#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000972.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_7000972
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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.8182(3)
_cell_angle_beta                 93.5762(4)
_cell_angle_gamma                103.4883(5)
_cell_formula_units_Z            2
_cell_length_a                   9.96290(10)
_cell_length_b                   14.80440(10)
_cell_length_c                   21.7315(2)
_cell_measurement_reflns_used    29000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      4
_cell_volume                     2897.00(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       DENZO
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.736
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33701
_diffrn_reflns_theta_full        35.60
_diffrn_reflns_theta_max         37.07
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.5044
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         10389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                9566
_reflns_number_total             10389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817829a.txt
_cod_data_source_block           9p1p11a
_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_cell_volume        2897.00(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000972
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
F1 F 1.32278(17) 0.82444(10) -0.01553(6) 0.0251(3) Uani 1 1 d . . .
F2 F 1.16787(16) 0.68085(11) -0.04987(6) 0.0286(4) Uani 1 1 d . . .
F3 F 1.42570(18) 0.66894(12) -0.06666(7) 0.0321(4) Uani 1 1 d . . .
F4 F 1.50266(18) 0.74709(15) 0.03687(7) 0.0391(4) Uani 1 1 d . . .
F5 F 1.3487(2) 0.60417(13) 0.00297(11) 0.0497(5) Uani 1 1 d . . .
F6 F 1.14174(19) 0.36327(10) 0.19256(7) 0.0303(4) Uani 1 1 d . . .
F7 F 1.10473(19) 0.37265(10) 0.09680(7) 0.0316(4) Uani 1 1 d . . .
F8 F 1.3465(2) 0.33952(11) 0.12103(11) 0.0473(5) Uani 1 1 d . . .
F9 F 1.3782(3) 0.48709(13) 0.11867(14) 0.0639(7) Uani 1 1 d . . .
F10 F 1.4105(2) 0.46951(14) 0.21166(13) 0.0626(7) Uani 1 1 d . . .
F11 F 1.41265(16) 1.14490(10) 0.14209(6) 0.0256(3) Uani 1 1 d . . .
F12 F 1.1679(2) 1.00750(12) -0.00020(8) 0.0409(5) Uani 1 1 d . . .
F13 F 1.32497(17) 1.14713(11) 0.02599(7) 0.0282(3) Uani 1 1 d . . .
F14 F 1.41054(17) 1.00975(10) 0.06129(7) 0.0264(3) Uani 1 1 d . . .
F15 F 1.1531(2) 1.13613(13) 0.08092(10) 0.0403(4) Uani 1 1 d . . .
F16 F 1.28073(16) 0.55404(10) 0.40636(6) 0.0227(3) Uani 1 1 d . . .
F17 F 1.16944(16) 0.43455(9) 0.31627(6) 0.0204(3) Uani 1 1 d . . .
F18 F 1.0362(2) 0.54584(11) 0.45867(8) 0.0374(4) Uani 1 1 d . . .
F19 F 1.09496(19) 0.40794(11) 0.42720(7) 0.0293(4) Uani 1 1 d . . .
F20 F 0.92727(18) 0.42500(13) 0.36887(9) 0.0371(4) Uani 1 1 d . . .
F21 F 1.48948(15) 1.21128(9) 0.26639(6) 0.0199(3) Uani 1 1 d . . .
F22 F 1.30352(16) 1.25946(9) 0.24933(6) 0.0210(3) Uani 1 1 d . . .
F23 F 1.44998(16) 1.24445(10) 0.39428(6) 0.0236(3) Uani 1 1 d . . .
F24 F 1.27145(17) 1.29744(10) 0.37815(7) 0.0239(3) Uani 1 1 d . . .
F25 F 1.47376(17) 1.37129(10) 0.36419(7) 0.0279(3) Uani 1 1 d . . .
F26 F 1.02132(16) 1.23696(9) 0.25928(7) 0.0235(3) Uani 1 1 d . . .
F27 F 0.82359(18) 1.17465(10) 0.28656(7) 0.0270(3) Uani 1 1 d . . .
F28 F 0.7975(2) 1.24781(11) 0.19030(8) 0.0341(4) Uani 1 1 d . . .
F29 F 0.7092(2) 1.08846(13) 0.15552(10) 0.0451(5) Uani 1 1 d . . .
F30 F 0.9052(2) 1.14993(13) 0.12896(7) 0.0375(4) Uani 1 1 d . . .
F31 F 0.68411(17) 0.79010(10) 0.46470(7) 0.0244(3) Uani 1 1 d . . .
F32 F 0.84554(16) 0.74207(10) 0.50682(6) 0.0236(3) Uani 1 1 d . . .
F33 F 0.58506(17) 0.61843(11) 0.48291(7) 0.0276(3) Uani 1 1 d . . .
F34 F 0.7284(2) 0.55093(11) 0.42573(9) 0.0378(4) Uani 1 1 d . . .
F35 F 0.57037(18) 0.59356(12) 0.37918(7) 0.0365(4) Uani 1 1 d . . .
F36 F 1.27575(19) 0.70940(10) 0.49773(7) 0.0309(4) Uani 1 1 d . . .
F37 F 1.10860(16) 0.77400(12) 0.53463(6) 0.0299(4) Uani 1 1 d . . .
F38 F 1.35101(15) 0.87582(10) 0.60635(6) 0.0215(3) Uani 1 1 d . . .
F39 F 1.44760(16) 0.88746(11) 0.52222(6) 0.0271(3) Uani 1 1 d . . .
F40 F 1.28781(17) 0.96124(10) 0.55303(6) 0.0260(3) Uani 1 1 d . . .
C1 C 0.9951(2) 0.66154(14) 0.06459(9) 0.0138(4) Uani 1 1 d . . .
C2 C 0.8995(2) 0.60274(14) 0.09131(9) 0.0137(4) Uani 1 1 d . . .
C3 C 0.9587(2) 0.54739(14) 0.12218(9) 0.0136(4) Uani 1 1 d . . .
C4 C 1.1032(2) 0.56314(14) 0.13525(9) 0.0130(4) Uani 1 1 d . . .
C5 C 1.1967(2) 0.63706(15) 0.12039(9) 0.0136(4) Uani 1 1 d . . .
C6 C 1.1394(2) 0.67669(14) 0.07785(9) 0.0134(4) Uani 1 1 d . . .
C7 C 1.2163(2) 0.77062(15) 0.06537(9) 0.0135(4) Uani 1 1 d . . .
C8 C 1.0977(2) 0.81917(15) 0.06140(9) 0.0141(4) Uani 1 1 d . . .
C9 C 0.9677(2) 0.74889(15) 0.05506(9) 0.0141(4) Uani 1 1 d . . .
C10 C 0.8531(2) 0.77969(15) 0.07719(9) 0.0147(4) Uani 1 1 d . . .
C11 C 0.7606(2) 0.72517(15) 0.10945(9) 0.0143(4) Uani 1 1 d . . .
C12 C 0.7786(2) 0.63543(15) 0.11440(9) 0.0141(4) Uani 1 1 d . . .
C13 C 0.7237(2) 0.60978(15) 0.16673(10) 0.0141(4) Uani 1 1 d . . .
C14 C 0.7788(2) 0.54587(14) 0.19373(10) 0.0136(4) Uani 1 1 d . . .
C15 C 0.8940(2) 0.51490(14) 0.17185(10) 0.0136(4) Uani 1 1 d . . .
C16 C 0.9989(2) 0.50844(14) 0.21667(10) 0.0134(4) Uani 1 1 d . . .
C17 C 1.1381(2) 0.52277(14) 0.18927(10) 0.0135(4) Uani 1 1 d . . .
C18 C 1.2461(2) 0.60444(14) 0.24359(10) 0.0127(4) Uani 1 1 d . . .
C19 C 1.3384(2) 0.68594(14) 0.23045(10) 0.0124(4) Uani 1 1 d . . .
C20 C 1.3222(2) 0.70200(15) 0.17047(9) 0.0124(4) Uani 1 1 d . . .
C21 C 1.3742(2) 0.80027(15) 0.17320(9) 0.0121(4) Uani 1 1 d . . .
C22 C 1.3212(2) 0.83894(15) 0.12591(9) 0.0129(4) Uani 1 1 d . . .
C23 C 1.3342(2) 0.93854(15) 0.15653(9) 0.0135(4) Uani 1 1 d . . .
C24 C 1.2462(2) 0.99580(14) 0.13465(9) 0.0133(4) Uani 1 1 d . . .
C25 C 1.1105(2) 0.91978(15) 0.09296(9) 0.0140(4) Uani 1 1 d . . .
C26 C 0.9952(2) 0.95113(15) 0.11893(10) 0.0147(4) Uani 1 1 d . . .
C27 C 0.8666(2) 0.88376(15) 0.10932(10) 0.0148(4) Uani 1 1 d . . .
C28 C 0.7825(2) 0.89413(16) 0.16305(10) 0.0150(4) Uani 1 1 d . . .
C29 C 0.7175(2) 0.79550(15) 0.16186(10) 0.0148(4) Uani 1 1 d . . .
C30 C 0.6902(2) 0.77798(15) 0.22044(10) 0.0139(4) Uani 1 1 d . . .
C31 C 0.6807(2) 0.68034(15) 0.21917(10) 0.0141(4) Uani 1 1 d . . .
C32 C 0.7092(2) 0.66172(15) 0.27899(10) 0.0136(4) Uani 1 1 d . . .
C33 C 0.7684(2) 0.57644(14) 0.26278(10) 0.0141(4) Uani 1 1 d . . .
C34 C 0.8762(2) 0.57640(14) 0.30630(9) 0.0135(4) Uani 1 1 d . . .
C35 C 0.9896(2) 0.53926(14) 0.28323(10) 0.0133(4) Uani 1 1 d . . .
C36 C 1.1167(2) 0.58860(14) 0.33861(9) 0.0134(4) Uani 1 1 d . . .
C37 C 1.2367(2) 0.63307(14) 0.30945(10) 0.0125(4) Uani 1 1 d . . .
C38 C 1.3202(2) 0.73617(15) 0.34166(9) 0.0124(4) Uani 1 1 d . . .
C39 C 1.3854(2) 0.76713(15) 0.29195(10) 0.0124(4) Uani 1 1 d . . .
C40 C 1.4155(2) 0.86666(15) 0.29532(9) 0.0125(4) Uani 1 1 d . . .
C41 C 1.4216(2) 0.88143(15) 0.23459(10) 0.0125(4) Uani 1 1 d . . .
C42 C 1.3941(2) 0.96784(14) 0.22567(10) 0.0130(4) Uani 1 1 d . . .
C43 C 1.3570(2) 1.03713(14) 0.27648(9) 0.0128(4) Uani 1 1 d . . .
C44 C 1.2685(2) 1.10451(14) 0.26625(9) 0.0132(4) Uani 1 1 d . . .
C45 C 1.1879(2) 1.05765(14) 0.19542(9) 0.0132(4) Uani 1 1 d . . .
C46 C 1.0476(2) 1.03579(14) 0.18214(10) 0.0143(4) Uani 1 1 d . . .
C47 C 0.9508(2) 1.06281(15) 0.23301(10) 0.0143(4) Uani 1 1 d . . .
C48 C 0.8255(2) 0.97273(15) 0.22212(10) 0.0143(4) Uani 1 1 d . . .
C49 C 0.8118(2) 0.95494(15) 0.28247(10) 0.0140(4) Uani 1 1 d . . .
C50 C 0.7399(2) 0.86070(15) 0.28318(10) 0.0141(4) Uani 1 1 d . . .
C51 C 0.7753(2) 0.83949(15) 0.34020(10) 0.0142(4) Uani 1 1 d . . .
C52 C 0.7525(2) 0.73959(15) 0.33828(10) 0.0140(4) Uani 1 1 d . . .
C53 C 0.8467(2) 0.73663(14) 0.39596(9) 0.0133(4) Uani 1 1 d . . .
C54 C 0.9286(2) 0.65972(14) 0.37015(9) 0.0131(4) Uani 1 1 d . . .
C55 C 1.0662(2) 0.67450(14) 0.38767(9) 0.0130(4) Uani 1 1 d . . .
C56 C 1.1636(2) 0.77684(14) 0.43073(9) 0.0131(4) Uani 1 1 d . . .
C57 C 1.2834(2) 0.80408(14) 0.39333(9) 0.0130(4) Uani 1 1 d . . .
C58 C 1.3001(2) 0.90398(14) 0.39435(9) 0.0130(4) Uani 1 1 d . . .
C59 C 1.3709(2) 0.93786(14) 0.34843(9) 0.0125(4) Uani 1 1 d . . .
C60 C 1.3368(2) 1.01899(14) 0.33647(9) 0.0124(4) Uani 1 1 d . . .
C61 C 1.2193(2) 1.05087(14) 0.35910(9) 0.0130(4) Uani 1 1 d . . .
C62 C 1.1648(2) 1.09213(14) 0.31452(9) 0.0133(4) Uani 1 1 d . . .
C63 C 1.0248(2) 1.07416(14) 0.30048(9) 0.0139(4) Uani 1 1 d . . .
C64 C 0.9323(2) 1.01632(14) 0.32992(10) 0.0139(4) Uani 1 1 d . . .
C65 C 0.9835(2) 0.98494(14) 0.37954(9) 0.0133(4) Uani 1 1 d . . .
C66 C 0.8952(2) 0.90101(15) 0.38791(9) 0.0139(4) Uani 1 1 d . . .
C67 C 0.9496(2) 0.84104(14) 0.41789(9) 0.0137(4) Uani 1 1 d . . .
C68 C 1.0899(2) 0.85780(14) 0.43203(9) 0.0133(4) Uani 1 1 d . . .
C69 C 1.1828(2) 0.93548(14) 0.41676(9) 0.0131(4) Uani 1 1 d . . .
C70 C 1.1318(2) 1.00329(14) 0.39455(9) 0.0135(4) Uani 1 1 d . . .
C71 C 1.2749(3) 0.74282(16) -0.00101(10) 0.0175(5) Uani 1 1 d . . .
C72 C 1.3892(3) 0.68993(18) -0.00675(11) 0.0233(5) Uani 1 1 d . . .
C73 C 1.1778(2) 0.42224(15) 0.15802(10) 0.0151(4) Uani 1 1 d . . .
C74 C 1.3307(3) 0.43002(19) 0.15214(17) 0.0375(7) Uani 1 1 d . . .
C75 C 1.3282(3) 1.05938(15) 0.09794(10) 0.0167(5) Uani 1 1 d . . .
C76 C 1.2409(3) 1.08832(18) 0.05035(12) 0.0235(5) Uani 1 1 d . . .
C77 C 1.1558(3) 0.51350(15) 0.36711(10) 0.0158(4) Uani 1 1 d . . .
C78 C 1.0507(3) 0.47222(17) 0.40632(12) 0.0227(5) Uani 1 1 d . . .
C79 C 1.3623(2) 1.21368(15) 0.28352(10) 0.0150(4) Uani 1 1 d . . .
C80 C 1.3886(3) 1.28343(15) 0.35689(10) 0.0183(5) Uani 1 1 d . . .
C81 C 0.9066(3) 1.15881(16) 0.23928(11) 0.0181(5) Uani 1 1 d . . .
C82 C 0.8272(3) 1.16093(17) 0.17697(12) 0.0255(5) Uani 1 1 d . . .
C83 C 0.7606(3) 0.72311(16) 0.45073(10) 0.0164(4) Uani 1 1 d . . .
C84 C 0.6580(3) 0.61915(17) 0.43418(11) 0.0217(5) Uani 1 1 d . . .
C85 C 1.2167(3) 0.78374(15) 0.50136(10) 0.0166(5) Uani 1 1 d . . .
C86 C 1.3282(3) 0.87913(16) 0.54635(10) 0.0165(4) 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
C6 C1 C2 121.82(19) . . ?
C6 C1 C9 109.15(18) . . ?
C2 C1 C9 121.1(2) . . ?
C3 C2 C1 115.1(2) . . ?
C3 C2 C12 119.10(19) . . ?
C1 C2 C12 119.05(19) . . ?
C4 C3 C2 121.81(19) . . ?
C4 C3 C15 109.04(18) . . ?
C2 C3 C15 121.5(2) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 C17 109.81(18) . . ?
C5 C4 C17 124.59(19) . . ?
C4 C5 C6 116.3(2) . . ?
C4 C5 C20 118.51(18) . . ?
C6 C5 C20 118.49(18) . . ?
C1 C6 C5 121.10(19) . . ?
C1 C6 C7 109.62(18) . . ?
C5 C6 C7 124.60(19) . . ?
C22 C7 C8 107.77(17) . . ?
C22 C7 C6 109.01(16) . . ?
C8 C7 C6 101.31(17) . . ?
C22 C7 C71 115.74(18) . . ?
C8 C7 C71 110.62(17) . . ?
C6 C7 C71 111.37(16) . . ?
C25 C8 C9 119.2(2) . . ?
C25 C8 C7 123.77(19) . . ?
C9 C8 C7 109.01(18) . . ?
C10 C9 C8 121.18(19) . . ?
C10 C9 C1 119.46(19) . . ?
C8 C9 C1 108.8(2) . . ?
C9 C10 C27 119.4(2) . . ?
C9 C10 C11 120.1(2) . . ?
C27 C10 C11 108.58(19) . . ?
C12 C11 C29 121.25(19) . . ?
C12 C11 C10 121.4(2) . . ?
C29 C11 C10 108.17(18) . . ?
C13 C12 C11 116.3(2) . . ?
C13 C12 C2 118.38(19) . . ?
C11 C12 C2 118.57(19) . . ?
C12 C13 C31 121.01(19) . . ?
C12 C13 C14 121.4(2) . . ?
C31 C13 C14 108.20(18) . . ?
C15 C14 C33 119.5(2) . . ?
C15 C14 C13 120.05(19) . . ?
C33 C14 C13 108.44(19) . . ?
C14 C15 C16 120.93(19) . . ?
C14 C15 C3 119.15(19) . . ?
C16 C15 C3 109.42(19) . . ?
C35 C16 C15 119.3(2) . . ?
C35 C16 C17 123.69(19) . . ?
C15 C16 C17 108.41(17) . . ?
C18 C17 C16 107.47(16) . . ?
C18 C17 C4 108.62(16) . . ?
C16 C17 C4 101.18(17) . . ?
C18 C17 C73 115.61(19) . . ?
C16 C17 C73 112.43(16) . . ?
C4 C17 C73 110.51(16) . . ?
C37 C18 C19 109.85(17) . . ?
C37 C18 C17 124.80(19) . . ?
C19 C18 C17 120.97(17) . . ?
C20 C19 C39 121.22(18) . . ?
C20 C19 C18 123.46(18) . . ?
C39 C19 C18 107.14(17) . . ?
C21 C20 C19 116.79(17) . . ?
C21 C20 C5 117.66(18) . . ?
C19 C20 C5 117.60(18) . . ?
C20 C21 C41 121.39(18) . . ?
C20 C21 C22 123.69(18) . . ?
C41 C21 C22 107.20(17) . . ?
C23 C22 C21 109.62(17) . . ?
C23 C22 C7 124.6(2) . . ?
C21 C22 C7 120.89(17) . . ?
C22 C23 C42 107.90(18) . . ?
C22 C23 C24 124.93(18) . . ?
C42 C23 C24 121.81(18) . . ?
C23 C24 C25 107.27(16) . . ?
C23 C24 C75 111.32(19) . . ?
C25 C24 C75 113.81(16) . . ?
C23 C24 C45 109.37(16) . . ?
C25 C24 C45 100.57(18) . . ?
C75 C24 C45 113.83(16) . . ?
C8 C25 C26 119.6(2) . . ?
C8 C25 C24 123.8(2) . . ?
C26 C25 C24 108.91(17) . . ?
C27 C26 C25 121.30(19) . . ?
C27 C26 C46 120.7(2) . . ?
C25 C26 C46 108.48(19) . . ?
C26 C27 C10 119.1(2) . . ?
C26 C27 C28 120.09(18) . . ?
C10 C27 C28 107.12(18) . . ?
C48 C28 C29 120.08(19) . . ?
C48 C28 C27 121.2(2) . . ?
C29 C28 C27 107.93(18) . . ?
C30 C29 C11 121.13(19) . . ?
C30 C29 C28 121.62(18) . . ?
C11 C29 C28 108.19(19) . . ?
C29 C30 C31 116.60(19) . . ?
C29 C30 C50 118.12(18) . . ?
C31 C30 C50 118.22(18) . . ?
C30 C31 C13 121.23(19) . . ?
C30 C31 C32 121.51(18) . . ?
C13 C31 C32 108.01(19) . . ?
C52 C32 C31 120.01(19) . . ?
C52 C32 C33 121.2(2) . . ?
C31 C32 C33 108.26(18) . . ?
C34 C33 C14 118.8(2) . . ?
C34 C33 C32 119.92(18) . . ?
C14 C33 C32 107.08(18) . . ?
C33 C34 C35 121.33(18) . . ?
C33 C34 C54 120.75(19) . . ?
C35 C34 C54 108.37(19) . . ?
C16 C35 C34 119.9(2) . . ?
C16 C35 C36 124.0(2) . . ?
C34 C35 C36 108.73(17) . . ?
C37 C36 C35 107.12(16) . . ?
C37 C36 C77 110.45(19) . . ?
C35 C36 C77 112.39(16) . . ?
C37 C36 C55 109.32(16) . . ?
C35 C36 C55 100.86(18) . . ?
C77 C36 C55 116.02(16) . . ?
C18 C37 C38 107.87(17) . . ?
C18 C37 C36 125.10(18) . . ?
C38 C37 C36 121.73(18) . . ?
C57 C38 C39 119.83(18) . . ?
C57 C38 C37 123.2(2) . . ?
C39 C38 C37 107.77(17) . . ?
C40 C39 C19 121.29(18) . . ?
C40 C39 C38 122.12(19) . . ?
C19 C39 C38 107.31(17) . . ?
C39 C40 C41 116.45(18) . . ?
C39 C40 C59 118.09(18) . . ?
C41 C40 C59 118.21(19) . . ?
C40 C41 C21 121.19(18) . . ?
C40 C41 C42 122.08(19) . . ?
C21 C41 C42 107.47(17) . . ?
C43 C42 C41 119.80(18) . . ?
C43 C42 C23 123.0(2) . . ?
C41 C42 C23 107.75(17) . . ?
C42 C43 C60 119.15(19) . . ?
C42 C43 C44 123.56(17) . . ?
C60 C43 C44 110.75(19) . . ?
C45 C44 C43 109.18(16) . . ?
C45 C44 C62 108.59(18) . . ?
C43 C44 C62 99.05(16) . . ?
C45 C44 C79 113.34(16) . . ?
C43 C44 C79 110.59(17) . . ?
C62 C44 C79 115.09(16) . . ?
C46 C45 C44 122.73(19) . . ?
C46 C45 C24 110.23(17) . . ?
C44 C45 C24 123.50(19) . . ?
C45 C46 C26 110.07(19) . . ?
C45 C46 C47 125.61(18) . . ?
C26 C46 C47 120.52(19) . . ?
C46 C47 C63 107.93(18) . . ?
C46 C47 C48 110.70(17) . . ?
C63 C47 C48 100.03(16) . . ?
C46 C47 C81 114.82(17) . . ?
C63 C47 C81 109.46(16) . . ?
C48 C47 C81 112.76(19) . . ?
C28 C48 C49 119.21(18) . . ?
C28 C48 C47 122.7(2) . . ?
C49 C48 C47 110.30(17) . . ?
C50 C49 C64 121.03(19) . . ?
C50 C49 C48 122.07(18) . . ?
C64 C49 C48 108.60(19) . . ?
C49 C50 C51 116.85(18) . . ?
C49 C50 C30 118.39(18) . . ?
C51 C50 C30 118.31(18) . . ?
C50 C51 C66 121.08(19) . . ?
C50 C51 C52 121.91(18) . . ?
C66 C51 C52 108.64(19) . . ?
C32 C52 C51 119.63(19) . . ?
C32 C52 C53 122.9(2) . . ?
C51 C52 C53 110.50(17) . . ?
C54 C53 C52 110.29(16) . . ?
C54 C53 C67 107.91(18) . . ?
C52 C53 C67 99.89(16) . . ?
C54 C53 C83 114.93(17) . . ?
C52 C53 C83 110.44(19) . . ?
C67 C53 C83 112.35(16) . . ?
C55 C54 C34 110.65(19) . . ?
C55 C54 C53 125.56(18) . . ?
C34 C54 C53 120.33(19) . . ?
C54 C55 C56 122.74(19) . . ?
C54 C55 C36 109.67(17) . . ?
C56 C55 C36 123.88(19) . . ?
C55 C56 C57 108.92(16) . . ?
C55 C56 C68 108.89(17) . . ?
C57 C56 C68 99.58(16) . . ?
C55 C56 C85 113.49(16) . . ?
C57 C56 C85 112.72(18) . . ?
C68 C56 C85 112.33(16) . . ?
C38 C57 C58 119.08(18) . . ?
C38 C57 C56 123.82(18) . . ?
C58 C57 C56 110.06(19) . . ?
C69 C58 C59 121.18(19) . . ?
C69 C58 C57 108.35(19) . . ?
C59 C58 C57 121.94(19) . . ?
C58 C59 C60 116.7(2) . . ?
C58 C59 C40 118.40(18) . . ?
C60 C59 C40 117.99(18) . . ?
C61 C60 C59 120.95(19) . . ?
C61 C60 C43 108.28(19) . . ?
C59 C60 C43 122.27(19) . . ?
C60 C61 C70 121.41(19) . . ?
C60 C61 C62 109.15(18) . . ?
C70 C61 C62 121.9(2) . . ?
C63 C62 C61 118.59(19) . . ?
C63 C62 C44 124.91(18) . . ?
C61 C62 C44 109.54(19) . . ?
C62 C63 C64 120.57(19) . . ?
C62 C63 C47 122.89(19) . . ?
C64 C63 C47 109.64(19) . . ?
C65 C64 C49 120.90(18) . . ?
C65 C64 C63 121.7(2) . . ?
C49 C64 C63 109.25(18) . . ?
C66 C65 C64 116.9(2) . . ?
C66 C65 C70 118.55(19) . . ?
C64 C65 C70 117.76(19) . . ?
C65 C66 C51 120.86(19) . . ?
C65 C66 C67 121.8(2) . . ?
C51 C66 C67 109.15(18) . . ?
C68 C67 C66 119.58(19) . . ?
C68 C67 C53 123.01(19) . . ?
C66 C67 C53 109.61(18) . . ?
C67 C68 C69 119.57(19) . . ?
C67 C68 C56 124.55(18) . . ?
C69 C68 C56 109.27(19) . . ?
C58 C69 C70 121.33(19) . . ?
C58 C69 C68 109.60(18) . . ?
C70 C69 C68 121.6(2) . . ?
C61 C70 C69 116.2(2) . . ?
C61 C70 C65 118.67(19) . . ?
C69 C70 C65 118.03(19) . . ?
F1 C71 F2 106.97(17) . . ?
F1 C71 C72 107.33(19) . . ?
F2 C71 C72 106.02(18) . . ?
F1 C71 C7 110.24(17) . . ?
F2 C71 C7 108.10(18) . . ?
C72 C71 C7 117.65(19) . . ?
F3 C72 F4 107.5(2) . . ?
F3 C72 F5 107.3(2) . . ?
F4 C72 F5 108.4(2) . . ?
F3 C72 C71 110.6(2) . . ?
F4 C72 C71 110.9(2) . . ?
F5 C72 C71 112.0(2) . . ?
F6 C73 F7 106.44(17) . . ?
F6 C73 C74 106.2(2) . . ?
F7 C73 C74 107.2(2) . . ?
F6 C73 C17 110.89(17) . . ?
F7 C73 C17 108.96(18) . . ?
C74 C73 C17 116.64(18) . . ?
F9 C74 F8 108.5(3) . . ?
F9 C74 F10 107.1(3) . . ?
F8 C74 F10 108.4(3) . . ?
F9 C74 C73 111.6(3) . . ?
F8 C74 C73 109.6(2) . . ?
F10 C74 C73 111.5(3) . . ?
F11 C75 F14 106.94(19) . . ?
F11 C75 C76 106.78(17) . . ?
F14 C75 C76 105.90(18) . . ?
F11 C75 C24 110.02(16) . . ?
F14 C75 C24 109.80(17) . . ?
C76 C75 C24 116.9(2) . . ?
F15 C76 F13 108.6(2) . . ?
F15 C76 F12 108.6(2) . . ?
F13 C76 F12 107.95(19) . . ?
F15 C76 C75 111.3(2) . . ?
F13 C76 C75 109.8(2) . . ?
F12 C76 C75 110.55(19) . . ?
F16 C77 F17 106.39(19) . . ?
F16 C77 C78 107.62(18) . . ?
F17 C77 C78 106.99(17) . . ?
F16 C77 C36 110.76(16) . . ?
F17 C77 C36 108.36(16) . . ?
C78 C77 C36 116.2(2) . . ?
F20 C78 F18 109.0(2) . . ?
F20 C78 F19 108.04(19) . . ?
F18 C78 F19 108.42(19) . . ?
F20 C78 C77 110.74(19) . . ?
F18 C78 C77 110.21(19) . . ?
F19 C78 C77 110.4(2) . . ?
F21 C79 F22 108.33(17) . . ?
F21 C79 C80 105.93(18) . . ?
F22 C79 C80 106.00(17) . . ?
F21 C79 C44 109.82(17) . . ?
F22 C79 C44 109.83(17) . . ?
C80 C79 C44 116.58(17) . . ?
F24 C80 F25 108.72(18) . . ?
F24 C80 F23 108.87(18) . . ?
F25 C80 F23 108.07(19) . . ?
F24 C80 C79 111.57(19) . . ?
F25 C80 C79 109.65(18) . . ?
F23 C80 C79 109.88(18) . . ?
F26 C81 F27 107.75(17) . . ?
F26 C81 C82 107.02(18) . . ?
F27 C81 C82 106.8(2) . . ?
F26 C81 C47 109.0(2) . . ?
F27 C81 C47 108.51(17) . . ?
C82 C81 C47 117.33(18) . . ?
F29 C82 F28 108.8(2) . . ?
F29 C82 F30 108.6(2) . . ?
F28 C82 F30 108.1(2) . . ?
F29 C82 C81 111.0(2) . . ?
F28 C82 C81 110.00(19) . . ?
F30 C82 C81 110.3(2) . . ?
F32 C83 F31 107.21(17) . . ?
F32 C83 C84 106.71(17) . . ?
F31 C83 C84 107.00(19) . . ?
F32 C83 C53 110.71(19) . . ?
F31 C83 C53 108.68(17) . . ?
C84 C83 C53 116.12(17) . . ?
F35 C84 F33 108.6(2) . . ?
F35 C84 F34 108.1(2) . . ?
F33 C84 F34 108.4(2) . . ?
F35 C84 C83 111.15(19) . . ?
F33 C84 C83 110.55(18) . . ?
F34 C84 C83 109.9(2) . . ?
F37 C85 F36 107.90(18) . . ?
F37 C85 C86 106.40(17) . . ?
F36 C85 C86 104.31(19) . . ?
F37 C85 C56 109.60(19) . . ?
F36 C85 C56 110.16(17) . . ?
C86 C85 C56 117.97(17) . . ?
F39 C86 F38 108.72(19) . . ?
F39 C86 F40 107.95(18) . . ?
F38 C86 F40 107.58(17) . . ?
F39 C86 C85 111.01(18) . . ?
F38 C86 C85 109.47(17) . . ?
F40 C86 C85 112.00(19) . . ?
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
F1 C71 1.340(3) . ?
F2 C71 1.360(2) . ?
F3 C72 1.327(3) . ?
F4 C72 1.330(3) . ?
F5 C72 1.331(3) . ?
F6 C73 1.337(3) . ?
F7 C73 1.344(2) . ?
F8 C74 1.332(3) . ?
F9 C74 1.319(4) . ?
F10 C74 1.338(4) . ?
F11 C75 1.346(2) . ?
F12 C76 1.330(3) . ?
F13 C76 1.329(3) . ?
F14 C75 1.347(3) . ?
F15 C76 1.322(3) . ?
F16 C77 1.345(3) . ?
F17 C77 1.350(2) . ?
F18 C78 1.325(3) . ?
F19 C78 1.330(3) . ?
F20 C78 1.324(3) . ?
F21 C79 1.348(3) . ?
F22 C79 1.351(2) . ?
F23 C80 1.337(3) . ?
F24 C80 1.317(3) . ?
F25 C80 1.328(3) . ?
F26 C81 1.347(3) . ?
F27 C81 1.352(3) . ?
F28 C82 1.327(3) . ?
F29 C82 1.325(3) . ?
F30 C82 1.328(3) . ?
F31 C83 1.354(3) . ?
F32 C83 1.345(3) . ?
F33 C84 1.323(3) . ?
F34 C84 1.329(3) . ?
F35 C84 1.320(3) . ?
F36 C85 1.346(3) . ?
F37 C85 1.341(3) . ?
F38 C86 1.329(2) . ?
F39 C86 1.326(3) . ?
F40 C86 1.333(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.424(3) . ?
C1 C9 1.459(3) . ?
C2 C3 1.421(3) . ?
C2 C12 1.456(3) . ?
C3 C4 1.398(3) . ?
C3 C15 1.452(3) . ?
C4 C5 1.405(3) . ?
C4 C17 1.542(3) . ?
C5 C6 1.408(3) . ?
C5 C20 1.494(3) . ?
C6 C7 1.542(3) . ?
C7 C22 1.510(3) . ?
C7 C8 1.532(3) . ?
C7 C71 1.551(3) . ?
C8 C25 1.383(3) . ?
C8 C9 1.425(3) . ?
C9 C10 1.380(4) . ?
C10 C27 1.429(3) . ?
C10 C11 1.453(3) . ?
C11 C12 1.419(3) . ?
C11 C29 1.425(3) . ?
C12 C13 1.418(3) . ?
C13 C31 1.427(3) . ?
C13 C14 1.456(3) . ?
C14 C15 1.385(3) . ?
C14 C33 1.431(3) . ?
C15 C16 1.426(3) . ?
C16 C35 1.378(3) . ?
C16 C17 1.541(3) . ?
C17 C18 1.510(3) . ?
C17 C73 1.567(3) . ?
C18 C37 1.364(3) . ?
C18 C19 1.460(3) . ?
C19 C20 1.408(3) . ?
C19 C39 1.421(3) . ?
C20 C21 1.405(3) . ?
C21 C41 1.420(3) . ?
C21 C22 1.461(3) . ?
C22 C23 1.367(3) . ?
C23 C42 1.459(3) . ?
C23 C24 1.510(3) . ?
C24 C25 1.537(3) . ?
C24 C75 1.556(3) . ?
C24 C45 1.564(3) . ?
C25 C26 1.416(3) . ?
C26 C27 1.382(3) . ?
C26 C46 1.472(3) . ?
C27 C28 1.466(3) . ?
C28 C48 1.368(3) . ?
C28 C29 1.443(3) . ?
C29 C30 1.413(3) . ?
C30 C31 1.417(3) . ?
C30 C50 1.451(3) . ?
C31 C32 1.442(3) . ?
C32 C52 1.366(3) . ?
C32 C33 1.462(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.415(3) . ?
C34 C54 1.472(3) . ?
C35 C36 1.539(3) . ?
C36 C37 1.508(3) . ?
C36 C77 1.552(3) . ?
C36 C55 1.567(3) . ?
C37 C38 1.457(3) . ?
C38 C57 1.365(3) . ?
C38 C39 1.443(3) . ?
C39 C40 1.409(3) . ?
C40 C41 1.412(3) . ?
C40 C59 1.449(3) . ?
C41 C42 1.440(3) . ?
C42 C43 1.367(3) . ?
C43 C60 1.434(3) . ?
C43 C44 1.536(3) . ?
C44 C45 1.535(3) . ?
C44 C62 1.542(3) . ?
C44 C79 1.571(3) . ?
C45 C46 1.348(3) . ?
C46 C47 1.525(3) . ?
C47 C63 1.537(3) . ?
C47 C48 1.538(3) . ?
C47 C81 1.549(3) . ?
C48 C49 1.431(3) . ?
C49 C50 1.418(3) . ?
C49 C64 1.425(3) . ?
C50 C51 1.421(3) . ?
C51 C66 1.425(3) . ?
C51 C52 1.429(3) . ?
C52 C53 1.537(3) . ?
C53 C54 1.528(3) . ?
C53 C67 1.539(3) . ?
C53 C83 1.549(3) . ?
C54 C55 1.346(3) . ?
C55 C56 1.534(3) . ?
C56 C57 1.539(3) . ?
C56 C68 1.539(3) . ?
C56 C85 1.553(3) . ?
C57 C58 1.442(3) . ?
C58 C69 1.411(3) . ?
C58 C59 1.417(3) . ?
C59 C60 1.420(3) . ?
C60 C61 1.416(3) . ?
C61 C70 1.419(3) . ?
C61 C62 1.448(3) . ?
C62 C63 1.352(3) . ?
C63 C64 1.438(3) . ?
C64 C65 1.421(3) . ?
C65 C66 1.419(3) . ?
C65 C70 1.434(3) . ?
C66 C67 1.442(3) . ?
C67 C68 1.357(3) . ?
C68 C69 1.446(3) . ?
C69 C70 1.427(3) . ?
C71 C72 1.514(4) . ?
C73 C74 1.517(4) . ?
C75 C76 1.540(3) . ?
C77 C78 1.537(3) . ?
C79 C80 1.543(3) . ?
C81 C82 1.539(3) . ?
C83 C84 1.545(3) . ?
C85 C86 1.543(3) . ?
