#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504586.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_4504586
loop_
_publ_author_name
'Hosseini, Ali'
'Hodgson, Michael C.'
'Tham, Fook S.'
'Reed, Christopher A.'
'Boyd, Peter D. W.'
_publ_section_title
;
 Tapes, Sheets, and Prisms. Identification of the Weak C−F
 Interactions that Steer Fullerene−Porphyrin Cocrystallization
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              397
_journal_paper_doi               10.1021/cg050352n
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C168 H63 F30 N6'
_chemical_formula_weight         2735.24
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   20.9965(4)
_cell_length_b                   20.9965(4)
_cell_length_c                   14.7377(6)
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.24
_cell_volume                     5626.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50235
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2766
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     2925
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0611
_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)+(0.1160P)²+4.8515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                4094
_reflns_number_total             5392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050352nsi20050720_075047.cif
_cod_data_source_block           pb1r2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               4504586
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.57721(14) 0.59044(13) 0.42891(16) 0.0335(6) Uani 1 1 d U . .
H1 H 0.5442 0.5526 0.4603 0.040 Uiso 0.56(4) 1 calc PR . .
N2 N 0.43702(13) 0.45777(13) 0.38518(16) 0.0318(6) Uani 1 1 d U B .
H2 H 0.4622 0.4762 0.4355 0.038 Uiso 0.44(4) 1 calc PR . .
C1 C 0.64091(17) 0.64782(16) 0.4615(2) 0.0368(7) Uani 1 1 d U . .
C2 C 0.6802(2) 0.69729(18) 0.3889(2) 0.0488(9) Uani 1 1 d U . .
H2A H 0.7266 0.7412 0.3931 0.059 Uiso 1 1 calc R . .
C3 C 0.6394(2) 0.67009(18) 0.3138(2) 0.0489(9) Uani 1 1 d U . .
H3A H 0.6514 0.6915 0.2550 0.059 Uiso 1 1 calc R . .
C4 C 0.57426(18) 0.60277(17) 0.3381(2) 0.0370(7) Uani 1 1 d U B .
C5 C 0.51738(17) 0.55701(17) 0.27955(19) 0.0352(7) Uani 1 1 d DU . .
C6 C 0.45505(17) 0.48987(17) 0.30090(19) 0.0336(7) Uani 1 1 d U B .
C7 C 0.39982(18) 0.44179(19) 0.2378(2) 0.0422(8) Uani 1 1 d U . .
H7A H 0.3986 0.4505 0.1747 0.051 Uiso 1 1 calc R B .
C8 C 0.35010(18) 0.38225(19) 0.2839(2) 0.0417(8) Uani 1 1 d U B .
H8A H 0.3076 0.3411 0.2594 0.050 Uiso 1 1 calc R . .
C9 C 0.37321(16) 0.39237(16) 0.37697(19) 0.0325(7) Uani 1 1 d U . .
C10 C 0.33654(16) 0.34306(17) 0.4473(2) 0.0357(7) Uani 1 1 d DU . .
C11 C 0.2666(3) 0.2746(3) 0.4229(2) 0.0373(18) Uani 0.771(3) 1 d PDU A 1
C12 C 0.2612(3) 0.2062(3) 0.42879(19) 0.0384(11) Uani 0.771(3) 1 d PDU A 1
C13 C 0.1984(3) 0.1427(2) 0.4051(2) 0.0407(11) Uani 0.771(3) 1 d PDU A 1
C14 C 0.1386(4) 0.1466(4) 0.3750(4) 0.054(2) Uani 0.771(3) 1 d PDU A 1
C15 C 0.1424(3) 0.2137(3) 0.3668(3) 0.0469(13) Uani 0.771(3) 1 d PDU A 1
C16 C 0.2059(3) 0.2768(3) 0.3919(3) 0.0405(11) Uani 0.771(3) 1 d PDU A 1
F1 F 0.31882(13) 0.20027(13) 0.45636(18) 0.0494(7) Uani 0.771(3) 1 d PDU A 1
F2 F 0.19477(14) 0.07726(13) 0.41219(18) 0.0546(8) Uani 0.771(3) 1 d PDU A 1
F3 F 0.0776(4) 0.0838(4) 0.3514(4) 0.078(3) Uani 0.771(3) 1 d PDU A 1
F4 F 0.08381(14) 0.21707(16) 0.3364(2) 0.0723(10) Uani 0.771(3) 1 d PDU A 1
F5 F 0.20674(13) 0.34099(13) 0.38518(18) 0.0499(8) Uani 0.771(3) 1 d PDU A 1
C11D C 0.2679(7) 0.2720(6) 0.4249(7) 0.039(6) Uani 0.229(3) 1 d PDU A 2
C12D C 0.2670(8) 0.2114(8) 0.3811(7) 0.055(4) Uani 0.229(3) 1 d PDU A 2
C13D C 0.2053(9) 0.1469(8) 0.3535(7) 0.065(5) Uani 0.229(3) 1 d PDU A 2
C14D C 0.1374(13) 0.1385(13) 0.3688(10) 0.043(5) Uani 0.229(3) 1 d PDU A 2
C15D C 0.1328(8) 0.1935(9) 0.4109(8) 0.047(4) Uani 0.229(3) 1 d PDU A 2
C16D C 0.1954(8) 0.2572(7) 0.4368(8) 0.049(4) Uani 0.229(3) 1 d PDU A 2
F1D F 0.3328(5) 0.2167(5) 0.3643(8) 0.080(4) Uani 0.229(3) 1 d PDU A 2
F2D F 0.2122(6) 0.0931(6) 0.3122(8) 0.106(5) Uani 0.229(3) 1 d PDU A 2
F3D F 0.0729(14) 0.0815(13) 0.3471(9) 0.063(7) Uani 0.229(3) 1 d PDU A 2
F4D F 0.0648(5) 0.1841(6) 0.4247(8) 0.079(4) Uani 0.229(3) 1 d PDU A 2
F5D F 0.1864(5) 0.3097(5) 0.4777(7) 0.074(3) Uani 0.229(3) 1 d PDU A 2
C17 C 0.5232(2) 0.58039(15) 0.1825(2) 0.0394(10) Uani 0.914(4) 1 d PDU B 3
C18 C 0.4741(2) 0.59923(16) 0.1457(3) 0.0602(12) Uani 0.914(4) 1 d PDU B 3
C19 C 0.4764(2) 0.61834(18) 0.0560(3) 0.0770(16) Uani 0.914(4) 1 d PDU B 3
C20 C 0.5284(3) 0.6187(2) 0.0005(3) 0.0641(13) Uani 0.914(4) 1 d PDU B 3
C21 C 0.5787(2) 0.6016(2) 0.0343(3) 0.0534(11) Uani 0.914(4) 1 d PDU B 3
C22 C 0.5750(2) 0.5818(2) 0.1235(3) 0.0414(9) Uani 0.914(4) 1 d PDU B 3
F6 F 0.42289(19) 0.6001(2) 0.19883(16) 0.0908(12) Uani 0.914(4) 1 d PDU B 3
F7 F 0.4276(2) 0.6353(3) 0.02332(19) 0.145(2) Uani 0.914(4) 1 d PDU B 3
F8 F 0.5318(2) 0.6371(2) -0.08803(17) 0.0901(12) Uani 0.914(4) 1 d PDU B 3
F9 F 0.63100(18) 0.60345(19) -0.02066(19) 0.0733(10) Uani 0.914(4) 1 d PDU B 3
F10 F 0.62319(14) 0.56231(15) 0.15309(14) 0.0577(8) Uani 0.914(4) 1 d PDU B 3
C17D C 0.5205(16) 0.5885(18) 0.1873(14) 0.050(6) Uani 0.086(4) 1 d PDU B 4
C18D C 0.5074(14) 0.6436(18) 0.159(2) 0.068(6) Uani 0.086(4) 1 d PDU B 4
C19D C 0.5207(14) 0.6717(18) 0.074(2) 0.084(8) Uani 0.086(4) 1 d PDU B 4
C20D C 0.5486(14) 0.6482(18) 0.006(2) 0.088(8) Uani 0.086(4) 1 d PDU B 4
C21D C 0.5630(15) 0.5931(18) 0.029(3) 0.081(8) Uani 0.086(4) 1 d PDU B 4
C22D C 0.5485(16) 0.5665(16) 0.117(3) 0.059(7) Uani 0.086(4) 1 d PDU B 4
F6D F 0.480(2) 0.671(2) 0.220(2) 0.129(13) Uani 0.086(4) 1 d PDU B 4
F7D F 0.505(2) 0.725(2) 0.059(3) 0.161(18) Uani 0.086(4) 1 d PDU B 4
F8D F 0.555(2) 0.687(2) -0.070(2) 0.112(13) Uani 0.086(4) 1 d PDU B 4
F9D F 0.590(2) 0.562(2) -0.027(3) 0.107(12) Uani 0.086(4) 1 d PDU B 4
F10D F 0.563(2) 0.5129(18) 0.138(2) 0.114(12) Uani 0.086(4) 1 d PDU B 4
C1F C 0.8543(9) 0.3857(6) 0.4439(8) 0.061(3) Uani 0.33 1 d PDU C -5
C2F C 0.8188(8) 0.3249(6) 0.5065(9) 0.060(3) Uani 0.33 1 d PDU C -5
C3F C 0.7894(8) 0.3466(7) 0.5842(10) 0.055(3) Uani 0.33 1 d PDU C -5
C4F C 0.8136(9) 0.4237(8) 0.5688(10) 0.056(3) Uani 0.33 1 d PDU C -5
C5F C 0.8544(9) 0.4472(7) 0.4828(8) 0.058(3) Uani 0.33 1 d PDU C -5
C6F C 0.8542(9) 0.3767(7) 0.3504(8) 0.071(3) Uani 0.33 1 d PDU C -5
C7F C 0.8454(9) 0.4290(7) 0.2940(9) 0.069(3) Uani 0.33 1 d PDU C -5
C8F C 0.7976(7) 0.3860(6) 0.2178(9) 0.069(3) Uani 0.33 1 d PDU C -5
C9F C 0.7738(8) 0.3086(7) 0.2328(10) 0.062(4) Uani 0.33 1 d PDU C -5
C10F C 0.8087(7) 0.3045(6) 0.3140(7) 0.072(3) Uani 0.33 1 d PDU C -5
C11F C 0.7755(6) 0.2556(6) 0.4729(7) 0.062(3) Uani 0.33 1 d PDU C -5
C12F C 0.7715(8) 0.2462(8) 0.3736(8) 0.070(4) Uani 0.33 1 d PDU C -5
C13F C 0.6978(7) 0.1874(9) 0.3528(8) 0.083(5) Uani 0.33 1 d PDU C -5
C14F C 0.6550(6) 0.1645(10) 0.4360(8) 0.066(4) Uani 0.33 1 d PDU C -5
C15F C 0.7043(6) 0.2056(5) 0.5105(7) 0.050(3) Uani 0.33 1 d PDU C -5
C16F C 0.7214(8) 0.2998(7) 0.6206(13) 0.049(4) Uani 0.33 1 d PDU C -5
C17F C 0.6757(7) 0.2267(8) 0.5826(12) 0.059(4) Uani 0.33 1 d PDU C -5
C18F C 0.6011(7) 0.2105(8) 0.5814(10) 0.064(4) Uani 0.33 1 d PDU C -5
C19F C 0.5981(8) 0.2726(8) 0.6208(12) 0.061(4) Uani 0.33 1 d PDU C -5
C20F C 0.6733(8) 0.3283(8) 0.6447(6) 0.047(3) Uani 0.33 1 d PDU C -5
C21F C 0.7691(9) 0.4511(10) 0.5927(13) 0.064(5) Uani 0.33 1 d PDU C -5
C22F C 0.6982(8) 0.4027(8) 0.6313(12) 0.043(3) Uani 0.33 1 d PDU C -5
C23F C 0.6474(7) 0.4255(8) 0.5966(11) 0.055(4) Uani 0.33 1 d PDU C -5
C24F C 0.6876(7) 0.4858(8) 0.5348(8) 0.065(3) Uani 0.33 1 d PDU C -5
C25F C 0.7624(8) 0.5035(10) 0.5328(10) 0.078(4) Uani 0.33 1 d PDU C -5
C26F C 0.8474(10) 0.4965(10) 0.4276(8) 0.072(4) Uani 0.33 1 d PDU C -5
C27F C 0.7997(8) 0.5248(9) 0.4512(8) 0.077(3) Uani 0.33 1 d PDU C -5
C28F C 0.7622(8) 0.5308(12) 0.3695(9) 0.080(5) Uani 0.33 1 d PDU C -5
C29F C 0.7901(6) 0.5070(6) 0.2970(7) 0.069(2) Uani 0.33 1 d PDU C -5
C30F C 0.8421(7) 0.4868(6) 0.3313(8) 0.069(2) Uani 0.33 1 d PDU C -5
C31F C 0.7014(7) 0.2543(8) 0.2149(11) 0.067(4) Uani 0.33 1 d PDU C -5
C32F C 0.6622(7) 0.1920(7) 0.2743(8) 0.070(3) Uani 0.33 1 d PDU C -5
C33F C 0.5877(7) 0.1776(9) 0.2776(9) 0.086(4) Uani 0.33 1 d PDU C -5
C34F C 0.5793(8) 0.2288(8) 0.2176(11) 0.070(4) Uani 0.33 1 d PDU C -5
C35F C 0.6502(7) 0.2758(7) 0.1806(12) 0.060(4) Uani 0.33 1 d PDU C -5
C36F C 0.5844(7) 0.1495(10) 0.4354(8) 0.072(4) Uani 0.33 1 d PDU C -5
C37F C 0.5550(6) 0.1693(6) 0.5102(7) 0.075(3) Uani 0.33 1 d PDU C -5
C38F C 0.5035(9) 0.1924(9) 0.4768(9) 0.088(4) Uani 0.33 1 d PDU C -5
C39F C 0.4976(10) 0.1817(10) 0.3811(9) 0.082(4) Uani 0.33 1 d PDU C -5
C40F C 0.5476(8) 0.1558(9) 0.3550(8) 0.077(4) Uani 0.33 1 d PDU C -5
C41F C 0.5508(8) 0.2938(8) 0.5889(11) 0.077(4) Uani 0.33 1 d PDU C -5
C42F C 0.5756(8) 0.3710(8) 0.5759(11) 0.068(4) Uani 0.33 1 d PDU C -5
C43F C 0.5399(7) 0.3773(7) 0.4945(8) 0.076(3) Uani 0.33 1 d PDU C -5
C44F C 0.4956(8) 0.3054(7) 0.4564(8) 0.075(4) Uani 0.33 1 d PDU C -5
C45F C 0.5026(11) 0.2521(8) 0.5137(10) 0.085(4) Uani 0.33 1 d PDU C -5
C46F C 0.6527(7) 0.4910(8) 0.4566(7) 0.071(3) Uani 0.33 1 d PDU C -5
C47F C 0.6900(6) 0.5140(10) 0.3729(8) 0.069(4) Uani 0.33 1 d PDU C -5
C48F C 0.6363(6) 0.4650(6) 0.2992(6) 0.061(3) Uani 0.33 1 d PDU C -5
C49F C 0.5694(7) 0.4223(8) 0.3395(8) 0.077(4) Uani 0.33 1 d PDU C -5
C50F C 0.5764(8) 0.4379(8) 0.4391(8) 0.082(4) Uani 0.33 1 d PDU C -5
C51F C 0.7452(7) 0.4677(9) 0.2258(12) 0.068(4) Uani 0.33 1 d PDU C -5
C52F C 0.7492(7) 0.4059(7) 0.1866(11) 0.063(3) Uani 0.33 1 d PDU C -5
C53F C 0.6736(7) 0.3485(6) 0.1657(6) 0.051(3) Uani 0.33 1 d PDU C -5
C54F C 0.6264(6) 0.3765(6) 0.1881(9) 0.045(3) Uani 0.33 1 d PDU C -5
C55F C 0.6697(7) 0.4498(8) 0.2283(12) 0.057(4) Uani 0.33 1 d PDU C -5
C56F C 0.5339(8) 0.2564(7) 0.2435(9) 0.064(4) Uani 0.33 1 d PDU C -5
C57F C 0.4914(7) 0.2337(6) 0.3250(8) 0.070(3) Uani 0.33 1 d PDU C -5
C58F C 0.4896(9) 0.2948(7) 0.3637(8) 0.073(4) Uani 0.33 1 d PDU C -5
C59F C 0.5396(7) 0.3642(7) 0.3043(8) 0.069(3) Uani 0.33 1 d PDU C -5
C60F C 0.5573(6) 0.3332(6) 0.2268(8) 0.049(3) Uani 0.33 1 d PDU C -5
C1T C 0.1853(3) 0.0850(4) 0.1549(4) 0.082(3) Uani 0.640(7) 1 d PDU D 6
C2T C 0.1962(3) 0.1523(3) 0.1289(4) 0.081(2) Uani 0.640(7) 1 d PDU D 6
H2TA H 0.1584 0.1556 0.0975 0.097 Uiso 0.640(7) 1 calc PR D 6
C3T C 0.2609(4) 0.2147(4) 0.1479(5) 0.090(3) Uani 0.640(7) 1 d PDU D 6
H3TA H 0.2683 0.2613 0.1295 0.108 Uiso 0.640(7) 1 calc PR D 6
C4T C 0.3157(3) 0.2099(3) 0.1939(4) 0.075(2) Uani 0.640(7) 1 d PDU D 6
H4TA H 0.3607 0.2532 0.2079 0.091 Uiso 0.640(7) 1 calc PR D 6
C5T C 0.3050(3) 0.1427(4) 0.2192(5) 0.075(2) Uani 0.640(7) 1 d PDU D 6
H5TA H 0.3430 0.1393 0.2499 0.090 Uiso 0.640(7) 1 calc PR D 6
C6T C 0.2395(3) 0.0799(3) 0.2004(4) 0.074(2) Uani 0.640(7) 1 d PDU D 6
H6TA H 0.2319 0.0332 0.2189 0.089 Uiso 0.640(7) 1 calc PR D 6
C7T C 0.1117(5) 0.0148(5) 0.1328(6) 0.110(3) Uani 0.640(7) 1 d PDU D 6
H7TA H 0.0793 0.0283 0.1006 0.164 Uiso 0.640(7) 1 calc PR D 6
H7TB H 0.0881 -0.0107 0.1894 0.164 Uiso 0.640(7) 1 calc PR D 6
H7TC H 0.1211 -0.0178 0.0945 0.164 Uiso 0.640(7) 1 calc PR D 6
C1S C 0.2520(9) 0.1355(9) 0.1822(11) 0.142(6) Uani 0.360(7) 1 d PDU D 7
C2S C 0.1790(9) 0.0770(9) 0.1734(13) 0.142(8) Uani 0.360(7) 1 d PDU D 7
H2SA H 0.1665 0.0290 0.1925 0.170 Uiso 0.360(7) 1 calc PR D 7
C3S C 0.1245(10) 0.0899(10) 0.1361(13) 0.160(7) Uani 0.360(7) 1 d PDU D 7
H3SA H 0.0754 0.0505 0.1302 0.192 Uiso 0.360(7) 1 calc PR D 7
C4S C 0.1429(11) 0.1613(11) 0.1075(13) 0.180(8) Uani 0.360(7) 1 d PDU D 7
H4SA H 0.1062 0.1699 0.0824 0.216 Uiso 0.360(7) 1 calc PR D 7
C5S C 0.2158(11) 0.2197(10) 0.1163(14) 0.179(8) Uani 0.360(7) 1 d PDU D 7
H5SA H 0.2282 0.2678 0.0973 0.215 Uiso 0.360(7) 1 calc PR D 7
C6S C 0.2703(10) 0.2068(9) 0.1534(14) 0.161(8) Uani 0.360(7) 1 d PDU D 7
H6SA H 0.3194 0.2462 0.1590 0.193 Uiso 0.360(7) 1 calc PR D 7
C7S C 0.3120(13) 0.1214(15) 0.2231(19) 0.241(16) Uani 0.360(7) 1 d PDU D 7
H7SA H 0.2894 0.0701 0.2429 0.362 Uiso 0.360(7) 1 calc PR D 7
H7SB H 0.3349 0.1540 0.2752 0.362 Uiso 0.360(7) 1 calc PR D 7
H7SC H 0.3494 0.1312 0.1771 0.362 Uiso 0.360(7) 1 calc PR D 7
C8S C 0.3754(11) 0.1830(9) -0.1469(12) 0.153(7) Uani 0.320(4) 1 d PDU E 9
C9S C 0.4441(12) 0.2130(10) -0.1812(12) 0.137(7) Uani 0.320(4) 1 d PDU E 9
H9SA H 0.4517 0.2206 -0.2447 0.164 Uiso 0.320(4) 1 calc PR E 9
C10S C 0.5022(11) 0.2325(10) -0.1255(14) 0.137(6) Uani 0.320(4) 1 d PDU E 9
H10A H 0.5504 0.2536 -0.1499 0.164 Uiso 0.320(4) 1 calc PR E 9
C11S C 0.4913(11) 0.2216(10) -0.0350(14) 0.142(6) Uani 0.320(4) 1 d PDU E 9
H11A H 0.5319 0.2350 0.0044 0.171 Uiso 0.320(4) 1 calc PR E 9
C12S C 0.4226(12) 0.1917(13) -0.0008(12) 0.127(7) Uani 0.320(4) 1 d PDU E 9
H12A H 0.4150 0.1843 0.0628 0.152 Uiso 0.320(4) 1 calc PR E 9
C13S C 0.3646(12) 0.1723(12) -0.0565(13) 0.148(6) Uani 0.320(4) 1 d PDU E 9
H13A H 0.3163 0.1512 -0.0322 0.178 Uiso 0.320(4) 1 calc PR E 9
C14S C 0.3094(15) 0.1609(15) -0.2110(18) 0.217(12) Uani 0.320(4) 1 d PDU E 9
H14A H 0.3270 0.1729 -0.2737 0.326 Uiso 0.320(4) 1 calc PR E 9
H14B H 0.2842 0.1878 -0.1941 0.326 Uiso 0.320(4) 1 calc PR E 9
H14C H 0.2751 0.1079 -0.2059 0.326 Uiso 0.320(4) 1 calc PR E 9
C8T C 0.4475(8) 0.1883(7) -0.0701(9) 0.124(5) Uani 0.400(7) 1 d PDU F 8
C9T C 0.3811(10) 0.1647(10) -0.0259(10) 0.148(6) Uani 0.400(7) 1 d PDU F 8
H9TA H 0.3761 0.1508 0.0361 0.178 Uiso 0.400(7) 1 calc PR F 8
C10T C 0.3221(10) 0.1614(11) -0.0721(13) 0.165(6) Uani 0.400(7) 1 d PDU F 8
H10B H 0.2766 0.1450 -0.0418 0.198 Uiso 0.400(7) 1 calc PR F 8
C11T C 0.3294(10) 0.1819(10) -0.1624(13) 0.152(6) Uani 0.400(7) 1 d PDU F 8
H11B H 0.2892 0.1802 -0.1939 0.182 Uiso 0.400(7) 1 calc PR F 8
C12T C 0.3958(10) 0.2050(9) -0.2069(10) 0.130(5) Uani 0.400(7) 1 d PDU F 8
H12B H 0.4007 0.2182 -0.2693 0.156 Uiso 0.400(7) 1 calc PR F 8
C13T C 0.4548(9) 0.2088(8) -0.1604(9) 0.113(5) Uani 0.400(7) 1 d PDU F 8
H13B H 0.5005 0.2255 -0.1905 0.135 Uiso 0.400(7) 1 calc PR F 8
C14T C 0.5125(11) 0.1917(12) -0.0185(14) 0.219(11) Uani 0.400(7) 1 d PDU F 8
H14D H 0.4981 0.1763 0.0445 0.329 Uiso 0.400(7) 1 calc PR F 8
H14E H 0.5540 0.2423 -0.0194 0.329 Uiso 0.400(7) 1 calc PR F 8
H14F H 0.5270 0.1589 -0.0474 0.329 Uiso 0.400(7) 1 calc PR F 8
C8U C 0.3558(10) 0.1929(9) 0.0382(13) 0.152(7) Uani 0.280(7) 1 d PDU G 10
C9U C 0.3064(12) 0.1965(12) -0.0209(14) 0.177(8) Uani 0.280(7) 1 d PDU G 10
H9UA H 0.2642 0.1966 0.0021 0.212 Uiso 0.280(7) 1 calc PR G 10
C10U C 0.3186(14) 0.2000(13) -0.1136(15) 0.151(7) Uani 0.280(7) 1 d PDU G 10
H10C H 0.2848 0.2024 -0.1542 0.182 Uiso 0.280(7) 1 calc PR G 10
C11U C 0.3802(14) 0.1998(13) -0.1472(15) 0.142(6) Uani 0.280(7) 1 d PDU G 10
H11C H 0.3886 0.2022 -0.2108 0.170 Uiso 0.280(7) 1 calc PR G 10
C12U C 0.4295(14) 0.1960(15) -0.0882(14) 0.132(6) Uani 0.280(7) 1 d PDU G 10
H12C H 0.4716 0.1956 -0.1113 0.159 Uiso 0.280(7) 1 calc PR G 10
C13U C 0.4175(12) 0.1928(14) 0.0046(13) 0.146(8) Uani 0.280(7) 1 d PDU G 10
H13C H 0.4514 0.1906 0.0452 0.175 Uiso 0.280(7) 1 calc PR G 10
C14U C 0.3422(16) 0.1890(16) 0.1403(14) 0.180(12) Uani 0.280(7) 1 d PDU G 10
H14G H 0.3826 0.1880 0.1722 0.271 Uiso 0.280(7) 1 calc PR G 10
H14H H 0.2958 0.1442 0.1546 0.271 Uiso 0.280(7) 1 calc PR G 10
H14I H 0.3393 0.2321 0.1596 0.271 Uiso 0.280(7) 1 calc PR G 10
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'
N N 0.0061 0.0033 '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
C1 N1 C4 107.1(2) . .
C9 N2 C6 107.8(2) . .
N1 C1 C10 124.9(3) . 4_666
N1 C1 C2 109.4(3) . .
C10 C1 C2 125.7(3) 4_666 .
C3 C2 C1 107.1(3) . .
C2 C3 C4 107.7(3) . .
N1 C4 C5 125.3(3) . .
N1 C4 C3 108.6(3) . .
C5 C4 C3 126.1(3) . .
C4 C5 C6 127.1(3) . .
C4 C5 C17 117.6(3) . .
C6 C5 C17 115.3(3) . .
C4 C5 C17D 115.1(11) . .
C6 C5 C17D 117.5(11) . .
C17 C5 C17D 8.3(18) . .
N2 C6 C5 126.0(3) . .
N2 C6 C7 108.3(3) . .
C5 C6 C7 125.7(3) . .
C8 C7 C6 107.7(3) . .
C7 C8 C9 107.3(3) . .
N2 C9 C10 125.6(3) . .
N2 C9 C8 108.9(3) . .
C10 C9 C8 125.5(3) . .
C9 C10 C1 125.9(3) . 4_666
C9 C10 C11 116.5(3) . .
C1 C10 C11 117.6(3) 4_666 .
C9 C10 C11D 118.3(4) . .
C1 C10 C11D 115.8(4) 4_666 .
C11 C10 C11D 2.9(8) . .
C16 C11 C12 117.3(4) . .
C16 C11 C10 121.8(5) . .
C12 C11 C10 120.9(5) . .
F1 C12 C13 117.4(4) . .
F1 C12 C11 120.3(4) . .
C13 C12 C11 122.2(5) . .
F2 C13 C12 120.8(4) . .
F2 C13 C14 120.0(5) . .
C12 C13 C14 119.2(5) . .
F3 C14 C13 118.5(6) . .
F3 C14 C15 121.3(6) . .
C13 C14 C15 120.2(6) . .
F4 C15 C14 119.8(5) . .
F4 C15 C16 120.6(5) . .
C14 C15 C16 119.5(6) . .
F5 C16 C11 120.7(4) . .
F5 C16 C15 117.7(4) . .
C11 C16 C15 121.6(5) . .
C16D C11D C12D 109.4(10) . .
C16D C11D C10 126.0(14) . .
C12D C11D C10 124.4(14) . .
F1D C12D C13D 116.3(14) . .
F1D C12D C11D 117.1(13) . .
C13D C12D C11D 126.6(13) . .
F2D C13D C14D 120.4(16) . .
F2D C13D C12D 120.7(14) . .
C14D C13D C12D 118.9(16) . .
F3D C14D C15D 114(2) . .
F3D C14D C13D 127(2) . .
C15D C14D C13D 119(2) . .
F4D C15D C14D 117.6(15) . .
F4D C15D C16D 121.6(15) . .
C14D C15D C16D 120.8(16) . .
F5D C16D C15D 117.4(14) . .
F5D C16D C11D 117.0(13) . .
C15D C16D C11D 125.6(13) . .
C22 C17 C18 115.9(3) . .
C22 C17 C5 122.9(4) . .
C18 C17 C5 121.2(4) . .
F6 C18 C19 118.1(4) . .
F6 C18 C17 119.5(3) . .
C19 C18 C17 122.5(4) . .
F7 C19 C20 120.2(4) . .
F7 C19 C18 120.4(4) . .
C20 C19 C18 119.4(4) . .
F8 C20 C19 120.5(4) . .
F8 C20 C21 119.3(4) . .
C19 C20 C21 120.1(4) . .
F9 C21 C20 119.9(4) . .
F9 C21 C22 120.4(4) . .
C20 C21 C22 119.7(4) . .
F10 C22 C21 118.0(4) . .
F10 C22 C17 119.7(4) . .
C21 C22 C17 122.3(4) . .
C18D C17D C22D 111(2) . .
C18D C17D C5 131(3) . .
C22D C17D C5 118(3) . .
F6D C18D C19D 118(4) . .
F6D C18D C17D 118(3) . .
C19D C18D C17D 124(3) . .
F7D C19D C18D 116(4) . .
F7D C19D C20D 121(4) . .
C18D C19D C20D 124(3) . .
F8D C20D C19D 109(4) . .
F8D C20D C21D 135(5) . .
C19D C20D C21D 116(3) . .
F9D C21D C20D 126(5) . .
F9D C21D C22D 116(4) . .
C20D C21D C22D 118(3) . .
F10D C22D C17D 115(4) . .
F10D C22D C21D 117(4) . .
C17D C22D C21D 128(3) . .
C6F C1F C5F 121.6(10) . .
C6F C1F C2F 123.3(10) . .
C5F C1F C2F 108.2(8) . .
C11F C2F C1F 119.0(11) . .
C11F C2F C3F 116.8(10) . .
C1F C2F C3F 109.6(9) . .
C16F C3F C4F 121.1(11) . .
C16F C3F C2F 121.9(11) . .
C4F C3F C2F 104.8(9) . .
C21F C4F C3F 119.8(11) . .
C21F C4F C5F 119.2(11) . .
C3F C4F C5F 109.2(9) . .
C26F C5F C1F 119.6(11) . .
C26F C5F C4F 119.8(10) . .
C1F C5F C4F 108.0(9) . .
C1F C6F C10F 118.0(11) . .
C1F C6F C7F 117.1(10) . .
C10F C6F C7F 108.4(9) . .
C30F C7F C6F 121.3(11) . .
C30F C7F C8F 122.0(10) . .
C6F C7F C8F 106.0(9) . .
C52F C8F C9F 120.2(10) . .
C52F C8F C7F 117.0(10) . .
C9F C8F C7F 108.4(9) . .
C31F C9F C10F 119.4(11) . .
C31F C9F C8F 120.4(11) . .
C10F C9F C8F 107.1(9) . .
C12F C10F C9F 120.3(10) . .
C12F C10F C6F 118.7(10) . .
C9F C10F C6F 109.9(9) . .
C2F C11F C15F 122.1(9) . .
C2F C11F C12F 117.7(9) . .
C15F C11F C12F 108.4(8) . .
C10F C12F C13F 120.5(11) . .
C10F C12F C11F 122.8(10) . .
C13F C12F C11F 106.8(9) . .
C32F C13F C12F 119.6(11) . .
C32F C13F C14F 117.0(11) . .
C12F C13F C14F 108.9(10) . .
C36F C14F C13F 119.7(11) . .
C36F C14F C15F 120.8(11) . .
C13F C14F C15F 107.5(9) . .
C17F C15F C11F 121.1(9) . .
C17F C15F C14F 118.1(10) . .
C11F C15F C14F 108.2(8) . .
C3F C16F C20F 119.3(11) . .
C3F C16F C17F 120.3(11) . .
C20F C16F C17F 107.5(9) . .
C15F C17F C18F 120.6(11) . .
C15F C17F C16F 117.8(10) . .
C18F C17F C16F 108.8(9) . .
C37F C18F C17F 119.7(10) . .
C37F C18F C19F 121.8(11) . .
C17F C18F C19F 108.4(9) . .
C41F C19F C18F 121.4(11) . .
C41F C19F C20F 119.6(11) . .
C18F C19F C20F 107.5(9) . .
C22F C20F C16F 118.6(10) . .
C22F C20F C19F 121.0(10) . .
C16F C20F C19F 107.8(9) . .
C4F C21F C22F 119.4(12) . .
C4F C21F C25F 120.2(11) . .
C22F C21F C25F 108.2(9) . .
C20F C22F C21F 121.7(11) . .
C20F C22F C23F 119.4(11) . .
C21F C22F C23F 107.4(9) . .
C42F C23F C24F 120.0(11) . .
C42F C23F C22F 118.3(12) . .
C24F C23F C22F 107.7(9) . .
C46F C24F C25F 121.1(10) . .
C46F C24F C23F 119.3(10) . .
C25F C24F C23F 109.3(9) . .
C27F C25F C24F 118.4(11) . .
C27F C25F C21F 120.8(11) . .
C24F C25F C21F 107.4(9) . .
C5F C26F C30F 120.4(11) . .
C5F C26F C27F 121.6(11) . .
C30F C26F C27F 106.2(9) . .
C25F C27F C26F 118.5(11) . .
C25F C27F C28F 119.8(11) . .
C26F C27F C28F 110.4(9) . .
C47F C28F C29F 122.1(12) . .
C47F C28F C27F 121.0(12) . .
C29F C28F C27F 104.6(9) . .
C51F C29F C28F 120.3(10) . .
C51F C29F C30F 118.8(10) . .
C28F C29F C30F 110.1(9) . .
C7F C30F C26F 119.5(10) . .
C7F C30F C29F 120.1(10) . .
C26F C30F C29F 108.7(9) . .
C9F C31F C32F 121.4(10) . .
C9F C31F C35F 119.2(11) . .
C32F C31F C35F 108.5(9) . .
C13F C32F C33F 121.2(10) . .
C13F C32F C31F 118.6(10) . .
C33F C32F C31F 106.2(9) . .
C40F C33F C32F 121.8(11) . .
C40F C33F C34F 118.2(11) . .
C32F C33F C34F 110.0(9) . .
C56F C34F C35F 120.9(11) . .
C56F C34F C33F 119.8(11) . .
C35F C34F C33F 105.7(9) . .
C53F C35F C34F 120.3(11) . .
C53F C35F C31F 119.7(11) . .
C34F C35F C31F 109.5(9) . .
C14F C36F C37F 120.9(11) . .
C14F C36F C40F 123.6(11) . .
C37F C36F C40F 106.0(9) . .
C18F C37F C36F 119.6(10) . .
C18F C37F C38F 116.3(10) . .
C36F C37F C38F 109.5(9) . .
C45F C38F C39F 119.7(11) . .
C45F C38F C37F 120.9(11) . .
C39F C38F C37F 107.4(9) . .
C38F C39F C57F 119.1(11) . .
C38F C39F C40F 107.4(9) . .
C57F C39F C40F 119.5(11) . .
C33F C40F C39F 122.6(11) . .
C33F C40F C36F 116.6(11) . .
C39F C40F C36F 109.5(9) . .
C19F C41F C42F 120.1(11) . .
C19F C41F C45F 117.8(11) . .
C42F C41F C45F 108.8(10) . .
C23F C42F C41F 121.6(11) . .
C23F C42F C43F 120.0(11) . .
C41F C42F C43F 107.4(9) . .
C50F C43F C44F 120.6(10) . .
C50F C43F C42F 120.0(10) . .
C44F C43F C42F 108.7(9) . .
C58F C44F C43F 121.1(11) . .
C58F C44F C45F 118.8(11) . .
C43F C44F C45F 108.6(9) . .
C38F C45F C41F 121.7(11) . .
C38F C45F C44F 121.4(11) . .
C41F C45F C44F 106.4(9) . .
C24F C46F C47F 121.6(11) . .
C24F C46F C50F 120.6(11) . .
C47F C46F C50F 108.7(9) . .
C28F C47F C46F 118.2(11) . .
C28F C47F C48F 119.5(11) . .
C46F C47F C48F 107.1(9) . .
C49F C48F C55F 130.6(10) . .
C49F C48F C47F 107.5(8) . .
C55F C48F C47F 113.8(9) . .
C59F C49F C48F 109.1(10) . .
C59F C49F C50F 127.1(13) . .
C48F C49F C50F 109.1(9) . .
C43F C50F C46F 119.7(12) . .
C43F C50F C49F 115.6(11) . .
C46F C50F C49F 107.0(9) . .
C29F C51F C55F 118.2(11) . .
C29F C51F C52F 120.6(12) . .
C55F C51F C52F 109.0(9) . .
C8F C52F C51F 121.6(11) . .
C8F C52F C53F 119.1(10) . .
C51F C52F C53F 107.1(9) . .
C35F C53F C54F 119.2(10) . .
C35F C53F C52F 121.4(10) . .
C54F C53F C52F 107.7(8) . .
C60F C54F C53F 122.7(10) . .
C60F C54F C55F 114.6(9) . .
C53F C54F C55F 109.5(9) . .
C48F C55F C51F 125.5(12) . .
C48F C55F C54F 115.4(10) . .
C51F C55F C54F 106.7(9) . .
C34F C56F C57F 122.3(11) . .
C34F C56F C60F 119.6(10) . .
C57F C56F C60F 108.7(8) . .
C58F C57F C39F 120.8(10) . .
C58F C57F C56F 109.3(9) . .
C39F C57F C56F 117.5(10) . .
C44F C58F C57F 120.1(11) . .
C44F C58F C59F 116.0(10) . .
C57F C58F C59F 107.9(9) . .
C49F C59F C60F 133.5(11) . .
C49F C59F C58F 118.6(10) . .
C60F C59F C58F 103.0(8) . .
C54F C60F C59F 116.5(9) . .
C54F C60F C56F 117.2(9) . .
C59F C60F C56F 110.1(8) . .
C2T C1T C6T 120.0(5) . .
C2T C1T C7T 119.9(5) . .
C6T C1T C7T 120.1(5) . .
C3T C2T C1T 120.5(5) . .
C2T C3T C4T 119.7(5) . .
C5T C4T C3T 119.8(5) . .
C4T C5T C6T 120.4(4) . .
C1T C6T C5T 119.6(5) . .
C6S C1S C2S 119.7(5) . .
C6S C1S C7S 120.2(6) . .
C2S C1S C7S 120.1(6) . .
C3S C2S C1S 120.1(6) . .
C4S C3S C2S 120.1(6) . .
C5S C4S C3S 119.9(5) . .
C4S C5S C6S 120.1(6) . .
C5S C6S C1S 120.2(6) . .
C9S C8S C13S 119.8(6) . .
C9S C8S C14S 120.0(6) . .
C13S C8S C14S 120.2(6) . .
C8S C9S C10S 120.4(6) . .
C9S C10S C11S 119.8(6) . .
C12S C11S C10S 119.8(6) . .
C11S C12S C13S 120.4(6) . .
C8S C13S C12S 119.8(6) . .
C13T C8T C9T 119.9(6) . .
C13T C8T C14T 120.3(6) . .
C9T C8T C14T 119.8(6) . .
C10T C9T C8T 120.1(6) . .
C11T C10T C9T 120.0(6) . .
C10T C11T C12T 119.9(6) . .
C13T C12T C11T 119.9(6) . .
C12T C13T C8T 120.2(6) . .
C9U C8U C13U 120.0(6) . .
C9U C8U C14U 119.9(6) . .
C13U C8U C14U 120.1(6) . .
C10U C9U C8U 119.9(6) . .
C9U C10U C11U 120.0(6) . .
C12U C11U C10U 120.1(6) . .
C11U C12U C13U 119.9(6) . .
C12U C13U C8U 120.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.364(4) .
N1 C4 1.370(4) .
N2 C9 1.362(4) .
N2 C6 1.373(4) .
C1 C10 1.406(4) 4_666
C1 C2 1.431(5) .
C2 C3 1.340(5) .
C3 C4 1.437(5) .
C4 C5 1.395(4) .
C5 C6 1.398(4) .
C5 C17 1.497(4) .
C5 C17D 1.499(11) .
C6 C7 1.435(4) .
C7 C8 1.345(5) .
C8 C9 1.435(4) .
C9 C10 1.394(4) .
C10 C1 1.406(4) 4_666
C10 C11 1.497(5) .
C10 C11D 1.505(9) .
C11 C16 1.377(7) .
C11 C12 1.385(7) .
C12 F1 1.340(6) .
C12 C13 1.371(6) .
C13 F2 1.341(5) .
C13 C14 1.372(8) .
C14 F3 1.346(7) .
C14 C15 1.377(8) .
C15 F4 1.344(6) .
C15 C16 1.379(7) .
C16 F5 1.344(5) .
C11D C16D 1.404(17) .
C11D C12D 1.419(18) .
C12D F1D 1.351(15) .
C12D C13D 1.387(17) .
C13D F2D 1.353(16) .
C13D C14D 1.367(19) .
C14D F3D 1.322(19) .
C14D C15D 1.357(19) .
C15D F4D 1.355(15) .
C15D C16D 1.380(17) .
C16D F5D 1.349(15) .
C17 C22 1.381(5) .
C17 C18 1.386(5) .
C18 F6 1.338(5) .
C18 C19 1.375(6) .
C19 F7 1.331(5) .
C19 C20 1.361(6) .
C20 F8 1.352(5) .
C20 C21 1.367(6) .
C21 F9 1.350(5) .
C21 C22 1.369(5) .
C22 F10 1.340(4) .
C17D C18D 1.38(2) .
C17D C22D 1.38(2) .
C18D F6D 1.33(2) .
C18D C19D 1.36(2) .
C19D F7D 1.33(2) .
C19D C20D 1.37(2) .
C20D F8D 1.34(2) .
C20D C21D 1.38(2) .
C21D F9D 1.35(2) .
C21D C22D 1.38(2) .
C22D F10D 1.34(2) .
C1F C6F 1.390(14) .
C1F C5F 1.414(13) .
C1F C2F 1.444(14) .
C2F C11F 1.367(13) .
C2F C3F 1.476(14) .
C3F C16F 1.374(14) .
C3F C4F 1.453(14) .
C4F C21F 1.364(14) .
C4F C5F 1.470(13) .
C5F C26F 1.381(13) .
C6F C10F 1.433(14) .
C6F C7F 1.461(14) .
C7F C30F 1.364(14) .
C7F C8F 1.476(13) .
C8F C52F 1.358(14) .
C8F C9F 1.459(13) .
C9F C31F 1.395(14) .
C9F C10F 1.428(13) .
C10F C12F 1.386(13) .
C11F C15F 1.440(13) .
C11F C12F 1.474(13) .
C12F C13F 1.449(14) .
C13F C32F 1.407(14) .
C13F C14F 1.453(14) .
C14F C36F 1.353(14) .
C14F C15F 1.459(13) .
C15F C17F 1.396(14) .
C16F C20F 1.453(13) .
C16F C17F 1.456(14) .
C17F C18F 1.427(14) .
C18F C37F 1.396(13) .
C18F C19F 1.456(14) .
C19F C41F 1.358(14) .
C19F C20F 1.462(14) .
C20F C22F 1.390(15) .
C21F C22F 1.435(14) .
C21F C25F 1.473(14) .
C22F C23F 1.464(13) .
C23F C42F 1.397(14) .
C23F C24F 1.440(13) .
C24F C46F 1.400(13) .
C24F C25F 1.420(14) .
C25F C27F 1.383(14) .
C26F C30F 1.430(14) .
C26F C27F 1.439(13) .
C27F C28F 1.478(14) .
C28F C47F 1.374(14) .
C28F C29F 1.424(14) .
C29F C51F 1.376(14) .
C29F C30F 1.446(13) .
C31F C32F 1.442(13) .
C31F C35F 1.448(14) .
C32F C33F 1.437(14) .
C33F C40F 1.355(14) .
C33F C34F 1.469(14) .
C34F C56F 1.394(14) .
C34F C35F 1.421(14) .
C35F C53F 1.369(13) .
C36F C37F 1.424(13) .
C36F C40F 1.457(14) .
C37F C38F 1.473(14) .
C38F C45F 1.374(15) .
C38F C39F 1.424(14) .
C39F C57F 1.426(14) .
C39F C40F 1.456(14) .
C41F C42F 1.448(14) .
C41F C45F 1.461(14) .
C42F C43F 1.454(13) .
C43F C50F 1.378(14) .
C43F C44F 1.433(14) .
C44F C58F 1.380(14) .
C44F C45F 1.467(14) .
C46F C47F 1.411(13) .
C46F C50F 1.446(14) .
C47F C48F 1.533(13) .
C48F C49F 1.368(13) .
C48F C55F 1.381(14) .
C49F C59F 1.177(16) .
C49F C50F 1.495(14) .
C51F C55F 1.435(14) .
C51F C52F 1.461(14) .
C52F C53F 1.466(14) .
C53F C54F 1.421(14) .
C54F C60F 1.392(13) .
C54F C55F 1.466(13) .
C56F C57F 1.429(13) .
C56F C60F 1.453(13) .
C57F C58F 1.421(14) .
C58F C59F 1.569(14) .
C59F C60F 1.453(12) .
C1T C2T 1.370(6) .
C1T C6T 1.371(6) .
C1T C7T 1.545(10) .
C2T C3T 1.364(7) .
C3T C4T 1.382(7) .
C4T C5T 1.365(6) .
C5T C6T 1.376(6) .
C1S C6S 1.412(12) .
C1S C2S 1.412(12) .
C1S C7S 1.552(14) .
C2S C3S 1.412(12) .
C3S C4S 1.412(12) .
C4S C5S 1.409(12) .
C5S C6S 1.411(12) .
C8S C9S 1.351(12) .
C8S C13S 1.351(12) .
C8S C14S 1.543(11) .
C9S C10S 1.353(12) .
C10S C11S 1.353(12) .
C11S C12S 1.350(12) .
C12S C13S 1.353(12) .
C8T C13T 1.384(11) .
C8T C9T 1.386(11) .
C8T C14T 1.532(10) .
C9T C10T 1.384(11) .
C10T C11T 1.384(11) .
C11T C12T 1.390(11) .
C12T C13T 1.383(11) .
C8U C9U 1.386(15) .
C8U C13U 1.387(15) .
C8U C14U 1.526(11) .
C9U C10U 1.385(15) .
C10U C11U 1.386(15) .
C11U C12U 1.384(15) .
C12U C13U 1.387(15) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N2 0.88 2.34 2.884(3) 120.1 4_666
N1 H1 N2 0.88 2.40 2.940(3) 119.6 .
N2 H2 N1 0.88 2.34 2.884(3) 120.1 4_666
N2 H2 N1 0.88 2.41 2.940(3) 119.1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 N1 C1 C10 178.0(3) . 4_666
C4 N1 C1 C2 -1.2(3) . .
N1 C1 C2 C3 1.1(4) . .
C10 C1 C2 C3 -178.1(3) 4_666 .
C1 C2 C3 C4 -0.6(4) . .
C1 N1 C4 C5 -179.5(3) . .
C1 N1 C4 C3 0.8(3) . .
C2 C3 C4 N1 -0.1(4) . .
C2 C3 C4 C5 -179.8(3) . .
N1 C4 C5 C6 -2.5(5) . .
C3 C4 C5 C6 177.2(3) . .
N1 C4 C5 C17 178.9(3) . .
C3 C4 C5 C17 -1.5(5) . .
N1 C4 C5 C17D 170.1(18) . .
C3 C4 C5 C17D -10.3(19) . .
C9 N2 C6 C5 -178.8(3) . .
C9 N2 C6 C7 -0.2(3) . .
C4 C5 C6 N2 2.6(5) . .
C17 C5 C6 N2 -178.7(3) . .
C17D C5 C6 N2 -169.8(19) . .
C4 C5 C6 C7 -175.8(3) . .
C17 C5 C6 C7 2.9(4) . .
C17D C5 C6 C7 11.8(19) . .
N2 C6 C7 C8 -0.1(3) . .
C5 C6 C7 C8 178.5(3) . .
C6 C7 C8 C9 0.4(4) . .
C6 N2 C9 C10 -179.9(3) . .
C6 N2 C9 C8 0.4(3) . .
C7 C8 C9 N2 -0.5(3) . .
C7 C8 C9 C10 179.9(3) . .
N2 C9 C10 C1 -0.2(5) . 4_666
C8 C9 C10 C1 179.4(3) . 4_666
N2 C9 C10 C11 179.5(4) . .
C8 C9 C10 C11 -1.0(5) . .
N2 C9 C10 C11D -177.9(9) . .
C8 C9 C10 C11D 1.7(10) . .
C9 C10 C11 C16 -64.2(4) . .
C1 C10 C11 C16 115.4(4) 4_666 .
C11D C10 C11 C16 169(13) . .
C9 C10 C11 C12 114.3(3) . .
C1 C10 C11 C12 -66.0(3) 4_666 .
C11D C10 C11 C12 -12(13) . .
C16 C11 C12 F1 178.4(3) . .
C10 C11 C12 F1 -0.2(3) . .
C16 C11 C12 C13 0.0(2) . .
C10 C11 C12 C13 -178.6(3) . .
F1 C12 C13 F2 2.0(3) . .
C11 C12 C13 F2 -179.6(2) . .
F1 C12 C13 C14 -178.8(3) . .
C11 C12 C13 C14 -0.4(3) . .
F2 C13 C14 F3 -1.3(6) . .
C12 C13 C14 F3 179.5(3) . .
F2 C13 C14 C15 -179.4(4) . .
C12 C13 C14 C15 1.4(5) . .
F3 C14 C15 F4 1.4(7) . .
C13 C14 C15 F4 179.4(4) . .
F3 C14 C15 C16 179.9(4) . .
C13 C14 C15 C16 -2.1(7) . .
C12 C11 C16 F5 179.3(3) . .
C10 C11 C16 F5 -2.1(5) . .
C12 C11 C16 C15 -0.6(4) . .
C10 C11 C16 C15 178.0(3) . .
F4 C15 C16 F5 0.3(6) . .
C14 C15 C16 F5 -178.2(4) . .
F4 C15 C16 C11 -179.8(3) . .
C14 C15 C16 C11 1.7(6) . .
C9 C10 C11D C16D -99.2(7) . .
C1 C10 C11D C16D 82.9(8) 4_666 .
C11 C10 C11D C16D -45(13) . .
C9 C10 C11D C12D 75.2(8) . .
C1 C10 C11D C12D -102.8(5) 4_666 .
C11 C10 C11D C12D 130(13) . .
C16D C11D C12D F1D 179.9(4) . .
C10 C11D C12D F1D 4.7(7) . .
C16D C11D C12D C13D -0.1(3) . .
C10 C11D C12D C13D -175.3(7) . .
F1D C12D C13D F2D 0.1(4) . .
C11D C12D C13D F2D -180.0(3) . .
F1D C12D C13D C14D 179.9(5) . .
C11D C12D C13D C14D -0.1(3) . .
F2D C13D C14D F3D -0.5(9) . .
C12D C13D C14D F3D 179.6(6) . .
F2D C13D C14D C15D 179.6(6) . .
C12D C13D C14D C15D -0.3(7) . .
F3D C14D C15D F4D -0.4(9) . .
C13D C14D C15D F4D 179.5(5) . .
F3D C14D C15D C16D -179.1(6) . .
C13D C14D C15D C16D 0.8(10) . .
F4D C15D C16D F5D 0.9(10) . .
C14D C15D C16D F5D 179.6(6) . .
F4D C15D C16D C11D -179.7(6) . .
C14D C15D C16D C11D -1.0(10) . .
C12D C11D C16D F5D -179.9(5) . .
C10 C11D C16D F5D -4.9(10) . .
C12D C11D C16D C15D 0.6(7) . .
C10 C11D C16D C15D 175.7(8) . .
C4 C5 C17 C22 68.6(4) . .
C6 C5 C17 C22 -110.2(3) . .
C17D C5 C17 C22 143(8) . .
C4 C5 C17 C18 -114.0(3) . .
C6 C5 C17 C18 67.2(3) . .
C17D C5 C17 C18 -40(8) . .
C22 C17 C18 F6 -179.1(3) . .
C5 C17 C18 F6 3.4(3) . .
C22 C17 C18 C19 -0.06(19) . .
C5 C17 C18 C19 -177.6(3) . .
F6 C18 C19 F7 -1.7(3) . .
C17 C18 C19 F7 179.3(3) . .
F6 C18 C19 C20 179.3(3) . .
C17 C18 C19 C20 0.3(2) . .
F7 C19 C20 F8 0.8(5) . .
C18 C19 C20 F8 179.8(3) . .
F7 C19 C20 C21 179.6(4) . .
C18 C19 C20 C21 -1.4(5) . .
F8 C20 C21 F9 0.1(6) . .
C19 C20 C21 F9 -178.7(3) . .
F8 C20 C21 C22 -179.0(4) . .
C19 C20 C21 C22 2.2(6) . .
F9 C21 C22 F10 -2.1(5) . .
C20 C21 C22 F10 177.0(4) . .
F9 C21 C22 C17 178.9(3) . .
C20 C21 C22 C17 -2.0(6) . .
C18 C17 C22 F10 -178.1(2) . .
C5 C17 C22 F10 -0.6(5) . .
C18 C17 C22 C21 0.9(4) . .
C5 C17 C22 C21 178.4(3) . .
C4 C5 C17D C18D -72(2) . .
C6 C5 C17D C18D 101.3(16) . .
C17 C5 C17D C18D 178(9) . .
C4 C5 C17D C22D 99.8(16) . .
C6 C5 C17D C22D -86.9(14) . .
C17 C5 C17D C22D -10(7) . .
C22D C17D C18D F6D 179.9(5) . .
C5 C17D C18D F6D -8(2) . .
C22D C17D C18D C19D 0.0(3) . .
C5 C17D C18D C19D 172(2) . .
F6D C18D C19D F7D 0.0(5) . .
C17D C18D C19D F7D 179.9(3) . .
F6D C18D C19D C20D -180.0(5) . .
C17D C18D C19D C20D 0.0(4) . .
F7D C19D C20D F8D 0.2(8) . .
C18D C19D C20D F8D -179.9(4) . .
F7D C19D C20D C21D -179.9(6) . .
C18D C19D C20D C21D 0.0(7) . .
F8D C20D C21D F9D -0.3(14) . .
C19D C20D C21D F9D 179.9(6) . .
F8D C20D C21D C22D 179.9(8) . .
C19D C20D C21D C22D 0.0(10) . .
C18D C17D C22D F10D 179.9(5) . .
C5 C17D C22D F10D 6.5(19) . .
C18D C17D C22D C21D 0.1(8) . .
C5 C17D C22D C21D -173.3(19) . .
F9D C21D C22D F10D 0.3(10) . .
C20D C21D C22D F10D -179.9(7) . .
F9D C21D C22D C17D -179.9(6) . .
C20D C21D C22D C17D -0.1(11) . .
C6F C1F C2F C11F -8(2) . .
C5F C1F C2F C11F 143.3(14) . .
C6F C1F C2F C3F -146.0(15) . .
C5F C1F C2F C3F 5.2(18) . .
C11F C2F C3F C16F -1(2) . .
C1F C2F C3F C16F 138.3(16) . .
C11F C2F C3F C4F -143.3(15) . .
C1F C2F C3F C4F -4.3(18) . .
C16F C3F C4F C21F 1(3) . .
C2F C3F C4F C21F 144.5(17) . .
C16F C3F C4F C5F -141.1(16) . .
C2F C3F C4F C5F 1.8(18) . .
C6F C1F C5F C26F 6(2) . .
C2F C1F C5F C26F -145.8(16) . .
C6F C1F C5F C4F 147.8(15) . .
C2F C1F C5F C4F -3.9(18) . .
C21F C4F C5F C26F 0(2) . .
C3F C4F C5F C26F 143.1(17) . .
C21F C4F C5F C1F -141.6(17) . .
C3F C4F C5F C1F 1.3(19) . .
C5F C1F C6F C10F -139.2(14) . .
C2F C1F C6F C10F 8(2) . .
C5F C1F C6F C7F -7(2) . .
C2F C1F C6F C7F 140.6(15) . .
C1F C6F C7F C30F 4(2) . .
C10F C6F C7F C30F 140.4(13) . .
C1F C6F C7F C8F -141.1(14) . .
C10F C6F C7F C8F -4.6(15) . .
C30F C7F C8F C52F -1(2) . .
C6F C7F C8F C52F 144.2(13) . .
C30F C7F C8F C9F -140.4(15) . .
C6F C7F C8F C9F 4.3(16) . .
C52F C8F C9F C31F 0(2) . .
C7F C8F C9F C31F 138.6(15) . .
C52F C8F C9F C10F -140.7(13) . .
C7F C8F C9F C10F -2.4(16) . .
C31F C9F C10F C12F 1(2) . .
C8F C9F C10F C12F 142.9(14) . .
C31F C9F C10F C6F -142.0(15) . .
C8F C9F C10F C6F -0.5(16) . .
C1F C6F C10F C12F -4.8(19) . .
C7F C6F C10F C12F -140.9(14) . .
C1F C6F C10F C9F 139.3(14) . .
C7F C6F C10F C9F 3.3(16) . .
C1F C2F C11F C15F -134.7(13) . .
C3F C2F C11F C15F 0(2) . .
C1F C2F C11F C12F 4(2) . .
C3F C2F C11F C12F 139.0(14) . .
C9F C10F C12F C13F 2(2) . .
C6F C10F C12F C13F 142.5(15) . .
C9F C10F C12F C11F -139.1(15) . .
C6F C10F C12F C11F 1(2) . .
C2F C11F C12F C10F -1(2) . .
C15F C11F C12F C10F 143.0(14) . .
C2F C11F C12F C13F -146.6(15) . .
C15F C11F C12F C13F -2.8(17) . .
C10F C12F C13F C32F -4(3) . .
C11F C12F C13F C32F 142.6(15) . .
C10F C12F C13F C14F -142.3(16) . .
C11F C12F C13F C14F 4.4(19) . .
C32F C13F C14F C36F -1(2) . .
C12F C13F C14F C36F 138.7(17) . .
C32F C13F C14F C15F -143.8(15) . .
C12F C13F C14F C15F -4.3(19) . .
C2F C11F C15F C17F 1.1(19) . .
C12F C11F C15F C17F -140.8(14) . .
C2F C11F C15F C14F 142.0(14) . .
C12F C11F C15F C14F 0.2(15) . .
C36F C14F C15F C17F 2(2) . .
C13F C14F C15F C17F 144.8(15) . .
C36F C14F C15F C11F -140.0(15) . .
C13F C14F C15F C11F 2.5(17) . .
C4F C3F C16F C20F 0(2) . .
C2F C3F C16F C20F -137.1(15) . .
C4F C3F C16F C17F 136.3(17) . .
C2F C3F C16F C17F 0(3) . .
C11F C15F C17F C18F 135.1(14) . .
C14F C15F C17F C18F -2(2) . .
C11F C15F C17F C16F -2(2) . .
C14F C15F C17F C16F -139.5(16) . .
C3F C16F C17F C15F 2(2) . .
C20F C16F C17F C15F 143.0(14) . .
C3F C16F C17F C18F -140.1(16) . .
C20F C16F C17F C18F 1.0(19) . .
C15F C17F C18F C37F 4(2) . .
C16F C17F C18F C37F 144.7(14) . .
C15F C17F C18F C19F -142.0(15) . .
C16F C17F C18F C19F -1(2) . .
C37F C18F C19F C41F -1(2) . .
C17F C18F C19F C41F 144.2(16) . .
C37F C18F C19F C20F -144.0(12) . .
C17F C18F C19F C20F 1.2(18) . .
C3F C16F C20F C22F -1.0(18) . .
C17F C16F C20F C22F -142.6(16) . .
C3F C16F C20F C19F 141.3(17) . .
C17F C16F C20F C19F -0.3(17) . .
C41F C19F C20F C22F -3.1(19) . .
C18F C19F C20F C22F 140.7(15) . .
C41F C19F C20F C16F -144.3(17) . .
C18F C19F C20F C16F -0.5(16) . .
C3F C4F C21F C22F -1(3) . .
C5F C4F C21F C22F 137.8(17) . .
C3F C4F C21F C25F -139.1(17) . .
C5F C4F C21F C25F 0(3) . .
C16F C20F C22F C21F 1.4(19) . .
C19F C20F C22F C21F -135.8(18) . .
C16F C20F C22F C23F 140.0(17) . .
C19F C20F C22F C23F 2.8(19) . .
C4F C21F C22F C20F 0(3) . .
C25F C21F C22F C20F 142.1(15) . .
C4F C21F C22F C23F -143.2(18) . .
C25F C21F C22F C23F -1(2) . .
C20F C22F C23F C42F -2(2) . .
C21F C22F C23F C42F 142.3(17) . .
C20F C22F C23F C24F -141.8(14) . .
C21F C22F C23F C24F 2(2) . .
C42F C23F C24F C46F 3(2) . .
C22F C23F C24F C46F 142.7(16) . .
C42F C23F C24F C25F -142.1(17) . .
C22F C23F C24F C25F -2.6(18) . .
C46F C24F C25F C27F -1(2) . .
C23F C24F C25F C27F 143.3(15) . .
C46F C24F C25F C21F -142.5(16) . .
C23F C24F C25F C21F 2.2(19) . .
C4F C21F C25F C27F 1(3) . .
C22F C21F C25F C27F -140.9(17) . .
C4F C21F C25F C24F 141.2(18) . .
C22F C21F C25F C24F -1(2) . .
C1F C5F C26F C30F -2(2) . .
C4F C5F C26F C30F -139.1(16) . .
C1F C5F C26F C27F 136.1(17) . .
C4F C5F C26F C27F -1(3) . .
C24F C25F C27F C26F -138.1(16) . .
C21F C25F C27F C26F -2(2) . .
C24F C25F C27F C28F 2(2) . .
C21F C25F C27F C28F 137.8(17) . .
C5F C26F C27F C25F 2(3) . .
C30F C26F C27F C25F 145.3(15) . .
C5F C26F C27F C28F -141.2(17) . .
C30F C26F C27F C28F 1.8(19) . .
C25F C27F C28F C47F -1(3) . .
C26F C27F C28F C47F 141.5(18) . .
C25F C27F C28F C29F -144.2(15) . .
C26F C27F C28F C29F -1.3(19) . .
C47F C28F C29F C51F 2(2) . .
C27F C28F C29F C51F 144.2(14) . .
C47F C28F C29F C30F -142.0(16) . .
C27F C28F C29F C30F 0.2(17) . .
C6F C7F C30F C26F 0(2) . .
C8F C7F C30F C26F 139.5(15) . .
C6F C7F C30F C29F -138.8(13) . .
C8F C7F C30F C29F 1(2) . .
C5F C26F C30F C7F -1(2) . .
C27F C26F C30F C7F -144.6(14) . .
C5F C26F C30F C29F 141.9(15) . .
C27F C26F C30F C29F -1.6(17) . .
C51F C29F C30F C7F -0.9(19) . .
C28F C29F C30F C7F 143.7(14) . .
C51F C29F C30F C26F -143.7(14) . .
C28F C29F C30F C26F 0.8(16) . .
C10F C9F C31F C32F -3(2) . .
C8F C9F C31F C32F -139.7(15) . .
C10F C9F C31F C35F 136.8(15) . .
C8F C9F C31F C35F 0(2) . .
C12F C13F C32F C33F -132.4(16) . .
C14F C13F C32F C33F 3(2) . .
C12F C13F C32F C31F 2(2) . .
C14F C13F C32F C31F 137.2(16) . .
C9F C31F C32F C13F 1(2) . .
C35F C31F C32F C13F -142.3(15) . .
C9F C31F C32F C33F 142.1(16) . .
C35F C31F C32F C33F -1.7(17) . .
C13F C32F C33F C40F -3(2) . .
C31F C32F C33F C40F -142.5(16) . .
C13F C32F C33F C34F 141.7(15) . .
C31F C32F C33F C34F 2.2(17) . .
C40F C33F C34F C56F 3(2) . .
C32F C33F C34F C56F -142.8(15) . .
C40F C33F C34F C35F 144.2(16) . .
C32F C33F C34F C35F -1.9(17) . .
C56F C34F C35F C53F -3(2) . .
C33F C34F C35F C53F -143.6(15) . .
C56F C34F C35F C31F 141.2(16) . .
C33F C34F C35F C31F 0.9(18) . .
C9F C31F C35F C53F 1(2) . .
C32F C31F C35F C53F 145.2(14) . .
C9F C31F C35F C34F -144.2(15) . .
C32F C31F C35F C34F 0.5(18) . .
C13F C14F C36F C37F -142.2(16) . .
C15F C14F C36F C37F -4(2) . .
C13F C14F C36F C40F -1(3) . .
C15F C14F C36F C40F 137.4(15) . .
C17F C18F C37F C36F -6(2) . .
C19F C18F C37F C36F 135.7(15) . .
C17F C18F C37F C38F -141.0(14) . .
C19F C18F C37F C38F 0.4(19) . .
C14F C36F C37F C18F 6(2) . .
C40F C36F C37F C18F -141.5(13) . .
C14F C36F C37F C38F 143.9(16) . .
C40F C36F C37F C38F -3.6(16) . .
C18F C37F C38F C45F 1(2) . .
C36F C37F C38F C45F -138.5(16) . .
C18F C37F C38F C39F 143.5(14) . .
C36F C37F C38F C39F 4.0(17) . .
C45F C38F C39F C57F 0(2) . .
C37F C38F C39F C57F -142.6(14) . .
C45F C38F C39F C40F 140.4(17) . .
C37F C38F C39F C40F -2.7(18) . .
C32F C33F C40F C39F 141.3(16) . .
C34F C33F C40F C39F -1(2) . .
C32F C33F C40F C36F 2(2) . .
C34F C33F C40F C36F -140.4(15) . .
C38F C39F C40F C33F -141.5(16) . .
C57F C39F C40F C33F -2(2) . .
C38F C39F C40F C36F 0.6(19) . .
C57F C39F C40F C36F 140.3(15) . .
C14F C36F C40F C33F 0(2) . .
C37F C36F C40F C33F 146.5(14) . .
C14F C36F C40F C39F -144.5(17) . .
C37F C36F C40F C39F 1.9(18) . .
C18F C19F C41F C42F -136.6(16) . .
C20F C19F C41F C42F 2(2) . .
C18F C19F C41F C45F 0(2) . .
C20F C19F C41F C45F 138.8(15) . .
C24F C23F C42F C41F 136.0(16) . .
C22F C23F C42F C41F 1(3) . .
C24F C23F C42F C43F -4(2) . .
C22F C23F C42F C43F -138.8(15) . .
C19F C41F C42F C23F -1(3) . .
C45F C41F C42F C23F -141.2(17) . .
C19F C41F C42F C43F 142.9(16) . .
C45F C41F C42F C43F 2.7(19) . .
C23F C42F C43F C50F -2(2) . .
C41F C42F C43F C50F -146.2(15) . .
C23F C42F C43F C44F 142.9(16) . .
C41F C42F C43F C44F -1.7(18) . .
C50F C43F C44F C58F 1(2) . .
C42F C43F C44F C58F -142.8(15) . .
C50F C43F C44F C45F 144.3(15) . .
C42F C43F C44F C45F 0.0(17) . .
C39F C38F C45F C41F -140.0(17) . .
C37F C38F C45F C41F -2(2) . .
C39F C38F C45F C44F 0(3) . .
C37F C38F C45F C44F 138.2(15) . .
C19F C41F C45F C38F 1(3) . .
C42F C41F C45F C38F 142.5(18) . .
C19F C41F C45F C44F -143.9(16) . .
C42F C41F C45F C44F -2.7(19) . .
C58F C44F C45F C38F 0(2) . .
C43F C44F C45F C38F -143.7(16) . .
C58F C44F C45F C41F 145.4(15) . .
C43F C44F C45F C41F 1.6(18) . .
C25F C24F C46F C47F 0(2) . .
C23F C24F C46F C47F -141.2(15) . .
C25F C24F C46F C50F 143.1(16) . .
C23F C24F C46F C50F 2(2) . .
C29F C28F C47F C46F 136.4(16) . .
C27F C28F C47F C46F 0(3) . .
C29F C28F C47F C48F 3(3) . .
C27F C28F C47F C48F -133.3(15) . .
C24F C46F C47F C28F 1(2) . .
C50F C46F C47F C28F -146.4(17) . .
C24F C46F C47F C48F 139.1(14) . .
C50F C46F C47F C48F -7.8(17) . .
C28F C47F C48F C49F 144.5(15) . .
C46F C47F C48F C49F 6.5(16) . .
C28F C47F C48F C55F -8(2) . .
C46F C47F C48F C55F -145.8(14) . .
C55F C48F C49F C59F 1(2) . .
C47F C48F C49F C59F -145.3(14) . .
C55F C48F C49F C50F 143.3(16) . .
C47F C48F C49F C50F -2.6(16) . .
C44F C43F C50F C46F -133.5(15) . .
C42F C43F C50F C46F 7(2) . .
C44F C43F C50F C49F -3(2) . .
C42F C43F C50F C49F 137.1(15) . .
C24F C46F C50F C43F -7(2) . .
C47F C46F C50F C43F 140.2(15) . .
C24F C46F C50F C49F -141.0(14) . .
C47F C46F C50F C49F 6.3(18) . .
C59F C49F C50F C43F -4(2) . .
C48F C49F C50F C43F -138.2(14) . .
C59F C49F C50F C46F 132.1(16) . .
C48F C49F C50F C46F -2.0(18) . .
C28F C29F C51F C55F -2(2) . .
C30F C29F C51F C55F 139.2(15) . .
C28F C29F C51F C52F -139.9(16) . .
C30F C29F C51F C52F 1(2) . .
C9F C8F C52F C51F 135.7(16) . .
C7F C8F C52F C51F 1(2) . .
C9F C8F C52F C53F -2(2) . .
C7F C8F C52F C53F -136.8(13) . .
C29F C51F C52F C8F -1(2) . .
C55F C51F C52F C8F -142.5(15) . .
C29F C51F C52F C53F 140.9(14) . .
C55F C51F C52F C53F -0.7(19) . .
C34F C35F C53F C54F 0.4(19) . .
C31F C35F C53F C54F -140.5(16) . .
C34F C35F C53F C52F 138.8(16) . .
C31F C35F C53F C52F -2(2) . .
C8F C52F C53F C35F 2.8(18) . .
C51F C52F C53F C35F -140.1(15) . .
C8F C52F C53F C54F 145.4(14) . .
C51F C52F C53F C54F 2.4(16) . .
C35F C53F C54F C60F 1.4(16) . .
C52F C53F C54F C60F -142.1(13) . .
C35F C53F C54F C55F 140.2(16) . .
C52F C53F C54F C55F -3.3(16) . .
C49F C48F C55F C51F -135.7(17) . .
C47F C48F C55F C51F 9(2) . .
C49F C48F C55F C54F 1(2) . .
C47F C48F C55F C54F 145.3(14) . .
C29F C51F C55F C48F -4(3) . .
C52F C51F C55F C48F 138.5(16) . .
C29F C51F C55F C54F -143.9(15) . .
C52F C51F C55F C54F -1(2) . .
C60F C54F C55F C48F 1(2) . .
C53F C54F C55F C48F -141.6(13) . .
C60F C54F C55F C51F 145.3(14) . .
C53F C54F C55F C51F 2.8(19) . .
C35F C34F C56F C57F -138.4(15) . .
C33F C34F C56F C57F -3(2) . .
C35F C34F C56F C60F 4(2) . .
C33F C34F C56F C60F 139.2(14) . .
C38F C39F C57F C58F -1(2) . .
C40F C39F C57F C58F -136.3(15) . .
C38F C39F C57F C56F 136.8(15) . .
C40F C39F C57F C56F 2(2) . .
C34F C56F C57F C58F 143.4(15) . .
C60F C56F C57F C58F -2.7(16) . .
C34F C56F C57F C39F 1(2) . .
C60F C56F C57F C39F -145.3(13) . .
C43F C44F C58F C57F 138.3(14) . .
C45F C44F C58F C57F -1(2) . .
C43F C44F C58F C59F 6(2) . .
C45F C44F C58F C59F -133.6(15) . .
C39F C57F C58F C44F 2(2) . .
C56F C57F C58F C44F -139.6(14) . .
C39F C57F C58F C59F 137.5(14) . .
C56F C57F C58F C59F -3.6(16) . .
C48F C49F C59F C60F -5(2) . .
C50F C49F C59F C60F -139.0(16) . .
C48F C49F C59F C58F 145.6(13) . .
C50F C49F C59F C58F 11(2) . .
C44F C58F C59F C49F -12(2) . .
C57F C58F C59F C49F -150.1(14) . .
C44F C58F C59F C60F 146.4(13) . .
C57F C58F C59F C60F 8.3(15) . .
C53F C54F C60F C59F 133.1(13) . .
C55F C54F C60F C59F -3.8(18) . .
C53F C54F C60F C56F -0.4(18) . .
C55F C54F C60F C56F -137.4(14) . .
C49F C59F C60F C54F 7(2) . .
C58F C59F C60F C54F -146.7(12) . .
C49F C59F C60F C56F 143.6(18) . .
C58F C59F C60F C56F -10.0(14) . .
C34F C56F C60F C54F -2(2) . .
C57F C56F C60F C54F 144.9(12) . .
C34F C56F C60F C59F -138.8(14) . .
C57F C56F C60F C59F 8.5(15) . .
C6T C1T C2T C3T 0.1(3) . .
C7T C1T C2T C3T -179.9(3) . .
C1T C2T C3T C4T -0.3(3) . .
C2T C3T C4T C5T 0.7(6) . .
C3T C4T C5T C6T -1.1(8) . .
C2T C1T C6T C5T -0.4(6) . .
C7T C1T C6T C5T 179.6(4) . .
C4T C5T C6T C1T 0.9(8) . .
C6S C1S C2S C3S -0.1(3) . .
C7S C1S C2S C3S -180.0(3) . .
C1S C2S C3S C4S 0.0(3) . .
C2S C3S C4S C5S 0.0(7) . .
C3S C4S C5S C6S 0.2(9) . .
C4S C5S C6S C1S -0.3(9) . .
C2S C1S C6S C5S 0.3(7) . .
C7S C1S C6S C5S -179.8(5) . .
C13S C8S C9S C10S 0.0(3) . .
C14S C8S C9S C10S -179.9(3) . .
C8S C9S C10S C11S 0.1(3) . .
C9S C10S C11S C12S -0.2(7) . .
C10S C11S C12S C13S 0.2(10) . .
C9S C8S C13S C12S 0.0(7) . .
C14S C8S C13S C12S 179.9(6) . .
C11S C12S C13S C8S -0.1(10) . .
C13T C8T C9T C10T 0.2(3) . .
C14T C8T C9T C10T -180.0(3) . .
C8T C9T C10T C11T -0.3(3) . .
C9T C10T C11T C12T 0.8(7) . .
C10T C11T C12T C13T -1.3(9) . .
C11T C12T C13T C8T 1.2(9) . .
C9T C8T C13T C12T -0.7(7) . .
C14T C8T C13T C12T 179.5(5) . .
C13U C8U C9U C10U 0.1(3) . .
C14U C8U C9U C10U -179.9(3) . .
C8U C9U C10U C11U 0.0(3) . .
C9U C10U C11U C12U 0.1(7) . .
C10U C11U C12U C13U -0.3(9) . .
C11U C12U C13U C8U 0.4(9) . .
C9U C8U C13U C12U -0.3(7) . .
C14U C8U C13U C12U 179.7(5) . .
