#------------------------------------------------------------------------------
#$Date: 2024-03-27 05:25:34 +0200 (Wed, 27 Mar 2024) $
#$Revision: 290675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023070.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_2023070
loop_
_publ_author_name
'Metwally, Nadia H.'
'Elgemeie, Galal H.'
'Abd Al-latif, El-shimaa S. M.'
'Jones, Peter G.'
_publ_section_title
;
 Crystal structure of
 2,4-diamino-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-oxo-6,7,8,9-tetrahydro-5H-chromeno[2,3-b]pyridine-3-carbonitrile--dimethylformamide--water
 (1/1/1)
;
_journal_coeditor_code           YZ2052
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024002615
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'C22 H22 N4 O4, C3 H7 N O, H2 O'
_chemical_formula_sum            'C25 H31 N5 O6'
_chemical_formula_weight         497.55
_chemical_name_systematic
'2,4-Diamino-5-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-oxo-6,7,8,9-tetrahydro-5<i>H</i>-chromeno[2,3-<i>b</i>]pyridine-3-carbonitrile--dimethylformamide--water (1/1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 106.344(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9055(2)
_cell_length_b                   15.9600(3)
_cell_length_c                   16.4794(4)
_cell_measurement_reflns_used    76991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.5630
_cell_measurement_theta_min      2.1720
_cell_volume                     2499.98(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP, Version 5.1 (Bruker, 1998)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            210685
_diffrn_reflns_theta_full        37.500
_diffrn_reflns_theta_max         37.784
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         13416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0626P)^2^+0.4082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                11108
_reflns_number_total             13416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023070
_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   0.981
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_file
;
   0   0  -2 98.6668 6.32277   6
   0   0   2 94.9858 6.30719   6
   0   0   2 89.7077 6.26094  18
   0   0  -2 95.2407 6.33005   2
   0   0   2 99.0217 6.32856   2
   0   0   2 82.2823 6.29503  24
   0   0  -2 98.8815 6.30227  24
   0   0  -2 90.2072 6.28678  10
   0   0   2 99.3103 6.28442  10
   0   0  -3 1.02895 0.73240  24
   0   0   3 0.33370 0.76413  24
   0   0  -3 0.37030 0.79659   2
   0   0   3 0.10176 0.83917   2
   0   0   3-0.25307 0.56099  18
   0   0   3-0.29077 0.63235  10
   0   0   3 0.22505 0.77448   6
   0   0  -3 0.34181 0.80327   6
   0   0  -4 3887.17 235.182  24
   0   0   4 3539.04 235.167   6
   0   0   4 3566.65 235.132  10
   0   0  -4 3499.34 235.033  14
   0   0  -4 3454.84 235.209   2
   0   0   4 3650.19 235.214   2
   0   0  -4 3469.70 235.202   1
   0   0   5-0.21961 0.92261   6
   0   0  -5-0.06951 0.87863  24
   0   0   5-0.59147 1.13084   2
   0   0  -5-1.23344 1.18685   1
   0   0  -5-1.07653 1.16210   2
   0   0  -5 1.09529 0.63949  18
   0   0  -5-0.27454 0.62570  14
   0   0   5 1.01969 0.83385  10
   0   0  -6 2137.05 167.371  24
   0   0   6 2669.98 167.454   6
   0   0  -6 2527.23 167.509   1
   0   0   6 2543.93 167.516   2
   0   0  -6 2665.30 167.311  18
   0   0  -6 2631.03 167.235  14
   0   0   6 2488.22 167.188  13
   0   0   6 2629.86 167.394  10
   0   0  -7 0.85690 1.20464  24
   0   0   7 0.50152 1.39366   6
   0   0  -7-0.12712 1.66137   1
   0   0   7-0.70536 1.61505   2
   0   0  -7-0.05798 0.86360  18
   0   0   7 0.32948 0.56217  13
   0   0  -7 0.58988 0.86584  14
   0   0   7-0.43860 1.69231  11
   0   0  -7-0.36889 1.19911  10
   0   0  -8 3.11165 1.43612  24
   0   0   8 4.87729 1.49161   6
   0   0   8 1.47882 1.61995   2
   0   0  -8 2.06338 1.78118   1
   0   0  -8 4.01831 1.02565  18
   0   0  -8 4.94736 0.92691  14
   0   0   8 3.81241 0.63789  13
   0   0   8 2.93054 1.30330  10
   0   0   8 2.71548 1.78020  11
   0   0  -8 3.61750 1.34344  10
   0   0  -9-1.07161 1.33325  24
   0   0   9-0.88493 1.43407   6
   0   0   9 1.07515 1.28489   8
   0   0   9-1.50366 1.55195   2
   0   0  -9-0.50604 1.64185   1
   0   0  -9-0.21390 0.89329  18
   0   0   9 0.25141 0.49348  13
   0   0  -9 0.82475 0.82212  14
   0   0  -9-0.48314 1.19596  10
   0   0   9-0.10598 1.22616  10
   0   0   9-0.38828 1.86602  11
   0   0  10-0.35119 1.25808  10
   0   0 -10-0.81525 1.25511  10
   0   0  10 1.09600 1.76794  11
   0   0  10-1.41495 1.39285   8
   0   0 -10 0.85422 0.95235  18
   0   0  10 1.56510 1.47339   5
   0   0 -10 0.49537 0.80281  14
   0   0 -10 0.57026 1.78946   1
   0   0 -11 0.84577 1.87598   1
   0   0 -11-0.15123 1.52953  10
   0   0  11 0.49098 2.11854  11
   0   0 -11-0.08365 0.98300  18
   0   0 -11-0.68037 0.82744  14
   0   0  11 0.74124 1.02223  15
   0   0  11 1.38939 1.69887   5
   0   0  12 1480.19 89.9355   5
   0   0 -12 1414.12 90.0401   6
   0   0 -12 1452.35 90.0886   1
   0   0  12 1485.25 90.1200  24
   0   0 -12 1484.94 89.5125  18
   0   0  12 1372.76 89.3880  15
   0   0 -12 1172.70 89.2823  14
   0   0 -12 1499.44 89.8364  10
   0   0  12 1518.68 90.3051  11
   0   0 -13 0.50493 2.23346   6
   0   0  13-0.62968 1.93360   5
   0   0 -13 2.06249 2.47189   1
   0   0  13 0.25716 2.22649  24
   0   0 -13 0.85573 1.22689  18
   0   0 -13 0.57979 0.85310  14
   0   0  13 0.53621 1.22399  15
   0   0 -13-0.18260 1.79086  10
   0   0  13-0.30061 2.55308  11
   0   0  14 2133.33 126.836   5
   0   0 -14 2022.26 126.990   6
   0   0  14 2039.22 127.043  24
   0   0 -14 2007.64 126.992   1
   0   0 -14 1966.63 126.272  18
   0   0  14 1726.48 126.098  15
   0   0 -14 2031.03 126.670  10
   0   0  14 1888.94 127.129  11
   0   0 -15 1.50496 2.46329   6
   0   0  15-0.49423 2.33328   5
   0   0  15 0.62252 2.52025  24
   0   0  15 0.46789 1.21661  22
   0   0 -15 0.30736 2.71952   1
   0   0  15 1.03011 1.21617  15
   0   0 -15 0.42882 2.06707  10
   0   0  15 8.33536 3.11824  11
   0   0 -16 79.6560 6.04684   6
   0   0  16 80.8786 5.73656   5
   0   0  16 80.2165 6.10863  24
   0   0  16 62.9358 4.50989  22
   0   0 -16 63.3368 5.79508   1
   0   0 -16 71.9925 4.95613  16
   0   0  16 44.3662 4.41633  15
   0   0 -16 73.0027 5.39319  10
   0   0  16 77.7678 6.41394  11
   0   0 -17-0.71336 2.91810   1
   0   0  17 0.36216 1.14593  22
   0   0  17 2.19161 2.97781  24
   0   0 -17-2.42717 1.86758  16
   0   0  17 2.83842 2.44175   5
   0   0 -17 1.75490 2.74745   6
   0   0 -17-0.49505 2.29260  10
   0   0  17-0.85432 3.17220  11
   0   0 -18 25.7351 4.06200   1
   0   0  18 15.5211 1.89991  22
   0   0  18 29.9183 4.18702  24
   0   0 -18 21.0966 2.61786  16
   0   0 -18 33.5465 4.06929   6
   0   0  18 23.3049 3.55258   5
   0   0 -18 23.7650 3.18969  10
   0   0  18 24.0327 4.45514  11
   0   0 -19-4.92198 3.37980   1
   0   0  19-0.56669 0.95839  22
   0   0 -19 0.29857 1.99371  16
   0   0  19-0.84590 3.28587  24
   0   0 -19-1.20888 3.10608   6
   0   0  19 0.32103 2.91641   5
   0   0  19-5.43973 4.07467  11
   0   0 -19-1.40172 2.60447  10
   0   0 -20 2.61370 3.55735   1
   0   0  20 0.90350 2.80476  17
   0   0  20 3.17251 3.49887  24
   0   0  20 5.08794 3.04340   5
   0   0 -20 2.99024 3.54976   6
   0   0  20-1.06022 4.07433  11
   0   0 -20 6.80886 2.77963  10
   0   0 -21-1.85193 3.52621   1
   0   0  21 0.30976 2.83849  17
   0   0  21-3.36239 3.81836  24
   0   0 -21 0.90531 3.58492   6
   0   0  21-0.71370 3.10008   5
   0   0  21-6.22747 4.29391  11
   0   0 -21-0.31119 2.69524  10
   0   0 -22 43.4466 6.07940   1
   0   0  22 47.5767 5.11227  17
   0   0  22 50.5234 6.26641  24
   0   0 -22 53.6956 6.19297   6
   0   0  22 54.9874 5.68541   5
   0   0  22 44.5721 6.74547  11
   0   0 -22 52.1115 5.20935  10
   0   0 -23-3.07705 4.21061   1
   0   0  23 0.95079 2.99953  17
   0   0  23-2.68644 4.12436  24
   0   0  23-1.93381 3.54287   5
   0   0  23 4.47242 4.24775   4
   0   0  23-4.42459 4.92899  11
   0   0 -23 0.67579 3.10396  10
   0   0 -24 34.2856 5.74627   1
   0   0  24 27.5899 5.61724  24
   0   0  24 34.1482 4.35386  17
   0   0  24 24.9913 5.50205   4
   0   0  24 29.9993 4.90308   5
   0   0 -24 32.7704 4.46771  10
   0   0 -25-1.67263 4.78225   1
   0   0  25 2.93162 4.66111  24
   0   0  25-3.28608 3.53532   5
   0   0  25-0.54339 4.46260   4
   0   0 -25 4.99006 3.45387  10
   0   0 -25 2.92955 3.89909   9
   0   0 -25 5.96204 4.06334  20
   0   0 -26 169.174 12.7753   1
   0   0  26 164.094 12.7947  24
   0   0  26 145.505 12.3445   4
   0   0  26 178.091 12.0207   5
   0   0 -26 133.482 11.6055   9
   0   0 -27-11.1942 5.76434   1
   0   0  27 4.31619 4.97435  24
   0   0 -27 1.76995 4.25469  20
   0   0  27-0.42327 3.91133   5
   0   0  27-4.61579 5.30105   4
   0   0 -27-1.30417 4.09396   9
   0   0  28 19.8990 4.56454   5
   0   0 -28 11.3349 4.59685   9
   0  -1  -2 4745.82 272.877  24
   0  -1   2 4050.19 272.832  24
   0   1   2 4459.87 272.881  24
   0  -1   2 3930.88 272.837   8
   0  -1   2 3927.05 272.813   6
   0  -1  -2 4327.09 272.886   2
   0   1   2 4366.83 272.882   2
   0  -1   2 4094.83 272.807  18
   0   1   2 4115.24 272.887  11
   0   1   2 4214.81 272.835  10
   0  -1  -2 4100.83 272.880  11
   0  -1  -2 4162.73 272.840  10
   0   1   2 4094.72 272.852   6
   0   1  -2 4018.00 272.836   5
   0   1   2 4188.28 272.878   3
   0  -1   2 3971.21 272.840   5
   0  -1  -2 4120.80 272.861   6
   0  -1  -2 3937.52 272.895   3
   0   1   3 7324.17 474.317   3
   0   1   3 6993.66 474.275   6
   0  -1  -3 6762.13 474.300   6
   0  -1   3 7202.20 474.273   5
   0   1   3 7027.55 474.297  24
   0  -1  -3 7262.82 474.281  24
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   0  -1   3 7207.43 474.241   6
   0  -1   3 6929.36 474.276   2
   0   1   3 7339.17 474.311   2
   0  -1  -3 6753.20 474.308   2
   0  -1   3 7262.79 474.218  18
   0  -1   3 7260.60 474.162  14
   0   1   3 7241.83 474.330  11
   0   1   3 7174.96 474.253  10
   0  -1  -3 7204.89 474.303  11
   0  -1  -3 7251.07 474.264  10
   0  -1   3 7192.51 474.198  10
   0  -1  -4 15762.8 1047.18   6
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   0  -1  -4 15176.9 1047.12  24
   0  -1   4 15878.0 1047.10   6
   0   1   4 16334.7 1047.14   6
   0   1  -4 15366.1 1047.15   1
   0  -1  -4 15616.3 1047.15   1
   0   1   4 15690.4 1047.17   2
   0  -1   4 15792.7 1047.14   2
   0  -1  -4 15506.0 1047.19   2
   0  -1   4 15886.6 1047.06  18
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   0   1   5 19851.8 1271.94   6
   0  -1  -5 21067.2 1272.02   2
   0   1   5 20022.8 1271.99   2
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   0  -1   5 18751.9 1271.71  13
   0  -1   5 18884.0 1271.74  14
   0   1  -5 17980.0 1271.73  14
   0   1   5 20401.8 1271.91  10
   0   1   5 19081.6 1272.02  11
   0  -1   5 20188.6 1271.85  10
   0  -1  -6 378.443 25.5159   6
   0   1  -6 348.603 25.3817  24
   0  -1  -6 392.472 25.4398  24
   0  -1   6 414.693 25.4382   6
   0   1   6 391.037 25.4579   6
   0  -1   6 366.621 25.4846   2
   0   1  -6 366.167 25.5096   2
   0   1   6 387.956 25.5109   2
   0  -1  -6 386.171 25.5221   1
   0   1  -6 385.772 25.5066   1
   0  -1   6 422.065 25.3813  18
   0  -1  -6 405.493 25.3143  18
   0   1  -6 382.415 25.2935  18
   0   1  -6 346.421 25.1952  14
   0   1   6 368.105 25.1728  15
   0  -1   6 380.211 25.1615  13
   0  -1   6 389.409 25.3475  10
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   0   1  -6 400.493 25.3672  10
   0   1   6 393.450 25.6015  11
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   0  -1   7 220.711 13.9654   8
   0   1   7 226.052 14.0297   6
   0   1   7 228.577 14.1175   2
   0  -1  -7 216.032 14.1139   1
   0   1  -7 198.853 14.0796   1
   0  -1   7 201.706 14.0285   2
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   1   1   4 891.112 55.0988  10
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   1   1   5 151.501 10.9915   5
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   1   3 -12 1658.38 98.8321   6
   1   3 -11 1924.79 119.899   6
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   1   3 -11 1942.19 119.796  16
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   1   4  -8 619.601 40.1587  18
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   2  -1 -10 13.5498 1.92322  14
  -2   1  10 13.3346 1.67229  15
   2   1 -10 13.5471 1.87430  14
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  -2   1  10 17.4289 1.80977  10
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   2   1 -10 17.2174 1.90464  10
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   2  -1 -10 12.7641 1.97636  10
  -2  -1  10 17.7973 2.38865  11
   2   1  -9 124.613 8.70005   6
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  -2   1   9 120.711 8.74975   3
  -2  -1   9 125.262 8.61968   2
   2  -1  -9 128.620 8.85362   1
   2  -1  -9 128.487 8.72904   2
  -2  -1   9 124.663 8.65943   1
  -2   1   9 129.112 8.67758   2
   2   1  -9 124.427 8.83434   1
   2   1  -9 146.032 8.70474  24
   2  -1  -9 126.416 8.62211  24
  -2   1   9 101.616 8.26103  26
  -2  -1   9 139.717 8.82758  24
  -2   1   9 131.953 8.83043  24
  -2  -1   9 133.529 8.31086  26
  -2  -1   9 124.238 8.56526   6
  -2  -1   9 125.098 8.28466  18
   2   1  -9 134.574 8.57891  16
   2  -1  -9 113.752 8.14761  18
   2   1  -9 117.079 8.26274  18
   2  -1  -9 122.646 8.40360  16
  -2  -1   9 122.949 8.51356  15
   2  -1  -9 131.503 8.60032  14
  -2   1   9 118.827 8.40996  15
   2   1  -9 120.100 8.54567  14
  -2  -1   9 127.526 8.41601  13
  -2   1   9 117.607 8.90932  11
   2  -1  -9 121.203 8.63736  10
   2   1  -9 133.842 8.59431  10
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  -2   1   9 123.314 8.53874  10
  -2  -1   8 1268.70 84.1548   6
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   2  -1  -8 1321.94 84.2118  24
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  -2   1   8 1268.91 84.3323  24
   2   1  -8 1291.25 84.2154  24
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   2   1  -8 1289.22 84.2635  20
   2  -1  -8 1285.76 84.1702  20
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   2  -1  -8 1232.45 84.3085   1
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   2  -1  -8 1351.24 84.2539   2
   2   1  -8 1264.09 84.3263   1
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   2   1  -8 1302.78 84.1495  16
   2   1  -8 1182.67 83.9366  18
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  -2   1   8 1245.53 84.0524  15
   2   1  -8 1347.86 84.1740  14
   2  -1  -8 1302.60 84.1660  14
   2  -1  -8 1165.63 84.0116  16
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  -2  -1   8 1301.17 84.0915  10
  -2   1   8 1309.32 84.1430  10
  -2  -1   7 61.2037 4.53736   6
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  -2   1   7 60.5237 4.72243   3
  -2   1   7 49.4492 4.51939  25
  -2  -1   7 74.3949 4.78991  24
  -2   1   7 53.5788 4.73921  24
   2   1  -7 70.0373 4.68836  24
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   2  -1  -7 65.8380 4.59355  20
   2   1  -7 65.0741 4.73513  20
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   2   1  -7 61.8219 4.76662   1
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   2  -1  -7 61.9965 4.65132   2
   2  -1  -7 58.7505 4.76115   1
  -2   1   7 59.5533 4.60605   2
   2   1  -7 62.4777 4.60229  16
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   2   1  -7 59.3969 4.26679  18
   2  -1  -7 59.5147 4.43239  16
   2  -1  -7 57.8306 4.62710  14
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   2   1  -7 64.1417 4.63645  14
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   2  -1  -7 61.4262 4.50569  15
  -2  -1   7 65.8332 4.47741  10
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  -2   1   7 65.5686 4.53637  10
  -2   1   6 32.1974 2.89343   3
  -2  -1   6 33.8111 2.72853   6
  -2   1   6 32.8932 2.84271   6
  -2   1   6 28.1421 2.73707  25
  -2  -1   6 38.3697 2.92234  24
  -2  -1   6 34.8373 2.69849  26
  -2   1   6 30.6089 2.83803  24
   2   1  -6 32.8372 2.89927  23
   2   1  -6 33.4332 2.94311  20
   2  -1  -6 36.8579 2.79999  20
   2  -1  -6 34.5333 3.00698   1
  -2   1   6 33.7520 2.76457   2
  -2  -1   6 37.8606 2.87053   1
   2  -1  -6 35.5727 2.76395   2
   2   1  -6 36.5235 2.94110   1
  -2  -1   6 36.1232 2.74135   2
  -2  -1   6 37.9139 2.49252  18
  -2  -1   6 33.8403 2.75025  16
  -2   1   6 37.2572 2.63472  16
   2   1  -6 37.5341 2.87137  16
  -2  -1   6 42.0729 2.83744  14
  -2  -1   6 33.2671 2.88187  15
  -2  -1   6 39.3983 2.74798  13
   2  -1  -6 33.0787 2.78692  15
   2   1  -6 31.3778 2.82954  14
   2  -1  -6 31.1730 2.69529  16
  -2   1   6 28.5840 2.73127  15
  -2  -1   6 34.5045 2.67183  10
  -2   1   6 37.1180 3.07517  11
  -2  -1   6 37.8197 2.96641  11
  -2   1   6 39.2106 2.79236  10
  -2  -1   5 1852.28 123.352   6
  -2   1   5 1700.39 123.416   3
  -2   1   5 1816.83 123.439  24
  -2  -1   5 1901.81 123.439  25
  -2  -1   5 2103.13 123.479  24
  -2  -1   5 1776.95 123.322  26
  -2   1   5 1954.05 123.390  25
   2   1  -5 1946.50 123.484  23
   2  -1  -5 1837.20 123.367  20
   2   1  -5 1885.27 123.459  20
   2  -1  -5 1698.02 123.346   2
   2   1  -5 1830.41 123.463   1
  -2   1   5 1916.74 123.366   2
  -2  -1   5 1825.64 123.330   2
  -2  -1   5 1886.00 123.419   1
   2  -1  -5 1892.09 123.479   1
  -2  -1   5 1865.94 123.372  16
  -2   1   5 1862.47 123.305  16
   2   1  -5 1870.65 123.416  16
  -2  -1   5 1854.86 123.240  18
  -2  -1   5 1863.59 123.364  13
  -2  -1   5 1931.23 123.422  15
   2  -1  -5 1976.36 123.399  15
   2  -1  -5 1781.74 123.320  16
  -2   1   5 2010.38 123.385  15
  -2  -1   5 1996.65 123.399  14
  -2  -1   5 1905.00 123.450  11
  -2   1   5 1727.55 123.487  11
  -2  -1   5 1850.65 123.337  10
   2   1  -5 1859.13 123.453   9
  -2   1   5 1902.17 123.385  10
  -2   1   4 728.999 50.4325   3
  -2   1   4 726.967 50.4498   1
   2  -1  -4 741.392 50.3543   2
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  -2   1   4 639.895 50.3369   2
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   2  -1  -4 765.088 50.4953   1
   2   1  -4 754.359 50.4867   1
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   2   1  -4 800.445 50.5188  23
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   2  -1  -4 808.700 50.4473  23
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   2   1  -4 774.735 50.4957  20
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   2  -1  -4 797.935 50.4224  20
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   2   1  -4 754.185 50.4673  16
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   2   1  -4 757.558 50.4915   9
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   2  -1  -3 265.087 17.8011   1
   2   1  -3 260.008 17.7994   1
   2  -1  -3 241.573 17.6214   2
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   2  -1  -3 271.798 17.7522  23
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   2   1  -3 254.890 17.8242  20
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   2  -1  -3 277.841 17.7603  20
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   2  -1  -3 268.990 17.7601   9
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   2  -1  -2 76.6047 4.99925   4
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   2  -1  -1 9379.42 602.862   9
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   2   1   0 3.05644 1.15935   4
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   2   1   0 1.83789 1.27896  25
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   2   1   0 2.15565 0.97287  22
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   2   1   1 5466.94 364.237  25
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   2  -1   1 5201.84 364.094  14
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   2  -1   1 5847.79 364.245   4
   2   1   2 871.367 58.5910   5
   2   1   2 919.466 58.7992   4
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   2  -1   2 927.166 58.8094   4
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   2   1   2 896.914 58.6582   8
   2  -1   2 934.054 58.6127   7
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   2  -1   2 879.530 58.6477  17
   2   1   2 927.841 58.6477  14
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   2  -1   2 884.622 58.6170  14
   2   1   2 885.726 58.7099  15
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   2   1   3 139.180 9.67725   4
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   2   1   3 137.802 9.44897   5
   2  -1   3 149.924 9.70469   4
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   2   1   3 144.143 9.60686  24
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   2  -1   3 148.449 9.48542  24
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   2   1   3 146.556 9.54399  22
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   2   1   3 137.522 9.50130   8
   2  -1   3 134.412 9.62402   6
   2  -1   3 145.211 9.43789   7
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   3   1  -5 140.589 9.78314  16
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   3   1  -5 143.704 9.79251   9
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   3   1  -4 3533.19 227.430  20
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   3  -1  -4 3495.05 227.291  11
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   3  -1  -4 3479.31 227.348   9
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   3  -1  -3 37.0069 3.05095   4
   3  -1  -3 33.7890 2.64723   3
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   3   1  -3 38.5630 2.99893   4
   3  -1  -3 36.5601 2.93650   1
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   3   1  -3 33.9743 3.00702   1
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   3  -1  -3 41.4638 2.65014  24
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   3   1  -3 35.7140 3.00969  25
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   3   1  -3 35.7071 3.11337  20
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   3  -1  -3 31.9734 2.84046  23
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   3   1  -3 34.7285 2.97491  23
   3  -1  -3 35.3404 2.95571  20
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   3   1  -3 38.7890 2.94520   9
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   3  -1  -3 35.1113 2.94464  14
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   3   1  -3 33.9049 2.95346  15
   3   1  -3 35.5431 3.04489  16
   3   1  -3 36.7079 2.94227  14
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   3  -1  -3 33.0146 2.74641  11
   3   1  -3 33.3859 2.56575  11
   3  -1  -3 38.0858 2.84472   9
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   3   1  -3 36.5249 2.93432  12
   3   1  -2 1820.86 119.081   4
   3  -1  -2 1876.19 119.086   4
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  -3   1   2 1786.84 119.034   4
   3  -1  -2 1845.00 119.066   1
   3   1  -2 1804.46 119.056   1
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   3  -1  -2 1562.48 118.836   3
   3   1  -2 1721.75 119.079  25
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   3   1  -2 1882.68 119.093  23
   3  -1  -2 1888.10 119.017  23
   3   1  -2 1771.56 119.098  21
   3   1  -2 1832.21 119.105  20
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   3   1  -2 1776.84 118.852  19
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   3   1  -2 1861.68 118.986   7
   3   1  -2 1917.75 119.052   9
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   3   1  -2 1699.99 119.045  15
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   3  -1  -2 1758.10 119.044  15
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   3  -1  -2 1801.93 119.000  14
   3   1  -2 1736.08 118.993  14
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   3  -1  -2 1846.90 118.962   9
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   3   1  -2 1774.03 119.031  12
   3  -1  -2 1699.88 118.889  11
   3  -1  -1 529.250 34.0215   4
   3   1  -1 491.656 33.9907   4
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   3   1  -1 532.205 33.7562   2
   3  -1  -1 519.392 33.6986   2
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   3  -1  -1 509.628 33.7842   3
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   3  -1  -1 486.974 33.9962  25
   3   1  -1 493.846 34.0268  25
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   3   1  -1 532.503 34.0481  21
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   3   1  -1 540.516 33.9639   9
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   3  -1  -1 536.288 33.8874   9
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   3   1  -1 511.512 33.7700  19
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   3  -1  -1 482.232 33.8055  11
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   3   1   0 421.001 26.6214   2
   3  -1   0 415.875 26.5698   2
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   3   1   0 379.234 26.8367  25
   3   1   0 399.747 26.8825  21
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   3  -1   0 389.757 26.6716  17
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   3  -1   0 378.623 26.6744  14
   3   1   0 376.461 26.7655  15
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   3   1   0 352.666 26.6717  14
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   3  -1   0 419.962 26.8619   4
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   3   1   0 415.259 26.8429   4
   3   1   1 78.6772 5.62833   2
   3  -1   1 86.8262 5.58292   2
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   3   1   1 88.2702 5.92246  25
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   3   1   1 83.2200 5.96399  21
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   3  -1   1 76.8590 5.57067   7
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   3  -1   1 75.1949 5.59596  17
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   3  -1   1 79.4255 5.63789  14
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   3   1   1 82.3688 5.85285   4
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   3  -1   1 92.5788 5.90011   4
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   3  -1   1 79.6160 5.69799   5
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   3   1   2 296.150 18.6727   4
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   3  -1   2 289.273 18.6642   4
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   3  -1   2 265.988 18.4790   5
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   3   1   2 271.889 18.3451   5
   3   1   2 271.547 18.4843   2
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   3  -1   2 278.489 18.4548   2
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   3   1   2 267.129 18.6497  25
   3  -1   2 272.817 18.2972  24
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   3  -1   2 258.493 18.5172   8
   3  -1   2 291.046 18.3827   7
   3   1   2 267.780 18.4533   8
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   3   1   2 267.745 18.4614   7
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   3  -1   2 289.707 18.4073  17
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   3   1   2 293.373 18.4527  13
   3   1   2 267.561 18.5498  15
   3  -1   2 275.879 18.4043  14
   3   1   2 271.280 18.4240  14
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   3   1   3 272.818 18.5234   5
   3  -1   3 283.777 18.8584   4
   3  -1   3 264.524 18.6582   5
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   3   1   3 282.309 18.8617   4
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   3   1   3 280.239 18.7173   2
   3  -1   3 289.572 18.6961   2
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   3  -1   3 293.650 18.5219  24
   3   1   3 295.335 18.6665  24
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   3   1   3 290.846 18.6566  22
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   3   1   3 291.645 18.6504   7
   3   1   3 269.658 18.6220   8
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   3  -1   3 266.007 18.5222   7
   3  -1   3 278.465 18.7020   8
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   3   1   3 270.946 18.4034  17
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   3  -1   3 270.937 18.5390  17
   3   1   3 264.367 18.6893  15
   3  -1   3 290.360 18.5433  14
   3   1   3 247.965 18.5405  14
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   3  -1   4 465.688 31.6737   2
   3   1   4 495.236 31.7259   2
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   3  -1   4 489.063 31.5150  24
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   3   1   4 537.145 31.6685  24
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   3   1   4 453.538 31.5554  22
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   3  -1   4 477.167 31.6446   8
   3  -1   4 489.186 31.4696   7
   3   1   4 497.368 31.6040   7
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   3   1   4 471.426 31.5569   8
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   3   1   4 461.415 31.3235  17
   3  -1   4 476.824 31.4717  17
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   3  -1   4 469.125 31.4217  14
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   3   1   4 445.568 31.6046  15
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   3  -1   4 459.283 31.8019   4
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   3   1   4 479.911 31.8254   4
   3   1   4 464.311 31.4778   5
   3  -1   4 462.723 31.6181   5
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   3   1   5 47.0713 3.95708   4
   3  -1   5 48.3925 3.99853   4
   3  -1   5 44.0248 3.63697   5
   3   1   5 44.4281 3.47892   5
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   3  -1   5 48.0533 3.82017   2
   3   1   5 46.6988 3.80958   2
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   3  -1   5 43.4397 3.51221  24
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   3   1   5 50.9047 3.75205  24
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   3   1   5 51.4094 3.58653  22
   3   1   5 50.4523 3.63761   7
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   3   1   5 43.4507 3.56251   8
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   3  -1   5 44.3787 3.69874   8
   3  -1   5 43.9081 3.74586   6
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   3  -1   5 46.6821 3.42426   7
   3  -1   5 48.2317 3.40951  17
   3   1   5 44.5882 3.19024  17
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   3   1   5 43.7072 3.68436  15
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   3  -1   5 44.4396 3.28066  14
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   3  -1   6 924.220 64.3281   5
   3  -1   6 958.018 64.5683   4
   3   1   6 915.596 64.2221   5
   3   1   6 933.532 64.5469   4
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   3  -1   6 945.353 64.4398   2
   3   1   6 995.547 64.4900   2
   3  -1   6 960.742 64.2989  24
   3   1   6 1031.31 64.4491  24
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   3   1   6 1058.44 64.2707  22
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   3  -1   6 1006.65 64.1735   7
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   3  -1   6 980.584 64.3460   8
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   3  -1   6 948.498 64.4005   6
   3   1   6 970.530 64.2935   7
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   3   1   6 964.845 64.2616   8
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   3  -1   6 979.330 64.1651  17
   3   1   6 952.285 64.0265  17
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   3  -3   0 2180.77 141.781   4
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   3   3   0 2179.99 141.544   3
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   3   3   0 2153.25 141.809  25
   3   3   0 2344.43 141.907  21
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   4  -1  -9 11.0733 2.08671   1
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   4  -1  -9 10.0379 1.47129   2
   4   1  -9 9.67673 2.17092   1
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   4  -1  -9 8.15796 1.98628  14
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   4   1  -9 12.0805 2.05984  15
   4   1  -9 8.13215 2.06929   9
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   4  -1  -7 80.0773 5.38486   2
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   4   1  -7 75.3835 5.95766   1
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   4   1  -7 80.2189 5.89437   9
   4  -1  -7 83.2597 5.90380   9
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   4   1  -6 232.686 16.2411   1
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   4   1  -6 244.005 16.2312   9
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   4   1  -5 13.6896 2.27055  16
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   4  -1  -5 9.90122 1.95412   9
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   4  -1  -4 139.415 9.20857   3
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   4  -1  -4 146.856 9.70873   4
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   4  -1  -4 141.977 9.62079   1
   4   1  -4 126.760 9.57799   1
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   4   1  -4 142.552 9.55829   9
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   4   1  -4 144.506 9.15209  11
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   4  -1  -4 120.017 9.26466  11
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   4  -1  -4 144.855 9.48599   9
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   4  -1  -3 1332.15 87.6148   4
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   4   1  -3 1353.29 87.6391   4
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   4   1  -3 1293.05 87.5908   1
   4  -1  -3 1227.68 87.2670   3
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   4   1  -3 1316.19 87.6289  25
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   4   1  -3 1351.56 87.6293  23
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   4  -1  -3 1384.29 87.5560  23
   4   1  -3 1356.67 87.3438  19
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   4   1  -3 1288.19 87.6219  20
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   4   1  -3 1402.54 87.5772   9
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   4  -1  -3 1241.15 87.5044  14
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   4  -1  -3 1265.11 87.5698  15
   4   1  -3 1304.66 87.5177  14
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   4   1  -3 1341.70 87.5981  15
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   4  -1  -3 1346.14 87.4855   9
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   4   1  -3 1291.85 87.2064  11
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   4  -1  -3 1325.86 87.3528  11
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   4  -1  -2 1261.24 82.4759   4
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   4   1  -2 1229.29 82.4675   4
   4  -1  -2 1255.32 82.4592   1
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   4  -1  -2 1176.86 82.1190   3
   4  -1  -2 1183.91 81.9972   2
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   4   1  -2 1273.58 82.4537   1
   4   1  -2 1222.45 82.5015  25
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   4   1  -2 1200.00 82.1701  19
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   4   1  -2 1341.16 82.4178   9
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   4  -1  -2 1343.84 82.3407   9
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   4  -1  -2 1227.93 82.3366  19
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   4  -1  -2 1248.93 82.3207  17
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   4  -1  -2 1195.55 82.3336  14
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   4  -1  -2 1200.99 82.4305  15
   4   1  -2 1221.96 82.3443  14
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   4   1  -2 1183.01 82.4065  15
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   4  -1  -2 1213.83 82.3347  12
   4   1  -2 1212.36 82.0198  11
   4  -1  -2 1204.57 82.1806  11
   4   1  -1 1590.55 104.948   4
   4  -1  -1 1587.72 104.962   4
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   4   1  -1 1617.64 104.603   2
   4  -1  -1 1620.41 104.544   2
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   4  -1  -1 1529.39 104.955  25
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   4   1  -1 1588.03 104.982  25
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   4   1  -1 1595.73 105.003  21
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   4  -1  -1 1710.77 104.788   9
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   4   1  -1 1657.41 104.860   9
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   4  -1  -1 1489.71 104.748  17
   4   1  -1 1570.69 104.651  19
   4  -1  -1 1570.93 104.802  19
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   4  -1  -1 1539.79 104.903  15
   4  -1  -1 1545.80 104.800  14
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   4   1  -1 1561.57 104.891  15
   4   1  -1 1609.23 104.809  14
   4   1  -1 1503.11 104.504  11
   4  -1  -1 1616.47 104.657  11
   4  -1  -1 1607.82 104.828  12
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   4   1   0 7.65856 1.98774   4
   4  -1   0 6.61369 1.97321   4
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  -4  -1   0 6.71274 1.17631   5
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   4   1   0 6.52142 1.15746   2
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   4  -1   0 6.26733 1.04288   2
  -4  -1   0 4.99227 1.07947   2
   4  -1   0 7.13184 1.98843  25
   4   1   0 3.46056 2.01054  25
   4   1   0 5.77139 2.10421  21
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  -4   1   0 5.14424 1.29165   7
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   4  -1   0 5.17744 1.32031  17
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   4   1   0 6.21078 1.92423  15
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   4  -1   0 5.39821 1.58331  14
   4   1   0 5.72012 1.57261  14
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   4  -1   0 5.07472 1.86333  15
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   4  -1   0 6.54470 1.67500  12
   4   1   1 568.252 36.5613   2
   4  -1   1 586.693 36.5261   2
  -4  -1  -1 574.767 36.5519   2
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   4   1   1 544.706 36.8737  25
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  -4   1  -1 572.090 36.5785  22
   4   1   1 562.906 36.9492  21
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  -4  -1  -1 522.837 36.6305   8
   4  -1   1 563.686 36.5559   7
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   4   1   9 46.8221 4.29201  11
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   4   1  11 40.8912 3.52882   7
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   4  -4  -7 416.595 28.6502  11
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   4  -4  -6 723.420 49.3589   1
   4   4  -6 694.154 49.3476   1
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   4  -4  -6 759.270 49.1385  24
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   4   4  -6 709.519 49.4861  23
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   4   4  -6 713.188 49.4915  20
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   4  -4  -6 630.314 48.9584  18
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   4   4  -6 721.628 49.4389  16
   4   4  -6 721.037 49.3088  13
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   4  -4  -6 800.917 49.3840  11
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   4  -4  -5 1126.98 73.0117   1
   4   4  -5 1126.62 73.0219   1
   4  -4  -5 927.706 72.7305   2
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   4  -4  -5 956.961 72.9120   3
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   4   4  -5 1078.22 72.9717  26
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   4  -4  -5 1056.55 72.7388  24
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   4  -4  -5 1111.17 72.7940  23
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   4   4  -5 1064.84 73.1214  20
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   4   4  -5 1027.60 73.0955  23
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   4   4  -5 1149.63 73.1047   9
   4   4  -5 1145.46 72.9849   7
   4  -4  -5 1016.11 72.6797  18
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   4  -4  -5 1135.56 73.0335  17
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   4  -4  -5 1178.24 73.0393  15
   4   4  -5 1086.64 73.1010  16
   4   4  -5 1109.63 72.9726  13
   4   4  -5 1101.02 73.0814  15
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   4  -4  -5 1150.45 72.9891  11
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   4  -4  -5 1098.89 72.8723   9
   4   4  -4 1871.32 116.783   4
   4  -4  -4 1768.13 116.746   4
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   4  -4  -4 1760.03 116.687   3
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   4   4  -4 1670.39 116.706   1
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   4  -4  -4 1730.64 116.708   1
   4   4  -4 1711.24 116.714  26
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   4   4  -4 1820.45 116.882  25
   4  -4  -4 1739.13 116.434  24
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   4  -4  -4 1826.93 116.703  25
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   4  -4  -4 1664.65 116.514  21
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   4  -4  -4 1761.67 116.514  23
   4   4  -4 1685.71 116.840  20
   4   4  -4 1748.44 116.822  21
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   4   4  -4 1819.68 116.871  23
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   4   4  -4 1841.46 116.717   7
   4   4  -4 1894.80 116.840   9
   4  -4  -4 1632.66 116.465  18
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   4   4  -4 1784.93 116.734  14
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   4   4  -4 1764.93 116.693  13
   4   4  -4 1827.18 116.840  16
   4   4  -4 1813.98 116.791  15
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   4   4  -4 1825.41 116.806  12
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   4  -4  -4 1825.04 116.577   9
   4  -4  -4 1743.11 116.687  11
   4   4  -3 19.7936 2.40988   4
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   4  -4  -3 18.6155 2.52505   4
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  -4   4   3 18.5110 2.42947   4
   4  -4  -3 15.8052 2.48856   1
   4   4  -3 22.1000 2.56157   1
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   4  -4  -3 24.2179 2.40415   3
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  -4   4   3 19.7935 2.17588   3
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   4  -4  -3 20.4974 2.54906  25
   4   4  -3 20.6589 2.72291  25
   4  -4  -3 16.7507 1.65069  24
   4   4  -3 17.0973 2.58203  26
  -4   4   3 16.0692 1.79735  24
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   4   6   0 673.304 39.5418  21
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   4   6   0 579.300 38.7681  19
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   4   6   0 584.194 39.2612  22
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   4  -6   0 567.679 39.2734   8
   4  -6   0 538.341 38.8332   9
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   4   6   0 604.575 38.9518   6
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   4  -6   0 552.669 39.2117  17
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   4   6   0 586.907 39.4288  12
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   4   6   1 2096.75 130.947   3
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   4  -6   1 1771.27 130.704  24
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   4   6   1 2020.11 131.318  21
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   4  -6   1 1938.64 131.056  17
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   4   6   1 2131.43 131.343  12
   4   6   1 1571.77 131.089  16
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   4   6   1 1973.25 130.828  11
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   4   6   2 1.50058 1.90954  21
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   4   6   3 624.274 37.8984  26
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   7   8   0 311.336 21.8871  21
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   7   8   0 336.625 21.5350  13
   7  -8   0 326.953 20.9110  12
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   7   8   2 452.154 28.5386   4
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   7  -8   2 414.823 28.3490   3
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   7   8   2 360.490 28.2727  25
   7   8   2 429.319 28.7232  21
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   8   1  -2 21.5770 3.45707   4
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 -17   1   7 38.5185 6.07091   8
  17  -1  -7 45.7565 6.63270  21
  17   1  -7 43.3531 6.61328  21
  17  -1  -7 34.4218 6.07548  14
  17   1  -7 34.5631 6.01148  14
  17  -1  -7 25.0318 6.56253  15
  17   1  -7 31.9776 6.55857  15
 -17  -1   7 27.6513 5.77523  10
  17  -1  -6-2.76716 5.98893  25
  17  -1  -6-4.16845 5.25165  21
  17   1  -6 5.63797 5.24991  21
  17  -1  -6 0.47705 4.64343  14
  17   1  -6-0.47814 4.67719  14
  17  -1  -6 4.97876 5.61994  15
  17   1  -6-0.61031 5.34960  15
 -17   1   6 3.87795 4.68927  10
 -17  -1   6 1.64340 4.55993  10
 -17   1   6 3.41866 3.60422   6
 -17  -1   6-2.45840 4.45284   8
 -17   1   6-4.19194 4.74546   8
 -17   1   5 3.89295 3.57586   6
 -17  -1   5-2.81947 4.34042   8
 -17   1   5-2.52345 4.53105   8
  17  -1  -5-0.60690 5.03464  21
  17   1  -5-1.27582 5.06975  21
  17  -1  -5-5.06024 4.74797  14
  17   1  -5 14.5819 5.81005  15
 -17   1   4 6.38080 3.86971   6
 -17   1   4 4.85856 4.29584   8
  17  -1  -4 6.79661 5.35149  21
  17   1  -4 16.8428 5.73097  21
  17  -1  -4 3.97231 4.43542  14
  17  -1  -3 1.25872 5.18568  21
 -17   1   3 0.40844 3.78389   6
 -17   1   3-4.65005 4.41287   8
 -17   1   2 2.09189 3.76962   6
 -17  -2  14 18.6725 5.11856  17
 -17   2  13 67.8700 7.53867  17
 -17   2  12 0.52089 4.32337  17
  17  -2 -12-4.98221 6.09354  25
 -17  -2  12-2.96966 4.94589   8
  17  -2 -11-4.83467 5.71353  14
  17   2 -11-3.23043 5.51997  14
  17  -2 -11 6.34883 5.78262  25
  17   2 -11 9.32637 5.96326  25
 -17  -2  11-1.72604 4.86997   8
 -17   2  11-0.62395 5.28137   8
  17  -2 -10 20.0496 5.79859  14
  17   2 -10 28.0743 5.97700  14
  17  -2 -10 18.8355 6.25427  25
  17   2 -10 15.4506 6.18805  25
 -17  -2  10 22.7917 5.56522   8
 -17   2  10 26.7425 5.84548   8
  17  -2  -9 64.5631 8.01975  14
  17   2  -9 85.7945 8.48324  14
  17  -2  -9 88.2704 9.31336  15
  17   2  -9 73.8890 8.80562  15
  17  -2  -9 84.9779 9.32544  25
  17   2  -9 88.8703 9.24320  25
 -17   2   9 57.8960 7.06023   6
 -17   2   9 90.3926 8.97264   8
 -17  -2   9 93.8469 8.41500   8
  17  -2  -8-3.34497 5.91876  25
  17   2  -8 9.59047 6.13316  25
 -17   2   8 2.66005 3.59797   6
 -17  -2   8-3.09625 4.60716   8
 -17   2   8 0.57408 4.84454   8
  17  -2  -8-5.04176 5.35244  14
  17   2  -8 0.50728 4.97566  14
  17  -2  -8 0.63253 5.57943  15
  17   2  -8-7.96192 5.46745  15
 -17  -2   8-7.43522 4.55550  10
  17  -2  -7 14.2446 5.89270  25
 -17   2   7 12.8247 3.96297   6
 -17  -2   7 31.6192 5.20543   8
 -17   2   7 17.8108 5.26828   8
  17  -2  -7 13.6150 5.37894  21
  17   2  -7 29.1690 5.96907  21
  17  -2  -7 5.88819 5.00440  14
  17  -2  -7 11.3555 5.84413  15
  17   2  -7 31.6266 6.34093  15
 -17  -2   7 16.6631 4.94740  10
  17  -2  -6 6.19360 5.92503  25
  17  -2  -6 5.77146 4.67794  21
  17   2  -6 8.96783 5.39165  21
  17  -2  -6 7.61218 4.92726  14
  17  -2  -6 5.65593 5.53067  15
  17   2  -6 3.62075 5.32741  15
 -17  -2   6 1.62829 4.50913  10
 -17   2   6 1.19235 3.61790   6
 -17  -2   6 6.62614 4.09169   8
 -17   2   6-4.84893 4.81477   8
 -17   2   5 2.84599 3.88193   6
 -17   2   5 1.56175 4.67181   8
  17  -2  -5 10.0153 4.98129  21
  17   2  -5 6.47922 5.23609  21
  17  -2  -5 6.88425 4.67471  14
 -17   2   4 2.49495 3.76237   6
 -17   2   4 8.01290 4.48510   8
  17  -2  -4 11.4142 5.31087  21
  17  -2  -4 3.95983 4.46516  14
  17  -2  -3 3.67718 5.17301  21
 -17   2   3 8.68246 4.43370   8
 -17   2   3-2.12363 3.91560   6
 -17   2   2 30.0791 5.18098   8
 -17   3  13-1.10120 4.67639  17
 -17   3  12 0.52794 4.58641  17
 -17  -3  12-0.57799 4.79641   8
  17  -3 -12-6.12748 5.73868  25
 -17   3  11 140.384 10.6055  17
  17  -3 -11 117.199 11.1938  25
 -17  -3  11 128.506 10.7921   8
  17  -3 -10 17.3816 5.55587  14
  17   3 -10 18.5622 5.61542  14
  17  -3 -10 34.5499 6.60652  25
 -17   3  10 20.2569 4.07852   6
 -17  -3  10 22.0919 5.46675   8
 -17   3  10 19.7335 5.75825   8
  17  -3  -9 40.4573 7.19894  25
  17  -3  -9 37.1101 6.40540  14
 -17  -3   9 44.0295 6.09770  10
 -17   3   9 35.8732 5.22005   6
 -17  -3   9 58.6120 6.74551   8
 -17   3   9 60.2356 7.29935   8
  17  -3  -8-5.30398 5.86576  25
 -17   3   8-3.58152 3.76772   6
 -17  -3   8 8.46106 4.68663   8
 -17   3   8 5.86355 5.02935   8
  17  -3  -8 1.50953 5.06672  14
 -17  -3   8 6.30599 4.49319  10
  17  -3  -7 37.7830 7.01285  25
 -17   3   7 30.0855 5.05457   6
 -17  -3   7 34.2969 5.61302   8
 -17   3   7 38.0650 6.22093   8
  17  -3  -7 45.3544 6.30529  21
  17   3  -7 39.4842 6.64450  21
  17  -3  -7 35.2385 6.05481  14
 -17  -3   7 38.7998 5.92720  10
  17  -3  -6 15.6063 5.23163  21
  17   3  -6 11.0992 5.54676  21
  17  -3  -6 9.01618 4.98390  14
  17  -3  -6 2.05593 5.70312  25
 -17   3   6 10.7892 4.13110   6
 -17   3   6 10.4628 5.11418   8
 -17   3   5 66.0378 7.16186   6
 -17   3   5 75.7827 8.02866   8
  17  -3  -5 76.9039 8.26491  21
  17  -3  -5 72.7413 7.73725  14
 -17   3   4 8.20650 3.94389   6
 -17   3   4 5.67764 4.49106   8
  17  -3  -4-0.58186 5.27682  21
  17  -3  -4 2.63355 4.44786  14
  17  -3  -3 17.8347 5.54400  21
 -17   3   3 8.47187 4.69824   8
 -17   3   3 6.60355 4.01621   6
 -17  -4  12-0.56315 4.74185   8
 -17   4  12-3.86780 3.59112   6
  17  -4 -12 0.60003 5.39280  25
 -17   4  12-8.57814 5.02623  17
 -17  -4  11 2.17343 4.89684   8
 -17   4  11 5.90928 3.74279   6
  17  -4 -11 12.3060 5.63638  25
 -17   4  11 7.18790 4.33819  17
  17  -4 -10 207.921 16.2422  25
 -17  -4  10 233.055 15.6714   8
  17  -4  -9 18.0252 5.47590  14
  17  -4  -9 13.5106 5.85905  25
 -17   4   9 15.5213 4.38264   6
 -17  -4   9 20.4923 5.07255   8
 -17   4   9 21.3848 5.71647   8
  17  -4  -8 62.3021 7.73769  14
  17  -4  -8 85.9029 9.14358  25
 -17   4   8 65.7101 6.83375   6
 -17  -4   8 79.8824 7.52360   8
 -17   4   8 55.9817 7.63656   8
 -17   4   7 1.27066 3.77010   6
 -17   4   7 3.47834 4.77693   8
  17  -4  -7 4.19393 4.51062  21
  17  -4  -7-3.41860 4.97396  14
 -17   4   6 69.9724 7.42048   6
 -17   4   6 78.8636 8.46595   8
  17  -4  -6 85.0051 8.31386  21
  17  -4  -6 76.6487 8.00742  14
 -17   4   5-1.75921 3.91889   6
 -17   4   5 7.10722 4.85472   8
  17  -4  -5 9.32936 5.19735  21
  17  -4  -5 2.28129 4.58684  14
 -17   4   4 0.44770 3.86387   6
 -17   4   4 6.33540 4.82253   8
  17  -4  -4-5.61410 4.90605  21
  17  -4  -4 2.18837 4.38572  14
  17  -4  -3 6.32056 4.96048  21
 -17  -5  12 19.6051 5.35524   8
 -17   5  12 19.8831 4.32382   6
 -17  -5  11 6.29075 4.83642   8
 -17   5  11 9.90791 3.85664   6
 -17   5  11 9.37526 4.67074  17
 -17  -5  10-4.52742 4.55963   8
 -17   5  10-2.93736 3.92304   6
  17  -5 -10-4.96312 5.68576  25
 -17   5  10 0.49714 4.38829  17
  17  -5  -9-10.7742 5.85578  25
 -17   5   9 2.13032 3.93810   6
 -17   5   8 19.9200 4.54784   6
  17  -5  -8 31.6225 5.74145  14
 -17   5   7-3.52550 3.91030   6
  17  -5  -7 2.50231 4.64841  21
  17  -5  -7 0.48757 4.85122  14
 -17   5   6-2.68783 3.85562   6
  17  -5  -6 6.13958 4.52736  21
  17  -5  -6 4.24822 4.91630  14
  17  -5  -5 5.23253 4.54357  21
  17  -5  -5 10.4620 4.88413  14
  17  -5  -4 11.3284 4.81040  21
  17  -5  -4 7.41429 4.49277  14
 -17   6  10 6.57417 4.34419  17
  17  -6  -6 54.9408 6.74800  21
  17  -6  -5 31.9286 5.63579  21
  17  -6  -4 3.59131 4.59864  21
   0   0   0    0.00    0.00   0
TITL elg_ns1 in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 0.71073   9.905499  15.959973  16.479412  90.0000 106.3437  90.0000
ZERR    4.00   0.000106   0.000148   0.000186   0.0000   0.0012   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 100.00 120.00 16.00 20.00
REM  CrysAlisPro recorded range (K): Min=99.7; max=100.3; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              45293
_shelx_res_file
;
TITL elg_ns1 in P2(1)/n
    shelx.res
    created by SHELXL-2019/3 at 15:05:55 on 22-Jan-2024
CELL 0.71073   9.905499  15.959973  16.479412  90.0000 106.3437  90.0000
ZERR    4.00   0.0002     0.0003     0.0004     0.0000   0.0024   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 100 124 20 24
TEMP -173
SIZE 0.2 0.2 0.1
SHEL 999 0.58
L.S.  6
FMAP  2
PLAN  10
ACTA  75
CONF
BOND $H
OMIT     2   2   5
OMIT    -2   1   6
OMIT     1   4  12
REM Instructions for potential hydrogen bonds
EQIV $1 x-1, y, z
HTAB N2 O1_$1
HTAB N2 O98
EQIV $2 x+1, y, z
HTAB N4 O98_$2
EQIV $3 -x+1, -y+2, -z+1
HTAB N4 N3_$3
HTAB O3 O99
EQIV $4 -x+5/2, y+1/2, -z+3/2
HTAB O99 O1_$4
EQIV $5 -x+3/2, y+1/2, -z+3/2
HTAB O99 N1_$5
HTAB O99 O10_$5
HTAB C22 O98_$2
WGHT    0.062600    0.408200
FVAR       0.69082
N1    3    0.410403    0.668452    0.582865    11.00000    0.01093    0.01421 =
         0.02248    0.00266    0.00540    0.00127
C2    1    0.356814    0.744084    0.556755    11.00000    0.01156    0.01457 =
         0.01581    0.00067    0.00391    0.00106
N2    3    0.216223    0.752996    0.542442    11.00000    0.01142    0.01775 =
         0.02852    0.00442    0.00582    0.00216
H01   2    0.168335    0.709124    0.552236    11.00000    0.02943
H02   2    0.169214    0.798334    0.519678    11.00000    0.03230
C3    1    0.444573    0.810520    0.545497    11.00000    0.01208    0.01273 =
         0.01480    0.00130    0.00318    0.00120
C4    1    0.591138    0.796889    0.559894    11.00000    0.01184    0.01280 =
         0.01307    0.00058    0.00285    0.00009
N4    3    0.674856    0.858129    0.545117    11.00000    0.01292    0.01354 =
         0.02215    0.00403    0.00446   -0.00014
H03   2    0.761199    0.850286    0.553952    11.00000    0.02955
H04   2    0.642453    0.907588    0.529598    11.00000    0.03248
C4A   1    0.646241    0.716876    0.588227    11.00000    0.01060    0.01223 =
         0.01442    0.00092    0.00292    0.00021
C5    1    0.800701    0.695513    0.605318    11.00000    0.01039    0.01210 =
         0.01403    0.00053    0.00309   -0.00016
AFIX  13
H5    2    0.832899    0.714157    0.555889    11.00000   -1.20000
AFIX   0
C5A   1    0.818255    0.601667    0.614090    11.00000    0.01084    0.01237 =
         0.01570    0.00069    0.00333    0.00037
C6    1    0.949690    0.563932    0.609922    11.00000    0.01133    0.01428 =
         0.01549    0.00048    0.00311    0.00046
O1    4    1.038519    0.605917    0.588035    11.00000    0.01310    0.01693 =
         0.02538    0.00243    0.00763   -0.00010
C7    1    0.975384    0.471807    0.630574    11.00000    0.01393    0.01443 =
         0.02129    0.00277    0.00530    0.00266
AFIX  23
H7A   2    1.075931    0.463992    0.661303    11.00000   -1.20000
H7B   2    0.956598    0.440073    0.576928    11.00000   -1.20000
AFIX   0
C8    1    0.885876    0.434398    0.683868    11.00000    0.01443    0.01423 =
         0.02238    0.00436    0.00503    0.00181
C9    1    0.732043    0.458168    0.641352    11.00000    0.01330    0.01286 =
         0.02656    0.00304    0.00501    0.00028
AFIX  23
H9A   2    0.698047    0.427626    0.587129    11.00000   -1.20000
H9B   2    0.673250    0.441184    0.678188    11.00000   -1.20000
AFIX   0
C9A   1    0.716998    0.550188    0.625219    11.00000    0.01132    0.01308 =
         0.01900    0.00187    0.00398    0.00082
O10   4    0.585526    0.577474    0.622457    11.00000    0.01171    0.01288 =
         0.02909    0.00510    0.00737    0.00140
C10A  1    0.548673    0.658606    0.597009    11.00000    0.01180    0.01265 =
         0.01783    0.00174    0.00446    0.00074
C11   1    0.386200    0.890037    0.517092    11.00000    0.01298    0.01587 =
         0.01980    0.00216    0.00297    0.00068
N3    3    0.340378    0.955348    0.494193    11.00000    0.01865    0.01773 =
         0.03662    0.00751    0.00382    0.00268
C12   1    0.932119    0.468134    0.774709    11.00000    0.02407    0.02668 =
         0.02003    0.00681    0.00464    0.00263
AFIX 137
H12A  2    1.026948    0.447741    0.803183    11.00000   -1.50000
H12B  2    0.866481    0.448682    0.805418    11.00000   -1.50000
H12C  2    0.932458    0.529524    0.773538    11.00000   -1.50000
AFIX   0
C13   1    0.902376    0.338956    0.686448    11.00000    0.02096    0.01502 =
         0.03959    0.00759    0.00942    0.00374
AFIX 137
H13A  2    0.867471    0.316360    0.629044    11.00000   -1.50000
H13B  2    0.848265    0.314956    0.722263    11.00000   -1.50000
H13C  2    1.001952    0.324471    0.709689    11.00000   -1.50000
AFIX   0
C21   1    0.891092    0.739092    0.684865    11.00000    0.01090    0.01291 =
         0.01364    0.00041    0.00269   -0.00027
C22   1    0.982700    0.804129    0.678800    11.00000    0.01250    0.01415 =
         0.01379    0.00045    0.00278   -0.00121
AFIX  43
H22   2    0.991495    0.819834    0.624914    11.00000   -1.20000
AFIX   0
C23   1    1.061204    0.846136    0.750940    11.00000    0.01420    0.01438 =
         0.01514    0.00023    0.00256   -0.00214
O2    4    1.151184    0.911167    0.750308    11.00000    0.02159    0.01943 =
         0.01761   -0.00127    0.00363   -0.00873
C24   1    1.051859    0.821997    0.831283    11.00000    0.01803    0.01691 =
         0.01356   -0.00018    0.00167   -0.00189
O3    4    1.128717    0.858244    0.903937    11.00000    0.03428    0.02433 =
         0.01417   -0.00124    0.00005   -0.01154
H05   2    1.164796    0.907177    0.897118    11.00000    0.03407
C25   1    0.962444    0.756538    0.836722    11.00000    0.02014    0.01849 =
         0.01373    0.00106    0.00417   -0.00243
AFIX  43
H25   2    0.955884    0.739310    0.890663    11.00000   -1.20000
AFIX   0
C26   1    0.882136    0.715648    0.764463    11.00000    0.01537    0.01582 =
         0.01525    0.00110    0.00414   -0.00179
AFIX  43
H26   2    0.820851    0.671449    0.769635    11.00000   -1.20000
AFIX   0
C27   1    1.168715    0.933546    0.670302    11.00000    0.02419    0.01966 =
         0.02150   -0.00018    0.00776   -0.00715
AFIX 137
H27A  2    1.077008    0.947598    0.631269    11.00000   -1.50000
H27B  2    1.209836    0.886314    0.647569    11.00000   -1.50000
H27C  2    1.231375    0.982140    0.676969    11.00000   -1.50000
AFIX   0
C97   1   -0.129716    0.839367    0.408947    11.00000    0.01951    0.02568 =
         0.01723    0.00379    0.00489    0.00279
AFIX  43
H97   2   -0.220125    0.819639    0.409112    11.00000   -1.20000
AFIX   0
C98   1    0.025213    0.884368    0.325962    11.00000    0.01997    0.02767 =
         0.03031    0.00453    0.00999   -0.00085
AFIX 137
H98A  2    0.082462    0.904757    0.380990    11.00000   -1.50000
H98B  2    0.008664    0.930221    0.284779    11.00000   -1.50000
H98C  2    0.074841    0.838697    0.306776    11.00000   -1.50000
AFIX   0
O98   4   -0.042214    0.849261    0.478384    11.00000    0.02583    0.03607 =
         0.01626    0.00401    0.00111    0.00689
N99   3   -0.108464    0.853924    0.333865    11.00000    0.01647    0.02361 =
         0.01594    0.00215    0.00382   -0.00074
C99   1   -0.219665    0.839143    0.256201    11.00000    0.02520    0.04047 =
         0.01687   -0.00125    0.00151   -0.00586
AFIX 137
H99A  2   -0.193276    0.792258    0.225408    11.00000   -1.50000
H99B  2   -0.233445    0.889604    0.220932    11.00000   -1.50000
H99C  2   -0.307232    0.825602    0.269909    11.00000   -1.50000
AFIX   0
O99   4    1.234122    1.011077    0.929356    11.00000    0.01655    0.01737 =
         0.02780   -0.00182    0.00723   -0.00084
H06   2    1.307836    1.035618    0.923747    11.00000    0.03276
H07   2    1.176474    1.053774    0.923710    11.00000    0.03854
HKLF 4
REM  elg_ns1 in P2(1)/n
REM wR2 = 0.1138, GooF = S = 1.037, Restrained GooF = 1.037 for all data
REM R1 = 0.0377 for 11108 Fo > 4sig(Fo) and 0.0485 for all 13416 data
REM 358 parameters refined using 0 restraints
END
WGHT      0.0626      0.4083
REM Highest difference peak  0.668,  deepest hole -0.217,  1-sigma level  0.055
Q1    1   0.7672  0.5774  0.6202  11.00000  0.05    0.67
Q2    1   0.5989  0.6879  0.5957  11.00000  0.05    0.60
Q3    1   0.3977  0.7789  0.5508  11.00000  0.05    0.58
Q4    1   0.8809  0.5828  0.6118  11.00000  0.05    0.58
Q5    1   1.0615  0.8330  0.7932  11.00000  0.05    0.56
Q6    1   0.8836  0.7264  0.7217  11.00000  0.05    0.56
Q7    1   0.9345  0.7710  0.6802  11.00000  0.05    0.55
Q8    1   1.0209  0.8296  0.7159  11.00000  0.05    0.55
Q9    1   1.0094  0.7874  0.8376  11.00000  0.05    0.54
Q10   1   0.9178  0.7369  0.7996  11.00000  0.05    0.54
;
_shelx_res_checksum              84480
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
N N1 0.41040(5) 0.66845(3) 0.58286(3) 0.01573(8) Uani d 1 . .
C C2 0.35681(6) 0.74408(3) 0.55675(4) 0.01397(8) Uani d 1 . .
N N2 0.21622(5) 0.75300(4) 0.54244(4) 0.01919(9) Uani d 1 . .
H H01 0.1683(13) 0.7091(8) 0.5522(8) 0.029(3) Uiso d 1 . .
H H02 0.1692(13) 0.7983(8) 0.5197(8) 0.032(3) Uiso d 1 . .
C C3 0.44457(6) 0.81052(3) 0.54550(3) 0.01332(8) Uani d 1 . .
C C4 0.59114(6) 0.79689(3) 0.55989(3) 0.01270(8) Uani d 1 . .
N N4 0.67486(5) 0.85813(3) 0.54512(4) 0.01630(9) Uani d 1 . .
H H03 0.7612(13) 0.8503(8) 0.5540(8) 0.030(3) Uiso d 1 . .
H H04 0.6425(14) 0.9076(8) 0.5296(8) 0.032(3) Uiso d 1 . .
C C4A 0.64624(5) 0.71688(3) 0.58823(3) 0.01254(8) Uani d 1 . .
C C5 0.80070(5) 0.69551(3) 0.60532(3) 0.01224(8) Uani d 1 . .
H H5 0.832899 0.714157 0.555889 0.015 Uiso calc 1 . .
C C5A 0.81825(6) 0.60167(3) 0.61409(3) 0.01306(8) Uani d 1 . .
C C6 0.94969(6) 0.56393(3) 0.60992(4) 0.01383(8) Uani d 1 . .
O O1 1.03852(5) 0.60592(3) 0.58804(3) 0.01802(8) Uani d 1 . .
C C7 0.97538(6) 0.47181(4) 0.63057(4) 0.01648(9) Uani d 1 . .
H H7A 1.075931 0.463992 0.661303 0.020 Uiso calc 1 . .
H H7B 0.956598 0.440073 0.576928 0.020 Uiso calc 1 . .
C C8 0.88588(6) 0.43440(4) 0.68387(4) 0.01705(9) Uani d 1 . .
C C9 0.73204(6) 0.45817(4) 0.64135(4) 0.01770(10) Uani d 1 . .
H H9A 0.698047 0.427626 0.587129 0.021 Uiso calc 1 . .
H H9B 0.673250 0.441184 0.678188 0.021 Uiso calc 1 . .
C C9A 0.71700(6) 0.55019(3) 0.62522(4) 0.01452(9) Uani d 1 . .
O O10 0.58553(5) 0.57747(3) 0.62246(3) 0.01756(8) Uani d 1 . .
C C10A 0.54867(6) 0.65861(3) 0.59701(4) 0.01403(9) Uani d 1 . .
C C11 0.38620(6) 0.89004(4) 0.51709(4) 0.01655(9) Uani d 1 . .
N N3 0.34038(7) 0.95535(4) 0.49419(5) 0.02514(12) Uani d 1 . .
C C12 0.93212(8) 0.46813(5) 0.77471(4) 0.02391(12) Uani d 1 . .
H H12A 1.026948 0.447741 0.803183 0.036 Uiso calc 1 . .
H H12B 0.866481 0.448682 0.805418 0.036 Uiso calc 1 . .
H H12C 0.932458 0.529524 0.773538 0.036 Uiso calc 1 . .
C C13 0.90238(8) 0.33896(4) 0.68645(6) 0.02501(13) Uani d 1 . .
H H13A 0.867471 0.316360 0.629044 0.038 Uiso calc 1 . .
H H13B 0.848265 0.314956 0.722263 0.038 Uiso calc 1 . .
H H13C 1.001952 0.324471 0.709689 0.038 Uiso calc 1 . .
C C21 0.89109(5) 0.73909(3) 0.68486(3) 0.01264(8) Uani d 1 . .
C C22 0.98270(6) 0.80413(3) 0.67880(3) 0.01367(8) Uani d 1 . .
H H22 0.991495 0.819834 0.624914 0.016 Uiso calc 1 . .
C C23 1.06120(6) 0.84614(4) 0.75094(4) 0.01489(9) Uani d 1 . .
O O2 1.15118(5) 0.91117(3) 0.75031(3) 0.01993(9) Uani d 1 . .
C C24 1.05186(6) 0.82200(4) 0.83128(4) 0.01673(9) Uani d 1 . .
O O3 1.12872(6) 0.85824(4) 0.90394(3) 0.02564(11) Uani d 1 . .
H H05 1.1648(14) 0.9072(8) 0.8971(8) 0.034(3) Uiso d 1 . .
C C25 0.96244(7) 0.75654(4) 0.83672(4) 0.01757(10) Uani d 1 . .
H H25 0.955884 0.739310 0.890663 0.021 Uiso calc 1 . .
C C26 0.88214(6) 0.71565(4) 0.76446(4) 0.01552(9) Uani d 1 . .
H H26 0.820851 0.671449 0.769635 0.019 Uiso calc 1 . .
C C27 1.16872(8) 0.93355(4) 0.67030(4) 0.02151(11) Uani d 1 . .
H H27A 1.077008 0.947598 0.631269 0.032 Uiso calc 1 . .
H H27B 1.209836 0.886314 0.647569 0.032 Uiso calc 1 . .
H H27C 1.231375 0.982140 0.676969 0.032 Uiso calc 1 . .
C C97 -0.12972(7) 0.83937(4) 0.40895(4) 0.02086(11) Uani d 1 . .
H H97 -0.220125 0.819639 0.409112 0.025 Uiso calc 1 . .
C C98 0.02521(8) 0.88437(5) 0.32596(5) 0.02539(13) Uani d 1 . .
H H98A 0.082462 0.904757 0.380990 0.038 Uiso calc 1 . .
H H98B 0.008664 0.930221 0.284779 0.038 Uiso calc 1 . .
H H98C 0.074841 0.838697 0.306776 0.038 Uiso calc 1 . .
O O98 -0.04221(6) 0.84926(4) 0.47838(3) 0.02704(11) Uani d 1 . .
N N99 -0.10846(6) 0.85392(4) 0.33387(3) 0.01883(9) Uani d 1 . .
C C99 -0.21966(8) 0.83914(6) 0.25620(5) 0.02841(14) Uani d 1 . .
H H99A -0.193276 0.792258 0.225408 0.043 Uiso calc 1 . .
H H99B -0.233445 0.889604 0.220932 0.043 Uiso calc 1 . .
H H99C -0.307232 0.825602 0.269909 0.043 Uiso calc 1 . .
O O99 1.23412(5) 1.01108(3) 0.92936(3) 0.02037(9) Uani d 1 . .
H H06 1.3078(14) 1.0356(8) 0.9237(8) 0.033(3) Uiso d 1 . .
H H07 1.1765(15) 1.0538(9) 0.9237(9) 0.039(3) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.01093(17) 0.01421(18) 0.0225(2) 0.00127(14) 0.00540(16) 0.00266(15)
C2 0.01156(19) 0.0146(2) 0.0158(2) 0.00106(15) 0.00391(16) 0.00067(16)
N2 0.01142(19) 0.0177(2) 0.0285(3) 0.00216(16) 0.00582(17) 0.00442(18)
C3 0.01208(19) 0.01273(19) 0.0148(2) 0.00120(15) 0.00318(15) 0.00130(15)
C4 0.01184(19) 0.01280(19) 0.01307(19) 0.00009(15) 0.00285(15) 0.00058(15)
N4 0.01292(18) 0.01354(18) 0.0221(2) -0.00014(15) 0.00446(16) 0.00403(16)
C4A 0.01060(18) 0.01223(18) 0.01442(19) 0.00021(14) 0.00292(15) 0.00092(15)
C5 0.01039(18) 0.01210(18) 0.01403(19) -0.00016(14) 0.00309(15) 0.00053(15)
C5A 0.01084(18) 0.01237(18) 0.0157(2) 0.00037(15) 0.00333(15) 0.00069(15)
C6 0.01133(19) 0.0143(2) 0.0155(2) 0.00046(15) 0.00311(16) 0.00048(16)
O1 0.01310(17) 0.01693(18) 0.0254(2) -0.00010(14) 0.00763(15) 0.00243(15)
C7 0.0139(2) 0.0144(2) 0.0213(2) 0.00266(16) 0.00530(18) 0.00277(17)
C8 0.0144(2) 0.0142(2) 0.0224(2) 0.00181(17) 0.00503(18) 0.00436(18)
C9 0.0133(2) 0.0129(2) 0.0266(3) 0.00028(16) 0.00501(19) 0.00304(18)
C9A 0.01132(19) 0.01308(19) 0.0190(2) 0.00082(15) 0.00398(16) 0.00187(16)
O10 0.01171(16) 0.01288(16) 0.0291(2) 0.00140(13) 0.00737(15) 0.00510(15)
C10A 0.01180(19) 0.01265(19) 0.0178(2) 0.00074(15) 0.00446(16) 0.00174(16)
C11 0.0130(2) 0.0159(2) 0.0198(2) 0.00068(16) 0.00297(17) 0.00216(17)
N3 0.0186(2) 0.0177(2) 0.0366(3) 0.00268(18) 0.0038(2) 0.0075(2)
C12 0.0241(3) 0.0267(3) 0.0200(3) 0.0026(2) 0.0046(2) 0.0068(2)
C13 0.0210(3) 0.0150(2) 0.0396(4) 0.0037(2) 0.0094(3) 0.0076(2)
C21 0.01090(18) 0.01291(19) 0.01364(19) -0.00027(15) 0.00269(15) 0.00041(15)
C22 0.01250(19) 0.0141(2) 0.01379(19) -0.00121(15) 0.00278(15) 0.00045(15)
C23 0.0142(2) 0.0144(2) 0.0151(2) -0.00214(16) 0.00256(16) 0.00023(16)
O2 0.0216(2) 0.01943(19) 0.01761(18) -0.00873(16) 0.00363(15) -0.00127(15)
C24 0.0180(2) 0.0169(2) 0.0136(2) -0.00189(18) 0.00167(17) -0.00018(17)
O3 0.0343(3) 0.0243(2) 0.01417(18) -0.0115(2) 0.00005(18) -0.00124(16)
C25 0.0201(2) 0.0185(2) 0.0137(2) -0.00243(19) 0.00417(18) 0.00106(17)
C26 0.0154(2) 0.0158(2) 0.0153(2) -0.00179(17) 0.00414(17) 0.00110(16)
C27 0.0242(3) 0.0197(2) 0.0215(3) -0.0072(2) 0.0078(2) -0.0002(2)
C97 0.0195(2) 0.0257(3) 0.0172(2) 0.0028(2) 0.0049(2) 0.0038(2)
C98 0.0200(3) 0.0277(3) 0.0303(3) -0.0008(2) 0.0100(2) 0.0045(2)
O98 0.0258(2) 0.0361(3) 0.0163(2) 0.0069(2) 0.00111(17) 0.00401(18)
N99 0.0165(2) 0.0236(2) 0.0159(2) -0.00074(17) 0.00382(16) 0.00215(17)
C99 0.0252(3) 0.0405(4) 0.0169(3) -0.0059(3) 0.0015(2) -0.0013(2)
O99 0.01655(19) 0.01737(19) 0.0278(2) -0.00084(15) 0.00723(17) -0.00182(16)
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
C10A N1 C2 . . 117.21(5) y
N1 C2 N2 . . 116.49(5) ?
N1 C2 C3 . . 120.95(5) ?
N2 C2 C3 . . 122.56(5) ?
C2 N2 H01 . . 117.6(8) ?
C2 N2 H02 . . 123.6(8) ?
H01 N2 H02 . . 118.6(11) ?
C2 C3 C11 . . 120.33(5) ?
C2 C3 C4 . . 119.98(5) ?
C11 C3 C4 . . 119.65(5) ?
N4 C4 C4A . . 120.95(5) ?
N4 C4 C3 . . 120.71(5) ?
C4A C4 C3 . . 118.32(5) ?
C4 N4 H03 . . 120.8(9) ?
C4 N4 H04 . . 121.4(9) ?
H03 N4 H04 . . 117.7(12) ?
C10A C4A C4 . . 115.27(5) ?
C10A C4A C5 . . 122.02(5) ?
C4 C4A C5 . . 122.69(5) ?
C5A C5 C4A . . 108.92(4) ?
C5A C5 C21 . . 110.17(4) ?
C4A C5 C21 . . 111.95(4) ?
C5A C5 H5 . . 108.6 ?
C4A C5 H5 . . 108.6 ?
C21 C5 H5 . . 108.6 ?
C9A C5A C6 . . 117.67(5) ?
C9A C5A C5 . . 123.19(5) ?
C6 C5A C5 . . 119.14(5) ?
O1 C6 C5A . . 120.61(5) ?
O1 C6 C7 . . 120.18(5) ?
C5A C6 C7 . . 119.19(5) ?
C6 C7 C8 . . 114.77(5) ?
C6 C7 H7A . . 108.6 ?
C8 C7 H7A . . 108.6 ?
C6 C7 H7B . . 108.6 ?
C8 C7 H7B . . 108.6 ?
H7A C7 H7B . . 107.6 ?
C13 C8 C7 . . 109.19(5) ?
C13 C8 C12 . . 108.77(6) ?
C7 C8 C12 . . 111.11(5) ?
C13 C8 C9 . . 110.06(5) ?
C7 C8 C9 . . 107.58(5) ?
C12 C8 C9 . . 110.12(5) ?
C9A C9 C8 . . 111.17(5) ?
C9A C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C9A C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C5A C9A O10 . . 122.79(5) ?
C5A C9A C9 . . 125.66(5) ?
O10 C9A C9 . . 111.55(5) ?
C9A O10 C10A . . 118.66(5) ?
N1 C10A C4A . . 128.24(5) ?
N1 C10A O10 . . 109.59(5) ?
C4A C10A O10 . . 122.17(5) y
N3 C11 C3 . . 179.08(6) ?
C8 C12 H12A . . 109.5 ?
C8 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C8 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C8 C13 H13A . . 109.5 ?
C8 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C8 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C26 C21 C22 . . 118.77(5) ?
C26 C21 C5 . . 120.55(5) ?
C22 C21 C5 . . 120.68(5) ?
C23 C22 C21 . . 120.81(5) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
O2 C23 C22 . . 124.42(5) ?
O2 C23 C24 . . 115.46(5) ?
C22 C23 C24 . . 120.12(5) ?
C23 O2 C27 . . 116.52(5) ?
O3 C24 C25 . . 118.31(5) ?
O3 C24 C23 . . 123.06(6) ?
C25 C24 C23 . . 118.61(5) ?
C24 O3 H05 . . 114.5(9) ?
C24 C25 C26 . . 121.20(5) ?
C24 C25 H25 . . 119.4 ?
C26 C25 H25 . . 119.4 ?
C21 C26 C25 . . 120.48(5) ?
C21 C26 H26 . . 119.8 ?
C25 C26 H26 . . 119.8 ?
O2 C27 H27A . . 109.5 ?
O2 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O2 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O98 C97 N99 . . 125.77(7) ?
O98 C97 H97 . . 117.1 ?
N99 C97 H97 . . 117.1 ?
N99 C98 H98A . . 109.5 ?
N99 C98 H98B . . 109.5 ?
H98A C98 H98B . . 109.5 ?
N99 C98 H98C . . 109.5 ?
H98A C98 H98C . . 109.5 ?
H98B C98 H98C . . 109.5 ?
C97 N99 C98 . . 121.91(6) ?
C97 N99 C99 . . 120.70(6) ?
C98 N99 C99 . . 117.39(6) ?
N99 C99 H99A . . 109.5 ?
N99 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
N99 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
H06 O99 H07 . . 100.5(12) ?
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
N1 C10A . 1.3324(7) y
N1 C2 . 1.3399(7) y
C2 N2 . 1.3529(8) ?
C2 C3 . 1.4160(8) ?
N2 H01 . 0.886(13) ?
N2 H02 . 0.885(13) ?
C3 C11 . 1.4183(8) ?
C3 C4 . 1.4204(8) ?
C4 N4 . 1.3476(7) ?
C4 C4A . 1.4154(7) ?
N4 H03 . 0.836(13) ?
N4 H04 . 0.863(13) ?
C4A C10A . 1.3779(8) ?
C4A C5 . 1.5146(7) ?
C5 C5A . 1.5101(7) ?
C5 C21 . 1.5308(8) ?
C5 H5 . 1.0000 ?
C5A C9A . 1.3484(8) y
C5A C6 . 1.4535(8) ?
C6 O1 . 1.2377(7) ?
C6 C7 . 1.5145(8) ?
C7 C8 . 1.5337(9) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C13 . 1.5313(9) ?
C8 C12 . 1.5345(10) ?
C8 C9 . 1.5349(8) ?
C9 C9A . 1.4925(8) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9A O10 . 1.3617(7) y
O10 C10A . 1.3783(7) y
C11 N3 . 1.1570(8) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C21 C26 . 1.3907(8) ?
C21 C22 . 1.4007(8) ?
C22 C23 . 1.3954(8) ?
C22 H22 . 0.9500 ?
C23 O2 . 1.3700(7) ?
C23 C24 . 1.4068(8) ?
O2 C27 . 1.4230(8) ?
C24 O3 . 1.3545(8) ?
C24 C25 . 1.3888(9) ?
O3 H05 . 0.879(14) ?
C25 C26 . 1.3941(8) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C97 O98 . 1.2359(8) ?
C97 N99 . 1.3326(9) ?
C97 H97 . 0.9500 ?
C98 N99 . 1.4503(9) ?
C98 H98A . 0.9800 ?
C98 H98B . 0.9800 ?
C98 H98C . 0.9800 ?
N99 C99 . 1.4538(9) ?
C99 H99A . 0.9800 ?
C99 H99B . 0.9800 ?
C99 H99C . 0.9800 ?
O99 H06 . 0.856(14) ?
O99 H07 . 0.877(14) ?
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
N2 H01 O1 1_455 0.886(13) 2.268(13) 3.1492(7) 173.6(11) yes
N2 H02 O98 . 0.885(13) 2.170(13) 2.9167(8) 141.8(11) yes
N4 H03 O98 1_655 0.836(13) 2.590(12) 3.2891(8) 142.0(11) yes
N4 H04 N3 3_676 0.863(13) 2.237(13) 3.0413(8) 154.9(12) yes
O3 H05 O99 . 0.879(14) 1.816(14) 2.6399(7) 155.2(12) yes
O99 H06 O1 2_756 0.856(14) 1.944(14) 2.7944(7) 172.0(13) yes
O99 H07 N1 2_656 0.877(14) 2.012(14) 2.8699(7) 165.5(13) yes
O99 H07 O10 2_656 0.877(14) 2.519(14) 3.2180(7) 137.2(11) yes
C22 H22 O98 1_655 0.95 2.39 3.3210(8) 166.7 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
C10A N1 C2 N2 . . . . 179.82(6) ?
C10A N1 C2 C3 . . . . -0.47(9) ?
N1 C2 C3 C11 . . . . 179.43(6) ?
N2 C2 C3 C11 . . . . -0.88(9) ?
N1 C2 C3 C4 . . . . 1.58(8) ?
N2 C2 C3 C4 . . . . -178.73(6) ?
C2 C3 C4 N4 . . . . 176.42(5) ?
C11 C3 C4 N4 . . . . -1.44(8) ?
C2 C3 C4 C4A . . . . -2.14(8) ?
C11 C3 C4 C4A . . . . 180.00(5) ?
N4 C4 C4A C10A . . . . -176.96(5) ?
C3 C4 C4A C10A . . . . 1.60(8) ?
N4 C4 C4A C5 . . . . 1.29(8) ?
C3 C4 C4A C5 . . . . 179.84(5) ?
C10A C4A C5 C5A . . . . 11.45(7) y
C4 C4A C5 C5A . . . . -166.67(5) ?
C10A C4A C5 C21 . . . . -110.63(6) ?
C4 C4A C5 C21 . . . . 71.24(6) ?
C4A C5 C5A C9A . . . . -14.61(7) y
C21 C5 C5A C9A . . . . 108.55(6) ?
C4A C5 C5A C6 . . . . 164.97(5) ?
C21 C5 C5A C6 . . . . -71.88(6) ?
C9A C5A C6 O1 . . . . 169.75(6) ?
C5 C5A C6 O1 . . . . -9.86(8) ?
C9A C5A C6 C7 . . . . -8.71(8) y
C5 C5A C6 C7 . . . . 171.68(5) ?
O1 C6 C7 C8 . . . . 160.51(6) ?
C5A C6 C7 C8 . . . . -21.02(8) y
C6 C7 C8 C13 . . . . 169.85(5) ?
C6 C7 C8 C12 . . . . -70.19(7) ?
C6 C7 C8 C9 . . . . 50.42(7) y
C13 C8 C9 C9A . . . . -170.71(6) ?
C7 C8 C9 C9A . . . . -51.84(7) y
C12 C8 C9 C9A . . . . 69.39(7) ?
C6 C5A C9A O10 . . . . -173.91(5) ?
C5 C5A C9A O10 . . . . 5.67(9) y
C6 C5A C9A C9 . . . . 5.77(9) y
C5 C5A C9A C9 . . . . -174.65(6) ?
C8 C9 C9A C5A . . . . 26.39(9) y
C8 C9 C9A O10 . . . . -153.90(5) ?
C5A C9A O10 C10A . . . . 8.25(9) y
C9 C9A O10 C10A . . . . -171.47(5) ?
C2 N1 C10A C4A . . . . -0.02(9) ?
C2 N1 C10A O10 . . . . -179.40(5) ?
C4 C4A C10A N1 . . . . -0.56(9) ?
C5 C4A C10A N1 . . . . -178.82(6) ?
C4 C4A C10A O10 . . . . 178.74(5) ?
C5 C4A C10A O10 . . . . 0.48(9) y
C9A O10 C10A N1 . . . . 168.16(5) ?
C9A O10 C10A C4A . . . . -11.26(9) y
C5A C5 C21 C26 . . . . -52.13(7) ?
C4A C5 C21 C26 . . . . 69.23(6) ?
C5A C5 C21 C22 . . . . 128.86(5) ?
C4A C5 C21 C22 . . . . -109.79(6) ?
C26 C21 C22 C23 . . . . -1.52(8) ?
C5 C21 C22 C23 . . . . 177.51(5) ?
C21 C22 C23 O2 . . . . -178.88(5) ?
C21 C22 C23 C24 . . . . 1.67(9) ?
C22 C23 O2 C27 . . . . -3.02(9) ?
C24 C23 O2 C27 . . . . 176.45(6) ?
O2 C23 C24 O3 . . . . -1.81(9) ?
C22 C23 C24 O3 . . . . 177.69(6) ?
O2 C23 C24 C25 . . . . 179.90(6) ?
C22 C23 C24 C25 . . . . -0.60(9) ?
O3 C24 C25 C26 . . . . -178.96(6) ?
C23 C24 C25 C26 . . . . -0.59(9) ?
C22 C21 C26 C25 . . . . 0.33(9) ?
C5 C21 C26 C25 . . . . -178.70(5) ?
C24 C25 C26 C21 . . . . 0.73(9) ?
O98 C97 N99 C98 . . . . -0.18(11) ?
O98 C97 N99 C99 . . . . 179.44(7) ?