#------------------------------------------------------------------------------
#$Date: 2019-01-12 02:26:23 +0200 (Sat, 12 Jan 2019) $
#$Revision: 213011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/04/1550460.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_1550460
loop_
_publ_author_name
'Slassi, Siham'
'Stetsiuk, Oleh'
'Amine, Amina'
'Aarjane, Mohammed'
'El-Ghayoury, Abdelkrim'
'Zouihri, Hafid'
'Yamni, Khalid'
_publ_section_title
;
 2-[(<i>E</i>)-{[3-(1<i>H</i>-Imidazol-1-yl)propyl]imino}methyl]-4-[(<i>E</i>)-(4-methylphenyl)diazenyl]phenol
;
_journal_coeditor_code           HB4279
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x190036
_journal_paper_doi               10.1107/S2414314619000361
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C20 H21 N5 O'
_chemical_formula_moiety         'C20 H21 N5 O'
_chemical_formula_sum            'C20 H21 N5 O'
_chemical_formula_weight         347.42
_chemical_name_common
2-[(<i>E</i>)-{[3-(1<i>H</i>-Imidazol-1-yl)propyl]imino}methyl]-4-[(<i>E</i>)-(4-methylphenyl)diazenyl]phenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.317(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2410(4)
_cell_length_b                   5.9386(2)
_cell_length_c                   25.2112(9)
_cell_measurement_reflns_used    235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      0.7
_cell_volume                     1832.69(11)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'Agilent SuperNova CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5548
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.542
_diffrn_reflns_theta_min         4.006
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.675
_refine_ls_extinction_coef       0.0012(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014/7 (Sheldrick 2014
;
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0842
_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^)+(0.1176P)^2^+1.9097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2340
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                3037
_reflns_number_total             3487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4279sup1.cif
_cod_data_source_block           I
_cod_database_code               1550460
_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  -6 87160.3 697.653   2
   0   0  -7 0.64705 9.85098   2
   0   0  -8 14997.7 231.419   2
   0   0  -9-17.6704 15.6600   2
   0   0 -10 57.1230 19.3947   2
   0   0 -11-7.49020 14.3655   2
   0   0 -12 1583.78 94.0541   2
   0   0 -13-14.8881 15.7662   2
   0   0 -14 2200.51 126.598   2
   0   0 -15 29.4682 24.9341   2
   0   0 -16 6395.06 246.503   2
   0   0 -17-24.7777 17.3302   7
   0   0 -17 13.8441 19.7622   2
   0   0 -18 13388.7 249.152   7
   0   0 -18 13307.2 397.731   2
   0   0 -19 21.8928 33.3312   2
   0   0 -19 11.7506 14.9247   7
   0   0 -20 39690.6 784.917   2
   0   0 -20 40792.6 495.735   7
   0   0 -21-5.69089 33.8156   2
   0   0 -21-0.12722 17.5902   7
   0   0 -22 2939.47 120.856   7
   0   0 -23-6.24637 17.4846   7
   0   0 -24 24.2032 19.0412   7
   0   0 -25 0.28594 17.9019   7
   0   0 -27-17.4419 17.5938   4
   0   0 -28 1138.14 60.6180   4
   0   0 -29-44.3351 14.4815   4
   0   0 -30 809.368 40.5128   4
   0   1   0 228198. 1689.67   1
   0   1  -1 27337.4 349.081   1
   0   1   1 27611.0 343.812   1
   0   1  -2 672.642 50.1606   1
   0   1  -3 155494. 1253.57   1
   0   1  -4 98202.3 904.148   1
   0   1  -6 200.293 31.8058   2
   0   1  -7 3249.45 127.211   2
   0   1  -8 18918.2 339.897   2
   0   1  -9 839.437 71.5772   2
   0   1 -10 2688.56 135.692   2
   0   1 -11 7196.01 234.252   2
   0   1 -12 104.944 34.3495   2
   0   1 -13 2660.82 156.133   2
   0  -1 -14 4426.04 167.362   2
   0   1 -14 4260.60 208.067   2
   0   1 -15 5663.19 252.429   2
   0  -1 -15 5694.44 200.659   2
   0   1 -16 6477.77 282.657   2
   0  -1 -16 6520.70 226.674   2
   0   1 -17 3058.56 198.921   2
   0  -1 -17 3368.19 120.121   7
   0   1 -17 3263.78 109.931   7
   0  -1 -17 3224.37 167.310   2
   0  -1 -18 3976.71 134.892   7
   0  -1 -18 3797.08 193.819   2
   0   1 -18 4068.94 126.954   7
   0  -1 -19 2035.24 148.262   2
   0  -1 -19 2274.66 104.459   7
   0   1 -19 2298.37 96.8057   7
   0  -1 -20 3252.60 195.762   2
   0  -1 -20 3321.84 127.222   7
   0   1 -20 3414.63 120.653   7
   0   1 -21 31.0114 17.1381   7
   0  -1 -21 24.0164 17.3430   7
   0  -1 -21-7.75424 32.9199   2
   0   1 -21 37.5500 44.4788   1
   0  -1 -22 1012.73 72.6655   7
   0   1 -22 1069.58 69.2288   7
   0  -1 -23 3177.20 127.105   7
   0   1 -23 3185.44 119.305   7
   0  -1 -24 4008.32 142.803   7
   0  -1 -25 321.358 42.5086   7
   0   1 -26 3.92263 11.9536   4
   0  -1 -26 5.45438 20.2853   7
   0   1 -27 136.957 20.6666   4
   0  -1 -27 120.217 27.6985   4
   0  -1 -28 177.419 28.2693   4
   0  -1 -29 37.3366 15.4021   4
   0  -1 -30 107.840 17.6592   4
   0   2   0 354620. 2735.70   1
   0   2  -1 567.222 65.2004   1
   0   2   1 557.027 63.4474   1
   0   2  -2 47.7931 27.5637   1
   0   2  -3 2991.99 149.317   1
   0   2  -4 18.4586 30.0716   1
   0   2  -5 379.307 58.3883   1
   0   2  -6 6241.26 233.268   1
   0   2  -7 14369.1 374.201   1
   0   2  -8 40078.8 676.635   1
   0   2  -9 269.793 56.2378   1
   0   2 -10 287.694 59.8787   1
   0   2 -11 44.4447 34.7569   1
   0   2 -12 17.0295 33.1260   1
   0   2 -13-0.65333 23.5304   1
   0   2 -14 10232.7 402.145   1
   0   2 -15 134.225 50.7965   1
   0  -2 -15 75.6666 21.7115   7
   0   2 -16 183.921 61.3257   1
   0  -2 -16 194.253 31.8898   7
   0   2 -17 273.077 77.9802   1
   0  -2 -17 244.788 35.3424   7
   0  -2 -18-5.60897 17.2479   7
   0  -2 -18-12.3682 27.1035   2
   0   2 -18-20.6666 40.7364   1
   0  -2 -19 9191.54 308.051   2
   0   2 -19 8800.45 428.011   1
   0  -2 -19 9183.39 217.334   7
   0   2 -20 4253.54 302.725   1
   0  -2 -20 4319.16 218.421   2
   0  -2 -20 4563.61 152.036   7
   0  -2 -21 1116.60 74.9557   7
   0  -2 -22 503.233 51.7742   7
   0  -2 -23-22.1353 22.6084   7
   0  -2 -24 1556.95 86.2270   7
   0  -2 -25 5492.39 160.629   4
   0  -2 -25 5462.53 156.728   7
   0  -2 -26 187.422 29.3672   7
   0  -2 -26 213.196 32.7917   4
   0  -2 -27 37.8187 18.4662   4
   0  -2 -28 145.499 23.5110   4
   0  -2 -29 382.149 31.2742   4
   0  -2 -30 7.23999 7.94316   4
   0   3   0 5023.48 234.956   1
   0   3  -1 62.7558 37.0077   1
   0   3  -2 1338.06 129.148   1
   0   3  -3 27228.3 589.277   1
   0   3  -4 1.85067 27.5622   1
   0   3  -5 14764.7 435.325   1
   0   3  -6 20.9054 25.8477   1
   0   3  -7 3855.18 229.047   1
   0   3  -8 4633.53 256.901   1
   0   3  -9 795.425 118.619   1
   0   3 -10 754.464 109.486   1
   0   3 -11 1327.74 151.352   1
   0   3 -12 2244.02 200.037   1
   0   3 -13 196.168 64.4464   1
   0  -3 -14 25.6618 17.4523   7
   0   3 -14 2.16008 28.9837   1
   0   3 -15 33.0614 39.0618   1
   0   3  15 88.8862 21.7928   6
   0  -3 -15 92.4004 22.8292   7
   0  -3 -16 210.924 31.2200   7
   0   3  16 202.087 31.0408   6
   0   3 -17 10597.2 484.465   1
   0  -3 -17 10856.5 226.815   7
   0  -3 -18 17324.6 296.958   7
   0   3 -18 16613.6 619.939   1
   0  -3 -19 3180.00 120.627   7
   0  -3 -20 938.296 65.9235   7
   0  -3 -21 3205.56 119.702   7
   0  -3 -21 3015.08 118.768   4
   0   3  22 11266.7 200.912   8
   0  -3 -22 10869.6 227.962   4
   0  -3 -22 11066.0 224.826   7
   0  -3 -23 1896.22 88.8540   4
   0  -3 -23 1789.42 84.4913   7
   0  -3 -24 3.57841 14.1547   7
   0  -3 -24-0.23574 15.1140   4
   0  -3 -25 31.7255 18.1416   4
   0  -3 -26 707.015 45.5193   4
   0  -3 -27 148.486 20.5719   4
   0  -3 -28 20.1159 9.14808   4
   0   4   0 4972.91 119.662   6
   0   4   1 38.3070 12.3213   6
   0   4   2 16.3432 11.4763   6
   0   4   3 1602.37 67.7533   8
   0   4   3 1618.41 71.8575   6
   0   4  -3 1782.58 171.287   1
   0   4  -4 1308.26 150.740   1
   0   4   4 1202.03 60.0791   8
   0   4   4 1186.77 62.3914   6
   0   4   5 12370.1 216.417   6
   0   4  -5 11986.7 458.709   1
   0   4   6 16.2155 15.2513   6
   0   4  -6 8.47177 28.1037   1
   0   4   7 1096.75 63.2763   6
   0   4  -7 1137.39 146.584   1
   0   4  -8 241.901 74.6941   1
   0   4   8 263.508 33.5924   6
   0   4   9 9950.51 202.941   6
   0   4  -9 10210.4 452.254   1
   0   4 -10 42.3339 42.0516   1
   0   4  10 83.2610 19.4630   6
   0   4 -11 1021.27 148.402   1
   0   4  11 1031.77 65.9860   6
   0   4 -12 31.4272 52.3078   1
   0   4  12 69.6352 23.0492   6
   0   4  13 9320.22 205.957   6
   0   4 -13 9394.82 461.561   1
   0   4  14 735.657 58.8398   6
   0   4 -14 682.641 124.087   1
   0   4  15 8736.25 196.589   6
   0   4  16 920.130 62.1922   6
   0   4  17 268.509 34.1126   6
   0   4  18 2.28919 15.2891   8
   0   4  18 0.96477 17.0805   6
   0   4  19 266.953 30.3026   6
   0   4  19 231.668 31.8643   8
   0   4  20 42.7818 18.8304   8
   0   4  21 331.299 33.6655   8
   0  -4 -21 319.539 32.1853   4
   0   4  22 334.835 31.8496   8
   0  -4 -22 284.862 28.9408   4
   0   4  23 143.985 18.7059   8
   0   5   0 3211.47 93.3612   8
   0   5   1 88.1002 17.6788   8
   0   5  -1 121.272 19.0148   8
   0   5   2 138.713 25.9697   6
   0   5   2 126.349 21.6768   8
   0   5   3 2531.94 88.7617   8
   0   5   3 2440.12 93.9491   6
   0   5   4 351.095 33.9547   8
   0   5  -4 311.641 28.6080   5
   0   5   4 321.050 35.8748   6
   0   5  -5 10.1571 8.54565   5
   0   5   5 22.0971 15.2297   8
   0   5   5 18.2679 14.8988   6
   0   5  -6 588.545 36.3914   5
   0   5   6 503.594 45.3208   6
   0   5   6 509.387 43.2562   8
   0   5   7 1604.92 80.6408   6
   0   5   7 1639.68 77.2811   8
   0   5   8 404.593 42.6229   6
   0   5   8 378.211 38.9489   8
   0   5   9 338.617 38.9060   6
   0   5   9 335.085 38.4940   8
   0   5  10 1931.30 89.1432   6
   0   5  10 1782.77 83.3850   8
   0   5  11 39.4439 21.1426   6
   0   5  11 91.9107 26.0767   8
   0   5  12-8.99160 17.6320   6
   0   5  12 15.5954 19.3392   8
   0   5  13 1232.00 70.5225   6
   0   5  13 1308.33 71.0427   8
   0   5  14 535.578 45.4339   6
   0   5  14 616.794 49.9633   8
   0   5  15 222.887 31.2313   8
   0   5  15 221.251 29.0317   6
   0   5  16 49.6245 20.1728   6
   0   5  16 41.1457 19.3614   8
   0   5  17 527.372 42.6953   8
   0   5  18 517.727 40.0746   8
   0   5  19 3.73009 11.7066   8
   0   5  20 1261.88 52.7424   8
   0   5  21 41.1597 13.8473   8
   0   5  22 333.760 21.4201   8
   0   6   0 323.318 33.7099   5
   0   6   1 132.494 18.1110   8
   0   6  -1 135.441 19.7241   5
   0   6   2 6.73606 10.9718   8
   0   6  -2 8.49294 9.17986   5
   0   6  -3 1101.09 48.7833   5
   0   6   3 1044.13 50.5133   8
   0   6  -4 44.4202 12.6448   5
   0   6   4 28.6181 13.3273   8
   0   6   5 75.4857 16.8284   8
   0   6  -5 84.3475 13.1855   5
   0   6   6 86.6718 17.7555   8
   0   6   7 7.59526 11.4036   8
   0   6   8 5.00626 11.7830   8
   0   6   9 548.828 38.6413   8
   0   6  10 763.399 45.9821   8
   0   6  11 1106.02 54.4535   8
   0   6  12 214.262 24.4923   8
   0   6  13-0.77601 11.0341   8
   0   6  14-1.24479 11.5325   8
   0   6  15 1886.29 61.3412   8
   0   6  16 1069.88 39.5085   5
   0   6  16 1131.63 44.8904   8
   0   6  17-3.75144 8.87456   8
   0   6  18 1234.55 38.5491   8
   0   7   0 286.586 18.2427   5
   0   7   1 135.650 13.4866   5
   0   7  -1-5.73436 2.80483   5
   0   7   2 88.8622 12.0351   5
   0   7   3 1030.24 36.9395   5
   0   7   4 264.570 19.1780   5
   0   7   5 88.9484 12.5461   5
   0   7   6 614.098 29.0152   5
   0   7   7 1.69430 6.39388   5
   0   7   8 3.44765 6.59835   5
   0   7   9 80.2476 10.6223   5
   0   7  10 257.304 16.1107   5
   1   0 -30-13.9233 8.65882   4
   1   0 -29 358.259 33.8499   4
   1   0 -28 5.40072 13.4967   4
   1   0 -26 2.83293 15.6260   7
   1   0 -25 66.9422 21.1115   7
   1   0 -24 9.97443 17.8751   7
   1   0 -23 1401.86 83.5092   7
   1   0 -22-37.1320 41.7675   2
   1   0 -22 2.64348 19.8367   7
   1   0 -21 18592.4 555.940   2
   1   0 -21 19924.0 330.929   7
   1   0 -20 4.61471 16.9619   7
   1   0 -20-7.21167 23.1893   2
   1   0 -19 231.614 59.5273   2
   1   0 -19 198.056 31.0234   7
   1   0 -18-2.34282 14.5601   7
   1   0 -18 38.3547 33.9843   2
   1   0 -17 3954.41 125.558   7
   1   0 -17 3669.55 203.363   2
   1   0 -16 12.2294 25.8556   2
   1   0 -15 909.699 90.5544   2
   1   0 -14 11.8091 18.2205   2
   1   0 -13 2803.39 137.555   2
   1   0 -12 0.58009 20.0509   2
   1   0 -11 29798.5 432.870   2
   1   0 -10-10.2837 17.5995   2
   1   0  -9 26710.3 362.716   2
   1   0  -8-10.0932 19.3194   2
   1   0  -7 386349. 2674.71   2
  -1   0   2 1.83483 5.69709   3
  -1   0   1 66646.6 519.148   3
  -1   0   0 20.6451 6.11145   3
  -1   0  -1 16596.9 195.444   3
  -1   0  -2 3.88097 2.19212   2
  -1   0  -2-7.05043 8.61032   3
  -1   0  -3 56084.8 408.205   2
  -1   0  -4 10.3737 7.52700   2
  -1   0  -5 192802. 1335.44   2
  -1   0  -6 1.51772 8.88303   2
  -1   0  -7 20196.7 250.168   2
  -1   0  -8-5.15723 11.3956   2
  -1   0  -9 143.471 23.4008   2
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   4   4   2 188.197 23.4362   8
   4   4   3 71.5127 18.4952   5
   4   4   3 67.7124 18.5353   8
   4   4   4 17132.2 238.504   8
   4   4   5 2015.02 76.3524   8
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   4   4   8 243.899 30.9070   8
   4   4   9 1318.13 67.0865   8
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   4   4  12 803.122 51.3329   8
   4   4  13 26.8202 10.8270   5
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   4   4  14 19.8348 14.9933   8
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  11   2  -3 183.397 24.8423   8
 -11  -2   3 185.032 31.6383   4
 -11  -2   2 1217.52 73.4001   4
  11   2  -2 1073.85 52.6738   8
 -11  -2   1 844.776 63.2547   4
  11   2  -1 846.812 45.6282   8
 -11  -2   0 5751.45 160.290   4
  11   2   0 5362.34 116.171   8
  11   2   1 2787.78 80.5847   8
 -11  -2  -1 3001.83 116.776   4
  11   2   2 9188.79 150.560   8
 -11  -2  -2 9579.74 210.884   4
  11   2   3 2641.98 74.4450   8
 -11  -2  -3 2750.90 110.255   4
  11   2   4 1226.16 48.3404   8
 -11  -2  -4 1265.12 74.9339   4
 -11  -2  -5 221.071 36.9424   4
 -11  -2  -6 3242.11 118.797   4
 -11  -2  -7 1257.56 74.8333   4
 -11  -2  -8 371.005 43.2686   4
 -11  -2  -9 178.053 30.1812   4
 -11  -2 -10 495.538 47.4276   4
 -11  -2 -11 49.1335 22.3821   4
 -11  -2 -12-4.47621 18.2127   4
 -11  -2 -13-1.38278 14.8065   4
 -11  -2 -14 21.0514 18.3263   4
 -11  -2 -15 9.78049 13.0165   4
 -11  -2 -16 153.383 24.6783   4
 -11  -2 -17 711.856 42.8317   4
 -11  -2 -18 391.820 30.5339   4
 -11  -2 -19 411.633 27.9756   4
  11  -3 -17 9.80764 9.30929   7
  11  -3 -16 167.276 21.9746   7
  11  -3 -15 52.5381 16.0834   7
  11  -3 -14 60.1485 16.4433   7
  11  -3 -13 107.225 20.9127   7
  11  -3 -12 916.553 56.9708   7
  11  -3 -11 785.192 52.9391   7
  11  -3 -10-11.9267 14.9811   7
  11  -3  -9 152.090 28.5552   7
  11  -3  -8 834.113 58.8474   7
  11  -3  -7 96.0958 29.4184   7
  11  -3  -6 5570.40 152.570   7
  11  -3  -5 35.6624 19.4988   7
  11   3  -5 18.2530 12.7800   8
 -11  -3   4 1605.91 77.1165   4
  11   3  -4 1661.83 63.2130   8
 -11  -3   3 450.490 42.2875   4
  11   3  -3 452.490 33.0627   8
  11   3  -2-0.93937 11.8584   8
 -11  -3   2-2.85200 14.1592   4
 -11  -3   1 394.458 39.6938   4
  11   3  -1 418.040 31.4894   8
  11   3   0 98.8801 16.9068   8
 -11  -3   0 106.463 23.3809   4
  11   3   1 7.73330 10.9837   8
 -11  -3  -1 26.7371 18.8489   4
  11   3   2 225.214 21.8243   8
 -11  -3  -2 248.203 31.8049   4
 -11  -3  -3 435.670 42.1264   4
  11   3   3 431.114 29.1185   8
  11   3   4 66.2849 14.4415   8
 -11  -3  -4 79.6719 22.7065   4
  11   3   5 483.152 30.5805   8
 -11  -3  -5 479.020 43.7507   4
  11   3   6 1182.67 44.8698   8
 -11  -3  -6 1239.55 66.9944   4
  11   3   7 134.772 14.9629   8
 -11  -3  -7 111.295 22.4918   4
 -11  -3  -8 452.731 40.4127   4
 -11  -3  -9 70.8509 19.5079   4
 -11  -3 -10 111.805 23.7850   4
 -11  -3 -11 1596.54 68.7553   4
 -11  -3 -12 1.07319 11.9166   4
 -11  -3 -13 106.018 19.3311   4
 -11  -3 -14 22.8244 13.5645   4
 -11  -3 -15-8.62417 8.44254   4
 -11  -3 -16-12.4611 9.41398   4
 -11  -3 -17 417.610 25.3987   4
 -11   4  12 504.890 30.0085   6
  11  -4 -11 79.5120 15.9129   7
  11  -4 -10 228.324 23.9845   7
  11  -4  -9 39.5033 13.8114   7
  11  -4  -8 339.387 30.4046   7
  11  -4  -7 34.3934 14.0214   7
  11  -4  -6 29.3827 13.7486   7
  11  -4  -5 84.5515 17.0743   7
  11  -4  -4 32.2945 13.9918   7
  11   4  -4 19.1734 10.3808   8
  11  -4  -3 3.60461 10.9613   7
  11   4  -3 3.20348 8.67598   8
  11   4  -2 440.317 28.7693   8
  11  -4  -2 483.489 36.8165   7
  11  -4  -1 209.043 24.9817   7
  11   4  -1 212.648 20.6205   8
  11   4   0 1568.23 52.2446   8
  11  -4   0 1646.61 66.6924   7
  11   4   1 2536.28 66.8701   8
  11  -4   1 2617.28 83.6464   7
  11   4   2 1632.86 52.6439   8
  11  -4   2 1734.20 66.5320   7
  11  -4   3 68.8853 16.9946   7
  11   4   3 87.0262 13.5240   8
  11  -4   4 197.174 22.6734   7
  11   4   4 190.789 17.7383   8
  11   4   5 1772.77 50.6370   8
  11   4   6 1544.82 45.9244   8
 -11  -4  -7 1094.41 45.5758   4
  11   4   7 1347.33 40.3476   8
  11   4   8 51.9445 8.40670   8
 -11  -4  -8 43.9081 11.1612   4
  11   5   0 254.534 16.4388   8
  11   5   1 173.240 13.5082   8
  11   5   2 11.4747 5.69228   8
  12   0 -15-0.16534 4.56952   7
  12   0 -14 2.54343 10.2375   7
  12   0 -13 2.35196 9.81837   7
  12   0 -12 700.794 45.0435   7
  12   0 -11-0.63091 10.2785   7
  12   0 -10 6312.28 145.714   7
  12   0  -9 9.83382 15.4734   7
  12   0  -8 5070.69 133.169   7
  12   0  -7-3.98365 12.5941   7
  12   0  -6 3120.89 106.577   7
 -12   0   4 3204.49 118.260   4
 -12   0   3-7.11123 21.7222   4
 -12   0   2 1300.38 75.9844   4
 -12   0   1 25.6308 23.0057   4
 -12   0   0 1645.27 83.2753   4
 -12   0  -1 6.06010 17.4449   4
 -12   0  -2 404.249 42.4779   4
 -12   0  -3-3.01513 16.3210   4
 -12   0  -4 742.325 54.5082   4
 -12   0  -5 25.0934 21.1548   4
 -12   0  -6 3343.33 114.337   4
 -12   0  -7 11.4828 20.7228   4
 -12   0  -8 3767.26 118.248   4
 -12   0  -9 11.6151 15.6169   4
 -12   0 -10 1059.47 60.4433   4
 -12   0 -11 1.30584 13.2353   4
 -12   0 -12 2701.55 90.6717   4
 -12   0 -13-4.21045 11.7033   4
 -12   0 -14 1480.48 61.2094   4
 -12   0 -15 4.25612 8.72742   4
 -12   0 -16 38.6791 10.2904   4
 -12   0 -17-3.88117 3.98791   4
  12  -1 -18 5297.19 100.400   7
  12  -1 -17 962.614 45.7083   7
  12  -1 -16 121.112 19.7901   7
  12  -1 -15 92.1208 19.0261   7
  12  -1 -14 62.5887 17.1520   7
  12  -1 -13 26.3262 14.4642   7
  12  -1 -12 184.696 26.8523   7
  12  -1 -11 171.982 27.8209   7
  12  -1 -10 1331.41 69.6700   7
  12  -1  -9 308.651 36.2230   7
  12  -1  -8 807.963 56.1071   7
  12  -1  -7 113.020 27.2620   7
  12  -1  -6 1651.44 80.9346   7
 -12  -1   5 271.329 41.4979   4
 -12  -1   4 2757.33 108.620   4
 -12  -1   3 86.8772 26.6454   4
 -12  -1   2 6487.94 169.689   4
 -12   1   1 13.9317 13.5363   4
 -12  -1   1 70.3064 26.0903   4
 -12   1   0 342.384 36.4616   4
 -12  -1   0 401.394 44.0928   4
 -12   1  -1 176.805 31.4467   4
 -12  -1  -1 161.452 32.2095   4
 -12   1  -2 16911.3 263.041   4
 -12  -1  -2 17255.7 285.027   4
 -12   1  -3 4.54504 18.2446   4
 -12  -1  -3-4.51237 18.9900   4
 -12   1  -4 39.8774 16.9987   4
 -12  -1  -4 55.4367 23.1519   4
 -12   1  -5 340.314 33.4936   4
 -12  -1  -5 321.742 39.8916   4
 -12   1  -6 572.268 42.9516   4
 -12  -1  -6 589.414 50.9056   4
 -12   1  -7 333.265 32.3253   4
 -12  -1  -7 320.685 38.9868   4
 -12   1  -8 3.52940 10.5430   4
 -12  -1  -8 2.86960 17.2461   4
 -12  -1  -9-6.34279 16.8330   4
 -12  -1 -10 465.361 42.9269   4
 -12  -1 -11 570.935 45.6795   4
 -12  -1 -12 1298.48 65.0685   4
 -12  -1 -13 644.359 44.9787   4
 -12  -1 -14 1670.74 68.3460   4
 -12  -1 -15 13.3978 10.8763   4
 -12  -1 -16 36.9071 12.1563   4
 -12  -1 -17 400.157 28.2565   4
 -12  -1 -18 108.807 14.0363   4
  12  -2 -17 452.308 30.0952   7
  12  -2 -16 223.955 23.6196   7
  12  -2 -15 3584.28 97.0628   7
  12  -2 -14 118.811 20.9293   7
  12  -2 -13 72.9848 18.4379   7
  12  -2 -12 249.632 29.6975   7
  12  -2 -11 163.146 24.3325   7
  12  -2 -10 812.026 53.9578   7
  12  -2  -9 215.005 32.5310   7
  12  -2  -8 753.603 54.3989   7
  12  -2  -7 12.7889 20.7602   7
  12  -2  -6 1429.84 75.7960   7
  12  -2  -5 2012.41 91.2485   7
 -12  -2   4 708.487 58.4214   4
 -12  -2   3 6.98114 20.5039   4
 -12  -2   2 77.0942 25.3289   4
 -12  -2   1 7631.82 177.654   4
 -12  -2   0 6894.38 170.487   4
 -12  -2  -1 65.0199 25.9220   4
 -12  -2  -2 74.2290 22.7245   4
 -12  -2  -3 1083.72 64.6866   4
 -12  -2  -4 206.173 33.0227   4
 -12  -2  -5 1975.60 87.3346   4
 -12  -2  -6 769.208 55.3188   4
 -12  -2  -7 537.787 46.9161   4
 -12  -2  -8 115.169 24.0465   4
 -12  -2  -9 710.648 51.2726   4
 -12  -2 -10 143.825 26.0648   4
 -12  -2 -11 277.382 30.7542   4
 -12  -2 -12 312.526 32.0011   4
 -12  -2 -13 294.505 29.2431   4
 -12  -2 -14 185.640 22.9672   4
 -12  -2 -15 8.31992 10.5132   4
 -12  -2 -16 22.0779 9.67863   4
 -12  -2 -17 300.676 22.0874   4
  12  -3 -14 46.4789 13.1502   7
  12  -3 -13 1422.90 56.6615   7
  12  -3 -12-4.53140 10.3445   7
  12  -3 -11 18.0177 13.3571   7
  12  -3 -10 352.725 33.7183   7
  12  -3  -9 31.1220 15.5694   7
  12  -3  -8 454.149 38.6466   7
  12  -3  -7 669.250 47.1497   7
  12  -3  -6 374.664 37.5062   7
  12  -3  -5 1587.66 72.9531   7
  12  -3  -4 152.923 26.6832   7
  12  -3  -3 1453.23 70.8609   7
  12  -3  -2 43.1620 19.1723   7
 -12  -3   2 44.0571 16.7591   4
 -12  -3   1 1228.41 62.0210   4
 -12  -3   0 355.890 34.8901   4
 -12  -3  -1 34.8502 15.6413   4
 -12  -3  -2 74.1383 19.0338   4
 -12  -3  -3 279.706 32.4328   4
 -12  -3  -4 45.0401 16.0823   4
 -12  -3  -5 225.406 27.2487   4
 -12  -3  -6 114.215 22.5777   4
 -12  -3  -7 78.8673 19.2437   4
 -12  -3  -8 228.780 25.9528   4
 -12  -3  -9 5.55416 10.8556   4
 -12  -3 -10 44.4218 14.4550   4
 -12  -3 -11 110.876 17.3525   4
 -12  -3 -12 46.8477 12.0340   4
 -12  -3 -13 132.080 16.0931   4
  12  -4  -5 149.704 17.1663   7
  12  -4  -4 40.3827 11.6792   7
  12  -4  -3 25.0243 9.25763   7
  12  -4  -2 353.267 27.0501   7
  12  -4  -1 619.034 34.4943   7
  12  -4   0 3319.11 78.6692   7
  12  -4   1 1010.66 42.6816   7
  13   0 -12 3.64268 4.71584   7
  13   0 -11 1.97723 5.10844   7
  13   0 -10 14.4668 11.3256   7
  13   0  -9 3176.54 90.1174   7
  13   0  -8 3.30221 9.93986   7
  13   0  -7 1354.40 61.1927   7
  13   0  -6 1.66848 10.4649   7
  13   0  -5 394.148 34.3639   7
  13   0  -4-1.95176 11.6614   7
 -13   0   2 35.5428 19.5956   4
 -13   0   1 2916.80 102.725   4
 -13   0   0 12.8454 15.7158   4
 -13   0  -1 1651.65 76.6954   4
 -13   0  -2-7.45089 13.7640   4
 -13   0  -3-23.8273 19.3233   4
 -13   0  -4 12.2456 13.8862   4
 -13   0  -5 405.316 37.9315   4
 -13   0  -6 0.13558 13.2479   4
 -13   0  -7 299.049 31.9010   4
 -13   0  -8-25.2198 15.4861   4
 -13   0  -9 106.247 19.4393   4
 -13   0 -10 16.9399 12.1626   4
 -13   0 -11 66.4708 15.2866   4
 -13   0 -12-3.85112 9.91623   4
 -13   0 -13-21.6703 9.28097   4
 -13   0 -14-0.78111 3.74793   4
  13  -1 -14 505.236 31.2508   7
  13  -1 -13 307.279 25.8637   7
  13  -1 -12 139.218 20.1096   7
  13  -1 -11 143.590 21.1062   7
  13  -1 -10 16.0914 12.4419   7
  13  -1  -9 859.791 50.3151   7
  13  -1  -8 12.7111 12.0534   7
  13  -1  -7 27.2381 14.6448   7
  13  -1  -6 86.3463 21.9507   7
  13  -1  -5 500.431 41.9402   7
  13  -1  -4 484.276 41.8106   7
 -13  -1   3 3609.08 115.810   4
 -13  -1   2 186.432 30.1693   4
 -13  -1   1 533.427 48.5249   4
 -13  -1   0 99.9135 28.8370   4
 -13  -1  -1 1754.28 81.1877   4
 -13  -1  -2-0.03105 16.5474   4
 -13   1  -3 287.834 29.2860   4
 -13  -1  -3 303.507 35.7105   4
 -13   1  -4 11.1871 11.6662   4
 -13  -1  -4 19.6744 15.3033   4
 -13   1  -5 92.0909 17.4644   4
 -13  -1  -5 96.8147 21.1623   4
 -13   1  -6 17.7906 7.46220   4
 -13  -1  -6 45.0218 16.5422   4
 -13  -1  -7 258.941 31.6411   4
 -13  -1  -8 58.8380 18.8988   4
 -13  -1  -9 41.7485 15.7236   4
 -13  -1 -10 263.513 27.7921   4
 -13  -1 -11 174.807 23.0384   4
 -13  -1 -12 1230.57 53.3608   4
 -13  -1 -13 595.525 35.7180   4
 -13  -1 -14-3.88861 7.97626   4
 -13  -1 -15 2193.94 56.6775   4
  13  -2 -13 94.6251 14.9611   7
  13  -2 -12 140.149 18.7397   7
  13  -2 -11 228.444 24.8715   7
  13  -2 -10-21.1851 13.8754   7
  13  -2  -9 928.639 50.3509   7
  13  -2  -8 576.392 40.9694   7
  13  -2  -7 1470.16 65.8993   7
  13  -2  -6 2186.49 82.1610   7
  13  -2  -5 53.8645 16.0167   7
  13  -2  -4 4.28196 15.9184   7
  13  -2  -3 6824.72 153.782   7
 -13  -2   2 4379.26 124.649   4
 -13  -2   1 644.104 46.0173   4
 -13  -2   0 4.58447 15.4914   4
 -13  -2  -1 756.880 49.2888   4
 -13  -2  -2 550.781 41.6403   4
 -13  -2  -3 170.053 27.9114   4
 -13  -2  -4 388.535 37.0557   4
 -13  -2  -5 656.654 44.6217   4
 -13  -2  -6 757.727 47.4796   4
 -13  -2  -7 269.178 29.1331   4
 -13  -2  -8 856.817 48.0199   4
 -13  -2  -9 240.685 26.7060   4
 -13  -2 -10 57.8013 15.0293   4
 -13  -2 -11 499.812 33.8928   4
 -13  -2 -12 112.736 17.1736   4
 -13  -2 -13 1578.80 52.0035   4
  13  -3 -10 113.801 15.2348   7
  13  -3  -9 0.10432 8.15698   7
  13  -3  -8 619.415 36.2551   7
  13  -3  -7 142.560 19.1028   7
  13  -3  -6 15.4695 11.3720   7
  13  -3  -5 3317.07 90.4803   7
  13  -3  -4 100.415 19.2098   7
  13  -3  -3 17.5408 12.2179   7
  13  -3  -2 102.049 19.1629   7
  13  -3  -1 265.834 27.0894   7
  13  -3   0 90.1725 18.8226   7
  13  -3   1 17.1750 12.5019   7
  13  -3   2 203.416 23.7812   7
 -13  -3  -2 141.409 20.2940   4
 -13  -3  -3 10.1265 9.17735   4
 -13  -3  -4-5.08439 9.85332   4
 -13  -3  -5 14.9602 10.3732   4
 -13  -3  -6 143.147 19.0301   4
 -13  -3  -7 19.6388 9.31917   4
 -13  -3  -8 760.020 36.3012   4
  14   0  -7 8.53224 4.59326   7
  14   0  -6-1.90562 4.46262   7
  14   0  -5-0.21290 4.46741   7
  14   0  -4 926.626 43.5739   7
  14   0  -3-0.98796 7.79486   7
  14   0  -2 343.780 28.7213   7
  14   0  -1-12.4683 10.5642   7
 -14   0  -2 332.325 31.8015   4
 -14   0  -3-13.7095 10.7073   4
 -14   0  -4 99.5677 18.5687   4
 -14   0  -5-21.0256 12.8372   4
 -14   0  -6 12.9777 9.13410   4
 -14   0  -7-16.4359 10.6287   4
 -14   0  -8 2717.96 71.2808   4
 -14   0  -9-22.6595 8.33422   4
  14  -1 -10 72.2376 12.2260   7
  14  -1  -9 65.6357 13.4696   7
  14  -1  -8 416.803 29.1778   7
  14  -1  -7 1100.41 48.7077   7
  14  -1  -6 28.9579 10.3981   7
  14  -1  -5 214.560 23.8546   7
  14  -1  -4 329.600 28.9434   7
  14  -1  -3 238.617 26.0611   7
  14  -1  -2 1632.53 64.4951   7
  14  -1  -1 66.3662 16.3989   7
 -14  -1  -1 381.783 34.2303   4
 -14  -1  -2-7.39073 10.4613   4
 -14  -1  -3 20.8043 13.3841   4
 -14  -1  -4 188.352 24.4501   4
 -14  -1  -5 80.2703 16.7937   4
 -14  -1  -6 82.2323 16.9850   4
 -14  -1  -7 17.6320 10.9582   4
 -14  -1  -8 405.917 29.7338   4
 -14  -1  -9 49.1929 11.6463   4
 -14  -1 -10 2551.14 65.6657   4
  14  -2  -8 1015.91 42.2371   7
  14  -2  -7 1443.04 52.4674   7
  14  -2  -6 887.149 42.0332   7
  14  -2  -5 1271.04 51.5592   7
  14  -2  -4 587.769 37.1715   7
  14  -2  -3 773.218 41.6282   7
  14  -2  -2 142.282 20.1398   7
  14  -2  -1 10.9077 10.7741   7
  14  -2   0 1569.13 60.6467   7
  14  -2   1 18.9021 11.2384   7
 -14  -2  -2 434.968 34.6763   4
 -14  -2  -3 3.98523 11.1661   4
 -14  -2  -4 8.54598 9.56928   4
 -14  -2  -5 38.2103 11.4571   4
 -14  -2  -6 31.1143 11.2215   4
 -14  -2  -7 3.72601 8.78057   4
 -14  -2  -8 89.4869 14.0719   4
   0   0   0    0.00    0.00   0
TITL siham1c in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  12.241027   5.938575  25.211191  90.0000  90.3169  90.0000
ZERR    4.00   0.000422   0.000179   0.000886   0.0000   0.0033   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 80.00 84.00 20.00 4.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              67241
_shelx_res_file
;
    shelx.res created by SHELXL-2014/7
TITL siham1c in P 2/n
CELL  1.54184  12.2410   5.9386  25.2112   90.000   90.317   90.000
ZERR     4.00   0.0004   0.0002   0.0009    0.000    0.003    0.000
LATT   1
SYMM  1/2 - X,   Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  80   84   20   4
MERG   2
OMIT    -7   6   6
OMIT   -13   0  11
OMIT    -3   0   7
OMIT   -14   0   6
OMIT     0   1   2
OMIT    12   0  16
OMIT    11   4   6
OMIT     1   0   1
OMIT     7   2  21
OMIT     5   1   6
FMAP   2
PLAN   20
ACTA
BOND   $H
L.S.  10
WGHT    0.117600    1.909700
EXTI    0.001243
FVAR       5.00852
C13   1    0.807932    0.490429    0.156634    11.00000    0.11597    0.08051 =
         0.07396   -0.01491   -0.04176    0.00712
AFIX  33
H13A  2    0.742588    0.575337    0.149872    11.00000   -1.50000
H13B  2    0.842529    0.454656    0.123610    11.00000   -1.50000
H13C  2    0.789678    0.353731    0.174877    11.00000   -1.50000
AFIX   0
C14   1    1.487605    1.026693    0.409667    11.00000    0.03551    0.03975 =
         0.06829   -0.00496    0.01023    0.00056
AFIX  43
H14   2    1.505861    0.885354    0.396534    11.00000   -1.20000
AFIX   0
C15   1    1.651245    1.008209    0.459620    11.00000    0.03529    0.04402 =
         0.07977    0.00637    0.00427    0.00536
AFIX  23
H15A  2    1.676765    0.910143    0.431525    11.00000   -1.20000
H15B  2    1.635685    0.916021    0.490427    11.00000   -1.20000
AFIX   0
C16   1    1.738372    1.176602    0.473221    11.00000    0.04203    0.04103 =
         0.05566   -0.00553   -0.00843    0.00948
AFIX  23
H16A  2    1.708616    1.286630    0.497633    11.00000   -1.20000
H16B  2    1.759545    1.255593    0.441208    11.00000   -1.20000
AFIX   0
C17   1    1.839214    1.070097    0.498140    11.00000    0.04673    0.04487 =
         0.05680   -0.00754   -0.00924    0.00989
AFIX  23
H17A  2    1.891505    1.187050    0.507044    11.00000   -1.20000
H17B  2    1.818859    0.994310    0.530703    11.00000   -1.20000
AFIX   0
C18   1    1.897909    0.683831    0.469770    11.00000    0.04067    0.03961 =
         0.04110    0.00908    0.00251    0.00241
AFIX  43
H18   2    1.873833    0.611165    0.500219    11.00000   -1.20000
AFIX   0
C19   1    1.933536    0.950178    0.413192    11.00000    0.04256    0.05003 =
         0.05029    0.02062    0.00226    0.00069
AFIX  43
H19   2    1.940004    1.089189    0.396516    11.00000   -1.20000
AFIX   0
C20   1    1.964961    0.747175    0.394140    11.00000    0.04617    0.06288 =
         0.04118    0.01004    0.00650    0.00482
AFIX  43
H20   2    1.997240    0.725181    0.361238    11.00000   -1.20000
AFIX   0
N3    3    1.551554    1.123813    0.442353    11.00000    0.03094    0.04137 =
         0.07284   -0.00246    0.00243    0.00342
N4    3    1.890232    0.907852    0.462167    11.00000    0.03205    0.03715 =
         0.04470    0.00644   -0.00302    0.00303
N6    3    1.943137    0.578783    0.429483    11.00000    0.04831    0.04350 =
         0.04860    0.00320    0.00299    0.00366
O1    4    1.420880    1.466273    0.443933    11.00000    0.04249    0.04062 =
         0.07723   -0.00942   -0.00488    0.00459
AFIX  83
H1    2    1.476084    1.392875    0.450452    11.00000   -1.50000
AFIX   0
C1    1    0.984354    0.544367    0.205739    11.00000    0.09073    0.06712 =
         0.03942    0.00124   -0.00741   -0.01145
AFIX  43
H2    2    1.007082    0.402603    0.194671    11.00000   -1.20000
AFIX   0
C2    1    0.884541    0.627333    0.190319    11.00000    0.08879    0.06472 =
         0.03945   -0.00082   -0.01122   -0.00214
C3    1    0.853311    0.842508    0.206647    11.00000    0.10886    0.06821 =
         0.05173   -0.00525    0.00413   -0.00475
AFIX  43
H3    2    0.785826    0.896967    0.195394    11.00000   -1.20000
AFIX   0
C4    1    0.914893    0.974141    0.237471    11.00000    0.09461    0.07396 =
         0.06041   -0.00176    0.00500   -0.00428
AFIX  43
H4    2    0.891317    1.116804    0.247429    11.00000   -1.20000
AFIX   0
C5    1    1.011402    0.894606    0.253563    11.00000    0.11762    0.05826 =
         0.03528   -0.00832    0.01924   -0.03310
C6    1    1.052770    0.678849    0.239014    11.00000    0.07357    0.12058 =
         0.04123    0.03180   -0.00106   -0.01945
AFIX  43
H6    2    1.120763    0.628501    0.250609    11.00000   -1.20000
AFIX   0
C7    1    1.317135    1.019960    0.357807    11.00000    0.04187    0.05428 =
         0.05067   -0.00456    0.01135   -0.00489
AFIX  43
H7    2    1.337000    0.877932    0.345675    11.00000   -1.20000
AFIX   0
C8    1    1.219587    1.112805    0.340866    11.00000    0.04315    0.06926 =
         0.04360    0.00393    0.00828   -0.00893
C9    1    1.189556    1.325626    0.359552    11.00000    0.03931    0.07691 =
         0.05056    0.01808    0.00141    0.00528
AFIX  43
H9    2    1.123713    1.389034    0.348621    11.00000   -1.20000
AFIX   0
C10   1    1.256885    1.442849    0.394165    11.00000    0.04490    0.05199 =
         0.05662    0.00984    0.00755    0.01024
AFIX  43
H10   2    1.235762    1.583856    0.406451    11.00000   -1.20000
AFIX   0
C11   1    1.386186    1.133224    0.392450    11.00000    0.03267    0.04403 =
         0.05325   -0.00059    0.00750   -0.00103
C12   1    1.356609    1.350353    0.410786    11.00000    0.03701    0.04499 =
         0.05311    0.00439    0.00549    0.00128
N1    3    1.079495    1.049635    0.289690    11.00000    0.10639    0.05988 =
         0.07646    0.02061    0.04437    0.02422
N2    3    1.157627    0.950276    0.303355    11.00000    0.03880    0.09898 =
         0.06657    0.04106    0.00888    0.00649
HKLF 4
REM  siham1c in P 2/n
REM R1 =  0.0842 for    3037 Fo > 4sig(Fo)  and  0.0931 for all    3487 data
REM    236 parameters refined using      0 restraints
END
WGHT      0.1180      1.9036
REM Highest difference peak  1.018,  deepest hole -0.675,  1-sigma level  0.060
Q1    1   1.1416  1.1143  0.3111  11.00000  0.05    1.02
Q2    1   1.0783  0.7979  0.2583  11.00000  0.05    0.99
Q3    1   1.1010  0.5728  0.2361  11.00000  0.05    0.75
Q4    1   1.1332  0.8794  0.2798  11.00000  0.05    0.57
Q5    1   1.1853  0.9449  0.3089  11.00000  0.05    0.36
Q6    1   0.9844  0.8693  0.2403  11.00000  0.05    0.32
Q7    1   1.2195  1.2248  0.3424  11.00000  0.05    0.25
Q8    1   0.9158  0.8003  0.2136  11.00000  0.05    0.24
Q9    1   1.5573  1.2470  0.4525  11.00000  0.05    0.23
Q10   1   1.2831  1.1088  0.3441  11.00000  0.05    0.20
Q11   1   0.8284  0.3099  0.1479  11.00000  0.05    0.20
Q12   1   1.3839  1.2137  0.3981  11.00000  0.05    0.20
Q13   1   0.7207  0.4406  0.1910  11.00000  0.05    0.19
Q14   1   0.9819  1.1092  0.2634  11.00000  0.05    0.19
Q15   1   1.2343  1.4194  0.3664  11.00000  0.05    0.16
Q16   1   1.9362  1.1091  0.4115  11.00000  0.05    0.16
Q17   1   1.0595  1.2226  0.3004  11.00000  0.05    0.15
Q18   1   1.1402  0.7657  0.3159  11.00000  0.05    0.14
Q19   1   1.7822  1.1034  0.4870  11.00000  0.05    0.14
Q20   1   0.7680  0.5906  0.1206  11.00000  0.05    0.14
;
_shelx_res_checksum              62599
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
C C13 0.8079(4) 0.4904(8) 0.15663(17) 0.0903(14) Uani d 1
H H13A 0.7426 0.5753 0.1499 0.135 Uiso calc 1
H H13B 0.8425 0.4547 0.1236 0.135 Uiso calc 1
H H13C 0.7897 0.3537 0.1749 0.135 Uiso calc 1
C C14 1.4876(2) 1.0267(5) 0.40967(12) 0.0478(7) Uani d 1
H H14 1.5059 0.8854 0.3965 0.057 Uiso calc 1
C C15 1.6512(2) 1.0082(5) 0.45962(14) 0.0530(8) Uani d 1
H H15A 1.6768 0.9101 0.4315 0.064 Uiso calc 1
H H15B 1.6357 0.9160 0.4904 0.064 Uiso calc 1
C C16 1.7384(2) 1.1766(5) 0.47322(12) 0.0463(7) Uani d 1
H H16A 1.7086 1.2866 0.4976 0.056 Uiso calc 1
H H16B 1.7595 1.2556 0.4412 0.056 Uiso calc 1
C C17 1.8392(2) 1.0701(5) 0.49814(12) 0.0495(7) Uani d 1
H H17A 1.8915 1.1870 0.5070 0.059 Uiso calc 1
H H17B 1.8189 0.9943 0.5307 0.059 Uiso calc 1
C C18 1.8979(2) 0.6838(4) 0.46977(10) 0.0405(6) Uani d 1
H H18 1.8738 0.6112 0.5002 0.049 Uiso calc 1
C C19 1.9335(2) 0.9502(5) 0.41319(11) 0.0476(7) Uani d 1
H H19 1.9400 1.0892 0.3965 0.057 Uiso calc 1
C C20 1.9650(2) 0.7472(5) 0.39414(11) 0.0501(7) Uani d 1
H H20 1.9972 0.7252 0.3612 0.060 Uiso calc 1
N N3 1.55155(17) 1.1238(4) 0.44235(11) 0.0484(6) Uani d 1
N N4 1.89023(16) 0.9079(4) 0.46217(8) 0.0380(5) Uani d 1
N N6 1.9431(2) 0.5788(4) 0.42948(9) 0.0468(6) Uani d 1
O O1 1.42088(16) 1.4663(3) 0.44393(9) 0.0535(6) Uani d 1
H H1 1.4761 1.3929 0.4505 0.080 Uiso calc 1
C C1 0.9844(3) 0.5444(6) 0.20574(12) 0.0658(9) Uani d 1
H H2 1.0071 0.4026 0.1947 0.079 Uiso calc 1
C C2 0.8845(3) 0.6273(6) 0.19032(12) 0.0644(9) Uani d 1
C C3 0.8533(4) 0.8425(7) 0.20665(14) 0.0763(11) Uani d 1
H H3 0.7858 0.8970 0.1954 0.092 Uiso calc 1
C C4 0.9149(4) 0.9741(8) 0.23747(15) 0.0763(11) Uani d 1
H H4 0.8913 1.1168 0.2474 0.092 Uiso calc 1
C C5 1.0114(4) 0.8946(6) 0.25356(12) 0.0703(11) Uani d 1
C C6 1.0528(3) 0.6788(8) 0.23901(13) 0.0785(12) Uani d 1
H H6 1.1208 0.6285 0.2506 0.094 Uiso calc 1
C C7 1.3171(2) 1.0200(5) 0.35781(11) 0.0489(7) Uani d 1
H H7 1.3370 0.8779 0.3457 0.059 Uiso calc 1
C C8 1.2196(2) 1.1128(6) 0.34087(11) 0.0520(7) Uani d 1
C C9 1.1896(2) 1.3256(6) 0.35955(12) 0.0556(8) Uani d 1
H H9 1.1237 1.3890 0.3486 0.067 Uiso calc 1
C C10 1.2569(2) 1.4428(5) 0.39417(12) 0.0511(7) Uani d 1
H H10 1.2358 1.5839 0.4065 0.061 Uiso calc 1
C C11 1.3862(2) 1.1332(5) 0.39245(11) 0.0433(6) Uani d 1
C C12 1.3566(2) 1.3504(5) 0.41079(11) 0.0450(6) Uani d 1
N N1 1.0795(3) 1.0496(5) 0.28969(13) 0.0807(11) Uani d 1
N N2 1.1576(2) 0.9503(6) 0.30336(11) 0.0681(9) Uani 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
C13 0.116(4) 0.081(3) 0.074(2) 0.007(3) -0.042(2) -0.015(2)
C14 0.0355(13) 0.0398(14) 0.0683(18) 0.0006(11) 0.0102(12) -0.0050(13)
C15 0.0353(14) 0.0440(15) 0.080(2) 0.0054(12) 0.0043(13) 0.0064(14)
C16 0.0420(14) 0.0410(14) 0.0557(16) 0.0095(11) -0.0084(12) -0.0055(12)
C17 0.0467(15) 0.0449(15) 0.0568(16) 0.0099(12) -0.0092(12) -0.0075(13)
C18 0.0407(13) 0.0396(13) 0.0411(13) 0.0024(10) 0.0025(10) 0.0091(10)
C19 0.0426(14) 0.0500(16) 0.0503(15) 0.0007(12) 0.0023(11) 0.0206(13)
C20 0.0462(15) 0.0629(18) 0.0412(14) 0.0048(13) 0.0065(11) 0.0100(13)
N3 0.0309(11) 0.0414(12) 0.0728(15) 0.0034(9) 0.0024(10) -0.0025(11)
N4 0.0321(10) 0.0372(11) 0.0447(11) 0.0030(8) -0.0030(8) 0.0064(9)
N6 0.0483(13) 0.0435(13) 0.0486(13) 0.0037(10) 0.0030(10) 0.0032(10)
O1 0.0425(10) 0.0406(11) 0.0772(14) 0.0046(8) -0.0049(9) -0.0094(10)
C1 0.091(3) 0.067(2) 0.0394(15) -0.0114(19) -0.0074(15) 0.0012(14)
C2 0.089(2) 0.065(2) 0.0395(15) -0.0021(18) -0.0112(15) -0.0008(14)
C3 0.109(3) 0.068(2) 0.0517(19) -0.005(2) 0.0041(19) -0.0053(17)
C4 0.095(3) 0.074(2) 0.060(2) -0.004(2) 0.005(2) -0.0018(19)
C5 0.118(3) 0.058(2) 0.0353(15) -0.033(2) 0.0192(17) -0.0083(14)
C6 0.074(2) 0.121(3) 0.0412(16) -0.019(2) -0.0011(15) 0.032(2)
C7 0.0419(14) 0.0543(16) 0.0507(15) -0.0049(12) 0.0113(12) -0.0046(13)
C8 0.0432(15) 0.0693(19) 0.0436(14) -0.0089(14) 0.0083(11) 0.0039(14)
C9 0.0393(14) 0.077(2) 0.0506(16) 0.0053(14) 0.0014(12) 0.0181(15)
C10 0.0449(15) 0.0520(16) 0.0566(17) 0.0102(13) 0.0075(12) 0.0098(13)
C11 0.0327(12) 0.0440(14) 0.0532(15) -0.0010(10) 0.0075(11) -0.0006(12)
C12 0.0370(13) 0.0450(15) 0.0531(15) 0.0013(11) 0.0055(11) 0.0044(12)
N1 0.106(3) 0.0599(18) 0.076(2) 0.0242(18) 0.0444(19) 0.0206(16)
N2 0.0388(13) 0.099(2) 0.0666(17) 0.0065(14) 0.0089(12) 0.0411(16)
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
C2 C13 H13A 109.5
C2 C13 H13B 109.5
H13A C13 H13B 109.5
C2 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
N3 C14 C11 121.1(3)
N3 C14 H14 119.5
C11 C14 H14 119.5
N3 C15 C16 110.2(2)
N3 C15 H15A 109.6
C16 C15 H15A 109.6
N3 C15 H15B 109.6
C16 C15 H15B 109.6
H15A C15 H15B 108.1
C15 C16 C17 113.1(2)
C15 C16 H16A 109.0
C17 C16 H16A 109.0
C15 C16 H16B 109.0
C17 C16 H16B 109.0
H16A C16 H16B 107.8
N4 C17 C16 111.5(2)
N4 C17 H17A 109.3
C16 C17 H17A 109.3
N4 C17 H17B 109.3
C16 C17 H17B 109.3
H17A C17 H17B 108.0
N6 C18 N4 112.8(2)
N6 C18 H18 123.6
N4 C18 H18 123.6
C20 C19 N4 105.6(2)
C20 C19 H19 127.2
N4 C19 H19 127.2
C19 C20 N6 111.3(2)
C19 C20 H20 124.4
N6 C20 H20 124.4
C14 N3 C15 119.3(3)
C18 N4 C19 106.4(2)
C18 N4 C17 126.2(2)
C19 N4 C17 127.3(2)
C18 N6 C20 103.9(2)
C12 O1 H1 109.5
C2 C1 C6 119.0(4)
C2 C1 H2 120.5
C6 C1 H2 120.5
C1 C2 C3 119.3(4)
C1 C2 C13 121.2(4)
C3 C2 C13 119.4(4)
C4 C3 C2 123.6(4)
C4 C3 H3 118.2
C2 C3 H3 118.2
C3 C4 C5 117.8(4)
C3 C4 H4 121.1
C5 C4 H4 121.1
C4 C5 C6 123.7(4)
C4 C5 N1 116.4(4)
C6 C5 N1 119.9(4)
C5 C6 C1 116.5(4)
C5 C6 H6 121.8
C1 C6 H6 121.8
C8 C7 C11 121.6(3)
C8 C7 H7 119.2
C11 C7 H7 119.2
C7 C8 C9 119.0(3)
C7 C8 N2 111.1(3)
C9 C8 N2 129.8(3)
C10 C9 C8 120.7(3)
C10 C9 H9 119.7
C8 C9 H9 119.7
C9 C10 C12 120.4(3)
C9 C10 H10 119.8
C12 C10 H10 119.8
C7 C11 C12 119.4(3)
C7 C11 C14 119.5(3)
C12 C11 C14 121.1(3)
O1 C12 C10 119.6(3)
O1 C12 C11 121.5(2)
C10 C12 C11 118.9(3)
N2 N1 C5 108.1(3)
N1 N2 C8 105.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C13 C2 1.501(5)
C13 H13A 0.9600
C13 H13B 0.9600
C13 H13C 0.9600
C14 N3 1.272(4)
C14 C11 1.457(4)
C14 H14 0.9300
C15 N3 1.464(3)
C15 C16 1.500(4)
C15 H15A 0.9700
C15 H15B 0.9700
C16 C17 1.520(4)
C16 H16A 0.9700
C16 H16B 0.9700
C17 N4 1.465(3)
C17 H17A 0.9700
C17 H17B 0.9700
C18 N6 1.317(3)
C18 N4 1.347(3)
C18 H18 0.9300
C19 C20 1.354(4)
C19 N4 1.370(3)
C19 H19 0.9300
C20 N6 1.367(4)
C20 H20 0.9300
O1 C12 1.336(3)
O1 H1 0.8200
C1 C2 1.372(5)
C1 C6 1.427(5)
C1 H2 0.9300
C2 C3 1.397(5)
C3 C4 1.333(6)
C3 H3 0.9300
C4 C5 1.333(6)
C4 H4 0.9300
C5 C6 1.426(6)
C5 N1 1.537(5)
C6 H6 0.9300
C7 C8 1.381(4)
C7 C11 1.386(4)
C7 H7 0.9300
C8 C9 1.399(5)
C8 N2 1.547(5)
C9 C10 1.385(5)
C9 H9 0.9300
C10 C12 1.401(4)
C10 H10 0.9300
C11 C12 1.417(4)
N1 N2 1.174(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 N3 0.82 1.86 2.588(3) 148

_cod_database_fobs_code 1550460