#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:32:19 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707143.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_7707143
loop_
_publ_author_name
'Tamm, Nadezhda B.'
'Markov, Vitaliy Yu'
'Troyanov, Sergey I.'
_publ_section_title
;
 Trifluoromethyl derivatives of pentagon-fused C₆₀:
 ¹⁸⁰⁹C₆₀(CF₃)ₙ (n = 10, 12,
 14, 16).
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5765
_journal_page_last               5769
_journal_paper_doi               10.1039/d1dt00493j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C74 F42'
_chemical_formula_weight         1686.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1350(10)
_cell_length_b                   20.7930(10)
_cell_length_c                   25.050(2)
_cell_measurement_reflns_used    45000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      4
_cell_volume                     10487.6(11)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_molecular_graphics    fotoshopCS-6
_computing_publication_material  Word2007
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  Pilatus2M
_diffrn_measurement_method       HPC
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8266
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            158751
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        29.950
_diffrn_reflns_theta_max         36.953
_diffrn_reflns_theta_min         1.891
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_description       needle
_exptl_crystal_F_000             6576
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         15750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11676
_reflns_number_total             15750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00493j2.cif
_cod_data_source_block           60sbm4p8p2
_cod_depositor_comments
'Adding full bibliography for 7707141--7707143.cif.'
_cod_database_code               7707143
_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   0.989
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.52187(9) 0.50712(9) 0.22316(9) 0.0267(4) Uani 1 1 d . . . . .
F2 F 0.58624(9) 0.42369(8) 0.22608(8) 0.0234(4) Uani 1 1 d . . . . .
F3 F 0.54740(9) 0.46320(9) 0.29815(8) 0.0267(4) Uani 1 1 d . . . . .
F4 F 0.70167(10) 0.51804(9) 0.11427(8) 0.0265(4) Uani 1 1 d . . . . .
F5 F 0.60190(9) 0.50076(9) 0.14061(8) 0.0253(4) Uani 1 1 d . . . . .
F6 F 0.68002(9) 0.43210(8) 0.15810(8) 0.0243(4) Uani 1 1 d . . . . .
F7 F 0.60120(9) 0.82869(9) 0.14798(8) 0.0243(4) Uani 1 1 d . . . . .
F8 F 0.61914(9) 0.90803(8) 0.20244(8) 0.0218(4) Uani 1 1 d . . . . .
F9 F 0.69678(9) 0.87332(9) 0.15260(8) 0.0239(4) Uani 1 1 d . . . . .
F10 F 0.51942(9) 0.83251(8) 0.22834(7) 0.0215(4) Uani 1 1 d . . . . .
F11 F 0.55802(9) 0.89630(8) 0.28965(8) 0.0220(4) Uani 1 1 d . . . . .
F12 F 0.50908(8) 0.80830(9) 0.31085(8) 0.0226(4) Uani 1 1 d . . . . .
F13 F 0.48682(8) 0.71355(9) 0.37834(8) 0.0237(4) Uani 1 1 d . . . . .
F14 F 0.52922(9) 0.80049(8) 0.41138(8) 0.0230(4) Uani 1 1 d . . . . .
F15 F 0.53541(9) 0.71170(9) 0.45422(8) 0.0245(4) Uani 1 1 d . . . . .
F16 F 0.55008(9) 0.48957(8) 0.40406(9) 0.0273(4) Uani 1 1 d . . . . .
F17 F 0.49778(8) 0.55558(9) 0.35296(8) 0.0251(4) Uani 1 1 d . . . . .
F18 F 0.52562(9) 0.58465(9) 0.43205(8) 0.0262(4) Uani 1 1 d . . . . .
F19 F 0.88599(8) 0.61031(9) 0.10623(7) 0.0212(3) Uani 1 1 d . . . . .
F20 F 0.78327(9) 0.60689(8) 0.08290(7) 0.0200(3) Uani 1 1 d . . . . .
F21 F 0.83211(10) 0.52188(8) 0.11327(7) 0.0241(4) Uani 1 1 d . . . . .
F22 F 0.87519(9) 0.81364(8) 0.13897(7) 0.0204(3) Uani 1 1 d . . . . .
F23 F 0.83916(9) 0.72719(8) 0.10139(7) 0.0211(3) Uani 1 1 d . . . . .
F24 F 0.77632(9) 0.80987(9) 0.10602(7) 0.0234(4) Uani 1 1 d . . . . .
F25 F 0.65226(11) 0.69888(10) 0.53004(8) 0.0310(4) Uani 1 1 d . . . . .
F26 F 0.62966(9) 0.78994(9) 0.49333(8) 0.0255(4) Uani 1 1 d . . . . .
F27 F 0.72683(10) 0.77310(10) 0.52522(8) 0.0281(4) Uani 1 1 d . . . . .
F28 F 0.62826(10) 0.52045(11) 0.48820(9) 0.0336(6) Uani 0.970(4) 1 d . . P . .
F29 F 0.72966(11) 0.49213(10) 0.49645(9) 0.0339(5) Uani 1 1 d . . . . .
F30 F 0.69762(13) 0.58208(10) 0.52868(8) 0.0347(6) Uani 0.970(4) 1 d . . P . .
F30A F 0.644(2) 0.5795(19) 0.5222(15) 0.039(13) Uiso 0.061(9) 1 d . . P . .
F31 F 0.93352(9) 0.81985(9) 0.45615(8) 0.0280(4) Uani 1 1 d . . . . .
F32 F 0.85973(10) 0.88840(8) 0.43269(8) 0.0254(4) Uani 1 1 d . . . . .
F33 F 0.84286(11) 0.82852(10) 0.50125(8) 0.0296(4) Uani 1 1 d . . . . .
F34 F 0.95564(10) 0.61064(10) 0.49582(8) 0.0305(4) Uani 1 1 d . . . . .
F35 F 0.92939(10) 0.71025(10) 0.50717(8) 0.0290(4) Uani 1 1 d . . . . .
F36 F 0.86002(9) 0.63660(10) 0.52553(7) 0.0244(4) Uani 1 1 d . . . . .
F37 F 0.94875(10) 0.50020(10) 0.43871(9) 0.0309(4) Uani 1 1 d . . . . .
F38 F 0.88434(11) 0.42762(9) 0.40607(9) 0.0332(5) Uani 1 1 d . . . . .
F39 F 0.85871(11) 0.47479(11) 0.47956(8) 0.0351(5) Uani 1 1 d . . . . .
F40 F 1.03732(9) 0.68265(11) 0.35363(8) 0.0278(4) Uani 1 1 d . . . . .
F41 F 1.02706(9) 0.60983(10) 0.41336(9) 0.0287(4) Uani 1 1 d . . . . .
F42 F 1.01790(9) 0.71007(10) 0.43424(8) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.63169(13) 0.63197(13) 0.22554(11) 0.0152(5) Uani 1 1 d . . . . .
C2 C 0.62813(13) 0.69801(13) 0.22989(11) 0.0148(5) Uani 1 1 d . . . . .
C3 C 0.60384(12) 0.72576(12) 0.27711(11) 0.0147(5) Uani 1 1 d . . . . .
C4 C 0.59779(12) 0.68856(12) 0.32297(11) 0.0140(5) Uani 1 1 d . . . . .
C5 C 0.60139(13) 0.61978(12) 0.31823(12) 0.0150(5) Uani 1 1 d . . . . .
C6 C 0.61054(13) 0.59272(13) 0.26792(12) 0.0167(5) Uani 1 1 d . . . . .
C7 C 0.63173(13) 0.52360(12) 0.25629(12) 0.0164(5) Uani 1 1 d . . . . .
C8 C 0.68165(13) 0.53129(12) 0.20641(12) 0.0156(5) Uani 1 1 d . . . . .
C9 C 0.68334(13) 0.60339(12) 0.19587(11) 0.0147(5) Uani 1 1 d . . . . .
C10 C 0.73807(13) 0.63990(12) 0.18159(11) 0.0137(5) Uani 1 1 d . . . . .
C11 C 0.73443(13) 0.70960(12) 0.18595(11) 0.0141(5) Uani 1 1 d . . . . .
C12 C 0.67591(13) 0.73769(12) 0.20437(11) 0.0144(5) Uani 1 1 d . . . . .
C13 C 0.66677(13) 0.80653(12) 0.22522(11) 0.0140(5) Uani 1 1 d . . . . .
C14 C 0.61692(13) 0.79781(12) 0.27506(11) 0.0141(5) Uani 1 1 d . . . . .
C15 C 0.65939(13) 0.81258(12) 0.32311(11) 0.0146(5) Uani 1 1 d . . . . .
C16 C 0.65297(13) 0.77984(13) 0.37044(11) 0.0154(5) Uani 1 1 d . . . . .
C17 C 0.60593(13) 0.72178(12) 0.37770(11) 0.0147(5) Uani 1 1 d . . . . .
C18 C 0.64902(13) 0.67959(13) 0.41382(11) 0.0147(5) Uani 1 1 d . . . . .
C19 C 0.65206(13) 0.61559(13) 0.41035(11) 0.0154(5) Uani 1 1 d . . . . .
C20 C 0.61336(13) 0.57732(12) 0.36796(12) 0.0153(5) Uani 1 1 d . . . . .
C21 C 0.66566(13) 0.52584(12) 0.35334(12) 0.0159(5) Uani 1 1 d . . . . .
C22 C 0.67591(13) 0.50381(12) 0.30199(12) 0.0161(5) Uani 1 1 d . . . . .
C23 C 0.74147(14) 0.49128(12) 0.28378(12) 0.0168(5) Uani 1 1 d . . . . .
C24 C 0.74873(14) 0.51334(12) 0.22979(11) 0.0157(5) Uani 1 1 d . . . . .
C25 C 0.80473(13) 0.54516(12) 0.21488(11) 0.0149(5) Uani 1 1 d . . . . .
C26 C 0.80607(13) 0.60423(12) 0.17724(11) 0.0146(5) Uani 1 1 d . . . . .
C27 C 0.85902(13) 0.64528(12) 0.20485(11) 0.0132(5) Uani 1 1 d . . . . .
C28 C 0.85496(13) 0.71014(13) 0.20985(11) 0.0145(5) Uani 1 1 d . . . . .
C29 C 0.79831(13) 0.75102(12) 0.18729(11) 0.0135(5) Uani 1 1 d . . . . .
C30 C 0.79140(13) 0.80257(12) 0.23213(11) 0.0139(5) Uani 1 1 d . . . . .
C31 C 0.73202(13) 0.82486(12) 0.25097(11) 0.0144(5) Uani 1 1 d . . . . .
C32 C 0.72308(13) 0.83498(12) 0.30731(11) 0.0148(5) Uani 1 1 d . . . . .
C33 C 0.77663(13) 0.83001(12) 0.34256(11) 0.0147(5) Uani 1 1 d . . . . .
C34 C 0.76781(13) 0.80375(12) 0.39420(11) 0.0150(5) Uani 1 1 d . . . . .
C35 C 0.70715(13) 0.77691(12) 0.40603(11) 0.0157(5) Uani 1 1 d . . . . .
C36 C 0.70034(13) 0.72054(13) 0.44406(11) 0.0154(5) Uani 1 1 d . . . . .
C37 C 0.76582(13) 0.68547(13) 0.44538(11) 0.0147(5) Uani 1 1 d . . . . .
C38 C 0.76931(13) 0.61550(13) 0.44000(11) 0.0141(5) Uani 1 1 d . . . . .
C39 C 0.70788(13) 0.57505(13) 0.43448(11) 0.0156(5) Uani 1 1 d . . . . .
C40 C 0.71962(14) 0.52668(12) 0.39013(12) 0.0166(5) Uani 1 1 d . . . . .
C41 C 0.78285(14) 0.50874(12) 0.37448(12) 0.0165(5) Uani 1 1 d . . . . .
C42 C 0.79411(14) 0.49452(12) 0.31969(12) 0.0164(5) Uani 1 1 d . . . . .
C43 C 0.85550(13) 0.52259(12) 0.30280(11) 0.0150(5) Uani 1 1 d . . . . .
C44 C 0.85971(13) 0.54891(12) 0.25198(11) 0.0146(5) Uani 1 1 d . . . . .
C45 C 0.89259(12) 0.60890(12) 0.24517(11) 0.0139(5) Uani 1 1 d . . . . .
C46 C 0.92144(13) 0.63863(13) 0.28915(11) 0.0147(5) Uani 1 1 d . . . . .
C47 C 0.91765(12) 0.70664(13) 0.29379(11) 0.0144(5) Uani 1 1 d . . . . .
C48 C 0.88514(13) 0.74151(12) 0.25443(11) 0.0140(5) Uani 1 1 d . . . . .
C49 C 0.84595(13) 0.79596(12) 0.26868(11) 0.0142(5) Uani 1 1 d . . . . .
C50 C 0.84030(13) 0.81147(12) 0.32246(11) 0.0142(5) Uani 1 1 d . . . . .
C51 C 0.87396(13) 0.77463(13) 0.36318(11) 0.0150(5) Uani 1 1 d . . . . .
C52 C 0.83532(13) 0.77933(13) 0.41572(11) 0.0149(5) Uani 1 1 d . . . . .
C53 C 0.82580(13) 0.71137(13) 0.43594(11) 0.0147(5) Uani 1 1 d . . . . .
C54 C 0.87736(13) 0.65656(13) 0.43259(11) 0.0156(5) Uani 1 1 d . . . . .
C55 C 0.83165(13) 0.59742(13) 0.42743(11) 0.0148(5) Uani 1 1 d . . . . .
C56 C 0.84787(13) 0.53551(12) 0.39959(11) 0.0154(5) Uani 1 1 d . . . . .
C57 C 0.88611(13) 0.55382(13) 0.34829(11) 0.0158(5) Uani 1 1 d . . . . .
C58 C 0.91833(13) 0.61046(13) 0.34155(11) 0.0151(5) Uani 1 1 d . . . . .
C59 C 0.92785(13) 0.66378(13) 0.38403(11) 0.0148(5) Uani 1 1 d . . . . .
C60 C 0.91210(13) 0.72342(13) 0.34958(11) 0.0153(5) Uani 1 1 d . . . . .
C61 C 0.57099(14) 0.47882(13) 0.25049(13) 0.0201(5) Uani 1 1 d . . . . .
C62 C 0.66533(15) 0.49453(13) 0.15451(12) 0.0196(5) Uani 1 1 d . . . . .
C63 C 0.64544(14) 0.85439(12) 0.18120(12) 0.0159(5) Uani 1 1 d . . . . .
C64 C 0.55068(13) 0.83463(12) 0.27606(12) 0.0166(5) Uani 1 1 d . . . . .
C65 C 0.53802(14) 0.73733(13) 0.40582(13) 0.0194(5) Uani 1 1 d . . . . .
C66 C 0.54582(14) 0.55105(13) 0.38983(13) 0.0203(6) Uani 1 1 d . . . . .
C67 C 0.82709(14) 0.58561(13) 0.11854(11) 0.0172(5) Uani 1 1 d . . . . .
C68 C 0.82158(13) 0.77658(13) 0.13267(11) 0.0161(5) Uani 1 1 d . . . . .
C69 C 0.67684(15) 0.74547(14) 0.49932(12) 0.0211(6) Uani 1 1 d . . . . .
C70 C 0.69004(15) 0.54245(14) 0.48814(12) 0.0209(6) Uani 1 1 d . . . . .
C71 C 0.86795(15) 0.82933(13) 0.45268(12) 0.0196(5) Uani 1 1 d . . . . .
C72 C 0.90699(14) 0.65297(14) 0.49094(12) 0.0186(5) Uani 1 1 d . . . . .
C73 C 0.88520(15) 0.48409(14) 0.43183(12) 0.0202(6) Uani 1 1 d . . . . .
C74 C 1.00329(14) 0.66630(14) 0.39794(12) 0.0189(5) Uani 1 1 d . . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C70 F28 F30A 61.9(16) . . ?
F30A F30 C70 75(2) . . ?
F30 F30A C70 59.4(19) . . ?
F30 F30A F28 109(3) . . ?
C70 F30A F28 52.3(13) . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 C9 120.0(3) . . ?
C6 C1 C9 112.1(2) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 C12 120.5(3) . . ?
C3 C2 C12 112.1(2) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 C14 126.2(2) . . ?
C2 C3 C14 108.4(2) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 C17 118.4(2) . . ?
C5 C4 C17 120.9(2) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C20 118.5(2) . . ?
C4 C5 C20 120.6(2) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 126.1(3) . . ?
C1 C6 C7 108.5(2) . . ?
C22 C7 C6 106.1(2) . . ?
C22 C7 C61 112.0(2) . . ?
C6 C7 C61 111.4(2) . . ?
C22 C7 C8 104.4(2) . . ?
C6 C7 C8 103.2(2) . . ?
C61 C7 C8 118.7(2) . . ?
C24 C8 C9 106.8(2) . . ?
C24 C8 C62 113.1(2) . . ?
C9 C8 C62 110.3(2) . . ?
C24 C8 C7 103.4(2) . . ?
C9 C8 C7 104.2(2) . . ?
C62 C8 C7 118.1(2) . . ?
C10 C9 C1 119.5(2) . . ?
C10 C9 C8 127.0(2) . . ?
C1 C9 C8 107.9(2) . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 C26 117.1(2) . . ?
C11 C10 C26 121.5(2) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C29 117.5(2) . . ?
C10 C11 C29 120.9(2) . . ?
C11 C12 C2 118.6(2) . . ?
C11 C12 C13 127.2(2) . . ?
C2 C12 C13 107.9(2) . . ?
C31 C13 C12 106.0(2) . . ?
C31 C13 C63 112.5(2) . . ?
C12 C13 C63 113.0(2) . . ?
C31 C13 C14 103.8(2) . . ?
C12 C13 C14 103.5(2) . . ?
C63 C13 C14 116.9(2) . . ?
C15 C14 C3 105.8(2) . . ?
C15 C14 C64 112.2(2) . . ?
C3 C14 C64 109.8(2) . . ?
C15 C14 C13 104.0(2) . . ?
C3 C14 C13 104.2(2) . . ?
C64 C14 C13 119.8(2) . . ?
C16 C15 C32 119.2(2) . . ?
C16 C15 C14 122.3(2) . . ?
C32 C15 C14 110.9(2) . . ?
C15 C16 C35 119.6(2) . . ?
C15 C16 C17 123.1(2) . . ?
C35 C16 C17 111.5(2) . . ?
C18 C17 C4 109.2(2) . . ?
C18 C17 C16 99.8(2) . . ?
C4 C17 C16 108.1(2) . . ?
C18 C17 C65 110.3(2) . . ?
C4 C17 C65 113.4(2) . . ?
C16 C17 C65 115.2(2) . . ?
C19 C18 C17 124.0(2) . . ?
C19 C18 C36 123.6(2) . . ?
C17 C18 C36 110.8(2) . . ?
C18 C19 C39 123.9(2) . . ?
C18 C19 C20 122.5(2) . . ?
C39 C19 C20 111.1(2) . . ?
C19 C20 C21 100.2(2) . . ?
C19 C20 C5 109.9(2) . . ?
C21 C20 C5 108.1(2) . . ?
C19 C20 C66 112.3(2) . . ?
C21 C20 C66 115.7(2) . . ?
C5 C20 C66 110.3(2) . . ?
C22 C21 C40 119.5(2) . . ?
C22 C21 C20 123.5(2) . . ?
C40 C21 C20 111.0(2) . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 C7 121.9(2) . . ?
C23 C22 C7 110.8(2) . . ?
C42 C23 C22 119.4(3) . . ?
C42 C23 C24 121.1(3) . . ?
C22 C23 C24 109.8(2) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 C8 120.8(2) . . ?
C23 C24 C8 110.6(2) . . ?
C24 C25 C44 119.0(3) . . ?
C24 C25 C26 124.6(2) . . ?
C44 C25 C26 109.6(2) . . ?
C27 C26 C25 100.3(2) . . ?
C27 C26 C10 108.3(2) . . ?
C25 C26 C10 108.6(2) . . ?
C27 C26 C67 111.8(2) . . ?
C25 C26 C67 112.2(2) . . ?
C10 C26 C67 114.6(2) . . ?
C28 C27 C45 119.3(2) . . ?
C28 C27 C26 123.6(2) . . ?
C45 C27 C26 110.7(2) . . ?
C27 C28 C48 120.0(2) . . ?
C27 C28 C29 124.3(2) . . ?
C48 C28 C29 110.6(2) . . ?
C28 C29 C68 107.0(2) . . ?
C28 C29 C11 108.5(2) . . ?
C68 C29 C11 115.2(2) . . ?
C28 C29 C30 100.5(2) . . ?
C68 C29 C30 115.5(2) . . ?
C11 C29 C30 108.9(2) . . ?
C31 C30 C49 118.8(2) . . ?
C31 C30 C29 124.1(2) . . ?
C49 C30 C29 109.0(2) . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 C13 121.8(2) . . ?
C32 C31 C13 110.3(2) . . ?
C33 C32 C15 119.7(3) . . ?
C33 C32 C31 120.8(2) . . ?
C15 C32 C31 109.8(2) . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 C50 119.3(2) . . ?
C34 C33 C50 109.3(2) . . ?
C35 C34 C33 117.7(2) . . ?
C35 C34 C52 124.9(2) . . ?
C33 C34 C52 109.6(2) . . ?
C34 C35 C16 122.2(3) . . ?
C34 C35 C36 122.0(2) . . ?
C16 C35 C36 111.1(2) . . ?
C37 C36 C35 108.0(2) . . ?
C37 C36 C18 109.3(2) . . ?
C35 C36 C18 100.3(2) . . ?
C37 C36 C69 114.1(2) . . ?
C35 C36 C69 109.3(2) . . ?
C18 C36 C69 114.8(2) . . ?
C53 C37 C38 109.8(2) . . ?
C53 C37 C36 126.1(2) . . ?
C38 C37 C36 121.4(2) . . ?
C55 C38 C37 110.1(2) . . ?
C55 C38 C39 126.1(2) . . ?
C37 C38 C39 121.7(2) . . ?
C38 C39 C40 108.1(2) . . ?
C38 C39 C19 109.5(2) . . ?
C40 C39 C19 101.0(2) . . ?
C38 C39 C70 110.9(2) . . ?
C40 C39 C70 112.4(2) . . ?
C19 C39 C70 114.5(2) . . ?
C41 C40 C21 121.0(3) . . ?
C41 C40 C39 122.0(2) . . ?
C21 C40 C39 111.3(2) . . ?
C40 C41 C42 118.4(3) . . ?
C40 C41 C56 124.3(2) . . ?
C42 C41 C56 109.3(2) . . ?
C23 C42 C41 120.8(3) . . ?
C23 C42 C43 119.1(3) . . ?
C41 C42 C43 109.8(2) . . ?
C44 C43 C42 119.0(2) . . ?
C44 C43 C57 121.2(2) . . ?
C42 C43 C57 108.5(2) . . ?
C43 C44 C45 118.9(2) . . ?
C43 C44 C25 121.4(2) . . ?
C45 C44 C25 109.0(2) . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 C27 121.4(2) . . ?
C44 C45 C27 109.2(2) . . ?
C45 C46 C47 119.0(2) . . ?
C45 C46 C58 121.6(2) . . ?
C47 C46 C58 109.2(2) . . ?
C48 C47 C46 119.1(2) . . ?
C48 C47 C60 121.6(2) . . ?
C46 C47 C60 108.9(2) . . ?
C47 C48 C49 119.9(2) . . ?
C47 C48 C28 121.1(2) . . ?
C49 C48 C28 108.8(2) . . ?
C50 C49 C48 118.2(2) . . ?
C50 C49 C30 122.2(2) . . ?
C48 C49 C30 109.9(2) . . ?
C49 C50 C33 118.5(2) . . ?
C49 C50 C51 121.5(2) . . ?
C33 C50 C51 108.3(2) . . ?
C60 C51 C50 120.3(3) . . ?
C60 C51 C52 123.6(2) . . ?
C50 C51 C52 109.5(2) . . ?
C53 C52 C51 107.0(2) . . ?
C53 C52 C71 118.9(2) . . ?
C51 C52 C71 110.1(2) . . ?
C53 C52 C34 108.2(2) . . ?
C51 C52 C34 99.6(2) . . ?
C71 C52 C34 111.3(2) . . ?
C37 C53 C52 123.2(2) . . ?
C37 C53 C54 108.6(2) . . ?
C52 C53 C54 125.9(2) . . ?
C55 C54 C53 101.1(2) . . ?
C55 C54 C72 105.4(2) . . ?
C53 C54 C72 103.8(2) . . ?
C55 C54 C59 113.1(2) . . ?
C53 C54 C59 113.7(2) . . ?
C72 C54 C59 118.0(2) . . ?
C38 C55 C56 123.4(2) . . ?
C38 C55 C54 108.3(2) . . ?
C56 C55 C54 126.4(2) . . ?
C55 C56 C73 117.3(2) . . ?
C55 C56 C57 106.5(2) . . ?
C73 C56 C57 111.4(2) . . ?
C55 C56 C41 108.2(2) . . ?
C73 C56 C41 112.0(2) . . ?
C57 C56 C41 99.9(2) . . ?
C58 C57 C43 119.7(3) . . ?
C58 C57 C56 123.8(2) . . ?
C43 C57 C56 109.4(2) . . ?
C57 C58 C46 119.2(2) . . ?
C57 C58 C59 126.6(2) . . ?
C46 C58 C59 109.3(2) . . ?
C60 C59 C58 99.5(2) . . ?
C60 C59 C74 107.3(2) . . ?
C58 C59 C74 107.4(2) . . ?
C60 C59 C54 111.8(2) . . ?
C58 C59 C54 112.2(2) . . ?
C74 C59 C54 117.0(2) . . ?
C51 C60 C47 118.5(2) . . ?
C51 C60 C59 127.3(3) . . ?
C47 C60 C59 109.3(2) . . ?
F3 C61 F2 106.5(2) . . ?
F3 C61 F1 107.7(2) . . ?
F2 C61 F1 108.2(2) . . ?
F3 C61 C7 110.3(2) . . ?
F2 C61 C7 112.3(2) . . ?
F1 C61 C7 111.6(2) . . ?
F5 C62 F6 109.0(2) . . ?
F5 C62 F4 107.0(2) . . ?
F6 C62 F4 106.6(2) . . ?
F5 C62 C8 112.1(2) . . ?
F6 C62 C8 112.2(2) . . ?
F4 C62 C8 109.7(2) . . ?
F9 C63 F7 107.8(2) . . ?
F9 C63 F8 106.0(2) . . ?
F7 C63 F8 108.5(2) . . ?
F9 C63 C13 111.2(2) . . ?
F7 C63 C13 111.9(2) . . ?
F8 C63 C13 111.2(2) . . ?
F12 C64 F11 107.4(2) . . ?
F12 C64 F10 105.9(2) . . ?
F11 C64 F10 108.0(2) . . ?
F12 C64 C14 110.7(2) . . ?
F11 C64 C14 112.7(2) . . ?
F10 C64 C14 111.9(2) . . ?
F15 C65 F14 107.2(2) . . ?
F15 C65 F13 107.0(2) . . ?
F14 C65 F13 108.4(2) . . ?
F15 C65 C17 111.2(2) . . ?
F14 C65 C17 111.4(2) . . ?
F13 C65 C17 111.4(2) . . ?
F16 C66 F18 108.1(2) . . ?
F16 C66 F17 107.4(2) . . ?
F18 C66 F17 106.9(2) . . ?
F16 C66 C20 111.9(2) . . ?
F18 C66 C20 111.1(2) . . ?
F17 C66 C20 111.2(2) . . ?
F19 C67 F20 107.9(2) . . ?
F19 C67 F21 107.0(2) . . ?
F20 C67 F21 108.3(2) . . ?
F19 C67 C26 111.2(2) . . ?
F20 C67 C26 111.4(2) . . ?
F21 C67 C26 110.8(2) . . ?
F24 C68 F22 108.3(2) . . ?
F24 C68 F23 106.7(2) . . ?
F22 C68 F23 107.3(2) . . ?
F24 C68 C29 114.7(2) . . ?
F22 C68 C29 109.9(2) . . ?
F23 C68 C29 109.6(2) . . ?
F27 C69 F25 108.3(3) . . ?
F27 C69 F26 107.1(2) . . ?
F25 C69 F26 107.7(2) . . ?
F27 C69 C36 110.4(2) . . ?
F25 C69 C36 112.7(2) . . ?
F26 C69 C36 110.4(2) . . ?
F30 C70 F28 108.9(3) . . ?
F30 C70 F29 107.6(3) . . ?
F28 C70 F29 106.9(2) . . ?
F30 C70 F30A 45.7(16) . . ?
F28 C70 F30A 65.8(16) . . ?
F29 C70 F30A 134.1(15) . . ?
F30 C70 C39 111.6(2) . . ?
F28 C70 C39 111.7(2) . . ?
F29 C70 C39 109.9(2) . . ?
F30A C70 C39 114.7(15) . . ?
F33 C71 F32 108.1(2) . . ?
F33 C71 F31 108.5(3) . . ?
F32 C71 F31 106.4(2) . . ?
F33 C71 C52 112.5(2) . . ?
F32 C71 C52 110.0(2) . . ?
F31 C71 C52 111.2(2) . . ?
F34 C72 F36 107.3(2) . . ?
F34 C72 F35 108.4(2) . . ?
F36 C72 F35 105.7(2) . . ?
F34 C72 C54 113.4(2) . . ?
F36 C72 C54 110.3(2) . . ?
F35 C72 C54 111.5(2) . . ?
F39 C73 F37 107.8(3) . . ?
F39 C73 F38 107.6(3) . . ?
F37 C73 F38 107.1(2) . . ?
F39 C73 C56 112.3(2) . . ?
F37 C73 C56 111.3(2) . . ?
F38 C73 C56 110.5(2) . . ?
F42 C74 F41 109.2(2) . . ?
F42 C74 F40 106.3(2) . . ?
F41 C74 F40 106.3(2) . . ?
F42 C74 C59 113.2(2) . . ?
F41 C74 C59 112.8(2) . . ?
F40 C74 C59 108.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C61 1.339(3) . ?
F2 C61 1.335(3) . ?
F3 C61 1.325(4) . ?
F4 C62 1.338(4) . ?
F5 C62 1.330(3) . ?
F6 C62 1.334(3) . ?
F7 C63 1.331(3) . ?
F8 C63 1.344(3) . ?
F9 C63 1.318(3) . ?
F10 C64 1.352(3) . ?
F11 C64 1.335(3) . ?
F12 C64 1.327(3) . ?
F13 C65 1.334(3) . ?
F14 C65 1.333(3) . ?
F15 C65 1.325(4) . ?
F16 C66 1.330(3) . ?
F17 C66 1.341(3) . ?
F18 C66 1.331(4) . ?
F19 C67 1.329(3) . ?
F20 C67 1.331(3) . ?
F21 C67 1.336(3) . ?
F22 C68 1.336(3) . ?
F23 C68 1.339(3) . ?
F24 C68 1.325(3) . ?
F25 C69 1.332(4) . ?
F26 C69 1.334(3) . ?
F27 C69 1.328(4) . ?
F28 C70 1.325(4) . ?
F28 F30A 1.53(4) . ?
F29 C70 1.332(3) . ?
F30 F30A 1.09(4) . ?
F30 C70 1.317(4) . ?
F30A C70 1.48(4) . ?
F31 C71 1.338(3) . ?
F32 C71 1.337(3) . ?
F33 C71 1.318(4) . ?
F34 C72 1.323(3) . ?
F35 C72 1.337(3) . ?
F36 C72 1.327(3) . ?
F37 C73 1.334(4) . ?
F38 C73 1.340(3) . ?
F39 C73 1.323(4) . ?
F40 C74 1.348(3) . ?
F41 C74 1.326(3) . ?
F42 C74 1.320(3) . ?
C1 C2 1.379(4) . ?
C1 C6 1.405(4) . ?
C1 C9 1.410(4) . ?
C2 C3 1.404(4) . ?
C2 C12 1.419(4) . ?
C3 C4 1.390(4) . ?
C3 C14 1.522(4) . ?
C4 C5 1.437(4) . ?
C4 C17 1.544(4) . ?
C5 C6 1.392(4) . ?
C5 C20 1.546(4) . ?
C6 C7 1.527(4) . ?
C7 C22 1.507(4) . ?
C7 C61 1.544(4) . ?
C7 C8 1.612(4) . ?
C8 C24 1.519(4) . ?
C8 C9 1.523(4) . ?
C8 C62 1.544(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.455(4) . ?
C10 C26 1.561(4) . ?
C11 C12 1.394(4) . ?
C11 C29 1.548(4) . ?
C12 C13 1.535(4) . ?
C13 C31 1.513(4) . ?
C13 C63 1.546(4) . ?
C13 C14 1.612(4) . ?
C14 C15 1.508(4) . ?
C14 C64 1.538(4) . ?
C15 C16 1.373(4) . ?
C15 C32 1.421(4) . ?
C16 C35 1.410(4) . ?
C16 C17 1.545(4) . ?
C17 C18 1.530(4) . ?
C17 C65 1.572(4) . ?
C18 C19 1.335(4) . ?
C18 C36 1.538(4) . ?
C19 C39 1.529(4) . ?
C19 C20 1.539(4) . ?
C20 C21 1.546(4) . ?
C20 C66 1.565(4) . ?
C21 C22 1.381(4) . ?
C21 C40 1.425(4) . ?
C22 C23 1.421(4) . ?
C23 C42 1.392(4) . ?
C23 C24 1.436(4) . ?
C24 C25 1.360(4) . ?
C25 C44 1.447(4) . ?
C25 C26 1.549(4) . ?
C26 C27 1.531(4) . ?
C26 C67 1.578(4) . ?
C27 C28 1.357(4) . ?
C27 C45 1.432(4) . ?
C28 C48 1.429(4) . ?
C28 C29 1.531(4) . ?
C29 C68 1.541(4) . ?
C29 C30 1.559(4) . ?
C30 C31 1.366(4) . ?
C30 C49 1.436(4) . ?
C31 C32 1.438(4) . ?
C32 C33 1.398(4) . ?
C33 C34 1.415(4) . ?
C33 C50 1.430(4) . ?
C34 C35 1.375(4) . ?
C34 C52 1.548(4) . ?
C35 C36 1.517(4) . ?
C36 C37 1.507(4) . ?
C36 C69 1.552(4) . ?
C37 C53 1.343(4) . ?
C37 C38 1.463(4) . ?
C38 C55 1.348(4) . ?
C38 C39 1.502(4) . ?
C39 C40 1.517(4) . ?
C39 C70 1.548(4) . ?
C40 C41 1.383(4) . ?
C41 C42 1.422(4) . ?
C41 C56 1.555(4) . ?
C42 C43 1.431(4) . ?
C43 C44 1.388(4) . ?
C43 C57 1.449(4) . ?
C44 C45 1.423(4) . ?
C45 C46 1.390(4) . ?
C46 C47 1.421(4) . ?
C46 C58 1.439(4) . ?
C47 C48 1.388(4) . ?
C47 C60 1.445(4) . ?
C48 C49 1.425(4) . ?
C49 C50 1.390(4) . ?
C50 C51 1.445(4) . ?
C51 C60 1.356(4) . ?
C51 C52 1.532(4) . ?
C52 C53 1.513(4) . ?
C52 C71 1.539(4) . ?
C53 C54 1.544(4) . ?
C54 C55 1.541(4) . ?
C54 C72 1.580(4) . ?
C54 C59 1.593(4) . ?
C55 C56 1.500(4) . ?
C56 C73 1.536(4) . ?
C56 C57 1.546(4) . ?
C57 C58 1.355(4) . ?
C58 C59 1.548(4) . ?
C59 C60 1.544(4) . ?
C59 C74 1.559(4) . ?
