
C7 C 0.6963(2) 0.1827(3) 0.4077(10) 0.066(2) Uani 1 1 d .
C8 C 0.6642(3) 0.1491(4) 0.3581(10) 0.091(3) Uani 1 1 d .
C9 C 0.6375(2) 0.1831(3) 0.2853(7) 0.0588(19) Uani 1 1 d .
C10 C 0.5979(2) 0.1823(4) 0.3010(7) 0.076(3) Uani 1 1 d .
C11 C 0.5767(2) 0.2260(4) 0.2903(6) 0.072(3) Uani 1 1 d .
C12 C 0.5955(2) 0.2683(4) 0.2509(6) 0.066(2) Uani 1 1 d .
C13 C 0.5770(2) 0.3096(5) 0.2886(7) 0.079(3) Uani 1 1 d .
C14 C 0.5993(2) 0.3518(4) 0.3002(7) 0.076(3) Uani 1 1 d .
C15 C 0.6374(2) 0.3554(4) 0.2912(7) 0.070(2) Uani 1 1 d .
C16 C 0.6651(2) 0.3896(3) 0.3591(8) 0.071(2) Uani 1 1 d .
C17 C 0.6952(2) 0.3554(3) 0.4094(8) 0.067(2) Uani 1 1 d .
C18 C 0.7093(2) 0.3539(5) 0.5360(8) 0.089(3) Uani 1 1 d .
C19 C 0.72378(19) 0.3078(4) 0.5935(9) 0.099(4) Uani 1 1 d D
C20 C 0.72429(18) 0.2681(3) 0.5216(8) 0.063(2) Uani 1 1 d D
C21 C 0.72418(15) 0.2251(3) 0.5939(8) 0.055(2) Uani 1 1 d .
C22 C 0.7110(2) 0.1819(4) 0.5371(8) 0.075(3) Uani 1 1 d .
C23 C 0.6921(2) 0.1538(5) 0.6454(10) 0.093(4) Uani 1 1 d .
C24 C 0.6603(3) 0.1282(4) 0.6185(8) 0.086(3) Uani 1 1 d .
C25 C 0.6443(3) 0.1199(4) 0.4758(12) 0.094(3) Uani 1 1 d .
C26 C 0.6022(3) 0.1277(3) 0.4944(10) 0.078(3) Uani 1 1 d .
C27 C 0.5795(3) 0.1550(4) 0.4081(8) 0.077(3) Uani 1 1 d .
C28 C 0.5474(2) 0.1807(4) 0.4581(10) 0.086(3) Uani 1 1 d .
C29 C 0.54599(17) 0.2260(3) 0.3836(7) 0.065(2) Uani 1 1 d D
C30 C 0.53329(18) 0.2665(4) 0.4403(7) 0.067(2) Uani 1 1 d D
C31 C 0.54653(19) 0.3102(5) 0.3820(8) 0.090(4) Uani 1 1 d .
C32 C 0.5486(2) 0.3542(5) 0.4615(9) 0.088(3) Uani 1 1 d .
C33 C 0.5807(3) 0.3828(4) 0.4092(8) 0.084(3) Uani 1 1 d .
C34 C 0.6021(3) 0.4097(4) 0.4954(10) 0.090(3) Uani 1 1 d .
C35 C 0.6438(3) 0.4194(3) 0.4769(11) 0.084(3) Uani 1 1 d .
C36 C 0.6588(3) 0.4080(5) 0.6195(11) 0.102(4) Uani 1 1 d .
C37 C 0.6924(3) 0.3820(4) 0.6417(10) 0.086(3) Uani 1 1 d .
C38 C 0.6934(3) 0.3502(7) 0.7643(10) 0.135(6) Uani 1 1 d .
C39 C 0.7140(2) 0.3096(4) 0.7352(7) 0.072(3) Uani 1 1 d .
C40 C 0.7052(2) 0.2632(5) 0.8022(8) 0.086(4) Uani 1 1 d D
C41 C 0.71420(18) 0.2254(4) 0.7322(9) 0.089(4) Uani 1 1 d D
C42 C 0.6951(2) 0.1796(3) 0.7624(7) 0.070(2) Uani 1 1 d .
C43 C 0.6655(2) 0.1814(4) 0.8594(8) 0.074(2) Uani 1 1 d U
C44 C 0.6303(3) 0.1548(5) 0.8338(9) 0.104(4) Uani 1 1 d .
C45 C 0.6283(3) 0.1293(4) 0.7119(12) 0.101(4) Uani 1 1 d .
C46 C 0.5927(3) 0.1273(3) 0.6408(10) 0.082(3) Uani 1 1 d .
C47 C 0.5611(2) 0.1547(4) 0.6872(9) 0.092(4) Uani 1 1 d .
C48 C 0.5372(2) 0.1811(5) 0.5924(9) 0.089(4) Uani 1 1 d .
C49 C 0.52717(16) 0.2242(3) 0.6565(8) 0.060(2) Uani 1 1 d .
C50 C 0.52321(17) 0.2685(4) 0.5835(8) 0.078(3) Uani 1 1 d D
C51 C 0.5271(2) 0.3074(5) 0.6575(9) 0.097(4) Uani 1 1 d D
C52 C 0.5384(2) 0.3532(4) 0.5913(9) 0.081(3) Uani 1 1 d .
C53 C 0.5612(3) 0.3818(4) 0.6809(10) 0.089(3) Uani 1 1 d .
C54 C 0.5927(3) 0.4074(6) 0.6376(11) 0.127(5) Uani 1 1 d .
C55 C 0.6281(3) 0.4044(5) 0.7098(13) 0.107(4) Uani 1 1 d .
C56 C 0.6306(2) 0.3795(5) 0.8307(9) 0.090(3) Uani 1 1 d .
C57 C 0.6642(2) 0.3540(6) 0.8550(9) 0.121(5) Uani 1 1 d .
C58 C 0.6534(3) 0.3052(4) 0.9200(7) 0.079(3) Uani 1 1 d U
C59 C 0.6741(2) 0.2648(4) 0.8969(7) 0.084(3) Uani 1 1 d .
C60 C 0.6536(2) 0.2229(4) 0.9218(7) 0.078(3) Uani 1 1 d .
C61 C 0.6134(2) 0.2234(4) 0.9343(6) 0.069(3) Uani 1 1 d .
C62 C 0.5982(2) 0.1809(6) 0.8787(9) 0.117(5) Uani 1 1 d .
C63 C 0.5628(3) 0.1823(4) 0.8072(8) 0.074(3) Uani 1 1 d .
C64 C 0.54264(18) 0.2271(4) 0.7883(7) 0.088(4) Uani 1 1 d D
C65 C 0.55568(19) 0.2655(4) 0.8497(7) 0.082(3) Uani 1 1 d D
C66 C 0.5431(2) 0.3106(4) 0.7881(7) 0.068(2) Uani 1 1 d .
C67 C 0.5644(2) 0.3538(5) 0.8048(9) 0.099(4) Uani 1 1 d .
C68 C 0.5984(3) 0.3527(5) 0.8749(9) 0.099(4) Uani 1 1 d .
C69 C 0.6140(3) 0.3058(4) 0.9320(6) 0.090(3) Uani 1 1 d DU
C70 C 0.5916(2) 0.2678(5) 0.9267(6) 0.093(4) Uani 1 1 d D
C71 C 0.6839(4) 0.1165(4) 0.251(2) 0.131(6) Uani 1 1 d .
C72 C 0.7104(6) 0.0768(9) 0.305(2) 0.175(8) Uani 1 1 d .
C73 C 0.6867(7) 0.0494(8) 0.413(4) 0.250(18) Uani 1 1 d .
C74 C 0.6482(5) 0.0644(10) 0.457(2) 0.190(10) Uani 1 1 d .
C75 C 0.6492(5) 0.4740(4) 0.448(2) 0.119(4) Uani 1 1 d .
C76 C 0.7094(6) 0.4574(5) 0.296(2) 0.157(8) Uani 1 1 d .
C77 C 0.6884(5) 0.4898(4) 0.391(2) 0.134(5) Uani 1 1 d .
C78 C 0.6830(5) 0.4215(6) 0.2505(18) 0.165(8) Uani 1 1 d .
C79 C 0.4881(10) 0.4824(12) 0.495(4) 0.146(11) Uiso 0.50 1 d P
C80 C 0.4863(8) 0.4819(10) 0.599(3) 0.118(8) Uiso 0.50 1 d P
C81 C 0.436(2) 0.443(3) 0.450(9) 0.33(3) Uiso 0.50 1 d P
C82 C 0.4643(6) 0.4500(8) 0.546(2) 0.087(5) Uiso 0.50 1 d P
C83 C 0.4434(7) 0.4149(8) 0.596(3) 0.207(8) Uiso 1 1 d .
C84 C 0.5285(6) 0.4132(8) 0.105(2) 0.097(6) Uiso 0.50 1 d P
C85 C 0.5534(10) 0.4474(13) 0.077(4) 0.162(12) Uiso 0.50 1 d P
C86 C 0.5104(12) 0.4377(15) 0.010(4) 0.090(11) Uiso 0.25 1 d P
C87 C 0.4866(17) 0.485(2) 0.039(6) 0.14(2) Uiso 0.25 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C6 125.2(8) . .
C2 C1 C9 120.1(7) . .
C6 C1 C9 108.8(7) . .
C1 C2 C12 123.1(8) . .
C1 C2 C3 114.5(7) . .
C12 C2 C3 114.5(7) . .
C15 C3 C4 107.7(8) . .
C15 C3 C2 124.6(7) . .
C4 C3 C2 120.6(8) . .
C17 C4 C5 124.6(8) . .
C17 C4 C3 108.0(8) . .
C5 C4 C3 118.9(9) . .
C6 C5 C4 117.3(7) . .
C6 C5 C20 120.9(7) . .
C4 C5 C20 115.9(8) . .
C5 C6 C1 121.2(7) . .
C5 C6 C7 121.0(7) . .
C1 C6 C7 109.8(7) . .
C22 C7 C6 119.8(9) . .
C22 C7 C8 123.6(8) . .
C6 C7 C8 108.0(7) . .
C9 C8 C7 101.8(8) . .
C9 C8 C71 108.3(10) . .
C7 C8 C71 105.5(8) . .
C9 C8 C25 114.5(7) . .
C7 C8 C25 113.3(9) . .
C71 C8 C25 112.6(10) . .
C10 C9 C1 119.2(8) . .
C10 C9 C8 122.8(8) . .
C1 C9 C8 109.6(7) . .
C9 C10 C11 118.9(8) . .
C9 C10 C27 121.7(8) . .
C11 C10 C27 106.5(7) . .
C29 C11 C12 121.9(9) . .
C29 C11 C10 109.6(8) . .
C12 C11 C10 120.6(7) . .
C13 C12 C11 115.0(8) . .
C13 C12 C2 121.6(9) . .
C11 C12 C2 116.4(8) . .
C12 C13 C31 122.5(10) . .
C12 C13 C14 118.5(8) . .
C31 C13 C14 110.1(10) . .
C15 C14 C13 126.7(10) . .
C15 C14 C33 114.9(9) . .
C13 C14 C33 107.8(8) . .
C14 C15 C3 113.6(9) . .
C14 C15 C16 130.3(9) . .
C3 C15 C16 109.9(7) . .
C17 C16 C15 100.3(7) . .
C17 C16 C78 109.2(8) . .
C15 C16 C78 108.3(10) . .
C17 C16 C35 114.0(7) . .
C15 C16 C35 111.3(7) . .
C78 C16 C35 112.9(10) . .
C18 C17 C4 116.6(9) . .
C18 C17 C16 125.6(9) . .
C4 C17 C16 110.5(7) . .
C17 C18 C37 121.0(10) . .
C17 C18 C19 120.1(10) . .
C37 C18 C19 109.4(8) . .
C20 C19 C39 123.8(10) . .
C20 C19 C18 121.9(8) . .
C39 C19 C18 105.0(9) . .
C19 C20 C21 116.7(8) . .
C19 C20 C5 120.4(8) . .
C21 C20 C5 116.7(8) . .
C20 C21 C41 119.4(9) . .
C20 C21 C22 122.4(7) . .
C41 C21 C22 108.2(7) . .
C7 C22 C21 118.4(8) . .
C7 C22 C23 121.4(9) . .
C21 C22 C23 108.1(8) . .
C24 C23 C42 121.0(8) . .
C24 C23 C22 120.1(8) . .
C42 C23 C22 107.3(10) . .
C23 C24 C45 119.2(11) . .
C23 C24 C25 124.1(8) . .
C45 C24 C25 108.5(10) . .
C26 C25 C24 102.5(9) . .
C26 C25 C74 104.2(10) . .
C24 C25 C74 103.3(10) . .
C26 C25 C8 116.1(8) . .
C24 C25 C8 116.3(9) . .
C74 C25 C8 112.8(11) . .
C27 C26 C25 123.9(8) . .
C27 C26 C46 118.8(9) . .
C25 C26 C46 109.5(9) . .
C26 C27 C28 120.5(8) . .
C26 C27 C10 119.6(8) . .
C28 C27 C10 109.2(9) . .
C48 C28 C27 123.0(9) . .
C48 C28 C29 117.9(10) . .
C27 C28 C29 107.0(7) . .
C30 C29 C11 121.5(8) . .
C30 C29 C28 122.3(8) . .
C11 C29 C28 107.7(8) . .
C29 C30 C31 116.9(8) . .
C29 C30 C50 121.1(9) . .
C31 C30 C50 115.8(9) . .
C13 C31 C30 119.8(11) . .
C13 C31 C32 109.1(10) . .
C30 C31 C32 121.4(8) . .
C52 C32 C33 123.5(11) . .
C52 C32 C31 119.2(11) . .
C33 C32 C31 108.0(8) . .
C34 C33 C32 119.6(8) . .
C34 C33 C14 122.3(8) . .
C32 C33 C14 104.8(10) . .
C33 C34 C54 117.8(11) . .
C33 C34 C35 123.6(9) . .
C54 C34 C35 110.3(10) . .
C34 C35 C36 100.1(8) . .
C34 C35 C75 108.5(10) . .
C36 C35 C75 109.2(11) . .
C34 C35 C16 116.1(9) . .
C36 C35 C16 113.8(9) . .
C75 C35 C16 108.7(9) . .
C37 C36 C55 119.8(11) . .
C37 C36 C35 122.4(9) . .
C55 C36 C35 110.5(10) . .
C36 C37 C18 120.9(9) . .
C36 C37 C38 117.3(8) . .
C18 C37 C38 104.6(10) . .
C57 C38 C39 125.9(15) . .
C57 C38 C37 118.1(13) . .
C39 C38 C37 109.6(9) . .
C38 C39 C19 110.8(9) . .
C38 C39 C40 121.9(9) . .
C19 C39 C40 116.6(10) . .
C41 C40 C59 123.6(10) . .
C41 C40 C39 115.2(8) . .
C59 C40 C39 114.6(10) . .
C40 C41 C21 125.2(9) . .
C40 C41 C42 119.7(8) . .
C21 C41 C42 107.6(9) . .
C23 C42 C43 122.9(9) . .
C23 C42 C41 108.8(7) . .
C43 C42 C41 115.7(9) . .
C60 C43 C42 123.5(9) . .
C60 C43 C44 105.5(9) . .
C42 C43 C44 118.1(9) . .
C62 C44 C45 120.0(9) . .
C62 C44 C43 109.7(13) . .
C45 C44 C43 117.1(8) . .
C44 C45 C46 119.5(10) . .
C44 C45 C24 121.6(11) . .
C46 C45 C24 110.1(11) . .
C47 C46 C45 119.0(11) . .
C47 C46 C26 118.8(9) . .
C45 C46 C26 107.3(9) . .
C46 C47 C63 122.5(9) . .
C46 C47 C48 120.4(9) . .
C63 C47 C48 106.7(10) . .
C28 C48 C49 120.4(10) . .
C28 C48 C47 118.4(10) . .
C49 C48 C47 106.6(9) . .
C48 C49 C64 112.0(8) . .
C48 C49 C50 122.4(8) . .
C64 C49 C50 116.6(9) . .
C51 C50 C49 115.1(8) . .
C51 C50 C30 122.9(9) . .
C49 C50 C30 115.6(9) . .
C50 C51 C66 126.9(10) . .
C50 C51 C52 119.7(8) . .
C66 C51 C52 104.3(9) . .
C32 C52 C53 116.2(10) . .
C32 C52 C51 120.6(11) . .
C53 C52 C51 110.7(8) . .
C54 C53 C52 122.4(9) . .
C54 C53 C67 119.1(10) . .
C52 C53 C67 105.0(10) . .
C53 C54 C55 119.5(12) . .
C53 C54 C34 120.3(11) . .
C55 C54 C34 107.6(10) . .
C36 C55 C56 122.9(11) . .
C36 C55 C54 109.1(11) . .
C56 C55 C54 121.3(10) . .
C57 C56 C55 117.7(9) . .
C57 C56 C68 109.1(12) . .
C55 C56 C68 119.1(9) . .
C38 C57 C56 123.2(12) . .
C38 C57 C58 112.6(14) . .
C56 C57 C58 109.2(8) . .
C59 C58 C69 123.2(10) . .
C59 C58 C57 122.6(8) . .
C69 C58 C57 105.3(9) . .
C58 C59 C60 114.2(9) . .
C58 C59 C40 122.2(10) . .
C60 C59 C40 118.0(11) . .
C43 C60 C61 110.1(9) . .
C43 C60 C59 118.9(8) . .
C61 C60 C59 120.7(10) . .
C60 C61 C62 108.9(10) . .
C60 C61 C70 121.2(9) . .
C62 C61 C70 120.7(8) . .
C44 C62 C63 122.6(12) . .
C44 C62 C61 105.8(9) . .
C63 C62 C61 119.4(11) . .
C62 C63 C47 116.2(10) . .
C62 C63 C64 120.2(10) . .
C47 C63 C64 110.2(8) . .
C65 C64 C49 127.2(9) . .
C65 C64 C63 119.2(7) . .
C49 C64 C63 104.4(9) . .
C64 C65 C70 124.8(9) . .
C64 C65 C66 114.4(7) . .
C70 C65 C66 115.3(9) . .
C51 C66 C67 111.1(9) . .
C51 C66 C65 116.2(9) . .
C67 C66 C65 122.3(8) . .
C68 C67 C66 118.7(12) . .
C68 C67 C53 120.2(10) . .
C66 C67 C53 108.8(8) . .
C67 C68 C56 120.5(11) . .
C67 C68 C69 120.7(11) . .
C56 C68 C69 107.3(9) . .
C70 C69 C58 124.8(11) . .
C70 C69 C68 118.3(8) . .
C58 C69 C68 109.2(9) . .
C69 C70 C65 123.8(10) . .
C69 C70 C61 112.8(8) . .
C65 C70 C61 115.2(9) . .
F71A C71 F71B 102.3(14) . .
F71A C71 C72 106.5(12) . .
F71B C71 C72 108.7(14) . .
F71A C71 C8 111.4(8) . .
F71B C71 C8 109.8(11) . .
C72 C71 C8 117.0(15) . .
F72A C72 F72B 111.2(16) . .
F72A C72 C71 110(2) . .
F72B C72 C71 106.5(17) . .
F72A C72 C73 113(2) . .
F72B C72 C73 109(2) . .
C71 C72 C73 106.6(17) . .
F73A C73 F73B 104(3) . .
F73A C73 C74 113(2) . .
F73B C73 C74 109(3) . .
F73A C73 C72 105(2) . .
F73B C73 C72 102.1(19) . .
C74 C73 C72 123(3) . .
F74A C74 F74B 103.7(17) . .
F74A C74 C73 109(2) . .
F74B C74 C73 104(2) . .
F74A C74 C25 116.3(18) . .
F74B C74 C25 108.9(13) . .
C73 C74 C25 113.5(18) . .
F78A C75 F78B 105.2(12) . .
F78A C75 C77 115.4(12) . .
F78B C75 C77 103.0(14) . .
F78A C75 C35 106.8(12) . .
F78B C75 C35 108.5(11) . .
C77 C75 C35 117.1(11) . .
F76A C76 F76B 110.8(15) . .
F76A C76 C78 110.3(13) . .
F76B C76 C78 109.6(19) . .
F76A C76 C77 114(2) . .
F76B C76 C77 103.8(14) . .
C78 C76 C77 108.5(14) . .
F77B C77 F77A 104.1(13) . .
F77B C77 C76 122.3(15) . .
F77A C77 C76 104.1(15) . .
F77B C77 C75 106.7(12) . .
F77A C77 C75 96.2(14) . .
C76 C77 C75 118.9(11) . .
F75B C78 C76 113.3(14) . .
F75B C78 F75A 101.9(14) . .
C76 C78 F75A 106.4(11) . .
F75B C78 C16 111.0(11) . .
C76 C78 C16 116.7(16) . .
F75A C78 C16 106.0(11) . .
C80 C79 C79 93(3) . 2_665
C80 C79 C82 65(3) . .
C79 C79 C82 157(2) 2_665 .
C80 C79 C80 55(3) . 2_665
C79 C79 C80 37.8(12) 2_665 2_665
C82 C79 C80 120(3) . 2_665
C79 C80 C82 69(3) . .
C79 C80 C80 87(3) . 2_665
C82 C80 C80 155.7(18) . 2_665
C79 C80 C79 49(3) . 2_665
C82 C80 C79 118(2) . 2_665
C80 C80 C79 37.8(12) 2_665 2_665
C82 C81 C83 50(3) . .
C80 C82 C83 134(3) . .
C80 C82 C79 46.7(17) . .
C83 C82 C79 175(3) . .
C80 C82 C81 143(4) . .
C83 C82 C81 77(4) . .
C79 C82 C81 105(4) . .
C82 C83 C81 53(3) . .
C86 C84 C85 77(3) . .
C84 C85 C86 51(2) . .
C84 C86 C87 124(4) . .
C84 C86 C85 51(2) . .
C87 C86 C85 105(3) . .
C87 C87 C86 100(7) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F71A C71 1.334(15) .
F71B C71 1.442(18) .
F72A C72 1.22(3) .
F72B C72 1.38(2) .
F73A C73 1.325(19) .
F73B C73 1.37(4) .
F74A C74 1.326(19) .
F74B C74 1.44(2) .
F75A C78 1.441(18) .
F75B C78 1.370(17) .
F76A C76 1.30(2) .
F76B C76 1.321(19) .
F77A C77 1.47(2) .
F77B C77 1.371(14) .
F78A C75 1.364(17) .
F78B C75 1.406(18) .
C1 C2 1.324(8) .
C1 C6 1.429(10) .
C1 C9 1.435(11) .
C2 C12 1.424(10) .
C2 C3 1.476(11) .
C3 C15 1.443(12) .
C3 C4 1.442(10) .
C4 C17 1.436(13) .
C4 C5 1.440(12) .
C5 C6 1.347(11) .
C5 C20 1.452(11) .
C6 C7 1.437(11) .
C7 C22 1.387(12) .
C7 C8 1.545(14) .
C8 C9 1.520(12) .
C8 C71 1.565(17) .
C8 C25 1.596(13) .
C9 C10 1.386(11) .
C10 C11 1.442(13) .
C10 C27 1.464(11) .
C11 C29 1.414(10) .
C11 C12 1.419(13) .
C12 C13 1.386(14) .
C13 C31 1.410(11) .
C13 C14 1.426(14) .
C14 C15 1.332(12) .
C14 C33 1.537(13) .
C15 C16 1.521(13) .
C16 C17 1.507(12) .
C16 C78 1.541(11) .
C16 C35 1.624(14) .
C17 C18 1.356(12) .
C18 C37 1.446(14) .
C18 C19 1.512(15) .
C19 C20 1.332(9) .
C19 C39 1.455(11) .
C20 C21 1.413(11) .
C21 C41 1.423(12) .
C21 C22 1.422(13) .
C22 C23 1.494(11) .
C23 C24 1.346(15) .
C23 C42 1.380(15) .
C24 C45 1.452(13) .
C24 C25 1.547(16) .
C25 C26 1.490(15) .
C25 C74 1.59(3) .
C26 C27 1.399(12) .
C26 C46 1.497(14) .
C27 C28 1.418(14) .
C28 C48 1.387(13) .
C28 C29 1.484(13) .
C29 C30 1.351(8) .
C30 C31 1.440(13) .
C30 C50 1.471(11) .
C31 C32 1.476(16) .
C32 C52 1.343(13) .
C32 C33 1.471(15) .
C33 C34 1.369(15) .
C34 C54 1.457(14) .
C34 C35 1.484(15) .
C35 C36 1.549(15) .
C35 C75 1.583(14) .
C36 C37 1.397(16) .
C36 C55 1.398(14) .
C37 C38 1.518(18) .
C38 C57 1.365(13) .
C38 C39 1.382(19) .
C39 C40 1.504(13) .
C40 C41 1.316(9) .
C40 C59 1.436(12) .
C41 C42 1.484(14) .
C42 C43 1.413(11) .
C43 C60 1.392(14) .
C43 C44 1.456(14) .
C44 C62 1.410(16) .
C44 C45 1.415(18) .
C45 C46 1.424(15) .
C46 C47 1.422(14) .
C47 C63 1.430(15) .
C47 C48 1.461(13) .
C48 C49 1.419(14) .
C49 C64 1.423(11) .
C49 C50 1.456(12) .
C50 C51 1.334(9) .
C51 C66 1.420(12) .
C51 C52 1.504(14) .
C52 C53 1.442(14) .
C53 C54 1.379(16) .
C53 C67 1.473(15) .
C54 C55 1.426(16) .
C55 C56 1.400(16) .
C56 C57 1.391(16) .
C56 C68 1.422(14) .
C57 C58 1.568(18) .
C58 C59 1.369(14) .
C58 C69 1.372(12) .
C59 C60 1.405(14) .
C60 C61 1.402(11) .
C61 C62 1.427(17) .
C61 C70 1.469(14) .
C62 C63 1.421(12) .
C63 C64 1.461(13) .
C64 C65 1.325(9) .
C65 C70 1.465(11) .
C65 C66 1.482(12) .
C66 C67 1.437(15) .
C67 C68 1.373(13) .
C68 C69 1.540(16) .
C69 C70 1.329(9) .
C71 C72 1.54(2) .
C72 C73 1.57(4) .
C73 C74 1.47(3) .
C75 C77 1.54(2) .
C76 C78 1.44(3) .
C76 C77 1.51(2) .
C79 C80 1.04(3) .
C79 C79 1.29(6) 2_665
C79 C82 1.34(3) .
C79 C80 1.70(3) 2_665
C80 C82 1.30(3) .
C80 C80 1.40(5) 2_665
C80 C79 1.70(3) 2_665
C81 C82 1.38(8) .
C81 C83 1.68(9) .
C82 C83 1.33(3) .
C84 C86 1.33(4) .
C84 C85 1.33(4) .
C85 C86 1.66(5) .
C86 C87 1.60(7) .
C87 C87 1.26(11) 2_665
