#------------------------------------------------------------------------------
#$Date: 2018-10-25 05:40:06 +0300 (Thu, 25 Oct 2018) $
#$Revision: 211615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021289.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_2021289
loop_
_publ_author_name
'Owczarzak, Agata'
'Przyby\/l, Anna K.'
'Kubicki, Maciej'
_publ_section_title
;
 Different cationic forms of (--)-cytisine in the crystal structures of
 its simple inorganic salts
;
_journal_coeditor_code           YF3149
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618012585
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C22 H31 N4 O2, I3 -, 2I -'
_chemical_formula_moiety         'C22 H31 N4 O2, I3 -, 2(I -)'
_chemical_formula_sum            'C22 H31 I5 N4 O2'
_chemical_formula_weight         1018.01
_chemical_name_common
;
Hydrogen dicytisinium triiodide diiodide
;
_chemical_name_systematic
;
Hydrogen bis(6-oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium)
triiodide diiodide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8269(2)
_cell_length_b                   19.3211(6)
_cell_length_c                   19.9592(5)
_cell_measurement_reflns_used    4485
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.7010
_cell_measurement_theta_min      3.2410
_cell_volume                     3018.32(14)
_computing_cell_refinement
;
(CrysAlis PRO; Agilent, 2014)
;
_computing_data_collection
;
(CrysAlis PRO; Agilent, 2014)
;
_computing_data_reduction
;
(CrysAlis PRO; Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8661
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.219
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            pale-purple
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.713
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1967 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0152P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                5420
_reflns_number_total             5927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3149sup1.cif
_cod_data_source_block           10
_cod_database_code               2021289
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
   0   0  -3 59.5589 44.9934   2
   0   0  -4 93701.0 1601.25   2
   0   0  -5 37.1962 67.1009   2
   0   0  -6 1694.01 134.581   2
   0   0  -7 81.5977 89.5567   2
   0   0  -8 14164.5 415.772   2
   0   0  -9 146.773 109.102   2
   0   0 -10 18843.2 556.251   2
   0   0 -11 237.686 122.838   2
   0   0 -12 1917.98 195.762   2
   0   0 -13 84.7352 123.476   2
   0   0 -14 8389.41 394.481   2
   0   0 -15 54.9847 124.456   2
   0   0 -16 10615.3 482.396   2
   0   0 -17 109.471 126.110   2
   0   0 -18 4527.38 343.099   2
   0   0 -19 2.48234 143.439   2
   0   0 -20 5877.22 414.638   2
   0   0 -21 375.368 181.873   2
   0   0 -22-90.9685 187.340   2
   0   0 -23 130.730 168.987   2
   0   0 -24 614.884 199.012   2
   0   1  -3 6942.74 190.710   2
   0  -1   3 6784.65 187.572   2
   0   1  -4 298.918 73.9347   2
   0  -1   4 269.604 57.8623   2
   0  -1   5 14346.8 352.488   2
   0   1  -5 13523.8 350.791   2
   0   1  -6 187.643 81.4977   2
   0  -1   6 239.231 71.7089   2
   0   1  -7 43769.9 897.513   2
   0   1  -8 1602.34 151.644   2
   0   1  -9 7799.29 313.916   2
   0  -1  -9 7971.86 312.271   2
   0   1 -10 5787.24 279.717   2
   0  -1 -10 5511.19 283.905   2
   0  -1 -11 251.640 115.317   2
   0   1 -11 216.164 107.573   2
   0   1 -12 7436.53 348.722   2
   0  -1 -12 8471.24 365.068   2
   0   1 -13 1615.91 192.449   2
   0  -1 -13 1393.87 173.650   2
   0  -1 -14 21364.5 692.662   2
   0   1 -14 23028.1 705.135   2
   0   1 -15 6466.06 359.722   2
   0  -1 -15 6050.98 354.253   2
   0   1 -16 8557.03 431.492   2
   0  -1 -16 8159.93 419.314   2
   0  -1 -17 19228.6 701.135   2
   0   1 -17 20816.7 727.232   2
   0   1 -18 7492.02 437.823   2
   0  -1 -18 5960.35 386.197   2
   0  -1 -19 13342.2 601.497   2
   0   1 -19 13633.2 613.237   2
   0   1 -20 17656.5 727.973   2
   0  -1 -20 17865.5 727.827   2
   0  -1 -21 1377.19 237.190   2
   0   1 -21 2344.68 296.197   2
   0  -1 -22 241.533 180.405   2
   0   1 -22 371.438 198.447   2
   0   1 -23 9466.20 573.279   2
   0  -1 -23 9467.56 581.250   2
   0  -1 -24 9454.43 598.501   2
   0   1 -24 8894.64 576.129   2
   0   2  -2 72.1434 67.2086   2
   0  -2   2 67.7269 68.9732   2
   0  -2   3 71.7099 59.9657   2
   0   2  -3 173.427 66.5393   2
   0   2  -4 10098.6 280.387   2
   0  -2   4 10274.4 276.286   2
   0   2  -5 283065. 4701.45   2
   0  -2   5 290820. 4697.96   2
   0   2  -6 32457.3 693.228   2
   0   2  -7 3441.37 196.352   2
   0   2  -8 35250.2 786.911   2
   0   2  -9 48816.0 1040.07   2
   0   2 -10 1364.63 159.116   2
   0   2 -11 6517.07 316.900   2
   0   2 -12 9133.33 392.896   2
   0  -2 -12 9126.11 386.202   2
   0   2 -13 18212.3 605.544   2
   0  -2 -13 18878.6 600.642   2
   0  -2 -14 193.658 140.340   2
   0   2 -14 389.339 152.609   2
   0  -2 -15 1312.87 189.897   2
   0   2 -15 1590.96 202.046   2
   0   2 -16 9683.90 471.861   2
   0  -2 -16 9795.28 472.519   2
   0   2 -17 5970.23 376.896   2
   0  -2 -17 5939.27 386.136   2
   0  -2 -18 7584.94 440.177   2
   0   2 -18 7083.16 429.321   2
   0   2 -19 389.187 176.541   2
   0  -2 -19 106.465 148.723   2
   0  -2 -20 3083.45 317.552   2
   0   2 -20 2816.66 308.336   2
   0   2 -21-63.4568 157.458   2
   0  -2 -21 80.3686 146.812   2
   0  -2 -22 334.213 188.121   2
   0   2 -22 115.366 158.900   2
   0   2 -23 26.1051 164.674   2
   0  -2 -23 372.061 208.443   2
   0   2 -24 10.0942 153.836   2
   0  -2 -24 25.9131 155.652   2
   0  -3   0 131.811 53.7606   2
   0   3   0 206.810 54.7793   2
   0  -3  -1 326.602 58.9314   2
   0   3   1 236.170 52.4226   2
   0  -3   1 281.968 61.7659   2
   0   3  -1 286.303 66.5964   2
   0   3  -2 1201.92 102.983   2
   0  -3   2 903.722 105.541   2
   0   3  -2 1116.31 68.4937   1
   0  -3   3 5422.28 197.487   2
   0   3  -3 4850.81 193.900   2
   0  -3   4 663.035 93.4117   2
   0   3  -4 684.917 105.696   2
   0  -3   5 26144.7 573.530   2
   0   3  -5 25187.6 576.147   2
   0   3  -6 10366.7 328.500   2
   0   3  -7 124.725 103.588   2
   0   3  -8 105781. 1937.10   2
   0   3  -9 4719.14 246.348   2
   0   3 -10 14952.1 484.290   2
   0   3 -11 1186.51 162.241   2
   0   3 -12 111836. 2159.91   2
   0   3 -13 429.980 148.216   2
   0  -3 -14 5675.47 331.238   2
   0   3 -14 4914.16 318.938   2
   0   3 -15 9051.56 446.333   2
   0  -3 -15 9416.37 450.097   2
   0   3 -16 224.598 144.206   2
   0  -3 -16 147.035 140.493   2
   0  -3 -17 405.030 155.006   2
   0   3 -17 430.757 162.165   2
   0   3 -18 183.106 148.162   2
   0  -3 -18 224.498 143.820   2
   0  -3 -19 8275.29 486.123   2
   0   3 -19 9009.05 497.872   2
   0   3 -20 13717.7 644.534   2
   0  -3 -20 13704.9 638.536   2
   0   3 -21 367.000 194.918   2
   0  -3 -21 284.287 181.699   2
   0  -3 -22 9406.37 552.257   2
   0   3 -22 8643.81 532.950   2
   0   3 -23 296.231 170.676   2
   0  -3 -23 435.074 205.041   2
   0   3 -24 5276.02 450.254   2
   0  -3 -24 5215.71 449.850   2
   0   4   0 21888.6 465.260   2
   0  -4   0 22214.1 466.832   2
   0  -4   1 2086.78 84.9818   1
   0   4  -1 2092.84 126.071   2
   0   4   1 2117.50 113.298   2
   0  -4   1 1527.80 129.386   2
   0  -4  -1 2166.48 116.584   2
   0  -4  -2 45516.4 855.784   2
   0  -4   2 45814.6 886.629   2
   0   4  -2 45720.0 884.596   2
   0  -4   2 46089.9 803.504   1
   0   4  -2 45603.6 799.325   1
   0  -4   3 43257.9 873.277   2
   0   4  -3 43874.4 795.262   1
   0   4  -3 43314.3 873.688   2
   0  -4   4 5340.57 222.421   2
   0   4  -4 5232.78 227.599   2
   0   4  -5 46588.9 944.331   2
   0   4  -6 1609.54 156.778   2
   0   4  -7 2965.20 190.209   2
   0   4  -8 19486.9 549.874   2
   0   4  -9 1765.51 173.368   2
   0   4 -10 3097.65 226.283   2
   0   4 -11 25611.4 714.334   2
   0   4 -12 34363.9 890.800   2
   0   4 -13 66058.5 1456.93   2
   0   4 -14 1273.28 188.494   2
   0   4 -15 19474.6 684.390   2
   0  -4 -16 2165.32 243.592   2
   0   4 -16 2145.94 248.169   2
   0   4 -17 10289.0 511.816   2
   0  -4 -17 9825.11 493.770   2
   0  -4 -18 282.367 162.664   2
   0   4 -18 8.13723 137.109   2
   0  -4 -19 461.027 186.908   2
   0   4 -19 340.956 147.679   2
   0   4 -20 653.243 208.639   2
   0  -4 -20 638.601 216.758   2
   0   4 -21 557.685 212.402   2
   0  -4 -21 368.635 186.066   2
   0  -4 -22 57.1350 175.805   2
   0   4 -22-32.5477 154.580   2
   0  -4 -23 197.541 163.196   2
   0   4 -23 581.802 228.299   2
   0  -4 -24 1005.72 253.471   2
   0   4 -24 590.816 204.197   2
   0   5   0 98.5729 82.0176   2
   0  -5   0-88.6691 76.0165   2
   0   5  -1 8658.85 274.618   2
   0   5   1 8115.40 260.481   2
   0  -5   1 8480.58 267.249   2
   0  -5  -1 8563.48 261.481   2
   0   5   2 10719.5 301.103   2
   0  -5   2 10741.3 247.261   1
   0   5  -2 10110.0 320.921   2
   0  -5  -2 10410.3 298.626   2
   0  -5   2 10319.1 317.140   2
   0  -5   3 48319.9 963.246   2
   0  -5  -3 46328.5 918.504   2
   0   5  -3 48882.0 859.930   1
   0   5  -3 45882.5 960.141   2
   0   5  -4 1241.80 98.4799   1
   0   5  -4 1120.00 150.859   2
   0   5  -5 10033.2 350.875   2
   0   5  -6 5698.03 268.664   2
   0   5  -7 80579.7 1557.32   2
   0   5  -8 12757.0 431.068   2
   0   5  -9 1068.28 153.362   2
   0   5 -10 12867.0 464.597   2
   0   5 -11 9004.22 392.607   2
   0   5 -12 10063.3 437.397   2
   0   5 -13 33901.9 923.623   2
   0   5 -14 768.870 178.170   2
   0   5 -15 523.650 167.616   2
   0   5 -16 5944.15 385.885   2
   0   5 -17 31267.3 985.007   2
   0  -5 -17 32018.4 977.057   2
   0   5 -18 7542.75 464.183   2
   0  -5 -18 7296.31 446.693   2
   0   5 -19 3626.09 333.564   2
   0  -5 -19 3351.63 324.366   2
   0  -5 -20 2134.53 291.930   2
   0   5 -20 1533.34 241.447   2
   0  -5 -21 3201.15 349.765   2
   0   5 -21 3958.45 380.213   2
   0   5 -22 476.435 196.659   2
   0  -5 -22 289.821 170.459   2
   0  -5 -23 175.355 175.955   2
   0   5 -23-78.1389 179.983   2
   0  -5 -24 63.9434 194.338   2
   0   5 -24 372.523 202.877   2
   0   6   0 271236. 4478.79   2
   0   6  -1 2014.80 152.040   2
   0   6   1 1988.43 140.422   2
   0  -6   2 5133.44 162.440   1
   0   6  -2 4625.29 223.862   2
   0   6   2 4956.09 215.440   2
   0   6  -3 81841.2 1407.92   1
   0   6  -3 81718.0 1539.62   2
   0   6  -4 24780.3 636.280   2
   0   6  -4 25520.4 527.703   1
   0   6  -5 2039.20 179.449   2
   0   6  -5 2401.60 135.674   1
   0   6  -6 6508.61 304.465   2
   0   6  -7 107862. 2034.38   2
   0   6  -8 29467.1 759.416   2
   0   6  -9 1696.49 188.132   2
   0   6 -10 1097.25 170.905   2
   0   6 -11 160.815 119.092   2
   0   6 -12 13381.5 524.620   2
   0   6 -13 53.7261 135.393   2
   0   6 -14 1177.62 186.035   2
   0   6 -15 377.489 158.245   2
   0   6 -16 4161.40 337.374   2
   0   6 -17-51.7566 139.821   2
   0   6 -18 6965.69 448.389   2
   0  -6 -19 943.299 246.669   2
   0   6 -19 551.415 181.611   2
   0  -6 -20 6022.79 444.426   2
   0   6 -20 5761.85 437.704   2
   0   6 -21-39.6183 185.499   2
   0  -6 -21 560.889 217.698   2
   0   6 -22-67.9543 180.712   2
   0  -6 -22 223.746 165.160   2
   0   6 -23 596.333 232.882   2
   0  -6 -23 254.724 206.300   2
   0   6 -24 23.9141 168.668   2
   0   7   0 69.7402 93.1411   2
   0   7   1 17228.0 460.168   2
   0   7  -1 16471.2 458.943   2
   0  -7   2 9011.99 235.042   1
   0   7   2 8478.02 304.594   2
   0   7  -2 8990.50 327.743   2
   0  -7   3 25319.2 519.732   1
   0   7  -3 25158.1 635.513   2
   0   7  -4 1198.80 92.4627   1
   0   7  -4 1181.03 152.005   2
   0   7  -5 8700.94 370.599   2
   0   7  -5 9585.06 280.552   1
   0   7  -6 1272.34 163.699   2
   0   7  -6 1148.99 113.567   1
   0   7  -7 7403.82 347.658   2
   0   7  -7 7953.71 282.206   1
   0   7  -8 6523.83 324.803   2
   0   7  -9 2583.96 224.073   2
   0   7 -10 13345.0 498.948   2
   0   7 -11 790.995 164.040   2
   0   7 -12 27662.2 819.123   2
   0   7 -13 1080.00 194.844   2
   0   7 -14 4066.28 308.977   2
   0   7 -15 3402.27 301.315   2
   0   7 -16 11392.7 546.186   2
   0   7 -17 216.123 170.767   2
   0   7 -18 3244.96 327.860   2
   0   7 -19 12034.7 622.814   2
   0   7 -20 5505.01 442.851   2
   0  -7 -20 4538.62 396.040   2
   0   7 -21 8203.49 541.610   2
   0  -7 -21 7819.22 525.330   2
   0  -7 -22 8348.96 557.463   2
   0   7 -22 8190.64 554.371   2
   0  -7 -23 15119.9 777.569   2
   0   7 -23 15831.4 798.764   2
   0   7 -24 5479.04 499.712   2
   0   8   0 58581.6 1171.80   2
   0   8   1 37232.1 826.778   2
   0   8  -1 37395.8 837.834   2
   0   8  -2 85555.8 1678.85   2
   0  -8   2 90521.0 1526.93   1
   0   8   2 87002.7 1651.22   2
   0   8  -3 122.489 101.381   2
   0  -8   3 256.970 66.5695   1
   0   8  -4 9087.70 366.501   2
   0   8  -5 127105. 2400.70   2
   0   8  -5 131131. 2219.79   1
   0   8  -6 188.334 130.663   2
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  -9  -6  -3 718.608 262.997   1
  -9  -6  -2 2974.12 394.352   1
  -9  -6  -1 632.194 280.454   1
  -9  -6   0 126.774 225.938   1
  -9  -6   1 788.210 262.754   1
  -9  -6   2 2645.10 412.070   1
  -9  -6   3 876.744 307.334   1
  -9  -7  -5 238.243 219.736   1
  -9  -7  -4 5129.02 491.683   1
  -9  -7  -3 2373.95 361.706   1
  -9  -7  -2 1338.39 314.224   1
  -9  -7  -1 5702.83 520.487   1
  -9  -7   0 9532.26 659.358   1
  -9  -7   1 5847.66 538.040   1
  -9  -7   2 2242.75 378.796   1
  -9  -7   3 1533.60 334.662   1
  -9  -8  -2 1388.99 318.488   1
  -9  -8  -1 3499.84 436.492   1
  -9  -8   0 2638.72 393.295   1
  -9  -8   1 2844.60 397.886   1
 -10   0  -2 2237.48 350.250   1
 -10   0  -3 3555.95 439.591   1
 -10   0  -4 282.504 252.633   1
 -10   0  -5 1071.18 283.446   1
 -10   0  -6 1147.97 286.415   1
 -10  -1  -6 159.196 234.755   1
 -10  -1  -5 2013.75 363.736   1
 -10  -1  -4 2315.87 363.766   1
 -10  -1  -3 2056.43 337.788   1
 -10  -1  -2 291.070 227.065   1
 -10  -1  -1-149.457 255.238   1
 -10   1  -3 2120.80 353.945   1
 -10   1  -4 2355.53 353.114   1
   0   0   0    0.00    0.00   0
TITL 4a_1 in P2(1)2(1)2(1)
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 0.71073   7.826922  19.321085  19.959220  90.0000  90.0000  90.0000
ZERR    8.00   0.000216   0.000584   0.000529   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM  x+1/2,-y+1/2,-z
SFAC C H N O I
UNIT 88.00 112.00 16.00 8.00 24.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              92735
_shelx_res_file
;
TITL shelxt_a.res in P2(1)2(1)2(1)
CELL  0.71073   7.8269  19.3211  19.9592   90.000   90.000   90.000
ZERR     4.00   0.0002   0.0006   0.0005    0.000    0.000    0.000
LATT  -1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SYMM  1/2 + X, 1/2 - Y, - Z
SFAC  C    H    N    O    I
UNIT  88 124 16 8 20
omit   1   0   1
omit     1   2   0
omit    -1   1   1
omit     1   1   1
omit     0   2   2
FMAP   2
PLAN  -45
ACTA 50
BOND   $H
conf
HTAB O2A O2B
HTAB O2B O2A
EQIV $1 -x+1/2, -y+1, z+1/2
HTAB C7A I3C_$1
EQIV $2 x-3/2, -y+3/2, -z+1
HTAB C9A I1E_$2
EQIV $3 x-1, y, z
HTAB C10A I1D_$3
HTAB C11A I2C_$3
HTAB C11A I1E_$2
EQIV $4 x-1/2, -y+3/2, -z+1
HTAB N12A I1E_$4
HTAB N12A I1E_$3
HTAB C13A I1C_$4
HTAB O2B O2A
HTAB C5B I3C
EQIV $5 -x+1, y-1/2, -z+1/2
HTAB C10B I2C_$5
HTAB N12B I1D
EQIV $6 x+1/2, -y+1/2, -z+1
HTAB N12B I1D_$6
EQIV $7 -x+2, y-1/2, -z+1/2
HTAB C13B I2C_$7
EQIV $8 x+1, y, z
HTAB C13B O2B_$8
L.S.  10
WGHT    0.015200
FVAR       0.86654
N1A   3   -0.105423    0.516179    0.506398    11.00000    0.00812    0.01355 =
         0.01418    0.00152   -0.00223    0.00103
C2A   1    0.027913    0.477164    0.483427    11.00000    0.01503    0.01388 =
         0.02147    0.00285    0.00030    0.00169
O2A   4    0.015618    0.455915    0.421722    11.00000    0.01387    0.02615 =
         0.01759   -0.00771    0.00025    0.00358
AFIX   3
H2A   2    0.121645    0.413157    0.405247    11.00000   -1.20000
AFIX   0
C3A   1    0.166158    0.462790    0.525365    11.00000    0.01190    0.01842 =
         0.03048   -0.00008   -0.00303    0.00625
AFIX  43
H3A   2    0.259761    0.438018    0.509593    11.00000   -1.20000
AFIX   0
C4A   1    0.161183    0.485877    0.590131    11.00000    0.02357    0.02229 =
         0.03161    0.00449   -0.01092    0.00035
AFIX  43
H4A   2    0.253345    0.477314    0.618349    11.00000   -1.20000
AFIX   0
C5A   1    0.019484    0.522202    0.614605    11.00000    0.03038    0.02136 =
         0.02008   -0.00540   -0.00590   -0.00246
AFIX  43
H5A   2    0.015615    0.536287    0.659135    11.00000   -1.20000
AFIX   0
C6A   1   -0.113676    0.536781    0.572094    11.00000    0.01878    0.01393 =
         0.01350   -0.00104   -0.00079   -0.00047
C7A   1   -0.266377    0.577271    0.595782    11.00000    0.02583    0.01769 =
         0.01697    0.00349    0.00322    0.00475
AFIX  13
H7A   2   -0.292162    0.563177    0.641852    11.00000   -1.20000
AFIX   0
C8A   1   -0.422429    0.562658    0.552672    11.00000    0.01082    0.01884 =
         0.03201   -0.00636    0.00820    0.00034
AFIX  23
H8A1  2   -0.453767    0.514187    0.555717    11.00000   -1.20000
H8A2  2   -0.518512    0.590393    0.567551    11.00000   -1.20000
AFIX   0
C9A   1   -0.375221    0.581120    0.480977    11.00000    0.00997    0.02195 =
         0.01954   -0.00054   -0.00683    0.00482
AFIX  13
H9A   2   -0.477066    0.573218    0.453459    11.00000   -1.20000
AFIX   0
C10A  1   -0.238760    0.532827    0.455763    11.00000    0.01944    0.01816 =
         0.01922   -0.00052   -0.00362    0.00235
AFIX  23
H10A  2   -0.292186    0.490100    0.441195    11.00000   -1.20000
H10B  2   -0.184214    0.553623    0.417044    11.00000   -1.20000
AFIX   0
C11A  1   -0.334801    0.658210    0.477199    11.00000    0.01660    0.02441 =
         0.01937   -0.00258   -0.00451    0.00820
AFIX  23
H11A  2   -0.296764    0.669330    0.432215    11.00000   -1.20000
H11B  2   -0.438346    0.684316    0.485829    11.00000   -1.20000
AFIX   0
N12A  3   -0.200520    0.679933    0.526038    11.00000    0.01781    0.01061 =
         0.02835   -0.00131    0.00491   -0.00042
AFIX  23
H12A  2   -0.091036    0.662209    0.511066    11.00000   -1.20000
H12B  2   -0.193522    0.730057    0.526118    11.00000   -1.20000
AFIX   0
C13A  1   -0.231401    0.655843    0.595457    11.00000    0.01718    0.02114 =
         0.01735    0.00000    0.00355    0.00287
AFIX  23
H13A  2   -0.328661    0.680195    0.614206    11.00000   -1.20000
H13B  2   -0.132327    0.665892    0.622986    11.00000   -1.20000
AFIX   0
N1B   3    0.478244    0.338227    0.341683    11.00000    0.01232    0.02071 =
         0.01136    0.00057    0.00075    0.00078
C2B   1    0.364189    0.389480    0.359589    11.00000    0.01721    0.01844 =
         0.01802   -0.00611   -0.00548    0.00601
O2B   4    0.227670    0.370398    0.388772    11.00000    0.01291    0.02196 =
         0.03251   -0.00870    0.00488    0.00534
C3B   1    0.408846    0.459386    0.343447    11.00000    0.02347    0.01418 =
         0.02454    0.00227   -0.01070    0.00436
AFIX  43
H3B   2    0.335595    0.495567    0.354369    11.00000   -1.20000
AFIX   0
C4B   1    0.559302    0.472231    0.312027    11.00000    0.03388    0.02322 =
         0.02122    0.00506   -0.00632   -0.00663
AFIX  43
H4B   2    0.589965    0.517692    0.302552    11.00000   -1.20000
AFIX   0
C5B   1    0.667861    0.418995    0.293838    11.00000    0.01860    0.02990 =
         0.01945    0.00058    0.00246   -0.01023
AFIX  43
H5B   2    0.769469    0.428855    0.271648    11.00000   -1.20000
AFIX   0
C6B   1    0.626639    0.352331    0.308261    11.00000    0.01172    0.02816 =
         0.01147   -0.00220   -0.00096   -0.00186
C7B   1    0.743346    0.293120    0.288737    11.00000    0.01461    0.03677 =
         0.01776   -0.00277    0.00387   -0.00004
AFIX  13
H7B   2    0.803118    0.305939    0.247416    11.00000   -1.20000
AFIX   0
C8B   1    0.642116    0.227144    0.275479    11.00000    0.01499    0.03473 =
         0.02608   -0.01362   -0.00590    0.00301
AFIX  23
H8B1  2    0.561037    0.234346    0.239391    11.00000   -1.20000
H8B2  2    0.718287    0.189675    0.263064    11.00000   -1.20000
AFIX   0
C9B   1    0.549411    0.210063    0.339971    11.00000    0.01650    0.01284 =
         0.02513   -0.00202   -0.00185    0.00130
AFIX  13
H9B   2    0.484542    0.167455    0.332068    11.00000   -1.20000
AFIX   0
C10B  1    0.420614    0.266358    0.358070    11.00000    0.01246    0.01694 =
         0.02619   -0.00454    0.00336   -0.00263
AFIX  23
H10C  2    0.314606    0.257230    0.334498    11.00000   -1.20000
H10D  2    0.396965    0.263720    0.405708    11.00000   -1.20000
AFIX   0
C11B  1    0.678215    0.194622    0.395601    11.00000    0.02326    0.01943 =
         0.02959    0.00071   -0.00003    0.00652
AFIX  23
H11C  2    0.617128    0.185517    0.436958    11.00000   -1.20000
H11D  2    0.742148    0.153298    0.384063    11.00000   -1.20000
AFIX   0
N12B  3    0.799454    0.252914    0.406395    11.00000    0.02163    0.02997 =
         0.01680   -0.00174   -0.00083    0.00687
AFIX  23
H12C  2    0.739183    0.290338    0.428550    11.00000   -1.20000
H12D  2    0.889538    0.237499    0.436250    11.00000   -1.20000
AFIX   0
C13B  1    0.878691    0.280212    0.344008    11.00000    0.00964    0.03379 =
         0.02529   -0.01222    0.00056   -0.00065
AFIX  23
H13C  2    0.962710    0.247351    0.327747    11.00000   -1.20000
H13D  2    0.937338    0.323241    0.353909    11.00000   -1.20000
AFIX   0
I1C   5    0.763988    0.815035    0.324773    11.00000    0.02571    0.04015 =
         0.03701   -0.01543   -0.00799    0.00351
I2C   5    0.866282    0.674577    0.282838    11.00000    0.01685    0.03195 =
         0.01479    0.00282    0.00065   -0.00314
I3C   5    1.013192    0.544949    0.238415    11.00000    0.03039    0.02847 =
         0.02628    0.00028    0.00766   -0.00629
I1D   5    0.623837    0.351516    0.530994    11.00000    0.01984    0.01722 =
         0.01854   -0.00076    0.00375   -0.00096
I1E   5    0.685212    0.848600    0.555918    11.00000    0.01239    0.01671 =
         0.02570   -0.00164    0.00104    0.00000
HKLF 4
REM  shelxt_a.res in P2(1)2(1)2(1)
REM R1 =  0.0288 for    5420 Fo > 4sig(Fo)  and  0.0351 for all    5927 data
REM    298 parameters refined using      0 restraints
END
WGHT      0.0155      0.0000
REM Highest difference peak  1.022,  deepest hole -0.713,  1-sigma level  0.141
Q1    1   1.1834  0.3542  0.1904  11.00000  0.05    1.02
Q2    1  -0.2574  0.8002  0.5339  11.00000  0.05    0.72
Q3    1   0.9851  0.0421  0.2070  11.00000  0.05    0.69
Q4    1   1.0817 -0.0014  0.2872  11.00000  0.05    0.64
Q5    1   0.6818  0.3021  0.5192  11.00000  0.05    0.64
Q6    1   0.9210 -0.0009  0.2489  11.00000  0.05    0.63
Q7    1   1.1450  0.1787  0.2790  11.00000  0.05    0.62
Q8    1   0.6730  0.3996  0.5459  11.00000  0.05    0.62
Q9    1   0.6105  0.3481  0.4728  11.00000  0.05    0.61
Q10   1   0.6214  0.3455  0.5859  11.00000  0.05    0.59
Q11   1   1.2436  0.3181  0.2303  11.00000  0.05    0.59
Q12   1  -0.3227  0.8466  0.5006  11.00000  0.05    0.58
Q13   1  -0.3751  0.8984  0.5574  11.00000  0.05    0.58
Q14   1   0.5815  0.3990  0.5083  11.00000  0.05    0.57
Q15   1   1.1132  0.1254  0.2272  11.00000  0.05    0.56
Q16   1   1.2028  0.1224  0.2146  11.00000  0.05    0.56
Q17   1   1.0204  0.1032  0.2491  11.00000  0.05    0.55
Q18   1   1.2789  0.1748  0.1813  11.00000  0.05    0.55
Q19   1   1.0041  0.2625  0.2663  11.00000  0.05    0.54
Q20   1   1.2528  0.1636  0.2541  11.00000  0.05    0.52
Q21   1   1.0881  0.2412  0.2236  11.00000  0.05    0.51
Q22   1   0.5610  0.2949  0.5295  11.00000  0.05    0.51
Q23   1  -0.1895  0.8544  0.5784  11.00000  0.05    0.51
Q24   1  -0.3870  0.7986  0.5575  11.00000  0.05    0.50
Q25   1   0.9930  0.1790  0.1792  11.00000  0.05    0.49
Q26   1   0.8697  0.0955  0.3873  11.00000  0.05    0.49
Q27   1  -0.1771  0.8591  0.5182  11.00000  0.05    0.48
Q28   1  -0.2067  0.9401  0.5871  11.00000  0.05    0.48
Q29   1   0.9946 -0.0005  0.2582  11.00000  0.05    0.48
Q30   1   0.4127  0.3037  0.4418  11.00000  0.05    0.48
Q31   1   0.9929 -0.0431  0.3063  11.00000  0.05    0.47
Q32   1   0.4172  0.4242  0.5223  11.00000  0.05    0.47
Q33   1  -0.3794  0.4584  0.5000  11.00000  0.05    0.47
Q34   1  -0.2550  0.9027  0.5483  11.00000  0.05    0.47
Q35   1   0.3539  0.5229  0.6257  11.00000  0.05    0.47
Q36   1   0.0553  0.6751  0.4876  11.00000  0.05    0.46
Q37   1  -0.1904  0.8405  0.4910  11.00000  0.05    0.46
Q38   1   0.7420  0.3621  0.5650  11.00000  0.05    0.46
Q39   1   0.6406  0.3416  0.6343  11.00000  0.05    0.46
Q40   1   1.1621  0.2660  0.1617  11.00000  0.05    0.45
Q41   1  -0.3028  0.6769  0.6004  11.00000  0.05    0.45
Q42   1  -0.3621  0.7652  0.5155  11.00000  0.05    0.45
Q43   1   1.1101  0.0276  0.2292  11.00000  0.05    0.45
Q44   1  -0.1169  0.5230  0.6392  11.00000  0.05    0.44
Q45   1   0.8686  0.0522  0.2295  11.00000  0.05    0.44
;
_shelx_res_checksum              40939
_shelxl_version_number           .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
N N1A -0.1054(7) 0.5162(3) 0.5064(3) 0.0120(13) Uani d 1
C C2A 0.0279(9) 0.4772(4) 0.4834(4) 0.0168(17) Uani d 1
O O2A 0.0156(6) 0.4559(3) 0.4217(3) 0.0192(12) Uani d 1
H H2A 0.1216 0.4132 0.4052 0.023 Uiso d 1
C C3A 0.1662(9) 0.4628(4) 0.5254(4) 0.0203(18) Uani d 1
H H3A 0.2598 0.4380 0.5096 0.024 Uiso calc 1
C C4A 0.1612(10) 0.4859(4) 0.5901(4) 0.0258(19) Uani d 1
H H4A 0.2533 0.4773 0.6183 0.031 Uiso calc 1
C C5A 0.0195(10) 0.5222(4) 0.6146(4) 0.0239(18) Uani d 1
H H5A 0.0156 0.5363 0.6591 0.029 Uiso calc 1
C C6A -0.1137(9) 0.5368(4) 0.5721(4) 0.0154(16) Uani d 1
C C7A -0.2664(9) 0.5773(4) 0.5958(4) 0.0202(18) Uani d 1
H H7A -0.2922 0.5632 0.6419 0.024 Uiso calc 1
C C8A -0.4224(8) 0.5627(4) 0.5527(4) 0.0206(18) Uani d 1
H H8A1 -0.4538 0.5142 0.5557 0.025 Uiso calc 1
H H8A2 -0.5185 0.5904 0.5676 0.025 Uiso calc 1
C C9A -0.3752(9) 0.5811(4) 0.4810(4) 0.0172(16) Uani d 1
H H9A -0.4771 0.5732 0.4535 0.021 Uiso calc 1
C C10A -0.2388(9) 0.5328(4) 0.4558(4) 0.0189(17) Uani d 1
H H10A -0.2922 0.4901 0.4412 0.023 Uiso calc 1
H H10B -0.1842 0.5536 0.4170 0.023 Uiso calc 1
C C11A -0.3348(9) 0.6582(4) 0.4772(4) 0.0201(17) Uani d 1
H H11A -0.2968 0.6693 0.4322 0.024 Uiso calc 1
H H11B -0.4383 0.6843 0.4858 0.024 Uiso calc 1
N N12A -0.2005(7) 0.6799(3) 0.5260(3) 0.0189(13) Uani d 1
H H12A -0.0910 0.6622 0.5111 0.023 Uiso calc 1
H H12B -0.1935 0.7301 0.5261 0.023 Uiso calc 1
C C13A -0.2314(9) 0.6558(4) 0.5955(4) 0.0186(17) Uani d 1
H H13A -0.3287 0.6802 0.6142 0.022 Uiso calc 1
H H13B -0.1323 0.6659 0.6230 0.022 Uiso calc 1
N N1B 0.4782(7) 0.3382(3) 0.3417(3) 0.0148(13) Uani d 1
C C2B 0.3642(9) 0.3895(4) 0.3596(4) 0.0179(17) Uani d 1
O O2B 0.2277(6) 0.3704(3) 0.3888(3) 0.0225(13) Uani d 1
C C3B 0.4088(9) 0.4594(4) 0.3434(4) 0.0207(18) Uani d 1
H H3B 0.3356 0.4956 0.3544 0.025 Uiso calc 1
C C4B 0.5593(10) 0.4722(4) 0.3120(4) 0.026(2) Uani d 1
H H4B 0.5900 0.5177 0.3026 0.031 Uiso calc 1
C C5B 0.6679(10) 0.4190(4) 0.2938(4) 0.0227(19) Uani d 1
H H5B 0.7695 0.4289 0.2716 0.027 Uiso calc 1
C C6B 0.6266(8) 0.3523(4) 0.3083(3) 0.0171(15) Uani d 1
C C7B 0.7433(9) 0.2931(4) 0.2887(4) 0.0230(18) Uani d 1
H H7B 0.8031 0.3059 0.2474 0.028 Uiso calc 1
C C8B 0.6421(9) 0.2271(4) 0.2755(4) 0.0253(19) Uani d 1
H H8B1 0.5610 0.2343 0.2394 0.030 Uiso calc 1
H H8B2 0.7183 0.1897 0.2631 0.030 Uiso calc 1
C C9B 0.5494(9) 0.2101(4) 0.3400(4) 0.0182(17) Uani d 1
H H9B 0.4845 0.1675 0.3321 0.022 Uiso calc 1
C C10B 0.4206(8) 0.2664(4) 0.3581(4) 0.0185(18) Uani d 1
H H10C 0.3146 0.2572 0.3345 0.022 Uiso calc 1
H H10D 0.3970 0.2637 0.4057 0.022 Uiso calc 1
C C11B 0.6782(9) 0.1946(4) 0.3956(4) 0.0241(19) Uani d 1
H H11C 0.6171 0.1855 0.4370 0.029 Uiso calc 1
H H11D 0.7421 0.1533 0.3841 0.029 Uiso calc 1
N N12B 0.7995(8) 0.2529(3) 0.4064(3) 0.0228(15) Uani d 1
H H12C 0.7392 0.2903 0.4285 0.027 Uiso calc 1
H H12D 0.8895 0.2375 0.4362 0.027 Uiso calc 1
C C13B 0.8787(9) 0.2802(4) 0.3440(4) 0.0229(18) Uani d 1
H H13C 0.9627 0.2474 0.3277 0.027 Uiso calc 1
H H13D 0.9373 0.3232 0.3539 0.027 Uiso calc 1
I I1C 0.76399(7) 0.81504(3) 0.32477(3) 0.03429(15) Uani d 1
I I2C 0.86628(6) 0.67458(3) 0.28284(2) 0.02120(12) Uani d 1
I I3C 1.01319(7) 0.54495(3) 0.23841(3) 0.02838(14) Uani d 1
I I1D 0.62384(6) 0.35152(3) 0.53099(2) 0.01853(11) Uani d 1
I I1E 0.68521(5) 0.84860(3) 0.55592(3) 0.01826(11) 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
N1A 0.008(3) 0.014(3) 0.014(3) 0.001(3) -0.002(2) 0.002(3)
C2A 0.015(4) 0.014(4) 0.021(4) 0.002(3) 0.000(3) 0.003(3)
O2A 0.014(3) 0.026(3) 0.018(3) 0.004(2) 0.000(2) -0.008(3)
C3A 0.012(4) 0.018(4) 0.030(4) 0.006(3) -0.003(4) 0.000(4)
C4A 0.024(4) 0.022(4) 0.032(5) 0.000(4) -0.011(4) 0.004(4)
C5A 0.030(5) 0.021(4) 0.020(4) -0.002(4) -0.006(4) -0.005(4)
C6A 0.019(4) 0.014(4) 0.014(4) 0.000(3) -0.001(3) -0.001(3)
C7A 0.026(4) 0.018(4) 0.017(4) 0.005(3) 0.003(3) 0.003(4)
C8A 0.011(4) 0.019(4) 0.032(4) 0.000(3) 0.008(3) -0.006(4)
C9A 0.010(3) 0.022(4) 0.020(4) 0.005(3) -0.007(3) -0.001(4)
C10A 0.019(4) 0.018(4) 0.019(4) 0.002(3) -0.004(3) -0.001(4)
C11A 0.017(4) 0.024(4) 0.019(4) 0.008(3) -0.005(3) -0.003(4)
N12A 0.018(3) 0.011(3) 0.028(3) 0.000(3) 0.005(3) -0.001(3)
C13A 0.017(4) 0.021(4) 0.017(4) 0.003(3) 0.004(3) 0.000(4)
N1B 0.012(3) 0.021(4) 0.011(3) 0.001(3) 0.001(3) 0.001(3)
C2B 0.017(4) 0.018(4) 0.018(4) 0.006(3) -0.005(3) -0.006(3)
O2B 0.013(3) 0.022(3) 0.033(3) 0.005(2) 0.005(2) -0.009(3)
C3B 0.023(4) 0.014(4) 0.025(4) 0.004(3) -0.011(4) 0.002(4)
C4B 0.034(5) 0.023(4) 0.021(4) -0.007(4) -0.006(4) 0.005(4)
C5B 0.019(4) 0.030(5) 0.019(4) -0.010(3) 0.002(3) 0.001(4)
C6B 0.012(3) 0.028(4) 0.011(3) -0.002(4) -0.001(3) -0.002(4)
C7B 0.015(4) 0.037(5) 0.018(4) 0.000(4) 0.004(3) -0.003(4)
C8B 0.015(4) 0.035(5) 0.026(4) 0.003(4) -0.006(4) -0.014(4)
C9B 0.016(4) 0.013(4) 0.025(4) 0.001(3) -0.002(3) -0.002(4)
C10B 0.012(4) 0.017(4) 0.026(4) -0.003(3) 0.003(3) -0.005(4)
C11B 0.023(4) 0.019(4) 0.030(5) 0.007(3) 0.000(4) 0.001(4)
N12B 0.022(3) 0.030(4) 0.017(3) 0.007(3) -0.001(3) -0.002(3)
C13B 0.010(3) 0.034(5) 0.025(4) -0.001(4) 0.001(4) -0.012(4)
I1C 0.0257(3) 0.0402(3) 0.0370(3) 0.0035(3) -0.0080(3) -0.0154(3)
I2C 0.0168(2) 0.0319(3) 0.0148(2) -0.0031(2) 0.0007(2) 0.0028(2)
I3C 0.0304(3) 0.0285(3) 0.0263(3) -0.0063(2) 0.0077(3) 0.0003(3)
I1D 0.0198(2) 0.0172(2) 0.0185(2) -0.0010(2) 0.0037(2) -0.0008(2)
I1E 0.0124(2) 0.0167(2) 0.0257(3) 0.00000(19) 0.0010(2) -0.0016(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C2A N1A C6A 121.1(6)
C2A N1A C10A 115.3(6)
C6A N1A C10A 123.6(6)
O2A C2A N1A 115.8(6)
O2A C2A C3A 124.2(7)
N1A C2A C3A 120.0(7)
C2A O2A H2A 114.8
C4A C3A C2A 118.7(7)
C4A C3A H3A 120.7
C2A C3A H3A 120.7
C3A C4A C5A 121.0(7)
C3A C4A H4A 119.5
C5A C4A H4A 119.5
C6A C5A C4A 119.2(7)
C6A C5A H5A 120.4
C4A C5A H5A 120.4
N1A C6A C5A 119.7(7)
N1A C6A C7A 119.2(6)
C5A C6A C7A 121.0(7)
C6A C7A C8A 111.3(6)
C6A C7A C13A 111.7(6)
C8A C7A C13A 108.8(6)
C6A C7A H7A 108.3
C8A C7A H7A 108.3
C13A C7A H7A 108.3
C9A C8A C7A 107.1(6)
C9A C8A H8A1 110.3
C7A C8A H8A1 110.3
C9A C8A H8A2 110.3
C7A C8A H8A2 110.3
H8A1 C8A H8A2 108.6
C10A C9A C8A 110.0(6)
C10A C9A C11A 116.2(6)
C8A C9A C11A 109.0(6)
C10A C9A H9A 107.1
C8A C9A H9A 107.1
C11A C9A H9A 107.1
N1A C10A C9A 113.9(6)
N1A C10A H10A 108.8
C9A C10A H10A 108.8
N1A C10A H10B 108.8
C9A C10A H10B 108.8
H10A C10A H10B 107.7
N12A C11A C9A 112.8(6)
N12A C11A H11A 109.0
C9A C11A H11A 109.0
N12A C11A H11B 109.0
C9A C11A H11B 109.0
H11A C11A H11B 107.8
C13A N12A C11A 114.0(5)
C13A N12A H12A 108.7
C11A N12A H12A 108.7
C13A N12A H12B 108.7
C11A N12A H12B 108.7
H12A N12A H12B 107.6
N12A C13A C7A 110.0(6)
N12A C13A H13A 109.7
C7A C13A H13A 109.7
N12A C13A H13B 109.7
C7A C13A H13B 109.7
H13A C13A H13B 108.2
C6B N1B C2B 122.2(6)
C6B N1B C10B 123.2(6)
C2B N1B C10B 114.5(5)
O2B C2B N1B 117.0(6)
O2B C2B C3B 125.6(7)
N1B C2B C3B 117.4(7)
C2B O2B H2A 120.0
C4B C3B C2B 119.2(7)
C4B C3B H3B 120.4
C2B C3B H3B 120.4
C3B C4B C5B 121.2(8)
C3B C4B H4B 119.4
C5B C4B H4B 119.4
C6B C5B C4B 120.2(7)
C6B C5B H5B 119.9
C4B C5B H5B 119.9
C5B C6B N1B 119.6(7)
C5B C6B C7B 121.2(7)
N1B C6B C7B 119.2(7)
C6B C7B C8B 111.3(6)
C6B C7B C13B 110.5(6)
C8B C7B C13B 110.1(7)
C6B C7B H7B 108.3
C8B C7B H7B 108.3
C13B C7B H7B 108.3
C9B C8B C7B 106.5(6)
C9B C8B H8B1 110.4
C7B C8B H8B1 110.4
C9B C8B H8B2 110.4
C7B C8B H8B2 110.4
H8B1 C8B H8B2 108.6
C8B C9B C10B 111.2(6)
C8B C9B C11B 110.1(6)
C10B C9B C11B 113.7(6)
C8B C9B H9B 107.1
C10B C9B H9B 107.1
C11B C9B H9B 107.1
N1B C10B C9B 114.2(6)
N1B C10B H10C 108.7
C9B C10B H10C 108.7
N1B C10B H10D 108.7
C9B C10B H10D 108.7
H10C C10B H10D 107.6
N12B C11B C9B 112.2(6)
N12B C11B H11C 109.2
C9B C11B H11C 109.2
N12B C11B H11D 109.2
C9B C11B H11D 109.2
H11C C11B H11D 107.9
C13B N12B C11B 114.4(6)
C13B N12B H12C 108.7
C11B N12B H12C 108.7
C13B N12B H12D 108.7
C11B N12B H12D 108.7
H12C N12B H12D 107.6
N12B C13B C7B 111.6(6)
N12B C13B H13C 109.3
C7B C13B H13C 109.3
N12B C13B H13D 109.3
C7B C13B H13D 109.3
H13C C13B H13D 108.0
I3C I2C I1C 172.03(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1A C2A 1.367(9)
N1A C6A 1.372(9)
N1A C10A 1.488(9)
C2A O2A 1.302(9)
C2A C3A 1.396(10)
O2A H2A 1.2163
C3A C4A 1.368(11)
C3A H3A 0.9300
C4A C5A 1.400(11)
C4A H4A 0.9300
C5A C6A 1.373(10)
C5A H5A 0.9300
C6A C7A 1.505(10)
C7A C8A 1.521(10)
C7A C13A 1.543(10)
C7A H7A 0.9800
C8A C9A 1.520(11)
C8A H8A1 0.9700
C8A H8A2 0.9700
C9A C10A 1.505(10)
C9A C11A 1.525(10)
C9A H9A 0.9800
C10A H10A 0.9700
C10A H10B 0.9700
C11A N12A 1.494(9)
C11A H11A 0.9700
C11A H11B 0.9700
N12A C13A 1.481(9)
N12A H12A 0.9700
N12A H12B 0.9700
C13A H13A 0.9700
C13A H13B 0.9700
N1B C6B 1.367(8)
N1B C2B 1.380(9)
N1B C10B 1.496(9)
C2B O2B 1.272(9)
C2B C3B 1.432(10)
O2B H2A 1.2163
C3B C4B 1.357(11)
C3B H3B 0.9300
C4B C5B 1.383(11)
C4B H4B 0.9300
C5B C6B 1.359(10)
C5B H5B 0.9300
C6B C7B 1.515(10)
C7B C8B 1.524(10)
C7B C13B 1.550(10)
C7B H7B 0.9800
C8B C9B 1.514(11)
C8B H8B1 0.9700
C8B H8B2 0.9700
C9B C10B 1.526(9)
C9B C11B 1.529(10)
C9B H9B 0.9800
C10B H10C 0.9700
C10B H10D 0.9700
C11B N12B 1.488(9)
C11B H11C 0.9700
C11B H11D 0.9700
N12B C13B 1.488(9)
N12B H12C 0.9700
N12B H12D 0.9700
C13B H13C 0.9700
C13B H13D 0.9700
I1C I2C 2.9506(8)
I2C I3C 2.8950(8)
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
O2A H2A O2B . 1.22 1.22 2.433(7) 180.0
C9A H9A I1E 4_366 0.98 3.05 3.771(7) 131.5
N12A H12A I1E 4_466 0.97 2.55 3.478(6) 159.9
N12A H12B I1E 1_455 0.97 2.55 3.432(6) 151.2
C5B H5B I3C . 0.93 3.02 3.801(7) 142.9
N12B H12C I1D . 0.97 2.53 3.421(6) 153.0
N12B H12D I1D 4_556 0.97 2.60 3.475(6) 150.6
C13B H13C I2C 3_745 0.97 2.94 3.816(8) 150.8
C13B H13D O2B 1_655 0.97 2.55 3.361(9) 141.7
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
C6A N1A C2A O2A 174.6(6)
C10A N1A C2A O2A -4.3(9)
C6A N1A C2A C3A -5.7(11)
C10A N1A C2A C3A 175.3(6)
O2A C2A C3A C4A -177.6(7)
N1A C2A C3A C4A 2.8(11)
C2A C3A C4A C5A 1.1(11)
C3A C4A C5A C6A -2.2(12)
C2A N1A C6A C5A 4.5(10)
C10A N1A C6A C5A -176.6(7)
C2A N1A C6A C7A -177.6(6)
C10A N1A C6A C7A 1.3(10)
C4A C5A C6A N1A -0.6(11)
C4A C5A C6A C7A -178.4(7)
N1A C6A C7A C8A 25.3(9)
C5A C6A C7A C8A -156.8(7)
N1A C6A C7A C13A -96.6(8)
C5A C6A C7A C13A 81.3(9)
C6A C7A C8A C9A -57.9(8)
C13A C7A C8A C9A 65.7(7)
C7A C8A C9A C10A 65.9(7)
C7A C8A C9A C11A -62.6(7)
C2A N1A C10A C9A -174.7(6)
C6A N1A C10A C9A 6.4(9)
C8A C9A C10A N1A -40.0(8)
C11A C9A C10A N1A 84.4(8)
C10A C9A C11A N12A -70.3(8)
C8A C9A C11A N12A 54.7(8)
C9A C11A N12A C13A -49.6(8)
C11A N12A C13A C7A 51.2(8)
C6A C7A C13A N12A 63.7(8)
C8A C7A C13A N12A -59.6(8)
C6B N1B C2B O2B 177.9(6)
C10B N1B C2B O2B 1.6(9)
C6B N1B C2B C3B -1.7(10)
C10B N1B C2B C3B -178.1(6)
O2B C2B C3B C4B -179.9(7)
N1B C2B C3B C4B -0.3(11)
C2B C3B C4B C5B 1.7(12)
C3B C4B C5B C6B -1.1(12)
C4B C5B C6B N1B -0.9(11)
C4B C5B C6B C7B 179.9(7)
C2B N1B C6B C5B 2.3(10)
C10B N1B C6B C5B 178.4(7)
C2B N1B C6B C7B -178.5(6)
C10B N1B C6B C7B -2.4(10)
C5B C6B C7B C8B -150.2(7)
N1B C6B C7B C8B 30.6(9)
C5B C6B C7B C13B 87.1(9)
N1B C6B C7B C13B -92.1(7)
C6B C7B C8B C9B -60.1(8)
C13B C7B C8B C9B 62.9(7)
C7B C8B C9B C10B 63.7(7)
C7B C8B C9B C11B -63.4(8)
C6B N1B C10B C9B 5.3(10)
C2B N1B C10B C9B -178.3(6)
C8B C9B C10B N1B -36.7(9)
C11B C9B C10B N1B 88.3(8)
C8B C9B C11B N12B 56.7(8)
C10B C9B C11B N12B -68.9(8)
C9B C11B N12B C13B -48.6(8)
C11B N12B C13B C7B 47.8(8)
C6B C7B C13B N12B 67.9(8)
C8B C7B C13B N12B -55.5(8)

_cod_database_fobs_code 2021289