#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000962.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_7000962
loop_
_publ_author_name
'Tamm, Nadezhda B.'
'Ioffe, Ilya N.'
'Kemnitz, Erhard'
'Troyanov, Sergey I.'
_publ_section_title
;
 Synthesis and molecular structure of pentafluoroethyl derivatives of
 C70: C70(C2F5)8 and C70(C2F5)10
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2740
_journal_page_last               2745
_journal_paper_doi               10.1039/b817829a
_journal_year                    2009
_chemical_formula_sum            'C93 H8 F40'
_chemical_formula_weight         1884.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.0469(4)
_cell_angle_beta                 71.9177(5)
_cell_angle_gamma                70.6524(7)
_cell_formula_units_Z            2
_cell_length_a                   13.76090(10)
_cell_length_b                   14.7676(2)
_cell_length_c                   18.0931(2)
_cell_measurement_reflns_used    36000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      4
_cell_volume                     3195.24(6)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44450
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         36.80
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         11598
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+5.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                10593
_reflns_number_total             11598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817829a.txt
_cod_data_source_block           x9p1p4p2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7000962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
F71A F 0.54916(14) 0.20877(12) 1.42782(9) 0.0304(4) Uani 1 1 d . A 1
F71B F 0.67565(14) 0.28253(12) 1.36994(10) 0.0312(4) Uani 1 1 d . A 1
F72A F 0.71449(15) 0.10607(12) 1.34053(10) 0.0361(4) Uani 1 1 d . A 1
F72B F 0.57630(17) 0.15324(14) 1.29192(12) 0.0452(5) Uani 1 1 d . A 1
F72C F 0.70418(16) 0.22398(14) 1.23359(10) 0.0442(5) Uani 1 1 d . A 1
F73A F 0.76901(13) 0.39096(13) 1.24028(10) 0.0331(4) Uani 1 1 d . A 1
F73B F 0.75821(14) 0.46978(15) 1.32742(9) 0.0362(4) Uani 1 1 d . A 1
F74A F 0.78863(14) 0.56741(15) 1.12121(9) 0.0358(4) Uani 1 1 d . A 1
F74B F 0.91169(14) 0.48754(15) 1.18623(11) 0.0386(4) Uani 1 1 d . A 1
F74C F 0.80497(15) 0.62296(14) 1.21220(12) 0.0402(4) Uani 1 1 d . A 1
F75A F 0.26785(13) 0.35826(11) 1.60100(8) 0.0257(3) Uani 1 1 d . A 1
F75B F 0.42133(13) 0.27168(11) 1.54935(8) 0.0251(3) Uani 1 1 d . A 1
F76A F 0.33405(15) 0.15757(11) 1.51715(10) 0.0332(4) Uani 1 1 d . A 1
F76B F 0.17649(14) 0.24619(12) 1.55416(10) 0.0314(4) Uani 1 1 d . A 1
F76C F 0.27472(16) 0.16940(12) 1.63951(9) 0.0352(4) Uani 1 1 d . A 1
F77A F 0.27272(17) 0.37594(14) 1.03224(9) 0.0417(5) Uani 1 1 d . A 1
F77B F 0.39284(15) 0.27195(15) 1.09377(12) 0.0442(5) Uani 1 1 d . A 1
F78A F 0.23941(19) 0.19689(16) 1.09693(11) 0.0508(6) Uani 1 1 d . A 1
F78B F 0.2401(3) 0.20240(19) 1.21392(13) 0.0770(9) Uani 1 1 d . A 1
F78C F 0.12175(19) 0.3034(2) 1.15442(19) 0.0745(9) Uani 1 1 d . A 1
F79A F 0.2197(2) 0.55852(15) 0.96146(12) 0.0541(6) Uani 1 1 d . A 1
F79B F 0.25343(19) 0.7004(2) 0.92922(10) 0.0585(7) Uani 1 1 d . A 1
F80A F 0.07230(17) 0.70099(15) 0.89936(10) 0.0423(5) Uani 1 1 d . A 1
F80B F 0.0499(3) 0.7833(2) 0.9832(2) 0.1112(15) Uani 1 1 d . A 1
F80C F 0.0143(2) 0.6428(4) 1.02299(14) 0.1180(17) Uani 1 1 d . A 1
F81A F 0.02803(16) 0.90351(13) 1.49520(10) 0.0392(4) Uani 1 1 d . A 1
F81B F 0.15160(15) 0.82050(15) 1.56118(11) 0.0416(5) Uani 1 1 d . A 1
F82A F -0.02720(16) 0.79653(14) 1.65098(10) 0.0413(5) Uani 1 1 d . A 1
F82B F 0.0576(2) 0.66289(14) 1.61184(12) 0.0573(7) Uani 1 1 d . A 1
F82C F -0.07010(17) 0.76201(19) 1.56129(13) 0.0557(6) Uani 1 1 d . A 1
F83A F 0.2813(2) 0.92321(14) 1.46985(10) 0.0533(6) Uani 1 1 d . A 1
F83B F 0.19950(16) 1.02788(13) 1.37962(13) 0.0440(5) Uani 1 1 d . A 1
F84A F 0.36123(17) 1.07746(14) 1.39241(12) 0.0473(5) Uani 1 1 d . A 1
F84B F 0.3919(2) 1.04487(19) 1.28002(13) 0.0751(9) Uani 1 1 d . A 1
F84C F 0.4689(2) 0.9396(2) 1.3707(2) 0.0867(10) Uani 1 1 d . A 1
F85A F 0.12576(15) 1.07518(12) 1.24913(10) 0.0356(4) Uani 1 1 d . A 1
F85B F 0.10663(16) 1.06096(12) 1.13894(9) 0.0365(4) Uani 1 1 d . A 1
F86A F -0.07425(17) 1.13581(13) 1.23277(12) 0.0448(5) Uani 1 1 d . A 1
F86B F -0.04836(17) 1.01175(14) 1.33364(11) 0.0487(5) Uani 1 1 d . A 1
F86C F -0.06932(17) 0.99101(16) 1.22759(15) 0.0542(6) Uani 1 1 d . A 1
C1 C 0.5147(2) 0.35427(18) 1.32533(13) 0.0203(5) Uani 1 1 d . A 1
C2 C 0.4898(2) 0.42889(18) 1.37522(13) 0.0186(5) Uani 1 1 d . A 1
C3 C 0.5476(2) 0.49950(18) 1.34694(13) 0.0191(5) Uani 1 1 d . A 1
C4 C 0.6171(2) 0.52554(19) 1.26060(14) 0.0203(5) Uani 1 1 d . A 1
C5 C 0.5785(2) 0.49303(19) 1.20447(13) 0.0194(5) Uani 1 1 d . A 1
C6 C 0.5429(2) 0.40805(18) 1.23462(13) 0.0197(5) Uani 1 1 d . A 1
C7 C 0.4834(2) 0.38689(18) 1.19303(13) 0.0195(5) Uani 1 1 d . A 1
C8 C 0.4043(2) 0.33704(17) 1.25079(13) 0.0187(5) Uani 1 1 d . A 1
C9 C 0.4137(2) 0.32925(17) 1.32927(13) 0.0186(5) Uani 1 1 d . A 1
C10 C 0.3241(2) 0.33954(17) 1.39005(13) 0.0191(5) Uani 1 1 d . A 1
C11 C 0.3121(2) 0.38347(17) 1.45953(13) 0.0184(5) Uani 1 1 d . A 1
C12 C 0.3946(2) 0.44273(18) 1.43684(13) 0.0180(5) Uani 1 1 d . A 1
C13 C 0.3615(2) 0.52699(18) 1.46594(12) 0.0181(5) Uani 1 1 d . A 1
C14 C 0.4232(2) 0.59621(18) 1.43937(13) 0.0183(5) Uani 1 1 d . A 1
C15 C 0.5143(2) 0.58320(18) 1.37926(13) 0.0194(5) Uani 1 1 d . A 1
C16 C 0.5393(2) 0.66849(19) 1.31869(14) 0.0215(5) Uani 1 1 d . A 1
C17 C 0.5879(2) 0.63968(19) 1.24521(14) 0.0219(5) Uani 1 1 d . A 1
C18 C 0.5620(2) 0.70301(19) 1.17580(14) 0.0220(5) Uani 1 1 d . A 1
C19 C 0.5410(2) 0.66544(19) 1.11843(13) 0.0214(5) Uani 1 1 d . A 1
C20 C 0.5514(2) 0.56280(19) 1.13142(13) 0.0205(5) Uani 1 1 d . A 1
C21 C 0.4907(2) 0.54014(19) 1.09241(13) 0.0195(5) Uani 1 1 d . A 1
C22 C 0.4593(2) 0.45003(19) 1.12235(13) 0.0203(5) Uani 1 1 d . A 1
C23 C 0.3572(2) 0.46815(19) 1.10481(13) 0.0204(5) Uani 1 1 d . A 1
C24 C 0.2824(2) 0.40286(19) 1.15187(13) 0.0203(5) Uani 1 1 d . A 1
C25 C 0.3086(2) 0.34945(17) 1.23515(13) 0.0192(5) Uani 1 1 d . A 1
C26 C 0.2152(2) 0.36529(18) 1.29595(13) 0.0192(5) Uani 1 1 d . A 1
C27 C 0.2246(2) 0.36018(17) 1.37273(13) 0.0193(5) Uani 1 1 d . A 1
C28 C 0.1478(2) 0.42995(17) 1.41675(13) 0.0183(5) Uani 1 1 d . A 1
C29 C 0.1997(2) 0.45328(18) 1.46302(12) 0.0185(5) Uani 1 1 d . A 1
C30 C 0.1691(2) 0.54723(18) 1.47638(12) 0.0184(5) Uani 1 1 d . A 1
C31 C 0.2507(2) 0.58164(18) 1.48713(12) 0.0189(5) Uani 1 1 d . A 1
C32 C 0.2464(2) 0.67992(18) 1.47302(13) 0.0191(5) Uani 1 1 d . A 1
C33 C 0.3533(2) 0.69351(18) 1.44156(13) 0.0195(5) Uani 1 1 d . A 1
C34 C 0.3777(2) 0.77504(19) 1.38484(14) 0.0208(5) Uani 1 1 d . A 1
C35 C 0.4710(2) 0.76194(19) 1.32074(14) 0.0221(5) Uani 1 1 d . A 1
C36 C 0.4461(2) 0.83052(18) 1.24766(14) 0.0221(5) Uani 1 1 d . A 1
C37 C 0.4917(2) 0.79972(19) 1.17631(14) 0.0226(5) Uani 1 1 d . A 1
C38 C 0.4277(2) 0.82161(19) 1.12088(14) 0.0225(5) Uani 1 1 d . A 1
C39 C 0.4592(2) 0.73812(19) 1.08464(13) 0.0212(5) Uani 1 1 d . A 1
C40 C 0.3844(2) 0.71266(19) 1.06049(13) 0.0218(5) Uani 1 1 d . A 1
C41 C 0.4085(2) 0.61381(19) 1.05806(13) 0.0207(5) Uani 1 1 d . A 1
C42 C 0.3256(2) 0.56577(19) 1.06783(13) 0.0202(5) Uani 1 1 d . A 1
C43 C 0.2142(2) 0.62294(19) 1.06701(13) 0.0208(5) Uani 1 1 d . A 1
C44 C 0.1409(2) 0.56871(19) 1.13842(13) 0.0205(5) Uani 1 1 d . A 1
C45 C 0.1710(2) 0.47018(19) 1.17603(13) 0.0208(5) Uani 1 1 d . A 1
C46 C 0.1315(2) 0.43809(18) 1.26129(14) 0.0196(5) Uani 1 1 d . A 1
C47 C 0.0587(2) 0.50416(19) 1.30487(14) 0.0202(5) Uani 1 1 d . A 1
C48 C 0.0673(2) 0.49946(18) 1.38406(13) 0.0189(5) Uani 1 1 d . A 1
C49 C 0.03856(19) 0.59860(18) 1.39330(13) 0.0185(5) Uani 1 1 d . A 1
C50 C 0.0860(2) 0.62314(18) 1.44104(13) 0.0193(5) Uani 1 1 d . A 1
C51 C 0.0870(2) 0.72409(18) 1.42093(13) 0.0194(5) Uani 1 1 d . A 1
C52 C 0.1538(2) 0.76269(18) 1.45231(13) 0.0197(5) Uani 1 1 d . A 1
C53 C 0.1899(2) 0.84225(18) 1.37663(14) 0.0212(5) Uani 1 1 d . A 1
C54 C 0.2948(2) 0.86964(18) 1.35609(14) 0.0219(5) Uani 1 1 d . A 1
C55 C 0.3384(2) 0.88699(18) 1.26421(14) 0.0221(5) Uani 1 1 d . A 1
C56 C 0.2779(2) 0.90747(18) 1.21038(14) 0.0224(5) Uani 1 1 d . A 1
C57 C 0.3231(2) 0.87161(18) 1.13897(13) 0.0220(5) Uani 1 1 d . A 1
C58 C 0.2438(2) 0.84173(18) 1.12137(13) 0.0216(5) Uani 1 1 d . A 1
C59 C 0.2722(2) 0.76666(19) 1.07921(13) 0.0216(5) Uani 1 1 d . A 1
C60 C 0.1933(2) 0.72009(18) 1.09079(13) 0.0206(5) Uani 1 1 d . A 1
C61 C 0.1034(2) 0.72913(19) 1.15486(13) 0.0203(5) Uani 1 1 d . A 1
C62 C 0.0711(2) 0.63776(19) 1.18422(14) 0.0203(5) Uani 1 1 d . A 1
C63 C 0.0272(2) 0.60671(19) 1.26507(14) 0.0202(5) Uani 1 1 d . A 1
C64 C 0.0148(2) 0.66582(18) 1.31953(13) 0.0194(5) Uani 1 1 d . A 1
C65 C 0.0396(2) 0.75698(18) 1.29208(14) 0.0203(5) Uani 1 1 d . A 1
C66 C 0.0701(2) 0.78626(18) 1.34755(14) 0.0201(5) Uani 1 1 d . A 1
C67 C 0.1357(2) 0.85674(17) 1.32200(14) 0.0206(5) Uani 1 1 d . A 1
C68 C 0.1598(2) 0.91321(18) 1.23525(14) 0.0220(5) Uani 1 1 d . A 1
C69 C 0.1504(2) 0.85604(18) 1.18126(13) 0.0213(5) Uani 1 1 d . A 1
C70 C 0.0852(2) 0.79158(18) 1.20612(14) 0.0208(5) Uani 1 1 d . A 1
C71 C 0.5969(2) 0.25944(19) 1.35644(14) 0.0234(5) Uani 1 1 d . A 1
C72 C 0.6499(3) 0.1841(2) 1.30383(16) 0.0304(6) Uani 1 1 d . A 1
C73 C 0.7372(2) 0.4810(2) 1.25589(15) 0.0244(5) Uani 1 1 d . A 1
C74 C 0.8121(2) 0.5411(2) 1.19244(16) 0.0284(6) Uani 1 1 d . A 1
C75 C 0.3198(2) 0.30880(18) 1.54258(13) 0.0207(5) Uani 1 1 d . A 1
C76 C 0.2747(2) 0.21839(19) 1.56365(14) 0.0244(6) Uani 1 1 d . A 1
C77 C 0.2913(2) 0.3282(2) 1.10523(14) 0.0255(6) Uani 1 1 d . A 1
C78 C 0.2208(3) 0.2570(3) 1.14390(18) 0.0392(8) Uani 1 1 d . A 1
C79 C 0.1914(2) 0.6441(2) 0.98285(14) 0.0264(6) Uani 1 1 d . A 1
C80 C 0.0798(3) 0.6923(3) 0.97240(17) 0.0437(8) Uani 1 1 d . A 1
C81 C 0.0864(2) 0.8117(2) 1.52323(15) 0.0257(6) Uani 1 1 d . A 1
C82 C 0.0111(3) 0.7561(2) 1.58827(16) 0.0345(7) Uani 1 1 d . A 1
C83 C 0.2869(2) 0.95641(19) 1.39066(15) 0.0259(6) Uani 1 1 d . A 1
C84 C 0.3793(3) 1.0058(2) 1.3573(2) 0.0397(8) Uani 1 1 d . A 1
C85 C 0.0919(2) 1.02212(19) 1.21892(15) 0.0272(6) Uani 1 1 d . A 1
C86 C -0.0273(3) 1.0404(2) 1.25364(18) 0.0346(7) Uani 1 1 d . A 1
C87 C 0.7464(8) 0.9229(8) 1.1190(6) 0.056(3) Uani 0.426(7) 1 d P B 1
C88 C 0.7137(9) 0.9000(9) 1.0659(6) 0.053(3) Uani 0.426(7) 1 d PD B 1
H88 H 0.7503 0.8438 1.0445 0.064 Uiso 0.426(7) 1 calc PR B 1
C89 C 0.6309(7) 0.9593(5) 1.0472(3) 0.092(2) Uani 0.426(7) 1 d PD B 1
H89 H 0.6089 0.9520 1.0051 0.111 Uiso 0.426(7) 1 calc PR B 1
C90 C 0.5695(5) 1.0345(5) 1.0838(3) 0.0905(19) Uani 0.426(7) 1 d P B 1
H90 H 0.4970 1.0597 1.0817 0.109 Uiso 0.426(7) 1 calc PR B 1
C91 C 0.6082(6) 1.0733(5) 1.1220(3) 0.098(2) Uani 0.426(7) 1 d PD B 1
H91 H 0.5849 1.1397 1.1267 0.118 Uiso 0.426(7) 1 calc PR B 1
C92 C 0.6856(11) 1.0020(10) 1.1527(8) 0.078(4) Uani 0.426(7) 1 d PD B 1
H92 H 0.6996 1.0057 1.1998 0.094 Uiso 0.426(7) 1 calc PR B 1
C93 C 0.8475(10) 0.8613(10) 1.1437(9) 0.077(4) Uani 0.426(7) 1 d P B 1
H93A H 0.8705 0.7993 1.1269 0.116 Uiso 0.426(7) 1 calc PR B 1
H93B H 0.8361 0.8466 1.2021 0.116 Uiso 0.426(7) 1 calc PR B 1
H93C H 0.9021 0.8979 1.1181 0.116 Uiso 0.426(7) 1 calc PR B 1
C87A C 0.7964(8) 0.9918(6) 1.0662(5) 0.067(2) Uani 0.574(7) 1 d P B 2
C88A C 0.7509(11) 0.9352(7) 1.0428(5) 0.076(3) Uani 0.574(7) 1 d P B 2
H88A H 0.7964 0.8795 1.0233 0.092 Uiso 0.574(7) 1 calc PR B 2
C89A C 0.6309(7) 0.9593(5) 1.0472(3) 0.092(2) Uani 0.57 1 d P B 2
H89A H 0.6021 0.9250 1.0265 0.111 Uiso 0.574(7) 1 calc PR B 2
C90A C 0.5695(5) 1.0345(5) 1.0838(3) 0.0905(19) Uani 0.57 1 d P B 2
H90A H 0.4970 1.0597 1.0817 0.109 Uiso 0.574(7) 1 calc PR B 2
C91A C 0.6082(6) 1.0733(5) 1.1220(3) 0.098(2) Uani 0.57 1 d P B 2
H91A H 0.5610 1.1077 1.1608 0.118 Uiso 0.574(7) 1 calc PR B 2
C92A C 0.7263(9) 1.0636(6) 1.1050(5) 0.073(3) Uani 0.574(7) 1 d P B 2
H92A H 0.7514 1.1056 1.1206 0.088 Uiso 0.574(7) 1 calc PR B 2
C93A C 0.9127(11) 0.9799(9) 1.0458(7) 0.100(4) Uani 0.574(7) 1 d P B 2
H93D H 0.9477 0.9123 1.0711 0.150 Uiso 0.574(7) 1 calc PR B 2
H93E H 0.9279 1.0271 1.0654 0.150 Uiso 0.574(7) 1 calc PR B 2
H93F H 0.9390 0.9925 0.9874 0.150 Uiso 0.574(7) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 C1 C2 110.3(2) . . ?
C9 C1 C71 110.5(2) . . ?
C2 C1 C71 109.79(19) . . ?
C9 C1 C6 100.45(19) . . ?
C2 C1 C6 108.49(19) . . ?
C71 C1 C6 117.0(2) . . ?
C3 C2 C12 119.1(2) . . ?
C3 C2 C1 117.6(2) . . ?
C12 C2 C1 121.6(2) . . ?
C2 C3 C15 120.6(2) . . ?
C2 C3 C4 125.64(19) . . ?
C15 C3 C4 108.5(2) . . ?
C5 C4 C17 111.8(2) . . ?
C5 C4 C73 112.19(19) . . ?
C17 C4 C73 111.0(2) . . ?
C5 C4 C3 108.14(19) . . ?
C17 C4 C3 99.64(18) . . ?
C73 C4 C3 113.4(2) . . ?
C6 C5 C20 119.3(2) . . ?
C6 C5 C4 118.1(2) . . ?
C20 C5 C4 120.2(2) . . ?
C5 C6 C7 120.5(2) . . ?
C5 C6 C1 125.4(2) . . ?
C7 C6 C1 108.6(2) . . ?
C22 C7 C6 121.5(2) . . ?
C22 C7 C8 118.8(2) . . ?
C6 C7 C8 109.86(19) . . ?
C25 C8 C9 121.7(2) . . ?
C25 C8 C7 121.7(2) . . ?
C9 C8 C7 107.3(2) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 C1 124.4(2) . . ?
C8 C9 C1 111.0(2) . . ?
C9 C10 C27 119.0(2) . . ?
C9 C10 C11 123.5(2) . . ?
C27 C10 C11 110.0(2) . . ?
C10 C11 C12 109.72(18) . . ?
C10 C11 C29 100.73(19) . . ?
C12 C11 C29 110.77(19) . . ?
C10 C11 C75 116.54(19) . . ?
C12 C11 C75 108.4(2) . . ?
C29 C11 C75 110.50(19) . . ?
C13 C12 C2 119.4(2) . . ?
C13 C12 C11 115.5(2) . . ?
C2 C12 C11 123.52(19) . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 C31 124.0(2) . . ?
C14 C13 C31 107.2(2) . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 C33 121.2(2) . . ?
C13 C14 C33 108.7(2) . . ?
C14 C15 C3 120.5(2) . . ?
C14 C15 C16 118.9(2) . . ?
C3 C15 C16 110.9(2) . . ?
C35 C16 C17 121.4(2) . . ?
C35 C16 C15 119.6(2) . . ?
C17 C16 C15 107.7(2) . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 C4 123.2(2) . . ?
C16 C17 C4 110.4(2) . . ?
C17 C18 C37 120.5(2) . . ?
C17 C18 C19 120.1(2) . . ?
C37 C18 C19 108.1(2) . . ?
C39 C19 C20 121.3(2) . . ?
C39 C19 C18 107.9(2) . . ?
C20 C19 C18 121.2(2) . . ?
C21 C20 C19 115.1(2) . . ?
C21 C20 C5 118.6(2) . . ?
C19 C20 C5 120.4(2) . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 C41 122.0(2) . . ?
C22 C21 C41 107.2(2) . . ?
C7 C22 C21 118.9(2) . . ?
C7 C22 C23 121.2(2) . . ?
C21 C22 C23 108.3(2) . . ?
C42 C23 C22 108.4(2) . . ?
C42 C23 C24 124.2(2) . . ?
C22 C23 C24 122.3(2) . . ?
C23 C24 C45 108.3(2) . . ?
C23 C24 C77 110.39(18) . . ?
C45 C24 C77 116.5(2) . . ?
C23 C24 C25 108.6(2) . . ?
C45 C24 C25 100.90(18) . . ?
C77 C24 C25 111.6(2) . . ?
C8 C25 C26 119.3(2) . . ?
C8 C25 C24 123.2(2) . . ?
C26 C25 C24 109.4(2) . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 C46 121.1(2) . . ?
C25 C26 C46 109.8(2) . . ?
C26 C27 C10 121.7(2) . . ?
C26 C27 C28 118.8(2) . . ?
C10 C27 C28 109.2(2) . . ?
C48 C28 C29 121.3(2) . . ?
C48 C28 C27 120.3(2) . . ?
C29 C28 C27 108.6(2) . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 C11 124.9(2) . . ?
C28 C29 C11 109.26(19) . . ?
C29 C30 C50 119.6(2) . . ?
C29 C30 C31 116.7(2) . . ?
C50 C30 C31 116.3(2) . . ?
C32 C31 C30 123.5(2) . . ?
C32 C31 C13 108.6(2) . . ?
C30 C31 C13 118.7(2) . . ?
C31 C32 C33 109.3(2) . . ?
C31 C32 C52 123.7(2) . . ?
C33 C32 C52 120.4(2) . . ?
C34 C33 C14 120.1(2) . . ?
C34 C33 C32 123.8(2) . . ?
C14 C33 C32 106.2(2) . . ?
C33 C34 C35 119.1(2) . . ?
C33 C34 C54 124.0(2) . . ?
C35 C34 C54 109.9(2) . . ?
C16 C35 C36 119.9(2) . . ?
C16 C35 C34 121.1(2) . . ?
C36 C35 C34 108.2(2) . . ?
C37 C36 C55 121.3(2) . . ?
C37 C36 C35 118.0(2) . . ?
C55 C36 C35 109.3(2) . . ?
C36 C37 C38 118.9(2) . . ?
C36 C37 C18 121.1(2) . . ?
C38 C37 C18 107.6(2) . . ?
C57 C38 C37 119.4(2) . . ?
C57 C38 C39 120.1(2) . . ?
C37 C38 C39 108.5(2) . . ?
C19 C39 C40 122.0(2) . . ?
C19 C39 C38 107.9(2) . . ?
C40 C39 C38 121.1(2) . . ?
C41 C40 C39 115.7(2) . . ?
C41 C40 C59 118.1(2) . . ?
C39 C40 C59 118.7(2) . . ?
C40 C41 C21 121.4(2) . . ?
C40 C41 C42 121.8(2) . . ?
C21 C41 C42 107.4(2) . . ?
C23 C42 C41 108.6(2) . . ?
C23 C42 C43 125.3(2) . . ?
C41 C42 C43 122.1(2) . . ?
C42 C43 C60 108.9(2) . . ?
C42 C43 C44 108.4(2) . . ?
C60 C43 C44 101.30(18) . . ?
C42 C43 C79 110.9(2) . . ?
C60 C43 C79 111.1(2) . . ?
C44 C43 C79 115.7(2) . . ?
C45 C44 C62 119.8(2) . . ?
C45 C44 C43 123.4(2) . . ?
C62 C44 C43 108.6(2) . . ?
C44 C45 C46 119.1(2) . . ?
C44 C45 C24 123.3(2) . . ?
C46 C45 C24 108.9(2) . . ?
C47 C46 C26 118.9(2) . . ?
C47 C46 C45 121.1(2) . . ?
C26 C46 C45 109.0(2) . . ?
C46 C47 C63 119.4(2) . . ?
C46 C47 C48 120.5(2) . . ?
C63 C47 C48 107.3(2) . . ?
C28 C48 C49 119.1(2) . . ?
C28 C48 C47 120.3(2) . . ?
C49 C48 C47 108.6(2) . . ?
C50 C49 C48 120.8(2) . . ?
C50 C49 C64 121.5(2) . . ?
C48 C49 C64 107.96(19) . . ?
C51 C50 C49 115.4(2) . . ?
C51 C50 C30 119.4(2) . . ?
C49 C50 C30 118.5(2) . . ?
C66 C51 C50 120.8(2) . . ?
C66 C51 C52 109.3(2) . . ?
C50 C51 C52 123.9(2) . . ?
C32 C52 C51 108.58(19) . . ?
C32 C52 C53 110.6(2) . . ?
C51 C52 C53 101.11(18) . . ?
C32 C52 C81 113.3(2) . . ?
C51 C52 C81 112.1(2) . . ?
C53 C52 C81 110.41(19) . . ?
C67 C53 C54 123.5(2) . . ?
C67 C53 C52 108.8(2) . . ?
C54 C53 C52 124.2(2) . . ?
C53 C54 C34 107.60(19) . . ?
C53 C54 C55 107.91(19) . . ?
C34 C54 C55 100.0(2) . . ?
C53 C54 C83 113.4(2) . . ?
C34 C54 C83 112.5(2) . . ?
C55 C54 C83 114.43(19) . . ?
C56 C55 C36 119.0(2) . . ?
C56 C55 C54 124.1(2) . . ?
C36 C55 C54 109.5(2) . . ?
C55 C56 C57 119.7(2) . . ?
C55 C56 C68 123.2(2) . . ?
C57 C56 C68 108.8(2) . . ?
C38 C57 C56 121.5(2) . . ?
C38 C57 C58 119.8(2) . . ?
C56 C57 C58 109.1(2) . . ?
C69 C58 C59 122.2(2) . . ?
C69 C58 C57 108.8(2) . . ?
C59 C58 C57 121.8(2) . . ?
C60 C59 C58 115.7(2) . . ?
C60 C59 C40 119.9(2) . . ?
C58 C59 C40 118.0(2) . . ?
C59 C60 C61 120.6(2) . . ?
C59 C60 C43 123.7(2) . . ?
C61 C60 C43 109.8(2) . . ?
C60 C61 C70 121.9(2) . . ?
C60 C61 C62 109.2(2) . . ?
C70 C61 C62 121.7(2) . . ?
C63 C62 C44 121.5(2) . . ?
C63 C62 C61 119.4(2) . . ?
C44 C62 C61 109.5(2) . . ?
C62 C63 C47 118.9(2) . . ?
C62 C63 C64 119.8(2) . . ?
C47 C63 C64 108.5(2) . . ?
C65 C64 C49 120.6(2) . . ?
C65 C64 C63 121.9(2) . . ?
C49 C64 C63 107.6(2) . . ?
C64 C65 C66 116.1(2) . . ?
C64 C65 C70 118.8(2) . . ?
C66 C65 C70 117.7(2) . . ?
C51 C66 C65 122.9(2) . . ?
C51 C66 C67 107.9(2) . . ?
C65 C66 C67 122.7(2) . . ?
C53 C67 C66 111.6(2) . . ?
C53 C67 C68 125.9(2) . . ?
C66 C67 C68 120.1(2) . . ?
C67 C68 C56 107.6(2) . . ?
C67 C68 C69 109.78(19) . . ?
C56 C68 C69 101.65(19) . . ?
C67 C68 C85 113.6(2) . . ?
C56 C68 C85 111.6(2) . . ?
C69 C68 C85 111.9(2) . . ?
C70 C69 C58 120.5(2) . . ?
C70 C69 C68 124.1(2) . . ?
C58 C69 C68 109.9(2) . . ?
C69 C70 C61 116.1(2) . . ?
C69 C70 C65 119.8(2) . . ?
C61 C70 C65 118.2(2) . . ?
F71B C71 F71A 106.8(2) . . ?
F71B C71 C1 110.7(2) . . ?
F71A C71 C1 108.7(2) . . ?
F71B C71 C72 106.7(2) . . ?
F71A C71 C72 105.6(2) . . ?
C1 C71 C72 117.8(2) . . ?
F72C C72 F72A 108.9(2) . . ?
F72C C72 F72B 108.7(2) . . ?
F72A C72 F72B 108.2(2) . . ?
F72C C72 C71 111.1(2) . . ?
F72A C72 C71 109.9(2) . . ?
F72B C72 C71 110.0(2) . . ?
F73A C73 F73B 107.9(2) . . ?
F73A C73 C74 105.7(2) . . ?
F73B C73 C74 105.5(2) . . ?
F73A C73 C4 110.7(2) . . ?
F73B C73 C4 109.6(2) . . ?
C74 C73 C4 117.0(2) . . ?
F74B C74 F74A 108.7(2) . . ?
F74B C74 F74C 107.7(2) . . ?
F74A C74 F74C 108.4(2) . . ?
F74B C74 C73 110.3(2) . . ?
F74A C74 C73 110.4(2) . . ?
F74C C74 C73 111.3(2) . . ?
F75B C75 F75A 106.79(19) . . ?
F75B C75 C76 106.0(2) . . ?
F75A C75 C76 107.13(19) . . ?
F75B C75 C11 110.9(2) . . ?
F75A C75 C11 108.52(19) . . ?
C76 C75 C11 117.0(2) . . ?
F76B C76 F76A 108.8(2) . . ?
F76B C76 F76C 108.6(2) . . ?
F76A C76 F76C 108.4(2) . . ?
F76B C76 C75 111.1(2) . . ?
F76A C76 C75 110.2(2) . . ?
F76C C76 C75 109.6(2) . . ?
F77A C77 F77B 106.6(2) . . ?
F77A C77 C78 107.2(2) . . ?
F77B C77 C78 106.9(2) . . ?
F77A C77 C24 110.4(2) . . ?
F77B C77 C24 107.9(2) . . ?
C78 C77 C24 117.3(2) . . ?
F78C C78 F78B 108.4(3) . . ?
F78C C78 F78A 107.9(3) . . ?
F78B C78 F78A 108.3(3) . . ?
F78C C78 C77 111.8(3) . . ?
F78B C78 C77 110.6(3) . . ?
F78A C78 C77 109.8(2) . . ?
F79B C79 F79A 106.8(2) . . ?
F79B C79 C80 107.9(3) . . ?
F79A C79 C80 105.5(2) . . ?
F79B C79 C43 108.2(2) . . ?
F79A C79 C43 109.0(2) . . ?
C80 C79 C43 118.8(2) . . ?
F80C C80 F80A 108.2(3) . . ?
F80C C80 F80B 108.7(4) . . ?
F80A C80 F80B 107.0(3) . . ?
F80C C80 C79 111.8(3) . . ?
F80A C80 C79 111.6(3) . . ?
F80B C80 C79 109.3(3) . . ?
F81B C81 F81A 107.8(2) . . ?
F81B C81 C82 105.4(2) . . ?
F81A C81 C82 107.0(2) . . ?
F81B C81 C52 109.3(2) . . ?
F81A C81 C52 110.4(2) . . ?
C82 C81 C52 116.5(2) . . ?
F82B C82 F82C 108.0(3) . . ?
F82B C82 F82A 109.4(2) . . ?
F82C C82 F82A 107.4(3) . . ?
F82B C82 C81 111.4(3) . . ?
F82C C82 C81 110.4(2) . . ?
F82A C82 C81 110.1(2) . . ?
F83B C83 F83A 107.9(2) . . ?
F83B C83 C84 106.8(2) . . ?
F83A C83 C84 104.9(2) . . ?
F83B C83 C54 110.1(2) . . ?
F83A C83 C54 109.4(2) . . ?
C84 C83 C54 117.2(2) . . ?
F84B C84 F84A 107.7(3) . . ?
F84B C84 F84C 108.3(3) . . ?
F84A C84 F84C 108.8(3) . . ?
F84B C84 C83 111.6(3) . . ?
F84A C84 C83 110.0(2) . . ?
F84C C84 C83 110.3(3) . . ?
F85A C85 F85B 107.5(2) . . ?
F85A C85 C86 106.2(2) . . ?
F85B C85 C86 107.3(2) . . ?
F85A C85 C68 108.9(2) . . ?
F85B C85 C68 109.0(2) . . ?
C86 C85 C68 117.4(2) . . ?
F86A C86 F86C 108.4(3) . . ?
F86A C86 F86B 107.9(2) . . ?
F86C C86 F86B 108.2(3) . . ?
F86A C86 C85 110.2(2) . . ?
F86C C86 C85 111.3(2) . . ?
F86B C86 C85 110.7(3) . . ?
C88 C87 C92 120.5(11) . . ?
C88 C87 C93 120.0(10) . . ?
C92 C87 C93 119.5(10) . . ?
C89 C88 C87 114.0(10) . . ?
C88 C89 C90 124.3(8) . . ?
C91 C90 C89 122.3(7) . . ?
C92 C91 C90 108.0(8) . . ?
C91 C92 C87 123.1(10) . . ?
C92A C87A C88A 116.4(10) . . ?
C92A C87A C93A 121.5(9) . . ?
C88A C87A C93A 122.0(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F71A C71 1.353(3) . ?
F71B C71 1.347(3) . ?
F72A C72 1.323(3) . ?
F72B C72 1.336(4) . ?
F72C C72 1.318(3) . ?
F73A C73 1.350(3) . ?
F73B C73 1.359(3) . ?
F74A C74 1.329(3) . ?
F74B C74 1.326(4) . ?
F74C C74 1.334(3) . ?
F75A C75 1.360(3) . ?
F75B C75 1.350(3) . ?
F76A C76 1.326(3) . ?
F76B C76 1.325(4) . ?
F76C C76 1.328(3) . ?
F77A C77 1.339(3) . ?
F77B C77 1.359(3) . ?
F78A C78 1.334(3) . ?
F78B C78 1.315(4) . ?
F78C C78 1.292(4) . ?
F79A C79 1.340(3) . ?
F79B C79 1.340(3) . ?
F80A C80 1.318(3) . ?
F80B C80 1.330(5) . ?
F80C C80 1.293(5) . ?
F81A C81 1.351(3) . ?
F81B C81 1.346(3) . ?
F82A C82 1.335(3) . ?
F82B C82 1.300(4) . ?
F82C C82 1.319(4) . ?
F83A C83 1.342(3) . ?
F83B C83 1.331(4) . ?
F84A C84 1.323(3) . ?
F84B C84 1.307(4) . ?
F84C C84 1.329(5) . ?
F85A C85 1.345(3) . ?
F85B C85 1.349(3) . ?
F86A C86 1.322(3) . ?
F86B C86 1.335(4) . ?
F86C C86 1.326(4) . ?
C1 C9 1.527(4) . ?
C1 C2 1.533(3) . ?
C1 C71 1.546(4) . ?
C1 C6 1.561(3) . ?
C2 C3 1.391(3) . ?
C2 C12 1.436(3) . ?
C3 C15 1.417(3) . ?
C3 C4 1.559(3) . ?
C4 C5 1.538(3) . ?
C4 C17 1.548(4) . ?
C4 C73 1.549(4) . ?
C5 C6 1.381(3) . ?
C5 C20 1.454(3) . ?
C6 C7 1.429(3) . ?
C7 C22 1.378(4) . ?
C7 C8 1.464(3) . ?
C8 C25 1.373(4) . ?
C8 C9 1.430(3) . ?
C9 C10 1.377(3) . ?
C10 C27 1.412(4) . ?
C10 C11 1.536(3) . ?
C11 C12 1.536(3) . ?
C11 C29 1.545(4) . ?
C11 C75 1.559(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.414(3) . ?
C13 C31 1.465(4) . ?
C14 C15 1.386(3) . ?
C14 C33 1.445(3) . ?
C15 C16 1.436(3) . ?
C16 C35 1.393(4) . ?
C16 C17 1.422(3) . ?
C17 C18 1.369(4) . ?
C18 C37 1.437(4) . ?
C18 C19 1.462(3) . ?
C19 C39 1.411(4) . ?
C19 C20 1.421(3) . ?
C20 C21 1.418(3) . ?
C21 C22 1.421(3) . ?
C21 C41 1.425(4) . ?
C22 C23 1.456(4) . ?
C23 C42 1.361(4) . ?
C23 C24 1.514(3) . ?
C24 C45 1.544(4) . ?
C24 C77 1.548(3) . ?
C24 C25 1.549(3) . ?
C25 C26 1.417(3) . ?
C26 C27 1.410(3) . ?
C26 C46 1.438(4) . ?
C27 C28 1.450(3) . ?
C28 C48 1.375(4) . ?
C28 C29 1.432(3) . ?
C29 C30 1.389(3) . ?
C30 C50 1.454(4) . ?
C30 C31 1.461(3) . ?
C31 C32 1.374(3) . ?
C32 C33 1.459(3) . ?
C32 C52 1.492(4) . ?
C33 C34 1.366(3) . ?
C34 C35 1.445(3) . ?
C34 C54 1.538(4) . ?
C35 C36 1.440(4) . ?
C36 C37 1.399(3) . ?
C36 C55 1.431(4) . ?
C37 C38 1.426(4) . ?
C38 C57 1.373(4) . ?
C38 C39 1.460(3) . ?
C39 C40 1.426(4) . ?
C40 C41 1.398(3) . ?
C40 C59 1.474(4) . ?
C41 C42 1.471(3) . ?
C42 C43 1.488(4) . ?
C43 C60 1.542(3) . ?
C43 C44 1.543(3) . ?
C43 C79 1.561(3) . ?
C44 C45 1.373(4) . ?
C44 C62 1.433(3) . ?
C45 C46 1.441(3) . ?
C46 C47 1.392(3) . ?
C47 C63 1.432(4) . ?
C47 C48 1.451(3) . ?
C48 C49 1.436(3) . ?
C49 C50 1.419(3) . ?
C49 C64 1.439(3) . ?
C50 C51 1.419(3) . ?
C51 C66 1.385(3) . ?
C51 C52 1.540(3) . ?
C52 C53 1.556(3) . ?
C52 C81 1.565(3) . ?
C53 C67 1.339(4) . ?
C53 C54 1.529(4) . ?
C54 C55 1.548(3) . ?
C54 C83 1.559(3) . ?
C55 C56 1.371(4) . ?
C56 C57 1.437(3) . ?
C56 C68 1.527(4) . ?
C57 C58 1.454(4) . ?
C58 C69 1.406(4) . ?
C58 C59 1.429(3) . ?
C59 C60 1.398(4) . ?
C60 C61 1.411(3) . ?
C61 C70 1.425(3) . ?
C61 C62 1.444(3) . ?
C62 C63 1.384(3) . ?
C63 C64 1.455(3) . ?
C64 C65 1.393(3) . ?
C65 C66 1.426(3) . ?
C65 C70 1.471(3) . ?
C66 C67 1.472(3) . ?
C67 C68 1.509(3) . ?
C68 C69 1.540(3) . ?
C68 C85 1.554(4) . ?
C69 C70 1.397(4) . ?
C71 C72 1.548(3) . ?
C73 C74 1.542(4) . ?
C75 C76 1.544(3) . ?
C77 C78 1.520(4) . ?
C79 C80 1.506(5) . ?
C81 C82 1.521(4) . ?
C83 C84 1.538(4) . ?
C85 C86 1.528(4) . ?
C87 C88 1.350(14) . ?
C87 C92 1.391(14) . ?
C87 C93 1.499(17) . ?
C88 C89 1.251(12) . ?
C89 C90 1.376(9) . ?
C90 C91 1.332(9) . ?
C91 C92 1.340(12) . ?
C87A C92A 1.390(12) . ?
C87A C88A 1.420(15) . ?
C87A C93A 1.489(16) . ?
