#------------------------------------------------------------------------------
#$Date: 2024-05-15 04:58:58 +0300 (Wed, 15 May 2024) $
#$Revision: 291857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023127.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_2023127
loop_
_publ_author_name
'El Atrassi, Zakaria'
'Zouhair, Mustapha'
'Blacque, Olivier'
'H\"okelek, Tuncer'
'Haoudi, Amal'
'Mazzah, Ahmed'
'Cherkaoui, Hassan'
'Sebbar, Nada Kheira'
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis, calculations of
 intermolecular interaction energies and energy frameworks and the
 DFT-optimized molecular structure of
 1-[(1-butyl-1H-1,2,3-triazol-4-yl)methyl]-3-(prop-1-en-2-yl)-1H-benzimidazol-2-one
;
_journal_coeditor_code           WM5715
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024004043
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C17 H21 N5 O'
_chemical_formula_moiety         'C17 H21 N5 O'
_chemical_formula_sum            'C17 H21 N5 O'
_chemical_formula_weight         311.39
_chemical_name_systematic
1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3-(prop-1-en-2-yl)-1<i>H</i>-benzimidazol-2-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.312(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.70320(10)
_cell_length_b                   24.2184(5)
_cell_length_c                   11.8683(2)
_cell_measurement_reflns_used    10273
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      76.4040
_cell_measurement_theta_min      3.6140
_cell_volume                     1638.85(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19825
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.749
_diffrn_reflns_theta_min         3.650
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Rigaku OD, 2023)
using a multifaceted crystal
model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.207
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.4935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                2968
_reflns_number_total             3435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5715.cif
_cod_data_source_block           I
_cod_database_code               2023127
_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_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_file
;
   0   0  -1 12.5280 71.1821   2
   0   0   1 9.87273 42.2437  42
   0   0   2 177442. 936.579   1
   0   0   2 176844. 1239.93  42
   0   0   3 16.9312 96.0042   1
   0   0  -3 217.141 151.770   2
   0   0   3-4.86737 79.4096  33
   0   0   3 233.429 160.313  42
   0   0  -4 2514.64 287.167   2
   0   0   4 3445.68 209.076   1
   0   0   4 2982.02 183.024  33
   0   0   4 3108.08 285.984  42
   0   0   5-21.9543 86.5115   1
   0   0  -5 54.1136 178.808   2
   0   0   5-12.3914 83.3274  33
   0   0  -5 30.9054 158.435  43
   0   0   5 259.737 187.492  42
   0   0  -6 3644.96 384.679   2
   0   0   6 3015.54 348.766  42
   0   0  -6 3608.57 415.564  43
   0   0  -7 37.7961 218.810   2
   0   0   7-358.800 196.330  42
   0   0  -8 1587.83 400.015   2
   0   0   8 2404.00 385.067  42
   0   0  -8 2236.29 466.856  43
   0   0  -9-12.4334 223.803   2
   0   0   9-244.283 204.221   3
   0   0   9-134.018 182.254  42
   0   0  -9 100.373 326.265  43
   0   0  10 628.629 224.687   5
   0   0 -10 559.890 206.123  38
   0   0  10 255.170 98.8586  23
   0   0 -10 331.525 359.234  43
   0   0 -10 47.9317 190.521   2
   0   0  10 309.161 307.023   3
   0   0  10 240.497 233.568  36
   0   0  10 1084.70 247.425  14
   0   0  11 170.996 183.650  23
   0   0  11-40.1654 203.398  36
   0   0  11 465.113 229.858  14
   0   0 -11 249.669 195.829  38
   0   0  11-297.541 237.337   5
   0   0 -12 3386.93 352.188  38
   0   0  12 3193.21 367.306  36
   0   0  12 3911.49 440.768   5
   0   0 -13-201.445 167.980  38
   0   0  13 169.902 180.449   5
   0   0  13-37.4843 207.260  36
   0   0  14 4304.29 307.525   5
   0   0  14 3793.95 263.874  36
   0  -1   0 14.0691 30.4304  31
   0   1   1 30824.8 391.114  34
   0   1  -1 30557.9 387.084  44
   0   1   2 92997.0 517.010   1
   0  -1   2 92913.5 818.015   1
   0   1  -2 90304.1 962.472   2
   0  -1  -2 89529.0 927.924   2
   0   1   2 95382.7 888.848  34
   0  -1   2 92056.0 942.938  42
   0   1  -2 91381.4 953.546  44
   0   1   2 87885.6 846.176  42
   0  -1   3 318642. 1762.78   1
   0   1   3 320675. 1281.31   1
   0   1   3 329519. 2051.72  42
   0  -1   3 326524. 2157.78  42
   0   1  -3 307365. 2180.60  44
   0   1  -4 203090. 1986.68   2
   0   1   4 204042. 1210.99   1
   0  -1   4 204854. 1605.72   1
   0   1   4 201142. 1576.04  33
   0   1   4 206605. 1925.89  42
   0  -1   4 205254. 1991.15  42
   0   1  -5 133416. 1845.85   2
   0  -1   5 132902. 1420.07   1
   0   1   5 131143. 1083.87   1
   0   1   5 136084. 1397.58  33
   0  -1  -5 128243. 1938.11  43
   0  -1   5 133144. 1836.92  42
   0   1   5 130070. 1745.46  42
   0   1  -5 124538. 1925.14  43
   0   1  -6 16698.3 760.429   2
   0  -1   6 17519.0 555.676   1
   0  -1  -6 15990.1 742.912   2
   0   1  -6 16584.8 819.497  43
   0  -1  -6 16666.0 811.480  43
   0   1   6 15501.5 700.064  42
   0  -1   6 16222.7 739.228  42
   0   1  -7 22805.8 974.445   2
   0  -1  -7 23012.4 994.243   2
   0   1   7 24292.5 976.039  42
   0   1  -7 23398.5 1099.17  43
   0  -1  -7 23209.6 1066.44  43
   0  -1   7 19827.3 900.208  42
   0   1  -8 8476.23 681.952   2
   0  -1  -8 7905.51 678.758   2
   0   1  -8 8568.87 742.877  43
   0  -1   8 7896.24 659.563  42
   0  -1  -8 8647.76 752.995  43
   0   1   8 7804.03 613.509  42
   0   1  -9 838.209 342.582   2
   0  -1  -9 397.972 314.773   2
   0  -1   9 1276.31 370.363   3
   0  -1   9 576.742 224.988  42
   0   1  -9 1206.22 396.327  43
   0   1   9 621.171 323.398  42
   0  -1  -9 883.421 412.924  43
   0  -1 -10 5793.39 476.676  38
   0   1 -10 5435.37 423.186  38
   0   1  10 6337.58 513.593   5
   0  -1  10 5854.55 517.933   5
   0   1  10 5598.40 485.516  23
   0  -1 -10 6311.48 815.178  43
   0  -1  10 4596.25 589.617  42
   0   1 -10 5151.04 720.841  43
   0  -1  10 5646.39 766.510   3
   0  -1 -10 5336.39 664.927   2
   0   1 -10 5310.46 711.492   2
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   0  -1  10 5091.71 454.040  14
   0   1  10 4912.68 433.710  14
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   0   1  10 5307.43 450.184  36
   0   1  11 188.782 211.500  23
   0  -1  11 184.636 254.591   5
   0   1  11 57.6982 199.003   5
   0   1 -11 357.318 129.988  38
   0  -1 -11 426.905 242.115  38
   0   1  11 275.419 217.665  14
   0   1  11-7.70128 165.628  36
   0  -1  11 163.091 238.118  36
   0   1 -12 7882.33 495.085  38
   0  -1 -12 7321.14 516.628  38
   0  -1  12 7267.23 549.913   5
   0   1  12 7530.53 556.977   5
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   0   1  12 7550.86 496.808  23
   0  -1  13 21.9091 124.506   5
   0   1  13 30.1943 122.277   5
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   0  -1  13 105.371 225.840  36
   0  -1 -14 106.695 145.952  38
   0  -1  14 305.790 170.040  36
   0   1  14 211.401 147.267  36
   0  -1 -14 198.691 113.971  10
   0   1  14 127.204 67.4273   5
   0  -1  14 459.516 138.323   5
   0  -2   0 458159. 1265.77  42
   0   2   0 454369. 1363.76  40
   0   2  -1 163.204 47.4664  41
   0   2  -1 152.037 63.6736  44
   0  -2   1 92.6701 96.8444   3
   0  -2  -1 160.232 103.769   2
   0   2  -1 182.641 38.3858   4
   0  -2   1 234.679 84.3062   1
   0  -2   1 138.349 114.508  31
   0   2   1 223.689 85.0660  34
   0  -2  -2 40981.8 667.551   2
   0  -2   2 41910.2 626.699   1
   0   2   2 40447.9 645.407  34
   0   2  -2 42049.4 649.378  44
   0   2  -3 342814. 2231.04   2
   0   2   3 327539. 826.695   1
   0  -2  -3 329579. 2223.75   2
   0  -2   3 329667. 1985.01   1
   0   2   3 315149. 2075.92  34
   0  -2   3 328865. 2243.35  42
   0   2  -3 323125. 2221.12  44
   0   2   3 317372. 1985.06  42
   0   2   4 40304.9 379.450   1
   0  -2  -4 42122.2 940.172   2
   0  -2   4 41586.2 789.948   1
   0  -2   4 40746.8 923.918  42
   0   2   4 40341.3 843.666  42
   0  -2   5 11580.0 467.393   1
   0  -2  -5 11020.1 574.287   2
   0   2  -5 11981.8 584.696   2
   0   2   5 11379.0 464.472  33
   0   2   5 11248.9 524.912  42
   0  -2   5 10422.6 550.356  42
   0  -2  -5 11096.2 593.085  43
   0   2  -5 10799.7 591.255  43
   0  -2   6 118584. 1552.84   1
   0  -2  -6 115761. 1986.39   2
   0   2   6 115742. 1510.52  33
   0   2  -6 113640. 2106.06  43
   0  -2   6 121090. 1999.88  42
   0  -2  -6 119861. 2098.26  43
   0   2   6 123595. 1908.08  42
   0  -2  -7 56385.4 1565.18   2
   0   2  -7 57365.0 1520.47   2
   0  -2   7 51776.5 1636.74   3
   0  -2   7 54825.6 1504.05  42
   0   2   7 57222.9 1459.61  42
   0   2  -7 52739.5 1614.89  43
   0  -2  -7 54262.3 1590.01  43
   0  -2  -8 85.3588 225.588   2
   0   2  -8-134.374 240.020   2
   0  -2   8 136.812 177.326   3
   0  -2   8 144.945 176.741  42
   0  -2  -8-465.368 312.315  43
   0   2   8 14.4922 295.687  42
   0   2  -8-34.5575 205.387  43
   0  -2  -9 20281.5 1171.66   2
   0  -2   9 17782.2 1172.08   3
   0   2  -9 19407.6 1141.18   2
   0  -2  -9 19380.4 1148.12  43
   0  -2   9 20194.0 1115.94  42
   0   2   9 19848.5 1028.30  42
   0   2  -9 17003.8 1139.83  43
   0  -2 -10 10987.0 630.325  38
   0   2 -10 10012.0 561.322  38
   0  -2  10 10035.4 651.037   5
   0   2  10 10956.7 686.424   5
   0   2  10 10632.2 676.124  23
   0   2 -10 10922.4 1024.46  43
   0  -2 -10 10160.3 950.651  43
   0  -2  10 10536.4 863.363  42
   0   2  10 11593.7 988.204   3
   0  -2 -10 12091.9 969.286   2
   0  -2  10 11784.9 1003.07   3
   0   2 -10 10273.5 858.505   2
   0   2  10 9367.06 573.959  14
   0   2  10 11054.2 629.003  36
   0  -2  10 11167.1 651.431  36
   0   2  11 1475.62 319.604  23
   0   2  11 1731.46 335.222   5
   0  -2  11 1657.34 315.353   5
   0   2 -11 1299.39 241.388  38
   0  -2 -11 1535.53 335.729  38
   0   2  11 1575.39 243.442  14
   0  -2  11 1797.83 310.634  36
   0   2  11 1467.59 250.460  36
   0  -2 -12 4659.13 408.322  38
   0   2 -12 4303.55 366.216  38
   0  -2  12 4462.51 469.746   5
   0   2  12 4519.00 434.217   5
   0  -2  12 4238.49 399.000  36
   0   2  12 4559.05 406.200  36
   0   2  12 4858.98 433.274  23
   0  -2 -13 2601.43 319.709  38
   0  -2  13 2424.82 293.207   5
   0   2  13 2456.63 296.632   5
   0  -2  13 2646.18 330.018  36
   0   2  13 2600.33 299.803  36
   0   2  13 2573.31 286.093  23
   0  -2  14 1174.96 185.829  36
   0  -2 -14 1105.94 197.777  38
   0  -2  14 1191.74 172.101   5
   0   2  14 1014.21 158.489   5
   0  -2 -14 1350.15 187.860  10
   0  -3   0-26.1235 73.3015   1
   0   3   0-27.0940 75.5131  40
   0  -3   0 105.342 71.3035  42
   0  -3   0 8.66250 80.8596  31
   0  -3   1 165306. 1269.05   3
   0  -3  -1 173485. 1192.13   2
   0  -3  -1 167230. 795.993   1
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   0   3  -1 168391. 767.686   4
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   0  -3   2 129058. 1221.08   1
   0   3  -2 129964. 620.837   4
   0  -3  -2 126067. 1224.82   2
   0   3   2 128407. 1254.57  34
   0   3  -2 129367. 1139.20  44
   0  -3   3 39062.1 878.111   3
   0  -3   3 41659.6 775.831   1
   0  -3  -3 39525.7 817.202   2
   0   3   3 37865.4 782.970  34
   0   3   3 39538.9 701.528  42
   0   3  -3 40592.6 803.300  44
   0  -3   4 134085. 1858.77   3
   0  -3   4 138401. 1542.76   1
   0   3   4 137134. 1658.27  34
   0   3   4 136530. 1520.65  42
   0  -3   4 133698. 1708.81  42
   0  -3   5 20371.7 839.433   3
   0  -3   5 20468.6 659.256   1
   0   3  -5 23228.6 795.651   2
   0  -3  -5 20703.0 773.367   2
   0  -3  -5 20422.9 768.098  43
   0  -3   5 19725.8 756.278  42
   0   3   5 20458.2 692.500  42
   0   3  -5 20032.5 799.784  43
   0  -3  -6 92377.6 1803.70   2
   0   3  -6 94901.3 1766.61   2
   0  -3   6 92856.7 1486.17   1
   0  -3   6 91772.9 1955.83   3
   0   3   6 96687.2 1521.29  33
   0  -3   6 94398.4 1798.80  42
   0   3   6 96654.1 1669.47  42
   0   3  -6 92024.5 1905.78  43
   0  -3  -6 94993.4 1863.06  43
   0  -3   7 1986.86 403.772   3
   0   3  -7 1664.60 318.018   2
   0  -3  -7 1959.40 371.976   2
   0   3  -7 1751.85 402.328  43
   0  -3   7 1376.47 305.720  42
   0   3   7 1529.31 318.730  42
   0  -3  -7 1731.91 382.746  43
   0   3  -8 5966.72 593.432   2
   0  -3   8 6077.85 699.289   3
   0  -3  -8 5706.26 628.590   2
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   1  -4  -2 274759. 1856.53   2
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   1   4   1 23685.3 622.978   4
   1  -4   2 187951. 1867.55  31
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   1  -4   2 178944. 1684.88  42
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   1   4   3 1743.70 245.704   4
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   1   4   4 147512. 1783.08  34
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   1  -4   4 149408. 2209.37   3
   1  -4   4 149782. 1979.53  42
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   1   4   5 1088.98 219.253  34
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   1  -4   5 541.993 210.817  42
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   1  -4   6 2623.23 402.640   3
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   3   1   5 20115.4 1020.62   3
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   3  -1   5 19993.0 1066.20  42
   3   1   5 20138.8 1081.71  42
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   3   1   6 29705.3 1349.22   3
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   3  -1   6 30041.7 1381.71  42
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   3   1   7 8564.15 819.659   3
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   4   3   5 67112.6 1650.45  16
   4  -3   5 70734.4 1535.89   7
   4   3   5 68910.1 1513.24   7
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   4   9   6 236.235 221.896  14
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   4  -9  10 3790.01 324.774  29
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   4 -10 -11 4543.17 301.837  30
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   4 -10 -11 4140.36 293.529  38
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   6   7   3 3055.65 260.456   7
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   6   8  -7 101.055 51.0068   7
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   6 -11  -5 3745.23 246.029  22
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   6 -11  -4 460.457 145.590  22
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   6 -11   0 2646.33 206.954  21
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   6 -11   2 2097.42 265.444  16
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   6  11   3 600.072 159.697  14
   6 -11   3 601.101 157.207  16
  -6 -11  -3 779.373 191.714  37
   6  11   4 55.7241 118.412  14
  -6 -11  -4 46.2942 132.414  37
   6  11   5 121.555 122.232  12
   6  11   5 267.223 116.131  14
  -6 -11  -5 69.7780 135.555  37
  -6 -12   6 208.214 51.1418  13
  -6 -12   5 1088.10 135.890  13
  -6 -12   5 770.499 96.3349  19
  -6 -12   4 64.2003 77.6678  19
   6 -12  -4-163.716 102.525  22
  -6 -12   4-132.830 101.639  13
   6 -12  -3 576.219 124.356  22
  -6 -12   3 546.986 119.682  13
  -6 -12   2-37.0916 114.982  13
  -6  12   1-162.704 158.035  37
  -6 -12   1-188.550 52.4613  13
   6 -12  -1-1.40870 79.1822  21
  -6  12   0 149.998 136.480  37
   6 -12   0-130.144 63.1550  21
   6  12   0-5.57518 150.217  14
  -6 -12  -1 6278.61 321.042  37
  -6  12  -1 6397.88 317.942  37
   6 -12   1 5969.37 289.312  21
   6  12   1 6110.34 369.172  14
  -6 -12  -2 2256.28 221.703  37
   6 -12   2 2043.50 220.802  16
   6  12   2 2088.55 229.406  14
  -6 -12  -3 3085.08 248.928  37
   6 -12   3 3149.25 226.530  16
   6  12   3 3143.89 253.177  14
  -6 -12  -4 2648.48 221.542  37
   6  12   4 2725.03 210.130  14
   6  12   5 8258.77 326.852  12
   6  12   5 8275.22 289.013  14
  -6 -12  -5 8169.15 310.559  37
  -6 -13   5 136.706 63.4903  13
  -6 -13   4 798.353 120.607  13
  -6 -13   4 436.014 78.5362  19
  -6 -13   3 1562.22 168.739  13
   6 -13  -2 5398.22 285.426  21
  -6 -13   2 4857.39 260.292  13
  -6  13   2 4578.32 301.415  37
   6 -13  -1 2061.86 194.927  21
   6  13  -1 1895.92 211.376  14
  -6  13   1 2005.52 228.827  37
   6  13   0-269.764 121.351  14
   6 -13   0-77.0817 95.2061  21
   6  13   1 475.638 164.092  14
   6 -13   1 203.986 107.205  16
   6 -13   1 620.271 94.7878  21
   6  13   2 79.4652 121.060  14
   6 -13   2-145.580 117.706  16
  -6 -13  -2 221.165 111.993  37
   6  13   3 3389.68 243.492  14
  -6 -13  -3 3166.62 223.180  37
   6  13   4 8692.47 323.562  14
  -6 -13  -4 8797.15 317.882  37
   6  14  -4 158.713 69.4753  14
  -6 -14   4 576.418 81.6857  13
  -6  14   3 1729.62 188.650  37
   6  14  -3 1911.28 159.368  14
  -6 -14   3 2647.85 176.798  13
   6 -14  -3 2449.81 191.211  21
  -6  14   2 2551.21 211.549  37
   6  14  -2 2292.88 200.653  14
  -6 -14   2 2331.29 162.184  13
   6 -14  -2 2694.20 205.913  21
  -6  14   1 1611.17 183.480  37
   6 -14  -1 1764.05 178.367  21
   6  14  -1 1830.60 194.056  14
   6 -14   0 1539.86 149.093  21
   6  14   0 1179.69 171.844  14
   6 -14   1 2215.00 161.619  21
   6  14   1 2508.82 221.141  14
   6  14   2 235.990 118.964  14
   6  14   3 2278.13 178.616  14
   6  14   4 11905.5 342.318  14
   6 -15  -3 7809.67 290.165  21
   6  15  -3 6606.51 256.714  14
   6 -15  -2-83.7923 81.2836  21
   6  15  -2 82.6465 73.5717  14
   6 -15  -1 214.884 53.1762  21
   6  15  -1 325.404 120.175  14
   6 -15   0 394.342 66.1661  21
   6  15   0 420.054 90.3321  14
   6 -15   1 3318.27 172.510  21
   6  15   1 3337.93 220.400  14
   6  15   2 5005.11 250.642  14
   6  15   3 428.990 110.140  14
   6 -16  -2 1360.59 124.471  21
   6  16  -1 682.155 94.2906  14
   6 -16  -1 533.235 74.4783  21
   6  16   0 458.861 104.948  14
   6  16   1-169.347 72.4009  14
   6  16   2 1838.80 145.619  14
   7   0  -3-1.79724 95.5853   7
  -7   0   2 3643.31 222.692  37
   7   0  -2 3696.34 235.019   7
   7   0  -1 7.99688 110.578   7
  -7   0   1 35.4793 128.415  37
   7   0  -1-32.4935 78.7685  16
  -7   0   0 8921.37 357.871  37
   7   0   0 8937.86 362.131  16
   7   0   0 8386.93 346.285   7
   7   0   1-198.115 104.749  16
  -7   0  -1 14.5513 116.834  37
   7   0   2 175.787 95.9858  16
  -7   0  -2 370.220 124.365  37
   7   0   3-8.59706 19.9595  16
   7  -1  -3-221.435 95.0195   7
   7   1  -3-33.5323 94.9613   7
   7  -1  -3 1.33400 68.6928  22
   7  -1  -2 4612.29 253.159   7
   7   1  -2 4151.65 238.424   7
  -7  -1   2 4716.28 248.661  37
  -7   1   2 4428.00 248.965  37
   7  -1  -2 4408.39 223.737  16
   7  -1  -2 4178.83 243.125  22
   7  -1  -1 131.657 140.013   7
   7   1  -1-116.573 100.757   7
  -7  -1   1-67.1123 121.620  37
  -7   1   1 13.7394 125.859  37
   7   1  -1 61.9123 40.6518  16
   7  -1  -1-54.5274 75.2048  16
  -7  -1   0 4205.10 262.397  37
  -7   1   0 4369.02 266.660  37
   7  -1   0 3931.30 243.627   7
   7   1   0 4416.62 248.687   7
   7   1   0 4127.44 251.559  16
   7  -1   0 4220.63 267.805  16
  -7  -1  -1-16.5726 113.847  37
  -7   1  -1 44.9494 115.742  37
   7   1   1-180.763 91.2578  16
   7  -1   1-202.511 111.762  16
   7  -1   1 0.34762 113.221   7
   7   1   1-121.740 69.9959   7
   7   1   2 247.956 81.1530  16
   7  -1   2 178.228 98.3467  16
  -7  -1  -2 352.708 125.509  37
  -7   1  -2 346.049 125.433  37
   7  -1   3 882.051 105.410  16
  -7   2   3 539.423 120.252  37
   7  -2  -3 485.126 108.812   7
   7   2  -3 526.620 105.729   7
   7  -2  -3 585.044 95.3415  22
   7  -2  -2 1216.13 141.443  16
  -7  -2   2 1355.93 151.438  37
  -7   2   2 1108.93 159.617  37
   7  -2  -2 1306.29 164.187   7
   7   2  -2 1481.61 150.847   7
   7  -2  -2 1062.76 155.912  22
   7  -2  -1 118.833 100.746   7
   7   2  -1 347.034 100.317   7
  -7  -2   1 273.048 123.915  37
  -7   2   1 246.420 136.260  37
   7  -2  -1 0.41984 98.3822  16
   7  -2   0 1723.36 177.657   7
   7   2   0 1750.92 167.249   7
  -7  -2   0 1652.77 182.273  37
  -7   2   0 1844.74 193.418  37
   7  -2   0 1922.26 177.831  16
   7   2   0 1234.30 123.312  16
  -7  -2  -1 733.816 155.685  37
  -7   2  -1 768.641 145.426  37
   7   2   1 523.870 96.6349  16
   7  -2   1 698.486 152.256  16
   7  -2   1 682.959 142.793   7
   7   2   1 666.727 125.069   7
   7   2   2 148.556 56.2460  16
   7  -2   2 61.4083 84.3472  16
  -7  -2  -2 145.902 102.697  37
  -7   2  -2 65.9826 109.562  37
   7  -2   3 3622.19 216.755  16
   7   3  -3 2495.87 161.291   7
  -7   3   3 2320.41 174.837  37
   7  -3  -3 2108.48 176.997  22
   7  -3  -2 9746.27 322.883   7
   7   3  -2 10332.2 340.483   7
   7  -3  -2 10442.1 366.459  16
  -7   3   2 10686.5 362.932  37
   7  -3  -2 9992.18 360.523  22
  -7  -3   1 7512.60 299.806  37
  -7   3   1 8008.07 337.743  37
   7  -3  -1 7511.30 306.709   7
   7   3  -1 7149.48 298.880   7
   7  -3  -1 7556.86 337.244  16
  -7  -3   0 5653.57 277.495  37
  -7   3   0 5498.22 287.962  37
   7  -3   0 5818.11 274.125   7
   7   3   0 5068.56 255.287   7
   7  -3   0 5712.76 304.650  16
  -7  -3  -1 221.992 115.007  37
  -7   3  -1 95.5117 110.055  37
   7  -3   1 142.353 118.357  16
   7  -3   1 401.831 112.948   7
   7   3   1 363.756 109.508   7
  -7  -3  -2-2.50143 115.427  37
  -7   3  -2 247.430 98.8973  37
   7  -3   2 0.38733 86.5134  16
   7  -4  -2 212.569 111.648  22
   7   4  -2 180.514 89.9372   7
  -7   4   2 253.094 117.349  37
   7  -4  -2 283.303 94.5219  16
  -7  -4   1 3520.59 202.719  37
  -7   4   1 3795.68 239.603  37
   7  -4  -1 3468.30 211.043   7
   7   4  -1 3612.59 209.849   7
   7  -4  -1 3683.64 241.381  16
   7  -4   0 272.079 114.814   7
   7   4   0 357.194 98.7823   7
   7  -4   0 567.458 140.886  16
  -7  -4   0 436.493 130.769  37
  -7   4   0 417.566 131.325  37
   7  -4   1 1077.20 139.257   7
   7   4   1 1045.38 128.317   7
   7  -4   1 1238.70 166.772  16
  -7  -4  -1 747.462 126.271  37
  -7   4  -1 1005.70 147.215  37
   7  -4   2 108.159 105.997  16
  -7  -4  -2-124.186 98.3037  37
   7  -5  -2 202.872 61.2617  16
  -7   5   2 242.982 113.785  37
  -7   5   1 1666.85 172.075  37
   7  -5  -1 1749.54 174.569  16
   7   5  -1 1659.80 138.158   7
  -7  -5   0 7208.14 276.228  37
  -7   5   0 7340.71 296.404  37
   7  -5   0 7548.25 341.437  16
   7   5   0 7091.27 262.521   7
  -7   5  -1-37.1491 89.6987  37
   7  -5   1 169.429 95.0499  16
   7  -5   2-240.645 94.0243  16
  -7   6   2 553.982 113.063  37
   7  -6  -2 458.840 72.0913  16
   7  -6  -1 4344.92 233.110  16
  -7   6   1 3803.85 213.291  37
  -7   6   0 175.176 99.2415  37
   7  -6   0-7.01312 47.4548  16
   7  -6   1 2096.81 177.837  16
   0   0   0    0.00    0.00   0
TITL NKS2310 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   5.703198  24.218385  11.868252  90.0000  91.3120  90.0000
ZERR    4.00   0.000102   0.000502   0.000214   0.0000   0.0016   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O
UNIT 68.00 84.00 20.00 4.00
REM  CrysAlisPro recorded range (K): Min=160.0; max=160.1; aver:160.1
TEMP -113
SIZE 0.05 0.12 0.19
TREF
HKLF 4
END
;
_shelx_hkl_checksum              62010
_shelx_res_file
;
TITL nks2310_a.res in P2(1)/c
    nks2310.res
    created by SHELXL-2018/3 at 12:32:49 on 24-Oct-2023
CELL 1.54184 5.7032 24.2184 11.8683 90 91.312 90
ZERR 4 0.0001 0.0005 0.0002 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 68 84 20 4
EQIV $1 -1+X,+Y,+Z
L.S. 10
PLAN  20
SIZE 0.05 0.12 0.19
TEMP -113.15(10)
CONF
HTAB C10 O1_$1
list 4
MORE -1
BOND $H
fmap 2 53
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\NKS2310.hkl">
REM </olex2.extras>
WGHT    0.035300    0.493500
EXTI    0.001764
FVAR       7.20511
C1    1    0.576327    0.829490    0.425682    11.00000    0.02021    0.01956 =
         0.02262    0.00172   -0.00170   -0.00204
N1    3    0.710008    0.827975    0.525975    11.00000    0.02067    0.02478 =
         0.02140   -0.00219   -0.00145    0.00300
O1    4    1.044284    0.779458    0.586071    11.00000    0.02348    0.03215 =
         0.02209    0.00127   -0.00358    0.00338
C2    1    0.683974    0.793636    0.350046    11.00000    0.01935    0.01884 =
         0.02226    0.00372   -0.00082   -0.00197
N2    3    0.876455    0.770529    0.406755    11.00000    0.02031    0.02141 =
         0.01927    0.00060   -0.00034    0.00219
N3    3    1.172112    0.636523    0.433476    11.00000    0.02048    0.02548 =
         0.03286    0.00496    0.00222    0.00267
C3    1    0.597231    0.787037    0.240962    11.00000    0.02828    0.02523 =
         0.02198    0.00097   -0.00169   -0.00361
AFIX  43
H3    2    0.671876    0.763257    0.189186    11.00000   -1.20000
AFIX   0
C4    1    0.396442    0.816579    0.210029    11.00000    0.03089    0.03184 =
         0.02620    0.00671   -0.00812   -0.00472
AFIX  43
H4    2    0.332148    0.812748    0.135891    11.00000   -1.20000
AFIX   0
N4    3    1.087258    0.590758    0.477577    11.00000    0.02226    0.02545 =
         0.04241    0.00679    0.00384    0.00380
C5    1    0.288212    0.851677    0.286032    11.00000    0.02334    0.02915 =
         0.03789    0.00860   -0.00719    0.00022
AFIX  43
H5    2    0.151175    0.871223    0.262565    11.00000   -1.20000
AFIX   0
N5    3    0.856183    0.598672    0.489510    11.00000    0.02032    0.02283 =
         0.03021    0.00258    0.00016   -0.00105
C6    1    0.376062    0.858801    0.395579    11.00000    0.02235    0.02347 =
         0.03316    0.00275   -0.00085    0.00161
AFIX  43
H6    2    0.301892    0.882696    0.447298    11.00000   -1.20000
AFIX   0
C7    1    0.895102    0.791566    0.514377    11.00000    0.01946    0.02149 =
         0.02099    0.00186    0.00103   -0.00089
H10A  2    0.458872    0.875922    0.749338    11.00000    0.03690
H10B  2    0.364564    0.825592    0.661050    11.00000    0.04097
C8    1    0.674610    0.860757    0.625394    11.00000    0.02475    0.02145 =
         0.02414   -0.00346   -0.00268    0.00255
C9    1    0.862835    0.902322    0.650461    11.00000    0.03076    0.03165 =
         0.04218   -0.00981   -0.00046   -0.00549
AFIX 137
H9A   2    1.013615    0.883371    0.660827    11.00000   -1.50000
H9B   2    0.825804    0.922450    0.719442    11.00000   -1.50000
H9C   2    0.872346    0.928362    0.587528    11.00000   -1.50000
AFIX   0
C10   1    0.483789    0.853247    0.683727    11.00000    0.02746    0.03252 =
         0.02896   -0.00571    0.00184    0.00288
C11   1    1.038013    0.728739    0.366447    11.00000    0.02209    0.02245 =
         0.02192    0.00165    0.00424    0.00218
AFIX  23
H11A  2    1.200895    0.740317    0.384875    11.00000   -1.20000
H11B  2    1.021480    0.725930    0.283427    11.00000   -1.20000
AFIX   0
C12   1    0.994518    0.673153    0.417550    11.00000    0.01976    0.02202 =
         0.01857   -0.00082   -0.00120    0.00171
C13   1    0.791326    0.649235    0.453406    11.00000    0.01889    0.02338 =
         0.02676    0.00217   -0.00066    0.00194
AFIX  43
H13   2    0.638578    0.664893    0.452876    11.00000   -1.20000
AFIX   0
C14   1    0.713437    0.556161    0.543318    11.00000    0.02585    0.02371 =
         0.03723    0.00377    0.00006   -0.00559
AFIX  23
H14A  2    0.746715    0.519827    0.508967    11.00000   -1.20000
H14B  2    0.545234    0.564507    0.529705    11.00000   -1.20000
AFIX   0
C15   1    0.763756    0.553255    0.669360    11.00000    0.02907    0.02423 =
         0.03580    0.00293    0.00245   -0.00140
AFIX  23
H15A  2    0.733683    0.589859    0.703238    11.00000   -1.20000
H15B  2    0.931469    0.544300    0.682716    11.00000   -1.20000
AFIX   0
C16   1    0.613941    0.510115    0.726968    11.00000    0.04876    0.02915 =
         0.04007    0.00375    0.00973   -0.00742
AFIX  23
H16A  2    0.446195    0.519093    0.713803    11.00000   -1.20000
H16B  2    0.643818    0.473503    0.693086    11.00000   -1.20000
AFIX   0
C17   1    0.665229    0.507303    0.853045    11.00000    0.06565    0.03347 =
         0.03986    0.00621    0.01222    0.00736
AFIX 137
H17A  2    0.832201    0.499571    0.866492    11.00000   -1.50000
H17B  2    0.571337    0.477838    0.886196    11.00000   -1.50000
H17C  2    0.625225    0.542686    0.887757    11.00000   -1.50000
AFIX   0
HKLF 4
REM  nks2310_a.res in P2(1)/c
REM wR2 = 0.0855, GooF = S = 1.051, Restrained GooF = 1.051 for all data
REM R1 = 0.0336 for 2968 Fo > 4sig(Fo) and 0.0409 for all 3435 data
REM 219 parameters refined using 0 restraints
END
WGHT      0.0353      0.4935
REM Highest difference peak  0.219,  deepest hole -0.207,  1-sigma level  0.034
Q1    1   1.0120  0.6991  0.3977  11.00000  0.05    0.22
Q2    1   0.6434  0.8174  0.3790  11.00000  0.05    0.20
Q3    1   0.7604  0.8796  0.6385  11.00000  0.05    0.19
Q4    1   0.5954  0.8029  0.3948  11.00000  0.05    0.19
Q5    1   0.5106  0.8569  0.4034  11.00000  0.05    0.18
Q6    1   0.8815  0.6593  0.4066  11.00000  0.05    0.18
Q7    1   0.7815  0.7779  0.3753  11.00000  0.05    0.18
Q8    1   0.6281  0.8415  0.6755  11.00000  0.05    0.17
Q9    1   0.6980  0.8406  0.5715  11.00000  0.05    0.17
Q10   1   0.4735  0.8422  0.4152  11.00000  0.05    0.17
Q11   1   0.8874  0.7774  0.4586  11.00000  0.05    0.17
Q12   1   1.3259  0.6415  0.4211  11.00000  0.05    0.17
Q13   1   1.0829  0.6589  0.4242  11.00000  0.05    0.16
Q14   1   0.4777  0.7998  0.2379  11.00000  0.05    0.16
Q15   1   0.3715  0.8621  0.3273  11.00000  0.05    0.16
Q16   1   0.3811  0.8436  0.2462  11.00000  0.05    0.15
Q17   1   0.8222  0.5202  0.8788  11.00000  0.05    0.15
Q18   1   0.7913  0.5795  0.5135  11.00000  0.05    0.14
Q19   1   0.6786  0.7989  0.2908  11.00000  0.05    0.14
Q20   1   0.6139  0.8260  0.4837  11.00000  0.05    0.14
;
_shelx_res_checksum              24221
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.57633(19) 0.82949(4) 0.42568(9) 0.0208(2) Uani d 1 . .
N N1 0.71001(16) 0.82797(4) 0.52597(8) 0.0223(2) Uani d 1 . .
O O1 1.04428(14) 0.77946(4) 0.58607(6) 0.02597(19) Uani d 1 . .
C C2 0.68397(19) 0.79364(4) 0.35005(9) 0.0202(2) Uani d 1 . .
N N2 0.87645(16) 0.77053(4) 0.40675(7) 0.0203(2) Uani d 1 . .
N N3 1.17211(17) 0.63652(4) 0.43348(9) 0.0262(2) Uani d 1 . .
C C3 0.5972(2) 0.78704(5) 0.24096(9) 0.0252(2) Uani d 1 . .
H H3 0.671876 0.763257 0.189186 0.030 Uiso calc 1 . .
C C4 0.3964(2) 0.81658(5) 0.21003(10) 0.0298(3) Uani d 1 . .
H H4 0.332148 0.812748 0.135891 0.036 Uiso calc 1 . .
N N4 1.08726(18) 0.59076(4) 0.47758(9) 0.0300(2) Uani d 1 . .
C C5 0.2882(2) 0.85168(5) 0.28603(11) 0.0302(3) Uani d 1 . .
H H5 0.151175 0.871223 0.262565 0.036 Uiso calc 1 . .
N N5 0.85618(17) 0.59867(4) 0.48951(8) 0.0245(2) Uani d 1 . .
C C6 0.3761(2) 0.85880(5) 0.39558(10) 0.0264(2) Uani d 1 . .
H H6 0.301892 0.882696 0.447298 0.032 Uiso calc 1 . .
C C7 0.89510(19) 0.79157(5) 0.51438(9) 0.0206(2) Uani d 1 . .
H H10A 0.459(3) 0.8759(7) 0.7493(13) 0.037(4) Uiso d 1 . .
H H10B 0.365(3) 0.8256(7) 0.6610(13) 0.041(4) Uiso d 1 . .
C C8 0.6746(2) 0.86076(5) 0.62539(9) 0.0235(2) Uani d 1 . .
C C9 0.8628(2) 0.90232(6) 0.65046(12) 0.0349(3) Uani d 1 . .
H H9A 1.013615 0.883371 0.660827 0.052 Uiso calc 1 . .
H H9B 0.825804 0.922450 0.719442 0.052 Uiso calc 1 . .
H H9C 0.872346 0.928362 0.587528 0.052 Uiso calc 1 . .
C C10 0.4838(2) 0.85325(5) 0.68373(11) 0.0296(3) Uani d 1 . .
C C11 1.03801(19) 0.72874(5) 0.36645(9) 0.0221(2) Uani d 1 . .
H H11A 1.200895 0.740317 0.384875 0.027 Uiso calc 1 . .
H H11B 1.021480 0.725930 0.283427 0.027 Uiso calc 1 . .
C C12 0.99452(19) 0.67315(5) 0.41755(9) 0.0201(2) Uani d 1 . .
C C13 0.79133(19) 0.64923(5) 0.45341(9) 0.0230(2) Uani d 1 . .
H H13 0.638578 0.664893 0.452876 0.028 Uiso calc 1 . .
C C14 0.7134(2) 0.55616(5) 0.54332(11) 0.0289(3) Uani d 1 . .
H H14A 0.746715 0.519827 0.508967 0.035 Uiso calc 1 . .
H H14B 0.545234 0.564507 0.529705 0.035 Uiso calc 1 . .
C C15 0.7638(2) 0.55325(5) 0.66936(11) 0.0297(3) Uani d 1 . .
H H15A 0.733683 0.589859 0.703238 0.036 Uiso calc 1 . .
H H15B 0.931469 0.544300 0.682716 0.036 Uiso calc 1 . .
C C16 0.6139(3) 0.51012(6) 0.72697(12) 0.0392(3) Uani d 1 . .
H H16A 0.446195 0.519093 0.713803 0.047 Uiso calc 1 . .
H H16B 0.643818 0.473503 0.693086 0.047 Uiso calc 1 . .
C C17 0.6652(3) 0.50730(6) 0.85305(13) 0.0462(4) Uani d 1 . .
H H17A 0.832201 0.499571 0.866492 0.069 Uiso calc 1 . .
H H17B 0.571337 0.477838 0.886196 0.069 Uiso calc 1 . .
H H17C 0.625225 0.542686 0.887757 0.069 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
C1 0.0202(5) 0.0196(5) 0.0226(5) -0.0020(4) -0.0017(4) 0.0017(4)
N1 0.0207(4) 0.0248(5) 0.0214(5) 0.0030(4) -0.0015(3) -0.0022(4)
O1 0.0235(4) 0.0322(4) 0.0221(4) 0.0034(3) -0.0036(3) 0.0013(3)
C2 0.0193(5) 0.0188(5) 0.0223(5) -0.0020(4) -0.0008(4) 0.0037(4)
N2 0.0203(4) 0.0214(5) 0.0193(4) 0.0022(4) -0.0003(3) 0.0006(3)
N3 0.0205(5) 0.0255(5) 0.0329(5) 0.0027(4) 0.0022(4) 0.0050(4)
C3 0.0283(6) 0.0252(6) 0.0220(5) -0.0036(5) -0.0017(4) 0.0010(4)
C4 0.0309(6) 0.0318(6) 0.0262(6) -0.0047(5) -0.0081(5) 0.0067(5)
N4 0.0223(5) 0.0254(5) 0.0424(6) 0.0038(4) 0.0038(4) 0.0068(4)
C5 0.0233(6) 0.0291(6) 0.0379(7) 0.0002(5) -0.0072(5) 0.0086(5)
N5 0.0203(5) 0.0228(5) 0.0302(5) -0.0011(4) 0.0002(4) 0.0026(4)
C6 0.0224(5) 0.0235(6) 0.0332(6) 0.0016(4) -0.0008(4) 0.0028(5)
C7 0.0195(5) 0.0215(5) 0.0210(5) -0.0009(4) 0.0010(4) 0.0019(4)
C8 0.0248(5) 0.0214(5) 0.0241(5) 0.0025(4) -0.0027(4) -0.0035(4)
C9 0.0308(6) 0.0317(7) 0.0422(7) -0.0055(5) -0.0005(5) -0.0098(5)
C10 0.0275(6) 0.0325(6) 0.0290(6) 0.0029(5) 0.0018(5) -0.0057(5)
C11 0.0221(5) 0.0224(5) 0.0219(5) 0.0022(4) 0.0042(4) 0.0016(4)
C12 0.0198(5) 0.0220(5) 0.0186(5) 0.0017(4) -0.0012(4) -0.0008(4)
C13 0.0189(5) 0.0234(5) 0.0268(5) 0.0019(4) -0.0007(4) 0.0022(4)
C14 0.0259(6) 0.0237(6) 0.0372(7) -0.0056(5) 0.0001(5) 0.0038(5)
C15 0.0291(6) 0.0242(6) 0.0358(7) -0.0014(5) 0.0025(5) 0.0029(5)
C16 0.0488(8) 0.0292(7) 0.0401(7) -0.0074(6) 0.0097(6) 0.0037(5)
C17 0.0656(10) 0.0335(7) 0.0399(8) 0.0074(7) 0.0122(7) 0.0062(6)
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
0 -1 0 0.0165
0 1 0 0.0325
0 0 -1 0.0680
0 0 1 0.0560
2 1 0 0.0840
-2 -1 0 0.1000
0 -5 1 0.0287
0 5 -1 0.0377
0 -1 1 0.0393
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
N1 C1 C2 . . 106.90(9) ?
C6 C1 N1 . . 131.54(11) ?
C6 C1 C2 . . 121.57(10) ?
C1 N1 C8 . . 126.77(9) ?
C7 N1 C1 . . 109.51(9) ?
C7 N1 C8 . . 123.64(9) ?
N2 C2 C1 . . 106.96(9) ?
C3 C2 C1 . . 121.22(10) ?
C3 C2 N2 . . 131.81(11) ?
C2 N2 C11 . . 128.19(9) ?
C7 N2 C2 . . 110.06(9) ?
C7 N2 C11 . . 121.71(9) ?
N4 N3 C12 . . 108.94(9) ?
C2 C3 H3 . . 121.3 ?
C2 C3 C4 . . 117.47(11) ?
C4 C3 H3 . . 121.3 ?
C3 C4 H4 . . 119.5 ?
C3 C4 C5 . . 121.10(11) ?
C5 C4 H4 . . 119.5 ?
N3 N4 N5 . . 106.93(9) ?
C4 C5 H5 . . 119.2 ?
C6 C5 C4 . . 121.62(11) ?
C6 C5 H5 . . 119.2 ?
N4 N5 C13 . . 111.07(9) ?
N4 N5 C14 . . 120.09(9) ?
C13 N5 C14 . . 128.71(10) ?
C1 C6 C5 . . 117.01(11) ?
C1 C6 H6 . . 121.5 ?
C5 C6 H6 . . 121.5 ?
O1 C7 N1 . . 127.03(10) ?
O1 C7 N2 . . 126.40(10) ?
N2 C7 N1 . . 106.56(9) ?
N1 C8 C9 . . 114.85(10) ?
C10 C8 N1 . . 119.21(11) ?
C10 C8 C9 . . 125.91(11) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
H10A C10 H10B . . 119.5(13) ?
C8 C10 H10A . . 119.0(9) ?
C8 C10 H10B . . 121.5(9) ?
N2 C11 H11A . . 109.1 ?
N2 C11 H11B . . 109.1 ?
N2 C11 C12 . . 112.28(9) ?
H11A C11 H11B . . 107.9 ?
C12 C11 H11A . . 109.1 ?
C12 C11 H11B . . 109.1 ?
N3 C12 C11 . . 120.90(10) ?
N3 C12 C13 . . 108.30(10) ?
C13 C12 C11 . . 130.79(10) ?
N5 C13 C12 . . 104.77(10) ?
N5 C13 H13 . . 127.6 ?
C12 C13 H13 . . 127.6 ?
N5 C14 H14A . . 109.3 ?
N5 C14 H14B . . 109.3 ?
N5 C14 C15 . . 111.53(10) ?
H14A C14 H14B . . 108.0 ?
C15 C14 H14A . . 109.3 ?
C15 C14 H14B . . 109.3 ?
C14 C15 H15A . . 109.1 ?
C14 C15 H15B . . 109.1 ?
C14 C15 C16 . . 112.28(11) ?
H15A C15 H15B . . 107.9 ?
C16 C15 H15A . . 109.1 ?
C16 C15 H15B . . 109.1 ?
C15 C16 H16A . . 109.2 ?
C15 C16 H16B . . 109.2 ?
H16A C16 H16B . . 107.9 ?
C17 C16 C15 . . 112.07(12) ?
C17 C16 H16A . . 109.2 ?
C17 C16 H16B . . 109.2 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 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
C1 N1 . 1.3992(14) ?
C1 C2 . 1.4007(15) ?
C1 C6 . 1.3847(16) ?
N1 C7 . 1.3847(14) ?
N1 C8 . 1.4402(14) ?
O1 C7 . 1.2250(13) ?
C2 N2 . 1.3919(13) ?
C2 C3 . 1.3846(16) ?
N2 C7 . 1.3770(14) ?
N2 C11 . 1.4568(14) ?
N3 N4 . 1.3222(14) ?
N3 C12 . 1.3564(14) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.3924(17) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.3938(19) ?
N4 N5 . 1.3424(13) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.3933(17) ?
N5 C13 . 1.3464(15) ?
N5 C14 . 1.4678(15) ?
C6 H6 . 0.9500 ?
C8 C9 . 1.4965(16) ?
C8 C10 . 1.3158(17) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.966(16) ?
C10 H10B . 0.987(17) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.4995(15) ?
C12 C13 . 1.3719(15) ?
C13 H13 . 0.9500 ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.5184(17) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.5218(17) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 C17 . 1.520(2) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
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
C10 H10B O1 1_455 0.987(17) 2.303(17) 3.2691(16) 165.9(13) yes
C11 H11B O1 4_575 0.9900 2.3500 3.3346(14) 171 yes
C11 H11A Cg1 1_455 0.9900 2.7000 3.4833(12) 136 yes
C15 H15A Cg1 4_554 0.9900 2.9000 3.8400(13) 159 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
C1 N1 C7 O1 . . . . -178.68(11) ?
C1 N1 C7 N2 . . . . 0.08(12) ?
C1 N1 C8 C9 . . . . -112.17(13) ?
C1 N1 C8 C10 . . . . 66.21(16) ?
C1 C2 N2 C7 . . . . -1.17(12) ?
C1 C2 N2 C11 . . . . 176.71(10) ?
C1 C2 C3 C4 . . . . -1.20(17) ?
N1 C1 C2 N2 . . . . 1.18(12) ?
N1 C1 C2 C3 . . . . -178.09(10) ?
N1 C1 C6 C5 . . . . 178.57(12) ?
C2 C1 N1 C7 . . . . -0.79(12) ?
C2 C1 N1 C8 . . . . 175.93(10) ?
C2 C1 C6 C5 . . . . -0.93(17) ?
C2 N2 C7 N1 . . . . 0.68(12) ?
C2 N2 C7 O1 . . . . 179.46(11) ?
C2 N2 C11 C12 . . . . -104.83(12) ?
C2 C3 C4 C5 . . . . 0.38(18) ?
N2 C2 C3 C4 . . . . 179.74(11) ?
N2 C11 C12 N3 . . . . -150.31(10) ?
N2 C11 C12 C13 . . . . 30.88(16) ?
N3 N4 N5 C13 . . . . 0.00(13) ?
N3 N4 N5 C14 . . . . -176.20(10) ?
N3 C12 C13 N5 . . . . -0.12(12) ?
C3 C2 N2 C7 . . . . 177.99(12) ?
C3 C2 N2 C11 . . . . -4.13(19) ?
C3 C4 C5 C6 . . . . 0.16(19) ?
C4 C5 C6 C1 . . . . 0.11(18) ?
N4 N3 C12 C11 . . . . -178.92(10) ?
N4 N3 C12 C13 . . . . 0.13(13) ?
N4 N5 C13 C12 . . . . 0.08(13) ?
N4 N5 C14 C15 . . . . 71.86(14) ?
N5 C14 C15 C16 . . . . 178.92(11) ?
C6 C1 N1 C7 . . . . 179.65(12) ?
C6 C1 N1 C8 . . . . -3.6(2) ?
C6 C1 C2 N2 . . . . -179.20(10) ?
C6 C1 C2 C3 . . . . 1.53(17) ?
C7 N1 C8 C9 . . . . 64.12(15) ?
C7 N1 C8 C10 . . . . -117.50(13) ?
C7 N2 C11 C12 . . . . 72.83(13) ?
C8 N1 C7 O1 . . . . 4.47(18) ?
C8 N1 C7 N2 . . . . -176.77(10) ?
C11 N2 C7 N1 . . . . -177.36(9) ?
C11 N2 C7 O1 . . . . 1.41(17) ?
C11 C12 C13 N5 . . . . 178.80(11) ?
C12 N3 N4 N5 . . . . -0.08(13) ?
C13 N5 C14 C15 . . . . -103.59(14) ?
C14 N5 C13 C12 . . . . 175.86(11) ?
C14 C15 C16 C17 . . . . 179.91(12) ?