#------------------------------------------------------------------------------
#$Date: 2024-10-31 05:00:46 +0200 (Thu, 31 Oct 2024) $
#$Revision: 295690 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312684.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_2312684
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 'C13 H11 N2 O Se +, C7 H7 O3 S -, 3H2 O'
_chemical_formula_moiety 'C13 H11 N2 O Se +, C7 H7 O3 S -, 3(H2 O)'
_chemical_formula_sum 'C20 H24 N2 O7 S Se'
_chemical_formula_weight 515.43
_chemical_name_systematic
;
1-Methyl-3-(3-oxo-2,3-dihydro-1,2-benzoselenazol-2-yl)pyridin-1-ium
toluenesulfonate trihydrate
;
_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
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 70.426(3)
_cell_angle_beta 83.774(3)
_cell_angle_gamma 83.585(3)
_cell_formula_units_Z 2
_cell_length_a 6.9412(3)
_cell_length_b 12.1279(4)
_cell_length_c 13.5994(3)
_cell_measurement_reflns_used 5181
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 75.1600
_cell_measurement_theta_min 3.4520
_cell_volume 1068.83(7)
_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 100.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_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 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0636
_diffrn_reflns_av_unetI/netI 0.0629
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 15253
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.111
_diffrn_reflns_theta_min 3.459
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 3.697
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.66762
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.602
_exptl_crystal_description rod
_exptl_crystal_F_000 528
_exptl_crystal_size_max 0.212
_exptl_crystal_size_mid 0.031
_exptl_crystal_size_min 0.030
_refine_diff_density_max 0.893
_refine_diff_density_min -0.658
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.058
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 306
_refine_ls_number_reflns 4435
_refine_ls_number_restraints 6
_refine_ls_restrained_S_all 1.057
_refine_ls_R_factor_all 0.0508
_refine_ls_R_factor_gt 0.0413
_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^)+(0.0467P)^2^+0.8165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0994
_refine_ls_wR_factor_ref 0.1037
_reflns_number_gt 3777
_reflns_number_total 4435
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file qz3002.cif
_cod_data_source_block 2-Metosylate
_cod_database_code 2312684
_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
;
-8 -7 -6 2.58431 19.6368 26
-8 -7 -6 49.7327 15.9664 27
-8 -7 -6 17.7886 12.4968 4
-8 -7 -5 424.555 39.2063 26
-8 -7 -5 440.352 37.1256 27
-8 -7 -4 731.970 62.3254 26
-8 -7 -4 902.951 61.8365 27
-8 -7 -3 382.034 31.1109 27
-8 -7 -3 276.447 32.1771 26
-8 -6 -7 60.4630 27.2583 29
-8 -6 -7 66.8538 16.3328 4
-8 -6 -6 263.251 33.7833 26
-8 -6 -6 315.645 33.5584 27
-8 -6 -6 308.185 38.8923 29
-8 -6 -5 752.741 55.8611 27
-8 -6 -5 690.577 60.2232 29
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-8 -6 -4-8.67214 25.7570 26
-8 -6 -4 30.0776 23.9625 27
-8 -6 -3 51.9811 24.9464 26
-8 -6 -2 27.9035 22.3589 26
-8 -5 -8 10.4944 24.8707 29
-8 -5 -8 6.07251 17.8308 27
-8 -5 -7 33.0115 22.6050 27
-8 -5 -6 39.0002 25.3836 27
-8 -5 -6-17.3308 27.5702 26
-8 -5 -5 116.079 30.4333 27
-8 -5 -5 125.312 30.1284 26
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-8 -5 -4 514.648 43.0576 50
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-8 -5 -2 35.0699 23.7553 26
-8 -5 -2 15.9190 21.1348 50
-8 -4 -8 331.330 30.9761 27
-8 -4 -8 355.765 36.5409 29
-8 -4 -8 250.694 28.1633 4
-8 -4 -7 1379.91 101.902 27
-8 -4 -7 1467.57 106.398 29
-8 -4 -7 1373.19 100.585 4
-8 -4 -6 931.955 75.7135 27
-8 -4 -6 990.014 73.7058 4
-8 -4 -5 471.614 51.8126 26
-8 -4 -5 691.847 54.3444 27
-8 -4 -4 365.820 41.3810 26
-8 -4 -4 396.615 37.8535 50
-8 -4 -3 387.670 39.5700 26
-8 -4 -2 407.338 39.9059 50
-8 -4 -1 434.151 40.8149 50
-8 -3 -8 728.099 58.2962 29
-8 -3 -8 696.849 53.9304 4
-8 -3 -7 960.734 73.5421 27
-8 -3 -7 970.914 78.8147 29
-8 -3 -7 962.509 72.2561 4
-8 -3 -6 684.719 57.0039 27
-8 -3 -6 653.099 54.6462 4
-8 -3 -5 354.292 42.2149 27
-8 -2 -8 185.025 21.4929 4
-8 -2 -7 56.0560 21.4670 27
-8 -2 -7 100.793 30.4439 29
-8 -2 -7 73.0233 20.8323 4
-8 -2 -6 66.3123 26.2694 27
-8 -2 -6 85.8643 23.3172 4
-8 -2 -5 31.8661 27.5709 27
-8 -2 -5 21.6335 22.9506 4
-8 -1 -7 166.686 18.1904 31
-8 -1 -7 105.857 19.9685 4
-8 -1 -6 375.420 33.8351 31
-8 -1 -6 379.403 36.5070 27
-8 -1 -6 451.816 36.9206 4
-8 -1 -5 51.7772 23.5900 27
-8 -1 -5-11.5659 21.1947 4
-8 -1 -4 723.646 57.5865 27
-8 -1 -4 635.598 54.4872 4
-8 0 -7 182.856 19.6212 31
-8 0 -6 111.766 18.2883 31
-8 0 -6 103.294 18.0141 4
-8 0 -5 368.783 31.2509 31
-8 0 -5 299.362 30.7226 4
-8 0 -4 84.3231 18.8088 31
-8 0 -4 96.8693 22.9469 27
-8 0 -4 89.6293 19.8770 4
-8 0 -3 128.944 26.6243 27
-8 0 -3 101.677 21.8749 4
-8 0 -1 91.5338 21.8617 55
-8 0 0 245.929 30.2287 55
-8 0 3 731.154 57.4733 46
-8 0 4 333.197 30.6149 46
-8 1 -6 53.7234 14.7880 31
-8 1 -5 33.1656 15.1329 31
-8 1 -4 269.022 27.1535 31
-8 1 -3 1107.42 88.6121 55
-8 1 -3 1311.35 87.8792 31
-8 1 -2 1734.50 140.699 55
-8 1 -2 2195.29 139.392 31
-8 1 -1 353.329 35.0842 55
-8 1 0 166.844 25.4602 55
-8 1 0 270.663 30.6334 46
-8 1 1 550.076 47.6883 55
-8 1 1 607.813 50.5946 46
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-8 1 3 518.555 45.2056 46
-8 1 4 251.602 27.4114 46
-8 2 -5 532.141 41.2436 31
-8 2 -4 183.047 21.4236 31
-8 2 -3 190.944 22.1814 31
-8 2 -2 1125.30 81.2695 31
-8 2 -1 2602.32 172.894 31
-8 2 -1 2354.54 174.638 46
-8 2 0 2251.75 168.067 55
-8 2 0 2581.19 169.308 46
-8 2 1 111.544 25.7249 46
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-8 2 3 27.7851 20.8216 46
-8 2 4 153.302 22.4452 46
-8 3 -4 18.8965 11.4121 31
-8 3 -3 326.146 28.4737 31
-8 3 -2 46.0506 16.5032 37
-8 3 -2 161.281 17.5053 31
-8 3 -1 92.0384 16.4017 31
-8 3 0 29.9223 21.7736 46
-8 3 1-7.87715 21.1051 46
-8 3 2 134.767 24.0513 46
-8 3 3 30.7424 18.9951 46
-8 3 4 122.779 19.6548 46
-8 4 -2 348.695 28.1068 31
-8 4 -1 170.216 21.7949 37
-8 4 -1 269.192 21.2585 31
-8 4 0 140.354 16.0606 31
-8 4 1 122.921 19.9151 46
-8 4 2 224.090 24.6987 46
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-7 -10 -6 6.65080 16.6243 28
-7 -10 -5 45.0536 18.5600 28
-7 -10 -4 216.910 25.0401 28
-7 -10 -3 8.59319 16.0026 28
-7 -10 -3 28.6837 21.6192 26
-7 -10 -2 246.818 24.7927 26
-7 -10 -2 192.948 22.3627 28
-7 -9 -9 85.5658 21.7683 26
-7 -9 -8 119.088 27.1441 26
-7 -9 -7 63.4367 22.7346 28
-7 -9 -6 223.884 30.1432 28
-7 -9 -5 66.4362 31.4248 26
-7 -9 -5 61.2710 24.2273 28
-7 -9 -4 33.9302 24.2816 28
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-7 -9 -4-7.96085 19.1360 50
-7 -9 -3 96.0618 25.3853 28
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-7 -8 -7 1763.56 121.943 29
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-7 -8 -6 79.4857 28.4362 28
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-7 -8 -3 267.672 35.1221 28
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-7 -7 -9 433.699 40.1955 27
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-7 -7 -8-10.9000 20.5252 4
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-7 -7 -8 43.7228 37.8746 26
-7 -7 -8 6.99110 41.8535 29
-7 -7 -7 33.6594 28.2784 28
-7 -7 -7 13.2267 38.6552 26
-7 -7 -7 22.7901 30.9515 27
-7 -7 -7-15.0744 44.4500 29
-7 -7 -7 6.46345 28.9187 50
-7 -7 -6-6.03725 32.6632 27
-7 -7 -6 37.6607 41.3020 26
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-7 -7 -6 30.3903 26.6900 50
-7 -7 -5-13.1891 28.9133 28
-7 -7 -5 72.9801 42.2847 26
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-7 -7 -4 52.7182 41.4179 26
-7 -7 -3 490.843 54.4639 26
-7 -7 -3 418.794 46.2096 28
-7 -7 -3 363.853 44.1814 50
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-7 -7 -1 609.016 74.7656 44
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-7 -7 0 62.2116 53.9952 44
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-7 -7 2 1527.77 118.609 44
-7 -7 3 775.285 67.5881 44
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-7 -6 -10 69.2626 19.4885 7
-7 -6 -10 124.056 38.4845 29
-7 -6 -9 486.370 43.7692 4
-7 -6 -9 489.326 52.9155 26
-7 -6 -8 157.641 28.5467 4
-7 -6 -8 150.014 43.9992 26
-7 -6 -8 114.503 23.0977 50
-7 -6 -7 205.380 39.9474 27
-7 -6 -7 226.889 46.9021 26
-7 -6 -7 165.160 32.7076 28
-7 -6 -7 123.244 29.3090 50
-7 -6 -6 392.306 54.7780 26
-7 -6 -6 324.627 42.3530 28
-7 -6 -6 357.411 41.9266 50
-7 -6 -5 1646.70 120.907 26
-7 -6 -5 1557.68 116.165 28
-7 -6 -5 1438.56 113.818 50
-7 -6 -4 1311.02 102.812 28
-7 -6 -4 1323.44 106.259 26
-7 -6 -3 1296.89 98.4026 28
-7 -6 -3 1301.40 101.938 26
-7 -6 -3 1162.79 96.6126 50
-7 -6 -2 106.541 33.3662 50
-7 -6 -1 185.180 36.4576 50
-7 -6 -1 279.427 64.3432 44
-7 -6 0 836.354 71.4645 50
-7 -6 0 1045.60 92.8257 44
-7 -6 1 373.240 40.7129 50
-7 -6 1 480.380 64.3732 44
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-7 -5 -10 810.727 57.4946 4
-7 -5 -10 775.973 60.9553 27
-7 -5 -10 811.483 68.5781 29
-7 -5 -9 19.6732 24.3909 4
-7 -5 -9 53.3405 45.8737 29
-7 -5 -9 13.8199 33.0971 27
-7 -5 -8 469.998 37.2302 4
-7 -5 -8 400.521 57.1979 29
-7 -5 -8 376.131 41.8804 27
-7 -5 -8 383.038 47.7480 26
-7 -5 -7 80.4392 47.0089 26
-7 -5 -7 154.453 42.7913 27
-7 -5 -7 80.8571 28.6200 50
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-7 -5 -6 1030.54 84.1655 26
-7 -5 -6 846.981 73.7034 50
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-7 -5 -5 145.646 46.5783 26
-7 -5 -4 171.358 36.0439 28
-7 -5 -4 248.866 49.0131 26
-7 -5 -3 226.630 47.8091 26
-7 -5 -3 236.509 38.0125 28
-7 -5 -2 339.154 51.5135 26
-7 -5 -1 587.485 79.6911 44
-7 -5 0 65.7394 59.9711 44
-7 -5 0 31.5072 30.6625 50
-7 -5 1 216.910 60.1400 44
-7 -5 1 74.0853 30.3271 50
-7 -5 2 1223.90 92.7046 50
-7 -5 2 1327.26 108.172 44
-7 -5 3 143.775 51.3006 44
-7 -5 4 28.9667 40.0586 44
-7 -5 5 14.3593 29.8562 44
-7 -4 -11 226.515 25.8440 4
-7 -4 -11 194.296 33.4422 29
-7 -4 -10 7.43020 23.2501 4
-7 -4 -10 41.2146 37.8549 29
-7 -4 -9-14.2273 32.3025 27
-7 -4 -9-48.8504 44.3594 29
-7 -4 -8 299.954 51.6079 26
-7 -4 -8 288.309 44.6818 27
-7 -4 -8 241.968 31.4460 31
-7 -4 -7 461.944 56.4046 26
-7 -4 -7 407.928 53.6960 27
-7 -4 -7 363.433 38.1571 31
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-7 -4 -6 29.3708 27.7154 28
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-7 -4 -5 14.1434 44.8391 26
-7 -4 -5 24.2788 28.0438 28
-7 -4 -4 273.365 48.4745 26
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-7 -4 -2 38.5591 40.2688 26
-7 -4 -2-22.7335 29.4226 28
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-7 -4 0 625.253 77.9688 44
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-7 -3 -10-20.5467 36.3649 29
-7 -3 -9 106.139 29.0673 4
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-7 -3 -9 63.3190 33.6312 27
-7 -3 -9 73.6832 44.0366 29
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-7 -3 -8 31.9436 37.6199 27
-7 -3 -8-9.06658 23.0177 31
-7 -3 -7 359.270 54.4791 26
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-7 -3 -7 438.547 51.7820 27
-7 -3 -6 811.590 66.5663 31
-7 -3 -6 844.066 78.4133 26
-7 -3 -5 63.0070 44.1041 26
-7 -3 -5 56.2629 22.6443 31
-7 -3 -4 702.257 69.7799 26
-7 -3 -3 670.483 66.2177 26
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-7 -3 -1 1094.73 88.8099 26
-7 -3 0 455.890 66.5440 44
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-7 -3 2 2.59936 49.6776 44
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-7 -2 -11 10.1465 28.0541 9
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-7 -2 -10 48.9514 29.0458 29
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-7 -2 -8 687.674 59.7996 4
-7 -2 -8 633.648 56.0074 31
-7 -2 -8 637.648 61.6284 27
-7 -2 -7 1092.92 84.4923 4
-7 -2 -7 984.463 86.1687 27
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-7 -2 -6 540.523 60.4240 26
-7 -2 -6 498.657 47.4654 31
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-7 -2 -4 1111.09 76.5337 31
-7 -2 -3 930.026 70.2574 31
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-7 -2 -2 57.8934 37.9020 26
-7 -2 -2 88.9257 19.6854 31
-7 -2 -1 16.4964 27.7321 55
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7 1 -4 2877.79 197.203 45
7 1 -3 1482.22 108.693 40
7 1 -3 1216.11 106.260 42
7 1 -3 1369.28 111.632 45
7 1 -2 366.560 49.2926 42
7 1 -2 330.084 54.4158 45
7 1 -1 219.488 44.5849 42
7 1 1 119.332 43.3039 42
7 1 2 380.100 52.3789 42
7 1 3 75.3923 37.6629 42
7 1 4 218.909 41.1064 42
7 1 5 19.0347 32.6719 42
7 1 6 22.2142 28.3213 42
7 2 -7 22.1835 15.3705 22
7 2 -6 32.9443 39.8723 40
7 2 -6 6.01020 27.6728 23
7 2 -6 8.66833 31.9093 45
7 2 -5 816.710 76.1340 40
7 2 -5 793.862 74.2766 45
7 2 -4 345.675 54.4961 40
7 2 -4 370.255 54.4000 45
7 2 -3 5.67063 29.8167 42
7 2 -3 99.1273 45.0858 40
7 2 -3 115.836 48.7063 45
7 2 -2 110.316 36.6912 42
7 2 -1 105.027 39.5774 42
7 2 0 18.1957 37.5648 42
7 2 2 106.805 42.1171 42
7 2 3 948.754 84.4960 42
7 2 4 989.413 86.5515 42
7 2 5 321.650 46.1295 42
7 2 6 424.457 48.5688 42
7 2 7 753.044 65.2237 42
7 3 -7 127.814 23.7017 45
7 3 -6 171.987 40.1374 40
7 3 -5-5.92514 40.6513 40
7 3 -4-28.3386 43.2640 40
7 3 -4 16.8828 40.1600 45
7 3 -3 599.450 60.1958 40
7 3 -3 520.573 61.5437 45
7 3 -2 45.3656 32.1297 42
7 3 -1 130.249 39.1040 42
7 3 0 472.949 56.8636 42
7 3 2 1306.28 108.827 42
7 3 3 862.310 80.0840 42
7 3 4 764.088 73.3021 42
7 3 5 72.1014 35.6545 42
7 3 6 988.322 83.9612 42
7 3 7 342.014 41.7836 42
7 4 -6 51.8953 30.6635 40
7 4 -6-6.94434 22.6851 45
7 4 -5 327.401 46.8344 40
7 4 -5 284.968 40.1793 45
7 4 -4 283.389 50.2847 40
7 4 -3 395.751 54.7571 40
7 4 -2 271.638 38.9693 42
7 4 -2 173.788 47.6851 40
7 4 -1 1182.08 96.7838 42
7 4 0 582.345 61.2960 42
7 4 3 127.736 38.9349 42
7 4 4 338.199 48.8235 42
7 4 5 26.1630 33.4424 42
7 4 6 5.98774 31.0466 42
7 4 7 385.798 44.2354 42
7 5 -5 53.7976 32.7511 40
7 5 -5-1.44572 24.0505 45
7 5 -4 25.7617 38.0405 40
7 5 -4-18.2446 30.3189 45
7 5 -3 108.434 44.5344 40
7 5 -3 235.294 42.4464 45
7 5 -2 1160.75 93.8520 42
7 5 -2 1300.40 99.6011 40
7 5 -1 58.6036 30.7481 42
7 5 0 21.8439 33.4301 42
7 5 6 1078.18 89.4716 42
7 5 7 87.0238 29.6091 42
7 5 8 269.120 33.6226 42
7 6 -4 38.7422 30.7823 40
7 6 -4 13.7570 22.8200 45
7 6 -3 56.9147 37.0958 40
7 6 -3 48.1911 30.9475 45
7 6 -2 282.382 46.1275 40
7 6 -2 375.697 46.3010 45
7 6 -1 460.385 47.1514 42
7 6 7 148.228 32.3394 42
7 6 8 126.278 25.9128 42
7 7 -3 612.401 49.9119 45
7 7 -2 1370.40 97.9528 40
7 7 -2 1214.30 97.1511 45
7 7 -1 258.588 31.5304 42
7 7 8 17.5987 20.8119 42
7 8 -1 59.9176 23.7129 45
7 8 0 210.020 28.5877 42
7 8 8 484.652 42.5182 42
7 9 1 456.433 40.3121 42
7 9 8 36.6321 14.6176 42
8 -1 1 329.273 40.7929 42
8 0 -4 453.856 38.8273 45
8 0 -3 907.198 68.7564 45
8 0 -2 100.856 25.7929 42
8 0 -2 149.837 25.5942 45
8 0 -1-2.32294 26.4526 42
8 0 1 119.021 31.5070 42
8 0 2 37.1662 29.2474 42
8 0 3 113.385 29.8076 42
8 0 4 119.759 27.1923 42
8 1 -4 50.4538 22.1027 45
8 1 -3 197.879 30.4781 45
8 1 -2 25.3409 23.8978 42
8 1 -2 38.7901 26.3027 45
8 1 -1 296.140 36.7364 42
8 1 -1 196.126 34.6397 45
8 1 0 2.51744 28.6162 42
8 1 0 17.3135 26.2648 45
8 1 1 307.482 41.4643 42
8 1 2 626.171 58.7008 42
8 1 3 1100.26 87.9105 42
8 1 4 653.545 57.9377 42
8 1 5 26.0202 22.2244 42
8 2 -4 254.999 30.1757 45
8 2 -3 911.367 71.7621 45
8 2 -2 276.128 33.7719 42
8 2 -2 342.208 39.2279 45
8 2 -1 143.168 29.9706 42
8 2 -1 215.711 35.1049 45
8 2 0 930.605 73.7530 42
8 2 0 809.346 70.2422 45
8 2 1 480.251 48.0308 45
8 2 2 305.300 39.8557 42
8 2 2 197.183 33.0970 45
8 2 3 96.0723 31.9778 42
8 2 4 35.1896 27.7456 42
8 2 5 34.5560 24.3880 42
8 2 6-15.0875 18.8151 42
8 3 -4 337.198 32.3231 45
8 3 -3 341.799 36.7705 45
8 3 -2 130.066 23.1450 42
8 3 -2 225.183 33.0896 45
8 3 -1 618.843 56.6647 42
8 3 -1 712.308 59.8552 45
8 3 0 748.906 69.1612 42
8 3 0 934.316 71.5451 45
8 3 2 119.717 31.9667 42
8 3 3 82.7111 30.6692 42
8 3 4 312.098 40.2720 42
8 3 5 299.716 37.0482 42
8 3 6 514.516 45.5662 42
8 4 -3-9.86952 19.8993 45
8 4 -2 52.3033 26.6971 45
8 4 -1 39.7505 20.7998 42
8 4 -1 63.8416 29.8205 45
8 4 0 16.4271 24.4300 42
8 4 0 57.0095 31.5646 45
8 4 1 412.034 44.0506 42
8 4 3 476.453 49.4435 42
8 4 4 383.596 42.3993 42
8 4 5 553.071 51.1416 42
8 4 6 735.636 59.7283 42
8 5 -2 952.500 71.7595 45
8 5 -1 462.780 43.7373 42
8 5 -1 807.303 52.0587 45
8 5 0 358.534 38.0277 42
8 5 0 436.789 43.3646 45
8 5 1 362.213 39.6734 42
8 5 3 170.989 31.9721 42
8 5 4 387.396 41.9569 42
8 5 5 94.0304 26.2488 42
8 5 6-29.1066 19.3020 42
8 6 0 38.5207 15.5826 42
8 6 0 74.6568 23.6603 45
8 6 1 15.8951 20.2313 42
8 6 3 36.6152 23.3630 42
8 6 4 17.1233 23.6789 42
8 6 5 549.309 47.7500 42
8 6 6 177.811 24.2840 42
8 7 2 192.419 23.1388 42
8 7 4 643.778 52.7992 42
8 7 5 314.711 30.8557 42
0 0 0 0.00 0.00 0
TITL jmwRX_PYRMeTOS in P1
REM P1 (#1 in standard setting)
CELL 1.54184 6.939991 12.127232 13.599296 70.4401 83.7942 83.5928
ZERR 2.00 0.000265 0.000345 0.000331 0.0024 0.0026 0.0027
LATT -1
SFAC C H N O S Se
UNIT 38.00 30.00 4.00 8.00 2.00 2.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 64856
_shelx_res_file
;
TITL shelxt_a.res in P-1
shelx.res
created by SHELXL-2018/3 at 14:53:27 on 28-Jul-2022
CELL 1.54184 6.9412 12.1279 13.5994 70.426 83.774 83.585
ZERR 2.00 0.0003 0.0004 0.0003 0.003 0.003 0.003
LATT 1
SFAC C H N O S SE
UNIT 40 48 4 14 2 2
MERG 2
dfix 0.82 .01 o5 h5a o5 h5b o6 h6a
dfix 0.82 .01 o6 h6b o7 h7a o7 h7b
HTAB C6 O2
HTAB C9 O1
EQIV $1 x, y-1, z
HTAB C10 O3_$1
HTAB C11 O7_$1
HTAB C12 Se1
HTAB C13 O3_$1
EQIV $2 -x+2, -y+1, -z+1
HTAB C13 O4_$2
HTAB C15 O1_$2
HTAB O5 O3
HTAB O5 S1
HTAB O5 O7
HTAB O6 O4
HTAB O6 O5
EQIV $3 -x+2, -y+2, -z+2
HTAB O7 O6_$3
EQIV $4 -x+1, -y+2, -z+2
HTAB O7 O5_$4
FMAP 2
PLAN 30
ACTA
HTAB 2.00000
BOND $H
CONF
L.S. 10
WGHT 0.046700 0.816500
FVAR 1.16060
C1 1 0.818955 0.762154 0.395860 11.00000 0.01424 0.01482 =
0.01903 -0.00264 -0.00314 0.00121
C2 1 0.827499 0.706467 0.320388 11.00000 0.01527 0.01278 =
0.01874 -0.00389 -0.00126 -0.00138
C3 1 0.857801 0.770085 0.214639 11.00000 0.02162 0.01633 =
0.01792 -0.00413 -0.00212 -0.00269
AFIX 43
H3 2 0.866644 0.732945 0.164377 11.00000 -1.20000
AFIX 0
C4 1 0.874612 0.890033 0.185447 11.00000 0.02635 0.02231 =
0.01580 0.00005 -0.00311 -0.00613
AFIX 43
H4 2 0.893600 0.933839 0.114989 11.00000 -1.20000
AFIX 0
C5 1 0.863226 0.945132 0.260969 11.00000 0.02849 0.01392 =
0.02072 -0.00099 -0.00433 -0.00327
AFIX 43
H5 2 0.874122 1.025597 0.240133 11.00000 -1.20000
AFIX 0
C6 1 0.835768 0.881867 0.367347 11.00000 0.01820 0.01522 =
0.01950 -0.00361 -0.00276 -0.00079
AFIX 43
H6 2 0.828948 0.918880 0.417614 11.00000 -1.20000
AFIX 0
C7 1 0.799405 0.580255 0.358427 11.00000 0.01570 0.01320 =
0.01605 -0.00119 -0.00240 0.00220
C8 1 0.731084 0.425253 0.527937 11.00000 0.01302 0.01456 =
0.01979 -0.00399 -0.00328 -0.00149
C9 1 0.728695 0.336979 0.482727 11.00000 0.02249 0.00887 =
0.01318 0.00028 -0.00178 0.00022
AFIX 43
H9 2 0.748075 0.354387 0.410553 11.00000 -1.20000
AFIX 0
C10 1 0.669158 0.195187 0.650502 11.00000 0.01762 0.01552 =
0.01977 0.00014 0.00091 -0.00127
AFIX 43
H10 2 0.648572 0.118029 0.690666 11.00000 -1.20000
AFIX 0
C11 1 0.670883 0.279989 0.697412 11.00000 0.01802 0.01783 =
0.01896 -0.00112 -0.00057 -0.00137
AFIX 43
H11 2 0.651838 0.259970 0.769823 11.00000 -1.20000
AFIX 0
C12 1 0.700870 0.394592 0.636925 11.00000 0.01839 0.01578 =
0.01724 -0.00215 -0.00180 -0.00087
AFIX 43
H12 2 0.700960 0.451510 0.668790 11.00000 -1.20000
AFIX 0
C13 1 0.687402 0.136246 0.493805 11.00000 0.02628 0.01576 =
0.02273 -0.00499 0.00092 -0.00424
AFIX 137
H13A 2 0.558950 0.141560 0.471721 11.00000 -1.50000
H13B 2 0.716429 0.059415 0.542568 11.00000 -1.50000
H13C 2 0.780073 0.149830 0.434065 11.00000 -1.50000
AFIX 0
C14 1 0.694325 0.689266 0.774174 11.00000 0.02305 0.01339 =
0.01224 -0.00285 -0.00209 -0.00306
C15 1 0.793149 0.578869 0.813965 11.00000 0.01977 0.01568 =
0.01885 -0.00454 -0.00196 -0.00063
AFIX 43
H15 2 0.928204 0.570166 0.806274 11.00000 -1.20000
AFIX 0
C16 1 0.688151 0.482163 0.865122 11.00000 0.02611 0.01279 =
0.01539 -0.00196 -0.00150 0.00024
AFIX 43
H16 2 0.753989 0.408680 0.892389 11.00000 -1.20000
AFIX 0
C17 1 0.484747 0.493384 0.876367 11.00000 0.02315 0.01685 =
0.01213 -0.00529 0.00128 -0.00359
C18 1 0.389668 0.604304 0.835014 11.00000 0.01921 0.01940 =
0.02007 -0.00522 -0.00072 -0.00269
AFIX 43
H18 2 0.254535 0.613102 0.841374 11.00000 -1.20000
AFIX 0
C19 1 0.492587 0.701907 0.784530 11.00000 0.01984 0.01178 =
0.01788 -0.00221 -0.00161 0.00187
AFIX 43
H19 2 0.426845 0.775505 0.757722 11.00000 -1.20000
AFIX 0
C20 1 0.373137 0.387783 0.932932 11.00000 0.02746 0.01907 =
0.02091 -0.00472 -0.00128 -0.00616
AFIX 137
H20A 2 0.236385 0.411220 0.934341 11.00000 -1.50000
H20B 2 0.411240 0.353814 1.003290 11.00000 -1.50000
H20C 2 0.400585 0.330948 0.897251 11.00000 -1.50000
AFIX 0
N1 3 0.766570 0.539961 0.466610 11.00000 0.01663 0.01159 =
0.01538 -0.00307 -0.00238 0.00217
N2 3 0.697915 0.226409 0.545261 11.00000 0.01482 0.01504 =
0.01926 -0.00301 -0.00067 -0.00097
O1 4 0.801143 0.519135 0.302886 11.00000 0.03289 0.01760 =
0.01488 -0.00688 -0.00161 -0.00479
O2 4 0.822235 0.828420 0.594187 11.00000 0.03498 0.01892 =
0.01432 -0.00296 0.00271 -0.00872
O3 4 0.716554 0.912953 0.729431 11.00000 0.02713 0.01275 =
0.02010 -0.00441 -0.00028 -0.00051
O4 4 1.019730 0.787858 0.740493 11.00000 0.02083 0.01728 =
0.02833 -0.00434 -0.00277 -0.00302
O5 4 0.699840 0.914279 0.934654 11.00000 0.03043 0.02470 =
0.02142 -0.01075 -0.00182 -0.00060
O6 4 1.058171 0.784472 0.962423 11.00000 0.02849 0.02814 =
0.02861 -0.00978 -0.00543 0.00332
O7 4 0.659102 1.135041 0.954121 11.00000 0.02917 0.02498 =
0.02370 -0.00508 -0.00054 -0.00460
S1 5 0.823924 0.813271 0.705673 11.00000 0.01953 0.01212 =
0.01462 -0.00357 0.00037 -0.00205
SE1 6 0.778877 0.655522 0.533839 11.00000 0.01618 0.01222 =
0.01383 -0.00301 -0.00065 -0.00101
H5A 2 0.684162 0.917255 0.875178 11.00000 0.01465
H5B 2 0.724147 0.975881 0.941380 11.00000 0.10167
H6A 2 1.069962 0.770209 0.907187 11.00000 0.04935
H6B 2 0.946596 0.813396 0.967882 11.00000 0.07617
H7A 2 0.746189 1.158780 0.975923 11.00000 0.04507
H7B 2 0.554888 1.125805 0.989329 11.00000 0.06273
HKLF 4
REM shelxt_a.res in P-1
REM wR2 = 0.1037, GooF = S = 1.058, Restrained GooF = 1.057 for all data
REM R1 = 0.0413 for 3777 Fo > 4sig(Fo) and 0.0508 for all 4435 data
REM 306 parameters refined using 6 restraints
END
WGHT 0.0467 0.8166
REM Instructions for potential hydrogen bonds
HTAB C6 O2
HTAB C9 O1
HTAB C10 O3_$1
HTAB C11 O7_$1
HTAB C12 Se1
HTAB C13 O3_$1
HTAB C13 O4_$2
HTAB C15 O1_$2
HTAB O5 O3
HTAB O5 S1
HTAB O5 O7
HTAB O6 O4
HTAB O6 O5
HTAB O7 O6_$3
HTAB O7 O5_$4
REM Highest difference peak 0.893, deepest hole -0.658, 1-sigma level 0.099
Q1 1 0.5284 0.3472 0.4696 11.00000 0.05 0.89
Q2 1 0.5868 0.6558 0.5318 11.00000 0.05 0.84
Q3 1 0.9672 0.6577 0.5288 11.00000 0.05 0.79
Q4 1 0.9116 0.3437 0.4670 11.00000 0.05 0.73
Q5 1 0.8238 0.7033 0.4547 11.00000 0.05 0.57
Q6 1 0.6638 0.3448 0.4602 11.00000 0.05 0.57
Q7 1 1.1482 0.8148 0.7102 11.00000 0.05 0.46
Q8 1 0.4314 0.8033 0.7155 11.00000 0.05 0.41
Q9 1 0.4945 0.8186 0.7036 11.00000 0.05 0.40
Q10 1 0.9904 0.8184 0.7018 11.00000 0.05 0.40
Q11 1 0.7308 0.6244 0.6178 11.00000 0.05 0.39
Q12 1 0.8350 0.7354 0.2704 11.00000 0.05 0.39
Q13 1 0.7705 0.5578 0.4109 11.00000 0.05 0.39
Q14 1 0.7143 0.3720 0.4967 11.00000 0.05 0.38
Q15 1 0.7393 0.7570 0.7525 11.00000 0.05 0.38
Q16 1 0.8471 0.7089 0.5841 11.00000 0.05 0.38
Q17 1 0.4474 0.4326 0.9138 11.00000 0.05 0.36
Q18 1 0.2525 0.8157 0.6966 11.00000 0.05 0.36
Q19 1 0.7970 0.7724 0.6371 11.00000 0.05 0.35
Q20 1 0.7274 0.3329 0.6605 11.00000 0.05 0.35
Q21 1 0.5909 0.6652 0.6631 11.00000 0.05 0.34
Q22 1 0.7555 0.5950 0.4820 11.00000 0.05 0.34
Q23 1 0.6442 0.7995 0.7232 11.00000 0.05 0.34
Q24 1 0.7880 0.6385 0.3343 11.00000 0.05 0.32
Q25 1 0.7059 0.1878 0.4054 11.00000 0.05 0.32
Q26 1 0.9714 0.6728 0.3974 11.00000 0.05 0.32
Q27 1 0.8282 0.5056 0.4858 11.00000 0.05 0.32
Q28 1 0.6943 0.7987 0.1633 11.00000 0.05 0.32
Q29 1 0.8876 0.8403 0.6162 11.00000 0.05 0.31
Q30 1 0.8769 0.1769 0.4062 11.00000 0.05 0.30
;
_shelx_res_checksum 88169
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 0.8190(4) 0.7622(3) 0.3959(2) 0.0168(6) Uani d 1 . .
C C2 0.8275(4) 0.7065(3) 0.3204(2) 0.0159(6) Uani d 1 . .
C C3 0.8578(5) 0.7701(3) 0.2146(2) 0.0188(6) Uani d 1 . .
H H3 0.866644 0.732945 0.164377 0.023 Uiso calc 1 . .
C C4 0.8746(5) 0.8900(3) 0.1854(2) 0.0226(6) Uani d 1 . .
H H4 0.893600 0.933839 0.114989 0.027 Uiso calc 1 . .
C C5 0.8632(5) 0.9451(3) 0.2610(2) 0.0219(6) Uani d 1 . .
H H5 0.874122 1.025597 0.240133 0.026 Uiso calc 1 . .
C C6 0.8358(4) 0.8819(3) 0.3673(2) 0.0181(6) Uani d 1 . .
H H6 0.828948 0.918880 0.417614 0.022 Uiso calc 1 . .
C C7 0.7994(4) 0.5803(3) 0.3584(2) 0.0161(6) Uani d 1 . .
C C8 0.7311(4) 0.4253(3) 0.5279(2) 0.0160(5) Uani d 1 . .
C C9 0.7287(4) 0.3370(2) 0.4827(2) 0.0159(5) Uani d 1 . .
H H9 0.748075 0.354387 0.410553 0.019 Uiso calc 1 . .
C C10 0.6692(4) 0.1952(3) 0.6505(2) 0.0193(6) Uani d 1 . .
H H10 0.648572 0.118029 0.690666 0.023 Uiso calc 1 . .
C C11 0.6709(5) 0.2800(3) 0.6974(2) 0.0196(6) Uani d 1 . .
H H11 0.651838 0.259970 0.769823 0.023 Uiso calc 1 . .
C C12 0.7009(4) 0.3946(3) 0.6369(2) 0.0180(6) Uani d 1 . .
H H12 0.700960 0.451510 0.668790 0.022 Uiso calc 1 . .
C C13 0.6874(5) 0.1362(3) 0.4938(2) 0.0219(6) Uani d 1 . .
H H13A 0.558950 0.141560 0.471721 0.033 Uiso calc 1 . .
H H13B 0.716429 0.059415 0.542568 0.033 Uiso calc 1 . .
H H13C 0.780073 0.149830 0.434065 0.033 Uiso calc 1 . .
C C14 0.6943(5) 0.6893(3) 0.7742(2) 0.0164(6) Uani d 1 . .
C C15 0.7931(5) 0.5789(3) 0.8140(2) 0.0184(6) Uani d 1 . .
H H15 0.928204 0.570166 0.806274 0.022 Uiso calc 1 . .
C C16 0.6882(5) 0.4822(3) 0.8651(2) 0.0189(6) Uani d 1 . .
H H16 0.753989 0.408680 0.892389 0.023 Uiso calc 1 . .
C C17 0.4847(5) 0.4934(3) 0.8764(2) 0.0173(6) Uani d 1 . .
C C18 0.3897(5) 0.6043(3) 0.8350(2) 0.0198(6) Uani d 1 . .
H H18 0.254535 0.613102 0.841374 0.024 Uiso calc 1 . .
C C19 0.4926(4) 0.7019(3) 0.7845(2) 0.0174(6) Uani d 1 . .
H H19 0.426845 0.775505 0.757722 0.021 Uiso calc 1 . .
C C20 0.3731(5) 0.3878(3) 0.9329(2) 0.0226(6) Uani d 1 . .
H H20A 0.236385 0.411220 0.934341 0.034 Uiso calc 1 . .
H H20B 0.411240 0.353814 1.003290 0.034 Uiso calc 1 . .
H H20C 0.400585 0.330948 0.897251 0.034 Uiso calc 1 . .
N N1 0.7666(4) 0.5400(2) 0.46661(19) 0.0150(5) Uani d 1 . .
N N2 0.6979(4) 0.2264(2) 0.54526(19) 0.0171(5) Uani d 1 . .
O O1 0.8011(3) 0.51913(19) 0.30289(16) 0.0212(5) Uani d 1 . .
O O2 0.8222(4) 0.82842(19) 0.59419(16) 0.0232(5) Uani d 1 . .
O O3 0.7166(3) 0.91295(18) 0.72943(16) 0.0204(4) Uani d 1 . .
O O4 1.0197(3) 0.78786(19) 0.74049(18) 0.0227(5) Uani d 1 . .
O O5 0.6998(4) 0.9143(2) 0.93465(18) 0.0248(5) Uani d 1 . .
O O6 1.0582(4) 0.7845(2) 0.96242(19) 0.0285(5) Uani d 1 . .
O O7 0.6591(4) 1.1350(2) 0.95412(18) 0.0266(5) Uani d 1 . .
S S1 0.82392(10) 0.81327(6) 0.70567(5) 0.01569(16) Uani d 1 . .
Se Se1 0.77888(4) 0.65552(3) 0.53384(2) 0.01444(11) Uani d 1 . .
H H5A 0.684(5) 0.917(3) 0.8752(13) 0.015(9) Uiso d 1 . .
H H5B 0.724(12) 0.976(4) 0.941(6) 0.10(3) Uiso d 1 . .
H H6A 1.070(8) 0.770(5) 0.907(2) 0.049(15) Uiso d 1 . .
H H6B 0.947(4) 0.813(6) 0.968(5) 0.08(2) Uiso d 1 . .
H H7A 0.746(5) 1.159(4) 0.976(4) 0.045(14) Uiso d 1 . .
H H7B 0.555(4) 1.126(6) 0.989(4) 0.063(18) Uiso 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 0.0142(14) 0.0148(13) 0.0190(14) 0.0012(11) -0.0031(11) -0.0026(11)
C2 0.0153(14) 0.0128(13) 0.0187(14) -0.0014(11) -0.0013(11) -0.0039(11)
C3 0.0216(15) 0.0163(14) 0.0179(14) -0.0027(12) -0.0021(11) -0.0041(11)
C4 0.0264(16) 0.0223(15) 0.0158(14) -0.0061(13) -0.0031(12) 0.0000(12)
C5 0.0285(17) 0.0139(14) 0.0207(15) -0.0033(12) -0.0043(12) -0.0010(12)
C6 0.0182(14) 0.0152(14) 0.0195(14) -0.0008(11) -0.0028(11) -0.0036(11)
C7 0.0157(14) 0.0132(13) 0.0160(13) 0.0022(11) -0.0024(11) -0.0012(11)
C8 0.0130(13) 0.0146(13) 0.0198(14) -0.0015(11) -0.0033(11) -0.0040(11)
C9 0.0225(15) 0.0089(12) 0.0132(13) 0.0002(11) -0.0018(11) 0.0003(10)
C10 0.0176(14) 0.0155(14) 0.0198(14) -0.0013(11) 0.0009(11) 0.0001(11)
C11 0.0180(15) 0.0178(14) 0.0190(14) -0.0014(12) -0.0006(11) -0.0011(12)
C12 0.0184(14) 0.0158(14) 0.0172(14) -0.0009(11) -0.0018(11) -0.0022(11)
C13 0.0263(16) 0.0158(14) 0.0227(15) -0.0042(12) 0.0009(12) -0.0050(12)
C14 0.0230(15) 0.0134(13) 0.0122(12) -0.0031(11) -0.0021(10) -0.0028(10)
C15 0.0198(15) 0.0157(14) 0.0188(13) -0.0006(11) -0.0020(11) -0.0045(11)
C16 0.0261(16) 0.0128(13) 0.0154(13) 0.0002(12) -0.0015(11) -0.0020(11)
C17 0.0232(15) 0.0169(14) 0.0121(12) -0.0036(12) 0.0013(11) -0.0053(11)
C18 0.0192(15) 0.0194(15) 0.0201(14) -0.0027(12) -0.0007(11) -0.0052(12)
C19 0.0198(15) 0.0118(13) 0.0179(13) 0.0019(11) -0.0016(11) -0.0022(11)
C20 0.0275(17) 0.0191(15) 0.0209(15) -0.0062(13) -0.0013(12) -0.0047(12)
N1 0.0166(12) 0.0116(11) 0.0154(11) 0.0022(9) -0.0024(9) -0.0031(9)
N2 0.0148(12) 0.0150(12) 0.0193(12) -0.0010(9) -0.0007(9) -0.0030(10)
O1 0.0329(13) 0.0176(10) 0.0149(10) -0.0048(9) -0.0016(9) -0.0069(8)
O2 0.0350(13) 0.0189(11) 0.0143(10) -0.0087(9) 0.0027(9) -0.0030(8)
O3 0.0271(12) 0.0128(10) 0.0201(10) -0.0005(9) -0.0003(9) -0.0044(8)
O4 0.0208(11) 0.0173(10) 0.0283(11) -0.0030(9) -0.0028(9) -0.0043(9)
O5 0.0304(13) 0.0247(12) 0.0214(11) -0.0006(10) -0.0018(9) -0.0107(9)
O6 0.0285(14) 0.0281(13) 0.0286(12) 0.0033(11) -0.0054(10) -0.0098(10)
O7 0.0292(14) 0.0250(12) 0.0237(12) -0.0046(11) -0.0005(10) -0.0051(10)
S1 0.0195(4) 0.0121(3) 0.0146(3) -0.0020(3) 0.0004(3) -0.0036(2)
Se1 0.01618(17) 0.01222(16) 0.01383(16) -0.00101(11) -0.00065(10) -0.00301(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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
C6 C1 C2 . . 121.1(3) ?
C6 C1 Se1 . . 126.9(2) y
C2 C1 Se1 . . 112.0(2) y
C3 C2 C1 . . 120.4(3) ?
C3 C2 C7 . . 122.7(3) ?
C1 C2 C7 . . 116.9(3) y
C4 C3 C2 . . 118.8(3) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C3 C4 C5 . . 120.4(3) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C4 C5 C6 . . 121.2(3) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C1 C6 C5 . . 118.0(3) ?
C1 C6 H6 . . 121.0 ?
C5 C6 H6 . . 121.0 ?
O1 C7 N1 . . 124.3(3) ?
O1 C7 C2 . . 125.0(3) ?
N1 C7 C2 . . 110.7(2) y
N1 C8 C12 . . 120.6(3) ?
N1 C8 C9 . . 121.2(3) ?
C12 C8 C9 . . 118.2(3) ?
N2 C9 C8 . . 119.3(3) ?
N2 C9 H9 . . 120.4 ?
C8 C9 H9 . . 120.4 ?
N2 C10 C11 . . 118.8(3) ?
N2 C10 H10 . . 120.6 ?
C11 C10 H10 . . 120.6 ?
C10 C11 C12 . . 120.2(3) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C11 C12 C8 . . 120.3(3) ?
C11 C12 H12 . . 119.9 ?
C8 C12 H12 . . 119.9 ?
N2 C13 H13A . . 109.5 ?
N2 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
N2 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C19 C14 C15 . . 120.2(3) ?
C19 C14 S1 . . 119.3(2) ?
C15 C14 S1 . . 120.4(2) ?
C16 C15 C14 . . 119.4(3) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
C15 C16 C17 . . 121.1(3) ?
C15 C16 H16 . . 119.5 ?
C17 C16 H16 . . 119.5 ?
C18 C17 C16 . . 118.4(3) ?
C18 C17 C20 . . 121.2(3) ?
C16 C17 C20 . . 120.4(3) ?
C19 C18 C17 . . 121.2(3) ?
C19 C18 H18 . . 119.4 ?
C17 C18 H18 . . 119.4 ?
C18 C19 C14 . . 119.7(3) ?
C18 C19 H19 . . 120.2 ?
C14 C19 H19 . . 120.2 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C7 N1 C8 . . 125.7(2) y
C7 N1 Se1 . . 115.07(19) y
C8 N1 Se1 . . 119.21(19) y
C10 N2 C9 . . 123.4(3) y
C10 N2 C13 . . 119.0(3) y
C9 N2 C13 . . 117.6(2) y
H5A O5 H5B . . 116(6) ?
H6A O6 H6B . . 106(6) ?
H7A O7 H7B . . 118(6) ?
O4 S1 O3 . . 113.77(13) ?
O4 S1 O2 . . 112.06(14) ?
O3 S1 O2 . . 110.46(13) ?
O4 S1 C14 . . 107.19(13) ?
O3 S1 C14 . . 106.57(14) ?
O2 S1 C14 . . 106.30(13) ?
C1 Se1 N1 . . 85.33(12) y
O2 Se1 N1 . . 170.57(10) 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 C6 . 1.387(4) ?
C1 C2 . 1.398(4) y
C1 Se1 . 1.901(3) y
C2 C3 . 1.391(4) ?
C2 C7 . 1.471(4) y
C3 C4 . 1.389(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.392(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.395(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 O1 . 1.221(4) y
C7 N1 . 1.388(4) y
C8 N1 . 1.395(4) y
C8 C12 . 1.400(4) ?
C8 C9 . 1.404(4) y
C9 N2 . 1.352(4) y
C9 H9 . 0.9300 ?
C10 N2 . 1.350(4) y
C10 C11 . 1.382(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.383(4) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 N2 . 1.494(4) y
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 C19 . 1.388(4) ?
C14 C15 . 1.395(4) ?
C14 S1 . 1.767(3) y
C15 C16 . 1.387(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.400(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.392(4) ?
C17 C20 . 1.505(4) ?
C18 C19 . 1.386(4) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
N1 Se1 . 1.926(2) y
O2 S1 . 1.466(2) y
O3 S1 . 1.459(2) y
O4 S1 . 1.454(2) y
O5 H5A . 0.816(10) ?
O5 H5B . 0.820(10) ?
O6 H6A . 0.819(10) ?
O6 H6B . 0.820(10) ?
O7 H7A . 0.819(10) ?
O7 H7B . 0.820(10) ?
O2 Se1 . 2.553(2) y
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
C6 H6 O2 . 0.93 2.28 2.925(4) 126.1 no
C9 H9 O1 . 0.93 2.09 2.734(4) 125.4 yes
C10 H10 O3 1_545 0.93 2.37 3.216(4) 151.7 no
C11 H11 O7 1_545 0.93 2.46 3.338(4) 157.7 no
C12 H12 Se1 . 0.93 2.61 3.085(3) 112.1 no
C13 H13B O3 1_545 0.96 2.57 3.442(4) 151.6 no
C13 H13C O4 2_766 0.96 2.54 3.490(4) 170.0 no
C15 H15 O1 2_766 0.93 2.63 3.379(4) 137.8 no
O5 H5A O3 . 0.816(10) 1.988(14) 2.786(3) 166(4) yes
O5 H5A S1 . 0.816(10) 3.01(2) 3.698(2) 144(3) yes
O5 H5B O7 . 0.820(10) 1.99(4) 2.758(3) 155(8) yes
O6 H6A O4 . 0.819(10) 2.27(2) 3.045(3) 159(5) yes
O6 H6B O5 . 0.820(10) 1.99(2) 2.782(4) 162(7) yes
O7 H7A O6 2_777 0.819(10) 1.966(12) 2.783(4) 176(5) yes
O7 H7B O5 2_677 0.820(10) 1.972(14) 2.786(4) 172(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
C6 C1 C2 C3 . . . . 1.5(4) ?
Se1 C1 C2 C3 . . . . -179.4(2) ?
C6 C1 C2 C7 . . . . -177.3(3) ?
Se1 C1 C2 C7 . . . . 1.7(3) ?
C1 C2 C3 C4 . . . . -1.5(4) ?
C7 C2 C3 C4 . . . . 177.3(3) ?
C2 C3 C4 C5 . . . . 0.6(5) ?
C3 C4 C5 C6 . . . . 0.3(5) ?
C2 C1 C6 C5 . . . . -0.6(5) ?
Se1 C1 C6 C5 . . . . -179.4(2) ?
C4 C5 C6 C1 . . . . -0.4(5) ?
C3 C2 C7 O1 . . . . 0.6(5) ?
C1 C2 C7 O1 . . . . 179.4(3) ?
C3 C2 C7 N1 . . . . -178.2(3) ?
C1 C2 C7 N1 . . . . 0.6(4) ?
N1 C8 C9 N2 . . . . 178.6(3) ?
C12 C8 C9 N2 . . . . -0.1(4) ?
N2 C10 C11 C12 . . . . 0.3(4) ?
C10 C11 C12 C8 . . . . -0.5(5) ?
N1 C8 C12 C11 . . . . -178.3(3) ?
C9 C8 C12 C11 . . . . 0.4(4) ?
C19 C14 C15 C16 . . . . -0.8(4) ?
S1 C14 C15 C16 . . . . -178.3(2) ?
C14 C15 C16 C17 . . . . 0.7(4) ?
C15 C16 C17 C18 . . . . -0.1(4) ?
C15 C16 C17 C20 . . . . -179.4(3) ?
C16 C17 C18 C19 . . . . -0.5(4) ?
C20 C17 C18 C19 . . . . 178.9(3) ?
C17 C18 C19 C14 . . . . 0.4(4) ?
C15 C14 C19 C18 . . . . 0.3(4) ?
S1 C14 C19 C18 . . . . 177.8(2) ?
O1 C7 N1 C8 . . . . 0.0(5) ?
C2 C7 N1 C8 . . . . 178.9(3) ?
O1 C7 N1 Se1 . . . . 178.5(2) ?
C2 C7 N1 Se1 . . . . -2.7(3) ?
C12 C8 N1 C7 . . . . 179.7(3) ?
C9 C8 N1 C7 . . . . 1.0(4) ?
C12 C8 N1 Se1 . . . . 1.3(4) ?
C9 C8 N1 Se1 . . . . -177.4(2) ?
C11 C10 N2 C9 . . . . 0.0(4) ?
C11 C10 N2 C13 . . . . -177.3(3) ?
C8 C9 N2 C10 . . . . -0.1(4) ?
C8 C9 N2 C13 . . . . 177.3(3) ?
C19 C14 S1 O4 . . . . 158.2(2) ?
C15 C14 S1 O4 . . . . -24.3(3) ?
C19 C14 S1 O3 . . . . 36.0(3) ?
C15 C14 S1 O3 . . . . -146.4(2) ?
C19 C14 S1 O2 . . . . -81.8(2) ?
C15 C14 S1 O2 . . . . 95.7(2) ?