#------------------------------------------------------------------------------
#$Date: 2023-07-06 20:21:13 +0200 (Thu, 06 Jul 2023) $
#$Revision: 285060 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022770.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_2022770
loop_
_publ_author_name
'Okmanov, Rasul Ya'
'Ziyaev, Abdukhakim A.'
'Abdukarimov, Azimboy Sh'
'Toshmurodov, Turdibek T.'
'Kholikov, Tursunali S.'
_publ_section_title
;
 Syntheses, crystal structures and Hirshfeld surface analysis of
 2-(benzyl-sulfan-yl)-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole
 and
 2-[(2-chloro-6-fluoro-benz-yl)sulfan-yl]-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole.
;
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              552
_journal_page_last               556
_journal_paper_doi               10.1107/S2056989023004164
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C17 H17 N3 O S'
_chemical_formula_moiety         'C17 H17 N3 O S'
_chemical_formula_sum            'C17 H17 N3 O S'
_chemical_formula_weight         311.39
_chemical_name_systematic
;
2-(Benzylsulfanyl)-5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.816(3)
_cell_length_b                   4.7848(10)
_cell_length_c                   20.123(4)
_cell_measurement_reflns_used    4218
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      71.2130
_cell_measurement_theta_min      3.0290
_cell_volume                     1556.7(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2020) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97    (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(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 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6572
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.451
_diffrn_reflns_theta_min         4.571
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       prizmatic
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                2583
_reflns_number_total             2732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2051sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2022770--2022771.cif.'
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               2022770
_cod_database_fobs_code          2022770
_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
;
   0   0  -2 91113.0 2031.64  35
   0   0   4 90158.9 2041.90  12
   0   0  -4 91683.4 2070.11  35
   0   0   6 34196.5 862.249  12
   0   0  -6 33621.8 899.076  35
   0   0  -6 35919.0 866.310  29
   0   0  -8 171715. 3945.13  35
   0   0 -10 35008.0 1003.81  35
   0   0 -12 93654.9 2343.34   9
   0   0 -12 91514.1 2349.13  35
   0   0 -14 5221.34 280.265  46
   0   0 -14 5001.25 338.139  35
   0   0 -14 4552.13 317.113   9
   0   0 -14 5069.69 285.745   3
   0   0 -16 2100.27 188.303  46
   0   0 -16 1679.73 213.966  35
   0   0 -16 2116.97 229.866   9
   0   0 -16 2269.67 198.963   3
   0   0 -18 2968.44 232.339   3
   0   0 -18 2581.09 217.982  46
   0   0 -20 1304.57 152.673  46
   0   0 -22 2190.02 171.931  46
   0   1  -1 118687. 2687.56   8
   0   1   1 121188. 2711.14  31
   0  -1  -1 120318. 2686.18   4
   0   1  -1 121896. 2714.81  15
   0   1   1 119183. 2713.89  15
   0   1  -1 119714. 2716.77  16
   0   1  -1 119211. 2644.97  32
   0   1   1 120445. 2701.76  52
   0   1  -3 234693. 5263.36  36
   0   1  -3 238368. 5267.91  35
   0   1  -3 236962. 5323.44  16
   0  -1  -3 238012. 5267.47  35
   0   1   3 248232. 5321.52  33
   0   1   3 234582. 5297.63  15
   0   1  -3 240036. 5300.66   9
   0  -1  -3 240545. 5297.47   4
   0   1  -3 239104. 5299.03  15
   0   1  -3 238536. 5259.68  11
   0   1  -3 238195. 5291.11  34
   0   1  -5 193207. 4395.98   9
   0   1  -5 191588. 4348.07  36
   0   1  -5 195777. 4373.62  35
   0   1   5 194315. 4402.54  12
   0   1   5 194679. 4390.18  33
   0  -1  -5 199003. 4370.14  35
   0  -1  -5 194259. 4384.16   4
   0   1  -5 197406. 4395.89  16
   0   1   7 62667.8 1531.00  12
   0   1  -7 61345.0 1519.00   9
   0  -1  -7 61049.8 1506.40  35
   0   1  -7 61898.1 1514.06  35
   0  -1  -7 62295.2 1515.91   4
   0   1  -7 60008.4 1501.55  16
   0  -1  -9 29694.0 867.497  35
   0   1   9 30642.8 876.571  12
   0   1  -9 30023.9 875.812  35
   0   1  -9 30538.8 879.523   9
   0  -1 -11 16205.1 612.291  35
   0   1 -11 18429.1 639.290  35
   0   1 -11 17016.7 622.662   9
   0   1  13 512.785 89.4350   7
   0  -1 -13 698.188 108.763  46
   0   1 -13 597.090 115.580  35
   0   1 -13 617.453 98.2837  48
   0  -1 -13 621.496 113.453  35
   0  -1 -13 613.399 95.0515   3
   0   1  13 478.878 85.6552   6
   0   1 -13 574.549 116.077   9
   0   1 -13 439.897 84.5165  54
   0   1 -13 588.526 102.061  46
   0   1  13 486.535 91.1908  40
   0  -1 -15 2776.73 264.790  35
   0  -1 -15 2613.66 244.827   9
   0   1 -15 2927.66 269.415   9
   0   1 -15 2339.49 244.686  35
   0  -1 -15 3076.03 227.867   3
   0  -1 -15 3497.07 240.687  46
   0   1 -15 2987.15 227.527  54
   0   1 -15 3066.43 235.071  46
   0   1  15 2969.82 227.141   6
   0   1  15 3182.97 236.470  40
   0  -1 -15 2263.89 246.690  10
   0  -1 -17 4041.65 277.084   3
   0   1  17 4076.13 280.392   6
   0   1 -17 3750.83 264.692  19
   0   1 -17 4119.99 284.618  46
   0  -1 -17 3788.07 260.997  46
   0   1  19 574.888 107.795   6
   0   1 -19 590.989 105.132  19
   0  -1 -19 715.062 121.637   3
   0  -1 -19 933.282 126.657  46
   0   1 -19 610.831 113.236  46
   0   1 -21 318.291 77.1146  46
   0  -1 -21 390.505 76.4818  46
   0   1 -23 16.0846 31.9178  46
   0   1 -23 7.97587 29.6097  49
   0  -1 -23-7.62758 30.2718  46
   0   2   0 35304.2 958.435  15
   0   2   0 34658.4 950.996  52
   0   2  -2 3791.34 200.434  34
   0   2  -2 3654.15 212.565  16
   0   2   2 3868.63 209.872  15
   0   2   2 3697.00 189.708  12
   0   2  -2 3618.63 212.491  52
   0   2   2 4165.46 218.658  31
   0   2  -2 3600.49 205.811  15
   0   2  -4 34.2861 45.3747  52
   0   2  -4 57.3493 31.5073   8
   0   2   4 47.7616 40.2298  12
   0   2   4 42.3665 40.7198  31
   0   2  -4 76.7727 33.8777  34
   0   2  -4 66.2403 41.0043  16
   0   2   4 55.7205 44.2072  15
   0   2  -4 65.9980 37.4393  15
   0   2   6 10227.8 419.162  31
   0   2  -6 9791.06 388.278   8
   0   2   6 9999.46 406.988  12
   0   2  -6 9369.42 409.381  16
   0   2  -8 15445.1 579.656  16
   0   2   8 16252.9 589.456  12
   0   2   8 15080.3 586.497  31
   0   2  -8 16140.5 573.814   8
   0   2  10 10665.1 478.803  12
   0   2 -10 9990.38 431.718  54
   0   2 -10 9822.11 381.697  23
   0   2 -10 9697.08 390.035  20
   0   2  10 11071.1 433.478  38
   0   2  10 10332.6 407.692   6
   0   2 -10 10316.8 434.523  43
   0   2 -10 10116.3 387.380  58
   0   2 -10 10022.3 435.507  46
   0   2  10 9924.45 404.353   7
   0   2 -12 2664.27 187.255  58
   0   2 -12 2658.95 197.273  20
   0   2  12 2404.35 226.921  12
   0   2 -12 2576.53 215.239  54
   0   2  12 2241.48 195.087  38
   0   2 -12 2367.07 206.337  43
   0   2 -12 2165.71 201.712  46
   0   2 -12 2661.11 205.127  48
   0   2  12 1988.53 179.443   6
   0   2  14 1529.60 167.859   6
   0   2 -14 1322.41 163.580  54
   0  -2 -14 1687.54 183.821  46
   0  -2 -14 1387.27 154.727   3
   0   2  14 1484.00 164.832  38
   0   2 -14 1056.69 150.681  46
   0   2  16 111.608 57.0440  38
   0  -2 -16 15.3910 48.2975   3
   0   2 -16 55.4578 55.0307  46
   0  -2 -16 15.7140 54.0160  46
   0   2 -16 35.0951 57.7498  54
   0   2  16 16.5561 51.9524   6
   0   2 -18 44.6123 59.0270  19
   0   2 -18 78.7527 54.1447  54
   0  -2 -18 14.3600 49.3662   3
   0  -2 -18 54.9496 51.0092  46
   0   2 -18 50.4270 57.7820  46
   0   2 -20 335.099 79.1870  46
   0  -2 -20 505.264 86.6200   3
   0   2 -20 266.249 67.3934  19
   0   2  20 334.835 74.6224  39
   0  -2 -20 343.448 73.3918  46
   0   2  22 545.862 68.4116  39
   0  -2 -22 592.250 71.8347  46
   0   2 -22 640.030 77.6221  46
   0   3  -1 5551.71 326.906  15
   0   3   1 6346.04 342.552  34
   0   3  -1 5777.42 340.497  52
   0   3   1 5445.64 323.575  15
   0   3  -1 5685.17 321.577  34
   0   3  -3 5728.98 316.238  34
   0   3  -3 4647.98 312.926  52
   0   3  -3 5871.63 332.102  15
   0   3   3 4985.85 306.370  34
   0   3   3 4781.26 301.032  15
   0   3  -5 4920.75 250.953  58
   0   3  -5 5560.11 294.206  43
   0   3  -5 4976.81 283.567  56
   0   3   5 4985.87 271.893   2
   0   3  -5 5000.82 275.507  28
   0   3  -5 4697.94 252.662  22
   0   3  -5 5028.82 292.651  54
   0   3  -5 4870.28 331.605  52
   0   3   7 8849.11 434.875  12
   0   3  -7 7482.00 344.587  22
   0   3  -7 7907.68 384.261  43
   0   3   7 8331.31 375.867   2
   0   3  -7 7381.17 437.013  52
   0   3  -7 7316.10 331.655  58
   0   3  -7 7303.02 368.068  56
   0   3  -7 7926.08 398.375  54
   0   3  -7 7281.78 325.617  23
   0   3  -9 7018.68 328.363  58
   0   3  -9 6464.33 353.871  56
   0   3  -9 6225.82 357.213  46
   0   3  -9 6985.13 342.742  22
   0   3  -9 7126.82 445.144  52
   0   3   9 7262.04 360.833   2
   0   3  -9 6841.86 380.370  54
   0   3  -9 7439.32 387.312  43
   0   3   9 6935.90 353.186  39
   0   3   9 7340.55 419.820  12
   0   3  -9 7650.53 334.016  23
   0   3 -11 3650.60 278.324  43
   0   3 -11 3437.32 256.198  56
   0   3 -11 3896.56 239.730  58
   0   3 -11 3560.10 230.841  23
   0   3 -11 3367.88 273.406  54
   0   3  11 3403.06 249.314  39
   0   3  11 3421.90 247.630   2
   0   3 -11 3310.92 311.584  52
   0   3 -11 3562.65 241.855  22
   0   3 -11 3504.06 267.036  46
   0   3 -13 1745.59 169.601  22
   0   3 -13 1928.98 175.387  58
   0   3  13 1754.71 181.484  39
   0   3 -13 2138.33 214.586  43
   0   3 -13 1706.43 193.536  46
   0   3 -13 1756.02 198.027  54
   0   3 -13 1715.32 182.609  56
   0   3  15 868.584 128.009  39
   0  -3 -15 708.020 122.082  46
   0   3 -15 677.596 127.458  54
   0   3 -15 840.568 133.385  46
   0   3  17 951.641 120.762  39
   0  -3 -17 884.739 116.674  46
   0   3 -17 703.952 115.001  54
   0   3 -17 707.958 115.134  46
   0   3 -17 803.977 115.306  19
   0   3  19 9.42234 36.2114  39
   0  -3 -19 50.0014 38.7862  46
   0   3 -19 18.7324 40.5110  19
   0   4   0 1182.35 169.227  15
   0   4   0 1027.92 138.356  55
   0   4   0 839.689 117.173  18
   0   4   0 797.411 107.892  59
   0   4   0 1267.27 178.661  34
   0   4  -2 1597.56 198.202  15
   0   4   2 977.815 122.765  18
   0   4  -2 1370.77 143.778  18
   0   4  -2 1103.75 128.342  59
   0   4   2 1508.84 191.716  15
   0   4   2 1063.68 125.307  59
   0   4   2 1523.02 195.330  34
   0   4  -2 1560.58 170.008  55
   0   4  -4 129.978 57.5246  59
   0   4  -4 120.173 72.3379  55
   0   4   4 106.832 52.7686  59
   0   4  -4 185.575 61.4590  18
   0   4   4 217.759 67.9760  18
   0   4  -6 4537.57 259.411  58
   0   4  -6 3993.50 253.195  22
   0   4   6 4506.03 292.375   2
   0   4  -6 3652.48 278.637  55
   0   4   8 3685.74 261.248   2
   0   4  -8 3360.02 234.102  22
   0   4  -8 3217.52 215.501  23
   0   4  -8 3240.19 220.499  58
   0   4  -8 2678.20 244.519  55
   0   4  -8 3100.45 252.694  56
   0   4 -10 1127.00 155.692  55
   0   4  10 949.293 116.589  26
   0   4  10 1012.17 115.929  25
   0   4 -10 1115.63 129.156  58
   0   4 -10 1240.54 137.445  23
   0   4 -10 1283.81 157.386  56
   0   4  10 1363.47 156.975   2
   0   4 -10 1214.80 139.857  22
   0   4 -12 98.4509 60.9185  55
   0   4 -12 25.6479 45.8807  22
   0   4  12 31.4985 36.0932  26
   0   4 -12 15.2290 37.0177  56
   0   4 -12 22.4849 43.2065  58
   0  -4 -14 392.460 83.8213  46
   0   4  14 402.006 76.8667  39
   0   4 -14 312.842 76.7620  55
   0   4  16 175.071 46.8741  39
   0   4 -16 87.7171 43.3363  55
   0   5  -1 341.196 74.4191  59
   0   5   1 351.663 77.5023  18
   0   5  -1 398.363 79.3817  18
   0   5   1 263.870 67.6352  59
   0   5   3 1308.03 130.574  59
   0   5   3 1428.80 136.824  18
   0   5   3 1001.71 111.026  25
   0   5  -3 1298.48 127.829  59
   0   5  -3 1263.38 130.675  18
   0   5  -5 316.205 85.7774  55
   0   5   5 180.198 52.7411  25
   0   5  -5 321.880 70.0487  18
   0   5   5 385.968 70.7768  26
   0   5  -5 274.593 64.8263  59
   0   5  -7 788.725 116.584  55
   0   5   7 773.044 91.8213  25
   0   5   7 831.020 95.1718  26
   0   5  -9 24.0347 39.5471  55
   0   5   9 7.47382 27.7483  25
   0   5   9 23.9452 28.5559  26
   0   5  11 66.0774 29.9657  25
   0   5 -11 66.9104 42.4425  55
   0   5  11 82.1879 31.4031  26
   1   0 -23-29.2000 38.6295  49
   1   0 -23 19.5975 33.6791  46
   1   0 -21 13.8908 41.3478  46
   1   0 -19-46.4326 53.2021   3
   1   0 -19-15.6977 51.6622  46
   1   0 -17 62.1938 57.7223   3
  -1   0  17-14.9668 44.5495   6
   1   0 -17-30.2834 47.5080  46
   1   0 -15-13.0661 50.2102  46
   1   0 -15-27.2642 42.7727   3
   1   0 -15 20.8229 50.6076  35
   1   0 -15-20.3967 49.5719   9
   1   0 -13-11.0515 32.8955   3
   1   0 -13 16.2258 42.5938   9
   1   0 -13-16.9377 53.1431  35
   1   0 -13 21.4659 36.8894  46
   1   0 -11 13.1888 37.0131  35
   1   0  -9-9.95217 26.1257  35
   1   0  -9-7.59958 30.1612  29
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   2   2  16 1556.84 171.793  38
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   7   4  -5 1984.16 179.791  23
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   7   4  -3 7172.25 324.049  25
   7   4  -3 6468.71 343.635  23
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   7   4  -1 438.078 88.2421  25
   7   4  -1 392.372 76.1427  24
   7   4  -1 323.047 85.3484  23
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   7   4   1 929.830 115.939  25
   7   4   1 854.343 109.697  24
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   7   4   5 234.290 67.1618  23
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   7   4  11 1188.95 96.0605  24
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   7   5   6 388.084 50.5111  24
   8   0 -24 67.7850 35.6945  50
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   8   0   2 87247.4 2181.48  13
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   8   1 -21 1447.75 157.862  50
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   8   1 -19 4201.52 292.354  50
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   8  -1 -15 696.026 115.269   3
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   8   1 -13 541.584 122.742  16
   8  -1 -13 951.848 121.383   3
   8   1 -13 932.776 129.501  49
   8   1 -11 1885.85 202.447  37
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   8   2 -18 990.187 125.888  20
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   8   2   4 10097.1 408.986   5
   8   2   4 11332.2 496.953  13
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   8   2   4 10088.6 455.085  42
   8   2   6 1484.30 165.498  38
   8   2   6 1437.91 207.708  33
   8   2   6 1210.96 170.397  31
   8   2   6 1502.49 147.478   5
   8   2   6 1395.57 180.598  13
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   8   2   8 211.140 81.1770  13
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   8   2   8 72.1811 63.2142  31
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   8   2  14 465.700 81.4779   5
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   8   2  16 52.5250 40.3780  38
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   8   2  16 39.8227 33.5390   5
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   8   3 -17 631.843 111.678  56
   8  -3 -17 539.114 92.1658   3
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   8   3 -15 1017.97 133.860  20
   8   3 -13 1583.74 169.490  20
   8   3 -13 1630.85 187.531  56
   8  -3 -13 1211.16 149.904   3
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   8  -3 -11 375.157 87.3550   3
   8   3 -11 635.914 112.165  20
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   8   3 -11 445.258 87.3116  23
   8   3 -11 505.923 109.477  21
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   8   3  -9 2192.63 258.992  16
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   8   3  -9 2852.97 204.983  23
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   8  -3  -9 2443.08 252.940   4
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   8   3  -7 16074.4 623.757  47
   8   3  -7 14881.7 551.528  23
   8  -3  -7 13995.3 654.785   4
   8   3  -7 14785.2 588.209  21
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   8   3  -5 7502.43 319.044  25
   8   3  -5 6739.55 306.222  24
   8   3  -5 6373.22 369.900  47
   8   3  -5 6339.56 327.813  23
   8  -3  -5 6451.61 413.038   4
   8  -3  -3 391.393 104.056   4
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   8   3  -3 470.486 102.882  47
   8   3  -3 526.279 84.7410  25
   8   3  -3 541.630 84.3431  24
   8   3  -3 531.857 93.9399  23
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   8   3  -1 206.517 72.6188  47
   8   3  -1 309.377 71.8004  25
   8   3  -1 209.456 57.1358  24
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   8   3  -1 352.405 80.8453  23
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   8   3   1 6477.86 316.634   5
   8   3   1 6578.33 367.996  47
   8   3   1 7340.55 317.071  25
   8   3   1 6651.05 309.374  24
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   8   3   1 6301.70 332.454  23
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   8   3   3 10377.4 393.289  25
   8   3   3 9357.53 406.091   5
   8   3   3 8744.25 376.261  24
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   8   3   5 6723.09 339.176   5
   8   3   5 7339.62 330.782  24
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   8   3   7 411.986 75.9940  24
   8   3   7 185.594 67.3556   5
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   8   3   9 246.718 74.8540  38
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   8   3   9 102.168 53.8563   5
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   8   3  11 1394.17 156.262  38
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   8   3  11 1353.67 135.621   5
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   8   3  13 1276.51 133.662  38
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   8   3  13 1107.46 110.723   5
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   8   3  15 56.0929 28.3624   5
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   8   4 -16 819.404 97.6442  56
   8   4 -16 1023.33 99.8118  22
   8   4 -14 524.053 86.1767  20
   8   4 -14 416.578 72.8408  23
   8   4 -14 525.545 84.1091  22
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   8   4 -12-34.4753 48.3752  20
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   8   4 -12 20.6231 40.9248  23
   8   4 -12 25.7320 36.1072  22
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   8   4 -10 458.158 89.4107  23
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   8   4  -8 192.541 67.5605  23
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   8   4  -6 3050.20 219.129  23
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   8   4  -4 84.9409 54.4355  23
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   8   4  -2 867.030 113.009  25
   8   4  -2 510.595 86.8018  24
   8   4  -2 591.689 107.198  23
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   8   4   0 342.528 78.7762  25
   8   4   0 256.281 65.7546  24
   8   4   0 378.263 85.6651  23
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   8   4   2 5611.48 279.256  25
   8   4   2 4987.71 264.144  24
   8   4   2 4585.95 282.042  23
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   8   4   4 437.051 75.8524  25
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  16  -3  -9 306.483 66.5973   3
 -16   3   9 234.785 57.5728  27
  16   3  -9 184.137 53.8947  47
 -16   3   9 153.092 48.5849  44
  16  -3  -9 180.027 51.2029  41
 -16   3   7 1400.24 134.932  27
  16  -3  -7 1373.01 136.035   3
  16   3  -7 1469.42 145.032  47
 -16   3   7 1174.54 123.373  44
 -16   3   5 2151.73 171.687  27
  16   3  -5 2271.52 182.762  47
 -16   3   5 2359.96 174.709  44
 -16   3   3 644.456 93.8351  27
  16   3  -3 696.805 99.2100  47
 -16   3   3 759.338 101.473  44
 -16   3   1 57.3524 39.1336  27
 -16  -3   1 128.040 49.8524  45
 -16   3   1 51.8229 35.6562  44
  16  -3   1 536.562 77.3711  38
 -16  -3  -1 460.255 69.3573  30
 -16   3  -1 531.538 77.4155  44
 -16  -3  -3 904.917 81.8616  30
 -16   3  -3 803.220 80.5692  48
 -16   3  -3 1036.70 90.5619  44
 -17   0  19-6.86897 27.2615  44
 -17   0  17 8.75412 32.4988   1
 -17   0  17-9.92438 32.6581  44
 -17   0  15-10.7357 43.9238   1
 -17   0  15-48.6257 49.7350  44
 -17   0  13-23.8193 50.1363   1
 -17   0  13-27.0987 46.5726  44
 -17   0  11 56.7940 56.3647  44
 -17   0  11 61.3172 50.1847   1
  17   0  -9 47.0502 58.2321  42
  17   0  -7 33.3198 61.8525  42
  17   0  -5 17.1301 61.2815  42
  17   0  -3 17.0713 53.5632  42
 -17   0   1-41.4380 47.4794  45
  17   0  -1-16.3323 48.6188  42
  17   0   1-53.6870 46.1360  38
 -17   0  -1-27.1574 42.6096  45
  17   0   1 14.6285 41.0582  42
  17   0   3-25.2996 48.6114  38
 -17   0  -3-12.6009 45.0799  45
  17   0   5-21.9506 39.2625  38
 -17   0  -5 54.0419 44.2156  45
  17   0   7-8.37976 36.2409  38
 -17   0  -7 8.08804 27.7987  45
 -17   1  18 381.198 58.2075   7
 -17  -1  18 387.214 60.9730  44
 -17   1  18 344.940 56.8258  44
 -17  -1  18 305.498 50.4527   1
 -17  -1  16 503.575 75.8948   1
 -17   1  16 629.782 86.7705  44
  17   1 -16 574.709 79.8565  21
 -17  -1  14 6367.32 300.227   1
 -17   1  14 5945.12 306.289  44
  17   1 -14 5844.63 300.790  21
 -17  -1  12 2216.17 180.845   1
 -17   1  12 2356.02 194.308  44
  17   1 -12 2347.63 194.349  21
 -17   1  10 606.473 103.657  27
  17   1 -10 524.563 102.899  47
 -17   1  10 622.663 108.420  44
  17  -1 -10 825.842 128.917  42
  17   1 -10 708.480 117.988  21
 -17   1   8 666.753 112.074  27
  17   1  -8 471.315 101.450  47
 -17   1   8 563.387 105.769  44
  17  -1  -8 576.858 111.968  42
 -17   1   6 1245.76 148.202  27
  17   1  -6 1148.75 159.068  47
 -17   1   6 1128.09 140.576  44
  17  -1  -6 1443.03 168.152  42
  17   1  -6 1357.82 161.607  42
 -17   1   4 351.738 83.9047  27
  17   1  -4 457.693 101.591  47
 -17  -1   4 508.834 100.247  45
  17  -1  -4 259.272 79.1594  42
  17   1  -4 313.659 90.0596  42
 -17   1   2 4292.21 270.053  27
  17   1  -2 4163.14 278.181  47
 -17  -1   2 4927.21 289.903  45
  17  -1  -2 4379.15 283.611  42
  17   1  -2 3898.40 279.846  42
  17  -1  -2 4285.35 270.629  38
 -17  -1   0 3638.88 240.820  45
  17   1   0 3263.15 244.908  42
  17  -1   0 2996.33 223.644  38
  17  -1   2 517.945 93.5126  38
 -17  -1  -2 596.055 99.3828  45
 -17   1  -2 643.054 97.5449  45
  17   1   2 582.190 103.965  42
 -17  -1  -4 1147.54 119.402  45
 -17   1  -4 1071.66 118.344  45
  17  -1   4 902.355 112.507  38
  17  -1   6 194.268 52.0405  38
 -17  -1  -6 206.041 49.9445  45
 -17   1  -6 244.320 56.2989  45
 -17   2  15 284.854 53.0209  44
 -17  -2  15 278.211 53.8594   1
  17   2 -15 387.717 63.7559  21
 -17   2  13 1407.25 129.174  44
  17  -2 -13 1507.23 130.984  42
  17   2 -13 1211.61 123.614  21
  17  -2 -11 1000.72 110.076   3
 -17   2  11 1051.58 118.667  44
  17   2 -11 875.269 109.654  21
 -17   2   9 3793.74 232.242  27
  17  -2  -9 3037.57 206.390   3
  17   2  -9 3391.30 229.485  47
 -17   2   9 3040.88 215.664  44
  17   2  -9 3100.67 210.753  21
 -17   2   7 353.158 80.5238  27
  17   2  -7 454.996 92.9625  47
 -17   2   7 474.880 91.1389  44
 -17   2   5 489.399 92.4553  27
  17   2  -5 415.699 90.5529  47
 -17   2   5 609.532 100.667  44
  17  -2  -5 515.212 97.5644  42
  17   2  -5 402.410 85.8537  42
 -17   2   3 1627.55 155.826  27
  17   2  -3 1358.92 148.693  47
 -17  -2   3 2079.35 181.118  45
 -17   2   3 1508.10 150.686  44
  17  -2  -3 1633.91 158.275  42
  17   2  -3 1504.23 156.370  42
 -17   2   1 1428.98 138.885  27
 -17  -2   1 1532.40 150.775  45
 -17   2   1 1206.38 127.751  44
  17  -2   1 735.823 100.667  38
 -17  -2  -1 1001.06 113.646  45
  17  -2   3 93.7090 41.6043  38
 -17  -2  -3 42.6303 35.2759  30
 -17  -2  -3 66.9176 37.1426  45
 -17   2  -5 258.231 48.0072  48
  17  -3 -10 42.9124 28.4424   3
  17   3 -10 111.049 37.2775  20
 -17   3  10 118.605 34.6414  44
  17   3  -8 215.431 51.2682  20
  17  -3  -8 96.4308 40.0359   3
 -17   3   8 191.447 47.6307  27
 -17   3   8 187.405 45.3257  44
  17  -3  -8 195.848 52.8901  42
  17  -3  -6 427.811 68.2283   3
 -17   3   6 455.605 69.3668  27
  17   3  -6 416.842 71.5498  47
 -17   3   6 337.826 61.6834  44
  17  -3  -6 483.057 73.3887  42
  17  -3  -4 352.260 63.3249   3
 -17   3   4 627.479 79.4591  27
  17   3  -4 493.377 74.4037  47
 -17  -3   4 565.490 81.2061  45
 -17   3   4 475.038 70.7106  44
 -17   3   2 305.450 53.1590  27
 -17  -3   2 447.274 66.9266  45
 -17   3   2 407.938 65.6296  44
  17  -3   0 305.642 52.5741  38
 -17   3   0 272.064 48.0743  44
 -18   0  16 1753.12 129.184   1
 -18   0  16 1856.40 140.926  44
 -18   0  14 949.883 111.192  44
 -18   0  14 975.507 106.241   1
  18   0 -14 872.860 100.815  21
 -18   0  12 100.614 47.8903   1
 -18   0  12 23.2676 40.0035  44
  18   0 -10 3279.16 232.936  47
  18   0  -8 8421.09 409.691  47
  18   0  -8 8656.91 406.547  42
  18   0  -6 9887.34 447.298  47
  18   0  -6 9348.24 437.791  42
  18   0  -4 1230.28 151.069  47
  18   0  -4 1482.18 164.259  42
  18   0  -2 322.713 79.2356  47
  18   0  -2 317.191 82.4719  42
 -18   0   0 1483.81 143.458  45
  18   0   0 1818.27 165.543  42
  18   0   2 914.495 106.284  38
 -18   0  -2 970.408 110.987  45
  18   0   4 682.367 86.0595  38
 -18   0  -4 643.018 85.0624  45
 -18  -1  15 342.950 62.3719   1
 -18   1  15 435.183 68.7142  44
  18   1 -15 326.512 60.9897  21
 -18  -1  13 37.0779 37.9243   1
 -18   1  13 32.0245 38.1917  44
  18   1 -13 10.6568 35.0726  21
 -18  -1  11 927.049 106.934   1
 -18   1  11 911.117 111.664  44
  18  -1 -11 736.648 106.068  42
  18   1 -11 811.758 111.706  21
 -18   1   9 1582.01 150.214  27
  18   1  -9 1345.16 149.038  47
 -18   1   9 1350.47 141.380  44
  18  -1  -9 1262.47 145.206  42
  18   1  -9 1542.39 150.141  21
 -18   1   7 3353.63 227.814  27
  18   1  -7 3657.40 246.216  47
 -18   1   7 2775.00 203.574  44
  18  -1  -7 3005.97 229.958  42
  18   1  -7 3167.37 224.278  42
 -18   1   5 759.173 110.743  27
  18   1  -5 726.623 115.562  47
 -18  -1   5 1037.32 122.721  45
  18  -1  -5 980.954 129.923  42
  18   1  -5 942.994 126.357  42
 -18   1   3 269.259 69.9820  27
  18   1  -3 387.927 84.1267  47
 -18  -1   3 360.257 79.2305  45
  18  -1  -3 242.638 72.2404  42
  18   1  -3 126.322 60.9590  42
  18  -1  -1 379.169 78.4902  38
 -18  -1   1 264.541 66.9349  45
  18   1  -1 383.142 82.1824  42
  18  -1   1 416.500 78.6919  38
 -18  -1  -1 603.039 90.0607  45
  18   1   1 584.435 93.0683  42
  18  -1   3 128.206 45.4881  38
 -18  -1  -3 174.258 49.7138  45
 -18   1  -3 58.3534 35.1664  45
  18  -1   5 268.564 51.0076  38
 -18  -2  14 284.530 49.0029   1
 -18   2  14 375.940 55.4559  44
  18   2 -14 393.341 58.5784  21
 -18   2  12 100.416 40.7334  44
  18  -2 -12 126.525 46.6486  42
 -18  -2  12 82.9274 40.3406   1
  18   2 -12 100.281 39.8250  21
 -18   2  10 90.5290 40.2885  27
  18   2 -10 205.889 55.1147  47
 -18   2  10 115.657 46.9499  44
  18  -2 -10 172.681 54.3614  42
  18   2 -10 171.459 48.3159  21
  18  -2  -8 485.859 75.1734   3
 -18   2   8 463.940 79.0324  27
  18   2  -8 367.254 72.9060  47
 -18   2   8 362.686 70.2507  44
  18  -2  -8 298.376 70.7225  42
 -18   2   6 1678.72 146.430  27
  18   2  -6 1634.89 150.099  47
 -18   2   6 1649.85 142.955  44
  18  -2  -6 1854.22 156.881  42
 -18   2   4 413.722 74.5695  27
  18   2  -4 375.173 74.8203  47
 -18  -2   4 420.466 79.9576  45
 -18   2   4 441.531 75.7278  44
  18  -2  -4 462.273 81.2652  42
  18  -2  -2 39.1969 35.0621  38
 -18   2   2 18.4167 27.4177  27
  18   2  -2 38.7268 35.9490  47
 -18  -2   2 38.9557 34.8464  45
  18  -2   0 239.705 57.2940  38
 -18  -2   0 210.898 51.8261  45
  18  -2   2 255.566 52.0765  38
 -18  -2  -2 287.410 50.9639  45
 -19   0  15-6.88011 26.4386  44
 -19   0  13-14.4597 30.4340   1
  19   0 -13 25.6834 32.8979  21
  19   0 -11-10.2782 30.5943  47
 -19   0   9 52.8263 37.8003  27
  19   0  -9 11.9755 41.1640  47
  19   0  -9 11.4290 40.8899  42
  19   0  -7 12.6125 39.5782  47
  19   0  -7 61.7826 50.5534  42
  19   0  -5 61.7520 45.8522  47
  19   0  -5-12.5225 43.0427  42
 -19   0   3 50.5249 36.1514  27
  19   0  -3 22.5464 37.0988  47
  19   0  -3-11.9144 40.9518  42
 -19   0   1-17.4803 32.4472  45
  19   0  -1 10.4693 35.9836  42
 -19   0  -1 7.98386 26.2730  45
 -19   0  -3 6.50275 22.3505  45
 -19  -1  14 355.762 54.5042   1
 -19   1  14 311.472 55.2448  44
  19   1 -14 367.077 59.0771  21
 -19  -1  12 2006.01 132.433   1
 -19   1  12 1679.00 134.501  44
  19   1 -12 1763.96 136.912  21
 -19   1  10 2844.90 179.721  27
  19   1 -10 2508.21 176.264  47
 -19   1  10 2648.13 174.091  44
  19  -1 -10 3149.25 197.661  42
  19   1 -10 2784.65 181.129  21
 -19   1   8 144.336 52.3001  27
  19   1  -8 147.536 52.9551  47
  19  -1  -8 226.130 62.5783  42
  19   1  -8 209.494 58.6831  21
 -19   1   6 578.590 88.8457  27
  19   1  -6 611.657 96.6257  47
  19  -1  -6 450.091 85.8484  42
  19   1  -6 709.986 98.6378  42
 -19   1   4 711.092 95.8890  27
  19   1  -4 794.213 102.856  47
 -19  -1   4 606.828 83.8623  45
  19  -1  -4 638.917 95.7508  42
  19   1  -4 605.237 91.4917  42
 -19   1   2 463.433 71.2805  27
 -19  -1   2 473.301 73.8358  45
  19  -1  -2 462.161 76.5686  42
  19   1  -2 579.271 86.1954  42
  19  -1   0 415.605 65.9984  38
 -19  -1   0 403.512 65.6602  45
 -19  -1  -2 539.859 66.3735  45
 -19   2  11 750.812 76.0344  44
 -19   2   9 473.044 63.6655  27
  19   2  -9 561.505 72.4768  47
 -19   2   9 494.152 66.6509  44
  19  -2  -9 564.863 75.1082  42
 -19   2   7 46.7363 29.9477  27
  19   2  -7 8.40122 27.6626  47
 -19  -2   7 119.465 42.9917  45
 -19   2   7 37.6237 30.7978  44
  19  -2  -7 57.8017 37.5566  42
 -19   2   5 788.778 85.4638  27
  19   2  -5 810.659 88.9805  47
 -19  -2   5 791.795 85.2560  45
 -19   2   5 700.162 77.7134  44
  19  -2  -5 648.660 80.3350  42
  19  -2  -5 733.209 79.3071  38
 -19   2   3 840.805 82.4726  27
  19   2  -3 783.762 82.6825  47
 -19  -2   3 1004.12 93.5674  45
  19  -2  -3 874.801 86.0857  38
  20   0 -12 133.994 38.2973  21
 -20   0  10 757.538 82.2453  27
  20   0 -10 746.517 86.1552  47
  20   0 -10 747.237 86.3091  21
 -20   0   8 1159.90 107.176  27
  20   0  -8 1062.23 109.416  47
  20   0  -8 929.587 100.960  42
 -20   0   6 355.254 63.0610  27
  20   0  -6 206.761 55.4604  47
  20   0  -6 243.969 56.9178  42
 -20   0   4 349.723 61.9074  27
  20   0  -4 478.787 72.5799  47
  20   0  -4 485.239 74.1077  42
  20   0  -2 301.592 56.7644  42
 -20   1   9 170.823 43.1960  27
  20  -1  -9 206.360 48.7685  47
  20   1  -9 225.560 50.2188  47
  20  -1  -9 232.739 52.4031  42
  20   1  -9 219.975 45.4696  21
 -20   1   7 145.968 41.9286  27
  20  -1  -7 174.111 49.5082  47
  20   1  -7 150.172 43.9715  47
  20  -1  -7 258.471 57.4444  42
  20   1  -7 197.732 48.4698  42
 -20   1   5 162.674 42.9705  27
  20  -1  -5 175.151 47.5683  47
  20   1  -5 238.573 52.4949  47
  20  -1  -5 193.069 50.0102  42
  20   1  -5 175.984 49.0933  42
  20   1  -3 22.5998 25.8966  42
   0   0   0    0.00    0.00   0
TITL exp_1733_O-378 in I2/a
REM I2/a (#15 in standard setting)
CELL 1.54184  16.816322   4.784805  20.122516  90.0000 105.9570  90.0000
ZERR    7.00   0.000356   0.000088   0.000427   0.0000   0.0022   0.0000
LATT  2
SYMM -x+1/2, y,-z
SFAC C H N O
UNIT 77.00 70.00 7.00 7.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              55303
_shelx_res_file
;
TITL 378 in Ia
    I.res
    created by SHELXL-2018/3 at 12:30:08 on 28-Apr-2023
CELL 1.54184  16.8163   4.7848  20.1225  90.000 105.960  90.000
ZERR    4.00   0.0034   0.0010   0.0040   0.000   0.030   0.000
LATT -2
SYMM 0.5+X, -Y, Z
SFAC C H N O S
UNIT 68 68 12 4 4
ACTA
CONF
TEMP 24
L.S. 4
TWIN -1 0 0 0 -1 0 0 0 -1
BOND $H
FMAP 2
MPLA 6 C1A C2A C3A C4A C5A C6A
MPLA 5 O1 C2 N3 N4 C5
MPLA 6 C1B C2B C3B C4B C5B C6B
PLAN 20
WGHT    0.054100
BASF   0.43472
FVAR       4.42610
S1    5    0.351880    0.659674    0.243943    11.00000    0.06656    0.07462 =
         0.06454   -0.00302    0.02344   -0.01239
O1    4    0.385569    0.282878    0.159905    11.00000    0.05012    0.05809 =
         0.05550    0.00686    0.01435   -0.00212
N3    3    0.251425    0.362127    0.137199    11.00000    0.05158    0.06738 =
         0.06411    0.00373    0.01766    0.00382
N4    3    0.264663    0.161246    0.090079    11.00000    0.04651    0.06807 =
         0.06194    0.00364    0.01158    0.00348
N1A   3    0.516751   -0.601504   -0.027784    11.00000    0.04708    0.06662 =
         0.06799   -0.00292    0.01138   -0.00021
C2    1    0.323565    0.424894    0.175775    11.00000    0.05636    0.05677 =
         0.05778    0.01163    0.02009   -0.00044
C5    1    0.343863    0.119405    0.105478    11.00000    0.04713    0.05517 =
         0.05146    0.01207    0.01084   -0.00248
C1A   1    0.389138   -0.069980    0.073511    11.00000    0.04479    0.05280 =
         0.05064    0.01267    0.01146    0.00001
C2A   1    0.346824   -0.246888    0.020952    11.00000    0.03981    0.05966 =
         0.06009    0.01145    0.00919   -0.00418
AFIX  43
H2AA  2    0.289305   -0.245654    0.007619    11.00000   -1.20000
AFIX   0
C3A   1    0.388307   -0.423763   -0.011742    11.00000    0.04510    0.05652 =
         0.05715    0.00613    0.00692   -0.00475
AFIX  43
H3AA  2    0.358087   -0.539335   -0.046814    11.00000   -1.20000
AFIX   0
C4A   1    0.475225   -0.434869    0.006369    11.00000    0.04377    0.05210 =
         0.05563    0.01186    0.00912   -0.00401
C5A   1    0.517751   -0.260320    0.061671    11.00000    0.03997    0.06124 =
         0.05999    0.00727    0.00482   -0.00340
AFIX  43
H5AA  2    0.575192   -0.266824    0.076730    11.00000   -1.20000
AFIX   0
C6A   1    0.475845   -0.082363    0.093325    11.00000    0.04694    0.05759 =
         0.05519    0.00409    0.00578   -0.00409
AFIX  43
H6AA  2    0.505497    0.032849    0.128737    11.00000   -1.20000
AFIX   0
C7A   1    0.472155   -0.770743   -0.085303    11.00000    0.06365    0.07081 =
         0.06764   -0.00636    0.01455   -0.00464
AFIX 137
H7AA  2    0.510695   -0.863023   -0.105354    11.00000   -1.50000
H7AB  2    0.436148   -0.653916   -0.119410    11.00000   -1.50000
H7AC  2    0.439939   -0.907932   -0.069428    11.00000   -1.50000
AFIX   0
C8A   1    0.605057   -0.651392   -0.000046    11.00000    0.04732    0.08411 =
         0.08385   -0.00416    0.01782    0.00325
AFIX 137
H8AA  2    0.622912   -0.784539   -0.028621    11.00000   -1.50000
H8AB  2    0.615965   -0.723417    0.046118    11.00000   -1.50000
H8AC  2    0.634547   -0.479131    0.000665    11.00000   -1.50000
AFIX   0
C1B   1    0.203292    0.585907    0.278387    11.00000    0.05552    0.05315 =
         0.05409   -0.00460    0.01841    0.00882
C2B   1    0.233124    0.510497    0.346814    11.00000    0.05501    0.07252 =
         0.05273   -0.00276    0.01260   -0.00060
AFIX  43
H2BA  2    0.283977    0.579459    0.372557    11.00000   -1.20000
AFIX   0
C3B   1    0.189018    0.334581    0.377924    11.00000    0.07126    0.08894 =
         0.06086    0.00734    0.02523    0.00560
AFIX  43
H3BA  2    0.209881    0.285927    0.424205    11.00000   -1.20000
AFIX   0
C4B   1    0.113701    0.231687    0.339686    11.00000    0.07444    0.10141 =
         0.08395   -0.00578    0.04218   -0.01152
AFIX  43
H4BA  2    0.083364    0.114435    0.360365    11.00000   -1.20000
AFIX   0
C5B   1    0.083699    0.300990    0.271962    11.00000    0.05564    0.11896 =
         0.08716   -0.02667    0.02445   -0.01683
AFIX  43
H5BA  2    0.033294    0.228498    0.246285    11.00000   -1.20000
AFIX   0
C6B   1    0.127625    0.478680    0.240934    11.00000    0.05800    0.09658 =
         0.05635   -0.00975    0.01210    0.00773
AFIX  43
H6BA  2    0.106285    0.526586    0.194651    11.00000   -1.20000
AFIX   0
C7B   1    0.250001    0.785766    0.245131    11.00000    0.08263    0.05292 =
         0.07288    0.00596    0.02554    0.00700
AFIX  23
H7BA  2    0.256392    0.962089    0.269826    11.00000   -1.20000
H7BB  2    0.217555    0.820846    0.197995    11.00000   -1.20000
AFIX   0
HKLF 4
REM  378 in Ia
REM wR2 = 0.0885, GooF = S = 1.043, Restrained GooF = 1.042 for all data
REM R1 = 0.0322 for 2583 Fo > 4sig(Fo) and 0.0337 for all 2732 data
REM 202 parameters refined using 2 restraints
END
WGHT      0.0541      0.0000
REM Highest difference peak  0.154,  deepest hole -0.206,  1-sigma level  0.038
Q1    1   0.3551  0.4575  0.2485  11.00000  0.05    0.15
Q2    1   0.4141  0.8017  0.1813  11.00000  0.05    0.11
Q3    1   0.2319  0.7440  0.1130  11.00000  0.05    0.10
Q4    1   0.4282 -0.7141 -0.2220  11.00000  0.05    0.09
Q5    1   0.2480  1.3075  0.2461  11.00000  0.05    0.09
Q6    1  -0.0200  0.3832  0.2177  11.00000  0.05    0.09
Q7    1   0.3595 -0.6831 -0.0084  11.00000  0.05    0.09
Q8    1   0.1469  1.1230  0.1803  11.00000  0.05    0.09
Q9    1   0.1290  1.1138  0.1823  11.00000  0.05    0.09
Q10   1   0.4282  0.0105  0.2321  11.00000  0.05    0.08
Q11   1   0.0913  0.4950  0.2670  11.00000  0.05    0.08
Q12   1  -0.0237  0.0408  0.2008  11.00000  0.05    0.08
Q13   1   0.2861 -0.2722  0.0905  11.00000  0.05    0.08
Q14   1   0.3744  0.7454  0.3876  11.00000  0.05    0.08
Q15   1   0.0279 -0.0929  0.2392  11.00000  0.05    0.08
Q16   1   0.3735 -0.8933 -0.0445  11.00000  0.05    0.08
Q17   1   0.3557 -0.7925  0.0107  11.00000  0.05    0.08
Q18   1   0.4032  0.5626  0.1586  11.00000  0.05    0.08
Q19   1   0.6116 -0.9107  0.0020  11.00000  0.05    0.08
Q20   1   0.5021  0.1953  0.1297  11.00000  0.05    0.08
;
_shelx_res_checksum              3687
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -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
S S1 0.35188(5) 0.65967(15) 0.24394(4) 0.0675(2) Uani d 1 . .
O O1 0.38557(12) 0.2829(4) 0.15990(10) 0.0546(4) Uani d 1 . .
N N3 0.25142(15) 0.3621(5) 0.13720(14) 0.0607(6) Uani d 1 . .
N N4 0.26466(15) 0.1612(5) 0.09008(14) 0.0595(6) Uani d 1 . .
N N1A 0.51675(14) -0.6015(5) -0.02778(13) 0.0614(6) Uani d 1 . .
C C2 0.32356(17) 0.4249(6) 0.17577(14) 0.0561(6) Uani d 1 . .
C C5 0.34386(17) 0.1194(6) 0.10548(14) 0.0518(6) Uani d 1 . .
C C1A 0.38914(15) -0.0700(6) 0.07351(13) 0.0497(5) Uani d 1 . .
C C2A 0.34682(16) -0.2469(6) 0.02095(15) 0.0541(6) Uani d 1 . .
H H2AA 0.289305 -0.245654 0.007619 0.065 Uiso calc 1 . .
C C3A 0.38831(17) -0.4238(6) -0.01174(14) 0.0543(6) Uani d 1 . .
H H3AA 0.358087 -0.539335 -0.046814 0.065 Uiso calc 1 . .
C C4A 0.47522(16) -0.4349(6) 0.00637(14) 0.0514(6) Uani d 1 . .
C C5A 0.51775(17) -0.2603(6) 0.06167(16) 0.0555(6) Uani d 1 . .
H H5AA 0.575192 -0.266824 0.076730 0.067 Uiso calc 1 . .
C C6A 0.47585(16) -0.0824(6) 0.09332(14) 0.0549(6) Uani d 1 . .
H H6AA 0.505497 0.032849 0.128737 0.066 Uiso calc 1 . .
C C7A 0.4722(2) -0.7707(7) -0.08530(18) 0.0681(8) Uani d 1 . .
H H7AA 0.510695 -0.863023 -0.105354 0.102 Uiso calc 1 . .
H H7AB 0.436148 -0.653916 -0.119410 0.102 Uiso calc 1 . .
H H7AC 0.439939 -0.907932 -0.069428 0.102 Uiso calc 1 . .
C C8A 0.60506(19) -0.6514(7) 0.0000(2) 0.0718(9) Uani d 1 . .
H H8AA 0.622912 -0.784539 -0.028621 0.108 Uiso calc 1 . .
H H8AB 0.615965 -0.723417 0.046118 0.108 Uiso calc 1 . .
H H8AC 0.634547 -0.479131 0.000665 0.108 Uiso calc 1 . .
C C1B 0.20329(17) 0.5859(6) 0.27839(14) 0.0536(6) Uani d 1 . .
C C2B 0.23312(18) 0.5105(7) 0.34681(15) 0.0605(7) Uani d 1 . .
H H2BA 0.283977 0.579459 0.372557 0.073 Uiso calc 1 . .
C C3B 0.1890(2) 0.3346(7) 0.37792(18) 0.0723(9) Uani d 1 . .
H H3BA 0.209881 0.285927 0.424205 0.087 Uiso calc 1 . .
C C4B 0.1137(3) 0.2317(9) 0.3397(2) 0.0826(10) Uani d 1 . .
H H4BA 0.083364 0.114435 0.360365 0.099 Uiso calc 1 . .
C C5B 0.0837(2) 0.3010(10) 0.2720(2) 0.0863(11) Uani d 1 . .
H H5BA 0.033294 0.228498 0.246285 0.104 Uiso calc 1 . .
C C6B 0.1276(2) 0.4787(8) 0.24093(17) 0.0710(8) Uani d 1 . .
H H6BA 0.106285 0.526586 0.194651 0.085 Uiso calc 1 . .
C C7B 0.2500(2) 0.7858(6) 0.24513(19) 0.0687(8) Uani d 1 . .
H H7BA 0.256392 0.962089 0.269826 0.082 Uiso calc 1 . .
H H7BB 0.217555 0.820846 0.197995 0.082 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 0.0666(4) 0.0746(4) 0.0645(4) -0.0124(4) 0.0234(3) -0.0030(4)
O1 0.0501(10) 0.0581(9) 0.0555(10) -0.0021(8) 0.0144(8) 0.0069(8)
N3 0.0516(12) 0.0674(14) 0.0641(14) 0.0038(10) 0.0177(11) 0.0037(11)
N4 0.0465(12) 0.0681(14) 0.0619(14) 0.0035(10) 0.0116(10) 0.0036(11)
N1A 0.0471(12) 0.0666(14) 0.0680(15) -0.0002(10) 0.0114(11) -0.0029(11)
C2 0.0564(16) 0.0568(14) 0.0578(15) -0.0004(11) 0.0201(13) 0.0116(12)
C5 0.0471(13) 0.0552(13) 0.0515(14) -0.0025(11) 0.0108(11) 0.0121(11)
C1A 0.0448(12) 0.0528(12) 0.0506(13) 0.0000(10) 0.0115(11) 0.0127(10)
C2A 0.0398(13) 0.0597(14) 0.0601(15) -0.0042(10) 0.0092(11) 0.0115(12)
C3A 0.0451(13) 0.0565(14) 0.0571(15) -0.0047(11) 0.0069(11) 0.0061(12)
C4A 0.0438(12) 0.0521(13) 0.0556(15) -0.0040(10) 0.0091(11) 0.0119(11)
C5A 0.0400(12) 0.0612(14) 0.0600(15) -0.0034(11) 0.0048(12) 0.0073(12)
C6A 0.0469(13) 0.0576(14) 0.0552(14) -0.0041(11) 0.0058(11) 0.0041(12)
C7A 0.0636(18) 0.0708(18) 0.0676(19) -0.0046(15) 0.0145(15) -0.0064(15)
C8A 0.0473(15) 0.084(2) 0.084(2) 0.0032(15) 0.0178(15) -0.0042(17)
C1B 0.0555(14) 0.0531(13) 0.0541(14) 0.0088(11) 0.0184(12) -0.0046(11)
C2B 0.0550(15) 0.0725(17) 0.0527(15) -0.0006(13) 0.0126(12) -0.0028(12)
C3B 0.071(2) 0.089(2) 0.0609(18) 0.0056(16) 0.0252(16) 0.0073(15)
C4B 0.074(2) 0.101(3) 0.084(2) -0.0115(19) 0.042(2) -0.006(2)
C5B 0.0556(18) 0.119(3) 0.087(2) -0.0168(18) 0.0245(17) -0.027(2)
C6B 0.0580(16) 0.097(2) 0.0563(17) 0.0077(16) 0.0121(14) -0.0097(16)
C7B 0.083(2) 0.0529(15) 0.0729(19) 0.0070(14) 0.0255(16) 0.0060(13)
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'
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 S1 C7B . . 99.79(16) ?
C2 O1 C5 . . 102.5(2) ?
C2 N3 N4 . . 105.6(2) ?
C5 N4 N3 . . 106.6(2) ?
C4A N1A C7A . . 120.5(2) ?
C4A N1A C8A . . 120.8(3) ?
C7A N1A C8A . . 117.8(3) ?
N3 C2 O1 . . 113.6(3) ?
N3 C2 S1 . . 129.6(2) ?
O1 C2 S1 . . 116.7(2) ?
N4 C5 O1 . . 111.6(3) ?
N4 C5 C1A . . 128.5(3) ?
O1 C5 C1A . . 119.8(2) ?
C2A C1A C6A . . 117.7(3) ?
C2A C1A C5 . . 120.0(2) ?
C6A C1A C5 . . 122.3(2) ?
C3A C2A C1A . . 121.3(3) ?
C3A C2A H2AA . . 119.4 ?
C1A C2A H2AA . . 119.4 ?
C2A C3A C4A . . 121.8(3) ?
C2A C3A H3AA . . 119.1 ?
C4A C3A H3AA . . 119.1 ?
N1A C4A C3A . . 122.1(3) ?
N1A C4A C5A . . 121.5(2) ?
C3A C4A C5A . . 116.4(3) ?
C6A C5A C4A . . 121.2(3) ?
C6A C5A H5AA . . 119.4 ?
C4A C5A H5AA . . 119.4 ?
C5A C6A C1A . . 121.4(3) ?
C5A C6A H6AA . . 119.3 ?
C1A C6A H6AA . . 119.3 ?
N1A C7A H7AA . . 109.5 ?
N1A C7A H7AB . . 109.5 ?
H7AA C7A H7AB . . 109.5 ?
N1A C7A H7AC . . 109.5 ?
H7AA C7A H7AC . . 109.5 ?
H7AB C7A H7AC . . 109.5 ?
N1A C8A H8AA . . 109.5 ?
N1A C8A H8AB . . 109.5 ?
H8AA C8A H8AB . . 109.5 ?
N1A C8A H8AC . . 109.5 ?
H8AA C8A H8AC . . 109.5 ?
H8AB C8A H8AC . . 109.5 ?
C2B C1B C6B . . 118.3(3) ?
C2B C1B C7B . . 121.3(3) ?
C6B C1B C7B . . 120.4(3) ?
C1B C2B C3B . . 121.3(3) ?
C1B C2B H2BA . . 119.3 ?
C3B C2B H2BA . . 119.3 ?
C4B C3B C2B . . 119.3(3) ?
C4B C3B H3BA . . 120.3 ?
C2B C3B H3BA . . 120.3 ?
C5B C4B C3B . . 120.2(4) ?
C5B C4B H4BA . . 119.9 ?
C3B C4B H4BA . . 119.9 ?
C4B C5B C6B . . 120.4(4) ?
C4B C5B H5BA . . 119.8 ?
C6B C5B H5BA . . 119.8 ?
C5B C6B C1B . . 120.4(3) ?
C5B C6B H6BA . . 119.8 ?
C1B C6B H6BA . . 119.8 ?
C1B C7B S1 . . 113.7(2) ?
C1B C7B H7BA . . 108.8 ?
S1 C7B H7BA . . 108.8 ?
C1B C7B H7BB . . 108.8 ?
S1 C7B H7BB . . 108.8 ?
H7BA C7B H7BB . . 107.7 ?
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 C2 . 1.735(3) ?
S1 C7B . 1.823(4) ?
O1 C2 . 1.354(3) ?
O1 C5 . 1.371(3) ?
N3 C2 . 1.283(4) ?
N3 N4 . 1.410(4) ?
N4 C5 . 1.297(4) ?
N1A C4A . 1.364(4) ?
N1A C7A . 1.442(4) ?
N1A C8A . 1.455(4) ?
C5 C1A . 1.444(4) ?
C1A C2A . 1.388(4) ?
C1A C6A . 1.403(4) ?
C2A C3A . 1.374(4) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.407(4) ?
C3A H3AA . 0.9300 ?
C4A C5A . 1.418(4) ?
C5A C6A . 1.369(4) ?
C5A H5AA . 0.9300 ?
C6A H6AA . 0.9300 ?
C7A H7AA . 0.9600 ?
C7A H7AB . 0.9600 ?
C7A H7AC . 0.9600 ?
C8A H8AA . 0.9600 ?
C8A H8AB . 0.9600 ?
C8A H8AC . 0.9600 ?
C1B C2B . 1.378(4) ?
C1B C6B . 1.387(5) ?
C1B C7B . 1.506(5) ?
C2B C3B . 1.381(5) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.379(6) ?
C3B H3BA . 0.9300 ?
C4B C5B . 1.358(7) ?
C4B H4BA . 0.9300 ?
C5B C6B . 1.383(6) ?
C5B H5BA . 0.9300 ?
C6B H6BA . 0.9300 ?
C7B H7BA . 0.9700 ?
C7B H7BB . 0.9700 ?
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
C7A H7AC Cg2 1_545 0.96 2.80 3.626(4) 145 y
C7B H7BA Cg3 1_565 0.97 2.93 3.738(4) 141 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
C2 N3 N4 C5 . . . . 0.8(3) ?
N4 N3 C2 O1 . . . . -0.6(3) ?
N4 N3 C2 S1 . . . . 179.7(2) ?
C5 O1 C2 N3 . . . . 0.2(3) ?
C5 O1 C2 S1 . . . . 179.95(18) ?
C7B S1 C2 N3 . . . . 0.7(3) ?
C7B S1 C2 O1 . . . . -179.1(2) ?
N3 N4 C5 O1 . . . . -0.8(3) ?
N3 N4 C5 C1A . . . . 178.9(2) ?
C2 O1 C5 N4 . . . . 0.4(3) ?
C2 O1 C5 C1A . . . . -179.3(2) ?
N4 C5 C1A C2A . . . . -3.2(4) ?
O1 C5 C1A C2A . . . . 176.4(2) ?
N4 C5 C1A C6A . . . . 176.4(3) ?
O1 C5 C1A C6A . . . . -4.0(4) ?
C6A C1A C2A C3A . . . . -1.5(4) ?
C5 C1A C2A C3A . . . . 178.2(2) ?
C1A C2A C3A C4A . . . . 0.1(4) ?
C7A N1A C4A C3A . . . . 1.1(4) ?
C8A N1A C4A C3A . . . . -167.9(3) ?
C7A N1A C4A C5A . . . . -178.0(3) ?
C8A N1A C4A C5A . . . . 13.0(4) ?
C2A C3A C4A N1A . . . . -177.2(3) ?
C2A C3A C4A C5A . . . . 2.0(4) ?
N1A C4A C5A C6A . . . . 176.4(3) ?
C3A C4A C5A C6A . . . . -2.8(4) ?
C4A C5A C6A C1A . . . . 1.5(4) ?
C2A C1A C6A C5A . . . . 0.6(4) ?
C5 C1A C6A C5A . . . . -179.0(3) ?
C6B C1B C2B C3B . . . . -0.5(4) ?
C7B C1B C2B C3B . . . . 177.8(3) ?
C1B C2B C3B C4B . . . . 0.2(5) ?
C2B C3B C4B C5B . . . . 0.6(6) ?
C3B C4B C5B C6B . . . . -1.0(6) ?
C4B C5B C6B C1B . . . . 0.7(6) ?
C2B C1B C6B C5B . . . . 0.1(5) ?
C7B C1B C6B C5B . . . . -178.3(3) ?
C2B C1B C7B S1 . . . . 61.9(3) ?
C6B C1B C7B S1 . . . . -119.8(3) ?
C2 S1 C7B C1B . . . . 77.7(3) ?