#------------------------------------------------------------------------------
#$Date: 2017-11-18 08:27:06 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548116.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_1548116
loop_
_publ_author_name
'Dakovi\'c, Marijana'
'Soldin, \<Zeljka'
'Kukovec, Boris-Marko'
'Kodrin, Ivan'
'Aaker\"oy, Christer B.'
'Baus, Nea'
'Rinkovec, Tamara'
_publ_section_title
;
 Building inorganic supramolecular architectures using principles adopted
 from the organic solid state
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252517015494
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C8 H8 Cd I2 N4 O2'
_chemical_formula_weight         558.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.307(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0953(3)
_cell_length_b                   7.8089(6)
_cell_length_c                   21.7078(13)
_cell_measurement_reflns_used    1161
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.4630
_cell_measurement_theta_min      5.5390
_cell_volume                     693.65(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with Sapphire 3 CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2578
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.973
_diffrn_reflns_theta_min         4.576
_exptl_absorpt_coefficient_mu    6.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.589
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1480
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+13.7038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1368
_reflns_number_total             1480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lq5009.cif
_cod_data_source_block           6
_cod_database_code               1548116
_shelx_shelxl_version_number     2014/7
_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_res_file
;

    shelxl.res created by SHELXL-2014/7


TITL NT6
CELL  0.71073   4.0953   7.8089  21.7078   90.000   92.307   90.000
ZERR     2.00   0.0003   0.0006   0.0013    0.000    0.006    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C  H  CD   I    N    O
UNIT  16   16   2    4    8    4
MERG   2
OMIT    -1.00  54.00
OMIT 1   2   0
OMIT 1   2   2
OMIT -1   3   2
OMIT 1   1   4
OMIT -1   2   2
OMIT 2   0   0
OMIT -1   1   4
OMIT 1   2   4
TWIN -1 0 -0.001 0 -1 0 0.4 0 1
FMAP   2
PLAN   20
ACTA
HTAB
BOND   $H
CONF
L.S.  10
TEMP   -73.00
DFIX 0.88 N2 H21
EQIV $1 -x+2, y+1/2, -z+3/2
HTAB N2 O1_$1
EQIV $2 -x+2, -y+1, -z+1
HTAB C1 I1_$2
WGHT    0.061600   13.703800
BASF   0.09240
FVAR       4.43175
CD1   3    0.500000    0.500000    0.500000    10.50000    0.02100    0.02076 =
         0.02161    0.00202   -0.00270    0.00034
I1    4    0.970302    0.260564    0.453915    11.00000    0.02021    0.02094 =
         0.03222   -0.00497   -0.00265   -0.00115
N1    5    0.542357    0.344556    0.596933    11.00000    0.03206    0.02373 =
         0.02324    0.00217   -0.00700    0.00060
N2    5    0.778229    0.330485    0.695312    11.00000    0.04709    0.03476 =
         0.01696   -0.00154   -0.00653    0.00046
H21   2    0.898474    0.398107    0.719451    11.00000   -1.20000
O1    6    0.855938    0.085654    0.749144    11.00000    0.09102    0.05632 =
         0.03002    0.01046   -0.02028    0.01784
C1    1    0.676441    0.415887    0.645204    11.00000    0.04925    0.02479 =
         0.02146   -0.00273    0.00130    0.00059
AFIX  43
H1    2    0.704061    0.536672    0.644913    11.00000   -1.20000
AFIX   0
C2    1    0.747970    0.154708    0.702094    11.00000    0.04323    0.03846 =
         0.02530   -0.00303   -0.00176    0.01036
C3    1    0.586199    0.076976    0.649819    11.00000    0.05322    0.02457 =
         0.02769    0.00240   -0.00442   -0.00004
AFIX  43
H3    2    0.543473   -0.042599    0.649818    11.00000   -1.20000
AFIX   0
C4    1    0.493844    0.172326    0.600499    11.00000    0.04145    0.02274 =
         0.02807   -0.00257   -0.00509   -0.00219
AFIX  43
H4    2    0.388931    0.116383    0.566249    11.00000   -1.20000

AFIX   0
HKLF 4

REM  NT6
REM R1 =  0.0501 for    1368 Fo > 4sig(Fo)  and  0.0556 for all    1480 data
REM     83 parameters refined using      1 restraints

END

WGHT      0.0650     13.2008

REM Instructions for potential hydrogen bonds
HTAB N2 O1_$1
HTAB C1 I1_$2
EQIV $3 x-1, y, z
HTAB C4 I1_$3
EQIV $4 -x+1, -y, -z+1
HTAB C4 I1_$4

REM Highest difference peak  3.589,  deepest hole -1.375,  1-sigma level  0.325
Q1    1   0.0000  0.5000  0.5000  10.50000  0.05    3.59
Q2    1   0.4910  0.2641  0.4519  11.00000  0.05    2.89
Q3    1   0.0004  0.1748  0.5420  11.00000  0.05    1.13
Q4    1   1.0033  0.3724  0.4581  11.00000  0.05    1.07
Q5    1   0.5113  0.4998  0.4536  11.00000  0.05    1.05
Q6    1   1.0237  0.3227  0.5444  11.00000  0.05    1.03
Q7    1   0.9830  0.2646  0.4920  11.00000  0.05    0.99
Q8    1   0.2260 -0.0151  0.4952  11.00000  0.05    0.94
Q9    1   1.0038  0.2655  0.4060  11.00000  0.05    0.93
Q10   1   0.5228 -0.0320  0.5894  11.00000  0.05    0.92
Q11   1   0.5113  0.5882  0.4981  11.00000  0.05    0.86
Q12   1   1.0045  0.1542  0.4497  11.00000  0.05    0.82
Q13   1   0.5182  0.1200  0.5584  11.00000  0.05    0.81
Q14   1   0.5167 -0.0352  0.5500  11.00000  0.05    0.76
Q15   1   0.4891  0.5966  0.6338  11.00000  0.05    0.75
Q16   1   1.0560  0.1111  0.6494  11.00000  0.05    0.69
Q17   1   1.1125  0.3611  0.4187  11.00000  0.05    0.68
Q18   1   0.9491 -0.0793  0.6199  11.00000  0.05    0.66
Q19   1   0.9895  0.0699  0.6736  11.00000  0.05    0.66
Q20   1   0.4561  0.0591  0.5252  11.00000  0.05    0.66
;
_shelx_res_checksum              51925
_shelx_hkl_file
;
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   2   2   8 316200. 6956.04   1
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   2   2   9 65104.6 3339.77   1
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   2   2  10 392597. 8394.97   1
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   2   2  11 52123.2 3254.34   1
   2  -2  11 55477.5 3081.05   1
   2   2  12 220065. 6715.64   1
   2  -2  12 231496. 6387.48   1
   2   2  13 36711.5 2903.53   1
   2  -2  13 48150.9 3031.43   1
   2  -2  14 88024.7 4149.18   1
   2   2  14 88842.5 4507.82   1
   2   2  15 14074.1 1934.91   1
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   2  -2  16 4091.68 950.777   1
   2   2  16 2961.74 878.420   1
   2  -2  17 1136.10 524.578   1
   2   2  17 505.235 404.548   1
   2   2  18 4381.90 1110.65   1
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   2   2  19 228.360 277.084   1
   2  -2  19 580.153 405.568   1
   2  -2  20 13287.7 1873.37   1
   2   2  20 13592.8 2028.08   1
   2   2  21 1026.24 667.865   1
   2  -2  21 1409.85 675.246   1
   2   2  22 11569.7 1942.52   1
   2  -2  22 8768.98 1569.48   1
   2   2  23 1032.97 611.665   1
   2  -2  23 790.537 521.224   1
   2  -2  24 598.040 434.742   1
   2  -2  25 518.422 404.918   1
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   2   3  -8 160952. 3701.64   2
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   2   3  -7 100022. 2685.53   2
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   2   3  -6 148078. 2951.42   2
   2   3  -5 61877.5 1678.29   2
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   2   3  -4 182829. 2371.65   2
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   2   4  11 8362.96 1092.57   2
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   2   4  14 9957.13 1336.35   2
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   2   4  16 56564.9 3392.74   2
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   2   5  -5 81388.8 2325.32   2
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   2   5  -4 103934. 2444.68   2
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   2   5  13 21264.8 1937.48   2
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   2   5  17 47069.6 3267.73   2
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   3   0  15 1817.43 862.369   1
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   3   1  -6 151741. 2767.00   2
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   3   1   2 222314. 5267.47   1
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   3   1   9 53263.4 3217.03   1
   3  -1  10 20076.9 2035.58   1
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   3   1  12 33884.0 2818.15   1
   3  -1  13 17836.8 2082.65   1
   3   1  13 17673.1 2086.10   1
   3  -1  14 99404.1 5019.11   1
   3   1  14 93214.9 4901.45   1
   3  -1  15 18287.1 2260.28   1
   3   1  15 17236.5 2240.75   1
   3  -1  16 74172.7 4547.19   1
   3   1  16 70916.8 4537.00   1
   3  -1  17 18207.5 2366.36   1
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   3  -1  18 13410.7 2045.06   1
   3   1  18 14444.7 2165.05   1
   3  -1  19 9036.04 1725.19   1
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   3   1  20 226.113 363.356   1
   3  -1  20 645.554 473.915   1
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   3   2   1 4024.54 938.731   1
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   3   2   2 108667. 3594.91   1
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   3   2   3 8717.48 1217.37   1
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   3   2   4 36048.6 2263.00   1
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   3   2   5 1436.28 592.513   1
   3   2   6 11393.9 1350.83   1
   3   2   7 376.168 310.435   1
   3   2   8 36450.1 2614.10   1
   3   2   9 1147.95 521.717   1
   3  -2  10 39842.9 2891.76   1
   3   2  10 39215.1 2908.89   1
   3   2  11 641.553 480.511   1
   3  -2  11 81.1906 518.305   1
   3   2  12 1684.93 650.795   1
   3  -2  12 2103.74 682.248   1
   3   2  13 4213.33 1077.90   1
   3  -2  13 4010.71 1036.63   1
   3  -2  14 11517.4 1714.14   1
   3   2  14 12851.1 1846.06   1
   3   2  15 1070.61 579.436   1
   3  -2  15 1423.00 612.305   1
   3  -2  16 53240.6 3801.78   1
   3   2  16 54755.1 4029.42   1
   3   2  17 1405.08 752.842   1
   3  -2  17 1200.15 582.367   1
   3   2  18 94794.7 5574.87   1
   3  -2  18 100178. 5423.94   1
   3   2  19 1271.24 894.185   1
   3  -2  19 1890.61 862.763   1
   3   2  20 77874.2 5293.19   1
   3  -2  20 79477.5 5054.67   1
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  -3   3  10 49114.9 3484.16   3
  -3   3   9 16333.8 1600.42   2
  -3   3   9 14916.1 1933.60   3
  -3   3   8 126771. 4260.89   2
  -3   3   8 127317. 5521.60   3
  -3   3   7 45632.1 2502.53   2
  -3   3   7 40415.7 3072.30   3
  -3   3   6 101459. 3641.41   2
  -3   3   6 106246. 4941.70   3
  -3   3   5 59347.1 2901.11   2
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  -3   3   4 40957.9 2270.45   2
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   3   3   0 37241.2 1908.07   1
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   3   3   1 52219.7 2389.95   1
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   3   3   2 152885. 4300.89   1
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   3   3   3 44435.8 2428.18   1
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   3   3   4 145235. 4546.49   1
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   3   3   5 14645.7 1526.51   1
   3   3   6 74875.5 3585.09   1
   3   3   7 8909.18 1335.49   1
   3   3   8 9730.26 1391.19   1
   3   3   9 7564.74 1289.12   1
   3   3  10 5037.77 1044.38   1
   3   3  11 11377.1 1658.06   1
   3   3  12 60007.3 3886.46   1
   3   3  13 16456.8 2109.57   1
   3   3  14 63747.5 4268.94   1
   3   3  15 22048.7 2593.84   1
   3   3  16 33632.4 3277.95   1
   3  -3  16 37022.6 3231.92   1
   3   3  17 18462.1 2492.36   1
   3  -3  17 25137.3 2723.17   1
   3   3  18 11236.3 1970.27   1
   3  -3  18 11379.8 1902.66   1
   3   3  19 19162.6 2657.12   1
   3  -3  19 20279.1 2528.30   1
   3  -3  20 767.445 586.469   1
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  -3   4  13 17689.4 1905.08   2
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   3   4  -1 615.329 213.044   1
   3   4   0 25509.6 1554.11   1
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   3   4   1 15895.6 1330.48   1
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   3   4   2 810.472 334.606   1
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   3   4   3 4739.94 821.729   1
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   3   4   4 51450.9 2798.51   1
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   3   4   5 5098.31 924.010   1
   3   4   6 139120. 4974.94   1
   3   4   7 3170.44 885.780   1
   3   4   8 194996. 6355.56   1
   3   4   9 1979.56 801.460   1
   3   4  10 153009. 6064.95   1
   3   4  11 7772.40 1489.84   1
   3   4  12 70278.0 4328.41   1
   3   4  13 4568.28 1258.51   1
   3   4  14 28710.0 2909.56   1
   3   4  15 4491.00 1214.20   1
   3   4  16 411.176 221.328   1
   3   4  17 418.115 257.398   1
   3   4  18 4543.80 1258.04   1
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  -3   5   5 19336.9 1913.50   2
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   3   5   3 14453.6 1436.56   1
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   3   5   4 91048.2 3784.25   1
   3   5   5 45277.0 2810.83   1
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   3   5   6 66750.4 3581.14   1
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   3   5   7 60355.7 3539.21   1
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   3   5   8 5692.66 1136.06   1
   3   5   9 34815.2 2854.75   1
   3   5  10 4783.22 1095.17   1
   3   5  11 27832.1 2712.34   1
   3   5  12 42208.6 3449.77   1
   3   5  13 11262.3 1856.66   1
   3   5  14 35477.7 3334.61   1
   3   5  15 3830.07 1164.82   1
   3   5  16 25263.0 2945.99   1
   3   5  17 975.789 664.905   1
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  -3   6  13 428.532 391.498   2
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  -3   6   6 37636.1 2804.31   2
  -3   6   5 6445.37 1135.30   2
  -3   6   4 105741. 4600.42   2
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   3   6   8 9012.87 1443.64   1
  -3   6  -8 14892.9 1889.68   2
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   3   6   9 440.781 242.221   1
   3   6  10 5446.39 1200.26   1
   3   6  11 4578.70 1140.05   1
   3   6  12 891.053 535.549   1
   3   6  13 6383.36 1432.40   1
   3   6  14 1561.51 693.574   1
   3   6  15 3812.51 1153.29   1
   3   6  16 16224.1 2444.52   1
  -3   7  11 336.754 343.197   2
  -3   7  10 15774.6 1983.27   2
  -3   7   9 3011.81 909.040   2
  -3   7   8 41354.3 3155.11   2
  -3   7   7 12114.8 1724.53   2
  -3   7   6 33684.5 2845.56   2
  -3   7   5 27491.0 2635.57   2
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  -3   7  -4 60089.5 3874.64   2
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  -3   7  -9 2472.25 820.908   2
  -3   7 -10 1086.00 536.178   2
  -4   0  19 466.853 319.142   3
  -4   0  18 731.379 453.382   3
  -4   0  17-167.504 437.651   3
  -4   0  16 1325.18 532.515   3
  -4   0  15-233.051 487.547   3
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  -4   0  13 63.2249 258.875   3
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  -4   0  11-313.839 500.499   3
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  -4   0   8 6300.66 1321.84   3
  -4   0   7 229.110 351.227   3
  -4   0   6 80356.5 4648.25   3
  -4   0   5 531.842 567.924   3
  -4   0   4 167649. 6598.68   3
  -4   0   3 1479.61 880.877   3
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  -4   0  -5 80.8461 112.049   3
  -4   0  -6 16329.6 1731.75   3
  -4   0  -7 187.073 223.453   3
  -4   0  -8 28781.3 2219.17   3
   4   0   9 183.989 335.161   1
   4   0  10 3525.17 1025.32   1
   4   0  11 175.608 300.925   1
   4   0  12 2054.05 906.822   1
   4   0  13-158.533 188.938   1
   4   0  14 12030.9 1938.02   1
   4   0  15 330.752 322.567   1
   4   0  16 47859.1 4013.22   1
  -4  -1  18 19640.9 2621.68   3
  -4   1  18 20941.1 2690.98   3
  -4   1  17 6742.26 1506.98   3
  -4   1  16 16522.5 2378.71   3
  -4   1  15 5468.43 1298.01   3
  -4   1  14 1972.29 849.100   3
  -4   1  13 11289.7 1881.61   3
  -4   1  12 6143.52 1431.34   3
  -4   1  11 12206.6 1913.30   3
  -4   1  10 55138.3 4025.97   3
  -4   1   9 7634.34 1545.09   3
  -4   1   8 88669.1 5047.50   3
  -4   1   7 17531.6 2234.42   3
  -4   1   6 56641.2 3924.54   3
  -4   1   5 25711.5 2630.05   3
  -4   1   4 17169.4 2149.91   3
  -4   1   3 25526.9 2546.21   3
  -4   1   2 7504.42 1421.67   3
  -4   1   1 21059.4 2255.28   3
  -4   1   0 41401.5 3107.58   3
  -4   1  -1 25428.1 2401.03   3
  -4   1  -2 82803.3 4263.48   3
  -4   1  -3 18977.8 2037.16   3
  -4   1  -4 96533.9 4491.43   3
  -4   1  -5 12330.0 1587.32   3
  -4  -1  -6 37116.1 2676.63   3
  -4   1  -6 36879.2 2672.51   3
   4   1   7 15161.0 1855.91   1
  -4  -1  -7 12840.7 1528.57   3
  -4   1  -7 14412.0 1638.18   3
  -4  -1  -8 4393.43 927.094   3
  -4   1  -8 4844.69 1004.96   3
   4   1   9 18629.8 2153.98   1
   4   1  10 17512.2 2131.99   1
   4   1  11 7749.29 1469.88   1
   4  -1  12 69407.4 4494.17   1
   4   1  12 66302.6 4351.23   1
   4  -1  13 12831.2 1981.59   1
   4   1  13 10867.7 1832.89   1
   4  -1  14 48834.1 3956.97   1
   4   1  14 45528.5 3812.52   1
   4  -1  15 16284.1 2347.73   1
   4   1  15 15592.1 2319.89   1
   4   1  16 26435.8 3075.51   1
  -4   2  18 14054.5 2236.09   3
  -4   2  17 1091.66 614.637   3
  -4   2  16 50039.4 4149.37   3
  -4   2  15 1263.26 910.913   3
  -4   2  15 2865.87 956.792   2
  -4   2  14 97000.6 4447.37   2
  -4   2  14 92093.2 5544.56   3
  -4   2  13 2522.08 796.788   2
  -4   2  13 2270.49 1065.30   3
  -4   2  12 109667. 4456.64   2
  -4   2  12 96329.7 5588.04   3
  -4   2  11 3762.00 890.003   2
  -4   2  11 4409.50 1234.31   3
  -4   2  10 77025.3 3592.70   2
  -4   2  10 56599.0 4186.90   3
  -4   2   9 2482.29 703.928   2
  -4   2   9 3183.83 1002.92   3
  -4   2   8 33892.9 2341.02   2
  -4   2   8 18439.1 2387.36   3
  -4   2   7 580.945 339.224   2
  -4   2   7 357.700 332.659   3
  -4   2   6 6570.92 1164.67   2
  -4   2   6 1917.73 816.931   3
  -4   2   5 910.524 363.269   2
  -4   2   5 566.846 523.642   3
  -4   2   4 19019.1 1572.04   2
  -4   2   4 16742.6 2132.95   3
  -4   2   3 100.868 105.753   2
  -4   2   3 134.283 274.685   3
  -4   2   2 28746.5 1926.94   2
  -4   2   2 28128.5 2698.20   3
  -4   2   1 168.287 75.7016   2
  -4   2   1 149.947 198.860   3
  -4   2   0 16787.8 1464.08   2
  -4   2   0 14129.0 1880.65   3
  -4   2  -1 769.048 252.054   2
  -4   2  -1 1346.30 563.664   3
  -4   2  -2 6811.06 994.127   2
  -4   2  -2 5467.41 1144.28   3
  -4   2  -3 1493.62 424.157   2
  -4   2  -3 1611.55 605.078   3
  -4   2  -4 57799.4 2834.14   2
  -4   2  -4 56086.4 3524.52   3
  -4   2  -5 1495.45 548.549   2
   4   2   5 1493.49 594.967   1
   4   2   6 139015. 5378.37   1
  -4   2  -6 149688. 4797.29   2
  -4   2  -7 2804.27 772.183   2
   4   2   7 2220.69 823.550   1
   4   2   8 162788. 6177.11   1
   4   2   9 2657.91 897.100   1
   4   2  10 125431. 5762.95   1
   4   2  11 2951.48 997.461   1
   4   2  12 64260.5 4399.90   1
   4   2  13 703.212 621.214   1
   4   2  14 11883.8 2044.98   1
   4   2  15 516.681 509.622   1
  -4   3  19 6114.92 1325.32   2
  -4   3  18 24137.8 2614.15   2
  -4   3  17 9243.59 1539.73   2
  -4   3  16 17792.6 2121.38   2
  -4   3  16 16390.5 2499.75   3
  -4   3  15 14608.4 1864.84   2
  -4   3  15 13540.5 2239.55   3
  -4   3  14 6126.94 1225.47   2
  -4   3  14 1053.39 603.430   3
  -4   3  13 18293.4 1984.72   2
  -4   3  13 13599.5 2191.76   3
  -4   3  12 9221.84 1403.55   2
  -4   3  12 7645.74 1639.92   3
  -4   3  11 20475.8 2006.01   2
  -4   3  11 17506.8 2435.75   3
  -4   3  10 35927.0 2563.78   2
  -4   3  10 38367.5 3545.74   3
  -4   3   9 26565.1 2188.78   2
  -4   3   9 21591.8 2660.73   3
  -4   3   8 60650.9 3277.94   2
  -4   3   8 59095.3 4317.79   3
  -4   3   7 15251.1 1663.74   2
  -4   3   7 13239.0 2083.42   3
  -4   3   6 66547.1 3283.09   2
  -4   3   6 59158.3 4225.48   3
  -4   3   5 6151.19 1002.04   2
  -4   3   5 5967.46 1400.92   3
  -4   3   4 20546.8 1883.40   2
  -4   3   4 14172.4 2082.15   3
  -4   3   3 4889.13 889.383   2
  -4   3   2 6838.58 1012.14   2
  -4   3   1 3490.15 725.364   2
  -4   3   0 40543.1 2495.90   2
  -4   3  -1 15851.7 1574.42   2
  -4   3  -2 79659.1 3550.02   2
   4   3   3 21196.6 1916.27   1
  -4   3  -3 21110.1 1857.81   2
   4   3   4 82131.3 3920.01   1
  -4   3  -4 86307.1 3828.90   2
   4   3   5 27261.6 2326.18   1
  -4   3  -5 29493.6 2279.05   2
   4   3   6 31112.3 2575.52   1
  -4   3  -6 37897.5 2678.49   2
   4   3   7 29452.4 2581.06   1
  -4   3  -7 31936.8 2478.44   2
   4   3   8 2068.14 873.991   1
  -4   3  -8 4789.20 1085.08   2
   4   3   9 25673.8 2561.96   1
   4   3  10 14422.1 1973.92   1
   4   3  11 20612.1 2440.52   1
   4   3  12 32764.9 3138.76   1
   4   3  13 12202.6 1975.80   1
   4   3  14 49296.9 4034.41   1
   4   3  15 4340.59 1229.95   1
  -4   4  18 5442.34 1326.92   2
  -4   4  17 3365.66 963.856   2
  -4   4  16 2851.93 905.001   2
  -4   4  15 2041.90 702.417   2
  -4   4  14 7033.87 1304.74   2
  -4   4  13 402.445 374.719   2
  -4   4  12 8520.98 1376.48   2
  -4   4  11 725.676 406.130   2
  -4   4  10 2929.23 906.218   2
  -4   4   9 3341.60 814.919   2
  -4   4   8 13779.0 1641.98   2
  -4   4   7 3846.33 842.684   2
  -4   4   6 63243.3 3444.12   2
  -4   4   5 2282.06 765.130   2
  -4   4   4 127694. 4865.46   2
  -4   4   3 1459.09 816.747   2
  -4   4   2 152022. 5253.49   2
  -4   4   1 1070.84 689.372   2
  -4   4   0 107097. 4490.76   2
  -4   4  -1 3470.25 871.349   2
  -4   4  -2 59266.2 3344.99   2
  -4   4  -3 8058.93 1256.94   2
  -4   4  -4 6391.22 1387.18   2
  -4   4  -5 3305.50 842.719   2
   4   4   6 6442.01 1189.31   1
  -4   4  -6 8528.27 1342.34   2
  -4   4  -7 36.5308 347.960   2
   4   4   7 305.976 307.801   1
   4   4   8 16740.2 2019.36   1
  -4   4  -8 15922.6 1893.14   2
  -4   4  -9 913.400 482.566   2
   4   4   9 922.551 481.328   1
   4   4  10 13048.3 1893.03   1
  -4   4 -10 16290.8 1982.23   2
   4   4  11 2996.50 942.208   1
   4   4  12 872.481 507.684   1
   4   4  13 3187.42 1034.38   1
   4   4  14 8472.38 1708.67   1
  -4   5  15 1824.15 816.314   2
  -4   5  14 4546.10 1134.46   2
  -4   5  13 402.922 326.764   2
  -4   5  12 6892.30 1292.02   2
  -4   5  11 853.244 479.040   2
  -4   5  10 21889.0 2281.39   2
  -4   5   9 5703.93 1169.28   2
  -4   5   8 37554.9 2892.06   2
  -4   5   7 11544.6 1630.78   2
  -4   5   6 37420.7 2815.04   2
  -4   5   5 23443.6 2200.05   2
  -4   5   4 18037.2 2130.55   2
  -4   5   3 35919.8 2718.60   2
  -4   5   2 4706.36 1092.30   2
  -4   5   1 39180.9 2918.53   2
  -4   5   0 30082.7 2524.04   2
  -4   5  -1 21329.9 2217.08   2
  -4   5  -2 71301.5 3967.89   2
  -4   5  -3 11977.1 1739.51   2
  -4   5  -4 49708.8 3373.58   2
  -4   5  -5 7038.75 1288.50   2
  -4   5  -6 24890.6 2426.59   2
  -4   5  -7 1268.16 553.429   2
  -4   5  -8 3094.19 916.405   2
  -4   5  -9 305.558 247.577   2
  -4   5 -10 5910.76 1281.29   2
  -4   5 -11 4295.95 1115.75   2
   4   5  12 15699.2 2239.60   1
  -4   5 -12 20668.4 2428.21   2
   4   5  13 6307.87 1469.39   1
  -4   6  10 46209.6 3496.66   2
  -4   6   9 6139.87 1364.27   2
  -4   6   8 14795.2 1940.42   2
  -4   6   7 4894.08 1148.09   2
  -4   6   6 2098.87 850.979   2
  -4   6   5 3695.94 910.362   2
  -4   6   4 8471.50 1412.85   2
  -4   6   3 929.199 435.281   2
  -4   6   2 9159.52 1457.52   2
  -4   6   1 1709.21 638.853   2
  -4   6   0 1859.65 649.529   2
  -4   6  -1 6238.93 1248.93   2
  -4   6  -2 398.231 656.816   2
  -4   6  -3 8177.68 1457.06   2
  -4   6  -4 21924.7 2375.95   2
  -4   6  -5 4136.28 1093.72   2
  -4   6  -6 58802.7 3989.04   2
  -4   6  -7 1405.19 840.511   2
  -4   6  -8 90175.7 5213.39   2
  -5   0   8 12617.5 2212.72   3
  -5   0   7-197.256 219.459   3
  -5   0   6 7977.99 1703.30   3
  -5   0   5-737.929 501.292   3
  -5   0   4 18570.8 2509.08   3
  -5   0   3-214.822 232.641   3
  -5   0   2 9105.14 1722.90   3
  -5   0   1-95.7202 332.233   3
  -5   0   0 2024.55 788.212   3
  -5   0  -1-867.599 501.863   3
  -5   0  -2 7777.06 1503.59   3
  -5   0  -3-31.7078 243.890   3
  -5   0  -4 38790.5 3269.23   3
  -5   0  -5 60.6087 168.392   3
  -5  -1   7 7696.86 1710.23   3
  -5   1   7 7043.99 1608.73   3
  -5  -1   6 27277.4 3175.92   3
  -5   1   6 27821.4 3167.14   3
  -5  -1   5 6656.45 1565.74   3
  -5   1   5 8434.77 1717.46   3
  -5  -1   4 11954.2 2042.61   3
  -5   1   4 12410.2 2068.73   3
  -5  -1   3 6875.95 1524.03   3
  -5   1   3 5437.26 1352.40   3
  -5  -1   2 10506.0 1910.98   3
  -5   1   2 10286.6 1878.29   3
  -5  -1   1 7957.54 1597.74   3
  -5   1   1 7487.76 1563.07   3
  -5  -1   0 35243.3 3322.85   3
  -5   1   0 35565.8 3321.22   3
  -5  -1  -1 10997.7 1878.59   3
  -5   1  -1 9026.10 1669.92   3
  -5  -1  -2 47131.2 3754.92   3
  -5   1  -2 51854.5 3931.20   3
  -5  -1  -3 9939.13 1725.27   3
  -5   1  -3 11758.2 1858.51   3
  -5  -1  -4 40246.5 3362.95   3
  -5   1  -4 45272.7 3566.58   3
  -5  -1  -5 9944.10 1631.64   3
  -5   1  -5 10579.0 1690.82   3
  -5   2   6 52472.9 4440.71   3
  -5   2   5 2387.85 1112.64   3
  -5   2   4 90351.7 5684.75   3
  -5   2   3 2387.07 1072.51   3
  -5   2   2 90895.1 5613.19   3
  -5   2   1 2442.70 1024.58   3
  -5   2   0 64987.6 4585.78   3
  -5   2  -1 2051.39 855.204   3
  -5   2  -2 27291.1 2987.72   3
  -5  -2  -5-71.3326 309.641   3
   0   0   0    0.00    0.00   0
TITL exp_393 in P2(1)/m
REM P2(1)/m (#11 in standard setting)
CELL 0.71073   4.095276   7.808873  21.707822  90.0000  92.3073  90.0000
ZERR    3.00   0.000331   0.000575   0.001345   0.0000   0.0060   0.0000
LATT  1
SYMM -x, y+1/2,-z
SFAC C H N O Cd
UNIT 24.00 36.00 12.00 6.00 3.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              57216
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.5000 0.5000 0.5000 0.0212(3) Uani 1 2 d S . P
I1 I 0.97030(18) 0.26056(9) 0.45392(3) 0.0246(3) Uani 1 1 d . . .
N1 N 0.542(3) 0.3446(13) 0.5969(4) 0.027(2) Uani 1 1 d . . .
N2 N 0.778(3) 0.3305(16) 0.6953(5) 0.033(3) Uani 1 1 d D . .
H21 H 0.90(3) 0.398(16) 0.719(6) 0.040 Uiso 1 1 d D U .
O1 O 0.856(3) 0.0857(16) 0.7491(5) 0.060(4) Uani 1 1 d . . .
C1 C 0.676(4) 0.4159(17) 0.6452(5) 0.032(3) Uani 1 1 d . . .
H1 H 0.7041 0.5367 0.6449 0.038 Uiso 1 1 calc R U .
C2 C 0.748(4) 0.1547(19) 0.7021(6) 0.036(3) Uani 1 1 d . . .
C3 C 0.586(4) 0.0770(17) 0.6498(6) 0.035(3) Uani 1 1 d . . .
H3 H 0.5435 -0.0426 0.6498 0.042 Uiso 1 1 calc R U .
C4 C 0.494(4) 0.1723(16) 0.6005(5) 0.031(3) Uani 1 1 d . . .
H4 H 0.3889 0.1164 0.5662 0.037 Uiso 1 1 calc R U .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0210(5) 0.0208(6) 0.0216(5) 0.0020(4) -0.0027(4) 0.0003(5)
I1 0.0202(4) 0.0209(4) 0.0322(4) -0.0050(3) -0.0027(3) -0.0011(3)
N1 0.032(5) 0.024(5) 0.023(4) 0.002(4) -0.007(4) 0.001(5)
N2 0.047(7) 0.035(6) 0.017(5) -0.002(4) -0.007(4) 0.000(5)
O1 0.091(10) 0.056(7) 0.030(5) 0.010(5) -0.020(6) 0.018(7)
C1 0.049(8) 0.025(6) 0.021(5) -0.003(5) 0.001(5) 0.001(6)
C2 0.043(8) 0.038(8) 0.025(6) -0.003(6) -0.002(5) 0.010(6)
C3 0.053(9) 0.025(6) 0.028(6) 0.002(5) -0.004(6) 0.000(6)
C4 0.041(7) 0.023(6) 0.028(6) -0.003(5) -0.005(6) -0.002(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cd1 N1 180.0 3_666 .
N1 Cd1 I1 87.2(3) 3_666 3_666
N1 Cd1 I1 92.8(3) . 3_666
N1 Cd1 I1 92.8(3) 3_666 .
N1 Cd1 I1 87.2(3) . .
I1 Cd1 I1 180.00(2) 3_666 .
N1 Cd1 I1 89.8(2) 3_666 1_455
N1 Cd1 I1 90.2(2) . 1_455
I1 Cd1 I1 92.04(2) 3_666 1_455
I1 Cd1 I1 87.96(2) . 1_455
N1 Cd1 I1 90.2(2) 3_666 3_766
N1 Cd1 I1 89.8(2) . 3_766
I1 Cd1 I1 87.96(2) 3_666 3_766
I1 Cd1 I1 92.04(2) . 3_766
I1 Cd1 I1 180.0 1_455 3_766
Cd1 I1 Cd1 87.963(19) . 1_655
C1 N1 C4 116.0(10) . .
C1 N1 Cd1 120.1(8) . .
C4 N1 Cd1 122.5(7) . .
C1 N2 C2 123.9(11) . .
C1 N2 H21 110(10) . .
C2 N2 H21 126(10) . .
N1 C1 N2 123.9(12) . .
N1 C1 H1 118.1 . .
N2 C1 H1 118.1 . .
O1 C2 N2 119.7(13) . .
O1 C2 C3 128.2(14) . .
N2 C2 C3 112.2(11) . .
C4 C3 C2 120.3(12) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 N1 123.7(11) . .
C3 C4 H4 118.2 . .
N1 C4 H4 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.429(9) 3_666
Cd1 N1 2.429(9) .
Cd1 I1 2.8916(7) 3_666
Cd1 I1 2.8916(7) .
Cd1 I1 3.0046(7) 1_455
Cd1 I1 3.0046(7) 3_766
I1 Cd1 3.0046(7) 1_655
N1 C1 1.290(15) .
N1 C4 1.362(16) .
N2 C1 1.329(16) .
N2 C2 1.39(2) .
N2 H21 0.88(2) .
O1 C2 1.222(16) .
C1 H1 0.9500 .
C2 C3 1.426(18) .
C3 C4 1.346(17) .
C3 H3 0.9500 .
C4 H4 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H21 O1 0.88(2) 1.89(5) 2.743(16) 163(14) 2_756
C1 H1 I1 0.95 3.02 3.655(13) 125.6 3_766
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
C4 N1 C1 N2 3(2)
Cd1 N1 C1 N2 -163.7(11)
C2 N2 C1 N1 -1(2)
C1 N2 C2 O1 178.1(14)
C1 N2 C2 C3 -2(2)
O1 C2 C3 C4 -177.4(17)
N2 C2 C3 C4 2(2)
C2 C3 C4 N1 -1(2)
C1 N1 C4 C3 -2(2)
Cd1 N1 C4 C3 164.3(11)