#------------------------------------------------------------------------------
#$Date: 2021-10-14 05:24:56 +0300 (Thu, 14 Oct 2021) $
#$Revision: 269934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243931.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_2243931
loop_
_publ_author_name
'Martens, Viktor'
'G\"orls, Helmar'
'Imhof, Wolfgang'
_publ_section_title
;
 Crystal structure of 2-oxo-1,2-diphenylethyl diisopropylcarbamate
;
_journal_coeditor_code           WM5618
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021010367
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C21 H25 N O3'
_chemical_formula_moiety         'C21 H25 N O3'
_chemical_formula_sum            'C21 H25 N O3'
_chemical_formula_weight         339.42
_chemical_name_systematic
;
2-Oxo-1,2-diphenylethyl diisopropylcarbamate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.310(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7976(5)
_cell_length_b                   5.9184(3)
_cell_length_c                   19.5340(8)
_cell_measurement_reflns_used    18477
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.466
_cell_measurement_theta_min      1.653
_cell_volume                     1826.33(13)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18477
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         1.653
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.246
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0685
_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^)+2.2197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                7092
_reflns_number_total             8221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5618sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2243931
_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   0.991
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_file
;
  -2   0   0 1360.11 90.6671   1
  -2   0   0 1362.11 76.0887   2
   2   0   0 1358.43 75.3800   2
  -3   0   0 -0.3842 0.93914   2
  -3   0   0 1.10794 0.80303   1
   3   0   0 1.86772 0.73980   4
   3   0   0 0.70005 0.76212   2
   3   0   0 1.14824 0.56261   1
   3   0   0 1.88363 0.87117   1
  -4   0   0 309.542 19.7992   1
  -4   0   0 312.962 17.1559   2
   4   0   0 296.934 16.6199   2
   4   0   0 318.068 18.5961   4
   4   0   0 318.883 27.6158   1
   4   0   0 301.808 16.9253   1
   5   0   0 5.36717 1.10904   1
  -5   0   0 3.79868 1.05919   2
   5   0   0 4.93616 1.15825   3
  -5   0   0 6.01912 1.07983   1
   5   0   0 4.64445 1.06688   1
   5   0   0 3.44452 0.92992   2
   6   0   0 89.9297 6.37260   2
   6   0   0 86.9019 6.26992   4
  -6   0   0 75.0943 5.21940   1
   6   0   0 81.8535 5.03978   1
  -6   0   0 81.6195 5.16174   2
   6   0   0 80.1740 5.91163   3
   6   0   0 84.0977 8.53174   1
   7   0   0 17.6840 2.57012   1
   7   0   0 15.1382 1.79239   1
   7   0   0 14.4234 1.82193   4
  -7   0   0 14.2073 1.73984   1
   7   0   0 19.8855 2.36555   3
   7   0   0 19.1886 2.28690   2
   8   0   0 1043.53 85.4220   4
   8   0   0 1028.88 90.2266   1
   8   0   0 1024.96 65.1523   3
   8   0   0 1018.93 109.669   1
   9   0   0 22.9118 3.22585   1
   9   0   0 25.3929 2.91178   1
  -9   0   0 28.8015 3.50003   1
   9   0   0 26.7718 2.96109   3
 -10   0   0 942.600 94.4302   1
  10   0   0 1003.65 118.058   1
  10   0   0 947.138 72.0569   3
 -10   0   0 941.263 104.367   1
 -11   0   0 1.46539 1.71852   1
  12   0   0 18.4921 3.06627   3
 -12   0   0 19.2118 2.76478   1
  12   0   0 19.8698 4.61519   1
  13   0   0 -0.7793 2.25164   3
  13   0   0 -0.8925 2.07050   1
 -13   0   0 -0.9941 1.74045   1
 -14   0   0 100.243 8.80911   1
  14   0   0 124.724 10.9228   3
  15   0   0 15.7876 3.94480   3
 -15   0   0 16.3678 2.86557   1
  16   0   0 2.28296 3.46997   3
 -16   0   0 1.91679 2.34751   1
 -17   0   0 1.45443 2.36370   1
  17   0   0 3.32353 3.30226   3
  18   0   0 95.2265 12.6146   3
  19   0   0 8.71023 3.86479   3
   0  -1   0 2.88796 1.74665   1
   0  -1   0 1.71553 1.64399   1
   0   1   0 -0.7181 1.20165   1
   0   1   0 1.31176 2.12687   1
   1  -1   0 9715.83 515.499   1
  -1  -1   0 9556.25 534.844   1
  -1  -1   0 9882.97 562.409   1
   1  -1   0 9999.99 586.827   1
   1   1   0 9866.25 533.799   1
  -1   1   0 9721.85 563.299   1
   1   1   0 9257.65 563.736   1
  -1   1   0 9437.10 530.708   1
   2  -1   0 49.3505 3.87922   1
  -2  -1   0 41.6596 3.99324   1
  -2  -1   0 44.1083 3.95673   1
   2  -1   0 57.0564 3.51028   1
  -2   1   0 43.1979 3.54997   1
   2   1   0 51.1479 3.96323   1
  -2   1   0 50.3739 4.31440   1
   2   1   0 44.8825 4.04460   1
  -3  -1   0 303.341 16.6162   1
   3  -1   0 335.111 17.2562   2
   3  -1   0 290.887 17.7123   1
   3  -1   0 315.866 21.1377   1
  -3  -1   0 319.852 18.0054   4
  -3  -1   0 336.354 20.1005   1
  -3   1   0 331.597 19.5328   1
   3   1   0 330.748 22.5034   1
   3   1   0 309.298 19.5389   1
  -3   1   0 331.359 21.4821   1
  -3   1   0 336.426 18.5465   2
  -4  -1   0 11.4746 2.18642   1
   4  -1   0 15.5263 1.84349   2
   4  -1   0 15.7877 1.47764   1
  -4  -1   0 13.7297 1.26878   4
  -4  -1   0 10.5425 2.00991   1
  -4   1   0 19.2844 2.50772   1
   4   1   0 13.4960 2.41646   1
  -4   1   0 17.6016 1.94287   1
   4   1   0 22.0846 2.50504   1
  -5  -1   0 19.3515 2.19733   3
   5  -1   0 21.3419 2.50018   1
  -5  -1   0 20.2362 1.49201   4
   5  -1   0 17.0560 1.69949   1
  -5  -1   0 14.7134 2.43932   1
  -5  -1   0 16.9652 2.42319   1
  -5   1   0 18.1411 1.63294   1
  -5   1   0 15.2790 2.22337   1
   5   1   0 17.7529 2.08929   1
  -5   1   0 16.9533 1.91652   2
   6  -1   0 13.8201 2.40261   2
   6  -1   0 14.3756 1.89906   1
  -6  -1   0 12.9186 2.40843   1
  -6  -1   0 11.1299 1.57077   4
   6  -1   0 13.0495 1.61039   1
  -6   1   0 15.7144 2.27494   2
   6   1   0 14.3844 1.69233   4
  -6   1   0 19.5709 2.02584   1
  -6   1   0 15.4709 2.01519   1
   6   1   0 14.3652 3.30853   1
   6   1   0 16.5195 2.21352   1
  -7  -1   0 524.444 36.2098   4
  -7  -1   0 636.642 58.3649   1
  -7  -1   0 601.368 42.6030   1
   7  -1   0 640.568 39.3145   1
   7  -1   0 589.856 69.2315   1
  -7  -1   0 605.635 36.7123   3
   7  -1   0 610.623 39.6731   2
  -7   1   0 645.978 36.6011   2
  -7   1   0 609.146 34.1415   1
   7   1   0 671.152 65.0127   1
   7   1   0 671.577 44.1749   4
   7   1   0 640.108 43.9146   1
  -8  -1   0 18.1685 2.86676   1
  -8  -1   0 15.3236 2.44439   1
   8  -1   0 13.1125 2.04004   1
   8  -1   0 11.6992 2.18264   1
   8   1   0 13.2636 1.73826   4
  -8   1   0 11.5533 2.21931   2
  -9  -1   0 445.426 36.1516   1
   9  -1   0 444.695 37.5397   1
  -9  -1   0 449.714 28.3312   1
   9  -1   0 425.140 53.1610   1
  -9   1   0 405.810 23.5748   2
   9   1   0 424.898 42.8584   1
  -9   1   0 445.495 32.5971   1
   9   1   0 445.743 49.5047   4
 -10  -1   0 18.5123 2.93725   1
  10  -1   0 19.6462 3.41677   1
 -10  -1   0 15.6022 2.54521   1
  10   1   0 13.7572 3.94347   1
  10   1   0 14.5782 2.38486   4
 -10   1   0 18.8237 2.28272   1
 -10   1   0 21.5512 2.15232   2
 -11  -1   0 183.789 17.9804   1
  11  -1   0 186.091 22.6381   1
 -11  -1   0 158.478 14.5302   1
 -11   1   0 183.555 13.3460   2
 -11   1   0 152.736 12.6892   1
  11   1   0 182.196 18.3697   1
  12  -1   0 0.36044 1.81735   1
 -12   1   0 3.45814 2.41920   2
 -12   1   0 1.34034 1.21261   1
  12   1   0 1.69428 3.14760   1
 -13  -1   0 354.226 28.1318   1
  13  -1   0 373.178 29.6929   3
  13  -1   0 365.673 43.5070   1
 -13  -1   0 348.376 35.8403   1
 -13   1   0 336.711 40.1647   1
  13   1   0 350.599 39.9326   1
 -13   1   0 372.495 31.2226   2
 -14  -1   0 27.4497 4.27479   1
  14  -1   0 37.1293 4.85039   3
 -15  -1   0 14.6511 3.53779   1
  15  -1   0 13.7515 3.71290   3
 -15   1   0 11.5025 2.73646   1
 -16  -1   0 13.1143 3.67917   1
  16  -1   0 19.1300 4.46997   3
 -16   1   0 17.5071 3.01059   1
 -17  -1   0 7.88462 3.90145   1
  18  -1   0 17.3455 4.64655   3
 -18  -1   0 18.2456 3.64116   1
  19  -1   0 31.9807 4.76271   3
  20  -1   0 12.2331 4.59531   3
   0  -2   0 395.710 24.7971   1
   0  -2   0 427.382 28.8830   1
   0   2   0 377.211 28.8995   1
   0   2   0 384.230 23.5939   1
  -1  -2   0 51.8537 4.86818   1
   1  -2   0 67.3104 5.54477   1
   1  -2   0 62.8678 5.32477   1
  -1  -2   0 49.2849 5.96856   1
   1   2   0 59.8287 5.91284   1
   1   2   0 50.4874 4.69743   1
  -1   2   0 56.7063 5.44851   1
  -1   2   0 57.9743 4.41147   1
   2  -2   0 1371.41 85.0672   1
   2  -2   0 1386.66 75.9923   1
  -2  -2   0 1248.29 82.9512   1
  -2  -2   0 1347.87 89.6031   1
  -2   2   0 1324.06 78.4752   1
   2   2   0 1352.38 84.7238   1
   2   2   0 1343.01 73.9431   1
  -2   2   0 1337.01 82.7304   1
  -3  -2   0 91.6020 7.65039   1
   3  -2   0 80.0171 7.63404   1
  -3  -2   0 91.6472 8.13681   1
   3  -2   0 93.4558 6.64784   1
  -3   2   0 95.7165 7.09918   1
   3   2   0 90.5487 7.25273   1
  -3   2   0 102.841 8.04737   1
   3   2   0 112.972 8.10545   1
   4  -2   0 53.2262 4.79350   1
  -4  -2   0 48.1954 5.61532   1
   4  -2   0 46.2868 4.61531   1
  -4  -2   0 48.3908 5.02189   1
  -4   2   0 39.4293 4.42164   2
  -4   2   0 36.1978 4.74578   1
   4   2   0 40.6539 4.59929   1
   4   2   0 48.2000 5.52621   1
  -5  -2   0 110.266 7.42973   4
  -5  -2   0 104.082 10.3054   1
   5  -2   0 107.937 11.2916   1
  -5  -2   0 97.7819 8.43254   1
   5  -2   0 92.4105 7.05699   1
   5   2   0 104.711 9.74998   1
  -5   2   0 115.726 8.10768   1
  -5   2   0 115.405 8.14347   2
  -5   2   0 114.379 11.2350   1
   6  -2   0 1331.66 82.3668   1
  -6  -2   0 1228.47 96.4764   4
  -6  -2   0 1290.67 89.6926   1
  -6  -2   0 1301.86 95.7140   1
   6  -2   0 1246.49 102.344   1
  -6   2   0 1272.42 88.3139   1
  -6   2   0 1266.88 95.5917   1
  -6   2   0 1320.48 72.2009   2
   6   2   0 1362.21 71.2825   1
  -7  -2   0 9.04480 3.12989   1
  -7  -2   0 6.71067 2.40344   1
  -7  -2   0 12.1894 1.34395   4
  -7   2   0 14.5395 2.30784   1
  -7   2   0 11.4030 2.27966   1
   7   2   0 22.4503 4.65331   1
  -7   2   0 14.2189 2.69040   2
  -8  -2   0 18.8374 3.78165   1
   8  -2   0 16.4384 2.73095   1
  -8  -2   0 17.4666 1.81517   4
  -8  -2   0 19.1131 3.97609   1
  -8   2   0 27.3868 3.30274   1
  -8   2   0 20.3799 3.22493   2
   8   2   0 27.9847 5.29465   1
  -9  -2   0 3.98599 2.61484   1
   9  -2   0 0.93166 1.17557   1
  -9  -2   0 0.58801 1.04783   4
  -9  -2   0 -1.2422 2.06477   1
  -9   2   0 1.58329 1.56963   2
  -9   2   0 0.48718 1.46368   1
  -9   2   0 -0.7060 1.26898   1
 -10  -2   0 88.7656 9.01079   1
  10  -2   0 108.833 10.8124   1
 -10  -2   0 86.0225 9.16709   1
 -10   2   0 91.8451 7.00315   2
  10   2   0 70.4656 9.07217   1
 -10   2   0 84.1543 8.03473   1
 -10   2   0 98.8006 8.16509   1
 -11  -2   0 34.5878 6.41178   1
  11  -2   0 37.5004 4.80824   1
 -11   2   0 28.0273 4.14778   2
 -11   2   0 32.6830 3.81430   1
  11   2   0 43.1841 7.52207   1
 -11   2   0 29.9552 3.09528   1
 -12  -2   0 34.9291 4.92205   1
  12  -2   0 33.8012 7.04205   1
 -12   2   0 32.4994 4.35818   2
 -12   2   0 35.9101 3.24814   1
  12   2   0 41.5635 8.34084   1
 -13  -2   0 6.15646 3.23507   1
 -13   2   0 6.19789 1.97370   1
  13   2   0 6.11225 4.85056   1
 -13   2   0 6.10812 2.75604   2
 -14  -2   0 103.296 11.7725   1
 -14   2   0 117.760 10.3341   2
 -14   2   0 113.480 11.7494   1
 -15  -2   0 30.7124 6.38170   1
 -15   2   0 49.7904 6.48354   2
 -15   2   0 40.0864 4.95006   1
 -16  -2   0 53.6825 7.14194   1
 -16   2   0 46.5084 4.71050   1
  17  -2   0 5.40782 3.97346   3
 -17  -2   0 3.40917 3.51981   1
 -17   2   0 3.61562 3.13810   2
  18  -2   0 17.4447 4.36821   3
 -18  -2   0 25.7112 5.66270   1
   0  -3   0 4.82435 2.53725   1
   0   3   0 -2.7420 3.39159   1
  -1  -3   0 521.352 37.8515   1
   1  -3   0 494.494 30.0829   1
  -1   3   0 513.300 31.2209   1
   1   3   0 457.879 31.5412   1
  -1   3   0 550.300 43.3215   1
  -2  -3   0 2.25929 2.75315   1
   2  -3   0 2.21562 2.58121   1
  -2   3   0 -2.6698 3.26359   1
   2   3   0 3.83746 3.23391   1
  -2   3   0 3.62142 2.39863   1
   3  -3   0 531.371 40.1420   1
  -3  -3   0 493.140 39.2228   1
   3   3   0 531.327 34.6486   1
  -3   3   0 452.506 37.2647   1
  -3   3   0 510.178 36.1591   1
  -4  -3   0 104.178 8.37497   1
   4  -3   0 87.7220 6.79526   1
   4   3   0 92.4053 9.38028   1
  -4   3   0 109.305 9.66101   1
  -4   3   0 94.4457 7.49963   1
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   5  -3   0 533.755 34.2419   1
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   9  -1  -1 139.746 17.8364   1
   9  -1  -1 177.593 17.6413   1
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   9   1  -1 173.270 21.1723   4
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   9   1  -1 171.903 17.0213   1
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   8  -1  -1 100.685 11.5128   1
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   8   1  -1 113.014 9.07044   1
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   8   1  -1 146.688 11.1043   1
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   7  -1  -1 132.996 13.1189   1
   7  -1  -1 166.480 11.1925   1
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   7   1  -1 164.608 13.7856   1
   7   1  -1 179.574 12.5040   1
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   6  -1  -1 1074.80 71.7814   4
   6  -1  -1 984.891 69.0529   1
   6  -1  -1 916.892 78.3601   1
   6  -1  -1 1013.01 62.4459   2
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   6   1  -1 1066.68 67.9616   1
   6   1  -1 956.840 61.4897   1
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   5  -1  -1 1305.87 85.0204   1
   5  -1  -1 1315.65 97.0883   1
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   5  -1  -1 1343.55 87.7194   4
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   5   1  -1 1374.35 84.2513   1
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   5   1  -1 1274.57 89.7314   1
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   4  -1  -1 857.157 51.2060   1
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   4  -1  -1 848.916 47.2296   2
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   4   1  -1 863.278 50.7809   1
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   4   1  -1 694.988 49.8574   1
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   3  -1  -1 1466.13 87.7485   1
   3  -1  -1 1395.30 74.6266   2
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   3   1  -1 1351.28 82.8462   1
   3   1  -1 1300.48 80.1214   1
   2  -1  -1 391.271 23.1712   1
   2  -1  -1 379.874 21.9975   1
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   2   1  -1 362.480 28.8502   1
   2   1  -1 376.799 20.9061   1
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   1   1  -1 668.198 34.8333   1
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   1   1  -1 663.454 43.3525   1
   0  -1   1 40.3033 3.21669   1
   0  -1  -1 52.3288 3.93050   1
   0  -1  -1 44.3065 4.17176   1
   0  -1   1 46.1146 3.30462   1
   0   1   1 41.4515 3.18506   1
   0   1  -1 39.2718 4.18767   1
   0   1  -1 42.2942 3.39300   1
   0   1   1 38.3168 3.99826   1
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   1  -1   1 486.619 27.9949   1
   1  -1   1 474.536 28.0257   1
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  -1   1  -1 468.155 24.0790   1
   1   1   1 429.459 24.9903   1
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   1   1   1 444.196 24.8400   1
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   2  -1   1 551.597 33.4779   1
   2  -1   1 553.713 34.0415   1
   2   1   1 553.627 35.8684   1
  -2   1  -1 543.896 29.7052   1
   2   1   1 562.779 32.7206   1
  -2   1  -1 588.274 29.7301   1
   3  -1   1 1204.17 69.2292   1
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   3  -1   1 1226.83 107.792   1
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   3   1   1 1243.62 80.1515   1
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   3   1   1 1245.34 75.9318   1
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   4  -1   1 763.159 41.7721   2
   4  -1   1 819.273 74.9158   1
   4  -1   1 821.848 57.1307   1
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   4   1   1 798.425 57.1310   1
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   4   1   1 763.273 42.4563   1
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   4   1   1 780.011 62.2031   4
   5  -1   1 1097.22 74.5647   1
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   5  -1   1 1013.47 79.3533   2
   5  -1   1 1106.99 105.027   1
   5   1   1 1109.85 81.7944   1
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   5   1   1 1153.91 89.8963   4
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   5   1   1 1047.05 77.6964   1
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   6  -1   1 876.431 89.5723   1
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   6  -1   1 906.891 51.8374   1
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   6   1   1 914.208 80.5287   4
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   6   1   1 853.925 57.1627   1
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   6   1   1 914.960 65.0922   1
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   7  -1   1 130.005 10.9838   2
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   7  -1   1 148.911 13.5306   1
   7  -1   1 156.477 11.1350   1
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   7   1   1 164.475 14.0308   1
   7   1   1 133.741 12.9937   1
   7   1   1 145.030 13.3657   4
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   8   1   1 140.505 12.5560   4
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   9  -1   1 172.161 16.6586   1
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   9   1   1 181.406 21.5565   1
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   9   1   1 175.791 19.3144   4
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   7   2  -1 104.657 9.32651   1
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   6  -2  -1 503.137 31.7974   1
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   6   2  -1 522.902 36.5330   1
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   3   2  -1 413.510 26.5921   1
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   1   2  -1 413.035 26.0868   1
   1   2  -1 391.598 24.2160   1
   0  -2  -1 19.7420 4.01844   1
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   0   2  -1 15.6159 3.11239   1
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   1  -2   1 506.879 32.0582   1
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   1   2   1 437.784 28.8195   1
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   2  -2   1 182.994 13.9542   1
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   2   2   1 176.794 14.1696   1
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   3  -2   1 424.597 25.2229   1
   3  -2   1 443.913 25.5294   1
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   3   2   1 452.124 28.4333   1
   3   2   1 442.069 26.7660   1
   4  -2   1 314.703 26.7985   1
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   4  -2   1 326.364 22.6626   1
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   4   2   1 326.164 21.6922   1
   4   2   1 334.696 20.9587   1
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   5  -2   1 763.204 47.3570   1
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   5  -2   1 789.824 50.1084   1
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   5   2   1 819.993 50.1043   1
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   6  -2   1 556.806 34.1158   1
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   6   2   1 579.982 36.3133   1
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   7  -2   1 73.7869 6.54183   1
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  -7   2  -1 64.1122 6.24848   1
   7   2   1 66.8641 7.19704   1
  -7   2  -1 62.1189 5.08218   2
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   8  -2   1 175.601 20.1521   1
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  -8   2  -1 191.399 16.4662   1
  -8   2  -1 193.265 14.2528   1
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   8   2   1 175.689 14.2913   1
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   8   4   1 172.126 34.1002   1
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   5  -5  -1 106.328 8.84838   1
   5   5  -1 85.9957 10.8756   1
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   4   5  -1 337.619 22.3808   1
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   5  -5   1 129.312 11.4521   1
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   6   5   1 85.1019 11.5213   1
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   4   1  -2 811.517 51.3442   1
  -4   1   2 927.698 51.6309   2
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   3  -1  -2 1864.44 143.650   1
   3  -1  -2 1917.15 115.765   4
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   3  -1  -2 1714.69 97.7725   2
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   3  -1  -2 1957.12 116.588   1
   3   1  -2 1942.86 154.499   1
   3   1  -2 2064.42 105.358   1
  -3   1   2 1849.26 106.878   2
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   2  -1  -2 949.563 52.2003   1
   2  -1  -2 946.545 54.2131   1
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   1  -1  -2 768.843 44.7943   1
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   3  -1   2 2217.66 131.249   1
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   3   1   2 2238.58 123.042   1
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   4   1   2 1188.74 71.8300   1
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   5   1   2 582.158 43.1751   1
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   5   1   2 538.365 36.4166   4
   5   1   2 534.651 35.7397   1
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   6  -1   2 436.249 51.4999   1
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   6  -1   2 416.640 28.2341   2
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   6   1   2 475.940 38.4886   4
  -6   1  -2 434.553 27.0600   2
   6   1   2 422.500 41.4820   1
   6   1   2 433.352 38.2824   1
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   7  -1   2 533.288 39.7940   1
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   7  -1   2 579.887 39.9692   2
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   7  -1   2 595.660 65.3175   1
  -7   1  -2 573.279 29.1568   1
   7   1   2 542.409 45.2126   1
   7   1   2 561.809 42.9016   4
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   8  -1   2 21.8217 2.93647   1
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   8   1   2 18.3972 1.86108   4
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   9  -1   2 22.4086 3.49240   1
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   9   2  -2 20.2595 4.26233   1
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   8  -2  -2 21.4818 2.52515   1
   8   2  -2 32.2168 6.50241   1
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   7  -2  -2 604.504 48.5180   1
   7  -2  -2 629.002 50.0335   1
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   7   2  -2 621.045 50.6787   1
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   6  -2  -2 127.275 10.9931   1
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   6   2  -2 122.519 10.0719   1
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   4   2  -2 86.3344 7.50120   1
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   3  -2  -2 281.972 16.0756   1
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   3  -2  -2 264.412 16.9677   1
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   3   2  -2 271.249 23.4810   1
  -3   2   2 273.628 19.4518   1
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   3   2  -2 285.239 18.5955   1
   2  -2  -2 973.684 53.4616   4
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   2  -2  -2 931.161 55.5735   1
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   2   2  -2 876.215 52.2927   1
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   1  -2  -2 753.721 40.1914   1
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   1   2  -2 718.745 44.8419   1
   1   2  -2 707.334 45.6224   1
   0  -2   2 455.131 30.6996   1
   0  -2  -2 472.014 26.3909   1
   0  -2  -2 431.287 30.8724   1
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   0   2  -2 469.661 29.4279   1
   0   2  -2 471.507 27.9513   1
   0   2   2 464.859 29.3018   1
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   1  -2   2 747.070 42.3724   1
   1  -2   2 742.111 46.3184   1
   1   2   2 753.376 45.8551   1
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   1   2   2 780.265 45.8661   1
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   2   2   2 1293.62 70.1908   1
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   3  -2   2 191.850 14.6413   1
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   3  -2   2 185.928 15.1557   1
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   3   2   2 200.526 12.8179   1
   3   2   2 189.951 13.4857   1
   4  -2   2 122.990 9.31989   1
   4  -2   2 156.460 9.51066   1
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   4   2   2 134.710 12.2177   1
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   5  -2   2 81.1528 5.41769   1
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   6   2   2 65.2574 10.2726   1
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   7  -2   2 510.899 40.6618   1
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   7   2   2 460.533 31.2762   1
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   8   2   2 9.47056 3.99350   1
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   4  -5  -2 260.994 19.2570   1
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   9   0  -5 58.9442 5.15478   3
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   8   0  -5 221.371 16.4046   3
  -8   0   5 201.027 13.2648   4
  -7   0   5 438.336 27.6505   2
   7   0  -5 428.230 26.8439   3
  -7   0   5 479.160 28.1218   4
   6   0  -5 453.718 24.4101   3
   6   0  -5 458.110 33.3223   1
  -6   0   5 402.026 25.1284   4
  -6   0   5 436.652 24.5299   2
  -6   0   5 422.278 25.5663   1
   6   0  -5 456.938 24.6468   1
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   6   0  -5 430.570 34.8678   2
   5   0  -5 30.5282 3.07246   1
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  -5   0   5 31.9745 2.54148   4
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   5   0  -5 26.0576 2.00802   1
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   4   0  -5 283.675 16.5916   3
   4   0  -5 308.894 20.2328   1
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   4   0  -5 303.788 16.2277   1
   4   0  -5 304.179 17.5770   2
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   3   0  -5 83.5342 5.46273   2
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   3   0  -5 95.9509 5.66568   3
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   2   0  -5 3845.73 205.770   3
   2   0  -5 3987.70 228.594   2
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   2   0  -5 3849.83 242.266   1
   2   0  -5 3892.32 215.786   1
  -2   0   5 3822.44 241.875   2
   1   0  -5 2001.15 112.470   1
   1   0  -5 1958.65 109.647   3
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   1   0  -5 2008.72 118.963   1
  -1   0   5 1995.86 111.797   1
   1   0  -5 1953.30 108.336   2
  -1   0   5 1968.44 134.002   1
   0   0  -5 15.7184 1.70445   2
   0   0   5 14.0109 0.99141   2
   0   0   5 17.8734 1.78076   1
   0   0   5 13.4922 2.12942   1
   0   0  -5 16.9925 2.04195   1
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  -1   3  23 43.4620 11.1369   1
  -1   3  23 43.0447 5.96181   4
   0  -3  23 49.8197 8.90600   1
   0   3  23 46.2905 11.3256   1
   0   3 -23 34.4918 6.93974   1
   1  -3  23 10.2820 5.87414   1
  -1   3 -23 19.6726 4.88997   1
   1   3  23 16.9745 8.38253   1
   2  -3  23 6.90430 5.56826   1
  -2   3 -23 1.48568 3.03064   1
   2   3  23 -5.4529 6.24525   1
   3  -3  23 14.9804 6.68131   1
  -3   3 -23 2.83880 4.63468   1
  -6   0  24 18.6517 5.03940   4
  -6   0  24 30.8005 7.14369   1
  -5   0  24 4.69327 5.10850   1
  -5   0  24 -3.1858 2.98912   4
  -4   0  24 1.57304 4.16918   1
  -3   0  24 61.4949 9.38621   1
  -2   0  24 41.4169 8.20449   1
  -1   0  24 10.3527 6.59050   1
   0   0  24 32.7213 6.73698   1
   1   0  24 14.0921 7.11004   1
  -1   0 -24 10.7383 4.50552   1
   2   0  24 5.29060 5.67796   1
  -2   0 -24 6.81288 4.01620   1
  -3   0 -24 38.0478 7.14371   1
   3   0  24 53.7318 13.3319   1
  -4   0 -24 -6.4070 4.89064   1
   4   0  24 7.04065 6.26833   1
   5   0  24 13.6842 8.32246   1
  -5   0 -24 9.75019 4.33326   1
   6   0  24 35.0852 9.84568   1
  -6   0 -24 24.4890 6.34685   1
  -6  -1  24 3.09156 4.70645   1
  -6   1  24 2.77640 3.74471   4
  -6   1  24 -0.7679 4.63194   1
  -5  -1  24 11.4155 4.46211   1
  -5   1  24 9.71336 5.08598   4
  -5   1  24 17.5376 7.35612   1
  -4  -1  24 8.41654 4.93838   1
  -4   1  24 19.1925 4.07542   4
  -4   1  24 24.1054 8.00253   1
  -3  -1  24 14.5843 6.36562   1
  -3   1  24 45.5507 6.03752   4
  -3   1  24 34.3971 8.70307   1
  -2  -1  24 6.71192 5.03435   1
  -2   1  24 21.9182 6.82735   1
  -2   1  24 13.2340 3.89423   4
  -1  -1  24 5.23440 5.41837   1
  -1   1  24 -4.9583 4.77319   1
   0  -1  24 32.3586 8.11173   1
   0   1  24 37.6064 8.54307   1
  -1  -1 -24 5.11326 3.88082   1
   1  -1  24 -2.4494 5.10899   1
  -1   1 -24 4.22139 4.28270   1
   1   1  24 -4.1023 4.53119   1
   2  -1  24 14.2956 6.20933   1
  -2  -1 -24 11.1084 5.31547   1
   2   1  24 13.5556 6.52454   1
   3  -1  24 30.2007 8.87219   1
  -3  -1 -24 20.0036 6.93928   1
  -3   1 -24 36.1296 6.48015   1
   3   1  24 24.6427 8.47980   1
  -4  -1 -24 4.71736 5.65278   1
   4  -1  24 18.0956 6.68572   1
   4   1  24 4.81361 6.86768   1
  -5  -1 -24 23.2302 6.29063   1
   5  -1  24 11.9022 7.09900   1
  -5   1 -24 15.9513 5.53469   1
   5   1  24 15.5048 9.92193   1
   6  -1  24 -3.5313 5.84465   1
   6   1  24 -8.6211 6.04562   1
  -6   1 -24 5.56732 6.20552   1
  -4  -2  24 43.3076 7.81045   1
  -4   2  24 52.9294 13.1812   1
  -3  -2  24 31.0872 7.52255   1
  -3   2  24 37.4681 9.88477   1
  -3   2  24 50.8941 6.29148   4
  -2  -2  24 8.39661 4.78317   1
  -2   2  24 7.77833 2.86761   4
  -2   2  24 7.47657 6.63294   1
  -1  -2  24 21.0558 5.83909   1
  -1   2  24 26.4817 8.84027   1
  -1   2  24 17.3752 3.78137   4
   0  -2  24 40.2992 9.67968   1
   0   2  24 28.9794 5.25565   4
   0   2  24 15.5998 7.64857   1
   1  -2  24 4.02965 3.47535   1
   1   2  24 -2.6122 6.73824   1
  -1   2 -24 3.97214 4.46296   1
  -2  -2 -24 23.3233 6.76564   1
   2  -2  24 9.37506 6.97711   1
   2   2  24 -0.5790 6.43265   1
   2   2  24 8.12237 2.68166   4
  -2   2 -24 11.2670 5.68507   1
   3  -2  24 28.2385 8.29081   1
  -3  -2 -24 15.5994 6.84548   1
   3   2  24 29.6971 9.28679   1
  -3   2 -24 22.1057 5.69702   1
   4  -2  24 41.1164 9.30264   1
  -4   2 -24 -5.9138 3.38294   1
  -3   0  25 23.5033 6.13119   1
  -2   0  25 7.08543 5.27346   1
  -1   0  25 23.9080 7.76801   1
   0   0  25 2.51201 3.49858   1
   1   0  25 9.76080 8.30648   1
   2   0  25 7.60945 5.42241   1
  -2   0 -25 9.59408 3.75329   1
  -3   0 -25 10.1869 5.51019   1
  -3  -1  25 -2.8320 2.60279   1
  -2  -1  25 8.94109 5.62731   1
  -2   1  25 16.3897 4.25874   4
  -2   1  25 7.09343 6.23387   1
  -1  -1  25 9.57162 6.55371   1
  -1   1  25 14.9913 9.30514   1
   0  -1  25 10.1011 7.45233   1
   0   1  25 20.6061 6.51735   1
   1  -1  25 13.6908 6.10594   1
   1   1  25 12.1094 6.67572   1
   2  -1  25 13.8133 6.18345   1
  -2   1 -25 4.11112 4.90002   1
   2   1  25 1.83470 6.01950   1
   3  -1  25 5.59759 4.16823   1
   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  0.7456
 _exptl_absorpt_correction_T_min  0.6587
 _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 0.71052   15.769    5.917   19.546   90.046   90.185   90.014
)
;
_shelx_hkl_checksum              56085
_shelx_res_file
;
TITL p21_a.res in P2(1)
    p21.res
    created by SHELXL-2018/3 at 10:42:02 on 30-Apr-2021
CELL  0.71073  15.7976   5.9184  19.5340   90.000   90.310   90.000
ZERR    4.000   0.0005   0.0003   0.0008    0.000    0.002    0.000
LATT -1
SYMM -X, 1/2+Y, -Z
SFAC C H N O
UNIT 84 100 4 12
L.S. 10
BOND $H
ACTA
TWIN 1 0 0 0 1 0 0 0 -1
SHEL 9999.0 0.77
OMIT 19 0 2
TEMP -140
SIZE 0.112 0.100 0.088
REM   COLOR:colourless
FMAP 2
PLAN 20
WGHT    0.000000    2.219700
BASF   0.28678
FVAR       0.57711
O1A   4    0.812143    0.685262   -0.023951    11.00000    0.02624    0.01818 =
         0.04189   -0.00712    0.00496   -0.00233
O2A   4    0.687026    0.417634    0.018629    11.00000    0.01870    0.02180 =
         0.01657   -0.00368    0.00471    0.00563
O3A   4    0.782239    0.295783    0.097479    11.00000    0.02312    0.02860 =
         0.02651    0.00110   -0.00143    0.00879
N1A   3    0.661855    0.485222    0.129276    11.00000    0.01658    0.02599 =
         0.01720   -0.00131   -0.00086    0.00427
C1A   1    0.820544    0.488906   -0.038752    11.00000    0.02276    0.01533 =
         0.02025   -0.00195   -0.00155   -0.00096
C2A   1    0.742148    0.331163   -0.033344    11.00000    0.01990    0.01460 =
         0.01646   -0.00007    0.00200    0.00490
AFIX  13
H2A   2    0.759703    0.172549   -0.022792    11.00000   -1.20000
AFIX   0
C3A   1    0.716425    0.393766    0.083771    11.00000    0.02237    0.01500 =
         0.02299    0.00107   -0.00184   -0.00349
C4A   1    0.679867    0.447461    0.203054    11.00000    0.02394    0.02444 =
         0.01868   -0.00293   -0.00348    0.00607
AFIX  13
H4A   2    0.731816    0.351359    0.206096    11.00000   -1.20000
AFIX   0
C5A   1    0.698806    0.666024    0.240812    11.00000    0.03684    0.03957 =
         0.02468   -0.00735   -0.00917   -0.00844
AFIX 137
H5AA  2    0.717040    0.631644    0.287699    11.00000   -1.50000
H5AB  2    0.647681    0.759697    0.242005    11.00000   -1.50000
H5AC  2    0.743922    0.747829    0.217106    11.00000   -1.50000
AFIX   0
C6A   1    0.608353    0.316081    0.235870    11.00000    0.03916    0.02594 =
         0.02076   -0.00017    0.00250   -0.00529
AFIX 137
H6AA  2    0.625444    0.268598    0.281976    11.00000   -1.50000
H6AB  2    0.595400    0.182491    0.208083    11.00000   -1.50000
H6AC  2    0.557999    0.412251    0.238758    11.00000   -1.50000
AFIX   0
C7A   1    0.590889    0.640285    0.110598    11.00000    0.01750    0.02284 =
         0.01541    0.00062   -0.00020    0.00633
AFIX  13
H7A   2    0.563719    0.685615    0.154630    11.00000   -1.20000
AFIX   0
C8A   1    0.622960    0.857294    0.077887    11.00000    0.03220    0.01840 =
         0.02950   -0.00177   -0.00326    0.00168
AFIX 137
H8AA  2    0.666444    0.925211    0.107349    11.00000   -1.50000
H8AB  2    0.575809    0.963387    0.072233    11.00000   -1.50000
H8AC  2    0.647270    0.822968    0.033024    11.00000   -1.50000
AFIX   0
C9A   1    0.521519    0.526727    0.067610    11.00000    0.01819    0.02503 =
         0.02232    0.00085    0.00168    0.00290
AFIX 137
H9AA  2    0.471118    0.623236    0.066660    11.00000   -1.50000
H9AB  2    0.507155    0.380250    0.087855    11.00000   -1.50000
H9AC  2    0.541918    0.504067    0.020820    11.00000   -1.50000
AFIX   0
C10A  1    0.901893    0.394934   -0.064641    11.00000    0.02337    0.01328 =
         0.01508    0.00304    0.00003   -0.00113
C11A  1    0.972598    0.537666   -0.064042    11.00000    0.02618    0.02143 =
         0.02384   -0.00093    0.00044   -0.00407
AFIX  43
H11A  2    0.967778    0.685807   -0.045748    11.00000   -1.20000
AFIX   0
C12A  1    1.049009    0.465745   -0.089662    11.00000    0.02403    0.03691 =
         0.03005    0.00210   -0.00028   -0.00874
AFIX  43
H12A  2    1.096641    0.563704   -0.088757    11.00000   -1.20000
AFIX   0
C13A  1    1.056362    0.250571   -0.116740    11.00000    0.01927    0.04455 =
         0.03435    0.00977    0.00820    0.00835
AFIX  43
H13A  2    1.108798    0.202773   -0.135411    11.00000   -1.20000
AFIX   0
C14A  1    0.987630    0.103767   -0.116840    11.00000    0.03460    0.02597 =
         0.02851    0.00766    0.00637    0.00983
AFIX  43
H14A  2    0.993042   -0.044172   -0.135173    11.00000   -1.20000
AFIX   0
C15A  1    0.910402    0.175936   -0.089686    11.00000    0.01679    0.02384 =
         0.02339    0.00570    0.00491   -0.00171
AFIX  43
H15A  2    0.863640    0.075140   -0.088342    11.00000   -1.20000
AFIX   0
C16A  1    0.691824    0.341558   -0.099587    11.00000    0.01613    0.02047 =
         0.01856   -0.00052    0.00780   -0.00719
C17A  1    0.645882    0.536620   -0.115150    11.00000    0.02906    0.02069 =
         0.02623   -0.00230    0.00309   -0.00081
AFIX  43
H17A  2    0.647648    0.661921   -0.084779    11.00000   -1.20000
AFIX   0
C18A  1    0.597472    0.548981   -0.174858    11.00000    0.02597    0.03038 =
         0.02639   -0.00304    0.00047    0.00452
AFIX  43
H18A  2    0.565708    0.681533   -0.184613    11.00000   -1.20000
AFIX   0
C19A  1    0.595490    0.368581   -0.220075    11.00000    0.02342    0.04444 =
         0.02025   -0.00364   -0.00009    0.00029
AFIX  43
H19A  2    0.562904    0.377176   -0.261009    11.00000   -1.20000
AFIX   0
C20A  1    0.641303    0.176596   -0.205011    11.00000    0.02876    0.03196 =
         0.02984   -0.01228    0.00402   -0.00571
AFIX  43
H20A  2    0.639871    0.052366   -0.235793    11.00000   -1.20000
AFIX   0
C21A  1    0.689491    0.161942   -0.145580    11.00000    0.02216    0.02254 =
         0.02422   -0.00192    0.00267    0.00361
AFIX  43
H21A  2    0.721040    0.028715   -0.136229    11.00000   -1.20000
AFIX   0
O1B   4    0.696747    0.730701    0.453261    11.00000    0.02637    0.01618 =
         0.03861    0.00133   -0.00289   -0.00186
O2B   4    0.810306    0.452628    0.513743    11.00000    0.01853    0.02243 =
         0.01726    0.00190    0.00290   -0.00146
O3B   4    0.709762    0.349970    0.589819    11.00000    0.02334    0.02892 =
         0.02694    0.00069    0.00449   -0.00819
N1B   3    0.829498    0.539934    0.624673    11.00000    0.02027    0.02174 =
         0.01694    0.00009    0.00211   -0.00242
C1B   1    0.682863    0.530094    0.447858    11.00000    0.02379    0.01832 =
         0.01802    0.00204    0.00263   -0.00253
C2B   1    0.755143    0.362676    0.461315    11.00000    0.01904    0.01380 =
         0.02209    0.00085   -0.00697   -0.00239
AFIX  13
H2B   2    0.732304    0.212046    0.475242    11.00000   -1.20000
AFIX   0
C3B   1    0.777679    0.442328    0.578125    11.00000    0.01809    0.01474 =
         0.02390    0.00561    0.00045    0.00360
C4B   1    0.810073    0.509376    0.697555    11.00000    0.02534    0.03545 =
         0.01659    0.00125    0.00351   -0.00911
AFIX  13
H4B   2    0.756939    0.418041    0.700236    11.00000   -1.20000
AFIX   0
C5B   1    0.793305    0.732941    0.733703    11.00000    0.04693    0.04681 =
         0.03038   -0.00720    0.01516    0.00394
AFIX 137
H5BA  2    0.846412    0.817367    0.738191    11.00000   -1.50000
H5BB  2    0.770122    0.703504    0.779273    11.00000   -1.50000
H5BC  2    0.752597    0.821747    0.706896    11.00000   -1.50000
AFIX   0
C6B   1    0.879929    0.374506    0.733711    11.00000    0.05378    0.03872 =
         0.02317    0.01116   -0.00044   -0.00383
AFIX 137
H6BA  2    0.863578    0.346188    0.781268    11.00000   -1.50000
H6BB  2    0.932837    0.460894    0.732922    11.00000   -1.50000
H6BC  2    0.888072    0.230129    0.710081    11.00000   -1.50000
AFIX   0
C7B   1    0.903950    0.681009    0.606676    11.00000    0.02452    0.02052 =
         0.01981   -0.00296    0.00127   -0.00517
AFIX  13
H7B   2    0.928159    0.734045    0.651270    11.00000   -1.20000
AFIX   0
C8B   1    0.877678    0.894528    0.568304    11.00000    0.03398    0.02092 =
         0.02839    0.00369   -0.00034   -0.00363
AFIX 137
H8BA  2    0.833198    0.972502    0.593895    11.00000   -1.50000
H8BB  2    0.856216    0.853703    0.522793    11.00000   -1.50000
H8BC  2    0.926743    0.994531    0.563576    11.00000   -1.50000
AFIX   0
C9B   1    0.974531    0.550163    0.572042    11.00000    0.02395    0.02781 =
         0.02975   -0.00205    0.00281   -0.00231
AFIX 137
H9BA  2    0.986965    0.413125    0.598401    11.00000   -1.50000
H9BB  2    1.025404    0.644571    0.569792    11.00000   -1.50000
H9BC  2    0.956746    0.508404    0.525597    11.00000   -1.50000
AFIX   0
C10B  1    0.597557    0.442821    0.426005    11.00000    0.01727    0.01881 =
         0.01340   -0.00268    0.00184    0.00079
C11B  1    0.569496    0.223720    0.439538    11.00000    0.01876    0.02104 =
         0.02204    0.00352    0.00070   -0.00118
AFIX  43
H11B  2    0.606805    0.115534    0.459205    11.00000   -1.20000
AFIX   0
C12B  1    0.485986    0.165404    0.423842    11.00000    0.01964    0.02078 =
         0.02648   -0.00263    0.00208   -0.00582
AFIX  43
H12B  2    0.466538    0.016660    0.433074    11.00000   -1.20000
AFIX   0
C13B  1    0.431317    0.321093    0.395081    11.00000    0.01894    0.03764 =
         0.02142   -0.00578    0.00223   -0.00400
AFIX  43
H13B  2    0.374611    0.278911    0.384894    11.00000   -1.20000
AFIX   0
C14B  1    0.458760    0.539343    0.380928    11.00000    0.02311    0.02664 =
         0.01992    0.00001   -0.00614    0.00629
AFIX  43
H14B  2    0.421022    0.646333    0.361192    11.00000   -1.20000
AFIX   0
C15B  1    0.541936    0.599696    0.395911    11.00000    0.02409    0.01999 =
         0.02230   -0.00269    0.00260    0.00354
AFIX  43
H15B  2    0.561242    0.747893    0.385732    11.00000   -1.20000
AFIX   0
C16B  1    0.807648    0.341882    0.396708    11.00000    0.01845    0.01840 =
         0.01874    0.00315   -0.00378    0.00041
C17B  1    0.861452    0.514671    0.376958    11.00000    0.02288    0.02101 =
         0.02213   -0.00047   -0.00123    0.00311
AFIX  43
H17B  2    0.866476    0.646580    0.404392    11.00000   -1.20000
AFIX   0
C18B  1    0.908010    0.495440    0.317192    11.00000    0.02219    0.02402 =
         0.02424    0.00712    0.00104   -0.00136
AFIX  43
H18B  2    0.944589    0.614749    0.303810    11.00000   -1.20000
AFIX   0
C19B  1    0.901547    0.304241    0.277065    11.00000    0.02476    0.03678 =
         0.02430    0.00277    0.00483    0.00424
AFIX  43
H19B  2    0.933510    0.292162    0.236173    11.00000   -1.20000
AFIX   0
C20B  1    0.848411    0.130223    0.296537    11.00000    0.02867    0.02503 =
         0.02399   -0.00354   -0.00080    0.00662
AFIX  43
H20B  2    0.843657   -0.001200    0.268859    11.00000   -1.20000
AFIX   0
C21B  1    0.801635    0.147510    0.356966    11.00000    0.01980    0.01928 =
         0.02598    0.00191   -0.00663   -0.00022
AFIX  43
H21B  2    0.765911    0.026904    0.370783    11.00000   -1.20000
AFIX   0
HKLF 4
REM  p21_a.res in P2(1)
REM wR2 = 0.1397, GooF = S = 1.086, Restrained GooF = 1.086 for all data
REM R1 = 0.0685 for 7092 Fo > 4sig(Fo) and 0.0853 for all 8221 data
REM 460 parameters refined using 1 restraints
END
WGHT      0.0000      2.2215
REM Highest difference peak  0.268,  deepest hole -0.246,  1-sigma level  0.055
Q1    1   0.7810  0.3788 -0.0339  11.00000  0.05    0.27
Q2    1   0.7869  0.5601  0.1302  11.00000  0.05    0.23
Q3    1   0.8570  0.3573  0.5123  11.00000  0.05    0.21
Q4    1   0.9630  0.9403  0.6410  11.00000  0.05    0.21
Q5    1   0.9379  1.1811  0.5055  11.00000  0.05    0.21
Q6    1   1.0007  0.5370 -0.1147  11.00000  0.05    0.21
Q7    1   0.9972  0.5722  0.7871  11.00000  0.05    0.20
Q8    1   0.5201  0.4201 -0.2733  11.00000  0.05    0.20
Q9    1   0.9690  0.4906  0.7455  11.00000  0.05    0.20
Q10   1   0.7962  0.0578  0.5092  11.00000  0.05    0.19
Q11   1   0.8023  0.7787  0.4993  11.00000  0.05    0.19
Q12   1   1.0185  0.3806 -0.0225  11.00000  0.05    0.19
Q13   1   0.9691  0.9851 -0.0216  11.00000  0.05    0.19
Q14   1   0.5680  0.0162  0.4774  11.00000  0.05    0.19
Q15   1   0.8580  0.4929 -0.0737  11.00000  0.05    0.18
Q16   1   0.8797  0.3590  0.1687  11.00000  0.05    0.18
Q17   1   0.6827  0.4909  0.7096  11.00000  0.05    0.18
Q18   1   0.4402  0.5073  0.2938  11.00000  0.05    0.18
Q19   1   0.8216 -0.0133 -0.0635  11.00000  0.05    0.18
Q20   1   0.7153  0.3661 -0.0680  11.00000  0.05    0.18
;
_shelx_res_checksum              42482
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.8121(3) 0.6853(7) -0.0240(2) 0.0288(10) Uani d 1 . .
O O2A 0.6870(3) 0.4176(7) 0.01863(19) 0.0190(9) Uani d 1 . .
O O3A 0.7822(3) 0.2958(8) 0.0975(2) 0.0261(10) Uani d 1 . .
N N1A 0.6619(3) 0.4852(9) 0.1293(2) 0.0199(11) Uani d 1 . .
C C1A 0.8205(4) 0.4889(10) -0.0388(3) 0.0194(12) Uani d 1 . .
C C2A 0.7421(3) 0.3312(10) -0.0333(3) 0.0170(11) Uani d 1 . .
H H2A 0.759703 0.172549 -0.022792 0.020 Uiso calc 1 . .
C C3A 0.7164(4) 0.3938(10) 0.0838(3) 0.0201(12) Uani d 1 . .
C C4A 0.6799(4) 0.4475(11) 0.2031(3) 0.0224(13) Uani d 1 . .
H H4A 0.731816 0.351359 0.206096 0.027 Uiso calc 1 . .
C C5A 0.6988(4) 0.6660(12) 0.2408(3) 0.0337(16) Uani d 1 . .
H H5AA 0.717040 0.631644 0.287699 0.051 Uiso calc 1 . .
H H5AB 0.647681 0.759697 0.242005 0.051 Uiso calc 1 . .
H H5AC 0.743922 0.747829 0.217106 0.051 Uiso calc 1 . .
C C6A 0.6084(4) 0.3161(12) 0.2359(3) 0.0286(14) Uani d 1 . .
H H6AA 0.625444 0.268598 0.281976 0.043 Uiso calc 1 . .
H H6AB 0.595400 0.182491 0.208083 0.043 Uiso calc 1 . .
H H6AC 0.557999 0.412251 0.238758 0.043 Uiso calc 1 . .
C C7A 0.5909(3) 0.6403(10) 0.1106(3) 0.0186(12) Uani d 1 . .
H H7A 0.563719 0.685615 0.154630 0.022 Uiso calc 1 . .
C C8A 0.6230(4) 0.8573(11) 0.0779(3) 0.0267(13) Uani d 1 . .
H H8AA 0.666444 0.925211 0.107349 0.040 Uiso calc 1 . .
H H8AB 0.575809 0.963387 0.072233 0.040 Uiso calc 1 . .
H H8AC 0.647270 0.822968 0.033024 0.040 Uiso calc 1 . .
C C9A 0.5215(4) 0.5267(11) 0.0676(3) 0.0218(12) Uani d 1 . .
H H9AA 0.471118 0.623236 0.066660 0.033 Uiso calc 1 . .
H H9AB 0.507155 0.380250 0.087855 0.033 Uiso calc 1 . .
H H9AC 0.541918 0.504067 0.020820 0.033 Uiso calc 1 . .
C C10A 0.9019(4) 0.3949(9) -0.0646(3) 0.0172(11) Uani d 1 . .
C C11A 0.9726(4) 0.5377(11) -0.0640(3) 0.0238(13) Uani d 1 . .
H H11A 0.967778 0.685807 -0.045748 0.029 Uiso calc 1 . .
C C12A 1.0490(4) 0.4657(12) -0.0897(3) 0.0303(15) Uani d 1 . .
H H12A 1.096641 0.563704 -0.088757 0.036 Uiso calc 1 . .
C C13A 1.0564(4) 0.2506(13) -0.1167(3) 0.0327(16) Uani d 1 . .
H H13A 1.108798 0.202773 -0.135411 0.039 Uiso calc 1 . .
C C14A 0.9876(4) 0.1038(11) -0.1168(3) 0.0297(15) Uani d 1 . .
H H14A 0.993042 -0.044172 -0.135173 0.036 Uiso calc 1 . .
C C15A 0.9104(3) 0.1759(10) -0.0897(3) 0.0213(12) Uani d 1 . .
H H15A 0.863640 0.075140 -0.088342 0.026 Uiso calc 1 . .
C C16A 0.6918(3) 0.3416(10) -0.0996(3) 0.0184(12) Uani d 1 . .
C C17A 0.6459(4) 0.5366(11) -0.1152(3) 0.0253(13) Uani d 1 . .
H H17A 0.647648 0.661921 -0.084779 0.030 Uiso calc 1 . .
C C18A 0.5975(4) 0.5490(12) -0.1749(3) 0.0276(14) Uani d 1 . .
H H18A 0.565708 0.681533 -0.184613 0.033 Uiso calc 1 . .
C C19A 0.5955(4) 0.3686(12) -0.2201(3) 0.0294(15) Uani d 1 . .
H H19A 0.562904 0.377176 -0.261009 0.035 Uiso calc 1 . .
C C20A 0.6413(4) 0.1766(12) -0.2050(3) 0.0302(15) Uani d 1 . .
H H20A 0.639871 0.052366 -0.235793 0.036 Uiso calc 1 . .
C C21A 0.6895(4) 0.1619(11) -0.1456(3) 0.0230(13) Uani d 1 . .
H H21A 0.721040 0.028715 -0.136229 0.028 Uiso calc 1 . .
O O1B 0.6967(3) 0.7307(7) 0.4533(2) 0.0271(10) Uani d 1 . .
O O2B 0.8103(3) 0.4526(7) 0.51374(18) 0.0194(9) Uani d 1 . .
O O3B 0.7098(3) 0.3500(8) 0.5898(2) 0.0264(10) Uani d 1 . .
N N1B 0.8295(3) 0.5399(9) 0.6247(2) 0.0196(10) Uani d 1 . .
C C1B 0.6829(4) 0.5301(10) 0.4479(3) 0.0200(12) Uani d 1 . .
C C2B 0.7551(3) 0.3627(10) 0.4613(3) 0.0183(12) Uani d 1 . .
H H2B 0.732304 0.212046 0.475242 0.022 Uiso calc 1 . .
C C3B 0.7777(4) 0.4423(10) 0.5781(3) 0.0189(12) Uani d 1 . .
C C4B 0.8101(4) 0.5094(11) 0.6976(3) 0.0258(14) Uani d 1 . .
H H4B 0.756939 0.418041 0.700236 0.031 Uiso calc 1 . .
C C5B 0.7933(5) 0.7329(14) 0.7337(3) 0.0413(19) Uani d 1 . .
H H5BA 0.846412 0.817367 0.738191 0.062 Uiso calc 1 . .
H H5BB 0.770122 0.703504 0.779273 0.062 Uiso calc 1 . .
H H5BC 0.752597 0.821747 0.706896 0.062 Uiso calc 1 . .
C C6B 0.8799(5) 0.3745(13) 0.7337(3) 0.0386(18) Uani d 1 . .
H H6BA 0.863578 0.346188 0.781268 0.058 Uiso calc 1 . .
H H6BB 0.932837 0.460894 0.732922 0.058 Uiso calc 1 . .
H H6BC 0.888072 0.230129 0.710081 0.058 Uiso calc 1 . .
C C7B 0.9040(4) 0.6810(10) 0.6067(3) 0.0216(12) Uani d 1 . .
H H7B 0.928159 0.734045 0.651270 0.026 Uiso calc 1 . .
C C8B 0.8777(4) 0.8945(11) 0.5683(3) 0.0278(14) Uani d 1 . .
H H8BA 0.833198 0.972502 0.593895 0.042 Uiso calc 1 . .
H H8BB 0.856216 0.853703 0.522793 0.042 Uiso calc 1 . .
H H8BC 0.926743 0.994531 0.563576 0.042 Uiso calc 1 . .
C C9B 0.9745(4) 0.5502(11) 0.5720(3) 0.0272(14) Uani d 1 . .
H H9BA 0.986965 0.413125 0.598401 0.041 Uiso calc 1 . .
H H9BB 1.025404 0.644571 0.569792 0.041 Uiso calc 1 . .
H H9BC 0.956746 0.508404 0.525597 0.041 Uiso calc 1 . .
C C10B 0.5976(3) 0.4428(10) 0.4260(3) 0.0165(11) Uani d 1 . .
C C11B 0.5695(4) 0.2237(10) 0.4395(3) 0.0206(12) Uani d 1 . .
H H11B 0.606805 0.115534 0.459205 0.025 Uiso calc 1 . .
C C12B 0.4860(3) 0.1654(11) 0.4238(3) 0.0223(12) Uani d 1 . .
H H12B 0.466538 0.016660 0.433074 0.027 Uiso calc 1 . .
C C13B 0.4313(4) 0.3211(12) 0.3951(3) 0.0260(14) Uani d 1 . .
H H13B 0.374611 0.278911 0.384894 0.031 Uiso calc 1 . .
C C14B 0.4588(4) 0.5393(11) 0.3809(3) 0.0232(13) Uani d 1 . .
H H14B 0.421022 0.646333 0.361192 0.028 Uiso calc 1 . .
C C15B 0.5419(4) 0.5997(10) 0.3959(3) 0.0221(13) Uani d 1 . .
H H15B 0.561242 0.747893 0.385732 0.027 Uiso calc 1 . .
C C16B 0.8076(3) 0.3419(10) 0.3967(3) 0.0185(11) Uani d 1 . .
C C17B 0.8615(4) 0.5147(11) 0.3770(3) 0.0220(12) Uani d 1 . .
H H17B 0.866476 0.646580 0.404392 0.026 Uiso calc 1 . .
C C18B 0.9080(4) 0.4954(11) 0.3172(3) 0.0235(13) Uani d 1 . .
H H18B 0.944589 0.614749 0.303810 0.028 Uiso calc 1 . .
C C19B 0.9015(4) 0.3042(12) 0.2771(3) 0.0286(15) Uani d 1 . .
H H19B 0.933510 0.292162 0.236173 0.034 Uiso calc 1 . .
C C20B 0.8484(4) 0.1302(11) 0.2965(3) 0.0259(14) Uani d 1 . .
H H20B 0.843657 -0.001200 0.268859 0.031 Uiso calc 1 . .
C C21B 0.8016(4) 0.1475(10) 0.3570(3) 0.0217(12) Uani d 1 . .
H H21B 0.765911 0.026904 0.370783 0.026 Uiso calc 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
O1A 0.026(2) 0.018(2) 0.042(3) -0.0023(19) 0.005(2) -0.007(2)
O2A 0.019(2) 0.022(2) 0.0166(18) 0.0056(17) 0.0047(16) -0.0037(16)
O3A 0.023(2) 0.029(3) 0.027(2) 0.0088(19) -0.0014(18) 0.0011(18)
N1A 0.017(2) 0.026(3) 0.017(2) 0.004(2) -0.0009(18) -0.001(2)
C1A 0.023(3) 0.015(3) 0.020(3) -0.001(2) -0.002(2) -0.002(2)
C2A 0.020(3) 0.015(3) 0.016(2) 0.005(2) 0.002(2) 0.000(2)
C3A 0.022(3) 0.015(3) 0.023(3) -0.003(2) -0.002(2) 0.001(2)
C4A 0.024(3) 0.024(3) 0.019(3) 0.006(3) -0.003(2) -0.003(2)
C5A 0.037(4) 0.040(4) 0.025(3) -0.008(3) -0.009(3) -0.007(3)
C6A 0.039(4) 0.026(3) 0.021(3) -0.005(3) 0.003(3) 0.000(3)
C7A 0.017(3) 0.023(3) 0.015(3) 0.006(2) 0.000(2) 0.001(2)
C8A 0.032(3) 0.018(3) 0.029(3) 0.002(3) -0.003(3) -0.002(3)
C9A 0.018(3) 0.025(3) 0.022(3) 0.003(3) 0.002(2) 0.001(3)
C10A 0.023(3) 0.013(3) 0.015(3) -0.001(2) 0.000(2) 0.003(2)
C11A 0.026(3) 0.021(3) 0.024(3) -0.004(3) 0.000(2) -0.001(3)
C12A 0.024(3) 0.037(4) 0.030(3) -0.009(3) 0.000(3) 0.002(3)
C13A 0.019(3) 0.045(4) 0.034(4) 0.008(3) 0.008(3) 0.010(3)
C14A 0.035(3) 0.026(4) 0.029(3) 0.010(3) 0.006(3) 0.008(3)
C15A 0.017(3) 0.024(3) 0.023(3) -0.002(2) 0.005(2) 0.006(2)
C16A 0.016(3) 0.020(3) 0.019(3) -0.007(2) 0.008(2) -0.001(2)
C17A 0.029(3) 0.021(3) 0.026(3) -0.001(3) 0.003(3) -0.002(3)
C18A 0.026(3) 0.030(4) 0.026(3) 0.005(3) 0.000(3) -0.003(3)
C19A 0.023(3) 0.044(4) 0.020(3) 0.000(3) 0.000(2) -0.004(3)
C20A 0.029(3) 0.032(4) 0.030(3) -0.006(3) 0.004(3) -0.012(3)
C21A 0.022(3) 0.023(3) 0.024(3) 0.004(3) 0.003(2) -0.002(2)
O1B 0.026(2) 0.016(2) 0.039(3) -0.0019(18) -0.003(2) 0.0013(18)
O2B 0.019(2) 0.022(2) 0.0173(18) -0.0015(17) 0.0029(16) 0.0019(16)
O3B 0.023(2) 0.029(2) 0.027(2) -0.0082(19) 0.0045(17) 0.0007(19)
N1B 0.020(2) 0.022(3) 0.017(2) -0.002(2) 0.0021(19) 0.000(2)
C1B 0.024(3) 0.018(3) 0.018(3) -0.003(3) 0.003(2) 0.002(2)
C2B 0.019(3) 0.014(3) 0.022(3) -0.002(2) -0.007(2) 0.001(2)
C3B 0.018(3) 0.015(3) 0.024(3) 0.004(2) 0.000(2) 0.006(2)
C4B 0.025(3) 0.035(4) 0.017(3) -0.009(3) 0.004(2) 0.001(3)
C5B 0.047(4) 0.047(5) 0.030(4) 0.004(4) 0.015(3) -0.007(3)
C6B 0.054(5) 0.039(5) 0.023(3) -0.004(4) 0.000(3) 0.011(3)
C7B 0.025(3) 0.021(3) 0.020(3) -0.005(2) 0.001(2) -0.003(2)
C8B 0.034(3) 0.021(3) 0.028(3) -0.004(3) 0.000(3) 0.004(3)
C9B 0.024(3) 0.028(4) 0.030(3) -0.002(3) 0.003(3) -0.002(3)
C10B 0.017(3) 0.019(3) 0.013(2) 0.001(2) 0.002(2) -0.003(2)
C11B 0.019(3) 0.021(3) 0.022(3) -0.001(2) 0.001(2) 0.004(2)
C12B 0.020(3) 0.021(3) 0.026(3) -0.006(2) 0.002(2) -0.003(3)
C13B 0.019(3) 0.038(4) 0.021(3) -0.004(3) 0.002(2) -0.006(3)
C14B 0.023(3) 0.027(3) 0.020(3) 0.006(3) -0.006(2) 0.000(3)
C15B 0.024(3) 0.020(3) 0.022(3) 0.004(2) 0.003(2) -0.003(2)
C16B 0.018(3) 0.018(3) 0.019(3) 0.000(2) -0.004(2) 0.003(2)
C17B 0.023(3) 0.021(3) 0.022(3) 0.003(3) -0.001(2) 0.000(2)
C18B 0.022(3) 0.024(3) 0.024(3) -0.001(3) 0.001(2) 0.007(3)
C19B 0.025(3) 0.037(4) 0.024(3) 0.004(3) 0.005(3) 0.003(3)
C20B 0.029(3) 0.025(3) 0.024(3) 0.007(3) -0.001(3) -0.004(3)
C21B 0.020(3) 0.019(3) 0.026(3) 0.000(2) -0.007(2) 0.002(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'
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
C3A O2A C2A . . 114.8(4) ?
C3A N1A C4A . . 117.2(5) ?
C3A N1A C7A . . 124.4(5) ?
C4A N1A C7A . . 118.0(4) ?
O1A C1A C10A . . 122.5(5) ?
O1A C1A C2A . . 118.3(5) ?
C10A C1A C2A . . 119.2(5) ?
O2A C2A C16A . . 105.8(4) ?
O2A C2A C1A . . 108.7(5) ?
C16A C2A C1A . . 109.4(4) ?
O2A C2A H2A . . 110.9 ?
C16A C2A H2A . . 110.9 ?
C1A C2A H2A . . 110.9 ?
O3A C3A N1A . . 126.2(5) ?
O3A C3A O2A . . 122.8(5) ?
N1A C3A O2A . . 110.9(5) ?
N1A C4A C6A . . 110.4(5) ?
N1A C4A C5A . . 112.3(5) ?
C6A C4A C5A . . 112.1(5) ?
N1A C4A H4A . . 107.2 ?
C6A C4A H4A . . 107.2 ?
C5A C4A H4A . . 107.2 ?
C4A C5A H5AA . . 109.5 ?
C4A C5A H5AB . . 109.5 ?
H5AA C5A H5AB . . 109.5 ?
C4A C5A H5AC . . 109.5 ?
H5AA C5A H5AC . . 109.5 ?
H5AB C5A H5AC . . 109.5 ?
C4A C6A H6AA . . 109.5 ?
C4A C6A H6AB . . 109.5 ?
H6AA C6A H6AB . . 109.5 ?
C4A C6A H6AC . . 109.5 ?
H6AA C6A H6AC . . 109.5 ?
H6AB C6A H6AC . . 109.5 ?
N1A C7A C8A . . 111.7(5) ?
N1A C7A C9A . . 113.5(5) ?
C8A C7A C9A . . 112.2(5) ?
N1A C7A H7A . . 106.3 ?
C8A C7A H7A . . 106.3 ?
C9A C7A H7A . . 106.3 ?
C7A C8A H8AA . . 109.5 ?
C7A C8A H8AB . . 109.5 ?
H8AA C8A H8AB . . 109.5 ?
C7A C8A H8AC . . 109.5 ?
H8AA C8A H8AC . . 109.5 ?
H8AB C8A H8AC . . 109.5 ?
C7A C9A H9AA . . 109.5 ?
C7A C9A H9AB . . 109.5 ?
H9AA C9A H9AB . . 109.5 ?
C7A C9A H9AC . . 109.5 ?
H9AA C9A H9AC . . 109.5 ?
H9AB C9A H9AC . . 109.5 ?
C15A C10A C11A . . 119.1(5) ?
C15A C10A C1A . . 123.5(5) ?
C11A C10A C1A . . 117.5(5) ?
C12A C11A C10A . . 120.8(6) ?
C12A C11A H11A . . 119.6 ?
C10A C11A H11A . . 119.6 ?
C11A C12A C13A . . 119.9(6) ?
C11A C12A H12A . . 120.0 ?
C13A C12A H12A . . 120.0 ?
C12A C13A C14A . . 120.5(6) ?
C12A C13A H13A . . 119.7 ?
C14A C13A H13A . . 119.7 ?
C13A C14A C15A . . 119.4(6) ?
C13A C14A H14A . . 120.3 ?
C15A C14A H14A . . 120.3 ?
C10A C15A C14A . . 120.2(6) ?
C10A C15A H15A . . 119.9 ?
C14A C15A H15A . . 119.9 ?
C21A C16A C17A . . 118.6(5) ?
C21A C16A C2A . . 122.1(5) ?
C17A C16A C2A . . 119.3(5) ?
C18A C17A C16A . . 120.5(6) ?
C18A C17A H17A . . 119.7 ?
C16A C17A H17A . . 119.7 ?
C19A C18A C17A . . 120.2(6) ?
C19A C18A H18A . . 119.9 ?
C17A C18A H18A . . 119.9 ?
C20A C19A C18A . . 119.3(6) ?
C20A C19A H19A . . 120.4 ?
C18A C19A H19A . . 120.4 ?
C19A C20A C21A . . 121.0(6) ?
C19A C20A H20A . . 119.5 ?
C21A C20A H20A . . 119.5 ?
C20A C21A C16A . . 120.3(6) ?
C20A C21A H21A . . 119.8 ?
C16A C21A H21A . . 119.8 ?
C3B O2B C2B . . 114.1(4) ?
C3B N1B C4B . . 118.1(5) ?
C3B N1B C7B . . 124.0(4) ?
C4B N1B C7B . . 117.9(5) ?
O1B C1B C10B . . 121.5(6) ?
O1B C1B C2B . . 118.9(5) ?
C10B C1B C2B . . 119.5(5) ?
O2B C2B C16B . . 106.8(4) ?
O2B C2B C1B . . 109.2(5) ?
C16B C2B C1B . . 108.6(4) ?
O2B C2B H2B . . 110.7 ?
C16B C2B H2B . . 110.7 ?
C1B C2B H2B . . 110.7 ?
O3B C3B N1B . . 126.4(5) ?
O3B C3B O2B . . 121.8(5) ?
N1B C3B O2B . . 111.8(5) ?
N1B C4B C5B . . 112.3(5) ?
N1B C4B C6B . . 110.9(5) ?
C5B C4B C6B . . 111.4(6) ?
N1B C4B H4B . . 107.3 ?
C5B C4B H4B . . 107.3 ?
C6B C4B H4B . . 107.3 ?
C4B C5B H5BA . . 109.5 ?
C4B C5B H5BB . . 109.5 ?
H5BA C5B H5BB . . 109.5 ?
C4B C5B H5BC . . 109.5 ?
H5BA C5B H5BC . . 109.5 ?
H5BB C5B H5BC . . 109.5 ?
C4B C6B H6BA . . 109.5 ?
C4B C6B H6BB . . 109.5 ?
H6BA C6B H6BB . . 109.5 ?
C4B C6B H6BC . . 109.5 ?
H6BA C6B H6BC . . 109.5 ?
H6BB C6B H6BC . . 109.5 ?
N1B C7B C9B . . 113.7(5) ?
N1B C7B C8B . . 111.6(5) ?
C9B C7B C8B . . 113.7(5) ?
N1B C7B H7B . . 105.6 ?
C9B C7B H7B . . 105.6 ?
C8B C7B H7B . . 105.6 ?
C7B C8B H8BA . . 109.5 ?
C7B C8B H8BB . . 109.5 ?
H8BA C8B H8BB . . 109.5 ?
C7B C8B H8BC . . 109.5 ?
H8BA C8B H8BC . . 109.5 ?
H8BB C8B H8BC . . 109.5 ?
C7B C9B H9BA . . 109.5 ?
C7B C9B H9BB . . 109.5 ?
H9BA C9B H9BB . . 109.5 ?
C7B C9B H9BC . . 109.5 ?
H9BA C9B H9BC . . 109.5 ?
H9BB C9B H9BC . . 109.5 ?
C11B C10B C15B . . 119.6(5) ?
C11B C10B C1B . . 123.4(5) ?
C15B C10B C1B . . 116.7(5) ?
C10B C11B C12B . . 119.3(6) ?
C10B C11B H11B . . 120.4 ?
C12B C11B H11B . . 120.4 ?
C13B C12B C11B . . 120.8(6) ?
C13B C12B H12B . . 119.6 ?
C11B C12B H12B . . 119.6 ?
C12B C13B C14B . . 120.4(6) ?
C12B C13B H13B . . 119.8 ?
C14B C13B H13B . . 119.8 ?
C13B C14B C15B . . 119.5(6) ?
C13B C14B H14B . . 120.3 ?
C15B C14B H14B . . 120.3 ?
C14B C15B C10B . . 120.4(6) ?
C14B C15B H15B . . 119.8 ?
C10B C15B H15B . . 119.8 ?
C17B C16B C21B . . 119.7(5) ?
C17B C16B C2B . . 120.7(5) ?
C21B C16B C2B . . 119.7(5) ?
C16B C17B C18B . . 120.1(6) ?
C16B C17B H17B . . 119.9 ?
C18B C17B H17B . . 119.9 ?
C19B C18B C17B . . 120.5(6) ?
C19B C18B H18B . . 119.8 ?
C17B C18B H18B . . 119.8 ?
C18B C19B C20B . . 119.8(6) ?
C18B C19B H19B . . 120.1 ?
C20B C19B H19B . . 120.1 ?
C19B C20B C21B . . 120.1(6) ?
C19B C20B H20B . . 120.0 ?
C21B C20B H20B . . 120.0 ?
C16B C21B C20B . . 119.8(6) ?
C16B C21B H21B . . 120.1 ?
C20B C21B H21B . . 120.1 ?
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
O1A C1A . 1.205(7) ?
O2A C3A . 1.360(7) ?
O2A C2A . 1.435(6) ?
O3A C3A . 1.219(7) ?
N1A C3A . 1.354(7) ?
N1A C4A . 1.484(7) ?
N1A C7A . 1.493(7) ?
C1A C10A . 1.491(8) ?
C1A C2A . 1.555(8) ?
C2A C16A . 1.516(8) ?
C2A H2A . 1.0000 ?
C4A C6A . 1.516(8) ?
C4A C5A . 1.518(9) ?
C4A H4A . 1.0000 ?
C5A H5AA . 0.9800 ?
C5A H5AB . 0.9800 ?
C5A H5AC . 0.9800 ?
C6A H6AA . 0.9800 ?
C6A H6AB . 0.9800 ?
C6A H6AC . 0.9800 ?
C7A C8A . 1.523(8) ?
C7A C9A . 1.532(8) ?
C7A H7A . 1.0000 ?
C8A H8AA . 0.9800 ?
C8A H8AB . 0.9800 ?
C8A H8AC . 0.9800 ?
C9A H9AA . 0.9800 ?
C9A H9AB . 0.9800 ?
C9A H9AC . 0.9800 ?
C10A C15A . 1.392(8) ?
C10A C11A . 1.400(8) ?
C11A C12A . 1.377(8) ?
C11A H11A . 0.9500 ?
C12A C13A . 1.384(10) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.391(9) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.400(8) ?
C14A H14A . 0.9500 ?
C15A H15A . 0.9500 ?
C16A C21A . 1.392(8) ?
C16A C17A . 1.396(9) ?
C17A C18A . 1.393(8) ?
C17A H17A . 0.9500 ?
C18A C19A . 1.386(9) ?
C18A H18A . 0.9500 ?
C19A C20A . 1.378(10) ?
C19A H19A . 0.9500 ?
C20A C21A . 1.388(9) ?
C20A H20A . 0.9500 ?
C21A H21A . 0.9500 ?
O1B C1B . 1.212(7) ?
O2B C3B . 1.363(6) ?
O2B C2B . 1.443(6) ?
O3B C3B . 1.227(7) ?
N1B C3B . 1.350(7) ?
N1B C4B . 1.469(7) ?
N1B C7B . 1.486(7) ?
C1B C10B . 1.503(8) ?
C1B C2B . 1.533(8) ?
C2B C16B . 1.519(8) ?
C2B H2B . 1.0000 ?
C4B C5B . 1.524(10) ?
C4B C6B . 1.531(9) ?
C4B H4B . 1.0000 ?
C5B H5BA . 0.9800 ?
C5B H5BB . 0.9800 ?
C5B H5BC . 0.9800 ?
C6B H6BA . 0.9800 ?
C6B H6BB . 0.9800 ?
C6B H6BC . 0.9800 ?
C7B C9B . 1.519(8) ?
C7B C8B . 1.526(8) ?
C7B H7B . 1.0000 ?
C8B H8BA . 0.9800 ?
C8B H8BB . 0.9800 ?
C8B H8BC . 0.9800 ?
C9B H9BA . 0.9800 ?
C9B H9BB . 0.9800 ?
C9B H9BC . 0.9800 ?
C10B C11B . 1.396(8) ?
C10B C15B . 1.405(8) ?
C11B C12B . 1.396(8) ?
C11B H11B . 0.9500 ?
C12B C13B . 1.380(9) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.391(9) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.391(8) ?
C14B H14B . 0.9500 ?
C15B H15B . 0.9500 ?
C16B C17B . 1.386(8) ?
C16B C21B . 1.391(8) ?
C17B C18B . 1.388(8) ?
C17B H17B . 0.9500 ?
C18B C19B . 1.380(9) ?
C18B H18B . 0.9500 ?
C19B C20B . 1.383(9) ?
C19B H19B . 0.9500 ?
C20B C21B . 1.400(8) ?
C20B H20B . 0.9500 ?
C21B H21B . 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
C12A H12A O3A 2_755 0.95 2.36 3.309(2) 174.4 yes
C14B H14B O3B 2_656 0.95 2.58 3.288(2) 131.5 yes
C11B H11B O1B 1_545 0.95 2.69 3.553(2) 151.7 yes
C21B H21B O1B 1_545 0.95 2.62 3.522(2) 157.9 yes

_cod_database_fobs_code 2243931