#------------------------------------------------------------------------------
#$Date: 2021-06-06 18:45:49 +0300 (Sun, 06 Jun 2021) $
#$Revision: 266199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243848.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_2243848
loop_
_publ_author_name
'Harish Chinthal, Chayanna'
'Yathirajan, Hemmige S.'
'Manju, Nagaraja'
'Kalluraya, Balakrishna'
'Foro, Sabine'
'Glidewell, Christopher'
_publ_section_title
;
 The crystal structures of three disordered 2-substituted benzimidazole
 esters
;
_journal_coeditor_code           WM5604
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              473
_journal_page_last               479
_journal_paper_doi               10.1107/S2056989021003364
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C21 H19 Cl N4 O2'
_chemical_formula_moiety         'C21 H19 Cl N4 O2'
_chemical_formula_sum            'C21 H19 Cl N4 O2'
_chemical_formula_weight         394.85
_chemical_name_systematic
'Ethyl 1-methyl-2-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1<i>H</i>-benzimidazole-5-carboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.079(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1095(4)
_cell_length_b                   9.5126(4)
_cell_length_c                   18.6747(8)
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.779
_cell_measurement_theta_min      2.824
_cell_volume                     1965.80(14)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur with Sapphire CCD
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8067
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.780
_diffrn_reflns_theta_min         2.824
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0547P)^2^+0.5825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                3323
_reflns_number_total             4250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5604sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243848
_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   0.902
_shelx_estimated_absorpt_t_max   0.918
_shelx_hkl_file
;
   0   0   3 64.8234 9.54539   1
   0   0   4 59711.7 135.695   1
   0   0   5 34.7848 17.5534   1
   0   0   5 9.63121 10.8814   2
   0   0   6 26563.1 112.192   1
   0   0   7 48.8415 21.5502   1
   0   0   8 12848.8 93.8569   1
   0   0   9 11.4286 28.7985   1
   0   0  10 4312.67 66.3602   1
   0   0  11 10.4140 32.9620   1
   0   0  12 32.5427 39.2734   1
   0   0  13-20.2915 45.0527   1
   0   0  14 534.007 54.9457   1
   0   0  15 1.31098 51.8884   1
   0   0  16 16619.3 162.336   1
   0   0  17 451.543 62.3288   1
   0   0  18 645.964 68.3329   1
   0   0  19 25.5282 61.8677   1
   0   0  20 2366.65 86.8182   1
   0   0  21 56.1177 55.6493   1
   0   0  22 963.079 82.8992   1
   0   0  23 75.5501 80.1842   1
   0  -1  -2 40796.3 97.9547   2
   0   1   3 138530. 779.853   1
   0   1   4 7367.12 53.6707   1
   0  -1   4 7575.63 46.6490   1
   0  -1   5 1469.05 27.9147   1
   0  -1   5 1481.20 21.5984   2
   0   1   5 1646.84 31.9322   1
   0  -1   6 64.5328 12.2074   2
   0   1   6 87.7406 20.0931   1
   0  -1   6 51.8673 16.5875   1
   0  -1   7 6820.71 62.9485   1
   0  -1   7 6796.77 48.2654   2
   0   1   7 6714.31 66.3421   1
   0  -1   8 5681.76 48.3174   2
   0  -1   8 5784.25 63.1013   1
   0   1   8 5618.68 67.7247   1
   0  -1   9 32371.5 116.552   2
   0   1   9 32431.5 159.893   1
   0  -1   9 32363.7 150.068   1
   0   1  10 18343.2 129.814   1
   0  -1  10 18535.3 122.045   1
   0  -1  10 18413.8 93.4796   2
   0   1  11 15460.0 127.566   1
   0  -1  11 15622.9 119.425   1
   0  -1  11 15492.5 89.6638   2
   0   1  12 1330.88 59.3529   1
   0  -1  12 1554.01 53.1570   1
   0  -1  13 5.00897 38.3300   1
   0   1  13-24.0000 43.4869   1
   0  -1  14 2612.62 68.9337   1
   0   1  14 2593.78 74.6414   1
   0  -1  15 13282.6 137.199   1
   0   1  15 14004.0 148.982   1
   0  -1  16 1951.85 69.8748   1
   0   1  16 1708.82 83.0638   1
   0   1  17 756.632 69.5808   1
   0  -1  17 865.204 62.0417   1
   0  -1  18 142.155 58.6562   1
   0   1  18 93.9388 59.5420   1
   0   1  19-57.1117 66.7860   1
   0  -1  19-0.84172 60.2529   1
   0   1  20 373.772 74.6576   1
   0  -1  20 251.829 64.9776   1
   0   1  21 1292.44 81.7504   1
   0  -1  21 1427.02 80.5740   1
   0   1  22 540.958 71.2037   1
   0  -1  22 540.764 61.5001   1
   0  -1  23 1034.29 80.2360   1
   0   1  23 1052.46 92.8255   1
   0  -2   0 111248. 785.929   2
   0   2  -1 38276.7 94.9066   0
   0  -2  -1 38316.7 120.244   2
   0  -2   1 38516.8 114.103   2
   0  -2  -2 107684. 207.364   2
   0   2   2 107581. 640.828   1
   0  -2   2 110759. 758.352   2
   0  -2   3 220222. 1069.18   2
   0  -2  -3 216386. 1209.93   2
   0   2   3 214957. 1053.79   1
   0  -2   4 77204.1 160.451   2
   0  -2   4 77331.7 526.874   1
   0   2   4 76214.7 175.882   1
   0  -2  -4 76452.4 191.022   2
   0  -2   5 52607.2 127.840   1
   0  -2  -5 51732.1 164.227   2
   0  -2   5 51874.6 135.519   2
   0   2   5 52046.9 159.003   1
   0  -2   6 5618.75 50.6286   1
   0  -2   6 5404.63 47.5213   2
   0  -2  -6 5587.94 60.5270   2
   0   2   6 5521.02 60.2753   1
   0  -2   7 855.285 29.1314   1
   0   2   7 874.372 33.8088   1
   0  -2   7 804.597 23.6097   2
   0  -2   8 62904.7 188.000   1
   0   2   8 62786.5 215.512   1
   0  -2   8 63667.2 164.151   2
   0  -2   9 5965.53 66.6682   1
   0   2   9 5426.24 72.5652   1
   0  -2   9 5661.67 53.2851   2
   0   2  10 11389.8 107.431   1
   0  -2  10 11818.5 78.0704   2
   0  -2  10 12051.5 97.0363   1
   0   2  11 4225.71 77.5242   1
   0  -2  11 4528.78 68.1647   1
   0   2  12-19.4302 44.4302   1
   0  -2  12 18.9020 35.6872   1
   0  -2  13-10.2759 36.4723   1
   0   2  13-5.08325 46.4152   1
   0  -2  14 1280.12 53.6999   1
   0  -2 -14 1318.14 47.6469   2
   0   2  14 1203.98 66.9260   1
   0   2  15 116.361 63.6491   1
   0  -2  15 285.010 44.8279   1
   0   2  16 4977.07 106.475   1
   0  -2  16 5172.05 92.4273   1
   0   2  17 857.921 68.7940   1
   0  -2  17 962.257 61.6406   1
   0   2  18 110.881 69.0914   1
   0  -2  18 232.747 51.7571   1
   0  -2  19 42.4804 51.4284   1
   0  -2  20 326.689 57.0948   1
   0   2  20 311.674 68.8656   1
   0   2  21 778.013 75.3319   1
   0  -2  21 743.703 65.2015   1
   0  -2  22 159.844 64.3055   1
   0   2  22 107.878 79.4492   1
   0  -2  23 329.927 74.3330   1
   0  -3   0 23.7945 27.5673   2
   0  -3   1 471033. 1960.83   2
   0   3  -1 469796. 1605.34   0
   0  -3  -1 467212. 2009.19   2
   0   3   2 93329.1 164.296   1
   0  -3   2 93428.6 218.146   2
   0  -3  -2 93616.4 232.742   2
   0   3  -2 93574.7 187.117   0
   0  -3   3 172309. 1163.29   2
   0   3   3 170113. 1000.30   1
   0  -3  -3 171983. 321.227   2
   0  -3  -4 41592.9 164.356   2
   0   3   4 41961.4 138.622   1
   0  -3   4 41477.9 144.703   2
   0  -3   5 2147.15 26.9417   1
   0   3   5 2139.68 40.0325   1
   0  -3  -5 2005.65 45.3834   2
   0  -3   5 2078.09 38.1908   2
   0  -3  -6 3550.72 57.0006   2
   0  -3   6 3696.88 38.8712   1
   0   3   6 3656.58 51.9913   1
   0  -3   6 3605.65 45.9626   2
   0   3   7 1463.26 42.1854   1
   0  -3   7 1516.45 31.0974   1
   0  -3  -7 1468.39 42.0196   2
   0  -3   7 1455.35 32.5490   2
   0  -3   8 11624.3 81.0316   2
   0   3   8 11814.5 100.196   1
   0  -3  -8 11923.2 101.961   2
   0  -3   8 11964.5 79.7199   1
   0   3   9 13311.3 111.890   1
   0  -3  -9 13664.1 112.728   2
   0  -3   9 13861.4 92.2857   1
   0  -3   9 13835.9 89.2326   2
   0   3  10 5210.46 78.7981   1
   0  -3 -10 5407.84 76.7824   2
   0  -3  10 5336.99 64.4000   1
   0  -3  10 5250.53 58.9403   2
   0   3  11 174.881 45.1970   1
   0  -3 -11 223.435 36.7715   2
   0  -3  11 257.954 30.7899   1
   0  -3  12 35.2931 31.0889   1
   0  -3 -12 13.2602 33.9751   2
   0   3  12-74.8727 48.8555   1
   0  -3 -13 1456.55 52.1620   2
   0  -3  13 1456.48 50.6910   1
   0   3  13 1309.59 63.0760   1
   0   3  14 1392.92 67.7691   1
   0  -3 -14 1607.00 57.7381   2
   0  -3  14 1481.72 54.0391   1
   0  -3  15 7596.99 101.758   1
   0   3  15 7139.17 119.359   1
   0   3  16 1012.46 76.1357   1
   0  -3  16 1169.32 59.1040   1
   0  -3  17 553.065 54.3955   1
   0   3  17 441.711 64.8545   1
   0   3  18 700.531 68.8623   1
   0  -3  18 843.660 57.4475   1
   0   3  19 1543.79 88.3510   1
   0   3  20 987.153 86.6730   1
   0   3  21 855.524 79.1582   1
   0   3  22 71.4495 67.4658   1
   0  -4   0 10863.4 92.4810   2
   0   4   1 599.152 16.3205   1
   0  -4  -1 535.820 36.3055   2
   0  -4   1 621.908 31.9789   2
   0  -4   2 30689.0 146.671   2
   0   4   2 30579.3 100.558   1
   0  -4  -2 30442.8 152.923   2
   0   4  -2 30110.8 121.444   0
   0  -4   3 3620.41 55.4934   2
   0  -4  -3 3639.15 60.8368   2
   0   4   3 3733.43 42.7119   1
   0   4  -3 3603.88 47.9585   0
   0   4  -4 1842.08 38.6086   0
   0   4   4 1950.02 35.8790   1
   0  -4  -4 1889.40 49.8669   2
   0  -4   4 1949.05 42.7049   2
   0  -4   5 2157.59 22.4491   1
   0  -4   5 2095.47 44.5837   2
   0  -4  -5 2055.13 50.2728   2
   0   4   5 2385.58 43.3343   1
   0   4   6 248.372 29.7359   1
   0  -4  -6 252.812 37.7787   2
   0  -4   6 251.260 17.0747   1
   0  -4   6 281.674 27.8120   2
   0   4   7 15842.5 112.661   1
   0  -4  -7 15664.5 125.544   2
   0  -4   7 15703.0 104.962   2
   0  -4   7 15959.3 78.3406   1
   0  -4   8 5030.19 62.9209   2
   0   4   8 5008.53 72.1229   1
   0  -4   8 5100.86 52.9000   1
   0  -4  -8 5063.02 78.2539   2
   0  -4   9 2577.45 48.1050   2
   0   4   9 2490.25 58.3266   1
   0  -4   9 2626.82 44.4070   1
   0  -4  -9 2433.22 60.8102   2
   0  -4  10 7178.23 71.2660   1
   0  -4 -10 7097.35 95.0670   2
   0   4  10 7257.88 93.6602   1
   0   4  11 6520.49 95.6329   1
   0  -4 -11 6682.11 94.9476   2
   0   4  12 3487.97 81.5774   1
   0  -4 -12 3622.27 76.7090   2
   0   4  13 1682.06 73.1815   1
   0  -4 -13 1868.97 62.2919   2
   0  -4 -14 4393.27 86.1158   2
   0   4  14 4148.11 97.4838   1
   0   4  15 1608.01 76.5610   1
   0  -4 -15 1756.64 65.4622   2
   0   4  16 230.221 56.7697   1
   0   4  17 912.479 69.1884   1
   0   4  18 6527.17 132.175   1
   0   4  19 364.983 76.9822   1
   0   4  20 612.876 79.5425   1
   0   4  21 123.281 62.5789   1
   0  -5   0 62.6213 34.0275   2
   0  -5   1 6293.25 83.0103   2
   0  -5  -1 6855.61 88.6170   2
   0   5   1 6309.23 44.0588   1
   0   5   2 47387.8 131.459   1
   0  -5  -2 47261.7 215.878   2
   0  -5   2 47162.9 206.360   2
   0   5  -2 47391.6 170.639   0
   0   5   3 20018.9 96.9781   1
   0  -5  -3 19715.7 143.844   2
   0  -5   3 20082.7 137.019   2
   0   5  -3 20086.4 114.787   0
   0   5   4 5475.94 59.3886   1
   0   5  -4 5597.68 67.5197   0
   0  -5   4 5514.96 74.7495   2
   0  -5  -4 5559.93 85.1175   2
   0  -5   5 43966.6 196.069   2
   0  -5  -5 44232.7 219.433   2
   0   5  -5 44182.1 177.093   0
   0   5   5 44156.9 166.984   1
   0  -5  -6 7865.04 100.976   2
   0  -5   6 8233.37 89.2209   2
   0   5   6 8383.83 81.6706   1
   0  -5   7 13762.4 112.366   2
   0   5   7 13668.2 108.042   1
   0  -5  -7 13520.3 129.976   2
   0  -5  -8 874.830 51.2247   2
   0   5   8 776.209 42.7211   1
   0  -5   8 794.502 38.0705   2
   0   5   9 6156.72 86.5839   1
   0  -5   9 6156.26 77.3553   2
   0  -5  -9 6150.22 95.5234   2
   0  -5 -10 4832.06 88.7499   2
   0   5  10 5030.71 83.6463   1
   0  -5 -11 3781.79 83.1902   2
   0   5  11 3811.78 81.9540   1
   0  -5 -12-48.7920 49.6209   2
   0   5  12-13.9825 52.0046   1
   0  -5 -13 1730.25 71.7300   2
   0   5  13 1596.48 72.4067   1
   0  -5 -14-63.0265 48.8017   2
   0   5  14-104.365 56.4403   1
   0   5  15 46.4259 61.8587   1
   0  -5 -15 110.241 45.5046   2
   0   5  16-70.0571 63.5427   1
   0  -5 -16 46.3734 52.3430   2
   0   5  17 386.450 64.9966   1
   0   5  18 172.867 59.1405   1
   0   5  19 349.577 67.7091   1
   0   5  20-69.5181 75.3323   1
   0   5  21 53.4332 84.0068   1
   0  -6   0 9484.43 109.709   2
   0  -6  -1 419.742 49.4970   2
   0  -6   1 391.670 44.2360   2
   0  -6  -2 30857.3 193.597   2
   0  -6   2 30761.0 186.992   2
   0   6  -3 23103.2 133.771   0
   0  -6  -3 23037.1 172.212   2
   0  -6   3 23103.0 162.957   2
   0   6  -4 10308.8 94.3840   0
   0  -6   4 10439.7 111.780   2
   0  -6  -4 10666.0 123.843   2
   0   6  -5 2917.77 57.9318   0
   0  -6  -5 2935.01 76.3412   2
   0   6   5 2762.89 52.1085   1
   0  -6   5 3090.79 66.8296   2
   0  -6  -6 56.1263 44.2286   2
   0   6   6 58.0558 30.5240   1
   0  -6   6 79.1988 36.4971   2
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;
TITL b1cg
CELL  0.71073 11.1095  9.5126 18.6747 90.00000 95.079 90.00000
ZERR  4        0.0004  0.0004  0.0008  0.00000  0.004  0.00000
LATT 1
SYMM -X+ 0.50000, Y+ 0.50000, -Z+ 0.50000
SFAC C H N O CL
UNIT 84 76 16 8 4
PLAN 30
FMAP 2
OMIT -2 180.0
SIZE 0.48 0.40 0.40
TEMP 23.0
L.S. 20
ACTA
BOND $H
CONF
HTAB
SIMU 0.01 O51 O61
SIMU 0.01 O52 O62
SIMU 0.01 C52 C62
SIMU 0.01 C53 C63
WGHT    0.054700    0.582500
FVAR       3.83231   0.64539
N1    3    0.682490    0.221007    0.528392    11.00000    0.02954    0.04751 =
         0.03535   -0.00192    0.00571    0.00040
C2    1    0.677043    0.256519    0.599664    11.00000    0.03491    0.04122 =
         0.03472    0.00126    0.00400    0.00085
N3    3    0.566736    0.256552    0.619809    11.00000    0.03507    0.05748 =
         0.03477   -0.00277    0.00542   -0.00038
C3A   1    0.493921    0.220475    0.557988    11.00000    0.03426    0.04281 =
         0.03357   -0.00011    0.00581    0.00166
C4    1    0.369510    0.205806    0.546601    11.00000    0.03371    0.05051 =
         0.03836    0.00062    0.00928    0.00304
AFIX  43
H4    2    0.320524    0.220429    0.583795    11.00000   -1.20000
AFIX   0
C5    1    0.319689    0.168716    0.478257    11.00000    0.03130    0.04504 =
         0.04093    0.00423    0.00326    0.00200
C6    1    0.392837    0.146501    0.421807    11.00000    0.03878    0.05428 =
         0.03528   -0.00238    0.00159   -0.00154
AFIX  43
H6    2    0.357242    0.121441    0.376663    11.00000   -1.20000
AFIX   0
C7    1    0.516697    0.161212    0.432150    11.00000    0.03769    0.05893 =
         0.03351   -0.00401    0.00799   -0.00068
AFIX  43
H7    2    0.565591    0.146694    0.394901    11.00000   -1.20000
AFIX   0
C7A   1    0.565196    0.198621    0.500559    11.00000    0.03045    0.04115 =
         0.03610    0.00134    0.00542    0.00106
C11   1    0.787832    0.193914    0.489582    11.00000    0.03463    0.05775 =
         0.04662   -0.00471    0.01230    0.00067
AFIX 137
H11A  2    0.802130    0.273145    0.459643    11.00000   -1.50000
H11B  2    0.773898    0.111700    0.460201    11.00000   -1.50000
H11C  2    0.857061    0.178997    0.523262    11.00000   -1.50000
AFIX   0
N21   3    0.959086    0.390526    0.687562    11.00000    0.03561    0.04125 =
         0.03300    0.00282    0.00048   -0.00284
N22   3    0.929902    0.300477    0.740361    11.00000    0.04242    0.04638 =
         0.03235    0.00512    0.00223   -0.00236
C23   1    0.825426    0.242339    0.715547    11.00000    0.03763    0.04436 =
         0.03489    0.00149    0.00608    0.00021
C24   1    0.786297    0.293050    0.646000    11.00000    0.03291    0.04125 =
         0.03446   -0.00010    0.00336    0.00105
C25   1    0.873707    0.387556    0.631295    11.00000    0.03726    0.03875 =
         0.03315    0.00278    0.00092    0.00123
CL25  5    0.877318    0.501475    0.561053    11.00000    0.05936    0.05536 =
         0.04726    0.01950   -0.00652   -0.00943
C211  1    1.071142    0.465645    0.694084    11.00000    0.03635    0.03976 =
         0.03722    0.00102   -0.00011   -0.00219
C212  1    1.151602    0.445543    0.642747    11.00000    0.04330    0.04582 =
         0.04426   -0.00411    0.00480   -0.00097
AFIX  43
H212  2    1.133603    0.383105    0.604992    11.00000   -1.20000
AFIX   0
C213  1    1.259496    0.519503    0.648144    11.00000    0.04444    0.06553 =
         0.05817    0.00544    0.01036   -0.00566
AFIX  43
H213  2    1.314411    0.506688    0.613907    11.00000   -1.20000
AFIX   0
C214  1    1.285378    0.611461    0.703834    11.00000    0.05241    0.07739 =
         0.06646    0.00333   -0.00417   -0.02641
AFIX  43
H214  2    1.357538    0.661571    0.707237    11.00000   -1.20000
AFIX   0
C215  1    1.204574    0.629521    0.754633    11.00000    0.07477    0.08725 =
         0.05892   -0.02474   -0.00061   -0.03265
AFIX  43
H215  2    1.222846    0.691767    0.792439    11.00000   -1.20000
AFIX   0
C216  1    1.096609    0.556725    0.750478    11.00000    0.05621    0.07091 =
         0.04475   -0.01504    0.00641   -0.01071
AFIX  43
H216  2    1.042326    0.569105    0.785111    11.00000   -1.20000
AFIX   0
C231  1    0.766118    0.135415    0.758869    11.00000    0.05742    0.06647 =
         0.04606    0.01217    0.00599   -0.01408
AFIX 137
H31A  2    0.739655    0.057750    0.728638    11.00000   -1.50000
H31C  2    0.697768    0.176918    0.778835    11.00000   -1.50000
H31B  2    0.822696    0.102648    0.797063    11.00000   -1.50000
AFIX   0
C51   1    0.186190    0.156127    0.467108    11.00000    0.03488    0.05567 =
         0.04888    0.00534    0.00144    0.00064
PART 1
O51   4    0.116572    0.180608    0.515709    21.00000    0.03518    0.07694 =
         0.04896    0.00073    0.01276   -0.00549
O52   4    0.148369    0.128323    0.401330    21.00000    0.03043    0.07305 =
         0.05546   -0.01585   -0.00272   -0.00312
C52   1    0.017006    0.121596    0.386330    21.00000    0.02805    0.08068 =
         0.07428   -0.02176   -0.01037    0.00516
AFIX  23
H52A  2   -0.017282    0.061669    0.421312    21.00000   -1.20000
H52B  2   -0.017512    0.214807    0.389535    21.00000   -1.20000
AFIX   0
C53   1   -0.010839    0.065168    0.314347    21.00000    0.05649    0.12587 =
         0.11271   -0.06174   -0.02868    0.01442
AFIX 137
H53A  2    0.029389    0.120132    0.280542    21.00000   -1.50000
H53B  2   -0.096539    0.068683    0.302052    21.00000   -1.50000
H53C  2    0.016262   -0.030540    0.312955    21.00000   -1.50000
AFIX   0
PART 2
SAME 0.01 0.02 O51 > C53
O61   4    0.118862    0.188381    0.502091   -21.00000    0.03778    0.07056 =
         0.05665    0.00363    0.01856    0.01133
O62   4    0.153098    0.071092    0.401433   -21.00000    0.03638    0.07566 =
         0.04879   -0.00678   -0.00150   -0.01053
C62   1    0.024776    0.036017    0.382398   -21.00000    0.06250    0.06489 =
         0.05957   -0.00955    0.01435    0.01159
AFIX  23
H62A  2    0.017732   -0.052618    0.356688   -21.00000   -1.20000
H62B  2   -0.017834    0.028282    0.425375   -21.00000   -1.20000
AFIX   0
C63   1   -0.025144    0.149934    0.337044   -21.00000    0.07189    0.07972 =
         0.09623   -0.00273    0.00019    0.00481
AFIX 137
H63A  2   -0.107107    0.128160    0.320048   -21.00000   -1.50000
H63B  2    0.022061    0.161307    0.296791   -21.00000   -1.50000
H63C  2   -0.023331    0.235515    0.364362   -21.00000   -1.50000
PART 0
AFIX   0
HKLF 4
REM  b1cg
REM R1 =  0.0395 for    3323 Fo > 4sig(Fo)  and  0.0548 for all    4250 data
REM    294 parameters refined using     28 restraints
END
WGHT      0.0547      0.5825
REM Instructions for potential hydrogen bonds
EQIV $1 x+1, y, z
HTAB C212 O51_$1
REM Highest difference peak  0.318,  deepest hole -0.287,  1-sigma level  0.037
Q1    1  -0.0476  0.0058  0.3694  11.00000  0.05    0.32
Q2    1   0.6749  0.1254  0.7458  11.00000  0.05    0.20
Q3    1   0.7358  0.2685  0.6247  11.00000  0.05    0.18
Q4    1   0.3459  0.1602  0.5106  11.00000  0.05    0.18
Q5    1   0.8169  0.0171  0.7487  11.00000  0.05    0.18
Q6    1   0.2615  0.1401  0.4764  11.00000  0.05    0.17
Q7    1   0.8018  0.2550  0.6765  11.00000  0.05    0.16
Q8    1   0.7751  0.1717  0.8128  11.00000  0.05    0.16
Q9    1   0.8598  0.2419  0.4996  11.00000  0.05    0.16
Q10   1   0.9096  0.4205  0.5355  11.00000  0.05    0.16
Q11   1   0.8210  0.3323  0.6305  11.00000  0.05    0.15
Q12   1   1.0152  0.4255  0.6903  11.00000  0.05    0.15
Q13   1   0.7800  0.2959  0.6950  11.00000  0.05    0.15
Q14   1   0.4372  0.1841  0.5529  11.00000  0.05    0.15
Q15   1   0.8826  0.2587  0.7246  11.00000  0.05    0.15
Q16   1   1.1969  0.5058  0.6385  11.00000  0.05    0.14
Q17   1   0.9066  0.4171  0.6653  11.00000  0.05    0.14
Q18   1   0.5489  0.1493  0.4722  11.00000  0.05    0.14
Q19   1   0.5218  0.2318  0.5260  11.00000  0.05    0.13
Q20   1   0.9686  0.2873  0.7800  11.00000  0.05    0.13
Q21   1   0.8656  0.2971  0.7366  11.00000  0.05    0.13
Q22   1   0.6240  0.1816  0.5142  11.00000  0.05    0.13
Q23   1   0.7829  0.5030  0.5587  11.00000  0.05    0.13
Q24   1   0.4534  0.2171  0.4259  11.00000  0.05    0.13
Q25   1   0.4601  0.1152  0.4361  11.00000  0.05    0.13
Q26   1   1.0962  0.4860  0.6604  11.00000  0.05    0.13
Q27   1   0.0502  0.1191  0.5124  11.00000  0.05    0.13
Q28   1   0.7747  0.2250  0.4351  11.00000  0.05    0.12
Q29   1   0.6220  0.2540  0.5058  11.00000  0.05    0.12
Q30   1   0.3588  0.1165  0.4613  11.00000  0.05    0.12
;
_shelx_res_checksum              92622
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.68249(11) 0.22101(15) 0.52839(7) 0.0373(3) Uani d 1 . .
C C2 0.67704(14) 0.25652(17) 0.59966(8) 0.0369(3) Uani d 1 . .
N N3 0.56674(12) 0.25655(16) 0.61981(7) 0.0423(3) Uani d 1 . .
C C3A 0.49392(14) 0.22047(17) 0.55799(8) 0.0367(3) Uani d 1 . .
C C4 0.36951(14) 0.20581(18) 0.54660(9) 0.0405(4) Uani d 1 . .
H H4 0.3205 0.2204 0.5838 0.049 Uiso calc 1 . .
C C5 0.31969(14) 0.16872(18) 0.47826(9) 0.0391(4) Uani d 1 . .
C C6 0.39284(15) 0.14650(19) 0.42181(9) 0.0429(4) Uani d 1 . .
H H6 0.3572 0.1214 0.3767 0.051 Uiso calc 1 . .
C C7 0.51670(15) 0.1612(2) 0.43215(8) 0.0431(4) Uani d 1 . .
H H7 0.5656 0.1467 0.3949 0.052 Uiso calc 1 . .
C C7A 0.56520(13) 0.19862(17) 0.50056(8) 0.0358(3) Uani d 1 . .
C C11 0.78783(15) 0.1939(2) 0.48958(9) 0.0458(4) Uani d 1 . .
H H11A 0.8021 0.2731 0.4596 0.069 Uiso calc 1 . .
H H11B 0.7739 0.1117 0.4602 0.069 Uiso calc 1 . .
H H11C 0.8571 0.1790 0.5233 0.069 Uiso calc 1 . .
N N21 0.95909(11) 0.39053(14) 0.68756(7) 0.0368(3) Uani d 1 . .
N N22 0.92990(12) 0.30048(15) 0.74036(7) 0.0404(3) Uani d 1 . .
C C23 0.82543(14) 0.24234(18) 0.71555(8) 0.0388(4) Uani d 1 . .
C C24 0.78630(14) 0.29305(17) 0.64600(8) 0.0362(3) Uani d 1 . .
C C25 0.87371(14) 0.38756(17) 0.63130(8) 0.0365(3) Uani d 1 . .
Cl Cl25 0.87732(4) 0.50148(5) 0.56105(2) 0.05466(15) Uani d 1 . .
C C211 1.07114(14) 0.46565(17) 0.69408(8) 0.0380(4) Uani d 1 . .
C C212 1.15160(15) 0.44554(19) 0.64275(9) 0.0444(4) Uani d 1 . .
H H212 1.1336 0.3831 0.6050 0.053 Uiso calc 1 . .
C C213 1.25950(17) 0.5195(2) 0.64814(11) 0.0557(5) Uani d 1 . .
H H213 1.3144 0.5067 0.6139 0.067 Uiso calc 1 . .
C C214 1.28538(19) 0.6115(3) 0.70383(12) 0.0660(6) Uani d 1 . .
H H214 1.3575 0.6616 0.7072 0.079 Uiso calc 1 . .
C C215 1.2046(2) 0.6295(3) 0.75463(12) 0.0740(7) Uani d 1 . .
H H215 1.2228 0.6918 0.7924 0.089 Uiso calc 1 . .
C C216 1.09661(18) 0.5567(2) 0.75048(10) 0.0572(5) Uani d 1 . .
H H216 1.0423 0.5691 0.7851 0.069 Uiso calc 1 . .
C C231 0.76612(18) 0.1354(2) 0.75887(10) 0.0566(5) Uani d 1 . .
H H31A 0.7397 0.0577 0.7286 0.085 Uiso calc 1 . .
H H31C 0.6978 0.1769 0.7788 0.085 Uiso calc 1 . .
H H31B 0.8227 0.1026 0.7971 0.085 Uiso calc 1 . .
C C51 0.18619(16) 0.1561(2) 0.46711(10) 0.0466(4) Uani d 1 . .
O O51 0.1166(12) 0.1806(17) 0.5157(6) 0.0532(18) Uani d 0.645(7) A 1
O O52 0.1484(4) 0.1283(5) 0.4013(3) 0.0534(11) Uani d 0.645(7) A 1
C C52 0.0170(3) 0.1216(6) 0.3863(2) 0.0619(12) Uani d 0.645(7) A 1
H H52A -0.0173 0.0617 0.4213 0.074 Uiso calc 0.645(7) A 1
H H52B -0.0175 0.2148 0.3895 0.074 Uiso calc 0.645(7) A 1
C C53 -0.0108(4) 0.0652(7) 0.3143(3) 0.101(2) Uani d 0.645(7) A 1
H H53A 0.0294 0.1201 0.2805 0.151 Uiso calc 0.645(7) A 1
H H53B -0.0965 0.0687 0.3021 0.151 Uiso calc 0.645(7) A 1
H H53C 0.0163 -0.0305 0.3130 0.151 Uiso calc 0.645(7) A 1
O O61 0.119(2) 0.188(3) 0.5021(11) 0.054(3) Uani d 0.355(7) A 2
O O62 0.1531(6) 0.0711(9) 0.4014(6) 0.0539(19) Uani d 0.355(7) A 2
C C62 0.0248(6) 0.0360(9) 0.3824(4) 0.0618(19) Uani d 0.355(7) A 2
H H62A 0.0177 -0.0526 0.3567 0.074 Uiso calc 0.355(7) A 2
H H62B -0.0178 0.0283 0.4254 0.074 Uiso calc 0.355(7) A 2
C C63 -0.0251(7) 0.1499(9) 0.3370(6) 0.083(3) Uani d 0.355(7) A 2
H H63A -0.1071 0.1282 0.3200 0.125 Uiso calc 0.355(7) A 2
H H63B 0.0221 0.1613 0.2968 0.125 Uiso calc 0.355(7) A 2
H H63C -0.0233 0.2355 0.3644 0.125 Uiso calc 0.355(7) A 2
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
N1 0.0295(6) 0.0475(8) 0.0354(7) 0.0004(6) 0.0057(5) -0.0019(6)
C2 0.0349(8) 0.0412(9) 0.0347(8) 0.0008(7) 0.0040(6) 0.0013(6)
N3 0.0351(7) 0.0575(9) 0.0348(7) -0.0004(6) 0.0054(5) -0.0028(6)
C3A 0.0343(8) 0.0428(9) 0.0336(8) 0.0017(7) 0.0058(6) -0.0001(6)
C4 0.0337(8) 0.0505(10) 0.0384(8) 0.0030(7) 0.0093(6) 0.0006(7)
C5 0.0313(8) 0.0450(9) 0.0409(8) 0.0020(7) 0.0033(6) 0.0042(7)
C6 0.0388(8) 0.0543(10) 0.0353(8) -0.0015(8) 0.0016(7) -0.0024(7)
C7 0.0377(8) 0.0589(11) 0.0335(8) -0.0007(8) 0.0080(6) -0.0040(7)
C7A 0.0305(8) 0.0412(9) 0.0361(8) 0.0011(6) 0.0054(6) 0.0013(6)
C11 0.0346(8) 0.0577(11) 0.0466(9) 0.0007(8) 0.0123(7) -0.0047(8)
N21 0.0356(7) 0.0413(7) 0.0330(6) -0.0028(6) 0.0005(5) 0.0028(5)
N22 0.0424(7) 0.0464(8) 0.0324(7) -0.0024(6) 0.0022(5) 0.0051(6)
C23 0.0376(8) 0.0444(9) 0.0349(8) 0.0002(7) 0.0061(6) 0.0015(7)
C24 0.0329(8) 0.0412(9) 0.0345(8) 0.0010(6) 0.0034(6) -0.0001(6)
C25 0.0373(8) 0.0388(8) 0.0331(8) 0.0012(7) 0.0009(6) 0.0028(6)
Cl25 0.0594(3) 0.0554(3) 0.0473(3) -0.0094(2) -0.0065(2) 0.0195(2)
C211 0.0363(8) 0.0398(9) 0.0372(8) -0.0022(7) -0.0001(6) 0.0010(6)
C212 0.0433(9) 0.0458(9) 0.0443(9) -0.0010(8) 0.0048(7) -0.0041(7)
C213 0.0444(10) 0.0655(13) 0.0582(11) -0.0057(9) 0.0104(8) 0.0054(10)
C214 0.0524(12) 0.0774(15) 0.0665(13) -0.0264(11) -0.0042(10) 0.0033(11)
C215 0.0748(15) 0.0873(17) 0.0589(12) -0.0327(13) -0.0006(11) -0.0247(12)
C216 0.0562(11) 0.0709(13) 0.0447(10) -0.0107(10) 0.0064(8) -0.0150(9)
C231 0.0574(11) 0.0665(13) 0.0461(10) -0.0141(10) 0.0060(8) 0.0122(9)
C51 0.0349(9) 0.0557(11) 0.0489(10) 0.0006(8) 0.0014(8) 0.0053(8)
O51 0.035(2) 0.077(3) 0.049(3) -0.0055(19) 0.013(2) 0.001(3)
O52 0.0304(12) 0.073(3) 0.0555(15) -0.0031(15) -0.0027(10) -0.016(2)
C52 0.0280(14) 0.081(3) 0.074(2) 0.0052(18) -0.0104(14) -0.022(2)
C53 0.056(2) 0.126(5) 0.113(4) 0.014(3) -0.029(2) -0.062(3)
O61 0.038(4) 0.071(5) 0.057(7) 0.011(4) 0.019(4) 0.004(5)
O62 0.036(2) 0.076(5) 0.049(3) -0.011(3) -0.0015(19) -0.007(4)
C62 0.063(4) 0.065(4) 0.060(4) 0.012(3) 0.014(3) -0.010(3)
C63 0.072(5) 0.080(6) 0.096(7) 0.005(4) 0.000(5) -0.003(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7A N1 C2 . . 106.34(12) ?
C7A N1 C11 . . 124.17(13) ?
C2 N1 C11 . . 129.10(13) ?
N3 C2 N1 . . 113.46(14) ?
N3 C2 C24 . . 125.07(14) ?
N1 C2 C24 . . 121.45(14) ?
C2 N3 C3A . . 104.52(13) ?
C4 C3A N3 . . 130.53(14) ?
C4 C3A C7A . . 119.33(14) ?
N3 C3A C7A . . 110.14(13) ?
C3A C4 C5 . . 118.46(14) ?
C3A C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
C4 C5 C6 . . 121.19(14) ?
C4 C5 C51 . . 117.43(15) ?
C6 C5 C51 . . 121.37(15) ?
C7 C6 C5 . . 121.10(15) ?
C7 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C6 C7 C7A . . 117.12(14) ?
C6 C7 H7 . . 121.4 ?
C7A C7 H7 . . 121.4 ?
N1 C7A C7 . . 131.66(14) ?
N1 C7A C3A . . 105.54(13) ?
C7 C7A C3A . . 122.80(14) ?
N1 C11 H11A . . 109.5 ?
N1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
N1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C25 N21 N22 . . 110.65(12) ?
C25 N21 C211 . . 128.44(13) ?
N22 N21 C211 . . 120.77(12) ?
C23 N22 N21 . . 105.33(12) ?
N22 C23 C24 . . 111.40(14) ?
N22 C23 C231 . . 120.57(14) ?
C24 C23 C231 . . 128.01(15) ?
C25 C24 C23 . . 104.00(13) ?
C25 C24 C2 . . 126.95(14) ?
C23 C24 C2 . . 129.04(15) ?
N21 C25 C24 . . 108.61(13) ?
N21 C25 Cl25 . . 121.47(12) ?
C24 C25 Cl25 . . 129.59(12) ?
C216 C211 C212 . . 121.17(16) ?
C216 C211 N21 . . 119.91(15) ?
C212 C211 N21 . . 118.91(14) ?
C211 C212 C213 . . 119.22(17) ?
C211 C212 H212 . . 120.4 ?
C213 C212 H212 . . 120.4 ?
C214 C213 C212 . . 120.10(18) ?
C214 C213 H213 . . 120.0 ?
C212 C213 H213 . . 120.0 ?
C213 C214 C215 . . 119.88(19) ?
C213 C214 H214 . . 120.1 ?
C215 C214 H214 . . 120.1 ?
C214 C215 C216 . . 121.06(19) ?
C214 C215 H215 . . 119.5 ?
C216 C215 H215 . . 119.5 ?
C211 C216 C215 . . 118.57(18) ?
C211 C216 H216 . . 120.7 ?
C215 C216 H216 . . 120.7 ?
C23 C231 H31A . . 109.5 ?
C23 C231 H31C . . 109.5 ?
H31A C231 H31C . . 109.5 ?
C23 C231 H31B . . 109.5 ?
H31A C231 H31B . . 109.5 ?
H31C C231 H31B . . 109.5 ?
O51 C51 O52 . . 123.5(6) ?
O61 C51 C5 . . 129.0(13) ?
O51 C51 C5 . . 123.5(6) ?
O52 C51 C5 . . 112.8(3) ?
O61 C51 O62 . . 121.3(13) ?
C5 C51 O62 . . 109.3(3) ?
C51 O52 C52 . . 115.3(4) ?
C53 C52 O52 . . 108.7(4) ?
C53 C52 H52A . . 110.0 ?
O52 C52 H52A . . 110.0 ?
C53 C52 H52B . . 110.0 ?
O52 C52 H52B . . 110.0 ?
H52A C52 H52B . . 108.3 ?
C52 C53 H53A . . 109.5 ?
C52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C52 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C62 O62 C51 . . 119.0(7) ?
C63 C62 O62 . . 106.4(6) ?
C63 C62 H62A . . 110.5 ?
O62 C62 H62A . . 110.5 ?
C63 C62 H62B . . 110.5 ?
O62 C62 H62B . . 110.5 ?
H62A C62 H62B . . 108.6 ?
C62 C63 H63A . . 109.5 ?
C62 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C62 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 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
N1 C7A . 1.3761(19) ?
N1 C2 . 1.380(2) ?
N1 C11 . 1.453(2) ?
C2 N3 . 1.313(2) ?
C2 C24 . 1.469(2) ?
N3 C3A . 1.393(2) ?
C3A C4 . 1.387(2) ?
C3A C7A . 1.404(2) ?
C4 C5 . 1.391(2) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.403(2) ?
C5 C51 . 1.484(2) ?
C6 C7 . 1.380(2) ?
C6 H6 . 0.9300 ?
C7 C7A . 1.388(2) ?
C7 H7 . 0.9300 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
N21 C25 . 1.3521(19) ?
N21 N22 . 1.3666(18) ?
N21 C211 . 1.431(2) ?
N22 C23 . 1.331(2) ?
C23 C24 . 1.417(2) ?
C23 C231 . 1.489(2) ?
C24 C25 . 1.369(2) ?
C25 Cl25 . 1.7047(15) ?
C211 C216 . 1.374(2) ?
C211 C212 . 1.381(2) ?
C212 C213 . 1.386(3) ?
C212 H212 . 0.9300 ?
C213 C214 . 1.370(3) ?
C213 H213 . 0.9300 ?
C214 C215 . 1.373(3) ?
C214 H214 . 0.9300 ?
C215 C216 . 1.381(3) ?
C215 H215 . 0.9300 ?
C216 H216 . 0.9300 ?
C231 H31A . 0.9600 ?
C231 H31C . 0.9600 ?
C231 H31B . 0.9600 ?
C51 O61 . 1.080(19) ?
C51 O51 . 1.265(10) ?
C51 O52 . 1.290(6) ?
C51 O62 . 1.488(10) ?
O52 C52 . 1.463(4) ?
C52 C53 . 1.455(5) ?
C52 H52A . 0.9700 ?
C52 H52B . 0.9700 ?
C53 H53A . 0.9600 ?
C53 H53B . 0.9600 ?
C53 H53C . 0.9600 ?
O62 C62 . 1.477(7) ?
C62 C63 . 1.455(7) ?
C62 H62A . 0.9700 ?
C62 H62B . 0.9700 ?
C63 H63A . 0.9600 ?
C63 H63B . 0.9600 ?
C63 H63C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C212 H212 O51 1_655 0.93 2.54 3.460(14) 168 no
C212 H212 O61 1_655 0.93 2.67 3.59(2) 170 no
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
C7A N1 C2 N3 . . . . 0.98(19) ?
C11 N1 C2 N3 . . . . -171.98(16) ?
C7A N1 C2 C24 . . . . -177.73(15) ?
C11 N1 C2 C24 . . . . 9.3(3) ?
N1 C2 N3 C3A . . . . -0.72(19) ?
C24 C2 N3 C3A . . . . 177.93(16) ?
C2 N3 C3A C4 . . . . -179.16(18) ?
C2 N3 C3A C7A . . . . 0.20(18) ?
N3 C3A C4 C5 . . . . 179.75(17) ?
C7A C3A C4 C5 . . . . 0.4(2) ?
C3A C4 C5 C6 . . . . 0.0(3) ?
C3A C4 C5 C51 . . . . -178.95(16) ?
C4 C5 C6 C7 . . . . -0.2(3) ?
C51 C5 C6 C7 . . . . 178.64(17) ?
C5 C6 C7 C7A . . . . 0.1(3) ?
C2 N1 C7A C7 . . . . 179.74(18) ?
C11 N1 C7A C7 . . . . -6.9(3) ?
C2 N1 C7A C3A . . . . -0.77(17) ?
C11 N1 C7A C3A . . . . 172.62(15) ?
C6 C7 C7A N1 . . . . 179.79(17) ?
C6 C7 C7A C3A . . . . 0.4(3) ?
C4 C3A C7A N1 . . . . 179.81(15) ?
N3 C3A C7A N1 . . . . 0.38(18) ?
C4 C3A C7A C7 . . . . -0.6(3) ?
N3 C3A C7A C7 . . . . 179.92(16) ?
C25 N21 N22 C23 . . . . 0.02(18) ?
C211 N21 N22 C23 . . . . -176.07(14) ?
N21 N22 C23 C24 . . . . 0.60(18) ?
N21 N22 C23 C231 . . . . 179.07(16) ?
N22 C23 C24 C25 . . . . -0.97(19) ?
C231 C23 C24 C25 . . . . -179.30(18) ?
N22 C23 C24 C2 . . . . 179.91(16) ?
C231 C23 C24 C2 . . . . 1.6(3) ?
N3 C2 C24 C25 . . . . -128.63(19) ?
N1 C2 C24 C25 . . . . 49.9(2) ?
N3 C2 C24 C23 . . . . 50.3(3) ?
N1 C2 C24 C23 . . . . -131.15(18) ?
N22 N21 C25 C24 . . . . -0.65(18) ?
C211 N21 C25 C24 . . . . 175.07(15) ?
N22 N21 C25 Cl25 . . . . 173.36(11) ?
C211 N21 C25 Cl25 . . . . -10.9(2) ?
C23 C24 C25 N21 . . . . 0.95(18) ?
C2 C24 C25 N21 . . . . -179.91(15) ?
C23 C24 C25 Cl25 . . . . -172.42(13) ?
C2 C24 C25 Cl25 . . . . 6.7(3) ?
C25 N21 C211 C216 . . . . 124.20(19) ?
N22 N21 C211 C216 . . . . -60.5(2) ?
C25 N21 C211 C212 . . . . -55.3(2) ?
N22 N21 C211 C212 . . . . 120.02(17) ?
C216 C211 C212 C213 . . . . -0.4(3) ?
N21 C211 C212 C213 . . . . 179.05(16) ?
C211 C212 C213 C214 . . . . -0.1(3) ?
C212 C213 C214 C215 . . . . 0.5(3) ?
C213 C214 C215 C216 . . . . -0.3(4) ?
C212 C211 C216 C215 . . . . 0.6(3) ?
N21 C211 C216 C215 . . . . -178.90(19) ?
C214 C215 C216 C211 . . . . -0.2(4) ?
C4 C5 C51 O61 . . . . 11(2) ?
C6 C5 C51 O61 . . . . -167(2) ?
C4 C5 C51 O51 . . . . 1.8(10) ?
C6 C5 C51 O51 . . . . -177.1(9) ?
C4 C5 C51 O52 . . . . 176.7(3) ?
C6 C5 C51 O52 . . . . -2.2(3) ?
C4 C5 C51 O62 . . . . -160.8(4) ?
C6 C5 C51 O62 . . . . 20.3(5) ?
O61 C51 O52 C52 . . . . -9.8(19) ?
O51 C51 O52 C52 . . . . -2.1(11) ?
C5 C51 O52 C52 . . . . -177.1(3) ?
O62 C51 O52 C52 . . . . 98.2(16) ?
C51 O52 C52 C53 . . . . -169.9(6) ?
O61 C51 O62 C62 . . . . 3(2) ?
O51 C51 O62 C62 . . . . 13.4(13) ?
O52 C51 O62 C62 . . . . -80.8(13) ?
C5 C51 O62 C62 . . . . 175.7(5) ?
C51 O62 C62 C63 . . . . 89.5(11) ?

_cod_database_fobs_code 2243848