#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000969.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_7000969
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            'C91.5 H3.5 F50'
_chemical_formula_weight         2052.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.477(4)
_cell_length_b                   18.539(2)
_cell_length_c                   28.794(4)
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     13906(4)
_computing_cell_refinement       Stoe-X-Area
_computing_data_collection       Stoe-X-Area
_computing_data_reduction        Stoe-X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  IPDS-II(Stoe)
_diffrn_measurement_method       Imaging_Plate_Scanning
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            42221
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8020
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         16218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                7979
_reflns_number_total             16218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817829a.txt
_cod_data_source_block           inte3
_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_cell_volume        13906(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C91.50 H3.50 F50'
_cod_database_code               7000969
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.70692(7) 0.50958(11) 0.69425(7) 0.0304(5) Uani 1 1 d . . .
F71B F 0.73863(6) 0.42501(11) 0.74740(7) 0.0316(5) Uani 1 1 d . . .
F72A F 0.66332(7) 0.45178(12) 0.78926(7) 0.0342(5) Uani 1 1 d . . .
F72B F 0.63029(7) 0.53283(12) 0.73440(7) 0.0354(5) Uani 1 1 d . . .
F72C F 0.70806(7) 0.54458(12) 0.78304(7) 0.0349(5) Uani 1 1 d . . .
F73A F 0.71843(7) 0.32113(12) 0.79996(7) 0.0354(5) Uani 1 1 d . . .
F73B F 0.70624(9) 0.20624(14) 0.80658(8) 0.0446(6) Uani 1 1 d . . .
F74A F 0.78907(9) 0.18089(15) 0.77218(10) 0.0621(9) Uani 1 1 d . . .
F74B F 0.80094(8) 0.29491(17) 0.77162(11) 0.0628(8) Uani 1 1 d . . .
F74C F 0.80465(9) 0.24188(16) 0.83847(8) 0.0600(8) Uani 1 1 d . . .
F75A F 0.72665(8) 0.44248(12) 0.54997(9) 0.0408(6) Uani 1 1 d . . .
F75B F 0.72859(8) 0.50013(14) 0.61541(8) 0.0451(6) Uani 1 1 d . . .
F76A F 0.71724(8) 0.58595(13) 0.53979(10) 0.0499(7) Uani 1 1 d . . .
F76B F 0.65239(12) 0.5259(2) 0.49432(12) 0.0999(16) Uani 1 1 d . . .
F76C F 0.64749(13) 0.58217(18) 0.5559(2) 0.126(2) Uani 1 1 d . . .
F77A F 0.43036(7) 0.52460(11) 0.59950(7) 0.0303(5) Uani 1 1 d . . .
F77B F 0.38523(6) 0.43996(12) 0.61914(8) 0.0357(5) Uani 1 1 d . . .
F78A F 0.49502(7) 0.52416(13) 0.69640(8) 0.0385(6) Uani 1 1 d . . .
F78B F 0.44595(8) 0.44512(13) 0.71324(8) 0.0385(5) Uani 1 1 d . . .
F78C F 0.41525(8) 0.54873(13) 0.68516(8) 0.0385(5) Uani 1 1 d . . .
F79A F 0.79083(6) 0.23072(11) 0.56094(8) 0.0305(5) Uani 1 1 d . . .
F79B F 0.76232(7) 0.12805(12) 0.52588(8) 0.0354(5) Uani 1 1 d . . .
F80A F 0.85558(7) 0.12653(14) 0.59753(9) 0.0450(6) Uani 1 1 d . . .
F80B F 0.79802(9) 0.05838(15) 0.61116(12) 0.0622(8) Uani 1 1 d . . .
F80C F 0.81940(8) 0.15698(16) 0.65094(8) 0.0562(8) Uani 1 1 d . . .
F81A F 0.56076(11) -0.07619(14) 0.66554(11) 0.0603(7) Uani 1 1 d . . .
F81B F 0.50641(9) -0.00890(15) 0.68604(11) 0.0583(8) Uani 1 1 d . . .
F82A F 0.56706(12) -0.08425(18) 0.76081(12) 0.0806(11) Uani 1 1 d . . .
F82B F 0.63551(12) -0.0439(2) 0.74818(14) 0.1020(15) Uani 1 1 d . . .
F82C F 0.58594(18) 0.0275(2) 0.77074(11) 0.1040(15) Uani 1 1 d . . .
F83A F 0.37541(8) 0.18766(16) 0.63079(10) 0.0590(8) Uani 1 1 d . . .
F83B F 0.35901(8) 0.30232(15) 0.62261(11) 0.0583(8) Uani 1 1 d . . .
F84A F 0.28339(8) 0.22225(16) 0.56584(11) 0.0614(8) Uani 1 1 d . . .
F84B F 0.33346(9) 0.1727(2) 0.53163(14) 0.0972(14) Uani 1 1 d . . .
F84C F 0.31971(10) 0.2851(2) 0.52397(13) 0.0983(14) Uani 1 1 d . . .
F85A F 0.69058(7) 0.02866(13) 0.48270(8) 0.0373(5) Uani 1 1 d . . .
F85B F 0.61702(9) -0.02281(14) 0.47208(11) 0.0563(7) Uani 1 1 d . . .
F86A F 0.63323(13) 0.01072(17) 0.38920(9) 0.0775(11) Uani 1 1 d . . .
F86B F 0.64939(18) 0.1202(2) 0.40978(11) 0.0945(13) Uani 1 1 d . . .
F86C F 0.57304(13) 0.0778(2) 0.39958(10) 0.1004(15) Uani 1 1 d . . .
F87A F 0.61637(8) -0.08997(13) 0.55112(10) 0.0609(9) Uani 1 1 d . . .
F87B F 0.63625(9) -0.09039(13) 0.63125(11) 0.0557(7) Uani 1 1 d . . .
F88A F 0.70632(8) -0.15107(12) 0.59774(9) 0.0470(6) Uani 1 1 d . . .
F88B F 0.73356(8) -0.05341(14) 0.63839(9) 0.0523(7) Uani 1 1 d . . .
F88C F 0.71626(9) -0.05554(14) 0.56032(10) 0.0515(7) Uani 1 1 d . . .
F89A F 0.41538(8) 0.22308(13) 0.39447(8) 0.0488(7) Uani 1 1 d . . .
F89B F 0.48715(9) 0.22446(14) 0.37733(8) 0.0500(7) Uani 1 1 d . . .
F90A F 0.41502(9) 0.31495(14) 0.32349(8) 0.0499(7) Uani 1 1 d . . .
F90B F 0.48154(11) 0.36984(17) 0.36956(10) 0.0733(10) Uani 1 1 d . . .
F90C F 0.41173(12) 0.37037(17) 0.38752(9) 0.0735(10) Uani 1 1 d . . .
C1 C 0.65756(10) 0.40255(17) 0.68582(12) 0.0203(7) Uani 1 1 d . . .
C2 C 0.68738(10) 0.35295(17) 0.66168(11) 0.0186(7) Uani 1 1 d . . .
C3 C 0.70532(10) 0.28656(18) 0.68542(11) 0.0193(7) Uani 1 1 d . . .
C4 C 0.68732(10) 0.25141(18) 0.72578(11) 0.0207(7) Uani 1 1 d . . .
C5 C 0.63429(11) 0.28363(19) 0.72248(11) 0.0215(7) Uani 1 1 d . . .
C6 C 0.62466(10) 0.35509(18) 0.70864(11) 0.0198(7) Uani 1 1 d . . .
C7 C 0.57338(11) 0.38254(18) 0.69386(11) 0.0209(7) Uani 1 1 d . . .
C8 C 0.56754(10) 0.43651(18) 0.65596(11) 0.0199(7) Uani 1 1 d . . .
C9 C 0.61511(10) 0.44292(17) 0.64606(11) 0.0186(7) Uani 1 1 d . . .
C10 C 0.61551(10) 0.45451(17) 0.59935(11) 0.0186(7) Uani 1 1 d . . .
C11 C 0.65658(11) 0.42393(18) 0.57936(11) 0.0199(7) Uani 1 1 d . . .
C12 C 0.68567(10) 0.36216(17) 0.61252(11) 0.0183(7) Uani 1 1 d . . .
C13 C 0.70137(10) 0.30563(18) 0.58845(11) 0.0188(7) Uani 1 1 d . . .
C14 C 0.72223(10) 0.24197(17) 0.61272(11) 0.0191(7) Uani 1 1 d . . .
C15 C 0.72229(10) 0.23227(17) 0.65993(11) 0.0197(7) Uani 1 1 d . . .
C16 C 0.70971(10) 0.16098(18) 0.67583(12) 0.0205(7) Uani 1 1 d . . .
C17 C 0.68355(11) 0.17262(18) 0.70961(11) 0.0212(7) Uani 1 1 d . . .
C18 C 0.64223(11) 0.12825(19) 0.70766(12) 0.0244(8) Uani 1 1 d . . .
C19 C 0.59500(11) 0.16065(19) 0.71176(12) 0.0255(8) Uani 1 1 d . . .
C20 C 0.59183(12) 0.2362(2) 0.72005(12) 0.0242(7) Uani 1 1 d . . .
C21 C 0.54156(11) 0.26514(19) 0.70527(12) 0.0243(7) Uani 1 1 d . . .
C22 C 0.53264(11) 0.33927(19) 0.69325(12) 0.0226(7) Uani 1 1 d . . .
C23 C 0.48247(11) 0.3459(2) 0.65426(12) 0.0239(7) Uani 1 1 d . . .
C24 C 0.47002(10) 0.41057(19) 0.62035(12) 0.0219(7) Uani 1 1 d . . .
C25 C 0.52065(11) 0.44628(18) 0.61923(12) 0.0209(7) Uani 1 1 d . . .
C26 C 0.52080(11) 0.45410(17) 0.57086(12) 0.0208(7) Uani 1 1 d . . .
C27 C 0.56696(11) 0.45761(17) 0.56064(11) 0.0191(7) Uani 1 1 d . . .
C28 C 0.57254(11) 0.41968(17) 0.51879(12) 0.0202(7) Uani 1 1 d . . .
C29 C 0.62244(10) 0.39284(18) 0.52930(11) 0.0193(7) Uani 1 1 d . . .
C30 C 0.63129(11) 0.32749(18) 0.50934(11) 0.0208(7) Uani 1 1 d . . .
C31 C 0.67572(11) 0.28738(18) 0.53633(11) 0.0197(7) Uani 1 1 d . . .
C32 C 0.68017(11) 0.21387(18) 0.52983(11) 0.0207(7) Uani 1 1 d . . .
C33 C 0.71808(11) 0.18044(18) 0.57601(11) 0.0207(7) Uani 1 1 d . . .
C34 C 0.69344(10) 0.11469(18) 0.59082(12) 0.0217(7) Uani 1 1 d . . .
C35 C 0.69572(11) 0.10509(18) 0.64190(12) 0.0216(7) Uani 1 1 d . . .
C36 C 0.65617(11) 0.05615(18) 0.64348(13) 0.0238(7) Uani 1 1 d . . .
C37 C 0.62966(11) 0.06760(19) 0.67605(13) 0.0263(8) Uani 1 1 d . . .
C38 C 0.57171(12) 0.0516(2) 0.66415(14) 0.0296(8) Uani 1 1 d . . .
C39 C 0.55313(11) 0.12105(19) 0.68253(13) 0.0256(8) Uani 1 1 d . . .
C40 C 0.50520(11) 0.1557(2) 0.65797(13) 0.0274(8) Uani 1 1 d . . .
C41 C 0.49884(11) 0.2248(2) 0.67311(13) 0.0261(8) Uani 1 1 d . . .
C42 C 0.46377(11) 0.27829(19) 0.64235(13) 0.0256(8) Uani 1 1 d . . .
C43 C 0.42511(11) 0.2576(2) 0.59340(13) 0.0279(8) Uani 1 1 d . . .
C44 C 0.42843(10) 0.31369(19) 0.55531(13) 0.0252(8) Uani 1 1 d . . .
C45 C 0.44913(10) 0.38213(19) 0.56693(12) 0.0234(7) Uani 1 1 d . . .
C46 C 0.47694(11) 0.41449(18) 0.53870(12) 0.0225(7) Uani 1 1 d . . .
C47 C 0.48158(11) 0.37943(18) 0.49769(11) 0.0228(7) Uani 1 1 d . . .
C48 C 0.53042(11) 0.38067(18) 0.48716(11) 0.0218(7) Uani 1 1 d . . .
C49 C 0.53814(11) 0.31590(19) 0.46630(11) 0.0222(7) Uani 1 1 d . . .
C50 C 0.58793(11) 0.28691(18) 0.47669(11) 0.0223(7) Uani 1 1 d . . .
C51 C 0.59307(11) 0.21065(19) 0.47420(11) 0.0236(7) Uani 1 1 d . . .
C52 C 0.63890(11) 0.17446(18) 0.49855(12) 0.0224(7) Uani 1 1 d . . .
C53 C 0.62833(11) 0.09434(18) 0.50709(12) 0.0250(8) Uani 1 1 d . . .
C54 C 0.65590(11) 0.07388(18) 0.56050(13) 0.0248(8) Uani 1 1 d . . .
C55 C 0.63316(11) 0.02336(18) 0.59173(13) 0.0265(8) Uani 1 1 d . . .
C56 C 0.57541(12) 0.03512(18) 0.57743(13) 0.0271(8) Uani 1 1 d . . .
C57 C 0.54898(12) 0.04885(19) 0.60915(14) 0.0286(8) Uani 1 1 d . . .
C58 C 0.50146(11) 0.08787(19) 0.58310(14) 0.0279(8) Uani 1 1 d . . .
C59 C 0.47754(11) 0.13666(19) 0.60592(14) 0.0296(8) Uani 1 1 d . . .
C60 C 0.44512(11) 0.18986(19) 0.57447(13) 0.0267(8) Uani 1 1 d . . .
C61 C 0.44561(11) 0.20069(19) 0.52726(13) 0.0268(8) Uani 1 1 d . . .
C62 C 0.43582(11) 0.27705(19) 0.51403(13) 0.0260(8) Uani 1 1 d . . .
C63 C 0.45892(11) 0.31035(19) 0.48365(12) 0.0249(8) Uani 1 1 d . . .
C64 C 0.48864(11) 0.26876(19) 0.45522(12) 0.0248(8) Uani 1 1 d . . .
C65 C 0.50249(11) 0.19188(19) 0.47538(12) 0.0255(8) Uani 1 1 d . . .
C66 C 0.54935(11) 0.16465(19) 0.47448(12) 0.0248(8) Uani 1 1 d . . .
C67 C 0.57007(11) 0.09927(18) 0.49956(12) 0.0252(8) Uani 1 1 d . . .
C68 C 0.54711(12) 0.06735(19) 0.52945(13) 0.0277(8) Uani 1 1 d . . .
C69 C 0.50060(11) 0.09762(19) 0.53419(14) 0.0274(8) Uani 1 1 d . . .
C70 C 0.47782(11) 0.15915(19) 0.50642(13) 0.0263(8) Uani 1 1 d . . .
C71 C 0.69436(11) 0.45743(18) 0.72117(12) 0.0232(7) Uani 1 1 d . . .
C72 C 0.67343(12) 0.49674(19) 0.75778(12) 0.0262(8) Uani 1 1 d . . .
C73 C 0.72303(12) 0.2567(2) 0.78038(12) 0.0258(8) Uani 1 1 d . . .
C74 C 0.78044(13) 0.2437(2) 0.79030(15) 0.0390(10) Uani 1 1 d . . .
C75 C 0.69736(11) 0.47762(19) 0.57205(12) 0.0226(7) Uani 1 1 d . . .
C76 C 0.67849(14) 0.5446(2) 0.5408(2) 0.0502(13) Uani 1 1 d . . .
C77 C 0.43315(11) 0.4673(2) 0.62975(13) 0.0261(8) Uani 1 1 d . . .
C78 C 0.44767(12) 0.4974(2) 0.68234(13) 0.0295(8) Uani 1 1 d . . .
C79 C 0.77007(11) 0.16592(19) 0.56736(12) 0.0244(7) Uani 1 1 d . . .
C80 C 0.81142(12) 0.1265(2) 0.60784(14) 0.0333(9) Uani 1 1 d . . .
C81 C 0.55679(14) -0.0154(2) 0.68923(16) 0.0385(10) Uani 1 1 d . . .
C82 C 0.5859(2) -0.0269(3) 0.7421(2) 0.0632(16) Uani 1 1 d . . .
C83 C 0.37174(13) 0.2449(2) 0.59991(16) 0.0362(9) Uani 1 1 d . . .
C84 C 0.32658(14) 0.2305(3) 0.5537(2) 0.0516(13) Uani 1 1 d . . .
C85 C 0.64002(12) 0.0426(2) 0.46926(14) 0.0318(9) Uani 1 1 d . . .
C86 C 0.6233(2) 0.0630(3) 0.41681(16) 0.0596(16) Uani 1 1 d . . .
C87 C 0.64649(13) -0.0584(2) 0.59144(15) 0.0340(9) Uani 1 1 d . . .
C88 C 0.70177(14) -0.0796(2) 0.59688(14) 0.0321(9) Uani 1 1 d . . .
C89 C 0.45822(12) 0.2623(2) 0.39961(13) 0.0319(9) Uani 1 1 d . . .
C90 C 0.44124(15) 0.3302(2) 0.37001(14) 0.0391(10) Uani 1 1 d . . .
C91 C 0.5000 0.749(2) 0.7500 0.164(12) Uiso 0.50 2 d SP . .
C92 C 0.4564(13) 0.7195(19) 0.7231(12) 0.227(14) Uiso 0.50 1 d P . .
C93 C 0.4222(9) 0.7571(13) 0.6846(9) 0.153(8) Uiso 0.50 1 d P . .
C94 C 0.3750(12) 0.7797(19) 0.7082(12) 0.109(10) Uiso 0.25 1 d P . .
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
C2 C1 C9 109.9(3) . . ?
C2 C1 C6 108.6(3) . . ?
C9 C1 C6 100.7(2) . . ?
C2 C1 C71 110.9(2) . . ?
C9 C1 C71 110.3(3) . . ?
C6 C1 C71 116.0(3) . . ?
C12 C2 C3 119.0(3) . . ?
C12 C2 C1 121.9(3) . . ?
C3 C2 C1 117.1(3) . . ?
C15 C3 C2 119.4(3) . . ?
C15 C3 C4 109.2(3) . . ?
C2 C3 C4 125.7(3) . . ?
C17 C4 C3 100.4(3) . . ?
C17 C4 C5 112.3(2) . . ?
C3 C4 C5 108.1(2) . . ?
C17 C4 C73 109.0(2) . . ?
C3 C4 C73 118.7(2) . . ?
C5 C4 C73 108.3(3) . . ?
C6 C5 C20 119.4(3) . . ?
C6 C5 C4 118.5(3) . . ?
C20 C5 C4 119.8(3) . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 C1 125.6(3) . . ?
C7 C6 C1 108.9(3) . . ?
C22 C7 C6 121.2(3) . . ?
C22 C7 C8 119.9(3) . . ?
C6 C7 C8 109.4(3) . . ?
C25 C8 C9 121.4(3) . . ?
C25 C8 C7 121.0(3) . . ?
C9 C8 C7 108.5(2) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 C1 124.5(3) . . ?
C8 C9 C1 109.6(3) . . ?
C9 C10 C27 118.2(3) . . ?
C9 C10 C11 123.4(3) . . ?
C27 C10 C11 109.6(3) . . ?
C10 C11 C12 110.0(3) . . ?
C10 C11 C29 100.7(2) . . ?
C12 C11 C29 109.8(3) . . ?
C10 C11 C75 117.5(3) . . ?
C12 C11 C75 107.7(2) . . ?
C29 C11 C75 110.9(3) . . ?
C13 C12 C2 119.3(3) . . ?
C13 C12 C11 115.5(3) . . ?
C2 C12 C11 123.8(3) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 C31 107.5(3) . . ?
C12 C13 C31 123.5(3) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 C33 124.2(3) . . ?
C13 C14 C33 110.7(3) . . ?
C14 C15 C3 121.8(3) . . ?
C14 C15 C16 119.9(3) . . ?
C3 C15 C16 109.2(3) . . ?
C35 C16 C17 121.0(3) . . ?
C35 C16 C15 119.3(3) . . ?
C17 C16 C15 107.5(3) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 C4 123.7(3) . . ?
C16 C17 C4 111.1(3) . . ?
C17 C18 C37 121.6(3) . . ?
C17 C18 C19 119.1(3) . . ?
C37 C18 C19 109.6(3) . . ?
C39 C19 C20 122.2(3) . . ?
C39 C19 C18 108.4(3) . . ?
C20 C19 C18 121.1(3) . . ?
C21 C20 C19 115.3(3) . . ?
C21 C20 C5 118.6(3) . . ?
C19 C20 C5 120.9(3) . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 C41 120.7(3) . . ?
C22 C21 C41 107.6(3) . . ?
C7 C22 C21 119.1(3) . . ?
C7 C22 C23 121.4(3) . . ?
C21 C22 C23 108.2(3) . . ?
C42 C23 C22 107.6(3) . . ?
C42 C23 C24 125.3(3) . . ?
C22 C23 C24 121.3(3) . . ?
C23 C24 C77 116.9(3) . . ?
C23 C24 C25 109.3(2) . . ?
C77 C24 C25 110.9(3) . . ?
C23 C24 C45 107.8(3) . . ?
C77 C24 C45 110.4(2) . . ?
C25 C24 C45 100.1(3) . . ?
C8 C25 C26 118.2(3) . . ?
C8 C25 C24 123.2(3) . . ?
C26 C25 C24 110.6(2) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 C46 120.8(3) . . ?
C25 C26 C46 108.4(3) . . ?
C26 C27 C10 121.1(3) . . ?
C26 C27 C28 120.0(3) . . ?
C10 C27 C28 107.9(3) . . ?
C29 C28 C48 120.0(3) . . ?
C29 C28 C27 110.5(2) . . ?
C48 C28 C27 120.1(3) . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 C11 124.7(3) . . ?
C28 C29 C11 109.2(3) . . ?
C29 C30 C31 117.3(3) . . ?
C29 C30 C50 119.8(3) . . ?
C31 C30 C50 117.4(3) . . ?
C32 C31 C30 122.3(3) . . ?
C32 C31 C13 109.1(3) . . ?
C30 C31 C13 118.8(3) . . ?
C31 C32 C52 120.6(3) . . ?
C31 C32 C33 110.2(3) . . ?
C52 C32 C33 122.1(3) . . ?
C34 C33 C32 109.1(2) . . ?
C34 C33 C14 110.2(3) . . ?
C32 C33 C14 100.2(2) . . ?
C34 C33 C79 114.9(3) . . ?
C32 C33 C79 109.7(3) . . ?
C14 C33 C79 111.7(2) . . ?
C54 C34 C35 111.2(3) . . ?
C54 C34 C33 125.8(3) . . ?
C35 C34 C33 120.0(3) . . ?
C16 C35 C36 119.6(3) . . ?
C16 C35 C34 121.9(3) . . ?
C36 C35 C34 108.7(3) . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 C55 125.1(3) . . ?
C35 C36 C55 107.5(3) . . ?
C36 C37 C18 119.1(3) . . ?
C36 C37 C38 123.4(3) . . ?
C18 C37 C38 108.5(3) . . ?
C57 C38 C39 108.5(3) . . ?
C57 C38 C37 107.0(3) . . ?
C39 C38 C37 101.2(3) . . ?
C57 C38 C81 112.3(3) . . ?
C39 C38 C81 110.1(3) . . ?
C37 C38 C81 117.1(3) . . ?
C19 C39 C40 120.8(3) . . ?
C19 C39 C38 110.3(3) . . ?
C40 C39 C38 123.9(3) . . ?
C41 C40 C39 116.6(3) . . ?
C41 C40 C59 117.4(3) . . ?
C39 C40 C59 119.0(3) . . ?
C40 C41 C21 121.4(3) . . ?
C40 C41 C42 124.1(3) . . ?
C21 C41 C42 106.2(3) . . ?
C23 C42 C41 110.4(3) . . ?
C23 C42 C43 124.4(3) . . ?
C41 C42 C43 121.3(3) . . ?
C42 C43 C44 108.0(3) . . ?
C42 C43 C60 108.1(3) . . ?
C44 C43 C60 101.0(3) . . ?
C42 C43 C83 109.5(3) . . ?
C44 C43 C83 117.5(3) . . ?
C60 C43 C83 112.0(3) . . ?
C45 C44 C62 118.5(3) . . ?
C45 C44 C43 124.1(3) . . ?
C62 C44 C43 109.1(3) . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 C24 122.9(3) . . ?
C46 C45 C24 109.2(3) . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 C26 119.6(3) . . ?
C45 C46 C26 109.6(3) . . ?
C46 C47 C63 120.8(3) . . ?
C46 C47 C48 120.4(3) . . ?
C63 C47 C48 107.5(3) . . ?
C49 C48 C28 120.8(3) . . ?
C49 C48 C47 110.6(3) . . ?
C28 C48 C47 119.2(3) . . ?
C48 C49 C50 120.6(3) . . ?
C48 C49 C64 109.2(3) . . ?
C50 C49 C64 123.6(3) . . ?
C49 C50 C51 118.2(3) . . ?
C49 C50 C30 118.4(3) . . ?
C51 C50 C30 117.9(3) . . ?
C52 C51 C50 122.5(3) . . ?
C52 C51 C66 108.9(3) . . ?
C50 C51 C66 118.6(3) . . ?
C51 C52 C32 119.0(3) . . ?
C51 C52 C53 110.8(3) . . ?
C32 C52 C53 123.4(3) . . ?
C54 C53 C52 109.9(2) . . ?
C54 C53 C67 108.4(3) . . ?
C52 C53 C67 99.1(2) . . ?
C54 C53 C85 113.8(3) . . ?
C52 C53 C85 112.9(3) . . ?
C67 C53 C85 111.8(2) . . ?
C34 C54 C53 122.9(3) . . ?
C34 C54 C55 109.1(3) . . ?
C53 C54 C55 124.5(3) . . ?
C56 C55 C36 106.0(3) . . ?
C56 C55 C87 111.3(3) . . ?
C36 C55 C87 111.3(3) . . ?
C56 C55 C54 109.4(3) . . ?
C36 C55 C54 101.7(3) . . ?
C87 C55 C54 116.2(3) . . ?
C57 C56 C68 108.5(3) . . ?
C57 C56 C55 125.3(3) . . ?
C68 C56 C55 120.2(3) . . ?
C56 C57 C58 109.0(3) . . ?
C56 C57 C38 125.5(3) . . ?
C58 C57 C38 121.5(3) . . ?
C59 C58 C69 121.6(3) . . ?
C59 C58 C57 123.5(3) . . ?
C69 C58 C57 107.6(3) . . ?
C58 C59 C60 115.9(4) . . ?
C58 C59 C40 117.4(3) . . ?
C60 C59 C40 119.1(3) . . ?
C61 C60 C59 121.5(3) . . ?
C61 C60 C43 110.3(3) . . ?
C59 C60 C43 123.8(3) . . ?
C60 C61 C70 122.2(3) . . ?
C60 C61 C62 109.7(3) . . ?
C70 C61 C62 119.6(3) . . ?
C63 C62 C44 121.8(3) . . ?
C63 C62 C61 120.9(3) . . ?
C44 C62 C61 107.7(3) . . ?
C62 C63 C47 118.0(3) . . ?
C62 C63 C64 122.9(3) . . ?
C47 C63 C64 110.1(3) . . ?
C63 C64 C65 111.9(3) . . ?
C63 C64 C89 112.6(2) . . ?
C65 C64 C89 107.7(3) . . ?
C63 C64 C49 100.7(3) . . ?
C65 C64 C49 110.2(2) . . ?
C89 C64 C49 113.6(3) . . ?
C66 C65 C70 119.2(3) . . ?
C66 C65 C64 116.6(3) . . ?
C70 C65 C64 121.5(3) . . ?
C65 C66 C67 121.3(3) . . ?
C65 C66 C51 123.4(3) . . ?
C67 C66 C51 107.3(3) . . ?
C68 C67 C66 119.9(3) . . ?
C68 C67 C53 123.7(3) . . ?
C66 C67 C53 110.4(3) . . ?
C67 C68 C69 119.8(3) . . ?
C67 C68 C56 123.9(3) . . ?
C69 C68 C56 106.7(3) . . ?
C58 C69 C70 122.0(3) . . ?
C58 C69 C68 108.1(3) . . ?
C70 C69 C68 120.3(4) . . ?
C65 C70 C69 119.0(3) . . ?
C65 C70 C61 120.9(3) . . ?
C69 C70 C61 114.5(3) . . ?
F71A C71 F71B 106.9(3) . . ?
F71A C71 C72 105.9(3) . . ?
F71B C71 C72 107.1(2) . . ?
F71A C71 C1 108.8(3) . . ?
F71B C71 C1 110.8(3) . . ?
C72 C71 C1 116.8(3) . . ?
F72A C72 F72C 108.3(3) . . ?
F72A C72 F72B 108.2(3) . . ?
F72C C72 F72B 107.8(3) . . ?
F72A C72 C71 112.1(3) . . ?
F72C C72 C71 109.4(3) . . ?
F72B C72 C71 110.9(3) . . ?
F73A C73 F73B 106.4(3) . . ?
F73A C73 C74 106.9(3) . . ?
F73B C73 C74 107.3(3) . . ?
F73A C73 C4 111.3(2) . . ?
F73B C73 C4 107.2(3) . . ?
C74 C73 C4 117.1(3) . . ?
F74B C74 F74A 108.8(4) . . ?
F74B C74 F74C 108.0(3) . . ?
F74A C74 F74C 107.0(3) . . ?
F74B C74 C73 111.3(3) . . ?
F74A C74 C73 111.5(3) . . ?
F74C C74 C73 110.0(4) . . ?
F75B C75 F75A 106.9(2) . . ?
F75B C75 C76 107.1(3) . . ?
F75A C75 C76 105.0(3) . . ?
F75B C75 C11 110.3(3) . . ?
F75A C75 C11 108.6(3) . . ?
C76 C75 C11 118.3(3) . . ?
F76C C76 F76A 108.7(4) . . ?
F76C C76 F76B 106.1(4) . . ?
F76A C76 F76B 107.8(4) . . ?
F76C C76 C75 112.5(5) . . ?
F76A C76 C75 111.2(3) . . ?
F76B C76 C75 110.4(4) . . ?
F77B C77 F77A 107.2(2) . . ?
F77B C77 C78 106.6(3) . . ?
F77A C77 C78 106.9(3) . . ?
F77B C77 C24 110.6(3) . . ?
F77A C77 C24 109.1(3) . . ?
C78 C77 C24 116.1(2) . . ?
F78C C78 F78B 108.4(3) . . ?
F78C C78 F78A 109.0(3) . . ?
F78B C78 F78A 108.0(3) . . ?
F78C C78 C77 110.6(3) . . ?
F78B C78 C77 109.9(3) . . ?
F78A C78 C77 110.9(3) . . ?
F79B C79 F79A 107.1(3) . . ?
F79B C79 C80 107.3(3) . . ?
F79A C79 C80 106.4(3) . . ?
F79B C79 C33 109.9(2) . . ?
F79A C79 C33 108.3(3) . . ?
C80 C79 C33 117.4(3) . . ?
F80C C80 F80B 107.9(4) . . ?
F80C C80 F80A 108.6(3) . . ?
F80B C80 F80A 107.9(3) . . ?
F80C C80 C79 112.0(3) . . ?
F80B C80 C79 110.7(3) . . ?
F80A C80 C79 109.7(3) . . ?
F81A C81 F81B 106.6(3) . . ?
F81A C81 C82 107.2(4) . . ?
F81B C81 C82 106.5(4) . . ?
F81A C81 C38 111.0(4) . . ?
F81B C81 C38 108.0(3) . . ?
C82 C81 C38 116.9(3) . . ?
F82C C82 F82B 107.5(4) . . ?
F82C C82 F82A 106.1(5) . . ?
F82B C82 F82A 105.1(4) . . ?
F82C C82 C81 115.3(5) . . ?
F82B C82 C81 110.8(5) . . ?
F82A C82 C81 111.5(4) . . ?
F83B C83 F83A 105.9(4) . . ?
F83B C83 C84 107.1(3) . . ?
F83A C83 C84 107.7(3) . . ?
F83B C83 C43 109.7(3) . . ?
F83A C83 C43 108.6(3) . . ?
C84 C83 C43 117.2(4) . . ?
F84B C84 F84C 109.6(5) . . ?
F84B C84 F84A 108.2(4) . . ?
F84C C84 F84A 107.7(4) . . ?
F84B C84 C83 111.6(3) . . ?
F84C C84 C83 110.3(4) . . ?
F84A C84 C83 109.4(4) . . ?
F85A C85 F85B 105.4(3) . . ?
F85A C85 C86 107.4(4) . . ?
F85B C85 C86 106.5(3) . . ?
F85A C85 C53 109.9(2) . . ?
F85B C85 C53 107.4(3) . . ?
C86 C85 C53 119.3(3) . . ?
F86B C86 F86A 105.4(5) . . ?
F86B C86 F86C 108.8(4) . . ?
F86A C86 F86C 108.1(4) . . ?
F86B C86 C85 110.5(4) . . ?
F86A C86 C85 111.5(4) . . ?
F86C C86 C85 112.3(5) . . ?
F87A C87 F87B 107.3(3) . . ?
F87A C87 C88 107.4(3) . . ?
F87B C87 C88 105.0(3) . . ?
F87A C87 C55 110.5(3) . . ?
F87B C87 C55 107.4(3) . . ?
C88 C87 C55 118.5(3) . . ?
F88C C88 F88B 108.4(3) . . ?
F88C C88 F88A 107.6(3) . . ?
F88B C88 F88A 108.5(3) . . ?
F88C C88 C87 112.0(3) . . ?
F88B C88 C87 110.2(3) . . ?
F88A C88 C87 110.1(3) . . ?
F89A C89 F89B 106.8(3) . . ?
F89A C89 C90 106.6(3) . . ?
F89B C89 C90 106.6(3) . . ?
F89A C89 C64 108.5(3) . . ?
F89B C89 C64 108.7(3) . . ?
C90 C89 C64 119.1(3) . . ?
F90C C90 F90B 107.9(4) . . ?
F90C C90 F90A 107.7(3) . . ?
F90B C90 F90A 107.0(4) . . ?
F90C C90 C89 111.9(4) . . ?
F90B C90 C89 110.9(3) . . ?
F90A C90 C89 111.2(3) . . ?
C92 C91 C92 131(5) . 2_656 ?
C91 C92 C93 121(3) . . ?
C92 C93 C94 102(2) . . ?
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 1.351(4) . ?
F71B C71 1.352(3) . ?
F72A C72 1.324(4) . ?
F72B C72 1.341(4) . ?
F72C C72 1.334(4) . ?
F73A C73 1.344(4) . ?
F73B C73 1.371(4) . ?
F74A C74 1.328(5) . ?
F74B C74 1.303(5) . ?
F74C C74 1.334(4) . ?
F75A C75 1.342(4) . ?
F75B C75 1.337(3) . ?
F76A C76 1.320(5) . ?
F76B C76 1.348(6) . ?
F76C C76 1.278(6) . ?
F77A C77 1.361(4) . ?
F77B C77 1.352(4) . ?
F78A C78 1.329(4) . ?
F78B C78 1.326(4) . ?
F78C C78 1.324(4) . ?
F79A C79 1.367(4) . ?
F79B C79 1.343(4) . ?
F80A C80 1.338(4) . ?
F80B C80 1.328(5) . ?
F80C C80 1.317(5) . ?
F81A C81 1.339(5) . ?
F81B C81 1.363(5) . ?
F82A C82 1.365(6) . ?
F82B C82 1.355(7) . ?
F82C C82 1.302(7) . ?
F83A C83 1.367(5) . ?
F83B C83 1.353(5) . ?
F84A C84 1.348(6) . ?
F84B C84 1.290(6) . ?
F84C C84 1.300(6) . ?
F85A C85 1.343(4) . ?
F85B C85 1.381(5) . ?
F86A C86 1.335(5) . ?
F86B C86 1.332(7) . ?
F86C C86 1.339(6) . ?
F87A C87 1.328(4) . ?
F87B C87 1.397(5) . ?
F88A C88 1.330(4) . ?
F88B C88 1.328(4) . ?
F88C C88 1.316(5) . ?
F89A C89 1.351(4) . ?
F89B C89 1.364(5) . ?
F90A C90 1.334(4) . ?
F90B C90 1.333(5) . ?
F90C C90 1.314(5) . ?
C1 C2 1.537(5) . ?
C1 C9 1.543(4) . ?
C1 C6 1.549(5) . ?
C1 C71 1.562(4) . ?
C2 C12 1.411(5) . ?
C2 C3 1.418(4) . ?
C3 C15 1.410(5) . ?
C3 C4 1.544(5) . ?
C4 C17 1.527(5) . ?
C4 C5 1.549(4) . ?
C4 C73 1.569(4) . ?
C5 C6 1.384(5) . ?
C5 C20 1.445(5) . ?
C6 C7 1.430(4) . ?
C7 C22 1.373(5) . ?
C7 C8 1.451(5) . ?
C8 C25 1.394(4) . ?
C8 C9 1.429(4) . ?
C9 C10 1.366(5) . ?
C10 C27 1.442(4) . ?
C10 C11 1.529(5) . ?
C11 C12 1.541(4) . ?
C11 C29 1.559(4) . ?
C11 C75 1.562(5) . ?
C12 C13 1.398(5) . ?
C13 C14 1.398(4) . ?
C13 C31 1.480(4) . ?
C14 C15 1.371(5) . ?
C14 C33 1.535(5) . ?
C15 C16 1.475(5) . ?
C16 C35 1.392(5) . ?
C16 C17 1.398(5) . ?
C17 C18 1.389(5) . ?
C18 C37 1.419(5) . ?
C18 C19 1.469(5) . ?
C19 C39 1.398(4) . ?
C19 C20 1.428(5) . ?
C20 C21 1.415(4) . ?
C21 C22 1.419(5) . ?
C21 C41 1.451(4) . ?
C22 C23 1.480(4) . ?
C23 C42 1.356(5) . ?
C23 C24 1.516(5) . ?
C24 C77 1.542(5) . ?
C24 C25 1.550(4) . ?
C24 C45 1.553(5) . ?
C25 C26 1.401(5) . ?
C26 C27 1.392(5) . ?
C26 C46 1.463(4) . ?
C27 C28 1.445(5) . ?
C28 C29 1.398(4) . ?
C28 C48 1.422(4) . ?
C29 C30 1.395(5) . ?
C30 C31 1.429(4) . ?
C30 C50 1.469(4) . ?
C31 C32 1.386(5) . ?
C32 C52 1.407(4) . ?
C32 C33 1.535(4) . ?
C33 C34 1.520(5) . ?
C33 C79 1.550(5) . ?
C34 C54 1.351(4) . ?
C34 C35 1.463(5) . ?
C35 C36 1.428(5) . ?
C36 C37 1.375(5) . ?
C36 C55 1.546(5) . ?
C37 C38 1.547(4) . ?
C38 C57 1.507(5) . ?
C38 C39 1.540(5) . ?
C38 C81 1.556(5) . ?
C39 C40 1.433(4) . ?
C40 C41 1.382(5) . ?
C40 C59 1.491(5) . ?
C41 C42 1.468(5) . ?
C42 C43 1.519(4) . ?
C43 C44 1.535(5) . ?
C43 C60 1.539(5) . ?
C43 C83 1.555(5) . ?
C44 C45 1.387(5) . ?
C44 C62 1.438(5) . ?
C45 C46 1.414(5) . ?
C46 C47 1.389(5) . ?
C47 C63 1.425(5) . ?
C47 C48 1.467(5) . ?
C48 C49 1.389(5) . ?
C49 C50 1.411(4) . ?
C49 C64 1.562(5) . ?
C50 C51 1.425(5) . ?
C51 C52 1.402(4) . ?
C51 C66 1.475(5) . ?
C52 C53 1.548(5) . ?
C53 C54 1.530(5) . ?
C53 C67 1.548(4) . ?
C53 C85 1.560(5) . ?
C54 C55 1.560(5) . ?
C55 C56 1.523(4) . ?
C55 C87 1.560(5) . ?
C56 C57 1.360(6) . ?
C56 C68 1.479(5) . ?
C57 C58 1.472(4) . ?
C58 C59 1.399(5) . ?
C58 C69 1.412(6) . ?
C59 C60 1.440(5) . ?
C60 C61 1.378(5) . ?
C61 C70 1.440(5) . ?
C61 C62 1.468(5) . ?
C62 C63 1.379(5) . ?
C63 C64 1.536(5) . ?
C64 C65 1.540(5) . ?
C64 C89 1.557(4) . ?
C65 C66 1.391(5) . ?
C65 C70 1.418(5) . ?
C66 C67 1.433(5) . ?
C67 C68 1.354(5) . ?
C68 C69 1.442(5) . ?
C69 C70 1.419(5) . ?
C71 C72 1.536(5) . ?
C73 C74 1.530(5) . ?
C75 C76 1.524(5) . ?
C77 C78 1.543(5) . ?
C79 C80 1.530(5) . ?
C81 C82 1.493(7) . ?
C83 C84 1.527(5) . ?
C85 C86 1.481(6) . ?
C87 C88 1.528(5) . ?
C89 C90 1.508(6) . ?
C91 C92 1.32(3) . ?
C91 C92 1.32(3) 2_656 ?
C92 C93 1.39(3) . ?
C93 C94 1.70(4) . ?
