#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/26/7102671.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_7102671
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            'C25 H30.5 F0.5 O2'
_chemical_formula_weight         372.49
_chemical_name_common            p-tert-butyl-calix(4)arene*fluorobenzene
_chemical_name_systematic
;
p-tert-butyl-calix[4]arene*fluorobenzene
;
_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                 89.9750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0102(8)
_cell_length_b                   13.1981(6)
_cell_length_c                   18.0381(8)
_cell_measurement_temperature    173(2)
_cell_volume                     4287.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CD 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     0.71070
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50031
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         11349
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.125
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0920P)²+0.7498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                6861
_reflns_number_total             11349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401269k.txt
_cod_data_source_block           p2c_b
_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_original_formula_sum        'C25 H30.50 F0.50 O2'
_cod_database_code               7102671
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 0.03266(3) 0.45994(4) 0.15178(3) 0.03325(17) Uani 1 1 d . A 1
O2 O 0.09981(3) 0.45740(4) 0.28359(3) 0.03432(17) Uani 1 1 d . A 1
O3 O 0.53437(3) 0.55656(4) 0.14948(3) 0.03373(17) Uani 1 1 d . B 1
O4 O 0.40162(3) 0.55383(4) 0.21540(3) 0.03410(17) Uani 1 1 d . B 1
C1 C 0.04465(5) 0.54690(6) 0.11010(4) 0.0280(2) Uani 1 1 d . A 1
C2 C 0.11542(5) 0.58804(6) 0.10888(4) 0.0280(2) Uani 1 1 d . A 1
C3 C 0.12859(5) 0.67177(7) 0.06363(5) 0.0310(2) Uani 1 1 d . A 1
H3A H 0.1771 0.7000 0.0622 0.037 Uiso 1 1 calc R A 1
C5 C 0.00249(5) 0.67266(6) 0.02446(5) 0.0305(2) Uani 1 1 d . A 1
H5 H -0.0365 0.7015 -0.0040 0.037 Uiso 1 1 calc R A 1
C6 C -0.01302(5) 0.58923(6) 0.06861(4) 0.0281(2) Uani 1 1 d . . 1
C8 C 0.17739(5) 0.54560(6) 0.15740(4) 0.0285(2) Uani 1 1 d . A 1
H8A H 0.1717 0.4711 0.1609 0.034 Uiso 1 1 calc R A 1
H8B H 0.2258 0.5597 0.1335 0.034 Uiso 1 1 calc R A 1
C21 C 0.13846(5) 0.54693(6) 0.29374(5) 0.0275(2) Uani 1 1 d . A 1
C22 C 0.13734(5) 0.59085(6) 0.36462(5) 0.0280(2) Uani 1 1 d . A 1
C23 C 0.17859(5) 0.67813(7) 0.37547(5) 0.0308(2) Uani 1 1 d . A 1
H23 H 0.1781 0.7087 0.4231 0.037 Uiso 1 1 calc R A 1
C25 C 0.21867(5) 0.67773(7) 0.24986(5) 0.0303(2) Uani 1 1 d . A 1
H25 H 0.2461 0.7077 0.2106 0.036 Uiso 1 1 calc R A 1
C26 C 0.17784(5) 0.59004(6) 0.23524(5) 0.0274(2) Uani 1 1 d . A 1
C28 C 0.09182(5) 0.54704(7) 0.42827(5) 0.0313(2) Uani 1 1 d . . 1
H28A H 0.1172 0.5621 0.4757 0.038 Uiso 1 1 calc R . 1
H28B H 0.0894 0.4725 0.4228 0.038 Uiso 1 1 calc R . 1
C41 C 0.54526(5) 0.46562(6) 0.11232(4) 0.0283(2) Uani 1 1 d . B 1
C42 C 0.61544(5) 0.42204(6) 0.11403(5) 0.0279(2) Uani 1 1 d . B 1
C43 C 0.62661(5) 0.33211(7) 0.07535(5) 0.0316(2) Uani 1 1 d . B 1
H43 H 0.6744 0.3017 0.0766 0.038 Uiso 1 1 calc R B 1
C45 C 0.50152(5) 0.33124(7) 0.03453(5) 0.0308(2) Uani 1 1 d . B 1
H45 H 0.4624 0.3007 0.0072 0.037 Uiso 1 1 calc R B 1
C46 C 0.48712(5) 0.42065(7) 0.07253(4) 0.0285(2) Uani 1 1 d . B 1
C48 C 0.67788(5) 0.46723(7) 0.15963(5) 0.0294(2) Uani 1 1 d . . 1
H48A H 0.6714 0.5416 0.1621 0.035 Uiso 1 1 calc R . 1
H48B H 0.7258 0.4534 0.1347 0.035 Uiso 1 1 calc R . 1
C61 C 0.36053(5) 0.46628(6) 0.20407(5) 0.0268(2) Uani 1 1 d . B 1
C62 C 0.36065(5) 0.42352(6) 0.13311(5) 0.0273(2) Uani 1 1 d . B 1
C63 C 0.31688(5) 0.33834(6) 0.12092(5) 0.0297(2) Uani 1 1 d . B 1
H63 H 0.3163 0.3091 0.0728 0.036 Uiso 1 1 calc R B 1
C65 C 0.27671(5) 0.33910(7) 0.24673(5) 0.0312(2) Uani 1 1 d . B 1
H65 H 0.2483 0.3101 0.2857 0.037 Uiso 1 1 calc R B 1
C66 C 0.31949(5) 0.42462(6) 0.26181(5) 0.0274(2) Uani 1 1 d . . 1
C68 C 0.40925(5) 0.46505(7) 0.07134(5) 0.0298(2) Uani 1 1 d . B 1
H68A H 0.4125 0.5396 0.0762 0.036 Uiso 1 1 calc R B 1
H68B H 0.3858 0.4498 0.0230 0.036 Uiso 1 1 calc R B 1
C4 C 0.07275(5) 0.71563(7) 0.02028(5) 0.0332(2) Uani 1 1 d . A 1
C7 C 0.09010(10) 0.80335(17) -0.02345(10) 0.0374(5) Uani 0.4846(10) 1 d P C 2
C9 C 0.02722(14) 0.8456(2) -0.07032(15) 0.0705(8) Uani 0.4846(10) 1 d P C 2
H9A H -0.0129 0.8692 -0.0379 0.106 Uiso 0.4846(10) 1 calc PR C 2
H9B H 0.0083 0.7925 -0.1033 0.106 Uiso 0.4846(10) 1 calc PR C 2
H9C H 0.0456 0.9025 -0.1001 0.106 Uiso 0.4846(10) 1 calc PR C 2
C10 C 0.15331(13) 0.77406(19) -0.08410(12) 0.0524(7) Uani 0.4846(10) 1 d P C 2
H10A H 0.1977 0.7492 -0.0585 0.079 Uiso 0.4846(10) 1 calc PR C 2
H10B H 0.1661 0.8342 -0.1133 0.079 Uiso 0.4846(10) 1 calc PR C 2
H10C H 0.1343 0.7211 -0.1171 0.079 Uiso 0.4846(10) 1 calc PR C 2
C11 C 0.12545(14) 0.89692(16) 0.01902(13) 0.0534(7) Uani 0.4846(10) 1 d P C 2
H11A H 0.1692 0.8744 0.0468 0.080 Uiso 0.4846(10) 1 calc PR C 2
H11B H 0.0888 0.9254 0.0534 0.080 Uiso 0.4846(10) 1 calc PR C 2
H11C H 0.1402 0.9488 -0.0169 0.080 Uiso 0.4846(10) 1 calc PR C 2
C24 C 0.22093(5) 0.72333(7) 0.31955(5) 0.0326(2) Uani 1 1 d . A 1
C27 C 0.26769(6) 0.81774(8) 0.33680(5) 0.0428(3) Uani 1 1 d . A 1
C29 C 0.30668(7) 0.85843(10) 0.26785(7) 0.0673(4) Uani 1 1 d . A 1
H29A H 0.3362 0.9181 0.2811 0.101 Uiso 1 1 calc R A 1
H29B H 0.2695 0.8773 0.2306 0.101 Uiso 1 1 calc R A 1
H29C H 0.3394 0.8060 0.2475 0.101 Uiso 1 1 calc R A 1
C30 C 0.32621(6) 0.79012(10) 0.39420(7) 0.0611(4) Uani 1 1 d . A 1
H30A H 0.3563 0.8500 0.4057 0.092 Uiso 1 1 calc R A 1
H30B H 0.3583 0.7365 0.3744 0.092 Uiso 1 1 calc R A 1
H30C H 0.3018 0.7661 0.4394 0.092 Uiso 1 1 calc R A 1
C31 C 0.21740(7) 0.90138(8) 0.36851(7) 0.0585(4) Uani 1 1 d . A 1
H31A H 0.2474 0.9613 0.3799 0.088 Uiso 1 1 calc R A 1
H31B H 0.1934 0.8769 0.4139 0.088 Uiso 1 1 calc R A 1
H31C H 0.1794 0.9192 0.3319 0.088 Uiso 1 1 calc R A 1
C44 C 0.57031(5) 0.28470(7) 0.03469(5) 0.0328(2) Uani 1 1 d . B 1
C47 C 0.58681(5) 0.18702(8) -0.00801(6) 0.0445(3) Uani 1 1 d . B 1
C49 C 0.64354(7) 0.20911(10) -0.06878(7) 0.0658(4) Uani 1 1 d . B 1
H49A H 0.6886 0.2373 -0.0465 0.099 Uiso 1 1 calc R B 1
H49B H 0.6226 0.2580 -0.1039 0.099 Uiso 1 1 calc R B 1
H49C H 0.6557 0.1462 -0.0949 0.099 Uiso 1 1 calc R B 1
C50 C 0.62106(7) 0.10687(9) 0.04669(8) 0.0633(4) Uani 1 1 d . B 1
H50A H 0.6660 0.1348 0.0694 0.095 Uiso 1 1 calc R B 1
H50B H 0.6336 0.0451 0.0193 0.095 Uiso 1 1 calc R B 1
H50C H 0.5849 0.0907 0.0855 0.095 Uiso 1 1 calc R B 1
C51 C 0.51718(7) 0.13941(10) -0.03987(8) 0.0812(4) Uani 1 1 d . B 1
H51A H 0.5302 0.0766 -0.0658 0.122 Uiso 1 1 calc R B 1
H51B H 0.4939 0.1867 -0.0748 0.122 Uiso 1 1 calc R B 1
H51C H 0.4824 0.1242 0.0004 0.122 Uiso 1 1 calc R B 1
C64 C 0.27394(5) 0.29413(7) 0.17634(5) 0.0322(2) Uani 1 1 d . B 1
C67 C 0.22267(7) 0.20343(9) 0.16639(7) 0.0365(3) Uani 0.7682(10) 1 d P B 1
C69 C 0.23180(10) 0.15754(12) 0.08823(8) 0.0638(5) Uani 0.7682(10) 1 d P B 1
H69A H 0.2210 0.2094 0.0509 0.096 Uiso 0.7682(10) 1 calc PR B 1
H69B H 0.1973 0.1007 0.0823 0.096 Uiso 0.7682(10) 1 calc PR B 1
H69C H 0.2829 0.1334 0.0819 0.096 Uiso 0.7682(10) 1 calc PR B 1
C70 C 0.24061(9) 0.12114(10) 0.22274(9) 0.0573(5) Uani 0.7682(10) 1 d P B 1
H70A H 0.2348 0.1483 0.2730 0.086 Uiso 0.7682(10) 1 calc PR B 1
H70B H 0.2919 0.0983 0.2157 0.086 Uiso 0.7682(10) 1 calc PR B 1
H70C H 0.2067 0.0638 0.2159 0.086 Uiso 0.7682(10) 1 calc PR B 1
C71 C 0.14147(7) 0.23435(11) 0.17489(9) 0.0509(4) Uani 0.7682(10) 1 d P B 1
H71A H 0.1337 0.2638 0.2242 0.076 Uiso 0.7682(10) 1 calc PR B 1
H71B H 0.1097 0.1746 0.1691 0.076 Uiso 0.7682(10) 1 calc PR B 1
H71C H 0.1288 0.2846 0.1369 0.076 Uiso 0.7682(10) 1 calc PR B 1
C7B C 0.08795(12) 0.80673(13) -0.03833(11) 0.0370(5) Uani 0.5154(10) 1 d P A 1
C9B C 0.02691(14) 0.89020(16) -0.01621(14) 0.0593(7) Uani 0.5154(10) 1 d P A 1
H9B1 H -0.0229 0.8615 -0.0224 0.089 Uiso 0.5154(10) 1 calc PR C 1
H9B2 H 0.0324 0.9496 -0.0483 0.089 Uiso 0.5154(10) 1 calc PR C 1
H9B3 H 0.0340 0.9104 0.0356 0.089 Uiso 0.5154(10) 1 calc PR C 1
C10B C 0.07413(14) 0.76943(18) -0.11563(12) 0.0594(7) Uani 0.5154(10) 1 d P A 1
H10D H 0.1091 0.7148 -0.1272 0.089 Uiso 0.5154(10) 1 calc PR C 1
H10E H 0.0811 0.8253 -0.1508 0.089 Uiso 0.5154(10) 1 calc PR C 1
H10F H 0.0232 0.7439 -0.1194 0.089 Uiso 0.5154(10) 1 calc PR C 1
C11B C 0.16186(14) 0.84791(18) -0.02581(16) 0.0762(8) Uani 0.5154(10) 1 d P A 1
H11D H 0.1991 0.7959 -0.0368 0.114 Uiso 0.5154(10) 1 calc PR C 1
H11E H 0.1665 0.8691 0.0261 0.114 Uiso 0.5154(10) 1 calc PR C 1
H11F H 0.1697 0.9065 -0.0583 0.114 Uiso 0.5154(10) 1 calc PR C 1
C67B C 0.2300(3) 0.1933(3) 0.1507(2) 0.0365(3) Uani 0.2318(10) 1 d P B 2
C69B C 0.2771(3) 0.1161(3) 0.1196(3) 0.0563(15) Uani 0.2318(10) 1 d P B 2
H69D H 0.3133 0.0942 0.1569 0.085 Uiso 0.2318(10) 1 calc PR B 2
H69E H 0.3033 0.1434 0.0764 0.085 Uiso 0.2318(10) 1 calc PR B 2
H69F H 0.2467 0.0581 0.1045 0.085 Uiso 0.2318(10) 1 calc PR B 2
C70B C 0.1936(3) 0.1553(4) 0.2260(3) 0.0660(14) Uani 0.2318(10) 1 d P B 2
H70D H 0.1630 0.2096 0.2471 0.099 Uiso 0.2318(10) 1 calc PR B 2
H70E H 0.2328 0.1371 0.2612 0.099 Uiso 0.2318(10) 1 calc PR B 2
H70F H 0.1624 0.0959 0.2162 0.099 Uiso 0.2318(10) 1 calc PR B 2
C71B C 0.16981(3) 0.23397(14) 0.09950(3) 0.0647(16) Uani 0.2318(10) 1 d P B 2
H71D H 0.1407 0.2855 0.1257 0.097 Uiso 0.2318(10) 1 calc PR B 2
H71E H 0.1371 0.1784 0.0843 0.097 Uiso 0.2318(10) 1 calc PR B 2
H71F H 0.1928 0.2642 0.0555 0.097 Uiso 0.2318(10) 1 calc PR B 2
H2 H 0.0887 0.4499 0.2501 0.100 Uiso 1 1 d R B 1
H1 H -0.0100 0.4503 0.1681 0.100 Uiso 1 1 d R B 1
H3 H 0.4911 0.5564 0.1714 0.100 Uiso 1 1 d R B 1
H4 H 0.4119 0.5520 0.2597 0.100 Uiso 1 1 d R B 1
F200 F 0.88599(3) 0.93800(14) 0.33451(3) 0.2443(11) Uani 0.4509(6) 1 d PRDU D
-3
C201 C 0.94246(2) 0.91037(7) 0.29319(3) 0.0653(8) Uani 0.4509(6) 1 d PGDU D -3
C202 C 0.96247(2) 0.80887(7) 0.28834(3) 0.0563(7) Uani 0.4509(6) 1 d PGDU D -3
H202 H 0.9352 0.7592 0.3150 0.068 Uiso 0.4509(6) 1 calc PR D -3
C203 C 1.02234(2) 0.78010(7) 0.24448(3) 0.0446(7) Uani 0.4509(6) 1 d PGDU D -3
H203 H 1.0360 0.7107 0.2412 0.053 Uiso 0.4509(6) 1 calc PR D -3
C204 C 1.06220(3) 0.85284(7) 0.20546(3) 0.0590(8) Uani 0.4509(6) 1 d PGDU D -3
H204 H 1.1031 0.8332 0.1755 0.071 Uiso 0.4509(6) 1 calc PR D -3
C205 C 1.04220(3) 0.95434(7) 0.21030(3) 0.0648(9) Uani 0.4509(6) 1 d PGDU D -3
H205 H 1.0694 1.0041 0.1836 0.078 Uiso 0.4509(6) 1 calc PR D -3
C206 C 0.98233(2) 0.98311(7) 0.25417(3) 0.0618(10) Uani 0.4509(6) 1 d PGDU D -3
H206 H 0.9687 1.0525 0.2575 0.074 Uiso 0.4509(6) 1 calc PR D -3
F300 F 0.58301(4) 0.08143(7) 0.36704(6) 0.1836(9) Uani 0.4655(6) 1 d PGDU E -4
C301 C 0.54103(2) 0.10239(6) 0.30839(3) 0.0574(7) Uani 0.4655(6) 1 d PGDU E -4
C302 C 0.50501(2) 0.02496(7) 0.27053(3) 0.0500(7) Uani 0.4655(6) 1 d PGDU E -4
H302 H 0.5103 -0.0432 0.2865 0.060 Uiso 0.4655(6) 1 calc PR E -4
C303 C 0.46119(3) 0.04731(7) 0.20925(3) 0.0572(8) Uani 0.4655(6) 1 d PGDU E -4
H303 H 0.4366 -0.0056 0.1834 0.069 Uiso 0.4655(6) 1 calc PR E -4
C304 C 0.45339(3) 0.14708(7) 0.18584(3) 0.0795(10) Uani 0.4655(6) 1 d PGDU E -4
H304 H 0.4234 0.1624 0.1440 0.095 Uiso 0.4655(6) 1 calc PR E -4
C305 C 0.48942(2) 0.22451(7) 0.22371(3) 0.1037(14) Uani 0.4655(6) 1 d PGDU E -4
H305 H 0.4841 0.2927 0.2077 0.124 Uiso 0.4655(6) 1 calc PR E -4
C306 C 0.53323(2) 0.20217(6) 0.28498(3) 0.0898(10) Uani 0.4655(6) 1 d PGDU E -4
H306 H 0.5579 0.2551 0.3109 0.108 Uiso 0.4655(6) 1 calc PR E -4
F210 F 1.05950(4) 0.88380(8) 0.38312(7) 0.069(4) Uiso 0.0491(6) 1 d PGD D -5
C211 C 1.02903(2) 0.88112(9) 0.31617(3) 0.0269(14) Uiso 0.0491(6) 1 d PGD D -5
C212 C 0.99494(2) 0.96674(9) 0.28693(3) 0.0269(14) Uiso 0.0491(6) 1 d PGD D -5
H212 H 0.9934 1.0277 0.3149 0.032 Uiso 0.0491(6) 1 calc PR D -5
C213 C 0.96318(2) 0.96319(9) 0.21676(3) 0.0269(14) Uiso 0.0491(6) 1 d PGD D -5
H213 H 0.9399 1.0217 0.1968 0.032 Uiso 0.0491(6) 1 calc PR D -5
C214 C 0.96551(2) 0.87401(9) 0.17582(3) 0.0269(14) Uiso 0.0491(6) 1 d PGD D -5
H214 H 0.9438 0.8716 0.1279 0.032 Uiso 0.0491(6) 1 calc PR D -5
C215 C 0.99960(2) 0.78840(9) 0.20506(3) 0.0269(14) Uiso 0.0491(6) 1 d PGD D -5
H215 H 1.0012 0.7275 0.1771 0.032 Uiso 0.0491(6) 1 calc PR D -5
C216 C 1.03136(2) 0.79195(9) 0.27523(3) 0.0269(14) Uiso 0.0491(6) 1 d PGD D -5
H216 H 1.0547 0.7334 0.2952 0.032 Uiso 0.0491(6) 1 calc PR D -5
F310 F 0.50268(4) -0.08363(9) 0.25915(5) 0.056(3) Uiso 0.0345(6) 1 d PRD E -6
C311 C 0.49236(4) 0.01612(13) 0.25751(5) 0.042(3) Uiso 0.0345(6) 1 d PGD E -6
C312 C 0.4429(2) 0.06125(14) 0.3066(2) 0.042(3) Uiso 0.0345(6) 1 d PGD E -6
H312 H 0.4165 0.0208 0.3413 0.051 Uiso 0.0345(6) 1 calc PR E -6
C313 C 0.4321(2) 0.16551(14) 0.3049(3) 0.042(3) Uiso 0.0345(6) 1 d PGD E -6
H313 H 0.3983 0.1963 0.3385 0.051 Uiso 0.0345(6) 1 calc PR E -6
C314 C 0.47075(9) 0.22463(13) 0.25416(13) 0.042(3) Uiso 0.0345(6) 1 d PGD E -6
H314 H 0.4634 0.2959 0.2530 0.051 Uiso 0.0345(6) 1 calc PR E -6
C315 C 0.5202(2) 0.17951(14) 0.20505(14) 0.042(3) Uiso 0.0345(6) 1 d PGD E -6
H315 H 0.5466 0.2199 0.1703 0.051 Uiso 0.0345(6) 1 calc PR E -6
C316 C 0.5310(2) 0.07525(14) 0.20673(17) 0.042(3) Uiso 0.0345(6) 1 d PGD E -6
H316 H 0.5648 0.0444 0.1732 0.051 Uiso 0.0345(6) 1 calc PR E -6
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_3
C2 C1 O1 118.36(7) .
C2 C1 C6 121.26(8) .
O1 C1 C6 120.34(7) .
C1 C2 C3 118.43(8) .
C1 C2 C8 121.36(7) .
C3 C2 C8 120.19(7) .
C2 C3 C4 122.20(8) .
C6 C5 C4 122.58(8) .
C5 C6 C1 118.38(8) .
C5 C6 C28 119.87(7) 2
C1 C6 C28 121.74(7) 2
C26 C8 C2 113.08(7) .
O2 C21 C26 120.32(7) .
O2 C21 C22 117.78(7) .
C26 C21 C22 121.89(8) .
C23 C22 C21 117.70(8) .
C23 C22 C28 119.83(8) .
C21 C22 C28 122.46(7) .
C22 C23 C24 123.06(8) .
C26 C25 C24 122.92(8) .
C21 C26 C25 117.63(8) .
C21 C26 C8 122.60(7) .
C25 C26 C8 119.78(7) .
C22 C28 C6 112.91(7) 2
C42 C41 O3 118.40(7) .
C42 C41 C46 121.07(8) .
O3 C41 C46 120.51(8) .
C41 C42 C43 118.26(8) .
C41 C42 C48 121.63(7) .
C43 C42 C48 120.03(8) .
C42 C43 C44 122.66(8) .
C44 C45 C46 122.92(8) .
C45 C46 C41 118.23(8) .
C45 C46 C68 119.51(8) .
C41 C46 C68 122.24(8) .
C42 C48 C66 112.48(7) 2_655
O4 C61 C66 120.17(7) .
O4 C61 C62 118.05(7) .
C66 C61 C62 121.77(8) .
C63 C62 C61 118.05(8) .
C63 C62 C68 120.15(7) .
C61 C62 C68 121.75(7) .
C62 C63 C64 122.69(8) .
C66 C65 C64 122.65(8) .
C61 C66 C65 117.90(8) .
C61 C66 C48 122.25(8) 2_655
C65 C66 C48 119.82(7) 2_655
C62 C68 C46 112.44(7) .
C5 C4 C3 117.12(8) .
C5 C4 C7B 119.40(10) .
C3 C4 C7B 123.29(10) .
C9 C7 C11 106.39(18) .
C9 C7 C10 103.59(16) .
C11 C7 C10 103.24(17) .
C25 C24 C23 116.76(8) .
C25 C24 C27 123.30(8) .
C23 C24 C27 119.93(8) .
C30 C27 C29 108.68(9) .
C30 C27 C24 108.87(9) .
C29 C27 C24 111.87(8) .
C30 C27 C31 109.08(9) .
C29 C27 C31 108.74(9) .
C24 C27 C31 109.55(9) .
C45 C44 C43 116.86(8) .
C45 C44 C47 123.15(8) .
C43 C44 C47 119.98(8) .
C51 C47 C49 111.13(10) .
C51 C47 C44 112.29(9) .
C49 C47 C44 109.28(9) .
C51 C47 C50 106.49(9) .
C49 C47 C50 108.45(9) .
C44 C47 C50 109.08(9) .
C63 C64 C65 116.93(8) .
C63 C64 C67 125.57(9) .
C65 C64 C67 117.48(8) .
C64 C67 C70 110.69(10) .
C64 C67 C71 111.05(10) .
C70 C67 C71 109.10(11) .
C64 C67 C69 110.61(10) .
C70 C67 C69 107.91(11) .
C71 C67 C69 107.37(12) .
C11B C7B C10B 114.8(2) .
C11B C7B C9B 109.34(17) .
C10B C7B C9B 110.01(18) .
C11B C7B C4 109.23(16) .
C10B C7B C4 109.53(14) .
C9B C7B C4 103.34(14) .
C69B C67B C71B 115.6(4) .
C69B C67B C70B 110.7(4) .
C71B C67B C70B 109.6(3) .
F200 C201 C202 120.28(8) .
F200 C201 C206 119.72(8) .
C202 C201 C206 120.0 .
C203 C202 C201 120.0 .
C202 C203 C204 120.0 .
C205 C204 C203 120.0 .
C206 C205 C204 120.0 .
C205 C206 C201 120.0 .
F300 C301 C302 120.24(5) .
F300 C301 C306 119.76(5) .
C302 C301 C306 120.0 .
C301 C302 C303 120.0 .
C304 C303 C302 120.0 .
C303 C304 C305 120.0 .
C306 C305 C304 120.0 .
C305 C306 C301 120.0 .
F210 C211 C212 120.42(7) .
F210 C211 C216 119.58(7) .
C212 C211 C216 120.0 .
C211 C212 C213 120.0 .
C212 C213 C214 120.0 .
C215 C214 C213 120.0 .
C214 C215 C216 120.0 .
C215 C216 C211 120.0 .
F310 C311 C312 119.97(6) .
F310 C311 C316 120.03(6) .
C312 C311 C316 120.0 .
C311 C312 C313 120.0 .
C312 C313 C314 120.0 .
C313 C314 C315 120.0 .
C316 C315 C314 120.0 .
C315 C316 C311 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.3888(10) .
O2 C21 1.3836(10) .
O3 C41 1.3887(10) .
O4 C61 1.3873(10) .
C1 C2 1.3857(12) .
C1 C6 1.3969(12) .
C2 C3 1.3941(12) .
C2 C8 1.5252(12) .
C3 C4 1.3994(12) .
C5 C6 1.3873(12) .
C5 C4 1.3887(12) .
C6 C28 1.5255(12) 2
C8 C26 1.5217(12) .
C21 C26 1.3926(12) .
C21 C22 1.4040(12) .
C22 C23 1.3846(12) .
C22 C28 1.5244(12) .
C23 C24 1.3980(12) .
C25 C26 1.3965(12) .
C25 C24 1.3944(12) .
C28 C6 1.5255(12) 2
C41 C42 1.3889(12) .
C41 C46 1.4016(12) .
C42 C43 1.3914(12) .
C42 C48 1.5159(12) .
C43 C44 1.3993(12) .
C45 C44 1.3828(12) .
C45 C46 1.3891(12) .
C46 C68 1.5201(12) .
C48 C66 1.5254(12) 2_655
C61 C66 1.3901(12) .
C61 C62 1.3988(12) .
C62 C63 1.3906(12) .
C62 C68 1.5191(12) .
C63 C64 1.3919(12) .
C65 C66 1.3935(12) .
C65 C64 1.4024(12) .
C66 C48 1.5254(12) 2_655
C4 C7B 1.624(2) .
C7 C9 1.520(3) .
C7 C11 1.587(3) .
C7 C10 1.625(3) .
C24 C27 1.5359(13) .
C27 C30 1.5219(16) .
C27 C29 1.5257(16) .
C27 C31 1.5380(16) .
C44 C47 1.5309(14) .
C47 C51 1.5161(16) .
C47 C49 1.5261(16) .
C47 C50 1.5727(16) .
C64 C67 1.5224(15) .
C67 C70 1.5224(19) .
C67 C71 1.5261(19) .
C67 C69 1.5431(19) .
C7B C11B 1.456(3) .
C7B C10B 1.500(3) .
C7B C9B 1.607(3) .
C67B C69B 1.439(7) .
C67B C71B 1.523(5) .
C67B C70B 1.589(6) .
F200 C201 1.3124 .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
F300 C301 1.3297(11) .
C301 C302 1.3900 .
C301 C306 1.3900 .
C302 C303 1.3900 .
C303 C304 1.3900 .
C304 C305 1.3900 .
C305 C306 1.3900 .
F210 C211 1.3274(12) .
C211 C212 1.3900 .
C211 C216 1.3900 .
C212 C213 1.3900 .
C213 C214 1.3900 .
C214 C215 1.3900 .
C215 C216 1.3900 .
F310 C311 1.330(2) .
C311 C312 1.3900 .
C311 C316 1.3900 .
C312 C313 1.3900 .
C313 C314 1.3900 .
C314 C315 1.3900 .
C315 C316 1.3900 .
