#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:19:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/65/4346592.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_4346592
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            'C112 H9.33 F48'
_chemical_formula_weight         2266.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.148(6)
_cell_angle_beta                 92.521(10)
_cell_angle_gamma                116.689(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4550(10)
_cell_length_b                   15.6700(10)
_cell_length_c                   21.929(2)
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      5
_cell_volume                     4283.7(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 0.898
_diffrn_measured_fraction_theta_max 0.781
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.87313
_diffrn_reflns_av_R_equivalents  0.3118
_diffrn_reflns_av_unetI/netI     0.1710
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.781
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54858
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        31.500
_diffrn_reflns_theta_max         35.579
_diffrn_reflns_theta_min         2.446
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       plate
_exptl_crystal_F_000             2227
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1446
_refine_ls_number_reflns         16590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.3093
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4699
_reflns_number_total             16590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01740_si_004.cif
_cod_data_source_block           F8P1P5
_cod_database_code               4346592
_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   0.996
_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_adp
_atom_site_refinement_flags_occupancy
F1 F 0.5916(3) 0.4995(4) 0.9824(2) 0.0764(17) Uani 1 1 d . .
F2 F 0.7344(3) 0.5023(4) 1.0154(2) 0.0703(16) Uani 1 1 d . .
F3 F 0.7150(3) 0.6318(4) 1.0447(2) 0.0772(17) Uani 1 1 d . .
F4 F 1.055(2) 0.7152(19) 1.0761(17) 0.078(9) Uani 0.35 1 d . P
F4A F 1.0714(8) 0.7611(10) 1.0818(8) 0.058(4) Uani 0.65 1 d U P
F5 F 0.9669(4) 0.8154(5) 1.0988(2) 0.0849(19) Uani 1 1 d . .
F6 F 0.9038(4) 0.6595(5) 1.0726(3) 0.096(2) Uani 1 1 d . .
F7 F 1.2735(3) 0.6771(4) 0.9632(2) 0.0757(18) Uani 1 1 d . .
F8 F 1.1343(3) 0.6211(4) 1.0068(2) 0.0752(17) Uani 1 1 d . .
F9 F 1.2455(3) 0.7753(4) 1.0345(2) 0.0788(18) Uani 1 1 d . .
F10 F 1.1706(3) 0.4674(4) 0.7943(3) 0.099(2) Uani 1 1 d . .
F11 F 1.0169(3) 0.3912(4) 0.8175(2) 0.0752(17) Uani 1 1 d . .
F12 F 1.1431(4) 0.5019(4) 0.8903(3) 0.098(2) Uani 1 1 d . .
F13 F 0.5407(3) 0.3006(4) 0.8260(2) 0.0828(18) Uani 1 1 d . .
F14 F 0.6879(3) 0.2983(4) 0.8258(3) 0.0818(18) Uani 1 1 d . .
F15 F 0.6481(3) 0.3536(4) 0.9133(3) 0.0808(17) Uani 1 1 d . .
F16 F 0.5574(3) 0.6611(4) 0.9807(2) 0.0708(17) Uani 1 1 d . .
F17 F 0.4325(3) 0.5713(4) 0.9032(2) 0.0755(17) Uani 1 1 d . .
F18 F 0.5015(3) 0.7290(4) 0.9237(2) 0.0767(18) Uani 1 1 d . .
F19 F 1.3929(3) 0.8850(4) 0.9582(2) 0.090(2) Uani 1 1 d . .
F20 F 1.4271(3) 0.9763(4) 0.8915(3) 0.0740(17) Uani 1 1 d . .
F21 F 1.4111(3) 0.8310(4) 0.8656(3) 0.089(2) Uani 1 1 d . .
F22 F 1.3418(3) 0.6437(4) 0.7903(3) 0.086(2) Uani 1 1 d . .
F23 F 1.2803(3) 0.5986(5) 0.6926(3) 0.101(2) Uani 1 1 d . .
F24 F 1.3776(3) 0.7507(4) 0.7371(3) 0.0851(19) Uani 1 1 d . .
F25 F 0.4179(3) 0.3891(4) 0.8402(3) 0.0709(16) Uani 1 1 d . .
F26 F 0.3520(3) 0.4539(4) 0.7861(2) 0.0687(16) Uani 1 1 d . .
F27 F 0.3904(3) 0.3418(4) 0.7384(2) 0.0672(16) Uani 1 1 d . .
F28 F 0.6236(3) 0.9525(4) 0.8458(2) 0.0665(16) Uani 1 1 d . .
F29 F 0.7665(3) 1.0216(4) 0.9121(2) 0.0683(16) Uani 1 1 d . .
F30 F 0.6262(3) 0.9068(4) 0.9312(2) 0.0686(16) Uani 1 1 d . .
F31 F 1.3703(3) 1.1154(4) 0.9345(2) 0.0821(18) Uani 1 1 d . .
F32 F 1.3730(3) 1.1338(4) 0.8402(3) 0.091(2) Uani 1 1 d . .
F33 F 1.2843(3) 1.1852(4) 0.9042(3) 0.0811(19) Uani 1 1 d . .
F34 F 0.6671(3) 0.3011(4) 0.5113(2) 0.0749(17) Uani 1 1 d . .
F35 F 0.8251(3) 0.3188(4) 0.5135(2) 0.0775(18) Uani 1 1 d . .
F36 F 0.7712(3) 0.3850(4) 0.4532(3) 0.0776(19) Uani 1 1 d . .
F37 F 0.3463(3) 0.4310(4) 0.6610(2) 0.0728(17) Uani 1 1 d . .
F38 F 0.3854(3) 0.4788(4) 0.5770(2) 0.0757(17) Uani 1 1 d . .
F39 F 0.3945(3) 0.3492(4) 0.5901(2) 0.080(2) Uani 1 1 d . .
F40 F 1.2664(4) 1.1084(4) 0.6870(3) 0.094(2) Uani 1 1 d . .
F41 F 1.1336(3) 1.1325(4) 0.6967(3) 0.0893(19) Uani 1 1 d . .
F42 F 1.2446(4) 1.1717(4) 0.7771(3) 0.0917(19) Uani 1 1 d . .
F43 F 0.9856(3) 0.6935(4) 0.4455(2) 0.0869(19) Uani 1 1 d . .
F44 F 0.8368(3) 0.6949(4) 0.4403(2) 0.0744(17) Uani 1 1 d . .
F45 F 0.8421(4) 0.5572(5) 0.4246(2) 0.0794(18) Uani 1 1 d . .
F46 F 0.4450(3) 0.6652(4) 0.5889(2) 0.0800(18) Uani 1 1 d . .
F47 F 0.5623(3) 0.7403(4) 0.5348(3) 0.0838(19) Uani 1 1 d . .
F48 F 0.5515(3) 0.8197(5) 0.6239(2) 0.0778(18) Uani 1 1 d . .
C1 C 0.9412(5) 0.6476(7) 0.9453(4) 0.060(3) Uani 1 1 d . .
C2 C 1.0202(5) 0.6365(7) 0.9122(4) 0.056(3) Uani 1 1 d . .
C3 C 0.9920(5) 0.5623(7) 0.8556(4) 0.054(3) Uani 1 1 d . .
C4 C 0.8841(5) 0.5001(7) 0.8276(4) 0.059(3) Uani 1 1 d . .
C5 C 0.8108(5) 0.5045(7) 0.8632(4) 0.053(3) Uani 1 1 d . .
C6 C 0.8365(5) 0.5754(7) 0.9195(4) 0.057(3) Uani 1 1 d . .
C7 C 0.7410(5) 0.5937(7) 0.9381(4) 0.052(3) Uani 1 1 d . .
C8 C 0.7745(5) 0.7022(7) 0.9427(4) 0.059(3) Uani 1 1 d . .
C9 C 0.8771(5) 0.7693(7) 0.9717(4) 0.051(3) Uani 1 1 d . .
C10 C 0.9616(5) 0.7414(7) 0.9914(4) 0.054(3) Uani 1 1 d . .
C11 C 1.0581(5) 0.8251(7) 0.9798(4) 0.055(3) Uani 1 1 d . .
C12 C 1.1389(5) 0.8159(7) 0.9539(4) 0.055(3) Uani 1 1 d . .
C13 C 1.1391(5) 0.7184(7) 0.9332(4) 0.055(3) Uani 1 1 d . .
C14 C 1.1948(5) 0.7301(8) 0.8747(4) 0.056(3) Uani 1 1 d . .
C15 C 1.1704(5) 0.6598(8) 0.8246(5) 0.061(3) Uani 1 1 d . .
C16 C 1.0768(5) 0.5583(7) 0.8164(4) 0.055(3) Uani 1 1 d . .
C17 C 1.0361(6) 0.5335(7) 0.7478(4) 0.060(3) Uani 1 1 d . .
C18 C 0.9285(5) 0.4711(6) 0.7196(4) 0.058(3) Uani 1 1 d . .
C19 C 0.8517(5) 0.4541(6) 0.7590(4) 0.055(3) Uani 1 1 d . .
C20 C 0.7466(5) 0.4297(6) 0.7300(4) 0.051(3) Uani 1 1 d . .
C21 C 0.6733(5) 0.4441(6) 0.7693(4) 0.056(3) Uani 1 1 d . .
C22 C 0.6936(5) 0.4542(7) 0.8401(4) 0.051(2) Uani 1 1 d . .
C23 C 0.6629(5) 0.5262(7) 0.8774(4) 0.056(3) Uani 1 1 d . .
C24 C 0.5982(5) 0.5547(7) 0.8532(4) 0.063(3) Uani 1 1 d . .
C25 C 0.6039(5) 0.6586(7) 0.8775(4) 0.054(3) Uani 1 1 d . .
C26 C 0.7149(5) 0.7353(7) 0.9086(4) 0.050(3) Uani 1 1 d . .
C27 C 0.7632(5) 0.8237(7) 0.8955(4) 0.048(3) Uani 1 1 d . .
C28 C 0.8740(5) 0.8908(7) 0.9158(4) 0.053(3) Uani 1 1 d . .
C29 C 0.9236(5) 0.8616(7) 0.9601(4) 0.048(2) Uani 1 1 d . .
C30 C 1.0357(5) 0.9005(7) 0.9684(4) 0.046(2) Uani 1 1 d . .
C31 C 1.0955(5) 0.9663(6) 0.9375(4) 0.049(2) Uani 1 1 d . .
C32 C 1.1832(5) 0.9593(7) 0.9146(4) 0.057(3) Uani 1 1 d . .
C33 C 1.2038(6) 0.8860(8) 0.9226(4) 0.056(3) Uani 1 1 d . .
C34 C 1.2544(5) 0.8390(7) 0.8744(4) 0.051(3) Uani 1 1 d . .
C35 C 1.2345(5) 0.8532(8) 0.8084(4) 0.056(3) Uani 1 1 d . .
C36 C 1.2127(5) 0.7797(8) 0.7549(4) 0.058(3) Uani 1 1 d . .
C37 C 1.2013(5) 0.6786(8) 0.7626(4) 0.061(3) Uani 1 1 d . .
C38 C 1.1040(5) 0.5952(7) 0.7176(4) 0.054(3) Uani 1 1 d . .
C39 C 1.0758(5) 0.6015(8) 0.6552(4) 0.055(3) Uani 1 1 d . .
C40 C 0.9788(6) 0.5222(7) 0.6227(4) 0.063(3) Uani 1 1 d . .
C41 C 0.9045(5) 0.4592(7) 0.6560(4) 0.058(3) Uani 1 1 d . .
C42 C 0.8039(5) 0.4313(7) 0.6267(4) 0.058(3) Uani 1 1 d . .
C43 C 0.7244(5) 0.4178(7) 0.6649(4) 0.057(3) Uani 1 1 d . .
C44 C 0.6406(5) 0.4315(7) 0.6409(4) 0.054(3) Uani 1 1 d . .
C45 C 0.5756(4) 0.4522(6) 0.6801(4) 0.051(3) Uani 1 1 d . .
C46 C 0.5927(5) 0.4592(6) 0.7444(4) 0.050(3) Uani 1 1 d . .
C47 C 0.5351(5) 0.5031(7) 0.7858(4) 0.054(3) Uani 1 1 d . .
C48 C 0.5405(5) 0.5922(7) 0.7637(5) 0.054(3) Uani 1 1 d . .
C49 C 0.5785(5) 0.6755(8) 0.8144(4) 0.053(3) Uani 1 1 d . .
C50 C 0.6254(5) 0.7681(7) 0.8041(4) 0.049(3) Uani 1 1 d . .
C51 C 0.7117(5) 0.8562(7) 0.8503(4) 0.052(3) Uani 1 1 d . .
C52 C 0.7832(5) 0.9036(6) 0.8044(4) 0.051(3) Uani 1 1 d . .
C53 C 0.8935(5) 0.9510(6) 0.8194(4) 0.053(3) Uani 1 1 d . .
C54 C 0.9398(5) 0.9594(6) 0.8800(4) 0.046(2) Uani 1 1 d . .
C55 C 1.0466(5) 0.9944(6) 0.8918(4) 0.053(3) Uani 1 1 d . .
C56 C 1.1088(5) 1.0158(7) 0.8427(4) 0.058(3) Uani 1 1 d . .
C57 C 1.2107(5) 1.0050(7) 0.8600(5) 0.063(3) Uani 1 1 d . .
C58 C 1.2239(5) 0.9387(8) 0.8036(4) 0.061(3) Uani 1 1 d . .
C59 C 1.1936(5) 0.9463(7) 0.7470(4) 0.056(3) Uani 1 1 d . .
C60 C 1.1756(5) 0.8716(8) 0.6919(4) 0.058(3) Uani 1 1 d . .
C61 C 1.1788(5) 0.7857(8) 0.6956(4) 0.058(3) Uani 1 1 d . .
C62 C 1.1170(5) 0.6947(8) 0.6410(4) 0.063(3) Uani 1 1 d . .
C63 C 1.0578(6) 0.7017(8) 0.5907(4) 0.065(3) Uani 1 1 d . .
C64 C 0.9595(5) 0.6170(8) 0.5561(4) 0.049(3) Uani 1 1 d . .
C65 C 0.9236(5) 0.5301(7) 0.5699(4) 0.052(3) Uani 1 1 d . .
C66 C 0.8056(5) 0.4578(7) 0.5643(4) 0.066(3) Uani 1 1 d . .
C67 C 0.7406(5) 0.5130(8) 0.5595(4) 0.054(3) Uani 1 1 d . .
C68 C 0.6523(5) 0.4806(7) 0.5899(4) 0.057(3) Uani 1 1 d . .
C69 C 0.5967(5) 0.5372(8) 0.6001(4) 0.053(3) Uani 1 1 d . .
C70 C 0.5276(5) 0.5069(7) 0.6511(4) 0.058(3) Uani 1 1 d . .
C71 C 0.5445(5) 0.5984(8) 0.7021(4) 0.055(3) Uani 1 1 d . .
C72 C 0.5918(6) 0.6930(8) 0.6899(4) 0.050(3) Uani 1 1 d . .
C73 C 0.6340(5) 0.7743(7) 0.7420(4) 0.051(3) Uani 1 1 d . .
C74 C 0.7329(5) 0.8638(7) 0.7433(4) 0.055(3) Uani 1 1 d . .
C75 C 0.7884(5) 0.8719(7) 0.6930(4) 0.052(3) Uani 1 1 d . .
C76 C 0.9000(5) 0.9246(6) 0.7039(4) 0.053(3) Uani 1 1 d . .
C77 C 0.9536(5) 0.9685(6) 0.7684(4) 0.056(3) Uani 1 1 d . .
C78 C 1.0657(5) 0.9995(7) 0.7836(4) 0.057(3) Uani 1 1 d . .
C79 C 1.1306(5) 1.0008(7) 0.7315(4) 0.057(3) Uani 1 1 d . .
C80 C 1.0638(5) 0.9311(7) 0.6686(4) 0.061(3) Uani 1 1 d . .
C81 C 1.1062(5) 0.8725(7) 0.6426(4) 0.056(3) Uani 1 1 d . .
C82 C 1.0499(6) 0.7896(8) 0.5941(4) 0.061(3) Uani 1 1 d . .
C83 C 0.9476(5) 0.7657(7) 0.5691(4) 0.058(3) Uani 1 1 d . .
C84 C 0.8909(5) 0.6575(7) 0.5299(4) 0.063(3) Uani 1 1 d . .
C85 C 0.7793(5) 0.6036(8) 0.5457(4) 0.064(3) Uani 1 1 d . .
C86 C 0.7290(5) 0.6638(7) 0.5633(4) 0.055(3) Uani 1 1 d . .
C87 C 0.6349(5) 0.6288(8) 0.5891(4) 0.053(3) Uani 1 1 d . .
C88 C 0.6224(5) 0.7119(7) 0.6276(4) 0.052(3) Uani 1 1 d . .
C89 C 0.7347(5) 0.7972(7) 0.6345(4) 0.058(3) Uani 1 1 d . .
C90 C 0.7875(5) 0.7692(7) 0.5911(4) 0.052(3) Uani 1 1 d . .
C91 C 0.8995(6) 0.8195(7) 0.5994(4) 0.059(3) Uani 1 1 d . .
C92 C 0.9567(5) 0.9024(7) 0.6546(4) 0.059(3) Uani 1 1 d . .
C93 C 0.6971(6) 0.5573(9) 0.9956(5) 0.070(3) Uani 1 1 d . .
C94 C 0.9737(6) 0.7408(9) 1.0617(4) 0.063(3) Uani 1 1 d . .
C95 C 1.1994(7) 0.6970(8) 0.9849(4) 0.063(3) Uani 1 1 d . .
C96 C 1.1040(6) 0.4811(7) 0.8331(5) 0.071(3) Uani 1 1 d . .
C97 C 0.6404(5) 0.3534(9) 0.8534(5) 0.072(3) Uani 1 1 d . .
C98 C 0.5226(5) 0.6549(8) 0.9229(4) 0.065(3) Uani 1 1 d . .
C99 C 1.3740(6) 0.8864(9) 0.8995(5) 0.063(3) Uani 1 1 d . .
C100 C 1.3017(6) 0.6671(8) 0.7462(5) 0.071(3) Uani 1 1 d . .
C101 C 0.4211(6) 0.4207(8) 0.7885(5) 0.062(3) Uani 1 1 d . .
C102 C 0.6818(5) 0.9339(8) 0.8843(4) 0.069(3) Uani 1 1 d . .
C103 C 1.3124(6) 1.1150(8) 0.8850(5) 0.074(3) Uani 1 1 d . .
C104 C 0.7686(6) 0.3660(8) 0.5097(5) 0.074(4) Uani 1 1 d . .
C105 C 0.4124(5) 0.4386(9) 0.6184(5) 0.073(3) Uani 1 1 d . .
C106 C 1.1947(6) 1.1037(8) 0.7238(4) 0.063(3) Uani 1 1 d . .
C107 C 0.8883(6) 0.6510(8) 0.4604(4) 0.061(3) Uani 1 1 d . .
C108 C 0.5458(6) 0.7338(9) 0.5929(5) 0.072(3) Uani 1 1 d . .
C01 C 0.875(3) 1.174(3) 0.700(2) 0.231(18) Uiso 0.5 1 d . P
C02 C 0.456(3) 1.066(3) 0.6306(18) 0.214(15) Uiso 0.5 1 d . P
C03 C 1.121(3) 1.018(4) 0.490(2) 0.28(2) Uiso 0.5 1 d . P
C04 C 0.668(3) 1.102(3) 0.704(2) 0.241(17) Uiso 0.5 1 d . P
C05 C 0.496(2) 1.040(3) 0.7153(17) 0.188(13) Uiso 0.5 1 d . P
C06 C 1.040(2) 1.033(2) 0.5186(17) 0.183(15) Uiso 0.5 1 d . P
C07 C 0.794(3) 1.172(3) 0.667(2) 0.215(16) Uiso 0.5 1 d . P
C08 C 0.788(3) 1.131(3) 0.7331(17) 0.180(13) Uiso 0.5 1 d . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
F4A F4 C94 67(3) .
F4 F4A C94 87(4) .
C6 C1 C2 115.4(7) .
C6 C1 C10 119.5(6) .
C2 C1 C10 122.9(7) .
C3 C2 C1 120.6(6) .
C3 C2 C13 119.0(7) .
C1 C2 C13 119.7(7) .
C2 C3 C4 121.0(7) .
C2 C3 C16 120.2(6) .
C4 C3 C16 117.9(7) .
C5 C4 C3 116.9(7) .
C5 C4 C19 118.9(6) .
C3 C4 C19 122.3(7) .
C4 C5 C6 122.5(7) .
C4 C5 C22 125.3(8) .
C6 C5 C22 110.3(7) .
C5 C6 C1 122.6(7) .
C5 C6 C7 112.9(6) .
C1 C6 C7 120.9(7) .
C8 C7 C93 115.3(8) .
C8 C7 C23 111.4(7) .
C93 C7 C23 109.9(7) .
C8 C7 C6 106.8(7) .
C93 C7 C6 114.6(8) .
C23 C7 C6 97.3(6) .
C9 C8 C26 119.1(9) .
C9 C8 C7 116.2(7) .
C26 C8 C7 123.5(7) .
C29 C9 C8 119.1(8) .
C29 C9 C10 110.2(6) .
C8 C9 C10 125.3(9) .
C1 C10 C11 108.9(7) .
C1 C10 C9 107.5(6) .
C11 C10 C9 100.4(8) .
C1 C10 C94 115.1(9) .
C11 C10 C94 109.6(6) .
C9 C10 C94 114.3(7) .
C12 C11 C30 117.8(9) .
C12 C11 C10 125.0(9) .
C30 C11 C10 110.7(6) .
C11 C12 C33 120.3(9) .
C11 C12 C13 122.7(9) .
C33 C12 C13 112.6(8) .
C12 C13 C14 101.9(8) .
C12 C13 C95 113.6(7) .
C14 C13 C95 111.4(6) .
C12 C13 C2 106.7(6) .
C14 C13 C2 109.9(6) .
C95 C13 C2 112.8(8) .
C15 C14 C34 122.1(9) .
C15 C14 C13 124.1(9) .
C34 C14 C13 110.8(8) .
C14 C15 C37 122.5(10) .
C14 C15 C16 121.7(9) .
C37 C15 C16 111.9(8) .
C17 C16 C15 100.6(8) .
C17 C16 C96 112.7(8) .
C15 C16 C96 114.7(6) .
C17 C16 C3 109.3(6) .
C15 C16 C3 112.4(7) .
C96 C16 C3 107.2(8) .
C38 C17 C18 120.8(8) .
C38 C17 C16 112.5(7) .
C18 C17 C16 124.7(9) .
C41 C18 C19 121.4(6) .
C41 C18 C17 116.7(9) .
C19 C18 C17 118.3(8) .
C18 C19 C20 116.8(7) .
C18 C19 C4 119.3(6) .
C20 C19 C4 118.8(7) .
C43 C20 C21 117.4(7) .
C43 C20 C19 120.4(7) .
C21 C20 C19 120.1(7) .
C46 C21 C20 120.9(8) .
C46 C21 C22 120.1(7) .
C20 C21 C22 118.6(7) .
C23 C22 C97 113.2(8) .
C23 C22 C5 101.6(6) .
C97 C22 C5 110.6(7) .
C23 C22 C21 111.2(7) .
C97 C22 C21 110.1(8) .
C5 C22 C21 109.9(7) .
C24 C23 C22 124.1(7) .
C24 C23 C7 119.0(8) .
C22 C23 C7 113.3(6) .
C23 C24 C47 121.8(9) .
C23 C24 C25 124.7(7) .
C47 C24 C25 110.7(7) .
C26 C25 C49 110.0(8) .
C26 C25 C98 111.7(6) .
C49 C25 C98 113.8(6) .
C26 C25 C24 110.2(6) .
C49 C25 C24 99.2(7) .
C98 C25 C24 111.3(8) .
C27 C26 C8 119.9(7) .
C27 C26 C25 122.0(7) .
C8 C26 C25 116.8(9) .
C26 C27 C28 123.0(8) .
C26 C27 C51 123.3(7) .
C28 C27 C51 113.1(9) .
C29 C28 C27 113.6(9) .
C29 C28 C54 119.0(6) .
C27 C28 C54 123.8(7) .
C9 C29 C30 110.0(7) .
C9 C29 C28 123.3(7) .
C30 C29 C28 119.2(9) .
C31 C30 C11 122.2(7) .
C31 C30 C29 121.3(8) .
C11 C30 C29 107.5(8) .
C30 C31 C32 118.9(9) .
C30 C31 C55 120.0(7) .
C32 C31 C55 108.7(8) .
C33 C32 C31 120.2(9) .
C33 C32 C57 123.0(9) .
C31 C32 C57 110.8(8) .
C32 C33 C12 120.4(8) .
C32 C33 C34 122.7(10) .
C12 C33 C34 110.1(9) .
C14 C34 C35 111.1(7) .
C14 C34 C33 101.5(7) .
C35 C34 C33 110.6(7) .
C14 C34 C99 112.7(8) .
C35 C34 C99 111.6(7) .
C33 C34 C99 108.7(6) .
C36 C35 C58 119.3(9) .
C36 C35 C34 120.9(9) .
C58 C35 C34 119.3(8) .
C35 C36 C61 121.2(10) .
C35 C36 C37 118.2(9) .
C61 C36 C37 119.2(9) .
C15 C37 C38 100.0(7) .
C15 C37 C36 112.8(8) .
C38 C37 C36 108.4(7) .
C15 C37 C100 114.7(8) .
C38 C37 C100 109.5(7) .
C36 C37 C100 110.8(8) .
C17 C38 C39 123.5(7) .
C17 C38 C37 112.4(8) .
C39 C38 C37 121.6(9) .
C40 C39 C62 121.3(8) .
C40 C39 C38 113.7(10) .
C62 C39 C38 120.0(8) .
C39 C40 C65 121.0(10) .
C39 C40 C41 120.8(8) .
C65 C40 C41 109.5(7) .
C18 C41 C42 122.9(8) .
C18 C41 C40 121.0(7) .
C42 C41 C40 107.8(8) .
C41 C42 C43 118.0(8) .
C41 C42 C66 111.8(8) .
C43 C42 C66 125.7(7) .
C20 C43 C42 120.4(6) .
C20 C43 C44 119.8(8) .
C42 C43 C44 115.2(8) .
C45 C44 C43 121.7(8) .
C45 C44 C68 109.7(7) .
C43 C44 C68 119.8(7) .
C46 C45 C44 119.5(7) .
C46 C45 C70 125.0(7) .
C44 C45 C70 110.1(8) .
C45 C46 C21 120.2(7) .
C45 C46 C47 116.1(7) .
C21 C46 C47 122.6(7) .
C46 C47 C48 108.3(8) .
C46 C47 C24 110.1(6) .
C48 C47 C24 101.0(7) .
C46 C47 C101 111.1(7) .
C48 C47 C101 115.9(6) .
C24 C47 C101 109.9(8) .
C71 C48 C49 122.3(10) .
C71 C48 C47 123.4(9) .
C49 C48 C47 110.5(9) .
C50 C49 C48 120.1(9) .
C50 C49 C25 121.1(8) .
C48 C49 C25 114.4(9) .
C49 C50 C73 117.5(8) .
C49 C50 C51 123.2(8) .
C73 C50 C51 111.9(8) .
C50 C51 C27 110.4(8) .
C50 C51 C102 115.4(6) .
C27 C51 C102 112.6(7) .
C50 C51 C52 99.6(7) .
C27 C51 C52 112.7(6) .
C102 C51 C52 105.4(8) .
C74 C52 C53 121.8(8) .
C74 C52 C51 111.5(7) .
C53 C52 C51 122.3(7) .
C52 C53 C54 118.9(8) .
C52 C53 C77 118.1(7) .
C54 C53 C77 121.5(6) .
C55 C54 C53 118.6(8) .
C55 C54 C28 117.9(7) .
C53 C54 C28 117.3(6) .
C54 C55 C56 120.9(7) .
C54 C55 C31 122.4(9) .
C56 C55 C31 109.6(7) .
C78 C56 C55 121.7(6) .
C78 C56 C57 123.5(8) .
C55 C56 C57 107.9(8) .
C32 C57 C58 113.1(9) .
C32 C57 C56 101.1(7) .
C58 C57 C56 109.5(7) .
C32 C57 C103 108.9(7) .
C58 C57 C103 113.9(8) .
C56 C57 C103 109.6(8) .
C59 C58 C35 120.1(8) .
C59 C58 C57 114.9(9) .
C35 C58 C57 122.0(9) .
C58 C59 C60 119.9(9) .
C58 C59 C79 128.5(8) .
C60 C59 C79 106.9(7) .
C61 C60 C59 121.1(9) .
C61 C60 C81 121.8(8) .
C59 C60 C81 110.0(8) .
C60 C61 C36 118.1(9) .
C60 C61 C62 117.2(8) .
C36 C61 C62 122.3(10) .
C39 C62 C63 116.3(8) .
C39 C62 C61 117.1(9) .
C63 C62 C61 118.6(10) .
C82 C63 C62 120.3(8) .
C82 C63 C64 108.8(7) .
C62 C63 C64 121.3(10) .
C65 C64 C63 121.0(8) .
C65 C64 C84 125.4(7) .
C63 C64 C84 107.7(9) .
C64 C65 C40 118.9(8) .
C64 C65 C66 123.5(8) .
C40 C65 C66 108.1(9) .
C42 C66 C104 110.4(9) .
C42 C66 C65 100.6(6) .
C104 C66 C65 112.5(7) .
C42 C66 C67 111.3(7) .
C104 C66 C67 111.9(6) .
C65 C66 C67 109.7(8) .
C85 C67 C68 119.7(8) .
C85 C67 C66 123.9(8) .
C68 C67 C66 113.3(9) .
C67 C68 C69 119.3(10) .
C67 C68 C44 124.8(7) .
C69 C68 C44 107.7(8) .
C87 C69 C68 122.0(8) .
C87 C69 C70 122.7(8) .
C68 C69 C70 109.1(9) .
C45 C70 C71 108.2(6) .
C45 C70 C69 100.9(6) .
C71 C70 C69 110.7(8) .
C45 C70 C105 112.7(8) .
C71 C70 C105 114.7(7) .
C69 C70 C105 108.7(7) .
C48 C71 C72 119.0(9) .
C48 C71 C70 118.5(10) .
C72 C71 C70 120.1(9) .
C73 C72 C71 116.8(9) .
C73 C72 C88 116.8(10) .
C71 C72 C88 124.6(9) .
C72 C73 C50 124.1(9) .
C72 C73 C74 121.4(8) .
C50 C73 C74 107.5(7) .
C52 C74 C75 121.3(7) .
C52 C74 C73 107.6(9) .
C75 C74 C73 122.4(7) .
C74 C75 C76 120.5(7) .
C74 C75 C89 116.1(7) .
C76 C75 C89 119.4(7) .
C75 C76 C77 118.4(8) .
C75 C76 C92 118.6(7) .
C77 C76 C92 118.9(6) .
C53 C77 C76 119.3(6) .
C53 C77 C78 116.4(7) .
C76 C77 C78 120.8(7) .
C56 C78 C77 120.4(8) .
C56 C78 C79 118.9(7) .
C77 C78 C79 120.3(7) .
C78 C79 C106 112.0(8) .
C78 C79 C80 112.2(6) .
C106 C79 C80 110.1(8) .
C78 C79 C59 105.3(8) .
C106 C79 C59 116.2(6) .
C80 C79 C59 100.5(7) .
C81 C80 C92 122.2(8) .
C81 C80 C79 110.1(7) .
C92 C80 C79 122.4(8) .
C80 C81 C82 121.2(7) .
C80 C81 C60 108.6(8) .
C82 C81 C60 120.0(9) .
C81 C82 C83 119.6(9) .
C81 C82 C63 121.4(8) .
C83 C82 C63 109.8(8) .
C91 C83 C82 119.5(8) .
C91 C83 C84 125.9(6) .
C82 C83 C84 109.3(8) .
C107 C84 C83 111.1(9) .
C107 C84 C64 113.8(7) .
C83 C84 C64 100.7(6) .
C107 C84 C85 111.2(6) .
C83 C84 C85 110.7(7) .
C64 C84 C85 108.9(9) .
C67 C85 C86 119.4(8) .
C67 C85 C84 122.7(9) .
C86 C85 C84 115.6(10) .
C87 C86 C85 121.6(10) .
C87 C86 C90 107.2(8) .
C85 C86 C90 122.4(7) .
C69 C87 C86 117.3(9) .
C69 C87 C88 124.5(9) .
C86 C87 C88 111.2(9) .
C87 C88 C72 110.7(9) .
C87 C88 C108 112.6(7) .
C72 C88 C108 111.2(7) .
C87 C88 C89 100.0(6) .
C72 C88 C89 112.6(6) .
C108 C88 C89 109.3(8) .
C90 C89 C75 122.1(7) .
C90 C89 C88 109.7(7) .
C75 C89 C88 122.7(8) .
C89 C90 C91 120.9(7) .
C89 C90 C86 109.4(8) .
C91 C90 C86 121.1(8) .
C83 C91 C90 116.4(8) .
C83 C91 C92 120.4(6) .
C90 C91 C92 118.7(8) .
C80 C92 C91 115.3(8) .
C80 C92 C76 120.5(7) .
C91 C92 C76 119.6(7) .
F3 C93 F2 107.2(7) .
F3 C93 F1 106.4(7) .
F2 C93 F1 105.1(9) .
F3 C93 C7 112.0(9) .
F2 C93 C7 114.5(8) .
F1 C93 C7 111.1(7) .
F6 C94 F5 107.9(8) .
F6 C94 F4A 112.6(11) .
F5 C94 F4A 101.4(9) .
F6 C94 F4 90.1(15) .
F5 C94 F4 122.0(14) .
F4A C94 F4 25.7(13) .
F6 C94 C10 112.8(8) .
F5 C94 C10 111.7(9) .
F4A C94 C10 109.9(10) .
F4 C94 C10 110.4(17) .
F7 C95 F9 107.4(6) .
F7 C95 F8 108.2(8) .
F9 C95 F8 106.6(8) .
F7 C95 C13 112.1(8) .
F9 C95 C13 110.4(8) .
F8 C95 C13 111.9(7) .
F12 C96 F11 109.9(9) .
F12 C96 F10 110.2(7) .
F11 C96 F10 103.3(7) .
F12 C96 C16 114.5(8) .
F11 C96 C16 109.4(6) .
F10 C96 C16 109.0(9) .
F15 C97 F13 109.9(8) .
F15 C97 F14 105.2(8) .
F13 C97 F14 104.1(8) .
F15 C97 C22 115.3(9) .
F13 C97 C22 112.8(8) .
F14 C97 C22 108.6(8) .
F16 C98 F18 108.8(7) .
F16 C98 F17 107.9(8) .
F18 C98 F17 107.3(6) .
F16 C98 C25 112.1(6) .
F18 C98 C25 109.3(8) .
F17 C98 C25 111.3(7) .
F19 C99 F20 111.5(8) .
F19 C99 F21 105.6(8) .
F20 C99 F21 106.6(8) .
F19 C99 C34 112.6(8) .
F20 C99 C34 112.4(8) .
F21 C99 C34 107.6(7) .
F22 C100 F23 107.6(9) .
F22 C100 F24 107.4(6) .
F23 C100 F24 105.1(9) .
F22 C100 C37 112.9(9) .
F23 C100 C37 111.8(6) .
F24 C100 C37 111.6(9) .
F26 C101 F25 108.7(7) .
F26 C101 F27 107.5(6) .
F25 C101 F27 107.5(9) .
F26 C101 C47 111.1(9) .
F25 C101 C47 112.0(6) .
F27 C101 C47 109.9(7) .
F28 C102 F29 106.5(8) .
F28 C102 F30 106.2(6) .
F29 C102 F30 105.5(7) .
F28 C102 C51 112.7(7) .
F29 C102 C51 112.6(6) .
F30 C102 C51 112.7(9) .
F33 C103 F32 111.6(9) .
F33 C103 F31 107.5(8) .
F32 C103 F31 106.8(7) .
F33 C103 C57 112.1(7) .
F32 C103 C57 110.0(8) .
F31 C103 C57 108.7(9) .
F36 C104 F35 107.8(7) .
F36 C104 F34 107.1(6) .
F35 C104 F34 106.9(9) .
F36 C104 C66 113.3(10) .
F35 C104 C66 112.0(7) .
F34 C104 C66 109.4(7) .
F39 C105 F38 109.8(8) .
F39 C105 F37 107.8(9) .
F38 C105 F37 104.9(7) .
F39 C105 C70 113.3(7) .
F38 C105 C70 110.2(9) .
F37 C105 C70 110.5(7) .
F42 C106 F40 106.7(7) .
F42 C106 F41 106.2(8) .
F40 C106 F41 106.7(8) .
F42 C106 C79 114.4(9) .
F40 C106 C79 112.0(8) .
F41 C106 C79 110.4(7) .
F44 C107 F45 106.7(6) .
F44 C107 F43 107.2(8) .
F45 C107 F43 105.6(7) .
F44 C107 C84 112.4(7) .
F45 C107 C84 112.7(9) .
F43 C107 C84 111.7(6) .
F47 C108 F48 106.8(10) .
F47 C108 F46 107.2(7) .
F48 C108 F46 105.5(7) .
F47 C108 C88 113.8(8) .
F48 C108 C88 110.6(7) .
F46 C108 C88 112.5(10) .
C07 C01 C08 75(3) .
C08 C04 C07 55(2) .
C06 C06 C03 100(4) 2_776
C01 C07 C08 55(3) .
C01 C07 C04 107(4) .
C08 C07 C04 53(2) .
C01 C08 C04 122(4) .
C01 C08 C07 50(2) .
C04 C08 C07 72(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C93 1.357(8) .
F2 C93 1.333(11) .
F3 C93 1.328(10) .
F4 F4A 0.63(3) .
F4 C94 1.45(3) .
F4A C94 1.331(14) .
F5 C94 1.322(10) .
F6 C94 1.301(11) .
F7 C95 1.324(9) .
F8 C95 1.343(11) .
F9 C95 1.331(9) .
F10 C96 1.371(10) .
F11 C96 1.362(10) .
F12 C96 1.264(11) .
F13 C97 1.328(8) .
F14 C97 1.389(10) .
F15 C97 1.312(11) .
F16 C98 1.311(9) .
F17 C98 1.333(9) .
F18 C98 1.324(10) .
F19 C99 1.311(11) .
F20 C99 1.323(12) .
F21 C99 1.332(9) .
F22 C100 1.303(11) .
F23 C100 1.331(9) .
F24 C100 1.342(12) .
F25 C101 1.324(10) .
F26 C101 1.321(9) .
F27 C101 1.350(10) .
F28 C102 1.330(9) .
F29 C102 1.353(9) .
F30 C102 1.354(10) .
F31 C103 1.339(10) .
F32 C103 1.337(11) .
F33 C103 1.331(11) .
F34 C104 1.366(10) .
F35 C104 1.335(10) .
F36 C104 1.330(11) .
F37 C105 1.350(10) .
F38 C105 1.344(12) .
F39 C105 1.307(11) .
F40 C106 1.327(10) .
F41 C106 1.327(9) .
F42 C106 1.317(9) .
F43 C107 1.348(9) .
F44 C107 1.335(10) .
F45 C107 1.344(10) .
F46 C108 1.352(10) .
F47 C108 1.322(11) .
F48 C108 1.340(10) .
C1 C6 1.418(10) .
C1 C2 1.434(10) .
C1 C10 1.494(11) .
C2 C3 1.407(10) .
C2 C13 1.585(10) .
C3 C4 1.434(9) .
C3 C16 1.546(11) .
C4 C5 1.361(11) .
C4 C19 1.475(11) .
C5 C6 1.381(10) .
C5 C22 1.519(9) .
C6 C7 1.584(9) .
C7 C8 1.524(12) .
C7 C93 1.539(12) .
C7 C23 1.538(10) .
C8 C9 1.394(9) .
C8 C26 1.440(11) .
C9 C29 1.381(12) .
C9 C10 1.544(10) .
C10 C11 1.504(12) .
C10 C94 1.547(12) .
C11 C12 1.372(10) .
C11 C30 1.423(11) .
C12 C33 1.418(12) .
C12 C13 1.501(11) .
C13 C14 1.544(12) .
C13 C95 1.579(11) .
C14 C15 1.286(11) .
C14 C34 1.530(13) .
C15 C37 1.497(12) .
C15 C16 1.522(12) .
C16 C17 1.494(12) .
C16 C96 1.534(12) .
C17 C38 1.346(13) .
C17 C18 1.432(9) .
C18 C41 1.375(12) .
C18 C19 1.403(11) .
C19 C20 1.467(8) .
C20 C43 1.403(11) .
C20 C21 1.458(10) .
C21 C46 1.400(10) .
C21 C22 1.528(12) .
C22 C23 1.494(11) .
C22 C97 1.515(13) .
C23 C24 1.337(11) .
C24 C47 1.545(10) .
C24 C25 1.567(12) .
C25 C26 1.520(9) .
C25 C49 1.522(12) .
C25 C98 1.562(11) .
C26 C27 1.345(12) .
C27 C28 1.448(9) .
C27 C51 1.511(12) .
C28 C29 1.443(11) .
C28 C54 1.476(12) .
C29 C30 1.438(9) .
C30 C31 1.346(11) .
C31 C32 1.425(11) .
C31 C55 1.450(11) .
C32 C33 1.351(12) .
C32 C57 1.503(12) .
C33 C34 1.554(11) .
C34 C35 1.543(12) .
C34 C99 1.560(9) .
C35 C36 1.370(11) .
C35 C58 1.439(12) .
C36 C61 1.406(12) .
C36 C37 1.563(13) .
C37 C38 1.531(10) .
C37 C100 1.587(10) .
C38 C39 1.445(12) .
C39 C40 1.412(11) .
C39 C62 1.418(12) .
C40 C65 1.434(12) .
C40 C41 1.443(13) .
C41 C42 1.396(8) .
C42 C43 1.418(11) .
C42 C66 1.510(13) .
C43 C44 1.419(10) .
C44 C45 1.398(10) .
C44 C68 1.459(12) .
C45 C46 1.393(11) .
C45 C70 1.531(12) .
C46 C47 1.520(10) .
C47 C48 1.542(12) .
C47 C101 1.587(12) .
C48 C71 1.375(12) .
C48 C49 1.391(11) .
C49 C50 1.372(12) .
C50 C73 1.393(11) .
C50 C51 1.496(10) .
C51 C102 1.532(12) .
C51 C52 1.532(12) .
C52 C74 1.367(10) .
C52 C53 1.410(9) .
C53 C54 1.415(11) .
C53 C77 1.442(11) .
C54 C55 1.377(8) .
C55 C56 1.430(11) .
C56 C78 1.335(11) .
C56 C57 1.594(9) .
C57 C58 1.517(11) .
C57 C103 1.639(12) .
C58 C59 1.343(12) .
C59 C60 1.414(11) .
C59 C79 1.572(11) .
C60 C61 1.387(12) .
C60 C81 1.448(11) .
C61 C62 1.519(12) .
C62 C63 1.420(12) .
C63 C82 1.420(12) .
C63 C64 1.464(11) .
C64 C65 1.330(12) .
C64 C84 1.544(12) .
C65 C66 1.548(11) .
C66 C104 1.523(12) .
C66 C67 1.549(12) .
C67 C85 1.379(12) .
C67 C68 1.402(11) .
C68 C69 1.434(11) .
C69 C87 1.368(12) .
C69 C70 1.540(12) .
C70 C71 1.534(11) .
C70 C105 1.551(9) .
C71 C72 1.418(12) .
C72 C73 1.389(11) .
C72 C88 1.502(12) .
C73 C74 1.479(12) .
C74 C75 1.387(11) .
C75 C76 1.424(9) .
C75 C89 1.443(10) .
C76 C77 1.445(10) .
C76 C92 1.462(10) .
C77 C78 1.467(9) .
C78 C79 1.506(11) .
C79 C106 1.508(13) .
C79 C80 1.526(10) .
C80 C81 1.363(10) .
C80 C92 1.403(9) .
C81 C82 1.370(11) .
C82 C83 1.404(9) .
C83 C91 1.402(10) .
C83 C84 1.536(12) .
C84 C107 1.505(12) .
C84 C85 1.545(11) .
C85 C86 1.433(11) .
C86 C87 1.415(11) .
C86 C90 1.446(11) .
C87 C88 1.483(11) .
C88 C108 1.516(12) .
C88 C89 1.546(11) .
C89 C90 1.367(10) .
C90 C91 1.430(10) .
C91 C92 1.456(10) .
C01 C07 1.34(5) .
C01 C08 1.44(5) .
C03 C06 1.45(5) .
C04 C08 1.65(4) .
C04 C07 1.97(6) .
C06 C06 1.25(5) 2_776
C07 C08 1.70(6) .
