#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:18:19 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022761.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_2022761
loop_
_publ_author_name
'Shankar, M. G.'
'Kumaravel, R.'
'Subashini, A.'
'Ramamurthi, K.'
'Kučeráková, Monika'
'Dušek, Michal'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 Syntheses, crystal structures, Hirshfeld surface analyses and energy
 frameworks of two 4-amino-anti-pyrine Schiff base compounds:
 (<i>E</i>)-4-{[4-(di-ethyl-amino)-benzyl-idene]amino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
 and
 (<i>E</i>)-4-[(4-fluoro-benzyl-idene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one.
;
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              538
_journal_page_last               544
_journal_paper_doi               10.1107/S2056989023004085
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C22 H26 N4 O'
_chemical_formula_moiety         'C22 H26 N4 O'
_chemical_formula_sum            'C22 H26 N4 O'
_chemical_formula_weight         362.47
_chemical_name_systematic
(<i>E</i>)-4-{[4-(Diethylamino)benzylidene]amino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.338(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1588(7)
_cell_length_b                   7.0910(3)
_cell_length_c                   32.1594(10)
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.99
_cell_measurement_theta_min      4.22
_cell_volume                     3822.6(3)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2010)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2010)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007; JANA2006 (Pet\<r\'i\<cek <i>et
al.</i>,  2014)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15635
_diffrn_reflns_theta_full        67.115
_diffrn_reflns_theta_max         67.115
_diffrn_reflns_theta_min         5.277
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.3224
_exptl_crystal_size_mid          0.2633
_exptl_crystal_size_min          0.0789
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0498P)^2^+1.7059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2946
_reflns_number_total             3401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8065sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2022761--2022762.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022761
_cod_database_fobs_code          2022761
_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 38.1255 20.9031   2
   0   0   4 16105.6 294.728   2
   0   0   5 9.68536 35.4938   2
   0   0   6 4317.03 193.853   2
   0   0   7-2.65774 52.5643   2
   0   0   8 90302.4 1023.38   2
   0   0   9 32.3845 65.7173   2
   0   0  10 14777.3 477.702   2
   0   0  11 45.3210 88.0296   2
   0   0  12 25770.2 699.751   2
   0   0 -12 22323.0 447.651   1
   0   0  13 28.0041 88.6818   2
   0   0 -13 55.0662 37.0701   1
   0   0 -14 4401.68 224.588   1
   0   0  14 3975.31 314.842   2
   0   0 -15 0.23694 28.0357   1
   0   0  15-20.0580 113.842   2
   0   0  16 57264.4 1247.48   2
   0   0  17 85.9472 123.271   2
   0   0  18 12577.2 636.629   2
   0   0  19 81.5954 107.365   2
   0   0  19 115.561 41.8641   5
   0   0  19 1.42534 33.6441  14
   0   0  20 3230.36 136.654   7
   0   0  20 3029.07 346.136   2
   0   0  20 2943.72 138.419   5
   0   0  20 2949.98 134.516  14
   0   0  21-49.5437 36.1576   7
   0   0  21-33.3483 132.329   2
   0   0  21 40.9555 48.5111   5
   0   0  21-22.3341 41.6637  14
   0   0  22 5063.47 181.495   7
   0   0  22 4684.95 182.878   5
   0   0  22 4759.07 458.526   2
   0   0  22 4993.77 187.291  14
   0   0  23-36.1113 46.3220  14
   0   0  23 30.8068 42.9395   7
   0   0  23 59.8256 50.9624   5
   0   0  24 780.391 90.5358   5
   0   0  24 885.246 89.0585   7
   0   0  25-34.8858 57.9775   9
   0   0  25 27.0169 56.3955   5
   0   0  25 19.9290 44.2505   7
   0   0  26 632.985 80.1286   7
   0   0  26 513.276 85.8717   5
   0   0  26 515.953 83.9179   9
   0   0  27 27.7467 57.2379   5
   0   0  27 3.84852 58.2364   9
   0   0  27-79.2601 48.2184   7
   0   0  28 383.314 80.5182   5
   0   0  28 364.666 66.7356   7
   0   0  28 298.291 71.8204   9
   0   0  29 71.5949 63.6467  17
   0   0  29 8.99897 54.9930   9
   0   0  29 34.8834 57.5634   5
   0   0  30 1163.10 111.455   5
   0   0  30 1208.24 119.967  17
   0   0  30 1183.12 105.259   9
   0   0  31 84.3805 52.5633   9
   0   0  31-46.8794 61.7444  17
   0   0  31 32.6789 50.5121   5
   0   0  32 28.9859 46.7063   9
   0   0  32 17.1253 42.4953   5
   0   0  33-17.2874 35.9841   9
   0   0  33 64.0285 47.9297  17
   0   0  34 4593.18 175.725  17
   0   0  35-29.8141 34.7596  17
   0   2   0 67918.5 1077.36   4
   0  -2   0 65876.9 916.972   3
   0  -2  -1 56.8177 65.1282   3
   0   2  -1 16.4022 83.3469   4
   0  -2   1 27.0655 66.1700   3
   0  -2   1 49.6473 20.1108   2
   0   2   1 93.1740 99.6078   4
   0  -2   2 9412.85 353.074   3
   0  -2  -2 8466.68 334.550   3
   0   2  -2 8683.35 404.671   4
   0  -2   2 9392.70 188.022   2
   0   2   2 8365.47 382.360   4
   0   2  -3 23349.9 666.825   4
   0   2   3 25440.2 639.221   4
   0  -2  -3 23351.1 556.353   3
   0  -2   3 24607.7 342.150   2
   0  -2   3 23970.0 564.973   3
   0   2   4 9446.04 386.547   4
   0  -2  -4 9251.61 351.737   3
   0   2  -4 8972.01 431.692   4
   0  -2   4 9419.66 239.094   2
   0  -2   4 10095.9 370.650   3
   0  -2  -5 166.086 77.5078   3
   0   2  -5 206.103 112.133   4
   0  -2   5 157.898 51.6938   2
   0  -2   6 14727.2 361.845   2
   0   2  -6 15008.5 569.370   4
   0  -2  -6 13849.0 432.344   3
   0  -2   7 211.184 67.9922   2
   0   2  -7 63.0135 100.721   4
   0  -2  -7 143.751 61.8513   3
   0  -2   8 4808.89 242.922   2
   0   2  -8 4881.12 344.221   4
   0  -2  -8 4433.43 248.627   3
   0  -2   9 91.9773 57.3465   2
   0  -2  -9 17.0166 58.2215   3
   0   2  -9-43.7213 76.8729   4
   0   2 -10 11330.9 537.837   4
   0  -2 -10 11619.2 403.291   3
   0  -2  10 11735.7 424.219   2
   0  -2  11 6513.76 339.724   2
   0  -2 -11 6754.48 309.623   3
   0   2 -11 6514.00 419.552   4
   0  -2 -12 733.901 106.923   3
   0  -2  12 907.748 139.870   2
   0   2 -12 672.781 136.511   4
   0  -2  13-14.6059 77.0779   2
   0  -2 -13-40.1367 52.1511   3
   0  -2  14 2802.29 267.255   2
   0   2 -14 3103.67 306.375   4
   0  -2  15 2387.51 255.094   2
   0   2 -15 2214.28 269.493   4
   0  -2  16 3065.20 127.973  15
   0   2 -16 3105.57 339.033   4
   0  -2  16 2981.37 132.826   9
   0   2  16 2637.33 123.787   6
   0  -2  16 3036.83 293.014   2
   0   2  16 2800.65 134.267   7
   0  -2  17 137.534 35.8744  11
   0   2  17 209.817 43.6698  16
   0  -2  17 206.780 121.207   2
   0   2  17 106.742 49.7852   7
   0   2  17 98.8226 47.3014   5
   0  -2  17 154.934 45.5941  15
   0  -2  17 111.657 41.9565   5
   0   2  17 87.7031 41.2199   6
   0   2 -17 195.608 97.7302   4
   0  -2  17 127.715 53.9192   9
   0   2  18 1811.64 118.714   7
   0  -2  18 1556.92 229.932   2
   0   2  18 1968.28 116.370   6
   0   2  18 1751.94 112.994   5
   0  -2  18 1775.18 106.338  11
   0  -2  18 1868.23 110.515   5
   0   2  18 1743.47 102.950  16
   0  -2  18 1869.41 115.067   9
   0  -2  18 1770.24 106.774  15
   0   2  19 3449.66 133.834  14
   0   2  19 3094.17 138.570  16
   0   2  19 3302.86 161.272   7
   0  -2  19 3167.04 143.507  15
   0   2  19 3377.05 154.335   5
   0   2  19 3316.36 150.953   6
   0  -2  19 3290.40 154.963   9
   0  -2  19 3055.97 144.701   5
   0  -2  19 3132.31 340.248   2
   0  -2  20 384.298 73.4491   5
   0   2 -20 618.913 162.088   1
   0   2  20 359.697 63.2207  16
   0  -2  20 366.610 71.0640   9
   0   2  20 347.407 73.2135   7
   0   2  20 420.533 55.4675  14
   0  -2  20 432.091 65.8185  15
   0   2  20 454.610 79.3648   5
   0  -2  20 578.266 141.187   2
   0   2  20 344.712 67.1582   6
   0   2  21 550.621 64.4393  14
   0   2  21 412.546 78.6618   7
   0  -2  21 563.247 85.0390   9
   0  -2  21 500.070 71.8132  15
   0   2  21 496.651 67.1557  16
   0   2  21 558.381 76.1605   6
   0   2  21 474.423 75.5332   5
   0  -2  21 408.435 152.846   2
   0  -2  21 559.543 79.4100   5
   0   2  22 236.786 71.2788   7
   0   2  22 277.738 69.6363   5
   0  -2  22 326.909 78.5940   9
   0  -2  22 314.224 67.3314   5
   0   2  22 261.736 60.7896   6
   0  -2  22 324.116 62.8642  15
   0  -2  22 221.064 128.157   2
   0   2  22 189.716 51.9280  14
   0   2  23 1876.05 138.107   7
   0  -2  23 1975.46 133.367   5
   0   2  23 1961.04 126.015   6
   0  -2  23 1650.63 254.651   2
   0  -2  23 1858.34 122.548  15
   0   2  23 2010.71 135.350   5
   0  -2  23 1904.72 134.938   9
   0   2  23 1971.19 117.568  14
   0  -2  24 6475.01 232.178   5
   0   2  24 6996.98 232.472   6
   0  -2  24 6352.34 217.723  15
   0  -2  24 6429.81 235.773   9
   0   2  24 6857.73 255.334   7
   0   2  24 6671.84 212.616  14
   0   2  24 6754.21 243.424   5
   0  -2  25 413.960 81.5218   5
   0   2  25 347.393 67.9474   6
   0  -2  25 427.583 86.5035   9
   0   2  25 400.334 83.3128   5
   0   2  25 360.814 86.0587   7
   0  -2  25 480.218 72.6692  15
   0  -2  26 170.930 58.0770  15
   0   2  26 217.620 73.8039   5
   0   2  26 147.168 75.6599   7
   0  -2  26 151.174 69.9186   9
   0  -2  26 179.549 64.4155   5
   0   2  26 178.942 51.7279   6
   0  -2  27 122.027 44.0076  15
   0  -2  27 181.411 69.4190   9
   0   2  27 166.346 65.9863   5
   0   2  27 117.801 39.9439   6
   0  -2  27 188.478 73.8488   5
   0   2  27 230.475 79.8345   7
   0  -2  28-33.9428 68.9018   9
   0  -2  28 1.39142 36.5826  15
   0   2  28-99.2160 60.6203   5
   0  -2  28-8.37534 57.0280   5
   0   2  28 33.5322 64.5080   7
   0  -2  29 381.624 77.3317   9
   0  -2  29 387.538 80.1928   5
   0   2  29 401.793 83.2115   7
   0   2  29 512.834 85.6331   5
   0   2  30 976.400 105.007   7
   0   2  30 933.295 98.8870   5
   0  -2  30 944.751 99.7882   9
   0  -2  30 887.669 95.6410   5
   0  -2  31 496.775 74.1102   5
   0  -2  31 692.216 84.6619   9
   0   2  31 674.386 81.1665   5
   0   2  31 575.243 86.5926   7
   0  -2  32 70.2740 49.2689   5
   0  -2  32 8.08261 41.1082   9
   0  -2  32 69.2013 65.5217  17
   0   2  32-70.9234 45.3107   5
   0   2  32-3.63353 45.9963   7
   0   2  33 839.097 85.8866   7
   0  -2  33 825.692 93.8180  17
   0  -2  34 2308.86 134.377  17
   0  -2  34 1974.95 101.139   9
   0   2  34 2420.70 126.027   7
   0   2  35 1298.02 86.6059   7
   0  -2  35 1450.53 101.640  17
   0  -2  36 410.828 57.9516  17
   0   4   0 16593.1 826.951   4
   0  -4   0 16493.3 696.078   3
   0  -4  -1 801.200 158.806   3
   0   4   1 558.508 182.382   4
   0   4  -1 328.287 188.983   4
   0   4   2 69.2748 138.352   4
   0  -4  -2 136.565 114.785   3
   0   4  -2-88.9291 164.503   4
   0  -4   2 23.8249 34.2826  10
   0  -4   2 73.3245 37.4506  19
   0  -4  -3 7877.46 486.087   3
   0  -4   3 8154.30 228.257  10
   0  -4   3 8258.26 213.997  19
   0   4  -3 7780.50 599.606   4
   0  -4   4 3321.64 136.343  19
   0   4  -4 3285.62 406.264   4
   0  -4  -4 3662.44 160.838  10
   0  -4   4 3344.30 148.696  10
   0  -4  -4 3424.86 317.830   3
   0  -4   5 8951.24 222.841  11
   0  -4   5 8926.61 238.936  10
   0   4  -5 9674.23 680.371   4
   0  -4   5 9098.81 225.277  19
   0  -4  -5 8577.91 497.619   3
   0  -4  -5 8485.21 242.309  10
   0  -4   6 38.2542 37.8509  10
   0  -4   6 9.33324 33.9421  11
   0  -4   6 9.95373 28.7295  19
   0  -4  -6-17.6941 28.9812  10
   0   4  -6 71.8455 134.728   4
   0  -4   6 52.0328 41.6593  15
   0  -4  -6-102.436 97.0543   3
   0  -4  -7-9.86458 23.5066  19
   0  -4  -7 32.6498 34.1783  10
   0  -4   7 35.5459 22.8122  19
   0  -4   7 19.9641 36.4621  11
   0   4  -7-40.1682 112.148   4
   0  -4  -7 31.9034 71.8209   3
   0  -4   7 20.9733 36.9753  10
   0  -4   7 2.51942 39.3028  15
   0   4   7 63.9280 35.6431   6
   0  -4   8 7168.68 210.437  11
   0  -4   8 7849.08 213.489  19
   0  -4  -8 7487.95 289.616  19
   0  -4  -8 7342.70 233.924  10
   0  -4   8 7454.82 230.413  15
   0  -4   8 7437.99 223.890  10
   0   4  -8 7131.30 611.573   4
   0  -4  -8 7672.66 468.176   3
   0   4   8 7672.46 217.320   6
   0  -4   9 16086.5 302.706  19
   0  -4   9 15630.5 324.521  10
   0   4  -9 16355.3 917.175   4
   0   4   9 15698.0 317.527   6
   0  -4  -9 14218.0 402.996  19
   0  -4   9 15634.9 316.663  11
   0  -4  -9 15619.7 670.870   3
   0  -4  -9 15364.4 342.597  10
   0  -4   9 15608.8 330.793  15
   0  -4  10 13757.4 313.554  15
   0   4  10 13965.6 270.087   7
   0  -4 -10 14404.4 641.262   3
   0  -4  10 13534.4 278.713  19
   0   4 -10 14046.0 860.519   4
   0  -4 -10 13296.3 321.765  10
   0  -4  10 12900.2 296.874  11
   0   4  10 13256.8 301.017   6
   0  -4  11 74.9555 42.1783  15
   0   4 -11 179.800 160.028   4
   0  -4 -11 101.568 37.9533  10
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   1  -3  11 396.782 86.5210   2
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   2   4   3 6097.49 487.483   4
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   2   4  11 814.241 90.1652   6
   2  -4  11 727.118 81.2620  11
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   2   4  11 640.747 74.7169  16
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   3   1   5 917.437 72.2343   4
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  -3   1 -14 414.384 116.480   1
  -3  -1 -15 4422.92 355.886   3
  -3   1 -15 4509.58 356.995   1
   3   1  16 25607.7 392.458   5
   3   1  16 25754.5 388.447   7
   3  -1  16 25412.8 382.964   5
   3   1  17 269.858 58.5793   7
   3   1  17 361.000 59.5580  17
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   3   1  17 310.104 66.5967   5
   3  -1  17 307.348 66.0727   5
   3   1  18 10958.0 239.527   6
   3  -1  18 10389.7 270.119   5
   3   1  18 9738.72 248.141  17
   3   1  18 10790.7 279.526   5
   3   1  18 10066.5 265.601   7
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   3   1  19 767.238 90.4897   7
   3   1  19 857.744 99.8326   5
   3   1  19 905.904 94.0598  17
   3   1  19 808.249 73.9883   6
   3  -1  19 773.778 90.8689   5
   3   1  20 1486.23 122.171   5
   3  -1  20 1591.19 122.604   5
   3   1  20 1431.52 113.824  17
   3   1  20 1416.45 115.846   7
   3  -1  21-20.2557 59.9352   5
   3   1  21-1.31013 62.4219   5
   3   1  21-51.1104 59.4830   7
   3   1  21 51.5138 61.6933  17
   3   1  22 39.0229 52.1556  17
   3  -1  22 116.351 67.3973   5
   3   1  22 172.660 69.5707   7
   3   1  22 127.885 79.9595   5
   3   1  23 3506.51 176.862  17
   3   1  23 3536.48 193.500   5
   3  -1  23 3637.77 190.043   5
   3   1  23 3787.80 190.287   7
   3  -1  24 1484.42 136.691   5
   3   1  24 1650.40 131.096  17
   3   1  24 1501.90 129.988   7
   3   1  24 1464.65 139.127   5
   3   1  25 1240.46 132.333   5
   3  -1  25 1093.05 122.123   5
   3   1  25 1259.41 122.595   7
   3   1  25 1089.57 109.703  17
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   3   1  26 1103.83 132.666   5
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   3   1  26 1084.12 109.995  17
   3   1  26 1072.00 116.180   7
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   3   1  27 123.629 81.5902   5
   3   1  27 115.906 60.0399  17
   3  -1  27 83.1246 77.6689  17
   3  -1  27 79.7015 75.7609   5
   3   1  27 106.421 62.5009   7
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   3   1  28 1152.02 130.079   5
   3   1  28 954.272 103.341  17
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   3   1  28 1052.18 111.309   7
   3   1  29 1418.95 118.164  17
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   3   1  29 1499.85 123.113   7
   3   1  30 629.155 99.7025   5
   3  -1  30 597.997 92.9798   5
   3   1  30 535.858 76.4758  17
   3   1  30 685.504 85.4286   7
   3  -1  30 599.385 97.9222  17
   3  -1  31 53.2139 62.5564  17
   3   1  31 85.4997 59.7089   5
   3   1  31 35.9490 50.2967   7
   3  -1  31 97.8226 68.2896   5
   3  -1  32 30.6420 54.2179  17
   3  -1  32 36.2998 49.8910   5
   3   1  32 71.9509 55.3888   5
   3   1  32 47.4460 42.0162   7
   3  -1  33 723.761 76.8744   5
   3   1  33 746.003 73.8860   7
   3  -1  33 828.772 89.3059  17
   3   1  33 627.584 74.8064   5
   3   1  34 79.6658 35.4738   5
   3  -1  34 159.211 44.7044   5
   3  -1  34 87.5120 45.8562  17
   3  -1  35 711.568 69.2358  17
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   3   3 -21 3844.97 497.562   4
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   3   3 -20 1737.46 367.722   4
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  -3   3  18 161.140 54.0826   5
  -3   3  18 169.420 50.8957  14
  -3   3  18 217.180 60.4740   6
   3   3 -18 342.842 192.659   4
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  -3  -3  18 267.976 62.6871  20
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   3   3 -17 2448.39 375.008   4
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   3   3 -16 4743.79 512.994   4
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  -3   3  15 11097.6 274.631   6
   3   3 -15 11288.7 753.536   4
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  -3  -3  14 9418.49 234.888  20
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  -3   3  13 116.691 45.5498   6
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  -3   3  13 160.444 39.6216   7
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   3   3 -13 138.425 132.017   4
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  -3   3  12 11505.7 279.278  16
   3   3 -11 8950.04 609.547   4
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  -3  -3  10 10538.8 489.515   3
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   3   3 -10 10544.7 660.059   4
   3   3  -9 96.0373 141.622   4
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   3   3  -8 3645.37 386.368   4
  -3   3   7 3466.66 215.165   1
  -3  -3   7 3640.48 296.889   3
   3   3  -7 3701.60 386.188   4
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  -3   3   6 3231.11 214.209   1
  -3  -3   6 3076.30 230.888   2
  -3  -3   6 2864.12 263.556   3
   3   3  -6 3408.17 362.679   4
  -3   3   5-143.395 54.6348   1
  -3  -3   5-95.5972 94.7251   3
   3   3  -5 66.2129 121.366   4
  -3   3   4 345.898 85.9794   1
  -3  -3   4 218.942 118.744   3
   3   3  -4 195.646 133.571   4
  -3  -3   3 11053.4 512.367   3
  -3   3   3 9784.06 412.942   1
   3   3  -3 9670.53 562.095   4
  -3  -3   2 51961.5 1118.97   3
   3   3  -2 53723.7 1269.79   4
   3   3  -1 6005.02 426.109   4
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  -3  -3   0 12553.1 563.773   3
   3   3   0 12485.0 601.113   4
  -3  -3  -1 7524.48 442.614   3
   3   3   1 7827.80 463.159   4
   3   3   2 678.338 141.258   4
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  -3  -3  -3 27.7927 112.155   3
   3   3   3 251.207 111.043   4
  -3  -3  -4 1841.52 232.245   3
   3   3   4 1455.88 212.726   4
  -3  -3  -5 921.970 171.071   3
   3   3   5 624.234 129.208   4
  -3  -3  -6 12320.9 585.571   3
  -3   3  -6 12867.5 672.821   4
   3   3   6 14379.5 556.592   4
  -3   3  -7 1024.66 213.178   4
  -3  -3  -7 856.965 167.687   3
  -3  -3  -8 5488.88 400.685   3
  -3   3  -8 5572.56 456.334   4
  -3   3  -9 10479.8 619.101   4
  -3  -3  -9 10402.8 550.242   3
  -3  -3 -10 6162.62 441.422   3
   3  -3  10 6532.41 194.103  15
   3   3  10 6418.52 208.010   5
   3   3  10 6344.33 196.396   6
   3  -3  10 6263.28 192.942  11
  -3   3 -10 5879.54 469.709   4
  -3   3 -11 2803.67 348.519   4
   3  -3  11 2415.60 122.176  15
  -3  -3 -11 2270.90 280.909   3
   3   3  11 2413.60 134.021   5
   3   3  11 2297.95 119.750   7
   3  -3  11 2320.11 124.076  11
  -3   3 -11 2541.17 136.302   8
   3  -3  11 2369.38 128.688   9
   3   3  11 2147.99 121.083   6
   3  -3  12 1741.00 113.878   5
  -3   3 -12 1868.45 120.202   8
  -3  -3 -12 1981.42 259.629   3
   3   3  12 1732.47 111.157   7
   3   3  12 1721.41 114.149   6
  -3   3 -12 1674.64 263.705   1
   3   3  12 1819.17 123.070   5
   3  -3  12 1550.04 106.435  11
   3  -3  12 1653.97 105.774  15
   3  -3  12 1921.64 118.572   9
   3  -3  13 783.038 90.6974   5
   3  -3  13 766.892 78.9714  15
   3   3  13 972.890 90.3440   6
  -3   3 -13 942.057 90.6839   8
   3   3  13 782.542 80.4217   7
   3   3  13 960.554 95.2464   5
   3  -3  13 844.375 85.2017  11
  -3  -3 -13 616.381 155.782   3
  -3   3 -13 806.702 206.544   1
   3  -3  13 683.508 75.2425   9
   3  -3  14 509.324 76.1700  11
  -3   3 -14 448.127 69.0716   8
   3  -3  14 589.542 74.3587  15
   3   3  14 450.686 70.2875   7
   3   3  14 611.095 85.9309   5
  -3   3 -14 351.261 151.242   1
   3  -3  14 420.306 65.3232   9
   3   3  14 621.980 76.1217   6
   3  -3  14 436.583 73.2412   5
   3   3  15 11820.0 303.424   5
   3  -3  15 11703.5 278.281   9
   3  -3  15 11706.0 281.785  15
   3  -3  15 11426.7 297.082  11
   3   3  15 11371.2 296.909   7
  -3   3 -15 11173.6 292.839   8
   3   3  15 11690.0 299.384   6
   3  -3  15 11634.5 292.093   5
  -3   3 -15 11242.1 708.997   1
   3  -3  16 577.082 75.9755  15
   3   3  16 638.866 89.0862   5
   3  -3  16 521.546 81.3612   5
   3   3  16 641.942 84.3997   7
   3  -3  16 548.381 79.1854   9
   3   3  16 627.576 87.1978   6
  -3   3 -16 422.839 163.867   1
   3   3  17 2241.77 146.153   7
   3   3  17 2151.91 146.647   5
  -3   3 -17 1793.18 305.830   1
   3  -3  17 2080.03 141.555   5
   3   3  17 2335.21 146.813   6
   3  -3  17 2284.80 134.499  15
   3  -3  17 2090.24 129.693   9
   3   3  18 1370.34 120.760   7
   3  -3  18 1435.82 112.914  15
   3   3  18 1499.49 132.327   5
   3  -3  18 1247.03 115.299   5
   3   3  18 1464.41 122.911   6
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   3  -3  18 1358.31 110.183   9
   3   3  19 1052.55 115.493   7
  -3   3 -19 941.383 234.001   1
   3   3  19 1186.96 128.066   5
   3  -3  19 1187.87 118.086   5
   3  -3  19 1215.78 107.246  15
   3   3  19 1160.96 112.730   6
   3  -3  19 1123.50 104.684   9
   3  -3  20 9641.13 300.340   5
   3   3  20 9501.21 304.911   7
   3  -3  20 9627.60 276.366  15
   3   3  20 9726.66 311.656   5
   3   3  20 9648.84 295.478   6
   3  -3  20 9605.59 270.210   9
   3   3  21 2370.65 168.568   5
   3  -3  21 2176.62 155.560   5
   3   3  21 2254.25 151.219   6
   3   3  21 1954.73 148.770   7
   3  -3  21 2171.52 137.913  15
   3  -3  21 2305.78 142.542   9
   3  -3  22 391.482 75.8403   9
   3   3  22 296.219 72.3416   6
   3  -3  22 344.471 71.5076  15
   3   3  22 376.807 95.4141   5
   3   3  22 427.937 94.6729   7
   3  -3  22 227.331 81.0060   5
   3   3  23 548.649 84.9231   6
   3   3  23 649.738 111.185   5
   3  -3  23 574.087 80.8577  15
   3   3  23 581.898 103.674   7
   3  -3  23 608.121 107.089   5
   3  -3  23 526.247 80.2720   9
   3  -3  24 4811.31 223.990   5
   3  -3  24 5151.32 199.722  15
   3   3  24 4954.49 235.505   5
   3   3  24 4586.96 228.159   7
   3   3  24 5014.70 212.951   6
   3  -3  24 4729.39 191.691   9
   3   3  25 378.857 93.4354   5
   3  -3  25 358.675 88.7518   5
   3  -3  25 234.179 59.3307  15
   3   3  25 264.863 82.4205   7
   3   3  25 315.421 67.5676   6
   3  -3  26 1519.39 137.934   5
   3   3  26 1665.55 144.791   7
   3   3  26 1695.30 120.274   6
   3   3  26 1677.94 147.160   5
   3  -3  26 1538.89 133.832  17
   3  -3  26 1737.06 113.424  15
   3  -3  27 1840.97 141.087  17
   3  -3  27 1675.30 136.020   5
   3   3  27 1763.36 144.032   7
   3   3  27 1949.30 149.050   5
   3   3  27 1757.51 117.227   6
   3   3  28 777.493 101.094   5
   3  -3  28 833.885 99.8390   5
   3   3  28 922.720 107.471   7
   3  -3  28 900.440 104.487  17
   3   3  28 824.134 80.6864   6
   3   3  29 325.662 74.1094   5
   3   3  29 288.777 68.7720   7
   3  -3  29 279.045 72.3893   5
   3  -3  29 333.398 73.0488  17
   3   3  29 300.935 50.6337   6
   3   3  30 650.300 83.9847   5
   3  -3  30 591.332 81.4416   5
   3   3  30 620.040 82.6137   7
   3  -3  30 491.242 77.1475  17
   3  -3  31 3001.55 142.515   5
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   3   3  32 255.924 49.6005   7
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   3  -3  32 296.369 55.3554   5
   3   3  33 123.256 39.1958   7
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   3   5  11 714.091 93.4636   6
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   3   7 -15 3299.49 187.124   8
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   4  -4   4 13157.5 287.270  19
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   4  -4   4 11631.6 350.130  15
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   4  -4   4 12855.7 275.124  11
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   4   4   4 13600.9 691.055   4
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   4   4   4 12513.5 281.140   6
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   4  -4   5 1670.21 136.907  15
   4   4   5 1922.57 278.224   4
   4  -4   5 1716.28 109.712  19
   4  -4   5 1840.66 110.664  11
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   4   4   5 1649.93 109.996   6
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   4  -4   6 2251.20 122.010  19
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   4  -4   6 1994.58 142.732  15
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   4  -4   6 2222.42 125.874  11
   4   4   6 2192.01 128.343   6
   4  -4   7 288.740 48.9033  19
   4   4   7 267.076 60.1115   6
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   4  -4   7 145.305 55.7874  15
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   4  -4   7 241.091 56.3718  11
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   4  -4   8 1567.36 111.101  11
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   4   4   8 1553.82 118.983   6
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   4  -4   9 851.036 78.1305  19
   4  -4   9 781.045 87.3557  15
   4   4   9 651.899 74.7808   7
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   4  -4   9 786.738 89.2497  11
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   4   4   9 682.352 87.6664   6
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   4   4  10 119.664 66.3162   5
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   4  -4  10 193.136 56.4174  11
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   4   4  10 152.043 61.9875   6
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   4   4  11 823.149 105.283   5
   4   4  11 752.230 81.2065   7
   4  -4  11 786.934 73.2531  19
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   4  -4  11 896.459 97.0899  11
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   4   4  11 843.697 94.6943   6
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   4   4  12-1.78516 72.1677   5
   4   4  12 167.347 63.4070   6
   4   4  12 76.3555 44.5715   7
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   4   4  13 44.5545 74.1671   5
   4  -4  13 43.2860 44.2571  11
   4   4  13 65.7423 51.5635   7
   4  -4  13 29.6451 62.0192   5
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   4  -4  14 3313.87 171.473  15
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   4   4  14 2956.36 173.119   6
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   4   4  15 1593.88 141.581   5
   4  -4  15 1557.87 125.778  15
   4   4  15 1369.00 116.504   7
   4  -4  15 1327.68 126.764   5
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   4   4  15 1351.89 127.292   6
   4   4  16 290.834 82.2649   6
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   4  -4  16 474.336 85.3278  15
   4   4  16 450.258 101.820   5
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   4   4  16 323.576 78.3898   7
   4  -4  16 439.036 92.5756   5
   4  -4  17 276.226 87.9676   5
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   4  -4  17 297.161 75.6528  15
   4   4  17 136.811 73.3960   6
   4   4  17 216.144 93.2325   5
   4   4  17 195.701 64.0151   7
   4   4  18-14.4049 68.0472   6
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   4   4  18 21.8360 80.0653   5
   4   4  18 55.7145 56.2677   7
   4  -4  18-15.4287 84.2742   5
   4   4  19 1118.82 118.785   7
   4  -4  19 1376.14 110.854  17
   4  -4  19 1241.52 132.889   5
   4  -4  19 1175.59 113.717  15
   4   4  19 1253.20 137.438   5
   4   4  19 1364.31 132.434   6
   4  -4  20 956.682 122.472   5
   4  -4  20 1104.92 101.671  17
   4  -4  20 959.694 104.771  15
   4   4  20 1170.88 120.207   7
   4   4  20 1080.45 133.502   5
   4   4  20 874.364 109.405   6
   4   4  21 3024.54 192.560   5
   4  -4  21 2733.47 159.068  15
   4  -4  21 2633.05 154.134  17
   4   4  21 2657.66 170.176   7
   4   4  21 2843.87 173.934   6
   4  -4  21 2838.13 177.092   5
   4   4  22 2569.36 165.914   7
   4  -4  22 2667.34 154.143  17
   4  -4  22 2570.49 151.196  15
   4   4  22 2548.01 175.629   5
   4  -4  22 2768.29 176.076   5
   4   4  22 2708.17 168.772   6
   4  -4  23 1444.54 133.502   5
   4  -4  23 1451.03 114.554  17
   4  -4  23 1542.99 118.722  15
   4   4  23 1396.67 139.238   5
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   4   4  23 1490.29 127.036   6
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   4   4  24 28.2804 50.4277   6
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   4  -4  24 56.6010 46.9356  15
   4   4  24 7.27154 73.8790   5
   4   4  24-7.62503 56.0980   7
   4  -4  24 21.8514 63.5905   5
   4   4  25 451.943 73.9777   6
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   4   4  25 494.537 83.6978   7
   4  -4  25 368.583 63.1694  15
   4  -4  25 466.483 84.9116   5
   4   4  26 1157.54 106.787   7
   4  -4  26 1112.74 96.0419  17
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   4   4  26 1234.99 100.980   6
   4  -4  27 20.6601 36.4501  17
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   4   4  27 67.7092 48.8814   7
   4   4  27 47.7042 36.1637   6
   4  -4  28 58.2095 45.5282   5
   4   4  28 86.6383 43.8461   7
   4  -4  28 52.7241 37.4143  17
   4   4  28 38.1174 34.3922   6
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   4   4  29 2513.56 107.740   6
   4  -4  29 2398.94 122.374   5
   4  -4  30 1667.66 92.1641   5
   4   4  30 1560.44 93.1575   7
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   4   6 -20 3219.13 221.195   8
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   4   6 -19 237.193 81.7541   8
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   4   6 -18 962.280 133.971   8
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  -4  -6  11 339.463 80.7845  11
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   4  -6 -10 19058.7 393.748  10
   4  -6  -9 120.791 75.3172  12
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   4  -6  -9 256.274 58.5025  10
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   4  -6  -8 2075.60 166.498  12
   4  -6  -8 1922.80 134.189  10
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   4  -6  -7-66.6069 58.7709  12
   4  -6  -7 28.7972 41.0299  10
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   4  -6  -6 8414.50 276.392  10
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   4  -6  -4 1592.69 144.784  19
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   4  -6  -3 3681.30 205.839  19
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   4  -6  -2 6904.28 274.489  19
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   4   6  -1 1249.38 120.004   8
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   4   6   0 1755.88 136.034   8
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   4  -6   1 1663.81 134.542  19
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   4  -6   2 166.708 57.7770  19
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   4  -6   3 15478.6 387.964  19
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   4  -6   3 14310.8 331.978  11
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   4  -6   4 12583.3 348.430  19
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   4  -6   4 12255.7 314.083  11
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   4  -6   5 8988.48 294.074  19
   4  -6   5 9085.48 274.802  11
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   4   6   5 8500.55 254.559   6
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   4  -6   6 9587.71 299.963  19
   4   6   6 8684.20 264.304   6
   4  -6   6 8826.74 275.418  11
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   4  -6   7 304.201 66.4611  11
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   4   6   7 209.980 60.2863   6
   4  -6   7 217.997 62.9473  19
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   4   6   8 71.4381 50.5247   6
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   4  -6   8 43.5949 46.2685  19
   4  -6   8 92.4182 51.0808  11
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   4  -6   9 1161.53 104.791  19
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   4  -6   9 1358.43 119.332  11
   4   6   9 1406.35 118.306   6
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   4  -6  10 1043.13 109.043  11
   4   6  10 1071.77 104.930   6
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  -4   6 -11 499.453 101.597   8
   4   6  11 396.013 74.8886   6
   4  -6  11 576.275 99.6549   5
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   4  -6  12 6748.93 257.780   5
   4   6  12 6445.30 244.403   6
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  -4   6 -12 6571.38 287.891   8
   4   6  13 2803.81 165.632   6
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   4  -6  13 2667.24 169.027   5
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   4  -6  14 62.4872 66.9217   5
   4   6  14 40.9589 48.9404   6
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   4   6  15 267.474 65.1297   6
   4  -6  15 227.593 80.0707   5
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   4   6  16 202.647 60.3666   6
   4  -6  16 147.306 65.4570   5
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   4  -6  17 10.3724 59.1862   5
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   4   6  17 3.90881 42.5415   6
   4   6  18-0.29877 41.4769   6
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   4  -6  18 26.5379 58.2882   5
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   4   6  19 61.2445 49.0139   6
   4  -6  19 43.0823 50.0937   5
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   4  -6  20 3441.82 158.100   5
   4   6  20 3358.94 155.191   6
   4   6  21 1117.99 90.9372   6
   4  -6  21 970.380 89.6147   5
   4  -6  22 103.590 47.9092   5
   4   6  22 114.379 40.4537   6
   4  -6  23 811.205 68.4457   5
   4   6  23 830.871 69.7368   6
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   4   8  -9 128.152 40.4795   8
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   4   8  -8 31.3371 27.6576   8
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  -4   8   7 132.053 51.9104  16
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   7  -1  11 5676.87 197.338   7
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   7  -1  12 9204.96 254.069  17
   7   1  12 9323.84 247.491   5
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   7   1  12 9540.19 265.190   7
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   7   1  13 2623.01 142.402  17
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   7  -1  14 41.0578 56.6837  17
   7   1  14-13.7410 56.7620  17
   7  -1  14 65.1874 47.3057  13
   7   1  14 35.7129 59.0800   5
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   7  -1  14 9.60045 54.1707   5
   7   1  14 3.74909 50.6343   7
   7  -1  14-5.02110 39.8365   7
   7   1  15 1057.78 103.835  17
   7  -1  15 916.311 101.659  17
   7   1  15 1024.43 103.383   5
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   7   1  15 1061.79 107.686   7
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   7   3   8 537.925 84.1000   5
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   7   3   8 516.140 72.9702   7
   7  -3   8 555.808 75.6901   5
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   7   3   9 8524.17 265.614   5
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   7   3  10 860.076 98.7734   5
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   7   3  11 2882.05 156.808   7
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   7   3  11 2954.99 163.533   5
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   7   3  12 961.945 102.535   7
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   7   3  13 18028.8 398.630   5
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   7  -3  13 18538.7 387.062   5
   7   3  13 18383.1 397.521   7
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   7   3  13 18561.0 409.961   6
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   7  -3  14 623.533 83.2086  17
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   7   3  14 542.839 97.5653   5
   7   3  14 633.902 94.2531   7
   7  -3  14 590.680 93.7150   5
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   7   3  14 594.361 95.3608   6
   7  -3  15 2846.08 156.076  17
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   7  -3  15 2963.06 169.876   5
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   7   3  15 2922.78 174.522   7
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  -7  -3 -15 2692.37 193.395  11
   7   3  15 2765.86 170.236   6
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  -8   2   7 11849.4 485.873   2
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  -8  -2   6 1582.91 219.466   3
  -8   2   5 395.319 133.924   1
  -8  -2   5 392.953 134.185   3
  -8  -2   4 6583.01 439.128   3
  -8   2   4 6004.31 455.426   1
  -8  -2   3 115.829 122.344   3
  -8   2   3 141.469 156.494   1
  -8  -2   2 3299.68 335.438   3
  -8   2   2 4399.38 405.817   1
  -8  -2   1 3219.87 329.611   3
  -8   2   1 3033.22 346.713   1
  -8  -2   0 965.556 194.392   1
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  -8   2   0 1045.57 222.151   1
  -8  -2  -1 3078.25 345.974   3
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  -8   2  -1 2220.20 315.869   1
  -8  -2  -2 944.740 196.671   1
  -8  -2  -2 818.792 179.255   3
  -8   2  -2 922.075 235.793   1
  -8  -2  -3 2362.90 305.228   3
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  -8   2  -3 2098.41 313.515   1
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  -8  -2  -4 1028.46 248.962   3
   8  -2   4 1224.42 124.225  13
   8   2   4 1250.11 99.4585   7
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  -8  -2  -5 1580.44 247.185   1
   8   2   5 1273.72 88.2782  13
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   8  -2   5 1496.22 129.125  13
   8   2   5 1233.22 100.991   7
  -8   2  -5 1270.64 96.1204   8
  -8   2  -5 1323.42 263.551   1
   8   2   6 5417.84 185.188   5
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   8   2   6 5881.55 185.965  13
   8  -2   6 6309.18 243.523  13
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   8   2   6 5846.90 203.549   7
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   8  -2   7 3353.54 154.412  17
   8   2   7 3234.88 145.714   5
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   8  -2   7 3147.50 133.342   5
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   8  -2   7 3369.26 181.011  13
   8   2   7 3279.35 158.245   7
  -8   2  -7 2929.48 140.159   8
  -8   2  -7 3869.63 433.529   1
   8  -2   8 12765.7 295.829  17
   8   2   8 12525.4 282.527   5
  -8  -2  -8 13317.8 775.388   3
   8  -2   8 12985.5 270.152   5
  -8  -2  -8 13392.4 668.686   1
   8  -2   8 12674.2 327.429  13
   8   2   8 11820.9 298.158   7
  -8   2  -8 12511.4 279.461   8
  -8   2  -8 13787.4 807.120   1
   8  -2   9 3762.58 165.237  17
   8   2   9 3651.95 158.390   5
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   8  -2   9 3821.06 154.882   5
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   8  -2   9 3920.31 181.378  13
   8   2   9 3569.92 169.006   7
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   8  -2  10 1165.18 100.054  17
   8   2  10 1340.18 106.445   5
   8  -2  10 1277.47 99.3678   5
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   8  -2  10 1155.86 105.615  13
   8   2  10 1292.55 111.772   7
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   8  -2  11-25.9148 50.2298  17
   8   2  11 13.6040 46.9943   5
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   8  -2  11 48.0705 49.9153  13
   8  -2  11 50.3641 51.9801   5
   8   2  11 6.33384 51.6044   7
   8  -2  11 293.558 63.3322   7
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   8   2  12 5382.02 206.231   5
   8  -2  12 5318.97 200.894   5
   8   2  12 5210.81 213.779   7
   8  -2  12 5017.72 191.173  13
   8  -2  12 4925.10 199.082  17
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   8   2  13 2028.33 135.280   5
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   8  -2  13 1974.21 122.970  13
   8   2  13 2091.78 144.206   7
   8  -2  13 1972.84 135.104   5
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   8  -2  13 1904.22 130.331  17
   8  -2  14 1095.05 106.565  17
   8   2  14 1237.26 118.035   5
   8  -2  14 891.709 103.086   5
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   8  -2  14 1041.80 94.8543  13
   8   2  14 804.591 101.085   7
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   8  -2  15 195.068 69.6496  17
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   8   2  15 208.895 77.2956   5
   8  -2  15 183.031 54.7059  13
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   8  -2  15 225.984 74.8908   5
   8   2  15 180.189 68.8028   7
   8   2  16 1155.87 121.254   5
   8  -2  16 932.269 106.382   5
   8  -2  16 859.718 88.3440  13
   8   2  16 970.538 115.571   7
   8  -2  16 982.218 110.623  17
  -8   2 -16 862.830 256.713   1
   8   2  16 927.423 102.272   6
   8  -2  17 7331.59 266.590  17
   8   2  17 7264.87 273.164   5
   8  -2  17 7152.58 260.584   5
   8  -2  17 7216.81 221.064  13
   8   2  17 7342.01 279.347   7
  -8   2 -17 6456.48 652.762   1
   8   2  17 7278.05 254.912   6
   8  -2  18 3892.56 204.192  17
   8   2  18 3948.45 210.737   5
   8  -2  18 3850.55 198.630   5
   8   2  18 3596.37 201.741   7
   8   2  18 3918.90 187.379   6
   8  -2  19 3900.78 206.379  17
   8   2  19 4097.32 217.082   5
   8  -2  19 3930.70 204.646   5
   8   2  19 3827.55 211.401   7
   8   2  19 3830.89 183.549   6
   8  -2  20 7531.74 281.767  17
   8   2  20 7896.68 294.032   5
   8  -2  20 7894.37 280.036   5
   8   2  20 7805.01 293.476   7
   8   2  20 7577.66 249.004   6
   8  -2  21 1531.43 138.219  17
   8   2  21 1565.16 147.955   5
   8  -2  21 1595.47 141.718   5
   8   2  21 1593.91 144.936   7
   8   2  21 1438.56 110.713   6
   8   2  22 322.025 55.8195   6
   8  -2  22 249.289 83.7574  17
   8   2  22 381.147 96.2623   5
   8  -2  22 285.344 84.2748   5
   8   2  22 230.017 79.2608   7
   8  -2  23 2723.10 173.926  17
   8   2  23 2925.41 186.049   5
   8  -2  23 2691.12 171.571   5
   8   2  23 2839.52 178.448   7
   8  -2  24 306.294 77.3336  17
   8   2  24 371.464 91.7822   5
   8  -2  24 428.543 89.5051   5
   8   2  24 365.212 83.3428   7
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   8  -2  25 2250.45 150.309  17
   8   2  25 2471.16 163.131   5
   8  -2  25 2303.65 153.584   5
   8   2  25 2326.90 150.979   7
   8  -2  26 1038.70 106.461   5
   8   2  26 916.981 107.253   5
   8   2  26 1031.95 103.683   7
   8   2  27 848.785 96.4456   5
   8  -2  27 935.730 98.7911   5
   8   2  27 843.393 89.0942   7
   8   2  28-14.1011 52.0821   5
   8  -2  28-79.1884 52.2910   5
   8   2  28-97.2575 41.1703   7
   8   2  29 131.400 51.8255   5
   8  -2  29 163.221 50.3491   5
   8   2  29 178.047 45.3330   7
   8  -2  30 1957.25 104.773   5
   8   2  30 2041.10 108.106   5
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   8  -4 -30 3646.61 288.086  12
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   8  -4 -28 2667.66 234.897  12
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   8  -4 -27 1359.79 175.846  12
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   8   4 -16 18291.4 1130.41   4
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  -8   4  15 13938.8 357.384   6
   8   4 -15 14309.1 974.029   4
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   8   4 -14 4294.26 527.256   4
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   8   4 -13 2055.50 396.580   4
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   8  -4 -12 244.185 92.4377  12
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   8  -4 -11 2088.32 186.022  12
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  -8   4  11 1954.07 135.261   6
   8   4 -11 1602.50 343.240   4
  -8   4  10 216.961 76.2110  16
  -8   4  10 178.556 67.9778   8
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   8  -4 -10 160.846 91.9075  12
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   8   4 -10 253.799 234.516   4
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   8  -4  -9 1072.93 140.151  12
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   8   4  -9 444.247 201.201   4
  -8   4   8 474.255 81.2853   8
  -8  -4   8 405.508 171.127   3
   8  -4  -8 280.887 94.4020  12
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   8  -4  -7 93.8881 85.0240  12
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  -8   4   6 229.110 68.7719   8
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   8  -4  -6 310.038 96.0496  12
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  -8   4   5 2675.46 168.194   8
   8  -4  -5 2896.18 208.759  12
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   8   4  -5 2739.45 410.974   4
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   8  -4  -4 209.622 88.3817  12
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   8  -4  -3 1161.01 151.396  12
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  -8  -4   3 1350.77 115.393  10
   8   4  -3 1005.62 262.437   4
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   8  -4  -2 42.0496 80.5720  12
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   8   4  -2-101.683 141.999   4
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   8  -4  -1 7883.63 346.754  12
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   8   4  -1 7782.23 608.619   4
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  -8  -4   1 7287.47 264.247  10
  -8   4   0 999.215 114.892   8
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   8  -4   0 1021.79 144.789  12
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  -8  -4   0 950.698 108.838  10
  -8   4   0 589.863 217.714   1
  -8   4  -1 762.374 102.694   8
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   8  -4   1 654.241 135.515  12
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  -8  -4  -2 7514.84 622.619   3
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  -8   4  -3 2743.46 386.417   1
  -8  -4  -3 3065.46 399.871   3
  -8   4  -3 2590.11 174.596   8
   8  -4   3 2620.74 139.176   5
  -8  -4  -3 2494.85 171.780  11
  -8   4  -4 2330.25 165.867   8
   8  -4   4 2524.27 137.104   5
  -8  -4  -4 2415.96 360.896   3
  -8   4  -4 2644.96 373.766   1
   8  -4   4 2406.91 176.125  13
  -8  -4  -4 2249.81 171.281  11
  -8   4  -5 1709.96 146.499   8
   8  -4   5 1729.41 118.676   5
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   8  -4   5 1587.24 144.057  13
  -8   4  -5 1936.73 344.199   1
  -8  -4  -5 1701.46 150.870  11
  -8   4  -6 978.613 114.515   8
  -8   4  -6 1608.20 313.752   1
   8  -4   6 1052.93 101.853   5
  -8  -4  -6 1350.31 276.667   3
  -8  -4  -6 1093.02 129.517  11
  -8   4  -7 157.130 150.467   1
  -8   4  -7 20.3720 55.4634   8
  -8  -4  -7 163.098 111.364   3
   8  -4   7 22.1556 55.1005   5
  -8  -4  -7 53.6338 65.0673  11
  -8   4  -8 171.297 68.6988   8
  -8  -4  -8 182.865 147.869   3
  -8   4  -8 9.64402 197.056   1
   8   4   8 246.963 59.9263   7
   8  -4   8 128.974 59.5303   5
  -8  -4  -8 138.641 80.4931  11
  -8   4  -9 3847.65 486.425   1
  -8   4  -9 4128.83 214.382   8
   8  -4   9 4073.42 187.246   5
  -8  -4  -9 4091.64 484.779   3
   8   4   9 4401.87 193.063   7
  -8  -4  -9 4298.31 239.433  11
   8   4  10 233.744 83.7538   6
  -8   4 -10 275.428 78.8654   8
  -8   4 -10 47.3282 123.094   1
   8   4  10 197.601 60.0750   7
   8  -4  10 213.445 72.1096   5
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   8   4  11 584.687 98.1336   6
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   8   4  11 645.500 92.2835   7
   8  -4  11 600.939 90.4959   5
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   8   4  12 82.2368 70.1678   6
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   8   4  12 21.7372 71.7676   5
   8   4  12-0.51676 50.6905   7
   8  -4  12 30.7392 61.1204   5
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   8  -4  13 1419.83 129.316   5
   8   4  13 1208.75 126.243   5
   8   4  13 1562.52 128.734   7
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   8   4  13 1524.10 141.293   6
   8   4  14 602.865 100.584   6
   8   4  14 584.711 106.992   5
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   8   4  14 628.476 94.1285   7
   8  -4  14 484.993 89.4166   5
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   8   4  15 386.066 90.4949   6
   8   4  15 387.584 97.2389   5
   8   4  15 384.309 82.9304   7
   8  -4  15 496.774 85.5160   5
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   8   4  16 14.5003 61.8750   6
   8   4  16-41.2025 68.1844   5
   8   4  16 93.8415 58.1425   7
   8  -4  16 9.76016 62.9643   5
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   8   4  17 1196.92 125.283   5
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   8   4  17 1251.61 119.275   7
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   8   4  17 1242.65 122.564   6
   8   4  18 114.462 57.1929   6
   8   4  18 23.1675 71.0325   5
   8  -4  18 35.6024 61.3552   5
   8   4  18 56.3583 58.4340   7
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   8   4  19 966.345 119.654   5
   8  -4  19 692.891 94.4344   5
   8   4  19 818.707 98.6413   7
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   8   4  19 790.726 101.539   6
   8  -4  20 1232.81 114.425   5
   8   4  20 1103.96 108.873   7
   8   4  20 1083.58 106.974   6
   8   4  21 324.204 64.7778   6
   8  -4  21 315.315 74.6186   5
   8   4  21 371.037 73.8161   7
   8  -4  22 4598.67 188.906   5
   8   4  22 4550.40 188.284   7
   8   4  22 4320.71 178.365   6
   8   4  23 38.8530 40.0357   6
   8  -4  23 134.369 52.2397   5
   8   4  23 14.6652 40.6356   7
   8  -4  24 3935.97 162.397   5
   8   4  24 3832.76 157.251   7
   8   4  24 3849.57 145.654   6
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   8  -4  25 649.944 71.8355   5
   8   4  25 682.574 68.2048   7
   8   4  25 627.719 58.2713   6
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   8   4  26 3941.77 138.665   7
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   8  -6 -22 246.486 80.2804  12
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   8  -6 -17 327.612 99.5851  12
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   8  -6 -15 609.175 134.189  12
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   8  -6 -14 1715.52 180.233  12
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   8  -6 -11 164.118 100.826  12
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   8  -6 -10 926.379 147.762  12
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   8  -6  -9 763.389 141.865  12
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   8  -6  -8 2609.09 217.640  12
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   8  -6  -7 105.662 95.6420  12
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   8  -6  -5 409.122 117.385  12
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   8  -6  -4 8932.85 370.795  12
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   8  -6   3 657.090 82.4071   5
   8   6   3 604.604 79.0182   6
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   8   6   4 76.9037 38.0961   6
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   8  -6   4 70.9792 51.5183   5
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   8   6   5 9.04236 43.3336   6
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   8  -6   5 32.2046 47.1487   5
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   8   6   6 291.573 60.2623   6
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   8  -6   6 418.716 75.9190   5
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   8   6   7 11.4690 45.1466   6
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   8  -6   8 2143.47 130.542   5
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   8   6   8 2097.26 138.204   6
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   8  -6   9 1576.12 115.186   5
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   8   6   9 1781.73 124.789   6
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   8  -6  10 2908.87 149.434   5
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   8   6  10 3126.29 161.356   6
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   8  -6  11 1169.87 99.8841   5
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   8   6  11 1248.51 106.634   6
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   8  -6  12 3458.74 152.626   5
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   8   6  12 3686.49 171.712   6
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   8  -6  13 937.438 86.0530   5
   8   6  13 1054.00 94.4598   6
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   8   6  14 44.9469 36.6375   6
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   8  -6  14 34.8080 43.5628   5
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   8  -6  15 436.783 61.9160   5
   8   6  15 434.661 64.7311   6
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   8   6  16-11.5459 36.5108   6
   8  -6  16 25.1985 34.9540   5
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   8   6  17 4507.21 160.391   6
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   8  -6  18 3133.84 121.700   5
   8   6  18 3603.35 136.478   6
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  -9   1  32 6837.92 241.404  14
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  -9   1  28 191.425 64.9344  15
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  -9   1  26 119.271 63.9166   7
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  -9  -1  24 18047.6 412.915  15
  -9   1  24 17688.7 386.800  15
  -9   1  24 17494.6 394.577   7
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  -9   1  24 17158.6 401.186  14
  -9   1  24 17705.1 869.508   2
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  -9  -1  23 22995.6 458.597  15
  -9   1  23 22375.8 433.740  15
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  -9   1  23 22566.2 447.634  14
  -9   1  23 21899.7 966.015   2
  -9  -1  23 22153.5 1031.22   2
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   9  -1 -19 1067.53 110.989  12
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   9  -1 -18 2866.22 173.789  12
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   9  -1 -17 2740.75 168.015  12
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  -9  -1  16 3680.27 143.183  14
  -9   1  16 3882.48 164.633  14
   9  -1 -16 3802.59 197.142  12
  -9   1  16 4071.01 368.592   2
  -9  -1  16 3662.14 415.209   2
  -9   1  15 1787.67 110.417   8
  -9  -1  15 1932.29 107.691  18
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  -9   1  15 1955.72 114.574  14
   9  -1 -15 2067.84 144.400  12
  -9   1  15 2289.25 291.665   2
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  -9   1  14 4213.51 147.806  16
  -9  -1  14 4178.65 168.751  15
  -9   1  14 3814.05 155.997  14
  -9   1  14 4408.89 165.323   8
   9  -1 -14 4235.63 203.044  12
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   9  -1 -13 5873.50 236.091  12
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   9   1   6 229.092 57.0250  13
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   9   1   7 3709.67 164.995  13
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   9   1   7 3726.09 188.306   7
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   9   1   8 90.9416 37.2366   5
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   9  -1   8 149.530 61.0326  13
   9  -1   8 113.725 41.6720   5
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   9   1   9 6318.31 198.916   5
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   9   1   9 6593.34 243.626   7
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   9   1  10 695.592 79.4448   5
   9  -1  10 751.384 82.3859   5
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   9  -1  10 697.625 91.3604  13
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   9  -1  10 652.784 89.9681   7
   9  -1  11 197.983 66.5188  17
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   9   1  11 256.192 65.3148   5
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   9  -1  12-23.7325 59.2399  17
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   9  -1  12-0.60667 50.1560  13
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   9  -1  13 1489.19 118.050   5
   9  -1  13 1325.40 114.827  13
   9   1  13 1333.76 127.755   7
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   9   1  14 1429.49 130.117   7
   9  -1  14 1537.81 119.836   7
   9  -1  15 15660.5 387.617  17
   9   1  15 15109.0 364.166   5
   9  -1  15 16010.2 367.364   5
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   9  -1  15 15234.3 352.615  13
   9   1  15 15947.3 392.212   7
   9  -1  15 15636.7 355.135   7
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   9  -1  16 46.1314 69.0981  17
   9   1  16 60.5333 70.9443   5
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   9  -1  16 50.1300 55.4211  13
   9  -1  16 6.74562 58.3196   5
   9   1  16 17.9012 74.0288   7
   9  -1  16 45.4172 45.4550   7
   9  -1  17 8749.55 287.563   5
   9   1  17 8654.58 291.973   5
   9  -1  17 8819.85 305.418  17
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   9   1  17 8906.35 301.519   7
   9  -1  17 8858.54 269.966   7
   9   1  17 8735.95 251.488   6
   9  -1  18 2918.11 186.242  17
   9   1  18 2528.23 170.362   5
   9  -1  18 2805.67 172.009   5
   9   1  18 2728.00 178.446   7
   9  -1  18 2811.56 155.068   7
   9   1  19 440.353 92.4703   5
   9  -1  19 517.425 95.2164   5
   9   1  19 361.741 90.7611   7
   9  -1  19 401.818 72.9879   7
   9  -1  19 495.134 99.7331  17
   9   1  20 1698.70 149.635   5
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   9   1  21 1485.68 141.075   7
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   9   1  23 216.653 79.7004   5
   9  -1  23 250.060 82.1970   5
   9   1  23 143.145 66.1248   7
   9   1  24 101.313 69.7367   5
   9  -1  24-70.3438 71.7159   5
   9   1  24 2.78584 53.2083   7
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   9   1  25 178.216 61.8837   7
   9   1  26-56.7544 56.6028   5
   9  -1  26 23.7485 51.8189   5
   9   1  26-55.0038 43.7188   7
   9   1  27 977.159 94.5819   5
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   9   1  28 707.494 79.7839   5
   9  -1  28 779.448 81.7803   5
   9   1  28 591.539 64.8625   7
   9   1  29 1218.09 92.9871   5
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   9  -3 -24 7936.56 353.786  12
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   9   3 -20 4025.45 573.227   4
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   9   3 -19 12230.3 981.536   4
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   9  -3 -12 763.456 117.365  12
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   9  -3  -8 2938.93 206.721  12
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  -9   3   7 998.695 104.504   8
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   9  -3  -7 748.693 118.964  12
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  -9   3   6 152.963 45.5866  16
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   9  -3  -6-0.76922 80.7313  12
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   9  -3  -5 42.1462 80.1858  12
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   9  -3  -4 4144.29 246.680  12
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   9  -3  -3 8904.44 363.046  12
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   9   3  -3 9028.98 629.306   4
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   9  -3  -2 4406.16 263.801  12
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   9   3  -2 4650.13 450.661   4
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   9  -3  -1 1145.17 159.556  12
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   9   3  -1 1546.60 263.946   4
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   9  -3   0 5979.92 314.968  12
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   9   3   0 4455.22 403.431   4
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   9   3   2 686.333 82.1950   7
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  -9   3  -2 700.765 237.628   1
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  -9   3  -3 342.626 80.1679   8
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   9  -3   3 622.425 131.949  13
   9   3   3 356.239 63.0275   7
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  -9  -3  -3 484.921 99.0047  11
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   9   3   4 3457.63 176.839   5
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 -19   3  11 10.9162 27.1082   8
 -19   3  11-2.11396 25.2847  18
 -19  -3  10-38.1623 31.6117  20
 -19   3  10 33.5848 27.6735  18
 -19   3  10-98.7041 34.6285   8
  19  -3 -10-67.6838 41.8122  13
 -19  -3   9 425.587 57.9058  20
 -19   3   9 321.249 49.5840   8
  19  -3  -9 427.406 58.3939  13
 -19   3   8 63.4730 26.7385  18
 -19   3   8 97.2250 31.7962   8
  19  -3  -8 66.4123 38.4079  13
 -19   3   7 20.8714 27.0379   8
  19  -3  -7-2.30327 35.5789  13
  19  -3  -6 426.065 61.5823  13
  19  -3  -5 57.2122 38.8957  13
  19  -3  -4 29.5458 30.3972  13
  19  -3  -3 1460.74 90.9554  13
 -20   0  16 1316.70 81.8974  18
 -20   0  15 7.13047 23.7086  18
 -20   0  14 126.954 39.3069  18
 -20   0  13-6.34812 25.7839  18
 -20   0  12 495.572 59.1620  18
 -20   0  11 25.6155 31.8410  18
 -20   0  10 2202.14 106.110  18
 -20   0   9-14.7280 28.3379  18
  20   0  -9 16.1109 43.0505   7
 -20   0   8 3558.20 129.145  18
  20   0  -8 3635.81 161.239   7
 -20   0   7 13.3554 23.5630  18
  20   0  -7 6.49212 42.7826   7
 -20   0   6 532.513 51.0010  18
  20   0  -6 473.754 70.0037   7
  20   0  -5-59.8345 42.1847   7
  20   0  -4 2155.32 122.541   7
  20   0  -3 53.7473 38.8755   7
  20   0  -2 156.053 46.2949   7
  20   0  -1 33.9001 34.7102   7
  20   0   0 57.5693 36.3035   7
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              55896
_shelx_res_file
;
TITL II               C 1 2/C 1    R   0.03
    G:\Work_2023\SUBASHINI\II\II.res
    created by SHELXL-2018/3 at 18:11:59 on 15-Feb-2023
CELL  1.54180 17.15880  7.09100 32.15940 90.00000 102.33800 90.00000
ZERR 8  0.00070  0.00030  0.00100  0.00000  0.00300  0.00000
LATT 7
SYMM -X, Y, -Z+ 0.50000
SFAC C H N O
UNIT 176 208 32 8
TEMP -153
PLAN 30
FMAP 2
L.S. 9
BOND $H
HTAB
EQIV $1 -X+2, Y, -Z+1/2
HTAB C5 N2_$1
EQIV $2 X, Y+1, Z
HTAB C11 O1_$2
HTAB C12 O1
EQIV $3 X+1/2, Y-1/2, Z
HTAB C19 O1_$3
EQIV $4 X+1/2, Y+1/2, Z
HTAB C22 O1_$4
CONF
ACTA
WGHT    0.049800    1.705900
FVAR       1.72879
O1    4    0.950500    0.165961    0.136724    11.00000    0.03127    0.02106 =
         0.02714   -0.00451    0.01100   -0.00228
N1    3    0.915726    0.422494    0.173459    11.00000    0.02398    0.01778 =
         0.02194   -0.00203    0.00778   -0.00190
N2    3    0.951871    0.595072    0.188660    11.00000    0.02443    0.01615 =
         0.02377   -0.00137    0.00791   -0.00039
N3    3    1.091049    0.439104    0.127028    11.00000    0.02294    0.02426 =
         0.02023    0.00068    0.00582    0.00086
N4    3    1.376350    0.119705    0.043514    11.00000    0.02714    0.02418 =
         0.02954   -0.00212    0.01233    0.00006
C1    1    0.963395    0.328920    0.149804    11.00000    0.02411    0.02013 =
         0.01751    0.00127    0.00495    0.00278
C2    1    1.026142    0.462162    0.146504    11.00000    0.02278    0.02051 =
         0.01845    0.00190    0.00449    0.00106
C3    1    1.014884    0.619769    0.168792    11.00000    0.02290    0.02027 =
         0.02008    0.00358    0.00454    0.00177
C4    1    0.870461    0.322403    0.198711    11.00000    0.02139    0.01718 =
         0.02383    0.00028    0.00805    0.00296
C5    1    0.891050    0.328872    0.242924    11.00000    0.02079    0.02182 =
         0.02439   -0.00278    0.00510   -0.00021
AFIX  43
H5    2    0.933386    0.407554    0.256954    11.00000   -1.20000
AFIX   0
C6    1    0.849016    0.219061    0.266260    11.00000    0.02730    0.02412 =
         0.02236   -0.00021    0.00817    0.00136
AFIX  43
H6    2    0.862682    0.222736    0.296476    11.00000   -1.20000
AFIX   0
C7    1    0.787203    0.103879    0.245931    11.00000    0.02474    0.02090 =
         0.03055    0.00132    0.01092    0.00043
AFIX  43
H7    2    0.759273    0.027492    0.262163    11.00000   -1.20000
AFIX   0
C8    1    0.766277    0.100552    0.201807    11.00000    0.02268    0.02169 =
         0.03213   -0.00310    0.00527   -0.00189
AFIX  43
H8    2    0.723541    0.022873    0.187820    11.00000   -1.20000
AFIX   0
C9    1    0.807645    0.210456    0.178067    11.00000    0.02500    0.02387 =
         0.02247   -0.00192    0.00353    0.00019
AFIX  43
H9    2    0.793060    0.209089    0.147860    11.00000   -1.20000
AFIX   0
C10   1    0.895170    0.748338    0.190532    11.00000    0.03121    0.02089 =
         0.03506   -0.00158    0.01206    0.00428
AFIX 137
H10A  2    0.859334    0.711170    0.209086    11.00000   -1.50000
H10B  2    0.863842    0.773905    0.161857    11.00000   -1.50000
H10C  2    0.924493    0.862223    0.201903    11.00000   -1.50000
AFIX   0
C11   1    1.061923    0.797344    0.174688    11.00000    0.03043    0.02046 =
         0.02951    0.00006    0.00837   -0.00256
AFIX 137
H11A  2    1.083255    0.818394    0.205111    11.00000   -1.50000
H11B  2    1.027446    0.903218    0.162966    11.00000   -1.50000
H11C  2    1.106094    0.787545    0.159878    11.00000   -1.50000
AFIX   0
C12   1    1.107699    0.273318    0.114760    11.00000    0.02487    0.02421 =
         0.02007    0.00068    0.00503   -0.00131
AFIX  43
H12   2    1.073861    0.170837    0.118039    11.00000   -1.20000
AFIX   0
C13   1    1.176437    0.237850    0.096093    11.00000    0.02391    0.02597 =
         0.01787   -0.00117    0.00437    0.00064
C14   1    1.198178    0.052342    0.088869    11.00000    0.02845    0.02478 =
         0.02398   -0.00093    0.00831   -0.00315
AFIX  43
H14   2    1.166953   -0.048700    0.095862    11.00000   -1.20000
AFIX   0
C15   1    1.263736    0.011989    0.071865    11.00000    0.02963    0.02109 =
         0.02488   -0.00270    0.00779    0.00040
AFIX  43
H15   2    1.276951   -0.115738    0.067713    11.00000   -1.20000
AFIX   0
C16   1    1.311243    0.157075    0.060597    11.00000    0.02409    0.02608 =
         0.01908   -0.00136    0.00492    0.00063
C17   1    1.288898    0.344690    0.067794    11.00000    0.02771    0.02345 =
         0.02841   -0.00097    0.00988   -0.00242
AFIX  43
H17   2    1.319282    0.446570    0.060432    11.00000   -1.20000
AFIX   0
C18   1    1.224082    0.381834    0.085225    11.00000    0.02742    0.02176 =
         0.02384   -0.00161    0.00632    0.00141
AFIX  43
H18   2    1.211242    0.509177    0.090042    11.00000   -1.20000
AFIX   0
C19   1    1.407709   -0.070096    0.041958    11.00000    0.02579    0.02724 =
         0.02606   -0.00010    0.00778    0.00317
AFIX  23
H19A  2    1.395812   -0.144034    0.065967    11.00000   -1.20000
H19B  2    1.466432   -0.063114    0.045749    11.00000   -1.20000
AFIX   0
C20   1    1.373608   -0.172550    0.000668    11.00000    0.03719    0.03007 =
         0.03055   -0.00542    0.00980    0.00131
AFIX 137
H20A  2    1.396735   -0.299257    0.001640    11.00000   -1.50000
H20B  2    1.386511   -0.102288   -0.023225    11.00000   -1.50000
H20C  2    1.315550   -0.182293   -0.003084    11.00000   -1.50000
AFIX   0
C21   1    1.416618    0.268005    0.024814    11.00000    0.02959    0.02674 =
         0.02679   -0.00172    0.01262   -0.00084
AFIX  23
H21A  2    1.376832    0.363552    0.011689    11.00000   -1.20000
H21B  2    1.440013    0.212963    0.001953    11.00000   -1.20000
AFIX   0
C22   1    1.482341    0.364695    0.057115    11.00000    0.03273    0.03280 =
         0.03461   -0.00629    0.01330   -0.00478
AFIX 137
H22A  2    1.509447    0.457307    0.042542    11.00000   -1.50000
H22B  2    1.520911    0.270251    0.071042    11.00000   -1.50000
H22C  2    1.458950    0.428731    0.078544    11.00000   -1.50000
AFIX   0
HKLF 4
REM  II               C 1 2/C 1    R   0.03
REM wR2 = 0.0934, GooF = S = 1.056, Restrained GooF = 1.056 for all data
REM R1 = 0.0357 for 2946 Fo > 4sig(Fo) and 0.0424 for all 3401 data
REM 248 parameters refined using 0 restraints
END
WGHT      0.0500      1.6989
REM Instructions for potential hydrogen bonds
HTAB C5 N2_$1
HTAB C11 O1_$2
HTAB C12 O1
HTAB C19 O1_$3
HTAB C22 O1_$4
REM Highest difference peak  0.137,  deepest hole -0.205,  1-sigma level  0.047
Q1    1   1.3974  0.1562  0.0822  11.00000  0.05    0.14
Q2    1   0.8160  0.1769  0.1358  11.00000  0.05    0.13
Q3    1   0.9224  0.1751  0.1004  11.00000  0.05    0.12
Q4    1   0.9774  0.5768  0.2193  11.00000  0.05    0.12
Q5    1   0.7633  0.2049  0.1912  11.00000  0.05    0.12
Q6    1   0.7572  0.1491  0.2213  11.00000  0.05    0.12
Q7    1   0.7753  0.2960  0.1399  11.00000  0.05    0.11
Q8    1   1.0432  0.5134  0.1695  11.00000  0.05    0.11
Q9    1   1.3773  0.3413 -0.0024  11.00000  0.05    0.11
Q10   1   0.9967  0.5747  0.1393  11.00000  0.05    0.11
Q11   1   0.8441  0.9627  0.1270  11.00000  0.05    0.11
Q12   1   0.9840  0.5824  0.1289  11.00000  0.05    0.11
Q13   1   0.9926  0.3982  0.1444  11.00000  0.05    0.11
Q14   1   0.9861  0.3126  0.2513  11.00000  0.05    0.11
Q15   1   1.4771  0.4065  0.0919  11.00000  0.05    0.11
Q16   1   0.8770  0.4447  0.1459  11.00000  0.05    0.11
Q17   1   0.8397  0.3461  0.1174  11.00000  0.05    0.10
Q18   1   1.2847  0.2529  0.0486  11.00000  0.05    0.10
Q19   1   0.8633  0.3775  0.2170  11.00000  0.05    0.10
Q20   1   1.1388  0.7571  0.1804  11.00000  0.05    0.10
Q21   1   1.3189  0.0973 -0.0130  11.00000  0.05    0.10
Q22   1   1.1823  0.0733  0.0394  11.00000  0.05    0.10
Q23   1   1.0000  0.1046  0.2500  10.50000  0.05    0.10
Q24   1   0.8399  0.2783  0.1895  11.00000  0.05    0.10
Q25   1   1.1219  0.2376  0.0510  11.00000  0.05    0.10
Q26   1   0.8970  0.2710  0.2242  11.00000  0.05    0.10
Q27   1   1.3862 -0.0133 -0.0639  11.00000  0.05    0.10
Q28   1   1.3194  0.2456  0.0814  11.00000  0.05    0.10
Q29   1   1.3310 -0.3100 -0.0174  11.00000  0.05    0.10
Q30   1   1.2163  0.3540  0.0391  11.00000  0.05    0.10
;
_shelx_res_checksum              59255
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.95050(6) 0.16596(12) 0.13672(3) 0.0258(2) Uani d 1 . .
N N1 0.91573(6) 0.42249(14) 0.17346(3) 0.0208(2) Uani d 1 . .
N N2 0.95187(6) 0.59507(14) 0.18866(3) 0.0210(2) Uani d 1 . .
N N3 1.09105(6) 0.43910(15) 0.12703(3) 0.0223(2) Uani d 1 . .
N N4 1.37635(7) 0.11970(15) 0.04351(4) 0.0260(3) Uani d 1 . .
C C1 0.96340(7) 0.32892(17) 0.14980(4) 0.0205(3) Uani d 1 . .
C C2 1.02614(7) 0.46216(17) 0.14650(4) 0.0206(3) Uani d 1 . .
C C3 1.01488(7) 0.61977(17) 0.16879(4) 0.0211(3) Uani d 1 . .
C C4 0.87046(7) 0.32240(16) 0.19871(4) 0.0203(3) Uani d 1 . .
C C5 0.89105(7) 0.32887(17) 0.24292(4) 0.0223(3) Uani d 1 . .
H H5 0.933386 0.407554 0.256954 0.027 Uiso calc 1 . .
C C6 0.84902(8) 0.21906(18) 0.26626(4) 0.0242(3) Uani d 1 . .
H H6 0.862682 0.222736 0.296476 0.029 Uiso calc 1 . .
C C7 0.78720(8) 0.10388(17) 0.24593(4) 0.0246(3) Uani d 1 . .
H H7 0.759273 0.027492 0.262163 0.030 Uiso calc 1 . .
C C8 0.76628(8) 0.10055(18) 0.20181(4) 0.0256(3) Uani d 1 . .
H H8 0.723541 0.022873 0.187820 0.031 Uiso calc 1 . .
C C9 0.80765(8) 0.21046(18) 0.17807(4) 0.0240(3) Uani d 1 . .
H H9 0.793060 0.209089 0.147860 0.029 Uiso calc 1 . .
C C10 0.89517(9) 0.74834(18) 0.19053(5) 0.0283(3) Uani d 1 . .
H H10A 0.859334 0.711170 0.209086 0.042 Uiso calc 1 . .
H H10B 0.863842 0.773905 0.161857 0.042 Uiso calc 1 . .
H H10C 0.924493 0.862223 0.201903 0.042 Uiso calc 1 . .
C C11 1.06192(8) 0.79734(18) 0.17469(4) 0.0265(3) Uani d 1 . .
H H11A 1.083255 0.818394 0.205111 0.040 Uiso calc 1 . .
H H11B 1.027446 0.903218 0.162966 0.040 Uiso calc 1 . .
H H11C 1.106094 0.787545 0.159878 0.040 Uiso calc 1 . .
C C12 1.10770(8) 0.27332(18) 0.11476(4) 0.0230(3) Uani d 1 . .
H H12 1.073861 0.170837 0.118039 0.028 Uiso calc 1 . .
C C13 1.17644(8) 0.23785(18) 0.09609(4) 0.0226(3) Uani d 1 . .
C C14 1.19818(8) 0.05234(19) 0.08887(4) 0.0253(3) Uani d 1 . .
H H14 1.166953 -0.048700 0.095862 0.030 Uiso calc 1 . .
C C15 1.26374(8) 0.01199(18) 0.07186(4) 0.0249(3) Uani d 1 . .
H H15 1.276951 -0.115738 0.067713 0.030 Uiso calc 1 . .
C C16 1.31124(8) 0.15708(18) 0.06060(4) 0.0230(3) Uani d 1 . .
C C17 1.28890(8) 0.34469(18) 0.06779(4) 0.0259(3) Uani d 1 . .
H H17 1.319282 0.446570 0.060432 0.031 Uiso calc 1 . .
C C18 1.22408(8) 0.38183(18) 0.08523(4) 0.0242(3) Uani d 1 . .
H H18 1.211242 0.509177 0.090042 0.029 Uiso calc 1 . .
C C19 1.40771(8) -0.07010(18) 0.04196(4) 0.0260(3) Uani d 1 . .
H H19A 1.395812 -0.144034 0.065967 0.031 Uiso calc 1 . .
H H19B 1.466432 -0.063114 0.045749 0.031 Uiso calc 1 . .
C C20 1.37361(9) -0.1726(2) 0.00067(4) 0.0322(3) Uani d 1 . .
H H20A 1.396735 -0.299257 0.001640 0.048 Uiso calc 1 . .
H H20B 1.386511 -0.102288 -0.023225 0.048 Uiso calc 1 . .
H H20C 1.315550 -0.182293 -0.003084 0.048 Uiso calc 1 . .
C C21 1.41662(8) 0.26801(19) 0.02481(4) 0.0267(3) Uani d 1 . .
H H21A 1.376832 0.363552 0.011689 0.032 Uiso calc 1 . .
H H21B 1.440013 0.212963 0.001953 0.032 Uiso calc 1 . .
C C22 1.48234(9) 0.3647(2) 0.05712(5) 0.0325(3) Uani d 1 . .
H H22A 1.509447 0.457307 0.042542 0.049 Uiso calc 1 . .
H H22B 1.520911 0.270251 0.071042 0.049 Uiso calc 1 . .
H H22C 1.458950 0.428731 0.078544 0.049 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
O1 0.0313(5) 0.0211(4) 0.0271(5) -0.0023(4) 0.0110(4) -0.0045(3)
N1 0.0240(5) 0.0178(5) 0.0219(5) -0.0019(4) 0.0078(4) -0.0020(4)
N2 0.0244(5) 0.0162(5) 0.0238(5) -0.0004(4) 0.0079(4) -0.0014(4)
N3 0.0229(5) 0.0243(5) 0.0202(5) 0.0009(4) 0.0058(4) 0.0007(4)
N4 0.0271(6) 0.0242(6) 0.0295(6) 0.0001(4) 0.0123(5) -0.0021(4)
C1 0.0241(6) 0.0201(6) 0.0175(6) 0.0028(5) 0.0050(5) 0.0013(5)
C2 0.0228(6) 0.0205(6) 0.0185(6) 0.0011(5) 0.0045(5) 0.0019(5)
C3 0.0229(6) 0.0203(6) 0.0201(6) 0.0018(5) 0.0045(5) 0.0036(5)
C4 0.0214(6) 0.0172(6) 0.0238(6) 0.0030(5) 0.0080(5) 0.0003(5)
C5 0.0208(6) 0.0218(6) 0.0244(6) -0.0002(5) 0.0051(5) -0.0028(5)
C6 0.0273(7) 0.0241(6) 0.0224(6) 0.0014(5) 0.0082(5) -0.0002(5)
C7 0.0247(6) 0.0209(6) 0.0305(7) 0.0004(5) 0.0109(5) 0.0013(5)
C8 0.0227(6) 0.0217(6) 0.0321(7) -0.0019(5) 0.0053(5) -0.0031(5)
C9 0.0250(6) 0.0239(6) 0.0225(6) 0.0002(5) 0.0035(5) -0.0019(5)
C10 0.0312(7) 0.0209(6) 0.0351(7) 0.0043(5) 0.0121(6) -0.0016(5)
C11 0.0304(7) 0.0205(6) 0.0295(7) -0.0026(5) 0.0084(5) 0.0001(5)
C12 0.0249(6) 0.0242(6) 0.0201(6) -0.0013(5) 0.0050(5) 0.0007(5)
C13 0.0239(6) 0.0260(6) 0.0179(6) 0.0006(5) 0.0044(5) -0.0012(5)
C14 0.0285(7) 0.0248(6) 0.0240(6) -0.0032(5) 0.0083(5) -0.0009(5)
C15 0.0296(7) 0.0211(6) 0.0249(6) 0.0004(5) 0.0078(5) -0.0027(5)
C16 0.0241(6) 0.0261(6) 0.0191(6) 0.0006(5) 0.0049(5) -0.0014(5)
C17 0.0277(7) 0.0234(6) 0.0284(7) -0.0024(5) 0.0099(5) -0.0010(5)
C18 0.0274(7) 0.0218(6) 0.0238(6) 0.0014(5) 0.0063(5) -0.0016(5)
C19 0.0258(7) 0.0272(7) 0.0261(7) 0.0032(5) 0.0078(5) -0.0001(5)
C20 0.0372(8) 0.0301(7) 0.0305(7) 0.0013(6) 0.0098(6) -0.0054(6)
C21 0.0296(7) 0.0267(7) 0.0268(7) -0.0008(5) 0.0126(5) -0.0017(5)
C22 0.0327(7) 0.0328(7) 0.0346(7) -0.0048(6) 0.0133(6) -0.0063(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 N2 . . 109.58(9) ?
C1 N1 C4 . . 121.78(10) ?
N2 N1 C4 . . 119.11(9) ?
C3 N2 N1 . . 106.23(9) ?
C3 N2 C10 . . 121.11(10) ?
N1 N2 C10 . . 114.20(10) ?
C12 N3 C2 . . 119.50(11) ?
C16 N4 C19 . . 122.10(11) ?
C16 N4 C21 . . 121.63(11) ?
C19 N4 C21 . . 116.24(10) ?
O1 C1 N1 . . 123.17(11) ?
O1 C1 C2 . . 131.75(11) ?
N1 C1 C2 . . 105.07(10) ?
C3 C2 N3 . . 123.15(11) ?
C3 C2 C1 . . 107.70(11) ?
N3 C2 C1 . . 129.03(11) ?
C2 C3 N2 . . 110.64(11) ?
C2 C3 C11 . . 128.87(12) ?
N2 C3 C11 . . 120.44(11) ?
C9 C4 C5 . . 120.63(11) ?
C9 C4 N1 . . 118.27(11) ?
C5 C4 N1 . . 121.01(11) ?
C6 C5 C4 . . 119.15(12) ?
C6 C5 H5 . . 120.4 ?
C4 C5 H5 . . 120.4 ?
C5 C6 C7 . . 120.64(12) ?
C5 C6 H6 . . 119.7 ?
C7 C6 H6 . . 119.7 ?
C6 C7 C8 . . 119.79(12) ?
C6 C7 H7 . . 120.1 ?
C8 C7 H7 . . 120.1 ?
C7 C8 C9 . . 120.14(12) ?
C7 C8 H8 . . 119.9 ?
C9 C8 H8 . . 119.9 ?
C8 C9 C4 . . 119.62(12) ?
C8 C9 H9 . . 120.2 ?
C4 C9 H9 . . 120.2 ?
N2 C10 H10A . . 109.5 ?
N2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C3 C11 H11A . . 109.5 ?
C3 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C3 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N3 C12 C13 . . 122.35(12) ?
N3 C12 H12 . . 118.8 ?
C13 C12 H12 . . 118.8 ?
C18 C13 C14 . . 116.99(11) ?
C18 C13 C12 . . 123.07(11) ?
C14 C13 C12 . . 119.93(11) ?
C15 C14 C13 . . 121.91(12) ?
C15 C14 H14 . . 119.0 ?
C13 C14 H14 . . 119.0 ?
C14 C15 C16 . . 121.06(12) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
N4 C16 C15 . . 121.87(11) ?
N4 C16 C17 . . 121.24(12) ?
C15 C16 C17 . . 116.90(12) ?
C18 C17 C16 . . 121.17(12) ?
C18 C17 H17 . . 119.4 ?
C16 C17 H17 . . 119.4 ?
C17 C18 C13 . . 121.98(12) ?
C17 C18 H18 . . 119.0 ?
C13 C18 H18 . . 119.0 ?
N4 C19 C20 . . 113.39(11) ?
N4 C19 H19A . . 108.9 ?
C20 C19 H19A . . 108.9 ?
N4 C19 H19B . . 108.9 ?
C20 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.7 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N4 C21 C22 . . 113.00(11) ?
N4 C21 H21A . . 109.0 ?
C22 C21 H21A . . 109.0 ?
N4 C21 H21B . . 109.0 ?
C22 C21 H21B . . 109.0 ?
H21A C21 H21B . . 107.8 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.2335(15) ?
N1 C1 . 1.3978(16) ?
N1 N2 . 1.4112(14) ?
N1 C4 . 1.4269(16) ?
N2 C3 . 1.3796(16) ?
N2 C10 . 1.4685(16) ?
N3 C12 . 1.2913(17) ?
N3 C2 . 1.3991(16) ?
N4 C16 . 1.3720(17) ?
N4 C19 . 1.4543(17) ?
N4 C21 . 1.4569(17) ?
C1 C2 . 1.4533(18) ?
C2 C3 . 1.3635(17) ?
C3 C11 . 1.4858(18) ?
C4 C9 . 1.3881(18) ?
C4 C5 . 1.3907(18) ?
C5 C6 . 1.3860(18) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.3868(19) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.3875(19) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.3877(19) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 C13 . 1.4551(18) ?
C12 H12 . 0.9500 ?
C13 C18 . 1.3982(18) ?
C13 C14 . 1.4002(18) ?
C14 C15 . 1.3817(19) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.4073(18) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.4172(18) ?
C17 C18 . 1.3737(19) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.5170(19) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 C22 . 1.523(2) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
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
C11 H11B O1 1_565 0.98 2.33 3.314(2) 177 yes
C12 H12 O1 . 0.95 2.32 3.028(2) 131 yes
C22 H22C O1 3 0.98 2.54 3.466(2) 157 yes
C7 H7 CgB 4_645 0.95 2.79 3.6740(10) 155 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N2 C3 . . . . 9.12(13) ?
C4 N1 N2 C3 . . . . 156.03(10) ?
C1 N1 N2 C10 . . . . 145.25(10) ?
C4 N1 N2 C10 . . . . -67.83(14) ?
N2 N1 C1 O1 . . . . 171.84(11) ?
C4 N1 C1 O1 . . . . 25.96(18) ?
N2 N1 C1 C2 . . . . -6.89(13) ?
C4 N1 C1 C2 . . . . -152.77(11) ?
C12 N3 C2 C3 . . . . 164.73(12) ?
C12 N3 C2 C1 . . . . -10.89(19) ?
O1 C1 C2 C3 . . . . -176.49(13) ?
N1 C1 C2 C3 . . . . 2.09(13) ?
O1 C1 C2 N3 . . . . -0.3(2) ?
N1 C1 C2 N3 . . . . 178.24(11) ?
N3 C2 C3 N2 . . . . -172.83(11) ?
C1 C2 C3 N2 . . . . 3.60(14) ?
N3 C2 C3 C11 . . . . 4.6(2) ?
C1 C2 C3 C11 . . . . -178.95(12) ?
N1 N2 C3 C2 . . . . -7.78(13) ?
C10 N2 C3 C2 . . . . -140.20(12) ?
N1 N2 C3 C11 . . . . 174.52(11) ?
C10 N2 C3 C11 . . . . 42.11(17) ?
C1 N1 C4 C9 . . . . -66.68(16) ?
N2 N1 C4 C9 . . . . 150.54(11) ?
C1 N1 C4 C5 . . . . 110.10(13) ?
N2 N1 C4 C5 . . . . -32.67(16) ?
C9 C4 C5 C6 . . . . 1.26(18) ?
N1 C4 C5 C6 . . . . -175.45(11) ?
C4 C5 C6 C7 . . . . 0.04(19) ?
C5 C6 C7 C8 . . . . -1.04(19) ?
C6 C7 C8 C9 . . . . 0.74(19) ?
C7 C8 C9 C4 . . . . 0.54(19) ?
C5 C4 C9 C8 . . . . -1.55(18) ?
N1 C4 C9 C8 . . . . 175.24(11) ?
C2 N3 C12 C13 . . . . -177.11(11) ?
N3 C12 C13 C18 . . . . -7.96(19) ?
N3 C12 C13 C14 . . . . 171.03(12) ?
C18 C13 C14 C15 . . . . 0.13(19) ?
C12 C13 C14 C15 . . . . -178.92(12) ?
C13 C14 C15 C16 . . . . -0.7(2) ?
C19 N4 C16 C15 . . . . -9.62(19) ?
C21 N4 C16 C15 . . . . 168.66(12) ?
C19 N4 C16 C17 . . . . 170.24(12) ?
C21 N4 C16 C17 . . . . -11.49(19) ?
C14 C15 C16 N4 . . . . -179.73(12) ?
C14 C15 C16 C17 . . . . 0.41(18) ?
N4 C16 C17 C18 . . . . -179.46(12) ?
C15 C16 C17 C18 . . . . 0.40(18) ?
C16 C17 C18 C13 . . . . -1.0(2) ?
C14 C13 C18 C17 . . . . 0.71(19) ?
C12 C13 C18 C17 . . . . 179.72(12) ?
C16 N4 C19 C20 . . . . 92.75(14) ?
C21 N4 C19 C20 . . . . -85.62(14) ?
C16 N4 C21 C22 . . . . 88.73(15) ?
C19 N4 C21 C22 . . . . -92.90(14) ?