#------------------------------------------------------------------------------
#$Date: 2023-07-06 20:20:45 +0200 (Thu, 06 Jul 2023) $
#$Revision: 285059 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022769.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_2022769
loop_
_publ_author_name
'Geetha, Doreswamy'
'Mohan Kumar, Thaluru M.'
'Anil Kumar, Haleyur G.'
'Shreenivas, Mellekatte T.'
'Basavaraju, Yeriyur B.'
'Yathirajan, Hemmige S.'
'Parkin, Sean'
_publ_section_title
;
Synthesis and crystal structure studies of
5-(tri-fluoro-meth-yl)-1,3,4-thia-diazol-2(3H)-one at
180 K.
;
_journal_coeditor_code VM2283
_journal_issue 'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 557
_journal_page_last 561
_journal_paper_doi 10.1107/S2056989023004267
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C3 H F3 N2 O S'
_chemical_formula_moiety 'C3 H F3 N2 O S'
_chemical_formula_sum 'C3 H F3 N2 O S'
_chemical_formula_weight 170.12
_chemical_name_systematic
;
5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method 'SHELXL-2019/2 and CIFFIX'
_cell_angle_alpha 63.253(2)
_cell_angle_beta 71.160(2)
_cell_angle_gamma 67.954(2)
_cell_formula_units_Z 12
_cell_length_a 10.8996(7)
_cell_length_b 13.9700(8)
_cell_length_c 14.1351(9)
_cell_measurement_reflns_used 9954
_cell_measurement_temperature 180(2)
_cell_measurement_theta_max 33.09
_cell_measurement_theta_min 2.38
_cell_volume 1750.38(19)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
APEX3 (Bruker, 2016)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELX (Sheldrick, 2008) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 180(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Bruker D8 Venture dual source'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0450
_diffrn_reflns_av_unetI/netI 0.0279
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 52212
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.499
_diffrn_reflns_theta_min 2.052
_diffrn_source microsource
_exptl_absorpt_coefficient_mu 0.544
_exptl_absorpt_correction_T_max 0.971
_exptl_absorpt_correction_T_min 0.922
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.937
_exptl_crystal_description block
_exptl_crystal_F_000 1008
_exptl_crystal_size_max 0.320
_exptl_crystal_size_mid 0.290
_exptl_crystal_size_min 0.280
_refine_diff_density_max 0.411
_refine_diff_density_min -0.313
_refine_ls_extinction_coef 0.0078(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.024
_refine_ls_hydrogen_treatment refxyz
_refine_ls_matrix_type full
_refine_ls_number_parameters 728
_refine_ls_number_reflns 8021
_refine_ls_number_restraints 273
_refine_ls_restrained_S_all 1.147
_refine_ls_R_factor_all 0.0472
_refine_ls_R_factor_gt 0.0366
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+1.2580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0826
_refine_ls_wR_factor_ref 0.0899
_reflns_number_gt 6646
_reflns_number_total 8021
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2283sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2022769.cif.'
_cod_database_code 2022769
_cod_database_fobs_code 2022769
_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 0.845
_shelx_estimated_absorpt_t_max 0.863
_shelx_hkl_file
;
-1 0 0 3.45820 0.89946 10
-1 0 0 2.45362 0.65789 10
-1 0 0 2.20848 0.63823 6
-1 0 0 1.13458 0.66447 7
-1 0 0 1.76141 0.50421 8
-1 0 0 1.61222 0.53482 9
-1 0 0 3.40961 0.76638 4
-1 0 0 2.29410 0.53334 2
-1 0 0 1.85723 0.71488 3
1 0 0 2.69849 0.69031 4
1 0 0 3.25443 0.75887 8
1 0 0 2.15178 0.65372 9
1 0 0 1.81307 0.57869 10
1 0 0 2.80120 1.01864 10
1 0 0 2.38503 0.86958 3
1 0 0 3.26516 0.62885 6
1 0 0 3.93311 0.75839 2
1 0 0 2.43943 0.79107 7
-3 0 0 103.356 6.30191 4
-3 0 0 101.273 6.51559 10
-3 0 0 104.175 6.45319 9
-3 0 0 98.7667 6.64016 7
-3 0 0 104.317 5.64262 8
-3 0 0 99.5356 5.61556 6
3 0 0 93.5743 5.25431 2
3 0 0 99.8228 6.97886 4
3 0 0 105.351 5.71545 6
3 0 0 96.7905 6.56698 7
3 0 0 105.256 6.56812 9
3 0 0 95.9904 6.23549 10
3 0 0 92.1159 6.48191 10
3 0 0 102.920 5.71543 8
3 0 0 106.073 7.21740 3
-4 0 0 329.780 15.2983 9
-4 0 0 329.242 15.5630 10
-4 0 0 286.172 15.4137 3
-4 0 0 336.734 15.5900 10
-4 0 0 325.689 14.9822 4
-4 0 0 315.549 13.6776 8
4 0 0 340.718 16.6121 3
4 0 0 319.838 13.5409 2
4 0 0 320.973 13.9692 8
4 0 0 323.659 15.6508 10
4 0 0 306.735 15.9815 4
-5 0 0 1544.99 55.1567 10
-5 0 0 1538.33 54.5671 4
-5 0 0 1504.23 52.6514 6
-5 0 0 1487.28 56.8953 10
-5 0 0 1524.27 54.6886 9
5 0 0 1551.52 52.7172 8
5 0 0 1482.62 51.8374 2
5 0 0 1497.57 54.9719 10
-6 0 0 19.9631 4.91071 9
-6 0 0 13.6839 4.09401 10
-6 0 0 20.7682 5.32374 4
6 0 0 24.6533 5.26279 10
6 0 0 25.8148 5.77671 3
6 0 0 28.1633 4.74711 8
-7 0 0 1144.75 45.1742 4
-7 0 0 1121.10 45.5802 10
-7 0 0 1112.48 45.5487 9
7 0 0 1121.85 42.6312 8
7 0 0 1176.55 46.4509 10
7 0 0 1117.18 47.5259 3
-8 0 0 273.477 18.6549 9
-8 0 0 294.803 18.8315 4
-8 0 0 279.601 18.4668 10
8 0 0 288.544 18.7981 10
8 0 0 297.861 20.4230 3
8 0 0 281.507 16.1676 8
-9 0 0 1246.91 53.3753 9
-9 0 0 1303.77 53.0726 4
-9 0 0 1222.65 53.0528 10
9 0 0 1230.04 48.8307 8
9 0 0 1326.04 54.6951 10
9 0 0 1296.33 56.6709 3
-10 0 0 41.3880 9.94799 9
-10 0 0 28.8190 9.05308 10
-10 0 0 26.4890 7.59121 4
10 0 0 47.5218 10.7713 10
10 0 0 31.8099 6.69980 8
10 0 0 27.5110 9.23530 3
-11 0 0 147.037 17.1561 10
-11 0 0 151.247 16.9024 9
-11 0 0 144.318 14.9541 4
11 0 0 139.744 17.3795 10
11 0 0 119.956 17.5746 3
11 0 0 135.031 12.4525 8
-12 0 0 20.5448 8.26004 9
-12 0 0 19.3630 9.03752 4
-12 0 0 20.1160 8.21159 5
-12 0 0 29.9799 10.5396 10
12 0 0 14.9668 5.89649 8
12 0 0 25.2287 8.90330 10
12 0 0 36.2615 10.4283 3
-13 0 0 31.1780 9.06291 9
-13 0 0 39.0899 9.35618 5
-13 0 0 42.7627 11.4137 4
-13 0 0 56.4287 13.8452 10
13 0 0 20.5899 10.8575 10
13 0 0 26.1731 7.42131 8
13 0 0 33.3825 12.3637 3
-14 0 0 5.12966 5.89867 10
-14 0 0 -5.6435 7.22508 4
-14 0 0 -6.6309 7.98593 9
-14 0 0 8.51315 7.73425 5
14 0 0 -8.4105 10.5892 10
14 0 0 -2.3413 8.96566 3
-15 0 0 -0.9852 5.74176 5
-15 0 0 4.36136 6.59671 4
-15 0 0 -8.0077 9.18123 9
-15 0 0 -7.8225 9.78605 10
15 0 0 -8.9332 6.12275 3
15 0 0 9.40418 9.81060 10
15 -1 0 -5.1630 6.75087 3
-15 1 0 -1.4027 9.15261 9
-15 1 0 13.8075 9.90274 4
-15 1 0 0.36137 6.62546 5
14 -1 0 11.4074 9.62679 10
14 -1 0 -0.2227 8.69227 3
-14 1 0 -13.884 7.36719 10
-14 1 0 -0.0394 5.40988 9
-14 1 0 -10.789 4.18873 4
13 -1 0 121.415 19.3909 3
13 -1 0 81.5426 19.1700 10
-13 1 0 113.225 17.5185 9
-13 1 0 141.780 19.4576 10
-13 1 0 80.4740 14.1433 4
-13 1 0 109.658 14.5373 5
12 -1 0 49.7873 12.7943 3
12 -1 0 48.8790 12.2791 10
12 -1 0 45.0277 7.77341 8
-12 1 0 50.9802 10.3145 5
-12 1 0 57.4856 12.3865 9
-12 1 0 51.4692 11.4828 10
-12 1 0 64.3797 13.0599 4
11 -1 0 279.154 23.2253 10
11 -1 0 246.020 16.7316 8
11 -1 0 275.159 23.4853 3
-11 1 0 271.082 22.0661 4
-11 1 0 321.475 22.6682 5
-11 1 0 293.728 22.5613 10
-11 1 0 308.230 22.3666 9
10 -1 0 17.8901 5.28575 8
10 -1 0 14.0033 6.31530 10
10 -1 0 17.8371 7.49980 3
-10 1 0 21.0959 6.95425 4
-10 1 0 12.5595 6.07182 9
-10 1 0 20.6551 8.36215 10
9 -1 0 1592.89 66.8665 3
9 -1 0 1583.55 64.3038 10
9 -1 0 1603.38 58.5952 8
-9 1 0 1627.27 64.5678 9
-9 1 0 1541.42 64.2466 10
-9 1 0 1644.37 64.1469 4
8 -1 0 105.457 13.1676 3
8 -1 0 88.1962 10.2647 10
8 -1 0 90.6179 8.42849 8
-8 1 0 90.1104 10.6432 9
-8 1 0 107.538 12.2531 10
-8 1 0 111.459 12.4277 4
7 -1 0 671.333 32.4059 3
7 -1 0 635.504 29.9946 10
7 -1 0 640.296 26.5136 8
-7 1 0 589.662 29.1990 9
-7 1 0 677.184 30.5376 10
-7 1 0 661.297 30.2638 4
6 -1 0 58.6688 5.67590 8
6 -1 0 65.2975 5.65765 2
6 -1 0 66.4959 8.04471 3
6 -1 0 66.7349 7.53206 10
-6 1 0 61.0423 7.25238 4
-6 1 0 64.4473 7.94468 9
-6 1 0 56.4613 7.94364 10
5 -1 0 -0.2255 2.37737 6
5 -1 0 0.35886 2.89543 10
5 -1 0 2.91495 3.41005 3
5 -1 0 -0.0935 1.58518 8
5 -1 0 0.39106 1.59821 2
-5 1 0 1.62730 2.25332 10
-5 1 0 2.88326 1.72972 8
-5 1 0 0.33190 2.02806 10
-5 1 0 2.68155 2.31578 9
-5 1 0 -0.1012 2.13349 4
3 -1 0 52.5081 3.36652 2
3 -1 0 45.4779 4.09676 6
3 -1 0 49.8239 4.26941 10
3 -1 0 44.2490 4.52181 10
3 -1 0 53.2098 5.13843 3
3 -1 0 53.3136 4.67234 9
3 -1 0 50.9869 4.59277 4
3 -1 0 51.5204 3.57101 8
-3 1 0 55.6187 4.86709 10
-3 1 0 48.2375 4.43766 4
-3 1 0 51.1917 4.41023 10
-3 1 0 44.9819 4.21499 9
-3 1 0 50.7213 4.81433 3
-3 1 0 48.4465 5.04521 7
-3 1 0 51.9034 3.53154 8
1 -1 0 117.455 5.36644 6
1 -1 0 105.637 5.17301 10
1 -1 0 112.462 5.33623 3
1 -1 0 108.192 4.93518 9
1 -1 0 107.317 3.98637 2
1 -1 0 114.052 5.31171 4
1 -1 0 113.389 4.54356 8
1 -1 0 106.740 4.70886 10
-1 1 0 109.048 4.96431 9
-1 1 0 105.752 5.23662 6
-1 1 0 109.482 4.29008 8
-1 1 0 113.469 5.34019 3
-1 1 0 104.350 4.70751 10
-1 1 0 106.217 4.82681 10
-1 1 0 114.039 5.30811 4
-1 -1 0 2.17606 0.58410 7
-1 -1 0 2.96991 0.52578 4
-1 -1 0 2.26977 0.61988 9
-1 -1 0 1.43548 0.68657 3
-1 -1 0 2.71633 0.35681 5
-1 -1 0 2.24678 0.68957 10
1 1 0 5.84528 0.95690 10
1 1 0 2.20974 0.66785 10
1 1 0 1.70241 0.37597 4
1 1 0 3.25805 0.76957 9
1 1 0 0.74929 0.62219 3
1 1 0 2.18108 0.58207 7
-2 -1 0 2017.05 70.8699 1
2 1 0 1821.07 69.9775 1
-3 -1 0 782.204 28.5985 7
-3 -1 0 749.503 26.3444 4
-3 -1 0 708.463 26.9834 10
-3 -1 0 765.725 27.4939 10
-3 -1 0 721.007 24.9239 6
-3 -1 0 736.099 27.0941 9
3 1 0 748.786 28.1633 3
3 1 0 734.843 27.2366 7
3 1 0 708.760 26.9886 9
3 1 0 708.176 26.9391 10
3 1 0 703.208 27.1657 10
3 1 0 730.492 26.6196 8
3 1 0 729.487 26.3089 4
3 1 0 750.779 26.2607 2
-4 -1 0 46.5347 4.51189 4
-4 -1 0 42.2120 3.61443 6
-4 -1 0 48.9113 5.49829 10
-4 -1 0 49.8208 5.36939 10
-4 -1 0 46.7363 5.30264 7
-4 -1 0 55.6765 5.28677 9
-4 -1 0 36.1698 4.86866 3
4 1 0 46.0330 4.50667 2
4 1 0 47.2698 5.07651 7
4 1 0 45.2586 4.54534 4
4 1 0 46.2572 5.45465 3
4 1 0 57.6394 5.14665 8
4 1 0 52.6103 5.36791 10
4 1 0 60.1855 5.93942 10
-5 -1 0 442.885 20.9852 10
-5 -1 0 464.018 21.3440 9
-5 -1 0 468.551 20.2795 4
5 1 0 431.119 19.0861 2
5 1 0 457.035 19.9048 8
5 1 0 478.124 21.7597 10
5 1 0 458.823 23.2163 7
-6 -1 0 257.613 14.3620 4
-6 -1 0 241.624 12.4942 6
-6 -1 0 257.994 15.2290 9
-6 -1 0 268.329 15.8133 10
6 1 0 262.873 14.2022 8
6 1 0 259.390 15.6814 7
6 1 0 262.424 16.5749 3
-7 -1 0 242.148 15.6996 9
-7 -1 0 246.950 14.9699 4
-7 -1 0 234.567 16.0975 10
7 1 0 242.606 16.0765 10
7 1 0 256.412 17.9132 3
-8 -1 0 173.527 14.5548 10
-8 -1 0 171.837 14.4380 9
-8 -1 0 163.631 12.8371 4
8 1 0 184.299 15.5863 3
8 1 0 147.568 11.4681 8
8 1 0 190.243 15.5191 10
-9 -1 0 234.925 17.9974 10
-9 -1 0 268.545 17.9438 4
-9 -1 0 318.469 20.6940 9
9 1 0 278.033 19.4762 10
9 1 0 231.162 16.1698 8
9 1 0 228.641 20.2142 3
-10 -1 0 54.4836 10.8578 9
-10 -1 0 40.8116 10.0739 10
10 1 0 35.7859 7.74383 8
10 1 0 54.3951 10.0924 10
10 1 0 42.2011 12.3864 3
-11 -1 0 28.0252 9.36565 9
-11 -1 0 18.3846 6.50328 4
-11 -1 0 14.9043 6.90319 10
11 1 0 16.9029 8.83560 3
11 1 0 31.6117 9.81923 10
11 1 0 20.3223 6.79623 8
-12 -1 0 35.9319 9.25198 4
-12 -1 0 40.1340 11.6705 10
-12 -1 0 37.9014 11.0953 9
-12 -1 0 26.4443 8.82903 5
12 1 0 37.4735 8.09362 8
12 1 0 18.3366 8.81735 3
-13 -1 0 10.7251 6.45036 4
-13 -1 0 36.1501 11.1220 9
-13 -1 0 12.1810 7.43410 5
-13 -1 0 4.73280 8.42116 10
13 1 0 14.5276 6.78567 8
13 1 0 18.8865 8.68895 10
13 1 0 16.7487 10.7168 3
-14 -1 0 57.6188 12.5626 9
14 1 0 40.1177 9.17512 8
14 1 0 59.6020 14.8865 10
-15 -1 0 -8.0359 8.89271 4
-15 -1 0 0.54840 6.79096 9
-15 -1 0 -7.1064 6.31937 10
15 1 0 3.62830 7.03241 3
15 1 0 14.3684 14.3506 10
14 -2 0 19.9053 14.3874 10
14 -2 0 22.9586 13.0850 3
-14 2 0 22.5443 9.60446 10
-14 2 0 17.2971 11.2015 9
-14 2 0 29.4834 8.90004 5
-14 2 0 23.5739 12.6450 4
13 -2 0 359.592 31.2076 3
13 -2 0 339.562 29.3444 10
-13 2 0 351.195 28.1630 9
-13 2 0 325.133 32.7263 4
-13 2 0 377.792 28.0003 5
-13 2 0 338.654 27.7920 10
12 -2 0 0.49981 3.73785 8
12 -2 0 -4.4210 6.96667 3
12 -2 0 6.13306 6.50726 10
-12 2 0 9.69096 7.48291 5
-12 2 0 12.4605 7.16739 4
-12 2 0 3.78544 5.57596 9
-12 2 0 5.46179 7.60938 10
11 -2 0 42.4416 11.5760 3
11 -2 0 30.6022 6.21831 8
11 -2 0 36.9237 8.67702 10
-11 2 0 39.1348 8.90906 5
-11 2 0 55.9574 10.8663 4
-11 2 0 37.7419 11.0553 10
-11 2 0 48.6953 10.8991 9
10 -2 0 87.6661 14.3795 3
10 -2 0 60.3393 10.3173 10
-10 2 0 69.4166 12.8343 4
-10 2 0 66.9040 10.7877 9
-10 2 0 90.9782 13.3652 10
9 -2 0 20.7050 5.28664 8
9 -2 0 53.2965 10.6587 3
9 -2 0 19.0015 6.48301 10
-9 2 0 31.3735 8.02847 10
-9 2 0 31.8870 9.44802 4
-9 2 0 23.2332 8.28479 9
8 -2 0 63.2903 6.82419 8
8 -2 0 71.9220 12.3913 3
-8 2 0 83.8411 10.5408 4
-8 2 0 71.0649 9.64620 10
-8 2 0 80.7751 11.2059 9
7 -2 0 613.785 26.4616 2
7 -2 0 682.764 27.2389 8
7 -2 0 690.793 33.5582 3
7 -2 0 709.624 32.1094 10
-7 2 0 688.175 31.6215 10
-7 2 0 737.750 32.4052 9
-7 2 0 707.907 32.6908 4
6 -2 0 97.0183 6.53238 2
6 -2 0 96.5833 9.69108 10
6 -2 0 94.6402 10.7934 3
6 -2 0 90.8438 6.70381 8
-6 2 0 86.1172 7.36815 8
-6 2 0 82.3450 9.46445 4
-6 2 0 108.637 9.39555 10
-6 2 0 95.5682 9.05922 9
5 -2 0 311.819 13.5999 8
5 -2 0 304.631 13.0013 2
5 -2 0 345.350 18.1186 3
5 -2 0 318.853 16.5802 10
5 -2 0 311.824 16.4029 6
-5 2 0 287.842 13.1471 8
-5 2 0 309.737 16.1752 10
-5 2 0 317.557 16.8175 4
-5 2 0 292.095 15.9232 9
4 -2 0 44.1130 3.42625 2
4 -2 0 40.9047 6.06642 3
4 -2 0 36.6405 5.28286 10
4 -2 0 46.4525 3.79298 8
4 -2 0 36.5885 5.34116 6
-4 2 0 39.8966 6.69224 4
-4 2 0 46.0779 3.68094 8
-4 2 0 34.4634 4.60987 10
-4 2 0 59.7971 6.42117 10
-4 2 0 47.9263 5.23046 9
3 -2 0 63.8405 5.11858 10
3 -2 0 61.3240 3.46675 2
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7 14 20 5.85789 7.98147 7
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7 14 20 7.09326 8.16381 10
7 14 20 18.5041 13.8659 5
-8 -14 -20 11.0687 9.98069 2
-8 -14 -20 6.38599 8.35334 9
8 14 20 0.58435 8.50871 3
8 14 20 10.3843 8.51506 10
8 14 20 2.05042 11.5506 5
8 14 20 9.96242 8.44250 7
-9 -14 -20 -7.9299 11.1552 10
-9 -14 -20 12.7286 11.6161 2
-9 -14 -20 5.57416 8.82888 9
9 14 20 15.1997 8.68937 7
9 14 20 12.6871 9.26904 10
9 14 20 3.68700 9.58396 3
9 14 20 -12.783 12.4385 5
-10 -14 -20 -15.927 10.3441 10
-10 -14 -20 2.33918 8.43664 9
-10 -14 -20 -7.0268 9.41173 2
10 14 20 20.1745 10.4420 7
10 14 20 -17.213 10.9869 10
10 14 20 14.0301 10.0084 3
10 14 20 11.8447 13.1776 5
10 14 20 -1.8074 9.61063 6
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3 15 20 9.27717 11.2147 7
3 15 20 -6.2496 10.0487 10
-4 -15 -20 -2.6395 12.3593 10
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4 15 20 2.32949 7.99081 7
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-5 -15 -20 -2.7896 7.94947 10
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8 15 20 -10.219 10.6401 10
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-9 -15 -20 -4.6963 9.16703 10
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5 16 20 2.29869 7.61300 7
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-3 -5 -21 21.0669 12.6891 10
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-3 -5 -21 7.40252 11.6808 9
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-2 -7 -21 11.3658 8.37091 10
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-5 -7 -21 26.5377 12.8009 9
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0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 66118
_shelx_res_file
;
TITL m22299 : space group P1bar
m22299.res
created by SHELXL-2019/2 at 13:56:38 on 08-May-2023
CELL 0.71073 10.8996 13.9700 14.1351 63.253 71.160 67.954
ZERR 12 0.0007 0.0008 0.0009 0.002 0.002 0.002
LATT 1
SFAC C H F N O S
UNIT 36 12 36 24 12 12
TEMP -93
SIZE 0.32 0.29 0.28
REM FORM block
REM COLR colourless
OMIT -3 55
L.S. 10
BOND $H
LIST 4
ACTA
CONF
SADI 0.020 N1A H1A N1B H1B N1C H1C N1D H1D N1E H1E N1F H1F
RIGU C3A F1A F2A F3A
RIGU C3A' F1A' F2A' F3A'
RIGU C3B F1B F2B F3B
RIGU C3B' F1B' F2B' F3B'
RIGU C3C F1C F2C F3C
RIGU C3C' F1C' F2C' F3C'
RIGU C3D F1D F2D F3D
RIGU C3D' F1D' F2D' F3D'
RIGU C3E F1E F2E F3E
RIGU C3E' F1E' F2E' F3E'
RIGU C3F F1F F2F F3F
RIGU C3F' F1F' F2F' F3F'
REM Instructions for potential hydrogen bonds
HTAB N1A O1B
HTAB N1B O1A
EQIV $1 -x+2, -y+1, -z+1
HTAB N1B O1A_$1
HTAB N1C O1D
HTAB N1D O1C
HTAB N1D O1F
HTAB N1E O1C
HTAB N1E O1F
HTAB N1F O1E
HTAB
FMAP 2
PLAN 20
REM R.M.S. deviations from planarity (main disorder components):
MPLA S1A > C3A
MPLA S1B > C3B
MPLA S1C > C3C
MPLA S1D > C3D
MPLA S1E > C3E
MPLA S1F > C3F
REM Close contacts:
EQIV $2 1-x, 1-y, 1-z
RTAB dist S1B O1B_$2
RTAB dist O1B O1B_$2
EQIV $3 x-1, y, z
RTAB dist S1D O1E_$3
RTAB dist O1D O1E_$3
RTAB dist O1D S1E_$3
REM REM
WGHT 0.031900 1.258000
EXTI 0.007808
FVAR 0.76811 0.73062 0.80159 0.78887 0.49915 0.69294 0.90838
S1A 6 0.966533 0.221460 0.778748 11.00000 0.02559 0.03542 =
0.03100 0.00015 -0.00812 -0.01036
O1A 5 0.953629 0.404274 0.594708 11.00000 0.03523 0.04186 =
0.03436 0.00294 -0.00691 -0.02007
N1A 4 0.766574 0.340972 0.687037 11.00000 0.03001 0.03477 =
0.03001 0.00623 -0.01270 -0.01507
H1A 2 0.719709 0.388992 0.642947 11.00000 -1.20000
N2A 4 0.718529 0.259210 0.773069 11.00000 0.03193 0.03722 =
0.03222 0.00308 -0.00990 -0.01757
C1A 1 0.897281 0.338529 0.669660 11.00000 0.02991 0.02877 =
0.02447 -0.00363 -0.00725 -0.01115
C2A 1 0.812307 0.192095 0.826192 11.00000 0.02903 0.03037 =
0.02447 -0.00331 -0.00564 -0.01176
SADI 0.020 C2A C3A C2A C3A'
SAME 0.020 C3A' F1A' F2A' F3A'
EADP C3A C3A'
SIMU 0.020 F1A F1A'
SIMU 0.020 F2A F2A'
SIMU 0.020 F3A F3A'
PART 1
C3A 1 0.788441 0.091729 0.924429 21.00000 0.03846 0.03857 =
0.03275 0.00398 -0.00894 -0.01593
F1A 3 0.807945 0.096311 1.007796 21.00000 0.17625 0.10784 =
0.02780 0.01694 -0.03358 -0.08537
F2A 3 0.872826 0.002081 0.911512 21.00000 0.09432 0.03080 =
0.09935 0.01026 0.02236 -0.00391
F3A 3 0.667253 0.084802 0.944818 21.00000 0.05649 0.08799 =
0.08028 0.04250 -0.02871 -0.05270
PART 2
C3A' 1 0.792322 0.088936 0.921746 -21.00000 0.03846 0.03857 =
0.03275 0.00398 -0.00894 -0.01593
F1A' 3 0.789140 0.010659 0.898009 -21.00000 0.15997 0.04701 =
0.04185 0.00368 -0.02101 -0.05719
F2A' 3 0.681161 0.104888 0.989463 -21.00000 0.06447 0.04581 =
0.06099 0.01227 0.02681 -0.00490
F3A' 3 0.884199 0.040026 0.979665 -21.00000 0.06356 0.06032 =
0.05773 0.02740 -0.03869 -0.03361
PART 0
REM molecule b
S1B 6 0.552456 0.657985 0.346678 11.00000 0.02444 0.02968 =
0.03107 0.00303 -0.01094 -0.01107
O1B 5 0.632889 0.485998 0.521320 11.00000 0.03917 0.04417 =
0.04023 0.01404 -0.02131 -0.02442
N1B 4 0.776238 0.594133 0.404769 11.00000 0.02244 0.03165 =
0.02985 -0.00421 -0.00823 -0.01009
H1B 2 0.841372 0.558259 0.435631 11.00000 -1.20000
N2B 4 0.787798 0.682954 0.310982 11.00000 0.02818 0.03324 =
0.02948 -0.00641 -0.00338 -0.01366
C1B 1 0.659839 0.563614 0.440643 11.00000 0.02626 0.02912 =
0.03088 -0.00171 -0.01207 -0.00970
C2B 1 0.679082 0.723061 0.273284 11.00000 0.02900 0.02694 =
0.02766 -0.00478 -0.00365 -0.01184
SADI 0.020 C2B C3B C2B C3B'
SAME 0.020 C3B' F1B' F2B' F3B'
EADP C3B C3B'
SIMU 0.020 F1B F1B'
SIMU 0.020 F2B F2B'
SIMU 0.020 F3B F3B'
PART 1
C3B 1 0.664894 0.823009 0.169013 31.00000 0.04023 0.03400 =
0.03056 -0.00062 -0.00720 -0.01565
F1B 3 0.587319 0.819149 0.116861 31.00000 0.08503 0.06963 =
0.04726 0.01521 -0.03701 -0.04165
F2B 3 0.609832 0.915146 0.185641 31.00000 0.17583 0.02757 =
0.04845 -0.00216 -0.02438 -0.01489
F3B 3 0.780447 0.827961 0.103440 31.00000 0.04690 0.09067 =
0.05107 0.03014 0.00283 -0.02331
PART 2
C3B' 1 0.657177 0.825523 0.175457 -31.00000 0.04023 0.03400 =
0.03056 -0.00062 -0.00720 -0.01565
F1B' 3 0.741004 0.881636 0.152010 -31.00000 0.07476 0.05573 =
0.06289 0.03167 -0.03653 -0.04913
F2B' 3 0.667462 0.801962 0.095973 -31.00000 0.13734 0.05335 =
0.03574 -0.01275 -0.02942 -0.01816
F3B' 3 0.539547 0.892722 0.186979 -31.00000 0.06027 0.03525 =
0.07033 0.01397 -0.01671 0.00547
PART 0
REM molecule C
S1C 6 0.515570 0.347645 1.010258 11.00000 0.02796 0.04133 =
0.02957 0.00058 -0.01040 -0.01411
O1C 5 0.521635 0.506253 0.808923 11.00000 0.03283 0.04369 =
0.03112 0.00132 -0.00463 -0.01910
N1C 4 0.337174 0.438778 0.895146 11.00000 0.03030 0.03438 =
0.02588 0.00237 -0.01093 -0.01433
H1C 2 0.294909 0.474637 0.844834 11.00000 -1.20000
N2C 4 0.282883 0.364982 0.986233 11.00000 0.03078 0.03441 =
0.03057 -0.00102 -0.00785 -0.01515
C1C 1 0.462033 0.445043 0.886283 11.00000 0.02627 0.02912 =
0.02645 -0.00541 -0.00565 -0.00920
C2C 1 0.365722 0.312440 1.051505 11.00000 0.02713 0.02935 =
0.02746 -0.00491 -0.00473 -0.00974
SADI 0.020 C2C C3C C2C C3C'
SAME 0.020 C3C' F1C' F2C' F3C'
EADP C3C C3C'
SIMU 0.020 F1C F1C'
SIMU 0.020 F2C F2C'
SIMU 0.020 F3C F3C'
PART 1
C3C 1 0.334154 0.221658 1.158071 41.00000 0.03765 0.03790 =
0.03157 -0.00027 -0.00658 -0.01394
F1C 3 0.365000 0.230341 1.236063 41.00000 0.11208 0.08581 =
0.02874 0.00618 -0.02189 -0.05210
F2C 3 0.403605 0.125306 1.155645 41.00000 0.15145 0.02612 =
0.05965 -0.00196 0.02550 -0.01532
F3C 3 0.206166 0.228801 1.186675 41.00000 0.04718 0.11297 =
0.06354 0.03712 -0.01433 -0.04583
PART 2
C3C' 1 0.334895 0.218206 1.152101 -41.00000 0.03765 0.03790 =
0.03157 -0.00027 -0.00658 -0.01394
F1C' 3 0.278846 0.156477 1.143351 -41.00000 0.11125 0.06180 =
0.04301 0.00693 -0.01473 -0.06596
F2C' 3 0.254318 0.249078 1.227552 -41.00000 0.11433 0.03915 =
0.04232 -0.00816 0.02430 -0.01825
F3C' 3 0.437137 0.153106 1.196111 -41.00000 0.05167 0.07246 =
0.06629 0.03496 -0.02658 -0.01686
PART 0
REM molecule D
S1D 6 0.124787 0.747252 0.555816 11.00000 0.03160 0.03598 =
0.03675 0.00278 -0.01663 -0.01484
O1D 5 0.223152 0.561302 0.713835 11.00000 0.03476 0.03588 =
0.03262 0.00201 -0.01540 -0.01583
N1D 4 0.347649 0.688297 0.612912 11.00000 0.02361 0.03719 =
0.03118 -0.00587 -0.00828 -0.01138
H1D 2 0.413561 0.654132 0.642334 11.00000 -1.20000
N2D 4 0.348349 0.786926 0.528750 11.00000 0.03202 0.04069 =
0.03314 -0.00559 -0.00319 -0.01821
C1D 1 0.239604 0.648411 0.642447 11.00000 0.02579 0.03181 =
0.02433 -0.00608 -0.00732 -0.00911
C2D 1 0.239260 0.825649 0.492125 11.00000 0.03581 0.03470 =
0.02847 -0.00360 -0.00530 -0.01631
SADI 0.020 C2D C3D C2D C3D'
SAME 0.020 C3D' F1D' F2D' F3D'
EADP C3D C3D'
SIMU 0.020 F1D F1D'
SIMU 0.020 F2D F2D'
SIMU 0.020 F3D F3D'
PART 1
C3D 1 0.227913 0.929623 0.392106 51.00000 0.04448 0.04038 =
0.03714 0.00202 -0.00874 -0.01886
F1D 3 0.210094 1.013916 0.411604 51.00000 0.23436 0.03356 =
0.06793 -0.00923 -0.05597 -0.02495
F2D 3 0.326620 0.924446 0.313101 51.00000 0.06448 0.06896 =
0.04061 0.01535 0.00469 -0.01757
F3D 3 0.120826 0.944205 0.354698 51.00000 0.06395 0.08812 =
0.06578 0.03948 -0.03983 -0.03843
PART 2
C3D' 1 0.203612 0.938124 0.402284 -51.00000 0.04448 0.04038 =
0.03714 0.00202 -0.00874 -0.01886
F1D' 3 0.215626 0.928247 0.315698 -51.00000 0.25475 0.05913 =
0.03815 -0.00300 -0.05401 -0.04342
F2D' 3 0.085954 1.002364 0.423656 -51.00000 0.05950 0.04597 =
0.08854 0.01159 -0.02250 -0.00437
F3D' 3 0.287500 0.997257 0.386309 -51.00000 0.06778 0.04719 =
0.08943 0.02280 -0.03394 -0.03535
PART 0
REM molecule E
S1E 6 1.010047 0.447782 0.868560 11.00000 0.02480 0.03395 =
0.02978 -0.00089 -0.00930 -0.01272
O1E 5 0.947845 0.589471 0.675727 11.00000 0.03228 0.04618 =
0.03262 0.00385 -0.01253 -0.01748
N1E 4 0.790391 0.503830 0.807867 11.00000 0.02356 0.03527 =
0.03233 -0.00592 -0.00857 -0.01037
H1E 2 0.726095 0.531984 0.777770 11.00000 -1.20000
N2E 4 0.770163 0.428966 0.910579 11.00000 0.02620 0.03250 =
0.03311 -0.00946 -0.00283 -0.01205
C1E 1 0.911572 0.526903 0.765778 11.00000 0.02441 0.02993 =
0.03047 -0.00531 -0.00843 -0.00885
C2E 1 0.876362 0.393827 0.950313 11.00000 0.02682 0.02649 =
0.02986 -0.00797 -0.00329 -0.01131
SADI 0.020 C2E C3E C2E C3E'
SAME 0.020 C3E' F1E' F2E' F3E'
EADP C3E C3E'
SIMU 0.020 F1E F1E'
SIMU 0.020 F2E F2E'
SIMU 0.020 F3E F3E'
PART 1
C3E 1 0.887157 0.306181 1.061741 61.00000 0.03545 0.03191 =
0.03383 -0.00470 -0.00492 -0.01240
F1E 3 0.932112 0.337967 1.117195 61.00000 0.07110 0.05298 =
0.03688 -0.00931 -0.02003 -0.02238
F2E 3 0.968551 0.210135 1.061777 61.00000 0.08933 0.03316 =
0.04935 -0.00806 -0.01574 0.01123
F3E 3 0.766431 0.292914 1.117178 61.00000 0.04824 0.09114 =
0.04094 0.01391 -0.00900 -0.04272
PART 2
C3E' 1 0.880044 0.307946 1.061512 -61.00000 0.03545 0.03191 =
0.03383 -0.00470 -0.00492 -0.01240
F1E' 3 0.926085 0.209568 1.053298 -61.00000 0.12337 0.02341 =
0.04146 0.00401 -0.01527 -0.01275
F2E' 3 0.765791 0.308248 1.126559 -61.00000 0.04844 0.05115 =
0.03321 -0.01024 0.00969 -0.01272
F3E' 3 0.965221 0.311877 1.106513 -61.00000 0.06076 0.07600 =
0.04300 0.00930 -0.02098 -0.03807
PART 0
REM molecule F
S1F 6 0.588355 0.884732 0.446397 11.00000 0.02595 0.03242 =
0.03385 -0.00442 -0.00592 -0.00987
O1F 5 0.620334 0.680891 0.606484 11.00000 0.03464 0.03868 =
0.03495 -0.00100 -0.00502 -0.01856
N1F 4 0.797188 0.759035 0.525042 11.00000 0.03075 0.03962 =
0.02902 0.00471 -0.01097 -0.01577
H1F 2 0.849215 0.708582 0.563904 11.00000 -1.20000
N2F 4 0.836633 0.850249 0.449112 11.00000 0.03318 0.04180 =
0.02831 0.00011 -0.00790 -0.01870
C1F 1 0.668940 0.756379 0.541186 11.00000 0.02862 0.03269 =
0.02470 -0.00647 -0.00459 -0.01098
C2F 1 0.738237 0.920808 0.403036 11.00000 0.03046 0.03481 =
0.02254 -0.00605 -0.00315 -0.01444
SADI 0.020 C2F C3F C2F C3F'
SAME 0.020 C3F' F1F' F2F' F3F'
EADP C3F C3F'
EADP F1F F1F'
EADP F2F F2F'
EADP F3F F3F'
PART 1
C3F 1 0.754444 1.029265 0.313147 71.00000 0.03872 0.03660 =
0.02972 -0.00518 -0.00510 -0.01666
F1F 3 0.788539 1.021722 0.219202 71.00000 0.14140 0.05011 =
0.02123 -0.00422 0.00402 -0.03687
F2F 3 0.640836 1.110166 0.312813 71.00000 0.04997 0.03900 =
0.06461 0.00263 -0.00846 -0.00925
F3F 3 0.845276 1.063732 0.323102 71.00000 0.06789 0.05666 =
0.07028 0.00950 -0.02754 -0.04219
PART 2
C3F' 1 0.758713 1.023687 0.309572 -71.00000 0.03872 0.03660 =
0.02972 -0.00518 -0.00510 -0.01666
F1F' 3 0.718146 1.104303 0.342702 -71.00000 0.14140 0.05011 =
0.02123 -0.00422 0.00402 -0.03687
F2F' 3 0.884727 1.017882 0.264102 -71.00000 0.04997 0.03900 =
0.06461 0.00263 -0.00846 -0.00925
F3F' 3 0.676099 1.064816 0.243576 -71.00000 0.06789 0.05666 =
0.07028 0.00950 -0.02754 -0.04219
PART 0
HKLF 4
REM m22299 : space group P1bar
REM wR2 = 0.0899, GooF = S = 1.024, Restrained GooF = 1.147 for all data
REM R1 = 0.0366 for 6646 Fo > 4sig(Fo) and 0.0472 for all 8021 data
REM 728 parameters refined using 273 restraints
END
WGHT 0.0319 1.2580
REM Instructions for potential hydrogen bonds
HTAB N1A O1B
HTAB N1B O1A
HTAB N1B O1A_$1
HTAB N1C O1D
HTAB N1D O1C
HTAB N1D O1F
HTAB N1E O1C
HTAB N1E O1F
HTAB N1F O1E
REM Highest difference peak 0.411, deepest hole -0.313, 1-sigma level 0.049
Q1 1 0.5414 0.8562 0.1572 11.00000 0.05 0.41
Q2 1 0.3198 0.9559 0.3483 11.00000 0.05 0.38
Q3 1 0.4201 0.1914 1.2094 11.00000 0.05 0.35
Q4 1 0.6658 0.7753 0.2300 11.00000 0.05 0.34
Q5 1 0.8996 1.0166 0.2931 11.00000 0.05 0.33
Q6 1 0.7461 0.9712 0.3619 11.00000 0.05 0.32
Q7 1 0.8606 1.0108 0.2302 11.00000 0.05 0.31
Q8 1 0.8176 0.2336 1.0687 11.00000 0.05 0.31
Q9 1 0.1016 0.9620 0.4016 11.00000 0.05 0.30
Q10 1 0.8038 0.1439 0.8711 11.00000 0.05 0.30
Q11 1 0.7336 0.1221 0.9991 11.00000 0.05 0.30
Q12 1 0.7604 0.8579 0.1283 11.00000 0.05 0.30
Q13 1 0.2324 0.8774 0.4456 11.00000 0.05 0.30
Q14 1 0.7382 0.8007 0.0965 11.00000 0.05 0.29
Q15 1 0.9339 0.2886 0.7170 11.00000 0.05 0.29
Q16 1 0.8785 0.3564 1.0067 11.00000 0.05 0.29
Q17 1 0.2129 0.2514 1.2004 11.00000 0.05 0.29
Q18 1 0.2395 0.1926 1.1481 11.00000 0.05 0.28
Q19 1 0.3053 0.2473 1.2301 11.00000 0.05 0.28
Q20 1 0.6396 0.8052 0.4946 11.00000 0.05 0.28
;
_shelx_res_checksum 48456
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S S1A 0.96653(5) 0.22146(4) 0.77875(4) 0.03426(12) Uani d 1 . .
O O1A 0.95363(14) 0.40427(12) 0.59471(11) 0.0408(3) Uani d 1 . .
N N1A 0.76657(16) 0.34097(14) 0.68704(13) 0.0350(4) Uani d 1 . .
H H1A 0.720(2) 0.3890(16) 0.6429(16) 0.042 Uiso d 1 . .
N N2A 0.71853(16) 0.25921(14) 0.77307(13) 0.0365(4) Uani d 1 . .
C C1A 0.89728(18) 0.33853(15) 0.66966(14) 0.0286(4) Uani d 1 . .
C C2A 0.81231(18) 0.19210(15) 0.82619(14) 0.0294(4) Uani d 1 . .
C C3A 0.7884(12) 0.0917(7) 0.9244(7) 0.0411(6) Uani d 0.731(9) A 1
F F1A 0.8079(7) 0.0963(5) 1.0078(2) 0.1020(18) Uani d 0.731(9) A 1
F F2A 0.8728(5) 0.0021(2) 0.9115(4) 0.1037(19) Uani d 0.731(9) A 1
F F3A 0.6673(3) 0.0848(4) 0.9448(4) 0.0895(16) Uani d 0.731(9) A 1
C C3A' 0.792(3) 0.0889(17) 0.9217(17) 0.0411(6) Uani d 0.269(9) A 2
F F1A' 0.7891(17) 0.0107(7) 0.8980(6) 0.081(4) Uani d 0.269(9) A 2
F F2A' 0.6812(11) 0.1049(7) 0.9895(8) 0.084(4) Uani d 0.269(9) A 2
F F3A' 0.8842(9) 0.0400(8) 0.9797(8) 0.068(3) Uani d 0.269(9) A 2
S S1B 0.55246(4) 0.65799(4) 0.34668(4) 0.03139(12) Uani d 1 . .
O O1B 0.63289(14) 0.48600(12) 0.52132(12) 0.0451(4) Uani d 1 . .
N N1B 0.77624(15) 0.59413(13) 0.40477(12) 0.0291(3) Uani d 1 . .
H H1B 0.8414(18) 0.5583(16) 0.4356(16) 0.035 Uiso d 1 . .
N N2B 0.78780(15) 0.68295(13) 0.31098(12) 0.0313(3) Uani d 1 . .
C C1B 0.65984(18) 0.56361(15) 0.44064(15) 0.0300(4) Uani d 1 . .
C C2B 0.67908(18) 0.72306(15) 0.27328(14) 0.0291(4) Uani d 1 . .
C C3B 0.6649(7) 0.8230(4) 0.1690(4) 0.0376(6) Uani d 0.802(7) B 1
F F1B 0.5873(4) 0.8191(3) 0.1169(2) 0.0688(9) Uani d 0.802(7) B 1
F F2B 0.6098(5) 0.91515(18) 0.1856(2) 0.0919(15) Uani d 0.802(7) B 1
F F3B 0.7804(2) 0.8280(3) 0.1034(2) 0.0872(14) Uani d 0.802(7) B 1
C C3B' 0.657(3) 0.8255(15) 0.1755(15) 0.0376(6) Uani d 0.198(7) B 2
F F1B' 0.7410(13) 0.8816(9) 0.1520(10) 0.069(4) Uani d 0.198(7) B 2
F F2B' 0.6675(19) 0.8020(9) 0.0960(8) 0.076(4) Uani d 0.198(7) B 2
F F3B' 0.5395(10) 0.8927(9) 0.1870(9) 0.073(3) Uani d 0.198(7) B 2
S S1C 0.51557(5) 0.34764(4) 1.01026(4) 0.03561(13) Uani d 1 . .
O O1C 0.52164(14) 0.50625(12) 0.80892(11) 0.0396(3) Uani d 1 . .
N N1C 0.33717(16) 0.43878(13) 0.89515(13) 0.0323(4) Uani d 1 . .
H H1C 0.295(2) 0.4746(17) 0.8448(15) 0.039 Uiso d 1 . .
N N2C 0.28288(16) 0.36498(13) 0.98623(13) 0.0338(4) Uani d 1 . .
C C1C 0.46203(18) 0.44504(15) 0.88628(14) 0.0285(4) Uani d 1 . .
C C2C 0.36572(18) 0.31244(15) 1.05150(14) 0.0297(4) Uani d 1 . .
C C3C 0.3342(8) 0.2217(5) 1.1581(4) 0.0396(6) Uani d 0.789(5) C 1
F F1C 0.3650(4) 0.2303(2) 1.23606(15) 0.0761(10) Uani d 0.789(5) C 1
F F2C 0.4036(4) 0.12531(17) 1.1556(2) 0.0997(16) Uani d 0.789(5) C 1
F F3C 0.2062(2) 0.2288(3) 1.1867(2) 0.0937(14) Uani d 0.789(5) C 1
C C3C' 0.335(3) 0.2182(18) 1.1521(14) 0.0396(6) Uani d 0.211(5) C 2
F F1C' 0.2788(13) 0.1565(8) 1.1434(6) 0.069(3) Uani d 0.211(5) C 2
F F2C' 0.2543(14) 0.2491(6) 1.2276(7) 0.079(4) Uani d 0.211(5) C 2
F F3C' 0.4371(9) 0.1531(10) 1.1961(9) 0.084(4) Uani d 0.211(5) C 2
S S1D 0.12479(5) 0.74725(4) 0.55582(4) 0.03674(13) Uani d 1 . .
O O1D 0.22315(13) 0.56130(11) 0.71384(11) 0.0359(3) Uani d 1 . .
N N1D 0.34765(15) 0.68830(13) 0.61291(13) 0.0316(3) Uani d 1 . .
H H1D 0.4136(18) 0.6541(17) 0.6423(17) 0.038 Uiso d 1 . .
N N2D 0.34835(16) 0.78693(14) 0.52875(13) 0.0367(4) Uani d 1 . .
C C1D 0.23960(18) 0.64841(15) 0.64245(14) 0.0280(4) Uani d 1 . .
C C2D 0.2393(2) 0.82565(16) 0.49213(15) 0.0343(4) Uani d 1 . .
C C3D 0.2279(17) 0.9296(11) 0.3921(11) 0.0446(16) Uani d 0.499(5) D 1
F F1D 0.2101(9) 1.0139(4) 0.4116(5) 0.112(3) Uani d 0.499(5) D 1
F F2D 0.3266(4) 0.9244(3) 0.3131(3) 0.0764(15) Uani d 0.499(5) D 1
F F3D 0.1208(4) 0.9442(4) 0.3547(4) 0.087(2) Uani d 0.499(5) D 1
C C3D' 0.2036(17) 0.9381(11) 0.4023(11) 0.0446(16) Uani d 0.501(5) D 2
F F1D' 0.2156(10) 0.9282(4) 0.3157(3) 0.116(3) Uani d 0.501(5) D 2
F F2D' 0.0860(4) 1.0024(3) 0.4237(4) 0.0802(16) Uani d 0.501(5) D 2
F F3D' 0.2875(4) 0.9973(4) 0.3863(5) 0.0759(18) Uani d 0.501(5) D 2
S S1E 1.01005(4) 0.44778(4) 0.86856(4) 0.03126(12) Uani d 1 . .
O O1E 0.94784(14) 0.58947(12) 0.67573(11) 0.0405(3) Uani d 1 . .
N N1E 0.79039(15) 0.50383(13) 0.80787(13) 0.0314(3) Uani d 1 . .
H H1E 0.7261(19) 0.5320(17) 0.7778(17) 0.038 Uiso d 1 . .
N N2E 0.77016(15) 0.42897(13) 0.91058(13) 0.0312(3) Uani d 1 . .
C C1E 0.91157(18) 0.52690(15) 0.76578(15) 0.0293(4) Uani d 1 . .
C C2E 0.87636(18) 0.39383(14) 0.95031(14) 0.0280(4) Uani d 1 . .
C C3E 0.8872(13) 0.3062(9) 1.0617(6) 0.0361(6) Uani d 0.69(3) E 1
F F1E 0.9321(9) 0.3380(7) 1.1172(7) 0.0522(13) Uani d 0.69(3) E 1
F F2E 0.9686(10) 0.2101(6) 1.0618(7) 0.0684(17) Uani d 0.69(3) E 1
F F3E 0.7664(7) 0.2929(10) 1.1172(8) 0.0677(19) Uani d 0.69(3) E 1
C C3E' 0.880(3) 0.308(2) 1.0615(14) 0.0361(6) Uani d 0.31(3) E 2
F F1E' 0.926(3) 0.2096(11) 1.0533(14) 0.072(4) Uani d 0.31(3) E 2
F F2E' 0.7658(15) 0.3082(18) 1.1266(18) 0.051(3) Uani d 0.31(3) E 2
F F3E' 0.965(2) 0.312(2) 1.1065(16) 0.063(4) Uani d 0.31(3) E 2
S S1F 0.58836(5) 0.88473(4) 0.44640(4) 0.03321(12) Uani d 1 . .
O O1F 0.62033(14) 0.68089(11) 0.60648(11) 0.0388(3) Uani d 1 . .
N N1F 0.79719(17) 0.75904(14) 0.52504(13) 0.0367(4) Uani d 1 . .
H H1F 0.849(2) 0.7086(16) 0.5639(17) 0.044 Uiso d 1 . .
N N2F 0.83663(16) 0.85025(14) 0.44911(13) 0.0364(4) Uani d 1 . .
C C1F 0.66894(18) 0.75638(15) 0.54119(14) 0.0296(4) Uani d 1 . .
C C2F 0.73824(18) 0.92081(15) 0.40304(14) 0.0298(4) Uani d 1 . .
C C3F 0.7544(3) 1.0293(2) 0.3131(2) 0.0362(5) Uani d 0.908(2) F 1
F F1F 0.7885(3) 1.02172(14) 0.21920(11) 0.0763(7) Uani d 0.908(2) F 1
F F2F 0.64084(16) 1.11017(12) 0.31281(15) 0.0615(5) Uani d 0.908(2) F 1
F F3F 0.84528(19) 1.06373(14) 0.32310(15) 0.0662(5) Uani d 0.908(2) F 1
C C3F' 0.759(2) 1.0237(17) 0.3096(18) 0.0362(5) Uani d 0.092(2) F 2
F F1F' 0.718(3) 1.1043(14) 0.3427(12) 0.0763(7) Uani d 0.092(2) F 2
F F2F' 0.8847(15) 1.0179(13) 0.2641(15) 0.0615(5) Uani d 0.092(2) F 2
F F3F' 0.6761(19) 1.0648(15) 0.2436(15) 0.0662(5) Uani d 0.092(2) F 2
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
S1A 0.0256(2) 0.0354(2) 0.0310(2) -0.01036(19) -0.00812(18) 0.00015(19)
O1A 0.0352(7) 0.0419(8) 0.0344(7) -0.0201(6) -0.0069(6) 0.0029(6)
N1A 0.0300(8) 0.0348(8) 0.0300(8) -0.0151(7) -0.0127(7) 0.0062(7)
N2A 0.0319(8) 0.0372(9) 0.0322(8) -0.0176(7) -0.0099(7) 0.0031(7)
C1A 0.0299(9) 0.0288(8) 0.0245(8) -0.0112(7) -0.0072(7) -0.0036(7)
C2A 0.0290(9) 0.0304(9) 0.0245(8) -0.0118(7) -0.0056(7) -0.0033(7)
C3A 0.0385(12) 0.0386(11) 0.0327(11) -0.0159(10) -0.0089(9) 0.0040(9)
F1A 0.176(5) 0.108(3) 0.0278(12) -0.085(3) -0.0336(19) 0.0169(14)
F2A 0.094(3) 0.0308(12) 0.099(3) -0.0039(15) 0.022(2) 0.0103(13)
F3A 0.0565(16) 0.088(2) 0.080(3) -0.0527(17) -0.0287(16) 0.0425(19)
C3A' 0.0385(12) 0.0386(11) 0.0327(11) -0.0159(10) -0.0089(9) 0.0040(9)
F1A' 0.160(10) 0.047(4) 0.042(3) -0.057(5) -0.021(5) 0.004(3)
F2A' 0.064(5) 0.046(4) 0.061(5) -0.005(4) 0.027(4) 0.012(3)
F3A' 0.064(5) 0.060(5) 0.058(5) -0.034(4) -0.039(4) 0.027(3)
S1B 0.0244(2) 0.0297(2) 0.0311(2) -0.01107(18) -0.01094(18) 0.00303(18)
O1B 0.0392(8) 0.0442(8) 0.0402(8) -0.0244(7) -0.0213(6) 0.0140(6)
N1B 0.0224(7) 0.0317(8) 0.0298(8) -0.0101(6) -0.0082(6) -0.0042(6)
N2B 0.0282(8) 0.0332(8) 0.0295(8) -0.0137(6) -0.0034(6) -0.0064(6)
C1B 0.0263(9) 0.0291(9) 0.0309(9) -0.0097(7) -0.0121(7) -0.0017(7)
C2B 0.0290(9) 0.0269(8) 0.0277(9) -0.0118(7) -0.0036(7) -0.0048(7)
C3B 0.0402(13) 0.0340(10) 0.0306(11) -0.0157(9) -0.0072(10) -0.0006(9)
F1B 0.085(2) 0.0696(17) 0.0473(14) -0.0416(16) -0.0370(14) 0.0152(11)
F2B 0.176(4) 0.0276(10) 0.0484(13) -0.0149(16) -0.024(2) -0.0022(9)
F3B 0.0469(12) 0.091(2) 0.0511(15) -0.0233(12) 0.0028(10) 0.0301(14)
C3B' 0.0402(13) 0.0340(10) 0.0306(11) -0.0157(9) -0.0072(10) -0.0006(9)
F1B' 0.075(7) 0.056(6) 0.063(6) -0.049(5) -0.037(5) 0.032(4)
F2B' 0.137(11) 0.053(5) 0.036(4) -0.018(7) -0.029(6) -0.013(4)
F3B' 0.060(5) 0.035(5) 0.070(6) 0.005(3) -0.017(4) 0.014(4)
S1C 0.0280(2) 0.0413(3) 0.0296(2) -0.0141(2) -0.01040(18) 0.0006(2)
O1C 0.0328(7) 0.0437(8) 0.0311(7) -0.0191(6) -0.0046(6) 0.0013(6)
N1C 0.0303(8) 0.0344(8) 0.0259(8) -0.0143(7) -0.0109(6) 0.0024(6)
N2C 0.0308(8) 0.0344(8) 0.0306(8) -0.0151(7) -0.0078(7) -0.0010(7)
C1C 0.0263(9) 0.0291(9) 0.0264(9) -0.0092(7) -0.0057(7) -0.0054(7)
C2C 0.0271(9) 0.0294(9) 0.0275(9) -0.0097(7) -0.0047(7) -0.0049(7)
C3C 0.0377(11) 0.0379(11) 0.0316(12) -0.0139(9) -0.0066(9) -0.0003(9)
F1C 0.112(2) 0.0858(19) 0.0287(10) -0.0521(18) -0.0219(12) 0.0062(10)
F2C 0.151(4) 0.0261(10) 0.0597(17) -0.0153(14) 0.0255(19) -0.0020(10)
F3C 0.0472(12) 0.113(3) 0.0635(18) -0.0458(14) -0.0143(11) 0.0371(16)
C3C' 0.0377(11) 0.0379(11) 0.0316(12) -0.0139(9) -0.0066(9) -0.0003(9)
F1C' 0.111(8) 0.062(5) 0.043(4) -0.066(6) -0.015(5) 0.007(3)
F2C' 0.114(8) 0.039(4) 0.042(4) -0.018(5) 0.024(5) -0.008(3)
F3C' 0.052(4) 0.072(7) 0.066(6) -0.017(4) -0.027(4) 0.035(5)
S1D 0.0316(2) 0.0360(3) 0.0367(3) -0.0148(2) -0.0166(2) 0.0028(2)
O1D 0.0348(7) 0.0359(7) 0.0326(7) -0.0158(6) -0.0154(6) 0.0020(6)
N1D 0.0236(8) 0.0372(8) 0.0312(8) -0.0114(7) -0.0083(6) -0.0059(7)
N2D 0.0320(8) 0.0407(9) 0.0331(9) -0.0182(7) -0.0032(7) -0.0056(7)
C1D 0.0258(9) 0.0318(9) 0.0243(8) -0.0091(7) -0.0073(7) -0.0061(7)
C2D 0.0358(10) 0.0347(10) 0.0285(9) -0.0163(8) -0.0053(8) -0.0036(8)
C3D 0.044(5) 0.0404(18) 0.037(2) -0.019(2) -0.009(2) 0.0020(16)
F1D 0.234(9) 0.0336(19) 0.068(3) -0.025(4) -0.056(5) -0.0092(19)
F2D 0.064(2) 0.069(2) 0.0406(18) -0.0176(18) 0.0047(16) 0.0153(15)
F3D 0.064(2) 0.088(3) 0.066(3) -0.038(2) -0.040(2) 0.039(2)
C3D' 0.044(5) 0.0404(18) 0.037(2) -0.019(2) -0.009(2) 0.0020(16)
F1D' 0.255(9) 0.059(2) 0.038(2) -0.043(5) -0.054(4) -0.0030(18)
F2D' 0.060(2) 0.0460(19) 0.089(3) -0.0044(15) -0.0225(19) 0.0116(18)
F3D' 0.068(2) 0.047(3) 0.089(4) -0.035(2) -0.034(2) 0.023(2)
S1E 0.0248(2) 0.0340(2) 0.0298(2) -0.01272(18) -0.00930(17) -0.00089(18)
O1E 0.0323(7) 0.0462(8) 0.0326(7) -0.0175(6) -0.0125(6) 0.0039(6)
N1E 0.0236(8) 0.0353(8) 0.0323(8) -0.0104(6) -0.0086(6) -0.0059(7)
N2E 0.0262(8) 0.0325(8) 0.0331(8) -0.0121(6) -0.0028(6) -0.0095(7)
C1E 0.0244(8) 0.0299(9) 0.0305(9) -0.0088(7) -0.0084(7) -0.0053(7)
C2E 0.0268(9) 0.0265(8) 0.0299(9) -0.0113(7) -0.0033(7) -0.0080(7)
C3E 0.0355(16) 0.0319(10) 0.0338(10) -0.0124(10) -0.0049(9) -0.0047(8)
F1E 0.071(3) 0.053(2) 0.0369(16) -0.022(2) -0.020(2) -0.0093(14)
F2E 0.089(4) 0.0332(16) 0.049(2) 0.0112(18) -0.016(2) -0.0081(13)
F3E 0.048(2) 0.091(5) 0.041(3) -0.043(3) -0.0090(19) 0.014(2)
C3E' 0.0355(16) 0.0319(10) 0.0338(10) -0.0124(10) -0.0049(9) -0.0047(8)
F1E' 0.123(10) 0.023(3) 0.041(4) -0.013(5) -0.015(6) 0.004(3)
F2E' 0.048(5) 0.051(4) 0.033(4) -0.013(4) 0.010(4) -0.010(3)
F3E' 0.061(6) 0.076(9) 0.043(5) -0.038(6) -0.021(5) 0.009(4)
S1F 0.0259(2) 0.0324(2) 0.0338(2) -0.00987(18) -0.00592(18) -0.00442(19)
O1F 0.0346(7) 0.0387(7) 0.0349(7) -0.0186(6) -0.0050(6) -0.0010(6)
N1F 0.0307(8) 0.0396(9) 0.0290(8) -0.0158(7) -0.0110(7) 0.0047(7)
N2F 0.0332(8) 0.0418(9) 0.0283(8) -0.0187(7) -0.0079(7) 0.0001(7)
C1F 0.0286(9) 0.0327(9) 0.0247(9) -0.0110(7) -0.0046(7) -0.0065(7)
C2F 0.0305(9) 0.0348(9) 0.0225(8) -0.0144(8) -0.0032(7) -0.0060(7)
C3F 0.0387(10) 0.0366(10) 0.0297(10) -0.0167(9) -0.0051(8) -0.0052(8)
F1F 0.141(2) 0.0501(9) 0.0212(7) -0.0369(11) 0.0040(9) -0.0042(6)
F2F 0.0500(9) 0.0390(8) 0.0646(11) -0.0093(7) -0.0085(8) 0.0026(7)
F3F 0.0679(11) 0.0567(10) 0.0703(11) -0.0422(9) -0.0275(9) 0.0095(8)
C3F' 0.0387(10) 0.0366(10) 0.0297(10) -0.0167(9) -0.0051(8) -0.0052(8)
F1F' 0.141(2) 0.0501(9) 0.0212(7) -0.0369(11) 0.0040(9) -0.0042(6)
F2F' 0.0500(9) 0.0390(8) 0.0646(11) -0.0093(7) -0.0085(8) 0.0026(7)
F3F' 0.0679(11) 0.0567(10) 0.0703(11) -0.0422(9) -0.0275(9) 0.0095(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
C2A S1A C1A . . 88.14(8) ?
C1A N1A N2A . . 119.32(15) ?
C1A N1A H1A . . 119.3(16) ?
N2A N1A H1A . . 121.2(16) ?
C2A N2A N1A . . 109.19(15) ?
O1A C1A N1A . . 126.00(17) ?
O1A C1A S1A . . 127.78(15) ?
N1A C1A S1A . . 106.22(12) ?
N2A C2A C3A' . . 121.6(12) ?
N2A C2A C3A . . 120.8(5) ?
N2A C2A S1A . . 117.06(14) ?
C3A' C2A S1A . . 121.2(12) ?
C3A C2A S1A . . 122.1(5) ?
F3A C3A F1A . . 107.9(8) ?
F3A C3A F2A . . 109.2(8) ?
F1A C3A F2A . . 107.7(8) ?
F3A C3A C2A . . 112.0(7) ?
F1A C3A C2A . . 110.0(7) ?
F2A C3A C2A . . 109.9(7) ?
F3A' C3A' F2A' . . 104.3(17) ?
F3A' C3A' F1A' . . 103.3(17) ?
F2A' C3A' F1A' . . 104.3(18) ?
F3A' C3A' C2A . . 115.2(19) ?
F2A' C3A' C2A . . 114.1(18) ?
F1A' C3A' C2A . . 114.4(18) ?
C2B S1B C1B . . 87.86(8) ?
N2B N1B C1B . . 118.20(15) ?
N2B N1B H1B . . 119.2(15) ?
C1B N1B H1B . . 122.4(15) ?
C2B N2B N1B . . 109.50(15) ?
O1B C1B N1B . . 127.14(16) ?
O1B C1B S1B . . 125.52(14) ?
N1B C1B S1B . . 107.33(12) ?
N2B C2B C3B' . . 122.3(10) ?
N2B C2B C3B . . 120.5(3) ?
N2B C2B S1B . . 117.11(14) ?
C3B' C2B S1B . . 120.5(10) ?
C3B C2B S1B . . 122.4(3) ?
F2B C3B F3B . . 108.9(5) ?
F2B C3B F1B . . 106.6(5) ?
F3B C3B F1B . . 106.2(5) ?
F2B C3B C2B . . 111.7(4) ?
F3B C3B C2B . . 112.1(4) ?
F1B C3B C2B . . 111.0(4) ?
F2B' C3B' F3B' . . 106.6(18) ?
F2B' C3B' F1B' . . 109.8(18) ?
F3B' C3B' F1B' . . 105.5(16) ?
F2B' C3B' C2B . . 110.7(16) ?
F3B' C3B' C2B . . 112.6(16) ?
F1B' C3B' C2B . . 111.4(15) ?
C2C S1C C1C . . 88.23(8) ?
N2C N1C C1C . . 119.38(15) ?
N2C N1C H1C . . 118.0(16) ?
C1C N1C H1C . . 122.4(16) ?
C2C N2C N1C . . 109.16(15) ?
O1C C1C N1C . . 125.55(17) ?
O1C C1C S1C . . 128.35(14) ?
N1C C1C S1C . . 106.10(12) ?
N2C C2C C3C' . . 118.9(10) ?
N2C C2C C3C . . 120.8(3) ?
N2C C2C S1C . . 117.10(14) ?
C3C' C2C S1C . . 123.7(10) ?
C3C C2C S1C . . 122.0(3) ?
F2C C3C F3C . . 111.2(5) ?
F2C C3C F1C . . 106.7(5) ?
F3C C3C F1C . . 105.0(5) ?
F2C C3C C2C . . 110.8(5) ?
F3C C3C C2C . . 111.8(5) ?
F1C C3C C2C . . 111.0(4) ?
F2C' C3C' F3C' . . 101.9(16) ?
F2C' C3C' F1C' . . 103.9(17) ?
F3C' C3C' F1C' . . 107.0(17) ?
F2C' C3C' C2C . . 113.3(17) ?
F3C' C3C' C2C . . 113.8(17) ?
F1C' C3C' C2C . . 115.6(16) ?
C2D S1D C1D . . 87.99(9) ?
C1D N1D N2D . . 118.36(15) ?
C1D N1D H1D . . 122.7(16) ?
N2D N1D H1D . . 118.9(16) ?
C2D N2D N1D . . 109.65(15) ?
O1D C1D N1D . . 127.28(16) ?
O1D C1D S1D . . 125.59(14) ?
N1D C1D S1D . . 107.14(13) ?
N2D C2D C3D . . 117.0(8) ?
N2D C2D C3D' . . 123.4(8) ?
N2D C2D S1D . . 116.86(14) ?
C3D C2D S1D . . 125.9(9) ?
C3D' C2D S1D . . 119.7(8) ?
F1D C3D F2D . . 110.1(14) ?
F1D C3D F3D . . 108.4(10) ?
F2D C3D F3D . . 103.9(14) ?
F1D C3D C2D . . 111.5(13) ?
F2D C3D C2D . . 114.5(9) ?
F3D C3D C2D . . 107.9(12) ?
F1D' C3D' F2D' . . 109.6(14) ?
F1D' C3D' F3D' . . 108.4(10) ?
F2D' C3D' F3D' . . 102.7(14) ?
F1D' C3D' C2D . . 111.5(13) ?
F2D' C3D' C2D . . 114.9(9) ?
F3D' C3D' C2D . . 109.0(13) ?
C2E S1E C1E . . 88.10(8) ?
C1E N1E N2E . . 118.65(15) ?
C1E N1E H1E . . 126.0(16) ?
N2E N1E H1E . . 115.3(16) ?
C2E N2E N1E . . 109.35(15) ?
O1E C1E N1E . . 127.58(17) ?
O1E C1E S1E . . 125.56(14) ?
N1E C1E S1E . . 106.86(13) ?
N2E C2E C3E' . . 119.3(11) ?
N2E C2E C3E . . 121.9(5) ?
N2E C2E S1E . . 117.02(14) ?
C3E' C2E S1E . . 123.7(11) ?
C3E C2E S1E . . 121.0(5) ?
F2E C3E F3E . . 109.1(9) ?
F2E C3E F1E . . 107.0(8) ?
F3E C3E F1E . . 105.9(9) ?
F2E C3E C2E . . 113.5(9) ?
F3E C3E C2E . . 110.5(9) ?
F1E C3E C2E . . 110.5(8) ?
F2E' C3E' F3E' . . 109(2) ?
F2E' C3E' F1E' . . 106(2) ?
F3E' C3E' F1E' . . 106.1(19) ?
F2E' C3E' C2E . . 116(2) ?
F3E' C3E' C2E . . 111.9(19) ?
F1E' C3E' C2E . . 107.3(18) ?
C2F S1F C1F . . 88.00(9) ?
C1F N1F N2F . . 119.42(16) ?
C1F N1F H1F . . 120.7(17) ?
N2F N1F H1F . . 119.7(17) ?
C2F N2F N1F . . 109.29(15) ?
O1F C1F N1F . . 126.26(17) ?
O1F C1F S1F . . 127.58(15) ?
N1F C1F S1F . . 106.16(13) ?
N2F C2F C3F' . . 120.0(10) ?
N2F C2F C3F . . 120.8(2) ?
N2F C2F S1F . . 117.12(14) ?
C3F' C2F S1F . . 122.7(10) ?
C3F C2F S1F . . 122.07(17) ?
F1F C3F F3F . . 108.5(3) ?
F1F C3F F2F . . 107.2(3) ?
F3F C3F F2F . . 105.7(3) ?
F1F C3F C2F . . 111.7(2) ?
F3F C3F C2F . . 112.0(2) ?
F2F C3F C2F . . 111.4(2) ?
F1F' C3F' F3F' . . 97.7(18) ?
F1F' C3F' F2F' . . 106(2) ?
F3F' C3F' F2F' . . 115.2(19) ?
F1F' C3F' C2F . . 108.7(18) ?
F3F' C3F' C2F . . 114.3(17) ?
F2F' C3F' C2F . . 113.6(16) ?
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
S1A C2A . 1.7279(18) ?
S1A C1A . 1.7825(18) ?
O1A C1A . 1.213(2) ?
N1A C1A . 1.355(2) ?
N1A N2A . 1.358(2) ?
N1A H1A . 0.819(16) ?
N2A C2A . 1.277(2) ?
C2A C3A' . 1.497(13) ?
C2A C3A . 1.500(5) ?
C3A F3A . 1.289(12) ?
C3A F1A . 1.295(12) ?
C3A F2A . 1.296(12) ?
C3A' F3A' . 1.29(3) ?
C3A' F2A' . 1.29(3) ?
C3A' F1A' . 1.29(3) ?
S1B C2B . 1.7251(18) ?
S1B C1B . 1.7725(17) ?
O1B C1B . 1.213(2) ?
N1B N2B . 1.357(2) ?
N1B C1B . 1.358(2) ?
N1B H1B . 0.826(15) ?
N2B C2B . 1.282(2) ?
C2B C3B' . 1.481(15) ?
C2B C3B . 1.509(4) ?
C3B F2B . 1.294(7) ?
C3B F3B . 1.305(7) ?
C3B F1B . 1.317(7) ?
C3B' F2B' . 1.27(2) ?
C3B' F3B' . 1.28(2) ?
C3B' F1B' . 1.29(2) ?
S1C C2C . 1.7261(18) ?
S1C C1C . 1.7835(18) ?
O1C C1C . 1.211(2) ?
N1C N2C . 1.357(2) ?
N1C C1C . 1.358(2) ?
N1C H1C . 0.829(15) ?
N2C C2C . 1.279(2) ?
C2C C3C' . 1.485(14) ?
C2C C3C . 1.506(4) ?
C3C F2C . 1.283(8) ?
C3C F3C . 1.299(8) ?
C3C F1C . 1.317(7) ?
C3C' F2C' . 1.27(2) ?
C3C' F3C' . 1.28(2) ?
C3C' F1C' . 1.29(2) ?
S1D C2D . 1.7262(19) ?
S1D C1D . 1.7728(17) ?
O1D C1D . 1.214(2) ?
N1D C1D . 1.355(2) ?
N1D N2D . 1.357(2) ?
N1D H1D . 0.821(15) ?
N2D C2D . 1.279(3) ?
C2D C3D . 1.501(9) ?
C2D C3D' . 1.516(9) ?
C3D F1D . 1.26(2) ?
C3D F2D . 1.284(15) ?
C3D F3D . 1.34(2) ?
C3D' F1D' . 1.25(2) ?
C3D' F2D' . 1.293(15) ?
C3D' F3D' . 1.35(2) ?
S1E C2E . 1.7262(18) ?
S1E C1E . 1.7764(18) ?
O1E C1E . 1.214(2) ?
N1E C1E . 1.357(2) ?
N1E N2E . 1.360(2) ?
N1E H1E . 0.814(15) ?
N2E C2E . 1.281(2) ?
C2E C3E' . 1.490(13) ?
C2E C3E . 1.506(6) ?
C3E F2E . 1.301(12) ?
C3E F3E . 1.329(11) ?
C3E F1E . 1.333(12) ?
C3E' F2E' . 1.29(2) ?
C3E' F3E' . 1.31(2) ?
C3E' F1E' . 1.32(3) ?
S1F C2F . 1.7297(18) ?
S1F C1F . 1.7881(18) ?
O1F C1F . 1.213(2) ?
N1F C1F . 1.354(2) ?
N1F N2F . 1.357(2) ?
N1F H1F . 0.820(16) ?
N2F C2F . 1.275(2) ?
C2F C3F' . 1.484(17) ?
C2F C3F . 1.505(3) ?
C3F F1F . 1.300(4) ?
C3F F3F . 1.319(4) ?
C3F F2F . 1.326(4) ?
C3F' F1F' . 1.28(2) ?
C3F' F3F' . 1.30(2) ?
C3F' F2F' . 1.30(2) ?
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
N1A H1A O1B . 0.819(16) 1.918(16) 2.726(2) 169(2) ?
N1B H1B O1A . 0.826(15) 2.574(17) 3.328(2) 152.3(19) ?
N1B H1B O1A 2_766 0.826(15) 2.347(19) 2.955(2) 131.0(18) ?
N1C H1C O1D . 0.829(15) 1.927(16) 2.7485(19) 171(2) ?
N1D H1D O1C . 0.821(15) 2.605(17) 3.342(2) 150(2) ?
N1D H1D O1F . 0.821(15) 2.280(19) 2.908(2) 134(2) ?
N1E H1E O1C . 0.814(15) 2.262(19) 2.912(2) 137(2) ?
N1E H1E O1F . 0.814(15) 2.643(18) 3.359(2) 148(2) ?
N1F H1F O1E . 0.820(16) 1.952(16) 2.764(2) 171(2) ?
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
C1A N1A N2A C2A . . . . 1.5(3) ?
N2A N1A C1A O1A . . . . 177.87(19) ?
N2A N1A C1A S1A . . . . -2.7(2) ?
C2A S1A C1A O1A . . . . -178.3(2) ?
C2A S1A C1A N1A . . . . 2.28(14) ?
N1A N2A C2A C3A' . . . . -176.0(14) ?
N1A N2A C2A C3A . . . . -178.6(6) ?
N1A N2A C2A S1A . . . . 0.6(2) ?
C1A S1A C2A N2A . . . . -1.78(17) ?
C1A S1A C2A C3A' . . . . 174.9(14) ?
C1A S1A C2A C3A . . . . 177.4(6) ?
N2A C2A C3A F3A . . . . 0.0(11) ?
S1A C2A C3A F3A . . . . -179.1(6) ?
N2A C2A C3A F1A . . . . -120.0(7) ?
S1A C2A C3A F1A . . . . 60.9(10) ?
N2A C2A C3A F2A . . . . 121.6(7) ?
S1A C2A C3A F2A . . . . -57.5(10) ?
N2A C2A C3A' F3A' . . . . -167.5(15) ?
S1A C2A C3A' F3A' . . . . 16(3) ?
N2A C2A C3A' F2A' . . . . -47(3) ?
S1A C2A C3A' F2A' . . . . 136.6(18) ?
N2A C2A C3A' F1A' . . . . 73(2) ?
S1A C2A C3A' F1A' . . . . -103(2) ?
C1B N1B N2B C2B . . . . 0.5(2) ?
N2B N1B C1B O1B . . . . 178.8(2) ?
N2B N1B C1B S1B . . . . -0.7(2) ?
C2B S1B C1B O1B . . . . -179.0(2) ?
C2B S1B C1B N1B . . . . 0.47(14) ?
N1B N2B C2B C3B' . . . . 175.6(12) ?
N1B N2B C2B C3B . . . . 179.9(3) ?
N1B N2B C2B S1B . . . . -0.1(2) ?
C1B S1B C2B N2B . . . . -0.25(16) ?
C1B S1B C2B C3B' . . . . -176.0(11) ?
C1B S1B C2B C3B . . . . 179.8(3) ?
N2B C2B C3B F2B . . . . -92.6(5) ?
S1B C2B C3B F2B . . . . 87.3(6) ?
N2B C2B C3B F3B . . . . 29.9(6) ?
S1B C2B C3B F3B . . . . -150.1(4) ?
N2B C2B C3B F1B . . . . 148.5(4) ?
S1B C2B C3B F1B . . . . -31.5(6) ?
N2B C2B C3B' F2B' . . . . 105.9(18) ?
S1B C2B C3B' F2B' . . . . -79(2) ?
N2B C2B C3B' F3B' . . . . -134.9(15) ?
S1B C2B C3B' F3B' . . . . 41(2) ?
N2B C2B C3B' F1B' . . . . -17(2) ?
S1B C2B C3B' F1B' . . . . 158.9(14) ?
C1C N1C N2C C2C . . . . 0.7(3) ?
N2C N1C C1C O1C . . . . 179.06(19) ?
N2C N1C C1C S1C . . . . -1.6(2) ?
C2C S1C C1C O1C . . . . -179.2(2) ?
C2C S1C C1C N1C . . . . 1.48(14) ?
N1C N2C C2C C3C' . . . . -173.3(12) ?
N1C N2C C2C C3C . . . . -177.6(4) ?
N1C N2C C2C S1C . . . . 0.6(2) ?
C1C S1C C2C N2C . . . . -1.29(17) ?
C1C S1C C2C C3C' . . . . 172.3(12) ?
C1C S1C C2C C3C . . . . 176.9(4) ?
N2C C2C C3C F2C . . . . 105.1(6) ?
S1C C2C C3C F2C . . . . -73.0(6) ?
N2C C2C C3C F3C . . . . -19.6(7) ?
S1C C2C C3C F3C . . . . 162.2(4) ?
N2C C2C C3C F1C . . . . -136.5(4) ?
S1C C2C C3C F1C . . . . 45.4(7) ?
N2C C2C C3C' F2C' . . . . -82(2) ?
S1C C2C C3C' F2C' . . . . 104.1(19) ?
N2C C2C C3C' F3C' . . . . 161.8(15) ?
S1C C2C C3C' F3C' . . . . -12(3) ?
N2C C2C C3C' F1C' . . . . 37(2) ?
S1C C2C C3C' F1C' . . . . -136.1(15) ?
C1D N1D N2D C2D . . . . 0.5(3) ?
N2D N1D C1D O1D . . . . 178.44(19) ?
N2D N1D C1D S1D . . . . -1.0(2) ?
C2D S1D C1D O1D . . . . -178.59(19) ?
C2D S1D C1D N1D . . . . 0.85(14) ?
N1D N2D C2D C3D . . . . -174.6(9) ?
N1D N2D C2D C3D' . . . . 176.2(9) ?
N1D N2D C2D S1D . . . . 0.2(2) ?
C1D S1D C2D N2D . . . . -0.65(18) ?
C1D S1D C2D C3D . . . . 173.7(9) ?
C1D S1D C2D C3D' . . . . -176.8(9) ?
N2D C2D C3D F1D . . . . -73.1(13) ?
S1D C2D C3D F1D . . . . 112.6(14) ?
N2D C2D C3D F2D . . . . 53(2) ?
S1D C2D C3D F2D . . . . -121.5(14) ?
N2D C2D C3D F3D . . . . 167.9(8) ?
S1D C2D C3D F3D . . . . -6.4(16) ?
N2D C2D C3D' F1D' . . . . 106.3(15) ?
S1D C2D C3D' F1D' . . . . -77.8(13) ?
N2D C2D C3D' F2D' . . . . -128.1(14) ?
S1D C2D C3D' F2D' . . . . 48(2) ?
N2D C2D C3D' F3D' . . . . -13.4(16) ?
S1D C2D C3D' F3D' . . . . 162.4(7) ?
C1E N1E N2E C2E . . . . 0.9(2) ?
N2E N1E C1E O1E . . . . 178.64(19) ?
N2E N1E C1E S1E . . . . -1.6(2) ?
C2E S1E C1E O1E . . . . -178.87(19) ?
C2E S1E C1E N1E . . . . 1.36(14) ?
N1E N2E C2E C3E' . . . . -178.1(13) ?
N1E N2E C2E C3E . . . . -177.4(6) ?
N1E N2E C2E S1E . . . . 0.3(2) ?
C1E S1E C2E N2E . . . . -1.04(16) ?
C1E S1E C2E C3E' . . . . 177.3(14) ?
C1E S1E C2E C3E . . . . 176.7(6) ?
N2E C2E C3E F2E . . . . 108.4(9) ?
S1E C2E C3E F2E . . . . -69.2(11) ?
N2E C2E C3E F3E . . . . -14.5(13) ?
S1E C2E C3E F3E . . . . 167.9(8) ?
N2E C2E C3E F1E . . . . -131.3(8) ?
S1E C2E C3E F1E . . . . 51.0(12) ?
N2E C2E C3E' F2E' . . . . -29(3) ?
S1E C2E C3E' F2E' . . . . 152.8(17) ?
N2E C2E C3E' F3E' . . . . -155(2) ?
S1E C2E C3E' F3E' . . . . 27(3) ?
N2E C2E C3E' F1E' . . . . 89(2) ?
S1E C2E C3E' F1E' . . . . -89(2) ?
C1F N1F N2F C2F . . . . -0.9(3) ?
N2F N1F C1F O1F . . . . -179.47(19) ?
N2F N1F C1F S1F . . . . 1.2(2) ?
C2F S1F C1F O1F . . . . 179.82(19) ?
C2F S1F C1F N1F . . . . -0.88(14) ?
N1F N2F C2F C3F' . . . . -174.3(13) ?
N1F N2F C2F C3F . . . . -178.5(2) ?
N1F N2F C2F S1F . . . . 0.1(2) ?
C1F S1F C2F N2F . . . . 0.50(17) ?
C1F S1F C2F C3F' . . . . 174.7(13) ?
C1F S1F C2F C3F . . . . 179.1(2) ?
N2F C2F C3F F1F . . . . 92.2(3) ?
S1F C2F C3F F1F . . . . -86.3(3) ?
N2F C2F C3F F3F . . . . -29.7(4) ?
S1F C2F C3F F3F . . . . 151.8(2) ?
N2F C2F C3F F2F . . . . -147.8(2) ?
S1F C2F C3F F2F . . . . 33.6(3) ?
N2F C2F C3F' F1F' . . . . -98.9(19) ?
S1F C2F C3F' F1F' . . . . 87(2) ?
N2F C2F C3F' F3F' . . . . 153.2(17) ?
S1F C2F C3F' F3F' . . . . -21(3) ?
N2F C2F C3F' F2F' . . . . 18(3) ?
S1F C2F C3F' F2F' . . . . -155.7(15) ?