#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504500.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_4504500
loop_
_publ_author_name
'Olmstead, Marilyn M.'
'Nurco, Daniel J.'
_publ_section_title
;
 Fluorinated Tetraphenylporphyrins as Cocrystallizing Agents for C60and
 C70
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              109
_journal_paper_doi               10.1021/cg050225r
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C60,1.5(C44 H15 F20 N4),6(C6 H6)'
_chemical_formula_sum            'C162 H51 F30 N6'
_chemical_formula_weight         2651.09
_chemical_name_common            C60.1.5H2F20TPP.6benzene
_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                   20.9326(18)
_cell_length_b                   20.9326(18)
_cell_length_c                   14.6836(17)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.3
_cell_volume                     5572.0(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.36A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61935
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2670
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0512
_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)+(0.0572P)²+5.5379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                6733
_reflns_number_total             8531
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg050225rsi20050410_022719.cif
_cod_data_source_block           Compound1
_cod_database_code               4504500
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
C1 C 0.34318(14) 0.67962(12) 0.83713(9) 0.010(4) Uiso 0.222(2) 1 d PG A -1
C2 C 0.26995(14) 0.62380(13) 0.82417(10) 0.017(2) Uiso 0.222(2) 1 d PG A -1
C3 C 0.22031(13) 0.64559(16) 0.78405(13) 0.020(3) Uiso 0.222(2) 1 d PG A -1
C4 C 0.24655(16) 0.71891(16) 0.75981(13) 0.016(3) Uiso 0.222(2) 1 d PG A -1
C5 C 0.32384(17) 0.77326(13) 0.77417(12) 0.019(2) Uiso 0.222(2) 1 d PG A -1
C6 C 0.37120(15) 0.75227(12) 0.81194(10) 0.021(4) Uiso 0.222(2) 1 d PG A -1
C7 C 0.44502(14) 0.78110(11) 0.77545(12) 0.018(2) Uiso 0.222(2) 1 d PG A -1
C8 C 0.46324(12) 0.72298(13) 0.77855(13) 0.0181(17) Uiso 0.222(2) 1 d PG A -1
C9 C 0.40055(14) 0.65775(13) 0.81701(11) 0.019(3) Uiso 0.222(2) 1 d PG A -1
C10 C 0.38144(15) 0.58824(12) 0.78345(12) 0.0168(16) Uiso 0.222(2) 1 d PG A -1
C11 C 0.30439(15) 0.53397(10) 0.76910(12) 0.019(3) Uiso 0.222(2) 1 d PG A -1
C12 C 0.24995(14) 0.55122(12) 0.78920(12) 0.020(2) Uiso 0.222(2) 1 d PG A -1
C13 C 0.18787(11) 0.52831(13) 0.72797(14) 0.0189(16) Uiso 0.222(2) 1 d PG A -1
C14 C 0.16968(10) 0.58669(17) 0.72502(15) 0.033(2) Uiso 0.222(2) 1 d PG A -1
C15 C 0.14694(10) 0.60314(19) 0.64357(17) 0.040(3) Uiso 0.222(2) 1 d PG A -1
C16 C 0.17446(13) 0.67966(19) 0.61821(17) 0.032(3) Uiso 0.222(2) 1 d PG A -1
C17 C 0.22333(16) 0.73611(18) 0.67506(15) 0.015(3) Uiso 0.222(2) 1 d PG A -1
C18 C 0.28616(19) 0.80138(15) 0.63681(15) 0.0245(19) Uiso 0.222(2) 1 d PG A -1
C19 C 0.34820(19) 0.82407(12) 0.69803(13) 0.0123(14) Uiso 0.222(2) 1 d PG A -1
C20 C 0.41920(18) 0.85229(8) 0.66313(14) 0.0174(15) Uiso 0.222(2) 1 d PG A -1
C21 C 0.46848(14) 0.83029(9) 0.70258(14) 0.0189(16) Uiso 0.222(2) 1 d PG A -1
C22 C 0.51103(12) 0.82283(11) 0.62947(16) 0.021(2) Uiso 0.222(2) 1 d PG A -1
C23 C 0.52852(9) 0.76705(15) 0.63250(17) 0.015(5) Uiso 0.222(2) 1 d PG A -1
C24 C 0.50399(10) 0.71577(15) 0.70862(16) 0.0248(17) Uiso 0.222(2) 1 d PG A -1
C25 C 0.48410(12) 0.64327(16) 0.67373(16) 0.0228(17) Uiso 0.222(2) 1 d PG A -1
C26 C 0.42389(15) 0.58059(14) 0.71027(15) 0.0137(15) Uiso 0.222(2) 1 d PG A -1
C27 C 0.37332(17) 0.52170(12) 0.65069(15) 0.021(2) Uiso 0.222(2) 1 d PG A -1
C28 C 0.29920(17) 0.49274(9) 0.68703(14) 0.0198(16) Uiso 0.222(2) 1 d PG A -1
C29 C 0.23998(16) 0.47109(8) 0.62869(15) 0.029(7) Uiso 0.222(2) 1 d PG A -1
C30 C 0.18295(12) 0.48899(11) 0.64922(15) 0.0221(19) Uiso 0.222(2) 1 d PG A -1
C31 C 0.15924(10) 0.50631(13) 0.56424(16) 0.023(3) Uiso 0.222(2) 1 d PG A -1
C32 C 0.14208(9) 0.56225(17) 0.56171(17) 0.020(2) Uiso 0.222(2) 1 d PG A -1
C33 C 0.16660(11) 0.61386(17) 0.48551(16) 0.0267(18) Uiso 0.222(2) 1 d PG A -1
C34 C 0.18659(14) 0.68595(19) 0.52031(16) 0.030(2) Uiso 0.222(2) 1 d PG A -1
C35 C 0.24665(17) 0.74854(16) 0.48359(14) 0.0135(16) Uiso 0.222(2) 1 d PG A -1
C36 C 0.29737(19) 0.80749(14) 0.54314(14) 0.028(3) Uiso 0.222(2) 1 d PG A -1
C37 C 0.37154(19) 0.83644(10) 0.50676(13) 0.0244(18) Uiso 0.222(2) 1 d PG A -1
C38 C 0.43071(18) 0.85835(8) 0.56512(14) 0.027(3) Uiso 0.222(2) 1 d PG A -1
C39 C 0.48771(14) 0.84031(9) 0.54442(15) 0.014(3) Uiso 0.222(2) 1 d PG A -1
C40 C 0.52339(9) 0.72601(16) 0.55038(17) 0.028(2) Uiso 0.222(2) 1 d PG A -1
C41 C 0.49590(12) 0.64942(17) 0.57591(17) 0.024(3) Uiso 0.222(2) 1 d PG A -1
C42 C 0.44727(15) 0.59295(16) 0.51898(15) 0.0105(18) Uiso 0.222(2) 1 d PG A -1
C43 C 0.38440(17) 0.52747(13) 0.55701(15) 0.0186(19) Uiso 0.222(2) 1 d PG A -1
C44 C 0.32240(17) 0.50483(10) 0.49564(14) 0.0086(13) Uiso 0.222(2) 1 d PG A -1
C45 C 0.25143(16) 0.47708(8) 0.53033(14) 0.0185(16) Uiso 0.222(2) 1 d PG A -1
C46 C 0.20169(13) 0.49880(10) 0.49099(15) 0.0188(16) Uiso 0.222(2) 1 d PG A -1
C47 C 0.22491(13) 0.54786(12) 0.41757(13) 0.015(3) Uiso 0.222(2) 1 d PG A -1
C48 C 0.20695(12) 0.60635(15) 0.41534(13) 0.0159(17) Uiso 0.222(2) 1 d PG A -1
C49 C 0.26970(15) 0.67145(14) 0.37712(11) 0.0213(19) Uiso 0.222(2) 1 d PG A -1
C50 C 0.28904(16) 0.74098(14) 0.41070(12) 0.0232(18) Uiso 0.222(2) 1 d PG A -1
C51 C 0.36602(17) 0.79515(11) 0.42468(12) 0.020(2) Uiso 0.222(2) 1 d PG A -1
C52 C 0.42066(15) 0.77785(11) 0.40448(11) 0.028(3) Uiso 0.222(2) 1 d PG A -1
C53 C 0.48264(13) 0.80075(11) 0.46572(14) 0.0177(16) Uiso 0.222(2) 1 d PG A -1
C54 C 0.50096(11) 0.74231(14) 0.46899(15) 0.034(2) Uiso 0.222(2) 1 d PG A -1
C55 C 0.45017(13) 0.68342(14) 0.40944(13) 0.043(10) Uiso 0.222(2) 1 d PG A -1
C56 C 0.42368(15) 0.61009(14) 0.43412(13) 0.014(2) Uiso 0.222(2) 1 d PG A -1
C57 C 0.34629(16) 0.55574(11) 0.41944(12) 0.0144(15) Uiso 0.222(2) 1 d PG A -1
C58 C 0.29886(15) 0.57670(11) 0.38165(10) 0.020(3) Uiso 0.222(2) 1 d PG A -1
C59 C 0.32736(15) 0.65862(12) 0.35605(9) 0.047(5) Uiso 0.222(2) 1 d PG A -1
C60 C 0.40046(14) 0.70529(12) 0.36966(10) 0.031(6) Uiso 0.222(2) 1 d PG A -1
C1B C 0.4696(2) 0.7502(3) 0.7638(3) 0.09(2) Uiso 0.112(2) 1 d PG B -2
C2B C 0.4397(2) 0.6760(3) 0.7847(2) 0.028(5) Uiso 0.112(2) 1 d PG B -2
C3B C 0.3652(3) 0.6343(3) 0.8205(2) 0.027(5) Uiso 0.112(2) 1 d PG B -2
C4B C 0.3220(3) 0.6642(3) 0.83437(18) 0.043(13) Uiso 0.112(2) 1 d PG B -2
C5B C 0.3556(3) 0.7467(3) 0.8128(2) 0.028(9) Uiso 0.112(2) 1 d PG B -2
C6B C 0.4265(3) 0.7863(3) 0.7782(3) 0.051(12) Uiso 0.112(2) 1 d PG B -2
C7B C 0.4428(3) 0.8382(2) 0.7042(3) 0.012(3) Uiso 0.112(2) 1 d PG B -2
C8B C 0.4957(2) 0.8344(3) 0.6444(3) 0.022(4) Uiso 0.112(2) 1 d PG B -2
C9B C 0.51233(18) 0.7799(3) 0.6813(3) 0.066(14) Uiso 0.112(2) 1 d PG B -2
C10B C 0.52332(18) 0.7341(4) 0.6224(3) 0.083(17) Uiso 0.112(2) 1 d PG B -2
C11B C 0.4918(3) 0.6565(4) 0.6441(3) 0.037(5) Uiso 0.112(2) 1 d PG B -2
C12B C 0.4511(3) 0.6281(4) 0.7234(3) 0.021(3) Uiso 0.112(2) 1 d PG B -2
C13B C 0.3838(3) 0.5570(3) 0.7218(3) 0.047(6) Uiso 0.112(2) 1 d PG B -2
C14B C 0.3309(3) 0.5610(3) 0.7819(2) 0.028(6) Uiso 0.112(2) 1 d PG B -2
C15B C 0.2564(3) 0.5248(2) 0.7588(3) 0.025(4) Uiso 0.112(2) 1 d PG B -2
C16B C 0.2134(2) 0.5610(3) 0.7734(3) 0.021(3) Uiso 0.112(2) 1 d PG B -2
C17B C 0.2467(2) 0.6316(3) 0.8102(2) 0.011(4) Uiso 0.112(2) 1 d PG B -2
C18B C 0.2302(3) 0.6863(3) 0.7735(3) 0.033(8) Uiso 0.112(2) 1 d PG B -2
C19B C 0.2976(3) 0.7573(3) 0.7749(3) 0.021(4) Uiso 0.112(2) 1 d PG B -2
C20B C 0.3131(3) 0.8074(2) 0.7043(3) 0.017(3) Uiso 0.112(2) 1 d PG B -2
C21B C 0.3871(3) 0.84860(19) 0.6683(3) 0.025(4) Uiso 0.112(2) 1 d PG B -2
C22B C 0.3820(3) 0.85524(18) 0.5704(3) 0.059(10) Uiso 0.112(2) 1 d PG B -2
C23B C 0.4328(3) 0.8516(2) 0.5131(3) 0.015(3) Uiso 0.112(2) 1 d PG B -2
C24B C 0.4909(2) 0.8408(3) 0.5507(3) 0.060(14) Uiso 0.112(2) 1 d PG B -2
C25B C 0.5025(2) 0.7931(3) 0.4895(3) 0.006(2) Uiso 0.112(2) 1 d PG B -2
C26B C 0.5183(2) 0.7406(4) 0.5245(3) 0.026(4) Uiso 0.112(2) 1 d PG B -2
C27B C 0.4837(3) 0.6672(4) 0.4855(3) 0.050(6) Uiso 0.112(2) 1 d PG B -2
C28B C 0.4673(3) 0.6150(4) 0.5595(3) 0.011(4) Uiso 0.112(2) 1 d PG B -2
C29B C 0.4030(4) 0.5472(4) 0.5582(3) 0.011(4) Uiso 0.112(2) 1 d PG B -2
C30B C 0.3602(4) 0.5173(3) 0.6408(3) 0.027(5) Uiso 0.112(2) 1 d PG B -2
C31B C 0.2824(4) 0.4796(2) 0.6168(3) 0.058(11) Uiso 0.112(2) 1 d PG B -2
C32B C 0.2320(3) 0.48366(19) 0.6743(3) 0.009(3) Uiso 0.112(2) 1 d PG B -2
C33B C 0.1736(3) 0.4946(2) 0.6368(3) 0.026(4) Uiso 0.112(2) 1 d PG B -2
C34B C 0.1624(2) 0.5422(3) 0.6976(3) 0.006(2) Uiso 0.112(2) 1 d PG B -2
C35B C 0.14642(18) 0.5945(3) 0.6625(3) 0.009(3) Uiso 0.112(2) 1 d PG B -2
C36B C 0.1810(2) 0.6680(3) 0.7014(3) 0.034(4) Uiso 0.112(2) 1 d PG B -2
C37B C 0.1975(3) 0.7202(3) 0.6273(3) 0.012(4) Uiso 0.112(2) 1 d PG B -2
C38B C 0.2616(3) 0.7880(3) 0.6289(3) 0.015(5) Uiso 0.112(2) 1 d PG B -2
C39B C 0.3043(3) 0.8178(2) 0.5461(3) 0.023(5) Uiso 0.112(2) 1 d PG B -2
C40B C 0.4082(3) 0.8102(2) 0.4285(3) 0.029(5) Uiso 0.112(2) 1 d PG B -2
C41B C 0.4513(2) 0.7739(3) 0.4139(3) 0.028(4) Uiso 0.112(2) 1 d PG B -2
C42B C 0.4182(3) 0.7035(3) 0.3768(2) 0.022(4) Uiso 0.112(2) 1 d PG B -2
C43B C 0.4346(3) 0.6487(4) 0.4133(3) 0.056(10) Uiso 0.112(2) 1 d PG B -2
C44B C 0.3671(4) 0.5776(3) 0.4117(2) 0.015(4) Uiso 0.112(2) 1 d PG B -2
C45B C 0.3513(4) 0.5276(3) 0.4825(3) 0.023(3) Uiso 0.112(2) 1 d PG B -2
C46B C 0.2772(4) 0.4861(2) 0.5189(3) 0.027(4) Uiso 0.112(2) 1 d PG B -2
C47B C 0.2211(3) 0.4961(2) 0.4826(3) 0.005(3) Uiso 0.112(2) 1 d PG B -2
C48B C 0.1686(3) 0.5005(2) 0.5431(3) 0.014(3) Uiso 0.112(2) 1 d PG B -2
C49B C 0.1522(2) 0.5550(3) 0.5063(3) 0.040(7) Uiso 0.112(2) 1 d PG B -2
C50B C 0.14143(17) 0.6010(3) 0.5649(3) 0.070(15) Uiso 0.112(2) 1 d PG B -2
C51B C 0.1728(2) 0.6784(3) 0.5430(3) 0.015(3) Uiso 0.112(2) 1 d PG B -2
C52B C 0.2135(3) 0.7069(3) 0.4634(3) 0.019(3) Uiso 0.112(2) 1 d PG B -2
C53B C 0.2808(3) 0.7779(3) 0.4650(3) 0.043(6) Uiso 0.112(2) 1 d PG B -2
C54B C 0.3340(3) 0.7741(2) 0.4050(3) 0.016(5) Uiso 0.112(2) 1 d PG B -2
C55B C 0.2994(3) 0.7006(3) 0.3662(2) 0.014(7) Uiso 0.112(2) 1 d PG B -2
C56B C 0.3407(3) 0.6659(3) 0.35261(18) 0.009(5) Uiso 0.112(2) 1 d PG B -2
C57B C 0.3087(3) 0.5879(3) 0.3743(2) 0.010(5) Uiso 0.112(2) 1 d PG B -2
C58B C 0.2378(3) 0.5483(2) 0.4090(2) 0.006(7) Uiso 0.112(2) 1 d PG B -2
C59B C 0.1948(2) 0.5846(3) 0.4236(3) 0.038(7) Uiso 0.112(2) 1 d PG B -2
C60B C 0.2249(2) 0.6590(3) 0.4024(2) 0.014(4) Uiso 0.112(2) 1 d PG B -2
N1 N 0.57804(8) 0.59073(8) 0.42842(10) 0.0184(3) Uani 1 1 d . . .
H1 H 0.5442 0.5532 0.4597 0.022 Uiso 0.50 1 calc PR . .
N2 N 0.43727(8) 0.45854(8) 0.38416(10) 0.0177(3) Uani 1 1 d . . .
H2 H 0.4625 0.4769 0.4347 0.021 Uiso 0.50 1 calc PR . .
F1 F 0.62811(7) 0.56699(7) 0.15137(8) 0.0309(3) Uani 1 1 d . . .
F2 F 0.63542(8) 0.60909(8) -0.02291(8) 0.0416(3) Uani 1 1 d . . .
F3 F 0.53387(8) 0.64063(9) -0.09069(8) 0.0435(3) Uani 1 1 d . . .
F4 F 0.42598(7) 0.63414(8) 0.02015(8) 0.0375(3) Uani 1 1 d . . .
F5 F 0.42382(6) 0.60151(7) 0.19749(8) 0.0299(3) Uani 1 1 d . . .
F6 F 0.31550(6) 0.19809(6) 0.45819(8) 0.0278(2) Uani 1 1 d . . .
F7 F 0.19071(7) 0.07469(6) 0.41297(8) 0.0315(3) Uani 1 1 d . . .
F8 F 0.07354(6) 0.08337(7) 0.34620(9) 0.0377(3) Uani 1 1 d . . .
F9 F 0.08217(6) 0.21639(7) 0.32908(9) 0.0363(3) Uani 1 1 d . . .
F10 F 0.20477(6) 0.34025(6) 0.38171(8) 0.0278(2) Uani 1 1 d . . .
C61 C 0.64254(9) 0.64773(9) 0.46175(12) 0.0197(3) Uani 1 1 d . . .
C62 C 0.68376(10) 0.69742(10) 0.38835(13) 0.0243(4) Uani 1 1 d . . .
H62 H 0.7304(14) 0.7396(14) 0.3935(16) 0.034(6) Uiso 1 1 d . . .
C63 C 0.64267(10) 0.67050(10) 0.31218(13) 0.0243(4) Uani 1 1 d . . .
H63 H 0.6541(12) 0.6901(12) 0.2519(16) 0.026(6) Uiso 1 1 d . . .
C64 C 0.57616(10) 0.60325(9) 0.33739(12) 0.0192(3) Uani 1 1 d . . .
C65 C 0.51901(10) 0.55785(9) 0.27794(11) 0.0184(3) Uani 1 1 d . . .
C66 C 0.52508(10) 0.58196(9) 0.18084(12) 0.0200(3) Uani 1 1 d . . .
C67 C 0.57830(10) 0.58482(10) 0.12172(12) 0.0235(4) Uani 1 1 d . . .
C68 C 0.58223(12) 0.60551(12) 0.03146(13) 0.0288(4) Uani 1 1 d . . .
C69 C 0.53090(12) 0.62190(12) -0.00301(13) 0.0299(4) Uani 1 1 d . . .
C70 C 0.47658(11) 0.61901(11) 0.05309(13) 0.0271(4) Uani 1 1 d . . .
C71 C 0.47537(10) 0.60081(10) 0.14394(12) 0.0228(4) Uani 1 1 d . . .
C72 C 0.45580(10) 0.49079(10) 0.29981(12) 0.0189(3) Uani 1 1 d . . .
C73 C 0.40004(10) 0.44288(10) 0.23574(12) 0.0212(4) Uani 1 1 d . . .
H73 H 0.4000(12) 0.4530(11) 0.1718(15) 0.021(5) Uiso 1 1 d . . .
C74 C 0.34945(10) 0.38309(10) 0.28202(12) 0.0215(4) Uani 1 1 d . . .
H74 H 0.3060(11) 0.3409(11) 0.2592(13) 0.017(5) Uiso 1 1 d . . .
C75 C 0.37254(9) 0.39272(9) 0.37598(12) 0.0187(3) Uani 1 1 d . . .
C76 C 0.33494(9) 0.34315(9) 0.44685(12) 0.0188(3) Uani 1 1 d . . .
C77 C 0.26493(9) 0.27396(10) 0.42221(12) 0.0198(3) Uani 1 1 d . . .
C78 C 0.25834(10) 0.20453(10) 0.42878(12) 0.0217(4) Uani 1 1 d . . .
C79 C 0.19463(10) 0.14048(10) 0.40449(13) 0.0245(4) Uani 1 1 d . . .
C80 C 0.13527(10) 0.14458(10) 0.37072(14) 0.0266(4) Uani 1 1 d . . .
C81 C 0.13998(10) 0.21251(11) 0.36238(14) 0.0259(4) Uani 1 1 d . . .
C82 C 0.20358(10) 0.27571(10) 0.38904(13) 0.0224(4) Uani 1 1 d . . .
C83 C 0.40127(17) 0.18051(15) 0.00038(19) 0.0497(6) Uani 1 1 d . . .
H83 H 0.3978 0.1709 0.0640 0.060 Uiso 1 1 calc R . .
C84 C 0.46613(17) 0.20143(15) -0.0442(2) 0.0551(7) Uani 1 1 d . . .
H84 H 0.5073 0.2057 -0.0116 0.066 Uiso 1 1 calc R . .
C85 C 0.47206(18) 0.21629(15) -0.1362(2) 0.0551(7) Uani 1 1 d . . .
H85 H 0.5174 0.2313 -0.1666 0.066 Uiso 1 1 calc R . .
C86 C 0.41251(19) 0.20945(14) -0.18408(19) 0.0546(7) Uani 1 1 d . . .
H86 H 0.4167 0.2197 -0.2475 0.065 Uiso 1 1 calc R . .
C87 C 0.34651(17) 0.18764(15) -0.1395(2) 0.0541(7) Uani 1 1 d . . .
H87 H 0.3051 0.1824 -0.1723 0.065 Uiso 1 1 calc R . .
C88 C 0.34111(16) 0.17331(15) -0.04602(19) 0.0505(6) Uani 1 1 d . . .
H88 H 0.2961 0.1587 -0.0148 0.061 Uiso 1 1 calc R . .
C89 C 0.1758(2) 0.1511(2) 0.1229(2) 0.0734(10) Uani 1 1 d . . .
H89 H 0.1387 0.1566 0.0925 0.088 Uiso 1 1 calc R . .
C90 C 0.1630(2) 0.0804(2) 0.1491(3) 0.0920(15) Uani 1 1 d . . .
H90 H 0.1167 0.0377 0.1369 0.110 Uiso 1 1 calc R . .
C91 C 0.2181(3) 0.07371(19) 0.1923(3) 0.0792(11) Uani 1 1 d . . .
H91 H 0.2095 0.0262 0.2091 0.095 Uiso 1 1 calc R . .
C92 C 0.2837(2) 0.13361(17) 0.2110(2) 0.0630(8) Uani 1 1 d . . .
H92 H 0.3211 0.1283 0.2409 0.076 Uiso 1 1 calc R . .
C93 C 0.29651(17) 0.20244(15) 0.18671(18) 0.0511(7) Uani 1 1 d . . .
H93 H 0.3428 0.2446 0.2004 0.061 Uiso 1 1 calc R . .
C94 C 0.24313(17) 0.21141(15) 0.14259(19) 0.0533(7) Uani 1 1 d . . .
H94 H 0.2531 0.2594 0.1259 0.064 Uiso 1 1 calc R . .
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
C6 C1 C2 124.6 . .
C6 C1 C9 108.5 . .
C2 C1 C9 115.1 . .
C1 C2 C3 116.7 . .
C1 C2 C12 122.9 . .
C3 C2 C12 107.9 . .
C4 C3 C14 120.2 . .
C4 C3 C2 120.0 . .
C14 C3 C2 108.1 . .
C3 C4 C17 119.9 . .
C3 C4 C5 119.8 . .
C17 C4 C5 108.1 . .
C6 C5 C19 119.8 . .
C6 C5 C4 120.2 . .
C19 C5 C4 107.9 . .
C1 C6 C5 118.7 . .
C1 C6 C7 109.6 . .
C5 C6 C7 120.2 . .
C21 C7 C8 120.1 . .
C21 C7 C6 120.0 . .
C8 C7 C6 108.2 . .
C24 C8 C7 120.1 . .
C24 C8 C9 120.0 . .
C7 C8 C9 108.0 . .
C10 C9 C8 119.8 . .
C10 C9 C1 121.9 . .
C8 C9 C1 105.8 . .
C9 C10 C11 119.7 . .
C9 C10 C26 120.3 . .
C11 C10 C26 107.9 . .
C12 C11 C10 120.1 . .
C12 C11 C28 120.2 . .
C10 C11 C28 108.0 . .
C11 C12 C13 119.9 . .
C11 C12 C2 120.1 . .
C13 C12 C2 107.9 . .
C30 C13 C12 119.9 . .
C30 C13 C14 120.0 . .
C12 C13 C14 108.0 . .
C15 C14 C3 120.0 . .
C15 C14 C13 120.0 . .
C3 C14 C13 108.1 . .
C14 C15 C32 119.9 . .
C14 C15 C16 119.8 . .
C32 C15 C16 108.1 . .
C17 C16 C15 120.1 . .
C17 C16 C34 119.7 . .
C15 C16 C34 107.9 . .
C16 C17 C4 120.1 . .
C16 C17 C18 120.2 . .
C4 C17 C18 107.9 . .
C36 C18 C19 120.1 . .
C36 C18 C17 120.0 . .
C19 C18 C17 108.0 . .
C20 C19 C5 120.3 . .
C20 C19 C18 120.1 . .
C5 C19 C18 108.0 . .
C19 C20 C21 119.8 . .
C19 C20 C38 119.7 . .
C21 C20 C38 108.1 . .
C7 C21 C20 120.0 . .
C7 C21 C22 119.8 . .
C20 C21 C22 108.2 . .
C23 C22 C21 120.0 . .
C23 C22 C39 120.2 . .
C21 C22 C39 107.9 . .
C22 C23 C40 119.9 . .
C22 C23 C24 120.1 . .
C40 C23 C24 107.9 . .
C8 C24 C25 120.2 . .
C8 C24 C23 119.8 . .
C25 C24 C23 108.1 . .
C26 C25 C24 120.0 . .
C26 C25 C41 119.8 . .
C24 C25 C41 108.0 . .
C25 C26 C27 120.0 . .
C25 C26 C10 119.7 . .
C27 C26 C10 108.3 . .
C43 C27 C26 120.3 . .
C43 C27 C28 119.7 . .
C26 C27 C28 107.8 . .
C29 C28 C11 119.7 . .
C29 C28 C27 120.2 . .
C11 C28 C27 108.0 . .
C28 C29 C30 120.3 . .
C28 C29 C45 120.2 . .
C30 C29 C45 107.7 . .
C13 C30 C29 119.9 . .
C13 C30 C31 119.9 . .
C29 C30 C31 108.3 . .
C32 C31 C46 120.2 . .
C32 C31 C30 119.9 . .
C46 C31 C30 107.7 . .
C31 C32 C15 120.3 . .
C31 C32 C33 120.1 . .
C15 C32 C33 107.7 . .
C48 C33 C34 120.4 . .
C48 C33 C32 119.6 . .
C34 C33 C32 108.3 . .
C35 C34 C33 120.0 . .
C35 C34 C16 120.2 . .
C33 C34 C16 108.0 . .
C34 C35 C50 119.8 . .
C34 C35 C36 119.9 . .
C50 C35 C36 108.1 . .
C18 C36 C35 120.0 . .
C18 C36 C37 119.8 . .
C35 C36 C37 107.9 . .
C38 C37 C51 120.2 . .
C38 C37 C36 120.2 . .
C51 C37 C36 107.8 . .
C37 C38 C39 120.0 . .
C37 C38 C20 120.2 . .
C39 C38 C20 107.8 . .
C53 C39 C38 120.0 . .
C53 C39 C22 119.9 . .
C38 C39 C22 108.0 . .
C54 C40 C23 120.2 . .
C54 C40 C41 119.8 . .
C23 C40 C41 108.0 . .
C42 C41 C25 120.0 . .
C42 C41 C40 120.0 . .
C25 C41 C40 108.0 . .
C41 C42 C56 120.1 . .
C41 C42 C43 120.2 . .
C56 C42 C43 107.7 . .
C27 C43 C44 120.2 . .
C27 C43 C42 119.6 . .
C44 C43 C42 108.0 . .
C45 C44 C57 119.5 . .
C45 C44 C43 120.1 . .
C57 C44 C43 108.4 . .
C44 C45 C46 120.5 . .
C44 C45 C29 119.5 . .
C46 C45 C29 108.0 . .
C47 C46 C45 119.8 . .
C47 C46 C31 119.9 . .
C45 C46 C31 108.3 . .
C46 C47 C48 119.7 . .
C46 C47 C58 119.5 . .
C48 C47 C58 108.3 . .
C33 C48 C47 120.5 . .
C33 C48 C49 119.7 . .
C47 C48 C49 107.9 . .
C50 C49 C59 116.9 . .
C50 C49 C48 119.9 . .
C59 C49 C48 111.6 . .
C49 C50 C51 119.8 . .
C49 C50 C35 120.2 . .
C51 C50 C35 108.2 . .
C52 C51 C50 120.2 . .
C52 C51 C37 120.0 . .
C50 C51 C37 108.0 . .
C51 C52 C53 119.8 . .
C51 C52 C60 120.0 . .
C53 C52 C60 108.0 . .
C39 C53 C52 120.0 . .
C39 C53 C54 119.9 . .
C52 C53 C54 108.1 . .
C40 C54 C55 120.3 . .
C40 C54 C53 119.9 . .
C55 C54 C53 107.8 . .
C56 C55 C54 119.9 . .
C56 C55 C60 119.9 . .
C54 C55 C60 108.1 . .
C55 C56 C42 119.9 . .
C55 C56 C57 119.7 . .
C42 C56 C57 108.5 . .
C58 C57 C44 120.2 . .
C58 C57 C56 120.3 . .
C44 C57 C56 107.4 . .
C57 C58 C47 120.5 . .
C57 C58 C59 120.4 . .
C47 C58 C59 106.7 . .
C60 C59 C49 126.9 . .
C60 C59 C58 115.6 . .
C49 C59 C58 105.5 . .
C59 C60 C52 116.1 . .
C59 C60 C55 124.1 . .
C52 C60 C55 108.0 . .
C2B C1B C9B 120.1 . .
C2B C1B C6B 120.0 . .
C9B C1B C6B 108.0 . .
C1B C2B C3B 120.0 . .
C1B C2B C12B 119.8 . .
C3B C2B C12B 107.9 . .
C4B C3B C14B 117.4 . .
C4B C3B C2B 122.9 . .
C14B C3B C2B 108.1 . .
C3B C4B C17B 125.6 . .
C3B C4B C5B 117.1 . .
C17B C4B C5B 105.2 . .
C6B C5B C19B 119.8 . .
C6B C5B C4B 119.9 . .
C19B C5B C4B 107.7 . .
C5B C6B C7B 120.2 . .
C5B C6B C1B 120.0 . .
C7B C6B C1B 107.8 . .
C21B C7B C8B 120.2 . .
C21B C7B C6B 120.0 . .
C8B C7B C6B 108.2 . .
C24B C8B C7B 120.1 . .
C24B C8B C9B 120.0 . .
C7B C8B C9B 108.0 . .
C10B C9B C1B 120.2 . .
C10B C9B C8B 119.8 . .
C1B C9B C8B 108.0 . .
C9B C10B C11B 119.7 . .
C9B C10B C26B 120.3 . .
C11B C10B C26B 107.9 . .
C12B C11B C10B 120.1 . .
C12B C11B C28B 120.2 . .
C10B C11B C28B 108.0 . .
C11B C12B C13B 119.9 . .
C11B C12B C2B 120.2 . .
C13B C12B C2B 107.9 . .
C30B C13B C12B 119.9 . .
C30B C13B C14B 120.0 . .
C12B C13B C14B 108.0 . .
C15B C14B C3B 120.0 . .
C15B C14B C13B 120.0 . .
C3B C14B C13B 108.1 . .
C14B C15B C32B 119.9 . .
C14B C15B C16B 119.8 . .
C32B C15B C16B 108.1 . .
C17B C16B C15B 120.0 . .
C17B C16B C34B 119.7 . .
C15B C16B C34B 107.9 . .
C16B C17B C4B 117.1 . .
C16B C17B C18B 120.2 . .
C4B C17B C18B 111.0 . .
C36B C18B C19B 120.1 . .
C36B C18B C17B 120.0 . .
C19B C18B C17B 108.0 . .
C20B C19B C5B 120.3 . .
C20B C19B C18B 120.1 . .
C5B C19B C18B 108.0 . .
C19B C20B C21B 119.8 . .
C19B C20B C38B 119.7 . .
C21B C20B C38B 108.1 . .
C7B C21B C20B 120.0 . .
C7B C21B C22B 119.8 . .
C20B C21B C22B 108.2 . .
C23B C22B C21B 120.0 . .
C23B C22B C39B 120.2 . .
C21B C22B C39B 107.9 . .
C22B C23B C40B 119.9 . .
C22B C23B C24B 120.1 . .
C40B C23B C24B 107.9 . .
C8B C24B C25B 120.2 . .
C8B C24B C23B 119.8 . .
C25B C24B C23B 108.1 . .
C26B C25B C24B 120.0 . .
C26B C25B C41B 119.8 . .
C24B C25B C41B 108.0 . .
C25B C26B C27B 120.0 . .
C25B C26B C10B 119.7 . .
C27B C26B C10B 108.3 . .
C43B C27B C26B 120.3 . .
C43B C27B C28B 119.7 . .
C26B C27B C28B 107.8 . .
C29B C28B C11B 119.7 . .
C29B C28B C27B 120.2 . .
C11B C28B C27B 108.0 . .
C28B C29B C30B 120.3 . .
C28B C29B C45B 120.2 . .
C30B C29B C45B 107.7 . .
C13B C30B C29B 119.9 . .
C13B C30B C31B 119.9 . .
C29B C30B C31B 108.3 . .
C32B C31B C46B 120.2 . .
C32B C31B C30B 119.9 . .
C46B C31B C30B 107.7 . .
C31B C32B C15B 120.3 . .
C31B C32B C33B 120.1 . .
C15B C32B C33B 107.7 . .
C48B C33B C34B 120.4 . .
C48B C33B C32B 119.6 . .
C34B C33B C32B 108.3 . .
C35B C34B C33B 120.0 . .
C35B C34B C16B 120.1 . .
C33B C34B C16B 108.0 . .
C34B C35B C50B 119.8 . .
C34B C35B C36B 120.0 . .
C50B C35B C36B 108.1 . .
C18B C36B C35B 120.0 . .
C18B C36B C37B 119.8 . .
C35B C36B C37B 107.9 . .
C38B C37B C51B 120.2 . .
C38B C37B C36B 120.2 . .
C51B C37B C36B 107.8 . .
C37B C38B C39B 120.0 . .
C37B C38B C20B 120.2 . .
C39B C38B C20B 107.9 . .
C53B C39B C38B 120.0 . .
C53B C39B C22B 119.9 . .
C38B C39B C22B 108.0 . .
C54B C40B C23B 120.2 . .
C54B C40B C41B 119.8 . .
C23B C40B C41B 108.0 . .
C42B C41B C25B 120.0 . .
C42B C41B C40B 120.0 . .
C25B C41B C40B 108.0 . .
C41B C42B C56B 120.1 . .
C41B C42B C43B 120.2 . .
C56B C42B C43B 107.7 . .
C27B C43B C44B 120.2 . .
C27B C43B C42B 119.6 . .
C44B C43B C42B 108.0 . .
C45B C44B C57B 119.5 . .
C45B C44B C43B 120.1 . .
C57B C44B C43B 108.4 . .
C44B C45B C46B 120.5 . .
C44B C45B C29B 119.5 . .
C46B C45B C29B 108.0 . .
C47B C46B C45B 119.8 . .
C47B C46B C31B 119.9 . .
C45B C46B C31B 108.3 . .
C46B C47B C48B 119.7 . .
C46B C47B C58B 119.5 . .
C48B C47B C58B 108.3 . .
C33B C48B C47B 120.5 . .
C33B C48B C49B 119.8 . .
C47B C48B C49B 107.8 . .
C50B C49B C59B 120.0 . .
C50B C49B C48B 119.9 . .
C59B C49B C48B 108.1 . .
C49B C50B C51B 119.8 . .
C49B C50B C35B 120.2 . .
C51B C50B C35B 108.2 . .
C52B C51B C50B 120.2 . .
C52B C51B C37B 120.0 . .
C50B C51B C37B 108.0 . .
C51B C52B C53B 119.8 . .
C51B C52B C60B 120.0 . .
C53B C52B C60B 108.0 . .
C39B C53B C52B 120.0 . .
C39B C53B C54B 119.9 . .
C52B C53B C54B 108.1 . .
C40B C54B C55B 120.3 . .
C40B C54B C53B 120.0 . .
C55B C54B C53B 107.8 . .
C56B C55B C54B 119.9 . .
C56B C55B C60B 119.9 . .
C54B C55B C60B 108.1 . .
C55B C56B C42B 119.9 . .
C55B C56B C57B 119.7 . .
C42B C56B C57B 108.5 . .
C58B C57B C44B 120.2 . .
C58B C57B C56B 120.3 . .
C44B C57B C56B 107.5 . .
C57B C58B C47B 120.4 . .
C57B C58B C59B 119.9 . .
C47B C58B C59B 107.7 . .
C60B C59B C49B 120.3 . .
C60B C59B C58B 119.9 . .
C49B C59B C58B 108.0 . .
C59B C60B C52B 119.7 . .
C59B C60B C55B 120.2 . .
C52B C60B C55B 108.0 . .
C64 N1 C61 107.03(14) . .
C64 N1 H1 126.5 . .
C61 N1 H1 126.5 . .
C72 N2 C75 108.04(14) . .
C72 N2 H2 126.0 . .
C75 N2 H2 126.0 . .
N1 C61 C76 125.31(16) . 4_666
N1 C61 C62 109.52(15) . .
C76 C61 C62 125.17(16) 4_666 .
C63 C62 C61 106.91(16) . .
C63 C62 H62 127.4(15) . .
C61 C62 H62 125.7(15) . .
C62 C63 C64 107.22(16) . .
C62 C63 H63 128.2(14) . .
C64 C63 H63 124.6(14) . .
N1 C64 C65 125.21(16) . .
N1 C64 C63 109.31(15) . .
C65 C64 C63 125.48(16) . .
C64 C65 C72 126.51(16) . .
C64 C65 C66 117.75(15) . .
C72 C65 C66 115.74(15) . .
C67 C66 C71 116.15(16) . .
C67 C66 C65 122.73(16) . .
C71 C66 C65 121.09(16) . .
F1 C67 C68 117.66(16) . .
F1 C67 C66 120.15(16) . .
C68 C67 C66 122.19(17) . .
F2 C68 C69 119.77(17) . .
F2 C68 C67 120.35(18) . .
C69 C68 C67 119.87(18) . .
F3 C69 C68 119.91(18) . .
F3 C69 C70 120.23(18) . .
C68 C69 C70 119.85(17) . .
F4 C70 C69 120.38(17) . .
F4 C70 C71 120.38(18) . .
C69 C70 C71 119.24(17) . .
F5 C71 C70 117.78(16) . .
F5 C71 C66 119.60(16) . .
C70 C71 C66 122.62(17) . .
N2 C72 C65 126.37(16) . .
N2 C72 C73 108.38(15) . .
C65 C72 C73 125.23(16) . .
C74 C73 C72 107.64(16) . .
C74 C73 H73 127.5(13) . .
C72 C73 H73 124.9(13) . .
C73 C74 C75 107.40(16) . .
C73 C74 H74 128.4(12) . .
C75 C74 H74 124.2(12) . .
N2 C75 C76 125.86(15) . .
N2 C75 C74 108.53(15) . .
C76 C75 C74 125.60(16) . .
C75 C76 C61 125.70(16) . 4_666
C75 C76 C77 116.84(15) . .
C61 C76 C77 117.46(15) 4_666 .
C82 C77 C78 116.14(16) . .
C82 C77 C76 121.86(16) . .
C78 C77 C76 121.98(16) . .
F6 C78 C79 117.50(16) . .
F6 C78 C77 119.96(15) . .
C79 C78 C77 122.53(17) . .
F7 C79 C80 120.10(16) . .
F7 C79 C78 120.30(17) . .
C80 C79 C78 119.60(17) . .
F8 C80 C79 120.43(18) . .
F8 C80 C81 120.03(17) . .
C79 C80 C81 119.54(17) . .
F9 C81 C80 119.44(16) . .
F9 C81 C82 120.64(17) . .
C80 C81 C82 119.92(17) . .
F10 C82 C81 117.66(16) . .
F10 C82 C77 120.10(16) . .
C81 C82 C77 122.24(17) . .
C84 C83 C88 120.5(3) . .
C84 C83 H83 119.8 . .
C88 C83 H83 119.8 . .
C83 C84 C85 120.3(3) . .
C83 C84 H84 119.8 . .
C85 C84 H84 119.8 . .
C86 C85 C84 120.2(3) . .
C86 C85 H85 119.9 . .
C84 C85 H85 119.9 . .
C85 C86 C87 119.7(3) . .
C85 C86 H86 120.1 . .
C87 C86 H86 120.1 . .
C86 C87 C88 119.7(3) . .
C86 C87 H87 120.1 . .
C88 C87 H87 120.1 . .
C83 C88 C87 119.5(3) . .
C83 C88 H88 120.2 . .
C87 C88 H88 120.2 . .
C94 C89 C90 118.2(4) . .
C94 C89 H89 120.9 . .
C90 C89 H89 120.9 . .
C91 C90 C89 119.8(3) . .
C91 C90 H90 120.1 . .
C89 C90 H90 120.1 . .
C92 C91 C90 120.9(3) . .
C92 C91 H91 119.6 . .
C90 C91 H91 119.6 . .
C91 C92 C93 119.8(4) . .
C91 C92 H92 120.1 . .
C93 C92 H92 120.1 . .
C92 C93 C94 121.1(3) . .
C92 C93 H93 119.4 . .
C94 C93 H93 119.4 . .
C89 C94 C93 120.1(3) . .
C89 C94 H94 119.9 . .
C93 C94 H94 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.3790 .
C1 C2 1.4001 .
C1 C9 1.5128 .
C2 C3 1.4522 .
C2 C12 1.4530 .
C3 C4 1.3932 .
C3 C14 1.4450 .
C4 C17 1.4455 .
C4 C5 1.4545 .
C5 C6 1.3853 .
C5 C19 1.4487 .
C6 C7 1.4514 .
C7 C21 1.3931 .
C7 C8 1.4463 .
C8 C24 1.3905 .
C8 C9 1.4538 .
C9 C10 1.3922 .
C10 C11 1.4505 .
C10 C26 1.4532 .
C11 C12 1.3883 .
C11 C28 1.4544 .
C12 C13 1.4505 .
C13 C30 1.3930 .
C13 C14 1.4511 .
C14 C15 1.3926 .
C15 C32 1.4494 .
C15 C16 1.4538 .
C16 C17 1.3894 .
C16 C34 1.4542 .
C17 C18 1.4544 .
C18 C36 1.3903 .
C18 C19 1.4502 .
C19 C20 1.3937 .
C20 C21 1.4446 .
C20 C38 1.4542 .
C21 C22 1.4523 .
C22 C23 1.3879 .
C22 C39 1.4529 .
C23 C40 1.4530 .
C23 C24 1.4540 .
C24 C25 1.4514 .
C25 C26 1.3943 .
C25 C41 1.4523 .
C26 C27 1.4495 .
C27 C43 1.3901 .
C27 C28 1.4556 .
C28 C29 1.3837 .
C29 C30 1.4502 .
C29 C45 1.4590 .
C30 C31 1.4543 .
C31 C32 1.3864 .
C31 C46 1.4529 .
C32 C33 1.4587 .
C33 C48 1.3902 .
C33 C34 1.4429 .
C34 C35 1.3931 .
C35 C50 1.4487 .
C35 C36 1.4507 .
C36 C37 1.4567 .
C37 C38 1.3824 .
C37 C51 1.4537 .
C38 C39 1.4522 .
C39 C53 1.3944 .
C40 C54 1.3875 .
C40 C41 1.4558 .
C41 C42 1.3889 .
C42 C56 1.4499 .
C42 C43 1.4555 .
C43 C44 1.4513 .
C44 C45 1.3932 .
C44 C57 1.4508 .
C45 C46 1.4485 .
C46 C47 1.3979 .
C47 C48 1.4496 .
C47 C58 1.4506 .
C48 C49 1.4517 .
C49 C50 1.3914 .
C49 C59 1.3961 .
C50 C51 1.4482 .
C51 C52 1.3935 .
C52 C53 1.4489 .
C52 C60 1.4506 .
C53 C54 1.4545 .
C54 C55 1.4505 .
C55 C56 1.3944 .
C55 C60 1.4525 .
C56 C57 1.4568 .
C57 C58 1.3862 .
C58 C59 1.5539 .
C59 C60 1.3568 .
C1B C2B 1.3881 .
C1B C9B 1.4492 .
C1B C6B 1.4531 .
C2B C3B 1.4522 .
C2B C12B 1.4530 .
C3B C4B 1.3468 .
C3B C14B 1.4450 .
C4B C17B 1.4155 .
C4B C5B 1.5382 .
C5B C6B 1.3852 .
C5B C19B 1.4486 .
C6B C7B 1.4516 .
C7B C21B 1.3931 .
C7B C8B 1.4463 .
C8B C24B 1.3905 .
C8B C9B 1.4537 .
C9B C10B 1.3923 .
C10B C11B 1.4506 .
C10B C26B 1.4531 .
C11B C12B 1.3882 .
C11B C28B 1.4544 .
C12B C13B 1.4506 .
C13B C30B 1.3930 .
C13B C14B 1.4510 .
C14B C15B 1.3926 .
C15B C32B 1.4494 .
C15B C16B 1.4540 .
C16B C17B 1.3894 .
C16B C34B 1.4540 .
C17B C18B 1.4543 .
C18B C36B 1.3905 .
C18B C19B 1.4501 .
C19B C20B 1.3939 .
C20B C21B 1.4447 .
C20B C38B 1.4541 .
C21B C22B 1.4524 .
C22B C23B 1.3880 .
C22B C39B 1.4527 .
C23B C40B 1.4530 .
C23B C24B 1.4540 .
C24B C25B 1.4513 .
C25B C26B 1.3946 .
C25B C41B 1.4521 .
C26B C27B 1.4495 .
C27B C43B 1.3900 .
C27B C28B 1.4556 .
C28B C29B 1.3837 .
C29B C30B 1.4503 .
C29B C45B 1.4590 .
C30B C31B 1.4543 .
C31B C32B 1.3862 .
C31B C46B 1.4530 .
C32B C33B 1.4587 .
C33B C48B 1.3901 .
C33B C34B 1.4427 .
C34B C35B 1.3931 .
C35B C50B 1.4486 .
C35B C36B 1.4507 .
C36B C37B 1.4567 .
C37B C38B 1.3825 .
C37B C51B 1.4535 .
C38B C39B 1.4520 .
C39B C53B 1.3946 .
C40B C54B 1.3877 .
C40B C41B 1.4558 .
C41B C42B 1.3891 .
C42B C56B 1.4499 .
C42B C43B 1.4555 .
C43B C44B 1.4515 .
C44B C45B 1.3931 .
C44B C57B 1.4508 .
C45B C46B 1.4485 .
C46B C47B 1.3977 .
C47B C48B 1.4498 .
C47B C58B 1.4507 .
C48B C49B 1.4518 .
C49B C50B 1.3914 .
C49B C59B 1.4489 .
C50B C51B 1.4482 .
C51B C52B 1.3935 .
C52B C53B 1.4490 .
C52B C60B 1.4508 .
C53B C54B 1.4540 .
C54B C55B 1.4505 .
C55B C56B 1.3942 .
C55B C60B 1.4525 .
C56B C57B 1.4568 .
C57B C58B 1.3862 .
C58B C59B 1.4554 .
C59B C60B 1.3909 .
N1 C64 1.366(2) .
N1 C61 1.369(2) .
N1 H1 0.8800 .
N2 C72 1.371(2) .
N2 C75 1.372(2) .
N2 H2 0.8800 .
F1 C67 1.344(2) .
F2 C68 1.341(2) .
F3 C69 1.338(2) .
F4 C70 1.339(2) .
F5 C71 1.341(2) .
F6 C78 1.341(2) .
F7 C79 1.344(2) .
F8 C80 1.336(2) .
F9 C81 1.345(2) .
F10 C82 1.343(2) .
C61 C76 1.404(2) 4_666
C61 C62 1.446(2) .
C62 C63 1.350(3) .
C62 H62 0.94(3) .
C63 C64 1.448(2) .
C63 H63 0.95(2) .
C64 C65 1.400(2) .
C65 C72 1.402(2) .
C65 C66 1.496(2) .
C66 C67 1.390(3) .
C66 C71 1.394(2) .
C67 C68 1.384(3) .
C68 C69 1.377(3) .
C69 C70 1.381(3) .
C70 C71 1.384(3) .
C72 C73 1.443(2) .
C73 C74 1.351(3) .
C73 H73 0.96(2) .
C74 C75 1.442(2) .
C74 H74 0.96(2) .
C75 C76 1.401(2) .
C76 C61 1.404(2) 4_666
C76 C77 1.501(2) .
C77 C82 1.391(3) .
C77 C78 1.393(3) .
C78 C79 1.384(3) .
C79 C80 1.380(3) .
C80 C81 1.381(3) .
C81 C82 1.384(3) .
C83 C84 1.367(4) .
C83 C88 1.372(4) .
C83 H83 0.9500 .
C84 C85 1.377(4) .
C84 H84 0.9500 .
C85 C86 1.375(4) .
C85 H85 0.9500 .
C86 C87 1.384(4) .
C86 H86 0.9500 .
C87 C88 1.398(4) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C94 1.373(4) .
C89 C90 1.420(6) .
C89 H89 0.9500 .
C90 C91 1.385(6) .
C90 H90 0.9500 .
C91 C92 1.346(5) .
C91 H91 0.9500 .
C92 C93 1.375(4) .
C92 H92 0.9500 .
C93 C94 1.383(4) .
C93 H93 0.9500 .
C94 H94 0.9500 .
