#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180128 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/26/7102669.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_7102669
loop_
_publ_author_name
'Enright, Gary D'
'Udachin, Konstantin A'
'Ripmeester, John A'
_publ_section_title
;
 Electrostatic and short-range interactions compete in directing the
 structure of p-tert-butylcalix[4]arene inclusion compounds of
 fluorinated benzenes.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1360
_journal_page_last               1361
_journal_paper_doi               10.1039/b401269k
_journal_year                    2004
_chemical_formula_sum            'C50 H57 F5 O4'
_chemical_formula_weight         816.96
_chemical_name_common            p-tert-butyl-calix(4)arene*pentafluorobenzene
_chemical_name_systematic
;
p-tert-butyl-calix[4]arene*pentafluorobenzene
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 90.262(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9842(18)
_cell_length_b                   13.6634(14)
_cell_length_c                   17.9165(18)
_cell_measurement_temperature    273(2)
_cell_volume                     4402.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD Bruker Smart 1000'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39044
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                4269
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401269k.txt
_cod_data_source_block           p2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
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/c
_cod_database_code               7102669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
O1 O 0.03470(15) 0.55954(18) 0.14752(15) 0.0347(7) Uani 1 1 d . . .
H01 H -0.0077 0.5632 0.1640 0.052 Uiso 1 1 calc R . .
O2 O 0.09779(15) 0.55524(18) 0.28430(15) 0.0346(7) Uani 1 1 d . . .
H02 H 0.0876 0.5602 0.2398 0.052 Uiso 1 1 calc R . .
O3 O 0.60176(15) 0.46637(18) 0.28332(15) 0.0331(7) Uani 1 1 d . . .
H03 H 0.5822 0.4649 0.2419 0.050 Uiso 1 1 calc R . .
O4 O 0.53093(15) 0.47103(19) 0.15222(14) 0.0330(7) Uani 1 1 d . . .
H04 H 0.4880 0.4720 0.1673 0.049 Uiso 1 1 calc R . .
C1 C 0.0440(2) 0.4699(3) 0.1121(2) 0.0263(10) Uani 1 1 d . . .
C2 C -0.0146(2) 0.4256(3) 0.0740(2) 0.0300(10) Uani 1 1 d . . .
C3 C -0.0011(2) 0.3363(3) 0.0381(2) 0.0316(10) Uani 1 1 d . . .
H3 H -0.0397 0.3061 0.0123 0.038 Uiso 1 1 calc R . .
C4 C 0.0680(2) 0.2914(3) 0.0401(2) 0.0302(10) Uani 1 1 d . . .
C5 C 0.1237(2) 0.3386(3) 0.0790(2) 0.0282(10) Uani 1 1 d . . .
H5 H 0.1703 0.3092 0.0812 0.034 Uiso 1 1 calc R . .
C6 C 0.1142(2) 0.4276(3) 0.1150(2) 0.0273(10) Uani 1 1 d . . .
C7 C 0.0826(2) 0.1931(3) 0.0000(2) 0.0400(11) Uani 1 1 d . . .
C8 C -0.0924(2) 0.4697(3) 0.0708(2) 0.0307(10) Uani 1 1 d . . .
H8A H -0.0889 0.5403 0.0753 0.037 Uiso 1 1 calc R . .
H8B H -0.1149 0.4549 0.0228 0.037 Uiso 1 1 calc R . .
C9 C 0.1178(3) 0.1198(3) 0.0556(3) 0.0519(13) Uani 1 1 d . . .
H9A H 0.1629 0.1469 0.0756 0.078 Uiso 1 1 calc R . .
H9B H 0.1286 0.0596 0.0302 0.078 Uiso 1 1 calc R . .
H9C H 0.0836 0.1073 0.0955 0.078 Uiso 1 1 calc R . .
C10 C 0.1370(3) 0.2107(4) -0.0637(3) 0.0530(13) Uani 1 1 d . . .
H10A H 0.1140 0.2516 -0.1008 0.080 Uiso 1 1 calc R . .
H10B H 0.1505 0.1492 -0.0857 0.080 Uiso 1 1 calc R . .
H10C H 0.1808 0.2425 -0.0446 0.080 Uiso 1 1 calc R . .
C11 C 0.0119(3) 0.1474(4) -0.0313(3) 0.0642(16) Uani 1 1 d . . .
H11A H -0.0084 0.1891 -0.0694 0.096 Uiso 1 1 calc R . .
H11B H -0.0238 0.1398 0.0080 0.096 Uiso 1 1 calc R . .
H11C H 0.0232 0.0845 -0.0523 0.096 Uiso 1 1 calc R . .
C21 C 0.1408(2) 0.4716(3) 0.2959(2) 0.0278(10) Uani 1 1 d . . .
C22 C 0.1822(2) 0.4324(3) 0.2381(2) 0.0256(9) Uani 1 1 d . . .
C23 C 0.2258(2) 0.3503(3) 0.2531(2) 0.0283(10) Uani 1 1 d . . .
H23 H 0.2536 0.3233 0.2146 0.034 Uiso 1 1 calc R . .
C24 C 0.2294(2) 0.3068(3) 0.3239(2) 0.0297(10) Uani 1 1 d . . .
C25 C 0.1868(2) 0.3486(3) 0.3799(2) 0.0303(10) Uani 1 1 d . . .
H25 H 0.1882 0.3211 0.4274 0.036 Uiso 1 1 calc R . .
C26 C 0.1418(2) 0.4306(3) 0.3676(2) 0.0290(10) Uani 1 1 d . . .
C27 C 0.2805(2) 0.2179(3) 0.3364(2) 0.0354(11) Uani 1 1 d . . .
C28 C 0.1780(2) 0.4723(3) 0.1587(2) 0.0273(10) Uani 1 1 d . . .
H28A H 0.1718 0.5427 0.1605 0.033 Uiso 1 1 calc R . .
H28B H 0.2244 0.4584 0.1333 0.033 Uiso 1 1 calc R . .
C29 C 0.2686(3) 0.1707(3) 0.4132(2) 0.0555(14) Uani 1 1 d . . .
H29A H 0.2992 0.1134 0.4176 0.083 Uiso 1 1 calc R . .
H29B H 0.2173 0.1527 0.4185 0.083 Uiso 1 1 calc R . .
H29C H 0.2819 0.2165 0.4516 0.083 Uiso 1 1 calc R . .
C30 C 0.3617(2) 0.2518(3) 0.3320(3) 0.0451(12) Uani 1 1 d . . .
H30A H 0.3941 0.1965 0.3384 0.068 Uiso 1 1 calc R . .
H30B H 0.3714 0.2988 0.3707 0.068 Uiso 1 1 calc R . .
H30C H 0.3706 0.2813 0.2843 0.068 Uiso 1 1 calc R . .
C31 C 0.2661(3) 0.1407(3) 0.2755(3) 0.0475(13) Uani 1 1 d . . .
H31A H 0.3011 0.0880 0.2809 0.071 Uiso 1 1 calc R . .
H31B H 0.2718 0.1701 0.2272 0.071 Uiso 1 1 calc R . .
H31C H 0.2165 0.1157 0.2803 0.071 Uiso 1 1 calc R . .
C41 C 0.6393(2) 0.5548(3) 0.2924(2) 0.0269(10) Uani 1 1 d . . .
C42 C 0.6377(2) 0.5982(3) 0.3633(2) 0.0271(10) Uani 1 1 d . . .
C43 C 0.6772(2) 0.6852(3) 0.3727(2) 0.0304(10) Uani 1 1 d . . .
H43 H 0.6769 0.7150 0.4194 0.037 Uiso 1 1 calc R . .
C44 C 0.7170(2) 0.7295(3) 0.3158(2) 0.0305(10) Uani 1 1 d . . .
C45 C 0.7163(2) 0.6827(3) 0.2464(2) 0.0288(10) Uani 1 1 d . . .
H45 H 0.7427 0.7105 0.2073 0.035 Uiso 1 1 calc R . .
C46 C 0.6772(2) 0.5952(3) 0.2336(2) 0.0263(10) Uani 1 1 d . . .
C47 C 0.7613(2) 0.8241(3) 0.3306(2) 0.0378(11) Uani 1 1 d . . .
C48 C 0.5942(2) 0.5553(3) 0.4286(2) 0.0298(10) Uani 1 1 d . . .
H48A H 0.5927 0.4846 0.4234 0.036 Uiso 1 1 calc R . .
H48B H 0.6202 0.5703 0.4747 0.036 Uiso 1 1 calc R . .
C49 C 0.7957(3) 0.8662(4) 0.2601(3) 0.0600(15) Uani 1 1 d . . .
H49A H 0.8311 0.8206 0.2403 0.090 Uiso 1 1 calc R . .
H49B H 0.8203 0.9267 0.2717 0.090 Uiso 1 1 calc R . .
H49C H 0.7574 0.8778 0.2237 0.090 Uiso 1 1 calc R . .
C50 C 0.7096(3) 0.9028(3) 0.3641(3) 0.0534(13) Uani 1 1 d . . .
H50A H 0.6902 0.8799 0.4108 0.080 Uiso 1 1 calc R . .
H50B H 0.6693 0.9153 0.3302 0.080 Uiso 1 1 calc R . .
H50C H 0.7372 0.9620 0.3721 0.080 Uiso 1 1 calc R . .
C51 C 0.8237(3) 0.8016(4) 0.3867(3) 0.0559(14) Uani 1 1 d . . .
H51A H 0.8025 0.7772 0.4322 0.084 Uiso 1 1 calc R . .
H51B H 0.8512 0.8604 0.3971 0.084 Uiso 1 1 calc R . .
H51C H 0.8564 0.7533 0.3661 0.084 Uiso 1 1 calc R . .
C61 C 0.5437(2) 0.5526(3) 0.1082(2) 0.0281(10) Uani 1 1 d . . .
C62 C 0.6148(2) 0.5906(3) 0.1051(2) 0.0254(9) Uani 1 1 d . . .
C63 C 0.6280(2) 0.6680(3) 0.0570(2) 0.0277(10) Uani 1 1 d . . .
H63 H 0.6761 0.6927 0.0538 0.033 Uiso 1 1 calc R . .
C64 C 0.5729(2) 0.7103(3) 0.0133(2) 0.0296(10) Uani 1 1 d . . .
C65 C 0.5019(2) 0.6720(3) 0.0190(2) 0.0311(10) Uani 1 1 d . . .
H65 H 0.4640 0.6993 -0.0097 0.037 Uiso 1 1 calc R . .
C66 C 0.4851(2) 0.5935(3) 0.0661(2) 0.0262(10) Uani 1 1 d . . .
C67 C 0.5877(2) 0.7955(3) -0.0419(2) 0.0341(10) Uani 1 1 d . . .
C68 C 0.6773(2) 0.5512(3) 0.1554(2) 0.0268(10) Uani 1 1 d . . .
H68A H 0.6723 0.4807 0.1593 0.032 Uiso 1 1 calc R . .
H68B H 0.7248 0.5648 0.1321 0.032 Uiso 1 1 calc R . .
C69 C 0.5766(3) 0.7577(3) -0.1216(2) 0.0478(12) Uani 1 1 d . . .
H69A H 0.6111 0.7056 -0.1310 0.072 Uiso 1 1 calc R . .
H69B H 0.5850 0.8100 -0.1563 0.072 Uiso 1 1 calc R . .
H69C H 0.5267 0.7337 -0.1273 0.072 Uiso 1 1 calc R . .
C70 C 0.5315(3) 0.8787(3) -0.0276(3) 0.0517(13) Uani 1 1 d . . .
H70A H 0.5359 0.9003 0.0233 0.078 Uiso 1 1 calc R . .
H70B H 0.4820 0.8552 -0.0365 0.078 Uiso 1 1 calc R . .
H70C H 0.5418 0.9324 -0.0605 0.078 Uiso 1 1 calc R . .
C71 C 0.6652(3) 0.8350(4) -0.0343(3) 0.0615(15) Uani 1 1 d . . .
H71A H 0.6724 0.8603 0.0152 0.092 Uiso 1 1 calc R . .
H71B H 0.6725 0.8866 -0.0700 0.092 Uiso 1 1 calc R . .
H71C H 0.7004 0.7836 -0.0433 0.092 Uiso 1 1 calc R . .
F1 F 0.5061(13) 0.6872(3) 0.2535(16) 0.082(2) Uani 0.50 1 d PD A -1
F2 F 0.5981(3) 0.8186(5) 0.1661(3) 0.085(2) Uani 0.50 1 d PD A -1
F5 F 0.3890(4) 0.9537(5) 0.3526(3) 0.086(2) Uani 0.50 1 d PD A -1
F4 F 0.4707(4) 1.0792(3) 0.2690(4) 0.082(3) Uani 0.50 1 d PD A -1
F3 F 0.5737(4) 1.0075(5) 0.1748(4) 0.081(2) Uani 0.50 1 d PD A -1
C101 C 0.5050(7) 0.7852(4) 0.2510(8) 0.0389(17) Uani 0.50 1 d PD A -1
C102 C 0.5459(4) 0.8482(7) 0.2094(5) 0.0459(16) Uiso 0.50 1 d PD A -1
C103 C 0.5335(5) 0.9456(7) 0.2165(5) 0.045(4) Uani 0.50 1 d PD A -1
C104 C 0.4814(6) 0.9818(6) 0.2642(8) 0.049(5) Uani 0.50 1 d PD A -1
C105 C 0.4405(6) 0.9173(7) 0.3063(5) 0.049(3) Uani 0.50 1 d PD A -1
C106 C 0.4522(6) 0.8184(7) 0.2997(6) 0.0459(16) Uiso 0.50 1 d PD A -1
H106 H 0.4247 0.7744 0.3280 0.055 Uiso 0.50 1 calc PR A -1
F11 F 0.0042(11) 0.3138(3) 0.2612(9) 0.078(3) Uani 0.50 1 d PD B -3
F12 F 0.0810(3) 0.1850(5) 0.3486(4) 0.081(2) Uani 0.50 1 d PD B -3
F13 F 0.0743(4) -0.0050(6) 0.3270(4) 0.090(2) Uani 0.50 1 d PD B -3
F14 F -0.0194(4) -0.0780(4) 0.2192(4) 0.088(3) Uani 0.50 1 d PD B -3
F15 F -0.1002(4) 0.0458(6) 0.1338(4) 0.093(2) Uani 0.50 1 d PD B -3
C201 C -0.0017(7) 0.2163(4) 0.2526(8) 0.051(2) Uani 0.50 1 d PD B -3
C202 C 0.0370(5) 0.1503(10) 0.2939(6) 0.075(6) Uani 0.50 1 d PD B -3
C203 C 0.0318(5) 0.0531(8) 0.2838(6) 0.055(4) Uani 0.50 1 d PD B -3
C204 C -0.0107(9) 0.0184(7) 0.2285(7) 0.066(6) Uani 0.50 1 d PD B -3
C205 C -0.0554(7) 0.0803(8) 0.1888(7) 0.067(4) Uani 0.50 1 d PD B -3
C206 C -0.0476(7) 0.1791(9) 0.1982(6) 0.040(3) Uani 0.50 1 d PD B -3
H206 H -0.0739 0.2216 0.1673 0.048 Uiso 0.50 1 calc PR B -3
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'
O O 0.0106 0.0060 '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
C6 C1 O1 117.5(3) . .
C6 C1 C2 121.5(4) . .
O1 C1 C2 121.0(3) . .
C1 C2 C3 118.1(4) . .
C1 C2 C8 122.6(4) . .
C3 C2 C8 119.2(4) . .
C4 C3 C2 122.1(4) . .
C5 C4 C3 117.0(4) . .
C5 C4 C7 121.2(4) . .
C3 C4 C7 121.8(4) . .
C4 C5 C6 123.7(4) . .
C5 C6 C1 117.5(4) . .
C5 C6 C28 119.9(4) . .
C1 C6 C28 122.5(3) . .
C11 C7 C10 109.1(4) . .
C11 C7 C4 112.6(3) . .
C10 C7 C4 108.7(4) . .
C11 C7 C9 108.1(4) . .
C10 C7 C9 108.8(3) . .
C4 C7 C9 109.5(3) . .
C26 C8 C2 112.0(3) 2 .
C22 C21 O2 120.4(3) . .
C22 C21 C26 121.7(4) . .
O2 C21 C26 117.9(3) . .
C21 C22 C23 118.1(4) . .
C21 C22 C28 122.3(3) . .
C23 C22 C28 119.5(3) . .
C22 C23 C24 122.6(4) . .
C25 C24 C23 117.1(4) . .
C25 C24 C27 123.4(4) . .
C23 C24 C27 119.5(3) . .
C24 C25 C26 122.4(4) . .
C25 C26 C21 118.0(4) . .
C25 C26 C8 120.5(4) . 2
C21 C26 C8 121.4(4) . 2
C30 C27 C29 108.0(4) . .
C30 C27 C24 108.8(3) . .
C29 C27 C24 112.1(3) . .
C30 C27 C31 109.2(3) . .
C29 C27 C31 108.9(4) . .
C24 C27 C31 109.8(3) . .
C6 C28 C22 111.9(3) . .
C46 C41 O3 120.0(3) . .
C46 C41 C42 122.5(4) . .
O3 C41 C42 117.4(3) . .
C43 C42 C41 117.2(4) . .
C43 C42 C48 119.9(3) . .
C41 C42 C48 122.9(4) . .
C44 C43 C42 123.2(4) . .
C43 C44 C45 116.9(4) . .
C43 C44 C47 120.5(3) . .
C45 C44 C47 122.6(3) . .
C44 C45 C46 122.5(4) . .
C41 C46 C45 117.7(4) . .
C41 C46 C68 123.4(3) . .
C45 C46 C68 118.9(3) . .
C49 C47 C51 108.7(4) . .
C49 C47 C44 112.7(3) . .
C51 C47 C44 108.7(4) . .
C49 C47 C50 107.9(4) . .
C51 C47 C50 108.9(4) . .
C44 C47 C50 109.8(3) . .
C66 C48 C42 113.6(3) 2_655 .
C62 C61 O4 118.7(4) . .
C62 C61 C66 121.3(4) . .
O4 C61 C66 119.9(4) . .
C61 C62 C63 118.2(4) . .
C61 C62 C68 121.3(3) . .
C63 C62 C68 120.4(4) . .
C62 C63 C64 123.1(4) . .
C65 C64 C63 117.3(4) . .
C65 C64 C67 119.5(4) . .
C63 C64 C67 123.3(4) . .
C64 C65 C66 122.4(4) . .
C65 C66 C61 117.7(4) . .
C65 C66 C48 120.4(4) . 2_655
C61 C66 C48 121.9(4) . 2_655
C71 C67 C69 108.8(4) . .
C71 C67 C70 109.2(4) . .
C69 C67 C70 108.8(4) . .
C71 C67 C64 112.0(3) . .
C69 C67 C64 108.6(3) . .
C70 C67 C64 109.4(3) . .
C46 C68 C62 113.4(3) . .
F1 C101 C102 130.1(16) . .
F1 C101 C106 108.7(15) . .
C102 C101 C106 121.2(7) . .
F2 C102 C103 119.1(9) . .
F2 C102 C101 122.0(9) . .
C103 C102 C101 118.8(8) . .
F3 C103 C102 118.5(9) . .
F3 C103 C104 119.6(8) . .
C102 C103 C104 121.9(8) . .
F4 C104 C103 119.8(8) . .
F4 C104 C105 121.4(9) . .
C103 C104 C105 118.8(8) . .
F5 C105 C106 121.7(8) . .
F5 C105 C104 118.3(9) . .
C106 C105 C104 120.0(9) . .
C101 C106 C105 119.2(9) . .
F11 C201 C202 123.7(13) . .
F11 C201 C206 119.7(13) . .
C202 C201 C206 116.5(8) . .
F12 C202 C203 119.1(11) . .
F12 C202 C201 117.6(12) . .
C203 C202 C201 123.3(9) . .
C204 C203 F13 122.7(10) . .
C204 C203 C202 119.3(9) . .
F13 C203 C202 117.8(10) . .
C203 C204 F14 120.5(9) . .
C203 C204 C205 120.0(9) . .
F14 C204 C205 118.6(11) . .
F15 C205 C204 120.6(11) . .
F15 C205 C206 119.6(10) . .
C204 C205 C206 119.2(11) . .
C205 C206 C201 121.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.389(4) .
O2 C21 1.395(5) .
O3 C41 1.393(5) .
O4 C61 1.385(5) .
C1 C6 1.388(5) .
C1 C2 1.393(5) .
C2 C3 1.401(6) .
C2 C8 1.525(5) .
C3 C4 1.386(5) .
C4 C5 1.379(5) .
C4 C7 1.545(6) .
C5 C6 1.387(5) .
C6 C28 1.515(5) .
C7 C11 1.522(6) .
C7 C10 1.526(6) .
C7 C9 1.546(6) .
C8 C26 1.516(5) 2
C21 C22 1.385(5) .
C21 C26 1.402(6) .
C22 C23 1.394(5) .
C22 C28 1.525(5) .
C23 C24 1.402(5) .
C24 C25 1.389(5) .
C24 C27 1.539(5) .
C25 C26 1.399(5) .
C26 C8 1.516(5) 2
C27 C30 1.535(6) .
C27 C29 1.536(6) .
C27 C31 1.539(6) .
C41 C46 1.373(5) .
C41 C42 1.403(5) .
C42 C43 1.395(6) .
C42 C48 1.527(5) .
C43 C44 1.386(5) .
C44 C45 1.398(6) .
C44 C47 1.541(6) .
C45 C46 1.406(5) .
C46 C68 1.524(5) .
C47 C49 1.523(6) .
C47 C51 1.535(6) .
C47 C50 1.544(6) .
C48 C66 1.521(5) 2_655
C61 C62 1.382(6) .
C61 C66 1.407(5) .
C62 C63 1.385(5) .
C62 C68 1.535(5) .
C63 C64 1.386(5) .
C64 C65 1.384(6) .
C64 C67 1.552(5) .
C65 C66 1.399(6) .
C66 C48 1.521(5) 2_655
C67 C71 1.501(6) .
C67 C69 1.530(6) .
C67 C70 1.543(6) .
F1 C101 1.339(6) .
F2 C102 1.286(9) .
F5 C105 1.342(9) .
F4 C104 1.347(8) .
F3 C103 1.342(10) .
C101 C102 1.357(12) .
C101 C106 1.369(14) .
C102 C103 1.356(11) .
C103 C104 1.364(12) .
C104 C105 1.376(12) .
C105 C106 1.373(12) .
F11 C201 1.345(7) .
F12 C202 1.343(10) .
F13 C203 1.344(10) .
F14 C204 1.337(10) .
F15 C205 1.355(11) .
C201 C202 1.356(14) .
C201 C206 1.372(14) .
C202 C203 1.345(14) .
C203 C204 1.336(14) .
C204 C205 1.365(14) .
C205 C206 1.367(14) .
