#------------------------------------------------------------------------------
#$Date: 2022-05-17 04:43:58 +0300 (Tue, 17 May 2022) $
#$Revision: 275475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022608.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_2022608
loop_
_publ_author_name
'Kaspiaruk, Hanna'
'Checi\'nska, Lilianna'
_publ_section_title
;
 A comparison of three crystalline forms of miconazole: solvent-free,
 ethanol monosolvate and hemihydrate
;
_journal_coeditor_code           VP3025
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622004909
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C18 H14 Cl4 N2 O, C2 H6 O'
_chemical_formula_moiety         'C18 H14 Cl4 N2 O, C2 H6 O'
_chemical_formula_sum            'C20 H20 Cl4 N2 O2'
_chemical_formula_weight         462.18
_chemical_name_systematic
'(<i>RS</i>)-1-[2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1<i>H</i>-imidazole ethanol monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                115.423(3)
_cell_angle_beta                 99.068(2)
_cell_angle_gamma                94.776(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0766(2)
_cell_length_b                   11.5926(3)
_cell_length_c                   13.0383(4)
_cell_measurement_reflns_used    11675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6350
_cell_measurement_theta_min      2.6190
_cell_volume                     1073.06(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015<i>b</i>) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy Dualflex HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24180
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.591
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0433P)^2^+0.1988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                3866
_reflns_number_total             5130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3025sup1.cif
_cod_data_source_block           MIC_EtOH
_cod_database_code               2022608
_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   0.919
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_file
;
   0   0  -2 10.3508 0.82829  11
   0   0  -2 11.3306 0.73189   7
   0   0  -3 491.954 14.5767   6
   0   0  -3 511.062 15.1303   7
   0   0   3 484.942 14.8306   1
   0   0  -4 785.664 22.6995   6
   0   0   4 777.989 23.5901  11
   0   0  -4 723.910 23.3732   7
   0   0   4 780.264 23.0908   1
   0   0   5 37.1041 2.27183  11
   0   0  -5 32.6576 1.44796   6
   0   0   5 30.0824 1.73688   1
   0   0   6 820.953 25.5944  11
   0   0  -6 827.682 24.2289   6
   0   0  -6 802.956 24.8688   1
   0   0  -7 58.5370 2.26387   6
   0   0   7 54.0986 3.31800  11
   0   0   7 52.7766 3.07971   7
   0   0  -7 52.3612 2.77883   1
   0   0  -8 16.5166 2.06268  11
   0   0   8 19.0292 2.05203  11
   0   0   8 16.0429 1.80385   7
   0   0  -8 16.4990 1.03749   6
   0   0  -8 13.8328 1.46381   1
   0   0   9 5.99655 1.46526   7
   0   0  -9 3.66125 1.01990   1
   0   0  -9 3.14550 0.80061   8
   0   0  -9 4.40511 1.49430  11
   0   0   9 2.16076 1.32266  11
   0   0  10 109.743 5.19844   4
   0   0 -10 108.406 4.34014   8
   0   0 -10 117.887 5.15606   1
   0   0  10 109.797 5.77856  11
   0   0  10 118.524 5.66499   7
   0   0  11 80.5944 4.90407  11
   0   0 -11 74.2427 3.13953   8
   0   0  11 81.5800 4.56316   7
   0   0  11 75.8150 4.16021   4
   0   0  11 79.7684 5.66427   9
   0   0 -11 85.4119 4.22112   1
   0   0  11 67.8933 2.34329   2
   0   0  11 69.9602 2.37800   2
   0   0 -12 39.2378 3.45860   7
   0   0  12 38.8082 2.96340   4
   0   0  12 31.2857 2.72997   5
   0   0  12 34.0749 4.07781   9
   0   0 -12 34.8952 1.96062   8
   0   0  12 32.7730 3.40710  11
   0   0 -12 35.5968 2.82383   1
   0   0  13 0.64004 1.30344   4
   0   0 -13-0.43032 1.56766   7
   0   0  13 0.86282 1.28324   5
   0   0  13-0.64838 2.15624   9
   0   0 -13 0.27409 0.64459   8
   0   0  14 10.9448 1.98995   4
   0   0 -14 8.34568 2.27820   7
   0   0  14 8.36318 2.65742   9
   0   0  14 10.3382 1.85821   5
   0   0  15 9.45905 2.11313   4
   0  -1  16 0.73028 1.65176   4
   0  -1  15 12.1127 2.25574   4
   0  -1  14 0.93182 1.12266   3
   0  -1  14 0.32425 1.32064   4
   0   1 -14-0.07939 0.68336   8
   0  -1  14-2.68470 2.73366   9
   0  -1  14-0.56838 1.26796   5
   0  -1  13-0.90740 1.25234   4
   0  -1  13 1.06703 1.13958   5
   0  -1  13 1.86134 2.21270   9
   0   1 -13 0.55406 0.71370   8
   0  -1  12 29.1641 2.95919   7
   0  -1  12 34.1820 2.72450   4
   0  -1  12 32.0359 2.57339   5
   0  -1  12 27.9155 3.63433   9
   0   1 -12 32.3821 1.91988   8
   0  -1  12 30.1380 3.27660  11
   0   1 -11 6.78842 1.02454   8
   0  -1  11 9.23254 1.75420   7
   0  -1  11 7.77261 1.46981   5
   0  -1  11 6.48350 1.92602  11
   0  -1  11 11.4492 2.54766   9
   0   1 -11 8.74854 1.48528   1
   0   1 -10 64.9935 3.00652   8
   0  -1  10 70.7103 4.06108   7
   0   1 -10 70.5836 3.68955   1
   0  -1  10 69.7108 3.58841   5
   0  -1  10 58.8388 4.09036  11
   0  -1  10 84.1643 5.40865   9
   0   1  -9 122.555 4.58192   8
   0  -1   9 115.659 5.45461   7
   0   1  -9 112.897 3.79859   6
   0   1  -9 131.741 5.27972   1
   0  -1   9 128.764 5.27241   1
   0  -1   9 121.086 5.03027   5
   0  -1   9 133.558 5.99616  11
   0  -1   9 131.003 6.67536   9
   0  -1   8 134.188 6.55290   9
   0   1  -8 123.387 4.68001   8
   0  -1   8 130.776 5.57618   7
   0   1  -8 127.317 4.10901   6
   0   1  -8 130.793 5.20337   1
   0  -1   8 127.701 5.17533   1
   0  -1   8 131.895 5.11806   5
   0  -1   8 134.496 5.86760  11
   0  -1   8 122.377 3.91683   2
   0  -1   7 86.7445 2.84911   2
   0   1  -7 93.2335 3.05811   6
   0   1  -7 87.7296 3.49142   8
   0  -1   7 84.0436 3.79091   1
   0  -1   7 92.8868 4.44134  11
   0  -1   7 91.4348 4.93688   9
   0  -1   6 271.099 10.0477   9
   0   1  -6 238.206 9.13111   7
   0   1  -6 270.683 8.09379   6
   0   1  -6 265.934 8.52738   8
   0  -1   6 248.875 9.30183  11
   0  -1   6 263.943 7.88234   2
   0  -1   6 274.707 8.92775   1
   0  -1   5 329.112 10.9355   9
   0   1  -5 300.619 10.1335   7
   0  -1   5 306.001 9.84058   1
   0   1  -5 307.172 9.59844   8
   0  -1   5 301.391 10.2815  11
   0  -1   5 303.347 9.02132   2
   0   1  -4 4.44308 0.60204   8
   0   1  -4 4.97664 0.83507   7
   0  -1   4 4.25653 0.63774   5
   0  -1   4 3.63493 1.04536   9
   0  -1   3 453.585 14.1247   9
   0   1  -3 466.499 13.5974   1
   0  -1   3 439.755 13.4407   5
   0   1  -3 437.566 13.7043   7
   0  -1   2 135.329 4.69898   9
   0  -1   2 137.802 4.37227   8
   0  -1   2 135.871 4.28021   5
   0   1   1 553.854 16.1368   6
   0  -1  -1 524.157 16.2649  11
   0  -1  -1 547.599 16.1256   4
   0  -1  -2 280.107 8.75862  11
   0  -1  -2 267.556 8.58457   7
   0   1   2 267.606 8.39821   6
   0   1   3 157.194 5.39440   4
   0   1   3 158.585 5.18818   6
   0  -1  -3 150.192 5.10922   6
   0  -1  -4 195.250 6.58083   1
   0   1   4 209.564 7.26062  11
   0  -1  -4 196.594 6.48802   6
   0   1   4 200.164 6.56595   6
   0  -1  -5 213.074 7.35535   1
   0   1   5 220.696 8.04434  11
   0  -1  -5 214.069 7.12754   6
   0   1   5 227.521 7.29875   6
   0  -1  -6 254.490 8.38609   6
   0   1   6 269.043 9.55719  11
   0  -1  -6 251.356 8.68387   1
   0   1   6 249.375 8.96841   4
   0   1   6 275.663 9.31946   7
   0  -1  -7 106.785 3.95396   6
   0   1   7 105.542 5.06378  11
   0  -1  -7 101.310 4.35121   1
   0   1   7 100.397 4.59250   4
   0   1   7 108.823 4.86380   7
   0  -1  -8 2.93482 0.92825   1
   0   1   8 1.98363 1.01320   4
   0   1   8 2.34819 1.31184  11
   0  -1  -8 3.92267 1.44011  11
   0   1   8 2.56489 1.01213   7
   0   1   9 64.2013 3.59859   4
   0   1   9 53.4983 3.88543  11
   0  -1  -9 64.4227 4.25107  11
   0  -1  -9 69.5657 3.47144   1
   0   1  10 3.21683 1.18769   4
   0  -1 -10 5.51918 1.36460   1
   0  -1 -10 6.86146 1.90343  11
   0   1  10 6.09676 1.92824  11
   0   1  11 0.87674 1.17031   4
   0  -1 -11-0.76359 1.50231   7
   0  -1 -11-0.13154 0.75769   8
   0   1  11-0.24046 0.53975   2
   0  -1 -11-0.25418 1.10214   1
   0   1  11-1.17139 1.53642  11
   0  -1 -11 1.32634 1.61061  11
   0  -1 -12 0.83132 1.41650   7
   0  -1 -12 0.67804 0.69309   8
   0   1  12-0.31574 1.12608   4
   0  -1 -12 0.55591 1.22288   1
   0   1  12 0.45356 0.46776   2
   0  -1 -13 13.4998 2.51404   7
   0   1  13 5.42770 2.86271   9
   0  -1 -13 6.99470 0.85420   8
   0   1  13 9.84497 2.00028   4
   0  -1 -14 0.96290 1.67940   7
   0   1  14 0.72433 1.42526   4
   0  -2  17 1.82446 1.69532   4
   0  -2  16 1.74487 1.51339   4
   0  -2  16-0.51556 2.02883  10
   0  -2  15 1.97838 1.47261   4
   0  -2  15 3.47462 2.92395   9
   0  -2  14 85.5384 4.09105   3
   0  -2  14 96.5831 4.90789   4
   0  -2  14 81.9905 4.50852   5
   0   2 -14 77.8851 3.37300   8
   0  -2  14 82.2456 6.50612   9
   0  -2  13 2.24403 1.28591   5
   0  -2  13 2.39623 1.89088   9
   0   2 -13 1.76031 0.79503   8
   0  -2  13 2.29362 1.01672   3
   0  -2  12 47.6858 2.63451   3
   0  -2  12 42.9155 4.26352   9
   0   2 -12 40.5110 2.27961   8
   0  -2  12 40.5258 2.79536   5
   0  -2  12 34.3764 3.41819  11
   0  -2  12 42.3407 3.34354   7
   0  -2  11 131.075 7.43876   9
   0  -2  11 138.103 6.33207   7
   0  -2  11 131.168 5.22182   3
   0  -2  11 133.183 5.63504   5
   0  -2  11 136.549 5.90416   1
   0   2 -11 132.637 5.14286   8
   0  -2  11 136.170 6.66926  11
   0   2 -10 252.037 8.82980   8
   0  -2  10 271.234 10.0453   7
   0  -2  10 264.599 11.3725   9
   0  -2  10 257.128 9.28441   5
   0  -2  10 263.325 10.3500  11
   0  -2  10 276.614 9.61586   1
   0   2  -9 9.74729 1.10940   8
   0  -2   9 10.7468 1.52283   7
   0   2  -9 9.69204 0.59218   6
   0  -2   9 6.59701 1.54726  11
   0  -2   9 8.63446 1.16626   5
   0  -2   9 10.9109 1.41168   1
   0  -2   9 7.61050 1.83208   9
   0   2  -8 51.4796 2.44928   8
   0  -2   8 47.7111 2.90130   7
   0   2  -8 47.3710 1.86505   6
   0  -2   8 45.8371 2.52649   5
   0  -2   8 48.2368 2.71787   1
   0  -2   8 42.1642 3.44229   9
   0  -2   8 49.1616 3.14373  11
   0   2  -7 24.3602 1.59400   8
   0  -2   7 23.3197 2.28945   9
   0  -2   7 22.2675 2.03670  11
   0  -2   7 24.7966 1.63027   5
   0  -2   6 12.3365 0.58539   2
   0  -2   6 11.5778 1.07223   5
   0  -2   6 12.6566 1.44741  11
   0  -2   6 10.9588 1.61243   9
   0   2  -6 11.9676 1.06462   8
   0  -2   5 25.1879 1.17924   3
   0   2  -5 28.4306 1.57469   8
   0  -2   5 28.5286 1.60195   8
   0  -2   5 27.2919 2.15100   9
   0  -2   5 27.1892 1.51891   5
   0   2  -4 6830.04 202.632   2
   0  -2   4 7083.18 203.939   9
   0  -2   4 7213.03 202.609   3
   0  -2   4 7114.20 203.013   5
   0   2  -4 6892.31 202.996   5
   0   2  -4 7093.65 203.189   8
   0  -2   4 7063.27 203.210   8
   0  -2   4 7050.35 203.759  10
   0  -2   3 3817.67 109.146   8
   0   2  -3 3664.37 108.764   2
   0  -2   3 3865.20 109.631   9
   0  -2   3 3891.84 109.540  10
   0  -2   2 32.3316 1.37692   4
   0  -2   2 35.4450 1.74385  10
   0  -2   1 48.0166 2.14369  10
   0   2  -1 55.0209 2.15672   6
   0   2  -1 51.9413 2.18312   8
   0  -2   1 50.5261 1.91390   4
   0   2   0-0.08447 0.40219   6
   0  -2   0 0.79703 0.52683  10
   0  -2   0-0.05826 0.30941   4
   0  -2  -1 1095.62 32.4537   4
   0  -2  -1 1101.87 32.7838  11
   0   2   1 1111.95 32.6294   6
   0  -2  -2-0.13222 0.67406  11
   0  -2  -2 0.99310 0.56242   6
   0   2   2-0.41808 0.52140   6
   0   2   3 512.836 15.8189   6
   0  -2  -3 509.626 15.7624   6
   0  -2  -4 44.3761 2.28158   6
   0   2   4 49.7337 2.41131   6
   0  -2  -4 48.9219 2.22692   1
   0   2   4 53.8353 2.89190  11
   0   2   4 44.8086 2.46191   4
   0   2   5 374.559 12.0090   6
   0  -2  -5 377.539 11.9087   6
   0   2   5 358.616 12.2626   4
   0  -2  -5 371.855 11.8650   1
   0   2   5 370.842 12.7530  11
   0   2   6 0.15119 0.61578   6
   0  -2  -6-0.13503 0.61896   6
   0  -2  -6-0.14526 0.63904   1
   0   2   6 0.25268 1.06289  11
   0   2   6 0.78544 0.77265   4
   0  -2  -7 8.00315 1.01038   6
   0  -2  -7 5.85852 0.96870   1
   0   2   7 10.2628 1.74663  11
   0   2   7 5.71515 1.12641   4
   0  -2  -8 2.07547 0.89068   1
   0  -2  -8 4.60930 1.58381  11
   0   2   8 1.90772 1.36038  11
   0   2   8 3.16248 1.11777   4
   0  -2  -9 60.2336 3.36898   1
   0   2   9 66.0990 4.26060  11
   0  -2  -9 63.1707 4.40364  11
   0  -2  -9 70.3179 4.26794   7
   0   2   9 58.9764 3.65976   4
   0  -2 -10 68.9857 3.80535   1
   0   2  10 71.3908 4.70439  11
   0  -2 -10 78.2372 5.06981  11
   0  -2 -10 68.8146 4.53636   7
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   6  -1   4 163.636 7.22223   3
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   6  -1   4 167.089 5.71722   5
   6  -1   4 164.988 6.85773   9
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   6  -1   6 1.01188 1.37433  11
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  -9  -5   0 9.48597 1.99834   7
   9   5   0 12.7980 2.29648   5
   9   5   0 13.3632 2.08739   4
  -9  -5   0 9.28025 2.16659   2
  -9  -5  -1 4.10103 1.94354   7
   9   5   1 3.11722 1.80601   4
  -9  -5  -1 3.91938 1.93617   2
  -9  -5  -2 4.71777 2.07347   7
   9   5   2 6.32606 1.90386   4
   9   6  -8-1.96220 1.89630   5
   9   6  -7 9.04441 2.33452  10
   9   6  -7 4.32776 1.86646   5
   9   6  -6 0.47381 1.83082   5
   9   6  -5 1.39546 1.89480   5
   9   6  -5 1.03647 0.77137   4
   9   6  -4 14.5450 2.55880   5
   9   6  -4 13.0603 1.60215   4
   9   6  -3 5.75697 2.00763   5
   9   6  -3 4.28797 1.25190   4
   9   6  -2 1.29367 1.84214   5
   9   6  -2 0.25960 1.12574   4
  -9  -6   1 4.38803 1.90828   7
   9   6  -1 4.18722 1.94925   5
   9   6  -1 5.24466 1.45981   4
  -9  -6   0-0.38719 1.55092   7
   9   6   0 3.64327 2.06402   5
   9   6   0 1.60677 1.54910   4
  -9  -6  -1-0.81694 1.66382   7
   9   6   1-0.69908 1.60241   4
   9   7  -5 5.38940 2.19147   5
   9   7  -4 1.91984 2.17167   5
   9   7  -3 2.81930 2.06820   5
   9   7  -3 2.10248 1.20532   4
   9   7  -2 2.75316 2.01884   5
   9   7  -2 0.26723 1.24128   4
   9   7  -1 1.49392 1.42410   4
  -9  -7   1 3.61508 1.93682   7
   9   7   0 1.31373 1.46585   4
  10  -9   4 0.49259 1.93831  10
 -10   8   2 3.41579 2.11811   8
  10  -8   3 5.50000 2.24052  10
  10  -8   4 12.1422 2.73528  10
  10  -8   5 0.55190 2.24793  10
 -10   7   3 42.1604 4.16879   8
 -10   7   2 3.87352 2.10239   8
 -10   7   1 0.51447 2.02441   8
  10  -7   1 1.83281 1.46884  10
  10  -7   2 0.42287 1.86037  10
  10  -7   3 8.04457 2.52359  10
 -10   7  -4 0.82223 1.58912   2
  10  -7   4 3.11261 2.40949  10
 -10   7  -5-0.38494 1.51470   2
  10  -7   5 0.56232 2.17278  10
 -10   7  -6 2.16529 1.74027   2
 -10   6   4 8.09420 2.29621   8
 -10   6   3 1.83376 1.92916   8
 -10   6   2 8.31534 2.58305   8
 -10   6   1 1.02783 2.05818   8
 -10   6   0 7.00456 2.41268   8
  10  -6   0 7.16982 1.90377  10
 -10   6  -1 0.90882 1.62118   2
  10  -6   1 2.32554 1.68121  10
 -10   6  -2 0.87079 1.88812   2
  10  -6   2 1.31651 2.08972  10
 -10   6  -3 8.65486 2.06958   2
  10  -6   3 7.77455 2.35373  10
 -10   6  -4 0.38958 1.66430   2
  10  -6   4 1.06974 2.17858  10
 -10   6  -5 1.83519 1.56893   2
  10  -6   5 2.32856 2.37171  10
 -10   6  -6 1.35603 1.55449   2
 -10   5   4-0.43215 1.76019   8
 -10   5   3 13.3907 2.66537   8
 -10   5   2 2.94738 2.06811   8
 -10   5   1 8.32320 2.54799   8
  10  -5  -1 6.82569 1.72196  10
 -10   5   1 10.8023 2.43161   2
 -10   5   1 8.78101 1.84972   5
  10  -5   0 9.44098 1.97695  10
 -10   5   0 9.96752 2.44070   2
 -10   5   0 4.36604 2.41228   8
  10  -5   1 13.7702 2.51621  10
 -10   5  -1 13.4302 2.58883   2
 -10   5  -1 15.3912 3.05409   8
  10  -5   2 40.3049 4.21693  10
 -10   5  -2 52.4497 4.24227   2
  10  -5   3 0.50563 2.05950  10
 -10   5  -3 0.78995 1.55429   2
  10  -5   4 6.63492 2.66638  10
 -10   5  -4 2.23136 1.61551   2
  10  -5   5-1.79711 2.48025  10
 -10   5  -5 2.42825 1.56919   2
 -10   5  -6 0.32157 1.33143   2
 -10   4   5 22.3027 2.96249   8
 -10   4   4 1.32190 1.88229   8
 -10   4   4-0.47974 1.85369   3
 -10   4   3 0.94550 1.75784   8
 -10   4   3 0.48213 1.75651   3
 -10   4   2 4.00449 2.20539   8
  10  -4  -2 3.40418 1.45150  10
 -10   4   2 5.30455 2.00019   3
 -10   4   2 2.32440 1.55065   2
 -10   4   2 7.20874 1.83910   5
 -10   4   1 1.05382 1.91985   8
  10  -4  -1-0.94056 1.72938  10
 -10   4   1-1.44778 1.79468   3
 -10   4   1-3.58935 1.82776   2
 -10   4   1-0.28309 1.29818   5
 -10   4   0 6.62135 2.69335   8
 -10   4   0 3.03552 2.01748   2
  10  -4   0 4.12687 1.85457  10
 -10   4  -1 16.1353 3.24521   8
  10  -4   1 16.6554 2.79501  10
 -10   4  -1 18.8024 2.71885   2
 -10   4  -2 0.39781 1.64710   2
 -10   4  -3 2.25751 1.50810   2
 -10   4  -4-0.35447 1.58156   2
 -10   4  -5 3.68242 1.79823   2
 -10   4  -6 0.31197 1.41112   2
 -10   3   7 0.92284 1.84794   3
 -10   3   6 20.7233 2.77993   8
 -10   3   6 23.5660 3.15626   3
  10  -3  -5 22.2608 2.34356   4
 -10   3   5 19.9576 2.88912   3
 -10   3   5 20.1982 2.94767   8
  10  -3  -4 1.96676 1.30738   4
 -10   3   4 4.65642 1.99082   3
 -10   3   4 3.17003 1.93627   8
  10  -3  -3 6.32279 1.51654   4
 -10   3   3 2.88938 1.83038   8
  10  -3  -3 4.41634 1.30756  10
 -10   3   3 2.80132 1.74058   3
 -10   3   3 5.51848 1.99806   2
 -10   3   2 32.5307 3.82084   8
  10  -3  -2 24.1437 2.60749  10
 -10   3   2 32.2613 3.49641   3
 -10   3   2 29.9666 3.38687   2
 -10   3   2 34.6308 3.00845   5
 -10   3   1 25.6592 3.19433   2
 -10   3   1 24.0132 3.12666   3
 -10   3   1 29.3648 3.75998   8
  10  -3  -1 27.8792 3.05936  10
 -10   3   0 8.37595 2.18385   2
 -10   3   0 16.5515 2.60608   3
 -10   3   0 11.7496 2.74905   8
 -10   3  -1 8.40011 2.11375   2
 -10   3  -1 5.84972 2.43103   8
 -10   3  -2 19.0281 2.63558   2
 -10   3  -3 0.72172 1.34186   2
 -10   3  -4 4.83322 1.80239   2
 -10   3  -5 8.14122 1.89029   2
 -10   3  -6 0.30390 1.41132   2
 -10   2   9 25.3161 3.34218   3
 -10   2   8 3.08057 1.96550   3
 -10   2   7 3.99480 1.87067   3
 -10   2   6 17.6312 2.79990   8
 -10   2   6 20.0564 2.88289   3
 -10   2   5 7.36965 2.21378   8
 -10   2   5 4.47297 1.94376   3
  10  -2  -5 3.49779 1.30689   4
 -10   2   4 0.46330 1.91820   8
 -10   2   4 0.44921 1.70329   3
  10  -2  -4-0.26275 1.17231   4
  10  -2  -3 6.48430 1.55429  10
  10  -2  -3 7.96533 1.62145   4
 -10   2   3 6.72481 1.95485   2
 -10   2   3 7.69965 2.14009   3
  10  -2  -2 21.0600 2.40880   4
 -10   2   2 23.2678 2.96206   3
 -10   2   2 19.5766 2.79320   2
 -10   2   1-0.45928 1.80723   3
 -10   2   1 1.25966 1.76630   2
 -10   2   0 2.31911 1.79394   3
 -10   2   0 3.22482 1.84951   2
 -10   2  -1 3.85385 1.69904   2
 -10   2  -2-0.74144 1.53502   2
 -10   2  -3 1.06809 1.54404   2
 -10   2  -4 4.74167 1.63790   2
 -10   2  -5 2.25025 1.55054   2
 -10   1  10 15.9709 2.74530   3
 -10   1   9 8.72702 2.17769   3
 -10   1   8 3.36519 1.90515   3
 -10   1   7 0.76514 1.82210   8
 -10   1   7 2.54477 1.89282   3
 -10   1   6-0.41681 1.66916   8
 -10   1   6 1.28472 1.59228   3
 -10   1   5 0.43280 1.73460   3
  10  -1  -5 4.20094 1.35733   4
 -10   1   4 7.00248 2.03904   3
 -10   1   4 8.49282 2.21093   2
  10  -1  -4 4.21536 1.31413   4
 -10   1   3 7.05897 2.05548   3
 -10   1   3 4.78302 1.71893   2
  10  -1  -3 5.79987 1.55245   4
 -10   1   2 4.00868 1.93833   3
 -10   1   2 8.01089 2.10968   2
  10  -1  -2 5.60542 1.70119   4
 -10   1   1 7.20287 2.12504   3
 -10   1   1 5.69959 1.82553   2
 -10   1   0 3.94205 1.58266   2
 -10   1  -1 1.52488 1.50068   2
 -10   1  -2 2.56595 1.65970   2
 -10   1  -3 4.21598 1.61504   2
 -10   1  -4-0.33839 1.50980   2
 -10   1  -5 0.32513 1.40978   2
 -10   0  10 2.31265 1.83647   3
 -10   0   9 6.68660 1.99303   3
 -10   0   8 10.4156 2.24926   3
 -10   0   7-0.40827 1.66292   3
 -10   0   6 2.07422 1.77311   3
 -10   0   5 2.52096 1.62509   3
 -10   0   4 9.78688 2.08327   3
 -10   0   4 6.09753 2.15640   2
  10   0  -4 5.18513 1.39254   4
 -10   0   3 4.26241 1.85122   2
 -10   0   3 3.01865 1.70017   3
  10   0  -3 3.81817 1.35592   4
 -10   0   2 19.4647 2.61383   2
 -10   0   2 27.5492 3.14633   3
  10   0  -2 20.0095 2.28082   4
 -10   0   1 18.5724 2.55046   2
 -10   0   0 7.02607 1.91406   2
 -10   0  -1 0.75395 1.45676   2
 -10   0  -2 3.65392 1.61089   2
 -10   0  -3 6.40858 1.88112   2
 -10   0  -4 1.72852 1.52166   2
 -10   0  -5 4.99504 1.70370   2
 -10  -1  10 1.09454 1.62814   3
 -10  -1   9 4.87823 1.87711   3
 -10  -1   8 14.6189 2.44688   3
 -10  -1   7 2.35707 1.65390   3
 -10  -1   6 0.80390 1.58178   3
 -10  -1   5 2.04734 1.69633   3
 -10  -1   4 0.86726 1.57989   2
 -10  -1   3 9.30476 2.19167   2
  10   1  -3 7.64414 1.55212   4
 -10  -1   2 23.4955 2.93604   2
  10   1  -2 14.7778 2.10737   4
 -10  -1   1 28.4178 3.10076   2
 -10  -1   0-0.38889 1.61014   2
 -10  -1  -1 1.14136 1.47041   2
 -10  -1  -2 5.23311 1.76439   2
 -10  -1  -3 4.78029 1.77740   2
 -10  -1  -4 2.13678 1.79717   2
 -10  -2   9 1.07490 1.48378   3
 -10  -2   8 1.48088 1.55793   3
 -10  -2   7-0.76200 1.49933   3
 -10  -2   4 17.2725 2.63846   2
  10   2  -4 18.1368 2.56549  10
 -10  -2   3-0.42147 1.50307   2
  10   2  -3 0.73772 1.71294  10
 -10  -2   2 2.88164 1.86300   2
  10   2  -2 1.64491 1.35359   4
 -10  -2   1 0.80857 1.47297   2
 -10  -2   0-0.39792 1.59350   2
 -10  -2  -1 5.49239 1.96335   2
 -10  -2  -2 13.1808 2.37244   2
  10   3  -4 7.59410 2.16232  10
  10   3  -3 0.38741 1.52445   5
  10   3  -2-0.73794 1.45200   5
  10   3  -1 4.20651 1.69365   5
  10   4  -6 9.59329 2.29542   5
  10   4  -5 2.20114 1.93772   5
  10   4  -4 14.8410 2.57770   5
  10   4  -3 7.74590 2.00037   5
  10   4  -2 9.76065 2.19066   5
  10   5  -4 0.89264 1.69252   5
  10   5  -3 1.29283 1.97577   5
  10   5  -2-0.41508 1.82608   5
  10   5  -1 2.09667 1.52815   4
  10   5   0 22.3896 2.72549   4
  11  -5   3 1.57581 2.21002  10
 -11   4   4-0.48038 2.28736   8
  11  -4   2 2.49154 2.31519  10
 -11   3   4 5.93710 2.33312   8
 -11   2   5 1.42872 2.06537   8
 -11   2   4 0.50662 2.13118   8
 -11   1   5 8.36603 2.32692   8
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              63203
_shelx_res_file
;
TITL exp_612_autored gauss
    shelx.res
    created by SHELXL-2018/3 at 10:25:59 on 31-Jan-2022
CELL  0.71073   8.0766  11.5926  13.0383  115.423   99.068   94.776
ZERR     2.00   0.0002   0.0003   0.0004    0.003    0.002    0.002
LATT   1
SFAC  C    H    CL   N    O
UNIT  40 40 8 4 4
MERG   2
OMIT    -3.00  56.00
EQIV $1 x+1, y, z
HTAB O2 N2_$1
FMAP   2
PLAN    6
SIZE     0.040   0.100   0.150
ACTA
BOND   $H
CONF
L.S.  10
WGHT    0.043300    0.198800
FVAR       0.57483
CL1   3    0.146148    0.089368   -0.058732    11.00000    0.03093    0.06986 =
         0.07673    0.00484    0.00800   -0.00290
CL2   3    0.707732   -0.045095   -0.216790    11.00000    0.05619    0.05919 =
         0.07517    0.00312    0.02527    0.01554
CL3   3    0.673754    0.260692    0.462006    11.00000    0.08535    0.04823 =
         0.05546    0.02872   -0.00152    0.00266
CL4   3    1.033406    0.733840    0.744465    11.00000    0.05183    0.06635 =
         0.04228    0.00505   -0.00336    0.00181
O1    5    0.489760    0.431578    0.230921    11.00000    0.04014    0.04075 =
         0.03517    0.01555    0.00020    0.00723
O2    5    0.712386    0.743071    0.252798    11.00000    0.06231    0.07462 =
         0.08818    0.02536    0.02262    0.02162
N1    4    0.219359    0.528714    0.134235    11.00000    0.03847    0.04980 =
         0.03854    0.02093    0.00521    0.01384
N2    4    0.004130    0.624469    0.194147    11.00000    0.05412    0.07019 =
         0.06030    0.03268    0.01763    0.02783
C1    1    0.372768    0.347505    0.125554    11.00000    0.03120    0.04711 =
         0.03447    0.01514    0.00344    0.00778
AFIX  13
H1    2    0.275927    0.306907    0.142209    11.00000   -1.20000
AFIX   0
C2    1    0.312494    0.430010    0.067781    11.00000    0.04595    0.05885 =
         0.03890    0.02274    0.01140    0.02103
AFIX  23
H2A   2    0.410557    0.472184    0.055019    11.00000   -1.20000
H2B   2    0.239912    0.373782   -0.007706    11.00000   -1.20000
AFIX   0
C3    1    0.050662    0.515025    0.129097    11.00000    0.03965    0.05854 =
         0.05176    0.02488    0.00755    0.01236
AFIX  43
H3    2   -0.024188    0.437205    0.084697    11.00000   -1.20000
AFIX   0
C4    1    0.151877    0.711616    0.242829    11.00000    0.07348    0.05234 =
         0.06526    0.01798    0.01530    0.01993
AFIX  43
H4    2    0.159886    0.798734    0.293764    11.00000   -1.20000
AFIX   0
C5    1    0.285347    0.654406    0.207129    11.00000    0.05251    0.05399 =
         0.06488    0.01839    0.00583    0.00321
AFIX  43
H5    2    0.398861    0.693353    0.228280    11.00000   -1.20000
AFIX   0
C6    1    0.455504    0.243797    0.042284    11.00000    0.03116    0.04429 =
         0.03536    0.01553    0.00350    0.00739
C7    1    0.363929    0.127024   -0.044565    11.00000    0.02926    0.04960 =
         0.04537    0.01582    0.00378    0.00505
C8    1    0.439022    0.036499   -0.124792    11.00000    0.04055    0.04255 =
         0.04851    0.00822    0.00303    0.00277
AFIX  43
H8    2    0.375017   -0.041364   -0.182530    11.00000   -1.20000
AFIX   0
C9    1    0.610861    0.065247   -0.116462    11.00000    0.04020    0.04653 =
         0.04763    0.01233    0.01105    0.01193
C10   1    0.706999    0.179543   -0.031135    11.00000    0.03024    0.05614 =
         0.05561    0.01441    0.00873    0.00579
AFIX  43
H10   2    0.823274    0.197012   -0.026139    11.00000   -1.20000
AFIX   0
C11   1    0.628556    0.268449    0.047374    11.00000    0.03284    0.04727 =
         0.04392    0.00964    0.00379    0.00212
AFIX  43
H11   2    0.693174    0.346293    0.104702    11.00000   -1.20000
AFIX   0
C12   1    0.532695    0.370919    0.303564    11.00000    0.03974    0.04155 =
         0.03674    0.01801    0.00428    0.00832
AFIX  23
H12A  2    0.579419    0.293805    0.261831    11.00000   -1.20000
H12B  2    0.431301    0.345013    0.324908    11.00000   -1.20000
AFIX   0
C13   1    0.660833    0.462994    0.411113    11.00000    0.03463    0.04076 =
         0.03274    0.01344    0.00840    0.01042
C14   1    0.731440    0.421080    0.490852    11.00000    0.04240    0.04151 =
         0.03613    0.01641    0.00866    0.00973
C15   1    0.847381    0.502061    0.592700    11.00000    0.04471    0.05449 =
         0.03433    0.01823    0.00580    0.01404
AFIX  43
H15   2    0.893305    0.471767    0.644574    11.00000   -1.20000
AFIX   0
C16   1    0.892376    0.628461    0.614663    11.00000    0.03645    0.05023 =
         0.03370    0.00859    0.00529    0.00791
C17   1    0.827979    0.674289    0.538260    11.00000    0.05131    0.03857 =
         0.04706    0.01352    0.00581    0.00469
AFIX  43
H17   2    0.861490    0.760103    0.554361    11.00000   -1.20000
AFIX   0
C18   1    0.711915    0.590630    0.436423    11.00000    0.04572    0.04498 =
         0.04150    0.01937    0.00328    0.00914
AFIX  43
H18   2    0.667869    0.621257    0.384377    11.00000   -1.20000
AFIX   0
C19   1    0.789931    0.865854    0.347454    11.00000    0.08985    0.07708 =
         0.10234    0.03784    0.03551    0.01559
AFIX  23
H19A  2    0.834458    0.922848    0.317696    11.00000   -1.20000
H19B  2    0.884063    0.854632    0.396659    11.00000   -1.20000
AFIX   0
C20   1    0.665448    0.924325    0.415822    11.00000    0.14290    0.07778 =
         0.12022    0.03696    0.05156    0.03607
AFIX 137
H20A  2    0.575800    0.940105    0.368168    11.00000   -1.50000
H20B  2    0.720196    1.004767    0.481182    11.00000   -1.50000
H20C  2    0.618696    0.866454    0.442960    11.00000   -1.50000
AFIX   0
H2    2    0.797866    0.704748    0.227712    11.00000    0.11977
HKLF 4
REM  exp_612_autored gauss
REM wR2 = 0.0971, GooF = S = 1.040, Restrained GooF = 1.040 for all data
REM R1 = 0.0362 for 3866 Fo > 4sig(Fo) and 0.0522 for all 5130 data
REM 258 parameters refined using 0 restraints
END
WGHT      0.0435      0.1982
REM Highest difference peak  0.284,  deepest hole -0.257,  1-sigma level  0.040
Q1    1   0.1551  0.1623 -0.0614  11.00000  0.05    0.28
Q2    1   0.4169  0.2949  0.0776  11.00000  0.05    0.22
Q3    1   0.6555  0.2166  0.0062  11.00000  0.05    0.21
Q4    1   0.8132  0.9286  0.4414  11.00000  0.05    0.20
Q5    1   0.8806  0.9592  0.3854  11.00000  0.05    0.20
Q6    1   0.5363  0.2419  0.0578  11.00000  0.05    0.18
;
_shelx_res_checksum              25622
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.14615(5) 0.08937(5) -0.05873(5) 0.07059(17) Uani d 1 . .
Cl Cl2 0.70773(7) -0.04509(5) -0.21679(5) 0.07166(17) Uani d 1 . .
Cl Cl3 0.67375(7) 0.26069(5) 0.46201(4) 0.06363(15) Uani d 1 . .
Cl Cl4 1.03341(6) 0.73384(5) 0.74446(4) 0.06272(15) Uani d 1 . .
O O1 0.48976(13) 0.43158(11) 0.23092(9) 0.0402(2) Uani d 1 . .
O O2 0.7124(2) 0.74307(17) 0.25280(15) 0.0777(5) Uani d 1 . .
N N1 0.21936(16) 0.52871(14) 0.13424(11) 0.0418(3) Uani d 1 . .
N N2 0.0041(2) 0.62447(17) 0.19415(14) 0.0586(4) Uani d 1 . .
C C1 0.37277(19) 0.34750(16) 0.12555(13) 0.0391(3) Uani d 1 . .
H H1 0.275927 0.306907 0.142209 0.047 Uiso calc 1 . .
C C2 0.3125(2) 0.43001(18) 0.06778(14) 0.0466(4) Uani d 1 . .
H H2A 0.410557 0.472184 0.055019 0.056 Uiso calc 1 . .
H H2B 0.239912 0.373782 -0.007706 0.056 Uiso calc 1 . .
C C3 0.0507(2) 0.51503(19) 0.12910(15) 0.0500(4) Uani d 1 . .
H H3 -0.024188 0.437205 0.084697 0.060 Uiso calc 1 . .
C C4 0.1519(3) 0.7116(2) 0.24283(19) 0.0661(5) Uani d 1 . .
H H4 0.159886 0.798734 0.293764 0.079 Uiso calc 1 . .
C C5 0.2853(3) 0.6544(2) 0.20713(18) 0.0614(5) Uani d 1 . .
H H5 0.398861 0.693353 0.228280 0.074 Uiso calc 1 . .
C C6 0.45550(18) 0.24380(16) 0.04228(13) 0.0382(3) Uani d 1 . .
C C7 0.36393(19) 0.12702(17) -0.04457(14) 0.0440(4) Uani d 1 . .
C C8 0.4390(2) 0.03650(17) -0.12479(15) 0.0494(4) Uani d 1 . .
H H8 0.375017 -0.041364 -0.182530 0.059 Uiso calc 1 . .
C C9 0.6109(2) 0.06525(17) -0.11646(15) 0.0475(4) Uani d 1 . .
C C10 0.7070(2) 0.17954(18) -0.03113(16) 0.0514(4) Uani d 1 . .
H H10 0.823274 0.197012 -0.026139 0.062 Uiso calc 1 . .
C C11 0.6286(2) 0.26845(17) 0.04737(14) 0.0461(4) Uani d 1 . .
H H11 0.693174 0.346293 0.104702 0.055 Uiso calc 1 . .
C C12 0.5327(2) 0.37092(16) 0.30356(13) 0.0396(3) Uani d 1 . .
H H12A 0.579419 0.293805 0.261831 0.048 Uiso calc 1 . .
H H12B 0.431301 0.345013 0.324908 0.048 Uiso calc 1 . .
C C13 0.66083(18) 0.46299(15) 0.41111(12) 0.0368(3) Uani d 1 . .
C C14 0.7314(2) 0.42108(16) 0.49085(13) 0.0402(3) Uani d 1 . .
C C15 0.8474(2) 0.50206(17) 0.59270(13) 0.0451(4) Uani d 1 . .
H H15 0.893305 0.471767 0.644574 0.054 Uiso calc 1 . .
C C16 0.8924(2) 0.62846(17) 0.61466(13) 0.0441(4) Uani d 1 . .
C C17 0.8280(2) 0.67429(17) 0.53826(15) 0.0485(4) Uani d 1 . .
H H17 0.861490 0.760103 0.554361 0.058 Uiso calc 1 . .
C C18 0.7119(2) 0.59063(17) 0.43642(14) 0.0447(4) Uani d 1 . .
H H18 0.667869 0.621257 0.384377 0.054 Uiso calc 1 . .
C C19 0.7899(4) 0.8659(3) 0.3475(3) 0.0888(8) Uani d 1 . .
H H19A 0.834458 0.922848 0.317696 0.107 Uiso calc 1 . .
H H19B 0.884063 0.854632 0.396659 0.107 Uiso calc 1 . .
C C20 0.6654(5) 0.9243(3) 0.4158(3) 0.1124(10) Uani d 1 . .
H H20A 0.575800 0.940105 0.368168 0.169 Uiso calc 1 . .
H H20B 0.720196 1.004767 0.481182 0.169 Uiso calc 1 . .
H H20C 0.618696 0.866454 0.442960 0.169 Uiso calc 1 . .
H H2 0.798(4) 0.705(3) 0.228(3) 0.120(11) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 0.0309(2) 0.0699(3) 0.0767(3) -0.0029(2) 0.0080(2) 0.0048(3)
Cl2 0.0562(3) 0.0592(3) 0.0752(3) 0.0155(2) 0.0253(2) 0.0031(2)
Cl3 0.0854(4) 0.0482(3) 0.0555(3) 0.0027(2) -0.0015(2) 0.0287(2)
Cl4 0.0518(3) 0.0664(3) 0.0423(2) 0.0018(2) -0.00336(18) 0.0051(2)
O1 0.0401(6) 0.0408(6) 0.0352(5) 0.0072(5) 0.0002(4) 0.0156(5)
O2 0.0623(9) 0.0746(11) 0.0882(11) 0.0216(8) 0.0226(8) 0.0254(9)
N1 0.0385(7) 0.0498(8) 0.0385(7) 0.0138(6) 0.0052(5) 0.0209(6)
N2 0.0541(9) 0.0702(11) 0.0603(9) 0.0278(8) 0.0176(8) 0.0327(9)
C1 0.0312(7) 0.0471(9) 0.0345(7) 0.0078(6) 0.0034(6) 0.0151(7)
C2 0.0460(9) 0.0588(11) 0.0389(8) 0.0210(8) 0.0114(7) 0.0227(8)
C3 0.0397(8) 0.0585(11) 0.0518(10) 0.0124(8) 0.0076(7) 0.0249(9)
C4 0.0735(14) 0.0523(12) 0.0653(12) 0.0199(10) 0.0153(10) 0.0180(10)
C5 0.0525(11) 0.0540(12) 0.0649(12) 0.0032(9) 0.0058(9) 0.0184(9)
C6 0.0312(7) 0.0443(9) 0.0354(7) 0.0074(6) 0.0035(6) 0.0155(7)
C7 0.0293(7) 0.0496(10) 0.0454(9) 0.0051(7) 0.0038(6) 0.0158(7)
C8 0.0405(9) 0.0426(9) 0.0485(9) 0.0028(7) 0.0030(7) 0.0082(7)
C9 0.0402(8) 0.0465(10) 0.0476(9) 0.0119(7) 0.0110(7) 0.0123(8)
C10 0.0302(8) 0.0561(11) 0.0556(10) 0.0058(7) 0.0087(7) 0.0144(8)
C11 0.0328(8) 0.0473(10) 0.0439(9) 0.0021(7) 0.0038(6) 0.0096(7)
C12 0.0397(8) 0.0416(9) 0.0367(8) 0.0083(7) 0.0043(6) 0.0180(7)
C13 0.0346(7) 0.0408(8) 0.0327(7) 0.0104(6) 0.0084(6) 0.0134(6)
C14 0.0424(8) 0.0415(9) 0.0361(8) 0.0097(7) 0.0087(6) 0.0164(7)
C15 0.0447(9) 0.0545(10) 0.0343(8) 0.0140(8) 0.0058(7) 0.0182(7)
C16 0.0365(8) 0.0502(10) 0.0337(8) 0.0079(7) 0.0053(6) 0.0086(7)
C17 0.0513(10) 0.0386(9) 0.0471(9) 0.0047(7) 0.0058(7) 0.0135(7)
C18 0.0457(9) 0.0450(9) 0.0415(8) 0.0091(7) 0.0033(7) 0.0194(7)
C19 0.0898(18) 0.0771(17) 0.102(2) 0.0156(14) 0.0355(15) 0.0378(16)
C20 0.143(3) 0.078(2) 0.120(3) 0.0361(19) 0.052(2) 0.0370(18)
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'
Cl Cl 0.1484 0.1585 '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'
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
C1 O1 C12 . . 112.51(12) ?
C19 O2 H2 . . 105(2) ?
C3 N1 C5 . . 106.99(15) ?
C3 N1 C2 . . 126.80(15) ?
C5 N1 C2 . . 126.07(15) ?
C3 N2 C4 . . 104.28(16) ?
O1 C1 C2 . . 107.00(13) ?
O1 C1 C6 . . 112.06(12) ?
C2 C1 C6 . . 107.83(12) ?
O1 C1 H1 . . 110.0 ?
C2 C1 H1 . . 110.0 ?
C6 C1 H1 . . 110.0 ?
N1 C2 C1 . . 114.19(12) ?
N1 C2 H2A . . 108.7 ?
C1 C2 H2A . . 108.7 ?
N1 C2 H2B . . 108.7 ?
C1 C2 H2B . . 108.7 ?
H2A C2 H2B . . 107.6 ?
N2 C3 N1 . . 112.10(17) ?
N2 C3 H3 . . 124.0 ?
N1 C3 H3 . . 124.0 ?
C5 C4 N2 . . 110.92(19) ?
C5 C4 H4 . . 124.5 ?
N2 C4 H4 . . 124.5 ?
C4 C5 N1 . . 105.72(18) ?
C4 C5 H5 . . 127.1 ?
N1 C5 H5 . . 127.1 ?
C7 C6 C11 . . 117.46(14) ?
C7 C6 C1 . . 122.84(13) ?
C11 C6 C1 . . 119.57(14) ?
C6 C7 C8 . . 122.37(14) ?
C6 C7 Cl1 . . 120.52(12) ?
C8 C7 Cl1 . . 117.10(13) ?
C9 C8 C7 . . 118.11(16) ?
C9 C8 H8 . . 120.9 ?
C7 C8 H8 . . 120.9 ?
C10 C9 C8 . . 121.51(15) ?
C10 C9 Cl2 . . 119.35(13) ?
C8 C9 Cl2 . . 119.15(13) ?
C9 C10 C11 . . 119.16(15) ?
C9 C10 H10 . . 120.4 ?
C11 C10 H10 . . 120.4 ?
C10 C11 C6 . . 121.39(15) ?
C10 C11 H11 . . 119.3 ?
C6 C11 H11 . . 119.3 ?
O1 C12 C13 . . 109.86(13) ?
O1 C12 H12A . . 109.7 ?
C13 C12 H12A . . 109.7 ?
O1 C12 H12B . . 109.7 ?
C13 C12 H12B . . 109.7 ?
H12A C12 H12B . . 108.2 ?
C18 C13 C14 . . 117.38(14) ?
C18 C13 C12 . . 122.69(14) ?
C14 C13 C12 . . 119.93(14) ?
C15 C14 C13 . . 122.61(15) ?
C15 C14 Cl3 . . 118.21(12) ?
C13 C14 Cl3 . . 119.18(12) ?
C16 C15 C14 . . 117.80(15) ?
C16 C15 H15 . . 121.1 ?
C14 C15 H15 . . 121.1 ?
C15 C16 C17 . . 121.88(15) ?
C15 C16 Cl4 . . 118.75(13) ?
C17 C16 Cl4 . . 119.36(14) ?
C16 C17 C18 . . 119.06(16) ?
C16 C17 H17 . . 120.5 ?
C18 C17 H17 . . 120.5 ?
C13 C18 C17 . . 121.24(15) ?
C13 C18 H18 . . 119.4 ?
C17 C18 H18 . . 119.4 ?
O2 C19 C20 . . 110.2(2) ?
O2 C19 H19A . . 109.6 ?
C20 C19 H19A . . 109.6 ?
O2 C19 H19B . . 109.6 ?
C20 C19 H19B . . 109.6 ?
H19A C19 H19B . . 108.1 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 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
Cl1 C7 . 1.7375(16) ?
Cl2 C9 . 1.7355(16) ?
Cl3 C14 . 1.7366(17) ?
Cl4 C16 . 1.7434(16) ?
O1 C1 . 1.4205(18) ?
O1 C12 . 1.4215(18) ?
O2 C19 . 1.429(3) ?
O2 H2 . 0.88(3) ?
N1 C3 . 1.346(2) ?
N1 C5 . 1.354(2) ?
N1 C2 . 1.457(2) ?
N2 C3 . 1.314(2) ?
N2 C4 . 1.363(3) ?
C1 C2 . 1.516(2) ?
C1 C6 . 1.521(2) ?
C1 H1 . 0.9800 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.353(3) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.384(2) ?
C6 C11 . 1.388(2) ?
C7 C8 . 1.388(2) ?
C8 C9 . 1.376(2) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.374(2) ?
C10 C11 . 1.385(2) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.500(2) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C18 . 1.380(2) ?
C13 C14 . 1.391(2) ?
C14 C15 . 1.383(2) ?
C15 C16 . 1.371(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.372(2) ?
C17 C18 . 1.390(2) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.464(4) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 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
O2 H2 N2 1_655 0.88(3) 1.99(3) 2.869(2) 172(3) yes
C5 H5 O2 . 0.93 2.49 3.398(3) 165.9 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
C12 O1 C1 C2 . . . . 169.42(12) ?
C12 O1 C1 C6 . . . . -72.58(15) ?
C3 N1 C2 C1 . . . . -88.93(19) ?
C5 N1 C2 C1 . . . . 95.9(2) ?
O1 C1 C2 N1 . . . . -63.34(17) ?
C6 C1 C2 N1 . . . . 175.94(14) ?
C4 N2 C3 N1 . . . . 0.0(2) ?
C5 N1 C3 N2 . . . . 0.1(2) ?
C2 N1 C3 N2 . . . . -175.75(15) ?
C3 N2 C4 C5 . . . . -0.1(2) ?
N2 C4 C5 N1 . . . . 0.2(2) ?
C3 N1 C5 C4 . . . . -0.2(2) ?
C2 N1 C5 C4 . . . . 175.75(16) ?
O1 C1 C6 C7 . . . . 156.72(15) ?
C2 C1 C6 C7 . . . . -85.78(19) ?
O1 C1 C6 C11 . . . . -27.4(2) ?
C2 C1 C6 C11 . . . . 90.08(17) ?
C11 C6 C7 C8 . . . . -0.2(3) ?
C1 C6 C7 C8 . . . . 175.77(15) ?
C11 C6 C7 Cl1 . . . . -178.97(13) ?
C1 C6 C7 Cl1 . . . . -3.0(2) ?
C6 C7 C8 C9 . . . . 0.1(3) ?
Cl1 C7 C8 C9 . . . . 178.91(14) ?
C7 C8 C9 C10 . . . . 0.4(3) ?
C7 C8 C9 Cl2 . . . . -179.12(14) ?
C8 C9 C10 C11 . . . . -0.8(3) ?
Cl2 C9 C10 C11 . . . . 178.75(14) ?
C9 C10 C11 C6 . . . . 0.7(3) ?
C7 C6 C11 C10 . . . . -0.2(3) ?
C1 C6 C11 C10 . . . . -176.29(16) ?
C1 O1 C12 C13 . . . . 178.03(11) ?
O1 C12 C13 C18 . . . . 5.8(2) ?
O1 C12 C13 C14 . . . . -175.05(12) ?
C18 C13 C14 C15 . . . . 0.6(2) ?
C12 C13 C14 C15 . . . . -178.61(14) ?
C18 C13 C14 Cl3 . . . . -179.05(12) ?
C12 C13 C14 Cl3 . . . . 1.79(19) ?
C13 C14 C15 C16 . . . . 0.3(2) ?
Cl3 C14 C15 C16 . . . . 179.90(12) ?
C14 C15 C16 C17 . . . . -1.1(2) ?
C14 C15 C16 Cl4 . . . . 178.10(11) ?
C15 C16 C17 C18 . . . . 0.9(2) ?
Cl4 C16 C17 C18 . . . . -178.22(13) ?
C14 C13 C18 C17 . . . . -0.7(2) ?
C12 C13 C18 C17 . . . . 178.45(15) ?
C16 C17 C18 C13 . . . . 0.0(2) ?

_cod_database_fobs_code 2022608