#------------------------------------------------------------------------------
#$Date: 2024-10-31 05:00:46 +0200 (Thu, 31 Oct 2024) $
#$Revision: 295690 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312682.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_2312682
loop_
_publ_author_name
'Xu, Ruyi'
'Fellowes, Thomas'
'White, Jonathan M.'
_publ_section_title
;
High-resolution structural study on pyridin-3-yl ebselen and its
N-methylated tosylate and iodide derivatives.
;
_journal_coeditor_code QZ3002
_journal_issue 'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first 43
_journal_page_last 51
_journal_paper_doi 10.1107/S2053229623000062
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C12 H8 N2 O Se'
_chemical_formula_moiety 'C12 H8 N2 O Se'
_chemical_formula_sum 'C12 H8 N2 O Se'
_chemical_formula_weight 275.16
_chemical_name_systematic
;
2-(Pyridin-3-yl)-2,3-dihydro-1,2-benzoselenazol-3-one
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 103.5940(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.10870(10)
_cell_length_b 14.2241(2)
_cell_length_c 12.0630(2)
_cell_measurement_reflns_used 30338
_cell_measurement_temperature 100.0(2)
_cell_measurement_theta_max 56.9180
_cell_measurement_theta_min 3.3420
_cell_volume 1018.80(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.0(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy diffractometer with a Dualflex HyPix detector'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0441
_diffrn_reflns_av_unetI/netI 0.0324
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 33
_diffrn_reflns_limit_k_min -33
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_number 98437
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 57.866
_diffrn_reflns_theta_min 2.864
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 3.661
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.147
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.794
_exptl_crystal_description plate
_exptl_crystal_F_000 544
_exptl_crystal_size_max 0.476
_exptl_crystal_size_mid 0.154
_exptl_crystal_size_min 0.049
_refine_diff_density_max 1.252
_refine_diff_density_min -0.611
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.001
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 145
_refine_ls_number_reflns 14308
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.001
_refine_ls_R_factor_all 0.0594
_refine_ls_R_factor_gt 0.0308
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0645
_refine_ls_wR_factor_ref 0.0724
_reflns_number_gt 9929
_reflns_number_total 14308
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file qz3002.cif
_cod_data_source_block 2
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2312682
_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_hkl_file
;
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0 0 4 109362. 3371.48 12
0 0 4 104416. 3363.33 1
0 0 5 23.6567 34.3204 12
0 0 5 17.7331 33.1525 1
0 0 6 8159.57 304.645 12
0 0 6 8318.00 293.821 1
0 0 7 33.1933 49.0245 12
0 0 7 2.03293 20.0001 33
0 0 7 49.5892 47.6100 1
0 0 8 10977.5 383.600 12
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0 0 8 10664.0 368.432 1
0 0 9-68.0073 70.8644 12
0 0 9 18.9885 61.0842 1
0 0 9 11.2868 27.6688 33
0 0 -10 13652.8 439.609 10
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0 0 11-22.8051 70.0566 1
0 0 11 14.8294 40.9446 33
0 0 -11 7.31005 20.9770 24
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0 0 -12 14839.4 491.494 24
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0 0 13 119.623 56.5151 33
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0 0 20 187.122 108.822 31
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0 0 21-178.533 113.611 31
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0 0 22 2363.88 149.446 31
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0 0 23 29.7692 115.236 31
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0 1 6 74829.1 2396.22 1
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0 1 7 3350.10 148.249 1
0 -1 8 14452.9 492.623 12
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0 -1 8 14625.9 482.438 1
0 1 8 14162.8 474.783 1
0 1 8 14509.6 440.249 33
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0 -3 24 719.535 158.709 9
0 3 24 281.181 154.986 9
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8 -7 -17 1165.81 151.802 10
8 7 -17 1132.25 133.368 23
8 -7 -17 1351.35 130.320 23
8 -7 -17 1221.93 129.491 19
8 7 -17 1025.34 126.093 19
8 7 -17 1021.26 165.791 15
8 -7 -16-111.379 132.312 8
8 7 -16 124.635 112.716 8
8 -7 -16 153.008 94.8469 35
8 -7 -16 73.1466 119.122 27
8 7 -16-52.8980 109.225 28
8 -7 -16-10.5478 132.796 10
8 7 -16 206.821 116.293 23
8 -7 -16 147.532 113.708 23
8 -7 -16 87.0720 111.402 19
8 7 -16 406.000 115.553 19
8 7 -16 81.3996 140.943 16
8 7 -15 566.548 143.293 16
8 7 -15 620.362 118.238 23
8 -7 -15 482.683 110.819 23
8 -7 -15 574.270 111.840 19
8 7 -15 388.518 114.560 19
8 -7 -15 441.500 118.821 27
8 7 -15 596.576 114.543 28
8 -7 -15 481.593 128.086 8
8 7 -15 328.020 115.485 8
8 -7 -15 412.699 82.0164 7
8 -7 -14 647.848 115.553 27
8 7 -14 575.506 112.397 28
8 7 -14 340.246 137.430 16
8 -7 -14 448.041 109.217 19
8 7 -14 662.856 110.300 19
8 -7 -14 687.139 90.4012 7
8 7 -14 542.072 117.441 8
8 7 -13 1802.26 131.065 28
8 -7 -13 1853.29 133.752 27
8 7 -13 1795.60 160.800 16
8 7 -13 1648.10 154.081 15
8 -7 -13 2074.67 144.297 10
8 -7 -13 1859.85 127.629 19
8 7 -13 1857.67 128.906 19
8 7 -13 1935.76 123.010 20
8 -7 -13 1804.70 123.327 20
8 -7 -13 1918.92 119.375 7
8 7 -13 1947.67 138.345 8
8 -7 -12 1055.52 116.713 27
8 7 -12 1216.05 116.679 28
8 7 -12 1027.63 138.493 16
8 7 -12 1068.12 136.851 15
8 -7 -12 1382.55 127.589 10
8 -7 -12 1207.41 107.574 20
8 7 -12 1105.37 105.137 20
8 -7 -12 1126.11 109.808 19
8 7 -12 1242.40 109.751 19
8 -7 -12 1318.51 106.770 7
8 7 -12 1238.18 122.128 8
8 -7 -11 4548.87 201.598 5
8 7 -11 4464.21 199.124 28
8 -7 -11 4763.24 197.705 27
8 7 -11 5169.23 218.462 15
8 7 -11 5167.92 225.093 16
8 -7 -11 5319.88 211.123 10
8 -7 -11 4759.49 193.922 19
8 7 -11 4750.47 193.318 19
8 7 -11 4593.30 191.173 20
8 -7 -11 4530.85 192.300 20
8 -7 -11 4799.64 198.571 7
8 7 -11 4803.49 203.831 8
8 -7 -11 5094.46 209.324 8
8 -7 -10 4950.17 202.985 5
8 7 -10 4926.15 200.394 28
8 -7 -10 4758.06 198.642 27
8 7 -10 4634.04 211.640 15
8 7 -10 5007.29 220.097 16
8 -7 -10 4906.45 205.231 10
8 7 -10 4765.01 193.537 19
8 -7 -10 5085.77 191.998 17
8 7 -10 4798.32 191.291 20
8 -7 -10 5046.29 193.830 20
8 7 -10 4699.14 190.914 17
8 -7 -10 5017.59 202.787 7
8 -7 -10 5003.66 206.054 8
8 7 -10 4784.08 206.583 8
8 -7 -9 1684.33 117.260 5
8 7 -9 1895.59 129.635 15
8 7 -9 1706.49 118.094 28
8 -7 -9 1976.16 120.301 27
8 -7 -9 1617.51 116.872 10
8 7 -9 1806.76 139.692 21
8 7 -9 2028.94 112.597 20
8 -7 -9 1687.31 110.377 20
8 -7 -9 1589.40 106.374 17
8 7 -9 1748.19 109.188 17
8 -7 -9 1571.80 117.322 7
8 7 -9 1694.61 121.606 8
8 -7 -9 1915.78 120.210 8
8 -7 -8 781.129 101.590 5
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8 -7 -8 919.415 103.096 27
8 -7 -8 766.431 92.0143 10
8 -7 -8 886.532 107.434 22
8 7 -8 991.037 104.806 22
8 7 -8 768.572 88.5773 20
8 -7 -8 904.909 93.3922 20
8 -7 -8 851.763 89.1014 17
8 7 -8 931.322 88.3308 17
8 7 -8 902.806 110.881 21
8 -7 -8 849.319 97.8806 8
8 -7 -8 900.645 104.422 7
8 -7 -7 8004.77 289.785 5
8 7 -7 7653.13 290.172 15
8 -7 -7 7973.96 283.412 27
8 -7 -7 7903.68 282.673 10
8 -7 -7 7948.02 284.658 22
8 7 -7 8158.85 285.463 22
8 7 -7 7242.48 287.117 21
8 7 -7 7712.75 276.633 20
8 -7 -7 7933.70 278.310 20
8 -7 -7 7854.07 277.488 17
8 7 -7 7777.16 276.555 17
8 -7 -7 7898.42 290.773 7
8 -7 -7 8080.66 283.247 8
8 7 -6 783.530 94.7628 15
8 7 -6 901.666 107.418 16
8 -7 -6 848.412 86.3763 10
8 -7 -6 883.614 99.1256 5
8 -7 -6 834.988 95.2625 22
8 7 -6 843.371 97.1696 22
8 7 -6 759.704 86.7431 17
8 7 -6 880.495 104.612 21
8 -7 -6 831.496 88.1992 21
8 -7 -6 847.468 91.2348 17
8 7 -6 850.170 89.4042 20
8 -7 -6 847.377 89.0844 20
8 -7 -6 890.314 83.7118 8
8 -7 -6 762.868 90.9741 6
8 7 -6 1012.14 99.2406 8
8 -7 -6 750.677 103.930 7
8 7 -5 1898.55 124.153 16
8 7 -5 2135.85 118.616 15
8 -7 -5 1938.98 104.570 10
8 -7 -5 1964.37 121.526 5
8 -7 -5 1996.73 115.527 22
8 7 -5 1979.20 115.508 22
8 -7 -5 1985.76 113.427 17
8 7 -5 1992.09 113.276 17
8 7 -5 2089.36 121.495 21
8 -7 -5 1796.90 106.568 21
8 7 -5 2170.87 114.321 20
8 -7 -5 1953.20 112.936 20
8 7 -5 1937.30 117.605 8
8 -7 -5 1926.12 124.051 7
8 -7 -5 1915.24 112.913 6
8 -7 -5 1953.62 105.713 8
8 7 -4 215.517 76.9994 15
8 7 -4 193.261 88.8414 16
8 -7 -4 107.401 61.1968 10
8 -7 -4 115.627 89.5285 5
8 -7 -4 67.9483 77.1780 22
8 7 -4-22.5460 77.0819 22
8 7 -4 199.282 86.7814 21
8 -7 -4 120.128 83.0263 17
8 -7 -4 191.686 70.9716 21
8 7 -4 33.9000 80.4976 17
8 -7 -4 40.2702 64.8547 8
8 -7 -4 102.497 77.2335 6
8 7 -4 119.828 78.9333 8
8 -7 -4 117.659 91.7838 7
8 7 -3 4258.32 182.701 16
8 7 -3 4405.04 172.796 15
8 -7 -3 4164.65 160.777 10
8 -7 -3 4763.80 184.959 5
8 -7 -3 4127.90 171.367 22
8 7 -3 3964.94 170.935 22
8 7 -3 4383.59 173.423 21
8 -7 -3 4233.41 174.806 17
8 7 -3 4374.31 175.222 17
8 -7 -3 4192.26 164.912 21
8 7 -3 4022.27 174.110 8
8 -7 -3 4701.75 192.019 7
8 -7 -3 4359.55 172.364 6
8 -7 -3 4349.82 163.775 8
8 7 -2 520.863 75.5345 15
8 7 -2 758.241 92.3542 16
8 -7 -2 484.593 55.9623 10
8 -7 -2 686.594 104.583 3
8 -7 -2 558.651 94.4795 5
8 -7 -2 667.121 85.9573 22
8 7 -2 476.354 84.1798 22
8 7 -2 546.595 92.1906 17
8 7 -2 599.606 86.0045 21
8 -7 -2 478.706 72.3486 21
8 -7 -2 552.861 91.0822 17
8 -7 -2 578.322 85.0122 6
8 7 -2 595.909 81.0056 8
8 -7 -2 640.824 64.5744 8
8 7 -1 482.550 72.2954 15
8 7 -1 421.370 88.6370 16
8 -7 -1 409.769 50.2228 10
8 -7 -1 441.554 93.7537 3
8 -7 -1 426.442 81.0003 22
8 7 -1 289.028 78.7804 22
8 -7 -1 491.890 95.5739 17
8 7 -1 475.736 94.0804 17
8 -7 -1 371.012 69.1187 21
8 7 -1 398.944 81.4310 21
8 7 -1 464.928 79.4246 8
8 -7 -1 557.753 87.2709 6
8 -7 -1 586.032 58.6342 8
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8 -7 0 3278.17 143.851 22
8 7 0 3272.33 141.828 22
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8 -7 0 3292.68 130.702 21
8 -7 0 3034.98 155.881 17
8 -7 0 3376.89 162.092 7
8 -7 0 3402.07 149.150 6
8 -7 0 3417.85 123.577 8
8 7 1 5238.25 206.885 16
8 7 1 5057.15 194.431 15
8 7 1 5146.89 201.180 8
8 -7 1 5175.71 190.915 21
8 -7 1 5530.58 202.726 22
8 7 1 5487.95 202.524 22
8 7 1 5682.70 203.020 21
8 -7 1 5113.25 214.574 17
8 -7 1 5303.44 217.891 7
8 -7 1 5555.70 209.663 6
8 -7 2 2112.71 136.126 3
8 -7 2 2261.22 129.827 5
8 -7 2 2429.52 112.506 4
8 7 2 2215.57 102.856 15
8 -7 2 2017.18 101.394 21
8 -7 2 2144.51 120.209 22
8 7 2 1952.65 116.628 22
8 7 2 2275.84 121.625 21
8 7 2 2178.02 120.556 16
8 -7 2 2106.18 132.276 7
8 -7 2 2149.41 127.621 6
8 -7 3-16.1546 73.4780 4
8 -7 3 69.4783 93.7625 5
8 7 3 72.3738 54.3023 15
8 7 3 138.240 81.3915 16
8 -7 3 131.359 84.6173 22
8 7 3 123.134 86.1436 22
8 7 3 154.105 91.1118 21
8 -7 3-18.5108 63.5090 21
8 -7 3-18.3576 99.0035 6
8 -7 3 88.0265 93.4535 7
8 7 3 4.91979 75.9450 6
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8 -7 4 1486.94 110.824 22
8 7 4 1603.57 112.438 22
8 -7 4 1436.29 88.0301 21
8 -7 4 1488.82 124.604 6
8 -7 4 1497.53 115.305 7
8 7 4 1402.81 98.8899 6
8 7 4 1711.73 104.561 16
8 -7 4 1600.22 98.6028 4
8 -7 4 1495.84 115.706 5
8 -7 5 1604.81 89.5656 21
8 7 5 1310.37 112.777 22
8 7 5 1424.15 114.292 21
8 -7 5 1323.92 124.991 6
8 -7 5 1413.07 115.024 7
8 7 5 1461.49 97.3007 6
8 7 5 1286.60 100.393 16
8 -7 5 1625.20 100.156 4
8 -7 5 1416.19 117.259 5
8 -7 6 154.442 80.7228 4
8 -7 6 238.555 97.2882 5
8 7 6 204.250 81.0751 16
8 7 6 198.957 98.0283 21
8 -7 6 193.969 69.4325 21
8 -7 6 92.7020 112.343 6
8 -7 6 332.249 92.4757 7
8 7 6 153.006 76.7489 6
8 7 7 623.726 84.3609 6
8 -7 7 851.865 95.1172 7
8 -7 7 708.217 124.001 6
8 -7 7 714.488 89.5136 4
8 -7 7 670.435 103.438 5
8 7 7 650.849 106.048 34
8 -7 7 567.216 105.617 34
8 7 7 642.516 107.276 21
8 -7 7 728.274 78.1883 21
8 7 7 664.417 87.0302 16
8 -7 8 1916.45 113.224 4
8 -7 8 2034.35 128.964 5
8 -7 8 1682.81 133.147 34
8 7 8 1964.99 132.967 34
8 -7 8 1883.95 103.154 21
8 7 8 1777.35 131.100 21
8 7 8 1885.60 112.273 16
8 -7 8 1836.32 112.694 7
8 7 8 1902.24 107.889 6
8 7 9 610.731 82.0834 6
8 -7 9 652.744 84.9899 7
8 -7 9 964.330 95.7649 4
8 -7 9 739.681 105.441 5
8 7 9 715.516 114.539 34
8 -7 9 822.196 119.348 34
8 7 9 686.776 120.721 21
8 -7 9 798.444 83.1279 21
8 7 9 725.790 87.2768 16
8 7 10-26.2058 70.0507 6
8 -7 10-49.4110 90.7766 4
8 -7 10-20.5370 92.3072 5
8 7 10 6.49637 110.843 34
8 -7 10-132.367 113.671 34
8 7 10-139.018 113.701 21
8 -7 10-30.8126 74.1298 21
8 7 10 86.9110 71.0639 16
8 -7 11 433.334 93.6744 4
8 -7 11 434.222 95.2277 5
8 7 11 378.874 119.162 21
8 7 11 376.428 115.110 34
8 -7 11 427.470 121.069 34
8 -7 11 407.582 77.7043 21
8 7 11 400.784 72.9061 6
8 -7 11 691.176 131.988 6
8 -7 12 774.824 98.3550 4
8 -7 12 748.386 100.518 5
8 7 12 685.972 122.125 21
8 7 12 623.911 123.034 34
8 -7 12 660.205 129.587 34
8 -7 12 893.978 80.2322 21
8 -7 12 917.226 130.460 6
8 -7 13 319.149 90.5218 4
8 -7 13 211.619 81.9839 5
8 7 13 191.951 115.591 21
8 7 13 252.397 118.866 34
8 -7 13 153.795 119.552 34
8 -7 13 307.862 72.7657 21
8 -7 13 3.75086 119.081 6
8 -7 14-121.755 84.9857 4
8 7 14 82.0649 110.811 21
8 7 14 19.2402 113.283 34
8 -7 14 110.970 113.049 34
8 -7 14 103.344 66.9949 21
8 -7 14-97.4389 122.870 6
8 -7 15 374.780 84.9734 4
8 7 15 545.994 114.723 21
8 -7 15 370.075 70.6109 21
8 -7 15 409.406 116.696 6
8 7 15 474.239 117.496 34
8 -7 15 384.077 117.944 34
8 7 16-11.6596 100.616 34
8 -7 16-159.719 101.556 34
8 -7 16 56.6296 103.783 6
8 -7 16 54.0087 78.3650 4
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8 -7 17-81.9460 95.7043 6
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8 -7 18 7.38653 77.6655 6
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8 -8 -24 359.732 95.8829 23
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8 -8 -24 507.973 98.2386 19
8 -8 -24 381.957 100.159 8
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8 -8 -22 1088.28 122.710 23
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8 -8 -21 88.5988 91.6483 35
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8 -8 -21 304.617 116.493 23
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8 8 -20 410.003 117.925 19
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8 8 -19 2287.58 151.986 28
8 -8 -19 2171.01 168.423 10
8 8 -19 2446.61 150.796 23
8 -8 -19 1938.51 147.381 23
8 -8 -19 1918.19 146.340 19
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8 11 -14 2646.85 160.708 8
8 -11 -13 1625.39 132.253 27
8 11 -13 1439.37 170.426 16
8 -11 -13 1739.26 151.409 10
8 11 -13 1715.93 115.244 19
8 11 -13 1529.47 111.029 20
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8 -11 -13 1457.33 111.246 20
8 -11 -13 1390.74 147.786 8
8 11 -13 1449.61 134.875 8
8 -11 -13 1770.55 124.691 7
8 -11 -12 275.759 107.514 27
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8 -11 -12 294.465 122.922 10
8 11 -12 282.642 87.5170 20
8 -11 -12 245.039 89.0031 20
8 -11 -12 379.887 86.1717 17
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8 -11 -11 149.393 106.735 5
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8 -11 -11 266.119 81.4758 17
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8 -11 -10 6856.16 247.796 17
8 -11 -10 7059.39 271.944 7
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8 -11 -7 3236.78 146.350 17
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8 -11 -7 3418.41 163.350 10
8 -11 -6 2351.97 136.235 3
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8 -11 -5 486.047 106.721 5
8 -11 -5 525.219 85.8941 10
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8 -11 -5 636.516 86.6136 6
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8 -11 -4 493.298 104.798 5
8 -11 -4 525.129 79.7917 10
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8 -11 -4 332.829 79.4732 22
8 11 -4 421.875 82.7257 22
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8 -11 -3 439.867 68.2696 21
8 -11 -3 295.878 115.845 7
8 -11 -3 412.361 69.0284 8
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8 -11 -3 472.346 89.9829 6
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8 11 -2 1823.87 139.562 16
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8 -11 1 164.652 109.525 7
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8 -11 3-39.6992 120.605 3
8 -11 3-91.6272 79.4345 22
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8 -11 3 1.50230 53.0095 21
8 -11 3 173.854 109.332 6
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8 -11 5 235.841 114.911 5
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8 11 6-90.0211 86.7096 22
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8 -11 10 123.091 126.870 6
8 -11 10 132.400 109.079 5
8 11 10-152.572 100.557 16
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8 -11 11-71.7138 112.124 5
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8 11 12 528.803 112.986 21
8 -11 13-16.2463 93.3339 4
8 -11 13 97.4580 96.8708 5
8 11 13-57.9685 77.6190 16
8 11 13 162.587 105.947 21
8 11 14 300.353 106.830 21
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8 11 15-84.7099 99.3023 21
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8 -12 -22 625.910 83.9270 19
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8 12 1 342.897 86.4023 21
8 -12 1 241.264 57.9348 21
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9 -13 -17 48.0088 82.8122 17
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9 13 -16 2101.66 198.338 16
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9 -13 -16 1973.66 114.777 17
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9 -13 -15 363.534 124.827 27
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10 -16 8-50.8556 91.0765 6
10 16 8 101.305 85.3726 16
10 -16 9 246.065 93.6683 5
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10 -16 9 271.845 90.3508 6
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10 -17 1 539.309 96.0993 6
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10 -17 2 33.0845 127.799 5
10 17 2 65.5816 84.6920 21
10 -17 2 2.76619 93.1981 6
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10 -17 3 236.541 125.409 5
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10 -17 3 47.6241 92.9616 6
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10 -17 4 148.996 124.992 5
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10 -17 4 289.037 107.395 7
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10 -17 5 284.065 97.9064 7
10 -17 5 296.432 96.2781 6
10 17 5 224.661 107.025 16
10 -17 6-111.963 118.354 5
10 17 6-7.86874 78.3859 21
10 -17 6 135.402 89.5878 6
10 17 6 22.8114 104.550 16
10 -17 7 39.0783 104.942 5
10 17 7 161.015 74.7420 21
10 -17 7 86.2214 88.4688 6
10 17 7 220.287 93.6032 16
10 -17 8 261.786 96.3720 5
10 17 8 120.015 68.9647 21
10 -17 8 43.8844 85.9758 6
10 17 8 151.790 85.1014 16
10 -17 9 33.1715 85.5044 5
10 -17 9 97.9321 80.6307 6
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10 -18 -18 70.5636 92.7366 10
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10 -18 -17 52.9641 101.577 10
10 18 -16 544.109 117.501 16
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10 -18 -16 642.452 110.279 8
10 -18 -16 519.691 107.953 10
10 18 -15 530.592 128.081 16
10 -18 -15 512.879 109.031 8
10 -18 -15 580.196 117.269 10
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10 -18 -14 24.6293 88.9170 7
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10 -18 -12 1259.66 136.396 7
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10 -18 -9 383.031 98.7451 5
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10 -18 -9 276.506 102.522 10
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10 -18 -8 259.881 111.527 5
10 -18 -8 399.965 137.571 7
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10 -18 -7 21.1933 108.831 5
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10 -18 -7 57.6966 95.7892 10
10 -18 -6 602.013 117.015 5
10 -18 -6 292.510 141.403 7
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10 -18 -5 510.961 129.911 5
10 -18 -5 496.638 142.636 7
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10 -18 -4 385.711 125.026 5
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10 -18 1 101.274 84.8761 6
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10 -18 2 578.524 127.371 5
10 18 2 421.362 86.4976 21
10 -18 2 693.672 91.2632 6
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10 -18 3 314.301 128.133 5
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10 18 3 124.966 124.866 16
10 -18 4 73.0955 117.361 5
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10 18 5-76.7194 71.8475 21
10 -18 5-4.08145 86.8821 7
10 -18 5 20.3910 81.3343 6
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10 -18 6 221.103 86.9896 6
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10 -18 7-110.776 100.177 5
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10 -18 7 87.5758 81.1054 6
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10 -19 -8 127.153 96.0590 5
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10 19 -6 336.061 140.948 15
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10 -19 2 74.5338 74.6185 6
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10 -19 2-64.3741 115.126 5
10 19 3-183.555 81.9890 15
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10 -19 3-61.8127 80.0776 6
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10 19 4 239.678 110.070 16
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10 -19 4 251.754 101.741 7
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10 19 5-68.1564 101.718 16
10 -19 5-18.2319 74.9483 6
10 -19 5-104.973 105.829 5
10 -19 6 80.6952 72.3824 6
10 19 6-10.5019 90.1187 16
10 -19 7 28.1297 69.4210 6
10 19 7 73.4050 86.4778 16
10 -19 8 265.698 85.4235 5
10 20 -16 447.785 113.826 15
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10 -20 -11 102.620 79.9240 8
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10 -20 -2 170.010 134.197 7
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10 -20 -1 176.222 127.799 7
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10 -20 4 74.0472 84.2758 7
10 20 5-53.9895 93.4890 16
10 -20 5 23.8965 63.5618 6
10 -20 5 86.5851 96.1555 5
10 -20 6 217.828 94.3326 5
10 20 6 444.214 90.6316 16
10 21 -15 79.7151 105.632 15
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10 -21 -9 40.8693 84.8819 10
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10 21 -7 206.642 132.589 15
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10 -21 -7 296.676 121.013 7
10 -21 -7 66.7115 86.3114 5
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10 -21 -6 131.492 126.865 7
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10 -21 -4 376.099 101.892 5
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10 -21 -3 85.4517 102.170 5
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10 -21 -2-56.8651 98.2555 5
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10 21 0 330.267 102.624 15
10 -21 0 113.108 109.137 7
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10 -21 1-46.3170 103.365 7
10 -21 1 64.1396 102.555 5
10 21 2-157.955 83.9794 15
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10 -21 2-34.6100 98.5038 7
10 -21 2-22.3051 97.4991 5
10 21 3-77.4688 101.117 16
10 -21 3-31.5437 91.0586 7
10 -21 3-7.21333 96.0352 5
10 -21 4 111.286 93.2097 5
10 21 4 181.895 94.4660 16
10 -21 5 92.7729 88.0988 5
10 21 5-57.4005 89.0711 16
10 22 -12 3.91119 96.4840 16
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10 -22 -11-132.230 97.0920 7
10 -22 -11 53.5043 83.5916 10
10 22 -10 160.994 106.023 16
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10 -22 -10 31.0646 94.3331 7
10 -22 -10 80.3845 76.7582 10
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10 -22 -9 229.461 108.293 7
10 -22 -9 23.7132 76.5187 10
10 -22 -8 195.100 106.285 7
10 22 -8-10.3296 116.916 15
10 22 -8 120.085 115.643 16
10 -22 -7-70.1855 116.354 7
10 22 -7 40.7595 119.146 15
10 22 -7 210.587 121.301 16
10 -22 -6-11.8764 80.9430 5
10 -22 -6 102.021 115.480 7
10 22 -6-169.623 112.195 15
10 22 -6 9.41754 115.141 16
10 -22 -5 34.5820 85.8456 5
10 -22 -5 25.6715 115.596 7
10 22 -5 43.7173 109.522 15
10 22 -5 244.165 119.558 16
10 -22 -4 270.433 85.8824 5
10 22 -4 168.974 116.115 15
10 22 -4 242.022 119.465 16
10 -22 -3-104.086 86.4087 5
10 22 -3 261.841 106.961 15
10 22 -3 77.9199 118.078 16
10 -22 -2 34.3029 89.3553 5
10 -22 -2 24.5801 113.729 7
10 22 -2-73.0556 104.060 15
10 22 -2 134.300 115.192 16
10 -22 -1 177.262 93.2251 5
10 -22 -1 204.157 109.592 7
10 22 -1 198.992 99.0701 15
10 22 -1 156.531 115.322 16
10 -22 0 73.0496 93.6348 5
10 -22 0 4.51372 98.9703 7
10 22 0 72.2682 89.3452 15
10 -22 1-175.848 93.1308 5
10 -22 1-25.4560 92.9921 7
10 22 1-14.0761 81.6193 15
10 -22 2 13.4973 87.0696 5
10 -22 2 230.884 89.1322 7
10 22 2 133.752 100.287 16
10 -22 3 137.928 88.1810 5
10 22 3 72.2569 89.5014 16
10 -22 4-31.5862 82.0787 5
10 22 4 111.022 85.6235 16
10 -23 -10 467.009 93.4384 7
10 23 -10 278.561 98.9018 16
10 23 -10 107.644 105.316 15
10 -23 -9 179.208 94.8628 7
10 23 -9 64.6397 97.9622 16
10 23 -9 66.3068 104.459 15
10 -23 -8-4.46088 96.5149 7
10 23 -8-142.518 110.049 15
10 23 -8 83.2855 104.143 16
10 -23 -7 515.249 108.139 7
10 23 -7 320.509 112.400 15
10 23 -7 221.141 108.105 16
10 -23 -6-89.0749 105.642 7
10 23 -6 88.1064 101.471 15
10 23 -6-154.560 113.658 16
10 -23 -5 35.6747 71.7358 5
10 -23 -5 18.8751 101.777 7
10 23 -5-104.015 105.138 15
10 23 -5-47.3654 109.742 16
10 -23 -4 140.832 76.5723 5
10 23 -4-39.3584 103.082 15
10 23 -4 4.28114 107.327 16
10 -23 -3 339.855 82.7651 5
10 -23 -3 291.029 106.878 7
10 23 -3 336.006 99.6797 15
10 23 -3 245.139 114.545 16
10 -23 -2 9.12057 78.5125 5
10 -23 -2 17.9855 98.0309 7
10 23 -2 7.99948 96.2510 15
10 23 -2 4.13881 106.302 16
10 -23 -1 52.5688 82.5623 5
10 -23 -1 107.875 95.4088 7
10 23 -1 60.4359 87.3087 15
10 23 -1-120.585 101.912 16
10 -23 0 182.879 84.5614 5
10 -23 0 208.147 92.4575 7
10 23 0 45.8787 84.3323 15
10 -23 1 253.071 80.4085 5
10 -23 1 144.667 83.7013 7
10 -23 2 57.4736 79.3163 5
10 -24 -8 104.456 87.8376 7
10 24 -8-3.69347 92.0692 16
10 24 -8 99.0048 95.4300 15
10 -24 -7 87.2853 91.6715 7
10 24 -7 154.431 95.8213 15
10 24 -7 37.9939 95.8994 16
10 -24 -6-25.4349 89.7387 7
10 24 -6 194.728 98.5299 15
10 24 -6 73.3346 96.0301 16
10 -24 -5 111.026 95.6816 7
10 24 -5 152.892 96.6452 15
10 24 -5 174.784 97.8018 16
10 24 -4 96.1430 92.5499 15
10 24 -4-143.402 100.778 16
10 -24 -3-150.075 93.6443 7
10 24 -3-69.3781 88.8338 15
10 24 -3 7.66713 95.2315 16
10 -24 -2-8.08933 90.3544 7
10 24 -2 75.2172 94.2751 16
10 -24 -1 100.456 87.7511 7
10 24 -1 244.904 92.2324 16
11 0 -23 12.8044 90.6380 20
11 0 -23-56.4651 82.2154 17
11 0 -23-159.257 80.0672 8
11 0 -22-67.6555 102.019 20
11 0 -22-5.41029 95.5632 17
11 0 -22 17.3200 88.9062 8
11 0 -21 1915.60 132.269 20
11 0 -21 1813.93 128.158 17
11 0 -21 1798.27 128.733 8
11 0 -20 81.4439 118.569 20
11 0 -20-106.353 110.138 17
11 0 -20 65.5423 112.970 8
11 0 -19 299.270 124.816 20
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11 0 -19 471.196 126.079 8
11 0 -18-68.0033 126.515 20
11 0 -18 134.478 121.582 17
11 0 -18 189.577 122.479 8
11 0 -17 2064.21 158.568 20
11 0 -17 1939.78 152.271 17
11 0 -17 2204.47 157.617 8
11 0 -16-38.1065 132.080 20
11 0 -16-217.419 131.299 17
11 0 -15 737.019 135.962 17
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11 0 -14 189.481 132.899 17
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11 0 -13 1114.52 144.132 17
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11 0 -11 4346.24 224.443 17
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11 0 -11 4881.64 219.197 8
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11 0 -9 1190.43 175.615 22
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11 0 -8-63.3170 154.746 22
11 0 -8 73.5482 100.620 16
11 0 -8 67.6589 138.066 17
11 0 -8 139.356 107.503 8
11 0 -7 1762.10 177.210 22
11 0 -7 1670.33 125.245 16
11 0 -7 1661.98 163.051 17
11 0 -7 1665.42 131.174 8
11 0 -6 86.1100 144.888 22
11 0 -6 118.104 97.9339 16
11 0 -6 145.010 148.080 17
11 0 -6 193.665 97.7763 8
11 0 -5 415.185 146.077 22
11 0 -5 487.338 96.1808 16
11 0 -5 150.926 146.982 17
11 0 -5 536.317 97.4438 8
11 0 -4 34.9291 139.526 22
11 0 -4-71.7831 89.6201 16
11 0 -4-78.7400 155.830 17
11 0 -4 73.9963 128.394 21
11 0 -4-83.0493 90.7415 8
11 0 -3 1096.00 155.666 22
11 0 -3 1194.60 95.5252 16
11 0 -3 1306.81 175.512 17
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14 -5 -3 1063.15 116.296 22
14 5 -3 993.627 112.442 22
14 5 -2 100.589 103.427 21
14 -5 -2 74.0132 95.3603 22
14 5 -2-30.5512 96.0550 22
14 5 -1-33.8063 97.9284 21
14 -5 -1 126.414 93.4757 22
14 5 -1-75.6616 90.9245 22
14 -6 -11 70.3475 87.6365 17
14 6 -11-5.96304 91.0910 17
14 6 -4-74.7118 109.717 21
14 6 -3 143.971 104.208 21
14 -6 -3 109.971 93.6451 22
14 6 -3 172.430 93.6616 22
14 6 -2 90.7916 98.2315 21
14 -6 -2 11.7378 90.2953 22
14 6 -2-34.7999 93.3907 22
14 6 -1 338.596 97.5757 21
14 7 -4 408.674 103.800 21
14 7 -3 362.697 106.639 21
14 7 -2 194.540 100.329 21
14 8 -4 18.4359 96.9505 21
0 0 0 0.00 0.00 0
TITL jmwrxpyr2_autored_smartabs in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 0.71073 6.107390 14.224886 12.062245 90.0000 103.5976 90.0000
ZERR 3.00 0.000088 0.000278 0.000191 0.0000 0.0015 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O Se
UNIT 39.00 27.00 6.00 3.00 3.00
REM CrysAlisPro recorded range (K): Min=99.9; max=100.2; aver:100.1
TEMP -173
SIZE 0.05 0.15 0.48
TREF
HKLF 4
END
;
_shelx_hkl_checksum 92658
_shelx_res_file
;
TITL shelxt_a.res in P2(1)/n
shelx.res
created by SHELXL-2018/3 at 15:47:43 on 01-Aug-2022
CELL 0.71073 6.1087 14.2241 12.0630 90.000 103.594 90.000
ZERR 4.00 0.0001 0.0002 0.0002 0.000 0.001 0.000
LATT 1
SYMM 1/2 - X, 1/2 + Y, 1/2 - Z
SFAC C H N O SE
UNIT 48 32 8 4 4
MERG 2
FMAP 2
PLAN 20
ACTA
BOND $H
CONF
L.S. 10
WGHT 0.031700 0.136300
FVAR 2.63960
C1 1 0.262487 0.376550 0.821956 11.00000 0.01388 0.01476 =
0.01338 -0.00112 0.00657 -0.00130
C2 1 0.229871 0.386095 0.704300 11.00000 0.01445 0.01599 =
0.01307 -0.00028 0.00561 0.00038
C3 1 0.045979 0.435265 0.640090 11.00000 0.01852 0.01890 =
0.01656 0.00089 0.00498 0.00339
AFIX 43
H3 2 0.024785 0.439826 0.561371 11.00000 -1.20000
AFIX 0
C4 1 -0.105164 0.477339 0.694285 11.00000 0.01893 0.01833 =
0.02260 0.00031 0.00681 0.00408
AFIX 43
H4 2 -0.227956 0.510676 0.652367 11.00000 -1.20000
AFIX 0
C5 1 -0.071142 0.469150 0.812427 11.00000 0.01884 0.01735 =
0.02348 -0.00171 0.01054 0.00215
AFIX 43
H5 2 -0.171888 0.497917 0.848747 11.00000 -1.20000
AFIX 0
C6 1 0.110034 0.418939 0.877194 11.00000 0.01762 0.01798 =
0.01720 -0.00212 0.00939 0.00016
AFIX 43
H6 2 0.129605 0.413606 0.955755 11.00000 -1.20000
AFIX 0
C7 1 0.394251 0.340907 0.649743 11.00000 0.01411 0.01926 =
0.01015 -0.00046 0.00421 0.00110
C8 1 0.729471 0.241398 0.703288 11.00000 0.01216 0.01593 =
0.00940 -0.00053 0.00477 -0.00061
C9 1 0.769090 0.235880 0.593166 11.00000 0.01554 0.02319 =
0.01025 0.00085 0.00613 0.00377
AFIX 43
H9 2 0.674954 0.268736 0.534047 11.00000 -1.20000
AFIX 0
C10 1 1.079232 0.138753 0.654172 11.00000 0.01507 0.01815 =
0.01494 0.00007 0.00587 0.00194
AFIX 43
H10 2 1.197223 0.104522 0.637531 11.00000 -1.20000
AFIX 0
C11 1 1.053143 0.141000 0.765423 11.00000 0.01569 0.01818 =
0.01361 0.00163 0.00384 0.00178
AFIX 43
H11 2 1.152740 0.108503 0.822798 11.00000 -1.20000
AFIX 0
C12 1 0.877330 0.192108 0.790257 11.00000 0.01507 0.01793 =
0.01033 0.00064 0.00445 0.00031
AFIX 43
H12 2 0.857647 0.193657 0.864376 11.00000 -1.20000
AFIX 0
N1 3 0.552514 0.293343 0.728544 11.00000 0.01263 0.01891 =
0.00877 -0.00021 0.00457 0.00072
N2 3 0.937767 0.184912 0.570664 11.00000 0.01594 0.02179 =
0.01158 0.00052 0.00685 0.00286
O1 4 0.384638 0.346966 0.546590 11.00000 0.02216 0.03377 =
0.00945 0.00144 0.00474 0.00891
SE1 5 0.516657 0.300545 0.887142 11.00000 0.01163 0.01794 =
0.00946 -0.00106 0.00507 -0.00148
HKLF 4
REM shelxt_a.res in P2(1)/n
REM wR2 = 0.0724, GooF = S = 1.001, Restrained GooF = 1.001 for all data
REM R1 = 0.0308 for 9929 Fo > 4sig(Fo) and 0.0594 for all 14308 data
REM 145 parameters refined using 0 restraints
END
WGHT 0.0316 0.1363
REM Highest difference peak 1.252, deepest hole -0.611, 1-sigma level 0.106
Q1 1 0.5550 0.2757 0.9205 11.00000 0.05 1.25
Q2 1 -0.0180 0.4654 0.6724 11.00000 0.05 0.71
Q3 1 0.3172 0.3618 0.6794 11.00000 0.05 0.67
Q4 1 0.1873 0.3996 0.8558 11.00000 0.05 0.66
Q5 1 0.5253 0.2484 0.8950 11.00000 0.05 0.65
Q6 1 0.7973 0.2142 0.7519 11.00000 0.05 0.64
Q7 1 0.5170 0.3536 0.8848 11.00000 0.05 0.63
Q8 1 0.2459 0.3770 0.7616 11.00000 0.05 0.63
Q9 1 0.0181 0.4386 0.8437 11.00000 0.05 0.63
Q10 1 0.7773 0.2557 0.6603 11.00000 0.05 0.62
Q11 1 1.0637 0.1392 0.7069 11.00000 0.05 0.59
Q12 1 0.1372 0.4073 0.6660 11.00000 0.05 0.58
Q13 1 0.8467 0.2121 0.5777 11.00000 0.05 0.54
Q14 1 0.4674 0.3032 0.6843 11.00000 0.05 0.53
Q15 1 -0.0851 0.4821 0.7472 11.00000 0.05 0.53
Q16 1 0.4985 0.2839 0.8650 11.00000 0.05 0.51
Q17 1 0.7469 0.2314 0.6472 11.00000 0.05 0.51
Q18 1 0.9665 0.1659 0.7774 11.00000 0.05 0.49
Q19 1 1.0015 0.1616 0.6082 11.00000 0.05 0.48
Q20 1 0.4124 0.3045 0.8533 11.00000 0.05 0.45
;
_shelx_res_checksum 42575
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.26249(10) 0.37655(4) 0.82196(5) 0.01345(8) Uani d 1 . .
C C2 0.22987(10) 0.38609(5) 0.70430(5) 0.01411(8) Uani d 1 . .
C C3 0.04598(12) 0.43527(5) 0.64009(6) 0.01785(10) Uani d 1 . .
H H3 0.024785 0.439826 0.561371 0.021 Uiso calc 1 . .
C C4 -0.10516(12) 0.47734(5) 0.69429(7) 0.01963(11) Uani d 1 . .
H H4 -0.227956 0.510676 0.652367 0.024 Uiso calc 1 . .
C C5 -0.07114(12) 0.46915(5) 0.81243(7) 0.01897(11) Uani d 1 . .
H H5 -0.171888 0.497917 0.848747 0.023 Uiso calc 1 . .
C C6 0.11003(11) 0.41894(5) 0.87719(6) 0.01672(9) Uani d 1 . .
H H6 0.129605 0.413606 0.955755 0.020 Uiso calc 1 . .
C C7 0.39425(10) 0.34091(5) 0.64974(5) 0.01428(8) Uani d 1 . .
C C8 0.72947(9) 0.24140(4) 0.70329(5) 0.01212(7) Uani d 1 . .
C C9 0.76909(10) 0.23588(5) 0.59317(5) 0.01581(9) Uani d 1 . .
H H9 0.674954 0.268736 0.534047 0.019 Uiso calc 1 . .
C C10 1.07923(10) 0.13875(5) 0.65417(6) 0.01567(9) Uani d 1 . .
H H10 1.197223 0.104522 0.637531 0.019 Uiso calc 1 . .
C C11 1.05314(11) 0.14100(5) 0.76542(6) 0.01576(9) Uani d 1 . .
H H11 1.152740 0.108503 0.822798 0.019 Uiso calc 1 . .
C C12 0.87733(10) 0.19211(5) 0.79026(5) 0.01420(8) Uani d 1 . .
H H12 0.857647 0.193657 0.864376 0.017 Uiso calc 1 . .
N N1 0.55251(9) 0.29334(4) 0.72854(4) 0.01310(7) Uani d 1 . .
N N2 0.93777(10) 0.18491(4) 0.57066(5) 0.01584(8) Uani d 1 . .
O O1 0.38464(10) 0.34697(5) 0.54659(4) 0.02162(10) Uani d 1 . .
Se Se1 0.51666(2) 0.30054(2) 0.88714(2) 0.012580(10) Uani d 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
C1 0.01388(18) 0.0148(2) 0.01338(19) -0.00130(15) 0.00657(15) -0.00112(15)
C2 0.01445(18) 0.0160(2) 0.01307(19) 0.00038(16) 0.00561(15) -0.00028(16)
C3 0.0185(2) 0.0189(3) 0.0166(2) 0.00339(19) 0.00498(18) 0.00089(19)
C4 0.0189(2) 0.0183(3) 0.0226(3) 0.00408(19) 0.0068(2) 0.0003(2)
C5 0.0188(2) 0.0173(3) 0.0235(3) 0.00215(19) 0.0105(2) -0.0017(2)
C6 0.0176(2) 0.0180(2) 0.0172(2) 0.00016(18) 0.00939(18) -0.00212(18)
C7 0.01411(18) 0.0193(2) 0.01015(17) 0.00110(16) 0.00421(14) -0.00046(16)
C8 0.01216(17) 0.0159(2) 0.00940(16) -0.00061(14) 0.00477(13) -0.00053(14)
C9 0.0155(2) 0.0232(3) 0.01025(18) 0.00377(18) 0.00613(15) 0.00085(17)
C10 0.0151(2) 0.0182(2) 0.0149(2) 0.00194(17) 0.00587(16) 0.00007(18)
C11 0.0157(2) 0.0182(2) 0.0136(2) 0.00178(17) 0.00384(16) 0.00163(17)
C12 0.01507(19) 0.0179(2) 0.01033(17) 0.00031(16) 0.00445(14) 0.00064(15)
N1 0.01263(15) 0.0189(2) 0.00877(14) 0.00072(13) 0.00457(11) -0.00021(13)
N2 0.01594(18) 0.0218(2) 0.01158(17) 0.00286(15) 0.00685(14) 0.00052(15)
O1 0.0222(2) 0.0338(3) 0.00945(15) 0.00891(19) 0.00474(14) 0.00144(17)
Se1 0.01163(2) 0.01794(3) 0.00946(2) -0.00148(2) 0.005070(10) -0.00106(2)
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'
Se Se -0.0929 2.2259 '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
C2 C1 C6 . . 119.37(6) ?
C2 C1 Se1 . . 112.57(4) y
C6 C1 Se1 . . 128.04(5) y
C1 C2 C3 . . 121.26(6) ?
C1 C2 C7 . . 117.65(5) y
C3 C2 C7 . . 121.09(6) ?
C4 C3 C2 . . 119.59(7) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C5 . . 119.31(7) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C6 C5 C4 . . 121.58(6) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C5 C6 C1 . . 118.88(6) ?
C5 C6 H6 . . 120.6 ?
C1 C6 H6 . . 120.6 ?
O1 C7 N1 . . 126.47(6) ?
O1 C7 C2 . . 122.98(6) ?
N1 C7 C2 . . 110.55(5) y
N1 C8 C12 . . 119.72(5) ?
N1 C8 C9 . . 123.19(5) ?
C12 C8 C9 . . 117.09(5) ?
N2 C9 C8 . . 122.20(6) ?
N2 C9 H9 . . 118.9 ?
C8 C9 H9 . . 118.9 ?
N2 C10 C11 . . 121.12(6) ?
N2 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C12 C11 C10 . . 119.44(6) ?
C12 C11 H11 . . 120.3 ?
C10 C11 H11 . . 120.3 ?
C11 C12 C8 . . 119.76(5) ?
C11 C12 H12 . . 120.1 ?
C8 C12 H12 . . 120.1 ?
C7 N1 C8 . . 124.50(5) y
C7 N1 Se1 . . 115.23(4) y
C8 N1 Se1 . . 120.27(4) y
C10 N2 C9 . . 120.38(5) y
C1 Se1 N1 . . 83.97(2) ?
C1 Se1 N2 . 4_566 90.65(2) y
N1 Se1 N2 . 4_566 174.44(2) y
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 C2 . 1.3927(9) y
C1 C6 . 1.4023(8) ?
C1 Se1 . 1.9037(6) y
C2 C3 . 1.3936(9) ?
C2 C7 . 1.4715(8) y
C3 C4 . 1.3863(10) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.3959(11) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.3925(10) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 O1 . 1.2349(8) y
C7 N1 . 1.3653(8) y
C8 N1 . 1.4007(7) y
C8 C12 . 1.4009(9) ?
C8 C9 . 1.4073(8) y
C9 N2 . 1.3388(8) y
C9 H9 . 0.9300 ?
C10 N2 . 1.3354(9) y
C10 C11 . 1.3885(9) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.3867(9) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
N1 Se1 . 1.9788(5) y
Se1 N2 4_566 2.3831(6) y
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
C6 C1 C2 C3 . . . . -1.39(10) ?
Se1 C1 C2 C3 . . . . 176.78(5) ?
C6 C1 C2 C7 . . . . 179.72(6) ?
Se1 C1 C2 C7 . . . . -2.11(7) ?
C1 C2 C3 C4 . . . . 1.42(11) ?
C7 C2 C3 C4 . . . . -179.73(7) ?
C2 C3 C4 C5 . . . . -0.42(11) ?
C3 C4 C5 C6 . . . . -0.60(12) ?
C4 C5 C6 C1 . . . . 0.63(11) ?
C2 C1 C6 C5 . . . . 0.36(10) ?
Se1 C1 C6 C5 . . . . -177.50(5) ?
C1 C2 C7 O1 . . . . -178.07(7) ?
C3 C2 C7 O1 . . . . 3.03(11) ?
C1 C2 C7 N1 . . . . 1.84(8) ?
C3 C2 C7 N1 . . . . -177.05(6) ?
N1 C8 C9 N2 . . . . -179.21(6) ?
C12 C8 C9 N2 . . . . 1.01(10) ?
N2 C10 C11 C12 . . . . -0.06(11) ?
C10 C11 C12 C8 . . . . -0.52(10) ?
N1 C8 C12 C11 . . . . -179.72(6) ?
C9 C8 C12 C11 . . . . 0.06(9) ?
O1 C7 N1 C8 . . . . -1.40(11) ?
C2 C7 N1 C8 . . . . 178.69(6) ?
O1 C7 N1 Se1 . . . . 179.21(6) ?
C2 C7 N1 Se1 . . . . -0.70(7) ?
C12 C8 N1 C7 . . . . -177.43(6) ?
C9 C8 N1 C7 . . . . 2.81(10) ?
C12 C8 N1 Se1 . . . . 1.93(8) ?
C9 C8 N1 Se1 . . . . -177.84(5) ?
C11 C10 N2 C9 . . . . 1.12(11) ?
C8 C9 N2 C10 . . . . -1.62(11) ?