#------------------------------------------------------------------------------
#$Date: 2020-04-08 08:39:14 +0300 (Wed, 08 Apr 2020) $
#$Revision: 250496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557753.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1557753
loop_
_publ_author_name
'Feightner, Kylie'
'Powell, Douglas R.'
'Burba, Christopher M.'
_publ_section_title
;
2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diol
;
_journal_coeditor_code LH4054
_journal_issue 4
_journal_name_full IUCrData
_journal_page_first x200445
_journal_paper_doi 10.1107/S2414314620004459
_journal_volume 5
_journal_year 2020
_chemical_absolute_configuration unk
_chemical_formula_iupac 'C6 H6 F8 O4'
_chemical_formula_moiety 'C6 H6 F8 O4'
_chemical_formula_sum 'C6 H6 F8 O4'
_chemical_formula_weight 294.11
_chemical_name_systematic
;
2,2,3,3,4,4,5,5-Octafluorohexane-1,6-diol
;
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 91.146(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.3009(8)
_cell_length_b 8.6250(12)
_cell_length_c 10.6976(14)
_cell_measurement_reflns_used 9936
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 30.51
_cell_measurement_theta_min 3.03
_cell_volume 489.00(12)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker Photon II CMOS'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0492
_diffrn_reflns_av_unetI/netI 0.0396
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 14748
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.534
_diffrn_reflns_theta_min 3.034
_diffrn_source 'microfocus sealed tube'
_exptl_absorpt_coefficient_mu 0.251
_exptl_absorpt_correction_T_max 0.7461
_exptl_absorpt_correction_T_min 0.5432
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.997
_exptl_crystal_description plate
_exptl_crystal_F_000 292
_exptl_crystal_size_max 0.492
_exptl_crystal_size_mid 0.490
_exptl_crystal_size_min 0.052
_refine_diff_density_max 0.647
_refine_diff_density_min -0.401
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack 0.5(6)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.001
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 170
_refine_ls_number_reflns 2985
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.001
_refine_ls_R_factor_all 0.0389
_refine_ls_R_factor_gt 0.0379
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0982
_refine_ls_wR_factor_ref 0.0998
_reflns_number_gt 2896
_reflns_number_total 2985
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file lh4054sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 1557753
_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 0.886
_shelx_estimated_absorpt_t_max 0.987
_shelx_hkl_file
;
1 0 0 145.249 9.80227 7
1 0 0 168.774 9.68428 9
1 0 0 144.948 9.68755 3
1 0 0 159.711 9.59849 4
-1 0 0 153.791 9.68202 1
-1 0 0 156.856 9.61086 4
-1 0 0 152.154 9.82210 7
-1 0 0 167.972 9.68793 9
1 0 0 152.790 9.68386 1
-2 0 0 1806.34 126.814 10
3 0 0 43.7453 3.41272 3
3 0 0 48.5301 3.46740 1
3 0 0 49.8775 3.86981 7
-3 0 0 44.2291 3.17337 4
-3 0 0 50.4654 3.45957 1
3 0 0 37.3365 4.37901 5
-3 0 0 45.0993 3.78750 7
-3 0 0 48.3692 3.37219 9
4 0 0 1.29217 1.07890 7
4 0 0 0.59821 0.59647 3
4 0 0 1.18925 1.22392 5
-4 0 0 0.77079 0.52368 9
4 0 0 0.49643 0.71942 1
-4 0 0 1.40133 0.49324 4
-4 0 0 0.52720 0.73744 7
-4 0 0 0.96704 0.71926 1
5 0 0 51.5117 4.62387 7
5 0 0 37.1395 5.89778 5
-5 0 0 46.1530 3.37009 4
-5 0 0 47.7774 3.82136 1
-6 0 0 22.5061 2.46367 1
-6 0 0 20.2796 2.01307 9
6 0 0 22.2042 3.32818 7
-6 0 0 19.9175 1.83903 4
6 0 0 18.1315 3.65247 5
-7 0 0 6.00137 1.58485 1
7 0 0 3.53529 2.23580 5
7 0 0 5.92884 2.29251 7
0 -1 0 0.25805 0.21191 4
0 -1 0 -0.1237 0.16587 6
0 -1 0 0.14694 0.19333 9
0 1 0 0.09566 0.14093 4
0 1 0 0.11110 0.10164 2
0 1 0 0.19084 0.15993 9
0 1 0 0.14620 0.17139 6
1 -1 0 6402.28 399.141 10
-1 1 0 6341.41 394.956 10
2 -1 0 228.491 14.4369 4
-2 -1 0 232.917 14.4966 1
-2 -1 0 239.096 14.2068 4
2 -1 0 237.820 14.9111 7
2 -1 0 209.834 14.5474 3
-2 -1 0 214.170 14.4245 3
-2 -1 0 222.737 14.6793 7
-2 -1 0 255.694 14.7005 9
2 -1 0 242.012 14.4999 1
-2 1 0 239.093 14.4304 1
2 1 0 197.263 14.8154 5
2 1 0 239.314 14.4833 1
2 1 0 227.645 14.3610 3
-2 1 0 217.189 14.8088 7
2 1 0 230.537 14.6027 7
-2 1 0 249.943 14.2238 9
2 1 0 248.627 14.6155 9
-2 1 0 226.703 14.4396 4
-3 -1 0 1263.66 81.8689 7
3 -1 0 1368.23 81.3904 4
3 -1 0 1239.88 81.6297 3
3 -1 0 1350.03 81.5722 1
-3 -1 0 1346.79 81.1785 4
-3 -1 0 1424.09 81.7543 9
-3 -1 0 1321.55 81.5546 1
3 1 0 1391.05 81.1884 7
-3 1 0 1326.73 80.7823 4
3 1 0 1340.01 80.9014 1
3 1 0 1114.13 81.5944 5
-3 1 0 1379.44 80.5650 9
-3 1 0 1328.99 80.8124 1
-3 1 0 1335.86 81.4558 7
3 1 0 1338.40 80.7777 3
-4 -1 0 97.1015 6.37027 9
4 -1 0 85.9123 6.80741 7
4 -1 0 83.6359 6.16480 1
-4 -1 0 90.7838 6.19365 1
4 -1 0 73.8143 7.99533 5
-4 -1 0 93.2618 5.68691 4
4 -1 0 85.4665 6.25805 3
4 1 0 87.7231 6.03904 3
-4 1 0 88.2607 5.71149 9
4 1 0 94.9417 6.66732 7
4 1 0 77.5113 7.09048 5
-4 1 0 84.1774 6.04006 1
-4 1 0 83.7615 6.72098 7
-4 1 0 86.9399 5.96142 4
4 1 0 90.2787 6.21790 1
-5 -1 0 18.1423 2.09169 1
-5 -1 0 18.9226 2.09464 9
-5 -1 0 18.5763 1.51090 4
5 -1 0 16.4904 3.61949 5
5 -1 0 20.0878 3.37551 7
5 1 0 19.9221 2.81405 7
-5 1 0 17.7987 2.02588 1
5 1 0 17.0515 1.97077 3
5 1 0 15.5775 2.79964 5
-5 1 0 16.2512 1.76408 4
-5 1 0 16.0417 1.59452 9
6 -1 0 20.1577 4.06982 5
-6 -1 0 19.5708 2.30813 9
6 -1 0 19.5539 3.40856 7
-6 -1 0 23.4575 2.51617 1
-6 1 0 16.2274 2.22765 1
-6 1 0 20.2024 1.63835 9
-6 1 0 20.6629 2.04816 4
6 1 0 21.7396 3.12309 7
-7 -1 0 36.8417 3.70306 1
7 -1 0 33.3379 4.66495 7
7 -1 0 35.4495 5.71828 5
7 1 0 39.0553 4.33661 7
7 1 0 31.8636 4.50841 5
-7 1 0 36.1532 3.51941 1
-7 1 0 29.4691 3.38559 2
-1 -2 0 229.077 13.7247 9
1 -2 0 218.451 13.5836 4
1 -2 0 212.505 13.3453 1
1 -2 0 213.746 13.2675 9
-1 -2 0 213.351 13.7919 6
1 -2 0 216.178 13.7804 7
-1 -2 0 205.946 13.3277 8
-1 -2 0 232.530 13.3770 4
-1 -2 0 210.287 13.3750 7
-1 -2 0 218.802 13.4111 1
1 -2 0 204.919 13.4238 2
-1 2 0 206.123 13.4213 2
-1 2 0 216.901 13.2910 9
1 2 0 205.780 13.3724 1
-1 2 0 235.174 13.5556 6
1 2 0 212.923 13.3197 8
-1 2 0 201.617 13.7001 7
1 2 0 228.554 13.2771 3
-1 2 0 218.070 13.5762 4
1 2 0 214.864 13.6573 9
2 -2 0 1012.84 61.4256 4
-2 -2 0 1082.31 61.7003 9
2 -2 0 1001.72 61.2905 1
-2 -2 0 904.371 61.3623 7
2 -2 0 1006.26 61.8675 7
2 2 0 1019.04 61.5588 1
-2 2 0 1017.26 61.5908 2
2 2 0 1040.02 61.8461 9
-2 2 0 1011.07 61.4806 1
-2 2 0 936.692 62.0026 7
2 2 0 1023.45 61.5772 7
-2 2 0 983.512 61.6649 4
-3 -2 0 115.232 6.63242 4
3 -2 0 111.881 7.81789 7
3 -2 0 113.794 7.11611 4
3 -2 0 86.0522 9.02299 5
3 -2 0 100.289 7.25142 3
-3 -2 0 111.115 7.14753 1
-3 -2 0 107.059 7.34577 7
-3 -2 0 101.334 6.99255 3
3 -2 0 105.432 7.08537 1
3 2 0 118.718 7.65249 9
-3 2 0 109.327 7.40898 4
3 2 0 99.6120 7.43111 5
-3 2 0 108.765 7.27275 1
-3 2 0 106.610 7.92904 7
3 2 0 110.543 7.37987 1
3 2 0 116.157 7.15292 3
3 2 0 111.923 7.53197 7
-4 -2 0 131.471 7.97411 4
4 -2 0 127.019 8.30998 4
-4 -2 0 145.860 8.94078 9
-4 -2 0 136.271 8.57426 1
-4 -2 0 120.619 8.84944 7
4 -2 0 111.650 8.57841 3
4 -2 0 102.226 10.7933 5
4 -2 0 125.141 8.49147 1
4 -2 0 127.537 9.31083 7
4 2 0 131.793 8.86277 1
4 2 0 117.800 8.84160 5
-4 2 0 126.790 8.36528 1
4 2 0 117.551 9.42576 7
-4 2 0 116.827 9.30970 7
4 2 0 133.971 8.25258 3
-4 2 0 124.524 8.43144 4
-5 -2 0 67.9564 5.15880 1
5 -2 0 56.1287 7.52645 5
-5 -2 0 73.9003 5.39415 9
5 -2 0 66.3365 5.98827 7
5 2 0 62.6734 5.71372 5
-5 2 0 64.5703 5.12122 1
-5 2 0 69.9693 5.28590 2
-5 2 0 70.7207 5.16076 4
5 2 0 67.3168 5.67542 7
5 2 0 75.8322 5.07688 3
6 -2 0 2.49960 1.45504 7
6 -2 0 0.86015 1.75914 5
-6 -2 0 0.68046 0.79556 1
-6 2 0 -0.5041 0.75667 1
-6 2 0 -0.5690 0.59609 4
6 2 0 2.12891 1.46839 7
-6 2 0 -0.4281 0.95435 2
6 2 0 0.54296 1.10906 5
-7 -2 0 25.8627 3.03644 1
7 -2 0 28.1263 4.20372 7
7 -2 0 20.7440 4.87824 5
-7 2 0 30.4475 2.69629 4
7 2 0 28.2628 3.63286 7
-7 2 0 24.6211 2.96987 1
-7 2 0 22.5571 3.08022 2
0 -3 0 0.65234 0.49859 6
0 -3 0 0.66688 0.45018 4
0 -3 0 0.46239 0.43447 9
0 -3 0 -0.1096 0.28213 7
0 -3 0 0.23751 0.24499 8
0 -3 0 0.70118 0.34072 2
0 3 0 0.22844 0.40630 9
0 3 0 0.23781 0.37524 4
0 3 0 0.34841 0.27243 8
0 3 0 0.31199 0.30448 2
0 3 0 0.01738 0.43791 6
1 -3 0 1937.98 118.489 4
-1 3 0 1868.52 114.245 4
2 -3 0 897.071 58.3185 7
-2 -3 0 988.832 58.2890 9
-2 -3 0 919.478 57.7080 1
2 -3 0 894.545 57.6149 1
-2 -3 0 988.885 57.5058 4
2 -3 0 955.018 57.9498 4
2 3 0 933.174 56.7640 9
-2 3 0 884.992 56.3931 2
2 3 0 852.479 56.2959 1
-2 3 0 881.433 56.5663 4
2 3 0 921.847 56.2069 8
2 3 0 1032.50 56.1294 3
3 -3 0 482.980 29.5305 1
-3 -3 0 486.580 29.6020 1
3 -3 0 450.636 30.3094 7
-3 -3 0 460.278 29.7038 7
-3 -3 0 528.714 30.1725 9
3 -3 0 411.585 33.0102 5
3 -3 0 480.968 29.6882 4
-3 -3 0 512.819 29.0508 4
-3 -3 0 453.835 29.3516 3
-3 3 0 499.865 31.9277 7
3 3 0 499.708 31.3488 9
3 3 0 472.164 30.9271 1
-3 3 0 467.343 30.9784 2
-3 3 0 501.944 30.8428 1
-3 3 0 477.881 31.1187 4
3 3 0 539.676 30.6513 3
3 3 0 521.314 30.9935 7
3 3 0 493.105 30.7907 8
-4 -3 0 99.1552 6.83044 1
-4 -3 0 110.250 7.40304 9
-4 -3 0 96.4725 7.11199 7
4 -3 0 98.4379 7.73375 7
4 -3 0 82.1217 9.49973 5
-4 3 0 94.9472 7.29348 2
4 3 0 114.761 7.23137 8
4 3 0 107.629 6.95458 3
-4 3 0 100.329 7.16703 1
-4 3 0 107.786 7.45855 4
-5 -3 0 60.7741 4.64744 1
5 -3 0 63.3157 5.71999 7
5 -3 0 47.7859 7.23250 5
5 3 0 63.8431 5.17163 7
-5 3 0 58.9524 4.73063 1
-5 3 0 59.4429 4.92183 2
-5 3 0 58.4272 4.83978 4
5 3 0 64.5633 4.78143 8
5 3 0 64.9230 4.52829 3
6 -3 0 9.95905 3.85835 5
-6 -3 0 8.52458 1.73453 1
6 -3 0 10.7201 2.78036 7
-6 3 0 13.2503 2.28098 2
6 3 0 9.42105 1.74700 8
6 3 0 15.6120 2.60720 7
-6 3 0 9.59369 1.76194 1
-6 3 0 13.4662 2.04239 4
-7 -3 0 25.9523 2.98837 1
7 -3 0 28.8122 4.32488 7
7 -3 0 18.8425 5.04489 5
7 3 0 24.8733 3.29000 7
-7 3 0 30.2709 2.84097 4
7 3 0 27.5945 3.01344 8
-7 3 0 20.8345 3.00155 2
-7 3 0 24.7065 2.89540 1
0 -4 0 815.137 49.1016 7
0 -4 0 798.962 49.0579 9
0 -4 0 810.390 49.0548 4
0 -4 0 759.191 48.7404 2
0 -4 0 790.780 49.1311 6
0 4 0 751.455 46.2517 2
0 4 0 774.370 46.6215 9
0 4 0 722.340 46.7276 6
0 4 0 770.570 46.5544 4
-1 -4 0 1982.63 119.039 9
-1 -4 0 1939.35 118.650 4
1 -4 0 1953.87 119.200 4
1 -4 0 1891.26 118.543 9
-1 4 0 1863.91 115.032 7
-1 4 0 1884.84 114.643 9
1 4 0 1816.55 114.984 9
1 4 0 1980.48 114.648 4
-1 4 0 1835.13 114.875 4
2 -4 0 1090.15 68.1687 1
-2 -4 0 1187.12 68.9437 9
-2 -4 0 1174.44 68.1709 4
2 -4 0 1103.85 69.0507 7
-2 -4 0 979.034 68.1735 7
2 -4 0 1178.44 68.6857 4
-2 -4 0 1079.42 69.0335 6
-2 -4 0 1117.89 68.2790 1
2 4 0 1066.27 66.5738 9
2 4 0 1092.78 65.9220 8
-2 4 0 1049.90 66.1313 2
-2 4 0 1074.69 66.4162 4
-2 4 0 1156.46 66.2760 6
2 4 0 1013.42 65.7796 3
-2 4 0 1085.39 66.7570 7
3 -4 0 287.618 25.0510 5
3 -4 0 362.338 22.8911 7
-3 -4 0 307.637 21.9241 7
-3 -4 0 391.693 22.6751 9
-3 -4 0 369.562 21.4397 4
3 -4 0 355.782 21.8293 1
-3 -4 0 338.564 21.5950 3
-3 -4 0 359.158 21.9234 1
-3 -4 0 357.479 22.9020 6
-3 4 0 399.055 23.6130 6
-3 4 0 348.570 24.2051 7
3 4 0 403.302 23.1007 3
3 4 0 374.437 23.2566 8
-3 4 0 359.322 23.7291 4
-3 4 0 351.385 23.4986 2
3 4 0 369.590 23.9614 9
-4 -4 0 223.487 15.1907 7
-4 -4 0 217.986 14.6332 3
-4 -4 0 239.497 14.9972 1
4 -4 0 239.435 15.0886 4
4 -4 0 203.935 18.6972 5
4 -4 0 257.593 16.2558 7
-4 4 0 244.533 15.8557 2
-4 4 0 246.856 16.0198 4
4 4 0 237.837 15.4989 8
5 -4 0 223.725 15.0585 7
-5 -4 0 207.495 13.6380 1
5 -4 0 182.310 17.7196 5
-5 4 0 213.202 14.8548 4
5 4 0 224.706 14.5010 8
5 4 0 254.157 14.9518 7
-5 4 0 215.982 14.5356 1
-5 4 0 203.828 14.7442 2
5 4 0 223.194 14.4667 3
6 -4 0 11.7154 2.76386 7
6 -4 0 9.78184 3.91276 5
-6 -4 0 16.8627 2.18804 1
-6 4 0 15.2551 2.36600 4
-6 4 0 16.3707 2.63372 2
6 4 0 17.6165 2.47758 7
6 4 0 17.4132 2.13884 8
7 -4 0 12.1040 3.46592 7
7 -4 0 8.84109 4.00581 5
7 4 0 19.6261 2.83677 8
-7 4 0 21.0203 3.66983 2
-7 4 0 17.9695 2.37907 4
0 -5 0 1.55781 0.53880 8
0 -5 0 1.62878 1.00254 6
0 -5 0 3.74790 0.94130 7
0 -5 0 3.37778 0.83959 9
0 -5 0 2.67437 0.63388 2
0 -5 0 3.40055 0.67997 3
0 -5 0 3.49649 0.86606 4
0 -5 0 4.46760 1.84038 5
0 5 0 2.46522 0.63788 2
0 5 0 3.24617 0.63069 8
0 5 0 3.59308 0.91028 9
0 5 0 3.85250 1.11355 6
0 5 0 4.64686 1.02686 4
-1 -5 0 390.730 23.6843 9
-1 -5 0 342.844 23.6533 6
-1 -5 0 359.045 22.8818 8
-1 -5 0 320.084 24.2382 5
1 -5 0 378.822 23.1562 9
1 -5 0 422.756 23.4006 6
-1 -5 0 383.605 23.2644 4
1 -5 0 348.126 23.0835 2
-1 -5 0 377.731 22.8653 3
1 -5 0 378.737 23.7459 7
-1 -5 0 380.729 23.0346 2
1 -5 0 309.286 25.6544 5
-1 -5 0 376.215 23.0025 1
1 -5 0 386.981 23.0070 8
1 -5 0 391.948 23.5544 4
-1 5 0 345.056 22.7768 6
1 5 0 361.171 22.2649 8
-1 5 0 345.678 22.7264 4
1 5 0 387.934 22.5341 4
1 5 0 363.027 22.9133 9
-1 5 0 381.058 22.5706 9
-1 5 0 328.682 22.3413 2
-2 -5 0 111.212 7.99252 8
-2 -5 0 106.294 7.94684 5
-2 -5 0 115.767 8.10902 7
2 -5 0 126.221 8.06793 1
2 -5 0 131.148 8.70350 4
-2 -5 0 127.684 8.21098 1
-2 -5 0 146.422 7.94544 3
2 -5 0 125.816 10.3751 7
-2 -5 0 138.929 8.14505 2
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0 -2 13 39.1484 6.04805 5
0 -2 -13 37.5299 3.43012 6
0 -2 13 38.4197 4.67384 1
0 2 13 45.0078 3.34605 1
0 2 -13 39.3887 4.33325 6
0 2 13 41.2624 3.90290 3
-1 -2 -13 108.998 8.51626 6
1 -2 13 120.894 8.68373 3
1 -2 13 133.108 12.2682 5
1 2 13 104.004 6.78969 8
1 2 13 93.1330 6.62353 1
1 2 13 99.6829 6.62393 1
-1 2 -13 86.8971 9.04752 6
1 2 13 90.0314 10.0367 5
1 2 13 104.024 7.20410 3
2 -2 13 16.7464 2.22477 3
-2 -2 -13 11.3872 2.24472 6
2 -2 13 12.5895 1.18113 8
2 -2 13 8.90924 3.41533 5
2 2 13 12.3516 1.82030 3
2 2 13 9.02160 3.43351 5
-2 2 -13 11.1600 2.43793 6
2 2 13 12.0313 1.62630 8
-3 -2 -13 118.000 8.73874 6
3 -2 13 104.463 7.40369 8
3 -2 13 114.260 8.25951 3
-3 2 -13 91.2757 8.16214 6
3 2 13 102.952 10.8426 5
3 2 13 100.137 7.02601 8
3 -3 -13 33.3715 4.49592 7
-3 -3 13 37.0162 4.95232 3
-3 -3 13 35.4899 3.66767 1
-3 3 13 29.7917 3.67490 3
-3 3 13 33.9421 6.27914 4
3 3 -13 31.8412 3.95834 9
-2 -3 13 9.94651 3.30761 5
-2 -3 13 13.3440 2.49597 3
2 -3 -13 10.6816 2.48696 7
-2 -3 13 13.3438 2.13516 1
2 3 -13 8.58843 2.18728 9
2 3 -13 10.6417 2.42661 6
-2 3 13 13.7537 2.53224 4
-2 3 13 14.9212 2.21142 3
-1 -3 13 50.8583 4.21248 1
-1 -3 13 41.5039 6.19861 5
-1 -3 13 46.1892 4.34496 3
1 3 -13 43.7411 4.48459 6
-1 3 13 38.4274 4.53676 3
1 3 -13 39.7564 4.41314 9
0 -3 13 2.42137 1.16675 1
0 -3 13 2.12888 1.05414 3
0 -3 13 4.01550 2.50145 5
0 -3 -13 5.56763 1.18208 6
0 3 -13 3.27202 1.53007 9
0 3 -13 3.74863 2.30651 6
0 3 13 2.85499 0.66150 1
0 3 13 4.74773 1.36409 3
0 3 13 3.49662 0.79825 1
1 -3 13 19.8925 2.63055 3
1 -3 13 23.1083 5.15263 5
-1 -3 -13 16.4556 2.24059 6
1 3 13 16.6970 1.83717 8
-1 3 -13 18.7024 3.03690 6
1 3 13 15.1110 2.12766 3
1 3 13 13.3936 1.42379 1
-2 -3 -13 56.0132 5.07071 6
2 -3 13 67.8600 8.72194 5
2 -3 13 58.0112 5.15017 3
2 3 13 41.3966 6.57439 5
2 3 13 46.9245 3.82856 3
2 3 13 53.0076 3.93295 8
-2 3 -13 43.4605 4.89254 6
-3 -3 -13 31.2390 3.56601 6
3 -3 13 22.9327 3.17822 3
3 3 13 19.7147 4.68206 5
-3 3 -13 19.8899 3.70610 6
3 3 13 21.5835 2.37101 8
-3 -4 13 17.1423 2.72040 1
3 -4 -13 11.7758 2.86048 7
-3 -4 13 15.3138 2.74089 3
-3 4 13 20.9567 2.24773 2
3 4 -13 14.7829 3.79792 9
-3 4 13 20.3235 3.38825 4
-3 4 13 15.9706 2.92886 3
-2 -4 13 108.362 8.11824 3
2 -4 -13 103.092 9.11981 7
-2 -4 13 108.755 7.94687 1
-2 -4 13 90.2909 9.86841 5
-2 4 13 104.537 8.43343 4
2 4 -13 115.780 8.86108 9
2 4 -13 97.9850 8.59732 6
-2 4 13 101.053 8.08737 3
-1 -4 13 192.444 16.4773 5
-1 -4 13 201.271 13.5430 1
-1 -4 13 194.424 13.6063 3
-1 4 13 187.952 12.2379 4
-1 4 13 151.394 13.7710 3
1 4 -13 156.857 12.3760 6
0 -4 13 25.6202 5.18831 5
0 -4 13 24.2461 2.85878 1
0 -4 13 24.7535 3.06302 3
0 4 13 18.3142 2.39556 3
0 4 13 17.6516 2.87911 4
0 4 -13 23.5522 3.14985 9
0 4 -13 21.7090 3.29407 6
-1 -4 -13 55.0573 4.86204 6
1 -4 13 67.8526 5.51503 1
1 -4 13 67.8212 5.65547 3
1 -4 13 77.0727 9.00263 5
1 4 13 46.9941 4.40140 4
-1 4 -13 49.3709 4.75483 9
1 4 13 48.9405 3.95266 8
1 4 13 45.3337 3.94591 3
-1 4 -13 47.7699 5.10250 6
2 -4 13 36.8376 3.98182 3
-2 -4 -13 33.6841 3.62042 6
2 -4 13 45.4141 7.50527 5
-2 4 -13 28.0932 3.95439 6
2 4 13 27.8654 3.05409 4
-2 4 -13 33.6807 3.63682 9
2 4 13 26.8594 2.80144 8
3 -4 13 39.4004 7.32276 5
3 -4 13 32.8116 3.90843 3
-3 4 -13 26.5465 5.16447 6
3 4 13 22.6446 2.57544 8
3 4 13 20.6395 2.56775 4
2 -5 -13 71.6290 7.02803 7
-2 -5 13 67.4634 5.63504 1
-2 -5 13 63.9483 6.17109 3
-2 -5 13 51.2479 7.08038 5
2 5 -13 55.1334 5.97054 6
2 5 -13 63.7166 6.65080 9
-1 -5 13 53.0793 4.95852 3
-1 -5 13 54.4753 7.14251 5
-1 -5 13 50.4846 4.81721 1
1 5 -13 47.7935 4.90649 9
1 5 -13 39.7381 4.85578 6
-1 5 13 47.7324 4.72671 4
0 -5 13 2.34681 2.33080 5
0 -5 13 2.48536 1.28338 3
0 -5 13 3.93435 1.54934 1
0 5 13 1.64537 1.29034 4
0 5 -13 0.30053 1.40058 9
0 5 13 2.19727 1.05771 3
0 5 -13 2.38604 1.62350 6
1 -5 13 55.0119 5.15041 3
1 -5 13 57.5147 8.26274 5
1 -5 13 54.7091 5.04445 1
-1 5 -13 36.2868 4.62451 6
1 5 13 36.4541 3.77660 4
-1 5 -13 39.2596 4.18216 9
1 5 13 37.0042 3.37806 8
2 -5 13 65.9897 6.10315 3
-2 -5 -13 58.6844 5.18222 6
2 -5 13 69.5078 9.64747 5
-2 5 -13 44.0795 5.31829 6
-2 5 -13 48.1872 4.80982 9
2 5 13 50.3022 4.12848 8
2 5 13 46.0718 4.38163 4
1 -6 -13 4.38713 2.21749 7
-1 -6 13 4.76158 1.82948 3
-1 -6 13 6.06198 2.86454 5
-1 -6 13 4.16401 2.28572 1
1 6 -13 2.72410 1.72893 9
1 6 -13 1.29680 1.90214 6
-1 6 13 1.40263 1.36638 4
0 -6 13 7.53624 3.22054 5
0 -6 13 5.55553 1.62817 3
0 6 -13 6.17449 2.26564 6
0 6 13 3.74475 1.71996 4
0 6 -13 3.70181 2.33356 9
1 -6 13 62.6092 6.11275 1
1 -6 13 73.9352 6.39089 3
1 -6 13 80.2077 11.8957 5
1 6 13 54.7625 4.95043 4
-1 6 -13 47.1127 6.97041 6
1 6 13 51.8349 4.41598 8
3 0 -14 10.4585 2.33182 9
-3 0 14 5.53786 2.60717 3
-3 0 14 6.44122 1.45348 1
3 0 -14 2.52695 1.55530 7
-2 0 14 8.08554 1.57942 1
2 0 -14 4.29151 1.67827 9
-2 0 14 7.51542 1.86339 3
2 0 -14 7.96171 2.04963 7
-1 0 14 0.22411 0.74859 1
1 0 -14 1.18103 1.01292 6
-1 0 14 2.31590 1.25299 3
0 0 14 45.3037 6.98690 5
0 0 -14 53.7100 4.72255 6
0 0 14 55.1621 4.20403 1
0 0 14 50.9251 4.57153 3
1 0 14 57.7024 7.91031 5
1 0 14 58.5135 4.98563 3
-1 0 -14 58.3855 5.40682 6
1 0 14 65.8163 4.78076 1
2 0 14 -0.2238 0.57747 8
2 0 14 -1.2660 0.66797 3
-2 0 -14 0.83820 1.22734 6
2 0 14 1.06265 2.10059 5
3 -1 -14 9.84692 2.32378 9
-3 -1 14 13.4265 2.16970 1
3 -1 -14 9.36428 2.45230 7
-3 -1 14 11.4042 2.50058 3
-3 1 14 7.50080 2.08029 1
3 1 -14 1.18914 1.06232 7
-3 1 14 9.08964 4.43697 3
3 1 -14 4.02894 2.01644 9
-2 -1 14 54.8373 4.47336 1
2 -1 -14 51.5901 5.22832 7
-2 -1 14 47.1454 4.83087 3
-2 1 14 51.8142 5.00231 3
2 1 -14 56.2871 4.96469 7
2 1 -14 54.3984 5.20733 9
-2 1 14 49.3647 4.22703 1
1 -1 -14 5.30908 1.27437 6
-1 -1 14 3.98590 1.41048 3
-1 -1 14 5.40193 1.37499 1
-1 -1 14 1.71824 1.87117 5
-1 1 14 2.69841 1.09158 1
-1 1 14 4.92662 1.60297 3
1 1 -14 4.88185 1.80328 9
1 1 -14 3.94646 1.52606 6
0 -1 14 65.5816 6.01216 1
0 -1 -14 70.6430 5.56435 6
0 -1 14 69.2839 5.70044 3
0 -1 14 68.7536 8.54604 5
0 1 -14 73.8963 6.28215 6
0 1 14 72.9388 5.38567 1
0 1 14 73.6161 5.94810 3
1 -1 14 310.879 19.9025 3
1 -1 14 304.436 23.9095 5
1 -1 14 314.872 19.6689 1
-1 -1 -14 281.688 19.9390 6
-1 1 -14 271.244 19.0061 6
1 1 14 297.509 18.5602 3
1 1 14 289.353 17.9558 1
1 1 14 259.972 22.0830 5
2 -1 14 66.6498 10.4334 5
-2 -1 -14 50.5229 5.11078 6
2 -1 14 59.1204 4.84058 3
-2 1 -14 51.3703 5.19578 6
2 1 14 52.8454 4.51560 3
2 1 14 52.8892 7.51830 5
2 1 14 52.1816 4.02903 8
2 -2 -14 45.8550 5.18264 7
-2 -2 14 48.4704 4.38762 1
-2 -2 14 51.6342 4.86126 3
-2 2 14 18.7064 1.99881 1
-1 -2 14 18.1895 4.17144 5
-1 -2 14 12.8125 2.09715 1
-1 2 14 18.9170 1.92661 1
-1 2 14 20.7371 2.71317 3
1 2 -14 17.2229 2.86383 6
1 2 -14 17.3747 3.06131 9
0 -2 14 57.1013 5.02197 3
0 -2 14 54.9280 4.74526 1
0 -2 14 58.7372 7.82341 5
0 2 14 48.4367 4.52816 3
0 2 14 51.9398 3.82463 1
-1 -2 -14 27.1613 2.92391 6
1 -2 14 23.9707 2.91035 3
1 -2 14 22.7727 5.26602 5
1 -2 14 23.0811 2.68034 1
-1 2 -14 21.1613 3.22779 6
1 2 14 20.5505 2.51148 3
1 2 14 18.2465 1.88233 1
1 2 14 15.8205 4.38482 5
2 -2 14 30.1248 3.17148 3
2 -2 14 26.6888 6.24350 5
-2 -2 -14 24.2519 3.29315 6
2 2 14 21.0864 2.11406 1
2 2 14 19.9016 4.75024 5
2 2 14 20.4578 2.47771 3
-2 2 -14 19.9291 3.53995 6
2 2 14 24.6790 2.36559 8
-2 -3 14 89.5079 8.41993 3
-2 -3 14 87.1511 7.00551 1
2 -3 -14 92.5820 8.30901 7
-2 3 14 75.8093 7.88714 4
2 3 -14 75.8342 8.22421 9
2 3 -14 82.2901 7.00922 6
-2 3 14 77.5826 6.77143 3
-1 -3 14 63.5514 5.20094 1
-1 -3 14 61.4210 5.37353 3
-1 -3 14 55.9835 7.61890 5
1 3 -14 51.5351 5.23509 6
-1 3 14 51.4447 4.78796 3
0 -3 14 8.48086 1.68742 1
0 -3 14 9.15291 1.94160 3
0 -3 14 9.55918 3.65576 5
0 3 -14 9.54091 2.44132 6
0 3 -14 10.9506 2.53069 9
0 3 14 10.0123 2.81639 3
1 -3 14 180.181 12.8737 3
1 -3 14 189.846 12.8231 1
-1 -3 -14 159.248 12.3622 6
1 -3 14 223.344 18.8428 5
1 3 14 158.821 10.6961 3
-1 3 -14 142.606 11.5707 6
-1 3 -14 159.751 11.5141 9
2 -3 14 40.6433 4.09484 3
2 -3 14 46.6954 7.48725 5
-2 -3 -14 36.1986 4.40378 6
-1 -4 14 -0.3457 1.48378 5
-1 -4 14 -0.9607 1.61061 3
-1 -4 14 -0.5655 1.07932 1
-1 4 14 0.97630 1.36899 4
-1 4 14 0.87815 1.10306 3
1 4 -14 0.26640 1.39941 9
1 4 -14 1.38503 1.57304 6
0 -4 14 13.3702 2.33475 1
0 -4 14 6.76946 1.95373 3
0 -4 14 12.8660 4.34885 5
0 4 14 9.22096 2.17398 4
0 4 14 9.91065 1.95614 3
0 4 -14 8.05064 3.15433 9
0 4 -14 11.8652 2.81353 6
1 -4 14 0.76392 1.20634 1
1 -4 14 1.15680 1.27902 3
1 -4 14 0.32311 2.04212 5
-1 4 -14 4.59486 2.52982 9
-1 4 -14 2.09905 1.72766 6
1 4 14 1.19051 1.18775 4
-1 0 15 27.2803 2.98209 1
-1 0 15 22.6969 3.15061 3
0 0 -15 8.55024 2.03258 6
0 0 15 7.54855 3.67667 5
0 0 15 9.88587 1.99485 3
1 0 15 49.8818 4.00648 1
-1 0 -15 39.3041 4.47467 6
1 0 15 45.2858 7.12892 5
1 0 15 48.5855 4.32264 3
-1 -1 15 21.6291 3.05536 3
-1 -1 15 25.5284 2.73292 1
1 1 -15 22.5501 2.96987 6
1 1 -15 15.9107 3.02103 9
-1 1 15 23.9190 3.07392 3
-1 1 15 19.6489 2.27434 1
0 -1 -15 20.7643 2.71002 6
0 -1 15 20.2224 2.71238 3
0 -1 15 16.8721 4.52758 5
0 -1 15 17.6422 2.27432 1
0 1 15 17.4196 2.06631 1
0 1 -15 16.5616 4.12057 6
0 1 15 18.7176 2.68976 3
1 -1 15 0.92756 2.52410 5
1 -1 15 3.84264 1.26832 1
-1 -1 -15 5.15520 1.76959 6
1 -1 15 2.24510 1.23223 3
1 1 15 5.16262 3.23940 5
1 1 15 5.82919 1.72599 3
1 1 15 4.11345 1.11832 1
-1 1 -15 1.32270 1.45818 6
0 -2 15 45.9513 4.47777 3
0 -2 15 45.7977 4.17860 1
0 -2 15 44.9820 7.08356 5
0 2 15 42.7515 4.39135 3
0 2 -15 46.8343 4.85015 6
0 2 -15 53.7865 5.15160 9
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7461
_exptl_absorpt_correction_T_min 0.5432
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71093 5.307 8.622 10.702 90.005 91.147 90.001
)
;
_shelx_hkl_checksum 24727
_shelx_res_file
;
TITL 19168 in P2(1)
19168.res
created by SHELXL-2018/3 at 13:45:42 on 19-Aug-2019
CELL 0.71073 5.3009 8.6250 10.6976 90.0000 91.146 90.0000
ZERR 2.00 0.0008 0.0012 0.0014 0.0000 0.005 0.0000
LATT -1
SYMM -X, 0.5+Y, -Z
SFAC C H O F
UNIT 12 12 8 16
TEMP -173.15
SIZE 0.052 0.490 0.492
acta
conf
wpdb -2
EQIV $1 x, y, z+1
EQIV $2 -x+1, y-1/2, -z+1
EQIV $3 -x+1, y+1/2, -z+1
HTAB O1 O4_$1
HTAB O4 O1_$2
HTAB C6 F4_$3
htab
L.S. 10 4
BOND $H
LIST 6
FMAP 2
PLAN 20
twin
WGHT 0.075000 0.078000
BASF 0.53258
FVAR 1.08652
F1 4 0.703300 0.368669 0.874861 11.00000 0.02987 0.01425 =
0.01399 0.00196 0.00211 -0.00411
F2 4 1.103533 0.401069 0.849546 11.00000 0.02359 0.02997 =
0.01795 0.00041 -0.00034 0.01354
F3 4 0.463775 0.455803 0.658885 11.00000 0.01662 0.03969 =
0.01611 0.00219 0.00156 -0.00613
F4 4 0.790735 0.310038 0.633513 11.00000 0.04260 0.01153 =
0.01545 0.00049 -0.00012 0.00092
F5 4 0.721853 0.689283 0.521887 11.00000 0.03573 0.01263 =
0.01585 0.00146 -0.00245 0.00255
F6 4 1.005035 0.516383 0.483338 11.00000 0.01377 0.02946 =
0.01453 0.00249 0.00081 -0.00162
F7 4 0.795251 0.367156 0.263233 11.00000 0.01829 0.02710 =
0.02211 -0.00556 -0.00183 0.00665
F8 4 0.749273 0.615602 0.269684 11.00000 0.02555 0.02176 =
0.01391 0.00199 -0.00095 -0.01143
O1 3 0.642244 0.670953 0.954286 11.00000 0.02053 0.01353 =
0.01569 0.00206 0.00220 0.00297
H1O 2 0.555827 0.614093 1.001348 11.00000 -1.20000
O2 3 0.837173 0.540801 0.730558 11.00000 0.02285 0.01392 =
0.00953 0.00137 -0.00314 -0.00268
O3 3 0.599361 0.469587 0.427406 11.00000 0.01812 0.02349 =
0.00852 0.00035 -0.00206 -0.00734
O4 3 0.401730 0.469601 0.104818 11.00000 0.02238 0.01429 =
0.00969 -0.00112 -0.00287 -0.00181
H4O 2 0.394692 0.376289 0.080875 11.00000 -1.20000
C1 1 0.884101 0.604019 0.946310 11.00000 0.01785 0.01690 =
0.01162 -0.00141 -0.00252 0.00029
AFIX 23
H1A 2 0.935916 0.560859 1.028644 11.00000 -1.20000
H1B 2 1.007975 0.684471 0.923235 11.00000 -1.20000
AFIX 0
C2 1 0.881026 0.476154 0.848951 11.00000 0.01795 0.01475 =
0.01054 0.00207 -0.00166 0.00191
C3 1 0.712397 0.457750 0.639546 11.00000 0.01688 0.01322 =
0.01109 0.00109 -0.00097 -0.00236
C4 1 0.762737 0.536621 0.512571 11.00000 0.01490 0.01340 =
0.01075 0.00053 -0.00080 -0.00088
C5 1 0.636235 0.480659 0.299634 11.00000 0.01489 0.01507 =
0.01007 -0.00073 0.00040 -0.00248
C6 1 0.379854 0.465066 0.236110 11.00000 0.01360 0.01625 =
0.01156 -0.00101 -0.00148 -0.00066
AFIX 23
H6A 2 0.301564 0.365806 0.260933 11.00000 -1.20000
H6B 2 0.269087 0.550509 0.263425 11.00000 -1.20000
AFIX 0
HKLF 4
REM 19168 in P2(1)
REM wR2 = 0.0998, GooF = S = 1.001, Restrained GooF = 1.001 for all data
REM R1 = 0.0379 for 2896 Fo > 4sig(Fo) and 0.0389 for all 2985 data
REM 170 parameters refined using 1 restraints
END
WGHT 0.0649 0.0774
REM Instructions for potential hydrogen bonds
HTAB O1 O4_$1
HTAB O4 O1_$2
HTAB C6 F4_$3
REM Highest difference peak 0.647, deepest hole -0.401, 1-sigma level 0.125
Q1 1 0.4977 0.4679 0.2728 11.00000 0.05 0.65
Q2 1 0.5940 0.3756 0.8585 11.00000 0.05 0.40
Q3 1 1.3770 0.3548 0.8641 11.00000 0.05 0.40
Q4 1 1.1794 0.3810 0.8841 11.00000 0.05 0.38
Q5 1 0.9970 0.3742 0.8768 11.00000 0.05 0.37
Q6 1 0.2781 0.4227 0.2691 11.00000 0.05 0.37
Q7 1 0.2258 0.3419 0.6485 11.00000 0.05 0.34
Q8 1 0.6813 0.4976 0.4646 11.00000 0.05 0.34
Q9 1 1.0950 0.6815 0.5365 11.00000 0.05 0.34
Q10 1 0.3822 0.3535 0.6432 11.00000 0.05 0.33
Q11 1 0.5624 0.6754 0.5073 11.00000 0.05 0.33
Q12 1 0.3533 0.6704 0.5170 11.00000 0.05 0.32
Q13 1 1.0978 0.4145 0.6553 11.00000 0.05 0.32
Q14 1 0.9111 0.3237 0.6558 11.00000 0.05 0.32
Q15 1 1.2198 0.6308 0.5239 11.00000 0.05 0.32
Q16 1 0.2652 0.6111 0.2559 11.00000 0.05 0.32
Q17 1 0.8001 0.3949 0.8587 11.00000 0.05 0.32
Q18 1 0.7551 0.3805 0.6328 11.00000 0.05 0.31
Q19 1 0.2905 0.4255 0.6403 11.00000 0.05 0.31
Q20 1 1.0752 0.6107 0.5080 11.00000 0.05 0.31
;
_shelx_res_checksum 2140
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.7033(3) 0.36867(16) 0.87486(11) 0.0193(3) Uani d 1 . .
F F2 1.1035(3) 0.40107(18) 0.84955(14) 0.0238(3) Uani d 1 . .
F F3 0.4638(2) 0.4558(2) 0.65888(13) 0.0241(3) Uani d 1 . .
F F4 0.7907(3) 0.31004(16) 0.63351(13) 0.0232(3) Uani d 1 . .
F F5 0.7219(3) 0.68928(15) 0.52189(12) 0.0214(3) Uani d 1 . .
F F6 1.0050(2) 0.51638(17) 0.48334(12) 0.0192(3) Uani d 1 . .
F F7 0.7953(2) 0.36716(19) 0.26323(13) 0.0225(3) Uani d 1 . .
F F8 0.7493(3) 0.61560(17) 0.26968(12) 0.0204(3) Uani d 1 . .
O O1 0.6422(3) 0.67095(18) 0.95429(14) 0.0166(3) Uani d 1 . .
H H1O 0.556(6) 0.614(5) 1.001(3) 0.020 Uiso d 1 . .
O O2 0.8372(3) 0.54080(17) 0.73056(13) 0.0155(3) Uani d 1 . .
O O3 0.5994(3) 0.46959(19) 0.42741(13) 0.0167(3) Uani d 1 . .
O O4 0.4017(3) 0.46960(18) 0.10482(13) 0.0155(3) Uani d 1 . .
H H4O 0.395(6) 0.376(5) 0.081(3) 0.019 Uiso d 1 . .
C C1 0.8841(4) 0.6040(2) 0.94631(18) 0.0155(3) Uani d 1 . .
H H1A 0.935916 0.560859 1.028644 0.019 Uiso calc 1 . .
H H1B 1.007975 0.684471 0.923235 0.019 Uiso calc 1 . .
C C2 0.8810(3) 0.4762(2) 0.84895(17) 0.0144(3) Uani d 1 . .
C C3 0.7124(3) 0.4577(2) 0.63955(17) 0.0137(3) Uani d 1 . .
C C4 0.7627(3) 0.5366(2) 0.51257(17) 0.0130(3) Uani d 1 . .
C C5 0.6362(3) 0.4807(2) 0.29963(17) 0.0133(3) Uani d 1 . .
C C6 0.3799(3) 0.4651(2) 0.23611(17) 0.0138(3) Uani d 1 . .
H H6A 0.301564 0.365806 0.260933 0.017 Uiso calc 1 . .
H H6B 0.269087 0.550509 0.263425 0.017 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
F1 0.0299(6) 0.0142(5) 0.0140(6) -0.0041(5) 0.0021(5) 0.0020(4)
F2 0.0236(6) 0.0300(7) 0.0180(6) 0.0135(5) -0.0003(5) 0.0004(5)
F3 0.0166(5) 0.0397(8) 0.0161(5) -0.0061(6) 0.0016(4) 0.0022(6)
F4 0.0426(8) 0.0115(5) 0.0154(6) 0.0009(5) -0.0001(5) 0.0005(4)
F5 0.0357(7) 0.0126(6) 0.0158(6) 0.0026(5) -0.0025(5) 0.0015(5)
F6 0.0138(5) 0.0295(7) 0.0145(5) -0.0016(4) 0.0008(4) 0.0025(5)
F7 0.0183(5) 0.0271(7) 0.0221(6) 0.0067(5) -0.0018(5) -0.0056(6)
F8 0.0256(6) 0.0218(6) 0.0139(5) -0.0114(5) -0.0010(4) 0.0020(5)
O1 0.0205(6) 0.0135(6) 0.0157(6) 0.0030(5) 0.0022(5) 0.0021(5)
O2 0.0229(6) 0.0139(6) 0.0095(6) -0.0027(5) -0.0031(5) 0.0014(5)
O3 0.0181(6) 0.0235(7) 0.0085(5) -0.0073(6) -0.0021(4) 0.0004(6)
O4 0.0224(6) 0.0143(6) 0.0097(6) -0.0018(5) -0.0029(5) -0.0011(5)
C1 0.0178(8) 0.0169(8) 0.0116(7) 0.0003(6) -0.0025(6) -0.0014(6)
C2 0.0180(7) 0.0147(8) 0.0105(7) 0.0019(7) -0.0017(6) 0.0021(6)
C3 0.0169(7) 0.0132(8) 0.0111(7) -0.0024(6) -0.0010(6) 0.0011(6)
C4 0.0149(7) 0.0134(8) 0.0108(7) -0.0009(6) -0.0008(6) 0.0005(6)
C5 0.0149(7) 0.0151(8) 0.0101(7) -0.0025(6) 0.0004(6) -0.0007(6)
C6 0.0136(6) 0.0163(8) 0.0116(7) -0.0007(7) -0.0015(5) -0.0010(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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 H1O . . 108(2) ?
C3 O2 C2 . . 120.31(16) ?
C4 O3 C5 . . 121.70(15) ?
C6 O4 H4O . . 106(2) ?
O1 C1 C2 . . 109.99(15) ?
O1 C1 H1A . . 109.7 ?
C2 C1 H1A . . 109.7 ?
O1 C1 H1B . . 109.7 ?
C2 C1 H1B . . 109.7 ?
H1A C1 H1B . . 108.2 ?
F2 C2 F1 . . 106.43(17) ?
F2 C2 O2 . . 109.02(16) ?
F1 C2 O2 . . 110.76(15) ?
F2 C2 C1 . . 110.45(15) ?
F1 C2 C1 . . 110.80(16) ?
O2 C2 C1 . . 109.34(16) ?
F3 C3 F4 . . 107.59(17) ?
F3 C3 O2 . . 111.10(16) ?
F4 C3 O2 . . 112.68(16) ?
F3 C3 C4 . . 109.20(15) ?
F4 C3 C4 . . 108.44(15) ?
O2 C3 C4 . . 107.76(16) ?
F5 C4 F6 . . 107.64(16) ?
F5 C4 O3 . . 111.28(16) ?
F6 C4 O3 . . 112.68(16) ?
F5 C4 C3 . . 109.64(16) ?
F6 C4 C3 . . 109.31(15) ?
O3 C4 C3 . . 106.26(15) ?
F8 C5 F7 . . 105.85(15) ?
F8 C5 O3 . . 111.40(15) ?
F7 C5 O3 . . 109.52(16) ?
F8 C5 C6 . . 111.64(16) ?
F7 C5 C6 . . 111.42(16) ?
O3 C5 C6 . . 107.05(14) ?
O4 C6 C5 . . 110.69(14) ?
O4 C6 H6A . . 109.5 ?
C5 C6 H6A . . 109.5 ?
O4 C6 H6B . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 108.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C2 . 1.354(2) ?
F2 C2 . 1.345(2) ?
F3 C3 . 1.338(2) ?
F4 C3 . 1.342(2) ?
F5 C4 . 1.338(2) ?
F6 C4 . 1.339(2) ?
F7 C5 . 1.354(2) ?
F8 C5 . 1.351(2) ?
O1 C1 . 1.410(2) ?
O1 H1O . 0.84(4) ?
O2 C3 . 1.368(2) ?
O2 C2 . 1.399(2) ?
O3 C4 . 1.372(2) ?
O3 C5 . 1.388(2) ?
O4 C6 . 1.412(2) ?
O4 H4O . 0.85(4) ?
C1 C2 . 1.517(3) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C3 C4 . 1.547(3) ?
C5 C6 . 1.513(2) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1O O4 1_556 0.84(4) 1.87(4) 2.705(2) 172(3) yes
O4 H4O O1 2_646 0.85(4) 1.82(4) 2.661(2) 173(3) yes
C6 H6B F4 2_656 0.99 2.52 3.416(2) 150.6 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O2 C2 F2 . . . . 89.9(2) ?
C3 O2 C2 F1 . . . . -26.9(2) ?
C3 O2 C2 C1 . . . . -149.29(17) ?
O1 C1 C2 F2 . . . . -173.74(16) ?
O1 C1 C2 F1 . . . . -56.1(2) ?
O1 C1 C2 O2 . . . . 66.3(2) ?
C2 O2 C3 F3 . . . . 77.1(2) ?
C2 O2 C3 F4 . . . . -43.8(2) ?
C2 O2 C3 C4 . . . . -163.34(16) ?
C5 O3 C4 F5 . . . . 78.4(2) ?
C5 O3 C4 F6 . . . . -42.6(2) ?
C5 O3 C4 C3 . . . . -162.26(17) ?
F3 C3 C4 F5 . . . . 72.2(2) ?
F4 C3 C4 F5 . . . . -170.79(16) ?
O2 C3 C4 F5 . . . . -48.5(2) ?
F3 C3 C4 F6 . . . . -169.97(16) ?
F4 C3 C4 F6 . . . . -53.01(19) ?
O2 C3 C4 F6 . . . . 69.23(19) ?
F3 C3 C4 O3 . . . . -48.1(2) ?
F4 C3 C4 O3 . . . . 68.84(19) ?
O2 C3 C4 O3 . . . . -168.91(15) ?
C4 O3 C5 F8 . . . . -31.6(2) ?
C4 O3 C5 F7 . . . . 85.1(2) ?
C4 O3 C5 C6 . . . . -153.95(17) ?
F8 C5 C6 O4 . . . . 59.9(2) ?
F7 C5 C6 O4 . . . . -58.2(2) ?
O3 C5 C6 O4 . . . . -177.92(15) ?
_cod_database_fobs_code 1557753