#------------------------------------------------------------------------------
#$Date: 2023-06-29 17:45:53 +0200 (Thu, 29 Jun 2023) $
#$Revision: 284692 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022788.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_2022788
loop_
_publ_author_name
'Turgunov, Kambarali K.'
'Englert, Ulli'
_publ_section_title
;
 Metal halide coordination compounds with quinazolin-4(3H)-one
;
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023004802
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cd I2 (C16 H12 N4 O2)]'
_chemical_formula_moiety         'C16 H12 Cd I2 N4 O2'
_chemical_formula_sum            'C16 H12 Cd I2 N4 O2'
_chemical_formula_weight         658.50
_chemical_name_systematic
;
Diiodidobis[quinazolin-4(3<i>H</i>)-one-\k<i>N</i>^3^]cadmium(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 118.8220(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.242(3)
_cell_length_b                   6.8450(9)
_cell_length_c                   13.3702(17)
_cell_measurement_reflns_used    7294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      3.1
_cell_volume                     1783.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13210
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    4.704
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.453
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.166
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0331P)^2^+1.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                2519
_reflns_number_total             2687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5681sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022788
_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   0.602
_shelx_estimated_absorpt_t_max   0.834
_shelx_hkl_file
;
  -4   0   0 5592.20 101.863   2
  -4   0   0 5463.76 89.7432   1
   4   0   0 5811.07 102.944   4
   4   0   0 5492.11 91.2005   3
  -6   0   0 6530.18 108.631   1
   6   0   0 6743.01 123.974   4
   6   0   0 6733.00 111.037   3
  -6   0   0 6619.48 123.504   2
   8   0   0 3000.30 61.4407   4
   8   0   0 2981.95 57.2663   3
  -8   0   0 2972.30 55.4097   1
  -8   0   0 2884.56 63.4064   2
 -10   0   0 560.820 21.8101   2
  10   0   0 597.695 19.7994   3
 -10   0   0 582.612 18.4465   1
  10   0   0 608.207 19.5292   4
  12   0   0 507.152 19.2646   3
 -12   0   0 487.279 21.7498   2
 -12   0   0 499.418 17.7872   1
  12   0   0 511.888 18.8803   4
 -14   0   0 229.136 12.2633   1
  14   0   0 228.271 13.2822   3
  14   0   0 232.590 12.9306   4
 -14   0   0 227.410 15.5668   2
 -16   0   0 610.448 28.5648   2
  16   0   0 610.057 23.7659   4
  16   0   0 645.606 25.1903   3
 -16   0   0 631.312 23.0166   1
  18   0   0 127.709 11.4578   3
 -18   0   0 134.513 10.6406   1
 -18   0   0 125.968 13.9113   2
  18   0   0 129.930 10.7532   4
  20   0   0 111.511 10.3373   4
 -20   0   0 118.532 10.1826   1
  20   0   0 115.008 11.5045   3
 -20   0   0 92.8421 16.0110   2
 -22   0   0 85.6866 16.5004   2
  22   0   0 111.676 19.5695   4
  22   0   0 99.4022 11.2300   3
  24   0   0 41.0460 9.51361   3
 -24   0   0 45.8596 13.3635   2
 -26   0   0 37.6629 10.6503   2
  26   0   0 39.7950 15.2999   3
   1  -1   0 504.354 11.8088   3
  -1  -1   0 558.829 13.9324   2
   1  -1   0 563.308 14.1453   2
   1  -1   0 534.366 10.9554   4
  -1  -1   0 563.734 13.0421   1
  -1   1   0 547.418 12.7477   1
  -1   1   0 539.951 10.9982   4
   1   1   0 547.933 13.0286   4
   3  -1   0 215.189 8.44490   2
  -3  -1   0 198.945 7.23746   1
  -3  -1   0 208.586 8.22929   2
   3  -1   0 189.151 7.56324   3
  -3   1   0 215.010 7.37449   1
   3   1   0 205.723 7.82420   4
  -5  -1   0 393.151 13.9485   2
   5  -1   0 372.057 12.9612   3
   5  -1   0 399.559 9.59580   4
  -5  -1   0 391.258 11.9415   1
   5   1   0 365.758 9.73790   3
  -5   1   0 396.950 13.6977   2
  -5   1   0 394.136 11.8376   1
   5   1   0 381.495 13.2004   4
  -7  -1   0 650.900 21.1683   2
  -7  -1   0 617.541 17.2654   1
   7  -1   0 606.767 15.5224   4
   7  -1   0 606.286 19.4909   3
  -7   1   0 610.908 20.0941   2
   7   1   0 618.659 19.3451   4
   7   1   0 569.577 15.3592   3
  -7   1   0 617.465 17.2847   1
  -9  -1   0 223.605 10.3656   1
   9  -1   0 217.240 11.7806   3
   9  -1   0 229.839 9.16364   4
  -9  -1   0 238.478 13.5674   2
   9   1   0 216.821 9.45364   3
   9   1   0 226.005 11.6277   4
  -9   1   0 225.302 12.3759   2
  -9   1   0 223.353 10.2988   1
  11  -1   0 483.468 19.7300   3
 -11  -1   0 489.326 17.4565   1
 -11  -1   0 504.445 22.3496   2
  11  -1   0 486.916 16.2878   4
 -11   1   0 518.945 17.7908   1
  11   1   0 491.001 16.7146   3
 -11   1   0 474.118 20.7377   2
  11   1   0 510.197 19.8316   4
 -13  -1   0 577.478 20.6313   1
 -13  -1   0 598.469 26.6131   2
  13  -1   0 591.707 19.9251   4
  13  -1   0 591.151 23.3602   3
 -13   1   0 591.382 25.1497   2
  13   1   0 594.438 20.4279   3
 -13   1   0 629.523 21.2677   1
  13   1   0 586.091 22.9916   4
  15  -1   0 208.477 11.5889   4
 -15  -1   0 216.124 12.6351   1
  15  -1   0 201.236 14.0249   3
 -15  -1   0 211.361 16.4961   2
  15   1   0 213.214 13.7328   4
 -15   1   0 218.032 12.5462   1
  15   1   0 193.004 11.7208   3
 -15   1   0 197.363 14.9754   2
 -17  -1   0 376.348 23.7014   2
  17  -1   0 388.605 20.9783   3
 -17  -1   0 369.861 18.1362   1
  17  -1   0 347.281 16.5532   4
  17   1   0 367.363 17.8943   3
  17   1   0 358.355 19.3846   4
 -17   1   0 385.152 18.4438   1
 -17   1   0 350.009 21.4659   2
  19  -1   0 280.030 18.6199   3
 -19  -1   0 255.834 20.3190   2
 -19  -1   0 259.809 15.7540   1
  19   1   0 263.613 15.9244   3
 -19   1   0 267.205 15.5472   1
  19   1   0 235.762 16.2114   4
 -19   1   0 274.950 20.0345   2
  21  -1   0 272.594 19.2465   3
 -21  -1   0 259.153 21.4513   2
 -21   1   0 254.272 20.2749   2
  21   1   0 269.023 16.8983   3
  21   1   0 261.600 17.7804   4
  23  -1   0 117.130 13.3408   3
 -23  -1   0 118.956 19.6216   2
 -23   1   0 108.177 17.7560   2
  23   1   0 112.009 11.8544   4
  25  -1   0 181.465 17.4356   3
 -25  -1   0 185.197 19.0366   2
 -25   1   0 182.859 19.3688   2
 -27  -1   0 75.6227 16.0781   2
  27  -1   0 78.8970 15.9188   3
 -27   1   0 79.4347 15.8492   2
   0  -2   0 989.165 25.9525   2
   0  -2   0 996.495 20.0583   3
   0   2   0 1014.40 22.7553   4
   0   2   0 1020.79 24.2997   1
   2  -2   0 2507.04 47.0084   3
  -2  -2   0 2513.07 48.9311   1
   2  -2   0 2477.40 53.4090   2
  -2  -2   0 2489.77 53.1763   2
  -2   2   0 2624.27 47.5967   4
  -2   2   0 2540.55 48.3788   1
   2   2   0 2548.84 51.9911   4
   4  -2   0 789.222 23.3812   2
   4  -2   0 761.008 21.3161   3
  -4  -2   0 803.353 21.6048   1
  -4  -2   0 765.798 22.6923   2
  -4   2   0 786.757 20.7439   1
   4   2   0 799.631 22.2691   4
  -6  -2   0 219.441 11.3961   2
  -6  -2   0 200.165 10.0003   1
   6  -2   0 224.157 11.7686   2
   6  -2   0 210.716 10.9785   3
   6   2   0 212.607 10.9161   4
  -6   2   0 215.724 9.98565   1
   8  -2   0 45.0235 5.36077   3
  -8  -2   0 46.2488 4.86105   1
  -8  -2   0 53.1897 8.34529   2
   8   2   0 47.3895 3.07810   3
  -8   2   0 47.2896 4.94769   1
   8   2   0 45.5193 5.29703   4
 -10  -2   0 3.26569 2.94307   2
 -10  -2   0 8.71582 2.89943   1
  10  -2   0 0.81130 1.55707   3
  10  -2   0 4.23005 1.07875   4
 -10   2   0 1.84088 1.52226   1
  10   2   0 1.26043 1.74463   4
  10   2   0 1.51001 0.85719   3
 -10   2   0 2.66488 2.34804   2
  12  -2   0 340.860 11.7860   4
 -12  -2   0 324.209 15.5686   1
 -12  -2   0 347.021 19.5382   2
  12  -2   0 356.650 18.2178   3
  12   2   0 351.095 17.6688   4
  12   2   0 336.962 12.5103   3
 -12   2   0 346.219 18.4273   2
 -12   2   0 359.874 15.8607   1
 -14  -2   0 1062.00 39.7500   2
  14  -2   0 1057.04 27.9581   4
 -14  -2   0 1067.18 32.8939   1
  14  -2   0 1158.17 36.9863   3
 -14   2   0 1140.78 32.5894   1
  14   2   0 1103.98 36.7874   4
 -14   2   0 1114.79 38.6249   2
  14   2   0 1110.02 28.6114   3
 -16  -2   0 1215.07 45.3926   2
  16  -2   0 1298.93 41.6652   3
 -16  -2   0 1224.04 37.3190   1
  16   2   0 1244.08 41.2173   4
 -16   2   0 1213.22 43.4095   2
 -16   2   0 1266.55 36.6989   1
  16   2   0 1230.35 32.9495   3
 -18  -2   0 1192.63 47.5005   2
 -18  -2   0 1274.80 39.6867   1
  18  -2   0 1305.52 44.1242   3
  18   2   0 1283.97 43.5552   4
 -18   2   0 1249.42 45.8187   2
 -18   2   0 1333.01 38.7809   1
 -20  -2   0 1290.67 41.2437   1
 -20  -2   0 1179.49 49.3097   2
  20  -2   0 1328.29 46.3470   3
 -20   2   0 1295.87 39.9467   1
  20   2   0 1249.90 44.5614   4
 -20   2   0 1272.92 48.1769   2
 -22  -2   0 1101.17 48.5439   2
  22  -2   0 1217.40 45.2829   3
  22   2   0 1078.44 42.5712   4
 -22   2   0 1081.28 46.0070   2
  24  -2   0 459.105 28.3339   3
 -24  -2   0 407.658 29.2389   2
 -24   2   0 450.454 29.4188   2
  24   2   0 424.433 25.7299   4
  26  -2   0 628.374 35.5374   3
 -26  -2   0 629.210 36.6261   2
 -26   2   0 624.665 35.8120   2
  26   2   0 591.834 31.1810   4
   1  -3   0 789.991 25.3845   2
  -1  -3   0 770.626 24.9950   2
   1  -3   0 719.392 18.6669   3
  -1  -3   0 727.291 16.2134   3
  -1   3   0 767.541 23.1719   1
  -1   3   0 753.191 19.3860   4
   1   3   0 757.446 21.0903   4
  -3  -3   0 1005.46 28.3925   1
  -3  -3   0 1027.58 30.4968   2
   3  -3   0 945.954 25.2787   3
   3  -3   0 1018.42 30.4084   2
   3   3   0 973.577 27.4737   4
  -3   3   0 1056.68 22.3476   4
  -3   3   0 991.148 27.4543   1
  -5  -3   0 632.998 23.5089   2
   5  -3   0 644.494 21.2870   3
   5  -3   0 667.895 24.1439   2
  -5  -3   0 664.759 22.5325   1
   5   3   0 626.137 21.8881   4
  -5   3   0 648.737 21.0001   1
  -7  -3   0 227.046 13.5339   2
   7  -3   0 226.970 13.8195   2
   7  -3   0 218.304 12.6195   3
  -7  -3   0 225.534 12.6804   1
  -7   3   0 228.395 12.0823   1
   7   3   0 229.325 12.8504   4
   9  -3   0 193.519 13.2124   2
  -9  -3   0 177.029 12.6318   2
   9  -3   0 163.759 11.7248   3
  -9  -3   0 182.434 11.7781   1
   9   3   0 162.615 11.6641   4
  -9   3   0 185.732 11.2214   1
 -11  -3   0 67.0051 7.25790   1
  11  -3   0 67.2514 7.98110   3
 -11  -3   0 86.1476 9.44555   2
 -11   3   0 62.8746 7.80653   2
  11   3   0 62.6081 7.60705   4
 -11   3   0 71.2444 7.30013   1
  13  -3   0 0.93474 2.30744   3
 -13  -3   0 4.60583 2.97561   1
 -13  -3   0 1.11040 2.87739   2
  13   3   0 3.17993 3.09152   4
 -13   3   0 4.96159 3.41927   1
 -13   3   0 1.95247 2.59693   2
 -15  -3   0 13.3060 4.74715   1
 -15  -3   0 6.88087 4.80070   2
  15  -3   0 5.42038 4.34623   3
  15   3   0 18.1358 6.50912   4
 -15   3   0 6.47804 3.98814   2
 -15   3   0 16.1376 5.25061   1
 -17  -3   0 -0.8254 2.17321   1
  17  -3   0 3.02418 3.76210   3
 -17  -3   0 0.63110 2.89371   2
 -17   3   0 0.33320 2.49427   2
 -17   3   0 0.87463 2.66891   1
  17   3   0 0.95200 2.49559   4
 -19  -3   0 26.2052 8.48921   2
 -19  -3   0 18.0263 5.58040   1
  19  -3   0 26.8326 8.59122   3
  19   3   0 20.6491 6.95136   4
 -19   3   0 24.7768 8.07410   2
 -19   3   0 25.9567 6.70813   1
 -21  -3   0 12.8015 6.90134   2
  21  -3   0 14.4002 6.28854   3
 -21   3   0 17.8892 7.57413   2
  21   3   0 13.6767 6.45037   4
 -23  -3   0 24.2259 8.92779   2
  23  -3   0 31.4061 10.6532   3
  23   3   0 27.8784 8.94504   4
 -23   3   0 26.6859 9.15172   2
  25  -3   0 9.61291 7.15161   3
 -25  -3   0 1.93484 4.24650   2
 -25   3   0 2.54796 3.90741   2
  25   3   0 3.09466 3.62075   4
   0  -4   0 601.229 16.6500   3
   0  -4   0 609.558 25.0024   2
   0   4   0 657.819 19.9245   4
   0   4   0 627.679 23.4943   1
   2  -4   0 2111.81 55.7146   2
   2  -4   0 2122.41 44.7338   3
  -2  -4   0 2138.94 55.8356   2
   2   4   0 2112.47 49.9378   4
  -2   4   0 2217.84 46.1169   4
  -2   4   0 2157.37 50.8300   1
  -4  -4   0 1829.57 46.8765   1
   4  -4   0 1686.28 40.8384   3
  -4  -4   0 1737.74 48.9990   2
   4  -4   0 1730.03 48.9921   2
  -4   4   0 1872.89 36.9980   4
   4   4   0 1762.41 45.0725   4
  -4   4   0 1751.13 44.1508   1
   6  -4   0 647.398 23.2619   3
  -6  -4   0 652.391 26.9392   2
   6  -4   0 666.649 27.1163   2
  -6  -4   0 648.808 25.4021   1
   6   4   0 672.633 24.7415   4
  -6   4   0 632.737 23.6101   1
  -8  -4   0 478.640 21.8933   1
   8  -4   0 456.898 20.4534   3
  -8  -4   0 470.527 23.3839   2
   8  -4   0 468.734 23.1706   2
  -8   4   0 481.827 20.5156   1
   8   4   0 467.786 21.5444   4
 -10  -4   0 6.35694 3.56406   2
 -10  -4   0 8.41926 3.90698   1
  10  -4   0 15.2577 5.90316   2
  10  -4   0 15.3533 5.94685   3
  10   4   0 9.02622 4.56907   4
 -10   4   0 4.64259 3.18060   1
 -12  -4   0 25.7912 6.90716   1
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   3  -3   1 556.481 21.3905   2
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   5  -3   1 1763.71 47.2463   2
   5  -3   1 1778.32 41.6749   3
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   5   3   1 1790.39 45.1463   4
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   7  -3   1 2057.47 53.7959   2
   7  -3   1 1989.71 47.9386   3
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   7   3   1 1972.96 51.1686   4
  -7   3  -1 1985.19 45.1715   1
   9  -3   1 2766.84 62.9397   3
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   9   3   1 2666.14 66.4492   4
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  15  -3   1 1934.18 55.8585   3
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 -15  -3  -1 1892.04 50.3101   1
  15   3   1 1909.38 56.8554   4
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   7  -5  -5 518.348 25.7284   2
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  -7   5   5 499.565 19.7296   4
  -7   5   5 504.374 24.4024   1
   7   5  -5 504.180 21.3582   4
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  -3   5   5 1464.30 39.1091   4
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   3   5  -5 1432.11 38.6133   4
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   1   5   5 2398.59 61.1218   1
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   9   5   5 800.838 35.7924   4
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   0   0   0    0.00    0.00   0
 _exptl_absorpt_process_details
)
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
)
 _exptl_absorpt_correction_type   multi-scan
 _exptl_absorpt_correction_T_max  0.7461
 _exptl_absorpt_correction_T_min  0.5444
 _exptl_special_details
)
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71083   22.354    6.878   13.432   89.996  118.831   90.001
)
;
_shelx_hkl_checksum              60575
_shelx_res_file
;
TITL 3 re-integrated minor diso
    3.res
    created by SHELXL-2019/2 at 11:27:53 on 13-Feb-2023
CELL  0.71073   22.2420    6.8450   13.3702    90.000   118.822    90.000
ZERR     4    0.0029    0.0009    0.0017    0.0000    0.0016    0.0000
LATT   7
SYMM             - X ,              Y ,    0.50000 - Z
SFAC  C  H  CD I  N  O
UNIT    64   48   4   8  16   8
OMIT -2
TEMP   -173.
SIZE      0.12     0.10     0.04
ACTA
PLAN  -10
BOND $H
CONF
HTAB
L.S.     10
EADP Cd1 Cd2
EQIV $1 x, y-1, z
SADI 0.01 Cd1 N3 Cd2 C2
SADI 0.01 Cd1 I1 Cd2 I1_$1
WGHT    0.033100    1.700000
FVAR       0.18796   0.96825
I1    4   -0.022844    0.270113    0.062051    11.00000    0.01805    0.01668 =
         0.01536    0.00158    0.00642   -0.00240
PART 1
CD1   3    0.000000    0.060091    0.250000    20.50000    0.01073    0.00997 =
         0.01466    0.00000    0.00539    0.00000
PART 2
CD2   3    0.000000   -0.553449    0.250000   -20.50000    0.01073    0.00997 =
         0.01466    0.00000    0.00539    0.00000
PART 0
O1    6   -0.150467    0.134137    0.167507    11.00000    0.02095    0.01239 =
         0.02460   -0.00082    0.01124   -0.00192
N1    5   -0.143858   -0.447683    0.202351    11.00000    0.01733    0.00992 =
         0.02137    0.00228    0.01076    0.00127
H1A   2   -0.140043   -0.582600    0.200411    11.00000   -1.20000
C2    1   -0.088800   -0.339742    0.226789    11.00000    0.01285    0.01681 =
         0.01940    0.00289    0.00797    0.00357
AFIX  43
H2A   2   -0.046045   -0.405307    0.254856    11.00000   -1.20000
AFIX   0
N3    5   -0.089096   -0.148247    0.214969    11.00000    0.01151    0.01467 =
         0.01416    0.00058    0.00597   -0.00052
C4    1   -0.150691   -0.045222    0.174726    11.00000    0.01511    0.01023 =
         0.01051   -0.00123    0.00671   -0.00067
C4A   1   -0.212835   -0.158721    0.142938    11.00000    0.01336    0.01238 =
         0.01046   -0.00113    0.00594    0.00014
C5    1   -0.277769   -0.070183    0.097582    11.00000    0.01664    0.01560 =
         0.01544    0.00006    0.00718    0.00204
AFIX  43
H5A   2   -0.282158    0.066631    0.083981    11.00000   -1.20000
AFIX   0
C6    1   -0.335421   -0.181272    0.072587    11.00000    0.01239    0.02889 =
         0.01396   -0.00187    0.00546    0.00163
AFIX  43
H6A   2   -0.379070   -0.120238    0.042601    11.00000   -1.20000
AFIX   0
C7    1   -0.329458   -0.383616    0.091472    11.00000    0.01650    0.02589 =
         0.01594   -0.00280    0.00872   -0.00657
AFIX  43
H7A   2   -0.369040   -0.458717    0.075289    11.00000   -1.20000
AFIX   0
C8    1   -0.266448   -0.474431    0.133426    11.00000    0.02124    0.01563 =
         0.01674   -0.00259    0.01082   -0.00496
AFIX  43
H8A   2   -0.262633   -0.611862    0.144689    11.00000   -1.20000
AFIX   0
C8A   1   -0.208233   -0.361607    0.159180    11.00000    0.01457    0.01364 =
         0.01106   -0.00045    0.00613   -0.00093
HKLF 4
REM  3 re-integrated minor diso
REM wR2 = 0.0629, GooF = S = 1.123, Restrained GooF = 1.156 for all data
REM R1 = 0.0263 for 2519 Fo > 4sig(Fo) and 0.0283 for all 2687 data
REM 119 parameters refined using 2 restraints
END
WGHT      0.0331      1.7122
REM Instructions for potential hydrogen bonds
HTAB N1 O1_$1
EQIV $2 -x, y-1, -z+1/2
HTAB C2 I1_$2
REM Highest difference peak  3.166,  deepest hole -0.495,  1-sigma level  0.155
Q1    1  -0.0248  0.1622  0.0647  11.00000  0.05    3.17
Q2    1  -0.0526  0.2770  0.0550  11.00000  0.05    1.15
Q3    1   0.0000  0.1502  0.2500  10.50000  0.05    0.93
Q4    1   0.0351  0.0573  0.2574  11.00000  0.05    0.89
Q5    1  -0.0219  0.4136  0.0613  11.00000  0.05    0.80
Q6    1   0.0000 -0.0589  0.2500  10.50000  0.05    0.78
Q7    1  -0.3318 -0.2850  0.0844  11.00000  0.05    0.75
Q8    1   0.0122  0.2661  0.0670  11.00000  0.05    0.72
Q9    1  -0.2113 -0.2667  0.1486  11.00000  0.05    0.65
Q10   1  -0.3082 -0.1393  0.0923  11.00000  0.05    0.61
;
_shelx_res_checksum              14143
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
I I1 -0.02284(2) 0.27011(3) 0.06205(2) 0.01738(7) Uani d 1 . .
Cd Cd1 0.000000 0.06009(4) 0.250000 0.01209(8) Uani d 0.9682(8) A 1
Cd Cd2 0.000000 -0.5534(10) 0.250000 0.01209(8) Uani d 0.0318(8) A 2
O O1 -0.15047(11) 0.1341(3) 0.16751(18) 0.0192(4) Uani d 1 . .
N N1 -0.14386(12) -0.4477(3) 0.2024(2) 0.0156(5) Uani d 1 . .
H H1A -0.1400(18) -0.583(5) 0.200(3) 0.019 Uiso d 1 . .
C C2 -0.08880(14) -0.3397(4) 0.2268(2) 0.0163(5) Uani d 1 . .
H H2A -0.046045 -0.405307 0.254856 0.020 Uiso calc 1 A 2
N N3 -0.08910(11) -0.1482(3) 0.21497(19) 0.0135(4) Uani d 1 . .
C C4 -0.15069(13) -0.0452(4) 0.1747(2) 0.0117(5) Uani d 1 . .
C C4A -0.21284(13) -0.1587(4) 0.1429(2) 0.0120(5) Uani d 1 . .
C C5 -0.27777(14) -0.0702(4) 0.0976(2) 0.0161(5) Uani d 1 . .
H H5A -0.282158 0.066631 0.083981 0.019 Uiso calc 1 . .
C C6 -0.33542(15) -0.1813(5) 0.0726(2) 0.0188(6) Uani d 1 . .
H H6A -0.379070 -0.120238 0.042601 0.023 Uiso calc 1 . .
C C7 -0.32946(15) -0.3836(5) 0.0915(2) 0.0191(6) Uani d 1 . .
H H7A -0.369040 -0.458717 0.075289 0.023 Uiso calc 1 . .
C C8 -0.26645(15) -0.4744(4) 0.1334(2) 0.0172(5) Uani d 1 . .
H H8A -0.262633 -0.611862 0.144689 0.021 Uiso calc 1 . .
C C8A -0.20823(13) -0.3616(4) 0.1592(2) 0.0131(5) 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
I1 0.01805(11) 0.01668(11) 0.01536(10) -0.00240(6) 0.00642(8) 0.00158(6)
Cd1 0.01073(13) 0.00997(13) 0.01466(14) 0.000 0.00539(11) 0.000
Cd2 0.01073(13) 0.00997(13) 0.01466(14) 0.000 0.00539(11) 0.000
O1 0.0209(10) 0.0124(10) 0.0246(11) -0.0019(8) 0.0112(9) -0.0008(8)
N1 0.0173(11) 0.0099(11) 0.0214(12) 0.0013(8) 0.0108(10) 0.0023(9)
C2 0.0129(12) 0.0168(13) 0.0194(13) 0.0036(10) 0.0080(11) 0.0029(11)
N3 0.0115(10) 0.0147(11) 0.0142(10) -0.0005(8) 0.0060(9) 0.0006(9)
C4 0.0151(12) 0.0102(12) 0.0105(11) -0.0007(9) 0.0067(10) -0.0012(9)
C4A 0.0134(12) 0.0124(12) 0.0105(11) 0.0001(9) 0.0059(10) -0.0011(9)
C5 0.0166(12) 0.0156(13) 0.0154(13) 0.0020(10) 0.0072(11) 0.0001(10)
C6 0.0124(12) 0.0289(16) 0.0140(13) 0.0016(11) 0.0055(10) -0.0019(11)
C7 0.0165(13) 0.0259(15) 0.0159(13) -0.0066(11) 0.0087(11) -0.0028(11)
C8 0.0212(14) 0.0156(13) 0.0167(13) -0.0050(11) 0.0108(11) -0.0026(10)
C8A 0.0146(12) 0.0136(13) 0.0111(11) -0.0009(10) 0.0061(10) -0.0005(9)
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N3 Cd1 N3 2 . 103.32(12) ?
N3 Cd1 I1 2 . 105.94(6) ?
N3 Cd1 I1 . . 112.37(6) ?
N3 Cd1 I1 2 2 112.37(6) ?
N3 Cd1 I1 . 2 105.94(6) ?
I1 Cd1 I1 . 2 116.237(16) ?
C2 Cd2 C2 2 . 103.2(3) ?
C2 Cd2 I1 2 1_545 100.14(7) ?
C2 Cd2 I1 . 1_545 113.53(8) ?
C2 Cd2 I1 2 2_545 113.53(8) ?
C2 Cd2 I1 . 2_545 100.14(7) ?
I1 Cd2 I1 1_545 2_545 124.8(3) ?
C2 Cd2 H2A . 2 97.1(4) ?
I1 Cd2 H2A 1_545 2 95.37(11) ?
I1 Cd2 H2A 2_545 2 123.21(12) ?
C2 N1 C8A . . 120.6(2) ?
C2 N1 H1A . . 118(2) ?
C8A N1 H1A . . 120(2) ?
N3 C2 N1 . . 124.9(2) ?
N3 C2 Cd2 . . 126.0(2) ?
N1 C2 Cd2 . . 107.6(2) ?
N3 C2 H2A . . 117.6 ?
N1 C2 H2A . . 117.6 ?
C2 N3 C4 . . 119.6(2) ?
C2 N3 Cd1 . . 129.61(17) ?
C4 N3 Cd1 . . 110.74(17) ?
O1 C4 N3 . . 119.5(2) ?
O1 C4 C4A . . 123.2(2) ?
N3 C4 C4A . . 117.3(2) ?
C8A C4A C5 . . 118.5(2) ?
C8A C4A C4 . . 119.6(2) ?
C5 C4A C4 . . 121.9(2) ?
C6 C5 C4A . . 120.4(3) ?
C6 C5 H5A . . 119.8 ?
C4A C5 H5A . . 119.8 ?
C5 C6 C7 . . 120.1(3) ?
C5 C6 H6A . . 119.9 ?
C7 C6 H6A . . 119.9 ?
C8 C7 C6 . . 120.5(3) ?
C8 C7 H7A . . 119.8 ?
C6 C7 H7A . . 119.8 ?
C7 C8 C8A . . 119.2(3) ?
C7 C8 H8A . . 120.4 ?
C8A C8 H8A . . 120.4 ?
N1 C8A C8 . . 120.9(3) ?
N1 C8A C4A . . 117.9(2) ?
C8 C8A C4A . . 121.2(2) ?
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
I1 Cd2 1_565 2.608(3) ?
I1 Cd1 . 2.7219(4) ?
Cd1 N3 2 2.299(2) ?
Cd1 N3 . 2.299(2) ?
Cd2 C2 2 2.355(5) ?
Cd2 C2 . 2.355(5) ?
O1 C4 . 1.232(3) ?
N1 C2 . 1.329(4) ?
N1 C8A . 1.391(4) ?
N1 H1A . 0.93(4) ?
C2 N3 . 1.320(4) ?
C2 H2A . 0.9500 ?
N3 C4 . 1.397(3) ?
C4 C4A . 1.459(4) ?
C4A C8A . 1.402(4) ?
C4A C5 . 1.406(4) ?
C5 C6 . 1.386(4) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.403(5) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.381(4) ?
C7 H7A . 0.9500 ?
C8 C8A . 1.401(4) ?
C8 H8A . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O1 1_545 0.93(3) 1.97(3) 2.893(3) 168(4) y
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
C8A N1 C2 N3 . . . . 1.1(4) ?
C8A N1 C2 Cd2 . . . . -165.5(2) ?
N1 C2 N3 C4 . . . . 0.4(4) ?
Cd2 C2 N3 C4 . . . . 164.55(19) ?
N1 C2 N3 Cd1 . . . . -179.0(2) ?
C2 N3 C4 O1 . . . . 177.5(2) ?
Cd1 N3 C4 O1 . . . . -3.0(3) ?
C2 N3 C4 C4A . . . . -2.6(4) ?
Cd1 N3 C4 C4A . . . . 176.94(17) ?
O1 C4 C4A C8A . . . . -176.8(2) ?
N3 C4 C4A C8A . . . . 3.3(3) ?
O1 C4 C4A C5 . . . . 2.3(4) ?
N3 C4 C4A C5 . . . . -177.6(2) ?
C8A C4A C5 C6 . . . . 1.7(4) ?
C4 C4A C5 C6 . . . . -177.4(3) ?
C4A C5 C6 C7 . . . . -0.6(4) ?
C5 C6 C7 C8 . . . . -1.0(4) ?
C6 C7 C8 C8A . . . . 1.3(4) ?
C2 N1 C8A C8 . . . . -179.9(3) ?
C2 N1 C8A C4A . . . . -0.2(4) ?
C7 C8 C8A N1 . . . . 179.5(3) ?
C7 C8 C8A C4A . . . . -0.1(4) ?
C5 C4A C8A N1 . . . . 179.0(2) ?
C4 C4A C8A N1 . . . . -1.9(4) ?
C5 C4A C8A C8 . . . . -1.4(4) ?
C4 C4A C8A C8 . . . . 177.7(2) ?

_cod_database_fobs_code 2022788