#------------------------------------------------------------------------------
#$Date: 2023-08-24 03:45:48 +0200 (Thu, 24 Aug 2023) $
#$Revision: 285858 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022846.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_2022846
loop_
_publ_author_name
'Azzam, Rasha A.'
'Elgemeie, Galal H.'
'Elboshi, Heba A.'
'Jones, Peter G.'
_publ_section_title
;
Crystal structure of
2-{[5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzo[d]thiazole
;
_journal_coeditor_code YZ2038
_journal_issue 9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989023007041
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C17 H14 N4 S2'
_chemical_formula_moiety 'C17 H14 N4 S2'
_chemical_formula_sum 'C17 H14 N4 S2'
_chemical_formula_weight 338.44
_chemical_name_systematic
2-{[5-(Methylsulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzo[d]thiazole
_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 geom
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 94.088(2)
_cell_angle_beta 105.954(2)
_cell_angle_gamma 107.393(2)
_cell_formula_units_Z 2
_cell_length_a 8.9714(2)
_cell_length_b 9.3564(3)
_cell_length_c 10.4969(2)
_cell_measurement_reflns_used 69237
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 41.4020
_cell_measurement_theta_min 2.3000
_cell_volume 797.05(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0325
_diffrn_reflns_av_unetI/netI 0.0144
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 102462
_diffrn_reflns_theta_full 40.000
_diffrn_reflns_theta_max 41.217
_diffrn_reflns_theta_min 2.047
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.338
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.85854
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.410
_exptl_crystal_description tablet
_exptl_crystal_F_000 352
_exptl_crystal_size_max 0.17
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.10
_refine_diff_density_max 0.656
_refine_diff_density_min -0.254
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 209
_refine_ls_number_reflns 10466
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.044
_refine_ls_R_factor_all 0.0322
_refine_ls_R_factor_gt 0.0280
_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^)+(0.0528P)^2^+0.0903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0835
_refine_ls_wR_factor_ref 0.0862
_reflns_number_gt 9289
_reflns_number_total 10466
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yz2038sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 797.05(3)
_cod_database_code 2022846
_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 0.945
_shelx_estimated_absorpt_t_max 0.967
_shelx_hkl_file
;
0 0 -1 1966.93 59.4396 16
0 0 -1 1915.24 59.4790 24
0 0 2 6022.13 223.400 7
0 0 2 6970.15 223.532 6
0 0 2 6573.29 223.617 30
0 0 -2 6504.39 223.670 30
0 0 2 8718.79 223.507 23
0 0 -2 8703.44 223.836 25
0 0 2 7416.29 223.827 24
0 0 -2 7499.28 223.906 24
0 0 -2 7350.78 223.773 11
0 0 2 6901.36 223.674 11
0 0 2 7248.40 223.372 21
0 0 2 7336.91 223.378 22
0 0 -2 7601.57 223.888 17
0 0 2 7496.64 223.908 18
0 0 2 7461.75 223.756 16
0 0 2 7525.95 223.443 19
0 0 2 6822.07 223.729 17
0 0 2 7376.83 223.594 13
0 0 3 15564.1 462.392 7
0 0 3 14759.5 462.436 6
0 0 3 16009.0 462.408 8
0 0 -3 13245.4 462.661 30
0 0 3 13542.1 462.537 30
0 0 -3 15160.9 463.010 24
0 0 -3 18105.5 462.467 23
0 0 3 13797.2 462.211 23
0 0 -3 17571.7 462.883 25
0 0 3 15087.5 462.888 24
0 0 3 15753.0 462.859 10
0 0 3 14296.4 462.629 11
0 0 -3 14966.5 462.801 11
0 0 3 15301.7 462.210 22
0 0 3 15085.9 462.006 20
0 0 -3 15723.6 462.201 22
0 0 -3 14938.1 462.009 20
0 0 -3 15192.6 462.177 21
0 0 3 15390.6 462.219 21
0 0 3 14678.3 462.757 17
0 0 3 15533.6 462.769 16
0 0 3 15783.5 463.033 18
0 0 3 15775.6 462.302 19
0 0 -3 15826.7 463.034 17
0 0 3 15093.1 462.532 13
0 0 -3 14995.1 462.465 13
0 0 3 13889.8 462.553 14
0 0 4 1196.32 38.0876 13
0 0 4 1356.18 38.3817 14
0 0 4 1207.67 38.5153 24
0 0 4 1186.66 37.7200 23
0 0 -4 985.944 37.6740 23
0 0 -4 1214.39 38.4875 11
0 0 4 1252.93 38.4760 10
0 0 -4 1200.86 37.6046 21
0 0 4 1251.86 37.6868 22
0 0 -4 1187.49 37.3714 20
0 0 4 1201.31 37.6643 21
0 0 4 1181.47 37.3681 20
0 0 -4 1203.67 37.6153 22
0 0 4 1251.15 38.4889 17
0 0 4 1224.91 38.3425 16
0 0 -4 1365.01 38.8927 17
0 0 4 1213.87 37.7356 19
0 0 4 1202.72 38.7189 18
0 0 -4 1076.41 37.9433 6
0 0 4 1203.96 37.8680 8
0 0 4 1189.55 37.9801 6
0 0 4 1407.15 38.0059 7
0 0 5 2203.02 65.4067 14
0 0 5 2055.95 65.2487 13
0 0 -5 2004.77 64.8636 23
0 0 5 2300.08 64.8244 23
0 0 -5 2320.24 65.8068 25
0 0 -5 2135.49 65.8098 11
0 0 5 2102.21 65.1834 9
0 0 5 2042.53 64.6502 21
0 0 5 2146.90 64.6935 22
0 0 -5 2059.31 64.2601 20
0 0 5 2099.89 64.2687 20
0 0 -5 2004.58 64.5586 22
0 0 -5 2085.65 65.7780 16
0 0 5 2095.58 64.7183 19
0 0 -5 2347.46 66.2764 17
0 0 5 2140.14 66.1637 18
0 0 5 2108.21 65.4935 16
0 0 5 1735.03 64.6798 7
0 0 -5 2163.50 65.2434 6
0 0 5 2118.12 64.9252 8
0 0 5 2108.34 65.0924 6
0 0 -6 6431.09 186.350 6
0 0 6 7006.05 186.030 7
0 0 6 5837.48 185.813 8
0 0 6 5987.66 185.535 27
0 0 -6 6622.84 186.006 23
0 0 -6 6485.74 186.919 25
0 0 6 6339.30 185.672 23
0 0 -6 5619.14 186.805 11
0 0 -6 5702.35 184.992 20
0 0 6 5597.77 185.519 21
0 0 6 5839.65 185.557 22
0 0 -6 6091.20 187.032 16
0 0 6 5921.08 185.561 19
0 0 6 6017.31 187.306 18
0 0 -6 6504.05 187.489 17
0 0 6 6137.46 186.305 13
0 0 7 2539.87 81.1853 8
0 0 -7 2879.83 81.8885 6
0 0 7 2542.35 80.7781 27
0 0 7 2588.24 80.4688 29
0 0 -7 2743.95 82.5238 25
0 0 -7 2930.35 81.4455 23
0 0 -7 2295.29 82.2225 11
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0 0 7 2437.68 80.8374 21
0 0 -7 2574.96 82.6222 16
0 0 7 2655.18 80.8676 19
0 0 7 2562.77 82.8966 18
0 0 -7 3011.48 83.4745 17
0 0 7 2612.89 81.7251 13
0 0 -8 2.19289 1.95307 6
0 0 8 1.69783 1.66728 8
0 0 8-0.29419 1.50871 27
0 0 8-0.43922 1.24174 29
0 0 -8-1.17559 1.76622 23
0 0 -8 0.97141 2.31292 25
0 0 -8 1.05565 2.31986 11
0 0 8 1.77968 1.53557 21
0 0 8 0.65232 1.45291 22
0 0 -8-0.39444 2.52390 17
0 0 -8 2.45632 2.47536 16
0 0 8 0.38572 2.57948 18
0 0 8 0.99932 2.04145 13
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0 0 -9 1005.96 35.2499 6
0 0 9 1072.71 33.6985 29
0 0 -9 877.130 35.7907 25
0 0 9 1099.30 34.4885 22
0 0 9 1079.89 34.4064 21
0 0 9 1123.26 35.6154 13
0 0 -9 1089.87 36.8100 16
0 0 9 1079.87 37.1951 18
0 0 -9 1222.75 37.8921 17
0 0 -9 1033.03 36.6106 11
0 0 10 729.013 24.1746 8
0 0 -10 747.510 25.2116 6
0 0 10 724.077 23.0874 29
0 0 -10 714.374 26.5671 11
0 0 10 689.539 23.9394 22
0 0 10 717.964 23.9531 21
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0 0 11 994.304 33.9315 22
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0 0 -16 314.676 16.0080 16
0 0 16 306.357 16.4236 18
0 0 -16 284.260 17.0786 17
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0 0 -17 179.729 13.2044 17
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0 1 -15 358.841 18.1539 24
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0 -1 6 3478.84 110.175 13
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0 -1 5 70.4119 3.12558 6
0 -1 5 49.9958 3.20896 7
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0 -1 5 63.1494 3.10293 9
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0 -1 5 67.9408 3.37487 19
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0 1 -4 1850.20 63.2235 11
0 -1 4 2056.01 62.6225 9
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0 -1 4 2043.91 62.9070 16
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0 -1 4 2055.62 63.8463 18
0 1 -4 2041.83 63.0503 16
0 -1 4 2014.55 63.2796 13
0 -1 4 2244.46 63.7549 12
0 1 -3 8.95942 0.89564 6
0 -1 3 7.68614 1.19733 8
0 -1 3 9.49769 0.92398 6
0 1 -3 10.6514 1.33973 8
0 -1 3 9.34465 0.81073 2
0 -1 3 8.74309 0.77127 4
0 1 -3 9.63368 0.84167 3
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0 1 -3 6.25106 1.16878 30
0 -1 3 10.1988 1.40808 24
0 -1 3 7.18830 0.94823 23
0 -1 3 6.91138 1.36253 26
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0 1 -3 11.7911 1.58233 11
0 -1 3 9.52023 0.98513 9
0 -1 3 9.52268 1.80073 12
0 -1 3 13.7796 1.63343 11
0 1 -3 7.94906 1.14765 21
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-10 -2 8 46.5383 3.55327 30
-10 -2 8 49.9663 7.18526 28
10 2 -8 45.6534 7.00371 26
10 2 -8 41.7019 6.58524 12
10 2 -8 57.0851 7.35286 9
-10 -2 8 53.1781 6.55704 10
-10 -2 8 50.8274 6.48868 21
-10 -2 8 51.8920 6.57968 22
10 2 -8 42.8516 5.69116 17
10 2 -8 44.4560 6.39363 19
-10 -2 8 44.0824 6.43019 13
-10 -2 8 40.8744 5.93957 14
-10 -2 7 1397.07 47.2193 7
-10 -2 7 1362.18 51.3236 28
-10 -2 7 1418.45 45.3936 30
10 2 -7 1459.79 49.5282 27
-10 -2 7 1376.87 49.9319 29
10 2 -7 1371.38 51.5963 26
10 2 -7 1485.08 51.5700 9
-10 -2 7 1419.42 50.2285 10
-10 -2 7 1487.49 50.3284 21
-10 -2 7 1459.10 50.3368 22
10 2 -7 1407.07 49.8527 19
10 2 -7 1531.51 50.3798 12
-10 -2 7 1451.58 50.0399 14
-10 -2 6 841.786 30.7558 7
-10 -2 6 869.477 28.5520 30
10 2 -6 943.165 33.0414 27
-10 -2 6 852.685 32.7064 29
10 2 -6 835.970 34.3732 26
-10 -2 6 917.063 33.3082 10
-10 -2 6 876.892 32.7643 21
-10 -2 6 875.173 32.8033 22
10 2 -6 862.889 32.5951 19
-10 -2 6 895.246 33.1865 14
10 2 -6 896.235 32.8722 12
-10 -2 5 1401.91 47.7124 7
-10 -2 5 1423.65 45.1836 30
10 2 -5 1421.63 49.6190 27
-10 -2 5 1418.71 49.2359 29
10 2 -5 1375.81 51.1807 26
-10 -2 5 1486.66 49.8741 10
-10 -2 5 1395.74 48.9280 21
-10 -2 5 1401.27 48.9939 22
10 2 -5 1422.16 49.0700 19
-10 -2 5 1418.69 49.8485 14
10 2 -5 1449.54 49.3660 12
-10 -2 4 152.977 8.91752 7
-10 -2 4 154.530 6.79446 30
10 2 -4 152.143 10.1097 27
-10 -2 4 162.473 9.80297 29
10 2 -4 158.357 11.3119 26
-10 -2 4 159.306 10.1138 10
10 2 -4 142.821 10.6798 9
-10 -2 4 150.177 9.34030 21
-10 -2 4 151.588 9.40614 22
10 2 -4 149.725 9.33332 19
10 2 -4 155.465 9.86747 12
-10 -2 4 158.120 10.4610 14
-10 -2 3 537.621 21.2917 7
-10 -2 3 526.489 18.3544 30
10 2 -3 552.254 22.6960 27
-10 -2 3 547.988 21.5546 29
10 2 -3 517.239 23.3718 26
-10 -2 3 515.057 21.7987 10
10 2 -3 518.256 23.1420 9
-10 -2 3 532.073 20.9145 21
-10 -2 3 528.207 20.9681 22
10 2 -3 502.546 20.9061 19
-10 -2 3 546.372 22.7454 14
10 2 -3 510.936 21.5142 12
-10 -2 2 2361.06 77.4286 7
-10 -2 2 2320.13 74.2035 30
10 2 -2 2261.54 78.5344 27
-10 -2 2 2374.75 76.9647 29
10 2 -2 2353.49 79.6569 26
-10 -2 2 2362.54 77.8623 10
10 2 -2 2378.79 79.7893 9
-10 -2 2 2402.33 76.4019 21
-10 -2 2 2412.08 76.4712 22
10 2 -2 2325.15 76.5525 19
-10 -2 2 2356.12 78.8113 14
10 2 -2 2364.25 77.5381 12
-10 -2 1 270.852 14.0458 7
-10 -2 1 293.502 15.7323 28
-10 -2 1 295.226 11.6275 30
-10 -2 1 292.518 13.3177 29
10 2 -1 289.044 15.6133 26
-10 -2 1 274.462 14.1625 10
10 2 -1 297.935 15.9082 9
-10 -2 1 292.053 12.6694 21
-10 -2 1 284.110 12.6773 22
10 2 -1 284.332 13.1407 19
-10 -2 1 308.831 15.5501 14
10 2 -1 254.725 13.6805 12
-10 -2 0 596.056 24.8651 7
-10 -2 0 654.984 26.6344 28
-10 -2 0 581.292 21.8652 30
-10 -2 0 627.111 23.3464 29
10 2 0 601.889 25.7792 27
10 2 0 640.607 26.5252 26
-10 -2 0 641.842 24.9278 10
10 2 0 596.839 26.2579 9
-10 -2 0 647.442 22.5069 21
-10 -2 0 597.132 22.3546 22
10 2 0 606.905 23.0214 19
-10 -2 0 630.120 26.0041 14
10 2 0 668.871 24.9360 12
-10 -2 -1 51.7251 6.46109 7
-10 -2 -1 53.2883 4.61406 30
-10 -2 -1 39.8912 6.62292 28
10 2 1 50.6078 6.71710 27
10 2 1 41.8037 7.03005 26
10 2 1 38.4558 6.56479 9
10 2 1 43.6866 6.07515 12
-10 -2 -1 44.5221 5.90711 10
-10 -2 -1 41.6397 4.15553 21
-10 -2 -1 39.6634 4.10778 22
10 2 1 47.5732 4.81182 19
-10 -2 -1 47.9177 6.59723 14
-10 -2 -2 303.688 16.0148 7
-10 -2 -2 326.681 16.8214 28
-10 -2 -2 313.743 13.3553 30
10 2 2 324.082 16.5760 27
10 2 2 290.128 16.2547 26
-10 -2 -2 313.016 15.3808 10
10 2 2 334.903 17.2585 9
10 2 2 330.725 13.2349 19
10 2 2 287.117 14.9868 12
-10 -2 -2 274.999 15.9533 14
-10 -2 -3 846.287 34.3683 28
-10 -2 -3 840.673 30.6547 30
10 2 3 851.490 34.1848 27
10 2 3 879.713 34.3771 26
10 2 3 878.030 32.2541 4
-10 -2 -3 867.926 33.0379 10
10 2 3 874.613 34.6374 9
-10 -2 -3 860.179 33.8213 7
10 2 3 880.481 32.7804 12
-10 -2 -3 892.119 34.5809 14
-10 -2 -4 146.815 11.1272 28
10 2 4 136.449 10.7618 27
10 2 4 139.754 10.8218 26
10 2 4 128.858 9.13254 3
10 2 4 133.002 8.97786 4
-10 -2 -4 143.284 10.0070 10
10 2 4 125.052 10.7000 9
-10 -2 -4 112.477 9.89235 7
10 2 4 124.645 9.70869 12
10 2 5 144.418 11.3291 26
10 2 5 131.966 9.05790 3
10 2 5 143.501 9.18728 4
-10 -2 -5 145.472 10.3350 10
10 2 5 126.347 10.9546 9
-10 -2 -5 143.396 11.0587 7
-10 -2 -5 136.099 11.1077 28
10 2 5 135.287 10.6905 27
10 2 6 46.7709 7.54984 9
-10 -2 -6 44.8932 6.83103 10
-10 -2 -6 52.0626 8.00073 28
10 2 6 42.7288 7.30384 27
10 2 6 45.1043 7.65827 26
-10 -2 -6 40.5073 7.58728 14
10 2 7 14.3650 5.96625 9
-10 -2 -7 8.76969 5.99279 28
10 2 7 11.4534 6.09625 27
10 2 7 8.19958 5.71618 26
-10 -2 -7 0.89202 6.29763 14
10 2 8 5.62382 5.67551 27
10 2 8 15.7517 6.45395 9
10 2 9 294.023 16.1056 27
10 2 9 252.164 16.1074 8
10 2 9 276.675 16.0485 9
-10 -3 17 275.799 15.8208 29
10 3 -17 283.211 14.9140 16
10 3 -17 262.773 15.4133 17
-10 -3 17 260.344 15.4810 5
-10 -3 16-0.71375 5.16082 5
-10 -3 16 0.81425 5.67069 29
10 3 -16 5.14144 4.91894 9
-10 -3 16 0.94312 6.26249 21
-10 -3 16 6.70852 6.49865 22
-10 -3 16 1.09312 7.04811 18
10 3 -16-0.75079 6.13489 17
-10 -3 16-1.00461 6.37856 13
10 3 -16-2.79056 5.07465 16
-10 -3 15 5.99698 5.15585 5
-10 -3 15 1.62838 5.81689 29
10 3 -15 4.91282 6.61803 24
10 3 -15 6.10961 4.75978 9
-10 -3 15 6.51911 5.96026 21
-10 -3 15 4.72069 6.18019 22
-10 -3 15-4.30776 7.25350 18
10 3 -15 2.95066 5.55537 17
-10 -3 15 13.8074 7.17489 13
10 3 -15 5.00848 5.23675 16
-10 -3 15 1.34075 5.04883 14
-10 -3 14 0.61065 4.89601 5
10 3 -14 1.07413 4.63156 3
10 3 -14 6.69228 4.04617 4
-10 -3 14 4.06279 5.91158 29
-10 -3 14 3.10232 6.30510 28
10 3 -14 1.92681 6.16552 24
10 3 -14 3.53528 4.92543 9
-10 -3 14 7.36266 6.32666 21
-10 -3 14 1.86566 5.83057 22
-10 -3 14 9.46824 6.88604 18
10 3 -14 2.88080 5.60153 17
10 3 -14 5.10053 5.26971 16
-10 -3 14 4.08656 4.61986 14
-10 -3 13 211.237 12.0909 5
10 3 -13 213.044 11.9601 4
-10 -3 13 231.003 15.2061 28
-10 -3 13 230.819 13.8757 29
10 3 -13 226.272 14.8595 24
10 3 -13 242.994 13.7738 9
-10 -3 13 214.909 14.2360 21
-10 -3 13 248.843 15.0214 22
-10 -3 13 208.172 14.8820 18
10 3 -13 228.722 13.2914 17
10 3 -13 225.413 13.4680 16
-10 -3 13 205.418 12.7720 14
-10 -3 12 1.44682 4.15939 5
10 3 -12 1.15293 4.29336 4
-10 -3 12-3.89976 5.36201 29
-10 -3 12 6.80784 6.31902 28
10 3 -12 7.26770 6.28660 24
10 3 -12 2.22430 5.45816 9
-10 -3 12 6.89587 6.15810 21
-10 -3 12 5.23171 5.62321 22
10 3 -12-0.67949 5.39401 17
-10 -3 12 5.29060 5.64326 13
-10 -3 12 2.75680 4.64273 14
-10 -3 11 507.845 20.3651 5
10 3 -11 541.609 22.2476 4
10 3 -11 557.227 20.6941 27
-10 -3 11 580.287 25.6877 28
10 3 -11 504.067 24.8336 26
-10 -3 11 534.507 23.7165 29
10 3 -11 544.088 23.4681 9
-10 -3 11 537.132 23.4842 10
10 3 -11 504.973 23.2650 19
10 3 -11 538.087 22.7701 17
-10 -3 11 512.002 22.7202 14
-10 -3 11 525.265 24.2277 13
-10 -3 10 163.956 8.90875 5
10 3 -10 193.668 11.2032 4
10 3 -10 201.160 13.6431 26
-10 -3 10 190.953 13.3028 28
10 3 -10 196.621 10.4142 27
-10 -3 10 197.994 12.3818 29
10 3 -10 178.486 12.1257 9
-10 -3 10 190.799 11.9823 10
10 3 -10 176.084 11.8406 19
10 3 -10 190.347 11.7947 17
-10 -3 10 191.792 11.8174 14
-10 -3 10 171.129 12.1379 13
-10 -3 9 55.7263 4.93756 7
10 3 -9 50.0560 6.26271 4
10 3 -9 45.9123 5.78578 27
10 3 -9 69.0747 8.43141 26
10 3 -9 50.3570 7.46160 12
10 3 -9 48.1229 7.20458 9
-10 -3 9 55.0035 6.88744 10
-10 -3 9 49.4369 6.71319 21
-10 -3 9 54.4483 7.31086 22
-10 -3 9 64.4038 8.29728 18
10 3 -9 52.6092 6.81102 17
10 3 -9 57.1590 7.14249 19
-10 -3 9 58.3196 7.30511 13
-10 -3 9 51.8894 6.52617 14
-10 -3 8 16.9015 3.81334 7
10 3 -8 15.7384 4.77285 27
10 3 -8 14.9211 6.04485 26
10 3 -8 16.6369 5.86704 12
10 3 -8 11.5205 5.29275 9
-10 -3 8 11.5033 4.93243 10
-10 -3 8 8.64620 5.09705 21
-10 -3 8 18.9474 5.18728 22
10 3 -8 11.9690 4.85193 19
-10 -3 8 2.80244 4.70093 13
-10 -3 8 9.53348 4.72708 14
-10 -3 7 22.7360 4.27570 7
-10 -3 7 26.1805 5.44643 29
10 3 -7 22.8923 4.90313 27
10 3 -7 19.8077 5.92385 26
10 3 -7 27.8231 6.31148 12
10 3 -7 29.2935 6.28092 9
-10 -3 7 19.5868 5.05333 10
-10 -3 7 24.4727 5.49656 21
-10 -3 7 34.3764 5.66412 22
10 3 -7 25.3097 5.50262 19
-10 -3 7 14.4025 4.95453 13
-10 -3 7 24.5460 5.35100 14
-10 -3 6 722.006 25.7977 7
10 3 -6 693.717 27.0838 27
-10 -3 6 670.373 27.1657 29
10 3 -6 672.521 29.1120 26
-10 -3 6 735.095 27.2305 10
10 3 -6 701.558 28.7819 9
-10 -3 6 681.530 27.2563 21
-10 -3 6 696.987 27.5305 22
10 3 -6 681.849 26.9745 19
-10 -3 6 672.930 27.7136 14
10 3 -6 651.237 27.6113 12
-10 -3 5 52.4461 5.62251 7
-10 -3 5 48.5482 6.16007 29
10 3 -5 45.2187 6.33742 27
-10 -3 5 52.3848 7.22833 28
10 3 -5 42.8000 7.41581 26
10 3 -5 50.9613 6.75934 12
-10 -3 5 62.8219 6.37613 10
-10 -3 5 60.6731 6.38423 21
-10 -3 5 51.7313 6.30852 22
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-10 -3 5 60.2590 7.05603 14
-10 -3 4 57.2214 5.82301 7
-10 -3 4 65.7990 6.47509 29
10 3 -4 41.9056 6.04156 27
-10 -3 4 44.5745 6.67651 28
10 3 -4 60.8967 7.89020 26
10 3 -4 53.6593 7.16199 12
-10 -3 4 41.3851 5.43951 10
-10 -3 4 44.0587 5.44355 21
-10 -3 4 63.8480 6.16431 22
10 3 -4 36.5700 5.51738 19
-10 -3 4 40.6849 6.27664 14
-10 -3 3 3.33480 3.97161 7
-10 -3 3 5.93063 3.78076 29
10 3 -3 6.80667 4.67974 27
-10 -3 3 5.42919 5.03980 28
10 3 -3 4.98748 5.02555 26
10 3 -3 1.94710 4.63733 12
-10 -3 3 8.85205 4.21312 10
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-10 -3 3 0.51651 3.93356 21
-10 -3 3 1.57364 3.95105 22
10 3 -3 5.06499 3.72956 19
-10 -3 3 0.71429 4.46519 14
-10 -3 2 332.692 15.0483 7
-10 -3 2 308.182 16.1317 28
-10 -3 2 286.105 10.8746 30
-10 -3 2 288.855 13.8484 29
10 3 -2 293.879 15.4583 27
10 3 -2 335.335 17.0985 26
-10 -3 2 324.322 14.6828 10
10 3 -2 280.228 15.9621 9
-10 -3 2 289.458 13.4632 21
-10 -3 2 292.167 13.6004 22
10 3 -2 282.922 13.4568 19
-10 -3 2 284.701 15.4686 14
10 3 -2 297.643 15.1459 12
-10 -3 1 94.1838 7.82264 7
-10 -3 1 88.1389 8.44787 28
-10 -3 1 71.9939 4.54106 30
-10 -3 1 68.2092 6.26672 29
10 3 -1 81.9358 8.76590 26
10 3 -1 65.0600 7.75759 9
-10 -3 1 85.0620 7.11608 10
10 3 -1 73.4156 7.58790 12
-10 -3 1 65.2539 6.03504 22
-10 -3 1 65.2219 5.79157 21
10 3 -1 70.4076 6.14487 19
-10 -3 1 93.1760 8.58300 14
-10 -3 0 3.98996 4.72134 7
10 3 0 0.62734 4.22561 4
-10 -3 0 2.35580 4.58058 28
-10 -3 0 0.43681 3.62041 29
10 3 0 5.06080 5.18602 26
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-10 -3 0 2.82616 4.03831 10
-10 -3 0 4.70659 3.43716 21
-10 -3 0 4.11987 3.25735 22
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-10 -3 0 2.29555 4.50461 14
-10 -3 -1 119.772 9.83673 7
-10 -3 -1 163.688 11.3631 28
-10 -3 -1 121.921 7.74740 29
10 3 1 146.052 10.8953 27
10 3 1 151.904 11.5634 26
10 3 1 147.743 9.88705 4
-10 -3 -1 148.489 9.34098 10
10 3 1 126.398 10.8328 9
10 3 1 141.418 7.88195 19
-10 -3 -1 152.079 10.9778 14
10 3 1 126.117 9.89293 12
10 3 2 238.650 13.1137 4
10 3 2 231.621 14.7451 26
-10 -3 -2 238.604 14.5816 28
10 3 2 256.243 14.8973 27
-10 -3 -2 260.034 13.1522 10
10 3 2 248.751 15.4291 9
-10 -3 -2 275.682 14.7550 7
10 3 2 232.551 13.6649 12
10 3 3 369.425 17.6795 4
10 3 3 424.950 20.6073 26
-10 -3 -3 414.404 20.0932 28
10 3 3 375.674 19.5320 27
-10 -3 -3 425.987 18.3266 10
10 3 3 406.682 20.4346 9
-10 -3 -3 377.208 19.2788 7
10 3 3 408.032 19.1953 12
10 3 4 29.2501 7.10904 26
-10 -3 -4 34.9354 6.86938 28
10 3 4 10.9505 5.52282 27
10 3 4 40.3354 7.43050 9
10 3 4 29.1509 6.71197 12
-10 -3 -4 22.0903 5.30640 10
-10 -3 -4 29.7630 7.00421 7
10 3 4 18.0876 4.95722 4
10 3 5 107.844 8.50299 3
10 3 5 101.575 8.37496 4
-10 -3 -5 116.921 9.93725 28
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-10 -3 -5 109.428 9.14554 10
10 3 5 113.034 10.4806 9
10 3 5 113.402 10.6019 26
-10 -3 -5 112.149 10.0897 7
-10 -3 -5 107.703 10.3236 14
10 3 6 421.849 21.5829 26
-10 -3 -6 477.305 21.9500 28
10 3 6 416.607 21.1519 27
-10 -3 -6 436.288 21.6899 14
10 3 6 447.487 21.9648 9
10 3 7-1.78027 6.66480 26
10 3 7 5.38688 6.56949 9
-10 -3 -7 3.56321 6.28393 14
-10 -3 -7 1.70084 5.48334 28
10 3 7-1.70243 6.15482 27
10 3 8 6.13906 6.82541 9
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-10 -4 16-0.97051 6.44465 21
-10 -4 16-0.98813 6.41948 22
-10 -4 16-1.10128 6.93770 18
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-10 -4 16 1.08349 6.66116 28
-10 -4 15 0.83789 5.87308 29
-10 -4 15 1.07117 6.74779 28
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-10 -4 15-4.87254 6.87434 21
-10 -4 15-3.97147 6.63976 22
10 4 -15-0.77647 5.84625 17
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10 4 -14 82.1403 7.80269 4
-10 -4 14 97.9989 9.76138 29
-10 -4 14 84.0156 10.4047 28
10 4 -14 85.7292 10.5511 26
-10 -4 14 85.8861 9.70267 21
-10 -4 14 78.5411 9.84639 22
-10 -4 14 96.9285 10.3309 13
-10 -4 14 77.4643 8.71895 14
10 4 -14 89.5116 9.29640 17
10 4 -14 116.038 9.18896 16
10 4 -14 100.694 8.82016 9
10 4 -13 4.74098 4.51881 4
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-10 -4 13 4.10967 5.80388 29
-10 -4 13 9.37291 6.44747 21
-10 -4 13 7.61881 6.19225 22
10 4 -13 6.74699 5.77435 17
-10 -4 13 8.32490 6.61220 13
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-10 -4 13 10.4993 5.36311 14
10 4 -12-0.61906 4.39453 4
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-10 -4 12 5.81991 4.83069 10
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-10 -4 12-4.01816 7.04118 18
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-10 -4 12-0.88395 5.82750 13
-10 -4 12 4.51281 5.37243 14
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-10 -4 11 27.3040 6.53658 29
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-10 -4 11 26.9828 5.99324 10
-10 -4 11 29.0785 7.56060 18
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-10 -4 11 31.2123 6.92881 13
-10 -4 11 26.9824 6.11471 14
10 4 -10 15.6036 4.93917 4
10 4 -10 12.6065 4.24474 27
10 4 -10 7.65147 6.58645 26
10 4 -10 20.3605 6.57520 12
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-10 -4 10 12.5109 4.91935 10
-10 -4 10 6.68348 5.52277 21
-10 -4 10 12.6997 5.83348 22
-10 -4 10 18.6373 6.58617 18
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-10 -4 10 11.9453 5.41546 13
-10 -4 10 12.7134 5.61421 14
-10 -4 9-0.39140 3.25810 7
10 4 -9-0.65803 4.21057 4
10 4 -9-2.04739 3.87527 27
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10 4 -9 4.09998 5.59837 12
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-10 -4 9-1.24814 4.28947 10
-10 -4 9-2.39418 4.86517 21
-10 -4 9-5.66113 5.21450 22
-10 -4 9-6.27295 5.99290 18
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-10 -4 9-0.74750 4.96360 13
-10 -4 9 0.74487 4.61724 14
-10 -4 8 227.778 10.9645 7
10 4 -8 227.111 12.6184 4
-10 -4 8 216.299 14.0394 28
10 4 -8 218.526 11.8479 27
-10 -4 8 223.352 13.0212 29
10 4 -8 203.757 14.1808 26
10 4 -8 231.036 13.7288 9
-10 -4 8 208.018 11.8959 10
-10 -4 8 209.951 13.1684 21
-10 -4 8 220.429 13.5888 22
10 4 -8 213.978 12.7900 19
10 4 -8 244.035 14.2043 12
-10 -4 8 230.754 13.3197 14
-10 -4 8 215.670 12.9802 13
-10 -4 7 95.5028 7.24233 7
10 4 -7 122.974 8.98937 4
-10 -4 7 114.296 9.87401 28
10 4 -7 112.898 8.53379 27
-10 -4 7 118.348 9.35145 29
10 4 -7 116.123 10.6722 26
10 4 -7 109.261 9.59266 9
-10 -4 7 134.829 8.89784 10
-10 -4 7 114.683 9.37666 21
-10 -4 7 120.249 9.52691 22
10 4 -7 124.821 9.25931 19
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10 4 -3 269.766 16.2435 26
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16 -7 -7 12.2865 7.12037 27
-16 7 7 11.0655 5.98924 30
16 -7 -7 14.6235 7.47230 9
-16 7 7 14.5509 7.24259 10
-16 7 6 49.6824 7.52243 21
-16 7 6 48.9379 7.36542 22
16 -7 -6 38.2736 8.19013 9
-16 7 6 72.1528 9.88603 10
-16 7 6 49.4598 7.45560 28
-16 7 6 77.8533 8.66932 30
-16 7 5 2.32671 5.90413 28
-16 7 5 1.57191 5.61415 30
16 -7 -5-2.58487 6.70026 9
-16 7 5 3.06989 6.84335 10
16 -7 -5-1.87486 6.26913 3
-16 7 5-2.46895 6.02202 1
-16 7 5-4.74848 5.89778 21
-16 7 5-4.74409 5.74314 22
16 -7 -5 1.70497 6.38296 19
16 -7 -5-0.72299 5.56339 8
16 -7 -4-0.96591 6.32200 27
-16 7 4 0.79068 5.47121 28
-16 7 4 11.7808 6.17108 30
16 -7 -4-1.66183 6.36007 9
-16 7 4 2.03276 6.55373 10
16 -7 -4 11.1946 6.66393 3
-16 7 4-1.26324 5.80336 21
-16 7 4 5.04857 5.44120 22
16 -7 -4-3.39810 6.57203 19
16 -7 -4 7.03607 6.23610 8
16 -7 -3 61.9905 8.32945 9
-16 7 3 81.6964 9.68703 10
16 -7 -3 79.3159 9.50748 3
-16 7 3 66.2188 7.26641 21
-16 7 3 63.8333 7.17173 22
16 -7 -3 59.6422 8.93909 27
-16 7 3 68.5009 8.65471 28
-16 7 3 62.1576 8.66607 30
16 -7 -3 65.8849 8.71673 8
-16 7 2-0.99816 6.86057 10
16 -7 -2-1.81088 6.22328 3
16 -7 -2-2.86486 6.56361 27
-16 7 2-1.64167 5.86311 28
-16 7 2 0.78243 6.11595 30
16 -7 -2 6.15563 6.35833 8
-16 7 1 75.7953 8.93686 28
-16 7 1 79.6639 8.85378 30
-16 6 9 3.94158 5.63089 28
-16 6 9-1.45845 5.70010 30
-16 6 8 73.3386 8.60417 21
-16 6 8 71.7382 8.44234 22
16 -6 -8 62.0746 9.10956 3
16 -6 -8 74.7047 9.65551 9
-16 6 8 58.8582 9.73175 10
16 -6 -8 73.6014 9.40683 27
-16 6 8 66.0387 8.51325 28
-16 6 8 62.7288 8.13922 30
16 -6 -7 171.030 13.3019 9
-16 6 7 168.127 13.8824 10
16 -6 -7 171.408 13.2063 3
-16 6 7 188.470 12.8793 1
-16 6 7 157.334 11.7849 21
-16 6 7 192.731 12.7070 22
16 -6 -7 176.967 13.0956 19
16 -6 -7 166.451 13.0991 27
-16 6 7 175.483 12.6676 28
-16 6 7 171.611 12.1425 30
16 -6 -6 328.537 18.3641 9
-16 6 6 311.661 19.0312 10
-16 6 6 325.398 17.4811 1
-16 6 6 360.929 17.2267 21
-16 6 6 305.106 16.3927 22
16 -6 -6 336.260 17.8894 19
-16 6 6 309.369 17.5671 28
16 -6 -6 317.797 18.4840 27
-16 6 6 310.804 16.8426 30
-16 6 5 13.4054 6.02971 28
-16 6 5 19.6691 6.04451 30
16 -6 -5 10.7498 6.63900 9
-16 6 5 3.08162 7.61068 10
-16 6 5 5.74637 5.90822 1
16 -6 -5 7.45843 6.32984 3
-16 6 5 9.91072 5.55851 21
-16 6 5 10.5608 5.32589 22
16 -6 -5 8.40573 6.61175 19
16 -6 -5 14.9104 6.40787 8
16 -6 -4 48.3647 8.97408 27
-16 6 4 50.0864 8.02962 28
-16 6 4 51.1949 7.94019 30
16 -6 -4 53.7414 8.22041 9
-16 6 4 54.0409 9.05418 10
16 -6 -4 59.4115 8.68761 3
-16 6 4 47.6206 6.67309 21
-16 6 4 64.6527 7.27223 22
16 -6 -4 64.1076 8.54600 19
16 -6 -4 52.9197 8.31576 8
-16 6 3 129.086 11.5149 28
-16 6 3 145.745 11.0608 30
16 -6 -3 117.180 11.5555 27
16 -6 -3 153.060 12.4125 3
-16 6 3 129.482 10.7418 1
16 -6 -3 124.492 11.1813 9
-16 6 3 126.496 12.1740 10
16 -6 -3 138.184 11.2759 19
16 -6 -3 122.545 11.1188 8
16 -6 -2 42.3521 7.54727 9
-16 6 2 56.0955 9.32484 10
16 -6 -2 44.9327 8.23893 3
16 -6 -2 43.7764 8.61119 8
-16 6 2 54.9410 8.32621 28
16 -6 -2 49.0652 8.60051 27
-16 6 2 56.5094 7.64613 30
16 -6 -1 68.7529 9.33598 8
-16 6 1 72.3803 9.37222 28
-16 6 1 48.4716 7.60497 30
16 -5 -9 4.46854 6.01862 3
16 -5 -9-0.88347 6.83421 27
-16 5 9-0.85140 5.96786 28
-16 5 8 8.47031 5.66883 21
-16 5 8-0.76992 5.79829 22
16 -5 -8 0.91309 6.44232 3
16 -5 -8 9.79120 6.73090 9
16 -5 -8 6.38044 6.70978 27
-16 5 8-0.65660 5.49169 30
-16 5 8 14.7195 7.07612 28
16 -5 -7-3.86019 6.93561 9
16 -5 -7-2.76578 6.12174 3
-16 5 7-2.44017 6.09007 1
-16 5 7 3.66219 5.57563 21
-16 5 7 1.46463 5.66487 22
16 -5 -7 5.07822 5.85594 19
16 -5 -7-0.93307 6.41321 27
-16 5 7-1.97672 5.55895 30
-16 5 7 0.87872 5.87635 28
16 -5 -6 47.5117 8.64452 27
-16 5 6 60.2374 9.11806 28
-16 5 6 56.1787 7.38362 30
16 -5 -6 64.3885 9.33881 9
-16 5 6 54.1178 8.13428 1
-16 5 6 54.4999 7.55148 21
-16 5 6 62.0503 7.66518 22
16 -5 -6 68.7414 8.89957 19
16 -5 -6 54.5996 7.54357 8
-16 5 5 427.833 21.7793 28
-16 5 5 461.574 20.5128 30
16 -5 -5 428.853 22.1600 9
16 -5 -5 448.249 22.2435 3
-16 5 5 452.995 21.5167 1
-16 5 5 442.106 20.0005 21
-16 5 5 430.943 19.8119 22
16 -5 -5 468.128 21.9211 19
16 -5 -5 425.578 20.9130 8
-16 5 4 5.40212 6.29499 28
-16 5 4 22.6002 5.97122 30
16 -5 -4 18.9458 7.03757 9
16 -5 -4 22.9936 7.28432 3
-16 5 4 20.5865 5.45244 21
-16 5 4 28.8053 5.64567 22
16 -5 -4 11.3865 6.57467 19
16 -5 -4 13.1256 6.13295 8
-16 5 3 2.72375 6.07165 28
-16 5 3 3.31378 5.15373 30
16 -5 -3-4.86199 6.41062 27
16 -5 -3-0.90740 6.31941 3
-16 5 3 1.61349 5.61843 1
16 -5 -3 5.23796 6.42528 9
16 -5 -3-4.76712 5.71011 19
16 -5 -3 3.46487 6.18731 8
-16 5 2 1.83184 6.70191 28
-16 5 2-0.66247 5.38760 30
16 -5 -2 3.87347 6.83100 27
16 -5 -2 1.78482 5.75399 3
16 -5 -2 4.65567 5.97072 19
16 -5 -2-4.21140 6.30641 9
16 -5 -2-1.81195 6.26838 8
16 -5 -1 3.22065 6.39023 9
16 -5 -1 0.93913 6.54041 8
-16 5 1-0.65596 5.23204 30
16 -4 -9 15.1823 6.73148 3
16 -4 -9 10.4498 6.52757 27
-16 4 9 6.34809 5.98680 28
-16 4 8 36.5465 7.30483 21
-16 4 8 28.9291 6.75882 22
16 -4 -8 31.7600 7.96140 3
16 -4 -8 33.8707 8.21008 9
-16 4 8 38.2020 8.14108 10
16 -4 -8 46.8050 8.36880 27
-16 4 8 33.9324 7.49935 28
16 -4 -7 13.8073 7.68474 9
-16 4 7 21.4877 7.76223 10
-16 4 7 14.6868 6.46175 1
-16 4 7 16.5730 6.07195 21
-16 4 7 18.7409 6.41459 22
16 -4 -7 12.5755 6.77047 19
16 -4 -7 16.6552 7.02237 27
-16 4 7 14.8365 6.84233 28
16 -4 -6 22.6800 7.40870 27
-16 4 6 20.4958 7.15322 28
16 -4 -6 15.5652 6.84274 9
-16 4 6 17.2351 7.61230 10
-16 4 6 25.4639 7.04456 1
-16 4 6 18.8959 6.06287 21
-16 4 6 20.2436 5.94280 22
16 -4 -6 18.1707 6.57993 19
16 -4 -6 12.4977 6.09036 8
-16 4 5 14.0442 6.50275 28
16 -4 -5 27.8668 7.41574 27
16 -4 -5 15.2653 7.40207 9
-16 4 5 23.1288 7.50820 10
-16 4 5 22.9869 6.60475 1
16 -4 -5 23.9492 7.22226 3
-16 4 5 20.7662 6.01986 21
-16 4 5 22.0671 6.05205 22
16 -4 -5 12.1658 6.49379 19
16 -4 -5 9.48814 5.77918 8
-16 4 4 0.94093 6.33658 28
16 -4 -4 3.65443 6.40381 3
16 -4 -4-2.80173 6.99247 9
-16 4 4-2.98969 6.61735 10
16 -4 -4 2.37425 5.85862 19
16 -4 -4-4.20379 6.22389 8
-16 4 3 1.89000 6.09521 28
16 -4 -3 3.89823 6.38016 27
-16 4 3 15.3098 6.00131 1
16 -4 -3 10.8097 6.27559 3
16 -4 -3 5.45060 6.49084 9
-16 4 3 2.97185 6.34066 10
16 -4 -3 0.76879 5.85461 19
16 -4 -3 3.53532 6.46910 8
16 -4 -2 4.40002 6.66336 9
-16 4 2 1.96107 6.78508 10
-16 4 2 3.79856 6.39614 28
-16 4 2 2.94784 4.68040 30
16 -4 -2 6.80952 6.90634 27
16 -4 -2 0.91918 6.36068 8
16 -4 -2 6.19351 6.58825 3
16 -4 -1 116.763 11.0119 9
16 -3 -9 11.1215 6.72995 27
-16 3 8 132.141 10.8831 21
-16 3 8 159.282 11.4715 22
16 -3 -8 124.012 11.8224 3
-16 3 8 128.644 12.0486 28
16 -3 -8 142.220 11.9525 27
16 -3 -8 144.554 12.5861 9
-16 3 8 131.176 12.3341 10
16 -3 -7 101.491 11.2319 9
-16 3 7 101.931 11.0326 10
-16 3 7 108.056 9.38955 21
-16 3 7 94.1138 9.24893 22
16 -3 -7 90.7152 10.5150 27
-16 3 7 91.9929 10.4356 28
16 -3 -7 85.7507 9.01719 8
-16 3 6 95.6224 10.8671 28
16 -3 -6 114.664 11.4930 27
16 -3 -6 93.5391 10.8054 9
-16 3 6 103.974 11.1800 10
16 -3 -6 107.498 10.8487 3
-16 3 6 98.9427 10.1483 1
-16 3 6 110.638 9.73294 21
-16 3 6 139.790 10.1870 22
16 -3 -6 129.029 10.7067 19
16 -3 -6 111.942 10.1143 8
-16 3 5-2.92962 7.01821 28
16 -3 -5-0.95782 6.96710 27
16 -3 -5-0.97937 6.73140 9
-16 3 5-1.96329 7.55348 10
16 -3 -5 1.83325 6.46598 3
-16 3 5 4.88928 5.31343 21
-16 3 5 0.61333 4.79410 22
16 -3 -5 1.58304 5.79164 19
16 -3 -5-2.44090 6.09191 8
16 -3 -4 11.8114 7.11434 3
-16 3 4 12.7126 7.04049 28
16 -3 -4 21.1604 7.21382 9
-16 3 4 18.4846 7.45795 10
16 -3 -4 11.5310 6.23607 19
16 -3 -4 9.45555 6.59252 8
16 -3 -3 11.6888 6.66272 8
16 -3 -3 2.68196 6.58655 3
-16 3 3 11.7461 6.36588 28
16 -3 -3 11.2768 6.76033 9
-16 3 3 7.73072 6.69268 10
-16 3 3 7.90744 5.48042 14
16 -3 -3 16.3186 5.77574 19
-16 3 2 35.9004 7.04436 14
16 -3 -2 53.8425 8.69872 9
16 -2 -9 7.01224 6.21920 24
16 -2 -9 8.99855 6.39893 26
16 -2 -8 19.2610 6.69032 27
-16 2 7 57.1137 7.55107 21
-16 2 7 65.8954 8.14867 22
16 -2 -7 47.9446 9.22424 9
-16 2 7 50.2325 8.48092 10
-16 2 7 79.0218 9.78767 28
16 -2 -7 53.5204 8.76102 27
-16 2 6 23.1349 6.28765 21
-16 2 6 34.6348 6.44420 22
16 -2 -6 20.1268 7.27474 3
-16 2 6 30.1667 7.90633 28
16 -2 -6 27.0380 7.44876 27
16 -2 -6 33.3843 8.72657 9
-16 2 6 30.6146 7.97317 10
16 -2 -5 318.362 18.7076 3
16 -2 -5 377.269 20.4845 9
-16 2 5 352.083 19.6508 10
-16 2 5 345.150 19.7359 28
16 -2 -5 392.148 20.2718 27
16 -2 -4 19.6942 7.56755 9
-16 2 4 27.1874 7.69081 10
-16 2 4 21.2007 6.47095 14
-16 2 3-6.09004 5.79796 14
-16 1 5 3.71231 5.89364 14
0 0 0 0.00 0.00 0
TITL elg_ha3 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 8.971423 9.356447 10.496870 94.0882 105.9539 107.3929
ZERR 2.00 0.000100 0.000123 0.000113 0.0010 0.0010 0.0011
LATT 1
SFAC C H N S
UNIT 34.00 32.00 8.00 4.00
REM CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 42066
_shelx_res_file
;
TITL elg_ha3 in P-1
shelx.res
created by SHELXL-2019/3 at 09:27:01 on 16-Jun-2023
CELL 0.71073 8.971423 9.356447 10.49687 94.0882 105.9539 107.3929
ZERR 2 0.0002 0.00025 0.00023 0.002 0.002 0.0022
LATT 1
SFAC C H N S
UNIT 34 28 8 4
L.S. 6
TEMP -173
SIZE 0.1 0.12 0.17
CONF
FMAP 2
ACTA 80
PLAN 10
OMIT -4 3 0
OMIT -4 1 1
OMIT -5 2 3
OMIT 5 -5 3
OMIT 4 -3 1
OMIT -8 5 3
OMIT -1 -3 2
OMIT 1 3 4
REM Instructions for potential hydrogen bonds
EQIV $1 x, y, z-1
HTAB C11 N3_$1
EQIV $2 -x+1, -y, -z+1
HTAB C13 N1_$2
EQIV $3 x-1, y, z
HTAB C14 N2_$3
WGHT 0.052800 0.090300
FVAR 1.85298
S1 4 0.860539 0.481291 0.778428 11.00000 0.01412 0.01676 =
0.01501 0.00253 0.00577 0.00285
S2 4 0.405206 0.211796 0.218568 11.00000 0.01817 0.01874 =
0.01337 0.00346 0.00344 0.00661
N1 3 0.693265 0.147429 0.543978 11.00000 0.01107 0.01546 =
0.01739 0.00174 0.00320 0.00585
N2 3 0.645935 0.146560 0.405476 11.00000 0.01163 0.01526 =
0.01706 0.00130 0.00506 0.00536
N3 3 0.654163 0.415993 0.914865 11.00000 0.01422 0.01645 =
0.01332 0.00227 0.00428 0.00367
N4 3 0.473544 0.218276 0.489316 11.00000 0.00944 0.01239 =
0.01242 0.00170 0.00313 0.00476
C2 1 0.689973 0.362934 0.813787 11.00000 0.01226 0.01421 =
0.01189 0.00293 0.00266 0.00350
C3A 1 0.766368 0.559369 0.974895 11.00000 0.01476 0.01592 =
0.01294 0.00182 0.00257 0.00514
C4 1 0.762140 0.647599 1.086438 11.00000 0.02262 0.02284 =
0.01640 -0.00129 0.00479 0.00840
AFIX 43
H4 2 0.678550 0.611765 1.127062 11.00000 -1.20000
AFIX 0
C5 1 0.882963 0.788640 1.136240 11.00000 0.02651 0.02211 =
0.02122 -0.00446 0.00129 0.00883
AFIX 43
H5 2 0.882744 0.849356 1.212644 11.00000 -1.20000
AFIX 0
C6 1 1.005407 0.843045 1.075641 11.00000 0.02217 0.01629 =
0.02421 -0.00112 -0.00227 0.00439
AFIX 43
H6 2 1.086509 0.940173 1.111582 11.00000 -1.20000
AFIX 0
C7 1 1.010347 0.757453 0.963875 11.00000 0.01646 0.01581 =
0.02260 0.00295 0.00139 0.00197
AFIX 43
H7 2 1.092893 0.794830 0.922535 11.00000 -1.20000
AFIX 0
C7A 1 0.889632 0.614449 0.914400 11.00000 0.01367 0.01456 =
0.01459 0.00291 0.00200 0.00406
C8 1 0.596186 0.205500 0.734938 11.00000 0.01522 0.01389 =
0.01334 0.00258 0.00283 0.00301
AFIX 23
H8A 2 0.647569 0.133827 0.778009 11.00000 -1.20000
H8B 2 0.482421 0.175752 0.739460 11.00000 -1.20000
AFIX 0
C9 1 0.589608 0.189906 0.591182 11.00000 0.01024 0.01221 =
0.01353 0.00169 0.00216 0.00399
C10 1 0.514707 0.188512 0.376121 11.00000 0.01095 0.01190 =
0.01336 0.00119 0.00398 0.00363
C11 1 0.541428 0.184973 0.127460 11.00000 0.03627 0.02886 =
0.01997 0.00653 0.01590 0.01268
AFIX 137
H11A 2 0.500730 0.200775 0.034712 11.00000 -1.50000
H11B 2 0.545540 0.081470 0.127332 11.00000 -1.50000
H11C 2 0.651920 0.258121 0.170908 11.00000 -1.50000
AFIX 0
C12 1 0.333204 0.257131 0.497520 11.00000 0.00982 0.01180 =
0.01430 0.00211 0.00418 0.00444
C13 1 0.176382 0.154003 0.432434 11.00000 0.01030 0.01344 =
0.02294 -0.00030 0.00377 0.00391
AFIX 43
H13 2 0.162422 0.059676 0.382357 11.00000 -1.20000
AFIX 0
C14 1 0.040254 0.191742 0.442120 11.00000 0.01035 0.01583 =
0.02897 0.00189 0.00582 0.00453
AFIX 43
H14 2 -0.067511 0.123172 0.397683 11.00000 -1.20000
AFIX 0
C15 1 0.062058 0.329831 0.516856 11.00000 0.01381 0.01674 =
0.02589 0.00506 0.00937 0.00773
AFIX 43
H15 2 -0.030950 0.354811 0.523584 11.00000 -1.20000
AFIX 0
C16 1 0.219502 0.431259 0.581657 11.00000 0.01628 0.01471 =
0.02056 0.00189 0.00803 0.00720
AFIX 43
H16 2 0.233522 0.525098 0.632575 11.00000 -1.20000
AFIX 0
C17 1 0.356800 0.395716 0.572156 11.00000 0.01255 0.01250 =
0.01612 0.00105 0.00489 0.00444
AFIX 43
H17 2 0.464502 0.464813 0.615821 11.00000 -1.20000
AFIX 0
HKLF 4
REM elg_ha3 in P-1
REM wR2 = 0.0862, GooF = S = 1.044, Restrained GooF = 1.044 for all data
REM R1 = 0.0280 for 9289 Fo > 4sig(Fo) and 0.0322 for all 10466 data
REM 209 parameters refined using 0 restraints
END
WGHT 0.0527 0.0903
REM Highest difference peak 0.656, deepest hole -0.254, 1-sigma level 0.064
Q1 1 0.2565 0.2053 0.4686 11.00000 0.05 0.66
Q2 1 0.6407 0.1722 0.5648 11.00000 0.05 0.64
Q3 1 0.1416 0.3777 0.5529 11.00000 0.05 0.63
Q4 1 0.9357 0.8166 1.1059 11.00000 0.05 0.63
Q5 1 0.8225 0.5828 0.9427 11.00000 0.05 0.62
Q6 1 0.0521 0.2640 0.4860 11.00000 0.05 0.61
Q7 1 0.6770 0.3886 0.8677 11.00000 0.05 0.60
Q8 1 0.7611 0.6019 1.0285 11.00000 0.05 0.58
Q9 1 0.3426 0.3231 0.5343 11.00000 0.05 0.58
Q10 1 0.8263 0.7230 1.1125 11.00000 0.05 0.57
;
_shelx_res_checksum 1801
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 S1 0.86054(2) 0.48129(2) 0.77843(2) 0.01557(3) Uani d 1 . .
S S2 0.40521(2) 0.21180(2) 0.21857(2) 0.01692(3) Uani d 1 . .
N N1 0.69326(5) 0.14743(5) 0.54398(4) 0.01461(6) Uani d 1 . .
N N2 0.64593(5) 0.14656(5) 0.40548(4) 0.01439(6) Uani d 1 . .
N N3 0.65416(5) 0.41599(5) 0.91486(4) 0.01501(6) Uani d 1 . .
N N4 0.47354(4) 0.21828(4) 0.48932(4) 0.01123(5) Uani d 1 . .
C C2 0.68997(5) 0.36293(5) 0.81379(5) 0.01319(6) Uani d 1 . .
C C3A 0.76637(6) 0.55937(6) 0.97489(5) 0.01493(7) Uani d 1 . .
C C4 0.76214(7) 0.64760(7) 1.08644(6) 0.02094(9) Uani d 1 . .
H H4 0.678550 0.611765 1.127062 0.025 Uiso calc 1 . .
C C5 0.88296(8) 0.78864(7) 1.13624(6) 0.02484(10) Uani d 1 . .
H H5 0.882744 0.849356 1.212644 0.030 Uiso calc 1 . .
C C6 1.00541(8) 0.84304(7) 1.07564(7) 0.02362(10) Uani d 1 . .
H H6 1.086509 0.940173 1.111582 0.028 Uiso calc 1 . .
C C7 1.01035(7) 0.75745(6) 0.96388(6) 0.02010(9) Uani d 1 . .
H H7 1.092893 0.794830 0.922535 0.024 Uiso calc 1 . .
C C7A 0.88963(6) 0.61445(5) 0.91440(5) 0.01491(7) Uani d 1 . .
C C8 0.59619(6) 0.20550(5) 0.73494(5) 0.01490(7) Uani d 1 . .
H H8A 0.647569 0.133827 0.778009 0.018 Uiso calc 1 . .
H H8B 0.482421 0.175752 0.739460 0.018 Uiso calc 1 . .
C C9 0.58961(5) 0.18991(5) 0.59118(5) 0.01228(6) Uani d 1 . .
C C10 0.51471(5) 0.18851(5) 0.37612(5) 0.01212(6) Uani d 1 . .
C C11 0.54143(10) 0.18497(8) 0.12746(7) 0.02628(11) Uani d 1 . .
H H11A 0.500730 0.200775 0.034712 0.039 Uiso calc 1 . .
H H11B 0.545540 0.081470 0.127332 0.039 Uiso calc 1 . .
H H11C 0.651920 0.258121 0.170908 0.039 Uiso calc 1 . .
C C12 0.33320(5) 0.25713(5) 0.49752(5) 0.01169(6) Uani d 1 . .
C C13 0.17638(6) 0.15400(5) 0.43243(6) 0.01604(7) Uani d 1 . .
H H13 0.162422 0.059676 0.382357 0.019 Uiso calc 1 . .
C C14 0.04025(6) 0.19174(6) 0.44212(6) 0.01850(8) Uani d 1 . .
H H14 -0.067511 0.123172 0.397683 0.022 Uiso calc 1 . .
C C15 0.06206(6) 0.32983(6) 0.51686(6) 0.01743(8) Uani d 1 . .
H H15 -0.030950 0.354811 0.523584 0.021 Uiso calc 1 . .
C C16 0.21950(6) 0.43126(6) 0.58166(5) 0.01627(7) Uani d 1 . .
H H16 0.233522 0.525098 0.632575 0.020 Uiso calc 1 . .
C C17 0.35680(6) 0.39572(5) 0.57216(5) 0.01364(7) Uani d 1 . .
H H17 0.464502 0.464813 0.615821 0.016 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.01412(5) 0.01676(5) 0.01501(5) 0.00285(4) 0.00577(4) 0.00253(4)
S2 0.01817(5) 0.01874(5) 0.01337(5) 0.00661(4) 0.00344(4) 0.00346(4)
N1 0.01107(13) 0.01546(14) 0.01739(16) 0.00585(11) 0.00320(12) 0.00174(12)
N2 0.01163(13) 0.01526(14) 0.01706(16) 0.00536(11) 0.00506(12) 0.00130(12)
N3 0.01422(14) 0.01645(15) 0.01332(15) 0.00367(12) 0.00428(12) 0.00227(12)
N4 0.00944(12) 0.01239(13) 0.01242(14) 0.00476(10) 0.00313(10) 0.00170(10)
C2 0.01226(15) 0.01421(15) 0.01189(15) 0.00350(12) 0.00266(12) 0.00293(12)
C3A 0.01476(16) 0.01592(16) 0.01294(16) 0.00514(13) 0.00257(13) 0.00182(13)
C4 0.0226(2) 0.0228(2) 0.01640(19) 0.00840(18) 0.00479(17) -0.00129(16)
C5 0.0265(2) 0.0221(2) 0.0212(2) 0.00883(19) 0.00129(19) -0.00446(18)
C6 0.0222(2) 0.01629(19) 0.0242(2) 0.00439(17) -0.00227(18) -0.00112(17)
C7 0.01646(18) 0.01581(18) 0.0226(2) 0.00197(14) 0.00139(16) 0.00295(16)
C7A 0.01367(16) 0.01456(16) 0.01459(17) 0.00406(13) 0.00200(13) 0.00291(13)
C8 0.01522(16) 0.01389(15) 0.01334(16) 0.00301(13) 0.00283(13) 0.00258(12)
C9 0.01024(14) 0.01221(14) 0.01353(16) 0.00399(11) 0.00216(12) 0.00169(12)
C10 0.01095(14) 0.01190(14) 0.01336(16) 0.00363(11) 0.00398(12) 0.00119(12)
C11 0.0363(3) 0.0289(3) 0.0200(2) 0.0127(2) 0.0159(2) 0.00653(19)
C12 0.00982(13) 0.01180(14) 0.01430(16) 0.00444(11) 0.00418(12) 0.00211(12)
C13 0.01030(14) 0.01344(16) 0.0229(2) 0.00391(12) 0.00377(14) -0.00030(14)
C14 0.01035(15) 0.01583(17) 0.0290(2) 0.00453(13) 0.00582(15) 0.00189(16)
C15 0.01381(16) 0.01674(17) 0.0259(2) 0.00773(14) 0.00937(16) 0.00506(15)
C16 0.01628(17) 0.01471(16) 0.0206(2) 0.00720(14) 0.00803(15) 0.00189(14)
C17 0.01255(15) 0.01250(15) 0.01612(17) 0.00444(12) 0.00489(13) 0.00105(12)
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'
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
C7A S1 C2 . . 88.86(2) y
C10 S2 C11 . . 98.33(3) y
C9 N1 N2 . . 107.60(4) y
C10 N2 N1 . . 106.63(4) y
C2 N3 C3A . . 110.40(4) y
C10 N4 C9 . . 104.30(4) y
C10 N4 C12 . . 127.66(4) ?
C9 N4 C12 . . 127.84(4) ?
N3 C2 C8 . . 122.28(4) ?
N3 C2 S1 . . 116.30(4) y
C8 C2 S1 . . 121.35(3) ?
N3 C3A C4 . . 124.68(5) ?
N3 C3A C7A . . 115.00(4) ?
C4 C3A C7A . . 120.32(5) ?
C5 C4 C3A . . 118.40(6) ?
C4 C5 C6 . . 121.08(6) ?
C7 C6 C5 . . 121.24(5) ?
C6 C7 C7A . . 117.76(5) ?
C7 C7A C3A . . 121.20(5) ?
C7 C7A S1 . . 129.37(4) ?
C3A C7A S1 . . 109.43(3) ?
C9 C8 C2 . . 114.28(4) y
N1 C9 N4 . . 110.51(4) y
N1 C9 C8 . . 124.86(4) ?
N4 C9 C8 . . 124.63(4) ?
N2 C10 N4 . . 110.97(4) y
N2 C10 S2 . . 126.93(4) ?
N4 C10 S2 . . 122.07(3) ?
C17 C12 C13 . . 121.63(4) ?
C17 C12 N4 . . 119.25(4) ?
C13 C12 N4 . . 119.12(4) ?
C12 C13 C14 . . 118.84(4) ?
C15 C14 C13 . . 120.14(5) ?
C16 C15 C14 . . 120.28(4) ?
C15 C16 C17 . . 120.28(4) ?
C12 C17 C16 . . 118.83(4) ?
C5 C4 H4 . . 120.8 ?
C3A C4 H4 . . 120.8 ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C7 C6 H6 . . 119.4 ?
C5 C6 H6 . . 119.4 ?
C6 C7 H7 . . 121.1 ?
C7A C7 H7 . . 121.1 ?
C9 C8 H8A . . 108.7 ?
C2 C8 H8A . . 108.7 ?
C9 C8 H8B . . 108.7 ?
C2 C8 H8B . . 108.7 ?
H8A C8 H8B . . 107.6 ?
S2 C11 H11A . . 109.5 ?
S2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
S2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C12 C13 H13 . . 120.6 ?
C14 C13 H13 . . 120.6 ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C12 C17 H17 . . 120.6 ?
C16 C17 H17 . . 120.6 ?
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
S1 C7A . 1.7334(5) y
S1 C2 . 1.7503(5) y
S2 C10 . 1.7418(5) y
S2 C11 . 1.8063(6) y
N1 C9 . 1.3094(6) y
N1 N2 . 1.3968(6) y
N2 C10 . 1.3150(6) y
N3 C2 . 1.2973(6) y
N3 C3A . 1.3905(7) y
N4 C10 . 1.3716(6) y
N4 C9 . 1.3754(6) y
N4 C12 . 1.4330(5) ?
C2 C8 . 1.5050(7) ?
C3A C4 . 1.3997(7) ?
C3A C7A . 1.4084(7) ?
C4 C5 . 1.3873(9) ?
C5 C6 . 1.4023(10) ?
C6 C7 . 1.3912(9) ?
C7 C7A . 1.3994(7) ?
C8 C9 . 1.4887(7) ?
C12 C17 . 1.3928(6) ?
C12 C13 . 1.3940(6) ?
C13 C14 . 1.3955(7) ?
C14 C15 . 1.3939(7) ?
C15 C16 . 1.3917(7) ?
C16 C17 . 1.3948(6) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
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
C11 H11A N3 1_554 0.98 2.68 3.3610(8) 126.8 yes
C13 H13 N1 2_656 0.95 2.68 3.3609(6) 128.9 yes
C14 H14 N2 1_455 0.95 2.67 3.3431(6) 128.6 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 N1 N2 C10 . . . . -0.19(5) ?
C3A N3 C2 C8 . . . . 175.98(4) ?
C3A N3 C2 S1 . . . . -1.04(5) ?
C7A S1 C2 N3 . . . . 1.07(4) ?
C7A S1 C2 C8 . . . . -175.98(4) ?
C2 N3 C3A C4 . . . . 179.97(5) ?
C2 N3 C3A C7A . . . . 0.43(6) ?
N3 C3A C4 C5 . . . . 179.66(5) ?
C7A C3A C4 C5 . . . . -0.82(8) ?
C3A C4 C5 C6 . . . . 0.86(9) ?
C4 C5 C6 C7 . . . . -0.20(10) ?
C5 C6 C7 C7A . . . . -0.49(9) ?
C6 C7 C7A C3A . . . . 0.52(8) ?
C6 C7 C7A S1 . . . . 179.73(4) ?
N3 C3A C7A C7 . . . . 179.70(5) ?
C4 C3A C7A C7 . . . . 0.13(8) ?
N3 C3A C7A S1 . . . . 0.35(5) ?
C4 C3A C7A S1 . . . . -179.22(4) ?
C2 S1 C7A C7 . . . . 179.99(5) ?
C2 S1 C7A C3A . . . . -0.73(4) ?
N3 C2 C8 C9 . . . . 149.86(5) ?
S1 C2 C8 C9 . . . . -33.27(6) ?
N2 N1 C9 N4 . . . . -0.13(5) ?
N2 N1 C9 C8 . . . . 179.90(4) ?
C10 N4 C9 N1 . . . . 0.39(5) ?
C12 N4 C9 N1 . . . . 175.49(4) ?
C10 N4 C9 C8 . . . . -179.64(4) ?
C12 N4 C9 C8 . . . . -4.54(7) ?
C2 C8 C9 N1 . . . . 93.15(6) ?
C2 C8 C9 N4 . . . . -86.82(5) ?
N1 N2 C10 N4 . . . . 0.44(5) ?
N1 N2 C10 S2 . . . . 178.46(3) ?
C9 N4 C10 N2 . . . . -0.51(5) ?
C12 N4 C10 N2 . . . . -175.63(4) ?
C9 N4 C10 S2 . . . . -178.64(3) ?
C12 N4 C10 S2 . . . . 6.24(6) ?
C11 S2 C10 N2 . . . . -6.70(5) ?
C11 S2 C10 N4 . . . . 171.12(4) ?
C10 N4 C12 C17 . . . . -119.71(5) ?
C9 N4 C12 C17 . . . . 66.28(6) ?
C10 N4 C12 C13 . . . . 61.39(6) ?
C9 N4 C12 C13 . . . . -112.62(5) ?
C17 C12 C13 C14 . . . . 0.38(8) ?
N4 C12 C13 C14 . . . . 179.25(5) ?
C12 C13 C14 C15 . . . . -0.59(8) ?
C13 C14 C15 C16 . . . . 0.35(9) ?
C14 C15 C16 C17 . . . . 0.12(8) ?
C13 C12 C17 C16 . . . . 0.08(7) ?
N4 C12 C17 C16 . . . . -178.79(4) ?
C15 C16 C17 C12 . . . . -0.33(7) ?
_cod_database_fobs_code 2022846