#------------------------------------------------------------------------------
#$Date: 2021-08-25 05:10:51 +0300 (Wed, 25 Aug 2021) $
#$Revision: 268201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243904.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_2243904
loop_
_publ_author_name
'Xu, Xiaowen'
'Hoogenboom, Richard'
'Van Hecke, Kristof'
_publ_section_title
;
Crystal structures of three
N-(pyridine-2-carbonyl)pyridine-2-carboxamides as potential
ligands for supramolecular chemistry
;
_journal_coeditor_code VM2252
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989021008562
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac 'C12 H9 N3 O2'
_chemical_formula_moiety 'C12 H9 N3 O2'
_chemical_formula_sum 'C12 H9 N3 O2'
_chemical_formula_weight 227.22
_chemical_name_systematic
;
N-(Pyridine-2-carbonyl)pyridine-2-carboxamide
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 33
_space_group_name_Hall 'P 2c -2n'
_space_group_name_H-M_alt 'P n a 21'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.2689(6)
_cell_length_b 12.8086(7)
_cell_length_c 4.9983(2)
_cell_measurement_reflns_used 4719
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 74.0080
_cell_measurement_theta_min 4.2110
_cell_volume 1041.55(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0761
_diffrn_reflns_av_unetI/netI 0.0421
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 6
_diffrn_reflns_limit_l_min -5
_diffrn_reflns_number 8626
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 75.324
_diffrn_reflns_theta_min 4.393
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.849
_exptl_absorpt_correction_T_max 0.563
_exptl_absorpt_correction_T_min 0.187
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.449
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 472
_exptl_crystal_size_max 0.202
_exptl_crystal_size_mid 0.116
_exptl_crystal_size_min 0.057
_refine_diff_density_max 0.318
_refine_diff_density_min -0.299
_refine_ls_abs_structure_details
;
Flack x determined using 673 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.0(3)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 157
_refine_ls_number_reflns 2028
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.071
_refine_ls_R_factor_all 0.0656
_refine_ls_R_factor_gt 0.0597
_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^)+(0.1236P)^2^+0.0215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1590
_refine_ls_wR_factor_ref 0.1700
_reflns_number_gt 1831
_reflns_number_total 2028
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2252sup1.cif
_cod_data_source_block 1
_cod_original_cell_volume 1041.56(8)
_cod_database_code 2243904
_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 -4 1984.48 644.281 10
0 0 -3-167.217 198.115 10
0 0 -2 17826.4 1163.59 10
0 0 -1-20.9559 117.332 10
0 0 1 13.8379 99.0381 1
0 0 1 8.25820 77.9846 19
0 0 2 16965.6 986.707 1
0 0 2 14780.5 872.590 19
0 0 3-67.9335 224.158 1
0 0 4 1909.30 574.073 1
0 0 4 2023.62 359.362 6
0 0 4 2230.90 664.701 3
0 0 5 17.1395 167.766 6
0 0 5 97.6252 148.284 4
0 0 5 1.45843 98.7244 14
0 0 6 958.111 148.716 14
0 0 6 667.617 131.942 6
0 0 6 877.820 152.804 4
0 -1 -4-642.434 372.349 10
0 1 -3 28027.3 1808.87 10
0 -1 -3 28405.9 1952.74 10
0 1 -2 177.980 157.832 10
0 1 -2 13.7990 97.4371 9
0 -1 -2 0.68674 198.594 10
0 1 -1 111084. 1860.35 10
0 1 -1 110304. 1356.12 9
0 1 0 7.06620 28.0442 8
0 1 1 108319. 1657.34 1
0 -1 1 105828. 1980.41 19
0 -1 1 105632. 1665.79 1
0 -1 2 17.8030 154.725 19
0 1 2 51.9099 62.7196 19
0 1 2 31.5852 155.397 1
0 -1 2 13.1706 184.581 1
0 1 3 30433.1 1792.85 1
0 -1 3 29075.1 1759.69 1
0 1 4-208.576 255.800 3
0 1 4-49.6549 104.416 6
0 1 4 404.356 227.048 1
0 -1 4-175.316 261.677 1
0 -1 4 225.085 174.673 6
0 -1 4 395.009 261.773 3
0 -1 4 147.896 151.738 14
0 1 5 768.836 288.579 4
0 -1 5 642.015 254.788 4
0 1 5 2103.27 332.765 6
0 -1 5 2492.33 365.429 6
0 1 5 2050.02 306.329 14
0 -1 5 2045.16 305.236 14
0 1 6 58.9207 57.4144 14
0 1 6-6.53859 64.0169 4
0 -1 6 6.56452 59.5082 4
0 -1 6 149.506 79.9013 14
0 -1 6-56.3064 65.3537 6
0 1 6-35.2426 72.6651 6
0 -2 -4 5352.46 1059.07 10
0 2 -4 4925.47 856.571 18
0 2 -3-1.81085 167.913 10
0 -2 -3-372.613 287.809 10
0 -2 -2 82584.8 2635.18 10
0 2 -2 77191.4 1664.98 9
0 2 -2 80142.1 2248.38 10
0 2 -1 87.0174 97.5391 9
0 -2 0 26016.4 865.619 19
0 2 0 25614.1 611.803 8
0 -2 1 89.4800 144.913 19
0 2 1 64.6541 103.601 1
0 -2 1 0.94457 93.0505 1
0 2 2 85167.4 2254.84 1
0 -2 2 77301.5 2562.38 19
0 -2 2 81077.4 2206.67 1
0 2 3-115.577 247.521 1
0 -2 3 151.964 150.315 19
0 -2 3 13.3992 219.160 1
0 2 3 22.8797 197.086 8
0 2 4 4513.50 875.046 8
0 -2 4 5700.29 1018.69 1
0 2 4 6183.51 1086.32 3
0 -2 4 6695.56 549.228 14
0 -2 4 7097.58 646.536 6
0 2 4 6504.39 1068.50 1
0 2 4 6683.55 631.245 6
0 -2 4 5195.74 998.500 3
0 -2 5-23.8510 130.632 14
0 2 5-111.915 147.343 6
0 -2 5 106.423 144.299 6
0 -2 5-31.2268 151.787 4
0 2 5-284.310 136.157 14
0 2 5-113.533 155.670 4
0 2 6 1716.95 185.102 14
0 -2 6 736.080 134.183 6
0 -2 6 1520.29 189.273 14
0 -2 6 1312.65 174.053 4
0 2 6 1076.22 163.507 6
0 2 6 1896.76 220.272 4
0 3 -4 573.092 278.740 18
0 -3 -4-1179.64 593.796 10
0 -3 -3 1236.83 468.877 10
0 3 -3 875.178 321.796 18
0 3 -2-50.8733 141.429 18
0 -3 -2-63.7051 193.751 10
0 3 -2-42.7157 104.937 9
0 3 -1 988912. 5945.16 9
0 -3 0-8.03023 157.980 19
0 3 0 75.6897 97.1092 8
0 3 1 993751. 6649.48 8
0 -3 1 993981. 5364.06 1
0 3 1 979846. 5249.12 1
0 3 2 13.9046 129.777 1
0 -3 2-54.3993 232.970 19
0 -3 2 4.45213 166.394 1
0 3 2-8.92656 182.901 8
0 -3 3 835.081 401.572 19
0 3 3 574.189 284.847 8
0 3 3 520.874 340.756 3
0 3 3 959.680 340.834 1
0 -3 3 858.490 329.592 1
0 -3 4-30.3310 120.324 6
0 -3 4-450.987 347.279 1
0 3 4-1022.36 415.349 8
0 -3 4 14.8846 80.0733 14
0 3 4-85.3083 207.464 6
0 -3 4-450.303 308.598 3
0 3 4-480.386 305.402 3
0 -3 5 2037.38 311.813 6
0 3 5 951.453 267.760 4
0 3 5 2196.61 347.130 6
0 -3 5 1713.84 286.575 14
0 -3 5 504.204 230.590 4
0 3 6-83.5208 58.2422 4
0 -3 6-27.1933 49.2849 4
0 3 6-9.79558 34.0528 6
0 -3 6 86.5853 55.2132 6
0 3 6-27.8977 44.7884 14
0 -3 6 4.36378 52.4222 14
0 4 -4 2036.71 534.021 18
0 -4 -4 1505.85 586.674 10
0 4 -3-441.091 228.414 18
0 -4 -3-139.764 380.750 10
0 4 -2 158446. 2773.18 9
0 4 -2 155953. 3181.11 18
0 -4 -2 152314. 3810.98 10
0 4 -1-27.6031 127.864 9
0 -4 -1 5.96607 133.662 10
0 -4 0 9587.83 798.138 19
0 4 0 9665.54 555.608 8
0 4 1-54.5382 151.721 8
0 4 1 141.613 95.8726 1
0 4 1-9.62241 86.0951 3
0 -4 1 18.2567 89.1391 1
0 4 2 173728. 3397.69 1
0 -4 2 162674. 4465.13 19
0 4 2 164845. 3663.37 8
0 -4 2 173840. 3373.29 1
0 -4 3 132.827 185.204 3
0 4 3 614.573 298.759 1
0 4 3 25.8701 117.001 8
0 4 3 44.1826 174.215 3
0 -4 3 366.355 268.101 19
0 -4 3 338.126 271.508 1
0 -4 4 2337.78 684.831 3
0 4 4 1979.34 343.641 6
0 -4 4-98.2126 165.002 4
0 4 4 1934.03 583.109 8
0 -4 4 1580.18 310.752 6
0 4 4 61.3116 179.492 4
0 4 4 2743.17 736.149 1
0 -4 4 1624.87 532.472 1
0 -4 4 2015.06 316.284 14
0 4 4 1205.68 440.241 3
0 -4 5 154.501 128.000 14
0 -4 5 98.1773 119.458 4
0 4 5-76.2598 106.919 4
0 4 5 28.8650 97.5796 6
0 -4 5-57.2668 121.523 6
0 -4 6 559.681 110.210 14
0 5 -3 13936.8 1258.92 18
0 -5 -3 12792.6 1458.56 10
0 5 -2-37.9014 163.353 18
0 -5 -2 164.704 243.468 10
0 -5 -1 49648.0 1781.48 10
0 5 -1 45316.1 1451.79 8
0 5 -1 48247.2 1699.17 9
0 5 0 72.0651 114.783 8
0 5 1 37567.5 1007.41 1
0 -5 1 36357.9 948.354 1
0 -5 1 39730.6 1115.94 3
0 5 1 33396.1 934.893 3
0 5 1 46189.3 1595.53 8
0 -5 1 47890.7 2269.79 19
0 -5 2 146.815 140.880 1
0 5 2-61.6771 153.550 3
0 5 2 12.7315 169.461 8
0 -5 2-11.4915 189.050 19
0 -5 2-7.62208 148.447 3
0 5 2 49.0392 131.315 1
0 5 3 14861.0 1390.83 1
0 5 3 13941.9 1330.22 3
0 5 3 15101.1 1382.18 8
0 -5 3 10590.2 631.453 14
0 -5 3 13105.7 1276.67 1
0 -5 3 12414.1 1332.33 3
0 -5 4 33.8379 109.519 4
0 -5 4 60.1065 96.6943 14
0 5 4-79.3839 138.442 4
0 5 4 85.3182 92.4916 6
0 -5 4-1.30112 123.966 6
0 5 4-49.7519 144.484 12
0 -5 5 345.488 134.504 14
0 5 5 345.482 123.365 6
0 5 5 136.732 86.6786 4
0 -5 5 139.743 94.1882 4
0 -5 5 395.261 128.651 6
0 -6 -3-68.1587 156.381 13
0 -6 -3 67.0023 227.459 10
0 -6 -2 126812. 3880.34 10
0 6 -2 115843. 2898.11 9
0 -6 -1 86.8329 192.952 10
0 6 -1 217.727 136.354 8
0 6 -1-102.102 137.686 9
0 -6 0 99622.5 2357.30 10
0 6 0 88144.8 2132.40 8
0 -6 1-30.4191 249.867 19
0 6 1-25.3368 128.971 8
0 6 2 118981. 3233.02 8
0 -6 2 132852. 4760.75 19
0 -6 3-21.1207 82.9510 14
0 6 3-43.4996 91.3502 12
0 -6 4 8104.25 625.734 14
0 6 4 7574.65 596.941 12
0 -6 5-104.546 112.553 14
0 -6 5-79.5518 106.965 16
0 -7 -4-162.093 119.154 13
0 -7 -3 25834.5 2215.13 10
0 -7 -3 21768.5 1116.45 13
0 -7 -2 336.921 274.970 10
0 7 -2 68.8016 201.223 9
0 7 -1 20524.4 1400.77 9
0 7 -1 17893.7 1182.21 8
0 -7 0-75.8413 126.012 10
0 7 0-27.9259 115.097 8
0 7 1 22721.0 1302.15 8
0 7 2 260.481 198.485 8
0 -7 3 24566.7 1057.08 14
0 7 3 26839.6 1884.85 8
0 7 3 24390.8 971.567 12
0 -7 4-34.6841 123.916 14
0 7 4-97.1016 110.902 12
0 -7 5 450.075 198.200 16
0 -7 5 5179.78 444.914 14
0 -8 -4 1944.81 302.936 13
0 -8 -3 7.52960 144.077 13
0 -8 -3 74.4714 347.410 10
0 8 -2 5825.35 796.368 9
0 -8 -2 5284.78 569.085 13
0 -8 -2 7434.58 1132.80 10
0 -8 -1-1.03703 214.552 10
0 8 -1-57.5384 274.238 9
0 8 0 79016.0 2487.58 8
0 -8 0 80857.7 2694.93 10
0 8 1-3.89319 117.441 8
0 8 2 5594.33 486.239 17
0 8 2 5361.03 417.150 12
0 -8 2 4848.06 494.112 14
0 -8 3-81.7785 162.682 14
0 8 3 2.90969 80.8134 12
0 8 3 228.273 185.828 8
0 8 4 1899.15 290.512 12
0 -8 4 2145.53 338.230 14
0 -8 5 27.1526 62.9508 16
0 -8 5 25.0347 76.0181 14
0 -9 -4 143.157 103.078 13
0 -9 -3 6250.11 613.208 13
0 -9 -2 195.975 156.892 13
0 -9 -2 322.367 266.640 10
0 9 -1 23364.4 1803.10 9
0 -9 -1 26731.7 1973.80 10
0 9 0-108.531 308.804 9
0 9 0-200.572 164.111 8
0 9 1 18461.2 887.592 17
0 9 1 20425.8 803.134 12
0 9 2 4.09565 68.3436 12
0 9 2 315.228 227.610 8
0 -9 2-84.5775 176.316 14
0 9 2 209.637 127.291 17
0 -9 3 4808.72 525.856 14
0 9 3 5841.07 463.838 12
0 -9 4-134.363 160.228 14
0 9 4-13.2232 86.0578 12
0 -9 5 101.907 62.2394 16
0 -10 -4 201.905 98.4243 13
0 -10 -3-1.42155 127.279 13
0 -10 -2 12270.5 922.451 13
0 10 -1 231.965 187.699 9
0 10 0 9119.73 1024.93 8
0 10 0 8805.85 1273.80 9
0 10 1 95.7823 99.5094 12
0 10 1-58.8374 97.8883 17
0 10 1 97.0852 158.890 8
0 10 2 12528.7 668.287 12
0 10 2 13095.0 817.267 17
0 10 3 68.3093 97.8075 12
0 10 4 294.373 117.066 12
0 -10 4-50.4951 99.9515 16
0 -11 -4-22.6344 71.1761 13
0 -11 -3 10230.8 722.790 13
0 -11 -2-7.63007 161.318 13
0 11 0-296.207 211.422 8
0 11 0-164.710 269.261 9
0 11 1 22426.3 1052.26 17
0 11 1 22528.1 918.244 12
0 11 2-8.31197 98.1493 12
0 -11 3 405.611 160.719 16
0 11 3 9014.68 535.928 12
0 -11 4 101.817 79.3705 16
0 -11 4-47.0465 66.9102 15
0 -12 -3 45.8197 114.167 13
0 -12 -2 9138.10 774.407 13
0 -12 -1-43.2518 204.668 13
0 12 0 952.312 216.565 12
0 12 1-135.582 150.297 17
0 12 1 27.5611 97.6996 12
0 12 2 9458.51 574.551 12
0 12 3-7.05775 86.2805 12
0 -13 -3 72.8006 100.735 13
0 -13 -2 84.2080 141.300 13
0 -13 -1 13207.2 923.376 13
0 -13 0-55.1461 193.873 13
0 13 0 5.87590 92.5302 12
0 13 1 14174.3 697.923 12
0 13 2-16.1192 89.0165 12
0 13 3 37.6547 71.9353 12
0 -14 -3 0.76663 53.8434 13
0 -14 -2 1044.28 217.467 13
0 14 -1 79.9394 74.3376 12
0 -14 -1 13.2567 128.588 13
0 -14 0 11898.8 726.375 13
0 14 0 15098.5 638.082 12
0 14 1-31.7137 78.1869 12
0 14 2 1067.24 170.856 12
0 14 3 15.1250 36.0174 12
0 -15 -2-38.5622 70.2588 13
0 -15 -1 124.568 77.3013 13
0 15 0 43.1033 41.8419 12
0 15 1 245.448 74.6746 12
0 15 2 47.0863 37.4958 12
1 0 -4-926.697 497.500 10
1 0 -3 9.06789 275.026 10
-1 0 -3-371.220 271.807 10
-1 0 -2 253.729 198.907 10
1 0 -2-138.547 269.885 10
1 0 -1 65.9289 80.2704 9
-1 0 -1-4.43658 106.833 10
1 0 1-9.85850 81.2917 19
-1 0 1-19.2865 118.263 19
1 0 1-3.29447 105.893 1
1 0 2-49.1724 158.776 1
-1 0 2-69.1776 193.820 19
1 0 2 45.0886 123.476 19
-1 0 2-6.55754 165.464 1
1 0 3 66.1918 222.437 3
-1 0 3 153.103 160.573 1
1 0 3 45.9225 210.802 1
1 0 4-47.0472 231.199 1
1 0 4-6.91177 106.681 6
1 0 4-150.223 203.292 3
-1 0 4-13.1338 262.925 1
-1 0 4-407.943 312.789 3
1 0 5 133.882 158.125 6
1 0 5-106.486 107.396 14
-1 0 5 287.628 178.483 6
1 0 5 200.592 189.009 4
-1 0 5 91.7812 163.499 4
-1 0 5-74.3605 121.111 14
1 0 6-45.8153 76.8582 4
1 0 6 85.2927 64.1940 14
-1 0 6-7.62184 53.8769 14
-1 0 6-18.8373 81.7297 4
1 0 6-30.1578 65.9605 6
-1 0 6-42.9236 71.8855 6
1 -1 -4 1689.18 654.025 10
-1 -1 -4 2156.75 653.070 10
1 1 -4 2133.11 608.619 10
1 -1 -3 38144.5 2297.34 10
1 1 -3 38711.8 2177.02 10
-1 1 -3 36714.3 2012.16 10
-1 -1 -3 36996.2 2181.94 10
-1 1 -2 9044.38 766.960 10
1 1 -2 9439.90 634.414 9
-1 -1 -2 9846.64 872.156 10
1 1 -2 9711.95 867.750 10
1 -1 -2 9163.00 903.453 10
1 1 -1 12814.3 550.075 9
1 1 -1 13521.0 718.408 10
-1 -1 -1 13901.5 676.816 10
-1 1 -1 12301.5 362.340 9
-1 1 -1 12491.0 579.166 10
1 1 0 35863.7 665.130 11
1 1 0 25820.0 508.744 8
1 -1 0 29489.3 514.998 10
1 1 0 32199.1 596.501 2
1 -1 0 26377.5 541.304 11
1 -1 0 32528.6 642.130 3
1 1 0 28219.9 658.321 9
1 -1 0 30108.7 556.206 2
1 1 0 31567.2 632.733 3
1 1 1 12447.4 590.820 1
1 -1 1 10815.5 629.386 19
-1 -1 1 13362.2 774.058 19
1 -1 1 12609.3 600.346 1
-1 1 1 13350.4 595.786 19
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17 -5 2 335.275 121.056 16
17 -6 -2 93.8868 68.4633 15
17 6 -2 48.3208 35.7680 17
17 -6 -1 1509.40 228.874 15
17 6 -1 702.304 115.320 17
17 -6 0 387.888 133.000 15
17 -6 1 1478.71 222.058 16
17 -6 1 1412.22 216.110 15
17 -6 2 230.043 104.855 16
17 -7 -2 207.675 77.4320 15
17 -7 -1 1380.16 203.023 15
17 7 -1 554.735 97.1263 17
17 -7 0 696.873 167.666 15
17 -7 1 1315.01 198.193 15
17 -7 1 1119.98 174.613 16
17 -8 -1 137.035 84.1281 15
17 -8 0 24.0069 66.7397 15
17 -8 1 116.738 62.5790 15
18 0 -2-78.6082 93.9005 5
18 0 -2 97.9075 59.6939 7
18 0 -1-21.7466 102.327 5
18 0 -1 281.727 113.434 7
18 0 0 3741.01 337.481 7
18 0 0 1894.59 287.579 5
18 0 1 99.6064 117.423 5
18 0 1 278.906 118.256 7
18 0 2 46.5946 83.4017 7
18 0 2 20.2264 101.489 5
18 -1 -2-99.0528 91.7474 5
18 1 -2 66.3441 85.7413 5
18 -1 -2 300.169 96.1580 7
18 1 -2 336.225 94.3517 7
18 -1 -1 62.8148 119.065 5
18 -1 -1 266.967 105.237 15
18 -1 -1 424.247 123.612 7
18 1 -1 458.167 127.331 7
18 -1 0 517.565 177.938 5
18 1 0 323.891 149.860 5
18 -1 0 1219.89 202.114 7
18 1 0 976.482 179.231 7
18 -1 1 238.168 133.639 5
18 1 1 85.3310 105.265 5
18 -1 1 388.039 133.468 7
18 1 1 354.147 127.279 7
18 -1 2 473.468 165.728 16
18 -1 2 201.037 97.8558 7
18 1 2 167.153 94.9647 7
18 1 2 215.021 109.408 5
18 -1 2 279.469 124.274 5
18 -2 -2-136.266 103.273 5
18 2 -2-114.428 85.9681 5
18 -2 -2 269.216 97.7771 15
18 -2 -2 321.478 89.7466 7
18 2 -2 392.624 100.192 7
18 -2 -1-296.296 153.490 5
18 2 -1-340.441 139.911 5
18 -2 -1 1215.43 208.005 15
18 -2 -1 1659.24 217.684 7
18 2 -1 1309.05 188.062 7
18 2 0 803.866 230.502 5
18 -2 0 3096.86 307.941 7
18 2 0 2498.94 270.456 7
18 -2 0 1091.71 272.701 5
18 -2 1 1436.94 276.132 16
18 -2 1 1497.57 223.965 7
18 2 1 1207.43 199.754 7
18 -2 1 982.506 222.455 5
18 -2 2 246.907 145.083 16
18 -2 2 162.143 93.9350 7
18 2 2 160.752 90.2689 7
18 2 2 169.213 104.923 5
18 -2 2 303.547 117.677 5
18 -3 -2 787.485 156.987 15
18 3 -2 630.960 114.724 7
18 -3 -2 606.437 110.113 7
18 -3 -1 1878.08 242.667 15
18 -3 -1 2255.58 238.614 7
18 3 -1 2129.38 226.968 7
18 -3 0 260.309 150.814 5
18 3 0 63.9515 117.409 5
18 -3 0 536.009 143.441 15
18 -3 0 899.431 167.826 7
18 3 0 760.288 154.294 7
18 -3 1 2057.86 250.831 7
18 3 1 1579.62 209.523 7
18 -3 1 1583.58 250.014 5
18 3 1 939.879 202.406 5
18 -3 1 2370.20 300.508 16
18 -3 2 1059.81 182.070 16
18 -3 2 727.067 157.480 5
18 -4 -2 834.710 145.733 15
18 4 -2 373.210 78.2198 7
18 -4 -1 4051.40 342.973 15
18 -4 -1 3592.98 274.311 7
18 4 -1 3396.18 264.281 7
18 -4 0 545.174 152.489 5
18 -4 0 498.882 136.131 15
18 -4 0 408.098 108.932 7
18 4 0 429.672 118.271 7
18 -4 1 3304.26 282.031 7
18 4 1 2418.83 240.569 7
18 4 1 1357.09 219.914 5
18 -4 1 4037.72 353.345 5
18 -4 1 5105.43 392.439 16
18 -4 2 882.540 158.017 16
18 -4 2 328.506 98.5724 5
18 -5 -2 284.875 85.5181 15
18 -5 -1 3215.96 294.263 15
18 5 -1 1467.56 155.387 7
18 5 0 279.205 74.4163 7
18 5 0 16.0144 72.9636 5
18 -5 1 2019.26 210.981 15
18 5 1 702.520 114.732 7
18 -5 2 522.016 124.767 16
18 -6 -1 2287.10 232.506 15
18 -6 0 1576.23 202.843 15
18 -6 1 1554.91 174.948 15
18 -7 -1 128.087 67.2000 15
18 -7 0 7638.38 388.555 15
19 0 -2 62.1097 60.5704 5
19 0 -2-33.1831 46.1941 7
19 0 -1 72.4318 84.0044 5
19 0 -1 34.3676 51.4945 7
19 0 0 1.96754 78.8167 5
19 0 0-13.0778 75.9257 7
19 0 1 162.526 82.9659 7
19 0 1-214.236 125.669 5
19 0 2-46.2554 73.8835 5
19 -1 -2-46.7120 56.6906 5
19 1 -2-31.0901 57.1154 5
19 -1 -2 93.0712 50.7950 7
19 1 -2 89.2416 50.8074 7
19 -1 -1-185.304 112.043 5
19 1 -1-107.384 105.363 5
19 -1 0-158.041 114.358 5
19 1 0-24.4561 106.673 5
19 -1 0 1125.79 170.283 7
19 1 0 1014.26 160.856 7
19 -1 1 257.518 101.318 7
19 1 1 329.532 97.4816 7
19 1 1 115.456 89.3595 5
19 -1 1 235.424 119.392 5
19 1 2 130.671 79.9441 5
19 -1 2 421.950 104.898 5
19 -2 -2-89.4256 57.7465 5
19 2 -2-62.2285 59.2141 5
19 -2 -1 9.75771 72.1444 5
19 -2 -1 171.832 76.8411 15
19 -2 -1 228.428 82.4273 7
19 2 -1 228.544 77.0009 7
19 -2 0 395.733 158.164 5
19 2 0-197.185 128.128 5
19 -2 0 1636.64 195.817 7
19 2 0 1302.18 170.471 7
19 -2 1 308.627 97.7068 7
19 2 1 144.846 74.1464 7
19 2 1 94.7515 93.7145 5
19 -2 1 202.114 108.035 5
19 -2 2 255.342 88.3267 5
19 -3 -1-132.298 73.9383 5
19 3 -1-18.4597 73.0863 5
19 -3 -1 8.84142 53.9453 15
19 -3 -1 93.6722 51.4451 7
19 3 -1 60.1634 53.7440 7
19 -3 0 3054.85 249.391 7
19 3 0 2597.66 227.351 7
19 -3 1 0.46604 55.1140 7
19 3 1 22.2255 52.2852 7
19 3 1 14.7144 66.2696 5
19 -3 1 24.9173 73.5925 5
19 -4 -1 662.035 120.341 15
19 -4 0 919.001 130.946 15
19 -4 0 1076.43 132.497 7
19 4 0 802.904 118.415 7
19 -4 0 687.780 129.882 5
20 0 -1 3123.98 198.581 7
20 0 0-191.441 93.6281 5
20 0 0 1678.35 165.611 7
20 0 1 2834.55 208.969 7
20 0 1 1701.59 203.454 5
20 -1 -1 1251.79 125.894 7
20 1 -1 1254.67 125.736 7
20 -1 0 62.5144 48.1354 7
20 1 0 15.2866 45.1089 7
20 -1 0-76.8408 66.4998 5
20 1 0 92.8792 65.4780 5
20 -1 1 761.240 116.972 7
20 1 1 832.583 116.498 7
20 -1 1 828.810 136.680 5
20 -2 0 1286.49 140.948 7
20 2 0 1301.59 138.109 7
0 0 0 0.00 0.00 0
TITL RH066 in Pna2(1)
REM Pna2(1) (#33, found as P2(1)cn in -cba setting)
CELL 1.54184 16.268931 12.808628 4.998273 90.0000 90.0000 90.0000
ZERR 8.00 0.000568 0.000674 0.000212 0.0000 0.0000 0.0000
LATT -1
SYMM -x,-y, z+1/2
SYMM x+1/2,-y+1/2, z
SYMM -x+1/2, y+1/2, z+1/2
SFAC C H N O F
UNIT 80.00 80.00 16.00 16.00 8.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 82627
_shelx_res_file
;
TITL RH066 in Pna21 #33
rh066.res
created by SHELXL-2018/3 at 14:59:03 on 23-Jul-2020
REM reset to Pna21 #33
CELL 1.54184 16.268931 12.808628 4.998273 90 90 90
ZERR 4 0.000568 0.000674 0.000212 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-X,0.5+Y,0.5+Z
SYMM 0.5+X,0.5-Y,+Z
SFAC C H N O
UNIT 48 36 12 8
L.S. 20
PLAN 20
TEMP -173(2)
BOND
MORE -1
BOND $H
CONF
fmap 2
acta
OMIT 2 11 4
OMIT 19 2 -2
OMIT 10 5 -4
OMIT 9 3 -5
OMIT 11 5 -4
REM
REM
REM
WGHT 0.123600 0.021500
FVAR 6.49889
O1 4 0.294003 0.393657 0.299859 11.00000 0.02245 0.04567 =
0.04044 0.00167 -0.00017 0.00040
O2 4 0.228550 0.251205 0.699984 11.00000 0.02914 0.03866 =
0.03518 0.00410 -0.00652 0.00319
N1 3 0.107623 0.456157 -0.027731 11.00000 0.02354 0.03399 =
0.03277 -0.00108 -0.00192 0.00055
N2 3 0.161305 0.333863 0.352829 11.00000 0.02347 0.03498 =
0.03125 0.00218 -0.00324 0.00037
N3 3 0.018904 0.258671 0.515327 11.00000 0.02858 0.03527 =
0.03650 0.00226 0.00105 -0.00110
C1 1 0.188289 0.464161 0.021743 11.00000 0.02704 0.02905 =
0.03019 -0.00402 0.00240 0.00252
C2 1 0.239263 0.532790 -0.111184 11.00000 0.02702 0.03333 =
0.03632 -0.00238 0.00642 -0.00066
AFIX 43
H2A 2 0.296091 0.536690 -0.068626 11.00000 -1.20000
AFIX 0
C3 1 0.205971 0.595594 -0.307113 11.00000 0.03790 0.03344 =
0.04040 0.00294 0.00996 0.00068
AFIX 43
H3 2 0.239464 0.643907 -0.401515 11.00000 -1.20000
AFIX 0
C4 1 0.123231 0.587217 -0.364049 11.00000 0.04237 0.03606 =
0.03310 -0.00148 0.00162 0.00812
AFIX 43
H4 2 0.098806 0.628601 -0.500275 11.00000 -1.20000
AFIX 0
C5 1 0.076680 0.516967 -0.217629 11.00000 0.03081 0.03927 =
0.03327 -0.00047 0.00065 0.00357
AFIX 43
H5 2 0.019566 0.512061 -0.255151 11.00000 -1.20000
AFIX 0
C6 1 0.221264 0.394314 0.237159 11.00000 0.02136 0.03183 =
0.03038 -0.00236 -0.00114 0.00162
C7 1 0.166153 0.269637 0.575283 11.00000 0.03032 0.02805 =
0.02694 0.00019 -0.00114 0.00336
C8 1 0.083989 0.224488 0.651657 11.00000 0.02833 0.02957 =
0.02916 -0.00321 -0.00110 0.00098
C9 1 -0.055145 0.222024 0.585350 11.00000 0.02622 0.03899 =
0.04295 0.00222 0.00232 -0.00193
AFIX 43
H9 2 -0.101987 0.245492 0.489110 11.00000 -1.20000
AFIX 0
C10 1 -0.066406 0.151282 0.792319 11.00000 0.03495 0.03669 =
0.03980 -0.00058 0.00717 -0.00626
AFIX 43
H10 2 -0.119977 0.127904 0.838484 11.00000 -1.20000
AFIX 0
C11 1 0.000985 0.115689 0.929041 11.00000 0.04346 0.04126 =
0.03819 0.00601 0.00096 -0.00616
AFIX 43
H11 2 -0.004963 0.066767 1.070577 11.00000 -1.20000
AFIX 0
C12 1 0.078464 0.152623 0.856534 11.00000 0.03456 0.04054 =
0.03524 0.00691 -0.00297 -0.00039
AFIX 43
H12 2 0.126414 0.128826 0.946242 11.00000 -1.20000
AFIX 0
H2 2 0.109987 0.341497 0.286388 11.00000 -1.20000
HKLF 4
REM RH066 in Pna21 #33
REM wR2 = 0.1700, GooF = S = 1.071, Restrained GooF = 1.071 for all data
REM R1 = 0.0597 for 1831 Fo > 4sig(Fo) and 0.0656 for all 2028 data
REM 157 parameters refined using 1 restraints
END
WGHT 0.1236 0.0215
REM Highest difference peak 0.318, deepest hole -0.299, 1-sigma level 0.070
Q1 1 0.1610 0.2683 0.3414 11.00000 0.05 0.32
Q2 1 0.0201 0.3321 0.4941 11.00000 0.05 0.30
Q3 1 0.0869 0.2222 0.8625 11.00000 0.05 0.29
Q4 1 0.2177 0.1717 0.7171 11.00000 0.05 0.29
Q5 1 0.1105 0.3743 -0.0355 11.00000 0.05 0.29
Q6 1 0.2294 0.5380 -0.3117 11.00000 0.05 0.28
Q7 1 0.0772 0.1536 0.6523 11.00000 0.05 0.27
Q8 1 0.2451 0.3198 0.6903 11.00000 0.05 0.24
Q9 1 0.2984 0.4771 0.2983 11.00000 0.05 0.24
Q10 1 0.1974 0.5366 0.0403 11.00000 0.05 0.23
Q11 1 0.0813 0.5996 -0.2217 11.00000 0.05 0.23
Q12 1 -0.0027 0.0382 0.9606 11.00000 0.05 0.23
Q13 1 0.0823 0.4448 -0.2132 11.00000 0.05 0.22
Q14 1 0.2843 0.4588 0.2919 11.00000 0.05 0.21
Q15 1 0.2243 0.6008 -0.1137 11.00000 0.05 0.21
Q16 1 0.2335 0.4655 -0.1228 11.00000 0.05 0.21
Q17 1 -0.0654 0.2233 0.7978 11.00000 0.05 0.20
Q18 1 0.2060 0.4692 0.2257 11.00000 0.05 0.20
Q19 1 0.2975 0.3199 0.2927 11.00000 0.05 0.20
Q20 1 -0.0498 0.1440 0.5907 11.00000 0.05 0.19
;
_shelx_res_checksum 44743
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.29400(14) 0.3937(2) 0.2999(6) 0.0362(7) Uani d 1 . .
O O2 0.22855(16) 0.2512(2) 0.7000(6) 0.0343(7) Uani d 1 . .
N N1 0.10762(18) 0.4562(3) -0.0277(7) 0.0301(7) Uani d 1 . .
N N2 0.16131(17) 0.3339(2) 0.3528(7) 0.0299(7) Uani d 1 . .
N N3 0.01890(19) 0.2587(3) 0.5153(7) 0.0335(8) Uani d 1 . .
C C1 0.1883(2) 0.4642(3) 0.0217(8) 0.0288(8) Uani d 1 . .
C C2 0.2393(2) 0.5328(3) -0.1112(8) 0.0322(8) Uani d 1 . .
H H2A 0.296091 0.536690 -0.068626 0.039 Uiso calc 1 . .
C C3 0.2060(2) 0.5956(3) -0.3071(9) 0.0372(9) Uani d 1 . .
H H3 0.239464 0.643907 -0.401515 0.045 Uiso calc 1 . .
C C4 0.1232(2) 0.5872(3) -0.3640(9) 0.0372(9) Uani d 1 . .
H H4 0.098806 0.628601 -0.500275 0.045 Uiso calc 1 . .
C C5 0.0767(2) 0.5170(3) -0.2176(8) 0.0344(8) Uani d 1 . .
H H5 0.019566 0.512061 -0.255151 0.041 Uiso calc 1 . .
C C6 0.2213(2) 0.3943(3) 0.2372(8) 0.0279(8) Uani d 1 . .
C C7 0.1662(2) 0.2696(3) 0.5753(8) 0.0284(8) Uani d 1 . .
C C8 0.0840(2) 0.2245(3) 0.6517(8) 0.0290(8) Uani d 1 . .
C C9 -0.0551(2) 0.2220(3) 0.5853(10) 0.0361(9) Uani d 1 . .
H H9 -0.101987 0.245492 0.489110 0.043 Uiso calc 1 . .
C C10 -0.0664(2) 0.1513(3) 0.7923(9) 0.0371(9) Uani d 1 . .
H H10 -0.119977 0.127904 0.838484 0.045 Uiso calc 1 . .
C C11 0.0010(3) 0.1157(4) 0.9290(9) 0.0410(10) Uani d 1 . .
H H11 -0.004963 0.066767 1.070577 0.049 Uiso calc 1 . .
C C12 0.0785(2) 0.1526(3) 0.8565(9) 0.0368(9) Uani d 1 . .
H H12 0.126414 0.128826 0.946242 0.044 Uiso calc 1 . .
H H2 0.110(3) 0.341(4) 0.286(12) 0.044 Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0224(11) 0.0457(15) 0.0404(17) 0.0004(11) -0.0002(11) 0.0017(13)
O2 0.0291(12) 0.0387(14) 0.0352(15) 0.0032(10) -0.0065(10) 0.0041(12)
N1 0.0235(13) 0.0340(15) 0.0328(17) 0.0006(11) -0.0019(12) -0.0011(13)
N2 0.0235(13) 0.0350(15) 0.0312(17) 0.0004(11) -0.0032(12) 0.0022(13)
N3 0.0286(14) 0.0353(16) 0.0365(19) -0.0011(11) 0.0011(13) 0.0023(15)
C1 0.0270(15) 0.0290(16) 0.0302(19) 0.0025(13) 0.0024(14) -0.0040(14)
C2 0.0270(16) 0.0333(18) 0.036(2) -0.0007(13) 0.0064(15) -0.0024(16)
C3 0.0379(19) 0.0334(18) 0.040(2) 0.0007(15) 0.0100(17) 0.0029(17)
C4 0.0424(19) 0.0361(18) 0.033(2) 0.0081(17) 0.0016(17) -0.0015(16)
C5 0.0308(16) 0.0393(18) 0.033(2) 0.0036(15) 0.0007(16) -0.0005(17)
C6 0.0214(15) 0.0318(17) 0.0304(19) 0.0016(12) -0.0011(13) -0.0024(15)
C7 0.0303(16) 0.0281(16) 0.0269(18) 0.0034(13) -0.0011(14) 0.0002(14)
C8 0.0283(16) 0.0296(17) 0.0292(19) 0.0010(13) -0.0011(13) -0.0032(15)
C9 0.0262(16) 0.0390(19) 0.043(2) -0.0019(15) 0.0023(16) 0.0022(16)
C10 0.0350(17) 0.0367(18) 0.040(2) -0.0063(15) 0.0072(16) -0.0006(17)
C11 0.043(2) 0.041(2) 0.038(3) -0.0062(16) 0.0010(18) 0.0060(18)
C12 0.0346(17) 0.041(2) 0.035(2) -0.0004(15) -0.0030(15) 0.0069(17)
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 7 0 0.0390
7 -6 0 0.0118
7 4 2 0.0697
-5 -3 -3 0.0960
-1 0 -3 0.0900
10 3 0 0.0374
-8 -4 -1 0.0844
5 7 0 0.0447
-9 4 1 0.0564
-10 3 0 0.0568
0 4 3 0.0917
-4 -3 3 0.0951
-4 -7 1 0.0399
7 -5 -1 0.0426
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
C5 N1 C1 . . 117.3(3) ?
C6 N2 C7 . . 129.2(3) ?
C6 N2 H2 . . 116(3) ?
C7 N2 H2 . . 114(3) ?
C8 N3 C9 . . 117.8(4) ?
N1 C1 C2 . . 123.3(4) ?
N1 C1 C6 . . 115.9(3) ?
C2 C1 C6 . . 120.7(3) ?
C1 C2 H2A . . 120.7 ?
C3 C2 C1 . . 118.6(3) ?
C3 C2 H2A . . 120.7 ?
C2 C3 H3 . . 120.5 ?
C2 C3 C4 . . 119.0(4) ?
C4 C3 H3 . . 120.5 ?
C3 C4 H4 . . 120.8 ?
C3 C4 C5 . . 118.3(4) ?
C5 C4 H4 . . 120.8 ?
N1 C5 C4 . . 123.5(4) ?
N1 C5 H5 . . 118.3 ?
C4 C5 H5 . . 118.3 ?
O1 C6 N2 . . 125.1(3) ?
O1 C6 C1 . . 122.3(3) ?
N2 C6 C1 . . 112.6(3) ?
O2 C7 N2 . . 125.1(3) ?
O2 C7 C8 . . 122.5(3) ?
N2 C7 C8 . . 112.4(3) ?
N3 C8 C7 . . 116.7(3) ?
N3 C8 C12 . . 123.1(4) ?
C12 C8 C7 . . 120.1(3) ?
N3 C9 H9 . . 118.6 ?
N3 C9 C10 . . 122.9(4) ?
C10 C9 H9 . . 118.6 ?
C9 C10 H10 . . 120.5 ?
C11 C10 C9 . . 118.9(4) ?
C11 C10 H10 . . 120.5 ?
C10 C11 H11 . . 120.6 ?
C10 C11 C12 . . 118.7(4) ?
C12 C11 H11 . . 120.6 ?
C8 C12 C11 . . 118.6(4) ?
C8 C12 H12 . . 120.7 ?
C11 C12 H12 . . 120.7 ?
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
O1 C6 . 1.224(4) ?
O2 C7 . 1.214(4) ?
N1 C1 . 1.339(4) ?
N1 C5 . 1.327(5) ?
N2 C6 . 1.373(5) ?
N2 C7 . 1.385(5) ?
N2 H2 . 0.90(5) ?
N3 C8 . 1.333(5) ?
N3 C9 . 1.339(5) ?
C1 C2 . 1.379(5) ?
C1 C6 . 1.499(5) ?
C2 H2A . 0.9500 ?
C2 C3 . 1.378(6) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.380(6) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.385(6) ?
C5 H5 . 0.9500 ?
C7 C8 . 1.506(5) ?
C8 C12 . 1.380(6) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.387(6) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.370(6) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.394(6) ?
C12 H12 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
N2 H2 N1 ? ? ? 0.90(5) 2.15(6) 2.614(5) 111(4) yes
N2 H2 N3 . . . 0.90(5) 2.15(5) 2.637(4) 113(5) yes
C3 H3 O2 . . 3_553 0.95 2.48 3.343(5) 152 yes
C5 H5 N1 . . 2_564 0.95 2.51 3.393(5) 154 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C7 C8 N3 . . . . 173.6(4) ?
O2 C7 C8 C12 . . . . -5.5(5) ?
N1 C1 C2 C3 . . . . -0.8(6) ?
N1 C1 C6 O1 . . . . 179.4(4) ?
N1 C1 C6 N2 . . . . -1.1(5) ?
N2 C7 C8 N3 . . . . -5.8(5) ?
N2 C7 C8 C12 . . . . 175.2(4) ?
N3 C8 C12 C11 . . . . -1.6(6) ?
N3 C9 C10 C11 . . . . -1.1(7) ?
C1 N1 C5 C4 . . . . -0.1(6) ?
C1 C2 C3 C4 . . . . -0.3(6) ?
C2 C1 C6 O1 . . . . -1.5(5) ?
C2 C1 C6 N2 . . . . 178.0(3) ?
C2 C3 C4 C5 . . . . 1.1(6) ?
C3 C4 C5 N1 . . . . -1.0(6) ?
C5 N1 C1 C2 . . . . 1.0(6) ?
C5 N1 C1 C6 . . . . -179.9(3) ?
C6 N2 C7 O2 . . . . -4.7(6) ?
C6 N2 C7 C8 . . . . 174.7(3) ?
C6 C1 C2 C3 . . . . -179.8(3) ?
C7 N2 C6 O1 . . . . 7.6(6) ?
C7 N2 C6 C1 . . . . -171.9(3) ?
C7 C8 C12 C11 . . . . 177.4(4) ?
C8 N3 C9 C10 . . . . 0.3(6) ?
C9 N3 C8 C7 . . . . -178.0(3) ?
C9 N3 C8 C12 . . . . 1.0(6) ?
C9 C10 C11 C12 . . . . 0.5(7) ?
C10 C11 C12 C8 . . . . 0.7(7) ?