#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:07:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180124 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/22/7102280.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_7102280
loop_
_publ_author_name
'Omelyanyuk, Nadezhda A'
'Goryunkov, Alexey A'
'Tamm, Nadezhda B'
'Avdoshenko, Stanislav M'
'Ioffe, Ilya N'
'Sidorov, Lev N'
'Kemnitz, Erhard'
'Troyanov, Sergey I'
_publ_section_title
;
 New trifluoromethylated derivatives of [60]fullerene, C60(CF3)n with n
 = 12 and 14.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4794
_journal_page_last               4796
_journal_paper_doi               10.1039/b709684d
_journal_year                    2007
_chemical_formula_sum            'C74 F42'
_chemical_formula_weight         1686.74
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2190(2)
_cell_length_b                   13.8820(2)
_cell_length_c                   35.5411(5)
_cell_measurement_reflns_used    19847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     5535.00(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.763
_diffrn_measured_fraction_theta_max 0.763
_diffrn_measurement_device_type  MAR345
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2 beam line, BESSY, Berlin'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.91000
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            25510
_diffrn_reflns_theta_full        33.70
_diffrn_reflns_theta_max         33.70
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.0111(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1111
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1517
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+85.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3491
_refine_ls_wR_factor_ref         0.3577
_reflns_number_gt                6826
_reflns_number_total             8031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709684d.txt
_cod_data_source_block           60p7p1n
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7102280
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
F61A F 0.5973(9) 0.0879(8) 0.2451(3) 0.081(3) Uani 1 1 d .
F61B F 0.4831(9) 0.1939(8) 0.2226(3) 0.068(3) Uani 1 1 d .
F61C F 0.4149(9) 0.0519(8) 0.2339(3) 0.078(3) Uani 1 1 d .
F62A F 0.5524(11) -0.1345(7) 0.3438(5) 0.109(5) Uani 1 1 d .
F62B F 0.5856(10) -0.0681(7) 0.2912(4) 0.103(5) Uani 1 1 d .
F62C F 0.4116(9) -0.1227(7) 0.3047(5) 0.117(6) Uani 1 1 d .
F63A F 0.8113(8) 0.2019(6) 0.2921(3) 0.063(3) Uani 1 1 d .
F63B F 0.7917(8) 0.3546(6) 0.2929(3) 0.063(3) Uani 1 1 d .
F63C F 0.6929(9) 0.2706(8) 0.2535(2) 0.069(3) Uani 1 1 d .
F64A F 0.0510(9) 0.1991(9) 0.2493(3) 0.077(3) Uani 1 1 d .
F64B F 0.0242(9) 0.0622(8) 0.2779(4) 0.092(4) Uani 1 1 d .
F64C F 0.1659(9) 0.0798(9) 0.2386(4) 0.102(5) Uani 1 1 d .
F65A F 0.0250(10) -0.0684(7) 0.3402(5) 0.141(7) Uani 1 1 d .
F65B F 0.1882(12) -0.1474(7) 0.3504(6) 0.141(7) Uani 1 1 d .
F65C F 0.1561(10) -0.0853(8) 0.2961(5) 0.109(5) Uani 1 1 d .
F66A F 0.8332(8) 0.0692(7) 0.3424(3) 0.072(3) Uani 1 1 d .
F66B F 0.7474(10) -0.0504(7) 0.3691(4) 0.104(5) Uani 1 1 d .
F66C F 0.8357(10) 0.0550(8) 0.4021(4) 0.087(4) Uani 1 1 d .
F67A F 0.0339(8) 0.3794(7) 0.2626(3) 0.064(3) Uani 1 1 d .
F67B F 0.1900(10) 0.3596(11) 0.2293(3) 0.097(4) Uani 1 1 d .
F67C F 0.1717(11) 0.4880(8) 0.2593(4) 0.103(4) Uani 1 1 d .
F68A F 0.2948(12) -0.1598(10) 0.4247(6) 0.164(9) Uani 1 1 d .
F68B F 0.1163(14) -0.1063(8) 0.4229(7) 0.182(11) Uani 1 1 d .
F68C F 0.2244(14) -0.0889(11) 0.4739(5) 0.144(6) Uani 1 1 d U
F69A F 0.5376(16) 0.6455(10) 0.4381(5) 0.070(5) Uani 0.595(9) 1 d P
F69B F 0.6610(15) 0.6095(10) 0.3941(5) 0.065(5) Uani 0.595(9) 1 d P
F69C F 0.6833(11) 0.5730(12) 0.4554(5) 0.128(6) Uani 1 1 d .
F69D F 0.687(2) 0.2593(14) 0.5123(6) 0.055(6) Uani 0.405(9) 1 d P
F69E F 0.690(2) 0.4056(15) 0.4974(6) 0.060(6) Uani 0.405(9) 1 d P
F69F F 0.5560(17) 0.3575(15) 0.5346(5) 0.047(5) Uani 0.405(9) 1 d P
F70A F 0.3046(11) 0.6591(6) 0.3362(4) 0.101(4) Uani 1 1 d .
F70B F 0.1629(11) 0.6510(7) 0.3751(5) 0.115(5) Uani 1 1 d .
F70C F 0.1340(15) 0.6053(8) 0.3190(5) 0.127(6) Uani 1 1 d .
F71A F -0.0969(11) 0.4295(10) 0.4232(4) 0.110(5) Uani 1 1 d .
F71B F -0.1012(8) 0.4369(8) 0.3640(3) 0.080(3) Uani 1 1 d .
F71C F -0.0142(10) 0.5445(7) 0.3965(7) 0.170(9) Uani 1 1 d .
F72A F -0.0926(12) 0.2810(13) 0.4634(4) 0.130(6) Uani 1 1 d .
F72B F 0.0240(15) 0.2654(14) 0.5100(4) 0.149(6) Uani 1 1 d U
F72C F -0.0280(14) 0.1459(15) 0.4825(5) 0.151(7) Uani 1 1 d U
F73A F 0.242(2) 0.0420(19) 0.5249(6) 0.197(10) Uani 1 1 d U
F73B F 0.2258(18) 0.2040(15) 0.5437(5) 0.158(7) Uani 1 1 d U
F73C F 0.3795(16) 0.1258(12) 0.5434(3) 0.126(6) Uani 1 1 d .
F74A F 0.1265(18) 0.6172(11) 0.4385(5) 0.078(6) Uani 0.595(9) 1 d P
F74B F 0.3049(17) 0.6489(11) 0.4526(6) 0.086(6) Uani 0.595(9) 1 d P
F74C F 0.1976(19) 0.5512(10) 0.4871(5) 0.080(6) Uani 0.595(9) 1 d P
F74D F 0.1488(19) 0.4305(17) 0.5175(7) 0.066(7) Uani 0.405(9) 1 d P
F74E F 0.181(2) 0.2963(18) 0.5406(7) 0.066(7) Uani 0.405(9) 1 d PU
C1 C 0.4588(14) 0.1533(10) 0.2879(5) 0.055(5) Uani 1 1 d .
C2 C 0.3858(13) 0.0767(9) 0.3089(5) 0.051(4) Uani 1 1 d .
C3 C 0.4727(14) 0.0204(11) 0.3353(5) 0.059(5) Uani 1 1 d .
C4 C 0.5778(15) 0.0958(10) 0.3401(5) 0.060(5) Uani 1 1 d .
C5 C 0.5617(11) 0.1685(9) 0.3140(4) 0.037(3) Uani 1 1 d .
C6 C 0.6298(12) 0.2626(9) 0.3169(4) 0.039(3) Uani 1 1 d .
C7 C 0.5423(14) 0.3457(10) 0.3108(4) 0.044(4) Uani 1 1 d .
C8 C 0.4304(12) 0.3370(10) 0.2949(4) 0.046(4) Uani 1 1 d .
C9 C 0.3781(14) 0.2425(9) 0.2857(4) 0.045(4) Uani 1 1 d .
C10 C 0.2592(14) 0.2471(11) 0.2882(4) 0.052(4) Uani 1 1 d .
C11 C 0.1885(14) 0.1560(11) 0.2989(4) 0.054(4) Uani 1 1 d .
C12 C 0.2690(13) 0.0760(9) 0.3135(5) 0.049(4) Uani 1 1 d .
C13 C 0.2090(15) 0.0228(11) 0.3471(6) 0.069(6) Uani 1 1 d .
C14 C 0.2983(16) 0.0021(9) 0.3775(5) 0.058(5) Uani 1 1 d .
C15 C 0.4107(18) 0.0039(11) 0.3726(6) 0.067(5) Uani 1 1 d .
C16 C 0.4770(18) 0.0204(13) 0.4054(7) 0.081(7) Uani 1 1 d .
C17 C 0.5865(14) 0.0762(13) 0.4106(5) 0.060(5) Uani 1 1 d .
C18 C 0.6529(15) 0.1022(11) 0.3740(5) 0.058(5) Uani 1 1 d .
C19 C 0.6776(13) 0.2095(12) 0.3829(4) 0.050(4) Uani 1 1 d .
C20 C 0.6694(15) 0.2794(10) 0.3573(4) 0.049(4) Uani 1 1 d .
C21 C 0.6345(13) 0.3750(11) 0.3682(4) 0.047(4) Uani 1 1 d .
C22 C 0.5580(14) 0.4148(10) 0.3417(6) 0.063(5) Uani 1 1 d .
C23 C 0.4603(13) 0.4738(9) 0.3494(4) 0.042(3) Uani 1 1 d .
C24 C 0.3527(14) 0.4677(9) 0.3316(5) 0.054(4) Uani 1 1 d .
C25 C 0.3324(13) 0.3974(10) 0.3035(4) 0.045(4) Uani 1 1 d .
C26 C 0.2159(15) 0.3482(10) 0.2952(5) 0.055(4) Uani 1 1 d .
C27 C 0.1468(14) 0.3562(9) 0.3308(4) 0.044(4) Uani 1 1 d .
C28 C 0.0878(13) 0.2709(9) 0.3462(4) 0.046(4) Uani 1 1 d .
C29 C 0.1126(13) 0.1795(10) 0.3333(5) 0.051(4) Uani 1 1 d .
C30 C 0.1267(14) 0.1029(9) 0.3604(5) 0.051(4) Uani 1 1 d .
C31 C 0.1114(15) 0.1239(10) 0.3986(5) 0.064(5) Uani 1 1 d .
C32 C 0.1854(16) 0.0880(14) 0.4295(7) 0.081(7) Uani 1 1 d .
C33 C 0.2685(17) 0.0043(13) 0.4192(6) 0.087(8) Uani 1 1 d .
C34 C 0.391(2) 0.0315(18) 0.4359(7) 0.089(8) Uani 1 1 d .
C35 C 0.403(2) 0.096(2) 0.4629(7) 0.095(8) Uani 1 1 d .
C36 C 0.5097(17) 0.1615(18) 0.4641(5) 0.087(8) Uani 1 1 d .
C37 C 0.5957(17) 0.1433(19) 0.4374(6) 0.091(8) Uani 1 1 d .
C38 C 0.6574(14) 0.2277(13) 0.4200(5) 0.065(5) Uani 1 1 d .
C39 C 0.6289(17) 0.3162(15) 0.4332(5) 0.072(5) Uani 1 1 d .
C40 C 0.6155(14) 0.3921(12) 0.4054(5) 0.057(4) Uani 1 1 d .
C41 C 0.5238(17) 0.4644(19) 0.4184(5) 0.090(8) Uani 1 1 d .
C42 C 0.4408(14) 0.4918(11) 0.3898(5) 0.053(4) Uani 1 1 d .
C43 C 0.3180(16) 0.5024(12) 0.3949(6) 0.070(6) Uani 1 1 d .
C44 C 0.2520(13) 0.4999(10) 0.3571(5) 0.050(4) Uani 1 1 d .
C45 C 0.1583(14) 0.4235(10) 0.3579(5) 0.052(4) Uani 1 1 d .
C46 C 0.0834(15) 0.3964(11) 0.3921(5) 0.058(4) Uani 1 1 d .
C47 C 0.0602(14) 0.2902(11) 0.3844(4) 0.051(4) Uani 1 1 d .
C48 C 0.0744(14) 0.2181(10) 0.4114(5) 0.057(5) Uani 1 1 d .
C49 C 0.109(2) 0.2346(17) 0.4507(5) 0.095(8) Uani 1 1 d .
C50 C 0.1935(18) 0.1496(18) 0.4569(6) 0.082(7) Uani 1 1 d .
C51 C 0.304(2) 0.158(2) 0.4836(7) 0.123(12) Uani 1 1 d .
C52 C 0.3510(19) 0.260(2) 0.4816(6) 0.090(7) Uani 1 1 d .
C53 C 0.478(2) 0.255(2) 0.4759(5) 0.107(10) Uani 1 1 d .
C54 C 0.5416(17) 0.3366(18) 0.4633(7) 0.082(7) Uani 1 1 d .
C55 C 0.4733(16) 0.4221(16) 0.4502(7) 0.087(7) Uani 1 1 d .
C56 C 0.357(2) 0.4278(15) 0.4548(5) 0.075(6) Uani 1 1 d .
C57 C 0.2644(17) 0.4737(19) 0.4290(6) 0.088(7) Uani 1 1 d .
C58 C 0.1635(16) 0.4042(14) 0.4265(4) 0.059(5) Uani 1 1 d .
C59 C 0.1756(19) 0.3353(18) 0.4534(6) 0.084(6) Uani 1 1 d .
C60 C 0.296(2) 0.3477(18) 0.4728(6) 0.100(10) Uani 1 1 d .
C61 C 0.4888(13) 0.1195(11) 0.2479(5) 0.052(4) Uani 1 1 d .
C62 C 0.5103(16) -0.0786(13) 0.3200(8) 0.085(7) Uani 1 1 d .
C63 C 0.7313(13) 0.2709(11) 0.2882(5) 0.052(4) Uani 1 1 d .
C64 C 0.1075(17) 0.1223(15) 0.2668(6) 0.080(7) Uani 1 1 d .
C65 C 0.1402(16) -0.0715(13) 0.3337(9) 0.093(8) Uani 1 1 d .
C66 C 0.7736(19) 0.0428(13) 0.3707(6) 0.068(5) Uani 1 1 d .
C67 C 0.1538(15) 0.3880(14) 0.2607(5) 0.061(5) Uani 1 1 d .
C68 C 0.224(2) -0.0909(18) 0.4347(10) 0.136(13) Uani 1 1 d .
C69 C 0.610(3) 0.5749(17) 0.4248(7) 0.058(9) Uani 0.595(9) 1 d P
C69A C 0.615(3) 0.3369(17) 0.5034(10) 0.037(8) Uani 0.405(9) 1 d P
C70 C 0.2105(19) 0.6073(13) 0.3443(10) 0.098(8) Uani 1 1 d .
C71 C -0.0328(13) 0.4539(11) 0.3946(6) 0.066(6) Uani 1 1 d .
C72 C 0.000(2) 0.231(3) 0.4749(7) 0.118(10) Uani 1 1 d .
C73 C 0.279(3) 0.114(3) 0.5230(11) 0.168(18) Uani 1 1 d U
C74 C 0.225(3) 0.5767(17) 0.4510(7) 0.049(7) Uani 0.595(9) 1 d P
C74A C 0.241(5) 0.359(4) 0.5191(13) 0.081(15) Uani 0.405(9) 1 d PU
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'
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
C69 F69A F69F 131.1(18) . 3_666
C69 F69C C74A 141(2) . 3_666
C69A F69E F74C 142(3) . 3_666
C69A F69F F69A 159(2) . 3_666
C69A F69F F74B 74.7(19) . 3_666
F69A F69F F74B 121.1(16) 3_666 3_666
F74E F73B C73 147(2) . .
C74 F74B F69F 127(2) . 3_666
C74 F74B C69A 116(2) . 3_666
F69F F74B C69A 45.3(13) 3_666 3_666
C74 F74C F69E 92.6(19) . 3_666
C74A F74E F73B 118(3) . .
C5 C1 C9 111.7(11) . .
C5 C1 C2 102.1(13) . .
C9 C1 C2 105.4(11) . .
C5 C1 C61 116.4(12) . .
C9 C1 C61 109.5(14) . .
C2 C1 C61 111.0(12) . .
C12 C2 C1 126.7(15) . .
C12 C2 C3 122.5(14) . .
C1 C2 C3 107.8(12) . .
C15 C3 C62 107.7(14) . .
C15 C3 C2 108.2(13) . .
C62 C3 C2 114.0(16) . .
C15 C3 C4 110.6(15) . .
C62 C3 C4 115.0(12) . .
C2 C3 C4 101.2(12) . .
C5 C4 C18 125.3(14) . .
C5 C4 C3 108.6(16) . .
C18 C4 C3 123.3(14) . .
C4 C5 C1 114.2(13) . .
C4 C5 C6 121.4(14) . .
C1 C5 C6 123.5(12) . .
C20 C6 C5 109.9(11) . .
C20 C6 C7 101.7(11) . .
C5 C6 C7 108.5(11) . .
C20 C6 C63 113.8(12) . .
C5 C6 C63 113.2(11) . .
C7 C6 C63 109.0(11) . .
C8 C7 C22 117.8(13) . .
C8 C7 C6 125.0(13) . .
C22 C7 C6 108.3(13) . .
C7 C8 C25 124.5(14) . .
C7 C8 C9 121.9(13) . .
C25 C8 C9 105.4(12) . .
C10 C9 C8 109.7(12) . .
C10 C9 C1 128.5(13) . .
C8 C9 C1 118.3(13) . .
C9 C10 C26 112.2(13) . .
C9 C10 C11 119.5(15) . .
C26 C10 C11 123.7(12) . .
C12 C11 C64 112.3(15) . .
C12 C11 C29 102.4(13) . .
C64 C11 C29 109.4(13) . .
C12 C11 C10 112.2(13) . .
C64 C11 C10 111.8(15) . .
C29 C11 C10 108.3(12) . .
C2 C12 C11 122.6(13) . .
C2 C12 C13 122.2(16) . .
C11 C12 C13 110.4(12) . .
C14 C13 C30 108.8(15) . .
C14 C13 C12 110.6(13) . .
C30 C13 C12 99.1(12) . .
C14 C13 C65 112.2(16) . .
C30 C13 C65 113.6(14) . .
C12 C13 C65 111.8(17) . .
C15 C14 C13 123.8(16) . .
C15 C14 C33 111(2) . .
C13 C14 C33 123.2(14) . .
C14 C15 C16 114.2(19) . .
C14 C15 C3 126(2) . .
C16 C15 C3 117.3(17) . .
C15 C16 C17 129.2(16) . .
C15 C16 C34 106.6(19) . .
C17 C16 C34 114(2) . .
C37 C17 C16 121.2(16) . .
C37 C17 C18 113.8(17) . .
C16 C17 C18 115.4(19) . .
C4 C18 C19 109.1(12) . .
C4 C18 C17 113.5(15) . .
C19 C18 C17 98.0(14) . .
C4 C18 C66 113.1(15) . .
C19 C18 C66 111.2(15) . .
C17 C18 C66 110.9(13) . .
C20 C19 C38 121.0(15) . .
C20 C19 C18 123.3(15) . .
C38 C19 C18 110.2(14) . .
C19 C20 C21 120.3(13) . .
C19 C20 C6 123.5(14) . .
C21 C20 C6 108.6(13) . .
C40 C21 C22 119.3(15) . .
C40 C21 C20 118.0(14) . .
C22 C21 C20 110.7(14) . .
C21 C22 C23 125.6(17) . .
C21 C22 C7 108.6(13) . .
C23 C22 C7 116.3(14) . .
C24 C23 C22 124.4(13) . .
C24 C23 C42 108.9(13) . .
C22 C23 C42 114.6(15) . .
C23 C24 C25 120.6(13) . .
C23 C24 C44 111.5(15) . .
C25 C24 C44 120.5(14) . .
C8 C25 C24 116.1(14) . .
C8 C25 C26 111.4(13) . .
C24 C25 C26 125.9(13) . .
C27 C26 C25 104.9(13) . .
C27 C26 C10 112.3(11) . .
C25 C26 C10 100.0(13) . .
C27 C26 C67 114.9(14) . .
C25 C26 C67 112.8(12) . .
C10 C26 C67 110.7(14) . .
C45 C27 C28 109.5(12) . .
C45 C27 C26 127.6(13) . .
C28 C27 C26 119.8(11) . .
C29 C28 C47 122.5(14) . .
C29 C28 C27 121.8(12) . .
C47 C28 C27 107.9(11) . .
C28 C29 C30 118.7(14) . .
C28 C29 C11 125.2(13) . .
C30 C29 C11 108.5(13) . .
C31 C30 C29 118.6(12) . .
C31 C30 C13 122.1(15) . .
C29 C30 C13 113.3(13) . .
C30 C31 C48 122.0(15) . .
C30 C31 C32 125.8(15) . .
C48 C31 C32 103.7(17) . .
C50 C32 C31 112.0(16) . .
C50 C32 C33 130(2) . .
C31 C32 C33 115(2) . .
C68 C33 C14 114(2) . .
C68 C33 C32 111.7(13) . .
C14 C33 C32 112.6(15) . .
C68 C33 C34 112(2) . .
C14 C33 C34 100.1(14) . .
C32 C33 C34 105(2) . .
C35 C34 C16 123(2) . .
C35 C34 C33 121.8(19) . .
C16 C34 C33 106(2) . .
C34 C35 C36 120.0(19) . .
C34 C35 C51 130(3) . .
C36 C35 C51 103(2) . .
C37 C36 C53 124(2) . .
C37 C36 C35 116(2) . .
C53 C36 C35 111.1(19) . .
C17 C37 C36 125(2) . .
C17 C37 C38 106.5(16) . .
C36 C37 C38 118(2) . .
C39 C38 C19 122.9(16) . .
C39 C38 C37 117.1(16) . .
C19 C38 C37 109.6(19) . .
C38 C39 C40 116.6(15) . .
C38 C39 C54 126(2) . .
C40 C39 C54 106.7(17) . .
C21 C40 C39 121.2(14) . .
C21 C40 C41 121.7(16) . .
C39 C40 C41 109.9(15) . .
C55 C41 C42 115.0(18) . .
C55 C41 C40 104.5(19) . .
C42 C41 C40 113.7(13) . .
C55 C41 C69 118.0(15) . .
C42 C41 C69 102(2) . .
C40 C41 C69 103.5(16) . .
C43 C42 C41 125.0(17) . .
C43 C42 C23 107.4(15) . .
C41 C42 C23 123.1(13) . .
C42 C43 C57 120.6(19) . .
C42 C43 C44 110.7(15) . .
C57 C43 C44 122.7(16) . .
C45 C44 C24 109.3(12) . .
C45 C44 C43 109.5(14) . .
C24 C44 C43 99.9(13) . .
C45 C44 C70 117.2(14) . .
C24 C44 C70 108.4(14) . .
C43 C44 C70 111.1(15) . .
C27 C45 C44 122.7(14) . .
C27 C45 C46 110.3(14) . .
C44 C45 C46 125.6(14) . .
C58 C46 C47 108.2(14) . .
C58 C46 C71 114.4(14) . .
C47 C46 C71 111.8(14) . .
C58 C46 C45 107.3(15) . .
C47 C46 C45 101.0(12) . .
C71 C46 C45 113.2(14) . .
C48 C47 C28 119.8(13) . .
C48 C47 C46 123.6(15) . .
C28 C47 C46 108.4(12) . .
C47 C48 C31 117.7(14) . .
C47 C48 C49 124.8(16) . .
C31 C48 C49 111.5(16) . .
C48 C49 C72 109(2) . .
C48 C49 C50 100.0(16) . .
C72 C49 C50 113.3(19) . .
C48 C49 C59 108.4(15) . .
C72 C49 C59 113(2) . .
C50 C49 C59 112(2) . .
C32 C50 C49 111(2) . .
C32 C50 C51 123.7(19) . .
C49 C50 C51 121(2) . .
C52 C51 C50 108.5(19) . .
C52 C51 C73 118(3) . .
C50 C51 C73 112(3) . .
C52 C51 C35 103.9(19) . .
C50 C51 C35 103(2) . .
C73 C51 C35 109.6(19) . .
C60 C52 C53 116(3) . .
C60 C52 C51 132(2) . .
C53 C52 C51 108(2) . .
C36 C53 C54 120.9(18) . .
C36 C53 C52 110(3) . .
C54 C53 C52 121(2) . .
C53 C54 C39 114.4(18) . .
C53 C54 C55 118.7(18) . .
C39 C54 C55 105(2) . .
C53 C54 C69A 89(2) . .
C39 C54 C69A 107.2(17) . .
C55 C54 C69A 121.6(17) . .
C56 C55 C41 119(2) . .
C56 C55 C54 121(2) . .
C41 C55 C54 112.2(17) . .
C55 C56 C60 119(2) . .
C55 C56 C57 128(2) . .
C60 C56 C57 105.5(19) . .
C43 C57 C58 117.4(18) . .
C43 C57 C56 110.1(16) . .
C58 C57 C56 106(2) . .
C43 C57 C74 105.9(19) . .
C58 C57 C74 112.0(16) . .
C56 C57 C74 104.7(18) . .
C59 C58 C57 110.1(19) . .
C59 C58 C46 124.9(19) . .
C57 C58 C46 122.6(17) . .
C58 C59 C60 109(2) . .
C58 C59 C49 122(2) . .
C60 C59 C49 123(2) . .
C52 C60 C56 124(2) . .
C52 C60 C59 113(2) . .
C56 C60 C59 108(2) . .
C52 C60 C74A 91(2) . .
C56 C60 C74A 121(2) . .
C59 C60 C74A 97(2) . .
F61A C61 F61C 108.2(12) . .
F61A C61 F61B 104.0(13) . .
F61C C61 F61B 105.0(14) . .
F61A C61 C1 112.7(15) . .
F61C C61 C1 114.6(12) . .
F61B C61 C1 111.5(12) . .
F62A C62 F62B 110.5(16) . .
F62A C62 F62C 107.0(16) . .
F62B C62 F62C 105.0(19) . .
F62A C62 C3 115(2) . .
F62B C62 C3 110.4(15) . .
F62C C62 C3 108.4(15) . .
F63C C63 F63A 108.4(12) . .
F63C C63 F63B 106.3(13) . .
F63A C63 F63B 105.8(12) . .
F63C C63 C6 112.8(13) . .
F63A C63 C6 112.5(13) . .
F63B C63 C6 110.7(11) . .
F64B C64 F64C 107.4(13) . .
F64B C64 F64A 107.4(16) . .
F64C C64 F64A 103.2(19) . .
F64B C64 C11 113.0(19) . .
F64C C64 C11 113.7(15) . .
F64A C64 C11 111.4(13) . .
F65A C65 F65B 110.1(18) . .
F65A C65 F65C 108(2) . .
F65B C65 F65C 105.7(16) . .
F65A C65 C13 113.3(15) . .
F65B C65 C13 109(2) . .
F65C C65 C13 110.0(16) . .
F66A C66 F66C 110.8(18) . .
F66A C66 F66B 111.4(16) . .
F66C C66 F66B 106.1(15) . .
F66A C66 C18 111.4(14) . .
F66C C66 C18 108.3(15) . .
F66B C66 C18 108.6(16) . .
F67B C67 F67A 110.3(15) . .
F67B C67 F67C 103.5(14) . .
F67A C67 F67C 103.4(14) . .
F67B C67 C26 117.1(16) . .
F67A C67 C26 112.3(13) . .
F67C C67 C26 109.0(14) . .
F68B C68 F68A 111(3) . .
F68B C68 F68C 108.8(17) . .
F68A C68 F68C 107(2) . .
F68B C68 C33 110(2) . .
F68A C68 C33 109.9(15) . .
F68C C68 C33 110(3) . .
F69B C69 F69C 114(3) . .
F69B C69 F69A 107(2) . .
F69C C69 F69A 95.4(17) . .
F69B C69 C41 115.7(18) . .
F69C C69 C41 113.6(18) . .
F69A C69 C41 109(2) . .
F69E C69A F69F 108(2) . .
F69E C69A F69D 103(3) . .
F69F C69A F69D 106(3) . .
F69E C69A C54 101(2) . .
F69F C69A C54 118(2) . .
F69D C69A C54 119(2) . .
F69E C69A F74B 75(2) . 3_666
F69F C69A F74B 60.0(17) . 3_666
F69D C69A F74B 66.5(18) . 3_666
C54 C69A F74B 173.9(19) . 3_666
F70C C70 F70A 114(3) . .
F70C C70 F70B 108.6(19) . .
F70A C70 F70B 104.7(18) . .
F70C C70 C44 112.2(17) . .
F70A C70 C44 109.6(16) . .
F70B C70 C44 107(2) . .
F71C C71 F71A 108.0(17) . .
F71C C71 F71B 107.8(19) . .
F71A C71 F71B 105.7(14) . .
F71C C71 C46 112.2(13) . .
F71A C71 C46 113.0(17) . .
F71B C71 C46 109.9(14) . .
F72C C72 F72A 112(3) . .
F72C C72 F72B 101(2) . .
F72A C72 F72B 104(2) . .
F72C C72 C49 112(3) . .
F72A C72 C49 116(2) . .
F72B C72 C49 111(2) . .
F73A C73 F73C 114(3) . .
F73A C73 C51 119(5) . .
F73C C73 C51 107(3) . .
F73A C73 F73B 124(3) . .
F73C C73 F73B 88(3) . .
C51 C73 F73B 100(2) . .
F74A C74 F74B 105(2) . .
F74A C74 F74C 103(2) . .
F74B C74 F74C 108(2) . .
F74A C74 C57 115.3(19) . .
F74B C74 C57 118(2) . .
F74C C74 C57 106.1(18) . .
F74E C74A F74D 96(4) . .
F74E C74A F69C 110(3) . 3_666
F74D C74A F69C 90(3) . 3_666
F74E C74A C60 131(4) . .
F74D C74A C60 106(3) . .
F69C C74A C60 114(3) 3_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F61A C61 1.298(18) .
F61B C61 1.370(19) .
F61C C61 1.344(17) .
F62A C62 1.24(3) .
F62B C62 1.34(2) .
F62C C62 1.37(2) .
F63A C63 1.319(18) .
F63B C63 1.354(16) .
F63C C63 1.303(19) .
F64A C64 1.38(3) .
F64B C64 1.316(19) .
F64C C64 1.340(18) .
F65A C65 1.32(2) .
F65B C65 1.32(3) .
F65C C65 1.36(3) .
F66A C66 1.266(18) .
F66B C66 1.33(2) .
F66C C66 1.32(2) .
F67A C67 1.352(19) .
F67B C67 1.26(2) .
F67C C67 1.40(2) .
F68A C68 1.29(2) .
F68B C68 1.29(4) .
F68C C68 1.39(4) .
F69A C69 1.36(3) .
F69A F69F 1.44(2) 3_666
F69B C69 1.33(3) .
F69C C69 1.36(3) .
F69C C74A 1.55(6) 3_666
F69D C69A 1.38(4) .
F69E C69A 1.29(3) .
F69E F74C 1.49(3) 3_666
F69F C69A 1.33(4) .
F69F F69A 1.44(2) 3_666
F69F F74B 1.62(3) 3_666
F70A C70 1.31(2) .
F70B C70 1.37(3) .
F70C C70 1.24(3) .
F71A C71 1.29(2) .
F71B C71 1.35(2) .
F71C C71 1.277(18) .
F72A C72 1.31(3) .
F72B C72 1.36(3) .
F72C C72 1.25(3) .
F73A C73 1.08(5) .
F73B F74E 1.38(3) .
F73B C73 1.57(4) .
F73C C73 1.34(4) .
F74A C74 1.31(3) .
F74B C74 1.35(3) .
F74B F69F 1.62(3) 3_666
F74B C69A 1.81(4) 3_666
F74C C74 1.37(3) .
F74C F69E 1.49(3) 3_666
F74D C74A 1.44(6) .
F74E C74A 1.34(5) .
C1 C5 1.49(2) .
C1 C9 1.54(2) .
C1 C2 1.540(18) .
C1 C61 1.54(2) .
C2 C12 1.32(2) .
C2 C3 1.56(3) .
C3 C15 1.52(2) .
C3 C62 1.54(2) .
C3 C4 1.58(2) .
C4 C5 1.38(2) .
C4 C18 1.47(3) .
C5 C6 1.516(17) .
C6 C20 1.51(2) .
C6 C7 1.530(19) .
C6 C63 1.542(18) .
C7 C8 1.38(2) .
C7 C22 1.47(2) .
C8 C25 1.42(2) .
C8 C9 1.472(19) .
C9 C10 1.34(2) .
C10 C26 1.51(2) .
C10 C11 1.54(2) .
C11 C12 1.52(2) .
C11 C64 1.52(3) .
C11 C29 1.534(19) .
C12 C13 1.56(2) .
C13 C14 1.49(3) .
C13 C30 1.52(2) .
C13 C65 1.59(2) .
C14 C15 1.27(2) .
C14 C33 1.52(3) .
C15 C16 1.40(3) .
C16 C17 1.46(3) .
C16 C34 1.46(3) .
C17 C37 1.34(3) .
C17 C18 1.55(2) .
C18 C19 1.55(2) .
C18 C66 1.59(2) .
C19 C20 1.33(2) .
C19 C38 1.36(2) .
C20 C21 1.439(19) .
C21 C40 1.36(2) .
C21 C22 1.38(2) .
C22 C23 1.40(2) .
C23 C24 1.36(2) .
C23 C42 1.47(2) .
C24 C25 1.42(2) .
C24 C44 1.52(2) .
C25 C26 1.50(2) .
C26 C27 1.49(2) .
C26 C67 1.51(2) .
C27 C45 1.347(19) .
C27 C28 1.465(18) .
C28 C29 1.378(18) .
C28 C47 1.42(2) .
C29 C30 1.44(2) .
C30 C31 1.40(2) .
C31 C48 1.45(2) .
C31 C32 1.46(3) .
C32 C50 1.30(3) .
C32 C33 1.54(2) .
C33 C68 1.52(3) .
C33 C34 1.54(3) .
C34 C35 1.32(3) .
C35 C36 1.51(4) .
C35 C51 1.59(3) .
C36 C37 1.38(2) .
C36 C53 1.41(3) .
C37 C38 1.50(3) .
C38 C39 1.35(2) .
C39 C40 1.45(3) .
C39 C54 1.49(3) .
C40 C41 1.51(2) .
C41 C55 1.40(3) .
C41 C42 1.42(2) .
C41 C69 1.83(4) .
C42 C43 1.40(2) .
C43 C57 1.41(3) .
C43 C44 1.53(3) .
C44 C45 1.49(2) .
C44 C70 1.62(2) .
C45 C46 1.53(2) .
C46 C58 1.51(2) .
C46 C47 1.52(2) .
C46 C71 1.53(2) .
C47 C48 1.39(2) .
C48 C49 1.46(3) .
C49 C72 1.50(3) .
C49 C50 1.53(3) .
C49 C59 1.59(3) .
C50 C51 1.56(4) .
C51 C52 1.51(4) .
C51 C73 1.55(4) .
C52 C60 1.40(3) .
C52 C53 1.44(3) .
C53 C54 1.41(3) .
C54 C55 1.49(3) .
C54 C69A 1.64(4) .
C55 C56 1.32(3) .
C56 C60 1.46(3) .
C56 C57 1.52(3) .
C57 C58 1.49(3) .
C57 C74 1.69(3) .
C58 C59 1.36(3) .
C59 C60 1.52(3) .
C60 C74A 1.77(5) .
C69A F74B 1.81(4) 3_666
C74A F69C 1.55(6) 3_666
