#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:29:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179450 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/47/4334741.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_4334741
loop_
_publ_author_name
'Shangfeng Yang'
'Tao Wei'
'Nadezhda B. Tamm'
'Erhard Kemnitz'
'Sergey I. Troyanov'
_publ_section_title
;
 Trifluoromethyl and Chloro Derivatives of a Higher Fullerene D2-C80(2):
 C80(CF3)12 and C80Cl28
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4768
_journal_page_last               4770
_journal_paper_doi               10.1021/ic400358e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C92 F36'
_chemical_formula_weight         1788.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3450(10)
_cell_length_b                   26.9970(10)
_cell_length_c                   37.335(2)
_cell_measurement_reflns_used    90853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      5
_cell_volume                     15466.7(14)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            110546
_diffrn_reflns_theta_full        31.77
_diffrn_reflns_theta_max         35.10
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             7008
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
The void nr 1 corresponds to a two-dimensionl cannel-like system,
whereas voids 2-9 are the empty spaces inside the fullerene cages.
;
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         17066
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+24.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                15257
_reflns_number_total             17066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400358e_si_001.cif
_cod_data_source_block           80cf312s
_cod_database_code               4334741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
F1 F 0.70519(15) 0.67621(8) 0.61905(5) 0.0622(5) Uani 1 1 d .
F2 F 0.81920(16) 0.71362(9) 0.63821(6) 0.0784(7) Uani 1 1 d .
F3 F 0.79868(17) 0.63650(8) 0.64950(6) 0.0740(7) Uani 1 1 d .
F4 F 0.46617(17) 0.77814(8) 0.59499(5) 0.0704(6) Uani 1 1 d .
F5 F 0.3459(2) 0.81464(8) 0.60388(6) 0.0862(8) Uani 1 1 d .
F6 F 0.34593(19) 0.73769(8) 0.59011(5) 0.0801(8) Uani 1 1 d .
F7 F 0.8508(2) 0.59478(10) 0.70610(8) 0.1017(10) Uani 1 1 d U
F8 F 0.76607(18) 0.54263(8) 0.73094(8) 0.0850(8) Uani 1 1 d .
F9 F 0.86303(19) 0.58065(12) 0.76167(8) 0.1020(10) Uani 1 1 d .
F10 F 0.42553(14) 0.96131(6) 0.73153(5) 0.0538(5) Uani 1 1 d .
F11 F 0.29678(14) 0.94174(6) 0.74781(6) 0.0637(5) Uani 1 1 d .
F12 F 0.39501(19) 0.95430(6) 0.78731(5) 0.0720(7) Uani 1 1 d .
F13 F 0.58701(18) 0.49196(6) 0.74814(6) 0.0693(6) Uani 1 1 d .
F14 F 0.54634(18) 0.49928(7) 0.80272(6) 0.0777(7) Uani 1 1 d .
F15 F 0.68101(17) 0.51050(7) 0.78838(6) 0.0727(7) Uani 1 1 d .
F16 F 0.71515(15) 0.91018(7) 0.81961(7) 0.0700(6) Uani 1 1 d .
F17 F 0.7635(2) 0.85743(10) 0.85606(6) 0.0962(9) Uani 1 1 d .
F18 F 0.83479(15) 0.87316(10) 0.80827(8) 0.0861(8) Uani 1 1 d .
F19 F 0.54771(15) 0.92100(7) 0.85944(5) 0.0615(5) Uani 1 1 d .
F20 F 0.42501(16) 0.95898(8) 0.86357(5) 0.0696(6) Uani 1 1 d .
F21 F 0.44090(17) 0.88538(7) 0.88496(5) 0.0678(6) Uani 1 1 d .
F22 F 0.79484(17) 1.02235(8) 0.84868(5) 0.0694(6) Uani 1 1 d .
F23 F 0.91430(17) 0.98338(9) 0.85956(6) 0.0773(7) Uani 1 1 d .
F24 F 0.9077(2) 1.06200(9) 0.86501(6) 0.0867(8) Uani 1 1 d .
F25 F 0.42866(16) 1.19031(7) 1.02945(6) 0.0676(6) Uani 1 1 d .
F26 F 0.35080(19) 1.14306(8) 1.06152(6) 0.0801(8) Uani 1 1 d .
F27 F 0.31821(17) 1.15305(10) 1.00643(7) 0.0863(8) Uani 1 1 d .
F28 F 1.03391(16) 1.13863(10) 0.96138(7) 0.0841(8) Uani 1 1 d .
F29 F 0.92459(16) 1.17348(8) 0.93757(7) 0.0782(7) Uani 1 1 d .
F30 F 0.98800(19) 1.11621(10) 0.91011(7) 0.0879(8) Uani 1 1 d .
F31 F 0.47600(14) 1.21030(6) 0.96133(5) 0.0588(5) Uani 1 1 d .
F32 F 0.59291(16) 1.23418(6) 0.98685(5) 0.0617(5) Uani 1 1 d .
F33 F 0.59210(16) 1.21588(6) 0.93069(5) 0.0609(5) Uani 1 1 d .
F34 F 0.75790(15) 1.23043(6) 0.96582(5) 0.0590(5) Uani 1 1 d .
F35 F 0.7498(2) 1.23406(6) 1.02332(5) 0.0748(7) Uani 1 1 d .
F36 F 0.87116(16) 1.21721(7) 0.99764(7) 0.0737(7) Uani 1 1 d .
C1 C 0.5282(2) 0.70400(9) 0.65819(6) 0.0362(6) Uani 1 1 d .
C2 C 0.5611(2) 0.65860(8) 0.67476(6) 0.0352(6) Uani 1 1 d .
C3 C 0.6433(2) 0.65597(9) 0.69204(7) 0.0382(6) Uani 1 1 d .
C4 C 0.7103(2) 0.69512(10) 0.68087(7) 0.0406(6) Uani 1 1 d .
C5 C 0.76923(19) 0.70868(11) 0.71243(8) 0.0431(6) Uani 1 1 d .
C6 C 0.76883(18) 0.76196(11) 0.71677(8) 0.0426(6) Uani 1 1 d .
C7 C 0.70833(19) 0.78288(10) 0.69290(7) 0.0390(6) Uani 1 1 d .
C8 C 0.66434(19) 0.74509(9) 0.67334(7) 0.0362(6) Uani 1 1 d .
C9 C 0.57892(19) 0.74920(9) 0.66305(6) 0.0337(5) Uani 1 1 d .
C10 C 0.53041(19) 0.79504(8) 0.67141(6) 0.0335(5) Uani 1 1 d .
C11 C 0.43736(19) 0.79759(9) 0.67135(6) 0.0343(5) Uani 1 1 d .
C12 C 0.3913(2) 0.75819(10) 0.64866(7) 0.0400(6) Uani 1 1 d .
C13 C 0.4405(2) 0.70820(9) 0.65117(6) 0.0383(6) Uani 1 1 d .
C14 C 0.3798(2) 0.67034(10) 0.65975(7) 0.0428(7) Uani 1 1 d .
C15 C 0.4096(2) 0.62763(9) 0.67622(7) 0.0413(6) Uani 1 1 d .
C16 C 0.4993(2) 0.62229(9) 0.68362(7) 0.0394(6) Uani 1 1 d .
C17 C 0.5113(2) 0.59122(9) 0.71400(7) 0.0414(7) Uani 1 1 d .
C18 C 0.5865(2) 0.59304(9) 0.73361(7) 0.0412(7) Uani 1 1 d .
C19 C 0.6565(2) 0.62389(9) 0.72119(7) 0.0403(6) Uani 1 1 d .
C20 C 0.7406(2) 0.62772(11) 0.74402(9) 0.0469(7) Uani 1 1 d .
C21 C 0.7801(2) 0.67925(11) 0.74118(8) 0.0461(7) Uani 1 1 d .
C22 C 0.7883(2) 0.70058(12) 0.77658(9) 0.0487(7) Uani 1 1 d .
C23 C 0.7850(2) 0.75246(12) 0.78160(9) 0.0486(7) Uani 1 1 d .
C24 C 0.77677(19) 0.78381(11) 0.75113(9) 0.0451(6) Uani 1 1 d .
C25 C 0.72813(19) 0.82693(10) 0.76043(8) 0.0409(6) Uani 1 1 d .
C26 C 0.67577(19) 0.84848(9) 0.73582(7) 0.0376(6) Uani 1 1 d .
C27 C 0.66344(19) 0.82622(9) 0.70177(7) 0.0367(6) Uani 1 1 d .
C28 C 0.57492(19) 0.83166(8) 0.69112(6) 0.0336(5) Uani 1 1 d .
C29 C 0.53024(19) 0.86262(8) 0.71566(7) 0.0341(5) Uani 1 1 d .
C30 C 0.44212(19) 0.86019(8) 0.71900(7) 0.0335(5) Uani 1 1 d .
C31 C 0.4036(2) 0.87905(8) 0.75440(7) 0.0358(6) Uani 1 1 d .
C32 C 0.39353(19) 0.82961(9) 0.69446(7) 0.0357(6) Uani 1 1 d .
C33 C 0.3037(2) 0.74442(11) 0.66554(8) 0.0442(7) Uani 1 1 d .
C34 C 0.2988(2) 0.69123(11) 0.66972(8) 0.0445(7) Uani 1 1 d .
C35 C 0.2529(2) 0.66991(11) 0.69834(8) 0.0470(7) Uani 1 1 d .
C36 C 0.2865(2) 0.62657(10) 0.71587(8) 0.0470(7) Uani 1 1 d .
C37 C 0.3605(2) 0.60470(9) 0.70424(7) 0.0417(7) Uani 1 1 d .
C38 C 0.5797(2) 0.57456(9) 0.77234(7) 0.0436(7) Uani 1 1 d .
C39 C 0.7387(2) 0.77369(11) 0.81085(8) 0.0441(7) Uani 1 1 d .
C40 C 0.7056(2) 0.82610(10) 0.80060(7) 0.0412(6) Uani 1 1 d .
C41 C 0.7593(3) 0.67975(12) 0.64635(9) 0.0558(8) Uani 1 1 d .
C42 C 0.3871(3) 0.77287(12) 0.60903(8) 0.0571(9) Uani 1 1 d .
C43 C 0.8065(3) 0.58564(14) 0.73559(10) 0.0648(10) Uani 1 1 d .
C44 C 0.3806(2) 0.93510(10) 0.75520(8) 0.0459(7) Uani 1 1 d .
C45 C 0.5972(3) 0.51821(10) 0.77752(9) 0.0575(9) Uani 1 1 d .
C46 C 0.7561(3) 0.86739(13) 0.82116(9) 0.0557(8) Uani 1 1 d .
C47 C 0.3774(2) 0.97391(12) 0.99996(9) 0.0468(7) Uani 1 1 d .
C48 C 0.4053(2) 0.94605(10) 0.96937(8) 0.0421(6) Uani 1 1 d .
C49 C 0.4343(2) 0.97012(10) 0.93987(7) 0.0413(6) Uani 1 1 d .
C50 C 0.5086(2) 0.95199(10) 0.91646(7) 0.0389(6) Uani 1 1 d .
C51 C 0.55823(19) 1.00061(9) 0.90856(6) 0.0348(5) Uani 1 1 d .
C52 C 0.6464(2) 1.00497(9) 0.90642(6) 0.0367(6) Uani 1 1 d .
C53 C 0.6897(2) 1.05254(9) 0.91441(6) 0.0358(6) Uani 1 1 d .
C54 C 0.7793(2) 1.05660(9) 0.92293(7) 0.0385(6) Uani 1 1 d .
C55 C 0.8367(2) 1.01412(10) 0.90976(8) 0.0442(7) Uani 1 1 d .
C56 C 0.9133(2) 1.00551(12) 0.93589(9) 0.0484(7) Uani 1 1 d .
C57 C 0.9407(2) 1.03952(12) 0.95932(9) 0.0506(7) Uani 1 1 d .
C58 C 0.9692(2) 1.02497(13) 0.99467(10) 0.0560(8) Uani 1 1 d .
C59 C 0.9433(2) 1.06097(12) 1.02005(10) 0.0524(8) Uani 1 1 d .
C60 C 0.9153(2) 1.04607(12) 1.05402(9) 0.0512(8) Uani 1 1 d .
C61 C 0.8420(2) 1.07018(10) 1.06949(8) 0.0451(7) Uani 1 1 d .
C62 C 0.7881(2) 1.03525(9) 1.08740(7) 0.0415(7) Uani 1 1 d .
C63 C 0.6994(2) 1.04017(9) 1.08879(6) 0.0375(6) Uani 1 1 d .
C64 C 0.6577(2) 1.08242(9) 1.07145(6) 0.0375(6) Uani 1 1 d .
C65 C 0.5682(2) 1.08339(9) 1.06239(6) 0.0365(6) Uani 1 1 d .
C66 C 0.5379(2) 1.11009(8) 1.03250(7) 0.0363(6) Uani 1 1 d .
C67 C 0.4443(2) 1.10409(10) 1.01865(7) 0.0407(6) Uani 1 1 d .
C68 C 0.4460(2) 1.09671(10) 0.97800(7) 0.0390(6) Uani 1 1 d .
C69 C 0.40476(19) 1.05154(10) 0.96831(8) 0.0401(6) Uani 1 1 d .
C70 C 0.4316(2) 1.02375(10) 0.93881(7) 0.0406(6) Uani 1 1 d .
C71 C 0.5044(2) 1.04096(10) 0.91924(7) 0.0378(6) Uani 1 1 d .
C72 C 0.54244(19) 1.08579(9) 0.92769(6) 0.0361(6) Uani 1 1 d .
C73 C 0.63451(19) 1.09149(9) 0.92561(6) 0.0348(6) Uani 1 1 d .
C74 C 0.6630(2) 1.12750(9) 0.95050(7) 0.0366(6) Uani 1 1 d .
C75 C 0.7473(2) 1.12769(9) 0.96197(7) 0.0397(6) Uani 1 1 d .
C76 C 0.8089(2) 1.09319(10) 0.94610(7) 0.0396(6) Uani 1 1 d .
C77 C 0.9026(2) 1.09293(11) 0.96112(9) 0.0479(7) Uani 1 1 d .
C78 C 0.9002(2) 1.10158(11) 1.00171(9) 0.0474(7) Uani 1 1 d .
C79 C 0.8352(2) 1.12670(10) 1.01833(8) 0.0443(7) Uani 1 1 d .
C80 C 0.8035(2) 1.11019(10) 1.05206(7) 0.0433(7) Uani 1 1 d .
C81 C 0.7123(2) 1.11560(9) 1.05291(7) 0.0388(6) Uani 1 1 d .
C82 C 0.6832(2) 1.14104(8) 1.02191(7) 0.0380(6) Uani 1 1 d .
C83 C 0.5985(2) 1.13666(8) 1.01092(7) 0.0368(6) Uani 1 1 d .
C84 C 0.5831(2) 1.14804(9) 0.97104(7) 0.0385(6) Uani 1 1 d .
C85 C 0.51090(19) 1.11492(9) 0.95726(7) 0.0369(6) Uani 1 1 d .
C86 C 0.7631(2) 1.15344(9) 0.99813(8) 0.0428(6) Uani 1 1 d .
C87 C 0.4799(3) 0.92881(12) 0.88054(8) 0.0521(8) Uani 1 1 d .
C88 C 0.8644(3) 1.02100(13) 0.87024(9) 0.0589(9) Uani 1 1 d .
C89 C 0.3845(3) 1.14832(12) 1.02957(9) 0.0566(9) Uani 1 1 d .
C90 C 0.9629(2) 1.13111(14) 0.94225(10) 0.0599(9) Uani 1 1 d .
C91 C 0.5606(2) 1.20296(10) 0.96261(8) 0.0481(7) Uani 1 1 d .
C92 C 0.7859(3) 1.20977(10) 0.99606(9) 0.0527(8) 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
C13 C1 C9 118.5(2) . .
C13 C1 C2 119.2(2) . .
C9 C1 C2 117.6(2) . .
C16 C2 C3 117.3(2) . .
C16 C2 C1 116.8(3) . .
C3 C2 C1 122.8(2) . .
C19 C3 C2 120.7(3) . .
C19 C3 C4 122.6(3) . .
C2 C3 C4 116.0(2) . .
C5 C4 C3 110.6(2) . .
C5 C4 C8 101.6(2) . .
C3 C4 C8 110.2(2) . .
C5 C4 C41 114.7(3) . .
C3 C4 C41 111.6(2) . .
C8 C4 C41 107.7(2) . .
C21 C5 C6 119.9(3) . .
C21 C5 C4 123.1(3) . .
C6 C5 C4 108.8(3) . .
C7 C6 C24 117.6(3) . .
C7 C6 C5 109.3(3) . .
C24 C6 C5 121.0(3) . .
C27 C7 C6 120.8(2) . .
C27 C7 C8 119.2(3) . .
C6 C7 C8 110.5(2) . .
C9 C8 C7 122.6(2) . .
C9 C8 C4 123.9(2) . .
C7 C8 C4 108.4(3) . .
C8 C9 C1 118.5(2) . .
C8 C9 C10 119.4(2) . .
C1 C9 C10 117.3(2) . .
C28 C10 C11 116.8(2) . .
C28 C10 C9 117.0(3) . .
C11 C10 C9 122.9(2) . .
C32 C11 C10 120.7(2) . .
C32 C11 C12 123.3(3) . .
C10 C11 C12 115.4(2) . .
C33 C12 C11 110.3(2) . .
C33 C12 C42 115.1(3) . .
C11 C12 C42 111.9(2) . .
C33 C12 C13 101.1(2) . .
C11 C12 C13 110.2(2) . .
C42 C12 C13 107.7(3) . .
C1 C13 C14 122.7(3) . .
C1 C13 C12 124.1(2) . .
C14 C13 C12 108.7(3) . .
C15 C14 C34 120.4(3) . .
C15 C14 C13 118.9(3) . .
C34 C14 C13 110.4(3) . .
C14 C15 C16 119.6(3) . .
C14 C15 C37 120.7(3) . .
C16 C15 C37 109.1(3) . .
C2 C16 C15 122.8(3) . .
C2 C16 C17 120.8(3) . .
C15 C16 C17 110.1(3) . .
C18 C17 C16 121.1(3) . .
C18 C17 C38 126.4(2) . 3_656
C16 C17 C38 108.4(3) . 3_656
C17 C18 C19 118.6(2) . .
C17 C18 C38 115.9(3) . .
C19 C18 C38 123.0(3) . .
C3 C19 C18 120.0(3) . .
C3 C19 C20 120.3(3) . .
C18 C19 C20 118.9(3) . .
C21 C20 C19 110.8(2) . .
C21 C20 C43 113.3(3) . .
C19 C20 C43 112.5(3) . .
C21 C20 C36 101.1(2) . 3_656
C19 C20 C36 107.8(3) . 3_656
C43 C20 C36 110.8(3) . 3_656
C5 C21 C22 120.3(3) . .
C5 C21 C20 123.1(3) . .
C22 C21 C20 109.5(3) . .
C35 C22 C23 118.7(3) 3_656 .
C35 C22 C21 109.7(3) 3_656 .
C23 C22 C21 120.8(3) . .
C22 C23 C39 121.2(3) . .
C22 C23 C24 119.1(3) . .
C39 C23 C24 109.2(3) . .
C6 C24 C23 118.9(3) . .
C6 C24 C25 121.0(3) . .
C23 C24 C25 109.7(3) . .
C26 C25 C24 119.8(3) . .
C26 C25 C40 122.3(3) . .
C24 C25 C40 110.1(3) . .
C25 C26 C27 120.4(3) . .
C25 C26 C31 123.2(2) . 3_656
C27 C26 C31 109.8(2) . 3_656
C7 C27 C26 120.1(3) . .
C7 C27 C28 119.4(2) . .
C26 C27 C28 109.5(2) . .
C10 C28 C29 121.1(3) . .
C10 C28 C27 122.4(2) . .
C29 C28 C27 110.0(2) . .
C30 C29 C28 120.8(2) . .
C30 C29 C31 126.1(2) . 3_656
C28 C29 C31 108.3(2) . 3_656
C29 C30 C32 118.9(2) . .
C29 C30 C31 116.5(2) . .
C32 C30 C31 122.6(3) . .
C26 C31 C30 109.6(2) 3_656 .
C26 C31 C44 110.0(2) 3_656 .
C30 C31 C44 115.3(2) . .
C26 C31 C29 101.2(2) 3_656 3_656
C30 C31 C29 105.7(2) . 3_656
C44 C31 C29 114.1(2) . 3_656
C11 C32 C30 119.9(3) . .
C11 C32 C40 120.9(2) . 3_656
C30 C32 C40 118.1(3) . 3_656
C39 C33 C34 119.1(3) 3_656 .
C39 C33 C12 123.3(3) 3_656 .
C34 C33 C12 109.3(3) . .
C35 C34 C14 118.6(3) . .
C35 C34 C33 121.0(3) . .
C14 C34 C33 108.8(3) . .
C22 C35 C34 119.5(3) 3_656 .
C22 C35 C36 109.8(3) 3_656 .
C34 C35 C36 120.0(3) . .
C37 C36 C35 120.7(3) . .
C37 C36 C20 122.9(3) . 3_656
C35 C36 C20 109.0(3) . 3_656
C36 C37 C15 119.3(3) . .
C36 C37 C38 124.1(3) . 3_656
C15 C37 C38 109.7(3) . 3_656
C37 C38 C18 109.3(2) 3_656 .
C37 C38 C17 101.6(2) 3_656 3_656
C18 C38 C17 106.0(2) . 3_656
C37 C38 C45 110.5(3) 3_656 .
C18 C38 C45 115.1(2) . .
C17 C38 C45 113.4(3) 3_656 .
C33 C39 C23 120.4(3) 3_656 .
C33 C39 C40 122.5(3) 3_656 .
C23 C39 C40 110.0(3) . .
C32 C40 C25 109.8(2) 3_656 .
C32 C40 C39 110.6(2) 3_656 .
C25 C40 C39 100.4(2) . .
C32 C40 C46 112.9(2) 3_656 .
C25 C40 C46 110.9(3) . .
C39 C40 C46 111.6(2) . .
F1 C41 F3 107.1(3) . .
F1 C41 F2 107.9(3) . .
F3 C41 F2 108.1(3) . .
F1 C41 C4 111.0(3) . .
F3 C41 C4 112.7(3) . .
F2 C41 C4 110.0(2) . .
F5 C42 F4 106.9(3) . .
F5 C42 F6 107.8(3) . .
F4 C42 F6 107.3(3) . .
F5 C42 C12 112.6(3) . .
F4 C42 C12 111.7(3) . .
F6 C42 C12 110.2(2) . .
F9 C43 F7 107.4(4) . .
F9 C43 F8 108.4(3) . .
F7 C43 F8 107.2(3) . .
F9 C43 C20 110.8(3) . .
F7 C43 C20 111.6(3) . .
F8 C43 C20 111.2(3) . .
F12 C44 F10 107.9(3) . .
F12 C44 F11 107.3(3) . .
F10 C44 F11 107.1(2) . .
F12 C44 C31 111.1(2) . .
F10 C44 C31 112.8(2) . .
F11 C44 C31 110.4(3) . .
F13 C45 F14 108.3(3) . .
F13 C45 F15 106.1(3) . .
F14 C45 F15 106.6(3) . .
F13 C45 C38 113.7(3) . .
F14 C45 C38 111.3(3) . .
F15 C45 C38 110.4(3) . .
F18 C46 F16 108.6(3) . .
F18 C46 F17 107.6(3) . .
F16 C46 F17 105.1(3) . .
F18 C46 C40 111.3(3) . .
F16 C46 C40 111.6(3) . .
F17 C46 C40 112.3(3) . .
C47 C47 C69 118.5(3) 4_577 4_577
C47 C47 C48 121.8(4) 4_577 .
C69 C47 C48 108.7(3) 4_577 .
C49 C48 C47 119.6(3) . .
C49 C48 C67 121.9(3) . 4_577
C47 C48 C67 110.2(2) . 4_577
C48 C49 C70 119.5(3) . .
C48 C49 C50 124.1(3) . .
C70 C49 C50 109.2(3) . .
C49 C50 C65 110.5(2) . 4_577
C49 C50 C87 114.6(3) . .
C65 C50 C87 111.3(2) 4_577 .
C49 C50 C51 101.9(2) . .
C65 C50 C51 109.4(2) 4_577 .
C87 C50 C51 108.6(2) . .
C52 C51 C71 121.8(2) . .
C52 C51 C50 125.1(2) . .
C71 C51 C50 108.1(2) . .
C51 C52 C53 120.7(2) . .
C51 C52 C63 118.0(2) . 4_577
C53 C52 C63 116.5(3) . 4_577
C73 C53 C54 117.2(2) . .
C73 C53 C52 116.0(3) . .
C54 C53 C52 123.3(2) . .
C76 C54 C53 120.9(2) . .
C76 C54 C55 123.0(3) . .
C53 C54 C55 115.5(3) . .
C54 C55 C62 110.5(2) . 4_577
C54 C55 C56 110.4(3) . .
C62 C55 C56 101.3(2) 4_577 .
C54 C55 C88 112.0(2) . .
C62 C55 C88 107.7(3) 4_577 .
C56 C55 C88 114.3(3) . .
C57 C56 C60 119.0(3) . 4_577
C57 C56 C55 123.3(3) . .
C60 C56 C55 109.1(3) 4_577 .
C56 C57 C58 120.4(3) . .
C56 C57 C77 123.1(3) . .
C58 C57 C77 109.0(3) . .
C58 C58 C59 118.0(4) 4_577 .
C58 C58 C57 121.3(4) 4_577 .
C59 C58 C57 109.9(3) . .
C60 C59 C58 119.8(3) . .
C60 C59 C78 120.4(3) . .
C58 C59 C78 109.3(3) . .
C59 C60 C61 118.7(3) . .
C59 C60 C56 121.4(3) . 4_577
C61 C60 C56 108.6(3) . 4_577
C80 C61 C62 119.2(3) . .
C80 C61 C60 120.0(3) . .
C62 C61 C60 110.3(3) . .
C63 C62 C61 122.1(3) . .
C63 C62 C55 124.5(2) . 4_577
C61 C62 C55 109.1(3) . 4_577
C62 C63 C64 119.7(2) . .
C62 C63 C52 118.2(3) . 4_577
C64 C63 C52 117.2(3) . 4_577
C81 C64 C65 116.6(2) . .
C81 C64 C63 117.1(3) . .
C65 C64 C63 123.1(2) . .
C66 C65 C64 121.3(3) . .
C66 C65 C50 121.9(3) . 4_577
C64 C65 C50 116.3(2) . 4_577
C65 C66 C83 119.5(3) . .
C65 C66 C67 121.4(3) . .
C83 C66 C67 118.3(2) . .
C68 C67 C66 109.4(2) . .
C68 C67 C48 100.3(2) . 4_577
C66 C67 C48 110.9(2) . 4_577
C68 C67 C89 111.6(2) . .
C66 C67 C89 112.5(2) . .
C48 C67 C89 111.5(3) 4_577 .
C85 C68 C69 119.6(2) . .
C85 C68 C67 122.2(3) . .
C69 C68 C67 110.9(3) . .
C70 C69 C68 122.1(3) . .
C70 C69 C47 118.8(3) . 4_577
C68 C69 C47 109.4(3) . 4_577
C69 C70 C71 117.7(3) . .
C69 C70 C49 121.6(3) . .
C71 C70 C49 108.6(3) . .
C72 C71 C70 120.3(2) . .
C72 C71 C51 119.3(3) . .
C70 C71 C51 110.6(2) . .
C71 C72 C73 120.1(2) . .
C71 C72 C85 120.8(3) . .
C73 C72 C85 108.5(2) . .
C53 C73 C74 121.4(3) . .
C53 C73 C72 122.0(3) . .
C74 C73 C72 110.2(2) . .
C75 C74 C73 120.2(3) . .
C75 C74 C84 126.5(2) . .
C73 C74 C84 109.0(3) . .
C74 C75 C76 119.1(3) . .
C74 C75 C86 115.3(3) . .
C76 C75 C86 123.0(3) . .
C54 C76 C75 119.8(3) . .
C54 C76 C77 121.9(3) . .
C75 C76 C77 117.4(3) . .
C78 C77 C76 109.6(3) . .
C78 C77 C90 111.2(3) . .
C76 C77 C90 112.8(2) . .
C78 C77 C57 101.1(2) . .
C76 C77 C57 109.7(3) . .
C90 C77 C57 111.8(3) . .
C79 C78 C59 119.8(3) . .
C79 C78 C77 123.1(3) . .
C59 C78 C77 109.9(3) . .
C78 C79 C80 120.0(3) . .
C78 C79 C86 123.0(3) . .
C80 C79 C86 109.9(3) . .
C61 C80 C81 119.4(3) . .
C61 C80 C79 120.8(3) . .
C81 C80 C79 109.1(3) . .
C64 C81 C80 122.4(3) . .
C64 C81 C82 121.5(3) . .
C80 C81 C82 110.2(3) . .
C83 C82 C81 120.1(3) . .
C83 C82 C86 126.8(2) . .
C81 C82 C86 108.8(3) . .
C82 C83 C66 119.6(2) . .
C82 C83 C84 114.8(3) . .
C66 C83 C84 123.2(3) . .
C85 C84 C83 108.9(2) . .
C85 C84 C74 101.5(2) . .
C83 C84 C74 106.6(2) . .
C85 C84 C91 109.4(2) . .
C83 C84 C91 114.9(2) . .
C74 C84 C91 114.7(2) . .
C68 C85 C72 119.2(2) . .
C68 C85 C84 124.0(2) . .
C72 C85 C84 109.7(3) . .
C79 C86 C75 109.6(2) . .
C79 C86 C82 100.9(2) . .
C75 C86 C82 106.3(2) . .
C79 C86 C92 108.9(2) . .
C75 C86 C92 115.6(2) . .
C82 C86 C92 114.5(2) . .
F19 C87 F21 106.7(3) . .
F19 C87 F20 108.2(3) . .
F21 C87 F20 108.3(3) . .
F19 C87 C50 111.0(3) . .
F21 C87 C50 112.3(3) . .
F20 C87 C50 110.2(2) . .
F24 C88 F23 108.0(3) . .
F24 C88 F22 107.0(3) . .
F23 C88 F22 107.4(3) . .
F24 C88 C55 112.6(3) . .
F23 C88 C55 110.6(2) . .
F22 C88 C55 111.0(3) . .
F26 C89 F25 107.4(3) . .
F26 C89 F27 107.4(3) . .
F25 C89 F27 107.8(3) . .
F26 C89 C67 112.8(3) . .
F25 C89 C67 110.7(3) . .
F27 C89 C67 110.6(3) . .
F29 C90 F28 108.1(3) . .
F29 C90 F30 106.1(3) . .
F28 C90 F30 107.3(3) . .
F29 C90 C77 112.1(3) . .
F28 C90 C77 110.4(3) . .
F30 C90 C77 112.5(3) . .
F31 C91 F33 106.7(3) . .
F31 C91 F32 107.3(2) . .
F33 C91 F32 107.9(3) . .
F31 C91 C84 111.8(3) . .
F33 C91 C84 110.5(2) . .
F32 C91 C84 112.5(2) . .
F36 C92 F34 107.0(3) . .
F36 C92 F35 107.6(3) . .
F34 C92 F35 107.9(3) . .
F36 C92 C86 111.5(3) . .
F34 C92 C86 112.2(2) . .
F35 C92 C86 110.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C41 1.318(4) .
F2 C41 1.332(4) .
F3 C41 1.320(4) .
F4 C42 1.329(5) .
F5 C42 1.307(4) .
F6 C42 1.342(4) .
F7 C43 1.317(5) .
F8 C43 1.328(5) .
F9 C43 1.311(5) .
F10 C44 1.326(4) .
F11 C44 1.327(4) .
F12 C44 1.325(4) .
F13 C45 1.315(4) .
F14 C45 1.325(4) .
F15 C45 1.364(5) .
F16 C46 1.316(4) .
F17 C46 1.335(4) .
F18 C46 1.310(5) .
F19 C87 1.322(4) .
F20 C87 1.332(4) .
F21 C87 1.327(4) .
F22 C88 1.337(5) .
F23 C88 1.333(4) .
F24 C88 1.305(4) .
F25 C89 1.321(5) .
F26 C89 1.308(4) .
F27 C89 1.340(4) .
F28 C90 1.319(5) .
F29 C90 1.298(4) .
F30 C90 1.323(5) .
F31 C91 1.314(4) .
F32 C91 1.333(4) .
F33 C91 1.332(3) .
F34 C92 1.331(4) .
F35 C92 1.331(4) .
F36 C92 1.325(4) .
C1 C13 1.375(4) .
C1 C9 1.459(3) .
C1 C2 1.463(4) .
C2 C16 1.404(4) .
C2 C3 1.418(4) .
C3 C19 1.405(4) .
C3 C4 1.532(4) .
C4 C5 1.530(4) .
C4 C8 1.548(4) .
C4 C41 1.549(4) .
C5 C21 1.346(4) .
C5 C6 1.448(4) .
C6 C7 1.406(4) .
C6 C24 1.417(4) .
C7 C27 1.397(4) .
C7 C8 1.425(4) .
C8 C9 1.371(4) .
C9 C10 1.478(4) .
C10 C28 1.409(3) .
C10 C11 1.429(4) .
C11 C32 1.394(4) .
C11 C12 1.533(4) .
C12 C33 1.530(4) .
C12 C42 1.533(4) .
C12 C13 1.550(4) .
C13 C14 1.419(4) .
C14 C15 1.385(4) .
C14 C34 1.415(5) .
C15 C16 1.410(5) .
C15 C37 1.431(4) .
C16 C17 1.423(4) .
C17 C18 1.367(5) .
C17 C38 1.554(4) 3_656
C18 C19 1.436(4) .
C18 C38 1.533(4) .
C19 C20 1.551(5) .
C20 C21 1.521(4) .
C20 C43 1.553(4) .
C20 C36 1.555(4) 3_656
C21 C22 1.447(4) .
C22 C35 1.401(5) 3_656
C22 C23 1.414(4) .
C23 C39 1.423(4) .
C23 C24 1.424(5) .
C24 C25 1.426(4) .
C25 C26 1.352(4) .
C25 C40 1.539(4) .
C26 C27 1.419(4) .
C26 C31 1.516(4) 3_656
C27 C28 1.423(4) .
C28 C29 1.417(4) .
C29 C30 1.360(4) .
C29 C31 1.573(4) 3_656
C30 C32 1.441(4) .
C30 C31 1.534(4) .
C31 C26 1.516(4) 3_656
C31 C44 1.554(3) .
C31 C29 1.573(4) 3_656
C32 C40 1.535(4) 3_656
C33 C39 1.350(5) 3_656
C33 C34 1.446(4) .
C34 C35 1.403(4) .
C35 C22 1.401(5) 3_656
C35 C36 1.437(4) .
C36 C37 1.351(5) .
C36 C20 1.555(4) 3_656
C37 C38 1.506(4) 3_656
C38 C37 1.506(4) 3_656
C38 C17 1.554(4) 3_656
C38 C45 1.557(4) .
C39 C33 1.350(5) 3_656
C39 C40 1.551(4) .
C40 C32 1.535(4) 3_656
C40 C46 1.560(4) .
C47 C47 1.409(6) 4_577
C47 C69 1.432(4) 4_577
C47 C48 1.433(4) .
C48 C49 1.354(4) .
C48 C67 1.546(4) 4_577
C49 C70 1.449(4) .
C49 C50 1.518(4) .
C50 C65 1.540(4) 4_577
C50 C87 1.544(4) .
C50 C51 1.546(4) .
C51 C52 1.361(4) .
C51 C71 1.424(4) .
C52 C53 1.476(4) .
C52 C63 1.476(3) 4_577
C53 C73 1.413(4) .
C53 C54 1.416(4) .
C54 C76 1.390(4) .
C54 C55 1.528(4) .
C55 C62 1.531(4) 4_577
C55 C56 1.544(5) .
C55 C88 1.547(4) .
C56 C57 1.336(5) .
C56 C60 1.443(4) 4_577
C57 C58 1.445(5) .
C57 C77 1.557(5) .
C58 C58 1.406(6) 4_577
C58 C59 1.414(5) .
C59 C60 1.398(5) .
C59 C78 1.452(4) .
C60 C61 1.422(5) .
C60 C56 1.443(4) 4_577
C61 C80 1.392(4) .
C61 C62 1.421(4) .
C62 C63 1.369(5) .
C62 C55 1.531(4) 4_577
C63 C64 1.459(4) .
C63 C52 1.476(3) 4_577
C64 C81 1.408(4) .
C64 C65 1.416(4) .
C65 C66 1.407(4) .
C65 C50 1.540(4) 4_577
C66 C83 1.424(4) .
C66 C67 1.535(4) .
C67 C68 1.531(4) .
C67 C48 1.546(4) 4_577
C67 C89 1.561(4) .
C68 C85 1.353(4) .
C68 C69 1.421(4) .
C69 C70 1.394(4) .
C69 C47 1.432(4) 4_577
C70 C71 1.414(4) .
C71 C72 1.380(4) .
C72 C73 1.423(4) .
C72 C85 1.439(3) .
C73 C74 1.414(4) .
C74 C75 1.363(4) .
C74 C84 1.549(4) .
C75 C76 1.453(4) .
C75 C86 1.538(4) .
C76 C77 1.543(5) .
C77 C78 1.534(5) .
C77 C90 1.554(4) .
C78 C79 1.357(5) .
C79 C80 1.421(4) .
C79 C86 1.521(4) .
C80 C81 1.409(5) .
C81 C82 1.418(4) .
C82 C83 1.367(4) .
C82 C86 1.551(4) .
C83 C84 1.539(4) .
C84 C85 1.514(4) .
C84 C91 1.555(3) .
C86 C92 1.562(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.221 -0.006 -0.001 4677 365
2 0.673 0.000 0.000 48 5
3 0.327 0.000 0.500 48 5
4 1.000 0.226 0.750 48 7
5 0.500 0.274 0.250 48 7
6 0.173 0.500 0.000 48 5
7 0.827 0.500 0.500 48 5
8 0.500 0.726 0.750 48 7
9 0.000 0.774 0.250 48 7
