#------------------------------------------------------------------------------
#$Date: 2024-11-15 03:49:20 +0100 (Fri, 15 Nov 2024) $
#$Revision: 295931 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023319.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_2023319
loop_
_publ_author_name
'Burieva, Dilnoza'
'Torambetov, Batirbay'
'Bobonazarova, Sarvinoz'
'Abdushukurov, Anvar'
'Kholikov, Tursinali'
'Khan, Akram A.'
'Ashurov, Jamshid'
'Yusufov, Mukhriddin'
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 N-(4-methoxyphenyl)picolinamide
;
_journal_coeditor_code           DX2062
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024010843
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C13 H12 N2 O2'
_chemical_formula_moiety         'C13 H12 N2 O2'
_chemical_formula_sum            'C13 H12 N2 O2'
_chemical_formula_weight         228.25
_chemical_name_common
;
<i>N</i>-(4-Methoxyphenyl)picolinamide
;
_chemical_name_systematic
;
<i>N</i>-(4-Methoxyphenyl)pyridine-2-carboxamide
;
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.998(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0082(9)
_cell_length_b                   20.728(4)
_cell_length_c                   11.1549(14)
_cell_measurement_reflns_used    638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.4990
_cell_measurement_theta_min      4.2580
_cell_volume                     1149.4(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.38.41 (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.38.41 (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.38.41 (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7362
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.993
_diffrn_reflns_theta_min         4.528
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.159
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                975
_reflns_number_total             2166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2062.cif
_cod_data_source_block           I
_cod_original_cell_volume        1149.3(3)
_cod_database_code               2023319
_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  -1 59.2656 91.1611   1
   0   0  -1 207.036 131.206   2
   0   0  -2 62720.2 1426.40   2
   0   0  -2 61699.1 1347.93   1
   0   0  -3-52.3615 308.723   2
   0   0  -3-55.2449 259.893   1
   0   0  -4 6872.27 807.727   2
   0   0  -4 7153.36 676.647   1
   0   0  -5-31.1737 372.723   2
   0   0  -5-356.066 369.593   1
   0   0  -6 61947.5 2759.07   2
   0   0  -6 66045.5 2460.85   1
   0   0  -7 156.003 507.585   2
   0   0  -7 4.19041 351.743   1
   0   0   7 316.506 464.498  19
   0   0  -8 49768.2 3062.83   2
   0   0  -9 727.273 1984.78  10
   0   0  -9-906.756 798.062  12
   0   0  -9 2345.31 695.647   2
   0   0  -9 215.684 797.759  17
   0   0  -9 127.942 1184.25   9
   0   0 -10 6676.69 2351.41  10
   0   0 -10 6510.08 1469.84  13
   0   0 -10 5888.12 1359.51  12
   0   0 -10 7802.68 1529.64   9
   0   0 -11 123.701 1778.20  10
   0   0 -11-130.030 743.711  12
   0   0 -11 1120.37 1042.51   9
   0   0 -11-871.695 596.280  13
   0   0 -12 353.208 766.349  12
   0   0 -13-482.691 652.573  12
   0  -1   1 29909.0 741.758  19
   0   1  -1 28366.3 669.293   2
   0  -1  -1 27761.2 743.128   2
   0  -1  -1 30016.4 754.659   1
   0  -1  -2 247689. 3027.76   2
   0  -1  -2 254218. 2755.95   1
   0   1  -2 253503. 2676.91   1
   0   1  -2 257068. 2806.46   2
   0  -1  -3 36388.2 1447.01   2
   0  -1  -3 36758.2 1290.91   1
   0   1  -3 36783.0 1264.29   1
   0   1  -3 38140.5 1398.45   2
   0  -1  -4 85122.0 2234.15   1
   0   1  -4 91785.7 2508.33   2
   0  -1  -4 89071.6 2606.03   2
   0   1  -4 91601.7 2266.90   1
   0  -1   5 5691.73 764.734  19
   0  -1  -5 6076.93 868.252   2
   0   1  -5 5480.42 709.771   1
   0  -1  -5 5289.67 694.114   1
   0   1  -5 6814.31 869.720   2
   0  -1   6 829.258 524.385  19
   0   1  -6 911.814 457.488   1
   0  -1  -6 1079.68 525.631   2
   0  -1  -6 748.655 458.075   1
   0   1  -6 1092.03 547.356   2
   0  -1  -7-374.257 355.964   1
   0   1  -7-690.212 492.948   2
   0  -1   7-89.6978 397.977  19
   0  -1  -7 218.539 345.692   2
   0   1  -8 4692.08 1034.66   2
   0  -1  -8 5682.35 1107.18   2
   0  -1  -9-807.015 1016.48   9
   0  -1  -9 79.9651 530.500   2
   0   1  -9 2238.82 792.937   2
   0   1  -9-650.225 925.606  17
   0  -1  -9 954.705 852.826  12
   0   1  -9 1436.33 971.862  12
   0   1  -9 1305.08 1089.28   9
   0   1 -10 30309.9 2486.28  12
   0  -1 -10 29341.4 2503.02  12
   0   1 -10 32636.3 2508.58   9
   0  -1 -10 32467.1 2740.28  13
   0   1 -10 33900.5 3088.58  10
   0  -1 -10 30333.0 2842.18  10
   0  -1 -10 31106.5 2482.38   9
   0  -1 -11 558.248 1683.83  10
   0  -1 -11 907.771 842.692  13
   0  -1 -11 477.417 823.497  12
   0  -1 -11 1593.67 936.256   9
   0   1 -11 67.0015 701.544  12
   0   1 -11 1030.87 954.563   9
   0   1 -11 221.167 1750.11  10
   0   1 -12 76.1769 795.619  12
   0  -1 -12 312.830 738.996  12
   0  -1 -13 49.4877 605.550  12
   0   1 -13 20.4704 590.976  12
   0  -2   0 13308.3 594.006  19
   0  -2  -1 105782. 1618.75   2
   0  -2   1 107631. 1718.84  19
   0  -2  -1 105427. 1633.28   1
   0   2  -1 107857. 1372.46   2
   0  -2  -2 487158. 4395.13   2
   0  -2   2 483285. 4287.58  19
   0   2  -2 488269. 3922.98   2
   0  -2  -2 484341. 4222.51   1
   0  -2  -3 8694.70 778.343   2
   0   2  -3 8278.87 710.509   2
   0  -2   3 9138.99 730.279  19
   0  -2  -3 9013.00 689.816   1
   0   2  -4 14679.4 1041.82   2
   0   2  -4 13626.3 912.103   1
   0  -2  -4 13043.5 930.514   1
   0  -2   4 13822.9 1023.65  19
   0  -2  -4 15037.1 1162.38   2
   0   2  -5 61675.1 2364.78   2
   0  -2  -5 58415.8 2463.89   2
   0  -2   5 57592.5 2217.63  19
   0  -2  -5 56913.8 2106.12   1
   0   2  -6 1135.52 546.876   2
   0  -2   6 1193.32 546.199  19
   0  -2  -6 854.498 406.011   1
   0  -2  -6 485.874 528.666   2
   0   2  -7 2127.72 732.089   2
   0  -2  -7 922.160 505.664   2
   0  -2  -7 2553.49 631.805   1
   0  -2   7 1716.72 754.336  19
   0   2  -8 23393.6 2073.62   2
   0  -2  -8 23033.8 2143.47   2
   0   2  -9 409.091 673.185   2
   0   2  -9 337.613 955.457   9
   0   2  -9 127.218 868.898  17
   0  -2  -9 1015.27 995.695  12
   0   2  -9 2633.54 1050.22  12
   0  -2  -9-192.747 916.226   9
   0   2 -10 2513.02 1036.21  17
   0  -2 -10 1313.17 1165.87   9
   0  -2 -10 152.137 963.193  12
   0  -2 -10-56.4882 870.303  13
   0   2 -10 1102.53 908.375  12
   0   2 -10 135.531 2316.76  10
   0   2 -10 2571.94 1230.10   9
   0   2 -11-115.175 940.253   9
   0  -2 -11-6.58486 856.075  12
   0   2 -11 858.085 795.995  12
   0  -2 -11 280.824 883.447   9
   0  -2 -11-1342.77 946.361  13
   0  -2 -11-633.332 1872.04  10
   0  -2 -12 179.319 793.981  12
   0  -2 -12-333.049 527.593  13
   0   2 -12 53.2835 733.125  12
   0  -2 -13 945.132 628.691  12
   0   2 -13-24.1474 551.244  12
   0  -3   0-78.9548 273.235  19
   0  -3  -1 69256.3 1614.27  19
   0  -3   1 70901.5 1690.17  19
   0   3  -1 70633.7 1254.15   2
   0   3  -2 13768.2 721.172   2
   0  -3   2 14741.7 904.180  19
   0  -3  -2 15023.2 839.396   1
   0  -3  -2 13737.1 857.539   2
   0   3  -2 13152.8 428.418   3
   0  -3  -3 2260.55 433.283   1
   0  -3  -3 1964.08 505.421   2
   0  -3   3 2038.65 476.922  19
   0   3  -3 1882.74 417.424   2
   0   3  -4 13957.4 1013.22   2
   0  -3   4 12617.4 1015.02  19
   0  -3  -4 12285.6 923.600   1
   0  -3  -4 13477.2 1136.66   2
   0  -3   5 39800.3 1932.64  19
   0  -3  -5 38017.1 2045.87   2
   0  -3  -5 38331.6 1758.92   1
   0   3  -5 41607.5 1938.18   2
   0  -3   6 507.410 456.208  19
   0  -3  -6 625.133 491.379   2
   0  -3  -6 598.433 420.109   1
   0   3  -6 472.576 476.233   2
   0   3  -7 4497.17 873.792   2
   0  -3   7 6058.50 1050.61  19
   0  -3  -7 4304.65 788.472   1
   0  -3  -7 5108.93 1038.98   2
   0   3  -8-186.561 454.048  17
   0   3  -8 439.465 689.811  16
   0   3  -8-279.644 936.210   9
   0   3  -8 2243.48 973.365  12
   0  -3  -8-1006.41 773.838  12
   0  -3  -8 1115.53 689.745   2
   0   3  -8 136.995 457.675   2
   0   3  -9 4076.66 1133.16  12
   0   3  -9 4155.14 1309.90   9
   0  -3  -9 4542.94 1224.75  12
   0   3  -9 5499.31 1130.56   2
   0  -3  -9 3536.66 1109.52   9
   0   3  -9 3819.22 1134.28  17
   0  -3 -10 6546.07 1533.21   9
   0   3 -10 7458.42 1467.95  17
   0  -3 -10 7307.56 1355.24  12
   0   3 -10 8030.12 1336.40  12
   0   3 -10 7709.88 1557.96   9
   0  -3 -10 9100.41 1419.14  13
   0   3 -11 2291.13 882.666  12
   0  -3 -11 1726.31 1149.17   9
   0  -3 -11 2777.29 1115.79  13
   0  -3 -11 1470.76 881.581  12
   0   3 -11 2228.49 996.299   9
   0  -3 -11 1524.74 1690.41  10
   0   3 -12 1161.88 817.868  12
   0  -3 -12 1286.13 731.096  12
   0  -3 -12 3994.31 918.580  13
   0  -3 -12 2115.55 1728.52  10
   0   3 -13 9.80244 437.228  12
   0  -3 -13 1343.02 487.898  13
   0  -3 -13 285.369 582.945  12
   0  -4   0 96179.0 2187.85  19
   0  -4   1 23702.2 1185.23  19
   0   4  -1 25415.5 861.283   2
   0  -4  -1 25099.3 1114.33  19
   0   4  -2 6815.30 549.734   2
   0  -4  -2 6492.60 663.970   1
   0  -4   2 6083.12 708.738  19
   0  -4   3 34298.4 1582.98  19
   0  -4  -3 32318.9 1503.94   2
   0   4  -3 34055.1 1335.65   2
   0  -4  -3 34355.2 1478.38   1
   0   4  -4 1409.05 429.104   2
   0  -4   4 1314.87 552.466  19
   0  -4  -4 1135.04 391.954   1
   0  -4  -4 1116.77 474.537   2
   0  -4  -5 29859.8 1871.38   2
   0  -4  -5 31719.5 1665.30   1
   0   4  -5 33779.2 1762.87   2
   0  -4   5 32664.8 1860.37  19
   0   4  -6 2294.15 610.728   2
   0  -4  -6 2603.91 709.870   2
   0  -4  -6 1958.40 581.130   1
   0  -4   6 1483.14 694.665  19
   0  -4   7 2346.85 936.461  19
   0  -4  -7 1363.06 666.764   2
   0   4  -7 1475.25 703.839   2
   0  -4  -7 1364.80 463.479   1
   0  -4  -8 1879.41 1074.68   9
   0   4  -8 737.785 1025.60   9
   0  -4  -8 2311.43 799.174  12
   0   4  -8-3.33960 364.086  12
   0   4  -8 258.793 463.438  17
   0   4  -8 1331.95 904.306  16
   0   4  -8-193.175 450.688   2
   0   4  -9-888.316 1124.40   9
   0   4  -9-126.322 649.492  17
   0   4  -9-19.1017 678.954   2
   0  -4  -9 402.763 855.130  12
   0  -4  -9 1066.07 1036.84   9
   0   4  -9 521.410 916.834  12
   0  -4 -10 1288.36 919.608  12
   0   4 -10 3098.91 1257.43   9
   0   4 -10 2329.60 1006.52  12
   0   4 -10 1603.03 909.183  17
   0  -4 -10 2368.00 1028.43  13
   0  -4 -10 1157.63 1042.26   9
   0   4 -11 760.438 834.209  12
   0  -4 -11 3260.53 1123.08   9
   0  -4 -11 1454.97 847.889  13
   0   4 -11 3805.05 1240.83   9
   0  -4 -11 1315.36 876.392  12
   0  -4 -11 2418.85 1870.92  10
   0  -4 -12 1484.77 792.573  13
   0  -4 -12 2149.53 1622.70  10
   0   4 -12-139.060 589.805  12
   0  -4 -12 65.5143 749.086  12
   0  -4 -13 76.1888 496.989  12
   0   4 -13-158.584 537.242  12
   0  -4 -13 545.594 513.406  13
   0  -5   0-161.173 552.479  19
   0  -5   1 17708.0 1228.15  19
   0  -5  -1 19728.7 1113.76  19
   0  -5   2 378.022 456.549  19
   0   5  -2 645.395 292.492   2
   0  -5  -2 830.233 370.243   1
   0  -5   3 7887.71 890.735  19
   0   5  -3 8095.75 716.817   2
   0  -5  -3 7364.73 777.403   1
   0   5  -4 6134.54 755.507   2
   0  -5  -4 6370.38 871.009   2
   0  -5   4 6974.26 953.103  19
   0  -5  -4 6608.91 784.134   1
   0  -5   5 19626.7 1592.32  19
   0  -5  -5 17056.6 1490.61   2
   0   5  -5 19582.6 1359.04   2
   0  -5  -5 17232.3 1286.19   1
   0  -5  -6 290.829 492.867   1
   0  -5   6 577.915 584.556  19
   0   5  -6 828.574 370.498   2
   0  -5  -7 1117.24 459.239   1
   0  -5   7 1391.27 819.373  19
   0   5  -7 873.932 560.603   2
   0  -5  -8 958.699 703.407  12
   0   5  -8 1751.82 1070.35  12
   0   5  -8-61.5659 352.767  17
   0  -5  -8 613.943 941.004   9
   0   5  -8-233.290 910.872   9
   0   5  -8 1420.82 889.481  16
   0   5  -8 1156.18 499.146   2
   0   5  -9 6540.83 1387.58  16
   0   5  -9 4960.28 1310.45  17
   0  -5  -9 6248.78 1237.43   9
   0   5  -9 4894.84 1439.95   9
   0   5  -9 6577.31 1347.29  12
   0  -5  -9 4673.36 1147.22  12
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   2   7  -3 59.8057 421.646   4
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   2   7   3 1241.46 619.673   3
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   2  -8 -13 666.600 405.688  13
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   2   8 -11 3496.37 849.651   8
   2   8 -10 166.668 743.954  12
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   2  -8  -9 3007.14 1000.72  12
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   3  -3 -12 439.504 513.237   8
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   3   6  -4 1135.22 619.995   4
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   3  -8 -12-201.636 500.428  13
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   3   8 -11-184.932 466.716   8
   3  -8 -10 496.986 622.525   8
   3   8 -10 772.649 665.498   8
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   3  -8  -9 1454.59 821.068   8
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   3   8  -8 321.235 535.556   6
   3   8  -8 268.295 775.972  15
   3  -8  -8 1208.57 865.650   8
   3   8  -7 1711.49 806.099   6
   3   8  -7 2469.36 949.489  15
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   3  -8  -6 100.867 641.525   5
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   3   8  -5 3855.60 930.667  15
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   3  -8  -4 505.196 544.463   1
   3   8  -4-1006.64 628.990  15
   3   8  -4 1029.43 464.409   5
   3   8  -4 293.470 685.358   4
   3  -8  -4 1195.32 748.413   8
   3  -8  -3 501.706 450.768   1
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   3   8  -1 6336.17 1145.15   4
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   3   8   0 3706.06 911.038   4
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   3   8   1-798.547 667.816   4
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   3   8   3 3648.70 1069.68   4
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  -3   8  -4 18568.8 1755.20  17
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   3   8   4 13235.4 1857.83   4
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   4   7  -9-418.995 706.717   8
   4  -7  -8 718.837 779.130   8
   4   7  -8 714.832 852.549   8
   4   7  -8 910.865 735.921   6
   4  -7  -7 1765.58 960.638   8
   4   7  -7 1209.02 771.014   6
   4   7  -6 1082.31 777.398   6
   4  -7  -6 1204.69 679.279   5
   4   7  -6 2807.86 749.964   5
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   5   8  -6-616.584 668.771   6
   5  -8  -5-217.032 562.939   5
   5   8  -5 384.246 464.560   5
  -5   8   5-851.798 708.013  16
   5   8  -5-200.347 676.956   6
   5  -8  -4 631.987 637.994   5
   5   8  -4 315.418 531.447   5
  -5   8   4 1600.49 781.750  16
   5   8  -4-793.256 795.605   6
   5  -8  -3 838.458 616.037   5
   5   8  -3 430.227 437.569   5
  -5   8   3 2160.78 888.177  16
   5  -8  -2 563.015 740.786   5
   5   8  -2-55.6315 521.216   5
  -5   8   2 371.743 715.358  16
   5  -8  -1 726.787 740.769   5
   5   8  -1 192.260 484.445   5
  -5   8   1 1494.51 745.741  16
   5  -8   0 508.793 346.944   5
  -5  -8   0-732.151 810.562  11
  -5   8   0 50.5695 585.407  11
   5   8   0-107.699 512.776   5
  -5   8   0 152.549 618.913  16
  -5  -8  -1 1054.47 651.465  11
  -5   8  -1 1218.28 758.538  11
   5   8   1 1605.69 765.023   5
  -5   8  -1 1882.53 673.480  16
  -5  -8  -1 1559.61 1051.43  14
  -5  -8  -2-317.411 717.029  11
  -5   8  -2-1245.98 684.432  11
   5   8   2-266.367 397.274   5
  -5   8  -2-200.707 261.263  16
  -5  -8  -2-2130.56 1217.64  14
  -5  -8  -3 783.368 534.986  11
  -5   8  -3 540.372 608.345  11
   5   8   3 1027.02 430.988   5
  -5   8  -3 437.373 452.133  16
  -5   8  -4-199.521 501.478  11
  -5   8  -4-601.040 496.044  16
  -5  -8  -4 509.692 830.077  14
  -5   8  -5-352.181 342.607  16
  -5   9   7 1016.36 584.408  16
   5  -9  -7 74.5461 498.753   8
   5   9  -7 245.410 425.977   8
   5   9  -6 692.282 403.517   5
  -5   9   6-764.831 638.542  16
   5  -9  -6 770.881 631.067   8
   5   9  -6-532.177 535.234   8
   5   9  -6 557.147 586.397   6
   5   9  -5 1660.56 612.024   5
  -5   9   5 1131.64 729.135  16
   5   9  -5 939.590 664.135   6
   5   9  -4 154.179 463.702   5
  -5   9   4 1908.72 742.443  16
   5   9  -4 792.519 599.787   6
   5  -9  -3-180.833 552.629   5
   5   9  -3 697.344 636.972   5
   5   9  -3 1274.72 608.693   6
   5  -9  -2-15.5067 583.409   5
   5   9  -2-315.987 514.572   5
  -5   9   2 806.346 781.501  16
   5  -9  -1-148.311 522.778   5
   5   9  -1-15.6061 506.868   5
  -5   9   1-161.937 702.718  16
  -5   9   0 1078.36 807.572  11
  -5   9   0-106.224 458.402  16
   5   9   0 830.970 533.724   5
   5   9   1 217.312 538.805   5
  -5   9  -1 558.203 424.053  16
  -5  -9  -1 1487.58 1130.61  14
   5   9   2 619.158 595.653   5
  -5   9  -2 160.197 561.776  16
  -5  -9  -2-50.9714 1012.22  14
   5   9   3 1137.48 546.040   5
  -5   9  -3 118.695 476.570  16
  -5  -9  -3 1048.90 922.940  14
  -5   9  -4 1108.01 431.472  16
  -5  -9  -4 923.627 881.728  14
  -5   9  -5 120.585 307.480  16
  -5  10   7 700.219 508.841  16
   5 -10  -7-771.005 486.804   8
  -5  10   6 624.463 472.392  16
   5  10  -6 623.309 596.812   6
   5  10  -5-47.8382 304.459   5
  -5  10   5 1238.03 732.545  16
   5  10  -5 888.878 643.798   6
   5  10  -4-5.19369 346.082   5
  -5  10   4 938.839 754.630  16
   5  10  -4-825.181 670.355   6
   5  10  -3-301.418 475.065   5
  -5  10   3-1024.65 728.566  16
   5  10  -3-63.8687 630.463   6
   5  10  -2-404.296 590.112   5
  -5  10   2 263.119 590.478  16
   5  10  -2 221.712 684.517   6
   5  10  -1 616.533 607.187   5
  -5  10   1 598.467 678.185  16
  -5  10   0-498.351 560.602  16
   5  10   0 11.4553 546.695   5
  -5  10  -1-46.6552 485.229  16
   5  10   1 126.355 605.717   5
   5  10   2 542.231 520.486   5
  -5  10  -2 366.331 518.928  16
   5  10   3 408.089 355.591   5
  -5  10  -3 442.399 484.061  16
  -5  10  -4-1441.16 550.037  16
  -5 -10  -4 454.895 741.968  14
  -5  11   7-543.606 456.913  16
  -5  11   6 473.838 511.900  16
   5  11  -6 346.925 548.707   6
   5  11  -5 1860.91 494.696   5
  -5  11   5 327.226 612.946  16
   5  11  -5 696.374 604.928   6
   5  11  -4-124.613 414.411   5
  -5  11   4-337.164 530.662  16
   5  11  -4 214.427 550.578   6
   5  11  -3 331.085 713.971   6
   5  11  -3 115.188 530.006   5
  -5  11   3 393.747 777.684  16
   5  11  -2 707.004 583.215   6
   5  11  -2-596.605 585.780   5
  -5  11   2 344.892 603.068  16
   5  11  -1 134.364 429.131   5
  -5  11   1-237.772 602.654  16
  -5  11   0 371.906 487.968  16
   5  11   0 492.005 569.440   5
  -5  11  -1 95.3039 466.535  16
   5  11   1 461.394 447.796   5
   5  11   2 193.329 460.164   5
  -5  11  -2-250.385 420.100  16
  -5 -11  -2-1092.44 1025.37  14
   5  11   3-111.180 350.626   5
  -5  11  -3 473.043 456.743  16
  -5 -11  -3 206.592 958.176  14
  -5  11  -4-26.3559 326.437  16
  -5  12   6-450.687 492.341  16
   5  12  -6 315.278 542.189   6
   5  12  -5-134.327 252.355   5
  -5  12   5-298.408 552.482  16
   5  12  -5 409.840 533.515   6
   5  12  -4 650.857 328.882   5
  -5  12   4-49.4187 552.213  16
   5  12  -4-196.082 606.458   6
   5  12  -3 411.521 539.269   5
  -5  12   3 784.582 708.536  16
   5  12  -3-439.500 453.917   6
   5  12  -2-317.623 523.332   6
   5  12  -2 9.93357 361.341   5
  -5  12   2-22.9543 531.916  16
   5  12  -1 192.216 467.663   5
  -5  12   1 12.6020 608.042  16
  -5  12   0 33.8451 599.952  16
   5  12   0 355.233 513.423   5
  -5  12  -1-193.072 448.600  16
   5  12   1-51.3887 402.234   5
   5  12   2 520.198 476.827   5
  -5  12  -2 403.382 435.413  16
  -5  12  -3-103.424 381.933  16
  -5  12  -4 580.464 326.130  16
  -5  13   6 581.499 458.721  16
  -5  13   5-99.9626 428.788  16
   5  13  -5 68.1526 353.503   6
   5  13  -4 114.615 371.210   5
  -5  13   4 245.059 550.144  16
   5  13  -4-521.396 485.803   6
   5  13  -3 310.146 487.835   5
  -5  13   3-328.822 527.300  16
   5  13  -3 97.3148 613.580   6
   5  13  -2 107.285 473.423   5
  -5  13   2-686.295 592.371  16
   5  13  -2 656.636 467.615   6
   5  13  -1 143.766 467.730   5
  -5  13   1 673.564 588.576  16
  -5  13   0 1619.51 655.904  16
   5  13   0 533.623 470.345   5
  -5  13  -1 235.273 511.647  16
   5  13   1-327.137 407.159   5
   5  13   2 932.135 428.180   5
  -5  13  -2 943.317 459.024  16
  -5  13  -3 482.019 354.717  16
  -5  14   5-34.0211 327.100  16
   5  14  -5 264.608 379.964   6
   5  14  -4-193.434 278.165   5
  -5  14   4-44.6543 477.757  16
   5  14  -4-62.8106 396.845   6
   5  14  -3-157.526 244.986   5
  -5  14   3-367.692 520.022  16
   5  14  -3 384.987 459.982   6
   5  14  -2-29.6265 412.913   5
  -5  14   2 104.130 544.555  16
   5  14  -1 290.648 399.241   5
  -5  14   1 113.909 496.040  16
  -5  14   0-684.511 588.701  16
   5  14   0 72.5233 374.349   5
   5  14   1 41.9677 407.234   5
  -5  14  -1-618.559 470.113  16
  -5  14  -2 342.752 198.149  16
  -5  15   4 163.731 334.491  16
   5  15  -3 140.623 211.541   5
  -5  15   3 178.146 343.208  16
   5  15  -2-201.741 280.617   5
  -5  15   2 393.003 376.240  16
   5  15  -1-66.7325 326.208   5
  -5  15   1-209.858 414.512  16
   5  15   0 151.642 292.599   5
  -5  15   0 542.088 316.931  16
   5  15   1 278.679 310.699   5
  -5  15  -1 68.9551 361.457  16
   6   0  -5 353.105 269.559   5
   6   0  -4 202.994 422.941   5
   6   0  -3 454.201 486.594   5
   6   0  -2 599.025 510.230   5
   6   0  -1 322.950 407.697   5
  -6   0   1-336.895 582.748  11
   6   0   0 82.0434 351.622   5
  -6   0   0 633.209 604.927  11
  -6   0  -1-207.338 566.416  11
  -6   0  -2 949.902 534.350  11
   6  -1  -5 767.949 372.768   5
   6   1  -5-139.952 362.981   5
   6  -1  -4 263.861 425.243   5
   6   1  -4-618.995 459.642   5
   6  -1  -3 853.143 484.268   5
   6   1  -3 2242.97 635.378   5
   6  -1  -2 666.169 499.702   5
   6   1  -2 172.157 466.875   5
   6  -1  -1 1120.36 506.563   5
   6   1  -1 613.831 539.510   5
  -6  -1   1 285.787 640.476  11
  -6   1   1-1.78458 471.244  11
   6  -1   0 752.659 485.134   5
   6   1   0 1366.84 543.823   5
  -6  -1   0 258.170 599.552  11
  -6   1   0 979.684 658.981  11
  -6  -1  -1-431.394 498.485  11
  -6   1  -1 101.467 502.726  11
  -6  -1  -2-503.651 434.780  11
  -6   1  -2 447.973 439.495  11
   6  -2  -5 76.9615 304.968   5
   6   2  -5-158.974 363.288   5
   6  -2  -4 442.812 374.193   5
   6   2  -4 1068.04 501.016   5
   6  -2  -3 306.039 468.919   5
   6   2  -3 245.218 499.568   5
   6  -2  -2 860.286 488.703   5
   6   2  -2 881.489 561.993   5
   6  -2  -1 243.914 478.061   5
   6   2  -1 675.090 501.955   5
  -6  -2   1-66.1444 556.142  11
  -6   2   1-746.347 588.996  11
   6   2   0 1585.01 556.203   5
  -6  -2   0 868.739 587.175  11
  -6   2   0 1357.75 630.784  11
  -6  -2  -1 1153.12 517.223  11
  -6   2  -1 1544.11 572.380  11
  -6  -2  -2 57.3848 423.754  11
  -6   2  -2 327.933 435.360  11
   6   3  -5-971.820 332.747   5
   6  -3  -4 139.806 353.259   5
   6   3  -4 387.072 443.755   5
   6  -3  -3 384.810 467.042   5
   6   3  -3 265.823 465.571   5
   6  -3  -2-55.7626 378.483   5
   6   3  -2-163.775 479.933   5
  -6  -3   2-834.404 480.780  11
   6  -3  -1 1.61733 383.919   5
  -6  -3   1 887.306 518.398  11
  -6   3   1 1.68952 657.517  11
   6   3  -1-151.532 375.976   5
  -6  -3   0 500.816 467.919  11
  -6   3   0 1230.85 626.456  11
   6   3   0 532.333 484.214   5
  -6  -3  -1-59.3080 402.296  11
  -6   3  -1 11.2571 470.039  11
  -6   3  -2 254.014 405.033  11
   6  -4  -4 800.256 368.701   5
   6   4  -4-393.316 393.868   5
   6  -4  -3 373.457 403.445   5
   6   4  -3 478.878 404.902   5
   6  -4  -2 312.742 381.068   5
  -6  -4   2-1345.74 524.634  11
  -6   4   2-52.6716 676.305  11
   6   4  -2 301.672 421.815   5
   6  -4  -1 151.015 347.620   5
  -6  -4   1-184.803 488.818  11
  -6   4   1 272.270 698.011  11
   6   4  -1 251.998 445.156   5
  -6  -4   0 38.1388 500.377  11
   6   4   0 752.200 370.249   5
  -6  -4  -1-224.933 369.026  11
  -6   4  -1-285.658 457.966  11
   6   5  -4 613.692 368.575   5
   6   5  -3-101.294 315.331   5
  -6  -5   3-1444.42 533.693  11
  -6  -5   2-430.970 437.123  11
  -6   5   2 550.281 582.933  11
   6   5  -2 692.286 393.642   5
  -6  -5   1-193.846 369.051  11
  -6   5   1-37.5980 554.734  11
   6   5  -1 239.674 446.191   5
  -6  -5   0 172.476 432.736  11
  -6   5   0 280.871 446.898  11
   6   5   0 236.746 369.213   5
   6   6  -4-1183.24 425.079   5
   6   6  -3-124.340 304.571   5
   6   6  -2 215.466 315.458   5
   6   6  -1 537.257 458.797   5
   6   7  -3 213.578 335.571   5
   6   7  -2 579.533 327.672   5
   6   7  -1-380.405 373.919   5
   6   8  -2-257.624 295.796   5
   0   0   0    0.00    0.00   0
TITL exp_108-2qum in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184   5.008222  20.727643  11.154871  90.0000  96.9980  90.0000
ZERR    5.00   0.000863   0.003755   0.001383   0.0000   0.0150   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 55.00 50.00 5.00 5.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              44507
_shelx_res_file
;
TITL exp_108-2qum_a.res in P2(1)/n
    exp_108-2qum.res
    created by SHELXL-2016/6 at 01:16:16 on 26-Sep-2024
REM Old TITL exp_108-2qum in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.188, Rweak 0.553, Alpha 0.040
REM <I/s> 0.514 for 36 systematic absences, Orientation as input
REM Formula found by SHELXT: C13 N3 O
CELL 1.54184 5.008222 20.727643 11.154871 90 96.998 90
ZERR 4 0.000863 0.003755 0.001383 0 0.015 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 52 48 8 8
EQIV $1 1-X,1-Y,1-Z
EQIV $2 -X,1-Y,-Z
EQIV $3 0.5+X,1.5-Y,-0.5+Z
EQIV $4 0.5+X,1.5-Y,0.5+Z
L.S. 10 0 0
PLAN  40
HTAB C3 N1_$4
HTAB C1 O1_$3
HTAB C11 O2_$2
HTAB C13 O1_$1
CONF
HTAB N2 N1
HTAB C8 O1
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT -2 140
OMIT 0 2 0
OMIT 0 4 0
REM <olex2.extras>
REM <HklSrc "%.\\exp_108-2qum.hkl">
REM </olex2.extras>
WGHT    0.037300
EXTI    0.001660
FVAR       7.28397
O1    4    0.780440    0.642477    0.535491    11.00000    0.08222    0.07937 =
         0.04917    0.00422    0.00185   -0.01235
O2    4   -0.090395    0.469142    0.177436    11.00000    0.07619    0.07702 =
         0.06539   -0.00852    0.00447   -0.01576
N2    3    0.673172    0.655478    0.332415    11.00000    0.07116    0.06564 =
         0.04017    0.00296   -0.00331   -0.00615
AFIX  43
H2    2    0.709512    0.679337    0.273443    11.00000   -1.20000
AFIX   0
N1    3    1.027576    0.749100    0.327084    11.00000    0.06811    0.06548 =
         0.04532    0.00276    0.00121    0.00461
C10   1    0.092622    0.514512    0.224293    11.00000    0.05478    0.06310 =
         0.05635   -0.00596    0.00000   -0.00154
C6    1    0.811571    0.669591    0.439787    11.00000    0.06362    0.05960 =
         0.04878   -0.00377    0.00127    0.00708
C7    1    0.476741    0.607411    0.301282    11.00000    0.05578    0.05737 =
         0.04975   -0.00550   -0.00280    0.00407
C5    1    1.017091    0.721588    0.434999    11.00000    0.05708    0.05547 =
         0.04401   -0.00191    0.00023    0.00660
C4    1    1.185209    0.738393    0.537282    11.00000    0.06447    0.06864 =
         0.04403    0.00164    0.00116   -0.00015
AFIX  43
H4    2    1.171623    0.718024    0.610576    11.00000   -1.20000
AFIX   0
C9    1    0.161909    0.526332    0.345280    11.00000    0.06411    0.07670 =
         0.05540   -0.00349    0.01434   -0.00815
AFIX  43
H9    2    0.079459    0.503135    0.401950    11.00000   -1.20000
AFIX   0
C1    1    1.210758    0.795711    0.322053    11.00000    0.07512    0.07211 =
         0.05666    0.01105    0.01169    0.00588
AFIX  43
H1    2    1.220637    0.815677    0.248061    11.00000   -1.20000
AFIX   0
C3    1    1.373419    0.785891    0.528731    11.00000    0.06607    0.07818 =
         0.05146   -0.00618   -0.00385   -0.00812
AFIX  43
H3    2    1.491329    0.797526    0.596193    11.00000   -1.20000
AFIX   0
C8    1    0.352907    0.572356    0.383486    11.00000    0.06786    0.08306 =
         0.04583   -0.00703    0.00646   -0.00175
AFIX  43
H8    2    0.398288    0.579727    0.465682    11.00000   -1.20000
AFIX   0
C12   1    0.405195    0.595418    0.179398    11.00000    0.08164    0.07161 =
         0.05084    0.00760   -0.00416   -0.01357
AFIX  43
H12   2    0.486200    0.618804    0.122515    11.00000   -1.20000
AFIX   0
C2    1    1.386357    0.816021    0.420184    11.00000    0.07391    0.07123 =
         0.06171   -0.00454    0.00950   -0.01245
AFIX  43
H2A   2    1.509095    0.849017    0.412757    11.00000   -1.20000
AFIX   0
C11   1    0.216187    0.549435    0.141562    11.00000    0.08481    0.08327 =
         0.04714    0.00328   -0.00763   -0.01359
AFIX  43
H11   2    0.171226    0.541804    0.059426    11.00000   -1.20000
AFIX   0
C13   1   -0.242083    0.436980    0.258830    11.00000    0.06409    0.07757 =
         0.09238   -0.00119    0.01256   -0.00927
AFIX 137
H13A  2   -0.372539    0.409360    0.214373    11.00000   -1.50000
H13B  2   -0.332549    0.468255    0.302912    11.00000   -1.50000
H13C  2   -0.123774    0.411569    0.314264    11.00000   -1.50000
AFIX   0
HKLF 4
REM  exp_108-2qum_a.res in P2(1)/n
REM R1 =  0.0609 for     975 Fo > 4sig(Fo)  and  0.1546 for all    2166 data
REM    156 parameters refined using      0 restraints
END
WGHT      0.0373      0.0000
REM Highest difference peak  0.152,  deepest hole -0.159,  1-sigma level  0.037
Q1    1   1.4930  0.7161  0.4538  11.00000  0.05    0.15
Q2    1  -0.1014  0.5798  0.2943  11.00000  0.05    0.14
Q3    1   1.6694  0.7415  0.5765  11.00000  0.05    0.12
Q4    1   1.0218  0.7597  0.5245  11.00000  0.05    0.12
Q5    1   0.4969  0.5851  0.4829  11.00000  0.05    0.11
Q6    1   0.5051  0.5350  0.0647  11.00000  0.05    0.11
Q7    1  -0.3400  0.3972  0.1877  11.00000  0.05    0.11
Q8    1   1.7986  0.7823  0.5184  11.00000  0.05    0.11
Q9    1   1.0153  0.7390  0.3821  11.00000  0.05    0.11
Q10   1   0.9503  0.6472  0.6186  11.00000  0.05    0.11
Q11   1   0.5532  0.6971  0.5932  11.00000  0.05    0.11
Q12   1   0.8134  0.7263  0.2956  11.00000  0.05    0.11
Q13   1   1.1854  0.7178  0.5797  11.00000  0.05    0.11
Q14   1   0.7901  0.5786  0.4926  11.00000  0.05    0.11
Q15   1   1.3585  0.7829  0.3634  11.00000  0.05    0.11
Q16   1  -0.3373  0.4978  0.1255  11.00000  0.05    0.11
Q17   1   1.4022  0.7785  0.6751  11.00000  0.05    0.11
Q18   1   1.6046  0.7425  0.4968  11.00000  0.05    0.11
Q19   1  -0.4625  0.4825  0.0827  11.00000  0.05    0.10
Q20   1  -0.2270  0.5394  0.1869  11.00000  0.05    0.10
Q21   1   0.1785  0.4956  0.4457  11.00000  0.05    0.10
Q22   1   1.7639  0.8598  0.5113  11.00000  0.05    0.10
Q23   1   0.5441  0.7158  0.2869  11.00000  0.05    0.10
Q24   1   0.2313  0.5074  0.2066  11.00000  0.05    0.10
Q25   1   1.3949  0.8215  0.6125  11.00000  0.05    0.10
Q26   1   0.6026  0.6590  0.5120  11.00000  0.05    0.10
Q27   1   0.1238  0.4749  0.4188  11.00000  0.05    0.10
Q28   1  -0.4059  0.4184  0.0910  11.00000  0.05    0.10
Q29   1   1.1784  0.7178  0.4790  11.00000  0.05    0.10
Q30   1  -0.0839  0.4954  0.3955  11.00000  0.05    0.10
Q31   1   0.8454  0.7962  0.3013  11.00000  0.05    0.10
Q32   1   0.5401  0.6218  0.0887  11.00000  0.05    0.10
Q33   1   0.6512  0.5792  0.1374  11.00000  0.05    0.10
Q34   1   0.3536  0.4999 -0.0157  11.00000  0.05    0.10
Q35   1  -0.0894  0.5805  0.3971  11.00000  0.05    0.10
Q36   1  -0.1346  0.4872  0.3762  11.00000  0.05    0.10
Q37   1   0.8215  0.6423  0.2540  11.00000  0.05    0.10
Q38   1   0.4045  0.6167  0.2440  11.00000  0.05    0.10
Q39   1   0.6734  0.5569  0.5691  11.00000  0.05    0.09
Q40   1   0.2942  0.5044  0.1280  11.00000  0.05    0.09
;
_shelx_res_checksum              91700
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
O O1 0.7804(5) 0.64248(12) 0.5355(2) 0.0708(8) Uani d 1 . .
O O2 -0.0904(5) 0.46914(13) 0.1774(2) 0.0732(8) Uani d 1 . .
N N2 0.6732(5) 0.65548(14) 0.3324(2) 0.0598(8) Uani d 1 . .
H H2 0.709512 0.679337 0.273443 0.072 Uiso calc 1 . .
N N1 1.0276(6) 0.74910(15) 0.3271(2) 0.0601(8) Uani d 1 . .
C C10 0.0926(7) 0.51451(18) 0.2243(3) 0.0586(10) Uani d 1 . .
C C6 0.8116(7) 0.66959(18) 0.4398(3) 0.0578(10) Uani d 1 . .
C C7 0.4767(6) 0.60741(18) 0.3013(3) 0.0551(10) Uani d 1 . .
C C5 1.0171(7) 0.72159(18) 0.4350(3) 0.0527(9) Uani d 1 . .
C C4 1.1852(7) 0.73839(18) 0.5373(3) 0.0595(10) Uani d 1 . .
H H4 1.171623 0.718024 0.610576 0.071 Uiso calc 1 . .
C C9 0.1619(7) 0.52633(19) 0.3453(3) 0.0648(11) Uani d 1 . .
H H9 0.079459 0.503135 0.401950 0.078 Uiso calc 1 . .
C C1 1.2108(7) 0.79571(19) 0.3221(3) 0.0677(11) Uani d 1 . .
H H1 1.220637 0.815677 0.248061 0.081 Uiso calc 1 . .
C C3 1.3734(7) 0.78589(19) 0.5287(3) 0.0661(11) Uani d 1 . .
H H3 1.491329 0.797526 0.596193 0.079 Uiso calc 1 . .
C C8 0.3529(7) 0.5724(2) 0.3835(3) 0.0656(11) Uani d 1 . .
H H8 0.398288 0.579727 0.465682 0.079 Uiso calc 1 . .
C C12 0.4052(7) 0.59542(19) 0.1794(3) 0.0690(11) Uani d 1 . .
H H12 0.486200 0.618804 0.122515 0.083 Uiso calc 1 . .
C C2 1.3864(7) 0.81602(19) 0.4202(3) 0.0688(11) Uani d 1 . .
H H2A 1.509095 0.849017 0.412757 0.083 Uiso calc 1 . .
C C11 0.2162(7) 0.5494(2) 0.1416(3) 0.0730(12) Uani d 1 . .
H H11 0.171226 0.541804 0.059426 0.088 Uiso calc 1 . .
C C13 -0.2421(7) 0.43698(19) 0.2588(3) 0.0778(12) Uani d 1 . .
H H13A -0.372539 0.409360 0.214373 0.117 Uiso calc 1 . .
H H13B -0.332549 0.468255 0.302912 0.117 Uiso calc 1 . .
H H13C -0.123774 0.411569 0.314264 0.117 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
O1 0.0822(19) 0.079(2) 0.0492(14) -0.0123(15) 0.0019(13) 0.0042(13)
O2 0.0762(18) 0.077(2) 0.0654(16) -0.0158(16) 0.0045(14) -0.0085(14)
N2 0.071(2) 0.066(2) 0.0402(15) -0.0061(17) -0.0033(15) 0.0030(14)
N1 0.068(2) 0.065(2) 0.0453(17) 0.0046(18) 0.0012(14) 0.0028(15)
C10 0.055(2) 0.063(3) 0.056(2) -0.002(2) 0.0000(18) -0.0060(19)
C6 0.064(2) 0.060(3) 0.049(2) 0.007(2) 0.0013(18) -0.0038(18)
C7 0.056(2) 0.057(3) 0.050(2) 0.004(2) -0.0028(18) -0.0055(18)
C5 0.057(2) 0.055(3) 0.0440(19) 0.0066(19) 0.0002(17) -0.0019(17)
C4 0.064(2) 0.069(3) 0.0440(19) 0.000(2) 0.0012(18) 0.0016(18)
C9 0.064(2) 0.077(3) 0.055(2) -0.008(2) 0.0143(19) -0.003(2)
C1 0.075(3) 0.072(3) 0.057(2) 0.006(2) 0.012(2) 0.011(2)
C3 0.066(2) 0.078(3) 0.051(2) -0.008(2) -0.0039(19) -0.006(2)
C8 0.068(3) 0.083(3) 0.046(2) -0.002(2) 0.0065(19) -0.007(2)
C12 0.082(3) 0.072(3) 0.051(2) -0.014(2) -0.004(2) 0.0076(19)
C2 0.074(3) 0.071(3) 0.062(2) -0.012(2) 0.010(2) -0.005(2)
C11 0.085(3) 0.083(3) 0.047(2) -0.014(2) -0.008(2) 0.003(2)
C13 0.064(3) 0.078(3) 0.092(3) -0.009(2) 0.013(2) -0.001(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
C10 O2 C13 . . 117.6(3) ?
C6 N2 H2 . . 115.0 ?
C6 N2 C7 . . 129.9(3) ?
C7 N2 H2 . . 115.0 ?
C1 N1 C5 . . 116.6(3) ?
O2 C10 C9 . . 125.0(3) ?
O2 C10 C11 . . 116.0(3) ?
C9 C10 C11 . . 118.9(3) ?
O1 C6 N2 . . 124.6(4) ?
O1 C6 C5 . . 121.3(3) ?
N2 C6 C5 . . 114.1(3) ?
C8 C7 N2 . . 124.4(3) ?
C8 C7 C12 . . 118.4(3) ?
C12 C7 N2 . . 117.2(3) ?
N1 C5 C6 . . 116.2(3) ?
N1 C5 C4 . . 123.4(3) ?
C4 C5 C6 . . 120.4(3) ?
C5 C4 H4 . . 120.7 ?
C3 C4 C5 . . 118.6(3) ?
C3 C4 H4 . . 120.7 ?
C10 C9 H9 . . 119.7 ?
C10 C9 C8 . . 120.6(3) ?
C8 C9 H9 . . 119.7 ?
N1 C1 H1 . . 118.0 ?
N1 C1 C2 . . 124.0(3) ?
C2 C1 H1 . . 118.0 ?
C4 C3 H3 . . 120.2 ?
C2 C3 C4 . . 119.6(3) ?
C2 C3 H3 . . 120.2 ?
C7 C8 C9 . . 120.7(3) ?
C7 C8 H8 . . 119.6 ?
C9 C8 H8 . . 119.6 ?
C7 C12 H12 . . 119.6 ?
C11 C12 C7 . . 120.8(4) ?
C11 C12 H12 . . 119.6 ?
C1 C2 H2A . . 121.1 ?
C3 C2 C1 . . 117.8(4) ?
C3 C2 H2A . . 121.1 ?
C10 C11 H11 . . 119.7 ?
C12 C11 C10 . . 120.5(3) ?
C12 C11 H11 . . 119.7 ?
O2 C13 H13A . . 109.5 ?
O2 C13 H13B . . 109.5 ?
O2 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C6 . 1.233(4) ?
O2 C10 . 1.371(4) ?
O2 C13 . 1.419(4) ?
N2 H2 . 0.8600 ?
N2 C6 . 1.341(4) ?
N2 C7 . 1.413(4) ?
N1 C5 . 1.339(4) ?
N1 C1 . 1.338(4) ?
C10 C9 . 1.374(4) ?
C10 C11 . 1.378(5) ?
C6 C5 . 1.496(5) ?
C7 C8 . 1.376(5) ?
C7 C12 . 1.386(4) ?
C5 C4 . 1.378(4) ?
C4 H4 . 0.9300 ?
C4 C3 . 1.374(5) ?
C9 H9 . 0.9300 ?
C9 C8 . 1.381(5) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.384(4) ?
C3 H3 . 0.9300 ?
C3 C2 . 1.371(4) ?
C8 H8 . 0.9300 ?
C12 H12 . 0.9300 ?
C12 C11 . 1.373(5) ?
C2 H2A . 0.9300 ?
C11 H11 . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
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
N2 H2 N1 . 0.86 2.18 2.635(4) 112.8
C1 H1 O1 4_675 0.93 2.58 3.500(4) 172.5
C3 H3 N1 4_676 0.93 2.74 3.402(4) 129.3
C8 H8 O1 . 0.93 2.37 2.947(4) 120.4
C11 H11 O2 3_565 0.93 2.63 3.558(4) 172.8
C13 H13C O1 3_666 0.96 2.51 3.468(4) 172.9
C13 H13B Cg1 1_455 0.96 2.71 3.500(4) 140
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C6 C5 N1 . . . . -177.9(3) ?
O1 C6 C5 C4 . . . . 2.9(5) ?
O2 C10 C9 C8 . . . . 178.7(3) ?
O2 C10 C11 C12 . . . . -179.1(3) ?
N2 C6 C5 N1 . . . . 3.1(4) ?
N2 C6 C5 C4 . . . . -176.1(3) ?
N2 C7 C8 C9 . . . . 179.8(3) ?
N2 C7 C12 C11 . . . . 179.9(3) ?
N1 C5 C4 C3 . . . . 0.1(5) ?
N1 C1 C2 C3 . . . . 0.8(6) ?
C10 C9 C8 C7 . . . . 0.2(6) ?
C6 N2 C7 C8 . . . . 12.7(6) ?
C6 N2 C7 C12 . . . . -167.5(3) ?
C6 C5 C4 C3 . . . . 179.2(3) ?
C7 N2 C6 O1 . . . . -2.8(6) ?
C7 N2 C6 C5 . . . . 176.1(3) ?
C7 C12 C11 C10 . . . . 0.4(6) ?
C5 N1 C1 C2 . . . . 0.4(5) ?
C5 C4 C3 C2 . . . . 1.2(5) ?
C4 C3 C2 C1 . . . . -1.6(6) ?
C9 C10 C11 C12 . . . . -0.1(6) ?
C1 N1 C5 C6 . . . . 179.9(3) ?
C1 N1 C5 C4 . . . . -0.9(5) ?
C8 C7 C12 C11 . . . . -0.3(6) ?
C12 C7 C8 C9 . . . . 0.0(6) ?
C11 C10 C9 C8 . . . . -0.2(6) ?
C13 O2 C10 C9 . . . . 7.5(5) ?
C13 O2 C10 C11 . . . . -173.6(3) ?