#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179743 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/39/7003916.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_7003916
loop_
_publ_author_name
'Troyanov, Sergey I.'
'Goryunkov, Alexey A.'
'Tamm, Nadezhda B.'
'Markov, Vitaliy Yu.'
'Ioffe, Ilya N.'
'Sidorov, Lev N.'
_publ_section_title
;
 Synthesis, structure and theoretical study of mixed
 fluoro-trifluoromethyl derivatives of C60. Molecular structures of
 C60F18(CF3)6 and C60F16(CF3)6
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2627
_journal_page_last               2632
_journal_paper_doi               10.1039/b801214h
_journal_year                    2008
_chemical_formula_sum            'C73 H8 F34'
_chemical_formula_weight         1530.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5169(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.07790(10)
_cell_length_b                   18.6464(2)
_cell_length_c                   25.0102(2)
_cell_measurement_reflns_used    29000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      5
_cell_volume                     5043.39(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.783
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_device_type  MAR225
_diffrn_radiation_monochromator  Cu(113)
_diffrn_radiation_source         'BL 14.1, PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90500
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29546
_diffrn_reflns_theta_full        35.87
_diffrn_reflns_theta_max         35.87
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         8990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                8130
_reflns_number_total             8990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801214h.txt
_cod_data_source_block           f18p6p2s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003916
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.4162(2) 1.03585(12) 0.36927(10) 0.0596(6) Uani 1 1 d . . .
F2 F 0.4053(2) 0.97665(12) 0.45715(10) 0.0547(6) Uani 1 1 d . . .
F3 F 0.2652(2) 0.87495(15) 0.42762(10) 0.0593(7) Uani 1 1 d . . .
F4 F 0.2130(2) 0.88803(16) 0.32618(10) 0.0641(7) Uani 1 1 d . . .
F5 F 0.1790(2) 0.7566(2) 0.30762(12) 0.0814(10) Uani 1 1 d . . .
F6 F 0.2441(2) 0.79183(16) 0.22098(10) 0.0628(7) Uani 1 1 d . . .
F7 F 0.3293(2) 0.67199(14) 0.20550(10) 0.0614(7) Uani 1 1 d . . .
F8 F 0.4939(2) 0.70035(13) 0.15614(9) 0.0542(6) Uani 1 1 d . . .
F9 F 0.4828(2) 0.83405(13) 0.14976(8) 0.0527(6) Uani 1 1 d . . .
F10 F 0.6998(2) 0.85366(13) 0.14606(8) 0.0525(6) Uani 1 1 d . . .
F11 F 0.6694(2) 0.96839(12) 0.19027(9) 0.0563(6) Uani 1 1 d . . .
F12 F 0.8881(2) 0.98437(13) 0.24023(10) 0.0593(6) Uani 1 1 d . . .
F13 F 0.8636(3) 1.05729(12) 0.31965(10) 0.0615(7) Uani 1 1 d . . .
F14 F 0.6344(3) 1.07339(11) 0.30357(11) 0.0648(7) Uani 1 1 d . . .
F15 F 0.6353(3) 1.08406(13) 0.40663(13) 0.0739(8) Uani 1 1 d . . .
F16A F 0.2568(5) 0.6676(3) 0.3660(2) 0.074(2) Uani 0.554(9) 1 d P . .
F16 F 0.7760(10) 1.0456(5) 0.4695(4) 0.107(3) Uani 0.446(9) 1 d P . .
F17 F 0.9676(2) 0.71916(14) 0.20422(9) 0.0564(6) Uani 1 1 d . . .
F18 F 0.8094(2) 0.73287(15) 0.13818(9) 0.0591(6) Uani 1 1 d . . .
F19 F 0.9316(2) 0.82201(15) 0.16523(10) 0.0620(7) Uani 1 1 d . . .
F20 F 0.9770(2) 0.89168(15) 0.57393(10) 0.0629(7) Uani 1 1 d . . .
F21 F 0.8817(3) 0.98827(14) 0.54702(12) 0.0696(8) Uani 1 1 d . . .
F22 F 0.7988(3) 0.91181(18) 0.59109(10) 0.0736(8) Uani 1 1 d . . .
F23 F 0.6190(3) 0.82583(14) 0.58689(10) 0.0636(7) Uani 1 1 d . . .
F24 F 0.5155(3) 0.73220(17) 0.55907(11) 0.0728(8) Uani 1 1 d . . .
F25 F 0.7111(3) 0.72474(16) 0.59046(10) 0.0717(8) Uani 1 1 d . . .
F26 F 0.3658(3) 0.64528(16) 0.49100(14) 0.0767(8) Uani 1 1 d . . .
F27 F 0.5338(3) 0.58893(17) 0.51308(14) 0.0827(9) Uani 1 1 d . . .
F28 F 0.4087(3) 0.56293(15) 0.43828(14) 0.0841(10) Uani 1 1 d . . .
F29 F 1.1714(2) 0.7505(2) 0.48713(12) 0.0867(10) Uani 1 1 d . . .
F30 F 1.0805(3) 0.7732(2) 0.55206(11) 0.0848(10) Uani 1 1 d . . .
F31 F 1.0733(3) 0.66929(19) 0.51880(15) 0.0935(11) Uani 1 1 d . . .
F32 F 0.8431(4) 0.51180(14) 0.41895(13) 0.0911(11) Uani 1 1 d . . .
F33 F 0.7259(3) 0.53074(14) 0.47553(13) 0.0775(9) Uani 1 1 d . . .
F34 F 0.9162(3) 0.56593(16) 0.49469(12) 0.0780(9) Uani 1 1 d . . .
C1 C 0.4171(3) 0.87958(19) 0.31470(14) 0.0404(7) Uani 1 1 d . . .
C2 C 0.4310(3) 0.83865(19) 0.27060(14) 0.0408(8) Uani 1 1 d . . .
C3 C 0.5241(3) 0.85360(19) 0.24405(14) 0.0398(7) Uani 1 1 d . . .
C4 C 0.6038(3) 0.90982(17) 0.26095(14) 0.0395(7) Uani 1 1 d . . .
C5 C 0.5886(3) 0.95109(17) 0.30498(14) 0.0407(8) Uani 1 1 d . . .
C6 C 0.4962(3) 0.93602(18) 0.33165(14) 0.0409(8) Uani 1 1 d . . .
C7 C 0.5004(4) 0.98041(18) 0.38094(15) 0.0440(8) Uani 1 1 d . . .
C8 C 0.4622(3) 0.93264(18) 0.42551(15) 0.0414(8) Uani 1 1 d . . .
C9 C 0.3679(3) 0.8649(2) 0.40593(15) 0.0452(8) Uani 1 1 d . . .
C10 C 0.3225(3) 0.8513(2) 0.34327(16) 0.0473(9) Uani 1 1 d . . .
C11 C 0.3022(3) 0.7711(2) 0.31917(17) 0.0528(10) Uani 1 1 d . . .
C12 C 0.3471(3) 0.7760(2) 0.26143(16) 0.0485(9) Uani 1 1 d . . .
C13 C 0.4157(4) 0.7127(2) 0.24050(16) 0.0476(9) Uani 1 1 d . . .
C14 C 0.5272(4) 0.7315(2) 0.20707(14) 0.0437(8) Uani 1 1 d . . .
C15 C 0.5563(3) 0.81161(19) 0.19885(14) 0.0417(8) Uani 1 1 d . . .
C16 C 0.6957(3) 0.8399(2) 0.19936(14) 0.0420(8) Uani 1 1 d . . .
C17 C 0.7027(4) 0.91649(19) 0.23024(14) 0.0434(8) Uani 1 1 d . . .
C18 C 0.8221(4) 0.9434(2) 0.27006(15) 0.0471(9) Uani 1 1 d . . .
C19 C 0.8048(4) 0.99293(19) 0.32343(16) 0.0481(9) Uani 1 1 d . . .
C20 C 0.6711(4) 1.00963(18) 0.33022(16) 0.0479(9) Uani 1 1 d . . .
C21 C 0.6367(4) 1.01371(18) 0.38999(16) 0.0485(9) Uani 1 1 d . . .
C22 C 0.7283(4) 0.9724(2) 0.43235(16) 0.0518(9) Uani 1 1 d . . .
C23 C 0.6925(3) 0.92442(17) 0.46952(13) 0.0377(7) Uani 1 1 d . . .
C24 C 0.5723(3) 0.89749(18) 0.46180(14) 0.0395(7) Uani 1 1 d . . .
C25 C 0.5479(3) 0.82599(18) 0.47115(14) 0.0375(7) Uani 1 1 d . . .
C26 C 0.4411(3) 0.8022(2) 0.43402(16) 0.0446(8) Uani 1 1 d . . .
C27 C 0.4279(4) 0.7325(2) 0.41397(17) 0.0477(9) Uani 1 1 d . . .
C28 C 0.3677(5) 0.7148(2) 0.35807(19) 0.0644(12) Uani 1 1 d . . .
C29 C 0.4550(4) 0.6665(2) 0.34014(17) 0.0502(9) Uani 1 1 d . . .
C30 C 0.4822(4) 0.6685(2) 0.28818(16) 0.0479(9) Uani 1 1 d . . .
C31 C 0.6027(4) 0.65158(18) 0.28304(15) 0.0457(8) Uani 1 1 d . . .
C32 C 0.6371(3) 0.69485(18) 0.24122(14) 0.0416(8) Uani 1 1 d . . .
C33 C 0.7556(4) 0.71684(19) 0.24770(14) 0.0415(8) Uani 1 1 d . . .
C34 C 0.8010(3) 0.7855(2) 0.22434(14) 0.0417(8) Uani 1 1 d . . .
C35 C 0.8898(3) 0.8131(2) 0.27648(14) 0.0426(8) Uani 1 1 d . . .
C36 C 0.8972(3) 0.8809(2) 0.29625(14) 0.0423(8) Uani 1 1 d . . .
C37 C 0.9396(3) 0.8928(2) 0.35434(14) 0.0431(8) Uani 1 1 d . . .
C38 C 0.8740(3) 0.9509(2) 0.37100(15) 0.0442(8) Uani 1 1 d . . .
C39 C 0.8437(3) 0.94745(18) 0.42192(14) 0.0411(8) Uani 1 1 d . . .
C40 C 0.8889(3) 0.8905(2) 0.45855(14) 0.0407(8) Uani 1 1 d . . .
C41 C 0.8057(3) 0.88160(18) 0.49929(14) 0.0385(7) Uani 1 1 d . . .
C42 C 0.7735(3) 0.80203(18) 0.50152(13) 0.0370(7) Uani 1 1 d . . .
C43 C 0.6435(3) 0.77584(18) 0.50217(14) 0.0384(7) Uani 1 1 d . . .
C44 C 0.6363(4) 0.70414(18) 0.47197(14) 0.0407(8) Uani 1 1 d . . .
C45 C 0.5184(4) 0.67282(19) 0.43917(16) 0.0467(9) Uani 1 1 d . . .
C46 C 0.5447(4) 0.64172(19) 0.38607(16) 0.0486(9) Uani 1 1 d . . .
C47 C 0.6592(4) 0.62151(18) 0.38084(16) 0.0486(9) Uani 1 1 d . . .
C48 C 0.6911(4) 0.62758(17) 0.32873(16) 0.0467(9) Uani 1 1 d . . .
C49 C 0.8145(4) 0.65046(19) 0.33562(15) 0.0455(8) Uani 1 1 d . . .
C50 C 0.8453(3) 0.69562(19) 0.29639(14) 0.0425(8) Uani 1 1 d . . .
C51 C 0.9253(3) 0.7539(2) 0.31340(14) 0.0430(8) Uani 1 1 d . . .
C52 C 0.9734(3) 0.7651(2) 0.36924(14) 0.0433(8) Uani 1 1 d . . .
C53 C 0.9808(3) 0.8367(2) 0.39001(14) 0.0429(8) Uani 1 1 d . . .
C54 C 0.9583(3) 0.8365(2) 0.44382(14) 0.0422(8) Uani 1 1 d . . .
C55 C 0.9547(3) 0.7586(2) 0.46376(14) 0.0439(8) Uani 1 1 d . . .
C56 C 0.8349(3) 0.74945(18) 0.48287(13) 0.0384(7) Uani 1 1 d . . .
C57 C 0.7506(4) 0.68835(18) 0.46450(14) 0.0418(8) Uani 1 1 d . . .
C58 C 0.7766(4) 0.63071(19) 0.42607(15) 0.0480(9) Uani 1 1 d . . .
C59 C 0.8667(4) 0.66047(19) 0.39331(15) 0.0458(8) Uani 1 1 d . . .
C60 C 0.9442(3) 0.7170(2) 0.40962(15) 0.0441(8) Uani 1 1 d . . .
C61 C 0.8772(4) 0.7648(2) 0.18160(15) 0.0492(9) Uani 1 1 d . . .
C62 C 0.8652(4) 0.9171(2) 0.55414(15) 0.0466(8) Uani 1 1 d . . .
C63 C 0.6235(4) 0.7646(2) 0.56131(16) 0.0501(9) Uani 1 1 d . . .
C64 C 0.4540(4) 0.6168(2) 0.47103(19) 0.0578(11) Uani 1 1 d . . .
C65 C 1.0720(4) 0.7380(3) 0.50697(17) 0.0553(10) Uani 1 1 d . . .
C66 C 0.8163(5) 0.5579(2) 0.45456(19) 0.0642(12) Uani 1 1 d . . .
C67 C 0.3212(8) 0.9955(5) 0.1546(3) 0.108(3) Uani 1 1 d . . .
C68 C 0.2204(8) 0.9626(4) 0.1626(3) 0.102(2) Uani 1 1 d . . .
H68 H 0.1808 0.9307 0.1346 0.122 Uiso 1 1 calc R . .
C69 C 0.1668(8) 0.9699(5) 0.2078(3) 0.104(2) Uani 1 1 d . . .
H69 H 0.0983 0.9418 0.2125 0.125 Uiso 1 1 calc R . .
C70 C 0.2186(6) 1.0188(3) 0.2436(4) 0.0934(19) Uani 1 1 d . . .
H70 H 0.1830 1.0275 0.2742 0.112 Uiso 1 1 calc R . .
C71 C 0.3231(6) 1.0589(4) 0.2391(3) 0.0911(18) Uani 1 1 d . . .
H71 H 0.3551 1.0939 0.2661 0.109 Uiso 1 1 calc R . .
C72 C 0.3769(8) 1.0483(4) 0.1979(4) 0.106(2) Uani 1 1 d . . .
H72 H 0.4499 1.0738 0.1956 0.128 Uiso 1 1 calc R . .
C73 C 0.3798(11) 0.9929(8) 0.1104(6) 0.181(6) Uani 1 1 d . . .
H73A H 0.3584 0.9479 0.0902 0.272 Uiso 1 1 calc R . .
H73B H 0.4696 0.9954 0.1240 0.272 Uiso 1 1 calc R . .
H73C H 0.3525 1.0335 0.0859 0.272 Uiso 1 1 calc R . .
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'
H H 0.0000 0.0000 '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
C6 C1 C2 119.8(3) . . ?
C6 C1 C10 126.2(3) . . ?
C2 C1 C10 113.6(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C12 126.8(3) . . ?
C1 C2 C12 112.7(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 C15 126.4(3) . . ?
C4 C3 C15 113.1(3) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 C17 113.8(3) . . ?
C5 C4 C17 126.9(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 C20 113.8(3) . . ?
C4 C5 C20 125.5(4) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C7 113.6(3) . . ?
C1 C6 C7 126.1(3) . . ?
F1 C7 C6 110.2(3) . . ?
F1 C7 C8 107.7(3) . . ?
C6 C7 C8 108.2(3) . . ?
F1 C7 C21 108.2(3) . . ?
C6 C7 C21 101.2(3) . . ?
C8 C7 C21 121.0(3) . . ?
F2 C8 C24 108.9(3) . . ?
F2 C8 C7 107.4(3) . . ?
C24 C8 C7 111.8(3) . . ?
F2 C8 C9 106.7(3) . . ?
C24 C8 C9 102.9(3) . . ?
C7 C8 C9 118.7(3) . . ?
F3 C9 C26 109.2(3) . . ?
F3 C9 C10 107.7(3) . . ?
C26 C9 C10 111.5(3) . . ?
F3 C9 C8 107.7(3) . . ?
C26 C9 C8 102.4(3) . . ?
C10 C9 C8 118.0(3) . . ?
F4 C10 C1 109.9(3) . . ?
F4 C10 C9 107.6(3) . . ?
C1 C10 C9 108.5(3) . . ?
F4 C10 C11 107.7(3) . . ?
C1 C10 C11 101.8(3) . . ?
C9 C10 C11 121.0(4) . . ?
F5 C11 C28 108.6(4) . . ?
F5 C11 C10 108.4(3) . . ?
C28 C11 C10 113.4(3) . . ?
F5 C11 C12 107.9(3) . . ?
C28 C11 C12 114.5(3) . . ?
C10 C11 C12 103.6(3) . . ?
F6 C12 C2 109.6(3) . . ?
F6 C12 C13 107.6(3) . . ?
C2 C12 C13 108.4(3) . . ?
F6 C12 C11 107.4(3) . . ?
C2 C12 C11 102.0(3) . . ?
C13 C12 C11 121.5(4) . . ?
F7 C13 C30 110.8(3) . . ?
F7 C13 C12 108.1(3) . . ?
C30 C13 C12 109.9(3) . . ?
F7 C13 C14 106.5(3) . . ?
C30 C13 C14 102.9(3) . . ?
C12 C13 C14 118.6(3) . . ?
F8 C14 C32 111.0(3) . . ?
F8 C14 C15 107.8(3) . . ?
C32 C14 C15 110.4(3) . . ?
F8 C14 C13 107.3(3) . . ?
C32 C14 C13 102.6(3) . . ?
C15 C14 C13 117.7(3) . . ?
F9 C15 C3 109.0(3) . . ?
F9 C15 C14 108.0(3) . . ?
C3 C15 C14 108.5(3) . . ?
F9 C15 C16 106.5(3) . . ?
C3 C15 C16 102.0(3) . . ?
C14 C15 C16 122.4(3) . . ?
F10 C16 C34 109.3(3) . . ?
F10 C16 C17 107.0(3) . . ?
C34 C16 C17 115.2(3) . . ?
F10 C16 C15 106.5(3) . . ?
C34 C16 C15 114.5(3) . . ?
C17 C16 C15 103.7(3) . . ?
F11 C17 C4 108.9(3) . . ?
F11 C17 C18 107.1(3) . . ?
C4 C17 C18 108.5(3) . . ?
F11 C17 C16 107.2(3) . . ?
C4 C17 C16 102.1(3) . . ?
C18 C17 C16 122.5(3) . . ?
F12 C18 C36 110.9(3) . . ?
F12 C18 C17 108.0(3) . . ?
C36 C18 C17 110.1(3) . . ?
F12 C18 C19 106.9(3) . . ?
C36 C18 C19 103.3(3) . . ?
C17 C18 C19 117.5(3) . . ?
F13 C19 C38 110.1(3) . . ?
F13 C19 C20 107.9(3) . . ?
C38 C19 C20 110.8(3) . . ?
F13 C19 C18 106.8(3) . . ?
C38 C19 C18 102.7(3) . . ?
C20 C19 C18 118.3(3) . . ?
F14 C20 C5 109.9(3) . . ?
F14 C20 C19 107.9(3) . . ?
C5 C20 C19 108.7(3) . . ?
F14 C20 C21 107.5(3) . . ?
C5 C20 C21 100.5(3) . . ?
C19 C20 C21 121.9(3) . . ?
F15 C21 C22 108.9(3) . . ?
F15 C21 C7 109.8(3) . . ?
C22 C21 C7 111.8(3) . . ?
F15 C21 C20 110.1(3) . . ?
C22 C21 C20 111.5(3) . . ?
C7 C21 C20 104.7(3) . . ?
C23 C22 C39 107.7(3) . . ?
C23 C22 C21 123.0(4) . . ?
C39 C22 C21 121.8(3) . . ?
C23 C22 F16 104.6(4) . . ?
C39 C22 F16 100.3(5) . . ?
C21 C22 F16 93.3(5) . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 C41 122.3(3) . . ?
C22 C23 C41 109.4(3) . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 C8 111.0(3) . . ?
C23 C24 C8 123.4(3) . . ?
C24 C25 C26 110.9(3) . . ?
C24 C25 C43 123.0(3) . . ?
C26 C25 C43 122.9(3) . . ?
C27 C26 C25 122.7(4) . . ?
C27 C26 C9 123.6(3) . . ?
C25 C26 C9 110.7(3) . . ?
C26 C27 C28 123.5(4) . . ?
C26 C27 C45 121.4(3) . . ?
C28 C27 C45 110.6(3) . . ?
C27 C28 C29 103.9(4) . . ?
C27 C28 C11 121.3(4) . . ?
C29 C28 C11 119.3(4) . . ?
C27 C28 F16A 102.5(4) . . ?
C29 C28 F16A 106.5(4) . . ?
C11 C28 F16A 101.1(4) . . ?
C30 C29 C46 120.4(4) . . ?
C30 C29 C28 124.0(4) . . ?
C46 C29 C28 110.2(4) . . ?
C29 C30 C31 118.7(4) . . ?
C29 C30 C13 125.8(4) . . ?
C31 C30 C13 111.3(3) . . ?
C30 C31 C48 120.3(3) . . ?
C30 C31 C32 110.3(3) . . ?
C48 C31 C32 121.5(4) . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 C14 125.5(3) . . ?
C31 C32 C14 111.2(3) . . ?
C32 C33 C50 119.3(3) . . ?
C32 C33 C34 126.6(3) . . ?
C50 C33 C34 109.0(3) . . ?
C33 C34 C35 99.1(3) . . ?
C33 C34 C61 109.1(3) . . ?
C35 C34 C61 108.9(3) . . ?
C33 C34 C16 114.5(3) . . ?
C35 C34 C16 113.8(3) . . ?
C61 C34 C16 110.8(3) . . ?
C36 C35 C51 119.7(3) . . ?
C36 C35 C34 126.7(3) . . ?
C51 C35 C34 108.8(3) . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 C18 125.6(3) . . ?
C37 C36 C18 110.5(3) . . ?
C53 C37 C38 120.4(3) . . ?
C53 C37 C36 121.4(4) . . ?
C38 C37 C36 109.8(3) . . ?
C39 C38 C37 118.4(3) . . ?
C39 C38 C19 124.9(4) . . ?
C37 C38 C19 112.0(3) . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 C22 123.6(4) . . ?
C40 C39 C22 109.2(3) . . ?
C54 C40 C39 121.2(3) . . ?
C54 C40 C41 123.8(3) . . ?
C39 C40 C41 109.5(3) . . ?
C40 C41 C42 108.1(3) . . ?
C40 C41 C23 99.7(3) . . ?
C42 C41 C23 110.5(3) . . ?
C40 C41 C62 110.2(3) . . ?
C42 C41 C62 116.3(3) . . ?
C23 C41 C62 110.8(3) . . ?
C56 C42 C43 108.9(3) . . ?
C56 C42 C41 124.0(3) . . ?
C43 C42 C41 122.6(3) . . ?
C25 C43 C42 111.0(3) . . ?
C25 C43 C44 109.6(3) . . ?
C42 C43 C44 102.9(3) . . ?
C25 C43 C63 110.3(3) . . ?
C42 C43 C63 112.5(3) . . ?
C44 C43 C63 110.4(3) . . ?
C57 C44 C45 124.7(3) . . ?
C57 C44 C43 108.0(3) . . ?
C45 C44 C43 123.8(3) . . ?
C44 C45 C46 108.3(3) . . ?
C44 C45 C27 110.8(3) . . ?
C46 C45 C27 98.5(3) . . ?
C44 C45 C64 114.7(3) . . ?
C46 C45 C64 112.3(3) . . ?
C27 C45 C64 111.1(3) . . ?
C47 C46 C29 121.1(4) . . ?
C47 C46 C45 123.0(4) . . ?
C29 C46 C45 110.2(4) . . ?
C46 C47 C48 119.2(4) . . ?
C46 C47 C58 123.9(3) . . ?
C48 C47 C58 109.0(3) . . ?
C31 C48 C49 119.3(3) . . ?
C31 C48 C47 120.1(4) . . ?
C49 C48 C47 109.8(4) . . ?
C50 C49 C48 118.5(3) . . ?
C50 C49 C59 121.3(4) . . ?
C48 C49 C59 109.2(3) . . ?
C49 C50 C51 119.2(3) . . ?
C49 C50 C33 122.0(4) . . ?
C51 C50 C33 108.4(3) . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 C35 121.2(4) . . ?
C50 C51 C35 109.4(3) . . ?
C51 C52 C53 118.8(3) . . ?
C51 C52 C60 120.9(4) . . ?
C53 C52 C60 109.3(3) . . ?
C37 C53 C54 120.7(3) . . ?
C37 C53 C52 119.1(3) . . ?
C54 C53 C52 109.5(3) . . ?
C40 C54 C53 118.5(3) . . ?
C40 C54 C55 123.6(3) . . ?
C53 C54 C55 109.4(3) . . ?
C56 C55 C54 107.2(3) . . ?
C56 C55 C60 108.4(3) . . ?
C54 C55 C60 101.1(3) . . ?
C56 C55 C65 114.3(3) . . ?
C54 C55 C65 112.6(3) . . ?
C60 C55 C65 112.3(3) . . ?
C42 C56 C57 109.8(3) . . ?
C42 C56 C55 125.1(3) . . ?
C57 C56 C55 121.7(3) . . ?
C44 C57 C56 109.6(3) . . ?
C44 C57 C58 123.8(4) . . ?
C56 C57 C58 123.4(3) . . ?
C57 C58 C59 108.6(3) . . ?
C57 C58 C47 107.5(3) . . ?
C59 C58 C47 101.1(3) . . ?
C57 C58 C66 113.9(3) . . ?
C59 C58 C66 114.3(3) . . ?
C47 C58 C66 110.5(3) . . ?
C60 C59 C49 119.2(3) . . ?
C60 C59 C58 124.3(3) . . ?
C49 C59 C58 108.8(4) . . ?
C59 C60 C52 119.6(3) . . ?
C59 C60 C55 125.0(3) . . ?
C52 C60 C55 108.5(3) . . ?
F18 C61 F19 108.8(3) . . ?
F18 C61 F17 107.4(3) . . ?
F19 C61 F17 106.9(3) . . ?
F18 C61 C34 112.5(3) . . ?
F19 C61 C34 111.3(3) . . ?
F17 C61 C34 109.6(3) . . ?
F22 C62 F20 109.6(3) . . ?
F22 C62 F21 106.2(3) . . ?
F20 C62 F21 105.0(3) . . ?
F22 C62 C41 113.7(3) . . ?
F20 C62 C41 111.5(3) . . ?
F21 C62 C41 110.4(3) . . ?
F25 C63 F23 108.9(4) . . ?
F25 C63 F24 108.4(3) . . ?
F23 C63 F24 106.7(3) . . ?
F25 C63 C43 111.3(3) . . ?
F23 C63 C43 111.9(3) . . ?
F24 C63 C43 109.4(3) . . ?
F26 C64 F28 109.4(4) . . ?
F26 C64 F27 106.4(4) . . ?
F28 C64 F27 107.0(4) . . ?
F26 C64 C45 112.5(4) . . ?
F28 C64 C45 110.0(3) . . ?
F27 C64 C45 111.3(4) . . ?
F30 C65 F31 107.7(4) . . ?
F30 C65 F29 109.2(4) . . ?
F31 C65 F29 106.6(4) . . ?
F30 C65 C55 112.0(3) . . ?
F31 C65 C55 111.5(4) . . ?
F29 C65 C55 109.6(3) . . ?
F32 C66 F33 108.6(4) . . ?
F32 C66 F34 108.2(4) . . ?
F33 C66 F34 108.7(4) . . ?
F32 C66 C58 110.1(3) . . ?
F33 C66 C58 110.6(4) . . ?
F34 C66 C58 110.7(4) . . ?
C68 C67 C73 130.8(12) . . ?
C68 C67 C72 115.1(7) . . ?
C73 C67 C72 113.9(11) . . ?
C67 C68 C69 126.7(8) . . ?
C70 C69 C68 114.8(8) . . ?
C69 C70 C71 124.1(8) . . ?
C72 C71 C70 120.3(8) . . ?
C71 C72 C67 118.8(8) . . ?
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 C7 1.381(4) . ?
F2 C8 1.383(4) . ?
F3 C9 1.376(4) . ?
F4 C10 1.378(4) . ?
F5 C11 1.360(4) . ?
F6 C12 1.383(4) . ?
F7 C13 1.377(4) . ?
F8 C14 1.375(4) . ?
F9 C15 1.383(4) . ?
F10 C16 1.368(4) . ?
F11 C17 1.383(4) . ?
F12 C18 1.383(4) . ?
F13 C19 1.378(4) . ?
F14 C20 1.380(4) . ?
F15 C21 1.377(4) . ?
F16A C28 1.558(7) . ?
F16 C22 1.670(9) . ?
F17 C61 1.342(5) . ?
F18 C61 1.321(5) . ?
F19 C61 1.333(5) . ?
F20 C62 1.318(5) . ?
F21 C62 1.357(5) . ?
F22 C62 1.304(5) . ?
F23 C63 1.315(5) . ?
F24 C63 1.331(5) . ?
F25 C63 1.312(5) . ?
F26 C64 1.303(5) . ?
F27 C64 1.325(6) . ?
F28 C64 1.324(5) . ?
F29 C65 1.323(5) . ?
F30 C65 1.290(5) . ?
F31 C65 1.314(6) . ?
F32 C66 1.317(5) . ?
F33 C66 1.327(6) . ?
F34 C66 1.332(7) . ?
C1 C6 1.376(5) . ?
C1 C2 1.377(5) . ?
C1 C10 1.487(5) . ?
C2 C3 1.371(5) . ?
C2 C12 1.480(5) . ?
C3 C4 1.377(5) . ?
C3 C15 1.481(5) . ?
C4 C5 1.383(5) . ?
C4 C17 1.473(5) . ?
C5 C6 1.367(5) . ?
C5 C20 1.475(5) . ?
C6 C7 1.477(5) . ?
C7 C8 1.556(5) . ?
C7 C21 1.603(6) . ?
C8 C24 1.504(5) . ?
C8 C9 1.645(5) . ?
C9 C26 1.506(6) . ?
C9 C10 1.559(5) . ?
C10 C11 1.610(6) . ?
C11 C28 1.507(7) . ?
C11 C12 1.628(6) . ?
C12 C13 1.553(5) . ?
C13 C30 1.505(6) . ?
C13 C14 1.671(5) . ?
C14 C32 1.492(5) . ?
C14 C15 1.552(5) . ?
C15 C16 1.630(5) . ?
C16 C34 1.570(5) . ?
C16 C17 1.617(5) . ?
C17 C18 1.556(5) . ?
C18 C36 1.497(6) . ?
C18 C19 1.668(6) . ?
C19 C38 1.490(6) . ?
C19 C20 1.559(6) . ?
C20 C21 1.622(6) . ?
C21 C22 1.510(6) . ?
C22 C23 1.408(5) . ?
C22 C39 1.436(6) . ?
C23 C24 1.397(5) . ?
C23 C41 1.536(5) . ?
C24 C25 1.390(5) . ?
C25 C26 1.408(5) . ?
C25 C43 1.497(5) . ?
C26 C27 1.389(5) . ?
C27 C28 1.451(6) . ?
C27 C45 1.539(6) . ?
C28 C29 1.461(7) . ?
C29 C30 1.397(6) . ?
C29 C46 1.423(6) . ?
C30 C31 1.405(6) . ?
C31 C48 1.407(6) . ?
C31 C32 1.436(5) . ?
C32 C33 1.352(5) . ?
C33 C50 1.449(5) . ?
C33 C34 1.536(5) . ?
C34 C35 1.542(5) . ?
C34 C61 1.547(5) . ?
C35 C36 1.354(5) . ?
C35 C51 1.439(5) . ?
C36 C37 1.444(5) . ?
C37 C53 1.386(5) . ?
C37 C38 1.416(6) . ?
C38 C39 1.387(5) . ?
C39 C40 1.420(5) . ?
C40 C54 1.366(5) . ?
C40 C41 1.524(5) . ?
C41 C42 1.530(5) . ?
C41 C62 1.537(5) . ?
C42 C56 1.334(5) . ?
C42 C43 1.525(5) . ?
C43 C44 1.529(5) . ?
C43 C63 1.556(5) . ?
C44 C57 1.352(5) . ?
C44 C45 1.502(6) . ?
C45 C46 1.534(5) . ?
C45 C64 1.576(5) . ?
C46 C47 1.357(6) . ?
C47 C48 1.427(5) . ?
C47 C58 1.537(6) . ?
C48 C49 1.407(6) . ?
C49 C50 1.390(5) . ?
C49 C59 1.445(5) . ?
C50 C51 1.409(6) . ?
C51 C52 1.398(5) . ?
C52 C53 1.430(6) . ?
C52 C60 1.438(5) . ?
C53 C54 1.421(5) . ?
C54 C55 1.538(6) . ?
C55 C56 1.514(5) . ?
C55 C60 1.543(5) . ?
C55 C65 1.548(5) . ?
C56 C57 1.482(5) . ?
C57 C58 1.510(5) . ?
C58 C59 1.526(6) . ?
C58 C66 1.553(5) . ?
C59 C60 1.365(6) . ?
C67 C68 1.326(11) . ?
C67 C73 1.399(14) . ?
C67 C72 1.496(13) . ?
C68 C69 1.393(12) . ?
C69 C70 1.320(11) . ?
C70 C71 1.402(10) . ?
C71 C72 1.314(11) . ?
