#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000967.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_7000967
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            'C86 F40'
_chemical_formula_weight         1792.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9862(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.80480(10)
_cell_length_b                   12.24110(10)
_cell_length_c                   25.8852(2)
_cell_measurement_reflns_used    30000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      5
_cell_volume                     5849.35(7)
_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 0.870
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL 14.2, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.95373
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57417
_diffrn_reflns_theta_full        35.60
_diffrn_reflns_theta_max         36.85
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         9113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+6.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                6342
_reflns_number_total             9113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817829a.txt
_cod_data_source_block           x9p1p11b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F71A F 0.3763(5) 0.2160(6) 0.91341(17) 0.043(2) Uani 0.72(2) 1 d P . .
F71B F 0.4614(4) 0.1974(5) 0.8693(3) 0.042(2) Uani 0.72(2) 1 d P . .
F71C F 0.4737(9) 0.252(3) 0.8459(12) 0.081(10) Uani 0.28(2) 1 d P . .
F71D F 0.4174(17) 0.1854(14) 0.9013(9) 0.067(10) Uani 0.28(2) 1 d P . .
F72A F 0.4662(2) 0.3824(3) 0.92502(12) 0.0530(9) Uani 1 1 d . . .
F72B F 0.3606(3) 0.4296(4) 0.8823(3) 0.043(2) Uani 0.72(2) 1 d P . .
F72C F 0.4500(4) 0.4126(6) 0.84273(17) 0.039(2) Uani 0.72(2) 1 d P . .
F72D F 0.4041(19) 0.4476(14) 0.8497(6) 0.073(11) Uani 0.28(2) 1 d P . .
F72E F 0.3531(13) 0.379(4) 0.9096(10) 0.108(12) Uani 0.28(2) 1 d P . .
F73A F 0.51596(18) 0.2566(2) 0.78501(16) 0.0615(11) Uani 1 1 d . . .
F73B F 0.53330(18) 0.1932(3) 0.71115(14) 0.0551(9) Uani 1 1 d . . .
F74A F 0.54736(16) -0.0131(2) 0.75345(12) 0.0392(7) Uani 1 1 d . . .
F74B F 0.62223(17) 0.1074(2) 0.79145(13) 0.0440(8) Uani 1 1 d . . .
F74C F 0.53523(18) 0.0518(3) 0.82752(12) 0.0488(8) Uani 1 1 d . . .
F75A F 0.2920(2) 0.0920(3) 0.93385(11) 0.0559(9) Uani 1 1 d . . .
F75B F 0.2704(2) -0.0764(3) 0.91172(12) 0.0616(11) Uani 1 1 d . . .
F76A F 0.1257(2) -0.0398(3) 0.91284(14) 0.0670(11) Uani 1 1 d . . .
F76B F 0.1512(2) 0.1286(3) 0.93275(12) 0.0527(9) Uani 1 1 d . . .
F76C F 0.1992(3) 0.0007(3) 0.98416(13) 0.0718(12) Uani 1 1 d . . .
F77A F 0.47455(18) 0.3349(2) 0.63980(12) 0.0469(8) Uani 1 1 d . . .
F77B F 0.3841(2) 0.3974(2) 0.58184(14) 0.0552(9) Uani 1 1 d . . .
F78A F 0.4949(3) 0.3282(3) 0.54079(16) 0.0770(13) Uani 1 1 d . . .
F78B F 0.4041(3) 0.2216(4) 0.51838(15) 0.0885(15) Uani 1 1 d . . .
F78C F 0.4947(3) 0.1701(3) 0.57625(17) 0.0761(13) Uani 1 1 d . . .
F79A F 0.1834(2) -0.2171(3) 0.86361(12) 0.0562(10) Uani 1 1 d . . .
F79B F 0.15833(18) -0.3180(2) 0.79459(13) 0.0469(8) Uani 1 1 d . . .
F80A F 0.30060(19) -0.3629(2) 0.80084(12) 0.0494(9) Uani 1 1 d . . .
F80B F 0.3298(2) -0.2573(3) 0.86737(14) 0.0615(10) Uani 1 1 d . . .
F80C F 0.2629(2) -0.3961(3) 0.87200(14) 0.0635(11) Uani 1 1 d . . .
F81A F 0.23689(19) -0.2375(3) 0.49981(13) 0.0640(12) Uani 1 1 d . . .
F81B F 0.3410(2) -0.1609(3) 0.51199(14) 0.0651(11) Uani 1 1 d . . .
F82A F 0.3508(2) -0.3728(2) 0.51813(12) 0.0515(9) Uani 1 1 d . . .
F82B F 0.3875(2) -0.3001(3) 0.59390(13) 0.0657(12) Uani 1 1 d . . .
F82C F 0.2854(3) -0.3814(3) 0.57739(16) 0.0736(13) Uani 1 1 d . . .
F83A F 0.28323(19) 0.0162(3) 0.46676(11) 0.0479(8) Uani 1 1 d . . .
F83B F 0.2336(2) 0.1766(2) 0.46415(12) 0.0585(10) Uani 1 1 d . . .
F84A F 0.1465(2) -0.0725(3) 0.44312(13) 0.0745(13) Uani 1 1 d . . .
F84B F 0.1695(2) 0.0441(3) 0.38838(11) 0.0632(11) Uani 1 1 d . . .
F84C F 0.1016(3) 0.0888(5) 0.44106(15) 0.1033(19) Uani 1 1 d . . .
F85A F 0.1118(2) -0.2742(3) 0.52969(17) 0.0751(13) Uani 1 1 d . . .
F85B F 0.01696(18) -0.1724(2) 0.52836(12) 0.0484(8) Uani 1 1 d . . .
F86A F -0.0154(3) -0.2828(3) 0.61027(15) 0.0752(13) Uani 1 1 d . . .
F86B F -0.0006(2) -0.3870(3) 0.54610(16) 0.0674(11) Uani 1 1 d . . .
F86C F 0.0791(3) -0.3774(3) 0.6178(2) 0.118(2) Uani 1 1 d . . .
C1 C 0.3429(3) 0.2207(3) 0.81965(17) 0.0273(11) Uani 1 1 d . . .
C2 C 0.3454(3) 0.0982(3) 0.80753(16) 0.0241(10) Uani 1 1 d . . .
C3 C 0.3892(3) 0.0672(3) 0.77276(16) 0.0225(10) Uani 1 1 d . . .
C4 C 0.4234(2) 0.1437(3) 0.73560(17) 0.0214(10) Uani 1 1 d . . .
C5 C 0.3773(3) 0.2488(3) 0.72675(17) 0.0229(10) Uani 1 1 d . . .
C6 C 0.3481(3) 0.2867(3) 0.76885(17) 0.0258(11) Uani 1 1 d . . .
C7 C 0.2923(3) 0.3657(3) 0.76065(17) 0.0249(10) Uani 1 1 d . . .
C8 C 0.2432(3) 0.3488(3) 0.79593(17) 0.0283(11) Uani 1 1 d . . .
C9 C 0.2670(3) 0.2537(3) 0.82745(16) 0.0276(11) Uani 1 1 d . . .
C10 C 0.2167(3) 0.1830(4) 0.83953(17) 0.0284(11) Uani 1 1 d . . .
C11 C 0.2300(3) 0.0591(3) 0.84675(17) 0.0290(11) Uani 1 1 d . . .
C12 C 0.2927(3) 0.0226(3) 0.82039(16) 0.0255(10) Uani 1 1 d . . .
C13 C 0.2867(3) -0.0807(3) 0.79718(16) 0.0228(10) Uani 1 1 d . . .
C14 C 0.3317(2) -0.1110(3) 0.76199(15) 0.0188(9) Uani 1 1 d . . .
C15 C 0.3820(2) -0.0378(3) 0.74977(15) 0.0201(9) Uani 1 1 d . . .
C16 C 0.3963(2) -0.0347(3) 0.69711(16) 0.0196(9) Uani 1 1 d . . .
C17 C 0.4125(2) 0.0753(3) 0.68570(16) 0.0208(9) Uani 1 1 d . . .
C18 C 0.3878(3) 0.1146(3) 0.63608(17) 0.0228(10) Uani 1 1 d . . .
C19 C 0.3640(3) 0.2329(3) 0.62522(17) 0.0274(11) Uani 1 1 d . . .
C20 C 0.3502(3) 0.2884(3) 0.67534(17) 0.0236(10) Uani 1 1 d . . .
C21 C 0.2944(3) 0.3657(3) 0.66762(17) 0.0256(10) Uani 1 1 d . . .
C22 C 0.2667(3) 0.4074(3) 0.71044(18) 0.0281(11) Uani 1 1 d . . .
C23 C 0.1910(3) 0.4349(3) 0.69404(18) 0.0295(12) Uani 1 1 d . . .
C24 C 0.1431(3) 0.4176(3) 0.72803(18) 0.0306(12) Uani 1 1 d . . .
C25 C 0.1702(3) 0.3740(3) 0.78008(17) 0.0293(12) Uani 1 1 d . . .
C26 C 0.1176(3) 0.2999(4) 0.79264(18) 0.0289(11) Uani 1 1 d . . .
C27 C 0.1419(3) 0.2046(4) 0.82030(17) 0.0281(11) Uani 1 1 d . . .
C28 C 0.1060(3) 0.1023(4) 0.80466(19) 0.0332(12) Uani 1 1 d . . .
C29 C 0.1573(3) 0.0147(3) 0.81383(17) 0.0266(10) Uani 1 1 d . . .
C30 C 0.1513(3) -0.0745(3) 0.78062(17) 0.0264(10) Uani 1 1 d . . .
C31 C 0.2161(3) -0.1507(3) 0.78421(17) 0.0260(10) Uani 1 1 d . . .
C32 C 0.2234(3) -0.1969(3) 0.73024(17) 0.0232(11) Uani 1 1 d . . .
C33 C 0.2933(3) -0.1831(3) 0.72158(16) 0.0199(10) Uani 1 1 d . . .
C34 C 0.3078(2) -0.1794(3) 0.67065(16) 0.0196(9) Uani 1 1 d . . .
C35 C 0.3597(2) -0.1037(3) 0.65823(16) 0.0203(9) Uani 1 1 d . . .
C36 C 0.3366(3) -0.0645(3) 0.60622(16) 0.0226(10) Uani 1 1 d . . .
C37 C 0.3461(3) 0.0453(3) 0.59719(16) 0.0242(10) Uani 1 1 d . . .
C38 C 0.2899(3) 0.1117(3) 0.56662(16) 0.0258(10) Uani 1 1 d . . .
C39 C 0.2931(3) 0.2162(3) 0.58519(17) 0.0277(11) Uani 1 1 d . . .
C40 C 0.2297(3) 0.2843(3) 0.58342(17) 0.0263(10) Uani 1 1 d . . .
C41 C 0.2342(3) 0.3655(3) 0.62105(17) 0.0287(11) Uani 1 1 d . . .
C42 C 0.1709(3) 0.4059(3) 0.63891(18) 0.0292(11) Uani 1 1 d . . .
C43 C 0.1031(3) 0.3596(3) 0.62059(18) 0.0296(11) Uani 1 1 d . . .
C44 C 0.0540(3) 0.3413(3) 0.65552(19) 0.0300(11) Uani 1 1 d . . .
C45 C 0.0734(3) 0.3697(4) 0.70850(19) 0.0307(11) Uani 1 1 d . . .
C46 C 0.0576(3) 0.2953(4) 0.74859(19) 0.0325(12) Uani 1 1 d . . .
C47 C 0.0235(3) 0.1967(4) 0.7341(2) 0.0320(11) Uani 1 1 d . . .
C48 C 0.0475(3) 0.0988(4) 0.76267(19) 0.0299(11) Uani 1 1 d . . .
C49 C 0.0428(3) 0.0094(3) 0.7264(2) 0.0301(11) Uani 1 1 d . . .
C50 C 0.0932(3) -0.0767(3) 0.73474(18) 0.0280(11) Uani 1 1 d . . .
C51 C 0.1016(3) -0.1351(3) 0.68887(18) 0.0264(10) Uani 1 1 d . . .
C52 C 0.1671(3) -0.1974(3) 0.68762(17) 0.0244(10) Uani 1 1 d . . .
C53 C 0.1809(3) -0.1984(3) 0.63536(17) 0.0233(11) Uani 1 1 d . . .
C54 C 0.2495(3) -0.1909(3) 0.62627(16) 0.0222(11) Uani 1 1 d . . .
C55 C 0.2710(3) -0.1323(3) 0.57818(16) 0.0257(10) Uani 1 1 d . . .
C56 C 0.2099(3) -0.0540(3) 0.55583(16) 0.0235(11) Uani 1 1 d . . .
C57 C 0.2223(3) 0.0620(3) 0.53540(16) 0.0267(11) Uani 1 1 d . . .
C58 C 0.1572(3) 0.1229(4) 0.54734(16) 0.0288(11) Uani 1 1 d . . .
C59 C 0.1588(3) 0.2343(3) 0.56417(16) 0.0267(11) Uani 1 1 d . . .
C60 C 0.0987(3) 0.2700(4) 0.58382(18) 0.0299(12) Uani 1 1 d . . .
C61 C 0.0463(3) 0.1944(4) 0.59625(18) 0.0284(11) Uani 1 1 d . . .
C62 C 0.0180(3) 0.2376(4) 0.6406(2) 0.0324(12) Uani 1 1 d . . .
C63 C 0.0033(3) 0.1670(4) 0.67910(19) 0.0307(11) Uani 1 1 d . . .
C64 C 0.0151(3) 0.0507(4) 0.67462(19) 0.0282(11) Uani 1 1 d . . .
C65 C 0.0377(3) 0.0066(4) 0.63052(19) 0.0292(11) Uani 1 1 d . . .
C66 C 0.0742(3) -0.0965(3) 0.63812(18) 0.0267(10) Uani 1 1 d . . .
C67 C 0.1156(3) -0.1475(3) 0.59831(18) 0.0278(11) Uani 1 1 d . . .
C68 C 0.1445(3) -0.0585(3) 0.56786(16) 0.0247(11) Uani 1 1 d . . .
C69 C 0.1086(3) 0.0494(3) 0.56254(17) 0.0272(11) Uani 1 1 d . . .
C70 C 0.0542(3) 0.0807(4) 0.59021(18) 0.0280(11) Uani 1 1 d . . .
C71 C 0.4014(3) 0.2515(4) 0.86839(19) 0.0356(13) Uani 1 1 d . . .
C72 C 0.4171(3) 0.3716(4) 0.88098(19) 0.0411(14) Uani 1 1 d . . .
C73 C 0.5056(3) 0.1685(3) 0.75361(19) 0.0314(12) Uani 1 1 d . . .
C74 C 0.5535(3) 0.0764(4) 0.78143(19) 0.0300(11) Uani 1 1 d . . .
C75 C 0.2427(3) 0.0261(4) 0.90580(19) 0.0383(13) Uani 1 1 d . . .
C76 C 0.1791(4) 0.0279(5) 0.9343(2) 0.0464(15) Uani 1 1 d . . .
C77 C 0.4187(3) 0.3043(4) 0.6014(2) 0.0380(13) Uani 1 1 d . . .
C78 C 0.4535(4) 0.2564(5) 0.5584(2) 0.0553(17) Uani 1 1 d . . .
C79 C 0.2089(3) -0.2486(4) 0.82122(19) 0.0373(13) Uani 1 1 d . . .
C80 C 0.2769(3) -0.3173(4) 0.8406(2) 0.0400(13) Uani 1 1 d . . .
C81 C 0.2936(3) -0.2118(4) 0.53663(17) 0.0323(12) Uani 1 1 d . . .
C82 C 0.3304(3) -0.3185(4) 0.5569(2) 0.0414(14) Uani 1 1 d . . .
C83 C 0.2248(3) 0.0701(4) 0.47591(18) 0.0347(12) Uani 1 1 d . . .
C84 C 0.1599(3) 0.0306(5) 0.43667(19) 0.0473(15) Uani 1 1 d . . .
C85 C 0.0689(3) -0.2281(4) 0.5604(2) 0.0366(13) Uani 1 1 d . . .
C86 C 0.0335(4) -0.3215(4) 0.5849(3) 0.0550(18) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F71D F71A C71 55.5(10) . . ?
F71C F71B F71D 138.6(15) . . ?
F71C F71B C71 87.1(12) . . ?
F71D F71B C71 53.8(8) . . ?
F71B F71C C71 55.6(13) . . ?
F71A F71D C71 81.9(16) . . ?
F71A F71D F71B 145.2(15) . . ?
C71 F71D F71B 63.9(14) . . ?
F72E F72B C72 84.4(14) . . ?
F72E F72B F72D 140.9(18) . . ?
C72 F72B F72D 56.6(11) . . ?
F72D F72C C72 60.2(9) . . ?
F72C F72D C72 74.2(16) . . ?
F72C F72D F72B 135.2(16) . . ?
C72 F72D F72B 61.0(9) . . ?
F72B F72E C72 56.6(16) . . ?
C9 C1 C2 110.5(4) . . ?
C9 C1 C71 111.3(4) . . ?
C2 C1 C71 111.0(4) . . ?
C9 C1 C6 100.6(4) . . ?
C2 C1 C6 108.9(3) . . ?
C71 C1 C6 114.2(4) . . ?
C3 C2 C12 119.7(4) . . ?
C3 C2 C1 116.5(4) . . ?
C12 C2 C1 122.1(4) . . ?
C2 C3 C15 120.1(4) . . ?
C2 C3 C4 126.9(4) . . ?
C15 C3 C4 107.7(4) . . ?
C17 C4 C5 110.6(3) . . ?
C17 C4 C73 109.1(4) . . ?
C5 C4 C73 112.3(3) . . ?
C17 C4 C3 100.8(3) . . ?
C5 C4 C3 107.8(4) . . ?
C73 C4 C3 115.7(3) . . ?
C6 C5 C20 119.8(4) . . ?
C6 C5 C4 117.2(4) . . ?
C20 C5 C4 121.1(4) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 C1 125.8(4) . . ?
C7 C6 C1 108.5(4) . . ?
C22 C7 C6 120.4(4) . . ?
C22 C7 C8 119.7(4) . . ?
C6 C7 C8 110.8(4) . . ?
C25 C8 C7 120.0(4) . . ?
C25 C8 C9 121.9(4) . . ?
C7 C8 C9 107.9(4) . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 C1 124.6(4) . . ?
C8 C9 C1 109.6(4) . . ?
C9 C10 C27 119.0(4) . . ?
C9 C10 C11 123.3(4) . . ?
C27 C10 C11 110.6(4) . . ?
C12 C11 C10 110.6(4) . . ?
C12 C11 C75 111.9(4) . . ?
C10 C11 C75 111.5(4) . . ?
C12 C11 C29 108.8(4) . . ?
C10 C11 C29 99.8(4) . . ?
C75 C11 C29 113.6(4) . . ?
C13 C12 C2 119.1(4) . . ?
C13 C12 C11 116.6(4) . . ?
C2 C12 C11 122.4(4) . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 C31 125.9(4) . . ?
C14 C13 C31 107.9(3) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 C33 119.8(4) . . ?
C13 C14 C33 110.4(4) . . ?
C14 C15 C3 120.6(4) . . ?
C14 C15 C16 119.6(4) . . ?
C3 C15 C16 110.8(4) . . ?
C35 C16 C17 121.3(4) . . ?
C35 C16 C15 120.8(4) . . ?
C17 C16 C15 107.9(3) . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 C4 124.8(4) . . ?
C16 C17 C4 110.1(4) . . ?
C17 C18 C37 119.7(4) . . ?
C17 C18 C19 122.8(4) . . ?
C37 C18 C19 109.3(4) . . ?
C18 C19 C20 110.9(3) . . ?
C18 C19 C39 100.6(3) . . ?
C20 C19 C39 111.4(4) . . ?
C18 C19 C77 114.3(4) . . ?
C20 C19 C77 108.4(4) . . ?
C39 C19 C77 111.1(4) . . ?
C21 C20 C5 119.5(4) . . ?
C21 C20 C19 115.1(4) . . ?
C5 C20 C19 123.7(4) . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 C41 123.3(4) . . ?
C22 C21 C41 107.5(4) . . ?
C7 C22 C21 119.2(4) . . ?
C7 C22 C23 120.4(4) . . ?
C21 C22 C23 110.2(4) . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 C42 120.5(4) . . ?
C22 C23 C42 106.8(4) . . ?
C23 C24 C45 119.8(4) . . ?
C23 C24 C25 119.3(4) . . ?
C45 C24 C25 108.2(4) . . ?
C8 C25 C26 118.8(4) . . ?
C8 C25 C24 120.5(4) . . ?
C26 C25 C24 108.1(4) . . ?
C27 C26 C25 118.3(5) . . ?
C27 C26 C46 120.1(4) . . ?
C25 C26 C46 108.4(4) . . ?
C26 C27 C10 122.5(4) . . ?
C26 C27 C28 119.4(4) . . ?
C10 C27 C28 108.4(4) . . ?
C48 C28 C29 120.9(4) . . ?
C48 C28 C27 120.2(4) . . ?
C29 C28 C27 109.8(5) . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 C11 125.0(4) . . ?
C28 C29 C11 108.8(4) . . ?
C29 C30 C50 118.9(4) . . ?
C29 C30 C31 118.4(4) . . ?
C50 C30 C31 120.4(4) . . ?
C30 C31 C32 112.2(4) . . ?
C30 C31 C79 110.3(4) . . ?
C32 C31 C79 108.0(3) . . ?
C30 C31 C13 108.3(3) . . ?
C32 C31 C13 100.2(4) . . ?
C79 C31 C13 117.4(4) . . ?
C52 C32 C33 118.7(4) . . ?
C52 C32 C31 122.8(4) . . ?
C33 C32 C31 110.7(4) . . ?
C32 C33 C34 121.2(4) . . ?
C32 C33 C14 108.3(4) . . ?
C34 C33 C14 120.0(4) . . ?
C33 C34 C35 119.9(4) . . ?
C33 C34 C54 119.7(4) . . ?
C35 C34 C54 109.5(4) . . ?
C16 C35 C36 120.1(4) . . ?
C16 C35 C34 119.8(4) . . ?
C36 C35 C34 109.6(4) . . ?
C37 C36 C35 117.7(4) . . ?
C37 C36 C55 124.0(4) . . ?
C35 C36 C55 109.6(4) . . ?
C36 C37 C18 121.9(4) . . ?
C36 C37 C38 122.4(4) . . ?
C18 C37 C38 107.3(4) . . ?
C39 C38 C37 110.9(4) . . ?
C39 C38 C57 123.1(4) . . ?
C37 C38 C57 121.6(4) . . ?
C38 C39 C40 123.2(4) . . ?
C38 C39 C19 109.7(4) . . ?
C40 C39 C19 123.2(4) . . ?
C41 C40 C39 116.9(4) . . ?
C41 C40 C59 118.0(4) . . ?
C39 C40 C59 117.4(4) . . ?
C40 C41 C42 121.9(4) . . ?
C40 C41 C21 120.5(4) . . ?
C42 C41 C21 106.6(4) . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 C23 119.0(4) . . ?
C41 C42 C23 108.8(4) . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 C60 117.9(4) . . ?
C44 C43 C60 109.5(4) . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 C62 120.0(4) . . ?
C43 C44 C62 107.1(4) . . ?
C44 C45 C24 119.9(5) . . ?
C44 C45 C46 119.6(4) . . ?
C24 C45 C46 107.5(4) . . ?
C47 C46 C26 119.9(4) . . ?
C47 C46 C45 120.0(4) . . ?
C26 C46 C45 107.7(5) . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 C63 120.4(4) . . ?
C48 C47 C63 107.1(4) . . ?
C28 C48 C49 118.5(4) . . ?
C28 C48 C47 120.0(4) . . ?
C49 C48 C47 109.0(4) . . ?
C50 C49 C48 121.0(4) . . ?
C50 C49 C64 121.4(4) . . ?
C48 C49 C64 108.0(4) . . ?
C49 C50 C51 115.4(4) . . ?
C49 C50 C30 119.4(4) . . ?
C51 C50 C30 120.5(5) . . ?
C66 C51 C50 122.4(4) . . ?
C66 C51 C52 108.5(4) . . ?
C50 C51 C52 120.8(4) . . ?
C32 C52 C53 120.6(5) . . ?
C32 C52 C51 120.4(4) . . ?
C53 C52 C51 109.5(4) . . ?
C54 C53 C52 121.0(4) . . ?
C54 C53 C67 122.4(4) . . ?
C52 C53 C67 108.7(4) . . ?
C53 C54 C34 118.3(4) . . ?
C53 C54 C55 124.8(4) . . ?
C34 C54 C55 108.6(4) . . ?
C56 C55 C36 108.5(3) . . ?
C56 C55 C54 107.5(4) . . ?
C36 C55 C54 100.2(3) . . ?
C56 C55 C81 114.4(3) . . ?
C36 C55 C81 111.0(4) . . ?
C54 C55 C81 114.1(3) . . ?
C68 C56 C55 123.4(4) . . ?
C68 C56 C57 109.0(4) . . ?
C55 C56 C57 123.7(4) . . ?
C38 C57 C58 109.0(4) . . ?
C38 C57 C56 110.8(3) . . ?
C58 C57 C56 101.7(4) . . ?
C38 C57 C83 109.0(4) . . ?
C58 C57 C83 110.4(4) . . ?
C56 C57 C83 115.6(4) . . ?
C69 C58 C59 120.5(5) . . ?
C69 C58 C57 109.8(4) . . ?
C59 C58 C57 124.1(4) . . ?
C60 C59 C58 115.9(4) . . ?
C60 C59 C40 119.5(4) . . ?
C58 C59 C40 117.9(4) . . ?
C59 C60 C61 121.3(4) . . ?
C59 C60 C43 121.9(4) . . ?
C61 C60 C43 107.4(4) . . ?
C70 C61 C60 121.4(5) . . ?
C70 C61 C62 120.5(4) . . ?
C60 C61 C62 108.3(4) . . ?
C63 C62 C61 119.6(4) . . ?
C63 C62 C44 120.0(4) . . ?
C61 C62 C44 107.7(5) . . ?
C62 C63 C47 120.0(4) . . ?
C62 C63 C64 120.1(4) . . ?
C47 C63 C64 108.0(4) . . ?
C65 C64 C49 120.9(4) . . ?
C65 C64 C63 121.3(4) . . ?
C49 C64 C63 107.8(4) . . ?
C64 C65 C66 116.1(4) . . ?
C64 C65 C70 118.8(4) . . ?
C66 C65 C70 118.9(5) . . ?
C51 C66 C65 120.5(4) . . ?
C51 C66 C67 110.5(4) . . ?
C65 C66 C67 123.8(4) . . ?
C68 C67 C66 109.7(4) . . ?
C68 C67 C53 107.1(4) . . ?
C66 C67 C53 101.1(4) . . ?
C68 C67 C85 110.4(4) . . ?
C66 C67 C85 112.7(4) . . ?
C53 C67 C85 115.3(4) . . ?
C56 C68 C69 111.6(4) . . ?
C56 C68 C67 126.6(4) . . ?
C69 C68 C67 119.4(5) . . ?
C58 C69 C70 123.2(4) . . ?
C58 C69 C68 106.9(4) . . ?
C70 C69 C68 123.9(4) . . ?
C69 C70 C61 115.2(4) . . ?
C69 C70 C65 118.0(4) . . ?
C61 C70 C65 119.5(4) . . ?
F71D C71 F71B 62.3(17) . . ?
F71D C71 F71A 42.6(16) . . ?
F71B C71 F71A 104.7(6) . . ?
F71D C71 C72 120.0(10) . . ?
F71B C71 C72 110.8(5) . . ?
F71A C71 C72 101.7(4) . . ?
F71D C71 C1 117.8(9) . . ?
F71B C71 C1 111.6(4) . . ?
F71A C71 C1 107.4(5) . . ?
C72 C71 C1 119.1(4) . . ?
F71D C71 F71C 98.6(16) . . ?
F71B C71 F71C 37.3(12) . . ?
F71A C71 F71C 139.0(12) . . ?
C72 C71 F71C 86.2(11) . . ?
C1 C71 F71C 103.1(8) . . ?
F72D C72 F72B 62.4(16) . . ?
F72D C72 F72A 120.6(9) . . ?
F72B C72 F72A 111.3(5) . . ?
F72D C72 F72C 45.6(15) . . ?
F72B C72 F72C 108.0(6) . . ?
F72A C72 F72C 104.5(5) . . ?
F72D C72 C71 125.8(8) . . ?
F72B C72 C71 114.4(5) . . ?
F72A C72 C71 110.7(4) . . ?
F72C C72 C71 107.3(5) . . ?
F72D C72 F72E 101.4(17) . . ?
F72B C72 F72E 39.0(14) . . ?
F72A C72 F72E 93.5(8) . . ?
F72C C72 F72E 147.0(15) . . ?
C71 C72 F72E 91.3(16) . . ?
F73B C73 F73A 106.4(4) . . ?
F73B C73 C74 105.5(4) . . ?
F73A C73 C74 107.6(4) . . ?
F73B C73 C4 108.5(4) . . ?
F73A C73 C4 111.0(4) . . ?
C74 C73 C4 117.2(4) . . ?
F74A C74 F74B 109.1(4) . . ?
F74A C74 F74C 107.1(4) . . ?
F74B C74 F74C 107.3(4) . . ?
F74A C74 C73 112.0(4) . . ?
F74B C74 C73 110.2(4) . . ?
F74C C74 C73 111.0(4) . . ?
F75A C75 F75B 106.6(5) . . ?
F75A C75 C76 104.9(4) . . ?
F75B C75 C76 106.2(4) . . ?
F75A C75 C11 109.8(4) . . ?
F75B C75 C11 109.6(4) . . ?
C76 C75 C11 119.0(5) . . ?
F76C C76 F76B 107.5(4) . . ?
F76C C76 F76A 107.6(5) . . ?
F76B C76 F76A 107.4(5) . . ?
F76C C76 C75 111.4(5) . . ?
F76B C76 C75 109.8(4) . . ?
F76A C76 C75 112.8(4) . . ?
F77A C77 F77B 106.9(4) . . ?
F77A C77 C78 105.2(5) . . ?
F77B C77 C78 107.0(4) . . ?
F77A C77 C19 110.0(4) . . ?
F77B C77 C19 108.2(4) . . ?
C78 C77 C19 118.9(4) . . ?
F78A C78 F78B 108.6(5) . . ?
F78A C78 F78C 107.8(6) . . ?
F78B C78 F78C 106.9(5) . . ?
F78A C78 C77 111.4(5) . . ?
F78B C78 C77 111.3(6) . . ?
F78C C78 C77 110.7(5) . . ?
F79A C79 F79B 105.7(5) . . ?
F79A C79 C80 107.3(4) . . ?
F79B C79 C80 106.4(4) . . ?
F79A C79 C31 111.7(4) . . ?
F79B C79 C31 107.6(4) . . ?
C80 C79 C31 117.3(5) . . ?
F80C C80 F80A 107.9(4) . . ?
F80C C80 F80B 107.5(4) . . ?
F80A C80 F80B 108.1(5) . . ?
F80C C80 C79 110.6(5) . . ?
F80A C80 C79 111.2(4) . . ?
F80B C80 C79 111.4(4) . . ?
F81A C81 F81B 106.5(4) . . ?
F81A C81 C82 107.2(4) . . ?
F81B C81 C82 105.1(5) . . ?
F81A C81 C55 110.8(4) . . ?
F81B C81 C55 109.2(4) . . ?
C82 C81 C55 117.4(4) . . ?
F82B C82 F82A 109.0(5) . . ?
F82B C82 F82C 107.7(5) . . ?
F82A C82 F82C 108.1(4) . . ?
F82B C82 C81 111.0(4) . . ?
F82A C82 C81 110.3(4) . . ?
F82C C82 C81 110.6(5) . . ?
F83A C83 F83B 107.0(4) . . ?
F83A C83 C84 108.0(4) . . ?
F83B C83 C84 105.9(4) . . ?
F83A C83 C57 109.0(4) . . ?
F83B C83 C57 108.2(4) . . ?
C84 C83 C57 118.2(5) . . ?
F84A C84 F84B 108.1(5) . . ?
F84A C84 F84C 108.9(6) . . ?
F84B C84 F84C 106.3(5) . . ?
F84A C84 C83 112.0(4) . . ?
F84B C84 C83 111.1(5) . . ?
F84C C84 C83 110.2(5) . . ?
F85B C85 F85A 107.1(4) . . ?
F85B C85 C86 108.4(5) . . ?
F85A C85 C86 106.7(5) . . ?
F85B C85 C67 109.2(4) . . ?
F85A C85 C67 108.0(4) . . ?
C86 C85 C67 117.1(4) . . ?
F86C C86 F86A 107.7(7) . . ?
F86C C86 F86B 109.8(5) . . ?
F86A C86 F86B 107.9(5) . . ?
F86C C86 C85 112.8(6) . . ?
F86A C86 C85 109.9(4) . . ?
F86B C86 C85 108.6(6) . . ?
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 F71D 0.96(3) . ?
F71A C71 1.407(8) . ?
F71B F71C 0.96(4) . ?
F71B F71D 1.28(3) . ?
F71B C71 1.303(8) . ?
F71C C71 1.58(3) . ?
F71D C71 1.170(14) . ?
F72A C72 1.329(6) . ?
F72B F72E 0.97(4) . ?
F72B C72 1.285(8) . ?
F72B F72D 1.30(3) . ?
F72C F72D 1.01(3) . ?
F72C C72 1.359(8) . ?
F72D C72 1.226(15) . ?
F72E C72 1.53(3) . ?
F73A C73 1.342(5) . ?
F73B C73 1.337(6) . ?
F74A C74 1.307(5) . ?
F74B C74 1.325(6) . ?
F74C C74 1.337(6) . ?
F75A C75 1.334(7) . ?
F75B C75 1.356(6) . ?
F76A C76 1.337(8) . ?
F76B C76 1.337(6) . ?
F76C C76 1.317(6) . ?
F77A C77 1.354(6) . ?
F77B C77 1.361(6) . ?
F78A C78 1.312(7) . ?
F78B C78 1.323(8) . ?
F78C C78 1.339(8) . ?
F79A C79 1.336(6) . ?
F79B C79 1.360(6) . ?
F80A C80 1.321(6) . ?
F80B C80 1.322(7) . ?
F80C C80 1.320(6) . ?
F81A C81 1.325(6) . ?
F81B C81 1.344(6) . ?
F82A C82 1.320(6) . ?
F82B C82 1.315(7) . ?
F82C C82 1.326(7) . ?
F83A C83 1.341(6) . ?
F83B C83 1.357(6) . ?
F84A C84 1.304(7) . ?
F84B C84 1.307(6) . ?
F84C C84 1.330(7) . ?
F85A C85 1.358(6) . ?
F85B C85 1.341(6) . ?
F86A C86 1.316(8) . ?
F86B C86 1.349(7) . ?
F86C C86 1.283(7) . ?
C1 C9 1.532(7) . ?
C1 C2 1.535(6) . ?
C1 C71 1.555(6) . ?
C1 C6 1.562(6) . ?
C2 C3 1.384(7) . ?
C2 C12 1.440(7) . ?
C3 C15 1.412(6) . ?
C3 C4 1.566(6) . ?
C4 C17 1.520(6) . ?
C4 C5 1.544(6) . ?
C4 C73 1.558(7) . ?
C5 C6 1.391(7) . ?
C5 C20 1.417(6) . ?
C6 C7 1.412(6) . ?
C7 C22 1.394(6) . ?
C7 C8 1.433(7) . ?
C8 C25 1.391(7) . ?
C8 C9 1.443(6) . ?
C9 C10 1.362(7) . ?
C10 C27 1.425(7) . ?
C10 C11 1.543(6) . ?
C11 C12 1.537(7) . ?
C11 C75 1.555(6) . ?
C11 C29 1.564(7) . ?
C12 C13 1.395(6) . ?
C13 C14 1.407(6) . ?
C13 C31 1.562(7) . ?
C14 C15 1.382(6) . ?
C14 C33 1.452(6) . ?
C15 C16 1.440(6) . ?
C16 C35 1.391(6) . ?
C16 C17 1.423(6) . ?
C17 C18 1.367(6) . ?
C18 C37 1.431(6) . ?
C18 C19 1.526(6) . ?
C19 C20 1.530(6) . ?
C19 C39 1.538(7) . ?
C19 C77 1.562(7) . ?
C20 C21 1.399(7) . ?
C21 C22 1.407(7) . ?
C21 C41 1.487(7) . ?
C22 C23 1.445(7) . ?
C23 C24 1.390(7) . ?
C23 C42 1.449(7) . ?
C24 C45 1.437(8) . ?
C24 C25 1.449(6) . ?
C25 C26 1.424(7) . ?
C26 C27 1.399(6) . ?
C26 C46 1.444(7) . ?
C27 C28 1.443(7) . ?
C28 C48 1.392(8) . ?
C28 C29 1.432(7) . ?
C29 C30 1.381(6) . ?
C30 C50 1.452(7) . ?
C30 C31 1.524(7) . ?
C31 C32 1.537(6) . ?
C31 C79 1.557(6) . ?
C32 C52 1.375(7) . ?
C32 C33 1.386(7) . ?
C33 C34 1.397(6) . ?
C34 C35 1.427(6) . ?
C34 C54 1.436(6) . ?
C35 C36 1.417(6) . ?
C36 C37 1.381(6) . ?
C36 C55 1.548(6) . ?
C37 C38 1.444(6) . ?
C38 C39 1.364(6) . ?
C38 C57 1.500(7) . ?
C39 C40 1.449(7) . ?
C40 C41 1.382(6) . ?
C40 C59 1.465(7) . ?
C41 C42 1.445(7) . ?
C42 C43 1.393(7) . ?
C43 C44 1.429(7) . ?
C43 C60 1.445(6) . ?
C44 C45 1.395(7) . ?
C44 C62 1.456(7) . ?
C45 C46 1.453(7) . ?
C46 C47 1.386(7) . ?
C47 C48 1.435(7) . ?
C47 C63 1.448(7) . ?
C48 C49 1.433(6) . ?
C49 C50 1.407(7) . ?
C49 C64 1.435(7) . ?
C50 C51 1.420(7) . ?
C51 C66 1.398(6) . ?
C51 C52 1.454(7) . ?
C52 C53 1.426(7) . ?
C53 C54 1.357(7) . ?
C53 C67 1.538(6) . ?
C54 C55 1.555(7) . ?
C55 C56 1.523(6) . ?
C55 C81 1.567(6) . ?
C56 C68 1.326(7) . ?
C56 C57 1.548(6) . ?
C57 C58 1.515(7) . ?
C57 C83 1.553(6) . ?
C58 C69 1.392(7) . ?
C58 C59 1.429(6) . ?
C59 C60 1.396(7) . ?
C60 C61 1.431(7) . ?
C61 C70 1.412(6) . ?
C61 C62 1.455(7) . ?
C62 C63 1.385(7) . ?
C63 C64 1.449(6) . ?
C64 C65 1.400(7) . ?
C65 C66 1.433(6) . ?
C65 C70 1.460(7) . ?
C66 C67 1.537(7) . ?
C67 C68 1.505(7) . ?
C67 C85 1.543(6) . ?
C68 C69 1.479(6) . ?
C69 C70 1.409(7) . ?
C71 C72 1.523(7) . ?
C73 C74 1.533(7) . ?
C75 C76 1.521(9) . ?
C77 C78 1.514(8) . ?
C79 C80 1.532(8) . ?
C81 C82 1.525(7) . ?
C83 C84 1.511(8) . ?
C85 C86 1.522(9) . ?
