#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:12:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179527 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/24/4342459.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342459
loop_
_publ_author_name
'Tamm, Nadezhda B.'
'Yang, Shangfeng'
'Wei, Tao'
'Troyanov, Sergey I.'
_publ_section_title
;
 Five Isolated Pentagon Rule Isomers of Higher Fullerene C94 Captured as
 Chlorides and CF3 Derivatives: C94(34)Cl14, C94(61)Cl20, C94(133)Cl22,
 C94(42)(CF3)16, and C94(43)(CF3)18.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2494
_journal_page_last               2496
_journal_paper_doi               10.1021/ic503118t
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C121.26 H11.58 F54'
_chemical_formula_weight         2494.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.513(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4830(10)
_cell_length_b                   27.830(2)
_cell_length_c                   21.4660(10)
_cell_measurement_reflns_used    42000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     8649.1(10)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            99233
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        31.775
_diffrn_reflns_theta_max         36.070
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       plate
_exptl_crystal_F_000             4900.5
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1644
_refine_ls_number_reflns         17123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+8.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11124
_reflns_number_total             17123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic503118t_si_004.cif
_cod_data_source_block           9443cf318
_cod_depositor_comments
'Adding full bibliography for 4342459--4342463.cif.'
_cod_database_code               4342459
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.998
#END Tags that were not found in dictionaries
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'
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 0.89734(16) 0.63121(7) 0.49697(9) 0.0395(5) Uani 1 1 d . . . . .
F2 F 0.88771(15) 0.68398(7) 0.42432(9) 0.0356(5) Uani 1 1 d . . . . .
F3 F 1.01906(15) 0.66882(7) 0.46771(9) 0.0371(5) Uani 1 1 d . . . . .
F4 F 1.03792(16) 0.61193(7) 0.57628(9) 0.0390(5) Uani 1 1 d . . . . .
F5 F 0.90925(15) 0.58825(7) 0.61454(10) 0.0367(5) Uani 1 1 d . . . . .
F6 F 1.03289(15) 0.58828(7) 0.67120(9) 0.0375(5) Uani 1 1 d . . . . .
F7 F 1.14698(15) 0.76776(8) 0.44632(9) 0.0369(5) Uani 1 1 d . . . . .
F8 F 1.01661(15) 0.75742(8) 0.39801(9) 0.0379(5) Uani 1 1 d . . . . .
F9 F 1.08118(15) 0.82665(7) 0.39828(9) 0.0371(5) Uani 1 1 d . . . . .
F10 F 0.70060(15) 0.68874(7) 0.45353(9) 0.0342(5) Uani 1 1 d . . . . .
F11 F 0.62386(15) 0.75505(8) 0.44614(9) 0.0362(5) Uani 1 1 d . . . . .
F12 F 0.75138(15) 0.74723(8) 0.39884(9) 0.0361(5) Uani 1 1 d . . . . .
F13 F 0.74548(15) 0.59399(7) 0.71530(9) 0.0350(5) Uani 1 1 d . . . . .
F14 F 0.88325(16) 0.58268(7) 0.75044(10) 0.0393(5) Uani 1 1 d . . . . .
F15 F 0.77550(16) 0.60075(7) 0.81361(9) 0.0373(5) Uani 1 1 d . . . . .
F16 F 1.23663(15) 0.67796(7) 0.76714(9) 0.0357(5) Uani 1 1 d . . . . .
F17 F 1.19389(15) 0.63982(7) 0.68374(9) 0.0359(5) Uani 1 1 d . . . . .
F18 F 1.13286(15) 0.62329(7) 0.77130(9) 0.0357(5) Uani 1 1 d . . . . .
F19 F 1.30384(15) 0.72212(7) 0.66781(9) 0.0352(5) Uani 1 1 d . . . . .
F20 F 1.33499(15) 0.75613(8) 0.75603(9) 0.0372(5) Uani 1 1 d . . . . .
F21 F 1.35806(15) 0.79397(7) 0.67048(10) 0.0373(5) Uani 1 1 d . . . . .
F22 F 1.32742(15) 0.85706(7) 0.56511(10) 0.0366(5) Uani 1 1 d . . . . .
F23 F 1.28490(15) 0.78651(7) 0.53711(10) 0.0355(5) Uani 1 1 d . . . . .
F24 F 1.24327(15) 0.84801(8) 0.48232(9) 0.0376(5) Uani 1 1 d . . . . .
F25 F 0.90236(15) 0.85307(8) 0.37641(9) 0.0359(5) Uani 1 1 d . . . . .
F26 F 0.75866(15) 0.84263(8) 0.39501(9) 0.0376(5) Uani 1 1 d . . . . .
F27 F 0.82267(16) 0.91068(7) 0.41515(9) 0.0392(5) Uani 1 1 d . . . . .
F28 F 0.54956(16) 0.70287(8) 0.52993(10) 0.0418(5) Uani 1 1 d . . . . .
F29 F 0.47483(16) 0.71515(8) 0.61291(9) 0.0398(5) Uani 1 1 d . . . . .
F30 F 0.47539(16) 0.76926(8) 0.54169(10) 0.0434(5) Uani 1 1 d . . . . .
F31 F 0.49375(16) 0.68483(8) 0.75031(11) 0.0456(6) Uani 1 1 d . . . . .
F32 F 0.55946(17) 0.64586(8) 0.67709(10) 0.0449(6) Uani 1 1 d . . . . .
F33 F 0.60303(15) 0.63558(7) 0.77223(9) 0.0373(5) Uani 1 1 d . . . . .
F34 F 0.92683(17) 0.63026(7) 0.87691(10) 0.0442(6) Uani 1 1 d . . . . .
F35 F 1.06638(16) 0.65683(7) 0.87511(9) 0.0390(5) Uani 1 1 d . . . . .
F36 F 0.96681(16) 0.69243(8) 0.93121(9) 0.0380(5) Uani 1 1 d . . . . .
F37 F 1.33419(16) 0.84178(8) 0.79810(10) 0.0424(5) Uani 1 1 d . . . . .
F38 F 1.31237(16) 0.91506(8) 0.77108(10) 0.0465(6) Uani 1 1 d . . . . .
F39 F 1.25222(16) 0.88781(8) 0.85406(9) 0.0425(5) Uani 1 1 d . . . . .
F40 F 1.25053(15) 0.94528(8) 0.56130(9) 0.0367(5) Uani 1 1 d . . . . .
F41 F 1.19578(16) 0.99617(7) 0.62537(11) 0.0438(6) Uani 1 1 d . . . . .
F42 F 1.30297(16) 0.94779(8) 0.65592(10) 0.0441(6) Uani 1 1 d . . . . .
F43 F 1.16233(16) 1.02067(7) 0.76906(10) 0.0395(5) Uani 1 1 d . . . . .
F44 F 1.05406(16) 1.05895(7) 0.81464(10) 0.0402(5) Uani 1 1 d . . . . .
F45 F 1.07125(16) 1.06681(7) 0.71592(10) 0.0408(5) Uani 1 1 d . . . . .
F46 F 0.92711(15) 1.02917(7) 0.53669(9) 0.0360(5) Uani 1 1 d . . . . .
F47 F 0.81746(16) 1.06356(7) 0.58553(10) 0.0399(5) Uani 1 1 d . . . . .
F48 F 0.95849(16) 1.07216(7) 0.61738(10) 0.0411(5) Uani 1 1 d . . . . .
F49 F 0.49407(16) 0.91426(9) 0.83351(11) 0.0466(6) Uani 1 1 d . . . . .
F50 F 0.56061(16) 0.98152(7) 0.85638(10) 0.0419(5) Uani 1 1 d . . . . .
F51 F 0.57125(16) 0.92201(8) 0.92008(9) 0.0416(5) Uani 1 1 d . . . . .
F52 F 0.84108(16) 0.87461(8) 1.01190(9) 0.0410(5) Uani 1 1 d . . . . .
F53 F 0.77202(18) 0.80838(8) 0.98887(9) 0.0450(6) Uani 1 1 d . . . . .
F54 F 0.69615(16) 0.87476(9) 0.98912(9) 0.0442(6) Uani 1 1 d . . . . .
C1 C 1.0023(2) 0.72820(11) 0.56325(14) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.9135(2) 0.71362(11) 0.52870(14) 0.0259(7) Uani 1 1 d . . . . .
C3 C 0.8429(2) 0.70018(11) 0.57733(14) 0.0254(7) Uani 1 1 d . . . . .
C4 C 0.8651(2) 0.67942(11) 0.63508(15) 0.0260(7) Uani 1 1 d . . . . .
C5 C 0.9652(2) 0.66524(11) 0.64789(15) 0.0261(7) Uani 1 1 d . . . . .
C6 C 1.0267(2) 0.70351(12) 0.61747(15) 0.0265(7) Uani 1 1 d . . . . .
C7 C 1.0945(3) 0.72088(11) 0.65833(15) 0.0274(7) Uani 1 1 d . . . . .
C8 C 1.1422(2) 0.76310(12) 0.64524(15) 0.0260(7) Uani 1 1 d . . . . .
C9 C 1.1213(2) 0.78756(12) 0.58994(15) 0.0262(7) Uani 1 1 d . . . . .
C10 C 1.0505(2) 0.77018(12) 0.54897(15) 0.0268(7) Uani 1 1 d . . . . .
C11 C 1.0140(3) 0.80124(12) 0.49405(15) 0.0269(8) Uani 1 1 d . . . . .
C12 C 0.9097(2) 0.79713(12) 0.48608(14) 0.0259(7) Uani 1 1 d . . . . .
C13 C 0.8649(3) 0.75757(12) 0.50034(14) 0.0262(7) Uani 1 1 d . . . . .
C14 C 0.7615(2) 0.75633(12) 0.51008(15) 0.0262(7) Uani 1 1 d . . . . .
C15 C 0.7586(2) 0.72295(11) 0.56695(14) 0.0255(7) Uani 1 1 d . . . . .
C16 C 0.6930(2) 0.72510(11) 0.61367(14) 0.0249(7) Uani 1 1 d . . . . .
C17 C 0.7126(2) 0.70283(11) 0.67124(15) 0.0263(7) Uani 1 1 d . . . . .
C18 C 0.7994(2) 0.68075(11) 0.68215(15) 0.0257(7) Uani 1 1 d . . . . .
C19 C 0.8307(3) 0.66420(12) 0.74839(15) 0.0273(7) Uani 1 1 d . . . . .
C20 C 0.9321(3) 0.67526(12) 0.76094(15) 0.0294(8) Uani 1 1 d . . . . .
C21 C 0.9929(3) 0.67418(11) 0.71599(15) 0.0281(8) Uani 1 1 d . . . . .
C22 C 1.0881(3) 0.69742(12) 0.72298(15) 0.0279(8) Uani 1 1 d . . . . .
C23 C 1.0876(3) 0.73860(12) 0.77013(15) 0.0271(7) Uani 1 1 d . . . . .
C24 C 1.1455(2) 0.77788(12) 0.75804(15) 0.0271(7) Uani 1 1 d . . . . .
C25 C 1.2011(3) 0.78486(12) 0.69866(15) 0.0287(8) Uani 1 1 d . . . . .
C26 C 1.2012(2) 0.83992(12) 0.69497(15) 0.0262(7) Uani 1 1 d . . . . .
C27 C 1.1866(2) 0.86254(12) 0.64155(15) 0.0272(7) Uani 1 1 d . . . . .
C28 C 1.1677(2) 0.83704(12) 0.57935(15) 0.0274(7) Uani 1 1 d . . . . .
C29 C 1.0933(2) 0.86953(12) 0.55166(14) 0.0266(7) Uani 1 1 d . . . . .
C30 C 1.0234(3) 0.85319(11) 0.51324(14) 0.0265(7) Uani 1 1 d . . . . .
C31 C 0.9389(2) 0.87710(12) 0.51099(14) 0.0256(7) Uani 1 1 d . . . . .
C32 C 0.8624(3) 0.84645(12) 0.48286(14) 0.0271(7) Uani 1 1 d . . . . .
C33 C 0.7766(2) 0.84761(12) 0.52254(14) 0.0256(7) Uani 1 1 d . . . . .
C34 C 0.7256(2) 0.80568(12) 0.53026(14) 0.0263(7) Uani 1 1 d . . . . .
C35 C 0.6515(2) 0.80528(12) 0.57008(15) 0.0270(7) Uani 1 1 d . . . . .
C36 C 0.6122(2) 0.76017(12) 0.60289(15) 0.0277(7) Uani 1 1 d . . . . .
C37 C 0.5860(2) 0.78256(12) 0.66444(15) 0.0269(7) Uani 1 1 d . . . . .
C38 C 0.5997(2) 0.75962(12) 0.71955(15) 0.0268(7) Uani 1 1 d . . . . .
C39 C 0.6454(3) 0.71019(12) 0.72546(15) 0.0278(7) Uani 1 1 d . . . . .
C40 C 0.7020(3) 0.71773(12) 0.78482(15) 0.0271(7) Uani 1 1 d . . . . .
C41 C 0.7863(3) 0.69756(12) 0.79493(15) 0.0284(8) Uani 1 1 d . . . . .
C42 C 0.8529(3) 0.72186(12) 0.83270(15) 0.0287(8) Uani 1 1 d . . . . .
C43 C 0.9491(3) 0.70265(12) 0.82195(14) 0.0277(8) Uani 1 1 d . . . . .
C44 C 1.0183(3) 0.74352(12) 0.81333(15) 0.0290(8) Uani 1 1 d . . . . .
C45 C 1.0021(3) 0.78845(12) 0.84310(14) 0.0271(7) Uani 1 1 d . . . . .
C46 C 1.0612(2) 0.82818(12) 0.83041(14) 0.0265(7) Uani 1 1 d . . . . .
C47 C 1.1333(2) 0.82073(12) 0.78860(15) 0.0264(7) Uani 1 1 d . . . . .
C48 C 1.1844(2) 0.86254(12) 0.75799(15) 0.0268(7) Uani 1 1 d . . . . .
C49 C 1.1215(3) 0.90581(12) 0.75288(15) 0.0276(7) Uani 1 1 d . . . . .
C50 C 1.1063(2) 0.92950(11) 0.69876(15) 0.0261(7) Uani 1 1 d . . . . .
C51 C 1.1523(3) 0.91470(12) 0.63920(15) 0.0280(8) Uani 1 1 d . . . . .
C52 C 1.0797(2) 0.91022(11) 0.58739(14) 0.0246(7) Uani 1 1 d . . . . .
C53 C 0.9955(3) 0.93419(11) 0.58735(15) 0.0269(7) Uani 1 1 d . . . . .
C54 C 0.9223(2) 0.91665(11) 0.54869(14) 0.0249(7) Uani 1 1 d . . . . .
C55 C 0.8268(2) 0.92740(12) 0.56515(14) 0.0255(7) Uani 1 1 d . . . . .
C56 C 0.7576(3) 0.89002(12) 0.55751(14) 0.0273(7) Uani 1 1 d . . . . .
C57 C 0.6816(3) 0.88911(12) 0.59912(15) 0.0283(8) Uani 1 1 d . . . . .
C58 C 0.6314(2) 0.84636(12) 0.60434(15) 0.0274(7) Uani 1 1 d . . . . .
C59 C 0.5892(2) 0.83339(12) 0.66248(15) 0.0275(7) Uani 1 1 d . . . . .
C60 C 0.6003(2) 0.86220(12) 0.71520(15) 0.0276(7) Uani 1 1 d . . . . .
C61 C 0.6163(3) 0.83820(12) 0.77421(15) 0.0285(8) Uani 1 1 d . . . . .
C62 C 0.6187(3) 0.78799(12) 0.77365(15) 0.0286(8) Uani 1 1 d . . . . .
C63 C 0.6830(3) 0.76276(12) 0.81241(15) 0.0283(8) Uani 1 1 d . . . . .
C64 C 0.7472(3) 0.78716(12) 0.85048(15) 0.0285(8) Uani 1 1 d . . . . .
C65 C 0.8363(3) 0.76598(12) 0.85934(14) 0.0270(7) Uani 1 1 d . . . . .
C66 C 0.9151(3) 0.79788(12) 0.87318(14) 0.0273(8) Uani 1 1 d . . . . .
C67 C 0.8966(3) 0.84320(12) 0.89344(14) 0.0281(8) Uani 1 1 d . . . . .
C68 C 0.9573(3) 0.88266(12) 0.88170(14) 0.0287(8) Uani 1 1 d . . . . .
C69 C 1.0356(3) 0.87663(12) 0.84588(14) 0.0278(7) Uani 1 1 d . . . . .
C70 C 1.0638(3) 0.91607(12) 0.80717(15) 0.0274(7) Uani 1 1 d . . . . .
C71 C 1.0143(3) 0.95828(12) 0.80776(15) 0.0293(8) Uani 1 1 d . . . . .
C72 C 1.0082(3) 0.99287(12) 0.75140(15) 0.0295(8) Uani 1 1 d . . . . .
C73 C 1.0314(3) 0.96557(11) 0.69249(15) 0.0272(8) Uani 1 1 d . . . . .
C74 C 0.9777(3) 0.96779(11) 0.63931(15) 0.0266(7) Uani 1 1 d . . . . .
C75 C 0.8880(3) 0.99616(12) 0.63427(15) 0.0278(8) Uani 1 1 d . . . . .
C76 C 0.8120(2) 0.96348(12) 0.60660(15) 0.0267(7) Uani 1 1 d . . . . .
C77 C 0.7353(3) 0.96286(12) 0.64753(15) 0.0289(8) Uani 1 1 d . . . . .
C78 C 0.6744(2) 0.92374(12) 0.64842(15) 0.0274(7) Uani 1 1 d . . . . .
C79 C 0.6344(2) 0.91068(12) 0.70734(15) 0.0278(7) Uani 1 1 d . . . . .
C80 C 0.6578(2) 0.93779(12) 0.76004(15) 0.0280(7) Uani 1 1 d . . . . .
C81 C 0.6577(3) 0.91740(12) 0.82706(15) 0.0301(8) Uani 1 1 d . . . . .
C82 C 0.6660(3) 0.86258(12) 0.82521(15) 0.0278(8) Uani 1 1 d . . . . .
C83 C 0.7295(3) 0.83791(12) 0.86145(14) 0.0277(8) Uani 1 1 d . . . . .
C84 C 0.7990(3) 0.86255(12) 0.90597(15) 0.0299(8) Uani 1 1 d . . . . .
C85 C 0.8097(3) 0.91561(12) 0.88862(15) 0.0310(8) Uani 1 1 d . . . . .
C86 C 0.9055(3) 0.92614(12) 0.88141(15) 0.0287(8) Uani 1 1 d . . . . .
C87 C 0.9341(3) 0.96364(12) 0.84351(15) 0.0282(8) Uani 1 1 d . . . . .
C88 C 0.8670(3) 0.99183(12) 0.80994(15) 0.0299(8) Uani 1 1 d . . . . .
C89 C 0.9061(3) 1.00644(12) 0.75166(15) 0.0294(8) Uani 1 1 d . . . . .
C90 C 0.8523(3) 1.00639(11) 0.69902(15) 0.0292(8) Uani 1 1 d . . . . .
C91 C 0.7586(3) 0.98984(12) 0.70132(15) 0.0290(8) Uani 1 1 d . . . . .
C92 C 0.7198(3) 0.97654(12) 0.75769(15) 0.0288(8) Uani 1 1 d . . . . .
C93 C 0.7747(3) 0.97894(12) 0.81382(15) 0.0303(8) Uani 1 1 d . . . . .
C94 C 0.7455(3) 0.94063(12) 0.85437(15) 0.0296(8) Uani 1 1 d . . . . .
C95 C 0.9293(3) 0.67378(12) 0.47859(15) 0.0298(8) Uani 1 1 d . . . . .
C96 C 0.9869(3) 0.61269(12) 0.62735(16) 0.0309(8) Uani 1 1 d . . . . .
C97 C 1.0648(3) 0.78856(12) 0.43316(15) 0.0280(8) Uani 1 1 d . . . . .
C98 C 0.7086(3) 0.73656(13) 0.45137(15) 0.0292(8) Uani 1 1 d . . . . .
C99 C 0.8079(3) 0.60999(12) 0.75742(15) 0.0300(8) Uani 1 1 d . . . . .
C100 C 1.1639(3) 0.65918(13) 0.73644(16) 0.0325(8) Uani 1 1 d . . . . .
C101 C 1.3010(3) 0.76369(12) 0.69895(16) 0.0300(8) Uani 1 1 d . . . . .
C102 C 1.2569(3) 0.83222(12) 0.54030(15) 0.0294(8) Uani 1 1 d . . . . .
C103 C 0.8361(3) 0.86326(13) 0.41634(15) 0.0296(8) Uani 1 1 d . . . . .
C104 C 0.5271(3) 0.73664(13) 0.57077(16) 0.0316(8) Uani 1 1 d . . . . .
C105 C 0.5738(3) 0.66841(13) 0.73107(16) 0.0322(8) Uani 1 1 d . . . . .
C106 C 0.9783(3) 0.67014(12) 0.87677(16) 0.0318(8) Uani 1 1 d . . . . .
C107 C 1.2722(3) 0.87687(12) 0.79587(16) 0.0315(8) Uani 1 1 d . . . . .
C108 C 1.2268(3) 0.95160(12) 0.62077(16) 0.0314(8) Uani 1 1 d . . . . .
C109 C 1.0749(3) 1.03542(12) 0.76241(16) 0.0315(8) Uani 1 1 d . . . . .
C110 C 0.8985(3) 1.04134(12) 0.59360(16) 0.0312(8) Uani 1 1 d . . . . .
C111 C 0.5699(3) 0.93372(14) 0.85977(17) 0.0355(9) Uani 1 1 d . . . . .
C112 C 0.7762(3) 0.85488(13) 0.97490(16) 0.0336(8) Uani 1 1 d . . . . .
C113 C 0.5057(5) 0.9904(2) 0.4355(3) 0.0756(16) Uani 1 1 d . . . . .
C114 C 0.5144(5) 1.0369(2) 0.4583(3) 0.0823(18) Uani 1 1 d . . . . .
H114 H 0.5248 1.0627 0.4304 0.099 Uiso 1 1 calc R U . . .
C115 C 0.4919(5) 0.9542(2) 0.4790(3) 0.097(2) Uani 1 1 d . . . . .
H115 H 0.4866 0.9220 0.4647 0.116 Uiso 1 1 calc R U . . .
C116 C 0.5110(5) 0.9808(2) 0.3663(3) 0.097(2) Uani 1 1 d . . . . .
H11A H 0.5178 1.0113 0.3440 0.145 Uiso 1 1 calc R U . . .
H11B H 0.4544 0.9647 0.3516 0.145 Uiso 1 1 calc R U . . .
H11C H 0.5644 0.9602 0.3584 0.145 Uiso 1 1 calc R U . . .
C117 C 0.0763(10) 0.9672(5) 0.0078(6) 0.096(4) Uani 0.685(6) 1 d . . P A 1
C118 C -0.0065(9) 0.9589(4) 0.0355(4) 0.090(4) Uani 0.685(6) 1 d . . P A 1
H118 H -0.0129 0.9309 0.0604 0.108 Uiso 0.685(6) 1 calc R U P A 1
C119 C -0.0783(9) 0.9887(5) 0.0289(4) 0.087(3) Uani 0.685(6) 1 d . . P A 1
H119 H -0.1337 0.9808 0.0492 0.104 Uiso 0.685(6) 1 calc R U P A 1
C120 C 0.1536(19) 0.9331(9) 0.0175(13) 0.204(16) Uani 0.685(6) 1 d . . P A 1
H12A H 0.1646 0.9281 0.0623 0.306 Uiso 0.685(6) 1 calc R U P A 1
H12B H 0.2095 0.9463 -0.0008 0.306 Uiso 0.685(6) 1 calc R U P A 1
H12C H 0.1381 0.9024 -0.0024 0.306 Uiso 0.685(6) 1 calc R U P A 1
C121 C 0.2676(12) 0.9945(6) -0.0440(7) 0.059(4) Uani 0.315(6) 1 d . . P A 2
C122 C 0.1747(13) 0.9972(5) -0.0618(7) 0.059(5) Uani 0.315(6) 1 d . . P A 2
H122 H 0.1580 1.0151 -0.0981 0.071 Uiso 0.315(6) 1 calc R U P A 2
C123 C 0.1036(13) 0.9746(7) -0.0281(8) 0.049(4) Uani 0.315(6) 1 d . . P A 2
H123 H 0.0400 0.9795 -0.0379 0.059 Uiso 0.315(6) 1 calc R U P A 2
C124 C 0.135(2) 0.9436(8) 0.0217(9) 0.051(6) Uani 0.315(6) 1 d . . P A 2
C125 C 0.2200(15) 0.9447(6) 0.0412(8) 0.064(5) Uani 0.315(6) 1 d . . P A 2
H125 H 0.2376 0.9290 0.0790 0.077 Uiso 0.315(6) 1 calc R U P A 2
C126 C 0.2869(13) 0.9691(6) 0.0066(8) 0.068(5) Uani 0.315(6) 1 d . . P A 2
H126 H 0.3495 0.9671 0.0205 0.082 Uiso 0.315(6) 1 calc R U P A 2
C127 C 0.3402(14) 1.0178(7) -0.0805(9) 0.085(7) Uani 0.315(6) 1 d . . P A 2
H12D H 0.4011 1.0097 -0.0624 0.128 Uiso 0.315(6) 1 calc R U P A 2
H12E H 0.3317 1.0527 -0.0796 0.128 Uiso 0.315(6) 1 calc R U P A 2
H12F H 0.3361 1.0065 -0.1237 0.128 Uiso 0.315(6) 1 calc R U P A 2
C128 C 0.0560(16) 0.9182(6) 0.0552(8) 0.076(6) Uani 0.315(6) 1 d . . P A 2
H12G H 0.0568 0.9278 0.0991 0.114 Uiso 0.315(6) 1 calc R U P A 2
H12H H 0.0643 0.8833 0.0523 0.114 Uiso 0.315(6) 1 calc R U P A 2
H12I H -0.0033 0.9271 0.0355 0.114 Uiso 0.315(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 C1 C10 118.7(3) . .
C6 C1 C2 118.0(3) . .
C10 C1 C2 122.4(3) . .
C1 C2 C3 107.8(3) . .
C1 C2 C13 110.8(3) . .
C3 C2 C13 99.1(3) . .
C1 C2 C95 112.7(3) . .
C3 C2 C95 114.1(3) . .
C13 C2 C95 111.5(3) . .
C15 C3 C4 120.8(3) . .
C15 C3 C2 112.4(3) . .
C4 C3 C2 124.4(3) . .
C3 C4 C18 118.8(3) . .
C3 C4 C5 117.7(3) . .
C18 C4 C5 122.5(3) . .
C4 C5 C21 110.9(3) . .
C4 C5 C6 107.6(3) . .
C21 C5 C6 98.8(3) . .
C4 C5 C96 112.9(3) . .
C21 C5 C96 111.9(3) . .
C6 C5 C96 113.9(3) . .
C7 C6 C1 121.2(3) . .
C7 C6 C5 112.3(3) . .
C1 C6 C5 124.0(3) . .
C6 C7 C8 120.8(3) . .
C6 C7 C22 111.3(3) . .
C8 C7 C22 125.5(3) . .
C9 C8 C7 119.0(3) . .
C9 C8 C25 123.2(3) . .
C7 C8 C25 116.7(3) . .
C8 C9 C10 119.9(3) . .
C8 C9 C28 118.2(3) . .
C10 C9 C28 121.4(3) . .
C1 C10 C9 120.4(3) . .
C1 C10 C11 118.2(3) . .
C9 C10 C11 120.7(3) . .
C30 C11 C12 100.7(3) . .
C30 C11 C10 107.5(3) . .
C12 C11 C10 111.3(3) . .
C30 C11 C97 113.9(3) . .
C12 C11 C97 112.2(3) . .
C10 C11 C97 110.8(3) . .
C13 C12 C11 122.0(3) . .
C13 C12 C32 122.4(3) . .
C11 C12 C32 112.3(3) . .
C12 C13 C14 123.0(3) . .
C12 C13 C2 122.4(3) . .
C14 C13 C2 111.9(3) . .
C13 C14 C34 111.2(3) . .
C13 C14 C15 99.9(3) . .
C34 C14 C15 107.5(3) . .
C13 C14 C98 111.2(3) . .
C34 C14 C98 112.4(3) . .
C15 C14 C98 114.0(3) . .
C3 C15 C16 121.0(3) . .
C3 C15 C14 111.2(3) . .
C16 C15 C14 125.2(3) . .
C15 C16 C17 119.1(3) . .
C15 C16 C36 116.6(3) . .
C17 C16 C36 123.2(3) . .
C16 C17 C18 119.7(3) . .
C16 C17 C39 119.1(3) . .
C18 C17 C39 120.4(3) . .
C4 C18 C17 120.5(3) . .
C4 C18 C19 117.7(3) . .
C17 C18 C19 121.2(3) . .
C20 C19 C41 100.6(3) . .
C20 C19 C18 111.1(3) . .
C41 C19 C18 107.7(3) . .
C20 C19 C99 112.4(3) . .
C41 C19 C99 114.5(3) . .
C18 C19 C99 110.1(3) . .
C21 C20 C19 121.7(3) . .
C21 C20 C43 122.7(3) . .
C19 C20 C43 112.7(3) . .
C20 C21 C22 122.4(3) . .
C20 C21 C5 122.6(3) . .
C22 C21 C5 112.2(3) . .
C21 C22 C23 111.3(3) . .
C21 C22 C7 99.7(3) . .
C23 C22 C7 106.3(3) . .
C21 C22 C100 111.1(3) . .
C23 C22 C100 114.0(3) . .
C7 C22 C100 113.5(3) . .
C44 C23 C24 119.4(3) . .
C44 C23 C22 122.1(3) . .
C24 C23 C22 116.6(3) . .
C47 C24 C23 120.1(3) . .
C47 C24 C25 111.3(3) . .
C23 C24 C25 125.4(3) . .
C26 C25 C8 110.9(3) . .
C26 C25 C24 99.8(3) . .
C8 C25 C24 106.1(3) . .
C26 C25 C101 112.0(3) . .
C8 C25 C101 110.5(3) . .
C24 C25 C101 117.0(3) . .
C27 C26 C48 123.4(3) . .
C27 C26 C25 121.4(3) . .
C48 C26 C25 111.6(3) . .
C26 C27 C28 123.9(3) . .
C26 C27 C51 121.6(3) . .
C28 C27 C51 111.1(3) . .
C29 C28 C27 100.0(3) . .
C29 C28 C9 106.3(3) . .
C27 C28 C9 110.6(3) . .
C29 C28 C102 115.4(3) . .
C27 C28 C102 112.1(3) . .
C9 C28 C102 111.7(3) . .
C30 C29 C52 119.5(3) . .
C30 C29 C28 123.1(3) . .
C52 C29 C28 112.4(3) . .
C29 C30 C31 119.9(3) . .
C29 C30 C11 122.9(3) . .
C31 C30 C11 112.1(3) . .
C54 C31 C30 121.5(3) . .
C54 C31 C32 122.9(3) . .
C30 C31 C32 112.2(3) . .
C31 C32 C33 111.4(3) . .
C31 C32 C12 99.5(3) . .
C33 C32 C12 111.3(3) . .
C31 C32 C103 111.1(3) . .
C33 C32 C103 109.0(3) . .
C12 C32 C103 114.4(3) . .
C34 C33 C56 121.3(3) . .
C34 C33 C32 119.4(3) . .
C56 C33 C32 118.8(3) . .
C35 C34 C33 120.0(3) . .
C35 C34 C14 116.1(3) . .
C33 C34 C14 122.1(3) . .
C34 C35 C58 119.6(3) . .
C34 C35 C36 125.7(3) . .
C58 C35 C36 109.8(3) . .
C37 C36 C16 109.7(3) . .
C37 C36 C104 110.4(3) . .
C16 C36 C104 113.2(3) . .
C37 C36 C35 99.5(3) . .
C16 C36 C35 107.1(3) . .
C104 C36 C35 116.0(3) . .
C38 C37 C59 119.5(3) . .
C38 C37 C36 122.2(3) . .
C59 C37 C36 112.0(3) . .
C37 C38 C62 118.1(3) . .
C37 C38 C39 123.3(3) . .
C62 C38 C39 110.9(3) . .
C40 C39 C38 99.7(3) . .
C40 C39 C17 108.4(3) . .
C38 C39 C17 109.6(3) . .
C40 C39 C105 112.6(3) . .
C38 C39 C105 112.8(3) . .
C17 C39 C105 112.9(3) . .
C41 C40 C63 118.9(3) . .
C41 C40 C39 122.9(3) . .
C63 C40 C39 111.6(3) . .
C40 C41 C42 119.4(3) . .
C40 C41 C19 122.8(3) . .
C42 C41 C19 112.1(3) . .
C65 C42 C41 122.7(3) . .
C65 C42 C43 123.2(3) . .
C41 C42 C43 111.1(3) . .
C42 C43 C20 100.3(3) . .
C42 C43 C44 111.3(3) . .
C20 C43 C44 111.0(3) . .
C42 C43 C106 109.1(3) . .
C20 C43 C106 113.4(3) . .
C44 C43 C106 111.3(3) . .
C23 C44 C45 121.0(3) . .
C23 C44 C43 119.6(3) . .
C45 C44 C43 118.8(3) . .
C44 C45 C46 119.1(3) . .
C44 C45 C66 120.7(3) . .
C46 C45 C66 118.4(3) . .
C47 C46 C45 117.7(3) . .
C47 C46 C69 119.0(3) . .
C45 C46 C69 121.4(3) . .
C24 C47 C46 122.5(3) . .
C24 C47 C48 112.6(3) . .
C46 C47 C48 122.3(3) . .
C49 C48 C26 112.1(3) . .
C49 C48 C47 109.7(3) . .
C26 C48 C47 99.0(3) . .
C49 C48 C107 108.6(3) . .
C26 C48 C107 115.4(3) . .
C47 C48 C107 111.7(3) . .
C50 C49 C70 120.1(3) . .
C50 C49 C48 122.4(3) . .
C70 C49 C48 116.6(3) . .
C49 C50 C73 120.8(3) . .
C49 C50 C51 121.9(3) . .
C73 C50 C51 116.4(3) . .
C50 C51 C52 109.2(3) . .
C50 C51 C27 112.3(3) . .
C52 C51 C27 99.4(3) . .
C50 C51 C108 111.1(3) . .
C52 C51 C108 110.0(3) . .
C27 C51 C108 114.2(3) . .
C29 C52 C53 122.0(3) . .
C29 C52 C51 111.6(3) . .
C53 C52 C51 123.6(3) . .
C52 C53 C54 118.6(3) . .
C52 C53 C74 118.1(3) . .
C54 C53 C74 121.1(3) . .
C31 C54 C53 118.4(3) . .
C31 C54 C55 118.7(3) . .
C53 C54 C55 119.0(3) . .
C76 C55 C56 118.8(3) . .
C76 C55 C54 118.3(3) . .
C56 C55 C54 118.6(3) . .
C33 C56 C57 118.2(3) . .
C33 C56 C55 120.7(3) . .
C57 C56 C55 118.7(3) . .
C58 C57 C56 118.2(3) . .
C58 C57 C78 117.6(3) . .
C56 C57 C78 121.2(3) . .
C35 C58 C57 122.5(3) . .
C35 C58 C59 110.4(3) . .
C57 C58 C59 120.8(3) . .
C60 C59 C37 123.7(3) . .
C60 C59 C58 121.0(3) . .
C37 C59 C58 106.8(3) . .
C59 C60 C61 117.3(3) . .
C59 C60 C79 118.3(3) . .
C61 C60 C79 119.0(3) . .
C62 C61 C60 117.2(3) . .
C62 C61 C82 117.3(3) . .
C60 C61 C82 120.4(3) . .
C61 C62 C63 120.4(3) . .
C61 C62 C38 123.8(3) . .
C63 C62 C38 108.2(3) . .
C64 C63 C40 122.7(3) . .
C64 C63 C62 121.3(3) . .
C40 C63 C62 108.9(3) . .
C63 C64 C65 117.6(3) . .
C63 C64 C83 116.7(3) . .
C65 C64 C83 122.8(3) . .
C42 C65 C64 118.6(3) . .
C42 C65 C66 118.6(3) . .
C64 C65 C66 118.2(3) . .
C67 C66 C45 119.2(3) . .
C67 C66 C65 117.7(3) . .
C45 C66 C65 118.6(3) . .
C66 C67 C68 121.8(3) . .
C66 C67 C84 124.6(3) . .
C68 C67 C84 109.4(3) . .
C69 C68 C86 122.3(3) . .
C69 C68 C67 121.0(3) . .
C86 C68 C67 109.1(3) . .
C68 C69 C46 117.2(3) . .
C68 C69 C70 118.1(3) . .
C46 C69 C70 120.1(3) . .
C71 C70 C69 119.3(3) . .
C71 C70 C49 118.5(3) . .
C69 C70 C49 118.8(3) . .
C70 C71 C87 121.9(3) . .
C70 C71 C72 122.9(3) . .
C87 C71 C72 109.1(3) . .
C73 C72 C89 111.2(3) . .
C73 C72 C109 111.1(3) . .
C89 C72 C109 114.3(3) . .
C73 C72 C71 109.3(3) . .
C89 C72 C71 100.8(3) . .
C109 C72 C71 109.6(3) . .
C74 C73 C50 120.4(3) . .
C74 C73 C72 122.6(3) . .
C50 C73 C72 116.1(3) . .
C73 C74 C53 119.6(3) . .
C73 C74 C75 123.3(3) . .
C53 C74 C75 116.0(3) . .
C74 C75 C90 110.0(3) . .
C74 C75 C76 108.8(3) . .
C90 C75 C76 101.9(3) . .
C74 C75 C110 111.5(3) . .
C90 C75 C110 113.9(3) . .
C76 C75 C110 110.2(3) . .
C55 C76 C77 122.0(3) . .
C55 C76 C75 124.4(3) . .
C77 C76 C75 109.2(3) . .
C78 C77 C91 122.6(3) . .
C78 C77 C76 121.0(3) . .
C91 C77 C76 108.8(3) . .
C77 C78 C57 116.9(3) . .
C77 C78 C79 118.2(3) . .
C57 C78 C79 120.8(3) . .
C80 C79 C60 119.1(3) . .
C80 C79 C78 118.5(3) . .
C60 C79 C78 118.7(3) . .
C79 C80 C92 121.9(3) . .
C79 C80 C81 123.4(3) . .
C92 C80 C81 109.4(3) . .
C94 C81 C82 111.5(3) . .
C94 C81 C111 112.9(3) . .
C82 C81 C111 111.9(3) . .
C94 C81 C80 100.4(3) . .
C82 C81 C80 109.8(3) . .
C111 C81 C80 109.8(3) . .
C83 C82 C61 120.1(3) . .
C83 C82 C81 122.4(3) . .
C61 C82 C81 116.4(3) . .
C82 C83 C64 120.8(3) . .
C82 C83 C84 123.3(3) . .
C64 C83 C84 114.8(3) . .
C85 C84 C83 110.4(3) . .
C85 C84 C112 113.1(3) . .
C83 C84 C112 112.5(3) . .
C85 C84 C67 101.3(3) . .
C83 C84 C67 109.0(3) . .
C112 C84 C67 109.9(3) . .
C94 C85 C86 119.2(3) . .
C94 C85 C84 123.6(3) . .
C86 C85 C84 109.1(3) . .
C87 C86 C68 118.3(3) . .
C87 C86 C85 121.4(3) . .
C68 C86 C85 109.7(3) . .
C86 C87 C71 119.9(3) . .
C86 C87 C88 119.8(3) . .
C71 C87 C88 109.9(3) . .
C93 C88 C87 118.1(3) . .
C93 C88 C89 121.7(3) . .
C87 C88 C89 108.3(3) . .
C90 C89 C88 119.4(3) . .
C90 C89 C72 122.2(3) . .
C88 C89 C72 109.6(3) . .
C89 C90 C91 119.7(3) . .
C89 C90 C75 124.0(3) . .
C91 C90 C75 108.4(3) . .
C92 C91 C77 118.3(3) . .
C92 C91 C90 121.2(3) . .
C77 C91 C90 110.4(3) . .
C91 C92 C80 120.4(3) . .
C91 C92 C93 119.3(3) . .
C80 C92 C93 110.4(3) . .
C88 C93 C92 118.5(3) . .
C88 C93 C94 121.6(3) . .
C92 C93 C94 107.9(3) . .
C85 C94 C93 119.7(3) . .
C85 C94 C81 122.7(3) . .
C93 C94 C81 109.5(3) . .
F2 C95 F3 106.9(3) . .
F2 C95 F1 107.2(3) . .
F3 C95 F1 107.9(3) . .
F2 C95 C2 112.3(3) . .
F3 C95 C2 110.7(3) . .
F1 C95 C2 111.5(3) . .
F6 C96 F5 106.8(3) . .
F6 C96 F4 107.2(3) . .
F5 C96 F4 107.6(3) . .
F6 C96 C5 112.4(3) . .
F5 C96 C5 111.1(3) . .
F4 C96 C5 111.4(3) . .
F9 C97 F8 107.4(3) . .
F9 C97 F7 107.0(3) . .
F8 C97 F7 106.6(3) . .
F9 C97 C11 112.9(3) . .
F8 C97 C11 111.8(3) . .
F7 C97 C11 110.8(3) . .
F11 C98 F12 106.8(3) . .
F11 C98 F10 107.8(3) . .
F12 C98 F10 107.1(3) . .
F11 C98 C14 111.3(3) . .
F12 C98 C14 112.1(3) . .
F10 C98 C14 111.4(3) . .
F15 C99 F13 107.5(3) . .
F15 C99 F14 107.4(3) . .
F13 C99 F14 105.8(3) . .
F15 C99 C19 112.4(3) . .
F13 C99 C19 112.3(3) . .
F14 C99 C19 111.0(3) . .
F18 C100 F16 106.9(3) . .
F18 C100 F17 107.2(3) . .
F16 C100 F17 107.9(3) . .
F18 C100 C22 111.7(3) . .
F16 C100 C22 111.7(3) . .
F17 C100 C22 111.3(3) . .
F20 C101 F19 108.0(3) . .
F20 C101 F21 107.7(3) . .
F19 C101 F21 106.8(3) . .
F20 C101 C25 112.6(3) . .
F19 C101 C25 111.4(3) . .
F21 C101 C25 110.1(3) . .
F24 C102 F22 107.2(3) . .
F24 C102 F23 107.7(3) . .
F22 C102 F23 106.5(3) . .
F24 C102 C28 111.7(3) . .
F22 C102 C28 112.1(3) . .
F23 C102 C28 111.4(3) . .
F26 C103 F25 107.5(3) . .
F26 C103 F27 107.4(3) . .
F25 C103 F27 107.8(3) . .
F26 C103 C32 111.9(3) . .
F25 C103 C32 111.5(3) . .
F27 C103 C32 110.5(3) . .
F30 C104 F28 108.6(3) . .
F30 C104 F29 107.7(3) . .
F28 C104 F29 106.4(3) . .
F30 C104 C36 110.8(3) . .
F28 C104 C36 112.8(3) . .
F29 C104 C36 110.3(3) . .
F31 C105 F32 108.5(3) . .
F31 C105 F33 107.2(3) . .
F32 C105 F33 107.1(3) . .
F31 C105 C39 110.8(3) . .
F32 C105 C39 111.9(3) . .
F33 C105 C39 111.2(3) . .
F35 C106 F34 107.7(3) . .
F35 C106 F36 107.1(3) . .
F34 C106 F36 107.5(3) . .
F35 C106 C43 112.9(3) . .
F34 C106 C43 110.4(3) . .
F36 C106 C43 111.0(3) . .
F39 C107 F37 107.4(3) . .
F39 C107 F38 107.6(3) . .
F37 C107 F38 107.4(3) . .
F39 C107 C48 111.1(3) . .
F37 C107 C48 112.1(3) . .
F38 C107 C48 111.0(3) . .
F41 C108 F42 108.1(3) . .
F41 C108 F40 106.8(3) . .
F42 C108 F40 107.5(3) . .
F41 C108 C51 111.3(3) . .
F42 C108 C51 112.1(3) . .
F40 C108 C51 110.7(3) . .
F45 C109 F43 107.5(3) . .
F45 C109 F44 107.6(3) . .
F43 C109 F44 107.1(3) . .
F45 C109 C72 112.2(3) . .
F43 C109 C72 111.6(3) . .
F44 C109 C72 110.5(3) . .
F48 C110 F47 108.5(3) . .
F48 C110 F46 107.6(3) . .
F47 C110 F46 106.9(3) . .
F48 C110 C75 112.8(3) . .
F47 C110 C75 110.6(3) . .
F46 C110 C75 110.3(3) . .
F51 C111 F49 107.5(3) . .
F51 C111 F50 107.1(3) . .
F49 C111 F50 107.4(3) . .
F51 C111 C81 112.3(3) . .
F49 C111 C81 111.6(3) . .
F50 C111 C81 110.6(3) . .
F54 C112 F53 108.0(3) . .
F54 C112 F52 107.3(3) . .
F53 C112 F52 107.6(3) . .
F54 C112 C84 112.0(3) . .
F53 C112 C84 111.3(3) . .
F52 C112 C84 110.5(3) . .
C114 C113 C115 116.9(6) . .
C114 C113 C116 120.3(6) . .
C115 C113 C116 122.8(5) . .
C115 C114 C113 120.4(6) 3_676 .
C114 C115 C113 122.7(6) 3_676 .
C118 C117 C119 113.9(14) . 3_575
C118 C117 C120 119.9(18) . .
C119 C117 C120 126.2(16) 3_575 .
C119 C118 C117 122.5(12) . .
C118 C119 C117 123.7(10) . 3_575
C126 C121 C122 115.9(15) . .
C126 C121 C127 122.2(18) . .
C122 C121 C127 121.8(16) . .
C121 C122 C123 123.0(14) . .
C122 C123 C124 115.4(19) . .
C125 C124 C123 120.3(18) . .
C125 C124 C128 124.9(15) . .
C123 C124 C128 114(2) . .
C124 C125 C126 120.2(16) . .
C121 C126 C125 123.9(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C95 1.335(4) .
F2 C95 1.328(4) .
F3 C95 1.334(4) .
F4 C96 1.338(4) .
F5 C96 1.337(4) .
F6 C96 1.326(4) .
F7 C97 1.347(4) .
F8 C97 1.334(4) .
F9 C97 1.323(4) .
F10 C98 1.337(4) .
F11 C98 1.333(4) .
F12 C98 1.334(4) .
F13 C99 1.337(4) .
F14 C99 1.342(4) .
F15 C99 1.331(4) .
F16 C100 1.334(4) .
F17 C100 1.336(4) .
F18 C100 1.333(4) .
F19 C101 1.337(4) .
F20 C101 1.325(4) .
F21 C101 1.339(4) .
F22 C102 1.333(4) .
F23 C102 1.338(4) .
F24 C102 1.330(4) .
F25 C103 1.334(4) .
F26 C103 1.331(4) .
F27 C103 1.334(4) .
F28 C104 1.332(4) .
F29 C104 1.336(4) .
F30 C104 1.322(4) .
F31 C105 1.323(4) .
F32 C105 1.329(4) .
F33 C105 1.332(4) .
F34 C106 1.337(4) .
F35 C106 1.330(4) .
F36 C106 1.337(4) .
F37 C107 1.327(4) .
F38 C107 1.330(4) .
F39 C107 1.325(4) .
F40 C108 1.343(4) .
F41 C108 1.324(4) .
F42 C108 1.325(4) .
F43 C109 1.336(4) .
F44 C109 1.340(4) .
F45 C109 1.326(4) .
F46 C110 1.344(4) .
F47 C110 1.334(4) .
F48 C110 1.314(4) .
F49 C111 1.336(5) .
F50 C111 1.339(4) .
F51 C111 1.335(4) .
F52 C112 1.333(4) .
F53 C112 1.330(4) .
F54 C112 1.328(5) .
C1 C6 1.389(5) .
C1 C10 1.399(5) .
C1 C2 1.523(5) .
C2 C3 1.527(5) .
C2 C13 1.530(5) .
C2 C95 1.566(4) .
C3 C15 1.388(5) .
C3 C4 1.398(5) .
C4 C18 1.406(5) .
C4 C5 1.521(5) .
C5 C21 1.526(5) .
C5 C6 1.544(5) .
C5 C96 1.562(5) .
C6 C7 1.387(5) .
C7 C8 1.395(5) .
C7 C22 1.539(4) .
C8 C9 1.395(5) .
C8 C25 1.535(5) .
C9 C10 1.419(5) .
C9 C28 1.551(5) .
C10 C11 1.544(5) .
C11 C30 1.509(4) .
C11 C12 1.520(5) .
C11 C97 1.557(4) .
C12 C13 1.318(5) .
C12 C32 1.534(5) .
C13 C14 1.517(5) .
C14 C34 1.535(5) .
C14 C15 1.535(4) .
C14 C98 1.558(5) .
C15 C16 1.401(5) .
C16 C17 1.405(5) .
C16 C36 1.537(5) .
C17 C18 1.414(5) .
C17 C39 1.550(5) .
C18 C19 1.551(5) .
C19 C20 1.519(5) .
C19 C41 1.519(5) .
C19 C99 1.557(5) .
C20 C21 1.324(5) .
C20 C43 1.530(5) .
C21 C22 1.526(5) .
C22 C23 1.529(5) .
C22 C100 1.552(5) .
C23 C44 1.391(5) .
C23 C24 1.406(5) .
C24 C47 1.375(5) .
C24 C25 1.538(5) .
C25 C26 1.535(5) .
C25 C101 1.562(5) .
C26 C27 1.320(5) .
C26 C48 1.517(5) .
C27 C28 1.531(5) .
C27 C51 1.534(5) .
C28 C29 1.516(5) .
C28 C102 1.565(5) .
C29 C30 1.367(5) .
C29 C52 1.385(5) .
C30 C31 1.393(5) .
C31 C54 1.391(4) .
C31 C32 1.511(5) .
C32 C33 1.526(5) .
C32 C103 1.541(5) .
C33 C34 1.393(5) .
C33 C56 1.429(5) .
C34 C35 1.389(5) .
C35 C58 1.394(5) .
C35 C36 1.555(5) .
C36 C37 1.518(5) .
C36 C104 1.542(5) .
C37 C38 1.354(5) .
C37 C59 1.416(5) .
C38 C62 1.425(5) .
C38 C39 1.530(5) .
C39 C40 1.511(5) .
C39 C105 1.565(5) .
C40 C41 1.357(5) .
C40 C63 1.416(5) .
C41 C42 1.415(5) .
C42 C65 1.378(5) .
C42 C43 1.516(5) .
C43 C44 1.530(5) .
C43 C106 1.535(5) .
C44 C45 1.426(5) .
C45 C46 1.429(5) .
C45 C66 1.455(5) .
C46 C47 1.410(5) .
C46 C69 1.439(5) .
C47 C48 1.536(5) .
C48 C49 1.512(5) .
C48 C107 1.543(5) .
C49 C50 1.349(5) .
C49 C70 1.480(5) .
C50 C73 1.481(5) .
C50 C51 1.515(5) .
C51 C52 1.515(5) .
C51 C108 1.548(5) .
C52 C53 1.391(5) .
C53 C54 1.415(5) .
C53 C74 1.483(4) .
C54 C55 1.467(5) .
C55 C76 1.363(5) .
C55 C56 1.451(5) .
C56 C57 1.436(5) .
C57 C58 1.401(5) .
C57 C78 1.437(5) .
C58 C59 1.449(5) .
C59 C60 1.392(5) .
C60 C61 1.445(5) .
C60 C79 1.449(5) .
C61 C62 1.398(5) .
C61 C82 1.461(5) .
C62 C63 1.418(5) .
C63 C64 1.398(5) .
C64 C65 1.427(5) .
C64 C83 1.456(5) .
C65 C66 1.470(5) .
C66 C67 1.363(5) .
C67 C68 1.433(5) .
C67 C84 1.542(5) .
C68 C69 1.398(5) .
C68 C86 1.423(5) .
C69 C70 1.442(5) .
C70 C71 1.376(5) .
C71 C87 1.418(5) .
C71 C72 1.547(5) .
C72 C73 1.520(4) .
C72 C89 1.526(5) .
C72 C109 1.542(5) .
C73 C74 1.366(5) .
C74 C75 1.521(5) .
C75 C90 1.523(4) .
C75 C76 1.536(5) .
C75 C110 1.541(5) .
C76 C77 1.433(5) .
C77 C78 1.402(5) .
C77 C91 1.411(5) .
C78 C79 1.451(5) .
C79 C80 1.394(5) .
C80 C92 1.404(5) .
C80 C81 1.547(5) .
C81 C94 1.529(5) .
C81 C82 1.531(5) .
C81 C111 1.537(5) .
C82 C83 1.373(5) .
C83 C84 1.532(5) .
C84 C85 1.532(5) .
C84 C112 1.540(5) .
C85 C94 1.362(5) .
C85 C86 1.431(5) .
C86 C87 1.393(5) .
C87 C88 1.429(5) .
C88 C93 1.388(5) .
C88 C89 1.445(5) .
C89 C90 1.356(5) .
C90 C91 1.435(5) .
C91 C92 1.398(5) .
C92 C93 1.428(5) .
C93 C94 1.447(5) .
C113 C114 1.389(8) .
C113 C115 1.392(9) .
C113 C116 1.514(8) .
C114 C115 1.374(8) 3_676
C115 C114 1.374(8) 3_676
C117 C118 1.372(16) .
C117 C119 1.460(19) 3_575
C117 C120 1.48(3) .
C118 C119 1.335(17) .
C119 C117 1.459(19) 3_575
C121 C126 1.32(2) .
C121 C122 1.39(2) .
C121 C127 1.48(2) .
C122 C123 1.42(2) .
C123 C124 1.44(2) .
C124 C125 1.29(4) .
C124 C128 1.54(3) .
C125 C126 1.41(3) .
