#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:21:50 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/65/4346597.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_4346597
loop_
_publ_author_name
'Tamm, Nadezhda B.'
'Troyanov, Sergey I.'
_publ_section_title
;
 New Isolated-Pentagon-Rule Isomer of C92 Isolated as Trifluoromethyl and
 Chlorido Derivatives: C92(38)(CF3)14/16 and C92(38)Cl20/22.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10527
_journal_page_last               10529
_journal_paper_doi               10.1021/acs.inorgchem.5b01740
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C125.29 H21.6 F48'
_chemical_formula_weight         2438.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                94.005(5)
_cell_angle_beta                 102.706(10)
_cell_angle_gamma                116.828(9)
_cell_formula_units_Z            2
_cell_length_a                   13.8891(7)
_cell_length_b                   14.0370(10)
_cell_length_c                   26.155(2)
_cell_measurement_reflns_used    22000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      5
_cell_volume                     4354.4(7)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.743
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85507
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.887
_diffrn_reflns_Laue_measured_fraction_max 0.743
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            50230
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        30.550
_diffrn_reflns_theta_max         35.967
_diffrn_reflns_theta_min         2.061
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       plate
_exptl_crystal_F_000             2411
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1558
_refine_ls_number_reflns         17561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14157
_reflns_number_total             17561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01740_si_005.cif
_cod_data_source_block           F8P23T1
_cod_original_cell_volume        4354.4(6)
_cod_original_formula_sum        'C125.29 H21.60 F48'
_cod_database_code               4346597
_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   0.995
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
F1 F 0.8622(3) -0.0033(3) 0.29566(13) 0.0559(9) Uani 1 1 d . . .
F2 F 0.8290(2) -0.0261(2) 0.37022(13) 0.0408(7) Uani 1 1 d . . .
F3 F 0.9552(2) 0.1259(2) 0.36411(16) 0.0545(10) Uani 1 1 d . . .
F4 F 1.0806(2) 0.4365(2) 0.31945(13) 0.0408(7) Uani 1 1 d . . .
F5 F 1.05530(19) 0.3359(2) 0.37755(11) 0.0352(6) Uani 1 1 d . . .
F6 F 1.0269(2) 0.2665(2) 0.29630(12) 0.0402(7) Uani 1 1 d . . .
F7 F 0.9638(2) 0.5095(2) 0.17880(12) 0.0388(7) Uani 1 1 d . . .
F8 F 0.8882(2) 0.3453(2) 0.13553(12) 0.0425(7) Uani 1 1 d . . .
F9 F 1.0016(2) 0.3919(2) 0.21436(12) 0.0406(7) Uani 1 1 d . . .
F10 F 0.5673(2) 0.0911(2) 0.04051(12) 0.0483(8) Uani 1 1 d . . .
F11 F 0.7014(3) 0.2533(2) 0.05216(12) 0.0437(7) Uani 1 1 d . . .
F12 F 0.7306(2) 0.1366(3) 0.09169(12) 0.0427(7) Uani 1 1 d . . .
F13 F 0.6670(2) 0.0085(2) 0.49351(11) 0.0392(7) Uani 1 1 d . . .
F14 F 0.6626(2) -0.1119(2) 0.43666(12) 0.0387(7) Uani 1 1 d . . .
F15 F 0.8025(2) 0.0510(2) 0.45825(12) 0.0384(7) Uani 1 1 d . . .
F16 F 0.7384(2) 0.6603(2) 0.17107(14) 0.0442(7) Uani 1 1 d . . .
F17 F 0.8973(2) 0.6703(2) 0.20913(12) 0.0393(7) Uani 1 1 d . . .
F18 F 0.8058(2) 0.5777(2) 0.12973(12) 0.0408(7) Uani 1 1 d . . .
F19 F 0.5988(2) 0.4802(2) 0.06993(13) 0.0453(7) Uani 1 1 d . . .
F20 F 0.5419(3) 0.3206(3) 0.02523(12) 0.0463(7) Uani 1 1 d . . .
F21 F 0.4230(2) 0.3644(2) 0.04476(12) 0.0426(7) Uani 1 1 d . . .
F22 F 0.2272(3) -0.0519(3) 0.00720(12) 0.0473(8) Uani 1 1 d . . .
F23 F 0.2693(2) 0.1142(2) 0.00434(12) 0.0472(8) Uani 1 1 d . . .
F24 F 0.1043(2) 0.0010(2) 0.00686(12) 0.0414(7) Uani 1 1 d . . .
F25 F 0.7019(2) 0.2023(2) 0.52785(11) 0.0327(6) Uani 1 1 d . . .
F26 F 0.5504(2) 0.2071(2) 0.53097(11) 0.0319(6) Uani 1 1 d . . .
F27 F 0.6913(2) 0.34949(19) 0.52121(11) 0.0307(6) Uani 1 1 d . . .
F28 F 0.7750(2) 0.7423(2) 0.36165(12) 0.0423(7) Uani 1 1 d . . .
F29 F 0.8142(2) 0.7457(2) 0.28648(13) 0.0426(7) Uani 1 1 d . . .
F30 F 0.6559(2) 0.7323(2) 0.29004(13) 0.0419(7) Uani 1 1 d . . .
F31 F 0.1871(3) 0.3590(2) 0.09743(14) 0.0507(8) Uani 1 1 d . . .
F32 F 0.1258(3) 0.2066(3) 0.04449(13) 0.0475(8) Uani 1 1 d . . .
F33 F 0.0275(2) 0.2232(3) 0.09345(15) 0.0581(9) Uani 1 1 d . . .
F34 F 0.0261(2) -0.2773(2) 0.10946(12) 0.0399(7) Uani 1 1 d . . .
F35 F 0.0588(2) -0.1911(2) 0.04514(12) 0.0423(7) Uani 1 1 d . . .
F36 F -0.0576(2) -0.1837(2) 0.08519(14) 0.0530(9) Uani 1 1 d . . .
F37 F 0.1070(2) -0.2994(2) 0.34701(12) 0.0384(7) Uani 1 1 d . . .
F38 F 0.2477(2) -0.3221(2) 0.34217(12) 0.0370(6) Uani 1 1 d . . .
F39 F 0.1107(2) -0.3668(2) 0.27154(12) 0.0402(7) Uani 1 1 d . . .
F40 F 0.3537(2) 0.5463(2) 0.34730(12) 0.0391(7) Uani 1 1 d . . .
F41 F 0.3787(3) 0.6109(2) 0.27627(13) 0.0461(8) Uani 1 1 d . . .
F42 F 0.5187(2) 0.6641(2) 0.34675(13) 0.0421(7) Uani 1 1 d . . .
F43 F -0.0663(3) 0.1288(3) 0.1644(2) 0.0790(14) Uani 1 1 d . . .
F44 F -0.1048(3) -0.0115(4) 0.19809(15) 0.0725(13) Uani 1 1 d . . .
F45 F -0.1025(2) -0.0185(3) 0.11759(13) 0.0563(10) Uani 1 1 d . . .
F46 F 0.1592(2) 0.0260(2) 0.43942(11) 0.0355(6) Uani 1 1 d . . .
F47 F 0.0960(2) -0.1409(2) 0.40360(13) 0.0394(7) Uani 1 1 d . . .
F48 F 0.01341(19) -0.0524(2) 0.37077(12) 0.0366(6) Uani 1 1 d . . .
C1 C 0.8113(3) 0.2278(3) 0.26253(17) 0.0231(8) Uani 1 1 d . . .
C2 C 0.7691(3) 0.2534(3) 0.21415(18) 0.0251(9) Uani 1 1 d . . .
C3 C 0.6715(3) 0.1755(3) 0.17560(18) 0.0252(9) Uani 1 1 d . . .
C4 C 0.6078(3) 0.0691(3) 0.18608(18) 0.0252(9) Uani 1 1 d . . .
C5 C 0.6572(3) 0.0439(3) 0.23150(18) 0.0236(9) Uani 1 1 d . . .
C6 C 0.7575(3) 0.1207(3) 0.26953(18) 0.0235(8) Uani 1 1 d . . .
C7 C 0.7646(3) 0.0821(3) 0.32307(18) 0.0247(9) Uani 1 1 d . . .
C8 C 0.7737(3) 0.1694(3) 0.36506(17) 0.0238(8) Uani 1 1 d . . .
C9 C 0.8341(3) 0.2758(3) 0.35951(17) 0.0236(8) Uani 1 1 d . . .
C10 C 0.8889(3) 0.3124(3) 0.31363(18) 0.0248(9) Uani 1 1 d . . .
C11 C 0.8796(3) 0.4154(3) 0.30875(18) 0.0255(9) Uani 1 1 d . . .
C12 C 0.8504(3) 0.4449(3) 0.26139(18) 0.0257(9) Uani 1 1 d . . .
C13 C 0.8201(3) 0.3738(3) 0.20746(18) 0.0248(9) Uani 1 1 d . . .
C14 C 0.7313(3) 0.3979(3) 0.17427(18) 0.0260(9) Uani 1 1 d . . .
C15 C 0.6443(3) 0.3236(3) 0.13578(18) 0.0267(9) Uani 1 1 d . . .
C16 C 0.6209(3) 0.2049(3) 0.12546(18) 0.0260(9) Uani 1 1 d . . .
C17 C 0.4944(3) 0.1462(3) 0.11349(17) 0.0263(9) Uani 1 1 d . . .
C18 C 0.4307(3) 0.0392(3) 0.12454(18) 0.0261(9) Uani 1 1 d . . .
C19 C 0.4859(3) 0.0003(3) 0.16181(17) 0.0248(9) Uani 1 1 d . . .
C20 C 0.4201(3) -0.0825(3) 0.18836(18) 0.0249(9) Uani 1 1 d . . .
C21 C 0.4744(3) -0.1018(3) 0.23734(18) 0.0242(9) Uani 1 1 d . . .
C22 C 0.5921(3) -0.0416(3) 0.25663(18) 0.0236(9) Uani 1 1 d . . .
C23 C 0.6492(3) -0.0174(3) 0.31091(18) 0.0243(9) Uani 1 1 d . . .
C24 C 0.5914(3) -0.0461(3) 0.34804(18) 0.0244(9) Uani 1 1 d . . .
C25 C 0.6284(3) 0.0261(3) 0.40276(17) 0.0234(8) Uani 1 1 d . . .
C26 C 0.6984(3) 0.1464(3) 0.39798(17) 0.0230(8) Uani 1 1 d . . .
C27 C 0.6771(3) 0.2282(3) 0.41837(17) 0.0240(9) Uani 1 1 d . . .
C28 C 0.7292(3) 0.3344(3) 0.40672(17) 0.0237(8) Uani 1 1 d . . .
C29 C 0.8146(3) 0.3580(3) 0.38147(17) 0.0229(8) Uani 1 1 d . . .
C30 C 0.8488(3) 0.4450(3) 0.35273(17) 0.0250(9) Uani 1 1 d . . .
C31 C 0.7974(3) 0.5092(3) 0.34917(18) 0.0259(9) Uani 1 1 d . . .
C32 C 0.7756(3) 0.5464(3) 0.30165(18) 0.0261(9) Uani 1 1 d . . .
C33 C 0.7980(3) 0.5119(3) 0.25788(19) 0.0276(9) Uani 1 1 d . . .
C34 C 0.7322(3) 0.5006(3) 0.20077(19) 0.0286(9) Uani 1 1 d . . .
C35 C 0.6120(3) 0.4760(3) 0.19992(19) 0.0274(9) Uani 1 1 d . . .
C36 C 0.5197(3) 0.3979(3) 0.15871(18) 0.0262(9) Uani 1 1 d . . .
C37 C 0.5370(3) 0.3321(3) 0.11507(18) 0.0274(9) Uani 1 1 d . . .
C38 C 0.4498(3) 0.2139(3) 0.10699(18) 0.0277(9) Uani 1 1 d . . .
C39 C 0.3343(3) 0.1807(3) 0.10665(18) 0.0279(9) Uani 1 1 d . . .
C40 C 0.2534(3) 0.0603(3) 0.08817(18) 0.0285(9) Uani 1 1 d . . .
C41 C 0.3133(3) -0.0015(3) 0.11278(18) 0.0274(9) Uani 1 1 d . . .
C42 C 0.2505(3) -0.0793(3) 0.13742(18) 0.0272(9) Uani 1 1 d . . .
C43 C 0.3018(3) -0.1210(3) 0.17552(18) 0.0269(9) Uani 1 1 d . . .
C44 C 0.2442(3) -0.1671(3) 0.21412(18) 0.0260(9) Uani 1 1 d . . .
C45 C 0.2975(3) -0.1782(3) 0.26187(18) 0.0245(9) Uani 1 1 d . . .
C46 C 0.4143(3) -0.1454(3) 0.27553(18) 0.0252(9) Uani 1 1 d . . .
C47 C 0.4739(3) -0.1125(3) 0.33029(19) 0.0260(9) Uani 1 1 d . . .
C48 C 0.4249(3) -0.0820(3) 0.36861(18) 0.0241(8) Uani 1 1 d . . .
C49 C 0.5139(3) 0.0050(3) 0.40822(18) 0.0240(8) Uani 1 1 d . . .
C50 C 0.4950(3) 0.0853(3) 0.42895(17) 0.0238(8) Uani 1 1 d . . .
C51 C 0.5851(3) 0.2039(3) 0.44626(17) 0.0233(8) Uani 1 1 d . . .
C52 C 0.5148(3) 0.2591(3) 0.42485(17) 0.0241(8) Uani 1 1 d . . .
C53 C 0.5565(3) 0.3546(3) 0.40347(17) 0.0235(8) Uani 1 1 d . . .
C54 C 0.6717(3) 0.4019(3) 0.40131(17) 0.0250(9) Uani 1 1 d . . .
C55 C 0.7072(3) 0.4854(3) 0.37404(17) 0.0248(9) Uani 1 1 d . . .
C56 C 0.6326(3) 0.5185(3) 0.34330(19) 0.0273(9) Uani 1 1 d . . .
C57 C 0.6820(3) 0.5751(3) 0.29881(19) 0.0282(9) Uani 1 1 d . . .
C58 C 0.5930(3) 0.5196(3) 0.24531(19) 0.0271(9) Uani 1 1 d . . .
C59 C 0.4829(3) 0.4888(3) 0.24572(19) 0.0277(9) Uani 1 1 d . . .
C60 C 0.3926(3) 0.4157(3) 0.20262(19) 0.0291(9) Uani 1 1 d . . .
C61 C 0.4073(3) 0.3624(3) 0.16005(19) 0.0285(9) Uani 1 1 d . . .
C62 C 0.3116(3) 0.2531(3) 0.13050(19) 0.0288(9) Uani 1 1 d . . .
C63 C 0.1935(3) 0.2159(3) 0.13662(19) 0.0302(10) Uani 1 1 d . . .
C64 C 0.1314(3) 0.0934(4) 0.13759(19) 0.0300(10) Uani 1 1 d . . .
C65 C 0.1587(3) 0.0231(3) 0.11575(18) 0.0280(9) Uani 1 1 d . . .
C66 C 0.1360(3) -0.0853(3) 0.13306(19) 0.0292(10) Uani 1 1 d . . .
C67 C 0.1142(3) -0.0893(3) 0.18751(18) 0.0283(9) Uani 1 1 d . . .
C68 C 0.1518(3) -0.1469(3) 0.22003(19) 0.0265(9) Uani 1 1 d . . .
C69 C 0.1541(3) -0.1421(3) 0.27434(18) 0.0261(9) Uani 1 1 d . . .
C70 C 0.2339(3) -0.1794(3) 0.30404(19) 0.0272(9) Uani 1 1 d . . .
C71 C 0.3155(3) -0.0964(3) 0.35435(18) 0.0255(9) Uani 1 1 d . . .
C72 C 0.2964(3) -0.0149(3) 0.37738(18) 0.0259(9) Uani 1 1 d . . .
C73 C 0.3876(3) 0.0769(3) 0.41178(17) 0.0249(9) Uani 1 1 d . . .
C74 C 0.4021(3) 0.1866(3) 0.41134(18) 0.0256(9) Uani 1 1 d . . .
C75 C 0.3207(3) 0.2048(3) 0.37640(18) 0.0259(9) Uani 1 1 d . . .
C76 C 0.3575(3) 0.3017(3) 0.35541(18) 0.0274(9) Uani 1 1 d . . .
C77 C 0.4783(3) 0.3806(3) 0.37005(17) 0.0252(9) Uani 1 1 d . . .
C78 C 0.5203(3) 0.4652(3) 0.34057(18) 0.0259(9) Uani 1 1 d . . .
C79 C 0.4423(3) 0.4821(3) 0.29673(19) 0.0284(9) Uani 1 1 d . . .
C80 C 0.3272(3) 0.3827(3) 0.27658(19) 0.0287(10) Uani 1 1 d . . .
C81 C 0.2937(3) 0.3599(3) 0.22133(19) 0.0292(10) Uani 1 1 d . . .
C82 C 0.2031(3) 0.2615(3) 0.19296(19) 0.0290(9) Uani 1 1 d . . .
C83 C 0.1471(3) 0.1848(3) 0.22021(19) 0.0286(9) Uani 1 1 d . . .
C84 C 0.0751(3) 0.0722(4) 0.18327(19) 0.0311(10) Uani 1 1 d . . .
C85 C 0.0876(3) -0.0140(3) 0.21128(18) 0.0268(9) Uani 1 1 d . . .
C86 C 0.1036(3) -0.0002(3) 0.26626(19) 0.0275(9) Uani 1 1 d . . .
C87 C 0.1315(3) -0.0665(3) 0.29755(18) 0.0268(9) Uani 1 1 d . . .
C88 C 0.1899(3) -0.0067(3) 0.35593(18) 0.0271(9) Uani 1 1 d . . .
C89 C 0.2166(3) 0.1099(3) 0.34891(18) 0.0264(9) Uani 1 1 d . . .
C90 C 0.1548(3) 0.1073(3) 0.29996(18) 0.0278(9) Uani 1 1 d . . .
C91 C 0.1863(3) 0.2016(3) 0.27658(18) 0.0266(9) Uani 1 1 d . . .
C92 C 0.2838(3) 0.3015(3) 0.30596(18) 0.0267(9) Uani 1 1 d . . .
C93 C 0.8554(3) 0.0451(3) 0.33883(19) 0.0275(9) Uani 1 1 d . . .
C94 C 1.0147(3) 0.3377(3) 0.32677(19) 0.0259(9) Uani 1 1 d . . .
C95 C 0.9201(3) 0.4056(4) 0.1836(2) 0.0321(10) Uani 1 1 d . . .
C96 C 0.6566(3) 0.1714(4) 0.07699(19) 0.0301(10) Uani 1 1 d . . .
C97 C 0.6919(3) -0.0062(3) 0.44799(19) 0.0267(9) Uani 1 1 d . . .
C98 C 0.7944(4) 0.6034(3) 0.1772(2) 0.0315(10) Uani 1 1 d . . .
C99 C 0.5259(4) 0.3754(4) 0.0632(2) 0.0327(10) Uani 1 1 d . . .
C100 C 0.2121(4) 0.0305(4) 0.0256(2) 0.0339(10) Uani 1 1 d . . .
C101 C 0.6328(3) 0.2404(3) 0.50718(19) 0.0275(9) Uani 1 1 d . . .
C102 C 0.7317(4) 0.7012(3) 0.3093(2) 0.0333(10) Uani 1 1 d . . .
C103 C 0.1318(4) 0.2509(4) 0.0925(2) 0.0390(12) Uani 1 1 d . . .
C104 C 0.0396(3) -0.1852(4) 0.0922(2) 0.0323(10) Uani 1 1 d . . .
C105 C 0.1740(3) -0.2936(3) 0.3162(2) 0.0305(10) Uani 1 1 d . . .
C106 C 0.4246(4) 0.5784(4) 0.3168(2) 0.0348(11) Uani 1 1 d . . .
C107 C -0.0519(3) 0.0416(4) 0.16538(19) 0.0323(10) Uani 1 1 d . . .
C108 C 0.1131(3) -0.0450(3) 0.39293(19) 0.0300(10) Uani 1 1 d . . .
C109 C 0.5063(5) 0.7686(5) 0.1137(3) 0.0490(13) Uiso 1 1 d . . .
C110 C 0.4677(10) 0.6930(9) 0.1521(4) 0.046(2) Uiso 0.645(13) 1 d . . P
C111 C 0.3519(9) 0.6325(7) 0.1465(4) 0.041(2) Uiso 0.645(13) 1 d . . P
C112 C 0.2750(8) 0.6454(7) 0.1069(4) 0.039(2) Uiso 0.645(13) 1 d . . P
C113 C 0.3145(8) 0.7192(8) 0.0727(5) 0.042(2) Uiso 0.645(13) 1 d . . P
C114 C 0.4072(10) 0.7689(8) 0.0767(4) 0.040(2) Uiso 0.645(13) 1 d . . P
C115 C 0.6315(9) 0.8256(9) 0.1213(5) 0.057(3) Uiso 0.645(13) 1 d . . P
C116 C 0.1491(10) 0.5780(10) 0.1025(5) 0.070(3) Uiso 0.645(13) 1 d . . P
C09 C 0.4425(15) 0.7814(12) 0.0809(6) 0.029(3) Uiso 0.355(13) 1 d . . P
C010 C 0.5059(15) 0.7284(15) 0.1453(7) 0.042(4) Uiso 0.355(13) 1 d . . P
C011 C 0.4082(16) 0.6604(13) 0.1608(6) 0.035(3) Uiso 0.355(13) 1 d . . P
C012 C 0.3055(14) 0.6474(12) 0.1323(7) 0.038(4) Uiso 0.355(13) 1 d . . P
C013 C 0.3019(14) 0.7010(15) 0.0900(8) 0.040(4) Uiso 0.355(13) 1 d . . P
C015 C 0.6140(17) 0.8493(17) 0.0930(10) 0.063(5) Uiso 0.355(13) 1 d . . P
C016 C 0.1960(19) 0.5809(19) 0.1479(10) 0.075(7) Uiso 0.355(13) 1 d . . P
C117 C 0.4004(5) 1.4058(4) 0.4989(2) 0.0426(12) Uani 1 1 d . . .
C118 C 0.3969(5) 1.4815(4) 0.4685(2) 0.0456(13) Uani 1 1 d . . .
H118 H 0.3267 1.4703 0.4469 0.055 Uiso 1 1 calc R U .
C119 C 0.5042(5) 1.4257(4) 0.5306(2) 0.0451(13) Uani 1 1 d . . .
H119 H 0.5082 1.3751 0.5521 0.054 Uiso 1 1 calc R U .
C120 C 0.2948(5) 1.3048(5) 0.4992(3) 0.0560(16) Uani 1 1 d . . .
H12A H 0.2326 1.2935 0.4688 0.084 Uiso 1 1 calc R U .
H12B H 0.2760 1.3140 0.5326 0.084 Uiso 1 1 calc R U .
H12C H 0.3074 1.2416 0.4965 0.084 Uiso 1 1 calc R U .
C121 C 0.9854(4) 1.5913(4) 0.4912(2) 0.0431(13) Uani 1 1 d . . .
C122 C 0.9269(4) 1.5198(4) 0.5214(2) 0.0425(13) Uani 1 1 d . . .
H122 H 0.8757 1.5322 0.5359 0.051 Uiso 1 1 calc R U .
C123 C 0.9424(4) 1.4312(4) 0.5306(2) 0.0442(13) Uani 1 1 d . . .
H123 H 0.9031 1.3849 0.5521 0.053 Uiso 1 1 calc R U .
C124 C 0.9704(5) 1.6881(5) 0.4821(3) 0.0584(17) Uani 1 1 d . . .
H12D H 0.9091 1.6681 0.4495 0.088 Uiso 1 1 calc R U .
H12E H 1.0402 1.7464 0.4782 0.088 Uiso 1 1 calc R U .
H12F H 0.9519 1.7133 0.5126 0.088 Uiso 1 1 calc R U .
C125 C 0.0891(13) 0.4784(13) -0.0039(7) 0.041(4) Uiso 0.327(11) 1 d . . P
C126 C 0.0074(16) 0.4136(16) 0.0214(8) 0.054(5) Uiso 0.327(11) 1 d . . P
H126 H 0.0102 0.3543 0.0357 0.065 Uiso 0.327(11) 1 calc R U P
C127 C -0.0760(15) 0.4400(15) 0.0245(7) 0.048(4) Uiso 0.327(11) 1 d . . P
H127 H -0.1286 0.3978 0.0424 0.058 Uiso 0.327(11) 1 calc R U P
C128 C 0.1859(17) 0.4595(17) -0.0052(8) 0.058(5) Uiso 0.327(11) 1 d . . P
H12G H 0.2102 0.4814 -0.0369 0.087 Uiso 0.327(11) 1 calc R U P
H12H H 0.1630 0.3821 -0.0066 0.087 Uiso 0.327(11) 1 calc R U P
H12I H 0.2483 0.5025 0.0270 0.087 Uiso 0.327(11) 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 C1 C2 118.3(4) . .
C6 C1 C10 115.4(4) . .
C2 C1 C10 124.0(4) . .
C3 C2 C1 121.4(4) . .
C3 C2 C13 118.6(4) . .
C1 C2 C13 119.3(3) . .
C2 C3 C4 120.1(4) . .
C2 C3 C16 121.5(4) . .
C4 C3 C16 117.9(3) . .
C5 C4 C3 116.5(4) . .
C5 C4 C19 117.5(4) . .
C3 C4 C19 123.6(4) . .
C4 C5 C6 123.2(4) . .
C4 C5 C22 122.2(3) . .
C6 C5 C22 109.4(4) . .
C1 C6 C5 119.8(4) . .
C1 C6 C7 126.2(4) . .
C5 C6 C7 109.5(3) . .
C23 C7 C8 109.3(3) . .
C23 C7 C6 101.0(3) . .
C8 C7 C6 107.9(3) . .
C23 C7 C93 108.4(3) . .
C8 C7 C93 115.0(3) . .
C6 C7 C93 114.3(3) . .
C9 C8 C26 118.3(3) . .
C9 C8 C7 116.1(4) . .
C26 C8 C7 122.9(3) . .
C8 C9 C29 120.7(4) . .
C8 C9 C10 125.5(3) . .
C29 C9 C10 109.4(4) . .
C11 C10 C1 107.9(3) . .
C11 C10 C9 100.8(3) . .
C1 C10 C9 107.6(3) . .
C11 C10 C94 110.9(3) . .
C1 C10 C94 114.6(3) . .
C9 C10 C94 114.1(4) . .
C12 C11 C30 119.0(4) . .
C12 C11 C10 124.6(4) . .
C30 C11 C10 109.6(4) . .
C11 C12 C33 120.3(4) . .
C11 C12 C13 122.3(4) . .
C33 C12 C13 111.6(4) . .
C12 C13 C14 100.5(3) . .
C12 C13 C95 113.4(3) . .
C14 C13 C95 111.0(4) . .
C12 C13 C2 108.3(4) . .
C14 C13 C2 111.8(3) . .
C95 C13 C2 111.4(3) . .
C15 C14 C13 122.1(4) . .
C15 C14 C34 122.1(4) . .
C13 C14 C34 113.2(3) . .
C14 C15 C37 122.3(4) . .
C14 C15 C16 121.5(4) . .
C37 C15 C16 111.5(3) . .
C17 C16 C3 109.0(4) . .
C17 C16 C15 100.1(3) . .
C3 C16 C15 111.4(3) . .
C17 C16 C96 110.0(3) . .
C3 C16 C96 110.0(3) . .
C15 C16 C96 115.7(4) . .
C38 C17 C18 120.7(4) . .
C38 C17 C16 112.6(4) . .
C18 C17 C16 123.8(4) . .
C19 C18 C41 120.8(4) . .
C19 C18 C17 118.9(3) . .
C41 C18 C17 116.1(4) . .
C18 C19 C20 118.6(3) . .
C18 C19 C4 117.8(4) . .
C20 C19 C4 120.0(4) . .
C43 C20 C21 118.3(4) . .
C43 C20 C19 118.7(4) . .
C21 C20 C19 120.3(3) . .
C22 C21 C46 116.9(4) . .
C22 C21 C20 117.9(4) . .
C46 C21 C20 120.9(3) . .
C23 C22 C21 122.4(4) . .
C23 C22 C5 108.7(3) . .
C21 C22 C5 121.6(4) . .
C24 C23 C22 120.7(4) . .
C24 C23 C7 122.6(4) . .
C22 C23 C7 110.6(4) . .
C23 C24 C47 118.6(4) . .
C23 C24 C25 123.3(3) . .
C47 C24 C25 111.6(3) . .
C49 C25 C24 99.6(3) . .
C49 C25 C97 112.4(3) . .
C24 C25 C97 113.5(3) . .
C49 C25 C26 110.2(3) . .
C24 C25 C26 108.2(3) . .
C97 C25 C26 112.2(3) . .
C27 C26 C8 120.2(4) . .
C27 C26 C25 121.2(3) . .
C8 C26 C25 118.0(3) . .
C26 C27 C28 120.7(4) . .
C26 C27 C51 122.2(4) . .
C28 C27 C51 116.4(3) . .
C29 C28 C27 117.0(3) . .
C29 C28 C54 117.4(4) . .
C27 C28 C54 121.7(3) . .
C28 C29 C9 121.8(4) . .
C28 C29 C30 122.5(4) . .
C9 C29 C30 109.0(4) . .
C31 C30 C11 120.4(4) . .
C31 C30 C29 119.8(4) . .
C11 C30 C29 109.8(3) . .
C30 C31 C32 120.2(4) . .
C30 C31 C55 118.9(4) . .
C32 C31 C55 110.2(4) . .
C33 C32 C31 119.6(4) . .
C33 C32 C57 123.8(4) . .
C31 C32 C57 110.2(4) . .
C32 C33 C12 120.1(4) . .
C32 C33 C34 123.1(4) . .
C12 C33 C34 112.4(4) . .
C33 C34 C35 108.9(4) . .
C33 C34 C14 99.2(3) . .
C35 C34 C14 110.3(3) . .
C33 C34 C98 111.2(3) . .
C35 C34 C98 113.0(4) . .
C14 C34 C98 113.3(4) . .
C36 C35 C58 119.3(4) . .
C36 C35 C34 120.3(4) . .
C58 C35 C34 119.7(4) . .
C35 C36 C61 122.0(4) . .
C35 C36 C37 120.4(3) . .
C61 C36 C37 116.6(3) . .
C38 C37 C99 111.1(4) . .
C38 C37 C15 99.9(3) . .
C99 C37 C15 116.0(4) . .
C38 C37 C36 107.9(3) . .
C99 C37 C36 110.1(4) . .
C15 C37 C36 111.2(3) . .
C17 C38 C39 122.2(4) . .
C17 C38 C37 113.5(4) . .
C39 C38 C37 122.4(4) . .
C62 C39 C38 118.7(4) . .
C62 C39 C40 124.8(4) . .
C38 C39 C40 115.5(3) . .
C39 C40 C41 107.8(3) . .
C39 C40 C65 111.4(3) . .
C41 C40 C65 99.1(4) . .
C39 C40 C100 110.2(4) . .
C41 C40 C100 112.9(3) . .
C65 C40 C100 114.8(3) . .
C42 C41 C18 121.1(4) . .
C42 C41 C40 112.5(4) . .
C18 C41 C40 123.3(4) . .
C41 C42 C43 120.5(4) . .
C41 C42 C66 112.1(4) . .
C43 C42 C66 124.5(4) . .
C42 C43 C20 120.2(4) . .
C42 C43 C44 116.9(4) . .
C20 C43 C44 118.6(4) . .
C45 C44 C43 122.6(4) . .
C45 C44 C68 109.9(4) . .
C43 C44 C68 119.1(4) . .
C44 C45 C46 120.9(4) . .
C44 C45 C70 110.7(3) . .
C46 C45 C70 123.2(4) . .
C47 C46 C45 117.4(4) . .
C47 C46 C21 118.6(3) . .
C45 C46 C21 118.2(4) . .
C24 C47 C46 121.9(4) . .
C24 C47 C48 108.2(3) . .
C46 C47 C48 119.2(4) . .
C71 C48 C49 122.7(3) . .
C71 C48 C47 122.8(4) . .
C49 C48 C47 107.5(3) . .
C50 C49 C48 118.3(4) . .
C50 C49 C25 122.9(3) . .
C48 C49 C25 112.0(3) . .
C49 C50 C73 119.6(4) . .
C49 C50 C51 123.0(3) . .
C73 C50 C51 110.6(3) . .
C50 C51 C27 111.0(3) . .
C50 C51 C101 113.0(4) . .
C27 C51 C101 112.4(3) . .
C50 C51 C52 99.9(3) . .
C27 C51 C52 110.4(4) . .
C101 C51 C52 109.5(3) . .
C74 C52 C53 121.6(4) . .
C74 C52 C51 110.7(4) . .
C53 C52 C51 123.8(3) . .
C52 C53 C77 119.1(3) . .
C52 C53 C54 117.5(4) . .
C77 C53 C54 120.3(4) . .
C55 C54 C53 117.3(4) . .
C55 C54 C28 118.7(4) . .
C53 C54 C28 118.8(4) . .
C54 C55 C56 122.8(4) . .
C54 C55 C31 122.7(4) . .
C56 C55 C31 107.1(4) . .
C78 C56 C55 119.5(4) . .
C78 C56 C57 125.1(4) . .
C55 C56 C57 109.8(3) . .
C32 C57 C58 109.8(3) . .
C32 C57 C102 109.8(3) . .
C58 C57 C102 112.6(4) . .
C32 C57 C56 100.4(4) . .
C58 C57 C56 108.5(3) . .
C102 C57 C56 115.0(3) . .
C59 C58 C35 118.9(4) . .
C59 C58 C57 115.9(4) . .
C35 C58 C57 123.4(4) . .
C58 C59 C60 120.5(4) . .
C58 C59 C79 124.8(4) . .
C60 C59 C79 108.8(4) . .
C59 C60 C61 122.2(4) . .
C59 C60 C81 109.0(4) . .
C61 C60 C81 120.2(4) . .
C60 C61 C36 116.5(4) . .
C60 C61 C62 117.7(4) . .
C36 C61 C62 122.7(4) . .
C39 C62 C61 119.0(4) . .
C39 C62 C63 119.4(4) . .
C61 C62 C63 120.4(4) . .
C82 C63 C103 114.7(4) . .
C82 C63 C62 109.1(3) . .
C103 C63 C62 107.3(4) . .
C82 C63 C64 99.1(4) . .
C103 C63 C64 114.1(4) . .
C62 C63 C64 112.5(3) . .
C65 C64 C63 121.7(4) . .
C65 C64 C84 122.5(4) . .
C63 C64 C84 111.5(3) . .
C64 C65 C66 123.6(4) . .
C64 C65 C40 121.8(4) . .
C66 C65 C40 110.6(3) . .
C67 C66 C65 112.5(3) . .
C67 C66 C42 109.3(4) . .
C65 C66 C42 99.5(3) . .
C67 C66 C104 109.5(3) . .
C65 C66 C104 113.6(4) . .
C42 C66 C104 112.1(3) . .
C68 C67 C85 118.3(4) . .
C68 C67 C66 117.6(4) . .
C85 C67 C66 121.6(4) . .
C67 C68 C69 123.2(4) . .
C67 C68 C44 122.2(4) . .
C69 C68 C44 106.9(4) . .
C87 C69 C68 117.8(4) . .
C87 C69 C70 124.0(4) . .
C68 C69 C70 111.2(3) . .
C69 C70 C71 110.9(3) . .
C69 C70 C105 113.6(3) . .
C71 C70 C105 111.4(4) . .
C69 C70 C45 99.5(4) . .
C71 C70 C45 109.7(3) . .
C105 C70 C45 111.0(3) . .
C48 C71 C72 118.0(4) . .
C48 C71 C70 117.0(3) . .
C72 C71 C70 122.5(4) . .
C73 C72 C71 118.6(3) . .
C73 C72 C88 116.4(3) . .
C71 C72 C88 122.9(4) . .
C72 C73 C50 122.1(3) . .
C72 C73 C74 122.7(4) . .
C50 C73 C74 108.0(3) . .
C52 C74 C75 122.1(4) . .
C52 C74 C73 108.9(3) . .
C75 C74 C73 121.1(4) . .
C76 C75 C74 118.7(4) . .
C76 C75 C89 120.7(4) . .
C74 C75 C89 116.2(4) . .
C75 C76 C92 117.4(4) . .
C75 C76 C77 119.7(4) . .
C92 C76 C77 118.9(4) . .
C78 C77 C53 118.5(4) . .
C78 C77 C76 120.6(4) . .
C53 C77 C76 118.6(4) . .
C56 C78 C77 120.6(4) . .
C56 C78 C79 116.5(4) . .
C77 C78 C79 121.5(4) . .
C78 C79 C80 112.2(4) . .
C78 C79 C59 109.6(3) . .
C80 C79 C59 100.7(3) . .
C78 C79 C106 110.9(4) . .
C80 C79 C106 107.1(3) . .
C59 C79 C106 116.0(4) . .
C81 C80 C92 121.2(4) . .
C81 C80 C79 109.9(4) . .
C92 C80 C79 123.8(4) . .
C80 C81 C82 121.3(4) . .
C80 C81 C60 108.4(4) . .
C82 C81 C60 121.8(4) . .
C83 C82 C81 119.2(4) . .
C83 C82 C63 114.4(4) . .
C81 C82 C63 121.4(4) . .
C82 C83 C91 120.6(4) . .
C82 C83 C84 110.8(4) . .
C91 C83 C84 124.3(4) . .
C85 C84 C83 110.2(4) . .
C85 C84 C64 112.5(3) . .
C83 C84 C64 99.3(3) . .
C85 C84 C107 109.2(4) . .
C83 C84 C107 111.6(3) . .
C64 C84 C107 113.7(4) . .
C86 C85 C67 117.7(4) . .
C86 C85 C84 117.9(4) . .
C67 C85 C84 122.1(4) . .
C85 C86 C87 122.9(4) . .
C85 C86 C90 121.9(4) . .
C87 C86 C90 107.2(4) . .
C69 C87 C86 119.3(4) . .
C69 C87 C88 122.8(4) . .
C86 C87 C88 110.4(4) . .
C72 C88 C87 110.7(3) . .
C72 C88 C108 110.6(4) . .
C87 C88 C108 113.7(3) . .
C72 C88 C89 111.7(3) . .
C87 C88 C89 99.7(4) . .
C108 C88 C89 110.1(3) . .
C90 C89 C75 121.0(4) . .
C90 C89 C88 109.8(4) . .
C75 C89 C88 123.8(4) . .
C89 C90 C91 121.1(4) . .
C89 C90 C86 110.4(4) . .
C91 C90 C86 120.1(4) . .
C83 C91 C90 117.1(4) . .
C83 C91 C92 120.2(4) . .
C90 C91 C92 118.9(4) . .
C80 C92 C91 116.2(4) . .
C80 C92 C76 119.3(4) . .
C91 C92 C76 120.0(4) . .
F3 C93 F2 106.9(4) . .
F3 C93 F1 108.8(4) . .
F2 C93 F1 106.7(4) . .
F3 C93 C7 113.0(3) . .
F2 C93 C7 111.3(3) . .
F1 C93 C7 109.9(4) . .
F6 C94 F4 107.8(3) . .
F6 C94 F5 107.8(4) . .
F4 C94 F5 106.0(3) . .
F6 C94 C10 111.6(3) . .
F4 C94 C10 111.5(3) . .
F5 C94 C10 111.9(3) . .
F8 C95 F7 108.0(4) . .
F8 C95 F9 107.6(4) . .
F7 C95 F9 107.9(3) . .
F8 C95 C13 111.1(3) . .
F7 C95 C13 110.7(3) . .
F9 C95 C13 111.4(4) . .
F12 C96 F11 107.4(3) . .
F12 C96 F10 107.2(4) . .
F11 C96 F10 106.6(4) . .
F12 C96 C16 112.4(4) . .
F11 C96 C16 112.3(3) . .
F10 C96 C16 110.6(3) . .
F15 C97 F13 106.9(3) . .
F15 C97 F14 108.1(3) . .
F13 C97 F14 106.2(4) . .
F15 C97 C25 112.9(3) . .
F13 C97 C25 111.0(3) . .
F14 C97 C25 111.3(3) . .
F18 C98 F17 107.0(3) . .
F18 C98 F16 107.5(4) . .
F17 C98 F16 107.0(3) . .
F18 C98 C34 112.2(3) . .
F17 C98 C34 111.7(4) . .
F16 C98 C34 111.1(4) . .
F19 C99 F20 108.2(4) . .
F19 C99 F21 107.2(4) . .
F20 C99 F21 107.2(4) . .
F19 C99 C37 112.1(4) . .
F20 C99 C37 111.1(4) . .
F21 C99 C37 110.8(4) . .
F24 C100 F23 107.7(4) . .
F24 C100 F22 107.4(3) . .
F23 C100 F22 106.8(4) . .
F24 C100 C40 112.3(4) . .
F23 C100 C40 111.2(3) . .
F22 C100 C40 111.2(4) . .
F25 C101 F26 107.7(4) . .
F25 C101 F27 107.1(3) . .
F26 C101 F27 107.1(3) . .
F25 C101 C51 112.6(3) . .
F26 C101 C51 111.1(3) . .
F27 C101 C51 111.0(4) . .
F30 C102 F29 107.6(4) . .
F30 C102 F28 108.2(3) . .
F29 C102 F28 107.6(4) . .
F30 C102 C57 112.9(3) . .
F29 C102 C57 110.0(3) . .
F28 C102 C57 110.4(4) . .
F33 C103 F32 107.2(4) . .
F33 C103 F31 107.5(4) . .
F32 C103 F31 107.7(5) . .
F33 C103 C63 113.3(5) . .
F32 C103 C63 111.0(4) . .
F31 C103 C63 109.9(4) . .
F35 C104 F36 108.1(4) . .
F35 C104 F34 107.6(3) . .
F36 C104 F34 107.3(4) . .
F35 C104 C66 112.2(4) . .
F36 C104 C66 111.3(3) . .
F34 C104 C66 110.3(4) . .
F39 C105 F38 108.4(3) . .
F39 C105 F37 107.5(3) . .
F38 C105 F37 106.9(4) . .
F39 C105 C70 110.9(4) . .
F38 C105 C70 111.1(3) . .
F37 C105 C70 111.8(3) . .
F42 C106 F41 108.4(4) . .
F42 C106 F40 106.4(4) . .
F41 C106 F40 107.1(4) . .
F42 C106 C79 113.5(3) . .
F41 C106 C79 111.5(4) . .
F40 C106 C79 109.6(4) . .
F44 C107 F45 108.0(4) . .
F44 C107 F43 106.4(4) . .
F45 C107 F43 106.9(4) . .
F44 C107 C84 111.2(4) . .
F45 C107 C84 111.8(3) . .
F43 C107 C84 112.2(4) . .
F47 C108 F48 108.0(3) . .
F47 C108 F46 107.8(4) . .
F48 C108 F46 107.6(3) . .
F47 C108 C88 112.0(3) . .
F48 C108 C88 110.8(4) . .
F46 C108 C88 110.4(3) . .
C010 C109 C09 138.9(15) . .
C010 C109 C114 127.1(12) . .
C09 C109 C114 11.8(9) . .
C010 C109 C115 97.7(12) . .
C09 C109 C115 123.3(12) . .
C114 C109 C115 135.1(9) . .
C010 C109 C110 17.4(11) . .
C09 C109 C110 121.8(10) . .
C114 C109 C110 110.0(7) . .
C115 C109 C110 114.8(8) . .
C010 C109 C015 129.0(14) . .
C09 C109 C015 92.1(13) . .
C114 C109 C015 103.9(11) . .
C115 C109 C015 31.3(8) . .
C110 C109 C015 146.0(11) . .
C010 C110 C011 161(3) . .
C010 C110 C111 149(3) . .
C011 C110 C111 21.0(12) . .
C010 C110 C109 30(2) . .
C011 C110 C109 135.9(16) . .
C111 C110 C109 118.9(8) . .
C010 C110 C012 130(2) . .
C011 C110 C012 35.4(13) . .
C111 C110 C012 19.0(6) . .
C109 C110 C012 101.2(8) . .
C011 C111 C012 137(2) . .
C011 C111 C112 139.6(18) . .
C012 C111 C112 18.3(13) . .
C011 C111 C110 25.7(15) . .
C012 C111 C110 125.6(17) . .
C112 C111 C110 119.8(8) . .
C011 C111 C010 33.4(15) . .
C012 C111 C010 116.6(17) . .
C112 C111 C010 110.5(9) . .
C110 C111 C010 9.3(8) . .
C011 C111 C016 146.9(18) . .
C012 C111 C016 48.1(16) . .
C112 C111 C016 58.4(9) . .
C110 C111 C016 166.4(10) . .
C010 C111 C016 161.4(10) . .
C011 C111 C013 116.4(17) . .
C012 C111 C013 32.5(15) . .
C112 C111 C013 23.5(6) . .
C110 C111 C013 96.7(8) . .
C010 C111 C013 87.4(9) . .
C016 C111 C013 79.8(10) . .
C012 C112 C013 120(2) . .
C012 C112 C111 20.8(14) . .
C013 C112 C111 118.0(14) . .
C012 C112 C113 126.1(19) . .
C013 C112 C113 10.2(12) . .
C111 C112 C113 119.7(8) . .
C012 C112 C116 108.0(19) . .
C013 C112 C116 122.9(15) . .
C111 C112 C116 118.0(10) . .
C113 C112 C116 122.4(9) . .
C012 C112 C016 64.8(19) . .
C013 C112 C016 150.4(16) . .
C111 C112 C016 77.4(10) . .
C113 C112 C016 157.7(11) . .
C116 C112 C016 43.3(9) . .
C012 C112 C011 24.9(15) . .
C013 C112 C011 105.1(14) . .
C111 C112 C011 13.1(6) . .
C113 C112 C011 107.4(8) . .
C116 C112 C011 130.0(10) . .
C016 C112 C011 87.9(11) . .
C013 C113 C114 118(2) . .
C013 C113 C112 17(2) . .
C114 C113 C112 121.6(10) . .
C013 C113 C09 114(2) . .
C114 C113 C09 4.4(9) . .
C112 C113 C09 117.4(9) . .
C013 C113 C012 17(2) . .
C114 C113 C012 105.7(10) . .
C112 C113 C012 17.1(6) . .
C09 C113 C012 101.6(9) . .
C113 C114 C013 19.5(9) . .
C113 C114 C109 129.8(10) . .
C013 C114 C109 111.5(11) . .
C015 C115 C109 83.6(16) . .
C015 C115 C010 115.4(18) . .
C109 C115 C010 31.9(6) . .
C016 C116 C112 76.0(14) . .
C016 C116 C012 55.3(13) . .
C112 C116 C012 20.7(6) . .
C109 C09 C113 122.3(13) . .
C109 C09 C013 107.1(12) . .
C113 C09 C013 16.0(7) . .
C110 C010 C109 132(3) . .
C110 C010 C011 11.3(16) . .
C109 C010 C011 125.2(16) . .
C110 C010 C115 172(2) . .
C109 C010 C115 50.5(10) . .
C011 C010 C115 175.4(15) . .
C110 C010 C111 21.9(18) . .
C109 C010 C111 110.8(13) . .
C011 C010 C111 15.5(7) . .
C115 C010 C111 160.9(12) . .
C111 C011 C110 133(3) . .
C111 C011 C012 23.0(13) . .
C110 C011 C012 123.9(19) . .
C111 C011 C010 131(2) . .
C110 C011 C010 8.2(12) . .
C012 C011 C010 118.6(15) . .
C111 C011 C112 27.3(13) . .
C110 C011 C112 112.6(16) . .
C012 C011 C112 12.3(8) . .
C010 C011 C112 108.0(12) . .
C112 C012 C111 141(3) . .
C112 C012 C011 143(2) . .
C111 C012 C011 20.1(11) . .
C112 C012 C013 33.8(15) . .
C111 C012 C013 130(2) . .
C011 C012 C013 118.4(15) . .
C112 C012 C016 91(2) . .
C111 C012 C016 110(2) . .
C011 C012 C016 122.5(18) . .
C013 C012 C016 118.9(18) . .
C112 C012 C116 51.3(16) . .
C111 C012 C116 138.3(19) . .
C011 C012 C116 157.6(15) . .
C013 C012 C116 81.5(13) . .
C016 C012 C116 39.9(10) . .
C112 C012 C113 36.8(15) . .
C111 C012 C113 123.3(18) . .
C011 C012 C113 112.8(12) . .
C013 C012 C113 6.6(8) . .
C016 C012 C113 124.7(15) . .
C116 C012 C113 86.3(10) . .
C112 C012 C110 124(2) . .
C111 C012 C110 35.4(12) . .
C011 C012 C110 20.6(8) . .
C013 C012 C110 98.0(12) . .
C016 C012 C110 143.1(17) . .
C116 C012 C110 166.7(10) . .
C113 C012 C110 92.2(8) . .
C113 C013 C112 153(3) . .
C113 C013 C012 157(3) . .
C112 C013 C012 25.7(11) . .
C113 C013 C114 42.3(18) . .
C112 C013 C114 138.3(18) . .
C012 C013 C114 119.2(14) . .
C113 C013 C09 49(2) . .
C112 C013 C09 131.6(17) . .
C012 C013 C09 111.8(13) . .
C114 C013 C09 7.4(7) . .
C113 C013 C111 139(3) . .
C112 C013 C111 38.5(11) . .
C012 C013 C111 17.8(7) . .
C114 C013 C111 102.3(11) . .
C09 C013 C111 95.0(10) . .
C115 C015 C109 65.1(16) . .
C116 C016 C012 84.8(17) . .
C116 C016 C112 60.8(12) . .
C012 C016 C112 24.0(7) . .
C116 C016 C111 102.8(16) . .
C012 C016 C111 22.3(8) . .
C112 C016 C111 44.2(7) . .
C118 C117 C119 118.1(5) . .
C118 C117 C120 121.9(6) . .
C119 C117 C120 120.0(6) . .
C117 C118 C119 120.5(5) . 2_686
C117 C119 C118 121.4(6) . 2_686
C123 C121 C122 117.8(5) 2_786 .
C123 C121 C124 121.0(6) 2_786 .
C122 C121 C124 121.2(5) . .
C123 C122 C121 121.1(5) . .
C122 C123 C121 121.1(5) . 2_786
C127 C125 C126 116.7(16) 2_565 .
C127 C125 C128 122.6(16) 2_565 .
C126 C125 C128 120.7(17) . .
C127 C126 C125 117.9(18) . .
C125 C127 C126 125.5(18) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C93 1.321(5) .
F2 C93 1.313(6) .
F3 C93 1.311(5) .
F4 C94 1.329(5) .
F5 C94 1.331(5) .
F6 C94 1.328(5) .
F7 C95 1.331(5) .
F8 C95 1.327(5) .
F9 C95 1.335(6) .
F10 C96 1.337(5) .
F11 C96 1.329(6) .
F12 C96 1.322(5) .
F13 C97 1.338(5) .
F14 C97 1.339(5) .
F15 C97 1.324(4) .
F16 C98 1.339(5) .
F17 C98 1.332(5) .
F18 C98 1.332(6) .
F19 C99 1.328(5) .
F20 C99 1.332(5) .
F21 C99 1.337(5) .
F22 C100 1.343(5) .
F23 C100 1.328(6) .
F24 C100 1.320(5) .
F25 C101 1.332(5) .
F26 C101 1.337(5) .
F27 C101 1.344(5) .
F28 C102 1.336(6) .
F29 C102 1.328(6) .
F30 C102 1.328(5) .
F31 C103 1.338(6) .
F32 C103 1.330(6) .
F33 C103 1.326(5) .
F34 C104 1.346(6) .
F35 C104 1.319(6) .
F36 C104 1.332(5) .
F37 C105 1.340(5) .
F38 C105 1.330(5) .
F39 C105 1.326(5) .
F40 C106 1.344(6) .
F41 C106 1.331(6) .
F42 C106 1.329(5) .
F43 C107 1.327(6) .
F44 C107 1.303(6) .
F45 C107 1.304(5) .
F46 C108 1.340(5) .
F47 C108 1.319(5) .
F48 C108 1.332(5) .
C1 C6 1.392(6) .
C1 C2 1.414(6) .
C1 C10 1.532(5) .
C2 C3 1.399(6) .
C2 C13 1.551(6) .
C3 C4 1.435(6) .
C3 C16 1.522(7) .
C4 C5 1.387(6) .
C4 C19 1.473(5) .
C5 C6 1.406(5) .
C5 C22 1.443(6) .
C6 C7 1.535(7) .
C7 C23 1.521(5) .
C7 C8 1.528(5) .
C7 C93 1.555(5) .
C8 C9 1.381(6) .
C8 C26 1.439(5) .
C9 C29 1.411(5) .
C9 C10 1.555(6) .
C10 C11 1.521(6) .
C10 C94 1.567(5) .
C11 C12 1.368(7) .
C11 C30 1.410(6) .
C12 C33 1.423(6) .
C12 C13 1.525(6) .
C13 C14 1.528(6) .
C13 C95 1.543(6) .
C14 C15 1.320(6) .
C14 C34 1.549(5) .
C15 C37 1.531(6) .
C15 C16 1.538(6) .
C16 C17 1.510(5) .
C16 C96 1.574(6) .
C17 C38 1.352(6) .
C17 C18 1.447(6) .
C18 C19 1.399(6) .
C18 C41 1.413(5) .
C19 C20 1.450(6) .
C20 C43 1.426(5) .
C20 C21 1.447(6) .
C21 C22 1.405(5) .
C21 C46 1.435(6) .
C22 C23 1.398(6) .
C23 C24 1.362(6) .
C24 C47 1.408(5) .
C24 C25 1.531(6) .
C25 C49 1.523(5) .
C25 C97 1.536(6) .
C25 C26 1.554(5) .
C26 C27 1.406(5) .
C27 C28 1.424(6) .
C27 C51 1.527(5) .
C28 C29 1.405(5) .
C28 C54 1.486(5) .
C29 C30 1.429(6) .
C30 C31 1.377(6) .
C31 C32 1.406(7) .
C31 C55 1.454(6) .
C32 C33 1.363(6) .
C32 C57 1.514(6) .
C33 C34 1.525(7) .
C34 C35 1.538(6) .
C34 C98 1.563(6) .
C35 C36 1.402(6) .
C35 C58 1.428(6) .
C36 C61 1.418(5) .
C36 C37 1.545(6) .
C37 C38 1.512(6) .
C37 C99 1.529(7) .
C38 C39 1.451(5) .
C39 C62 1.344(6) .
C39 C40 1.512(6) .
C40 C41 1.533(6) .
C40 C65 1.541(6) .
C40 C100 1.566(7) .
C41 C42 1.362(6) .
C42 C43 1.410(7) .
C42 C66 1.533(5) .
C43 C44 1.435(6) .
C44 C45 1.362(6) .
C44 C68 1.470(5) .
C45 C46 1.422(5) .
C45 C70 1.554(6) .
C46 C47 1.411(6) .
C47 C48 1.467(5) .
C48 C71 1.397(5) .
C48 C49 1.411(5) .
C49 C50 1.370(5) .
C50 C73 1.407(5) .
C50 C51 1.519(5) .
C51 C101 1.535(6) .
C51 C52 1.541(6) .
C52 C74 1.371(5) .
C52 C53 1.411(6) .
C53 C77 1.436(6) .
C53 C54 1.446(5) .
C54 C55 1.369(6) .
C55 C56 1.435(6) .
C56 C78 1.374(5) .
C56 C57 1.564(7) .
C57 C58 1.520(6) .
C57 C102 1.558(6) .
C58 C59 1.391(6) .
C59 C60 1.396(6) .
C59 C79 1.551(6) .
C60 C61 1.401(6) .
C60 C81 1.455(6) .
C61 C62 1.503(6) .
C62 C63 1.531(6) .
C63 C82 1.518(6) .
C63 C103 1.527(7) .
C63 C64 1.541(6) .
C64 C65 1.341(6) .
C64 C84 1.542(7) .
C65 C66 1.532(6) .
C66 C67 1.519(7) .
C66 C104 1.539(5) .
C67 C68 1.390(6) .
C67 C85 1.415(5) .
C68 C69 1.410(6) .
C69 C87 1.374(5) .
C69 C70 1.518(6) .
C70 C71 1.520(6) .
C70 C105 1.532(6) .
C71 C72 1.410(5) .
C72 C73 1.392(5) .
C72 C88 1.522(6) .
C73 C74 1.462(6) .
C74 C75 1.420(6) .
C75 C76 1.419(6) .
C75 C89 1.432(5) .
C76 C92 1.461(6) .
C76 C77 1.472(5) .
C77 C78 1.430(6) .
C78 C79 1.506(6) .
C79 C80 1.514(6) .
C79 C106 1.556(5) .
C80 C81 1.383(7) .
C80 C92 1.400(7) .
C81 C82 1.386(6) .
C82 C83 1.367(7) .
C83 C91 1.417(6) .
C83 C84 1.538(6) .
C84 C85 1.513(7) .
C84 C107 1.562(5) .
C85 C86 1.392(6) .
C86 C87 1.406(7) .
C86 C90 1.460(5) .
C87 C88 1.535(6) .
C88 C108 1.540(6) .
C88 C89 1.541(6) .
C89 C90 1.364(6) .
C90 C91 1.423(6) .
C91 C92 1.438(5) .
C109 C010 1.03(2) .
C109 C09 1.177(17) .
C109 C114 1.502(13) .
C109 C115 1.508(12) .
C109 C110 1.513(13) .
C109 C015 1.65(2) .
C110 C010 0.612(18) .
C110 C011 0.838(16) .
C110 C111 1.406(14) .
C110 C012 1.97(2) .
C111 C011 0.693(15) .
C111 C012 0.788(17) .
C111 C112 1.399(13) .
C111 C010 1.96(2) .
C111 C016 1.96(3) .
C111 C013 1.98(2) .
C112 C012 0.697(17) .
C112 C013 0.90(2) .
C112 C113 1.417(15) .
C112 C116 1.538(15) .
C112 C016 1.71(3) .
C112 C011 1.979(19) .
C113 C013 0.56(2) .
C113 C114 1.128(15) .
C113 C09 1.54(2) .
C113 C012 1.91(2) .
C114 C013 1.48(2) .
C115 C015 0.86(2) .
C115 C010 1.94(2) .
C116 C016 1.21(3) .
C116 C012 1.87(2) .
C09 C013 1.84(3) .
C010 C011 1.43(2) .
C011 C012 1.38(2) .
C012 C013 1.39(3) .
C012 C016 1.55(3) .
C117 C118 1.383(8) .
C117 C119 1.387(8) .
C117 C120 1.513(8) .
C118 C119 1.397(8) 2_686
C119 C118 1.397(8) 2_686
C121 C123 1.394(7) 2_786
C121 C122 1.395(8) .
C121 C124 1.492(8) .
C122 C123 1.381(8) .
C123 C121 1.394(7) 2_786
C125 C127 1.37(2) 2_565
C125 C126 1.43(3) .
C125 C128 1.49(2) .
C126 C127 1.38(3) .
C127 C125 1.37(2) 2_565
