# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_76cf3clp7a
_database_code_depnum_ccdc_archive 'CCDC 1812768'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'trifluoromethyl [76]fullerene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H16 F42'
_chemical_formula_weight         2063.17

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5151(5)
_cell_length_b                   15.2489(8)
_cell_length_c                   21.0810(7)
_cell_angle_alpha                103.081(2)
_cell_angle_beta                 98.872(4)
_cell_angle_gamma                106.795(5)
_cell_volume                     3646.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      32

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             2036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.332
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55923
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.285
_diffrn_reflns_theta_max         36.626
_diffrn_reflns_theta_full        32.450
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measured_fraction_theta_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             14461
_reflns_number_gt                10442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+7.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0062(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14461
_refine_ls_number_parameters     1371
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.21003(18) 1.44344(16) 0.47121(10) 0.0458(5) Uani 1 1 d . . . . .
F2 F 0.1833(2) 1.54859(16) 0.54767(11) 0.0496(6) Uani 1 1 d . . . . .
F3 F 0.04980(17) 1.41172(16) 0.50157(10) 0.0444(5) Uani 1 1 d . . . . .
F4 F 0.0261(2) 1.53502(17) 0.61631(10) 0.0498(6) Uani 1 1 d . . . . .
F5 F 0.16595(19) 1.66256(15) 0.67737(11) 0.0479(5) Uani 1 1 d . . . . .
F6 F 0.03109(17) 1.59317(15) 0.71957(10) 0.0402(5) Uani 1 1 d . . . . .
F7 F 0.4226(2) 1.75561(14) 0.79431(11) 0.0463(5) Uani 1 1 d . . . . .
F8 F 0.46065(19) 1.70340(14) 0.70035(10) 0.0454(5) Uani 1 1 d . . . . .
F9 F 0.56787(17) 1.70703(14) 0.79203(11) 0.0454(5) Uani 1 1 d . . . . .
F10 F 0.59509(18) 1.61062(15) 0.66607(11) 0.0462(5) Uani 1 1 d . . . . .
F11 F 0.58323(18) 1.49012(15) 0.58729(11) 0.0464(5) Uani 1 1 d . . . . .
F12 F 0.4767(2) 1.57429(17) 0.57072(12) 0.0561(6) Uani 1 1 d . . . . .
F13 F 0.08356(17) 1.24753(16) 0.43234(9) 0.0427(5) Uani 1 1 d . . . . .
F14 F 0.24441(17) 1.25744(16) 0.40429(9) 0.0434(5) Uani 1 1 d . . . . .
F15 F 0.13568(17) 1.12328(15) 0.41196(9) 0.0407(5) Uani 1 1 d . . . . .
F16 F 0.04207(17) 1.52650(16) 0.92712(10) 0.0438(5) Uani 1 1 d . . . . .
F17 F 0.12039(19) 1.65267(16) 0.89817(10) 0.0463(5) Uani 1 1 d . . . . .
F18 F 0.19930(18) 1.63206(15) 0.99017(9) 0.0451(5) Uani 1 1 d . . . . .
F19 F 0.35150(19) 1.74993(14) 0.92715(10) 0.0471(5) Uani 1 1 d . . . . .
F20 F 0.50350(17) 1.71623(14) 0.91327(10) 0.0425(5) Uani 1 1 d . . . . .
F21 F 0.42003(17) 1.67429(14) 0.98880(9) 0.0413(5) Uani 1 1 d . . . . .
F22 F 0.45577(17) 1.25656(15) 0.46242(10) 0.0417(5) Uani 1 1 d . . . . .
F23 F 0.34334(17) 1.10973(15) 0.43010(9) 0.0411(5) Uani 1 1 d . . . . .
F24 F 0.49032(16) 1.15680(15) 0.51315(9) 0.0364(5) Uani 1 1 d . . . . .
F25 F 0.29974(17) 0.88208(15) 0.50588(10) 0.0427(5) Uani 1 1 d . . . . .
F26 F 0.14170(18) 0.81707(14) 0.53213(10) 0.0433(5) Uani 1 1 d . . . . .
F27 F 0.15360(17) 0.92543(15) 0.48073(9) 0.0405(5) Uani 1 1 d . . . . .
F28 F -0.0283(2) 1.2457(2) 0.99809(12) 0.0654(8) Uani 1 1 d . . . . .
F29 F 0.0914(2) 1.1988(2) 1.05468(11) 0.0720(8) Uani 1 1 d . . . . .
F30 F -0.0289(2) 1.1024(2) 0.96467(12) 0.0648(7) Uani 1 1 d . . . . .
F31 F 0.15544(19) 1.40090(19) 1.06804(10) 0.0550(6) Uani 1 1 d . . . . .
F32 F 0.29092(19) 1.34217(17) 1.08486(9) 0.0478(5) Uani 1 1 d . . . . .
F33 F 0.32309(18) 1.47099(15) 1.05513(9) 0.0442(5) Uani 1 1 d . . . . .
F34 F 0.46024(17) 0.91327(15) 0.61797(10) 0.0395(5) Uani 1 1 d . . . . .
F35 F 0.31030(19) 0.79851(14) 0.61753(11) 0.0454(5) Uani 1 1 d . . . . .
F36 F 0.42952(18) 0.88701(14) 0.71054(10) 0.0405(5) Uani 1 1 d . . . . .
F37 F 0.0178(2) 0.83365(16) 0.83640(11) 0.0538(6) Uani 1 1 d . . . . .
F38 F 0.1617(2) 0.79010(15) 0.81597(11) 0.0511(6) Uani 1 1 d . . . . .
F39 F 0.03753(19) 0.79544(14) 0.73545(10) 0.0475(5) Uani 1 1 d . . . . .
F40 F 0.1892(2) 0.91384(16) 0.95001(11) 0.0534(6) Uani 1 1 d . . . . .
F41 F 0.3422(2) 0.92471(16) 0.91331(11) 0.0501(6) Uani 1 1 d . . . . .
F42 F 0.3343(2) 1.04354(16) 0.98757(10) 0.0496(6) Uani 1 1 d . . . . .
C1 C 0.2889(3) 1.5396(2) 0.68816(16) 0.0324(7) Uani 1 1 d . . . . .
C2 C 0.3121(3) 1.4905(2) 0.63479(16) 0.0323(7) Uani 1 1 d . . . . .
C3 C 0.2150(3) 1.4132(2) 0.57716(15) 0.0315(7) Uani 1 1 d . . . . .
C4 C 0.1263(3) 1.3561(2) 0.61072(14) 0.0297(7) Uani 1 1 d . . . . .
C5 C 0.1038(3) 1.4079(2) 0.66799(15) 0.0302(7) Uani 1 1 d . . . . .
C6 C 0.1666(3) 1.5158(2) 0.69822(16) 0.0324(7) Uani 1 1 d . . . . .
C7 C 0.1930(3) 1.5390(2) 0.77339(16) 0.0315(7) Uani 1 1 d . . . . .
C8 C 0.3032(3) 1.5890(2) 0.80386(16) 0.0320(7) Uani 1 1 d . . . . .
C9 C 0.3804(3) 1.5877(2) 0.75574(16) 0.0324(7) Uani 1 1 d . . . . .
C10 C 0.4437(3) 1.5153(2) 0.76568(15) 0.0292(7) Uani 1 1 d . . . . .
C11 C 0.4662(3) 1.4623(2) 0.70873(15) 0.0286(7) Uani 1 1 d . . . . .
C12 C 0.4259(3) 1.4719(2) 0.63882(15) 0.0306(7) Uani 1 1 d . . . . .
C13 C 0.3849(3) 1.3743(2) 0.58852(14) 0.0287(7) Uani 1 1 d . . . . .
C14 C 0.2796(3) 1.3503(2) 0.54979(15) 0.0315(7) Uani 1 1 d . . . . .
C15 C 0.2329(3) 1.2455(2) 0.51414(14) 0.0305(7) Uani 1 1 d . . . . .
C16 C 0.1474(2) 1.2012(2) 0.55161(14) 0.0283(7) Uani 1 1 d . . . . .
C17 C 0.0971(3) 1.2541(2) 0.59622(14) 0.0297(7) Uani 1 1 d . . . . .
C18 C 0.0439(2) 1.2052(2) 0.64052(14) 0.0285(7) Uani 1 1 d . . . . .
C19 C 0.0161(2) 1.2603(2) 0.69401(14) 0.0279(7) Uani 1 1 d . . . . .
C20 C 0.0483(2) 1.3597(2) 0.70941(15) 0.0299(7) Uani 1 1 d . . . . .
C21 C 0.0609(3) 1.3974(2) 0.78238(15) 0.0303(7) Uani 1 1 d . . . . .
C22 C 0.1344(3) 1.4875(2) 0.81386(15) 0.0302(7) Uani 1 1 d . . . . .
C23 C 0.2066(3) 1.5316(2) 0.88650(15) 0.0312(7) Uani 1 1 d . . . . .
C24 C 0.3296(3) 1.5872(2) 0.87502(15) 0.0320(7) Uani 1 1 d . . . . .
C25 C 0.3918(3) 1.5157(2) 0.87642(15) 0.0290(7) Uani 1 1 d . . . . .
C26 C 0.4465(2) 1.4840(2) 0.82514(14) 0.0279(7) Uani 1 1 d . . . . .
C27 C 0.4734(2) 1.3983(2) 0.82576(14) 0.0253(6) Uani 1 1 d . . . . .
C28 C 0.5034(2) 1.3528(2) 0.76936(14) 0.0247(6) Uani 1 1 d . . . . .
C29 C 0.4964(2) 1.3819(2) 0.71103(14) 0.0264(7) Uani 1 1 d . . . . .
C30 C 0.4743(2) 1.2951(2) 0.65381(14) 0.0261(6) Uani 1 1 d . . . . .
C31 C 0.4174(2) 1.2936(2) 0.59293(14) 0.0277(7) Uani 1 1 d . . . . .
C32 C 0.3366(3) 1.2077(2) 0.53463(14) 0.0289(7) Uani 1 1 d . . . . .
C33 C 0.2781(3) 1.1203(2) 0.55519(14) 0.0282(7) Uani 1 1 d . . . . .
C34 C 0.1624(3) 1.1183(2) 0.56021(14) 0.0290(7) Uani 1 1 d . . . . .
C35 C 0.1068(2) 1.0681(2) 0.60275(14) 0.0274(7) Uani 1 1 d . . . . .
C36 C 0.0488(2) 1.1130(2) 0.64511(15) 0.0293(7) Uani 1 1 d . . . . .
C37 C 0.0295(3) 1.0812(2) 0.70360(15) 0.0289(7) Uani 1 1 d . . . . .
C38 C 0.0079(3) 1.1441(2) 0.75967(15) 0.0308(7) Uani 1 1 d . . . . .
C39 C 0.0019(2) 1.2319(2) 0.75362(14) 0.0290(7) Uani 1 1 d . . . . .
C40 C 0.0299(2) 1.3143(2) 0.80839(15) 0.0295(7) Uani 1 1 d . . . . .
C41 C 0.0653(3) 1.3078(2) 0.87353(15) 0.0310(7) Uani 1 1 d . . . . .
C42 C 0.1600(3) 1.3789(2) 0.92685(15) 0.0310(7) Uani 1 1 d . . . . .
C43 C 0.2341(3) 1.4593(2) 0.91917(14) 0.0301(7) Uani 1 1 d . . . . .
C44 C 0.3495(3) 1.4588(2) 0.91502(14) 0.0286(7) Uani 1 1 d . . . . .
C45 C 0.3789(3) 1.3751(2) 0.91751(14) 0.0267(6) Uani 1 1 d . . . . .
C46 C 0.4392(2) 1.3423(2) 0.87128(14) 0.0262(6) Uani 1 1 d . . . . .
C47 C 0.4337(2) 1.2431(2) 0.85690(14) 0.0262(6) Uani 1 1 d . . . . .
C48 C 0.4589(2) 1.1978(2) 0.79504(14) 0.0249(6) Uani 1 1 d . . . . .
C49 C 0.4929(2) 1.2533(2) 0.75278(14) 0.0246(6) Uani 1 1 d . . . . .
C50 C 0.4738(2) 1.2169(2) 0.68240(14) 0.0245(6) Uani 1 1 d . . . . .
C51 C 0.4179(2) 1.1176(2) 0.65303(14) 0.0254(6) Uani 1 1 d . . . . .
C52 C 0.3283(3) 1.0727(2) 0.59120(14) 0.0283(7) Uani 1 1 d . . . . .
C53 C 0.2496(3) 0.9777(2) 0.59527(14) 0.0281(7) Uani 1 1 d . . . . .
C54 C 0.1452(3) 0.9953(2) 0.61781(15) 0.0289(7) Uani 1 1 d . . . . .
C55 C 0.1254(3) 0.9634(2) 0.67193(15) 0.0302(7) Uani 1 1 d . . . . .
C56 C 0.0661(3) 1.0050(2) 0.71631(15) 0.0310(7) Uani 1 1 d . . . . .
C57 C 0.0826(3) 0.9945(2) 0.78267(16) 0.0317(7) Uani 1 1 d . . . . .
C58 C 0.0675(3) 1.0572(2) 0.83601(16) 0.0335(8) Uani 1 1 d . . . . .
C59 C 0.0301(3) 1.1347(2) 0.82625(15) 0.0308(7) Uani 1 1 d . . . . .
C60 C 0.0563(3) 1.2164(3) 0.88076(15) 0.0322(7) Uani 1 1 d . . . . .
C61 C 0.1230(3) 1.2230(3) 0.94990(15) 0.0346(8) Uani 1 1 d . . . . .
C62 C 0.2096(3) 1.3282(2) 0.97152(15) 0.0324(7) Uani 1 1 d . . . . .
C63 C 0.3141(3) 1.3123(2) 0.94811(14) 0.0300(7) Uani 1 1 d . . . . .
C64 C 0.3096(3) 1.2185(2) 0.93565(14) 0.0308(7) Uani 1 1 d . . . . .
C65 C 0.3708(3) 1.1821(2) 0.89029(14) 0.0287(7) Uani 1 1 d . . . . .
C66 C 0.3334(3) 1.0802(2) 0.86167(15) 0.0294(7) Uani 1 1 d . . . . .
C67 C 0.3526(3) 1.0381(2) 0.80202(15) 0.0291(7) Uani 1 1 d . . . . .
C68 C 0.4158(2) 1.0962(2) 0.76583(14) 0.0253(6) Uani 1 1 d . . . . .
C69 C 0.3981(2) 1.0594(2) 0.69622(14) 0.0251(6) Uani 1 1 d . . . . .
C70 C 0.3131(3) 0.9588(2) 0.65863(15) 0.0287(7) Uani 1 1 d . . . . .
C71 C 0.2216(3) 0.9351(2) 0.69817(16) 0.0303(7) Uani 1 1 d . . . . .
C72 C 0.2539(3) 0.9528(2) 0.76583(16) 0.0304(7) Uani 1 1 d . . . . .
C73 C 0.1639(3) 0.9435(2) 0.80617(16) 0.0329(7) Uani 1 1 d . . . . .
C74 C 0.2296(3) 1.0136(2) 0.87790(16) 0.0324(7) Uani 1 1 d . . . . .
C75 C 0.1512(3) 1.0684(2) 0.89641(17) 0.0358(8) Uani 1 1 d . . . . .
C76 C 0.1976(3) 1.1599(3) 0.94052(17) 0.0361(8) Uani 1 1 d . . . . .
C77 C 0.1627(3) 1.4551(3) 0.52398(17) 0.0392(8) Uani 1 1 d . . . . .
C78 C 0.0967(3) 1.5774(3) 0.67644(17) 0.0382(8) Uani 1 1 d . . . . .
C79 C 0.4598(3) 1.6898(2) 0.76050(18) 0.0393(8) Uani 1 1 d . . . . .
C80 C 0.5218(3) 1.5386(3) 0.61603(17) 0.0376(8) Uani 1 1 d . . . . .
C81 C 0.1746(3) 1.2180(3) 0.43947(16) 0.0370(8) Uani 1 1 d . . . . .
C82 C 0.1429(3) 1.5875(3) 0.92662(17) 0.0387(8) Uani 1 1 d . . . . .
C83 C 0.4010(3) 1.6834(2) 0.92679(17) 0.0370(8) Uani 1 1 d . . . . .
C84 C 0.4062(3) 1.1826(2) 0.48341(15) 0.0328(7) Uani 1 1 d . . . . .
C85 C 0.2119(3) 0.8988(3) 0.52827(16) 0.0366(8) Uani 1 1 d . . . . .
C86 C 0.0387(3) 1.1934(3) 0.99317(18) 0.0494(11) Uani 1 1 d . . . . .
C87 C 0.2439(3) 1.3857(3) 1.04547(16) 0.0402(8) Uani 1 1 d . . . . .
C88 C 0.3779(3) 0.8882(2) 0.65025(16) 0.0350(8) Uani 1 1 d . . . . .
C89 C 0.0952(3) 0.8392(3) 0.79907(18) 0.0406(9) Uani 1 1 d . . . . .
C90 C 0.2728(3) 0.9721(3) 0.93231(17) 0.0383(8) Uani 1 1 d . . . . .
C01 C 0.2967(5) 0.9443(5) 0.1556(3) 0.0615(17) Uani 0.785(6) 1 d . . P A 1
C02 C 0.2625(5) 1.0197(5) 0.1451(3) 0.0610(17) Uani 0.785(6) 1 d . . P A 1
H02 H 0.2568 1.0313 0.1025 0.073 Uiso 0.785(6) 1 calc R U P A 1
C03 C 0.2366(5) 1.0781(4) 0.1969(3) 0.070(2) Uani 0.785(6) 1 d . . P A 1
H03 H 0.2117 1.1292 0.1901 0.083 Uiso 0.785(6) 1 calc R U P A 1
C04 C 0.2480(5) 1.0600(5) 0.2592(3) 0.088(2) Uani 0.785(6) 1 d . . P A 1
H04 H 0.2340 1.1015 0.2955 0.106 Uiso 0.785(6) 1 calc R U P A 1
C05 C 0.2787(5) 0.9848(6) 0.2695(3) 0.069(2) Uani 0.785(6) 1 d . . P A 1
H05 H 0.2821 0.9719 0.3117 0.082 Uiso 0.785(6) 1 calc R U P A 1
C06 C 0.3038(5) 0.9294(5) 0.2196(3) 0.0679(19) Uani 0.785(6) 1 d . . P A 1
H06 H 0.3273 0.8780 0.2273 0.081 Uiso 0.785(6) 1 calc R U P A 1
C07 C 0.3277(6) 0.8797(5) 0.1002(4) 0.0757(19) Uiso 0.785(6) 1 d . . P A 1
H07A H 0.2708 0.8630 0.0580 0.114 Uiso 0.785(6) 1 calc R U P A 1
H07B H 0.3285 0.8213 0.1120 0.114 Uiso 0.785(6) 1 calc R U P A 1
H07C H 0.4039 0.9133 0.0949 0.114 Uiso 0.785(6) 1 calc R U P A 1
C01A C 0.308(2) 0.9874(16) 0.1979(12) 0.139(16) Uiso 0.215(6) 1 d G . P A 2
C02A C 0.370(2) 1.0171(12) 0.1527(13) 0.116(12) Uiso 0.215(6) 1 d G . P A 2
H02A H 0.4011 1.0832 0.1564 0.140 Uiso 0.215(6) 1 calc R U P A 2
C03A C 0.3867(19) 0.9499(17) 0.1019(11) 0.090(9) Uiso 0.215(6) 1 d G . P A 2
H03A H 0.4289 0.9702 0.0710 0.108 Uiso 0.215(6) 1 calc R U P A 2
C04A C 0.342(2) 0.8531(15) 0.0964(11) 0.200 Uiso 0.215(6) 1 d G U P A 2
H04A H 0.3528 0.8072 0.0617 0.240 Uiso 0.215(6) 1 calc R U P A 2
C05A C 0.2798(19) 0.8235(13) 0.1416(12) 0.085(8) Uiso 0.215(6) 1 d G . P A 2
H05A H 0.2489 0.7573 0.1378 0.102 Uiso 0.215(6) 1 calc R U P A 2
C06A C 0.263(2) 0.8906(18) 0.1924(11) 0.103(12) Uiso 0.215(6) 1 d G . P A 2
H06A H 0.2210 0.8704 0.2233 0.123 Uiso 0.215(6) 1 calc R U P A 2
C07A C 0.2480(5) 1.0600(5) 0.2592(3) 0.088(2) Uani 0.215(6) 1 d . . P A 2
H07D H 0.2735 1.1267 0.2583 0.132 Uiso 0.215(6) 1 calc R U P A 2
H07E H 0.2755 1.0569 0.3045 0.132 Uiso 0.215(6) 1 calc R U P A 2
H07F H 0.1639 1.0338 0.2466 0.132 Uiso 0.215(6) 1 calc R U P A 2
C08 C -0.2351(9) 1.3661(13) 0.6574(9) 0.104(5) Uani 0.588(11) 1 d . U P . .
C09 C -0.2112(5) 1.4665(5) 0.7124(6) 0.103(3) Uani 1 1 d . U . . .
C010 C -0.1995(9) 1.4983(14) 0.7715(7) 0.100(5) Uani 0.588(11) 1 d . U P . .
C011 C -0.2049(8) 1.4253(10) 0.8041(9) 0.096(4) Uani 0.588(11) 1 d . U P . .
C012 C -0.2241(7) 1.3369(9) 0.7703(6) 0.072(4) Uani 0.588(11) 1 d . . P . .
C013 C -0.2394(4) 1.2975(5) 0.7085(4) 0.089(2) Uani 1 1 d . . . . .
C014 C -0.2419(7) 1.3441(8) 0.6032(6) 0.073(3) Uani 0.588(11) 1 d . . P . .
C015 C -0.2202(10) 1.4380(16) 0.6559(6) 0.065(4) Uani 0.412(11) 1 d . . P . .
C016 C -0.2514(8) 1.2789(13) 0.6458(6) 0.067(5) Uani 0.412(11) 1 d . . P . .
C017 C -0.2169(13) 1.396(2) 0.7550(8) 0.081(6) Uani 0.412(11) 1 d . U P . .
C018 C -0.1885(12) 1.5776(11) 0.7663(7) 0.072(4) Uani 0.412(11) 1 d . . P . .
C019 C -0.2156(13) 1.3548(18) 0.8354(9) 0.111(7) Uani 0.412(11) 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C77 1.339(4) . ?
F2 C77 1.332(4) . ?
F3 C77 1.331(4) . ?
F4 C78 1.327(4) . ?
F5 C78 1.330(4) . ?
F6 C78 1.344(4) . ?
F7 C79 1.335(4) . ?
F8 C79 1.332(4) . ?
F9 C79 1.333(4) . ?
F10 C80 1.324(4) . ?
F11 C80 1.332(4) . ?
F12 C80 1.332(4) . ?
F13 C81 1.340(4) . ?
F14 C81 1.332(4) . ?
F15 C81 1.337(4) . ?
F16 C82 1.337(4) . ?
F17 C82 1.345(4) . ?
F18 C82 1.332(4) . ?
F19 C83 1.332(4) . ?
F20 C83 1.335(4) . ?
F21 C83 1.338(4) . ?
F22 C84 1.326(4) . ?
F23 C84 1.332(4) . ?
F24 C84 1.343(4) . ?
F25 C85 1.328(4) . ?
F26 C85 1.329(4) . ?
F27 C85 1.354(4) . ?
F28 C86 1.314(5) . ?
F29 C86 1.334(5) . ?
F30 C86 1.338(5) . ?
F31 C87 1.329(4) . ?
F32 C87 1.342(4) . ?
F33 C87 1.337(4) . ?
F34 C88 1.333(4) . ?
F35 C88 1.337(4) . ?
F36 C88 1.341(4) . ?
F37 C89 1.335(4) . ?
F38 C89 1.330(5) . ?
F39 C89 1.335(4) . ?
F40 C90 1.325(4) . ?
F41 C90 1.332(4) . ?
F42 C90 1.342(4) . ?
C1 C2 1.326(5) . ?
C1 C6 1.527(5) . ?
C1 C9 1.555(4) . ?
C2 C12 1.524(5) . ?
C2 C3 1.553(4) . ?
C3 C14 1.500(5) . ?
C3 C77 1.559(5) . ?
C3 C4 1.566(4) . ?
C4 C5 1.402(5) . ?
C4 C17 1.438(5) . ?
C5 C20 1.403(4) . ?
C5 C6 1.534(5) . ?
C6 C7 1.504(4) . ?
C6 C78 1.550(5) . ?
C7 C8 1.339(5) . ?
C7 C22 1.430(5) . ?
C8 C24 1.494(4) . ?
C8 C9 1.506(5) . ?
C9 C79 1.558(5) . ?
C9 C10 1.565(5) . ?
C10 C11 1.404(5) . ?
C10 C26 1.437(4) . ?
C11 C29 1.391(5) . ?
C11 C12 1.536(4) . ?
C12 C13 1.510(5) . ?
C12 C80 1.550(4) . ?
C13 C14 1.339(4) . ?
C13 C31 1.420(5) . ?
C14 C15 1.498(5) . ?
C15 C16 1.519(4) . ?
C15 C81 1.535(4) . ?
C15 C32 1.604(5) . ?
C16 C34 1.377(5) . ?
C16 C17 1.436(4) . ?
C17 C18 1.445(4) . ?
C18 C19 1.400(4) . ?
C18 C36 1.450(5) . ?
C19 C20 1.395(5) . ?
C19 C39 1.439(4) . ?
C20 C21 1.481(4) . ?
C21 C22 1.358(5) . ?
C21 C40 1.467(5) . ?
C22 C23 1.539(4) . ?
C23 C43 1.516(5) . ?
C23 C82 1.533(5) . ?
C23 C24 1.612(5) . ?
C24 C25 1.516(5) . ?
C24 C83 1.536(4) . ?
C25 C44 1.372(4) . ?
C25 C26 1.433(5) . ?
C26 C27 1.443(5) . ?
C27 C28 1.397(4) . ?
C27 C46 1.456(4) . ?
C28 C29 1.398(4) . ?
C28 C49 1.440(4) . ?
C29 C30 1.499(4) . ?
C30 C31 1.360(4) . ?
C30 C50 1.452(4) . ?
C31 C32 1.540(4) . ?
C32 C33 1.515(4) . ?
C32 C84 1.539(4) . ?
C33 C52 1.366(5) . ?
C33 C34 1.460(4) . ?
C34 C35 1.439(4) . ?
C35 C54 1.409(5) . ?
C35 C36 1.416(4) . ?
C36 C37 1.452(4) . ?
C37 C56 1.428(5) . ?
C37 C38 1.458(4) . ?
C38 C39 1.395(5) . ?
C38 C59 1.436(4) . ?
C39 C40 1.415(4) . ?
C40 C41 1.411(4) . ?
C41 C60 1.412(5) . ?
C41 C42 1.462(4) . ?
C42 C43 1.367(5) . ?
C42 C62 1.516(5) . ?
C43 C44 1.463(4) . ?
C44 C45 1.435(5) . ?
C45 C63 1.409(4) . ?
C45 C46 1.412(4) . ?
C46 C47 1.453(4) . ?
C47 C65 1.423(4) . ?
C47 C48 1.456(4) . ?
C48 C49 1.393(4) . ?
C48 C68 1.434(4) . ?
C49 C50 1.417(4) . ?
C50 C51 1.413(4) . ?
C51 C69 1.409(4) . ?
C51 C52 1.458(4) . ?
C52 C53 1.528(4) . ?
C53 C54 1.529(4) . ?
C53 C85 1.538(4) . ?
C53 C70 1.574(4) . ?
C54 C55 1.367(4) . ?
C55 C56 1.431(4) . ?
C55 C71 1.464(5) . ?
C56 C57 1.434(4) . ?
C57 C58 1.377(5) . ?
C57 C73 1.538(5) . ?
C58 C59 1.435(5) . ?
C58 C75 1.461(5) . ?
C59 C60 1.406(5) . ?
C60 C61 1.530(4) . ?
C61 C76 1.524(5) . ?
C61 C86 1.535(5) . ?
C61 C62 1.571(5) . ?
C62 C63 1.530(5) . ?
C62 C87 1.530(4) . ?
C63 C64 1.377(5) . ?
C64 C65 1.429(4) . ?
C64 C76 1.461(4) . ?
C65 C66 1.437(5) . ?
C66 C67 1.367(4) . ?
C66 C74 1.539(4) . ?
C67 C68 1.442(4) . ?
C67 C72 1.460(4) . ?
C68 C69 1.404(4) . ?
C69 C70 1.536(4) . ?
C70 C88 1.520(5) . ?
C70 C71 1.527(4) . ?
C71 C72 1.362(4) . ?
C72 C73 1.506(4) . ?
C73 C89 1.534(5) . ?
C73 C74 1.575(4) . ?
C74 C75 1.503(5) . ?
C74 C90 1.530(5) . ?
C75 C76 1.389(5) . ?
C01 C02 1.387(9) . ?
C01 C06 1.412(9) . ?
C01 C07 1.525(9) . ?
C02 C03 1.388(8) . ?
C03 C04 1.398(9) . ?
C04 C05 1.361(10) . ?
C05 C06 1.331(9) . ?
C01A C02A 1.3900 . ?
C01A C06A 1.3900 . ?
C01A C07A 1.899(19) . ?
C02A C03A 1.3900 . ?
C03A C04A 1.3900 . ?
C04A C05A 1.3900 . ?
C05A C06A 1.3900 . ?
C08 C015 1.07(2) . ?
C08 C014 1.100(17) . ?
C08 C016 1.25(2) . ?
C08 C09 1.613(19) . ?
C08 C013 1.659(19) . ?
C08 C017 1.97(3) . ?
C09 C015 1.146(14) . ?
C09 C010 1.199(14) . ?
C09 C017 1.55(2) . ?
C09 C018 1.730(15) . ?
C010 C018 1.21(2) . ?
C010 C011 1.43(2) . ?
C010 C017 1.46(3) . ?
C011 C017 0.999(19) . ?
C011 C012 1.307(18) . ?
C011 C019 1.37(3) . ?
C012 C017 1.01(2) . ?
C012 C013 1.264(13) . ?
C012 C019 1.32(2) . ?
C013 C016 1.264(13) . ?
C013 C017 1.51(3) . ?
C014 C016 1.48(2) . ?
C014 C015 1.52(2) . ?
C017 C019 1.93(3) . ?

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 C6 121.0(3) . . ?
C2 C1 C9 121.2(3) . . ?
C6 C1 C9 112.1(3) . . ?
C1 C2 C12 121.3(3) . . ?
C1 C2 C3 121.3(3) . . ?
C12 C2 C3 112.0(3) . . ?
C14 C3 C2 100.2(3) . . ?
C14 C3 C77 112.7(3) . . ?
C2 C3 C77 113.1(3) . . ?
C14 C3 C4 107.9(3) . . ?
C2 C3 C4 106.9(2) . . ?
C77 C3 C4 114.9(3) . . ?
C5 C4 C17 119.9(3) . . ?
C5 C4 C3 117.4(3) . . ?
C17 C4 C3 120.1(3) . . ?
C4 C5 C20 119.9(3) . . ?
C4 C5 C6 121.4(3) . . ?
C20 C5 C6 116.5(3) . . ?
C7 C6 C1 99.3(2) . . ?
C7 C6 C5 108.9(3) . . ?
C1 C6 C5 108.9(3) . . ?
C7 C6 C78 108.7(3) . . ?
C1 C6 C78 116.6(3) . . ?
C5 C6 C78 113.4(3) . . ?
C8 C7 C22 112.4(3) . . ?
C8 C7 C6 114.5(3) . . ?
C22 C7 C6 128.2(3) . . ?
C7 C8 C24 111.4(3) . . ?
C7 C8 C9 112.1(3) . . ?
C24 C8 C9 127.3(3) . . ?
C8 C9 C1 100.1(3) . . ?
C8 C9 C79 112.5(3) . . ?
C1 C9 C79 112.9(3) . . ?
C8 C9 C10 108.0(3) . . ?
C1 C9 C10 106.9(3) . . ?
C79 C9 C10 115.3(3) . . ?
C11 C10 C26 120.1(3) . . ?
C11 C10 C9 117.5(3) . . ?
C26 C10 C9 119.8(3) . . ?
C29 C11 C10 119.8(3) . . ?
C29 C11 C12 116.6(3) . . ?
C10 C11 C12 121.3(3) . . ?
C13 C12 C2 99.3(3) . . ?
C13 C12 C11 108.8(3) . . ?
C2 C12 C11 108.8(3) . . ?
C13 C12 C80 107.8(3) . . ?
C2 C12 C80 117.7(3) . . ?
C11 C12 C80 113.2(3) . . ?
C14 C13 C31 112.8(3) . . ?
C14 C13 C12 114.0(3) . . ?
C31 C13 C12 128.2(3) . . ?
C13 C14 C15 110.8(3) . . ?
C13 C14 C3 112.4(3) . . ?
C15 C14 C3 127.8(3) . . ?
C14 C15 C16 105.8(3) . . ?
C14 C15 C81 115.8(3) . . ?
C16 C15 C81 109.7(2) . . ?
C14 C15 C32 104.2(2) . . ?
C16 C15 C32 101.9(2) . . ?
C81 C15 C32 117.9(3) . . ?
C34 C16 C17 120.8(3) . . ?
C34 C16 C15 109.6(3) . . ?
C17 C16 C15 124.4(3) . . ?
C16 C17 C4 122.1(3) . . ?
C16 C17 C18 115.5(3) . . ?
C4 C17 C18 119.9(3) . . ?
C19 C18 C17 117.2(3) . . ?
C19 C18 C36 116.8(3) . . ?
C17 C18 C36 123.5(3) . . ?
C20 C19 C18 122.6(3) . . ?
C20 C19 C39 109.3(3) . . ?
C18 C19 C39 122.5(3) . . ?
C19 C20 C5 120.3(3) . . ?
C19 C20 C21 107.6(3) . . ?
C5 C20 C21 126.8(3) . . ?
C22 C21 C40 129.3(3) . . ?
C22 C21 C20 117.9(3) . . ?
C40 C21 C20 106.7(3) . . ?
C21 C22 C7 117.0(3) . . ?
C21 C22 C23 130.1(3) . . ?
C7 C22 C23 107.4(3) . . ?
C43 C23 C82 111.5(3) . . ?
C43 C23 C22 113.9(3) . . ?
C82 C23 C22 107.9(3) . . ?
C43 C23 C24 102.0(3) . . ?
C82 C23 C24 120.1(3) . . ?
C22 C23 C24 101.2(2) . . ?
C8 C24 C25 106.2(3) . . ?
C8 C24 C83 116.0(3) . . ?
C25 C24 C83 110.0(3) . . ?
C8 C24 C23 103.9(2) . . ?
C25 C24 C23 102.2(3) . . ?
C83 C24 C23 117.1(3) . . ?
C44 C25 C26 121.4(3) . . ?
C44 C25 C24 109.6(3) . . ?
C26 C25 C24 124.0(3) . . ?
C25 C26 C10 122.5(3) . . ?
C25 C26 C27 115.4(3) . . ?
C10 C26 C27 119.4(3) . . ?
C28 C27 C26 117.7(3) . . ?
C28 C27 C46 116.7(3) . . ?
C26 C27 C46 123.0(3) . . ?
C27 C28 C29 122.1(3) . . ?
C27 C28 C49 122.9(3) . . ?
C29 C28 C49 109.5(3) . . ?
C11 C29 C28 120.6(3) . . ?
C11 C29 C30 127.1(3) . . ?
C28 C29 C30 106.8(3) . . ?
C31 C30 C50 129.8(3) . . ?
C31 C30 C29 116.9(3) . . ?
C50 C30 C29 107.0(2) . . ?
C30 C31 C13 117.7(3) . . ?
C30 C31 C32 129.4(3) . . ?
C13 C31 C32 107.5(3) . . ?
C33 C32 C84 110.3(3) . . ?
C33 C32 C31 114.7(2) . . ?
C84 C32 C31 108.1(2) . . ?
C33 C32 C15 102.6(2) . . ?
C84 C32 C15 119.8(2) . . ?
C31 C32 C15 101.3(3) . . ?
C52 C33 C34 117.6(3) . . ?
C52 C33 C32 127.8(3) . . ?
C34 C33 C32 109.2(3) . . ?
C16 C34 C35 122.7(3) . . ?
C16 C34 C33 109.5(3) . . ?
C35 C34 C33 119.5(3) . . ?
C54 C35 C36 120.4(3) . . ?
C54 C35 C34 117.4(3) . . ?
C36 C35 C34 118.5(3) . . ?
C35 C36 C18 117.8(3) . . ?
C35 C36 C37 118.1(3) . . ?
C18 C36 C37 121.3(3) . . ?
C56 C37 C36 120.2(3) . . ?
C56 C37 C38 117.4(3) . . ?
C36 C37 C38 119.6(3) . . ?
C39 C38 C59 117.0(3) . . ?
C39 C38 C37 118.1(3) . . ?
C59 C38 C37 121.7(3) . . ?
C38 C39 C40 124.2(3) . . ?
C38 C39 C19 121.6(3) . . ?
C40 C39 C19 109.2(3) . . ?
C41 C40 C39 118.3(3) . . ?
C41 C40 C21 129.2(3) . . ?
C39 C40 C21 107.2(3) . . ?
C40 C41 C60 117.6(3) . . ?
C40 C41 C42 126.1(3) . . ?
C60 C41 C42 108.4(3) . . ?
C43 C42 C41 124.5(3) . . ?
C43 C42 C62 117.2(3) . . ?
C41 C42 C62 108.7(3) . . ?
C42 C43 C44 117.0(3) . . ?
C42 C43 C23 128.5(3) . . ?
C44 C43 C23 109.4(3) . . ?
C25 C44 C45 122.4(3) . . ?
C25 C44 C43 109.6(3) . . ?
C45 C44 C43 119.7(3) . . ?
C63 C45 C46 120.4(3) . . ?
C63 C45 C44 117.3(3) . . ?
C46 C45 C44 118.6(3) . . ?
C45 C46 C47 118.5(3) . . ?
C45 C46 C27 117.9(3) . . ?
C47 C46 C27 120.9(3) . . ?
C65 C47 C46 120.0(3) . . ?
C65 C47 C48 117.4(3) . . ?
C46 C47 C48 119.7(3) . . ?
C49 C48 C68 116.7(3) . . ?
C49 C48 C47 118.2(3) . . ?
C68 C48 C47 122.0(3) . . ?
C48 C49 C50 124.3(3) . . ?
C48 C49 C28 121.3(3) . . ?
C50 C49 C28 109.2(3) . . ?
C51 C50 C49 118.0(3) . . ?
C51 C50 C30 129.3(3) . . ?
C49 C50 C30 107.5(3) . . ?
C69 C51 C50 117.8(3) . . ?
C69 C51 C52 108.5(3) . . ?
C50 C51 C52 125.9(3) . . ?
C33 C52 C51 125.2(3) . . ?
C33 C52 C53 116.3(3) . . ?
C51 C52 C53 108.9(3) . . ?
C52 C53 C54 107.7(3) . . ?
C52 C53 C85 112.5(3) . . ?
C54 C53 C85 110.7(2) . . ?
C52 C53 C70 105.3(2) . . ?
C54 C53 C70 101.8(2) . . ?
C85 C53 C70 118.0(3) . . ?
C55 C54 C35 122.0(3) . . ?
C55 C54 C53 112.5(3) . . ?
C35 C54 C53 120.7(3) . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 C71 109.4(3) . . ?
C56 C55 C71 120.5(3) . . ?
C37 C56 C55 118.9(3) . . ?
C37 C56 C57 119.7(3) . . ?
C55 C56 C57 117.4(3) . . ?
C58 C57 C56 122.4(3) . . ?
C58 C57 C73 111.4(3) . . ?
C56 C57 C73 121.4(3) . . ?
C57 C58 C59 120.4(3) . . ?
C57 C58 C75 109.0(3) . . ?
C59 C58 C75 121.4(3) . . ?
C60 C59 C58 119.1(3) . . ?
C60 C59 C38 118.4(3) . . ?
C58 C59 C38 118.2(3) . . ?
C59 C60 C41 123.4(3) . . ?
C59 C60 C61 120.9(3) . . ?
C41 C60 C61 111.4(3) . . ?
C76 C61 C60 108.4(3) . . ?
C76 C61 C86 112.3(3) . . ?
C60 C61 C86 109.7(3) . . ?
C76 C61 C62 104.8(3) . . ?
C60 C61 C62 101.3(3) . . ?
C86 C61 C62 119.4(3) . . ?
C42 C62 C63 107.4(3) . . ?
C42 C62 C87 112.0(3) . . ?
C63 C62 C87 110.5(3) . . ?
C42 C62 C61 105.8(3) . . ?
C63 C62 C61 101.2(3) . . ?
C87 C62 C61 118.9(3) . . ?
C64 C63 C45 121.7(3) . . ?
C64 C63 C62 112.7(3) . . ?
C45 C63 C62 120.9(3) . . ?
C63 C64 C65 120.2(3) . . ?
C63 C64 C76 109.2(3) . . ?
C65 C64 C76 121.9(3) . . ?
C47 C65 C64 119.2(3) . . ?
C47 C65 C66 119.5(3) . . ?
C64 C65 C66 117.3(3) . . ?
C67 C66 C65 122.9(3) . . ?
C67 C66 C74 111.3(3) . . ?
C65 C66 C74 121.2(3) . . ?
C66 C67 C68 120.1(3) . . ?
C66 C67 C72 109.5(3) . . ?
C68 C67 C72 120.2(3) . . ?
C69 C68 C48 118.8(3) . . ?
C69 C68 C67 119.0(3) . . ?
C48 C68 C67 118.0(3) . . ?
C68 C69 C51 123.2(3) . . ?
C68 C69 C70 121.0(3) . . ?
C51 C69 C70 111.6(2) . . ?
C88 C70 C71 112.9(3) . . ?
C88 C70 C69 109.3(3) . . ?
C71 C70 C69 107.8(2) . . ?
C88 C70 C53 120.2(3) . . ?
C71 C70 C53 104.3(3) . . ?
C69 C70 C53 101.2(2) . . ?
C72 C71 C55 117.5(3) . . ?
C72 C71 C70 119.6(3) . . ?
C55 C71 C70 108.5(3) . . ?
C71 C72 C67 117.0(3) . . ?
C71 C72 C73 119.6(3) . . ?
C67 C72 C73 108.8(3) . . ?
C72 C73 C89 113.0(3) . . ?
C72 C73 C57 107.8(3) . . ?
C89 C73 C57 109.9(3) . . ?
C72 C73 C74 104.4(3) . . ?
C89 C73 C74 119.5(3) . . ?
C57 C73 C74 101.2(3) . . ?
C75 C74 C90 114.2(3) . . ?
C75 C74 C66 108.7(3) . . ?
C90 C74 C66 109.0(3) . . ?
C75 C74 C73 104.2(3) . . ?
C90 C74 C73 118.6(3) . . ?
C66 C74 C73 101.1(2) . . ?
C76 C75 C58 115.6(3) . . ?
C76 C75 C74 119.3(3) . . ?
C58 C75 C74 109.1(3) . . ?
C75 C76 C64 116.4(3) . . ?
C75 C76 C61 119.7(3) . . ?
C64 C76 C61 108.2(3) . . ?
F3 C77 F2 108.3(3) . . ?
F3 C77 F1 107.6(3) . . ?
F2 C77 F1 106.6(3) . . ?
F3 C77 C3 111.9(3) . . ?
F2 C77 C3 112.3(3) . . ?
F1 C77 C3 109.9(3) . . ?
F4 C78 F5 109.5(3) . . ?
F4 C78 F6 106.6(3) . . ?
F5 C78 F6 106.9(3) . . ?
F4 C78 C6 112.7(3) . . ?
F5 C78 C6 111.1(3) . . ?
F6 C78 C6 109.8(3) . . ?
F8 C79 F9 108.0(3) . . ?
F8 C79 F7 106.8(3) . . ?
F9 C79 F7 107.8(3) . . ?
F8 C79 C9 112.0(3) . . ?
F9 C79 C9 111.9(3) . . ?
F7 C79 C9 110.1(3) . . ?
F10 C80 F12 108.5(3) . . ?
F10 C80 F11 106.7(3) . . ?
F12 C80 F11 107.2(3) . . ?
F10 C80 C12 113.2(3) . . ?
F12 C80 C12 110.6(3) . . ?
F11 C80 C12 110.4(3) . . ?
F14 C81 F15 108.2(3) . . ?
F14 C81 F13 107.7(3) . . ?
F15 C81 F13 107.0(3) . . ?
F14 C81 C15 112.5(3) . . ?
F15 C81 C15 111.6(3) . . ?
F13 C81 C15 109.6(3) . . ?
F18 C82 F16 107.4(3) . . ?
F18 C82 F17 108.2(3) . . ?
F16 C82 F17 107.2(3) . . ?
F18 C82 C23 113.6(3) . . ?
F16 C82 C23 108.8(3) . . ?
F17 C82 C23 111.4(3) . . ?
F19 C83 F20 107.7(3) . . ?
F19 C83 F21 107.9(3) . . ?
F20 C83 F21 107.1(3) . . ?
F19 C83 C24 112.8(3) . . ?
F20 C83 C24 109.7(3) . . ?
F21 C83 C24 111.4(3) . . ?
F22 C84 F23 108.5(2) . . ?
F22 C84 F24 107.3(3) . . ?
F23 C84 F24 107.3(3) . . ?
F22 C84 C32 112.2(3) . . ?
F23 C84 C32 112.9(3) . . ?
F24 C84 C32 108.5(2) . . ?
F25 C85 F26 108.6(3) . . ?
F25 C85 F27 106.6(3) . . ?
F26 C85 F27 106.9(3) . . ?
F25 C85 C53 113.0(3) . . ?
F26 C85 C53 111.9(3) . . ?
F27 C85 C53 109.5(3) . . ?
F28 C86 F29 108.8(3) . . ?
F28 C86 F30 107.3(3) . . ?
F29 C86 F30 106.8(4) . . ?
F28 C86 C61 111.4(4) . . ?
F29 C86 C61 112.8(3) . . ?
F30 C86 C61 109.4(3) . . ?
F31 C87 F33 107.6(3) . . ?
F31 C87 F32 107.5(3) . . ?
F33 C87 F32 106.2(3) . . ?
F31 C87 C62 112.5(3) . . ?
F33 C87 C62 110.6(3) . . ?
F32 C87 C62 112.0(3) . . ?
F34 C88 F35 108.1(3) . . ?
F34 C88 F36 106.9(3) . . ?
F35 C88 F36 106.9(3) . . ?
F34 C88 C70 111.4(3) . . ?
F35 C88 C70 113.4(3) . . ?
F36 C88 C70 109.9(3) . . ?
F38 C89 F37 108.3(3) . . ?
F38 C89 F39 107.6(3) . . ?
F37 C89 F39 107.1(3) . . ?
F38 C89 C73 112.7(3) . . ?
F37 C89 C73 111.4(3) . . ?
F39 C89 C73 109.5(3) . . ?
F40 C90 F41 108.0(3) . . ?
F40 C90 F42 107.2(3) . . ?
F41 C90 F42 106.9(3) . . ?
F40 C90 C74 113.5(3) . . ?
F41 C90 C74 111.5(3) . . ?
F42 C90 C74 109.5(3) . . ?
C02 C01 C06 118.2(6) . . ?
C02 C01 C07 121.3(6) . . ?
C06 C01 C07 120.5(7) . . ?
C01 C02 C03 120.0(6) . . ?
C02 C03 C04 118.4(7) . . ?
C05 C04 C03 122.0(6) . . ?
C06 C05 C04 119.0(7) . . ?
C05 C06 C01 122.4(8) . . ?
C02A C01A C06A 120.0 . . ?
C02A C01A C07A 128.0(15) . . ?
C06A C01A C07A 110.8(15) . . ?
C01A C02A C03A 120.0 . . ?
C04A C03A C02A 120.0 . . ?
C03A C04A C05A 120.0 . . ?
C06A C05A C04A 120.0 . . ?
C05A C06A C01A 120.0 . . ?
C015 C08 C014 89(2) . . ?
C015 C08 C016 167(2) . . ?
C014 C08 C016 77.7(16) . . ?
C015 C08 C09 45.2(10) . . ?
C014 C08 C09 134.6(19) . . ?
C016 C08 C09 147.6(17) . . ?
C015 C08 C013 143.6(18) . . ?
C014 C08 C013 126.8(18) . . ?
C016 C08 C013 49.1(9) . . ?
C09 C08 C013 98.5(11) . . ?
C015 C08 C017 95.1(16) . . ?
C014 C08 C017 174.6(19) . . ?
C016 C08 C017 97.6(15) . . ?
C09 C08 C017 50.0(10) . . ?
C013 C08 C017 48.5(10) . . ?
C015 C09 C010 178.4(15) . . ?
C015 C09 C017 118.2(15) . . ?
C010 C09 C017 63.0(13) . . ?
C015 C09 C08 41.3(11) . . ?
C010 C09 C08 139.9(14) . . ?
C017 C09 C08 76.9(12) . . ?
C015 C09 C018 134.6(15) . . ?
C010 C09 C018 44.3(10) . . ?
C017 C09 C018 107.3(13) . . ?
C08 C09 C018 175.7(12) . . ?
C09 C010 C018 91.9(15) . . ?
C09 C010 C011 110.6(16) . . ?
C018 C010 C011 157.5(16) . . ?
C09 C010 C017 70.2(12) . . ?
C018 C010 C017 162.0(16) . . ?
C011 C010 C017 40.4(9) . . ?
C017 C011 C012 49.6(15) . . ?
C017 C011 C019 109(2) . . ?
C012 C011 C019 58.9(12) . . ?
C017 C011 C010 72(2) . . ?
C012 C011 C010 121.4(18) . . ?
C019 C011 C010 177.3(12) . . ?
C017 C012 C013 82.8(19) . . ?
C017 C012 C011 49.1(12) . . ?
C013 C012 C011 131.9(18) . . ?
C017 C012 C019 111.9(19) . . ?
C013 C012 C019 165.1(19) . . ?
C011 C012 C019 62.9(12) . . ?
C012 C013 C016 165.8(13) . . ?
C012 C013 C017 41.3(8) . . ?
C016 C013 C017 124.5(12) . . ?
C012 C013 C08 117.7(11) . . ?
C016 C013 C08 48.1(10) . . ?
C017 C013 C08 76.4(10) . . ?
C08 C014 C016 55.6(13) . . ?
C08 C014 C015 44.4(11) . . ?
C016 C014 C015 99.9(13) . . ?
C08 C015 C09 93.5(17) . . ?
C08 C015 C014 46.2(13) . . ?
C09 C015 C014 139.7(19) . . ?
C08 C016 C013 82.8(13) . . ?
C08 C016 C014 46.7(10) . . ?
C013 C016 C014 129.4(15) . . ?
C011 C017 C012 81.3(17) . . ?
C011 C017 C010 68(2) . . ?
C012 C017 C010 149(2) . . ?
C011 C017 C013 137(3) . . ?
C012 C017 C013 55.9(17) . . ?
C010 C017 C013 155.1(14) . . ?
C011 C017 C09 115(3) . . ?
C012 C017 C09 164(2) . . ?
C010 C017 C09 46.9(10) . . ?
C013 C017 C09 108.2(11) . . ?
C011 C017 C019 42.1(14) . . ?
C012 C017 C019 39.2(11) . . ?
C010 C017 C019 109.9(16) . . ?
C013 C017 C019 95.0(16) . . ?
C09 C017 C019 157(2) . . ?
C011 C017 C08 168(3) . . ?
C012 C017 C08 111(2) . . ?
C010 C017 C08 99.9(13) . . ?
C013 C017 C08 55.1(8) . . ?
C09 C017 C08 53.1(7) . . ?
C019 C017 C08 150.1(19) . . ?
C010 C018 C09 43.8(8) . . ?
C012 C019 C011 58.2(12) . . ?
C012 C019 C017 28.9(10) . . ?
C011 C019 C017 29.3(10) . . ?

_refine_diff_density_max         1.003
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.072


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7614-2
_database_code_depnum_ccdc_archive 'CCDC 1812770'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'non-IPR trifluoromethyl-difluoro[76]fullerene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 F44'
_chemical_formula_weight         1916.90

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0600(10)
_cell_length_b                   14.7460(10)
_cell_length_c                   22.431(2)
_cell_angle_alpha                107.860(10)
_cell_angle_beta                 91.900(10)
_cell_angle_gamma                105.280(10)
_cell_volume                     3031.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4800
_cell_measurement_theta_min      5
_cell_measurement_theta_max      28

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.394
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45913
_diffrn_reflns_av_unetI/netI     0.2113
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         37.097
_diffrn_reflns_theta_full        32.450
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measured_fraction_theta_full 0.896
_diffrn_reflns_Laue_measured_fraction_max 0.778
_diffrn_reflns_Laue_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_point_group_measured_fraction_full 0.896
_reflns_number_total             12100
_reflns_number_gt                4177
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two F atoms are disordered over two positions each.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12100
_refine_ls_number_parameters     1226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2849
_refine_ls_R_factor_gt           0.1391
_refine_ls_wR_factor_ref         0.3409
_refine_ls_wR_factor_gt          0.3092
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.3899(7) 0.4647(5) 0.4299(3) 0.092(2) Uani 1 1 d . . . . .
F2 F 0.2376(8) 0.4544(5) 0.4948(3) 0.097(2) Uani 1 1 d . . . . .
F3 F 0.3863(7) 0.3719(5) 0.4866(3) 0.0851(19) Uani 1 1 d . . . . .
F4 F 0.5364(7) 0.4375(5) 0.3225(3) 0.092(2) Uani 1 1 d . . . . .
F5 F 0.5565(7) 0.3611(5) 0.3887(3) 0.092(2) Uani 1 1 d . . . . .
F6 F 0.6145(7) 0.3111(5) 0.2959(3) 0.097(2) Uani 1 1 d . . . . .
F7 F 0.3401(7) 0.4320(5) 0.1862(3) 0.094(2) Uani 1 1 d . . . . .
F8 F 0.2441(8) 0.4878(5) 0.2681(3) 0.093(2) Uani 1 1 d . . . . .
F9 F 0.1182(7) 0.4108(5) 0.1794(3) 0.0886(19) Uani 1 1 d . . . . .
F10 F -0.0150(8) 0.4540(5) 0.2846(4) 0.101(2) Uani 1 1 d . . . . .
F11 F 0.0928(8) 0.5050(5) 0.3780(3) 0.094(2) Uani 1 1 d . . . . .
F12 F -0.1236(7) 0.4308(5) 0.3608(3) 0.095(2) Uani 1 1 d . . . . .
F13 F -0.0063(7) 0.3542(5) 0.5520(3) 0.0873(19) Uani 1 1 d . . . . .
F14 F -0.0276(6) 0.2074(5) 0.5572(3) 0.0816(18) Uani 1 1 d . . . . .
F15 F 0.1684(7) 0.2949(5) 0.5441(3) 0.0798(17) Uani 1 1 d . . . . .
F16 F 0.5875(7) 0.1922(5) 0.1322(3) 0.093(2) Uani 1 1 d . . . . .
F17 F 0.5391(6) 0.0363(5) 0.1133(3) 0.0872(19) Uani 1 1 d . . . . .
F18 F 0.4757(6) 0.0934(5) 0.0430(3) 0.0887(19) Uani 1 1 d . . . . .
F19 F 0.2687(7) 0.1569(6) 0.0202(3) 0.094(2) Uani 1 1 d . . . . .
F20 F 0.2128(7) 0.2829(5) 0.0773(3) 0.090(2) Uani 1 1 d . . . . .
F21 F 0.4263(6) 0.2824(5) 0.0810(3) 0.0886(19) Uani 1 1 d . . . . .
F22 F -0.2487(7) 0.3228(5) 0.4781(3) 0.0870(19) Uani 1 1 d . . . . .
F23 F -0.3959(7) 0.1820(5) 0.4331(3) 0.0812(17) Uani 1 1 d . . . . .
F24 F -0.2780(6) 0.2113(4) 0.5222(3) 0.0839(18) Uani 1 1 d . . . . .
F25 F -0.2527(7) -0.0463(5) 0.4959(3) 0.0824(18) Uani 1 1 d . . . . .
F26 F -0.4674(7) -0.0830(5) 0.4646(3) 0.0853(19) Uani 1 1 d . . . . .
F27 F -0.3692(6) -0.1989(5) 0.4543(3) 0.0806(18) Uani 1 1 d . . . . .
F28 F 0.3348(9) -0.2878(6) 0.0653(3) 0.108(2) Uani 1 1 d . . . . .
F29 F 0.1579(9) -0.3903(6) 0.0010(3) 0.113(2) Uani 1 1 d . . . . .
F30 F 0.1895(9) -0.3952(6) 0.0956(3) 0.113(3) Uani 1 1 d . . . . .
F31 F 0.0585(7) -0.2718(6) -0.0495(3) 0.097(2) Uani 1 1 d . . . . .
F32 F 0.1509(8) -0.1140(6) -0.0280(3) 0.108(2) Uani 1 1 d . . . . .
F33 F 0.2787(7) -0.2077(5) -0.0210(3) 0.096(2) Uani 1 1 d . . . . .
F34 F -0.6231(7) -0.2762(5) 0.2700(3) 0.098(2) Uani 1 1 d . . . . .
F35 F -0.5821(7) -0.2830(5) 0.3623(3) 0.100(2) Uani 1 1 d . . . . .
F36 F -0.6191(7) -0.1538(6) 0.3525(3) 0.097(2) Uani 1 1 d . . . . .
F37 F -0.2399(7) -0.4423(5) 0.2877(3) 0.0894(19) Uani 1 1 d . . . . .
F38 F -0.1786(8) -0.5139(5) 0.1977(3) 0.096(2) Uani 1 1 d . . . . .
F39 F -0.3930(8) -0.5241(5) 0.2057(3) 0.100(2) Uani 1 1 d . . . . .
F40 F -0.4734(7) -0.4634(5) 0.1045(3) 0.095(2) Uani 1 1 d . . . . .
F41 F -0.3403(8) -0.4438(5) 0.0350(3) 0.104(2) Uani 1 1 d . . . . .
F42 F -0.3253(8) -0.5434(5) 0.0841(3) 0.099(2) Uani 1 1 d . . . . .
F01 F -0.0839(9) -0.3818(7) 0.0180(4) 0.070(3) Uani 0.613(10) 1 d . . P . .
F02 F -0.0616(11) -0.4499(7) 0.1095(4) 0.075(3) Uani 0.613(10) 1 d . . P . .
F03 F -0.4870(15) -0.3861(10) 0.2199(7) 0.071(5) Uani 0.387(10) 1 d . . P . .
F04 F -0.3857(16) -0.3331(10) 0.3357(6) 0.072(5) Uani 0.387(10) 1 d . . P . .
C1 C 0.2635(14) 0.3287(9) 0.2984(5) 0.086(4) Uani 1 1 d . . . . .
C2 C 0.1801(12) 0.3411(8) 0.3430(5) 0.073(3) Uani 1 1 d . . . . .
C3 C 0.2030(12) 0.3172(9) 0.4029(5) 0.078(3) Uani 1 1 d . . . . .
C4 C 0.2441(11) 0.2172(8) 0.3840(5) 0.071(3) Uani 1 1 d . . . . .
C5 C 0.3323(12) 0.2031(9) 0.3356(5) 0.075(3) Uani 1 1 d . . . . .
C6 C 0.3763(13) 0.2809(8) 0.3023(5) 0.079(3) Uani 1 1 d . . . . .
C7 C 0.3713(12) 0.2265(9) 0.2319(5) 0.077(3) Uani 1 1 d . . . . .
C8 C 0.3009(10) 0.2535(8) 0.1960(5) 0.064(3) Uani 1 1 d . . . . .
C9 C 0.2070(12) 0.3149(7) 0.2288(5) 0.074(3) Uani 1 1 d . . . . .
C10 C 0.0613(12) 0.2436(8) 0.2135(5) 0.072(3) Uani 1 1 d . . . . .
C11 C -0.0294(12) 0.2560(8) 0.2613(5) 0.073(3) Uani 1 1 d . . . . .
C12 C 0.0290(12) 0.3334(8) 0.3261(5) 0.070(3) Uani 1 1 d . . . . .
C13 C -0.0328(11) 0.2898(8) 0.3775(6) 0.067(3) Uani 1 1 d . . . . .
C14 C 0.0600(13) 0.2928(7) 0.4203(5) 0.068(3) Uani 1 1 d . . . . .
C15 C -0.0037(11) 0.2279(8) 0.4572(5) 0.072(3) Uani 1 1 d . . . . .
C16 C 0.0504(12) 0.1354(9) 0.4338(5) 0.075(3) Uani 1 1 d . . . . .
C17 C 0.1620(10) 0.1330(7) 0.3994(5) 0.060(3) Uani 1 1 d . . . . .
C18 C 0.1752(10) 0.0362(8) 0.3652(5) 0.065(3) Uani 1 1 d . . . . .
C19 C 0.2711(11) 0.0304(8) 0.3228(5) 0.070(3) Uani 1 1 d . . . . .
C20 C 0.3448(10) 0.1090(10) 0.3061(5) 0.070(3) Uani 1 1 d . . . . .
C21 C 0.3681(11) 0.0680(8) 0.2392(5) 0.070(3) Uani 1 1 d . . . . .
C22 C 0.3849(10) 0.1270(8) 0.2035(5) 0.062(3) Uani 1 1 d . . . . .
C23 C 0.3565(9) 0.1052(9) 0.1336(5) 0.069(3) Uani 1 1 d . . . . .
C24 C 0.2725(10) 0.1846(8) 0.1299(4) 0.066(3) Uani 1 1 d . . . . .
C25 C 0.1222(12) 0.1204(9) 0.1217(5) 0.073(3) Uani 1 1 d . . . . .
C26 C 0.0189(11) 0.1503(8) 0.1615(5) 0.069(3) Uani 1 1 d . . . . .
C27 C -0.1008(11) 0.0748(8) 0.1593(5) 0.072(3) Uani 1 1 d . . . . .
C28 C -0.1856(13) 0.0959(8) 0.2056(5) 0.081(3) Uani 1 1 d . . . . .
C29 C -0.1547(13) 0.1806(9) 0.2563(6) 0.080(3) Uani 1 1 d . . . . .
C30 C -0.2190(14) 0.1590(9) 0.3098(5) 0.083(4) Uani 1 1 d . . . . .
C31 C -0.1642(10) 0.2132(8) 0.3687(5) 0.062(3) Uani 1 1 d . . . . .
C32 C -0.1624(11) 0.1867(8) 0.4302(5) 0.070(3) Uani 1 1 d . . . . .
C33 C -0.1923(12) 0.0755(8) 0.4173(5) 0.065(3) Uani 1 1 d . . . . .
C34 C -0.0621(12) 0.0544(8) 0.4248(4) 0.064(3) Uani 1 1 d . . . . .
C35 C -0.0485(11) -0.0447(8) 0.3924(4) 0.065(3) Uani 1 1 d . . . . .
C36 C 0.0666(10) -0.0524(7) 0.3620(4) 0.060(3) Uani 1 1 d . . . . .
C37 C 0.0563(11) -0.1458(8) 0.3127(5) 0.070(3) Uani 1 1 d . . . . .
C38 C 0.1541(11) -0.1474(8) 0.2662(5) 0.067(3) Uani 1 1 d . . . . .
C39 C 0.2589(10) -0.0601(7) 0.2721(4) 0.060(3) Uani 1 1 d . . . . .
C40 C 0.3185(11) -0.0384(8) 0.2215(5) 0.069(3) Uani 1 1 d . . . . .
C41 C 0.2727(11) -0.1085(8) 0.1589(5) 0.069(3) Uani 1 1 d . . . . .
C42 C 0.2439(11) -0.0858(9) 0.1020(5) 0.071(3) Uani 1 1 d . . . . .
C43 C 0.2431(13) 0.0043(10) 0.1004(5) 0.080(4) Uani 1 1 d . . . . .
C44 C 0.1114(11) 0.0252(9) 0.0938(5) 0.066(3) Uani 1 1 d . . . . .
C45 C -0.0107(12) -0.0522(8) 0.0900(5) 0.072(3) Uani 1 1 d . . . . .
C46 C -0.1197(10) -0.0283(7) 0.1243(4) 0.058(3) Uani 1 1 d . . . . .
C47 C -0.2224(12) -0.1053(8) 0.1373(5) 0.075(3) Uani 1 1 d . . . . .
C48 C -0.3054(11) -0.0818(7) 0.1885(4) 0.066(3) Uani 1 1 d . . . . .
C49 C -0.2856(11) 0.0199(9) 0.2213(5) 0.072(3) Uani 1 1 d . . . . .
C50 C -0.3085(11) 0.0559(7) 0.2854(5) 0.064(3) Uani 1 1 d . . . . .
C51 C -0.3506(11) -0.0119(7) 0.3178(5) 0.065(3) Uani 1 1 d . . . . .
C52 C -0.3017(11) 0.0000(8) 0.3804(5) 0.063(3) Uani 1 1 d . . . . .
C53 C -0.3125(9) -0.1016(7) 0.3863(4) 0.057(3) Uani 1 1 d . . . . .
C54 C -0.1688(11) -0.1211(8) 0.3777(5) 0.068(3) Uani 1 1 d . . . . .
C55 C -0.1803(11) -0.2076(8) 0.3312(5) 0.066(3) Uani 1 1 d . . . . .
C56 C -0.0683(13) -0.2243(8) 0.2959(5) 0.077(3) Uani 1 1 d . . . . .
C57 C -0.0973(12) -0.2982(8) 0.2391(5) 0.072(3) Uani 1 1 d . . . . .
C58 C -0.0106(11) -0.2963(8) 0.1938(5) 0.067(3) Uani 1 1 d . . . . .
C59 C 0.1163(11) -0.2220(8) 0.2044(5) 0.065(3) Uani 1 1 d . . . . .
C60 C 0.1790(10) -0.2017(7) 0.1543(4) 0.060(3) Uani 1 1 d . . . . .
C61 C 0.1188(12) -0.2603(8) 0.0853(5) 0.070(3) Uani 1 1 d . . . . .
C62 C 0.1333(11) -0.1717(9) 0.0592(5) 0.069(3) Uani 1 1 d . . . . .
C63 C -0.0050(12) -0.1506(8) 0.0700(5) 0.071(3) Uani 1 1 d . . . . .
C64 C -0.0998(11) -0.2258(8) 0.0833(5) 0.067(3) Uani 1 1 d . . . . .
C65 C -0.2096(13) -0.2037(9) 0.1176(5) 0.081(3) Uani 1 1 d . . . . .
C66 C -0.2801(11) -0.2722(8) 0.1464(5) 0.070(3) Uani 1 1 d . . . . .
C67 C -0.3499(11) -0.2479(8) 0.1955(5) 0.067(3) Uani 1 1 d . . . . .
C68 C -0.3657(12) -0.1517(8) 0.2197(5) 0.075(3) Uani 1 1 d . . . . .
C69 C -0.3891(11) -0.1139(7) 0.2820(4) 0.067(3) Uani 1 1 d . . . . .
C70 C -0.4041(10) -0.1795(8) 0.3251(5) 0.067(3) Uani 1 1 d . . . . .
C71 C -0.3272(13) -0.2552(8) 0.3012(5) 0.076(3) Uani 1 1 d . . . . .
C72 C -0.3432(12) -0.3088(7) 0.2355(5) 0.073(3) Uani 1 1 d . . . . .
C73 C -0.2446(10) -0.3652(7) 0.2104(4) 0.059(3) Uani 1 1 d . . . . .
C74 C -0.2466(12) -0.3692(8) 0.1388(5) 0.070(3) Uani 1 1 d . . . . .
C75 C -0.0860(12) -0.3559(9) 0.1293(5) 0.083(4) Uani 1 1 d . . . . .
C76 C -0.0428(10) -0.3081(8) 0.0820(5) 0.069(3) Uani 1 1 d . . . . .
C77 C 0.3082(13) 0.4012(10) 0.4551(6) 0.077(3) Uani 1 1 d . . . . .
C78 C 0.5245(13) 0.3470(9) 0.3289(6) 0.079(3) Uani 1 1 d . . . . .
C79 C 0.2257(15) 0.4128(10) 0.2150(7) 0.085(4) Uani 1 1 d . . . . .
C80 C -0.0083(13) 0.4318(12) 0.3386(6) 0.088(4) Uani 1 1 d . . . . .
C81 C 0.0342(12) 0.2704(9) 0.5283(5) 0.067(3) Uani 1 1 d . . . . .
C82 C 0.4907(13) 0.1070(12) 0.1039(6) 0.079(3) Uani 1 1 d . . . . .
C83 C 0.3024(12) 0.2294(9) 0.0782(6) 0.067(3) Uani 1 1 d . . . . .
C84 C -0.2718(14) 0.2257(10) 0.4657(6) 0.081(3) Uani 1 1 d . . . . .
C85 C -0.3546(15) -0.1089(10) 0.4511(6) 0.079(3) Uani 1 1 d . . . . .
C86 C 0.1960(14) -0.3371(10) 0.0612(6) 0.085(4) Uani 1 1 d . . . . .
C87 C 0.1585(14) -0.1909(12) -0.0107(6) 0.082(4) Uani 1 1 d . . . . .
C88 C -0.5576(13) -0.2225(10) 0.3283(5) 0.079(3) Uani 1 1 d . . . . .
C89 C -0.2657(14) -0.4661(8) 0.2224(6) 0.080(3) Uani 1 1 d . . . . .
C90 C -0.3469(13) -0.4601(10) 0.0898(6) 0.073(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C77 1.350(12) . ?
F2 C77 1.350(13) . ?
F3 C77 1.276(13) . ?
F4 C78 1.360(13) . ?
F5 C78 1.308(13) . ?
F6 C78 1.305(12) . ?
F7 C79 1.347(13) . ?
F8 C79 1.321(14) . ?
F9 C79 1.311(14) . ?
F10 C80 1.352(13) . ?
F11 C80 1.326(13) . ?
F12 C80 1.276(12) . ?
F13 C81 1.360(12) . ?
F14 C81 1.328(12) . ?
F15 C81 1.308(12) . ?
F16 C82 1.324(14) . ?
F17 C82 1.329(14) . ?
F18 C82 1.316(12) . ?
F19 C83 1.371(13) . ?
F20 C83 1.349(12) . ?
F21 C83 1.272(11) . ?
F22 C84 1.325(14) . ?
F23 C84 1.317(13) . ?
F24 C84 1.348(13) . ?
F25 C85 1.334(14) . ?
F26 C85 1.306(13) . ?
F27 C85 1.322(13) . ?
F28 C86 1.379(14) . ?
F29 C86 1.322(13) . ?
F30 C86 1.310(14) . ?
F31 C87 1.366(14) . ?
F32 C87 1.325(14) . ?
F33 C87 1.310(13) . ?
F34 C88 1.344(13) . ?
F35 C88 1.323(13) . ?
F36 C88 1.311(13) . ?
F37 C89 1.396(14) . ?
F38 C89 1.299(13) . ?
F39 C89 1.307(13) . ?
F40 C90 1.318(12) . ?
F41 C90 1.323(12) . ?
F42 C90 1.271(13) . ?
F01 C76 1.476(13) . ?
F02 C75 1.410(14) . ?
F03 C72 1.539(17) . ?
F04 C71 1.576(16) . ?
C1 C2 1.328(15) . ?
C1 C6 1.499(17) . ?
C1 C9 1.576(16) . ?
C2 C3 1.516(15) . ?
C2 C12 1.520(16) . ?
C3 C14 1.484(15) . ?
C3 C77 1.536(16) . ?
C3 C4 1.573(16) . ?
C4 C5 1.425(14) . ?
C4 C17 1.444(14) . ?
C5 C20 1.383(15) . ?
C5 C6 1.533(15) . ?
C6 C7 1.530(15) . ?
C6 C78 1.532(16) . ?
C7 C8 1.270(14) . ?
C7 C22 1.455(16) . ?
C8 C24 1.486(15) . ?
C8 C9 1.530(15) . ?
C9 C10 1.519(15) . ?
C9 C79 1.533(16) . ?
C10 C11 1.431(14) . ?
C10 C26 1.452(15) . ?
C11 C29 1.419(15) . ?
C11 C12 1.528(15) . ?
C12 C80 1.539(18) . ?
C12 C13 1.555(14) . ?
C13 C14 1.300(15) . ?
C13 C31 1.457(14) . ?
C14 C15 1.485(14) . ?
C15 C81 1.517(15) . ?
C15 C16 1.550(16) . ?
C15 C32 1.576(16) . ?
C16 C34 1.369(14) . ?
C16 C17 1.386(14) . ?
C17 C18 1.441(14) . ?
C18 C19 1.377(13) . ?
C18 C36 1.446(13) . ?
C19 C20 1.366(15) . ?
C19 C39 1.437(14) . ?
C20 C21 1.489(15) . ?
C21 C22 1.336(13) . ?
C21 C40 1.436(14) . ?
C22 C23 1.501(14) . ?
C23 C82 1.522(14) . ?
C23 C43 1.562(16) . ?
C23 C24 1.633(16) . ?
C24 C83 1.504(14) . ?
C24 C25 1.529(15) . ?
C25 C44 1.322(15) . ?
C25 C26 1.461(14) . ?
C26 C27 1.395(14) . ?
C27 C28 1.381(15) . ?
C27 C46 1.440(14) . ?
C28 C29 1.360(15) . ?
C28 C49 1.436(14) . ?
C29 C30 1.461(15) . ?
C30 C31 1.327(14) . ?
C30 C50 1.468(15) . ?
C31 C32 1.546(14) . ?
C32 C84 1.512(15) . ?
C32 C33 1.518(15) . ?
C33 C52 1.366(14) . ?
C33 C34 1.441(15) . ?
C34 C35 1.464(14) . ?
C35 C54 1.367(14) . ?
C35 C36 1.377(13) . ?
C36 C37 1.454(14) . ?
C37 C56 1.410(14) . ?
C37 C38 1.456(13) . ?
C38 C39 1.400(14) . ?
C38 C59 1.445(14) . ?
C39 C40 1.384(13) . ?
C40 C41 1.438(14) . ?
C41 C60 1.419(13) . ?
C41 C42 1.455(15) . ?
C42 C43 1.342(16) . ?
C42 C62 1.484(16) . ?
C43 C44 1.451(16) . ?
C44 C45 1.419(14) . ?
C45 C63 1.399(15) . ?
C45 C46 1.417(14) . ?
C46 C47 1.431(13) . ?
C47 C65 1.424(16) . ?
C47 C48 1.451(13) . ?
C48 C49 1.410(14) . ?
C48 C68 1.436(13) . ?
C49 C50 1.422(13) . ?
C50 C51 1.397(14) . ?
C51 C69 1.410(13) . ?
C51 C52 1.414(14) . ?
C52 C53 1.521(14) . ?
C53 C54 1.553(14) . ?
C53 C85 1.555(14) . ?
C53 C70 1.564(14) . ?
C54 C55 1.351(14) . ?
C55 C56 1.429(14) . ?
C55 C71 1.493(16) . ?
C56 C57 1.362(14) . ?
C57 C58 1.363(13) . ?
C57 C73 1.537(15) . ?
C58 C59 1.404(14) . ?
C58 C75 1.495(15) . ?
C59 C60 1.379(13) . ?
C60 C61 1.534(14) . ?
C61 C86 1.514(16) . ?
C61 C62 1.564(15) . ?
C61 C76 1.581(15) . ?
C62 C63 1.515(15) . ?
C62 C87 1.549(14) . ?
C63 C64 1.375(14) . ?
C64 C65 1.418(15) . ?
C64 C76 1.466(15) . ?
C65 C66 1.412(15) . ?
C66 C67 1.333(13) . ?
C66 C74 1.517(15) . ?
C67 C68 1.409(15) . ?
C67 C72 1.461(14) . ?
C68 C69 1.389(13) . ?
C69 C70 1.548(14) . ?
C70 C71 1.499(15) . ?
C70 C88 1.520(15) . ?
C71 C72 1.423(14) . ?
C72 C73 1.476(14) . ?
C73 C89 1.553(14) . ?
C73 C74 1.588(14) . ?
C74 C90 1.528(16) . ?
C74 C75 1.605(16) . ?
C75 C76 1.463(15) . ?

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 C6 121.1(11) . . ?
C2 C1 C9 119.0(12) . . ?
C6 C1 C9 113.9(11) . . ?
C1 C2 C3 121.8(11) . . ?
C1 C2 C12 120.4(10) . . ?
C3 C2 C12 112.3(9) . . ?
C14 C3 C2 101.8(9) . . ?
C14 C3 C77 113.8(9) . . ?
C2 C3 C77 114.5(10) . . ?
C14 C3 C4 106.0(9) . . ?
C2 C3 C4 107.6(9) . . ?
C77 C3 C4 112.3(10) . . ?
C5 C4 C17 120.2(9) . . ?
C5 C4 C3 116.8(9) . . ?
C17 C4 C3 120.0(9) . . ?
C20 C5 C4 119.5(9) . . ?
C20 C5 C6 117.9(9) . . ?
C4 C5 C6 120.0(10) . . ?
C1 C6 C7 98.5(11) . . ?
C1 C6 C78 119.2(9) . . ?
C7 C6 C78 109.2(9) . . ?
C1 C6 C5 110.3(9) . . ?
C7 C6 C5 108.4(10) . . ?
C78 C6 C5 110.2(11) . . ?
C8 C7 C22 114.0(10) . . ?
C8 C7 C6 114.3(12) . . ?
C22 C7 C6 126.5(11) . . ?
C7 C8 C24 112.4(10) . . ?
C7 C8 C9 115.3(11) . . ?
C24 C8 C9 125.7(10) . . ?
C10 C9 C8 105.6(8) . . ?
C10 C9 C79 116.5(11) . . ?
C8 C9 C79 114.2(9) . . ?
C10 C9 C1 108.0(8) . . ?
C8 C9 C1 96.3(10) . . ?
C79 C9 C1 114.1(10) . . ?
C11 C10 C26 116.5(9) . . ?
C11 C10 C9 117.4(9) . . ?
C26 C10 C9 124.3(10) . . ?
C29 C11 C10 120.6(9) . . ?
C29 C11 C12 118.1(9) . . ?
C10 C11 C12 118.6(10) . . ?
C2 C12 C11 111.0(8) . . ?
C2 C12 C80 116.8(10) . . ?
C11 C12 C80 115.1(10) . . ?
C2 C12 C13 97.8(9) . . ?
C11 C12 C13 108.5(9) . . ?
C80 C12 C13 105.5(8) . . ?
C14 C13 C31 114.9(10) . . ?
C14 C13 C12 114.0(9) . . ?
C31 C13 C12 125.6(10) . . ?
C13 C14 C3 112.7(9) . . ?
C13 C14 C15 110.0(10) . . ?
C3 C14 C15 130.1(11) . . ?
C14 C15 C81 116.6(10) . . ?
C14 C15 C16 105.0(8) . . ?
C81 C15 C16 107.1(9) . . ?
C14 C15 C32 105.1(10) . . ?
C81 C15 C32 118.0(8) . . ?
C16 C15 C32 103.6(8) . . ?
C34 C16 C17 123.2(9) . . ?
C34 C16 C15 106.2(9) . . ?
C17 C16 C15 123.3(10) . . ?
C16 C17 C18 116.8(9) . . ?
C16 C17 C4 123.8(9) . . ?
C18 C17 C4 117.7(9) . . ?
C19 C18 C17 118.2(9) . . ?
C19 C18 C36 119.4(9) . . ?
C17 C18 C36 120.1(9) . . ?
C20 C19 C18 124.2(11) . . ?
C20 C19 C39 108.9(9) . . ?
C18 C19 C39 121.3(9) . . ?
C19 C20 C5 119.9(10) . . ?
C19 C20 C21 106.8(11) . . ?
C5 C20 C21 126.2(10) . . ?
C22 C21 C40 130.2(10) . . ?
C22 C21 C20 118.8(10) . . ?
C40 C21 C20 107.0(9) . . ?
C21 C22 C7 117.3(9) . . ?
C21 C22 C23 132.3(10) . . ?
C7 C22 C23 105.0(9) . . ?
C22 C23 C82 109.9(9) . . ?
C22 C23 C43 112.8(8) . . ?
C82 C23 C43 110.6(10) . . ?
C22 C23 C24 102.3(8) . . ?
C82 C23 C24 119.9(10) . . ?
C43 C23 C24 101.1(8) . . ?
C8 C24 C83 117.6(10) . . ?
C8 C24 C25 106.1(8) . . ?
C83 C24 C25 112.6(9) . . ?
C8 C24 C23 101.9(8) . . ?
C83 C24 C23 115.9(8) . . ?
C25 C24 C23 100.9(8) . . ?
C44 C25 C26 120.7(10) . . ?
C44 C25 C24 111.2(10) . . ?
C26 C25 C24 123.3(10) . . ?
C27 C26 C10 122.0(10) . . ?
C27 C26 C25 116.1(10) . . ?
C10 C26 C25 118.9(10) . . ?
C28 C27 C26 117.1(10) . . ?
C28 C27 C46 117.2(9) . . ?
C26 C27 C46 123.2(10) . . ?
C29 C28 C27 124.9(10) . . ?
C29 C28 C49 107.9(10) . . ?
C27 C28 C49 122.8(10) . . ?
C28 C29 C11 118.5(10) . . ?
C28 C29 C30 109.6(10) . . ?
C11 C29 C30 124.9(11) . . ?
C31 C30 C29 121.0(11) . . ?
C31 C30 C50 128.9(10) . . ?
C29 C30 C50 106.4(9) . . ?
C30 C31 C13 117.2(10) . . ?
C30 C31 C32 131.9(10) . . ?
C13 C31 C32 103.6(9) . . ?
C84 C32 C33 111.0(9) . . ?
C84 C32 C31 105.9(9) . . ?
C33 C32 C31 112.2(8) . . ?
C84 C32 C15 122.1(9) . . ?
C33 C32 C15 102.9(9) . . ?
C31 C32 C15 102.5(8) . . ?
C52 C33 C34 117.9(9) . . ?
C52 C33 C32 128.8(11) . . ?
C34 C33 C32 108.1(10) . . ?
C16 C34 C33 112.9(10) . . ?
C16 C34 C35 118.7(10) . . ?
C33 C34 C35 120.3(10) . . ?
C54 C35 C36 122.1(9) . . ?
C54 C35 C34 115.7(10) . . ?
C36 C35 C34 118.8(9) . . ?
C35 C36 C18 120.1(9) . . ?
C35 C36 C37 117.4(9) . . ?
C18 C36 C37 119.9(8) . . ?
C56 C37 C36 121.0(9) . . ?
C56 C37 C38 116.8(9) . . ?
C36 C37 C38 118.9(9) . . ?
C39 C38 C59 117.1(9) . . ?
C39 C38 C37 119.0(9) . . ?
C59 C38 C37 120.0(9) . . ?
C40 C39 C38 123.7(9) . . ?
C40 C39 C19 109.9(9) . . ?
C38 C39 C19 121.2(8) . . ?
C39 C40 C21 107.0(9) . . ?
C39 C40 C41 119.4(9) . . ?
C21 C40 C41 127.3(10) . . ?
C60 C41 C40 116.4(9) . . ?
C60 C41 C42 108.2(9) . . ?
C40 C41 C42 126.7(10) . . ?
C43 C42 C41 124.9(10) . . ?
C43 C42 C62 116.1(12) . . ?
C41 C42 C62 108.1(9) . . ?
C42 C43 C44 119.3(11) . . ?
C42 C43 C23 126.9(12) . . ?
C44 C43 C23 108.0(10) . . ?
C25 C44 C45 122.9(10) . . ?
C25 C44 C43 111.7(11) . . ?
C45 C44 C43 117.0(10) . . ?
C63 C45 C46 119.3(9) . . ?
C63 C45 C44 118.9(10) . . ?
C46 C45 C44 118.8(9) . . ?
C45 C46 C47 119.5(9) . . ?
C45 C46 C27 117.2(8) . . ?
C47 C46 C27 121.0(9) . . ?
C65 C47 C46 119.0(10) . . ?
C65 C47 C48 116.1(9) . . ?
C46 C47 C48 120.9(10) . . ?
C49 C48 C68 117.5(9) . . ?
C49 C48 C47 116.6(8) . . ?
C68 C48 C47 122.3(10) . . ?
C48 C49 C50 122.9(9) . . ?
C48 C49 C28 121.4(9) . . ?
C50 C49 C28 110.1(10) . . ?
C51 C50 C49 118.8(10) . . ?
C51 C50 C30 128.7(9) . . ?
C49 C50 C30 105.4(9) . . ?
C50 C51 C69 117.3(9) . . ?
C50 C51 C52 126.8(10) . . ?
C69 C51 C52 108.9(9) . . ?
C33 C52 C51 125.3(9) . . ?
C33 C52 C53 115.0(10) . . ?
C51 C52 C53 109.3(9) . . ?
C52 C53 C54 107.9(8) . . ?
C52 C53 C85 112.6(8) . . ?
C54 C53 C85 109.5(9) . . ?
C52 C53 C70 106.0(8) . . ?
C54 C53 C70 101.9(7) . . ?
C85 C53 C70 118.1(8) . . ?
C55 C54 C35 120.9(9) . . ?
C55 C54 C53 111.2(9) . . ?
C35 C54 C53 121.6(10) . . ?
C54 C55 C56 122.1(10) . . ?
C54 C55 C71 110.5(9) . . ?
C56 C55 C71 120.5(9) . . ?
C57 C56 C37 122.2(10) . . ?
C57 C56 C55 118.6(10) . . ?
C37 C56 C55 116.4(9) . . ?
C56 C57 C58 121.2(10) . . ?
C56 C57 C73 123.6(9) . . ?
C58 C57 C73 111.3(9) . . ?
C57 C58 C59 122.2(9) . . ?
C57 C58 C75 111.5(9) . . ?
C59 C58 C75 122.9(9) . . ?
C60 C59 C58 120.5(10) . . ?
C60 C59 C38 119.0(9) . . ?
C58 C59 C38 117.3(9) . . ?
C59 C60 C41 123.7(9) . . ?
C59 C60 C61 122.7(9) . . ?
C41 C60 C61 110.3(8) . . ?
C86 C61 C60 107.2(9) . . ?
C86 C61 C62 121.7(9) . . ?
C60 C61 C62 99.4(8) . . ?
C86 C61 C76 113.0(9) . . ?
C60 C61 C76 109.0(8) . . ?
C62 C61 C76 105.4(9) . . ?
C42 C62 C63 108.1(8) . . ?
C42 C62 C87 111.4(9) . . ?
C63 C62 C87 111.2(9) . . ?
C42 C62 C61 107.2(9) . . ?
C63 C62 C61 101.2(8) . . ?
C87 C62 C61 117.0(10) . . ?
C64 C63 C45 122.7(10) . . ?
C64 C63 C62 112.6(10) . . ?
C45 C63 C62 119.6(10) . . ?
C63 C64 C65 119.1(10) . . ?
C63 C64 C76 111.8(9) . . ?
C65 C64 C76 124.5(9) . . ?
C66 C65 C64 117.9(11) . . ?
C66 C65 C47 119.4(10) . . ?
C64 C65 C47 120.4(10) . . ?
C67 C66 C65 123.6(11) . . ?
C67 C66 C74 111.7(9) . . ?
C65 C66 C74 122.1(9) . . ?
C66 C67 C68 121.2(10) . . ?
C66 C67 C72 110.1(10) . . ?
C68 C67 C72 122.2(9) . . ?
C69 C68 C67 120.9(9) . . ?
C69 C68 C48 117.8(10) . . ?
C67 C68 C48 117.1(9) . . ?
C68 C69 C51 124.5(9) . . ?
C68 C69 C70 120.0(9) . . ?
C51 C69 C70 111.3(8) . . ?
C71 C70 C88 114.9(9) . . ?
C71 C70 C69 108.6(8) . . ?
C88 C70 C69 108.8(9) . . ?
C71 C70 C53 105.5(9) . . ?
C88 C70 C53 118.1(8) . . ?
C69 C70 C53 99.5(7) . . ?
C72 C71 C55 114.8(9) . . ?
C72 C71 C70 119.9(11) . . ?
C55 C71 C70 106.8(8) . . ?
C72 C71 F04 107.3(9) . . ?
C55 C71 F04 103.5(10) . . ?
C70 C71 F04 102.7(8) . . ?
C71 C72 C67 113.4(9) . . ?
C71 C72 C73 119.4(10) . . ?
C67 C72 C73 106.3(8) . . ?
C71 C72 F03 106.6(9) . . ?
C67 C72 F03 104.2(10) . . ?
C73 C72 F03 105.6(8) . . ?
C72 C73 C57 107.8(8) . . ?
C72 C73 C89 116.3(8) . . ?
C57 C73 C89 108.9(9) . . ?
C72 C73 C74 104.3(8) . . ?
C57 C73 C74 102.2(7) . . ?
C89 C73 C74 116.2(9) . . ?
C66 C74 C90 114.4(10) . . ?
C66 C74 C73 98.2(7) . . ?
C90 C74 C73 117.2(9) . . ?
C66 C74 C75 109.6(10) . . ?
C90 C74 C75 114.2(8) . . ?
C73 C74 C75 101.4(8) . . ?
F02 C75 C76 107.6(8) . . ?
F02 C75 C58 110.0(10) . . ?
C76 C75 C58 112.9(10) . . ?
F02 C75 C74 109.5(10) . . ?
C76 C75 C74 112.9(10) . . ?
C58 C75 C74 103.8(8) . . ?
C75 C76 C64 115.1(9) . . ?
C75 C76 F01 110.2(9) . . ?
C64 C76 F01 107.2(9) . . ?
C75 C76 C61 115.9(10) . . ?
C64 C76 C61 103.0(9) . . ?
F01 C76 C61 104.6(7) . . ?
F3 C77 F2 109.3(10) . . ?
F3 C77 F1 108.3(10) . . ?
F2 C77 F1 106.1(10) . . ?
F3 C77 C3 114.7(11) . . ?
F2 C77 C3 108.3(10) . . ?
F1 C77 C3 109.9(10) . . ?
F6 C78 F5 109.9(11) . . ?
F6 C78 F4 106.6(9) . . ?
F5 C78 F4 107.6(10) . . ?
F6 C78 C6 110.7(9) . . ?
F5 C78 C6 113.7(10) . . ?
F4 C78 C6 108.0(11) . . ?
F9 C79 F8 108.1(11) . . ?
F9 C79 F7 109.0(9) . . ?
F8 C79 F7 106.9(11) . . ?
F9 C79 C9 112.2(11) . . ?
F8 C79 C9 110.5(10) . . ?
F7 C79 C9 109.9(11) . . ?
F12 C80 F11 109.5(11) . . ?
F12 C80 F10 107.9(11) . . ?
F11 C80 F10 106.2(11) . . ?
F12 C80 C12 113.7(12) . . ?
F11 C80 C12 109.0(10) . . ?
F10 C80 C12 110.2(10) . . ?
F15 C81 F14 108.3(9) . . ?
F15 C81 F13 107.3(9) . . ?
F14 C81 F13 106.8(8) . . ?
F15 C81 C15 111.5(8) . . ?
F14 C81 C15 112.3(9) . . ?
F13 C81 C15 110.4(9) . . ?
F18 C82 F16 108.4(10) . . ?
F18 C82 F17 109.0(11) . . ?
F16 C82 F17 106.1(10) . . ?
F18 C82 C23 113.6(10) . . ?
F16 C82 C23 110.9(10) . . ?
F17 C82 C23 108.6(10) . . ?
F21 C83 F20 110.1(9) . . ?
F21 C83 F19 107.7(9) . . ?
F20 C83 F19 103.3(9) . . ?
F21 C83 C24 116.5(10) . . ?
F20 C83 C24 107.8(9) . . ?
F19 C83 C24 110.7(9) . . ?
F23 C84 F22 107.1(11) . . ?
F23 C84 F24 107.6(10) . . ?
F22 C84 F24 105.4(9) . . ?
F23 C84 C32 111.1(9) . . ?
F22 C84 C32 112.8(10) . . ?
F24 C84 C32 112.4(11) . . ?
F26 C85 F27 109.7(10) . . ?
F26 C85 F25 107.0(9) . . ?
F27 C85 F25 107.1(11) . . ?
F26 C85 C53 112.9(10) . . ?
F27 C85 C53 111.7(9) . . ?
F25 C85 C53 108.2(9) . . ?
F30 C86 F29 110.5(11) . . ?
F30 C86 F28 106.1(11) . . ?
F29 C86 F28 105.3(10) . . ?
F30 C86 C61 112.6(9) . . ?
F29 C86 C61 113.5(11) . . ?
F28 C86 C61 108.3(11) . . ?
F33 C87 F32 109.7(10) . . ?
F33 C87 F31 107.2(10) . . ?
F32 C87 F31 106.5(10) . . ?
F33 C87 C62 112.3(10) . . ?
F32 C87 C62 109.9(10) . . ?
F31 C87 C62 111.0(10) . . ?
F36 C88 F35 106.2(9) . . ?
F36 C88 F34 107.6(10) . . ?
F35 C88 F34 106.4(10) . . ?
F36 C88 C70 112.9(11) . . ?
F35 C88 C70 113.6(11) . . ?
F34 C88 C70 109.7(8) . . ?
F38 C89 F39 110.3(10) . . ?
F38 C89 F37 106.9(11) . . ?
F39 C89 F37 106.3(9) . . ?
F38 C89 C73 113.7(9) . . ?
F39 C89 C73 113.3(11) . . ?
F37 C89 C73 105.7(9) . . ?
F42 C90 F40 109.3(11) . . ?
F42 C90 F41 109.5(10) . . ?
F40 C90 F41 107.2(10) . . ?
F42 C90 C74 116.1(10) . . ?
F40 C90 C74 107.6(9) . . ?
F41 C90 C74 106.9(9) . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.118


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_76f7p2n
_database_code_depnum_ccdc_archive 'CCDC 1812772'
_audit_update_record             
;
2018-01-11 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
hexadeca(trifluoromethyl)-hexafluoro-[76]fullerene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 (CF3)16 F6, 2(C6 H4 (CH3)2]'
_chemical_formula_sum            'C108 H20 F54'
_chemical_formula_weight         2343.24

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.606(2)
_cell_length_b                   15.0480(10)
_cell_length_c                   24.002(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.320(10)
_cell_angle_gamma                90
_cell_volume                     7770.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      35

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_F_000             4616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.303
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8266
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  Pilatus2M
_diffrn_measurement_method       HPC
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102462
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.860
_diffrn_reflns_theta_max         37.627
_diffrn_reflns_theta_full        29.450
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measured_fraction_theta_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_point_group_measured_fraction_full 0.933
_reflns_number_total             21052
_reflns_number_gt                10996
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21052
_refine_ls_number_parameters     1463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.35789(9) 1.01169(13) 0.02729(8) 0.0403(5) Uani 1 1 d . . . . .
F2 F 0.27701(9) 0.92910(14) 0.02721(9) 0.0456(5) Uani 1 1 d . . . . .
F3 F 0.29594(9) 1.02699(13) 0.09029(8) 0.0400(5) Uani 1 1 d . . . . .
F4 F 0.19909(8) 0.79892(13) 0.09620(8) 0.0375(5) Uani 1 1 d . . . . .
F5 F 0.21574(8) 0.66184(13) 0.11816(8) 0.0370(5) Uani 1 1 d . . . . .
F6 F 0.24503(9) 0.71278(13) 0.04212(7) 0.0381(5) Uani 1 1 d . . . . .
F7 F 0.17273(8) 0.73634(12) 0.20634(8) 0.0332(4) Uani 1 1 d . . . . .
F8 F 0.18915(8) 0.68867(13) 0.29031(8) 0.0344(4) Uani 1 1 d . . . . .
F9 F 0.20992(8) 0.60580(12) 0.22256(8) 0.0336(4) Uani 1 1 d . . . . .
F10 F 0.19591(8) 0.86490(13) 0.28320(7) 0.0335(4) Uani 1 1 d . . . . .
F11 F 0.23518(8) 0.96298(12) 0.33992(8) 0.0347(4) Uani 1 1 d . . . . .
F12 F 0.20741(8) 0.83608(12) 0.37025(7) 0.0315(4) Uani 1 1 d . . . . .
F13 F 0.38902(8) 0.91324(12) 0.45583(7) 0.0309(4) Uani 1 1 d . . . . .
F14 F 0.34085(8) 0.99841(11) 0.39520(8) 0.0326(4) Uani 1 1 d . . . . .
F15 F 0.28970(8) 0.90631(12) 0.44186(7) 0.0317(4) Uani 1 1 d . . . . .
F16 F 0.43430(8) 1.11228(11) 0.22400(7) 0.0307(4) Uani 1 1 d . . . . .
F17 F 0.40772(9) 1.09792(12) 0.13604(7) 0.0354(5) Uani 1 1 d . . . . .
F18 F 0.50421(9) 1.09845(11) 0.16655(8) 0.0344(4) Uani 1 1 d . . . . .
F19 F 0.37621(9) 0.86315(14) -0.03134(8) 0.0423(5) Uani 1 1 d . . . . .
F20 F 0.46538(9) 0.92601(13) -0.02064(7) 0.0391(5) Uani 1 1 d . . . . .
F21 F 0.45781(10) 0.78846(14) -0.04477(7) 0.0437(5) Uani 1 1 d . . . . .
F22 F 0.40500(10) 0.61255(14) -0.01036(7) 0.0438(5) Uani 1 1 d . . . . .
F23 F 0.42143(9) 0.51849(12) 0.05666(8) 0.0431(5) Uani 1 1 d . . . . .
F24 F 0.33137(9) 0.57727(13) 0.03930(8) 0.0419(5) Uani 1 1 d . . . . .
F25 F 0.35267(9) 0.45983(11) 0.29940(8) 0.0343(4) Uani 1 1 d . . . . .
F26 F 0.27668(8) 0.53785(12) 0.32259(8) 0.0380(5) Uani 1 1 d . . . . .
F27 F 0.35220(9) 0.50321(12) 0.38331(8) 0.0372(5) Uani 1 1 d . . . . .
F28 F 0.33865(8) 0.62837(12) 0.44779(8) 0.0321(4) Uani 1 1 d . . . . .
F29 F 0.35430(9) 0.75400(13) 0.48886(7) 0.0347(4) Uani 1 1 d . . . . .
F30 F 0.27183(8) 0.73170(12) 0.43322(8) 0.0328(4) Uani 1 1 d . . . . .
F31 F 0.57224(8) 0.84430(12) 0.02135(7) 0.0310(4) Uani 1 1 d . . . . .
F32 F 0.45714(8) 0.63271(11) 0.46695(7) 0.0273(4) Uani 1 1 d . . . . .
F33 F 0.51540(8) 0.80520(12) 0.50240(7) 0.0305(4) Uani 1 1 d . . . . .
F34 F 0.61352(8) 0.77975(12) 0.50525(7) 0.0302(4) Uani 1 1 d . . . . .
F35 F 0.55274(9) 0.68257(13) 0.53571(7) 0.0341(4) Uani 1 1 d . . . . .
F36 F 0.75615(9) 0.84502(13) 0.12960(8) 0.0369(5) Uani 1 1 d . . . . .
F37 F 0.69514(9) 0.86657(13) 0.05562(8) 0.0377(5) Uani 1 1 d . . . . .
F38 F 0.75427(9) 0.75201(14) 0.06204(8) 0.0407(5) Uani 1 1 d . . . . .
F39 F 0.56975(9) 0.64808(13) -0.00541(7) 0.0383(5) Uani 1 1 d . . . . .
F40 F 0.65793(9) 0.59948(13) 0.03063(8) 0.0408(5) Uani 1 1 d . . . . .
F41 F 0.65247(10) 0.72495(14) -0.01183(8) 0.0409(5) Uani 1 1 d . . . . .
F42 F 0.64113(9) 0.57698(13) 0.50557(7) 0.0374(5) Uani 1 1 d . . . . .
F43 F 0.63349(9) 0.48572(12) 0.43711(8) 0.0363(5) Uani 1 1 d . . . . .
F44 F 0.55293(8) 0.51930(12) 0.47777(8) 0.0341(4) Uani 1 1 d . . . . .
F45 F 0.69220(8) 0.68834(12) 0.44258(7) 0.0288(4) Uani 1 1 d . . . . .
F46 F 0.71758(8) 0.55546(11) 0.38204(7) 0.0288(4) Uani 1 1 d . . . . .
F47 F 0.77841(8) 0.75676(13) 0.38817(7) 0.0336(4) Uani 1 1 d . . . . .
F48 F 0.81689(8) 0.75068(13) 0.30936(7) 0.0360(5) Uani 1 1 d . . . . .
F49 F 0.82028(8) 0.63602(13) 0.36190(8) 0.0357(5) Uani 1 1 d . . . . .
F50 F 0.75243(8) 0.50317(12) 0.20713(7) 0.0320(4) Uani 1 1 d . . . . .
F51 F 0.76438(9) 0.49096(12) 0.29604(8) 0.0347(4) Uani 1 1 d . . . . .
F52 F 0.82494(8) 0.57605(12) 0.25445(8) 0.0327(4) Uani 1 1 d . . . . .
F53 F 0.78213(8) 0.72180(12) 0.20527(7) 0.0314(4) Uani 1 1 d . . . . .
F54 F 0.73083(8) 0.62200(12) 0.12825(7) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.30266(13) 0.83372(19) 0.16831(12) 0.0223(7) Uani 1 1 d . . . . .
C2 C 0.28997(13) 0.82045(19) 0.22235(12) 0.0217(6) Uani 1 1 d . . . . .
C3 C 0.31732(13) 0.87459(18) 0.26479(12) 0.0211(6) Uani 1 1 d . . . . .
C4 C 0.37081(13) 0.92269(17) 0.25534(12) 0.0200(6) Uani 1 1 d . . . . .
C5 C 0.38328(14) 0.93823(18) 0.19951(11) 0.0196(6) Uani 1 1 d . . . . .
C6 C 0.34425(14) 0.90093(19) 0.15653(12) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.35921(14) 0.8979(2) 0.09683(12) 0.0249(7) Uani 1 1 d . . . . .
C8 C 0.34389(14) 0.8005(2) 0.08558(12) 0.0246(7) Uani 1 1 d . . . . .
C9 C 0.30291(14) 0.7595(2) 0.12561(12) 0.0251(7) Uani 1 1 d . . . . .
C10 C 0.33876(13) 0.68367(19) 0.15924(12) 0.0223(7) Uani 1 1 d . . . . .
C11 C 0.32500(13) 0.66953(19) 0.21643(12) 0.0219(6) Uani 1 1 d . . . . .
C12 C 0.27880(13) 0.72738(19) 0.24463(12) 0.0225(7) Uani 1 1 d . . . . .
C13 C 0.30273(13) 0.74257(19) 0.30581(12) 0.0216(6) Uani 1 1 d . . . . .
C14 C 0.29932(14) 0.84012(19) 0.32103(12) 0.0229(7) Uani 1 1 d . . . . .
C15 C 0.35097(14) 0.84789(19) 0.37044(12) 0.0221(6) Uani 1 1 d . . . . .
C16 C 0.41172(14) 0.87340(18) 0.34873(12) 0.0199(6) Uani 1 1 d . . . . .
C17 C 0.42186(13) 0.91651(18) 0.30081(12) 0.0195(6) Uani 1 1 d . . . . .
C18 C 0.48537(13) 0.91895(17) 0.28381(11) 0.0186(6) Uani 1 1 d . . . . .
C19 C 0.49514(13) 0.94165(17) 0.23075(12) 0.0193(6) Uani 1 1 d . . . . .
C20 C 0.44610(13) 0.96987(18) 0.18528(12) 0.0197(6) Uani 1 1 d . . . . .
C21 C 0.46918(14) 0.92302(18) 0.13338(12) 0.0207(6) Uani 1 1 d . . . . .
C22 C 0.42967(14) 0.89507(19) 0.09119(12) 0.0230(7) Uani 1 1 d . . . . .
C23 C 0.44106(14) 0.8207(2) 0.04867(12) 0.0240(7) Uani 1 1 d . . . . .
C24 C 0.38923(14) 0.7589(2) 0.06336(12) 0.0242(7) Uani 1 1 d . . . . .
C25 C 0.41098(14) 0.6684(2) 0.08169(12) 0.0241(7) Uani 1 1 d . . . . .
C26 C 0.39195(14) 0.64792(19) 0.14012(12) 0.0230(7) Uani 1 1 d . . . . .
C27 C 0.43686(14) 0.60299(18) 0.17734(12) 0.0220(7) Uani 1 1 d . . . . .
C28 C 0.42073(13) 0.58864(18) 0.23099(12) 0.0207(6) Uani 1 1 d . . . . .
C29 C 0.36584(13) 0.62010(18) 0.25043(12) 0.0213(6) Uani 1 1 d . . . . .
C30 C 0.37150(13) 0.61280(18) 0.31527(12) 0.0198(6) Uani 1 1 d . . . . .
C31 C 0.34450(14) 0.69696(19) 0.33787(12) 0.0216(6) Uani 1 1 d . . . . .
C32 C 0.36619(14) 0.74832(19) 0.39160(12) 0.0214(6) Uani 1 1 d . . . . .
C33 C 0.43690(13) 0.75101(19) 0.40320(11) 0.0200(6) Uani 1 1 d . . . . .
C34 C 0.45971(14) 0.82306(18) 0.37888(11) 0.0201(6) Uani 1 1 d . . . . .
C35 C 0.52275(13) 0.83134(18) 0.36659(11) 0.0180(6) Uani 1 1 d . . . . .
C36 C 0.53587(13) 0.87470(17) 0.31758(11) 0.0176(6) Uani 1 1 d . . . . .
C37 C 0.59351(13) 0.85601(17) 0.29537(11) 0.0169(6) Uani 1 1 d . . . . .
C38 C 0.59919(13) 0.87291(18) 0.23777(11) 0.0189(6) Uani 1 1 d . . . . .
C39 C 0.54841(13) 0.91272(17) 0.20616(11) 0.0178(6) Uani 1 1 d . . . . .
C40 C 0.53500(14) 0.89882(18) 0.14853(12) 0.0207(6) Uani 1 1 d . . . . .
C41 C 0.57717(14) 0.84655(19) 0.12188(12) 0.0211(6) Uani 1 1 d . . . . .
C42 C 0.56323(15) 0.7948(2) 0.06874(12) 0.0243(7) Uani 1 1 d . . . . .
C43 C 0.49680(14) 0.7628(2) 0.06448(11) 0.0243(7) Uani 1 1 d . . . . .
C44 C 0.48017(14) 0.6843(2) 0.08470(12) 0.0236(7) Uani 1 1 d . . . . .
C45 C 0.52387(14) 0.63169(19) 0.12004(12) 0.0229(7) Uani 1 1 d . . . . .
C46 C 0.50238(14) 0.59362(18) 0.16827(12) 0.0221(6) Uani 1 1 d . . . . .
C47 C 0.54742(14) 0.57255(18) 0.21449(12) 0.0221(7) Uani 1 1 d . . . . .
C48 C 0.52863(14) 0.56309(18) 0.26947(12) 0.0211(6) Uani 1 1 d . . . . .
C49 C 0.46569(13) 0.57193(18) 0.27696(12) 0.0210(6) Uani 1 1 d . . . . .
C50 C 0.44222(13) 0.59678(18) 0.32720(12) 0.0203(6) Uani 1 1 d . . . . .
C51 C 0.48541(14) 0.61237(18) 0.37299(12) 0.0220(6) Uani 1 1 d . . . . .
C52 C 0.47887(14) 0.67479(19) 0.42162(11) 0.0214(6) Uani 1 1 d . . . . .
C53 C 0.54766(14) 0.70476(19) 0.43632(12) 0.0218(6) Uani 1 1 d . . . . .
C54 C 0.56517(14) 0.77331(18) 0.39374(11) 0.0198(6) Uani 1 1 d . . . . .
C55 C 0.62122(13) 0.75716(18) 0.37375(11) 0.0189(6) Uani 1 1 d . . . . .
C56 C 0.63702(13) 0.79690(18) 0.32484(11) 0.0189(6) Uani 1 1 d . . . . .
C57 C 0.68475(13) 0.75825(18) 0.29517(12) 0.0193(6) Uani 1 1 d . . . . .
C58 C 0.68700(13) 0.77129(18) 0.23967(12) 0.0208(6) Uani 1 1 d . . . . .
C59 C 0.64357(13) 0.82753(18) 0.20873(12) 0.0196(6) Uani 1 1 d . . . . .
C60 C 0.63199(14) 0.81781(19) 0.15065(12) 0.0208(6) Uani 1 1 d . . . . .
C61 C 0.66742(14) 0.7530(2) 0.11718(12) 0.0246(7) Uani 1 1 d . . . . .
C62 C 0.61111(14) 0.7163(2) 0.07747(12) 0.0249(7) Uani 1 1 d . . . . .
C63 C 0.58649(15) 0.64869(19) 0.11725(12) 0.0245(7) Uani 1 1 d . . . . .
C64 C 0.62971(14) 0.62473(19) 0.15955(12) 0.0229(7) Uani 1 1 d . . . . .
C65 C 0.61170(14) 0.58633(18) 0.20880(12) 0.0221(6) Uani 1 1 d . . . . .
C66 C 0.65416(13) 0.58758(19) 0.25820(12) 0.0225(7) Uani 1 1 d . . . . .
C67 C 0.63474(14) 0.58180(18) 0.30994(12) 0.0221(6) Uani 1 1 d . . . . .
C68 C 0.57131(14) 0.57059(18) 0.31776(12) 0.0224(7) Uani 1 1 d . . . . .
C69 C 0.54818(14) 0.59377(18) 0.36844(12) 0.0207(6) Uani 1 1 d . . . . .
C70 C 0.59046(14) 0.62718(19) 0.41865(12) 0.0216(6) Uani 1 1 d . . . . .
C71 C 0.64909(14) 0.67221(19) 0.39766(12) 0.0223(6) Uani 1 1 d . . . . .
C72 C 0.68094(14) 0.62018(19) 0.35391(12) 0.0232(7) Uani 1 1 d . . . . .
C73 C 0.72159(14) 0.6768(2) 0.31653(12) 0.0231(7) Uani 1 1 d . . . . .
C74 C 0.71993(14) 0.62443(19) 0.25903(12) 0.0226(7) Uani 1 1 d . . . . .
C75 C 0.72104(14) 0.69831(19) 0.21313(12) 0.0224(6) Uani 1 1 d . . . . .
C76 C 0.68967(14) 0.6733(2) 0.15551(13) 0.0259(7) Uani 1 1 d . . . . .
C77 C 0.32174(16) 0.9669(2) 0.05968(13) 0.0302(8) Uani 1 1 d . . . . .
C78 C 0.23955(15) 0.7321(2) 0.09547(13) 0.0293(7) Uani 1 1 d . . . . .
C79 C 0.21152(14) 0.6890(2) 0.24064(13) 0.0280(7) Uani 1 1 d . . . . .
C80 C 0.23381(15) 0.8759(2) 0.32950(13) 0.0284(7) Uani 1 1 d . . . . .
C81 C 0.34138(15) 0.9166(2) 0.41685(13) 0.0270(7) Uani 1 1 d . . . . .
C82 C 0.44815(15) 1.07116(19) 0.17763(13) 0.0251(7) Uani 1 1 d . . . . .
C83 C 0.43529(16) 0.8512(2) -0.01306(13) 0.0326(8) Uani 1 1 d . . . . .
C84 C 0.39167(15) 0.5930(2) 0.04117(14) 0.0321(8) Uani 1 1 d . . . . .
C85 C 0.33808(14) 0.5273(2) 0.33082(13) 0.0256(7) Uani 1 1 d . . . . .
C86 C 0.33258(14) 0.7160(2) 0.44097(13) 0.0265(7) Uani 1 1 d . . . . .
C87 C 0.55772(14) 0.7426(2) 0.49577(12) 0.0250(7) Uani 1 1 d . . . . .
C88 C 0.71954(16) 0.8041(2) 0.09018(13) 0.0321(8) Uani 1 1 d . . . . .
C89 C 0.62362(16) 0.6729(2) 0.02196(13) 0.0327(8) Uani 1 1 d . . . . .
C90 C 0.60512(15) 0.5518(2) 0.46082(13) 0.0272(7) Uani 1 1 d . . . . .
C91 C 0.78502(15) 0.7040(2) 0.34447(13) 0.0280(7) Uani 1 1 d . . . . .
C92 C 0.76654(15) 0.5487(2) 0.25428(13) 0.0274(7) Uani 1 1 d . . . . .
C01 C 0.51282(16) 1.0835(2) 0.37835(14) 0.0317(8) Uani 1 1 d . . . . .
C02 C 0.56482(17) 1.0980(2) 0.35054(14) 0.0366(8) Uani 1 1 d . . . . .
H02 H 0.5618 1.1354 0.3185 0.044 Uiso 1 1 calc R U . . .
C03 C 0.62127(17) 1.0596(2) 0.36807(14) 0.0366(8) Uani 1 1 d . . . . .
H03 H 0.6561 1.0712 0.3478 0.044 Uiso 1 1 calc R U . . .
C04 C 0.62845(15) 1.0047(2) 0.41431(14) 0.0323(8) Uani 1 1 d . . . . .
C05 C 0.57618(17) 0.9894(2) 0.44193(14) 0.0355(8) Uani 1 1 d . . . . .
H05 H 0.5791 0.9513 0.4736 0.043 Uiso 1 1 calc R U . . .
C06 C 0.51971(17) 1.0283(2) 0.42450(14) 0.0341(8) Uani 1 1 d . . . . .
H06 H 0.4848 1.0169 0.4448 0.041 Uiso 1 1 calc R U . . .
C07 C 0.45192(17) 1.1270(2) 0.36027(16) 0.0423(9) Uani 1 1 d . . . . .
H07A H 0.4593 1.1824 0.3406 0.063 Uiso 1 1 calc R U . . .
H07B H 0.4299 1.1399 0.3932 0.063 Uiso 1 1 calc R U . . .
H07C H 0.4267 1.0870 0.3352 0.063 Uiso 1 1 calc R U . . .
C08 C 0.68990(17) 0.9645(3) 0.43430(16) 0.0449(9) Uani 1 1 d . . . . .
H08A H 0.7145 1.0076 0.4576 0.067 Uiso 1 1 calc R U . . .
H08B H 0.7122 0.9485 0.4020 0.067 Uiso 1 1 calc R U . . .
H08C H 0.6832 0.9111 0.4564 0.067 Uiso 1 1 calc R U . . .
C09 C 0.5000(2) 0.3522(2) 0.20366(18) 0.0481(10) Uani 1 1 d . . . . .
C010 C 0.46275(19) 0.3493(2) 0.2459(2) 0.0497(11) Uani 1 1 d . . . . .
H010 H 0.4190 0.3505 0.2366 0.060 Uiso 1 1 calc R U . . .
C011 C 0.4842(2) 0.3448(3) 0.3005(2) 0.0579(12) Uani 1 1 d . . . . .
H011 H 0.4555 0.3440 0.3281 0.069 Uiso 1 1 calc R U . . .
C012 C 0.5446(2) 0.3416(2) 0.31634(19) 0.0516(11) Uani 1 1 d . . . . .
C013 C 0.5858(2) 0.3475(3) 0.2774(2) 0.0584(13) Uani 1 1 d . . . . .
H013 H 0.6292 0.3482 0.2887 0.070 Uiso 1 1 calc R U . . .
C014 C 0.5642(2) 0.3529(3) 0.2187(2) 0.0688(15) Uani 1 1 d . . . . .
H014 H 0.5928 0.3568 0.1910 0.083 Uiso 1 1 calc R U . . .
C015 C 0.4765(3) 0.3543(4) 0.1433(2) 0.0910(19) Uani 1 1 d . . . . .
H01A H 0.4665 0.2937 0.1305 0.137 Uiso 1 1 calc R U . . .
H01B H 0.5085 0.3792 0.1215 0.137 Uiso 1 1 calc R U . . .
H01C H 0.4391 0.3912 0.1384 0.137 Uiso 1 1 calc R U . . .
C016 C 0.5682(3) 0.3304(3) 0.3777(2) 0.0811(16) Uani 1 1 d . . . . .
H01D H 0.5640 0.2681 0.3886 0.122 Uiso 1 1 calc R U . . .
H01E H 0.5436 0.3679 0.4008 0.122 Uiso 1 1 calc R U . . .
H01F H 0.6120 0.3480 0.3833 0.122 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C77 1.335(4) . ?
F2 C77 1.313(4) . ?
F3 C77 1.321(4) . ?
F4 C78 1.333(4) . ?
F5 C78 1.316(4) . ?
F6 C78 1.329(4) . ?
F7 C79 1.327(3) . ?
F8 C79 1.327(4) . ?
F9 C79 1.325(4) . ?
F10 C80 1.328(3) . ?
F11 C80 1.334(4) . ?
F12 C80 1.321(4) . ?
F13 C81 1.326(3) . ?
F14 C81 1.337(3) . ?
F15 C81 1.325(4) . ?
F16 C82 1.332(3) . ?
F17 C82 1.327(3) . ?
F18 C82 1.329(4) . ?
F19 C83 1.323(4) . ?
F20 C83 1.321(4) . ?
F21 C83 1.332(4) . ?
F22 C84 1.329(4) . ?
F23 C84 1.329(4) . ?
F24 C84 1.321(4) . ?
F25 C85 1.321(4) . ?
F26 C85 1.332(3) . ?
F27 C85 1.320(3) . ?
F28 C86 1.334(3) . ?
F29 C86 1.330(3) . ?
F30 C86 1.330(3) . ?
F31 C42 1.388(3) . ?
F32 C52 1.378(3) . ?
F33 C87 1.332(3) . ?
F34 C87 1.329(3) . ?
F35 C87 1.329(3) . ?
F36 C88 1.327(4) . ?
F37 C88 1.330(4) . ?
F38 C88 1.314(4) . ?
F39 C89 1.335(4) . ?
F40 C89 1.336(4) . ?
F41 C89 1.324(4) . ?
F42 C90 1.322(3) . ?
F43 C90 1.325(4) . ?
F44 C90 1.328(4) . ?
F45 C71 1.380(3) . ?
F46 C72 1.390(3) . ?
F47 C91 1.334(4) . ?
F48 C91 1.336(4) . ?
F49 C91 1.320(3) . ?
F50 C92 1.334(3) . ?
F51 C92 1.331(4) . ?
F52 C92 1.327(4) . ?
F53 C75 1.396(3) . ?
F54 C76 1.387(3) . ?
C1 C2 1.365(4) . ?
C1 C6 1.399(4) . ?
C1 C9 1.517(4) . ?
C2 C3 1.393(4) . ?
C2 C12 1.526(4) . ?
C3 C4 1.400(4) . ?
C3 C14 1.530(4) . ?
C4 C5 1.411(4) . ?
C4 C17 1.481(4) . ?
C5 C6 1.389(4) . ?
C5 C20 1.507(4) . ?
C6 C7 1.499(4) . ?
C7 C8 1.521(4) . ?
C7 C22 1.541(4) . ?
C7 C77 1.548(4) . ?
C8 C24 1.316(4) . ?
C8 C9 1.499(4) . ?
C9 C78 1.544(4) . ?
C9 C10 1.561(4) . ?
C10 C26 1.385(4) . ?
C10 C11 1.447(4) . ?
C11 C29 1.365(4) . ?
C11 C12 1.529(4) . ?
C12 C13 1.528(4) . ?
C12 C79 1.559(4) . ?
C13 C31 1.323(4) . ?
C13 C14 1.516(4) . ?
C14 C80 1.545(4) . ?
C14 C15 1.556(4) . ?
C15 C16 1.506(4) . ?
C15 C81 1.547(4) . ?
C15 C32 1.606(4) . ?
C16 C17 1.356(4) . ?
C16 C34 1.426(4) . ?
C17 C18 1.468(4) . ?
C18 C19 1.354(4) . ?
C18 C36 1.458(4) . ?
C19 C39 1.410(4) . ?
C19 C20 1.510(4) . ?
C20 C82 1.536(4) . ?
C20 C21 1.553(4) . ?
C21 C22 1.331(4) . ?
C21 C40 1.480(4) . ?
C22 C23 1.550(4) . ?
C23 C43 1.507(4) . ?
C23 C24 1.522(4) . ?
C23 C83 1.545(4) . ?
C24 C25 1.493(4) . ?
C25 C44 1.509(4) . ?
C25 C84 1.527(4) . ?
C25 C26 1.529(4) . ?
C26 C27 1.427(4) . ?
C27 C28 1.382(4) . ?
C27 C46 1.459(4) . ?
C28 C29 1.397(4) . ?
C28 C49 1.423(4) . ?
C29 C30 1.554(4) . ?
C30 C31 1.516(4) . ?
C30 C85 1.538(4) . ?
C30 C50 1.547(4) . ?
C31 C32 1.539(4) . ?
C32 C86 1.526(4) . ?
C32 C33 1.528(4) . ?
C33 C34 1.346(4) . ?
C33 C52 1.503(4) . ?
C34 C35 1.425(4) . ?
C35 C54 1.384(4) . ?
C35 C36 1.397(4) . ?
C36 C37 1.427(4) . ?
C37 C38 1.422(4) . ?
C37 C56 1.433(4) . ?
C38 C39 1.408(4) . ?
C38 C59 1.413(4) . ?
C39 C40 1.402(4) . ?
C40 C41 1.402(4) . ?
C41 C60 1.384(4) . ?
C41 C42 1.501(4) . ?
C42 C43 1.509(4) . ?
C42 C62 1.572(4) . ?
C43 C44 1.338(4) . ?
C44 C45 1.445(4) . ?
C45 C63 1.385(4) . ?
C45 C46 1.408(4) . ?
C46 C47 1.441(4) . ?
C47 C65 1.423(4) . ?
C47 C48 1.423(4) . ?
C48 C49 1.394(4) . ?
C48 C68 1.417(4) . ?
C49 C50 1.402(4) . ?
C50 C51 1.394(4) . ?
C51 C69 1.399(4) . ?
C51 C52 1.515(4) . ?
C52 C53 1.562(4) . ?
C53 C54 1.524(4) . ?
C53 C87 1.533(4) . ?
C53 C70 1.572(4) . ?
C54 C55 1.365(4) . ?
C55 C56 1.388(4) . ?
C55 C71 1.504(4) . ?
C56 C57 1.430(4) . ?
C57 C58 1.352(4) . ?
C57 C73 1.524(4) . ?
C58 C59 1.421(4) . ?
C58 C75 1.496(4) . ?
C59 C60 1.401(4) . ?
C60 C61 1.516(4) . ?
C61 C88 1.554(5) . ?
C61 C76 1.559(4) . ?
C61 C62 1.574(4) . ?
C62 C63 1.524(4) . ?
C62 C89 1.530(4) . ?
C63 C64 1.363(4) . ?
C64 C65 1.403(4) . ?
C64 C76 1.499(4) . ?
C65 C66 1.430(4) . ?
C66 C67 1.350(4) . ?
C66 C74 1.524(4) . ?
C67 C68 1.411(4) . ?
C67 C72 1.499(4) . ?
C68 C69 1.402(4) . ?
C69 C70 1.528(4) . ?
C70 C90 1.533(4) . ?
C70 C71 1.561(4) . ?
C71 C72 1.524(4) . ?
C72 C73 1.565(4) . ?
C73 C91 1.525(4) . ?
C73 C74 1.587(4) . ?
C74 C92 1.532(4) . ?
C74 C75 1.567(4) . ?
C75 C76 1.529(4) . ?
C01 C02 1.376(5) . ?
C01 C06 1.381(5) . ?
C01 C07 1.498(5) . ?
C02 C03 1.380(5) . ?
C03 C04 1.381(5) . ?
C04 C05 1.381(5) . ?
C04 C08 1.497(5) . ?
C05 C06 1.383(5) . ?
C09 C010 1.352(6) . ?
C09 C014 1.399(6) . ?
C09 C015 1.489(6) . ?
C010 C011 1.351(6) . ?
C011 C012 1.325(6) . ?
C012 C013 1.353(6) . ?
C012 C016 1.523(6) . ?
C013 C014 1.446(7) . ?

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 C6 119.2(3) . . ?
C2 C1 C9 123.2(3) . . ?
C6 C1 C9 110.7(3) . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 C12 121.3(3) . . ?
C3 C2 C12 110.5(2) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 C14 108.8(2) . . ?
C4 C3 C14 126.8(2) . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C17 114.7(2) . . ?
C5 C4 C17 121.0(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C20 117.2(3) . . ?
C4 C5 C20 121.5(2) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C7 123.5(3) . . ?
C1 C6 C7 111.8(2) . . ?
C6 C7 C8 97.9(2) . . ?
C6 C7 C22 112.8(2) . . ?
C8 C7 C22 99.1(2) . . ?
C6 C7 C77 112.5(3) . . ?
C8 C7 C77 116.8(2) . . ?
C22 C7 C77 115.8(3) . . ?
C24 C8 C9 124.8(3) . . ?
C24 C8 C7 111.8(3) . . ?
C9 C8 C7 114.5(3) . . ?
C8 C9 C1 99.7(2) . . ?
C8 C9 C78 111.1(2) . . ?
C1 C9 C78 117.0(3) . . ?
C8 C9 C10 109.8(2) . . ?
C1 C9 C10 102.8(2) . . ?
C78 C9 C10 115.1(2) . . ?
C26 C10 C11 120.5(3) . . ?
C26 C10 C9 120.0(3) . . ?
C11 C10 C9 117.5(3) . . ?
C29 C11 C10 118.0(3) . . ?
C29 C11 C12 117.2(3) . . ?
C10 C11 C12 122.4(3) . . ?
C2 C12 C13 98.6(2) . . ?
C2 C12 C11 103.7(2) . . ?
C13 C12 C11 109.5(2) . . ?
C2 C12 C79 119.7(2) . . ?
C13 C12 C79 110.2(2) . . ?
C11 C12 C79 113.9(2) . . ?
C31 C13 C14 114.1(3) . . ?
C31 C13 C12 129.3(3) . . ?
C14 C13 C12 110.9(2) . . ?
C13 C14 C3 95.4(2) . . ?
C13 C14 C80 115.7(2) . . ?
C3 C14 C80 108.0(2) . . ?
C13 C14 C15 102.1(2) . . ?
C3 C14 C15 115.1(2) . . ?
C80 C14 C15 118.3(2) . . ?
C16 C15 C81 105.0(2) . . ?
C16 C15 C14 110.0(2) . . ?
C81 C15 C14 117.7(2) . . ?
C16 C15 C32 100.8(2) . . ?
C81 C15 C32 115.6(2) . . ?
C14 C15 C32 106.4(2) . . ?
C17 C16 C34 121.2(3) . . ?
C17 C16 C15 129.1(3) . . ?
C34 C16 C15 107.8(2) . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 C4 119.2(3) . . ?
C18 C17 C4 116.4(2) . . ?
C19 C18 C36 117.7(3) . . ?
C19 C18 C17 119.9(3) . . ?
C36 C18 C17 120.3(3) . . ?
C18 C19 C39 121.4(3) . . ?
C18 C19 C20 126.2(3) . . ?
C39 C19 C20 109.2(2) . . ?
C5 C20 C19 109.5(2) . . ?
C5 C20 C82 112.2(2) . . ?
C19 C20 C82 109.8(2) . . ?
C5 C20 C21 113.6(2) . . ?
C19 C20 C21 101.3(2) . . ?
C82 C20 C21 109.8(2) . . ?
C22 C21 C40 130.0(3) . . ?
C22 C21 C20 121.5(3) . . ?
C40 C21 C20 106.7(2) . . ?
C21 C22 C7 119.6(3) . . ?
C21 C22 C23 126.8(3) . . ?
C7 C22 C23 107.2(2) . . ?
C43 C23 C24 100.1(2) . . ?
C43 C23 C83 113.9(3) . . ?
C24 C23 C83 114.1(2) . . ?
C43 C23 C22 115.1(2) . . ?
C24 C23 C22 97.1(2) . . ?
C83 C23 C22 114.4(2) . . ?
C8 C24 C25 122.7(3) . . ?
C8 C24 C23 113.3(3) . . ?
C25 C24 C23 114.0(3) . . ?
C24 C25 C44 98.8(2) . . ?
C24 C25 C84 115.5(2) . . ?
C44 C25 C84 111.0(3) . . ?
C24 C25 C26 110.5(2) . . ?
C44 C25 C26 109.7(2) . . ?
C84 C25 C26 110.7(3) . . ?
C10 C26 C27 120.9(3) . . ?
C10 C26 C25 121.8(3) . . ?
C27 C26 C25 116.4(3) . . ?
C28 C27 C26 116.2(3) . . ?
C28 C27 C46 117.1(3) . . ?
C26 C27 C46 124.4(3) . . ?
C27 C28 C29 123.6(3) . . ?
C27 C28 C49 122.5(3) . . ?
C29 C28 C49 109.9(3) . . ?
C11 C29 C28 120.4(3) . . ?
C11 C29 C30 128.6(3) . . ?
C28 C29 C30 108.7(2) . . ?
C31 C30 C85 114.0(3) . . ?
C31 C30 C50 118.0(2) . . ?
C85 C30 C50 107.6(2) . . ?
C31 C30 C29 107.6(2) . . ?
C85 C30 C29 107.9(2) . . ?
C50 C30 C29 100.4(2) . . ?
C13 C31 C30 119.3(3) . . ?
C13 C31 C32 111.4(3) . . ?
C30 C31 C32 128.5(2) . . ?
C86 C32 C33 114.0(2) . . ?
C86 C32 C31 111.2(2) . . ?
C33 C32 C31 112.8(2) . . ?
C86 C32 C15 116.4(2) . . ?
C33 C32 C15 101.8(2) . . ?
C31 C32 C15 99.5(2) . . ?
C34 C33 C52 120.5(3) . . ?
C34 C33 C32 110.0(2) . . ?
C52 C33 C32 126.8(2) . . ?
C33 C34 C35 123.7(3) . . ?
C33 C34 C16 111.7(3) . . ?
C35 C34 C16 120.8(3) . . ?
C54 C35 C36 120.9(3) . . ?
C54 C35 C34 116.8(3) . . ?
C36 C35 C34 119.2(2) . . ?
C35 C36 C37 118.3(2) . . ?
C35 C36 C18 118.8(3) . . ?
C37 C36 C18 121.1(3) . . ?
C38 C37 C36 119.0(2) . . ?
C38 C37 C56 118.6(3) . . ?
C36 C37 C56 119.6(3) . . ?
C39 C38 C59 118.0(3) . . ?
C39 C38 C37 117.8(3) . . ?
C59 C38 C37 121.1(3) . . ?
C40 C39 C38 123.2(3) . . ?
C40 C39 C19 110.9(2) . . ?
C38 C39 C19 122.1(3) . . ?
C41 C40 C39 116.7(3) . . ?
C41 C40 C21 132.5(3) . . ?
C39 C40 C21 108.2(3) . . ?
C60 C41 C40 120.7(3) . . ?
C60 C41 C42 110.9(3) . . ?
C40 C41 C42 126.2(3) . . ?
F31 C42 C41 112.7(2) . . ?
F31 C42 C43 108.7(2) . . ?
C41 C42 C43 109.8(2) . . ?
F31 C42 C62 111.8(3) . . ?
C41 C42 C62 101.5(2) . . ?
C43 C42 C62 112.3(3) . . ?
C44 C43 C23 111.5(3) . . ?
C44 C43 C42 122.9(3) . . ?
C23 C43 C42 124.4(3) . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 C25 114.9(3) . . ?
C45 C44 C25 122.1(3) . . ?
C63 C45 C46 120.9(3) . . ?
C63 C45 C44 117.3(3) . . ?
C46 C45 C44 117.3(3) . . ?
C45 C46 C47 118.1(3) . . ?
C45 C46 C27 118.8(3) . . ?
C47 C46 C27 120.1(3) . . ?
C65 C47 C48 117.9(3) . . ?
C65 C47 C46 119.3(3) . . ?
C48 C47 C46 120.3(3) . . ?
C49 C48 C68 117.1(3) . . ?
C49 C48 C47 118.4(3) . . ?
C68 C48 C47 122.0(3) . . ?
C48 C49 C50 124.8(3) . . ?
C48 C49 C28 121.4(3) . . ?
C50 C49 C28 110.1(3) . . ?
C51 C50 C49 117.0(3) . . ?
C51 C50 C30 134.2(3) . . ?
C49 C50 C30 108.2(2) . . ?
C50 C51 C69 119.2(3) . . ?
C50 C51 C52 127.5(3) . . ?
C69 C51 C52 110.1(2) . . ?
F32 C52 C33 110.0(2) . . ?
F32 C52 C51 112.7(2) . . ?
C33 C52 C51 110.1(2) . . ?
F32 C52 C53 109.9(2) . . ?
C33 C52 C53 112.4(2) . . ?
C51 C52 C53 101.4(2) . . ?
C54 C53 C87 110.5(2) . . ?
C54 C53 C52 109.5(2) . . ?
C87 C53 C52 111.6(2) . . ?
C54 C53 C70 97.6(2) . . ?
C87 C53 C70 119.4(2) . . ?
C52 C53 C70 107.2(2) . . ?
C55 C54 C35 121.1(3) . . ?
C55 C54 C53 113.5(2) . . ?
C35 C54 C53 123.2(3) . . ?
C54 C55 C56 121.1(3) . . ?
C54 C55 C71 110.7(3) . . ?
C56 C55 C71 124.6(3) . . ?
C55 C56 C57 119.4(3) . . ?
C55 C56 C37 118.9(3) . . ?
C57 C56 C37 118.5(3) . . ?
C58 C57 C56 121.7(3) . . ?
C58 C57 C73 112.5(3) . . ?
C56 C57 C73 122.5(3) . . ?
C57 C58 C59 121.3(3) . . ?
C57 C58 C75 112.1(2) . . ?
C59 C58 C75 122.8(3) . . ?
C60 C59 C38 118.3(3) . . ?
C60 C59 C58 120.4(3) . . ?
C38 C59 C58 118.4(3) . . ?
C41 C60 C59 122.0(3) . . ?
C41 C60 C61 112.8(2) . . ?
C59 C60 C61 122.8(3) . . ?
C60 C61 C88 108.9(2) . . ?
C60 C61 C76 109.0(2) . . ?
C88 C61 C76 115.5(2) . . ?
C60 C61 C62 98.4(2) . . ?
C88 C61 C62 118.1(2) . . ?
C76 C61 C62 105.5(2) . . ?
C63 C62 C89 111.1(3) . . ?
C63 C62 C42 108.8(3) . . ?
C89 C62 C42 111.8(2) . . ?
C63 C62 C61 98.6(2) . . ?
C89 C62 C61 119.2(3) . . ?
C42 C62 C61 106.2(2) . . ?
C64 C63 C45 121.3(3) . . ?
C64 C63 C62 112.9(3) . . ?
C45 C63 C62 123.6(3) . . ?
C63 C64 C65 120.8(3) . . ?
C63 C64 C76 111.1(3) . . ?
C65 C64 C76 124.4(3) . . ?
C64 C65 C47 119.3(3) . . ?
C64 C65 C66 119.1(3) . . ?
C47 C65 C66 118.6(3) . . ?
C67 C66 C65 122.1(3) . . ?
C67 C66 C74 112.4(2) . . ?
C65 C66 C74 122.8(3) . . ?
C66 C67 C68 121.3(3) . . ?
C66 C67 C72 112.3(3) . . ?
C68 C67 C72 123.0(3) . . ?
C69 C68 C67 121.0(3) . . ?
C69 C68 C48 118.2(3) . . ?
C67 C68 C48 117.9(3) . . ?
C51 C69 C68 122.9(3) . . ?
C51 C69 C70 112.7(3) . . ?
C68 C69 C70 122.1(3) . . ?
C69 C70 C90 110.4(2) . . ?
C69 C70 C71 109.4(2) . . ?
C90 C70 C71 114.2(2) . . ?
C69 C70 C53 97.7(2) . . ?
C90 C70 C53 117.5(2) . . ?
C71 C70 C53 106.3(2) . . ?
F45 C71 C55 111.5(2) . . ?
F45 C71 C72 108.3(2) . . ?
C55 C71 C72 111.3(2) . . ?
F45 C71 C70 109.5(2) . . ?
C55 C71 C70 100.6(2) . . ?
C72 C71 C70 115.5(2) . . ?
F46 C72 C67 112.6(2) . . ?
F46 C72 C71 107.4(2) . . ?
C67 C72 C71 111.7(2) . . ?
F46 C72 C73 109.6(2) . . ?
C67 C72 C73 100.3(2) . . ?
C71 C72 C73 115.4(2) . . ?
C57 C73 C91 110.6(2) . . ?
C57 C73 C72 109.1(2) . . ?
C91 C73 C72 115.0(2) . . ?
C57 C73 C74 97.9(2) . . ?
C91 C73 C74 117.6(3) . . ?
C72 C73 C74 105.0(2) . . ?
C66 C74 C92 110.3(2) . . ?
C66 C74 C75 108.9(2) . . ?
C92 C74 C75 115.0(3) . . ?
C66 C74 C73 97.9(2) . . ?
C92 C74 C73 118.2(2) . . ?
C75 C74 C73 105.0(2) . . ?
F53 C75 C58 112.3(2) . . ?
F53 C75 C76 106.6(2) . . ?
C58 C75 C76 111.8(2) . . ?
F53 C75 C74 110.5(2) . . ?
C58 C75 C74 100.5(2) . . ?
C76 C75 C74 115.3(2) . . ?
F54 C76 C64 110.8(2) . . ?
F54 C76 C75 108.3(2) . . ?
C64 C76 C75 112.0(2) . . ?
F54 C76 C61 109.0(2) . . ?
C64 C76 C61 101.1(2) . . ?
C75 C76 C61 115.5(2) . . ?
F2 C77 F3 107.5(3) . . ?
F2 C77 F1 108.1(3) . . ?
F3 C77 F1 106.2(3) . . ?
F2 C77 C7 111.6(3) . . ?
F3 C77 C7 111.4(2) . . ?
F1 C77 C7 111.8(3) . . ?
F5 C78 F6 107.2(3) . . ?
F5 C78 F4 108.6(3) . . ?
F6 C78 F4 107.1(2) . . ?
F5 C78 C9 112.6(2) . . ?
F6 C78 C9 110.8(3) . . ?
F4 C78 C9 110.3(3) . . ?
F9 C79 F7 108.0(2) . . ?
F9 C79 F8 106.9(3) . . ?
F7 C79 F8 107.3(3) . . ?
F9 C79 C12 111.5(3) . . ?
F7 C79 C12 111.8(3) . . ?
F8 C79 C12 111.2(2) . . ?
F12 C80 F10 106.8(3) . . ?
F12 C80 F11 108.1(3) . . ?
F10 C80 F11 106.3(2) . . ?
F12 C80 C14 113.8(2) . . ?
F10 C80 C14 110.4(2) . . ?
F11 C80 C14 111.2(3) . . ?
F15 C81 F13 107.9(2) . . ?
F15 C81 F14 107.8(2) . . ?
F13 C81 F14 106.7(2) . . ?
F15 C81 C15 115.0(3) . . ?
F13 C81 C15 109.6(2) . . ?
F14 C81 C15 109.4(2) . . ?
F17 C82 F18 107.7(2) . . ?
F17 C82 F16 107.7(2) . . ?
F18 C82 F16 107.7(2) . . ?
F17 C82 C20 111.5(2) . . ?
F18 C82 C20 111.6(2) . . ?
F16 C82 C20 110.5(2) . . ?
F20 C83 F19 108.1(3) . . ?
F20 C83 F21 108.3(3) . . ?
F19 C83 F21 107.4(3) . . ?
F20 C83 C23 112.8(3) . . ?
F19 C83 C23 110.4(3) . . ?
F21 C83 C23 109.7(3) . . ?
F24 C84 F22 107.9(2) . . ?
F24 C84 F23 108.0(3) . . ?
F22 C84 F23 107.8(3) . . ?
F24 C84 C25 111.4(3) . . ?
F22 C84 C25 111.0(3) . . ?
F23 C84 C25 110.6(2) . . ?
F27 C85 F25 106.7(2) . . ?
F27 C85 F26 108.2(3) . . ?
F25 C85 F26 107.1(2) . . ?
F27 C85 C30 112.9(2) . . ?
F25 C85 C30 111.3(3) . . ?
F26 C85 C30 110.4(2) . . ?
F30 C86 F29 108.0(3) . . ?
F30 C86 F28 106.1(2) . . ?
F29 C86 F28 107.2(2) . . ?
F30 C86 C32 111.7(2) . . ?
F29 C86 C32 112.3(2) . . ?
F28 C86 C32 111.2(3) . . ?
F34 C87 F35 107.2(2) . . ?
F34 C87 F33 107.7(2) . . ?
F35 C87 F33 107.0(3) . . ?
F34 C87 C53 111.3(3) . . ?
F35 C87 C53 113.9(2) . . ?
F33 C87 C53 109.5(2) . . ?
F38 C88 F36 108.2(3) . . ?
F38 C88 F37 108.2(3) . . ?
F36 C88 F37 107.0(3) . . ?
F38 C88 C61 112.9(3) . . ?
F36 C88 C61 109.8(3) . . ?
F37 C88 C61 110.4(3) . . ?
F41 C89 F39 107.6(3) . . ?
F41 C89 F40 107.4(3) . . ?
F39 C89 F40 106.9(3) . . ?
F41 C89 C62 114.3(3) . . ?
F39 C89 C62 109.3(3) . . ?
F40 C89 C62 110.9(3) . . ?
F42 C90 F43 107.6(2) . . ?
F42 C90 F44 108.0(2) . . ?
F43 C90 F44 107.1(3) . . ?
F42 C90 C70 113.3(3) . . ?
F43 C90 C70 110.3(2) . . ?
F44 C90 C70 110.2(2) . . ?
F49 C91 F47 108.2(2) . . ?
F49 C91 F48 106.9(3) . . ?
F47 C91 F48 106.4(3) . . ?
F49 C91 C73 113.6(3) . . ?
F47 C91 C73 110.4(3) . . ?
F48 C91 C73 111.0(2) . . ?
F52 C92 F51 107.4(2) . . ?
F52 C92 F50 107.7(2) . . ?
F51 C92 F50 106.4(2) . . ?
F52 C92 C74 113.6(3) . . ?
F51 C92 C74 111.1(3) . . ?
F50 C92 C74 110.2(2) . . ?
C02 C01 C06 116.9(3) . . ?
C02 C01 C07 121.7(3) . . ?
C06 C01 C07 121.4(3) . . ?
C01 C02 C03 121.6(3) . . ?
C02 C03 C04 121.7(4) . . ?
C03 C04 C05 116.7(3) . . ?
C03 C04 C08 122.0(3) . . ?
C05 C04 C08 121.3(3) . . ?
C04 C05 C06 121.5(3) . . ?
C01 C06 C05 121.6(3) . . ?
C010 C09 C014 116.9(4) . . ?
C010 C09 C015 123.8(5) . . ?
C014 C09 C015 119.4(5) . . ?
C011 C010 C09 123.6(4) . . ?
C012 C011 C010 121.4(5) . . ?
C011 C012 C013 119.5(4) . . ?
C011 C012 C016 121.0(5) . . ?
C013 C012 C016 119.5(4) . . ?
C012 C013 C014 120.2(4) . . ?
C09 C014 C013 118.3(4) . . ?

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.086


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: p-xylene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7514-0a
_database_code_depnum_ccdc_archive 'CCDC 1812769'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'non-IPT trifluoromethyl[76]fullerene '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 F42'
_chemical_formula_weight         1878.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.473(2)
_cell_length_b                   9.9620(10)
_cell_length_c                   28.182(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.717(10)
_cell_angle_gamma                90
_cell_volume                     6010.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6600
_cell_measurement_theta_min      5
_cell_measurement_theta_max      30

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_F_000             3672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.384
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83046
_diffrn_reflns_av_unetI/netI     0.4147
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         37.117
_diffrn_reflns_theta_full        32.450
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             13011
_reflns_number_gt                2886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13011
_refine_ls_number_parameters     1189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3501
_refine_ls_R_factor_gt           0.1074
_refine_ls_wR_factor_ref         0.2730
_refine_ls_wR_factor_gt          0.2113
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_restrained_S_all      0.780
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5038(3) 0.4362(6) 0.2697(2) 0.0691(17) Uani 1 1 d . . . . .
F2 F 0.4406(3) 0.2844(6) 0.2305(3) 0.0738(19) Uani 1 1 d . . . . .
F3 F 0.4944(3) 0.2541(6) 0.3073(2) 0.0677(17) Uani 1 1 d . . . . .
F4 F 0.3019(3) -0.0134(6) 0.2365(2) 0.0751(19) Uani 1 1 d . . . . .
F5 F 0.3292(3) 0.1180(6) 0.1852(3) 0.0775(19) Uani 1 1 d . . . . .
F6 F 0.3942(3) 0.0696(6) 0.2576(2) 0.0723(18) Uani 1 1 d . . . . .
F7 F 0.1921(3) 0.5192(6) 0.1252(2) 0.0754(19) Uani 1 1 d . . . . .
F8 F 0.2834(3) 0.4282(6) 0.1338(2) 0.083(2) Uani 1 1 d . . . . .
F9 F 0.2018(3) 0.3058(6) 0.1191(2) 0.0727(18) Uani 1 1 d . . . . .
F10 F 0.3711(3) 0.7896(6) 0.2106(2) 0.0739(18) Uani 1 1 d . . . . .
F11 F 0.3940(3) 0.6004(6) 0.1845(2) 0.0781(19) Uani 1 1 d . . . . .
F12 F 0.2991(3) 0.6777(6) 0.1589(2) 0.0767(19) Uani 1 1 d . . . . .
F13 F 0.5587(2) 0.6545(6) 0.3517(2) 0.0700(18) Uani 1 1 d . . . . .
F14 F 0.5499(3) 0.4496(6) 0.3740(2) 0.0709(18) Uani 1 1 d . . . . .
F15 F 0.5599(3) 0.6133(6) 0.4270(3) 0.0654(17) Uani 1 1 d . . . . .
F16 F 0.1176(3) -0.0543(6) 0.2784(3) 0.0752(19) Uani 1 1 d . . . . .
F17 F 0.0502(3) 0.0330(5) 0.2138(2) 0.0708(18) Uani 1 1 d . . . . .
F18 F 0.1390(3) -0.0356(6) 0.2087(3) 0.0781(19) Uani 1 1 d . . . . .
F19 F 0.0904(3) 0.3771(6) 0.1360(2) 0.0751(18) Uani 1 1 d . . . . .
F20 F 0.0910(3) 0.1601(6) 0.1375(2) 0.0793(19) Uani 1 1 d . . . . .
F21 F 0.0295(3) 0.2711(6) 0.1680(2) 0.0778(19) Uani 1 1 d . . . . .
F22 F 0.4837(3) 0.8780(6) 0.3276(2) 0.0726(18) Uani 1 1 d . . . . .
F23 F 0.4386(3) 0.9709(5) 0.3762(2) 0.0672(17) Uani 1 1 d . . . . .
F24 F 0.5266(3) 0.8648(5) 0.4078(2) 0.0665(17) Uani 1 1 d . . . . .
F25 F 0.4505(2) 0.7909(6) 0.5763(2) 0.0704(18) Uani 1 1 d . . . . .
F26 F 0.4951(2) 0.7371(6) 0.5215(2) 0.0694(17) Uani 1 1 d . . . . .
F27 F 0.4620(3) 0.9381(6) 0.5239(2) 0.0679(17) Uani 1 1 d . . . . .
F28 F 0.0644(3) 0.0261(6) 0.4234(3) 0.083(2) Uani 1 1 d . . . . .
F29 F 0.0008(3) 0.1715(6) 0.4361(3) 0.086(2) Uani 1 1 d . . . . .
F30 F 0.0920(3) 0.1471(7) 0.4896(3) 0.084(2) Uani 1 1 d . . . . .
F31 F -0.0221(3) 0.2574(6) 0.2815(3) 0.0753(19) Uani 1 1 d . . . . .
F32 F -0.0452(3) 0.2957(6) 0.3495(3) 0.085(2) Uani 1 1 d . . . . .
F33 F -0.0152(3) 0.0978(6) 0.3337(3) 0.087(2) Uani 1 1 d . . . . .
F34 F 0.3519(3) 1.0559(6) 0.5065(2) 0.0659(17) Uani 1 1 d . . . . .
F35 F 0.2667(3) 0.9984(5) 0.5214(2) 0.0696(17) Uani 1 1 d . . . . .
F36 F 0.3565(3) 0.9511(6) 0.5743(3) 0.0730(18) Uani 1 1 d . . . . .
F37 F 0.1964(3) 0.6854(6) 0.6053(2) 0.0806(19) Uani 1 1 d . . . . .
F38 F 0.2807(3) 0.5764(6) 0.6116(2) 0.0757(18) Uani 1 1 d . . . . .
F39 F 0.1943(3) 0.4675(6) 0.6025(2) 0.0772(19) Uani 1 1 d . . . . .
F40 F 0.0959(3) 0.7550(6) 0.5272(3) 0.0785(19) Uani 1 1 d . . . . .
F41 F 0.0789(3) 0.5610(6) 0.5526(3) 0.082(2) Uani 1 1 d . . . . .
F42 F 0.0310(3) 0.6221(7) 0.4771(3) 0.0789(19) Uani 1 1 d . . . . .
C1 C 0.3067(5) 0.3552(11) 0.2291(4) 0.055(3) Uani 1 1 d . . . . .
C2 C 0.3512(5) 0.4448(10) 0.2471(4) 0.054(3) Uani 1 1 d . . . . .
C3 C 0.4096(5) 0.4147(9) 0.2909(4) 0.053(3) Uani 1 1 d . . . . .
C4 C 0.3881(5) 0.3308(9) 0.3300(5) 0.058(3) Uani 1 1 d . . . . .
C5 C 0.3405(5) 0.2388(9) 0.3110(4) 0.055(3) Uani 1 1 d . . . . .
C6 C 0.3110(5) 0.2241(9) 0.2561(4) 0.053(3) Uani 1 1 d . . . . .
C7 C 0.2401(5) 0.1995(10) 0.2452(4) 0.056(3) Uani 1 1 d . . . . .
C8 C 0.2046(5) 0.2774(10) 0.2126(4) 0.057(3) Uani 1 1 d . . . . .
C9 C 0.2390(5) 0.3954(10) 0.2001(4) 0.058(3) Uani 1 1 d . . . . .
C10 C 0.2236(5) 0.5236(10) 0.2287(4) 0.058(3) Uani 1 1 d . . . . .
C11 C 0.2701(5) 0.6166(9) 0.2473(4) 0.050(3) Uani 1 1 d . . . . .
C12 C 0.3369(5) 0.5929(10) 0.2432(4) 0.060(3) Uani 1 1 d . . . . .
C13 C 0.3832(5) 0.6407(10) 0.2895(4) 0.053(3) Uani 1 1 d . . . . .
C14 C 0.4278(4) 0.5535(10) 0.3115(4) 0.048(3) Uani 1 1 d . . . . .
C15 C 0.4624(5) 0.5932(9) 0.3645(4) 0.055(3) Uani 1 1 d . . . . .
C16 C 0.4360(4) 0.4968(9) 0.3952(4) 0.050(3) Uani 1 1 d . . . . .
C17 C 0.4040(4) 0.3815(10) 0.3812(4) 0.056(3) Uani 1 1 d . . . . .
C18 C 0.3681(4) 0.3244(10) 0.4110(4) 0.051(3) Uani 1 1 d . . . . .
C19 C 0.3248(5) 0.2271(9) 0.3920(4) 0.057(3) Uani 1 1 d . . . . .
C20 C 0.3106(5) 0.1815(9) 0.3441(5) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.2448(5) 0.1362(10) 0.3273(5) 0.058(3) Uani 1 1 d . . . . .
C22 C 0.2100(5) 0.1432(10) 0.2792(5) 0.062(3) Uani 1 1 d . . . . .
C23 C 0.1398(5) 0.1591(10) 0.2554(4) 0.060(3) Uani 1 1 d . . . . .
C24 C 0.1397(5) 0.2739(10) 0.2126(5) 0.067(3) Uani 1 1 d . . . . .
C25 C 0.1306(4) 0.4036(10) 0.2411(4) 0.060(3) Uani 1 1 d . . . . .
C26 C 0.1697(5) 0.5188(9) 0.2466(4) 0.056(3) Uani 1 1 d . . . . .
C27 C 0.1663(5) 0.6173(11) 0.2835(4) 0.062(3) Uani 1 1 d . . . . .
C28 C 0.2119(4) 0.7144(9) 0.2981(4) 0.053(3) Uani 1 1 d . . . . .
C29 C 0.2662(5) 0.7119(10) 0.2821(4) 0.055(3) Uani 1 1 d . . . . .
C30 C 0.3167(5) 0.7731(9) 0.3213(4) 0.053(3) Uani 1 1 d . . . . .
C31 C 0.3765(5) 0.7403(10) 0.3265(4) 0.059(3) Uani 1 1 d . . . . .
C32 C 0.4332(4) 0.7358(10) 0.3702(4) 0.050(3) Uani 1 1 d . . . . .
C33 C 0.4203(5) 0.7177(10) 0.4201(4) 0.057(3) Uani 1 1 d . . . . .
C34 C 0.4266(5) 0.5761(10) 0.4339(4) 0.056(3) Uani 1 1 d . . . . .
C35 C 0.3951(5) 0.5193(11) 0.4673(4) 0.059(3) Uani 1 1 d . . . . .
C36 C 0.3645(5) 0.3995(10) 0.4554(5) 0.064(3) Uani 1 1 d . . . . .
C37 C 0.3133(5) 0.3684(10) 0.4760(4) 0.058(3) Uani 1 1 d . . . . .
C38 C 0.2671(5) 0.2701(9) 0.4524(4) 0.053(3) Uani 1 1 d . . . . .
C39 C 0.2718(5) 0.1964(9) 0.4112(4) 0.050(3) Uani 1 1 d . . . . .
C40 C 0.2237(5) 0.1460(9) 0.3732(5) 0.060(3) Uani 1 1 d . . . . .
C41 C 0.1627(5) 0.1571(9) 0.3746(4) 0.054(3) Uani 1 1 d . . . . .
C42 C 0.1073(5) 0.1928(11) 0.3361(5) 0.068(3) Uani 1 1 d . . . . .
C43 C 0.1078(5) 0.2334(11) 0.2879(6) 0.078(4) Uani 1 1 d . . . . .
C44 C 0.0995(5) 0.3744(10) 0.2737(4) 0.060(3) Uani 1 1 d . . . . .
C45 C 0.0924(4) 0.4703(11) 0.3113(4) 0.058(3) Uani 1 1 d . . . . .
C46 C 0.1278(5) 0.5929(10) 0.3165(4) 0.059(3) Uani 1 1 d . . . . .
C47 C 0.1396(5) 0.6673(10) 0.3633(5) 0.058(3) Uani 1 1 d . . . . .
C48 C 0.1895(5) 0.7603(10) 0.3783(4) 0.057(3) Uani 1 1 d . . . . .
C49 C 0.2266(5) 0.7824(8) 0.3459(4) 0.057(3) Uani 1 1 d . . . . .
C50 C 0.2907(5) 0.8211(10) 0.3608(5) 0.064(3) Uani 1 1 d . . . . .
C51 C 0.3211(5) 0.8420(10) 0.4126(5) 0.061(3) Uani 1 1 d . . . . .
C52 C 0.3831(5) 0.7984(9) 0.4402(4) 0.058(3) Uani 1 1 d . . . . .
C53 C 0.3870(5) 0.7627(9) 0.4930(4) 0.051(3) Uani 1 1 d . . . . .
C54 C 0.3761(5) 0.6165(10) 0.4981(5) 0.065(3) Uani 1 1 d . . . . .
C55 C 0.3298(5) 0.5861(10) 0.5185(4) 0.061(3) Uani 1 1 d . . . . .
C56 C 0.2960(5) 0.4594(9) 0.5083(4) 0.050(3) Uani 1 1 d . . . . .
C57 C 0.2364(4) 0.4553(9) 0.5164(4) 0.047(3) Uani 1 1 d . . . . .
C58 C 0.1929(5) 0.3664(9) 0.4928(4) 0.055(3) Uani 1 1 d . . . . .
C59 C 0.2061(5) 0.2702(9) 0.4581(4) 0.051(3) Uani 1 1 d . . . . .
C60 C 0.1574(5) 0.2151(11) 0.4207(5) 0.065(3) Uani 1 1 d . . . . .
C61 C 0.0890(5) 0.2548(10) 0.4141(5) 0.062(3) Uani 1 1 d . . . . .
C62 C 0.0627(4) 0.2728(10) 0.3567(4) 0.056(3) Uani 1 1 d . . . . .
C63 C 0.0712(5) 0.4217(11) 0.3513(5) 0.067(3) Uani 1 1 d . . . . .
C64 C 0.0809(5) 0.4902(10) 0.3939(5) 0.060(3) Uani 1 1 d . . . . .
C65 C 0.1146(5) 0.6130(11) 0.4013(5) 0.066(3) Uani 1 1 d . . . . .
C66 C 0.1436(5) 0.6571(11) 0.4516(5) 0.063(3) Uani 1 1 d . . . . .
C67 C 0.1922(5) 0.7410(10) 0.4656(5) 0.061(3) Uani 1 1 d . . . . .
C68 C 0.2193(5) 0.8010(8) 0.4285(5) 0.055(3) Uani 1 1 d . . . . .
C69 C 0.2820(5) 0.8408(9) 0.4443(4) 0.053(3) Uani 1 1 d . . . . .
C70 C 0.3231(5) 0.8257(9) 0.4989(4) 0.062(3) Uani 1 1 d . . . . .
C71 C 0.2979(6) 0.7156(10) 0.5237(5) 0.069(3) Uani 1 1 d . . . . .
C72 C 0.2338(5) 0.7046(9) 0.5142(4) 0.059(3) Uani 1 1 d . . . . .
C73 C 0.2074(5) 0.5830(10) 0.5320(5) 0.065(3) Uani 1 1 d . . . . .
C74 C 0.1398(5) 0.5734(11) 0.4962(5) 0.069(3) Uani 1 1 d . . . . .
C75 C 0.1325(6) 0.4287(11) 0.4803(5) 0.068(3) Uani 1 1 d . . . . .
C76 C 0.0894(5) 0.3961(12) 0.4353(6) 0.078(4) Uani 1 1 d . . . . .
C77 C 0.4634(5) 0.3432(10) 0.2739(5) 0.065(3) Uani 1 1 d . . . . .
C78 C 0.3352(5) 0.0975(11) 0.2341(5) 0.063(3) Uani 1 1 d . . . . .
C79 C 0.2282(6) 0.4136(12) 0.1440(4) 0.063(3) Uani 1 1 d . . . . .
C80 C 0.3491(6) 0.6667(11) 0.1969(5) 0.062(3) Uani 1 1 d . . . . .
C81 C 0.5337(6) 0.5757(12) 0.3801(6) 0.074(4) Uani 1 1 d . . . . .
C82 C 0.1121(5) 0.0326(11) 0.2383(5) 0.065(3) Uani 1 1 d . . . . .
C83 C 0.0868(5) 0.2689(11) 0.1637(4) 0.058(3) Uani 1 1 d . . . . .
C84 C 0.4735(5) 0.8637(12) 0.3729(4) 0.061(3) Uani 1 1 d . . . . .
C85 C 0.4454(5) 0.8114(10) 0.5264(5) 0.060(3) Uani 1 1 d . . . . .
C86 C 0.0613(6) 0.1477(13) 0.4443(6) 0.078(4) Uani 1 1 d . . . . .
C87 C -0.0033(6) 0.2274(12) 0.3329(6) 0.080(4) Uani 1 1 d . . . . .
C88 C 0.3259(6) 0.9562(11) 0.5261(5) 0.070(3) Uani 1 1 d . . . . .
C89 C 0.2186(6) 0.5772(12) 0.5869(5) 0.069(3) Uani 1 1 d . . . . .
C90 C 0.0839(6) 0.6300(11) 0.5135(5) 0.065(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C77 1.327(11) . ?
F2 C77 1.313(13) . ?
F3 C77 1.327(12) . ?
F4 C78 1.348(12) . ?
F5 C78 1.360(13) . ?
F6 C78 1.319(11) . ?
F7 C79 1.336(11) . ?
F8 C79 1.364(13) . ?
F9 C79 1.321(11) . ?
F10 C80 1.333(11) . ?
F11 C80 1.338(11) . ?
F12 C80 1.299(12) . ?
F13 C81 1.360(13) . ?
F14 C81 1.333(11) . ?
F15 C81 1.326(14) . ?
F16 C82 1.397(13) . ?
F17 C82 1.351(11) . ?
F18 C82 1.354(12) . ?
F19 C83 1.348(12) . ?
F20 C83 1.332(11) . ?
F21 C83 1.330(12) . ?
F22 C84 1.369(12) . ?
F23 C84 1.347(12) . ?
F24 C84 1.294(11) . ?
F25 C85 1.391(12) . ?
F26 C85 1.381(11) . ?
F27 C85 1.324(10) . ?
F28 C86 1.359(14) . ?
F29 C86 1.330(12) . ?
F30 C86 1.252(14) . ?
F31 C87 1.410(14) . ?
F32 C87 1.355(14) . ?
F33 C87 1.320(12) . ?
F34 C88 1.354(13) . ?
F35 C88 1.360(12) . ?
F36 C88 1.324(13) . ?
F37 C89 1.357(12) . ?
F38 C89 1.355(12) . ?
F39 C89 1.354(12) . ?
F40 C90 1.307(12) . ?
F41 C90 1.333(12) . ?
F42 C90 1.315(12) . ?
C1 C2 1.320(12) . ?
C1 C6 1.500(13) . ?
C1 C9 1.546(13) . ?
C2 C12 1.507(13) . ?
C2 C3 1.535(13) . ?
C3 C14 1.506(13) . ?
C3 C4 1.573(14) . ?
C3 C77 1.596(14) . ?
C4 C5 1.385(13) . ?
C4 C17 1.465(14) . ?
C5 C20 1.423(15) . ?
C5 C6 1.494(13) . ?
C6 C7 1.548(13) . ?
C6 C78 1.574(14) . ?
C7 C8 1.279(13) . ?
C7 C22 1.444(15) . ?
C8 C24 1.458(14) . ?
C8 C9 1.506(14) . ?
C9 C79 1.536(15) . ?
C9 C10 1.603(14) . ?
C10 C11 1.375(12) . ?
C10 C26 1.448(14) . ?
C11 C29 1.388(14) . ?
C11 C12 1.557(14) . ?
C12 C13 1.478(14) . ?
C12 C80 1.594(15) . ?
C13 C14 1.328(12) . ?
C13 C31 1.480(14) . ?
C14 C15 1.513(14) . ?
C15 C16 1.527(13) . ?
C15 C81 1.538(15) . ?
C15 C32 1.593(13) . ?
C16 C17 1.349(12) . ?
C16 C34 1.414(14) . ?
C17 C18 1.446(14) . ?
C18 C19 1.362(12) . ?
C18 C36 1.484(15) . ?
C19 C20 1.368(14) . ?
C19 C39 1.483(14) . ?
C20 C21 1.481(13) . ?
C21 C22 1.344(14) . ?
C21 C40 1.512(15) . ?
C22 C23 1.523(14) . ?
C23 C82 1.422(13) . ?
C23 C43 1.519(16) . ?
C23 C24 1.661(15) . ?
C24 C83 1.521(15) . ?
C24 C25 1.568(15) . ?
C25 C44 1.344(15) . ?
C25 C26 1.425(13) . ?
C26 C27 1.447(14) . ?
C27 C28 1.379(13) . ?
C27 C46 1.472(15) . ?
C28 C29 1.424(14) . ?
C28 C49 1.453(15) . ?
C29 C30 1.455(13) . ?
C30 C31 1.349(13) . ?
C30 C50 1.483(15) . ?
C31 C32 1.477(13) . ?
C32 C33 1.531(14) . ?
C32 C84 1.551(13) . ?
C33 C52 1.396(14) . ?
C33 C34 1.459(13) . ?
C34 C35 1.452(14) . ?
C35 C36 1.368(13) . ?
C35 C54 1.450(14) . ?
C36 C37 1.469(14) . ?
C37 C56 1.420(14) . ?
C37 C38 1.436(13) . ?
C38 C39 1.404(14) . ?
C38 C59 1.428(13) . ?
C39 C40 1.365(13) . ?
C40 C41 1.386(13) . ?
C41 C42 1.426(14) . ?
C41 C60 1.459(15) . ?
C42 C43 1.421(17) . ?
C42 C62 1.527(14) . ?
C43 C44 1.457(14) . ?
C44 C45 1.471(15) . ?
C45 C63 1.434(15) . ?
C45 C46 1.440(13) . ?
C46 C47 1.465(15) . ?
C47 C48 1.417(13) . ?
C47 C65 1.456(15) . ?
C48 C49 1.427(15) . ?
C48 C68 1.429(14) . ?
C49 C50 1.424(13) . ?
C50 C51 1.426(15) . ?
C51 C69 1.430(14) . ?
C51 C52 1.442(13) . ?
C52 C53 1.507(14) . ?
C53 C85 1.445(14) . ?
C53 C54 1.491(13) . ?
C53 C70 1.620(14) . ?
C54 C55 1.366(15) . ?
C55 C56 1.456(13) . ?
C55 C71 1.505(13) . ?
C56 C57 1.426(13) . ?
C57 C58 1.336(12) . ?
C57 C73 1.553(13) . ?
C58 C75 1.436(14) . ?
C58 C59 1.462(14) . ?
C59 C60 1.381(14) . ?
C60 C61 1.544(14) . ?
C61 C76 1.528(15) . ?
C61 C62 1.556(15) . ?
C61 C86 1.603(16) . ?
C62 C87 1.498(15) . ?
C62 C63 1.509(14) . ?
C63 C64 1.340(15) . ?
C64 C65 1.421(14) . ?
C64 C76 1.463(16) . ?
C65 C66 1.437(15) . ?
C66 C67 1.335(14) . ?
C66 C74 1.533(15) . ?
C67 C72 1.452(14) . ?
C67 C68 1.485(15) . ?
C68 C69 1.400(13) . ?
C69 C70 1.543(14) . ?
C70 C71 1.502(14) . ?
C70 C88 1.502(15) . ?
C71 C72 1.386(14) . ?
C72 C73 1.501(14) . ?
C73 C89 1.489(16) . ?
C73 C74 1.550(15) . ?
C74 C75 1.503(14) . ?
C74 C90 1.583(15) . ?
C75 C76 1.382(16) . ?

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 C6 118.1(9) . . ?
C2 C1 C9 122.4(9) . . ?
C6 C1 C9 113.2(9) . . ?
C1 C2 C12 121.0(9) . . ?
C1 C2 C3 122.6(9) . . ?
C12 C2 C3 111.1(9) . . ?
C14 C3 C2 101.3(8) . . ?
C14 C3 C4 108.9(9) . . ?
C2 C3 C4 107.3(8) . . ?
C14 C3 C77 112.5(8) . . ?
C2 C3 C77 112.7(9) . . ?
C4 C3 C77 113.4(8) . . ?
C5 C4 C17 122.5(10) . . ?
C5 C4 C3 116.5(10) . . ?
C17 C4 C3 118.1(9) . . ?
C4 C5 C20 118.3(10) . . ?
C4 C5 C6 120.9(10) . . ?
C20 C5 C6 119.3(10) . . ?
C5 C6 C1 112.3(8) . . ?
C5 C6 C7 109.1(9) . . ?
C1 C6 C7 97.7(8) . . ?
C5 C6 C78 112.9(8) . . ?
C1 C6 C78 118.3(10) . . ?
C7 C6 C78 104.7(8) . . ?
C8 C7 C22 113.4(10) . . ?
C8 C7 C6 115.2(10) . . ?
C22 C7 C6 126.3(10) . . ?
C7 C8 C24 113.0(10) . . ?
C7 C8 C9 112.9(10) . . ?
C24 C8 C9 127.1(10) . . ?
C8 C9 C79 113.7(9) . . ?
C8 C9 C1 99.6(8) . . ?
C79 C9 C1 113.3(9) . . ?
C8 C9 C10 107.4(9) . . ?
C79 C9 C10 115.6(9) . . ?
C1 C9 C10 105.6(8) . . ?
C11 C10 C26 120.6(10) . . ?
C11 C10 C9 118.2(9) . . ?
C26 C10 C9 118.7(9) . . ?
C10 C11 C29 121.7(10) . . ?
C10 C11 C12 120.5(9) . . ?
C29 C11 C12 115.1(9) . . ?
C13 C12 C2 100.1(8) . . ?
C13 C12 C11 108.8(9) . . ?
C2 C12 C11 109.4(9) . . ?
C13 C12 C80 108.9(9) . . ?
C2 C12 C80 115.1(9) . . ?
C11 C12 C80 113.6(8) . . ?
C14 C13 C12 115.4(9) . . ?
C14 C13 C31 109.5(10) . . ?
C12 C13 C31 130.0(10) . . ?
C13 C14 C3 110.1(9) . . ?
C13 C14 C15 112.1(9) . . ?
C3 C14 C15 128.1(9) . . ?
C14 C15 C16 103.0(8) . . ?
C14 C15 C81 115.5(10) . . ?
C16 C15 C81 108.5(9) . . ?
C14 C15 C32 103.2(8) . . ?
C16 C15 C32 105.2(8) . . ?
C81 C15 C32 119.8(8) . . ?
C17 C16 C34 120.6(9) . . ?
C17 C16 C15 129.3(10) . . ?
C34 C16 C15 105.1(8) . . ?
C16 C17 C18 120.4(10) . . ?
C16 C17 C4 122.1(10) . . ?
C18 C17 C4 115.0(9) . . ?
C19 C18 C17 120.7(10) . . ?
C19 C18 C36 118.3(10) . . ?
C17 C18 C36 118.5(9) . . ?
C18 C19 C20 123.2(11) . . ?
C18 C19 C39 124.1(10) . . ?
C20 C19 C39 108.7(9) . . ?
C19 C20 C5 119.9(9) . . ?
C19 C20 C21 109.1(10) . . ?
C5 C20 C21 122.6(11) . . ?
C22 C21 C20 121.6(11) . . ?
C22 C21 C40 128.5(10) . . ?
C20 C21 C40 104.5(9) . . ?
C21 C22 C7 116.2(11) . . ?
C21 C22 C23 131.1(11) . . ?
C7 C22 C23 107.4(10) . . ?
C82 C23 C43 113.3(10) . . ?
C82 C23 C22 110.2(9) . . ?
C43 C23 C22 113.7(10) . . ?
C82 C23 C24 117.5(10) . . ?
C43 C23 C24 101.9(9) . . ?
C22 C23 C24 99.4(8) . . ?
C8 C24 C83 120.5(11) . . ?
C8 C24 C25 105.5(9) . . ?
C83 C24 C25 107.6(9) . . ?
C8 C24 C23 103.6(9) . . ?
C83 C24 C23 117.5(9) . . ?
C25 C24 C23 99.5(9) . . ?
C44 C25 C26 122.1(11) . . ?
C44 C25 C24 110.4(9) . . ?
C26 C25 C24 123.2(10) . . ?
C25 C26 C27 117.3(11) . . ?
C25 C26 C10 122.8(9) . . ?
C27 C26 C10 117.4(9) . . ?
C28 C27 C26 119.5(10) . . ?
C28 C27 C46 117.0(10) . . ?
C26 C27 C46 120.8(10) . . ?
C27 C28 C29 121.6(10) . . ?
C27 C28 C49 122.9(11) . . ?
C29 C28 C49 109.1(9) . . ?
C11 C29 C28 118.7(9) . . ?
C11 C29 C30 128.5(10) . . ?
C28 C29 C30 107.3(10) . . ?
C31 C30 C29 120.1(10) . . ?
C31 C30 C50 127.2(11) . . ?
C29 C30 C50 108.1(10) . . ?
C30 C31 C32 132.5(11) . . ?
C30 C31 C13 113.4(10) . . ?
C32 C31 C13 108.7(9) . . ?
C31 C32 C33 114.3(8) . . ?
C31 C32 C84 111.0(9) . . ?
C33 C32 C84 108.8(8) . . ?
C31 C32 C15 102.7(8) . . ?
C33 C32 C15 100.7(8) . . ?
C84 C32 C15 119.0(8) . . ?
C52 C33 C34 118.0(10) . . ?
C52 C33 C32 127.4(10) . . ?
C34 C33 C32 109.2(9) . . ?
C16 C34 C35 119.9(9) . . ?
C16 C34 C33 111.1(10) . . ?
C35 C34 C33 121.5(10) . . ?
C36 C35 C54 120.6(10) . . ?
C36 C35 C34 119.4(10) . . ?
C54 C35 C34 114.8(10) . . ?
C35 C36 C37 119.0(10) . . ?
C35 C36 C18 119.5(10) . . ?
C37 C36 C18 118.6(10) . . ?
C56 C37 C38 115.6(9) . . ?
C56 C37 C36 121.2(10) . . ?
C38 C37 C36 120.2(10) . . ?
C39 C38 C59 114.3(10) . . ?
C39 C38 C37 120.9(10) . . ?
C59 C38 C37 122.1(9) . . ?
C40 C39 C38 126.8(10) . . ?
C40 C39 C19 108.8(10) . . ?
C38 C39 C19 117.7(10) . . ?
C39 C40 C41 120.2(11) . . ?
C39 C40 C21 108.4(9) . . ?
C41 C40 C21 126.8(11) . . ?
C40 C41 C42 129.9(11) . . ?
C40 C41 C60 113.9(10) . . ?
C42 C41 C60 106.8(9) . . ?
C43 C42 C41 122.6(10) . . ?
C43 C42 C62 114.3(10) . . ?
C41 C42 C62 111.4(10) . . ?
C42 C43 C44 120.0(12) . . ?
C42 C43 C23 125.5(10) . . ?
C44 C43 C23 110.4(12) . . ?
C25 C44 C43 110.3(11) . . ?
C25 C44 C45 123.0(10) . . ?
C43 C44 C45 117.4(11) . . ?
C63 C45 C46 120.7(11) . . ?
C63 C45 C44 118.8(10) . . ?
C46 C45 C44 116.5(10) . . ?
C45 C46 C47 117.7(10) . . ?
C45 C46 C27 119.2(10) . . ?
C47 C46 C27 120.3(9) . . ?
C48 C47 C65 118.2(11) . . ?
C48 C47 C46 120.6(10) . . ?
C65 C47 C46 118.0(10) . . ?
C47 C48 C49 118.3(10) . . ?
C47 C48 C68 124.7(10) . . ?
C49 C48 C68 113.7(10) . . ?
C50 C49 C48 126.1(11) . . ?
C50 C49 C28 108.8(11) . . ?
C48 C49 C28 120.6(9) . . ?
C49 C50 C51 117.8(11) . . ?
C49 C50 C30 106.6(10) . . ?
C51 C50 C30 129.7(10) . . ?
C50 C51 C69 116.4(10) . . ?
C50 C51 C52 126.3(10) . . ?
C69 C51 C52 109.7(10) . . ?
C33 C52 C51 123.7(11) . . ?
C33 C52 C53 113.7(9) . . ?
C51 C52 C53 111.0(9) . . ?
C85 C53 C54 114.1(9) . . ?
C85 C53 C52 109.4(8) . . ?
C54 C53 C52 111.4(9) . . ?
C85 C53 C70 117.4(8) . . ?
C54 C53 C70 101.0(8) . . ?
C52 C53 C70 102.9(8) . . ?
C55 C54 C35 120.3(10) . . ?
C55 C54 C53 115.2(10) . . ?
C35 C54 C53 120.4(10) . . ?
C54 C55 C56 121.9(10) . . ?
C54 C55 C71 107.3(10) . . ?
C56 C55 C71 121.7(9) . . ?
C37 C56 C57 122.6(9) . . ?
C37 C56 C55 116.8(9) . . ?
C57 C56 C55 116.9(9) . . ?
C58 C57 C56 121.3(9) . . ?
C58 C57 C73 112.3(8) . . ?
C56 C57 C73 121.1(8) . . ?
C57 C58 C75 109.2(9) . . ?
C57 C58 C59 120.1(9) . . ?
C75 C58 C59 119.3(10) . . ?
C60 C59 C38 118.5(10) . . ?
C60 C59 C58 119.8(10) . . ?
C38 C59 C58 118.2(9) . . ?
C59 C60 C41 125.3(10) . . ?
C59 C60 C61 121.2(11) . . ?
C41 C60 C61 110.1(10) . . ?
C76 C61 C60 107.6(9) . . ?
C76 C61 C62 104.7(9) . . ?
C60 C61 C62 101.7(9) . . ?
C76 C61 C86 111.3(11) . . ?
C60 C61 C86 107.5(8) . . ?
C62 C61 C86 122.9(10) . . ?
C87 C62 C63 112.9(9) . . ?
C87 C62 C42 110.3(10) . . ?
C63 C62 C42 110.9(9) . . ?
C87 C62 C61 116.2(10) . . ?
C63 C62 C61 101.5(9) . . ?
C42 C62 C61 104.4(9) . . ?
C64 C63 C45 122.0(11) . . ?
C64 C63 C62 113.6(11) . . ?
C45 C63 C62 119.5(11) . . ?
C63 C64 C65 120.3(12) . . ?
C63 C64 C76 109.6(10) . . ?
C65 C64 C76 120.0(11) . . ?
C64 C65 C66 118.0(12) . . ?
C64 C65 C47 121.3(11) . . ?
C66 C65 C47 116.8(10) . . ?
C67 C66 C65 124.5(11) . . ?
C67 C66 C74 110.0(11) . . ?
C65 C66 C74 121.4(11) . . ?
C66 C67 C72 110.9(10) . . ?
C66 C67 C68 121.2(11) . . ?
C72 C67 C68 118.6(10) . . ?
C69 C68 C48 121.1(11) . . ?
C69 C68 C67 118.7(10) . . ?
C48 C68 C67 114.4(9) . . ?
C68 C69 C51 123.7(10) . . ?
C68 C69 C70 121.8(10) . . ?
C51 C69 C70 109.2(10) . . ?
C71 C70 C88 110.9(11) . . ?
C71 C70 C69 109.8(9) . . ?
C88 C70 C69 110.1(9) . . ?
C71 C70 C53 103.7(8) . . ?
C88 C70 C53 119.2(9) . . ?
C69 C70 C53 102.4(9) . . ?
C72 C71 C70 119.0(10) . . ?
C72 C71 C55 114.3(9) . . ?
C70 C71 C55 108.8(10) . . ?
C71 C72 C67 119.7(10) . . ?
C71 C72 C73 119.5(10) . . ?
C67 C72 C73 108.1(9) . . ?
C89 C73 C72 114.8(9) . . ?
C89 C73 C74 119.7(10) . . ?
C72 C73 C74 104.0(10) . . ?
C89 C73 C57 108.1(9) . . ?
C72 C73 C57 108.9(9) . . ?
C74 C73 C57 100.1(8) . . ?
C75 C74 C66 107.8(10) . . ?
C75 C74 C73 104.5(9) . . ?
C66 C74 C73 102.3(9) . . ?
C75 C74 C90 114.1(9) . . ?
C66 C74 C90 107.8(9) . . ?
C73 C74 C90 119.4(10) . . ?
C76 C75 C58 118.0(11) . . ?
C76 C75 C74 118.8(11) . . ?
C58 C75 C74 109.4(9) . . ?
C75 C76 C64 117.8(11) . . ?
C75 C76 C61 119.6(11) . . ?
C64 C76 C61 107.2(11) . . ?
F2 C77 F3 109.6(8) . . ?
F2 C77 F1 108.1(11) . . ?
F3 C77 F1 107.7(9) . . ?
F2 C77 C3 111.3(9) . . ?
F3 C77 C3 111.6(11) . . ?
F1 C77 C3 108.4(8) . . ?
F6 C78 F4 106.9(9) . . ?
F6 C78 F5 108.4(9) . . ?
F4 C78 F5 106.7(9) . . ?
F6 C78 C6 112.8(9) . . ?
F4 C78 C6 111.9(9) . . ?
F5 C78 C6 109.9(9) . . ?
F9 C79 F7 108.0(9) . . ?
F9 C79 F8 105.4(10) . . ?
F7 C79 F8 108.3(9) . . ?
F9 C79 C9 110.8(9) . . ?
F7 C79 C9 112.8(10) . . ?
F8 C79 C9 111.2(9) . . ?
F12 C80 F10 108.2(9) . . ?
F12 C80 F11 111.1(10) . . ?
F10 C80 F11 106.7(9) . . ?
F12 C80 C12 113.0(9) . . ?
F10 C80 C12 109.1(10) . . ?
F11 C80 C12 108.5(9) . . ?
F15 C81 F14 109.8(11) . . ?
F15 C81 F13 106.7(10) . . ?
F14 C81 F13 106.9(9) . . ?
F15 C81 C15 111.2(10) . . ?
F14 C81 C15 111.8(10) . . ?
F13 C81 C15 110.3(10) . . ?
F17 C82 F18 105.6(9) . . ?
F17 C82 F16 103.9(10) . . ?
F18 C82 F16 103.9(8) . . ?
F17 C82 C23 116.6(9) . . ?
F18 C82 C23 114.8(11) . . ?
F16 C82 C23 110.8(10) . . ?
F21 C83 F20 107.3(9) . . ?
F21 C83 F19 105.7(9) . . ?
F20 C83 F19 107.5(10) . . ?
F21 C83 C24 115.4(10) . . ?
F20 C83 C24 111.2(9) . . ?
F19 C83 C24 109.3(9) . . ?
F24 C84 F23 111.2(9) . . ?
F24 C84 F22 109.3(8) . . ?
F23 C84 F22 104.4(9) . . ?
F24 C84 C32 115.7(10) . . ?
F23 C84 C32 108.1(8) . . ?
F22 C84 C32 107.5(8) . . ?
F27 C85 F26 104.9(8) . . ?
F27 C85 F25 104.7(9) . . ?
F26 C85 F25 101.5(8) . . ?
F27 C85 C53 120.0(10) . . ?
F26 C85 C53 111.0(9) . . ?
F25 C85 C53 112.9(8) . . ?
F30 C86 F29 113.3(13) . . ?
F30 C86 F28 110.6(11) . . ?
F29 C86 F28 105.5(10) . . ?
F30 C86 C61 111.2(10) . . ?
F29 C86 C61 109.3(10) . . ?
F28 C86 C61 106.5(11) . . ?
F33 C87 F32 108.6(11) . . ?
F33 C87 F31 103.1(10) . . ?
F32 C87 F31 103.0(10) . . ?
F33 C87 C62 117.7(11) . . ?
F32 C87 C62 113.0(10) . . ?
F31 C87 C62 110.1(11) . . ?
F36 C88 F34 107.0(10) . . ?
F36 C88 F35 107.5(11) . . ?
F34 C88 F35 105.3(8) . . ?
F36 C88 C70 114.8(10) . . ?
F34 C88 C70 112.5(11) . . ?
F35 C88 C70 109.3(10) . . ?
F39 C89 F38 106.4(10) . . ?
F39 C89 F37 106.5(10) . . ?
F38 C89 F37 104.4(9) . . ?
F39 C89 C73 114.3(10) . . ?
F38 C89 C73 110.9(10) . . ?
F37 C89 C73 113.7(10) . . ?
F40 C90 F42 110.1(10) . . ?
F40 C90 F41 107.9(10) . . ?
F42 C90 F41 109.2(9) . . ?
F40 C90 C74 108.6(9) . . ?
F42 C90 C74 110.7(10) . . ?
F41 C90 C74 110.2(9) . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.115


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_76cf3fp9a
_database_code_depnum_ccdc_archive 'CCDC 1812771'
_audit_update_record             
;
2018-04-11 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'trifluoromethyl/fluoro [76]fullerene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99.80 H11.20 F44'
_chemical_formula_weight         2045.89

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5860(10)
_cell_length_b                   15.2810(10)
_cell_length_c                   21.008(2)
_cell_angle_alpha                103.460(6)
_cell_angle_beta                 99.610(8)
_cell_angle_gamma                107.790(10)
_cell_volume                     3615.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      30

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             2022
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.341
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54426
_diffrn_reflns_av_unetI/netI     0.2170
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.849
_diffrn_reflns_theta_max         36.627
_diffrn_reflns_theta_full        32.450
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measured_fraction_theta_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             14188
_reflns_number_gt                4736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two added F atoms are disordered over two positions on the cage.
Solvated toluene moleculesa are partially occupied and disordered over three
positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14181
_refine_ls_number_parameters     1382
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.3077
_refine_ls_R_factor_gt           0.1340
_refine_ls_wR_factor_ref         0.2955
_refine_ls_wR_factor_gt          0.2693
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_restrained_S_all      1.391
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.2126(5) 0.4401(5) 0.4696(3) 0.0695(18) Uani 1 1 d . . . . .
F2 F 0.1850(6) 0.5456(5) 0.5459(3) 0.074(2) Uani 1 1 d . . . . .
F3 F 0.0516(6) 0.4044(5) 0.4963(3) 0.0692(19) Uani 1 1 d . . . . .
F4 F 0.0251(6) 0.5250(5) 0.6101(4) 0.078(2) Uani 1 1 d . . . . .
F5 F 0.1610(6) 0.6575(5) 0.6788(4) 0.083(2) Uani 1 1 d . . . . .
F6 F 0.0209(5) 0.5783(5) 0.7128(3) 0.0740(19) Uani 1 1 d . . . . .
F7 F 0.4220(5) 0.7580(4) 0.7998(3) 0.0697(19) Uani 1 1 d . . . . .
F8 F 0.4594(5) 0.7083(4) 0.7054(4) 0.0733(19) Uani 1 1 d . . . . .
F9 F 0.5686(5) 0.7137(4) 0.7979(3) 0.0714(19) Uani 1 1 d . . . . .
F10 F 0.5943(6) 0.6205(5) 0.6729(4) 0.080(2) Uani 1 1 d . . . . .
F11 F 0.5912(5) 0.4957(5) 0.5969(4) 0.083(2) Uani 1 1 d . . . . .
F12 F 0.4838(6) 0.5729(5) 0.5725(4) 0.089(2) Uani 1 1 d . . . . .
F13 F 0.0858(5) 0.2419(5) 0.4291(3) 0.0647(18) Uani 1 1 d . . . . .
F14 F 0.2474(6) 0.2541(5) 0.4028(3) 0.074(2) Uani 1 1 d . . . . .
F15 F 0.1390(5) 0.1170(5) 0.4083(3) 0.0636(17) Uani 1 1 d . . . . .
F16 F 0.0356(5) 0.5230(5) 0.9234(3) 0.073(2) Uani 1 1 d . . . . .
F17 F 0.1159(6) 0.6490(5) 0.8959(3) 0.0731(19) Uani 1 1 d . . . . .
F18 F 0.1930(6) 0.6320(5) 0.9902(3) 0.0693(19) Uani 1 1 d . . . . .
F19 F 0.3488(6) 0.7510(4) 0.9290(4) 0.0744(19) Uani 1 1 d . . . . .
F20 F 0.5004(5) 0.7192(4) 0.9180(3) 0.0690(18) Uani 1 1 d . . . . .
F21 F 0.4159(5) 0.6777(5) 0.9927(3) 0.0668(18) Uani 1 1 d . . . . .
F22 F 0.4614(5) 0.2634(5) 0.4655(3) 0.0674(19) Uani 1 1 d . . . . .
F23 F 0.3507(5) 0.1145(5) 0.4300(3) 0.073(2) Uani 1 1 d . . . . .
F24 F 0.4974(5) 0.1618(5) 0.5155(3) 0.0680(18) Uani 1 1 d . . . . .
F25 F 0.3010(5) -0.1190(5) 0.5027(3) 0.076(2) Uani 1 1 d . . . . .
F26 F 0.1449(5) -0.1865(5) 0.5292(3) 0.0664(18) Uani 1 1 d . . . . .
F27 F 0.1536(5) -0.0787(5) 0.4777(3) 0.0670(18) Uani 1 1 d . . . . .
F28 F -0.0364(5) 0.2537(5) 0.9912(3) 0.077(2) Uani 1 1 d . . . . .
F29 F 0.0708(6) 0.2052(6) 1.0551(4) 0.090(2) Uani 1 1 d . . . . .
F30 F -0.0475(5) 0.1040(5) 0.9591(3) 0.074(2) Uani 1 1 d . . . . .
F31 F 0.1563(5) 0.4047(5) 1.0709(3) 0.075(2) Uani 1 1 d . . . . .
F32 F 0.2845(6) 0.3424(5) 1.0878(3) 0.0710(19) Uani 1 1 d . . . . .
F33 F 0.3235(6) 0.4727(5) 1.0574(3) 0.0700(19) Uani 1 1 d . . . . .
F34 F 0.4699(6) -0.0724(5) 0.6164(4) 0.080(2) Uani 1 1 d . . . . .
F35 F 0.3265(6) -0.1977(5) 0.6119(4) 0.085(2) Uani 1 1 d . . . . .
F36 F 0.4449(6) -0.1055(5) 0.7074(4) 0.0750(19) Uani 1 1 d . . . . .
F37 F 0.0062(6) -0.1674(5) 0.8344(3) 0.077(2) Uani 1 1 d . . . . .
F38 F 0.1424(6) -0.2178(5) 0.8170(4) 0.081(2) Uani 1 1 d . . . . .
F39 F 0.0253(6) -0.2096(4) 0.7326(3) 0.0682(18) Uani 1 1 d . . . . .
F40 F 0.2014(6) -0.0942(5) 0.9492(4) 0.079(2) Uani 1 1 d . . . . .
F41 F 0.3498(6) -0.0736(5) 0.9097(4) 0.079(2) Uani 1 1 d . . . . .
F42 F 0.3414(6) 0.0425(5) 0.9888(3) 0.0716(19) Uani 1 1 d . . . . .
F01 F 0.0710(10) -0.0026(7) 0.9309(5) 0.069(4) Uani 0.599(11) 1 d . . P . .
F02 F 0.2216(9) 0.1480(9) 1.0164(6) 0.083(4) Uani 0.599(11) 1 d . . P . .
F03 F 0.1704(19) -0.1781(14) 0.6623(13) 0.120(9) Uani 0.401(11) 1 d . U P . .
F04 F 0.2990(19) -0.1272(14) 0.7790(10) 0.114(8) Uani 0.401(11) 1 d . . P . .
C1 C 0.2866(8) 0.5373(7) 0.6881(5) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.3126(9) 0.4903(8) 0.6357(6) 0.056(3) Uani 1 1 d . . . . .
C3 C 0.2168(9) 0.4118(7) 0.5777(6) 0.049(3) Uani 1 1 d . . . . .
C4 C 0.1304(8) 0.3543(8) 0.6090(6) 0.047(3) Uani 1 1 d . . . . .
C5 C 0.1026(8) 0.4056(7) 0.6660(6) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.1644(9) 0.5118(8) 0.6967(7) 0.066(4) Uani 1 1 d . . . . .
C7 C 0.1877(9) 0.5357(8) 0.7730(5) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.3026(10) 0.5919(8) 0.8071(6) 0.057(3) Uani 1 1 d . . . . .
C9 C 0.3785(9) 0.5894(7) 0.7583(5) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.4443(9) 0.5185(8) 0.7699(6) 0.057(3) Uani 1 1 d . . . . .
C11 C 0.4671(8) 0.4661(7) 0.7137(6) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.4275(8) 0.4732(7) 0.6421(5) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.3896(8) 0.3769(8) 0.5913(6) 0.052(3) Uani 1 1 d . . . . .
C14 C 0.2845(9) 0.3498(8) 0.5508(6) 0.054(3) Uani 1 1 d . . . . .
C15 C 0.2346(9) 0.2459(7) 0.5151(6) 0.050(3) Uani 1 1 d . . . . .
C16 C 0.1516(8) 0.1972(8) 0.5497(5) 0.047(3) Uani 1 1 d . . . . .
C17 C 0.0995(8) 0.2506(8) 0.5944(5) 0.045(3) Uani 1 1 d . . . . .
C18 C 0.0484(8) 0.1984(7) 0.6383(5) 0.043(3) Uani 1 1 d . . . . .
C19 C 0.0167(7) 0.2553(8) 0.6920(5) 0.046(3) Uani 1 1 d . . . . .
C20 C 0.0487(8) 0.3548(8) 0.7055(5) 0.047(3) Uani 1 1 d . . . . .
C21 C 0.0555(8) 0.3910(10) 0.7798(5) 0.051(3) Uani 1 1 d . . . . .
C22 C 0.1336(9) 0.4846(9) 0.8129(6) 0.058(3) Uani 1 1 d . . . . .
C23 C 0.2002(9) 0.5282(8) 0.8857(6) 0.053(3) Uani 1 1 d . . . . .
C24 C 0.3255(9) 0.5882(8) 0.8766(6) 0.054(3) Uani 1 1 d . . . . .
C25 C 0.3870(9) 0.5179(8) 0.8800(5) 0.049(3) Uani 1 1 d . . . . .
C26 C 0.4442(8) 0.4869(7) 0.8290(5) 0.041(3) Uani 1 1 d . . . . .
C27 C 0.4707(8) 0.4003(7) 0.8294(5) 0.046(3) Uani 1 1 d . . . . .
C28 C 0.5013(8) 0.3570(7) 0.7740(6) 0.045(3) Uani 1 1 d . . . . .
C29 C 0.4987(8) 0.3859(7) 0.7163(6) 0.046(3) Uani 1 1 d . . . . .
C30 C 0.4774(8) 0.2975(8) 0.6578(6) 0.050(3) Uani 1 1 d . . . . .
C31 C 0.4226(9) 0.2978(8) 0.5965(6) 0.051(3) Uani 1 1 d . . . . .
C32 C 0.3409(8) 0.2088(8) 0.5357(6) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.2847(9) 0.1214(8) 0.5554(6) 0.055(3) Uani 1 1 d . . . . .
C34 C 0.1659(9) 0.1158(8) 0.5585(5) 0.047(3) Uani 1 1 d . . . . .
C35 C 0.1142(9) 0.0644(7) 0.6007(5) 0.045(3) Uani 1 1 d . . . . .
C36 C 0.0546(7) 0.1107(8) 0.6445(5) 0.045(3) Uani 1 1 d . . . . .
C37 C 0.0384(8) 0.0800(8) 0.7012(5) 0.047(3) Uani 1 1 d . . . . .
C38 C 0.0127(8) 0.1377(8) 0.7571(5) 0.048(3) Uani 1 1 d . . . . .
C39 C 0.0042(7) 0.2275(8) 0.7513(6) 0.043(3) Uani 1 1 d . . . . .
C40 C 0.0283(8) 0.3100(9) 0.8065(6) 0.045(3) Uani 1 1 d . . . . .
C41 C 0.0629(8) 0.3004(8) 0.8706(5) 0.046(3) Uani 1 1 d . . . . .
C42 C 0.1545(10) 0.3773(9) 0.9274(6) 0.056(3) Uani 1 1 d . . . . .
C43 C 0.2277(10) 0.4572(8) 0.9198(5) 0.055(3) Uani 1 1 d . . . . .
C44 C 0.3481(8) 0.4602(7) 0.9167(5) 0.042(3) Uani 1 1 d . . . . .
C45 C 0.3704(8) 0.3763(7) 0.9203(5) 0.043(3) Uani 1 1 d . . . . .
C46 C 0.4342(8) 0.3448(8) 0.8731(5) 0.043(3) Uani 1 1 d . . . . .
C47 C 0.4225(9) 0.2425(7) 0.8575(6) 0.048(3) Uani 1 1 d . . . . .
C48 C 0.4526(8) 0.2004(7) 0.7973(5) 0.042(3) Uani 1 1 d . . . . .
C49 C 0.4879(8) 0.2571(8) 0.7570(6) 0.054(3) Uani 1 1 d . . . . .
C50 C 0.4702(8) 0.2171(8) 0.6834(6) 0.046(3) Uani 1 1 d . . . . .
C51 C 0.4184(7) 0.1194(8) 0.6566(6) 0.049(3) Uani 1 1 d . . . . .
C52 C 0.3320(9) 0.0729(7) 0.5919(6) 0.047(3) Uani 1 1 d . . . . .
C53 C 0.2528(9) -0.0244(8) 0.5935(6) 0.049(3) Uani 1 1 d . . . . .
C54 C 0.1517(8) -0.0052(8) 0.6179(5) 0.043(3) Uani 1 1 d . . . . .
C55 C 0.1338(8) -0.0350(8) 0.6721(5) 0.048(3) Uani 1 1 d . . . . .
C56 C 0.0754(8) 0.0029(7) 0.7154(6) 0.050(3) Uani 1 1 d . . . . .
C57 C 0.0912(8) -0.0061(8) 0.7825(6) 0.050(3) Uani 1 1 d . . . . .
C58 C 0.0733(9) 0.0537(8) 0.8326(6) 0.053(3) Uani 1 1 d . . . . .
C59 C 0.0375(8) 0.1329(8) 0.8252(6) 0.044(3) Uani 1 1 d . . . . .
C60 C 0.0559(8) 0.2102(9) 0.8805(6) 0.046(3) Uani 1 1 d . . . . .
C61 C 0.1161(9) 0.2191(8) 0.9499(6) 0.056(3) Uani 1 1 d . . . . .
C62 C 0.2047(8) 0.3307(7) 0.9748(5) 0.047(3) Uani 1 1 d . . . . .
C63 C 0.3076(9) 0.3130(9) 0.9483(5) 0.051(3) Uani 1 1 d . . . . .
C64 C 0.2991(9) 0.2188(7) 0.9356(6) 0.051(3) Uani 1 1 d . . . . .
C65 C 0.3614(9) 0.1828(8) 0.8917(5) 0.051(3) Uani 1 1 d . . . . .
C66 C 0.3223(8) 0.0787(7) 0.8597(6) 0.046(3) Uani 1 1 d . . . . .
C67 C 0.3411(8) 0.0384(7) 0.8008(6) 0.046(3) Uani 1 1 d . . . . .
C68 C 0.4065(8) 0.0957(9) 0.7661(6) 0.050(3) Uani 1 1 d . . . . .
C69 C 0.3953(7) 0.0594(7) 0.6977(5) 0.038(3) Uani 1 1 d . . . . .
C70 C 0.3147(9) -0.0424(8) 0.6581(5) 0.051(3) Uani 1 1 d . . . . .
C71 C 0.2200(9) -0.0818(8) 0.6927(6) 0.048(3) Uani 1 1 d . . . . .
C72 C 0.2569(9) -0.0587(8) 0.7675(6) 0.058(3) Uani 1 1 d . . . . .
C73 C 0.1613(9) -0.0641(7) 0.8053(5) 0.047(3) Uani 1 1 d . . . . .
C74 C 0.2296(9) 0.0104(8) 0.8808(6) 0.053(3) Uani 1 1 d . . . . .
C75 C 0.1405(9) 0.0579(7) 0.8990(5) 0.050(3) Uani 1 1 d . . . . .
C76 C 0.1953(9) 0.1589(8) 0.9498(6) 0.054(3) Uani 1 1 d . . . . .
C77 C 0.1649(12) 0.4531(11) 0.5230(7) 0.073(4) Uani 1 1 d . . . . .
C78 C 0.0954(12) 0.5691(10) 0.6747(7) 0.065(4) Uani 1 1 d . . . . .
C79 C 0.4556(12) 0.6891(9) 0.7629(7) 0.065(4) Uani 1 1 d . . . . .
C80 C 0.5248(12) 0.5447(10) 0.6205(7) 0.067(4) Uani 1 1 d . . . . .
C81 C 0.1795(9) 0.2136(11) 0.4366(7) 0.064(3) Uani 1 1 d . . . . .
C82 C 0.1392(12) 0.5868(9) 0.9254(7) 0.069(4) Uani 1 1 d . . . . .
C83 C 0.3981(12) 0.6862(9) 0.9323(7) 0.067(4) Uani 1 1 d . . . . .
C84 C 0.4146(9) 0.1884(9) 0.4856(6) 0.050(3) Uani 1 1 d . . . . .
C85 C 0.2126(10) -0.1030(10) 0.5273(7) 0.063(3) Uani 1 1 d . . . . .
C86 C 0.0271(11) 0.1967(11) 0.9909(8) 0.077(4) Uani 1 1 d . . . . .
C87 C 0.2426(11) 0.3852(9) 1.0476(7) 0.059(3) Uani 1 1 d . . . . .
C88 C 0.3918(11) -0.1046(9) 0.6479(6) 0.057(3) Uani 1 1 d . . . . .
C89 C 0.0888(13) -0.1618(8) 0.7993(7) 0.071(4) Uani 1 1 d . . . . .
C90 C 0.2730(12) -0.0317(9) 0.9306(6) 0.063(3) Uani 1 1 d . . . . .
C01 C 0.7595(18) 0.3026(18) 0.7107(10) 0.089(9) Uani 0.6 1 d G U P A 1
C02 C 0.7274(14) 0.2033(16) 0.6971(9) 0.112(10) Uani 0.6 1 d G U P A 1
H02 H 0.7120 0.1634 0.6521 0.134 Uiso 0.6 1 calc R U P A 1
C03 C 0.7177(13) 0.1623(12) 0.7494(14) 0.107(9) Uani 0.6 1 d G U P A 1
H03 H 0.6957 0.0945 0.7402 0.129 Uiso 0.6 1 calc R U P A 1
C04 C 0.7401(14) 0.2207(19) 0.8153(11) 0.131(11) Uani 0.6 1 d G U P A 1
H04 H 0.7335 0.1927 0.8511 0.158 Uiso 0.6 1 calc R U P A 1
C05 C 0.7723(13) 0.3200(18) 0.8289(8) 0.118(10) Uani 0.6 1 d G U P A 1
H05 H 0.7876 0.3599 0.8739 0.142 Uiso 0.6 1 calc R U P A 1
C06 C 0.7820(17) 0.3609(12) 0.7766(12) 0.089(9) Uani 0.6 1 d G U P A 1
H06 H 0.8040 0.4288 0.7859 0.106 Uiso 0.6 1 calc R U P A 1
C07 C 0.765(4) 0.346(4) 0.645(3) 0.28(4) Uani 0.6 1 d . U P A 1
H07A H 0.7965 0.3094 0.6128 0.421 Uiso 0.6 1 calc R U P A 1
H07B H 0.8145 0.4139 0.6604 0.421 Uiso 0.6 1 calc R U P A 1
H07C H 0.6870 0.3387 0.6217 0.421 Uiso 0.6 1 calc R U P A 1
C01A C 0.702(2) 0.0582(14) 0.8470(10) 0.081(10) Uani 0.4 1 d G U P B 2
C02A C 0.698(2) 0.0791(16) 0.7860(12) 0.105(13) Uani 0.4 1 d G U P B 2
H02A H 0.6774 0.1319 0.7799 0.126 Uiso 0.4 1 calc R U P B 2
C03A C 0.726(2) 0.023(2) 0.7338(9) 0.127(15) Uani 0.4 1 d G U P B 2
H03A H 0.7238 0.0373 0.6920 0.152 Uiso 0.4 1 calc R U P B 2
C04A C 0.7568(18) -0.0542(16) 0.7426(10) 0.090(11) Uani 0.4 1 d G U P B 2
H04A H 0.7757 -0.0926 0.7069 0.108 Uiso 0.4 1 calc R U P B 2
C05A C 0.7600(18) -0.0752(13) 0.8037(12) 0.093(11) Uani 0.4 1 d G U P B 2
H05A H 0.7811 -0.1279 0.8097 0.112 Uiso 0.4 1 calc R U P B 2
C06A C 0.732(2) -0.0190(16) 0.8559(9) 0.083(10) Uani 0.4 1 d G U P B 2
H06A H 0.7347 -0.0333 0.8976 0.099 Uiso 0.4 1 calc R U P B 2
C07A C 0.664(4) 0.122(3) 0.897(2) 0.140(16) Uani 0.4 1 d . U P B 2
H07D H 0.6149 0.1487 0.8735 0.211 Uiso 0.4 1 calc R U P B 2
H07E H 0.7326 0.1742 0.9289 0.211 Uiso 0.4 1 calc R U P B 2
H07F H 0.6214 0.0837 0.9226 0.211 Uiso 0.4 1 calc R U P B 2
C01B C 0.796(2) 0.4733(17) 0.7308(19) 0.090(12) Uani 0.4 1 d G U P C 3
C02B C 0.780(3) 0.433(2) 0.6618(18) 0.16(2) Uani 0.4 1 d G U P C 3
H02B H 0.7838 0.4722 0.6326 0.187 Uiso 0.4 1 calc R U P C 3
C03B C 0.759(3) 0.335(3) 0.6355(14) 0.13(3) Uani 0.4 1 d G U P C 3
H03B H 0.7484 0.3077 0.5883 0.156 Uiso 0.4 1 calc R U P C 3
C04B C 0.754(3) 0.2778(17) 0.678(2) 0.084(14) Uani 0.4 1 d G U P C 3
H04B H 0.7400 0.2110 0.6603 0.101 Uiso 0.4 1 calc R U P C 3
C05B C 0.770(3) 0.318(2) 0.7472(18) 0.100(17) Uani 0.4 1 d G U P C 3
H05B H 0.7670 0.2788 0.7764 0.120 Uiso 0.4 1 calc R U P C 3
C06B C 0.791(2) 0.416(3) 0.7735(13) 0.116(16) Uani 0.4 1 d G U P C 3
H06B H 0.8023 0.4434 0.8206 0.139 Uiso 0.4 1 calc R U P C 3
C07B C 0.806(4) 0.554(4) 0.765(3) 0.19(2) Uani 0.4 1 d . U P C 3
H07G H 0.8272 0.5998 0.7391 0.284 Uiso 0.4 1 calc R U P C 3
H07H H 0.8665 0.5747 0.8070 0.284 Uiso 0.4 1 calc R U P C 3
H07I H 0.7327 0.5520 0.7753 0.284 Uiso 0.4 1 calc R U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C77 1.362(13) . ?
F2 C77 1.310(14) . ?
F3 C77 1.339(14) . ?
F4 C78 1.374(14) . ?
F5 C78 1.325(13) . ?
F6 C78 1.349(12) . ?
F7 C79 1.375(12) . ?
F8 C79 1.312(12) . ?
F9 C79 1.379(14) . ?
F10 C80 1.336(15) . ?
F11 C80 1.361(13) . ?
F12 C80 1.278(13) . ?
F13 C81 1.373(12) . ?
F14 C81 1.305(11) . ?
F15 C81 1.349(14) . ?
F16 C82 1.356(13) . ?
F17 C82 1.325(13) . ?
F18 C82 1.325(13) . ?
F19 C83 1.328(12) . ?
F20 C83 1.343(13) . ?
F21 C83 1.296(13) . ?
F22 C84 1.318(12) . ?
F23 C84 1.342(11) . ?
F24 C84 1.343(11) . ?
F25 C85 1.366(11) . ?
F26 C85 1.314(12) . ?
F27 C85 1.366(13) . ?
F28 C86 1.351(14) . ?
F29 C86 1.330(15) . ?
F30 C86 1.368(15) . ?
F31 C87 1.348(11) . ?
F32 C87 1.318(12) . ?
F33 C87 1.356(12) . ?
F34 C88 1.312(13) . ?
F35 C88 1.359(12) . ?
F36 C88 1.319(13) . ?
F37 C89 1.364(13) . ?
F38 C89 1.320(13) . ?
F39 C89 1.389(14) . ?
F40 C90 1.281(11) . ?
F41 C90 1.388(13) . ?
F42 C90 1.388(13) . ?
F01 C75 1.435(14) . ?
F02 C76 1.443(14) . ?
F03 C71 1.35(2) . ?
F04 C72 1.36(2) . ?
C1 C2 1.316(13) . ?
C1 C6 1.519(14) . ?
C1 C9 1.572(14) . ?
C2 C3 1.524(15) . ?
C2 C12 1.536(13) . ?
C3 C4 1.519(14) . ?
C3 C14 1.532(14) . ?
C3 C77 1.576(15) . ?
C4 C5 1.429(14) . ?
C4 C17 1.455(13) . ?
C5 C20 1.385(14) . ?
C5 C6 1.493(15) . ?
C6 C78 1.501(14) . ?
C6 C7 1.514(15) . ?
C7 C22 1.395(14) . ?
C7 C8 1.398(14) . ?
C8 C24 1.458(15) . ?
C8 C9 1.515(14) . ?
C9 C79 1.506(15) . ?
C9 C10 1.587(14) . ?
C10 C11 1.390(14) . ?
C10 C26 1.434(14) . ?
C11 C29 1.409(13) . ?
C11 C12 1.543(14) . ?
C12 C13 1.484(14) . ?
C12 C80 1.581(15) . ?
C13 C14 1.331(13) . ?
C13 C31 1.414(14) . ?
C14 C15 1.469(14) . ?
C15 C16 1.485(13) . ?
C15 C81 1.573(16) . ?
C15 C32 1.638(14) . ?
C16 C34 1.359(14) . ?
C16 C17 1.467(13) . ?
C17 C18 1.459(13) . ?
C18 C36 1.401(13) . ?
C18 C19 1.447(13) . ?
C19 C20 1.393(14) . ?
C19 C39 1.424(13) . ?
C20 C21 1.507(14) . ?
C21 C22 1.394(15) . ?
C21 C40 1.447(15) . ?
C22 C23 1.498(15) . ?
C23 C43 1.521(14) . ?
C23 C82 1.540(15) . ?
C23 C24 1.632(15) . ?
C24 C25 1.511(14) . ?
C24 C83 1.561(16) . ?
C25 C44 1.338(13) . ?
C25 C26 1.456(13) . ?
C26 C27 1.463(13) . ?
C27 C28 1.374(13) . ?
C27 C46 1.428(13) . ?
C28 C29 1.381(14) . ?
C28 C49 1.435(14) . ?
C29 C30 1.517(14) . ?
C30 C31 1.358(14) . ?
C30 C50 1.435(14) . ?
C31 C32 1.561(15) . ?
C32 C33 1.495(14) . ?
C32 C84 1.553(14) . ?
C33 C52 1.368(14) . ?
C33 C34 1.485(13) . ?
C34 C35 1.425(13) . ?
C35 C54 1.383(13) . ?
C35 C36 1.470(13) . ?
C36 C37 1.401(13) . ?
C37 C38 1.441(14) . ?
C37 C56 1.466(14) . ?
C38 C59 1.436(14) . ?
C38 C39 1.439(14) . ?
C39 C40 1.414(14) . ?
C40 C41 1.399(14) . ?
C41 C60 1.420(14) . ?
C41 C42 1.482(15) . ?
C42 C43 1.349(14) . ?
C42 C62 1.514(14) . ?
C43 C44 1.515(14) . ?
C44 C45 1.409(13) . ?
C45 C63 1.362(13) . ?
C45 C46 1.463(13) . ?
C46 C47 1.475(13) . ?
C47 C65 1.414(14) . ?
C47 C48 1.446(14) . ?
C48 C49 1.376(13) . ?
C48 C68 1.464(14) . ?
C49 C50 1.476(14) . ?
C50 C51 1.365(14) . ?
C51 C69 1.401(13) . ?
C51 C52 1.455(15) . ?
C52 C53 1.527(14) . ?
C53 C85 1.499(16) . ?
C53 C54 1.531(12) . ?
C53 C70 1.573(14) . ?
C54 C55 1.350(13) . ?
C55 C56 1.392(13) . ?
C55 C71 1.528(14) . ?
C56 C57 1.436(14) . ?
C57 C58 1.323(14) . ?
C57 C73 1.525(14) . ?
C58 C59 1.445(14) . ?
C58 C75 1.483(14) . ?
C59 C60 1.381(14) . ?
C60 C61 1.481(15) . ?
C61 C86 1.529(15) . ?
C61 C76 1.549(13) . ?
C61 C62 1.628(15) . ?
C62 C87 1.478(15) . ?
C62 C63 1.563(13) . ?
C63 C64 1.368(13) . ?
C64 C65 1.429(13) . ?
C64 C76 1.468(14) . ?
C65 C66 1.461(14) . ?
C66 C67 1.341(13) . ?
C66 C74 1.514(14) . ?
C67 C68 1.426(14) . ?
C67 C72 1.458(14) . ?
C68 C69 1.380(13) . ?
C69 C70 1.514(14) . ?
C70 C71 1.539(14) . ?
C70 C88 1.558(14) . ?
C71 C72 1.485(15) . ?
C72 C73 1.540(13) . ?
C73 C89 1.457(15) . ?
C73 C74 1.629(15) . ?
C74 C90 1.465(15) . ?
C74 C75 1.562(14) . ?
C75 C76 1.528(14) . ?
C01 C02 1.3900 . ?
C01 C06 1.3900 . ?
C01 C07 1.67(6) . ?
C02 C03 1.3900 . ?
C03 C04 1.3900 . ?
C04 C05 1.3900 . ?
C05 C06 1.3900 . ?
C01A C02A 1.3900 . ?
C01A C06A 1.3900 . ?
C01A C07A 1.50(4) . ?
C02A C03A 1.3900 . ?
C03A C04A 1.3900 . ?
C04A C05A 1.3900 . ?
C05A C06A 1.3900 . ?
C01B C07B 1.23(5) . ?
C01B C02B 1.3900 . ?
C01B C06B 1.3900 . ?
C02B C03B 1.3900 . ?
C03B C04B 1.3900 . ?
C04B C05B 1.3900 . ?
C05B C06B 1.3900 . ?

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 C6 122.8(10) . . ?
C2 C1 C9 120.8(9) . . ?
C6 C1 C9 111.3(9) . . ?
C1 C2 C3 119.8(9) . . ?
C1 C2 C12 122.0(10) . . ?
C3 C2 C12 111.9(9) . . ?
C4 C3 C2 107.3(9) . . ?
C4 C3 C14 108.0(8) . . ?
C2 C3 C14 99.8(8) . . ?
C4 C3 C77 115.5(9) . . ?
C2 C3 C77 112.4(9) . . ?
C14 C3 C77 112.6(9) . . ?
C5 C4 C17 118.5(9) . . ?
C5 C4 C3 118.3(9) . . ?
C17 C4 C3 121.3(9) . . ?
C20 C5 C4 118.8(9) . . ?
C20 C5 C6 117.8(10) . . ?
C4 C5 C6 120.1(10) . . ?
C5 C6 C78 112.8(10) . . ?
C5 C6 C7 108.6(9) . . ?
C78 C6 C7 107.7(10) . . ?
C5 C6 C1 108.6(9) . . ?
C78 C6 C1 117.4(10) . . ?
C7 C6 C1 100.9(9) . . ?
C22 C7 C8 110.7(10) . . ?
C22 C7 C6 130.3(10) . . ?
C8 C7 C6 113.6(9) . . ?
C7 C8 C24 109.9(9) . . ?
C7 C8 C9 110.0(10) . . ?
C24 C8 C9 128.8(10) . . ?
C79 C9 C8 111.9(9) . . ?
C79 C9 C1 112.4(9) . . ?
C8 C9 C1 101.9(9) . . ?
C79 C9 C10 114.8(9) . . ?
C8 C9 C10 108.4(8) . . ?
C1 C9 C10 106.6(8) . . ?
C11 C10 C26 120.1(10) . . ?
C11 C10 C9 117.4(9) . . ?
C26 C10 C9 119.3(10) . . ?
C10 C11 C29 120.2(10) . . ?
C10 C11 C12 122.0(9) . . ?
C29 C11 C12 115.6(10) . . ?
C13 C12 C2 100.4(8) . . ?
C13 C12 C11 109.8(9) . . ?
C2 C12 C11 108.7(9) . . ?
C13 C12 C80 107.3(9) . . ?
C2 C12 C80 115.9(9) . . ?
C11 C12 C80 113.7(9) . . ?
C14 C13 C31 112.6(10) . . ?
C14 C13 C12 113.7(10) . . ?
C31 C13 C12 128.2(10) . . ?
C13 C14 C15 113.0(10) . . ?
C13 C14 C3 112.3(11) . . ?
C15 C14 C3 125.2(9) . . ?
C14 C15 C16 109.4(9) . . ?
C14 C15 C81 117.5(9) . . ?
C16 C15 C81 110.8(9) . . ?
C14 C15 C32 103.2(9) . . ?
C16 C15 C32 100.8(8) . . ?
C81 C15 C32 113.6(8) . . ?
C34 C16 C17 120.9(9) . . ?
C34 C16 C15 112.4(9) . . ?
C17 C16 C15 121.6(10) . . ?
C4 C17 C18 122.3(9) . . ?
C4 C17 C16 121.5(9) . . ?
C18 C17 C16 113.1(9) . . ?
C36 C18 C19 116.9(9) . . ?
C36 C18 C17 126.2(10) . . ?
C19 C18 C17 114.8(9) . . ?
C20 C19 C39 111.3(10) . . ?
C20 C19 C18 121.3(10) . . ?
C39 C19 C18 120.9(10) . . ?
C5 C20 C19 123.8(10) . . ?
C5 C20 C21 127.9(11) . . ?
C19 C20 C21 104.1(10) . . ?
C22 C21 C40 127.7(10) . . ?
C22 C21 C20 114.9(10) . . ?
C40 C21 C20 109.0(10) . . ?
C21 C22 C7 116.9(11) . . ?
C21 C22 C23 128.8(10) . . ?
C7 C22 C23 110.6(10) . . ?
C22 C23 C43 114.8(9) . . ?
C22 C23 C82 109.9(10) . . ?
C43 C23 C82 112.2(9) . . ?
C22 C23 C24 99.7(8) . . ?
C43 C23 C24 102.5(8) . . ?
C82 C23 C24 117.2(10) . . ?
C8 C24 C25 107.7(9) . . ?
C8 C24 C83 116.0(10) . . ?
C25 C24 C83 109.0(9) . . ?
C8 C24 C23 105.1(9) . . ?
C25 C24 C23 100.8(8) . . ?
C83 C24 C23 116.9(9) . . ?
C44 C25 C26 119.3(9) . . ?
C44 C25 C24 112.9(9) . . ?
C26 C25 C24 123.3(10) . . ?
C10 C26 C25 122.8(10) . . ?
C10 C26 C27 118.8(10) . . ?
C25 C26 C27 115.8(9) . . ?
C28 C27 C46 117.9(9) . . ?
C28 C27 C26 117.4(10) . . ?
C46 C27 C26 122.1(9) . . ?
C27 C28 C29 123.7(10) . . ?
C27 C28 C49 121.3(10) . . ?
C29 C28 C49 109.5(10) . . ?
C28 C29 C11 119.4(11) . . ?
C28 C29 C30 106.8(9) . . ?
C11 C29 C30 127.3(10) . . ?
C31 C30 C50 128.7(11) . . ?
C31 C30 C29 115.1(10) . . ?
C50 C30 C29 109.1(9) . . ?
C30 C31 C13 119.6(11) . . ?
C30 C31 C32 127.5(10) . . ?
C13 C31 C32 107.2(10) . . ?
C33 C32 C84 111.5(9) . . ?
C33 C32 C31 114.1(9) . . ?
C84 C32 C31 106.6(8) . . ?
C33 C32 C15 103.2(8) . . ?
C84 C32 C15 121.0(9) . . ?
C31 C32 C15 100.2(8) . . ?
C52 C33 C34 116.0(9) . . ?
C52 C33 C32 130.5(10) . . ?
C34 C33 C32 108.6(9) . . ?
C16 C34 C35 124.7(9) . . ?
C16 C34 C33 108.8(9) . . ?
C35 C34 C33 117.6(10) . . ?
C54 C35 C34 120.7(10) . . ?
C54 C35 C36 118.8(9) . . ?
C34 C35 C36 116.7(9) . . ?
C18 C36 C37 123.0(10) . . ?
C18 C36 C35 117.2(9) . . ?
C37 C36 C35 117.2(9) . . ?
C36 C37 C38 121.3(10) . . ?
C36 C37 C56 121.8(10) . . ?
C38 C37 C56 115.1(10) . . ?
C59 C38 C39 114.8(10) . . ?
C59 C38 C37 124.3(10) . . ?
C39 C38 C37 116.6(10) . . ?
C40 C39 C19 109.7(9) . . ?
C40 C39 C38 124.9(10) . . ?
C19 C39 C38 121.1(11) . . ?
C41 C40 C39 115.3(10) . . ?
C41 C40 C21 133.0(11) . . ?
C39 C40 C21 105.8(9) . . ?
C40 C41 C60 122.5(11) . . ?
C40 C41 C42 124.0(10) . . ?
C60 C41 C42 108.0(10) . . ?
C43 C42 C41 123.3(10) . . ?
C43 C42 C62 117.1(11) . . ?
C41 C42 C62 108.5(10) . . ?
C42 C43 C44 117.8(10) . . ?
C42 C43 C23 128.9(11) . . ?
C44 C43 C23 108.3(9) . . ?
C25 C44 C45 127.7(10) . . ?
C25 C44 C43 108.3(9) . . ?
C45 C44 C43 115.4(9) . . ?
C63 C45 C44 121.8(9) . . ?
C63 C45 C46 120.0(9) . . ?
C44 C45 C46 115.0(9) . . ?
C27 C46 C45 119.3(9) . . ?
C27 C46 C47 121.5(9) . . ?
C45 C46 C47 115.9(9) . . ?
C65 C47 C48 120.2(9) . . ?
C65 C47 C46 120.7(10) . . ?
C48 C47 C46 117.8(9) . . ?
C49 C48 C47 118.4(10) . . ?
C49 C48 C68 117.6(10) . . ?
C47 C48 C68 120.0(9) . . ?
C48 C49 C28 122.8(11) . . ?
C48 C49 C50 122.7(10) . . ?
C28 C49 C50 110.1(9) . . ?
C51 C50 C30 134.8(11) . . ?
C51 C50 C49 116.5(10) . . ?
C30 C50 C49 104.4(9) . . ?
C50 C51 C69 121.7(11) . . ?
C50 C51 C52 123.0(10) . . ?
C69 C51 C52 108.0(9) . . ?
C33 C52 C51 123.9(10) . . ?
C33 C52 C53 117.8(10) . . ?
C51 C52 C53 108.4(9) . . ?
C85 C53 C52 114.5(9) . . ?
C85 C53 C54 111.9(9) . . ?
C52 C53 C54 105.5(8) . . ?
C85 C53 C70 118.4(9) . . ?
C52 C53 C70 105.4(9) . . ?
C54 C53 C70 99.4(8) . . ?
C55 C54 C35 123.4(10) . . ?
C55 C54 C53 113.3(9) . . ?
C35 C54 C53 119.6(9) . . ?
C54 C55 C56 121.8(10) . . ?
C54 C55 C71 110.4(8) . . ?
C56 C55 C71 124.0(10) . . ?
C55 C56 C57 119.1(10) . . ?
C55 C56 C37 117.0(10) . . ?
C57 C56 C37 119.7(10) . . ?
C58 C57 C56 121.7(11) . . ?
C58 C57 C73 114.5(10) . . ?
C56 C57 C73 121.5(9) . . ?
C57 C58 C59 123.8(11) . . ?
C57 C58 C75 110.7(10) . . ?
C59 C58 C75 120.6(11) . . ?
C60 C59 C38 122.1(10) . . ?
C60 C59 C58 121.1(10) . . ?
C38 C59 C58 114.7(10) . . ?
C59 C60 C41 119.0(10) . . ?
C59 C60 C61 122.8(10) . . ?
C41 C60 C61 113.2(10) . . ?
C60 C61 C86 109.0(10) . . ?
C60 C61 C76 112.2(9) . . ?
C86 C61 C76 114.3(10) . . ?
C60 C61 C62 101.1(9) . . ?
C86 C61 C62 114.9(10) . . ?
C76 C61 C62 104.6(8) . . ?
C87 C62 C42 116.4(9) . . ?
C87 C62 C63 111.1(9) . . ?
C42 C62 C63 104.8(8) . . ?
C87 C62 C61 119.5(9) . . ?
C42 C62 C61 104.7(9) . . ?
C63 C62 C61 98.0(8) . . ?
C45 C63 C64 124.5(9) . . ?
C45 C63 C62 119.9(9) . . ?
C64 C63 C62 112.0(9) . . ?
C63 C64 C65 119.2(9) . . ?
C63 C64 C76 112.4(9) . . ?
C65 C64 C76 124.7(10) . . ?
C47 C65 C64 119.3(10) . . ?
C47 C65 C66 116.9(9) . . ?
C64 C65 C66 118.3(10) . . ?
C67 C66 C65 123.6(9) . . ?
C67 C66 C74 113.9(9) . . ?
C65 C66 C74 120.4(9) . . ?
C66 C67 C68 121.4(10) . . ?
C66 C67 C72 111.5(10) . . ?
C68 C67 C72 123.5(11) . . ?
C69 C68 C67 120.6(10) . . ?
C69 C68 C48 118.7(10) . . ?
C67 C68 C48 117.4(9) . . ?
C68 C69 C51 122.0(10) . . ?
C68 C69 C70 121.0(9) . . ?
C51 C69 C70 112.7(9) . . ?
C69 C70 C71 112.4(8) . . ?
C69 C70 C88 106.7(9) . . ?
C71 C70 C88 113.0(9) . . ?
C69 C70 C53 100.5(8) . . ?
C71 C70 C53 106.3(9) . . ?
C88 C70 C53 117.5(9) . . ?
F03 C71 C72 111.4(14) . . ?
F03 C71 C55 108.4(13) . . ?
C72 C71 C55 111.3(9) . . ?
F03 C71 C70 107.4(12) . . ?
C72 C71 C70 116.2(10) . . ?
C55 C71 C70 101.6(8) . . ?
F04 C72 C67 112.0(13) . . ?
F04 C72 C71 105.9(13) . . ?
C67 C72 C71 113.3(10) . . ?
F04 C72 C73 105.4(13) . . ?
C67 C72 C73 103.6(9) . . ?
C71 C72 C73 116.5(9) . . ?
C89 C73 C57 112.3(10) . . ?
C89 C73 C72 114.1(9) . . ?
C57 C73 C72 108.9(8) . . ?
C89 C73 C74 118.4(9) . . ?
C57 C73 C74 97.7(8) . . ?
C72 C73 C74 103.8(9) . . ?
C90 C74 C66 114.7(10) . . ?
C90 C74 C75 115.3(9) . . ?
C66 C74 C75 109.7(9) . . ?
C90 C74 C73 115.9(9) . . ?
C66 C74 C73 96.9(8) . . ?
C75 C74 C73 102.3(8) . . ?
F01 C75 C58 111.9(9) . . ?
F01 C75 C76 107.0(9) . . ?
C58 C75 C76 114.2(9) . . ?
F01 C75 C74 105.4(9) . . ?
C58 C75 C74 104.2(9) . . ?
C76 C75 C74 114.0(9) . . ?
F02 C76 C64 111.0(10) . . ?
F02 C76 C75 107.4(10) . . ?
C64 C76 C75 112.8(9) . . ?
F02 C76 C61 107.9(9) . . ?
C64 C76 C61 103.6(9) . . ?
C75 C76 C61 113.9(9) . . ?
F2 C77 F3 110.1(10) . . ?
F2 C77 F1 107.0(10) . . ?
F3 C77 F1 104.6(11) . . ?
F2 C77 C3 113.3(11) . . ?
F3 C77 C3 111.7(10) . . ?
F1 C77 C3 109.7(10) . . ?
F5 C78 F6 106.8(10) . . ?
F5 C78 F4 108.6(9) . . ?
F6 C78 F4 103.5(10) . . ?
F5 C78 C6 112.6(11) . . ?
F6 C78 C6 111.8(10) . . ?
F4 C78 C6 112.9(11) . . ?
F8 C79 F7 105.1(9) . . ?
F8 C79 F9 106.3(9) . . ?
F7 C79 F9 102.9(10) . . ?
F8 C79 C9 116.7(12) . . ?
F7 C79 C9 110.8(9) . . ?
F9 C79 C9 113.8(9) . . ?
F12 C80 F10 110.3(11) . . ?
F12 C80 F11 107.1(10) . . ?
F10 C80 F11 107.1(11) . . ?
F12 C80 C12 112.6(11) . . ?
F10 C80 C12 112.1(10) . . ?
F11 C80 C12 107.4(10) . . ?
F14 C81 F15 109.3(10) . . ?
F14 C81 F13 107.7(10) . . ?
F15 C81 F13 106.7(9) . . ?
F14 C81 C15 114.2(10) . . ?
F15 C81 C15 112.9(10) . . ?
F13 C81 C15 105.7(9) . . ?
F17 C82 F18 109.4(10) . . ?
F17 C82 F16 106.0(11) . . ?
F18 C82 F16 106.8(10) . . ?
F17 C82 C23 112.1(10) . . ?
F18 C82 C23 115.3(11) . . ?
F16 C82 C23 106.6(10) . . ?
F21 C83 F19 110.7(10) . . ?
F21 C83 F20 108.9(11) . . ?
F19 C83 F20 106.6(10) . . ?
F21 C83 C24 112.8(10) . . ?
F19 C83 C24 110.6(11) . . ?
F20 C83 C24 107.0(9) . . ?
F22 C84 F23 107.5(9) . . ?
F22 C84 F24 110.0(8) . . ?
F23 C84 F24 106.4(9) . . ?
F22 C84 C32 112.5(9) . . ?
F23 C84 C32 111.3(9) . . ?
F24 C84 C32 108.9(9) . . ?
F26 C85 F27 107.2(10) . . ?
F26 C85 F25 106.8(10) . . ?
F27 C85 F25 103.8(9) . . ?
F26 C85 C53 114.0(10) . . ?
F27 C85 C53 111.0(9) . . ?
F25 C85 C53 113.3(10) . . ?
F29 C86 F28 107.0(11) . . ?
F29 C86 F30 108.9(11) . . ?
F28 C86 F30 106.8(11) . . ?
F29 C86 C61 115.0(11) . . ?
F28 C86 C61 111.5(11) . . ?
F30 C86 C61 107.3(11) . . ?
F32 C87 F31 106.1(9) . . ?
F32 C87 F33 108.6(11) . . ?
F31 C87 F33 104.9(9) . . ?
F32 C87 C62 115.1(9) . . ?
F31 C87 C62 112.1(11) . . ?
F33 C87 C62 109.4(9) . . ?
F34 C88 F36 108.5(10) . . ?
F34 C88 F35 108.1(9) . . ?
F36 C88 F35 106.9(11) . . ?
F34 C88 C70 112.6(10) . . ?
F36 C88 C70 109.7(9) . . ?
F35 C88 C70 110.9(10) . . ?
F38 C89 F37 105.3(9) . . ?
F38 C89 F39 105.9(9) . . ?
F37 C89 F39 103.4(11) . . ?
F38 C89 C73 116.5(12) . . ?
F37 C89 C73 114.7(10) . . ?
F39 C89 C73 109.9(10) . . ?
F40 C90 F42 107.1(9) . . ?
F40 C90 F41 106.2(9) . . ?
F42 C90 F41 103.0(10) . . ?
F40 C90 C74 119.5(12) . . ?
F42 C90 C74 108.5(9) . . ?
F41 C90 C74 111.3(9) . . ?
C02 C01 C06 120.0 . . ?
C02 C01 C07 117(3) . . ?
C06 C01 C07 123(3) . . ?
C01 C02 C03 120.0 . . ?
C04 C03 C02 120.0 . . ?
C03 C04 C05 120.0 . . ?
C06 C05 C04 120.0 . . ?
C05 C06 C01 120.0 . . ?
C02A C01A C06A 120.0 . . ?
C02A C01A C07A 114(2) . . ?
C06A C01A C07A 126(2) . . ?
C01A C02A C03A 120.0 . . ?
C02A C03A C04A 120.0 . . ?
C05A C04A C03A 120.0 . . ?
C06A C05A C04A 120.0 . . ?
C05A C06A C01A 120.0 . . ?
C07B C01B C02B 132(4) . . ?
C07B C01B C06B 108(4) . . ?
C02B C01B C06B 120.0 . . ?
C03B C02B C01B 120.0 . . ?
C02B C03B C04B 120.0 . . ?
C05B C04B C03B 120.0 . . ?
C04B C05B C06B 120.0 . . ?
C05B C06B C01B 120.0 . . ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.118


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
