#------------------------------------------------------------------------------
#$Date: 2023-12-20 03:57:50 +0100 (Wed, 20 Dec 2023) $
#$Revision: 288432 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022963.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_2022963
loop_
_publ_author_name
'Metwally, Nadia H.'
'Elgemeie, Galal H.'
'Jones, Peter G.'
_publ_section_title
;
Crystal structure of
2-[(5-amino-1-tosyl-1H-pyrazol-3-yl)oxy]-1-(4-methoxyphenyl)ethan-1-one
1,4-dioxane monosolvate
;
_journal_coeditor_code YZ2045
_journal_issue 1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S205698902301054X
_journal_volume 80
_journal_year 2023
_chemical_formula_iupac 'C19 H19 N3 O5 S, C4 H8 O2'
_chemical_formula_moiety 'C19 H19 N3 O5 S, C4 H8 O2'
_chemical_formula_sum 'C23 H27 N3 O7 S'
_chemical_formula_weight 489.53
_chemical_name_common
'2-{[5-Amino-1-(4-methylbenzene-1-sulfonyl)-1H-pyrazol-3-yl]oxy}-1-(4-methoxyphenyl)ethan-1-one 1,4-dioxane monosolvate'
_chemical_name_systematic
;
2-[(5-Amino-1-tosyl-1H-pyrazol-3-yl)oxy]-1-(4-methoxyphenyl)ethan-1-one
1,4-dioxane monosolvate
;
_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 mixed
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 116.9553(12)
_cell_angle_beta 104.8418(10)
_cell_angle_gamma 91.0281(10)
_cell_formula_units_Z 2
_cell_length_a 8.26968(10)
_cell_length_b 12.50096(14)
_cell_length_c 12.76743(16)
_cell_measurement_reflns_used 105453
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 45.0150
_cell_measurement_theta_min 2.5580
_cell_volume 1123.39(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2019/3 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015a)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015b)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'XtaLAB Synergy'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0267
_diffrn_reflns_av_unetI/netI 0.0121
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 187554
_diffrn_reflns_theta_full 44.000
_diffrn_reflns_theta_max 44.885
_diffrn_reflns_theta_min 2.579
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.196
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.91404
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.447
_exptl_crystal_description block
_exptl_crystal_F_000 516
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.15
_refine_diff_density_max 0.672
_refine_diff_density_min -0.378
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 330
_refine_ls_number_reflns 18415
_refine_ls_number_restraints 22
_refine_ls_restrained_S_all 1.043
_refine_ls_R_factor_all 0.0314
_refine_ls_R_factor_gt 0.0266
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0838
_refine_ls_wR_factor_ref 0.0865
_reflns_number_gt 16161
_reflns_number_total 18415
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2045sup1.cif
_cod_data_source_block I
_cod_database_code 2022963
_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 0.962
_shelx_estimated_absorpt_t_max 0.971
_shelx_hkl_file
;
0 0 2 869.875 22.7788 1
0 0 -2 870.497 22.9503 4
0 0 -2 894.453 22.6632 40
0 0 2 877.822 22.7813 32
0 0 2 900.311 22.8246 16
0 0 -2 937.418 22.4120 11
0 0 -2 859.188 22.8884 16
0 0 -2 895.475 22.8723 15
0 0 2 889.208 22.7812 28
0 0 2 909.718 23.0117 23
0 0 -2 888.998 22.9010 23
0 0 -2 927.302 22.3866 25
0 0 2 957.583 22.4784 26
0 0 -2 905.670 22.8867 9
0 0 2 899.934 22.9702 9
0 0 2 954.696 22.9642 10
0 0 2 880.648 22.6661 6
0 0 3 1400.15 34.8432 9
0 0 3 1438.71 34.7854 10
0 0 3 1335.31 34.2981 6
0 0 -3 1374.84 34.7809 4
0 0 -3 1318.12 34.3185 40
0 0 3 1342.25 34.2593 40
0 0 3 1389.07 33.9027 11
0 0 -3 1374.23 33.9305 11
0 0 -3 1361.32 34.7341 16
0 0 3 1348.04 34.5268 28
0 0 3 1427.99 34.8890 23
0 0 3 1515.12 34.0378 26
0 0 -3 1328.04 33.8762 25
0 0 -3 1327.04 33.8746 18
0 0 4 648.239 17.8294 10
0 0 -4 666.484 17.4988 6
0 0 4 669.275 17.9814 9
0 0 -4 692.557 17.9787 4
0 0 -4 697.956 17.4270 40
0 0 -4 629.152 16.8212 38
0 0 -4 657.173 17.8497 16
0 0 -4 700.162 16.8206 11
0 0 4 657.720 17.5917 28
0 0 4 652.252 18.0026 23
0 0 -4 615.355 16.6822 25
0 0 4 723.281 16.8841 26
0 0 -4 622.958 16.7020 18
0 0 -5 286.800 7.45578 7
0 0 5 282.456 9.24919 10
0 0 5 290.623 9.38659 9
0 0 -5 284.054 8.82762 6
0 0 -5 301.079 9.39224 4
0 0 -5 308.287 8.72183 40
0 0 -5 284.197 7.91017 11
0 0 5 295.251 9.00249 28
0 0 -5 291.383 7.80104 25
0 0 5 286.810 7.94992 26
0 0 -5 283.854 7.36297 21
0 0 -5 281.643 7.80491 18
0 0 6 26.0843 3.09335 10
0 0 -6 24.3729 2.50481 6
0 0 -6 24.7518 1.18247 7
0 0 6 28.3565 3.11234 9
0 0 -6 23.7013 2.77331 1
0 0 -6 27.0876 2.85809 4
0 0 -6 23.8117 2.30079 40
0 0 -6 28.2291 2.62070 33
0 0 -6 22.6724 1.65757 11
0 0 6 24.9508 2.20287 14
0 0 6 27.0967 2.65302 28
0 0 -6 24.4183 1.58854 25
0 0 -6 24.2679 1.56594 18
0 0 7 777.205 22.4146 9
0 0 -7 754.744 21.4162 6
0 0 7 776.085 22.2655 10
0 0 -7 789.649 22.3190 4
0 0 -7 750.638 21.6722 3
0 0 -7 794.458 22.0680 1
0 0 -7 772.179 21.1537 40
0 0 -7 771.793 21.6096 33
0 0 -7 772.782 20.0455 11
0 0 7 740.880 20.6365 14
0 0 7 765.743 21.6083 28
0 0 -7 776.915 19.7933 25
0 0 -7 790.668 19.8360 18
0 0 8 175.832 7.73720 10
0 0 -8 153.637 6.80693 6
0 0 8 160.676 7.65287 9
0 0 -8 170.106 7.65640 4
0 0 -8 166.396 7.34497 1
0 0 -8 163.007 7.04500 3
0 0 -8 165.405 6.57515 40
0 0 -8 176.247 7.11464 33
0 0 -8 157.989 5.35505 11
0 0 8 163.849 6.11915 14
0 0 -8 172.925 7.31298 29
0 0 8 164.276 7.00276 28
0 0 -8 174.332 5.15099 25
0 0 -8 163.868 5.13822 18
0 0 -9 2414.94 64.6189 6
0 0 9 2636.25 66.3250 9
0 0 9 2475.89 65.7290 10
0 0 -9 2550.56 64.9704 3
0 0 -9 2574.43 66.0526 4
0 0 -9 2557.68 65.5933 1
0 0 -9 2324.75 64.0292 40
0 0 -9 2543.13 64.9419 33
0 0 -9 2524.34 62.4811 11
0 0 9 2575.72 63.4726 14
0 0 9 2487.03 64.8718 28
0 0 -9 2432.74 65.0218 29
0 0 -9 2526.77 62.0654 25
0 0 -9 2508.90 62.0520 18
0 0 10 1009.21 29.3604 10
0 0 10 973.951 29.5295 9
0 0 -10 1001.04 28.2543 6
0 0 -10 1000.44 29.4677 4
0 0 -10 1003.06 29.0237 1
0 0 -10 1054.08 27.7244 40
0 0 -10 1050.16 28.5380 33
0 0 10 1029.24 28.3874 13
0 0 10 946.645 26.5197 14
0 0 -10 918.365 25.4288 11
0 0 10 989.398 28.3630 28
0 0 -10 998.368 28.6723 29
0 0 -10 1000.99 25.0349 25
0 0 -10 991.145 24.9199 18
0 0 -11 9607.39 236.092 40
0 0 -11 9538.37 237.085 33
0 0 11 9586.63 234.858 14
0 0 11 9780.48 237.032 13
0 0 -11 9483.47 237.356 29
0 0 11 9522.26 237.085 28
0 0 -11 9552.30 236.863 6
0 0 11 9315.03 238.773 9
0 0 11 9520.96 238.312 10
0 0 -11 9441.29 238.553 4
0 0 -11 9508.97 237.834 1
0 0 -12 24.4526 4.83957 1
0 0 -12 18.6543 5.03190 4
0 0 -12 25.1658 4.21702 40
0 0 -12 15.2106 4.28828 33
0 0 12 24.8220 4.84545 13
0 0 12 19.7574 3.16842 14
0 0 -12 24.7874 4.69337 29
0 0 12 9.74920 4.23117 28
0 0 -12 22.4253 4.69376 24
0 0 -12 22.9061 4.46527 6
0 0 12 22.2299 5.70904 10
0 0 12 22.5031 5.14432 9
0 0 -13 193.820 10.5344 1
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0 0 -13 193.422 9.69357 33
0 0 13 192.376 7.41052 14
0 0 13 171.431 9.24670 13
0 0 13 186.704 9.71661 28
0 0 -13 187.771 9.89036 29
0 0 -13 195.448 10.0055 24
0 0 13 178.381 10.9532 9
0 0 -13 198.958 9.66063 6
0 0 13 196.121 11.0288 10
0 0 -14 4.10221 4.86257 1
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0 0 -14 4.44540 4.15761 40
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0 0 14-0.54492 4.59587 13
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10 12 2-2.45588 9.13276 14
10 12 2-4.82742 8.29166 19
10 12 2 14.3050 7.78722 9
10 12 2 3.37438 7.32214 10
10 12 3 216.994 13.8024 9
10 12 3 244.462 14.5091 10
-10 -12 -3 232.545 13.9082 4
-10 -12 -3 218.479 15.1121 40
-10 -12 -3 209.220 13.9750 32
-10 -12 -3 235.620 14.4134 16
10 12 3 197.340 15.6056 14
-10 -12 -3 233.095 15.0767 24
10 12 3 209.695 14.4972 19
-10 -13 22 237.808 15.2259 22
-10 -13 22 234.115 14.8626 28
10 13 -22 194.467 12.2645 29
10 13 -22 236.827 15.4264 31
-10 -13 22 214.508 14.7674 36
10 13 -22 206.143 13.6581 38
10 13 -22 191.119 14.1005 25
10 13 -22 230.834 14.4445 5
-10 -13 21 230.072 14.8782 22
10 13 -21 205.739 13.5827 20
-10 -13 21 244.445 15.3095 28
10 13 -21 251.636 15.8616 31
-10 -13 21 222.648 15.3342 36
10 13 -21 242.300 14.9853 38
10 13 -21 240.280 15.5285 25
10 13 -21 266.167 15.1403 5
-10 -13 20 125.140 12.2112 22
10 13 -20 122.340 11.0281 20
-10 -13 20 103.476 10.9463 28
10 13 -20 124.659 11.1949 38
-10 -13 20 86.1242 11.2395 36
10 13 -20 127.747 12.4328 25
10 13 -20 117.760 11.1029 5
-10 -13 19 358.128 18.6085 22
10 13 -19 363.387 17.8607 21
10 13 -19 333.811 17.7180 20
-10 -13 19 386.442 18.6921 28
-10 -13 19 366.616 19.2318 36
10 13 -19 362.629 18.4025 38
10 13 -19 342.951 18.6659 25
10 13 -19 367.096 17.9489 5
-10 -13 18 7.21719 7.77715 22
10 13 -18 3.75131 7.51869 21
10 13 -18 5.92093 8.00813 20
-10 -13 18 0.94112 7.32544 28
-10 -13 18 1.13268 8.22137 32
10 13 -18 3.92648 7.93399 38
-10 -13 18-2.13213 8.33393 36
10 13 -18 9.86012 8.52755 25
10 13 -18-3.53746 7.09010 5
-10 -13 17 165.477 13.3288 36
10 13 -17 150.779 12.6016 38
-10 -13 17 135.039 12.1444 22
10 13 -17 155.055 12.5389 21
10 13 -17 141.366 12.5078 20
10 13 -17 146.333 11.5764 5
-10 -13 17 170.453 12.0731 28
-10 -13 17 122.924 12.7206 32
10 13 -17 155.663 12.8744 31
-10 -13 16 47.0459 9.60863 36
-10 -13 16 49.2057 8.25149 28
10 13 -16 64.7447 9.99320 31
10 13 -16 35.1513 7.98093 5
-10 -13 16 53.0175 8.98826 22
10 13 -16 59.8325 9.49921 21
10 13 -16 37.4557 8.98059 20
-10 -13 15 0.84241 6.55723 28
-10 -13 15 3.02665 7.46795 22
10 13 -15 4.15760 7.76743 21
10 13 -15 7.38587 8.38945 20
10 13 -15 1.55900 6.57403 5
10 13 -14 28.5521 8.07578 38
10 13 -14 24.5555 5.95072 14
-10 -13 14 35.1470 8.40940 16
-10 -13 14 21.7197 6.76054 28
-10 -13 14 27.1414 8.49885 22
10 13 -14 21.1702 8.29665 21
10 13 -14 20.7498 6.34742 5
10 13 -13 592.720 24.9335 21
10 13 -13 586.529 24.0516 38
-10 -13 13 544.484 23.0818 16
-10 -13 13 587.085 22.2423 28
-10 -13 13 591.954 24.2118 22
10 13 -13 601.202 21.8520 5
10 13 -12 1.93004 7.00445 38
-10 -13 12 0.90992 7.38407 16
-10 -13 12 4.36941 5.83844 28
-10 -13 12-1.97507 7.51772 22
10 13 -12-2.12257 7.62573 20
10 13 -12 9.31832 6.42743 5
10 13 -11 27.0291 8.91090 21
10 13 -11 37.9967 9.06404 20
10 13 -11 39.9504 8.46184 38
-10 -13 11 24.9677 7.98962 16
-10 -13 11 28.2552 6.58533 28
-10 -13 11 30.4565 8.44179 22
10 13 -11 33.3308 6.62717 5
10 13 -10 85.2340 10.1948 38
-10 -13 10 105.046 10.4821 16
-10 -13 10 67.0318 7.72431 28
10 13 -10 100.595 11.0378 21
10 13 -10 70.0146 10.2923 20
10 13 -10 86.7425 8.03390 5
-10 -13 9 77.7336 7.57934 28
-10 -13 9 61.9938 9.70167 32
-10 -13 9 75.0245 9.00733 16
10 13 -9 71.7283 9.72103 38
10 13 -9 67.9524 10.0615 21
10 13 -9 82.4392 10.2736 20
-10 -13 8 172.739 12.9084 32
-10 -13 8 156.250 9.60758 28
-10 -13 8 164.663 11.7846 16
10 13 -8 150.354 11.8815 38
10 13 -8 143.363 12.4608 21
10 13 -8 164.017 12.7143 20
-10 -13 7 330.841 14.0840 28
-10 -13 7 372.132 17.1311 16
-10 -13 7 353.823 17.7877 32
10 13 -7 361.311 17.2659 38
10 13 -7 366.041 17.7855 19
10 13 -7 360.056 18.4620 21
10 13 -7 316.872 17.2599 20
-10 -13 6 60.3165 9.19471 32
-10 -13 6 85.2128 9.37859 16
-10 -13 6 52.4500 9.43516 40
10 13 -6 66.2996 9.08774 38
10 13 -6 71.7997 9.56529 19
10 13 -6 72.9391 10.0233 21
10 13 -6 61.3419 9.55102 20
10 13 -5 12.3145 6.98153 38
-10 -13 5 9.13613 6.93310 16
-10 -13 5 13.1749 7.85378 32
-10 -13 5 20.0153 8.19178 22
10 13 -5 15.4444 7.80797 19
10 13 -5 9.21504 7.97632 20
-10 -13 4 221.933 13.4328 16
10 13 -4 189.462 13.8843 19
10 13 -4 248.828 14.5858 20
-10 -13 4 244.439 15.0663 22
-10 -13 4 204.388 11.4430 26
-10 -13 4 230.568 14.1053 32
10 13 -4 219.089 13.2750 38
-10 -13 3 16.9504 8.07508 32
10 13 -3 17.8742 7.04655 38
-10 -13 3 21.5991 8.56662 40
-10 -13 3 26.6738 7.71812 16
-10 -13 3 20.0253 5.87396 26
10 13 -3 24.4253 8.52550 19
10 13 -3 24.7998 7.84044 20
-10 -13 2 171.222 13.4916 40
-10 -13 2 134.148 11.3423 16
-10 -13 2 158.029 12.3255 32
10 13 -2 144.960 10.7860 38
10 13 -2 141.667 10.3676 10
10 13 -2 181.876 13.3487 19
10 13 -2 145.216 11.0501 20
-10 -13 1 267.031 16.1832 40
-10 -13 1 217.528 14.3970 32
-10 -13 1 237.699 14.1287 16
10 13 -1 241.594 13.2595 10
10 13 -1 232.022 14.9107 19
-10 -13 0 10.9090 8.45898 40
-10 -13 0 9.39066 7.62590 32
-10 -13 0 11.9358 6.70367 4
-10 -13 0 14.2426 7.42833 16
10 13 0 14.8350 9.45794 14
10 13 0 10.6758 7.91243 19
10 13 0 12.4047 7.07922 10
10 13 1 3.61379 7.84143 9
-10 -13 -1 10.2868 7.85712 32
-10 -13 -1-1.07577 8.33674 40
-10 -13 -1 1.74645 7.39127 11
-10 -13 -1-7.51870 7.64581 16
10 13 1-9.81700 9.75671 14
-10 -13 -1 1.79647 7.49032 24
10 13 1 6.68326 8.14055 19
10 13 2 91.6796 10.5350 9
-10 -13 -2 121.450 11.7944 40
-10 -13 -2 105.864 10.8991 32
-10 -13 -2 93.4918 9.91006 11
-10 -13 -2 105.977 10.2186 16
10 13 2 107.110 12.5749 14
-10 -13 -2 93.3721 10.4896 24
10 13 2 113.718 10.9231 19
-10 -14 22 0.94069 8.10746 22
-10 -14 22-0.94757 7.43929 28
10 14 -22 4.07982 8.72802 31
-10 -14 22 2.05947 8.84336 36
10 14 -22-5.28934 7.65151 38
10 14 -22 4.89108 7.93813 25
10 14 -22 8.20920 7.69226 5
-10 -14 21 228.065 14.8748 22
10 14 -21 230.214 13.9475 20
-10 -14 21 264.013 15.4424 28
-10 -14 21 253.666 16.2864 36
10 14 -21 249.678 15.0666 38
10 14 -21 218.546 15.3582 25
10 14 -21 222.629 14.1048 5
-10 -14 20 50.5522 9.74230 22
10 14 -20 52.8836 8.63003 21
10 14 -20 38.7944 8.68266 20
-10 -14 20 43.2690 8.78656 28
10 14 -20 43.3791 9.40030 38
-10 -14 20 40.0014 9.61027 36
10 14 -20 52.4131 9.97378 25
10 14 -20 44.6185 8.66380 5
10 14 -19 189.354 13.1950 21
10 14 -19 166.828 13.1423 20
-10 -14 19 182.901 13.2749 28
10 14 -19 218.559 14.8934 31
-10 -14 19 169.934 14.2180 36
10 14 -19 168.154 13.3619 38
-10 -14 19 192.510 14.0150 22
10 14 -19 185.125 14.5369 25
10 14 -19 181.299 12.7071 5
10 14 -18 407.633 19.8496 21
10 14 -18 427.593 20.6060 20
-10 -14 18 417.187 19.1659 28
10 14 -18 425.976 20.6230 31
-10 -14 18 451.061 21.7943 36
10 14 -18 410.423 20.0772 38
-10 -14 18 454.578 20.7267 22
10 14 -18 415.476 18.9638 5
10 14 -17 237.745 15.0536 21
10 14 -17 194.744 14.7443 20
-10 -14 17 223.783 13.8495 28
10 14 -17 231.780 15.2104 31
-10 -14 17 190.049 14.9539 36
10 14 -17 224.366 14.9334 38
-10 -14 17 240.801 14.8713 22
10 14 -17 247.663 14.0156 5
-10 -14 16 86.7226 9.53155 28
-10 -14 16 77.4374 10.3038 22
10 14 -16 78.9269 10.5987 21
10 14 -16 90.8674 11.3324 20
10 14 -16 95.3871 9.19555 5
10 14 -15 54.5828 9.38436 38
-10 -14 15 55.9370 9.10612 16
-10 -14 15 48.6789 8.18733 28
-10 -14 15 58.0610 9.76672 22
10 14 -15 72.3070 10.2782 21
10 14 -15 57.4970 10.3309 20
10 14 -15 59.7424 8.32434 5
10 14 -14 18.0618 8.11746 38
-10 -14 14 15.7671 8.11349 16
-10 -14 14 18.2218 6.71298 28
-10 -14 14 7.95774 7.81709 22
10 14 -14 21.9607 8.98807 21
10 14 -14 7.68431 6.46281 5
10 14 -13 451.166 21.7750 20
10 14 -13 474.713 21.0362 38
-10 -14 13 431.981 20.1243 16
-10 -14 13 472.218 18.9246 28
-10 -14 13 474.779 21.6459 32
-10 -14 13 458.149 20.9798 22
10 14 -13 488.188 18.6069 5
10 14 -12 368.583 19.0659 20
10 14 -12 327.029 17.8244 38
-10 -14 12 336.709 17.0761 16
-10 -14 12 362.726 15.8008 28
-10 -14 12 352.637 18.2628 32
-10 -14 12 402.071 19.0368 22
10 14 -12 363.177 15.3620 5
10 14 -11 117.779 11.9490 21
10 14 -11 114.419 11.8919 20
10 14 -11 133.873 11.9520 38
-10 -14 11 116.671 10.9029 16
-10 -14 11 141.909 9.66963 28
-10 -14 11 135.005 12.1224 32
-10 -14 11 126.853 11.4923 22
10 14 -11 122.214 8.87000 5
10 14 -10 83.2451 10.4357 38
-10 -14 10 123.095 10.5728 16
-10 -14 10 107.350 11.5007 32
-10 -14 10 115.348 8.74901 28
-10 -14 10 120.018 11.4659 22
10 14 -10 107.590 11.7196 21
10 14 -10 107.788 11.5619 20
10 14 -9 13.8738 7.92244 38
-10 -14 9 16.7718 7.26143 16
-10 -14 9 13.7909 5.78500 28
-10 -14 9 15.5625 8.44936 32
-10 -14 9 17.9048 8.04715 22
10 14 -9 12.1349 8.81458 21
10 14 -9 10.4935 7.99568 20
10 14 -8 172.878 12.4366 38
-10 -14 8 158.201 11.7397 16
-10 -14 8 163.667 12.6912 32
-10 -14 8 140.878 12.2796 40
10 14 -8 159.140 13.1503 21
10 14 -8 147.895 12.7651 20
-10 -14 7 9.53768 8.30909 32
-10 -14 7-1.02457 7.97684 40
10 14 -7 6.10069 7.29739 38
10 14 -7 8.76154 7.71006 19
10 14 -7 20.3894 7.90695 21
10 14 -7 5.98756 7.59881 20
-10 -14 7 6.54540 7.00368 16
-10 -14 6 279.354 14.7483 16
-10 -14 6 262.183 16.1401 40
10 14 -6 299.419 16.1023 19
10 14 -6 276.113 16.2977 21
10 14 -6 258.151 15.7984 20
-10 -14 6 272.693 15.6526 32
10 14 -6 259.982 14.6245 38
-10 -14 5 251.635 15.3123 32
10 14 -5 276.037 14.5967 38
-10 -14 5 275.782 16.3964 40
-10 -14 5 294.384 14.8997 16
-10 -14 5 267.195 13.5871 26
10 14 -5 275.671 15.6683 19
10 14 -5 250.237 15.1344 20
-10 -14 4 98.2271 9.82891 16
10 14 -4 115.710 11.3744 19
10 14 -4 106.017 10.4227 20
-10 -14 4 109.206 8.90880 26
-10 -14 4 98.1583 10.8511 32
10 14 -4 116.143 9.99934 38
-10 -14 3 2.79204 7.49162 32
10 14 -3-0.70800 6.54056 38
10 14 -3-0.97720 7.73711 19
10 14 -3 0.80856 7.09111 20
-10 -14 3-1.61030 6.71409 16
-10 -14 2 42.5415 8.34154 16
-10 -14 2 54.8975 9.87671 40
10 14 -2 32.9758 8.70905 19
-10 -14 2 38.8507 8.52595 32
-10 -14 1 2.75915 7.52294 32
-10 -14 1 1.09469 8.02458 40
-10 -14 1-4.78313 7.54428 16
-10 -14 1 8.04993 6.83890 24
10 14 -1 2.87523 7.96191 19
-10 -14 0 0.90786 7.74072 32
-10 -14 0 4.32351 8.48583 40
-10 -14 0-8.18083 7.43502 11
-10 -14 0 7.12224 7.19696 16
10 14 0-1.22280 9.39266 14
-10 -14 0-0.83551 7.04605 24
10 14 0 4.69051 7.76331 19
-10 -14 -1 94.9104 11.3687 40
-10 -14 -1 113.942 10.7317 32
-10 -14 -1 104.818 10.3360 11
-10 -14 -1 106.905 10.0843 16
10 14 1 87.4863 12.5516 14
10 14 1 98.3736 10.8073 19
10 14 1 105.655 10.9768 9
-10 -15 21-7.41389 8.79585 22
10 15 -21-0.83051 6.81986 21
10 15 -21 3.53792 7.59583 20
-10 -15 21-0.89928 7.20940 28
10 15 -21-3.78904 8.36419 38
-10 -15 21 2.16520 8.71453 36
10 15 -21 2.07573 8.32042 25
10 15 -21 5.14714 7.44571 5
-10 -15 20 4.76053 7.75707 22
10 15 -20 8.13080 7.36044 21
10 15 -20-2.84333 8.19742 20
-10 -15 20 6.20819 7.42370 28
10 15 -20-2.10177 9.34172 31
10 15 -20-5.89571 8.22504 38
-10 -15 20 5.53502 8.54112 36
10 15 -20-4.30270 9.00395 25
10 15 -20 1.68965 7.15096 5
-10 -15 19 56.5085 8.78979 28
10 15 -19 62.3586 10.3417 31
10 15 -19 58.3786 10.2543 38
-10 -15 19 61.9342 10.5118 36
-10 -15 19 49.1369 9.49333 22
10 15 -19 46.3115 9.21836 21
10 15 -19 49.9444 9.51016 20
10 15 -19 41.0753 8.18707 5
-10 -15 18 19.4408 7.49996 28
10 15 -18 15.3383 8.53694 38
-10 -15 18 18.5668 8.55056 22
10 15 -18 15.2165 8.37273 21
10 15 -18 26.0100 8.88036 20
10 15 -18 9.54220 7.40262 5
10 15 -17 173.875 13.4359 21
10 15 -17 169.107 13.6512 20
-10 -15 17 172.763 11.9296 28
-10 -15 17 142.596 13.3818 32
-10 -15 17 165.797 13.0624 22
10 15 -17 138.552 10.9541 5
10 15 -16 20.5535 8.61740 38
-10 -15 16 26.1371 8.34130 16
-10 -15 16 22.5974 7.37025 28
-10 -15 16 33.9965 9.08994 32
-10 -15 16 11.7805 8.23335 22
10 15 -16 11.9692 8.59432 21
10 15 -16 29.5225 9.06320 20
10 15 -16 16.6642 7.03472 5
10 15 -15 88.0827 10.9806 38
-10 -15 15 95.1417 10.3188 16
-10 -15 15 80.8346 8.93447 28
-10 -15 15 87.1646 11.1096 32
-10 -15 15 92.8499 10.6790 22
10 15 -15 102.237 11.3438 21
10 15 -15 102.914 8.83069 5
10 15 -14 83.2630 10.8442 38
-10 -15 14 87.8064 9.86095 16
-10 -15 14 87.5480 8.81776 28
-10 -15 14 96.9251 10.9991 32
-10 -15 14 82.9012 10.3806 22
10 15 -14 89.1167 11.3714 21
10 15 -14 91.1240 8.61101 5
10 15 -13 421.375 20.3786 38
-10 -15 13 423.257 19.4756 16
-10 -15 13 438.534 17.8447 28
-10 -15 13 475.599 21.4974 32
-10 -15 13 476.798 21.0291 22
10 15 -13 443.507 21.6084 20
10 15 -12 76.9290 10.3076 38
-10 -15 12 92.5964 10.0155 16
-10 -15 12 98.9995 8.36684 28
-10 -15 12 83.9299 10.6594 32
-10 -15 12 80.0434 10.5973 22
10 15 -12 79.6829 11.2455 21
10 15 -12 71.9563 10.9173 20
-10 -15 11 217.401 13.9984 40
10 15 -11 233.030 14.5382 38
-10 -15 11 217.508 13.5891 16
-10 -15 11 223.589 11.5736 28
-10 -15 11 235.540 14.8858 32
-10 -15 11 223.889 14.5100 22
10 15 -11 238.387 16.0686 21
10 15 -11 222.621 15.3214 20
-10 -15 10 86.8016 10.0452 40
10 15 -10 72.7993 9.72044 38
-10 -15 10 80.0093 9.50480 16
-10 -15 10 71.5068 10.0579 32
-10 -15 10 76.8740 10.5224 22
10 15 -10 81.3249 10.9488 21
10 15 -10 77.8643 10.4972 20
-10 -15 9 192.858 13.5039 40
10 15 -9 203.301 13.2233 38
-10 -15 9 222.257 13.1033 16
-10 -15 9 176.875 13.1844 32
-10 -15 9 219.927 14.3141 22
10 15 -9 197.920 14.7439 21
10 15 -9 189.889 14.1562 20
-10 -15 8 65.8155 9.91302 40
10 15 -8 75.5717 9.54974 38
-10 -15 8 85.0614 9.27266 16
-10 -15 8 79.2188 9.98645 32
-10 -15 8 94.0023 10.8807 22
10 15 -8 76.9224 10.4052 19
10 15 -8 92.4062 10.9734 21
10 15 -8 71.2846 10.6221 20
-10 -15 7 98.5794 11.1191 40
10 15 -7 102.476 10.5314 38
-10 -15 7 99.7630 9.74888 16
-10 -15 7 78.3409 10.0458 32
-10 -15 7 95.5565 10.7270 22
10 15 -7 107.320 10.9329 19
10 15 -7 114.208 11.6841 21
10 15 -7 90.8646 10.8165 20
-10 -15 6 105.953 11.5136 40
10 15 -6 122.971 10.8291 38
-10 -15 6 116.430 9.85891 16
-10 -15 6 110.358 10.9759 32
-10 -15 6 128.736 10.2249 26
10 15 -6 140.632 12.1678 19
10 15 -6 145.501 12.5194 21
10 15 -6 122.524 11.8633 20
-10 -15 5 5.38728 7.85931 40
10 15 -5-3.08113 6.75539 38
-10 -15 5 2.31191 6.91861 16
-10 -15 5 0.92394 7.49757 32
-10 -15 5 1.99337 6.17607 26
10 15 -5-4.89844 7.82175 19
10 15 -5 0.90632 7.89384 20
10 15 -4 103.169 11.0811 19
10 15 -4 72.8922 9.72572 20
-10 -15 4 88.7633 10.1869 32
10 15 -4 91.9142 9.36159 38
-10 -15 4 84.2083 9.32456 16
10 15 -3 4.80382 7.76829 19
-10 -15 3 11.7691 8.15725 32
-10 -15 3 10.6474 7.32641 16
-10 -15 2 110.867 10.5863 32
-10 -15 2 103.493 12.1086 40
10 15 -2 81.5006 10.3763 19
-10 -15 2 105.906 9.79785 16
-10 -15 1-3.52387 7.37411 32
-10 -15 1-2.81392 7.51959 11
10 15 -1-4.84509 9.50953 14
-10 -15 1 3.23038 8.19696 40
10 15 -1 12.0220 8.27521 19
-10 -16 21 76.5460 10.1238 22
10 16 -21 94.7705 10.4219 21
10 16 -21 79.3263 10.1536 20
-10 -16 21 96.0499 10.0429 28
-10 -16 21 79.7664 11.5392 32
10 16 -21 92.4640 11.2490 31
10 16 -21 85.2444 10.7183 38
-10 -16 21 71.3010 11.0791 36
10 16 -21 80.8784 11.2998 25
10 16 -21 85.4874 9.44914 5
-10 -16 20 72.2871 9.70554 22
10 16 -20 87.7114 10.5900 21
10 16 -20 70.3796 10.1893 20
-10 -16 20 90.0191 9.48866 28
-10 -16 20 57.4946 10.6870 32
10 16 -20 93.7198 10.7428 31
10 16 -20 74.3788 10.8364 38
-10 -16 20 68.7167 11.3338 36
10 16 -20 63.5347 10.7915 25
10 16 -20 80.1089 9.35963 5
10 16 -19 44.6790 9.81049 38
-10 -16 19 24.9539 7.52507 28
-10 -16 19 26.5084 9.51945 32
-10 -16 19 31.5146 8.60034 22
10 16 -19 31.7494 8.76796 21
10 16 -19 41.6852 9.31050 20
10 16 -19 35.0456 7.88071 5
10 16 -18 339.379 19.0246 21
10 16 -18 396.439 20.0625 20
-10 -16 18 362.259 18.3143 16
-10 -16 18 349.377 16.9047 28
-10 -16 18 364.997 19.5202 32
-10 -16 18 426.171 19.2656 22
10 16 -18 367.586 16.9800 5
10 16 -17 470.995 22.0697 38
-10 -16 17 484.783 21.2290 16
-10 -16 17 512.665 20.0817 28
-10 -16 17 469.257 22.2377 32
-10 -16 17 461.221 21.2506 22
10 16 -17 535.900 23.4141 21
10 16 -17 508.467 23.2054 20
-10 -16 16 43.4547 7.72040 28
-10 -16 16 35.4734 9.50123 32
-10 -16 16 29.3382 8.58231 16
-10 -16 16 28.9145 6.82943 40
10 16 -16 41.3422 9.53046 38
-10 -16 16 52.7749 9.25591 22
10 16 -16 33.3719 9.52623 21
10 16 -16 32.1972 9.60990 20
-10 -16 15 192.217 12.0555 40
10 16 -15 200.463 14.0229 38
-10 -16 15 221.401 14.0344 16
-10 -16 15 209.912 11.8601 28
-10 -16 15 191.874 14.2761 32
-10 -16 15 190.952 13.6647 22
10 16 -15 206.490 15.3059 21
-10 -16 14 32.1316 7.52917 40
10 16 -14 19.3308 8.67793 38
-10 -16 14 30.7121 8.22776 16
-10 -16 14 35.2364 6.74108 28
-10 -16 14 35.1254 8.96879 32
-10 -16 14 25.3051 8.99676 22
10 16 -14 45.0083 9.59040 20
-10 -16 13 99.8980 9.89401 40
10 16 -13 109.239 11.5611 38
-10 -16 13 100.937 10.3241 16
-10 -16 13 105.318 11.6533 32
-10 -16 13 108.536 11.2257 22
10 16 -13 88.9460 11.3291 20
-10 -16 12 775.601 27.5057 40
10 16 -12 728.420 27.9772 38
-10 -16 12 754.070 26.7476 16
-10 -16 12 740.781 28.2249 32
-10 -16 12 723.848 27.8716 22
10 16 -12 713.667 29.2129 21
10 16 -12 697.716 28.8823 20
-10 -16 11 58.1603 8.86671 40
10 16 -11 48.0727 9.48612 38
-10 -16 11 61.2492 8.63187 16
-10 -16 11 64.5637 9.82953 32
-10 -16 11 72.1377 10.1834 22
10 16 -11 39.0287 9.66816 21
10 16 -11 47.5806 10.0266 20
-10 -16 10 109.151 10.8169 40
10 16 -10 106.590 11.1731 38
-10 -16 10 108.458 10.0435 16
-10 -16 10 120.380 11.1200 32
-10 -16 10 121.348 11.5301 22
10 16 -10 129.829 12.8986 21
10 16 -10 118.437 12.3604 20
-10 -16 9 18.7771 8.15042 40
10 16 -9 8.13017 7.47954 38
-10 -16 9 12.9963 7.08820 16
-10 -16 9 5.68836 7.78878 32
-10 -16 9 7.00256 7.85736 22
10 16 -9 6.73482 8.23155 21
10 16 -9 9.54916 8.36883 20
-10 -16 8 8.12835 7.59351 40
10 16 -8 6.93098 8.00450 38
-10 -16 8 4.50937 7.05032 16
-10 -16 8-0.93463 7.43206 32
-10 -16 8 13.0987 8.11162 22
10 16 -8 10.8923 7.97172 19
10 16 -8-4.39039 8.65464 21
10 16 -8 1.02867 8.41483 20
-10 -16 7 455.367 21.1609 40
10 16 -7 445.927 19.6931 38
-10 -16 7 476.057 20.7438 32
-10 -16 7 442.495 18.6105 16
-10 -16 7 418.371 20.5506 22
-10 -16 7 438.166 18.8646 26
10 16 -7 465.419 21.0126 19
10 16 -7 464.458 21.4986 21
10 16 -7 434.381 21.1000 20
-10 -16 6 3.17660 7.91279 40
10 16 -6 5.43688 7.04130 38
-10 -16 6-2.18881 6.92507 16
-10 -16 6 8.18946 8.40629 32
-10 -16 6 2.83539 6.54865 26
10 16 -6 0.97777 7.77436 19
10 16 -6 0.93847 8.00191 20
-10 -16 5 143.859 12.8289 40
-10 -16 5 119.644 10.2787 16
-10 -16 5 132.383 11.4861 32
-10 -16 5 146.814 10.0626 26
10 16 -5 156.593 12.3781 19
10 16 -5 123.101 11.6796 20
-10 -16 4 20.2554 8.28635 32
-10 -16 4 25.9347 9.06904 40
10 16 -4 29.4578 8.74881 19
10 16 -4 25.1241 8.19841 20
-10 -16 4 32.7429 7.29929 16
-10 -16 3 196.524 13.8044 11
10 16 -3 221.155 14.5105 19
-10 -16 3 206.054 13.3505 32
-10 -16 2 46.8460 8.93441 11
10 16 -2 58.6570 9.65389 19
-10 -16 2 61.7452 9.16411 32
-10 -17 20 108.133 9.73369 28
-10 -17 20 97.1284 11.9357 32
10 17 -20 103.057 11.6391 38
-10 -17 20 85.5412 9.96484 22
10 17 -20 98.0397 10.7648 21
10 17 -20 93.4269 11.3739 20
-10 -17 19 20.7211 7.76373 16
-10 -17 19 27.3614 8.55828 22
10 17 -19 23.2281 8.98830 21
10 17 -19 10.2464 8.68412 20
-10 -17 19 16.7672 7.09289 28
-10 -17 19 9.59916 9.17022 32
-10 -17 18 4.27997 7.45564 16
-10 -17 18 5.62449 6.51511 28
-10 -17 18 1.06915 9.27976 32
-10 -17 18 7.20228 7.70405 22
10 17 -18 3.18136 8.36110 21
10 17 -18-12.7808 9.24431 20
10 17 -17-7.21073 8.39318 38
-10 -17 17-6.75185 8.15046 16
-10 -17 17 8.45614 8.50931 32
-10 -17 17-6.39985 7.71091 22
10 17 -17-1.09798 8.91055 21
10 17 -17-9.86524 8.96649 20
10 17 -16 135.789 12.5585 38
-10 -17 16 152.511 11.8286 16
-10 -17 16 130.064 12.2827 32
-10 -17 16 133.030 11.8288 22
10 17 -16 107.067 12.3766 21
10 17 -16 118.441 12.6209 20
-10 -17 15 4.44794 6.56830 40
10 17 -15 8.17298 8.77393 38
-10 -17 15 9.79524 7.37643 16
-10 -17 15-2.04264 8.51706 32
-10 -17 15 5.63864 7.62646 22
10 17 -15-8.03292 9.04805 21
-10 -17 14 68.8676 8.77318 40
10 17 -14 90.8194 10.8300 38
-10 -17 14 72.9833 8.88521 16
-10 -17 14 73.1828 10.4616 32
-10 -17 14 64.4947 10.2196 22
10 17 -14 59.9713 11.1249 20
-10 -17 13 42.4554 7.40894 43
-10 -17 13 46.8916 8.30750 40
10 17 -13 34.6751 9.18141 38
-10 -17 13 42.6432 8.40953 16
-10 -17 13 56.0803 10.1508 32
-10 -17 13 38.4006 8.87315 22
10 17 -13 39.4617 9.84136 21
10 17 -13 37.2499 9.71344 20
-10 -17 12 81.7707 9.71484 40
10 17 -12 55.1773 9.63890 38
-10 -17 12 78.9327 9.11390 16
-10 -17 12 70.1718 10.3023 32
-10 -17 12 90.0053 10.7271 22
10 17 -12 85.8537 11.4849 21
10 17 -12 88.4739 11.5352 20
-10 -17 11 438.306 19.3936 40
10 17 -11 410.797 19.7654 38
-10 -17 11 440.734 18.6574 16
-10 -17 11 450.500 20.2466 32
-10 -17 11 411.653 19.9135 22
10 17 -11 437.831 21.5979 21
10 17 -11 382.003 20.5136 20
-10 -17 10 62.8032 9.46949 40
10 17 -10 71.0271 9.70115 38
-10 -17 10 61.5766 8.30708 16
-10 -17 10 63.4818 9.63464 32
-10 -17 10 75.6640 10.4256 22
10 17 -10 52.1751 10.1667 21
10 17 -10 58.2875 10.1810 20
-10 -17 9 48.1063 8.95386 40
10 17 -9 61.9074 9.55463 38
-10 -17 9 62.4277 8.06687 16
-10 -17 9 45.8777 9.14242 32
-10 -17 9 62.2748 9.20794 26
-10 -17 9 52.4667 9.68863 22
10 17 -9 58.3328 10.0166 19
10 17 -9 65.4823 10.6883 21
10 17 -9 67.1000 10.6376 20
-10 -17 8 19.1459 8.07745 40
10 17 -8 38.0727 8.39819 38
-10 -17 8 28.4369 7.36511 16
-10 -17 8 27.9660 8.49219 32
-10 -17 8 26.9218 8.77425 22
-10 -17 8 34.5266 8.49608 26
10 17 -8 30.3471 8.64474 19
10 17 -8 26.9999 8.93222 21
10 17 -8 36.3482 9.23969 20
-10 -17 7 257.435 15.8604 40
-10 -17 7 233.891 13.6550 26
10 17 -7 287.446 16.2604 19
10 17 -7 237.353 15.6122 21
10 17 -7 246.999 15.6423 20
-10 -17 7 233.923 14.6495 32
10 17 -7 241.461 13.8758 38
-10 -17 6 48.0473 9.47944 40
-10 -17 6 63.4675 10.1914 32
-10 -17 6 59.7625 8.14310 26
10 17 -6 53.3479 9.50636 19
10 17 -6 60.5570 9.47193 20
-10 -17 5-10.1973 8.13678 32
-10 -17 5 2.10564 8.19550 40
10 17 -5-1.86708 7.84443 19
10 17 -5-5.85285 8.45355 20
-10 -17 5-6.20438 8.59113 11
-10 -17 4 171.961 12.2635 32
-10 -17 4 163.549 12.8003 11
-10 -17 4 154.628 13.0069 40
10 17 -4 164.304 12.7346 19
10 18 -18 84.8034 11.0602 38
-10 -18 18 69.9233 9.08140 16
-10 -18 18 86.7912 11.0098 32
-10 -18 18 61.5729 9.14609 22
10 18 -18 73.5029 11.2107 21
10 18 -18 67.0154 10.8435 20
10 18 -17-1.01372 8.38983 38
-10 -18 17-7.74376 6.97582 16
-10 -18 17-6.05529 8.32040 32
-10 -18 17-1.74772 7.66464 22
10 18 -17-1.10185 8.42648 21
10 18 -17-10.9345 9.04961 20
10 18 -16-5.05798 8.53097 38
-10 -18 16-4.55908 7.52154 16
-10 -18 16 0.99411 8.06707 32
-10 -18 16 0.88956 7.30478 22
10 18 -16 6.77356 8.86305 21
-10 -18 15 584.408 22.8533 43
10 18 -15 600.579 25.4537 38
-10 -18 15 641.710 23.4944 16
-10 -18 15 649.867 25.6768 32
-10 -18 15 643.726 24.9207 22
10 18 -15 658.286 26.9331 20
-10 -18 14 154.213 11.0858 40
10 18 -14 137.111 12.5344 38
-10 -18 14 150.397 11.1724 16
-10 -18 14 146.884 12.5421 32
-10 -18 14 164.579 12.5649 22
10 18 -14 157.415 14.1447 20
10 18 -13 11.5873 8.32578 38
-10 -18 13 9.82133 7.05810 40
-10 -18 13 12.2739 8.31215 32
-10 -18 13 8.37326 7.40130 22
10 18 -13 23.1124 9.82056 21
10 18 -13-1.11981 9.37660 20
10 18 -12 71.4467 10.1553 38
-10 -18 12 62.9052 9.51748 40
-10 -18 12 56.5263 9.26296 32
-10 -18 12 66.0222 10.0255 22
10 18 -12 74.5684 11.3162 21
10 18 -12 68.6306 11.3900 20
10 18 -11 0.90864 7.85891 38
-10 -18 11-2.69927 7.47462 40
-10 -18 11-2.72368 7.96233 32
-10 -18 11 0.91520 7.80339 26
-10 -18 11-0.95059 7.98679 22
10 18 -11-4.53541 8.78691 21
10 18 -11-3.25603 8.91249 20
10 18 -10 6.08456 7.27850 38
-10 -18 10 8.40440 7.33398 40
-10 -18 10 4.45074 7.88889 32
-10 -18 10 13.4238 8.29547 22
-10 -18 10 9.62185 7.56803 26
10 18 -10 10.7695 8.16661 19
10 18 -10 20.0498 9.46492 21
10 18 -10-4.22730 8.94752 20
-10 -18 9 187.463 12.8489 32
10 18 -9 164.368 12.1482 38
-10 -18 9 174.278 13.2363 40
-10 -18 9 172.761 12.4489 26
-10 -18 9 170.035 13.4235 22
10 18 -9 206.966 14.1854 19
10 18 -9 175.438 13.9640 21
10 18 -9 187.747 14.1777 20
10 18 -8 18.5772 7.46786 38
-10 -18 8 12.8236 8.20782 40
-10 -18 8 20.4907 8.25751 32
-10 -18 8 16.9612 7.68667 26
10 18 -8 32.3742 9.02297 19
10 18 -8 16.7201 9.20786 21
10 18 -8 18.4883 8.63364 20
-10 -18 7 138.426 11.7715 32
-10 -18 7 148.437 12.6374 40
-10 -18 7 140.621 10.6997 26
10 18 -7 149.545 12.4547 19
10 18 -7 168.011 12.9913 20
10 19 -16 10.7913 8.75200 38
-10 -19 16 7.88284 7.34007 43
-10 -19 16 10.2917 8.48399 32
-10 -19 16 6.75938 7.41266 22
10 19 -16 5.58610 9.28320 21
-10 -19 15 38.6882 9.08613 32
10 19 -15 35.2341 9.95549 20
-10 -19 15 35.3466 8.66888 22
10 19 -15 33.8908 8.98752 38
-10 -19 14 544.453 22.7312 32
10 19 -14 545.598 24.5458 21
10 19 -14 513.701 24.4177 20
-10 -19 14 553.001 22.8710 22
10 19 -14 586.139 23.8734 38
10 19 -13 61.1273 9.67422 38
-10 -19 13 63.1930 9.14452 40
-10 -19 13 81.8204 10.1987 32
-10 -19 13 58.0003 9.09799 26
-10 -19 13 65.0601 9.71592 22
10 19 -13 73.4579 11.0080 21
10 19 -13 85.3855 11.4692 20
10 19 -12 64.4758 9.57744 38
-10 -19 12 50.8019 8.37089 40
-10 -19 12 57.4666 9.20962 32
-10 -19 12 42.3573 8.96433 26
-10 -19 12 58.7086 9.41044 22
10 19 -12 60.4964 10.8070 21
10 19 -12 48.4729 10.9136 20
10 19 -11 170.872 12.5655 38
-10 -19 11 182.208 12.9079 32
-10 -19 11 160.172 12.4984 40
-10 -19 11 150.632 12.3320 22
-10 -19 11 171.299 12.5928 26
10 19 -11 188.343 14.3908 21
10 19 -11 182.953 14.4131 20
10 19 -10 13.8332 7.67912 38
-10 -19 10 12.6354 7.83469 40
-10 -19 10 2.49542 7.54193 32
-10 -19 10-0.83554 7.50260 26
10 19 -10 8.50491 8.11668 19
10 19 -10 18.2395 9.53846 21
10 19 -10-11.1896 9.31090 20
-11 18 0 174.057 13.6489 7
-11 18 0 214.554 13.5933 21
-11 18 0 207.736 13.5721 37
11 -18 1 3.33480 9.37570 43
-11 18 -1 3.77193 7.59239 21
-11 18 -1 12.8123 8.32444 37
11 -18 2 4.38808 9.14901 43
-11 18 -2 8.53958 8.12058 37
11 -18 2-0.87662 8.17408 8
-11 18 -2 6.94024 8.30015 21
-11 18 -2 9.07289 7.39315 18
11 -18 3 151.386 13.8258 43
11 -18 3 156.118 12.8397 30
-11 18 -3 194.104 13.7656 37
11 -18 3 175.832 13.1233 8
-11 18 -3 180.746 13.8466 21
-11 18 -3 193.247 13.4910 18
11 -18 4 348.755 19.5383 43
11 -18 4 412.079 19.8324 30
-11 18 -4 416.297 19.6941 37
11 -18 4 356.129 18.0141 8
-11 18 -4 382.475 19.6465 21
-11 18 -4 410.544 19.4379 18
11 -18 5 104.120 11.7562 43
11 -18 5 98.8275 11.5068 30
-11 18 -5 77.5231 10.3804 37
11 -18 5 84.8999 10.2389 8
-11 18 -5 91.5334 11.5840 21
-11 18 -5 83.6261 10.9203 18
11 -18 6 110.003 11.8460 43
-11 18 -6 92.3360 11.4023 37
11 -18 6 113.881 11.8325 30
11 -18 6 116.341 10.7298 8
-11 18 -6 128.173 12.7237 21
-11 18 -6 119.575 11.8181 18
11 -18 7 28.8283 9.50959 43
11 -18 7 18.1455 8.61526 42
-11 18 -7 15.7576 8.57201 37
11 -18 7 25.6670 9.55480 14
11 -18 7 13.0383 8.75921 30
11 -18 7 10.5056 7.59488 8
-11 18 -7 20.0161 8.89102 21
-11 18 -7 32.2915 9.25622 18
-11 18 -8 22.1910 8.85749 37
11 -18 8 23.3675 8.54300 42
11 -18 8 25.2594 8.92420 30
-11 18 -8 17.7656 9.61477 21
-11 18 -8 3.25616 8.49754 18
11 -18 8 26.1118 8.09473 8
-11 17 3 110.852 10.5505 7
-11 17 3 86.2080 9.78895 37
-11 17 2 49.0791 9.45836 7
-11 17 2 40.5467 8.28207 37
-11 17 1 66.7491 9.67114 37
-11 17 1 78.2269 9.95027 21
11 -17 0 19.1075 9.70388 27
-11 17 0 23.3513 8.12264 37
-11 17 0 14.9038 8.07213 21
-11 17 0 24.4982 7.65007 18
-11 17 -1 12.5109 7.92233 37
11 -17 1 23.4155 9.38488 43
-11 17 -1 40.6375 8.83578 18
-11 17 -1 18.6854 8.09491 21
11 -17 2 342.772 19.2527 43
11 -17 2 329.873 17.5627 30
-11 17 -2 362.276 18.7155 37
11 -17 2 340.717 17.0553 8
-11 17 -2 363.745 19.0642 21
-11 17 -2 375.989 18.2910 18
11 -17 3 10.6567 8.71876 43
11 -17 3 2.27968 8.75753 42
11 -17 3 16.9129 8.51549 30
-11 17 -3 5.05837 7.94482 37
11 -17 3 5.97584 7.17517 8
-11 17 -3 8.51010 7.87615 21
-11 17 -3 7.98127 7.59698 18
11 -17 4-3.09169 8.72331 43
11 -17 4 5.53722 8.54472 42
-11 17 -4-2.06736 8.11553 37
11 -17 4 4.10535 8.62341 30
11 -17 4 6.71735 7.82870 8
-11 17 -4 5.17023 8.04873 18
11 -17 5 4.97707 8.87968 43
11 -17 5 10.7030 8.65214 42
-11 17 -5-1.05320 8.01917 37
11 -17 5 12.7138 8.22125 14
11 -17 5 14.7806 8.36086 30
11 -17 5 1.65153 7.21916 8
-11 17 -5 8.50851 7.87421 18
11 -17 6 10.5022 8.20023 43
11 -17 6 12.3346 8.98449 42
-11 17 -6-2.13260 8.26425 37
11 -17 6 3.52344 8.65230 14
11 -17 6 6.49973 8.01929 30
11 -17 6 3.24045 7.13005 8
-11 17 -6 3.25667 8.37649 18
11 -17 7 11.8264 8.48827 43
11 -17 7 9.79862 8.30076 42
-11 17 -7 8.62150 8.43130 37
11 -17 7 21.3698 8.96132 14
11 -17 7 14.3758 8.90796 30
11 -17 7 15.9192 7.06002 8
-11 17 -7 15.4087 8.23151 18
11 -17 8 73.1628 9.49895 43
11 -17 8 74.9991 9.77267 42
-11 17 -8 61.8134 10.1628 37
11 -17 8 63.0107 10.2126 30
11 -17 8 73.0720 9.10074 8
-11 17 -8 74.2209 10.4684 18
11 -17 9 315.297 16.1947 2
11 -17 9 299.017 18.4051 14
11 -17 9 332.433 16.8689 42
11 -17 9 314.573 18.3760 30
-11 17 -9 333.684 18.4594 18
11 -17 9 305.132 15.5119 8
11 -17 10 103.368 12.2432 14
11 -17 10 106.639 10.6524 2
11 -17 10 102.972 12.2533 30
-11 17 -10 113.085 12.3338 18
-11 16 5 54.9521 8.19674 15
-11 16 5 36.7368 8.70117 13
-11 16 4 91.9688 9.90989 37
-11 16 4 83.9366 9.50022 7
-11 16 4 74.2885 9.26934 15
-11 16 3 25.5804 7.81488 37
-11 16 3 36.5686 8.60535 7
-11 16 3 17.9086 8.14281 17
-11 16 2 5.15005 7.80632 17
-11 16 2 0.91550 7.36967 37
-11 16 2 1.69456 7.17189 21
-11 16 1 605.000 24.0419 17
-11 16 1 637.605 24.8992 37
11 -16 -1 591.676 26.4216 27
-11 16 1 625.411 24.6153 21
-11 16 1 576.550 23.2738 18
11 -16 0 37.0790 10.7464 43
-11 16 0 68.9708 10.1082 37
-11 16 0 50.7482 9.27050 17
11 -16 0 60.1397 11.0532 27
-11 16 0 55.1122 9.12921 18
11 -16 1 567.714 25.0237 43
11 -16 1 576.420 25.5961 42
-11 16 -1 524.589 23.2612 37
-11 16 -1 517.796 22.4282 17
11 -16 1 555.697 25.3655 27
11 -16 1 606.681 23.4643 30
-11 16 -1 575.788 23.4296 18
11 -16 1 549.837 22.5877 8
11 -16 2 51.4598 8.55235 8
11 -16 2 34.3717 10.0115 43
11 -16 2 52.8484 10.1072 42
-11 16 -2 33.5073 8.87845 37
-11 16 -2 38.6789 8.99699 17
11 -16 2 53.9212 9.14893 30
11 -16 2 46.8799 10.8102 27
-11 16 -2 43.3434 8.76456 18
11 -16 3-3.31565 7.24527 8
11 -16 3-11.4818 9.18596 43
11 -16 3-10.3281 8.69642 42
-11 16 -3-8.28626 8.13233 37
11 -16 3-6.65674 8.52256 14
-11 16 -3 1.71971 7.66958 17
11 -16 3-4.00212 7.47725 30
11 -16 3 2.39865 9.45633 27
-11 16 -3 7.16300 8.13655 18
11 -16 4 88.8088 9.55060 8
11 -16 4 89.4801 11.0763 43
11 -16 4 102.815 11.6819 42
-11 16 -4 105.150 11.1515 37
11 -16 4 78.6854 10.9518 14
-11 16 -4 106.226 10.4905 17
11 -16 4 107.578 11.1819 30
11 -16 4 103.029 12.6999 27
-11 16 -4 93.9112 11.0305 18
11 -16 5 9.59693 7.18154 8
11 -16 5 6.76974 8.21736 43
11 -16 5 6.49124 8.04771 42
-11 16 -5 1.06843 7.94774 37
11 -16 5-1.16732 8.84689 14
11 -16 5 15.9793 8.88465 30
11 -16 5 7.18174 9.19540 27
-11 16 -5 5.40091 8.14908 18
11 -16 6 73.2151 9.41616 2
11 -16 6 80.4226 10.5315 43
11 -16 6 78.1438 10.6304 42
-11 16 -6 96.3417 11.3344 37
11 -16 6 89.0123 11.5919 14
11 -16 6 81.3992 11.5263 27
11 -16 6 76.3363 11.2501 30
11 -16 6 69.2632 9.32706 8
-11 16 -6 83.5804 10.4964 18
11 -16 7 42.9060 8.38049 2
-11 16 -7 30.6023 9.20357 37
11 -16 7 42.9712 9.10228 43
11 -16 7 33.9255 8.98531 42
11 -16 7 58.6154 10.8562 27
11 -16 7 35.7483 9.61234 30
11 -16 7 48.5833 8.19240 8
-11 16 -7 40.0376 9.87160 18
11 -16 8 149.396 11.7446 2
11 -16 8 149.011 11.8909 43
11 -16 8 153.465 12.5741 42
-11 16 -8 131.688 12.8852 37
11 -16 8 149.434 13.8722 27
11 -16 8 139.082 13.0634 30
11 -16 8 145.940 10.8455 8
-11 16 -8 143.347 13.0792 18
11 -16 9 90.4575 10.1085 2
-11 16 -9 94.7070 9.82847 1
11 -16 9 76.5331 10.0391 42
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16 5 -8 216.064 14.9969 20
0 0 0 0.00 0.00 0
TITL elg_42n in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 8.269679 12.500956 12.767434 116.9553 104.8418 91.0281
ZERR 2.00 0.000046 0.000069 0.000081 0.0006 0.0005 0.0005
LATT 1
SFAC C H N O S
UNIT 46.00 54.00 6.00 14.00 2.00
REM CrysAlisPro recorded range (K): Min=99.9; max=100.2; aver:100.1
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 35270
_shelx_res_file
;
TITL elg_nb14 in P-1
shelx.res
created by SHELXL-2019/3 at 14:31:42 on 03-Oct-2023
CELL 0.71073 8.269679 12.500956 12.767434 116.9553 104.8418 91.0281
ZERR 2.00 0.00010 0.00014 0.00016 0.0012 0.0010 0.0010
LATT 1
SFAC C H N O S
UNIT 46.00 54.00 6.00 14.00 2.00
L.S. 8
FMAP 2
PLAN 10
TEMP -173
SIZE 0.2 0.2 0.15
ACTA 88
BOND $H
CONF
SADI N3 H031 N3 H032
REM Instructions for potential hydrogen bonds
EQIV $3 -x+1, -y+1, -z
HTAB C4 O1_$3
HTAB C4 O2_$3
HTAB N3 O4
HTAB N3 O81
HTAB N3 O1_$3
EQIV $4 -x, -y+2, -z+1
HTAB C17 O91_$4
EQIV $5 x, 1+y, z
HTAB C12 O4_$5
EQIV $6 1+x, y, z
HTAB C25 O5_$6
EQIV $7 1+x, -1+y, z
HTAB C27 O3_$7
OMIT 1 -7 1
OMIT 1 -6 2
OMIT -1 7 2
OMIT -2 -1 6
OMIT -4 1 3
OMIT -4 -5 12
WGHT 0.051700 0.097600
FVAR 2.05831 0.93136
C1 1 0.383992 0.778862 0.265175 11.00000 0.01442 0.01135 =
0.01179 0.00610 0.00588 0.00285
C2 1 0.408336 0.664556 0.277495 11.00000 0.01679 0.01137 =
0.01192 0.00592 0.00707 0.00442
AFIX 23
H2A 2 0.494861 0.684712 0.356158 11.00000 -1.20000
H2B 2 0.300694 0.628434 0.277334 11.00000 -1.20000
AFIX 0
O1 4 0.417136 0.790157 0.182362 11.00000 0.02551 0.01563 =
0.01559 0.00921 0.01201 0.00521
O2 4 0.461340 0.580061 0.176970 11.00000 0.02105 0.01078 =
0.01466 0.00670 0.01076 0.00525
N1 3 0.403426 0.306379 0.176610 11.00000 0.01493 0.01194 =
0.01105 0.00690 0.00563 0.00369
N2 3 0.405771 0.433341 0.234873 11.00000 0.01435 0.01179 =
0.01129 0.00643 0.00585 0.00381
C3 1 0.453014 0.465816 0.160976 11.00000 0.01304 0.01109 =
0.01116 0.00594 0.00541 0.00323
C4 1 0.488066 0.369668 0.058880 11.00000 0.01717 0.01201 =
0.01200 0.00628 0.00776 0.00383
AFIX 43
H4 2 0.523520 0.374279 -0.004293 11.00000 -1.20000
AFIX 0
C5 1 0.459188 0.268331 0.071928 11.00000 0.01295 0.01167 =
0.01045 0.00569 0.00444 0.00282
N3 3 0.476703 0.150659 0.002739 11.00000 0.02191 0.01141 =
0.01416 0.00526 0.00808 0.00400
H031 2 0.413391 0.095286 0.004803 11.00000 0.02865
H032 2 0.499510 0.137526 -0.064926 11.00000 0.02445
C11 1 0.323163 0.876079 0.359627 11.00000 0.01324 0.01081 =
0.01189 0.00641 0.00540 0.00300
C12 1 0.321813 0.989632 0.362606 11.00000 0.01438 0.01145 =
0.01278 0.00725 0.00468 0.00217
AFIX 43
H12 2 0.355545 1.001617 0.302459 11.00000 -1.20000
AFIX 0
C13 1 0.271825 1.084349 0.452304 11.00000 0.01621 0.01050 =
0.01455 0.00700 0.00521 0.00268
AFIX 43
H13 2 0.269231 1.160437 0.452620 11.00000 -1.20000
AFIX 0
C14 1 0.224949 1.067875 0.542839 11.00000 0.01351 0.01032 =
0.01294 0.00532 0.00475 0.00290
C15 1 0.222152 0.954789 0.539542 11.00000 0.01852 0.01216 =
0.01507 0.00776 0.00930 0.00501
AFIX 43
H15 2 0.187272 0.942595 0.599186 11.00000 -1.20000
AFIX 0
C16 1 0.270954 0.860035 0.448033 11.00000 0.01935 0.01153 =
0.01547 0.00828 0.00982 0.00551
AFIX 43
H16 2 0.268743 0.782921 0.445597 11.00000 -1.20000
AFIX 0
O3 4 0.186335 1.167196 0.630731 11.00000 0.02369 0.01157 =
0.01659 0.00497 0.00988 0.00557
C17 1 0.146689 1.154678 0.727736 11.00000 0.02350 0.01854 =
0.01523 0.00517 0.00945 0.00552
AFIX 137
H17A 2 0.047427 1.091958 0.692996 11.00000 -1.50000
H17B 2 0.122138 1.232228 0.785483 11.00000 -1.50000
H17C 2 0.243352 1.131273 0.771163 11.00000 -1.50000
AFIX 0
S1 5 0.432459 0.244766 0.270951 11.00000 0.01077 0.01276 =
0.01195 0.00779 0.00380 0.00076
O4 4 0.416887 0.116761 0.192747 11.00000 0.01896 0.01203 =
0.01620 0.00760 0.00272 -0.00143
O5 4 0.319591 0.291462 0.343740 11.00000 0.01293 0.02379 =
0.01726 0.01279 0.00781 0.00318
C21 1 0.641318 0.299675 0.366656 11.00000 0.01101 0.01183 =
0.01159 0.00666 0.00432 0.00221
C22 1 0.674309 0.394255 0.486341 11.00000 0.01253 0.01267 =
0.01202 0.00677 0.00491 0.00323
AFIX 43
H22 2 0.584626 0.431238 0.515766 11.00000 -1.20000
AFIX 0
C23 1 0.841056 0.433514 0.561942 11.00000 0.01372 0.01260 =
0.01227 0.00652 0.00366 0.00202
AFIX 43
H23 2 0.864873 0.498109 0.643528 11.00000 -1.20000
AFIX 0
C24 1 0.974277 0.379421 0.519789 11.00000 0.01179 0.01305 =
0.01505 0.00888 0.00357 0.00145
C25 1 0.937330 0.285920 0.398206 11.00000 0.01213 0.01514 =
0.01644 0.00792 0.00603 0.00372
AFIX 43
H25 2 1.027019 0.249828 0.368074 11.00000 -1.20000
AFIX 0
C26 1 0.771778 0.245134 0.321018 11.00000 0.01300 0.01351 =
0.01350 0.00597 0.00568 0.00308
AFIX 43
H26 2 0.747761 0.181499 0.238932 11.00000 -1.20000
AFIX 0
C27 1 1.153494 0.419353 0.603180 11.00000 0.01265 0.01752 =
0.01942 0.01186 0.00188 0.00062
AFIX 137
H27A 2 1.177536 0.369938 0.645265 11.00000 -1.50000
H27B 2 1.168027 0.505056 0.664270 11.00000 -1.50000
H27C 2 1.231683 0.409081 0.554338 11.00000 -1.50000
AFIX 0
O81 4 0.127712 -0.009657 -0.059084 11.00000 0.01741 0.03412 =
0.02501 0.01670 0.00789 -0.00010
C81 1 0.075173 -0.104316 -0.036464 11.00000 0.02577 0.03363 =
0.04311 0.02319 0.01752 0.00625
AFIX 23
H81A 2 0.171885 -0.146721 -0.022534 11.00000 -1.20000
H81B 2 -0.015447 -0.164162 -0.109485 11.00000 -1.20000
AFIX 0
C82 1 -0.010343 0.054107 -0.074741 11.00000 0.02010 0.04709 =
0.03099 0.02926 0.00602 0.00227
AFIX 23
H82A 2 -0.103225 -0.001640 -0.148717 11.00000 -1.20000
H82B 2 0.027099 0.121680 -0.087683 11.00000 -1.20000
AFIX 0
PART 1 21
SAME O91' C91' C92'
SIMU O91 > C92' 0.02 0.04 0.9
O91 4 0.045836 0.618488 0.101070 21.00000 0.02279 0.01833 =
0.01779 0.00195 0.00519 0.00159
C91 1 -0.074602 0.529714 0.093404 21.00000 0.02285 0.02777 =
0.01701 0.00778 0.00868 0.00463
AFIX 23
H91A 2 -0.190244 0.538072 0.054417 21.00000 -1.20000
H91B 2 -0.068248 0.543917 0.177303 21.00000 -1.20000
AFIX 0
C92 1 0.041013 0.597146 -0.019282 21.00000 0.02260 0.02226 =
0.02414 0.01313 0.00477 0.00333
AFIX 23
H92A 2 0.127446 0.657086 -0.013383 21.00000 -1.20000
H92B 2 -0.071504 0.607473 -0.061132 21.00000 -1.20000
AFIX 0
PART 2 -21
O91' 4 0.027626 0.593881 0.119416 -21.00000 0.02650
C91' 1 -0.067794 0.476105 0.073957 -21.00000 0.02970
AFIX 23
H91C 2 -0.050956 0.455740 0.142058 -21.00000 -1.20000
H91D 2 -0.189840 0.478789 0.044301 -21.00000 -1.20000
AFIX 0
C92' 1 0.018708 0.614764 0.022238 -21.00000 0.03116
AFIX 23
H92C 2 0.091514 0.692745 0.052555 -21.00000 -1.20000
H92D 2 -0.099241 0.623833 -0.011040 -21.00000 -1.20000
AFIX 0
HKLF 4
REM elg_nb14 in P-1
REM wR2 = 0.0865, GooF = S = 1.044, Restrained GooF = 1.043 for all data
REM R1 = 0.0266 for 16161 Fo > 4sig(Fo) and 0.0314 for all 18415 data
REM 330 parameters refined using 22 restraints
END
WGHT 0.0517 0.0979
REM Highest difference peak 0.672, deepest hole -0.378, 1-sigma level 0.058
Q1 1 0.9618 0.3303 0.4573 11.00000 0.05 0.67
Q2 1 0.4720 0.3132 0.0642 11.00000 0.05 0.64
Q3 1 0.7011 0.2739 0.3417 11.00000 0.05 0.63
Q4 1 0.6582 0.3446 0.4237 11.00000 0.05 0.63
Q5 1 0.2443 1.0777 0.4989 11.00000 0.05 0.61
Q6 1 0.3247 0.9323 0.3569 11.00000 0.05 0.61
Q7 1 0.9078 0.4036 0.5378 11.00000 0.05 0.61
Q8 1 0.8536 0.2667 0.3598 11.00000 0.05 0.60
Q9 1 0.4366 0.4531 0.2000 11.00000 0.05 0.59
Q10 1 0.2972 0.8650 0.4043 11.00000 0.05 0.58
;
_shelx_res_checksum 49975
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
C C1 0.38399(4) 0.77886(3) 0.26518(3) 0.01184(4) Uani d 1 . .
C C2 0.40834(5) 0.66456(3) 0.27750(3) 0.01258(5) Uani d 1 . .
H H2A 0.494861 0.684712 0.356158 0.015 Uiso calc 1 . .
H H2B 0.300694 0.628434 0.277334 0.015 Uiso calc 1 . .
O O1 0.41714(4) 0.79016(3) 0.18236(3) 0.01691(5) Uani d 1 . .
O O2 0.46134(4) 0.58006(3) 0.17697(3) 0.01403(4) Uani d 1 . .
N N1 0.40343(4) 0.30638(3) 0.17661(3) 0.01166(4) Uani d 1 . .
N N2 0.40577(4) 0.43334(3) 0.23487(3) 0.01164(4) Uani d 1 . .
C C3 0.45301(4) 0.46582(3) 0.16098(3) 0.01109(4) Uani d 1 . .
C C4 0.48807(5) 0.36967(3) 0.05888(3) 0.01274(5) Uani d 1 . .
H H4 0.523520 0.374279 -0.004293 0.015 Uiso calc 1 . .
C C5 0.45919(4) 0.26833(3) 0.07193(3) 0.01129(4) Uani d 1 . .
N N3 0.47670(5) 0.15066(3) 0.00274(3) 0.01555(5) Uani d 1 . .
H H031 0.4134(12) 0.0953(9) 0.0048(9) 0.029(2) Uiso d 1 . .
H H032 0.4995(12) 0.1375(9) -0.0649(8) 0.024(2) Uiso d 1 . .
C C11 0.32316(4) 0.87608(3) 0.35963(3) 0.01120(4) Uani d 1 . .
C C12 0.32181(4) 0.98963(3) 0.36261(3) 0.01213(5) Uani d 1 . .
H H12 0.355545 1.001617 0.302459 0.015 Uiso calc 1 . .
C C13 0.27183(5) 1.08435(3) 0.45230(3) 0.01318(5) Uani d 1 . .
H H13 0.269231 1.160437 0.452620 0.016 Uiso calc 1 . .
C C14 0.22495(4) 1.06787(3) 0.54284(3) 0.01214(5) Uani d 1 . .
C C15 0.22215(5) 0.95479(3) 0.53954(3) 0.01378(5) Uani d 1 . .
H H15 0.187272 0.942595 0.599186 0.017 Uiso calc 1 . .
C C16 0.27095(5) 0.86004(3) 0.44803(3) 0.01366(5) Uani d 1 . .
H H16 0.268743 0.782921 0.445597 0.016 Uiso calc 1 . .
O O3 0.18634(4) 1.16720(3) 0.63073(3) 0.01711(5) Uani d 1 . .
C C17 0.14669(6) 1.15468(4) 0.72774(4) 0.01942(6) Uani d 1 . .
H H17A 0.047427 1.091958 0.692996 0.029 Uiso calc 1 . .
H H17B 0.122138 1.232228 0.785483 0.029 Uiso calc 1 . .
H H17C 0.243352 1.131273 0.771163 0.029 Uiso calc 1 . .
S S1 0.43246(2) 0.24477(2) 0.27095(2) 0.01097(2) Uani d 1 . .
O O4 0.41689(4) 0.11676(3) 0.19275(3) 0.01594(5) Uani d 1 . .
O O5 0.31959(4) 0.29146(3) 0.34374(3) 0.01605(5) Uani d 1 . .
C C21 0.64132(4) 0.29968(3) 0.36666(3) 0.01082(4) Uani d 1 . .
C C22 0.67431(4) 0.39426(3) 0.48634(3) 0.01175(4) Uani d 1 . .
H H22 0.584626 0.431238 0.515766 0.014 Uiso calc 1 . .
C C23 0.84106(4) 0.43351(3) 0.56194(3) 0.01265(5) Uani d 1 . .
H H23 0.864873 0.498109 0.643528 0.015 Uiso calc 1 . .
C C24 0.97428(4) 0.37942(3) 0.51979(3) 0.01249(5) Uani d 1 . .
C C25 0.93733(5) 0.28592(3) 0.39821(4) 0.01400(5) Uani d 1 . .
H H25 1.027019 0.249828 0.368074 0.017 Uiso calc 1 . .
C C26 0.77178(4) 0.24513(3) 0.32102(3) 0.01313(5) Uani d 1 . .
H H26 0.747761 0.181499 0.238932 0.016 Uiso calc 1 . .
C C27 1.15349(5) 0.41935(4) 0.60318(4) 0.01590(5) Uani d 1 . .
H H27A 1.177536 0.369938 0.645265 0.024 Uiso calc 1 . .
H H27B 1.168027 0.505056 0.664270 0.024 Uiso calc 1 . .
H H27C 1.231683 0.409081 0.554338 0.024 Uiso calc 1 . .
O O81 0.12771(5) -0.00966(4) -0.05908(4) 0.02415(7) Uani d 1 . .
C C81 0.07517(8) -0.10432(6) -0.03646(7) 0.03059(11) Uani d 1 . .
H H81A 0.171885 -0.146721 -0.022534 0.037 Uiso calc 1 . .
H H81B -0.015447 -0.164162 -0.109485 0.037 Uiso calc 1 . .
C C82 -0.01034(7) 0.05411(7) -0.07474(6) 0.02876(10) Uani d 1 . .
H H82A -0.103225 -0.001640 -0.148717 0.035 Uiso calc 1 . .
H H82B 0.027099 0.121680 -0.087683 0.035 Uiso calc 1 . .
O O91 0.04584(6) 0.61849(4) 0.10107(4) 0.02249(9) Uani d 0.931(2) A 1
C C91 -0.07460(7) 0.52971(6) 0.09340(5) 0.02309(11) Uani d 0.931(2) A 1
H H91A -0.190244 0.538072 0.054417 0.028 Uiso calc 0.931(2) A 1
H H91B -0.068248 0.543917 0.177303 0.028 Uiso calc 0.931(2) A 1
C C92 0.04101(7) 0.59715(5) -0.01928(6) 0.02259(10) Uani d 0.931(2) A 1
H H92A 0.127446 0.657086 -0.013383 0.027 Uiso calc 0.931(2) A 1
H H92B -0.071504 0.607473 -0.061132 0.027 Uiso calc 0.931(2) A 1
O O91' 0.0276(9) 0.5939(7) 0.1194(7) 0.0265(13) Uiso d 0.069(2) A 2
C C91' -0.0678(12) 0.4761(10) 0.0740(9) 0.0297(17) Uiso d 0.069(2) A 2
H H91C -0.050956 0.455740 0.142058 0.036 Uiso calc 0.069(2) A 2
H H91D -0.189840 0.478789 0.044301 0.036 Uiso calc 0.069(2) A 2
C C92' 0.0187(13) 0.6148(10) 0.0222(10) 0.0312(18) Uiso d 0.069(2) A 2
H H92C 0.091514 0.692745 0.052555 0.037 Uiso calc 0.069(2) A 2
H H92D -0.099241 0.623833 -0.011040 0.037 Uiso calc 0.069(2) A 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
C1 0.01442(11) 0.01135(10) 0.01179(10) 0.00285(9) 0.00588(9) 0.00610(9)
C2 0.01679(12) 0.01137(11) 0.01192(10) 0.00442(9) 0.00707(9) 0.00592(9)
O1 0.02551(13) 0.01563(11) 0.01559(10) 0.00521(9) 0.01201(10) 0.00921(9)
O2 0.02105(11) 0.01078(9) 0.01466(9) 0.00525(8) 0.01076(9) 0.00670(8)
N1 0.01493(10) 0.01194(10) 0.01105(9) 0.00369(8) 0.00563(8) 0.00690(8)
N2 0.01435(10) 0.01179(10) 0.01129(9) 0.00381(8) 0.00585(8) 0.00643(8)
C3 0.01304(10) 0.01109(10) 0.01116(10) 0.00323(8) 0.00541(8) 0.00594(8)
C4 0.01717(12) 0.01201(11) 0.01200(11) 0.00383(9) 0.00776(9) 0.00628(9)
C5 0.01295(11) 0.01167(10) 0.01045(10) 0.00282(8) 0.00444(8) 0.00569(8)
N3 0.02191(13) 0.01141(10) 0.01416(11) 0.00400(9) 0.00808(10) 0.00526(9)
C11 0.01324(11) 0.01081(10) 0.01189(10) 0.00300(8) 0.00540(9) 0.00641(9)
C12 0.01438(11) 0.01145(11) 0.01278(11) 0.00217(9) 0.00468(9) 0.00725(9)
C13 0.01621(12) 0.01050(10) 0.01455(11) 0.00268(9) 0.00521(10) 0.00700(9)
C14 0.01351(11) 0.01032(10) 0.01294(11) 0.00290(8) 0.00475(9) 0.00532(9)
C15 0.01852(13) 0.01216(11) 0.01507(12) 0.00501(10) 0.00930(10) 0.00776(10)
C16 0.01935(13) 0.01153(11) 0.01547(12) 0.00551(10) 0.00982(10) 0.00828(10)
O3 0.02369(13) 0.01157(9) 0.01659(11) 0.00557(9) 0.00988(10) 0.00497(8)
C17 0.02350(16) 0.01854(15) 0.01523(13) 0.00552(13) 0.00945(12) 0.00517(12)
S1 0.01077(3) 0.01276(3) 0.01195(3) 0.00076(2) 0.00380(2) 0.00779(3)
O4 0.01896(11) 0.01203(9) 0.01620(10) -0.00143(8) 0.00272(9) 0.00760(8)
O5 0.01293(9) 0.02379(13) 0.01726(11) 0.00318(9) 0.00781(8) 0.01279(10)
C21 0.01101(10) 0.01183(10) 0.01159(10) 0.00221(8) 0.00432(8) 0.00666(9)
C22 0.01253(10) 0.01267(11) 0.01202(10) 0.00323(8) 0.00491(8) 0.00677(9)
C23 0.01372(11) 0.01260(11) 0.01227(11) 0.00202(9) 0.00366(9) 0.00652(9)
C24 0.01179(10) 0.01305(11) 0.01505(11) 0.00145(9) 0.00357(9) 0.00888(10)
C25 0.01213(11) 0.01514(12) 0.01644(12) 0.00372(9) 0.00603(9) 0.00792(10)
C26 0.01300(11) 0.01351(11) 0.01350(11) 0.00308(9) 0.00568(9) 0.00597(9)
C27 0.01265(11) 0.01752(13) 0.01942(14) 0.00062(10) 0.00188(10) 0.01186(12)
O81 0.01741(12) 0.03412(18) 0.02501(15) -0.00010(12) 0.00789(11) 0.01670(14)
C81 0.0258(2) 0.0336(3) 0.0431(3) 0.00625(19) 0.0175(2) 0.0232(2)
C82 0.02010(17) 0.0471(3) 0.0310(2) 0.00227(18) 0.00602(16) 0.0293(2)
O91 0.02279(16) 0.01833(15) 0.01779(15) 0.00159(12) 0.00519(12) 0.00195(12)
C91 0.02285(19) 0.0278(3) 0.01701(17) 0.00463(16) 0.00868(14) 0.00778(16)
C92 0.02260(19) 0.0223(2) 0.0241(2) 0.00333(15) 0.00477(16) 0.01313(17)
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'
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
O1 C1 C11 . . 122.11(3) ?
O1 C1 C2 . . 121.06(3) ?
C11 C1 C2 . . 116.81(3) ?
O2 C2 C1 . . 108.97(3) ?
O2 C2 H2A . . 109.9 ?
C1 C2 H2A . . 109.9 ?
O2 C2 H2B . . 109.9 ?
C1 C2 H2B . . 109.9 ?
H2A C2 H2B . . 108.3 ?
C3 O2 C2 . . 115.38(3) ?
C5 N1 N2 . . 111.05(3) y
C5 N1 S1 . . 126.29(2) y
N2 N1 S1 . . 114.68(2) ?
C3 N2 N1 . . 102.75(3) y
N2 C3 O2 . . 123.26(3) ?
N2 C3 C4 . . 114.91(3) y
O2 C3 C4 . . 121.78(3) ?
C5 C4 C3 . . 104.48(3) y
C5 C4 H4 . . 127.8 ?
C3 C4 H4 . . 127.8 ?
N3 C5 C4 . . 130.68(3) ?
N3 C5 N1 . . 122.63(3) ?
C4 C5 N1 . . 106.70(3) y
C5 N3 H031 . . 116.3(6) ?
C5 N3 H032 . . 113.2(6) ?
H031 N3 H032 . . 121.0(9) ?
C16 C11 C12 . . 118.70(3) ?
C16 C11 C1 . . 122.44(3) ?
C12 C11 C1 . . 118.84(3) ?
C13 C12 C11 . . 120.65(3) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 119.93(3) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
O3 C14 C15 . . 123.98(3) ?
O3 C14 C13 . . 115.95(3) ?
C15 C14 C13 . . 120.06(3) ?
C16 C15 C14 . . 119.33(3) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
C15 C16 C11 . . 121.28(3) ?
C15 C16 H16 . . 119.4 ?
C11 C16 H16 . . 119.4 ?
C14 O3 C17 . . 117.13(3) ?
O3 C17 H17A . . 109.5 ?
O3 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O3 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O5 S1 O4 . . 120.39(2) ?
O5 S1 N1 . . 106.165(17) ?
O4 S1 N1 . . 105.240(17) ?
O5 S1 C21 . . 108.966(18) ?
O4 S1 C21 . . 108.862(18) ?
N1 S1 C21 . . 106.306(16) ?
C22 C21 C26 . . 121.49(3) ?
C22 C21 S1 . . 119.94(3) ?
C26 C21 S1 . . 118.56(3) ?
C23 C22 C21 . . 118.80(3) ?
C23 C22 H22 . . 120.6 ?
C21 C22 H22 . . 120.6 ?
C22 C23 C24 . . 121.14(3) ?
C22 C23 H23 . . 119.4 ?
C24 C23 H23 . . 119.4 ?
C23 C24 C25 . . 118.70(3) ?
C23 C24 C27 . . 120.92(3) ?
C25 C24 C27 . . 120.38(3) ?
C26 C25 C24 . . 121.18(3) ?
C26 C25 H25 . . 119.4 ?
C24 C25 H25 . . 119.4 ?
C25 C26 C21 . . 118.67(3) ?
C25 C26 H26 . . 120.7 ?
C21 C26 H26 . . 120.7 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C81 O81 C82 . . 109.31(4) ?
O81 C81 C82 . 2 110.95(5) ?
O81 C81 H81A . . 109.4 ?
C82 C81 H81A 2 . 109.4 ?
O81 C81 H81B . . 109.4 ?
C82 C81 H81B 2 . 109.4 ?
H81A C81 H81B . . 108.0 ?
O81 C82 C81 . 2 111.17(4) ?
O81 C82 H82A . . 109.4 ?
C81 C82 H82A 2 . 109.4 ?
O81 C82 H82B . . 109.4 ?
C81 C82 H82B 2 . 109.4 ?
H82A C82 H82B . . 108.0 ?
C92 O91 C91 . . 110.01(4) ?
O91 C91 C92 . 2_565 110.96(4) ?
O91 C91 H91A . . 109.4 ?
C92 C91 H91A 2_565 . 109.4 ?
O91 C91 H91B . . 109.4 ?
C92 C91 H91B 2_565 . 109.4 ?
H91A C91 H91B . . 108.0 ?
O91 C92 C91 . 2_565 110.33(4) ?
O91 C92 H92A . . 109.6 ?
C91 C92 H92A 2_565 . 109.6 ?
O91 C92 H92B . . 109.6 ?
C91 C92 H92B 2_565 . 109.6 ?
H92A C92 H92B . . 108.1 ?
C92' O91' C91' . . 108.6(7) ?
C92' C91' O91' 2_565 . 111.9(8) ?
C92' C91' H91C 2_565 . 109.2 ?
O91' C91' H91C . . 109.2 ?
C92' C91' H91D 2_565 . 109.2 ?
O91' C91' H91D . . 109.2 ?
H91C C91' H91D . . 107.9 ?
O91' C92' H92C . . 108.5 ?
C91' C92' H92C 2_565 . 108.5 ?
O91' C92' H92D . . 108.5 ?
C91' C92' H92D 2_565 . 108.5 ?
H92C C92' H92D . . 107.5 ?
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
C1 O1 . 1.2229(4) ?
C1 C11 . 1.4793(5) ?
C1 C2 . 1.5182(5) ?
C2 O2 . 1.4251(4) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
O2 C3 . 1.3457(4) ?
N1 C5 . 1.4044(4) y
N1 N2 . 1.4121(4) y
N1 S1 . 1.6737(3) y
N2 C3 . 1.3183(4) y
C3 C4 . 1.4190(5) y
C4 C5 . 1.3749(5) y
C4 H4 . 0.9500 ?
C5 N3 . 1.3639(5) ?
N3 H031 . 0.874(9) ?
N3 H032 . 0.875(9) ?
C11 C16 . 1.3973(5) ?
C11 C12 . 1.4030(5) ?
C12 C13 . 1.3839(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.4040(5) ?
C13 H13 . 0.9500 ?
C14 O3 . 1.3555(4) ?
C14 C15 . 1.3947(5) ?
C15 C16 . 1.3911(5) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
O3 C17 . 1.4310(5) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
S1 O5 . 1.4310(3) ?
S1 O4 . 1.4326(3) ?
S1 C21 . 1.7502(3) ?
C21 C22 . 1.3944(5) ?
C21 C26 . 1.3988(5) ?
C22 C23 . 1.3923(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.4004(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.4030(5) ?
C24 C27 . 1.5042(5) ?
C25 C26 . 1.3906(5) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
O81 C81 . 1.4241(7) ?
O81 C82 . 1.4279(7) ?
C81 C82 2 1.5137(9) ?
C81 H81A . 0.9900 ?
C81 H81B . 0.9900 ?
C82 H82A . 0.9900 ?
C82 H82B . 0.9900 ?
O91 C92 . 1.4249(8) ?
O91 C91 . 1.4301(8) ?
C91 C92 2_565 1.5091(8) ?
C91 H91A . 0.9900 ?
C91 H91B . 0.9900 ?
C92 H92A . 0.9900 ?
C92 H92B . 0.9900 ?
O91' C92' . 1.364(11) ?
O91' C91' . 1.441(11) ?
C91' C92' 2_565 1.404(15) ?
C91' H91C . 0.9900 ?
C91' H91D . 0.9900 ?
C92' H92C . 0.9900 ?
C92' H92D . 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
C4 H4 O1 2_665 0.95 2.45 3.1317(4) 128.5 yes
C4 H4 O2 2_665 0.95 2.55 3.4625(4) 162.2 yes
N3 H031 O4 . 0.874(9) 2.283(10) 2.8015(5) 118.0(8) yes
N3 H031 O81 . 0.874(9) 2.429(9) 3.1875(5) 145.4(9) yes
N3 H032 O1 2_665 0.875(9) 2.297(9) 3.0867(4) 150.2(8) yes
C17 H17B O91 2_576 0.98 2.49 3.4174(6) 158.5 yes
C12 H12 O4 1_565 0.95 2.54 3.4351(4) 156.9 yes
C25 H25 O5 1_655 0.95 2.59 3.4122(4) 145.0 yes
C27 H27A O3 1_645 0.98 2.46 3.3348(5) 148.5 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
O1 C1 C2 O2 . . . . -3.58(5) ?
C11 C1 C2 O2 . . . . 178.02(3) y
C1 C2 O2 C3 . . . . -166.35(3) y
C5 N1 N2 C3 . . . . 3.25(4) ?
S1 N1 N2 C3 . . . . 154.29(2) ?
N1 N2 C3 O2 . . . . 175.41(3) ?
N1 N2 C3 C4 . . . . -1.98(4) ?
C2 O2 C3 N2 . . . . -2.54(5) ?
C2 O2 C3 C4 . . . . 174.67(3) y
N2 C3 C4 C5 . . . . 0.01(4) ?
O2 C3 C4 C5 . . . . -177.41(3) y
C3 C4 C5 N3 . . . . -178.08(4) ?
C3 C4 C5 N1 . . . . 2.01(4) ?
N2 N1 C5 N3 . . . . 176.69(3) ?
S1 N1 C5 N3 . . . . 29.78(5) ?
N2 N1 C5 C4 . . . . -3.38(4) ?
S1 N1 C5 C4 . . . . -150.30(3) ?
O1 C1 C11 C16 . . . . 174.25(4) ?
C2 C1 C11 C16 . . . . -7.36(5) ?
O1 C1 C11 C12 . . . . -7.40(6) ?
C2 C1 C11 C12 . . . . 170.98(3) y
C16 C11 C12 C13 . . . . 0.82(5) ?
C1 C11 C12 C13 . . . . -177.59(3) y
C11 C12 C13 C14 . . . . 1.22(5) ?
C12 C13 C14 O3 . . . . 176.66(3) ?
C12 C13 C14 C15 . . . . -2.59(6) ?
O3 C14 C15 C16 . . . . -177.31(4) ?
C13 C14 C15 C16 . . . . 1.88(6) ?
C14 C15 C16 C11 . . . . 0.19(6) ?
C12 C11 C16 C15 . . . . -1.54(6) ?
C1 C11 C16 C15 . . . . 176.81(4) ?
C15 C14 O3 C17 . . . . 2.39(6) ?
C13 C14 O3 C17 . . . . -176.83(4) ?
C5 N1 S1 O5 . . . . -165.61(3) ?
N2 N1 S1 O5 . . . . 48.49(3) ?
C5 N1 S1 O4 . . . . -36.94(4) ?
N2 N1 S1 O4 . . . . 177.16(3) ?
C5 N1 S1 C21 . . . . 78.45(3) ?
N2 N1 S1 C21 . . . . -67.45(3) ?
O5 S1 C21 C22 . . . . -12.84(3) ?
O4 S1 C21 C22 . . . . -145.89(3) ?
N1 S1 C21 C22 . . . . 101.19(3) y
O5 S1 C21 C26 . . . . 165.95(3) ?
O4 S1 C21 C26 . . . . 32.90(3) ?
N1 S1 C21 C26 . . . . -80.02(3) ?
C26 C21 C22 C23 . . . . -0.89(5) ?
S1 C21 C22 C23 . . . . 177.87(3) ?
C21 C22 C23 C24 . . . . -0.25(5) ?
C22 C23 C24 C25 . . . . 1.37(5) ?
C22 C23 C24 C27 . . . . -177.93(3) ?
C23 C24 C25 C26 . . . . -1.40(5) ?
C27 C24 C25 C26 . . . . 177.90(3) ?
C24 C25 C26 C21 . . . . 0.32(5) ?
C22 C21 C26 C25 . . . . 0.85(5) ?
S1 C21 C26 C25 . . . . -177.92(3) ?
C82 O81 C81 C82 . . . 2 -57.05(7) ?
C81 O81 C82 C81 . . . 2 57.18(7) ?
C92 O91 C91 C92 . . . 2_565 57.63(6) ?
C91 O91 C92 C91 . . . 2_565 -57.25(6) ?
C92' O91' C91' C92' . . . 2_565 52.2(12) ?
C91' O91' C92' C91' . . . 2_565 -53.9(12) ?
_cod_database_fobs_code 2022963