#------------------------------------------------------------------------------
#$Date: 2024-05-23 04:50:14 +0300 (Thu, 23 May 2024) $
#$Revision: 292001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312520.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_2312520
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Commons, Christopher J.'
'Hudson, Timothy A.'
'Sanchez-Arlt, Robin'
_publ_section_title
;
 Supramolecular hydrogen-bonded networks formed from copper(II)
 carboxylate dimers.
;
_journal_coeditor_code           JX3083
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624004534
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C6 H13 N2 +, C7 H5 O3 -'
_chemical_formula_moiety         'C13 H18 N2 O3'
_chemical_formula_sum            'C13 H18 N2 O3'
_chemical_formula_weight         250.29
_chemical_name_systematic
;
1-Aza-4-azoniabicyclo[2.2.2]octane 4-hydroxybenzoate
;
_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
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.424(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3994(5)
_cell_length_b                   10.6592(3)
_cell_length_c                   16.9261(6)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      76.6800
_cell_measurement_theta_min      4.7850
_cell_volume                     2603.68(16)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11079
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.908
_diffrn_reflns_theta_min         4.809
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                3805
_reflns_number_total             5386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3083.cif
_cod_data_source_block           compound_12
_cod_original_cell_volume        2603.67(15)
_cod_database_code               2312520
_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   0.852
_shelx_estimated_absorpt_t_max   0.908
_shelx_hkl_file
;
   0   0  -2 164.228 64.7388   1
   0   0  -3 5.51402 96.9665   1
   0   0  -4 135754. 1273.01   1
   0   0  -5-10.1988 123.892   1
   0   0  -6 4304.30 316.784   1
   0   0  -7 34.1549 150.891   1
   0   0  -8 78867.5 1475.84   1
   0   0  -9 52.2929 173.770   1
   0   0 -10 10518.0 668.968   1
   0   0 -11-6.55278 157.307   1
   0   0 -12 14484.7 891.079   1
   0   0 -13-394.455 237.887   3
   0   0 -13 43.2571 219.635  11
   0   0 -13-51.2310 216.382   1
   0   0 -14-23.7700 174.265   3
   0   0 -14 269.511 347.575  11
   0   0 -15-519.956 258.995   3
   0   0 -15 80.5006 248.452  11
   0   0 -16 2190.23 429.956   3
   0   0 -16 3517.18 572.824  11
   0   0 -17 21.8457 194.742   3
   0   0 -17 42.4045 318.372  11
   0   0 -18 7883.06 698.897  11
   0   0 -18 8437.20 633.754   3
   0   0 -19-69.6671 193.667  11
   0   0 -19 137.092 136.417   3
   0  -1   0 24.5135 26.9174   2
   0  -1  -1 5556.88 177.523   1
   0  -1  -1 5404.11 150.082   2
   0  -1  -2 18736.9 378.890   1
   0  -1  -2 19391.6 370.735   2
   0  -1  -3 36395.9 610.764   1
   0   1  -3 35084.2 589.419   1
   0  -1  -3 35438.5 606.541   2
   0  -1  -4 8407.82 359.400   1
   0   1  -4 8618.77 345.179   1
   0  -1  -5 2284.80 230.174   1
   0   1  -5 2279.62 232.857   1
   0  -1  -6 18054.5 623.319   1
   0   1  -6 17280.5 594.866   1
   0  -1  -7 3769.61 344.805   1
   0   1  -7 3874.29 330.027   1
   0  -1  -8 8973.80 548.926   1
   0   1  -8 8595.62 514.786   1
   0  -1  -9 92307.9 1784.73   1
   0   1  -9 96481.5 1778.18   1
   0  -1 -10 12299.1 730.060   1
   0   1 -10 13236.4 748.283   1
   0   1 -11 4065.78 451.337   1
   0  -1 -11 3810.10 458.907   1
   0  -1 -12 7124.89 734.007  11
   0  -1 -12 6624.81 617.027   1
   0  -1 -13-236.752 202.573   3
   0   1 -13-27.8370 87.2279  11
   0  -1 -13 234.963 304.567  11
   0  -1 -14 3908.68 549.278   3
   0   1 -14 2649.88 479.094   3
   0  -1 -14 3122.49 573.604  11
   0   1 -14 3006.88 531.124  11
   0  -1 -15 356.250 249.343   3
   0   1 -15-93.7300 169.704   3
   0   1 -15 89.0893 293.322  11
   0  -1 -15 13.4321 337.453  11
   0  -1 -16 1297.59 328.343   3
   0   1 -16 1292.28 336.252   3
   0   1 -16 1339.97 394.261  11
   0  -1 -16 1467.63 472.968  11
   0   1 -17 852.929 316.783   3
   0  -1 -17 633.025 260.576   3
   0   1 -17 906.510 315.071  11
   0  -1 -17 356.840 331.661  11
   0  -1 -18 10058.6 793.053  11
   0   1 -18 9777.25 705.605  11
   0   1 -18 9481.93 674.370   3
   0  -1 -18 8915.04 628.216   3
   0   1 -19 245.514 129.040  11
   0  -1 -19 289.377 241.547  11
   0   1 -19 509.203 190.036   3
   0  -1 -19 413.334 138.475   3
   0  -2  -1 347732. 1393.56   2
   0  -2  -2 199664. 1242.26   2
   0  -2  -2 199532. 1470.45   1
   0  -2  -3 3444.67 219.690   2
   0  -2  -3 3797.48 257.751   1
   0  -2  -4-23.4768 142.803   1
   0  -2  -4 114.217 115.524   2
   0  -2  -5-37.8466 154.322   1
   0  -2  -6 22145.3 726.848   1
   0  -2  -7 7507.28 480.975   1
   0  -2  -8 83318.0 1624.50   1
   0  -2  -9 9626.67 623.951   1
   0  -2 -10 14854.2 826.927   1
   0  -2 -11 14955.0 886.556   1
   0  -2 -12 6245.64 627.856   3
   0  -2 -12 6300.92 617.940   1
   0  -2 -12 5798.91 704.177  11
   0   2 -12 4599.21 626.804  11
   0  -2 -13 38237.7 1559.88   3
   0   2 -13 33887.7 1575.70  11
   0  -2 -13 36520.3 1750.50  11
   0  -2 -13 38773.0 1543.86   1
   0  -2 -14 539.553 360.868  11
   0   2 -14 589.660 302.194  11
   0  -2 -14 786.311 270.409   3
   0  -2 -15-6.69076 327.093  11
   0   2 -15 24.3383 228.025  11
   0  -2 -15 112.732 266.313   3
   0   2 -15-29.3415 288.665   3
   0  -2 -16-554.291 424.357  11
   0   2 -16 328.305 243.111  11
   0  -2 -16-502.936 307.339   3
   0   2 -16-62.8032 162.814   3
   0   2 -17 183.929 165.197  11
   0  -2 -17 144.573 343.307  11
   0   2 -17 290.910 195.913   3
   0  -2 -17 450.971 246.103   3
   0  -2 -18 108.435 242.025  11
   0   2 -18-31.2482 201.176   3
   0  -2 -18 199.848 98.3379   3
   0   2 -19 442.865 165.681   3
   0  -2 -19 316.201 232.915  11
   0  -3   0 0.80128 66.6907   2
   0  -3  -1 69419.5 741.239   2
   0  -3   1 69770.6 780.881   2
   0  -3  -2 7983.43 285.732   2
   0  -3  -2 8193.81 374.793   1
   0  -3  -3 33710.5 647.120   2
   0  -3  -3 34343.1 788.733   1
   0  -3  -4 81815.2 1122.14   2
   0  -3  -4 81820.0 1275.69   1
   0  -3  -5 48777.3 1067.35   1
   0  -3  -6 30495.1 911.483   1
   0  -3  -7 4837.93 424.504   1
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   0  -3  -9 63944.6 1623.19   1
   0  -3 -10 190.789 201.064   1
   0  -3 -11 17445.4 989.283   1
   0  -3 -12 3831.16 522.623   3
   0  -3 -12 3433.13 508.814   1
   0  -3 -12 2755.17 574.679  11
   0  -3 -13 23278.9 1411.83  11
   0  -3 -13 24730.0 1247.31   3
   0  -3 -14 16574.8 1221.25  11
   0  -3 -14 15764.6 1023.41   3
   0  -3 -15 1579.34 490.428  11
   0  -3 -15 1334.99 324.019   3
   0  -3 -16-42.3005 260.733  11
   0   3 -16-24.7221 292.790   3
   0  -3 -16 188.078 229.092   3
   0  -3 -17-9.85295 298.830  11
   0   3 -17 41.3003 220.531   3
   0  -3 -17 202.851 136.401   3
   0  -3 -18 2628.18 416.053  11
   0   3 -18 2623.21 371.432   3
   0  -3 -19 639.487 189.869  11
   0   3 -19 528.438 150.131   3
   0  -4   0 46872.8 678.411   2
   0  -4  -1 138703. 1158.16   2
   0  -4   1 138453. 1215.87   2
   0  -4   2 39221.1 732.671   2
   0  -4  -2 40304.7 664.250   2
   0  -4  -3 81533.2 1043.57   2
   0  -4  -3 82324.0 1365.74   1
   0  -4  -4 2675.37 227.671   2
   0  -4  -4 2722.01 307.526   1
   0  -4  -5 1061.61 242.026   1
   0  -4  -6 3932.89 381.247   1
   0  -4  -7 10538.0 646.276   1
   0  -4  -8 496.069 209.077   1
   0  -4  -9 3708.94 443.623   1
   0  -4 -10 1510.08 347.700   1
   0  -4 -11 5054.46 590.888   1
   0  -4 -11 4854.60 566.211   3
   0  -4  11 5387.37 631.369  10
   0  -4 -11 5823.70 704.039  11
   0  -4  12 98.0606 265.445  10
   0  -4 -12 102.398 183.000   3
   0  -4 -12-126.479 205.440   1
   0  -4 -12 250.704 296.410  11
   0  -4 -13 13506.5 955.481   3
   0  -4  13 14666.1 996.361  10
   0  -4 -13 13010.2 1062.24  11
   0  -4 -14 668.227 272.548   3
   0  -4 -14 1065.80 385.294  11
   0  -4 -15-10.1043 237.416   3
   0  -4 -15 198.336 225.885  11
   0  -4 -16 5319.08 533.355   3
   0   4 -16 4192.41 567.777   3
   0  -4 -16 4755.86 613.123  11
   0   4 -17 130.019 226.267   3
   0  -4 -17 226.187 293.997  11
   0   4 -18 61.1277 139.839   3
   0  -4 -18 394.377 188.379  11
   0   4 -19 2122.14 213.337   3
   0  -4 -19 1481.90 221.670  11
   0  -5   0-2.45242 56.8993   2
   0  -5  -1 284.747 56.8945   2
   0  -5   1 56.3497 73.5878   2
   0  -5  -2 125346. 1828.30   1
   0  -5   2 127991. 1379.00   2
   0  -5  -3 45060.8 1145.82   1
   0  -5   3 45198.4 905.768   2
   0  -5  -4 121839. 1956.55   1
   0  -5  -5 397.998 195.328   1
   0  -5  -6 21281.0 917.778   1
   0  -5  -7 1935.00 339.065   1
   0  -5  -8 1470.65 316.072   1
   0  -5  -9 6871.86 615.234   1
   0  -5 -10 17135.7 1005.00   1
   0  -5 -10 15599.0 953.218   3
   0  -5  10 16101.8 1096.18  10
   0  -5 -11-329.910 281.640  11
   0  -5 -11 64.6222 118.405   3
   0  -5 -11 438.401 218.887   1
   0  -5  11 8.77298 204.021  10
   0  -5 -12 3345.09 549.031  11
   0  -5  12 2846.92 516.911  10
   0  -5 -12 3527.84 496.459   3
   0  -5  13 12024.8 956.628  10
   0  -5 -13 11108.0 941.563  11
   0  -5 -13 11967.1 872.816   3
   0  -5 -14 1081.18 336.651  11
   0  -5  14 1330.57 333.772  10
   0  -5 -15 10361.5 848.002  11
   0  -5 -16 291.197 277.516  11
   0  -5 -16 20.7085 147.332   4
   0  -5 -17 2323.52 338.952  11
   0   5 -17 1670.48 327.434   3
   0  -5 -18 385.411 145.869  11
   0   5 -18 372.373 130.032   3
   0  -6  -1 5095.10 446.751   1
   0  -6  -2 6708.07 505.428   1
   0  -6  -3 62050.9 1509.32   1
   0  -6  -4 1356.29 270.674   1
   0  -6  -5 21993.7 976.700   1
   0  -6  -6 85248.4 1964.26   1
   0  -6  -7 5131.31 533.415   1
   0  -6  -8 15255.9 938.292   1
   0  -6   9 7269.23 776.444  10
   0  -6  -9 7736.44 690.248   1
   0  -6  10 934.101 286.534  10
   0  -6 -10 616.321 270.198   1
   0  -6  11 739.275 302.997  10
   0  -6  12 902.442 365.652  10
   0  -6 -13-526.591 302.491  11
   0  -6  13-70.0127 240.236  10
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   0   6 -17 290.772 152.329   3
   0  -7   0 48.7745 174.538   1
   0  -7  -1 989.988 279.483   1
   0  -7  -2 16395.1 866.671   1
   0  -7  -3 345.843 205.576   1
   0  -7  -4 4944.14 512.329   1
   0  -7  -5 20224.1 1031.43   1
   0  -7  -6 24833.2 1167.86   1
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   0  -7  -7 14515.3 939.203   1
   0  -7   7 13902.1 1038.91  10
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   0  -7  -8 5585.81 598.020   1
   0  -7   8 5567.66 696.362  10
   0  -7  -9 28642.3 1290.06   4
   0  -7   9 31059.4 1572.02  10
   0  -7 -10 17039.1 1008.02   4
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   0  -7  13 655.904 303.400  10
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   0  -7 -15 1119.63 190.494   4
   0   7 -16-44.9497 169.772   3
   0   7 -17 495.766 112.733   3
   0  -8   0 161.434 178.365   1
   0  -8  -1 13324.3 856.214   1
   0  -8   1 11450.8 790.214   1
   0  -8  -2 4774.45 522.347   1
   0  -8   2 4605.81 521.006   1
   0  -8   2 4149.50 523.708   4
   0  -8  -2 5318.57 561.763   4
   0  -8  -3-30.4862 133.048   4
   0  -8  -3 103.521 173.289   1
   0  -8  -4 6069.80 595.751   4
   0  -8   4 5865.19 609.627  10
   0  -8  -4 5514.00 602.373   1
   0  -8  -5 5312.04 566.474   4
   0  -8   5 4300.49 594.638  10
   0  -8  -5 4293.55 519.288   1
   0  -8  -6 7622.02 702.106   1
   0  -8   6 7295.01 745.232  10
   0  -8  -6 8365.96 716.135   4
   0  -8  -7 2740.45 442.695   4
   0  -8   7 2569.61 491.808  10
   0  -8   8 35122.4 1650.00  10
   0  -8  -8 33343.5 1422.64   4
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   0  -8  -9 15966.9 986.634   4
   0  -8 -10 85.8657 200.469   4
   0  -8  10 41.9283 338.993  10
   0  -8 -10 194.430 180.620   7
   0  -8  11 13099.6 1021.05  10
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   0  -8 -12 12625.7 759.260   4
   0  -8  13 10695.5 821.782  10
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   3   1  -6 509.259 111.021   1
   3  -1  -6 578.937 143.737   1
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   3  -2 -13 378.403 224.751   3
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   3  -2 -11 73.8625 200.675   1
   3  -2 -10 200.741 163.036   1
   3  -2  -9 2464.69 315.638   1
   3  -2  -8 18460.9 801.261   2
   3  -2  -8 17919.2 704.102   1
   3  -2  -7 14943.4 667.482   2
   3  -2  -7 15137.8 597.927   1
   3  -2  -6 43737.4 1028.97   2
   3  -2  -6 42434.3 920.888   1
   3  -2  -5 3857.79 327.285   2
   3  -2  -5 3507.55 276.265   1
   3  -2  -4 25.5806 113.370   1
   3  -2  -4-9.56601 162.637   2
   3   2  -3 2246.05 157.076   2
   3  -2  -3 2366.71 205.076   1
   3  -2  -3 2235.95 247.345   2
   3  -2  -2 232.665 146.816   2
   3   2  -2 227.128 56.7713   2
   3   2  -1 1794.95 88.1749   2
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   3  -2  -1 1681.11 206.093   2
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   3   2   0 3846.21 136.588   2
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   3  -3 -19 149.603 248.861  11
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   3  -3 -18 1915.51 358.060   3
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   3  -3 -10 28092.9 1078.71   1
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   3  -3  -8 10749.6 650.604   2
   3  -3  -8 9684.21 587.262   1
   3  -3  -7 277.455 191.536   2
   3  -3  -7 306.634 190.056   1
   3  -3  -6 10403.0 540.547   2
   3  -3  -6 9742.34 507.825   1
   3  -3  -5 10618.3 526.080   2
   3  -3  -5 10650.5 502.433   1
   3  -3  -4 1676.68 234.487   2
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   3  -3  -3 1568.25 229.420   2
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   4   0  -6 328590. 2005.58   1
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   4  -1  -9 44310.7 1083.49   1
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   4  -1  -8 4201.49 323.756   1
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   4   1  -7 7482.44 334.202   1
   4  -1  -7 7324.09 379.341   1
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   4   1  -7 7521.39 450.521   2
   4   1  -6 96383.8 999.837   1
   4  -1  -6 95886.5 1191.39   1
   4   1  -6 92822.2 1389.93   2
   4  -1  -6 94805.0 1495.02   2
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   4  -1  -5 67207.6 903.063   1
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   4   1  -4 45044.9 804.969   2
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   4   1  -3 30062.1 608.639   2
   4   1  -2 84.9399 90.3119   2
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   4   1  -1 28.6962 85.5669   2
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   4   1   0 16.1175 82.3270   2
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   4   2 -15 13763.5 1073.73  11
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   4   2 -14 7394.76 758.869  11
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   4  -2 -12 23461.7 1055.16   1
   4  -2 -11 961.910 260.780   1
   4  -2 -10 8609.17 579.122   1
   4  -2  -9 38931.0 1085.51   1
   4  -2  -9 41680.5 1284.49   2
   4  -2  -8 51132.0 1149.73   1
   4  -2  -8 48811.5 1302.03   2
   4  -2  -7 153303. 1829.36   1
   4  -2  -7 150317. 2103.18   2
   4  -2  -6 224368. 2040.18   1
   4  -2  -6 212393. 2368.51   2
   4  -2  -5 304227. 2226.44   1
   4  -2  -5 302717. 2660.77   2
   4  -2  -4 8435.24 460.771   2
   4  -2  -4 7884.77 357.640   1
   4   2  -4 8368.41 333.850   2
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   4   2  -3 1765.55 151.615   2
   4  -2  -3 1990.86 266.575   2
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   4   2  -2 94034.7 843.348   2
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   4   2  -1 40886.1 558.214   2
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   4   2   0 38014.4 549.792   2
   4  -2   0 37967.1 864.305   2
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   4  -3 -20 332.192 164.988  11
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   4  -3 -19-137.296 244.398  11
   4  -3 -18-13.6049 189.530   3
   4   3 -18 70.0388 187.644   3
   4  -3 -18-124.083 304.497  11
   4  -3 -17 1488.34 382.047   3
   4   3 -17 1513.60 371.238   3
   4   3 -17 1332.51 269.492  11
   4  -3 -17 1702.93 493.922  11
   4  -3 -16 1089.93 354.663   3
   4   3 -16 964.793 322.977   3
   4   3 -16 1260.78 339.153  11
   4  -3 -16 834.857 370.197  11
   4  -3 -15 1463.85 362.247   3
   4   3 -15 1549.70 376.814   3
   4  -3 -15 1272.14 463.729  11
   4   3 -15 1370.49 376.872  11
   4  -3 -14 3819.26 605.808  11
   4   3 -14 4186.90 520.791  11
   4  -3 -14 3806.04 564.400   3
   4   3 -13 538.663 209.023  11
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   4  -3 -13 37.2288 246.484   3
   4  -3 -12 2208.14 389.157   1
   4  -3 -12 2236.93 390.282   3
   4  -3 -11 85.2667 211.807   1
   4  -3 -10 37357.8 1214.57   1
   4  -3 -10 39333.4 1362.19   2
   4  -3  -9 5034.19 458.094   1
   4  -3  -9 5303.82 515.356   2
   4  -3  -8 688.252 197.444   1
   4  -3  -8 769.224 236.509   2
   4  -3  -7 121115. 1796.51   1
   4  -3  -7 119825. 1963.49   2
   4  -3  -6 9223.63 495.338   1
   4  -3  -6 9597.66 560.852   2
   4  -3  -5 2188.40 258.591   1
   4  -3  -5 2175.19 296.633   2
   4  -3  -4 150954. 1745.83   1
   4  -3  -4 148600. 1923.04   2
   4  -3  -3 1080.35 238.907   2
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   4  -3  -2 46402.6 1023.95   2
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   4  -3  -1 819.114 216.845   2
   4  -3   0 143091. 1796.71   2
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   4   3   1 30669.8 427.888   2
   4  -3   1 30916.7 890.304   2
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   4  -3  10 1003.17 272.865  10
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   4  -4 -20 288.707 100.369  11
   4  -4 -20 192.921 65.2358   4
   4  -4 -19 6433.81 527.733  11
   4   4 -19 5886.35 446.339   3
   4   4 -18 105.951 162.615   3
   4  -4 -18-161.143 196.876  11
   4  -4 -17 5236.16 624.344  11
   4  -4 -17 5909.82 617.668   3
   4   4 -17 4054.58 494.035   3
   4  -4 -16 300.411 341.184  11
   4   4 -16 640.450 289.972   3
   4  -4 -16 249.050 277.041   3
   4  -4 -15 5263.16 632.824   3
   4  -4 -15 5323.24 692.928  11
   4  -4 -14 6571.61 706.348   3
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   4  -4 -14 6515.56 755.668  11
   4  -4 -13 5229.92 586.895   3
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   4  -4 -13 4731.71 693.871  11
   4  -4 -12 1637.14 348.119   3
   4  -4 -12 707.237 289.168  11
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   4  -4 -12 1405.60 322.708   1
   4  -4 -11 1865.32 344.847   1
   4  -4 -10 15660.2 897.630   2
   4  -4 -10 13558.6 815.624   1
   4  -4  -9 13441.2 806.977   2
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   4 -10   6 1020.02 295.076  10
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   4 -10   9 43.2541 182.154  10
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   6   1 -17 12945.6 1051.78  11
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   6   1  -9 11945.0 683.128   2
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   6  -1  -8 136524. 2192.86   2
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   6  -1  -6 72772.9 973.446   1
   6  -1  -6 71775.2 1453.89   2
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   6  -1  -5 87722.1 1544.61   2
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   6   1  -4 381737. 2738.65   2
   6  -1  -4 389057. 3133.49   2
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   6  -2 -15 9432.26 825.061   3
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   6  -2 -11 32409.7 1337.33   2
   6  -2 -11 34116.2 1095.63   1
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   6  -2  -9 46674.2 1421.60   2
   6  -2  -9 46202.8 1128.58   1
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   6   2  -7 49373.9 1135.21   2
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   6   2  -6 21928.3 699.922   2
   6  -2  -6 20919.2 852.400   2
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   6   2  -5 20026.2 625.754   2
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   6  -2  -5 21127.4 837.585   2
   6   2  -4 53405.9 939.449   2
   6  -2  -4 53421.8 1265.76   2
   6   2  -3 20148.9 554.340   2
   6  -2  -3 19323.6 765.765   2
   6   2  -2 29069.3 659.516   2
   6  -2  -2 28639.5 910.565   2
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   6  -2  -1 488.399 240.427   2
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   6  -2   0 20516.9 801.852   2
   6   2   0 21906.0 589.581   2
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   6   2   1 39956.8 834.519   2
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   6  -2   2 7284.03 546.322   2
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   6  -3 -17-386.557 356.880  11
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   6   3 -17 48.6284 168.226   3
   6  -3 -16-67.2453 200.044   3
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   6   3 -15 355.939 210.098   3
   6  -3 -15-3.34633 430.635  11
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   6  -3 -14 1825.24 387.234   3
   6  -3 -13 1664.82 396.189   3
   6  -3 -12 16535.2 876.827   1
   6  -3 -12 15910.9 988.879   3
   6  -3 -11 11685.5 836.138   2
   6  -3 -11 11121.9 700.078   1
   6  -3 -10 1180.87 249.195   1
   6  -3 -10 1071.77 312.339   2
   6  -3  -9 2991.26 342.914   1
   6  -3  -9 2472.28 380.498   2
   6  -3  -8 36896.2 1256.86   2
   6  -3  -8 36128.1 1057.28   1
   6  -3  -7 41841.5 1307.54   2
   6  -3  -7 41057.5 1064.54   1
   6  -3  -6 793.690 168.933   1
   6  -3  -6 680.097 232.414   2
   6  -3  -5 51482.0 1099.33   1
   6  -3  -5 52370.8 1360.12   2
   6  -3  -4 3401.80 297.545   1
   6  -3  -4 3902.52 406.056   2
   6  -3  -3 132172. 2052.10   2
   6  -3  -2 8744.95 561.359   2
   6  -3  -1 1838.13 302.907   2
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   6  -3   0 7178.25 528.001   2
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   6  -3   1 55932.7 1391.36   2
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   6  -3   2 12415.3 708.836   2
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   6  -4 -14 1469.49 383.342   3
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   6  -4 -12 6481.52 631.633   1
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   6  -4 -12 8025.16 721.933   3
   6  -4 -11 10502.3 832.727   2
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   6  -4 -11 11832.3 847.691   3
   6  -4 -10 184.947 212.617   2
   6  -4 -10 184.137 173.124   1
   6  -4  -9 25401.3 1147.38   2
   6  -4  -9 25101.5 1006.12   1
   6  -4  -8 15512.8 865.968   2
   6  -4  -8 16639.8 795.684   1
   6  -4  -7 25360.8 1061.99   2
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   6  -4  -6 24152.6 1005.12   2
   6  -4  -6 23075.5 862.236   1
   6  -4  -5 32945.8 1136.12   2
   6  -4  -5 32442.9 989.242   1
   6  -4  -4 4397.75 460.011   2
   6  -4  -4 4787.80 393.716   1
   6  -4  -3 86780.2 1791.79   2
   6  -4  -2 36755.7 1166.56   2
   6  -4  -1 141247. 2251.70   2
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   6  -4   2 68989.0 1690.70   2
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   6  -4   3 8165.63 644.714   2
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   6  -4   4 14024.3 863.402   2
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   6  -4   6 58529.2 1868.29   2
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   6  -4   7 21794.9 1229.46   2
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   6  -4  10 187.838 230.696  10
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   6  -4  11 3904.24 538.552  10
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   6  -4  12 2586.33 395.701  10
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   6  -5 -19-166.232 119.320  11
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   6  -5 -18 1285.21 262.303  11
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   6  -5 -17 3608.64 500.540  11
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   6   5 -15 71.8311 193.229   3
   6  -5 -15-554.515 344.714  11
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   6  -5 -14 834.309 341.696  11
   6  -5 -13 15055.3 1058.02  11
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   6  -5 -11 2056.47 358.532   1
   6  -5 -11 1629.37 380.682   2
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   6  -5 -10 45146.5 1506.99   1
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   6  -5 -10 48102.4 1696.51   2
   6  -5  -9 1531.78 316.211   1
   6  -5  -9 1021.42 285.478   2
   6  -5  -8 1987.26 328.547   1
   6  -5  -8 1683.10 319.461   2
   6  -5  -7 2696.60 378.172   1
   6  -5  -7 2597.56 397.296   2
   6  -5  -6 7447.69 616.955   2
   6  -5  -6 7732.86 570.780   1
   6  -5  -5 660.484 218.078   2
   6  -5  -5 615.125 222.123   1
   6  -5  -4 44979.3 1393.98   2
   6  -5  -4 45294.2 1289.91   1
   6  -5  -3 6283.92 547.899   2
   6  -5  -2 2965.77 388.288   2
   6  -5  -1 822.108 258.118   2
   6  -5   0 326.475 205.479   2
   6  -5   1 8.47234 186.291   2
   6  -5   2 47.5352 202.699   2
   6  -5   3 42690.1 1474.93   2
   6  -5   4 103.147 140.831   2
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   6  -5   5 10389.0 798.605   2
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   6  -5   6 373.778 213.249   2
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   6  -5   7 15332.2 1036.38   2
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   6  -5   9 17641.4 1175.76  10
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   6  -5  10 321.197 238.296  10
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   6  -5  11 17126.4 1064.39  10
   6  -5  12 635.154 189.082  10
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   6  -5  13 4182.62 427.884  10
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   6  -6 -19 278.906 90.4887   4
   6  -6 -18 4499.20 382.103   4
   6  -6 -17 33.7869 191.863   4
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   6  -6 -10 3034.52 468.998   1
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   6  -6 -10 3182.11 432.842   2
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   6  -6  -9 818.968 310.553   1
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   6  -6  -9 507.272 174.633   2
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   6  -6  -8 5386.56 563.791   2
   6  -6  -8 5544.47 579.639   1
  -6  -6   8 5832.81 657.924  10
  -6  -6   8 5081.58 643.038   5
   6  -6  -7 77300.1 1994.99   2
   6  -6  -7 74924.5 1948.30   1
   6  -6  -6 13369.9 845.893   2
   6  -6  -6 13178.6 827.335   1
   6  -6  -5 401.466 194.225   1
   6  -6  -5 302.192 165.336   2
   6  -6  -4 474.233 189.900   2
   6  -6  -4 451.248 214.037   1
   6  -6  -3 1371.11 303.735   2
   6  -6  -3 1190.09 279.907   1
   6  -6  -2 29.2927 195.713   2
   6  -6  -1 10284.0 727.298   2
   6  -6   0 44935.3 1504.04   2
   6  -6   1 24.3845 173.149   2
   6  -6   2 1029.74 258.496   2
   6  -6   3 81.4358 172.359   2
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   6  -6   4 11421.3 860.862   2
   6  -6   5 634.935 267.767   2
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  -6  -6  -5 580.083 337.861   7
  -6  -6  -6 11837.5 1145.73   8
  -6  -6  -6 11082.4 1020.61   7
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   7   2  -7 11278.4 571.242   2
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   7  -2  -7 11720.8 487.334   1
   7  -2  -6 3149.20 398.831   2
   7   2  -6 3270.17 292.063   2
   7  -2  -6 3038.44 252.052   1
   7  -2  -5 1323.23 316.042   2
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   7  -3   7 8297.23 767.333   2
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   7  -4 -12 10249.8 865.066   2
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   7  -4  -9 5176.49 550.399   2
   7  -4  -8 12047.8 693.662   1
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   7  -4  -5 10453.5 705.293   2
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   7  -5  -9 7795.38 677.220   2
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   7  -5  -8 382.390 187.130   2
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   7  -7  -3 1223.84 310.366   1
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   7  -7  -2 312.725 240.974   1
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   7  -7   6 389.600 303.969  10
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   7  -7   7 229.226 269.560  10
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   7  -8 -15 2666.29 331.851   4
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   7  -8 -13 10194.0 713.680   4
   7  -8 -12 521.099 281.752   4
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   7  -8 -11 1773.56 356.630   4
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   7  -8 -10 311.700 252.491   4
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   7  -8  -9 2842.48 469.655   4
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   7  -8  -8 2029.60 425.034   4
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   7  -8  -7 2092.05 362.428   4
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   7  -8  -6 209.265 162.233   4
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   7  -8  -5 15525.2 948.715   4
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   7  -8  -4 4727.78 516.607   4
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   7  -8  -3 7808.42 676.030   4
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   7  -8   3 2091.49 467.110  10
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   7  -8   4 27.8319 289.541  10
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   7  -8   5 1263.81 381.832  10
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   7  -8   6 111.015 271.088  10
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   7  -8   7 115.206 281.843  10
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   7  -8   8-274.405 269.026  10
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   7  -9 -14 65.4703 134.165   4
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   7  -9 -13 47.0897 163.916   4
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   7  -9 -12 238.417 235.841   4
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   7  -9 -11 2435.87 379.256   4
   7  -9 -10 718.098 250.235   4
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   7  -9  -9 2456.79 396.614   4
  -7  -9   9 2302.30 496.059   5
   7  -9  -8 42.7500 193.576   4
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   8  -4  -7 33986.8 1354.77   2
   8  -4  -6 111.320 122.324   1
   8  -4  -6-10.8190 167.339   2
   8  -4  -5 26682.5 933.832   1
   8  -4  -5 25689.9 1153.91   2
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 -17  -2  -2-90.2343 94.2031   8
 -17   2  -2-34.2364 83.8223   8
 -17   3  15 1944.67 193.359   9
 -17   3  14 3202.34 296.904   9
 -17  -3  14 2035.15 228.868   6
 -17   3  13 90.9026 133.713   9
 -17   3  12 5215.56 452.110   9
 -17   3  11 20.6162 192.213   9
 -17   3  10 279.476 215.764   9
 -17   3   9 1845.70 313.570   9
 -17   3   8 107.914 158.608   8
 -17   3   8 170.122 218.244   9
 -17   3   7 9971.12 614.006   8
 -17   3   7 10297.6 677.707   9
 -17  -3   7 9375.73 567.727   9
 -17   3   6 814.712 205.452   8
 -17   3   6 369.362 232.850   9
 -17  -3   6 942.229 195.843   9
 -17   3   5 1146.24 255.014   8
 -17   3   5 898.028 289.148   9
 -17  -3   5 1435.29 262.510   9
 -17   3   4 10244.1 658.862   8
 -17  -3   4 9295.92 596.567   9
 -17   3   4 10205.7 641.270   9
 -17   3   3 5140.46 490.060   8
 -17  -3   3 4923.84 414.990   9
 -17   3   3 5205.00 451.381   9
 -17   3   2 343.999 183.333   9
 -17   3   2 931.623 250.079   8
 -17   3   1 120.703 143.695   8
 -17   3   1 727.459 145.952   9
 -17   3   0 6605.03 455.867   8
 -17   3  -1 8.20167 110.637   8
 -17   3  -2 1127.80 158.682   8
 -17   4  14 870.260 140.979   9
 -17   4  13 7968.03 433.383   9
 -17   4  12 879.920 193.417   9
 -17   4  11-152.669 135.555   9
 -17   4  10 1069.97 231.242   9
 -17   4   9-122.297 117.339   8
 -17   4   9-83.5510 172.355   9
 -17   4   8-86.7988 77.6808   8
 -17   4   8 84.7199 169.095   9
 -17   4   7 6009.56 484.756   8
 -17   4   7 5770.09 464.511   9
 -17   4   6 8471.00 568.468   8
 -17   4   6 9360.68 571.179   9
 -17   4   5 14041.6 711.140   8
 -17   4   5 14956.3 694.468   9
 -17   4   4 1982.11 295.315   8
 -17   4   4 1663.85 254.810   9
 -17   4   3 8252.12 535.816   8
 -17   4   3 7340.64 449.860   9
 -17   4   2 41.5725 133.311   8
 -17   4   2-64.4478 79.0507   9
 -17   4   1 277.015 134.630   8
 -17   4   0 1816.11 224.814   8
 -17   4  -1 103.072 90.7280   8
 -17   5  12 7277.32 374.519   9
 -17   5  11 87.9331 95.0206   9
 -17   5  10 32.2515 111.823   9
 -17   5   9 2347.67 249.014   8
 -17   5   9 2912.57 288.659   9
 -17   5   8-390.629 160.189   8
 -17   5   8-28.7064 124.924   9
 -17   5   7-634.494 197.063   8
 -17   5   7 24.8290 76.1707   9
 -17   5   6 1079.36 230.048   8
 -17   5   6 974.752 169.647   9
 -17   5   5 44.5310 118.749   8
 -17   5   5 26.2436 76.7584   9
 -17   5   4 1377.91 239.703   8
 -17   5   3 399.438 138.283   8
 -17   5   2 269.786 136.830   8
 -17   5   1 1137.27 172.153   8
 -17   6   8 3086.19 267.411   8
 -17   6   7 4462.09 316.508   8
 -17   6   6 1439.89 189.607   8
 -17   6   5 1029.43 166.322   8
 -17   6   4 578.202 141.355   8
 -17   6   3-243.986 108.978   8
 -18   0  13 258.956 90.0550   9
 -18   0  12 691.343 133.753   9
 -18   0  11-140.294 111.136   9
 -18   0  10-119.792 139.306   9
 -18   0   9 42.0816 126.889   9
 -18   0   8 326.885 136.499   9
 -18   0   7-44.0621 185.654   9
 -18   0   6 480.179 198.590   9
 -18   0   5-321.225 173.972   9
 -18   0   4 114.126 199.533   9
 -18   0   3 131.819 103.690   8
 -18   0   3-109.669 182.535   9
 -18   0   2 2063.22 237.858   8
 -18   0   2 1501.92 281.051   9
 -18   0   1-40.3251 71.4512   8
 -18   0   0 483.915 120.514   8
 -18   1  13 31.3332 41.9297   9
 -18   1  12 495.366 111.916   9
 -18   1  11 500.103 144.190   9
 -18  -1  11 379.394 119.098   9
 -18   1  10 80.9488 111.123   9
 -18  -1  10-111.909 56.9328   9
 -18   1   9 57.9675 139.717   9
 -18  -1   9 309.917 125.195   9
 -18   1   8 634.680 247.558   9
 -18  -1   8 1196.56 231.204   9
 -18  -1   7 26.2312 134.161   9
 -18   1   7 116.980 196.237   9
 -18  -1   6 411.826 115.889   9
 -18   1   6 30.7719 222.347   9
 -18  -1   5 332.373 136.198   9
 -18   1   5 293.002 161.089   9
 -18   1   4-34.6384 206.517   9
 -18   1   4-71.9054 107.717   8
 -18  -1   4-296.458 175.743   9
 -18   1   3 135.427 102.753   8
 -18   1   3 238.527 173.251   9
 -18  -1   3 75.5980 164.505   9
 -18   1   2 136.044 72.3270   8
 -18   1   2 36.1178 162.493   9
 -18   1   1 1306.73 192.428   8
 -18   1   0 2623.19 247.973   8
 -18   2  13 1207.46 185.975   9
 -18   2  12 1036.89 182.248   9
 -18   2  11 1097.23 219.833   9
 -18   2  10 180.986 95.5722   9
 -18   2   9 42.4010 163.934   9
 -18   2   8-346.333 203.384   9
 -18  -2   8-68.3620 83.5727   9
 -18  -2   7-115.842 100.875   9
 -18   2   7 264.126 172.031   9
 -18  -2   6-328.283 143.763   9
 -18   2   6 18.3004 162.188   9
 -18   2   6 59.7537 78.7682   8
 -18   2   5 59.3984 157.432   9
 -18   2   5 110.847 54.6190   8
 -18  -2   5 416.103 132.639   9
 -18   2   4 156.957 160.464   9
 -18   2   4 368.213 137.310   8
 -18  -2   4 268.395 115.024   9
 -18   2   3 3961.62 334.393   8
 -18   2   3 3653.31 341.005   9
 -18   2   2 184.963 101.577   8
 -18   2   2 201.007 143.798   9
 -18   2   1 1209.72 186.629   8
 -18   2   0 619.175 123.581   8
 -18   3  13-226.611 90.5542   9
 -18   3  12 336.345 135.678   9
 -18   3  11 1594.77 243.022   9
 -18   3  10 1588.60 237.817   9
 -18   3   9 327.710 142.994   9
 -18   3   8-286.701 180.722   9
 -18   3   7 199.199 87.8566   8
 -18   3   7 111.064 117.471   9
 -18   3   6 2444.36 276.275   8
 -18   3   6 2358.87 299.525   9
 -18   3   5-13.0850 112.974   9
 -18   3   5 34.7160 127.037   8
 -18   3   4 1046.24 201.550   9
 -18   3   4 718.776 145.128   8
 -18   3   3 1024.33 182.789   8
 -18   3   3 437.518 149.425   9
 -18   3   2 4309.14 316.781   8
 -18   3   1 2001.48 204.584   8
 -18   4  11 526.643 111.770   9
 -18   4  10 5.92944 90.4296   9
 -18   4   9 258.517 99.2738   9
 -18   4   8 1009.07 165.382   9
 -18   4   7 551.886 126.114   8
 -18   4   7 835.133 151.831   9
 -18   4   6 2888.53 258.900   9
 -18   4   6 3269.41 288.689   8
 -18   4   5 1459.25 191.752   8
 -18   4   5 956.656 165.511   9
 -18   4   4 27.6248 46.6111   8
 -18   4   3 5174.34 327.217   8
 -19   0  10-26.2424 44.8221   9
 -19   0   9 913.192 161.162   9
 -19   0   8-62.5755 89.9666   9
 -19   0   7 3068.44 283.357   9
 -19   0   6-2.85114 77.5730   9
 -19   0   5 1607.76 188.067   9
 -19   0   4-176.615 61.0813   9
 -19   1  10 248.378 95.5955   9
 -19   1   9 51.4569 96.8278   9
 -19  -1   8 181.687 83.7001   9
 -19   1   8 283.986 117.007   9
 -19  -1   7 108.993 98.1806   9
 -19   1   7-14.7107 94.7094   9
 -19  -1   6 27.9571 55.5337   9
 -19   1   6 190.707 119.685   9
 -19   1   5 1344.83 202.627   9
 -19  -1   5 1497.45 176.514   9
 -19   1   4 2526.03 240.131   9
 -19   2  10 21.6185 55.5832   9
 -19   2   9 213.919 105.988   9
 -19   2   8 15.0068 95.2907   9
 -19   2   7 96.7198 101.002   9
 -19   2   6 871.519 164.770   9
 -19   2   5 860.208 124.815   9
   0   0   0    0.00    0.00   0
TITL CC_rs_10a in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  15.399360  10.659183  16.926084  90.0000 110.4238  90.0000
ZERR    8.00   0.000463   0.000317   0.000570   0.0000   0.0037   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 104.00 144.00 16.00 24.00
REM  CrysAlisPro recorded range (K): Min=130.0; max=130.0; aver:130.0
TEMP -143
SIZE 0.13 0.16 0.22
TREF
HKLF 4
END
;
_shelx_hkl_checksum              64266
_shelx_res_file
;
TITL cc_rs_10a_a.res in P2(1)/n
    compound_12.res
    created by SHELXL-2018/3 at 16:25:00 on 11-Mar-2024
REM Old TITL CC_rs_10a in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.162, Rweak 0.125, Alpha 0.027
REM <I/s> 0.325 for 288 systematic absences, Orientation as input
REM Formula found by SHELXT: C26 N4 O6
CELL 1.54184 15.39936 10.659183 16.926084 90 110.4238 90
ZERR 4 0.000463 0.000317 0.00057 0 0.0037 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 104 144 16 24
DFIX 0.85 O3 H3
DFIX 0.85 O6 H6a
L.S. 4
PLAN  2
SIZE 0.132 0.159 0.221
TEMP -143.15(10)
CONF
BOND
list 4
MORE -1
BOND $H
HTAB
fmap 2
acta
OMIT 13 3 8
OMIT 14 2 8
OMIT 14 3 7
OMIT 15 3 6
REM <olex2.extras>
REM <HklSrc "%.\\Compound_12.hkl">
REM </olex2.extras>
WGHT    0.055200
FVAR       4.43255
O3    4    1.075344    0.928316    0.264756    11.00000    0.04423    0.02663 =
         0.03784   -0.00007    0.02858   -0.00105
O6    4    0.392456    0.068370    0.727894    11.00000    0.04620    0.02990 =
         0.04005   -0.00607    0.03127   -0.00628
AFIX 147
H6A   2    0.377242    0.123074    0.756348    11.00000   -1.50000
AFIX   0
O1    4    0.852597    0.819442    0.504079    11.00000    0.04755    0.04080 =
         0.04425   -0.01411    0.03354   -0.01453
O4    4    0.653485    0.179274    0.522754    11.00000    0.04778    0.03215 =
         0.05222   -0.00182    0.03776   -0.00378
O5    4    0.649763    0.373805    0.569206    11.00000    0.06063    0.03534 =
         0.04616   -0.01307    0.03419   -0.02163
O2    4    0.835409    0.630120    0.444947    11.00000    0.05855    0.03539 =
         0.05552   -0.01199    0.03831   -0.01813
N2    3    0.656991    0.696649    0.677053    11.00000    0.02540    0.02369 =
         0.02290   -0.00040    0.01023    0.00026
N4    3    0.825375    0.315406    0.331885    11.00000    0.02549    0.02637 =
         0.02330    0.00115    0.01145    0.00170
N3    3    0.745097    0.257617    0.435249    11.00000    0.02499    0.02712 =
         0.02815    0.00112    0.01388   -0.00045
N1    3    0.754715    0.750152    0.587922    11.00000    0.02555    0.03236 =
         0.02710   -0.00136    0.01387   -0.00274
C18   1    0.447117    0.120677    0.689753    11.00000    0.02510    0.02787 =
         0.02311    0.00153    0.01184   -0.00114
C16   1    0.537580    0.089320    0.600348    11.00000    0.02594    0.02613 =
         0.02525   -0.00056    0.01321    0.00177
AFIX  43
H16   2    0.559584    0.034981    0.566996    11.00000   -1.20000
AFIX   0
C5    1    1.026155    0.877415    0.308693    11.00000    0.02647    0.02556 =
         0.02222    0.00291    0.01158    0.00310
C6    1    1.001026    0.956597    0.362786    11.00000    0.02991    0.02138 =
         0.02764   -0.00134    0.01219    0.00011
AFIX  43
H6    2    1.019823    1.042010    0.368411    11.00000   -1.20000
AFIX   0
C15   1    0.564294    0.214432    0.608526    11.00000    0.02084    0.02900 =
         0.01829    0.00078    0.00653   -0.00106
C7    1    0.948572    0.910397    0.408317    11.00000    0.02409    0.02732 =
         0.02170   -0.00224    0.00854    0.00229
AFIX  43
H7    2    0.931289    0.965032    0.444654    11.00000   -1.20000
AFIX   0
C3    1    0.947078    0.706186    0.348505    11.00000    0.02611    0.02289 =
         0.02425   -0.00360    0.00856   -0.00289
AFIX  43
H3A   2    0.929034    0.620488    0.343731    11.00000   -1.20000
AFIX   0
C4    1    0.999418    0.751385    0.302372    11.00000    0.02792    0.02332 =
         0.02325   -0.00374    0.01142    0.00170
AFIX  43
H4    2    1.017093    0.696478    0.266421    11.00000   -1.20000
AFIX   0
C17   1    0.479458    0.042159    0.639873    11.00000    0.03141    0.02054 =
         0.03110   -0.00014    0.01619   -0.00044
AFIX  43
H17   2    0.461564   -0.043593    0.633079    11.00000   -1.20000
AFIX   0
C2    1    0.920806    0.785415    0.401716    11.00000    0.02056    0.02859 =
         0.02088   -0.00195    0.00757   -0.00140
C20   1    0.530778    0.293045    0.657094    11.00000    0.02967    0.02316 =
         0.02320   -0.00224    0.00973   -0.00353
AFIX  43
H20   2    0.547877    0.379110    0.662769    11.00000   -1.20000
AFIX   0
C26   1    0.890721    0.326904    0.419498    11.00000    0.02107    0.04081 =
         0.02598    0.00131    0.00726   -0.00299
AFIX  23
H26A  2    0.913877    0.414185    0.430027    11.00000   -1.20000
H26B  2    0.944450    0.270862    0.427788    11.00000   -1.20000
AFIX   0
C22   1    0.745053    0.399166    0.320478    11.00000    0.02868    0.02555 =
         0.02518    0.00222    0.00996    0.00501
AFIX  23
H22A  2    0.700086    0.390449    0.262372    11.00000   -1.20000
H22B  2    0.766231    0.487474    0.328729    11.00000   -1.20000
AFIX   0
C14   1    0.627038    0.263451    0.564803    11.00000    0.02584    0.02975 =
         0.02310   -0.00166    0.00883   -0.00513
C11   1    0.733545    0.605334    0.692910    11.00000    0.03016    0.02231 =
         0.02642    0.00028    0.00753    0.00270
AFIX  23
H11A  2    0.707725    0.520356    0.676195    11.00000   -1.20000
H11B  2    0.770748    0.603757    0.753853    11.00000   -1.20000
AFIX   0
C13   1    0.696958    0.822969    0.699018    11.00000    0.03065    0.02168 =
         0.02907   -0.00060    0.01288    0.00184
AFIX  23
H13A  2    0.739074    0.824194    0.758553    11.00000   -1.20000
H13B  2    0.646796    0.884498    0.692605    11.00000   -1.20000
AFIX   0
C19   1    0.472653    0.247131    0.697335    11.00000    0.02979    0.02849 =
         0.02318   -0.00476    0.01256   -0.00096
AFIX  43
H19   2    0.450186    0.301899    0.730123    11.00000   -1.20000
AFIX   0
C9    1    0.599481    0.693107    0.586673    11.00000    0.02217    0.03577 =
         0.02390   -0.00022    0.00692   -0.00231
AFIX  23
H9A   2    0.550405    0.757766    0.574570    11.00000   -1.20000
H9B   2    0.569188    0.610087    0.572522    11.00000   -1.20000
AFIX   0
C1    1    0.865226    0.737650    0.452457    11.00000    0.02638    0.03164 =
         0.02740   -0.00263    0.01181   -0.00422
C8    1    0.659596    0.717190    0.532154    11.00000    0.02691    0.04456 =
         0.02325    0.00043    0.00944   -0.00093
AFIX  23
H8A   2    0.661187    0.641106    0.499140    11.00000   -1.20000
H8B   2    0.632892    0.786679    0.492248    11.00000   -1.20000
AFIX   0
C24   1    0.791865    0.185043    0.317419    11.00000    0.03233    0.02773 =
         0.03197   -0.00340    0.01547    0.00280
AFIX  23
H24A  2    0.844859    0.127738    0.325455    11.00000   -1.20000
H24B  2    0.748538    0.175801    0.258691    11.00000   -1.20000
AFIX   0
C10   1    0.795988    0.641162    0.642556    11.00000    0.02440    0.03432 =
         0.03765   -0.00035    0.01088    0.00540
AFIX  23
H10A  2    0.858764    0.662874    0.681704    11.00000   -1.20000
H10B  2    0.801488    0.569320    0.607531    11.00000   -1.20000
AFIX   0
C21   1    0.697658    0.365599    0.384153    11.00000    0.02710    0.03942 =
         0.02976    0.00365    0.01127    0.00995
AFIX  23
H21A  2    0.700207    0.438359    0.421250    11.00000   -1.20000
H21B  2    0.631754    0.344697    0.353719    11.00000   -1.20000
AFIX   0
C25   1    0.842596    0.291676    0.482307    11.00000    0.02545    0.04984 =
         0.02358    0.00551    0.00689   -0.00121
AFIX  23
H25A  2    0.875059    0.219960    0.517418    11.00000   -1.20000
H25B  2    0.844925    0.363548    0.520040    11.00000   -1.20000
AFIX   0
C12   1    0.751238    0.859720    0.640887    11.00000    0.03580    0.02577 =
         0.03631   -0.00134    0.01840   -0.00377
AFIX  23
H12A  2    0.720265    0.931079    0.604516    11.00000   -1.20000
H12B  2    0.814915    0.885815    0.675367    11.00000   -1.20000
AFIX   0
C23   1    0.742322    0.149502    0.378838    11.00000    0.04760    0.02764 =
         0.05323   -0.00914    0.03254   -0.00896
AFIX  23
H23A  2    0.677167    0.126647    0.346843    11.00000   -1.20000
H23B  2    0.773184    0.076051    0.412906    11.00000   -1.20000
AFIX   0
H4A   2    0.700552    0.227272    0.481212    11.00000    0.09011
H1    2    0.803937    0.776536    0.546069    11.00000    0.08219
H3    2    1.101177    0.875300    0.240168    11.00000   -1.50000
HKLF 4
REM  cc_rs_10a_a.res in P2(1)/n
REM wR2 = 0.1201, GooF = S = 1.011, Restrained GooF = 1.011 for all data
REM R1 = 0.0441 for 3805 Fo > 4sig(Fo) and 0.0688 for all 5386 data
REM 337 parameters refined using 2 restraints
END
WGHT      0.0552      0.0000
REM Instructions for potential hydrogen bonds
EQIV $1 x-1/2, -y+1/2, z+1/2
HTAB O6 N4_$1
HTAB C26 O2
HTAB C22 O2
HTAB C11 O5
EQIV $2 -x+2, -y+2, -z+1
HTAB C12 O3_$2
EQIV $3 -x+1, -y, -z+1
HTAB C23 O6_$3
HTAB O4 N3
HTAB N3 O4
HTAB N3 O5
HTAB O1 N1
HTAB N1 O1
HTAB N1 O2
EQIV $4 x+1/2, -y+3/2, z-1/2
HTAB O3 N2_$4
REM Highest difference peak  0.193,  deepest hole -0.240,  1-sigma level  0.044
Q1    1   0.9571  0.8368  0.4257  11.00000  0.05    0.19
Q2    1   0.9204  0.7604  0.3650  11.00000  0.05    0.18
;
_shelx_res_checksum              19124
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
O O3 1.07534(9) 0.92832(11) 0.26476(8) 0.0325(3) Uani d 1 . .
O O6 0.39246(9) 0.06837(12) 0.72789(8) 0.0344(3) Uani d 1 . .
H H6A 0.377242 0.123074 0.756348 0.052 Uiso calc 1 . .
O O1 0.85260(9) 0.81944(13) 0.50408(8) 0.0396(3) Uani d 1 . .
O O4 0.65348(9) 0.17927(12) 0.52275(9) 0.0387(3) Uani d 1 . .
O O5 0.64976(10) 0.37381(13) 0.56921(9) 0.0433(3) Uani d 1 . .
O O2 0.83541(10) 0.63012(13) 0.44495(9) 0.0449(4) Uani d 1 . .
N N2 0.65699(9) 0.69665(13) 0.67705(8) 0.0235(3) Uani d 1 . .
N N4 0.82538(9) 0.31541(13) 0.33188(8) 0.0243(3) Uani d 1 . .
N N3 0.74510(9) 0.25762(13) 0.43525(8) 0.0255(3) Uani d 1 . .
N N1 0.75472(9) 0.75015(14) 0.58792(8) 0.0271(3) Uani d 1 . .
C C18 0.44712(10) 0.12068(16) 0.68975(10) 0.0244(3) Uani d 1 . .
C C16 0.53758(10) 0.08932(15) 0.60035(10) 0.0246(3) Uani d 1 . .
H H16 0.559584 0.034981 0.566996 0.030 Uiso calc 1 . .
C C5 1.02615(10) 0.87741(16) 0.30869(10) 0.0239(3) Uani d 1 . .
C C6 1.00103(11) 0.95660(16) 0.36279(10) 0.0257(3) Uani d 1 . .
H H6 1.019823 1.042010 0.368411 0.031 Uiso calc 1 . .
C C15 0.56429(10) 0.21443(15) 0.60853(9) 0.0228(3) Uani d 1 . .
C C7 0.94857(10) 0.91040(16) 0.40832(10) 0.0242(3) Uani d 1 . .
H H7 0.931289 0.965032 0.444654 0.029 Uiso calc 1 . .
C C3 0.94708(10) 0.70619(15) 0.34851(9) 0.0245(3) Uani d 1 . .
H H3A 0.929034 0.620488 0.343731 0.029 Uiso calc 1 . .
C C4 0.99942(10) 0.75138(15) 0.30237(9) 0.0242(3) Uani d 1 . .
H H4 1.017093 0.696478 0.266421 0.029 Uiso calc 1 . .
C C17 0.47946(11) 0.04216(16) 0.63987(10) 0.0263(3) Uani d 1 . .
H H17 0.461564 -0.043593 0.633079 0.032 Uiso calc 1 . .
C C2 0.92081(10) 0.78541(16) 0.40172(9) 0.0233(3) Uani d 1 . .
C C20 0.53078(11) 0.29304(16) 0.65709(10) 0.0252(3) Uani d 1 . .
H H20 0.547877 0.379110 0.662769 0.030 Uiso calc 1 . .
C C26 0.89072(10) 0.32690(18) 0.41950(10) 0.0295(4) Uani d 1 . .
H H26A 0.913877 0.414185 0.430027 0.035 Uiso calc 1 . .
H H26B 0.944450 0.270862 0.427788 0.035 Uiso calc 1 . .
C C22 0.74505(11) 0.39917(16) 0.32048(10) 0.0263(3) Uani d 1 . .
H H22A 0.700086 0.390449 0.262372 0.032 Uiso calc 1 . .
H H22B 0.766231 0.487474 0.328729 0.032 Uiso calc 1 . .
C C14 0.62704(11) 0.26345(16) 0.56480(10) 0.0262(3) Uani d 1 . .
C C11 0.73355(11) 0.60533(16) 0.69291(10) 0.0269(3) Uani d 1 . .
H H11A 0.707725 0.520356 0.676195 0.032 Uiso calc 1 . .
H H11B 0.770748 0.603757 0.753853 0.032 Uiso calc 1 . .
C C13 0.69696(11) 0.82297(15) 0.69902(10) 0.0265(3) Uani d 1 . .
H H13A 0.739074 0.824194 0.758553 0.032 Uiso calc 1 . .
H H13B 0.646796 0.884498 0.692605 0.032 Uiso calc 1 . .
C C19 0.47265(11) 0.24713(16) 0.69734(10) 0.0263(3) Uani d 1 . .
H H19 0.450186 0.301899 0.730123 0.032 Uiso calc 1 . .
C C9 0.59948(10) 0.69311(17) 0.58667(10) 0.0276(4) Uani d 1 . .
H H9A 0.550405 0.757766 0.574570 0.033 Uiso calc 1 . .
H H9B 0.569188 0.610087 0.572522 0.033 Uiso calc 1 . .
C C1 0.86523(11) 0.73765(17) 0.45246(10) 0.0278(4) Uani d 1 . .
C C8 0.65960(11) 0.71719(19) 0.53215(10) 0.0314(4) Uani d 1 . .
H H8A 0.661187 0.641106 0.499140 0.038 Uiso calc 1 . .
H H8B 0.632892 0.786679 0.492248 0.038 Uiso calc 1 . .
C C24 0.79187(12) 0.18504(16) 0.31742(11) 0.0296(4) Uani d 1 . .
H H24A 0.844859 0.127738 0.325455 0.035 Uiso calc 1 . .
H H24B 0.748538 0.175801 0.258691 0.035 Uiso calc 1 . .
C C10 0.79599(11) 0.64116(17) 0.64256(11) 0.0321(4) Uani d 1 . .
H H10A 0.858764 0.662874 0.681704 0.039 Uiso calc 1 . .
H H10B 0.801488 0.569320 0.607531 0.039 Uiso calc 1 . .
C C21 0.69766(11) 0.36560(18) 0.38415(11) 0.0317(4) Uani d 1 . .
H H21A 0.700207 0.438359 0.421250 0.038 Uiso calc 1 . .
H H21B 0.631754 0.344697 0.353719 0.038 Uiso calc 1 . .
C C25 0.84260(11) 0.29168(19) 0.48231(10) 0.0334(4) Uani d 1 . .
H H25A 0.875059 0.219960 0.517418 0.040 Uiso calc 1 . .
H H25B 0.844925 0.363548 0.520040 0.040 Uiso calc 1 . .
C C12 0.75124(12) 0.85972(16) 0.64089(11) 0.0311(4) Uani d 1 . .
H H12A 0.720265 0.931079 0.604516 0.037 Uiso calc 1 . .
H H12B 0.814915 0.885815 0.675367 0.037 Uiso calc 1 . .
C C23 0.74232(14) 0.14950(18) 0.37884(13) 0.0389(4) Uani d 1 . .
H H23A 0.677167 0.126647 0.346843 0.047 Uiso calc 1 . .
H H23B 0.773184 0.076051 0.412906 0.047 Uiso calc 1 . .
H H4A 0.7006(19) 0.227(3) 0.4812(18) 0.090(9) Uiso d 1 . .
H H1 0.8039(18) 0.777(2) 0.5461(17) 0.082(9) Uiso d 1 . .
H H3 1.101(2) 0.875(2) 0.240(2) 0.123 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
O3 0.0442(7) 0.0266(7) 0.0378(7) -0.0010(6) 0.0286(6) -0.0001(5)
O6 0.0462(7) 0.0299(7) 0.0401(7) -0.0063(6) 0.0313(6) -0.0061(6)
O1 0.0475(7) 0.0408(8) 0.0442(7) -0.0145(6) 0.0335(7) -0.0141(6)
O4 0.0478(7) 0.0321(7) 0.0522(8) -0.0038(6) 0.0378(7) -0.0018(6)
O5 0.0606(8) 0.0353(8) 0.0462(8) -0.0216(7) 0.0342(7) -0.0131(6)
O2 0.0585(8) 0.0354(8) 0.0555(9) -0.0181(7) 0.0383(7) -0.0120(7)
N2 0.0254(6) 0.0237(7) 0.0229(6) 0.0003(5) 0.0102(5) -0.0004(5)
N4 0.0255(6) 0.0264(7) 0.0233(6) 0.0017(5) 0.0114(6) 0.0011(5)
N3 0.0250(6) 0.0271(7) 0.0281(7) -0.0004(6) 0.0139(6) 0.0011(6)
N1 0.0256(6) 0.0324(8) 0.0271(7) -0.0027(6) 0.0139(6) -0.0014(6)
C18 0.0251(7) 0.0279(9) 0.0231(7) -0.0011(6) 0.0118(6) 0.0015(6)
C16 0.0259(7) 0.0261(8) 0.0252(7) 0.0018(6) 0.0132(6) -0.0006(6)
C5 0.0265(7) 0.0256(8) 0.0222(7) 0.0031(6) 0.0116(6) 0.0029(6)
C6 0.0299(8) 0.0214(8) 0.0276(8) 0.0001(7) 0.0122(7) -0.0013(6)
C15 0.0208(7) 0.0290(9) 0.0183(7) -0.0011(6) 0.0065(6) 0.0008(6)
C7 0.0241(7) 0.0273(9) 0.0217(7) 0.0023(6) 0.0085(6) -0.0022(6)
C3 0.0261(7) 0.0229(8) 0.0242(7) -0.0029(6) 0.0086(6) -0.0036(6)
C4 0.0279(7) 0.0233(8) 0.0232(7) 0.0017(7) 0.0114(6) -0.0037(6)
C17 0.0314(8) 0.0205(8) 0.0311(8) -0.0004(7) 0.0162(7) -0.0001(7)
C2 0.0206(6) 0.0286(9) 0.0209(7) -0.0014(6) 0.0076(6) -0.0020(6)
C20 0.0297(8) 0.0232(8) 0.0232(7) -0.0035(7) 0.0097(7) -0.0022(6)
C26 0.0211(7) 0.0408(10) 0.0260(8) -0.0030(7) 0.0073(7) 0.0013(7)
C22 0.0287(7) 0.0255(9) 0.0252(7) 0.0050(7) 0.0100(7) 0.0022(7)
C14 0.0258(7) 0.0298(9) 0.0231(7) -0.0051(7) 0.0088(6) -0.0017(7)
C11 0.0302(8) 0.0223(8) 0.0264(8) 0.0027(7) 0.0075(7) 0.0003(6)
C13 0.0307(8) 0.0217(8) 0.0291(8) 0.0018(7) 0.0129(7) -0.0006(6)
C19 0.0298(8) 0.0285(9) 0.0232(7) -0.0010(7) 0.0126(7) -0.0048(7)
C9 0.0222(7) 0.0358(10) 0.0239(8) -0.0023(7) 0.0069(6) -0.0002(7)
C1 0.0264(7) 0.0316(9) 0.0274(8) -0.0042(7) 0.0118(7) -0.0026(7)
C8 0.0269(8) 0.0446(11) 0.0233(8) -0.0009(8) 0.0094(7) 0.0004(7)
C24 0.0323(8) 0.0277(9) 0.0320(8) 0.0028(7) 0.0155(7) -0.0034(7)
C10 0.0244(7) 0.0343(10) 0.0376(9) 0.0054(7) 0.0109(7) -0.0003(8)
C21 0.0271(7) 0.0394(10) 0.0298(8) 0.0100(7) 0.0113(7) 0.0036(8)
C25 0.0255(8) 0.0498(12) 0.0236(8) -0.0012(8) 0.0069(7) 0.0055(8)
C12 0.0358(8) 0.0258(9) 0.0363(9) -0.0038(7) 0.0184(8) -0.0013(7)
C23 0.0476(10) 0.0276(10) 0.0532(12) -0.0090(8) 0.0325(10) -0.0091(9)
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 2 -5 0.0695
6 -2 5 0.0695
2 6 -4 0.0658
-2 -6 4 0.0658
3 3 7 0.0755
-3 -3 -7 0.0755
10 1 -2 0.0990
-10 -1 2 0.0990
-6 3 10 0.0852
6 -3 -10 0.0852
8 2 2 0.0821
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
C5 O3 H3 . . 116(2) ?
C18 O6 H6A . . 109.5 ?
C1 O1 H1 . . 112.8(12) ?
C14 O4 H4A . . 111.8(12) ?
C13 N2 C11 . . 108.62(12) ?
C13 N2 C9 . . 109.36(13) ?
C9 N2 C11 . . 108.85(12) ?
C26 N4 C22 . . 109.01(13) ?
C24 N4 C26 . . 108.75(13) ?
C24 N4 C22 . . 108.58(13) ?
C21 N3 C25 . . 109.09(14) ?
C21 N3 C23 . . 109.36(14) ?
C21 N3 H4A . . 107.5(13) ?
C25 N3 C23 . . 109.41(14) ?
C25 N3 H4A . . 113.8(13) ?
C23 N3 H4A . . 107.5(12) ?
C8 N1 C10 . . 108.96(14) ?
C8 N1 C12 . . 109.59(13) ?
C8 N1 H1 . . 110.9(12) ?
C10 N1 C12 . . 109.74(13) ?
C10 N1 H1 . . 108.7(12) ?
C12 N1 H1 . . 109.0(12) ?
O6 C18 C17 . . 117.09(15) ?
O6 C18 C19 . . 123.92(15) ?
C19 C18 C17 . . 119.00(14) ?
C15 C16 H16 . . 119.4 ?
C17 C16 H16 . . 119.4 ?
C17 C16 C15 . . 121.29(15) ?
O3 C5 C6 . . 117.17(15) ?
O3 C5 C4 . . 123.51(14) ?
C6 C5 C4 . . 119.31(14) ?
C5 C6 H6 . . 120.1 ?
C7 C6 C5 . . 119.90(15) ?
C7 C6 H6 . . 120.1 ?
C16 C15 C20 . . 118.61(14) ?
C16 C15 C14 . . 120.30(14) ?
C20 C15 C14 . . 121.09(15) ?
C6 C7 H7 . . 119.4 ?
C6 C7 C2 . . 121.17(15) ?
C2 C7 H7 . . 119.4 ?
C4 C3 H3A . . 119.7 ?
C4 C3 C2 . . 120.61(15) ?
C2 C3 H3A . . 119.7 ?
C5 C4 H4 . . 119.9 ?
C3 C4 C5 . . 120.21(14) ?
C3 C4 H4 . . 119.9 ?
C18 C17 H17 . . 120.0 ?
C16 C17 C18 . . 120.05(15) ?
C16 C17 H17 . . 120.0 ?
C7 C2 C3 . . 118.79(14) ?
C7 C2 C1 . . 120.03(14) ?
C3 C2 C1 . . 121.17(15) ?
C15 C20 H20 . . 119.6 ?
C19 C20 C15 . . 120.81(15) ?
C19 C20 H20 . . 119.6 ?
N4 C26 H26A . . 109.6 ?
N4 C26 H26B . . 109.6 ?
N4 C26 C25 . . 110.44(13) ?
H26A C26 H26B . . 108.1 ?
C25 C26 H26A . . 109.6 ?
C25 C26 H26B . . 109.6 ?
N4 C22 H22A . . 109.6 ?
N4 C22 H22B . . 109.6 ?
N4 C22 C21 . . 110.28(13) ?
H22A C22 H22B . . 108.1 ?
C21 C22 H22A . . 109.6 ?
C21 C22 H22B . . 109.6 ?
O4 C14 C15 . . 114.17(15) ?
O5 C14 O4 . . 124.17(15) ?
O5 C14 C15 . . 121.66(15) ?
N2 C11 H11A . . 109.6 ?
N2 C11 H11B . . 109.6 ?
N2 C11 C10 . . 110.40(13) ?
H11A C11 H11B . . 108.1 ?
C10 C11 H11A . . 109.6 ?
C10 C11 H11B . . 109.6 ?
N2 C13 H13A . . 109.7 ?
N2 C13 H13B . . 109.7 ?
N2 C13 C12 . . 109.98(13) ?
H13A C13 H13B . . 108.2 ?
C12 C13 H13A . . 109.7 ?
C12 C13 H13B . . 109.7 ?
C18 C19 H19 . . 119.9 ?
C20 C19 C18 . . 120.24(15) ?
C20 C19 H19 . . 119.9 ?
N2 C9 H9A . . 109.6 ?
N2 C9 H9B . . 109.6 ?
N2 C9 C8 . . 110.36(12) ?
H9A C9 H9B . . 108.1 ?
C8 C9 H9A . . 109.6 ?
C8 C9 H9B . . 109.6 ?
O1 C1 C2 . . 114.09(15) ?
O2 C1 O1 . . 124.09(15) ?
O2 C1 C2 . . 121.82(15) ?
N1 C8 C9 . . 108.98(13) ?
N1 C8 H8A . . 109.9 ?
N1 C8 H8B . . 109.9 ?
C9 C8 H8A . . 109.9 ?
C9 C8 H8B . . 109.9 ?
H8A C8 H8B . . 108.3 ?
N4 C24 H24A . . 109.6 ?
N4 C24 H24B . . 109.6 ?
N4 C24 C23 . . 110.37(13) ?
H24A C24 H24B . . 108.1 ?
C23 C24 H24A . . 109.6 ?
C23 C24 H24B . . 109.6 ?
N1 C10 C11 . . 108.97(12) ?
N1 C10 H10A . . 109.9 ?
N1 C10 H10B . . 109.9 ?
C11 C10 H10A . . 109.9 ?
C11 C10 H10B . . 109.9 ?
H10A C10 H10B . . 108.3 ?
N3 C21 C22 . . 109.50(13) ?
N3 C21 H21A . . 109.8 ?
N3 C21 H21B . . 109.8 ?
C22 C21 H21A . . 109.8 ?
C22 C21 H21B . . 109.8 ?
H21A C21 H21B . . 108.2 ?
N3 C25 C26 . . 109.32(13) ?
N3 C25 H25A . . 109.8 ?
N3 C25 H25B . . 109.8 ?
C26 C25 H25A . . 109.8 ?
C26 C25 H25B . . 109.8 ?
H25A C25 H25B . . 108.3 ?
N1 C12 C13 . . 109.03(13) ?
N1 C12 H12A . . 109.9 ?
N1 C12 H12B . . 109.9 ?
C13 C12 H12A . . 109.9 ?
C13 C12 H12B . . 109.9 ?
H12A C12 H12B . . 108.3 ?
N3 C23 C24 . . 109.48(14) ?
N3 C23 H23A . . 109.8 ?
N3 C23 H23B . . 109.8 ?
C24 C23 H23A . . 109.8 ?
C24 C23 H23B . . 109.8 ?
H23A C23 H23B . . 108.2 ?
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
O3 C5 . 1.3470(18) ?
O3 H3 . 0.875(17) ?
O6 H6A . 0.8400 ?
O6 C18 . 1.3474(18) ?
O1 C1 . 1.296(2) ?
O1 H1 . 1.28(3) ?
O4 C14 . 1.296(2) ?
O4 H4A . 1.28(3) ?
O5 C14 . 1.222(2) ?
O2 C1 . 1.225(2) ?
N2 C11 . 1.479(2) ?
N2 C13 . 1.473(2) ?
N2 C9 . 1.4766(19) ?
N4 C26 . 1.478(2) ?
N4 C22 . 1.4824(19) ?
N4 C24 . 1.473(2) ?
N3 C21 . 1.472(2) ?
N3 C25 . 1.478(2) ?
N3 C23 . 1.488(2) ?
N3 H4A . 1.25(3) ?
N1 C8 . 1.482(2) ?
N1 C10 . 1.483(2) ?
N1 C12 . 1.485(2) ?
N1 H1 . 1.24(3) ?
C18 C17 . 1.398(2) ?
C18 C19 . 1.397(2) ?
C16 H16 . 0.9500 ?
C16 C15 . 1.388(2) ?
C16 C17 . 1.385(2) ?
C5 C6 . 1.396(2) ?
C5 C4 . 1.398(2) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.387(2) ?
C15 C20 . 1.393(2) ?
C15 C14 . 1.501(2) ?
C7 H7 . 0.9500 ?
C7 C2 . 1.392(2) ?
C3 H3A . 0.9500 ?
C3 C4 . 1.390(2) ?
C3 C2 . 1.394(2) ?
C4 H4 . 0.9500 ?
C17 H17 . 0.9500 ?
C2 C1 . 1.497(2) ?
C20 H20 . 0.9500 ?
C20 C19 . 1.389(2) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C26 C25 . 1.540(2) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 C21 . 1.540(2) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C10 . 1.539(2) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C12 . 1.547(2) ?
C19 H19 . 0.9500 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C8 . 1.540(2) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C24 C23 . 1.536(2) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
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
O3 C5 C6 C7 . . . . 178.56(14) ?
O3 C5 C4 C3 . . . . -178.71(14) ?
O6 C18 C17 C16 . . . . -178.61(14) ?
O6 C18 C19 C20 . . . . 178.79(15) ?
N2 C11 C10 N1 . . . . -4.97(19) ?
N2 C13 C12 N1 . . . . -6.37(18) ?
N2 C9 C8 N1 . . . . -6.1(2) ?
N4 C26 C25 N3 . . . . -0.3(2) ?
N4 C22 C21 N3 . . . . -1.77(19) ?
N4 C24 C23 N3 . . . . -1.0(2) ?
C16 C15 C20 C19 . . . . 0.7(2) ?
C16 C15 C14 O4 . . . . -1.5(2) ?
C16 C15 C14 O5 . . . . 178.14(16) ?
C5 C6 C7 C2 . . . . 0.5(2) ?
C6 C5 C4 C3 . . . . 1.0(2) ?
C6 C7 C2 C3 . . . . 0.3(2) ?
C6 C7 C2 C1 . . . . 179.22(14) ?
C15 C16 C17 C18 . . . . -0.5(2) ?
C15 C20 C19 C18 . . . . 0.2(2) ?
C7 C2 C1 O1 . . . . -4.3(2) ?
C7 C2 C1 O2 . . . . 176.04(16) ?
C3 C2 C1 O1 . . . . 174.60(15) ?
C3 C2 C1 O2 . . . . -5.1(3) ?
C4 C5 C6 C7 . . . . -1.2(2) ?
C4 C3 C2 C7 . . . . -0.5(2) ?
C4 C3 C2 C1 . . . . -179.37(14) ?
C17 C18 C19 C20 . . . . -1.2(2) ?
C17 C16 C15 C20 . . . . -0.5(2) ?
C17 C16 C15 C14 . . . . -179.76(14) ?
C2 C3 C4 C5 . . . . -0.2(2) ?
C20 C15 C14 O4 . . . . 179.26(15) ?
C20 C15 C14 O5 . . . . -1.1(2) ?
C26 N4 C22 C21 . . . . -57.79(17) ?
C26 N4 C24 C23 . . . . 59.89(17) ?
C22 N4 C26 C25 . . . . 58.89(18) ?
C22 N4 C24 C23 . . . . -58.59(18) ?
C14 C15 C20 C19 . . . . 179.93(14) ?
C11 N2 C13 C12 . . . . 63.29(16) ?
C11 N2 C9 C8 . . . . -55.57(18) ?
C13 N2 C11 C10 . . . . -56.90(16) ?
C13 N2 C9 C8 . . . . 62.96(17) ?
C19 C18 C17 C16 . . . . 1.4(2) ?
C9 N2 C11 C10 . . . . 62.09(17) ?
C9 N2 C13 C12 . . . . -55.37(16) ?
C8 N1 C10 C11 . . . . -57.43(17) ?
C8 N1 C12 C13 . . . . 63.48(17) ?
C24 N4 C26 C25 . . . . -59.32(18) ?
C24 N4 C22 C21 . . . . 60.53(17) ?
C10 N1 C8 C9 . . . . 63.89(18) ?
C10 N1 C12 C13 . . . . -56.12(17) ?
C21 N3 C25 C26 . . . . -60.07(19) ?
C21 N3 C23 C24 . . . . 60.41(18) ?
C25 N3 C21 C22 . . . . 61.18(17) ?
C25 N3 C23 C24 . . . . -59.03(19) ?
C12 N1 C8 C9 . . . . -56.19(18) ?
C12 N1 C10 C11 . . . . 62.56(17) ?
C23 N3 C21 C22 . . . . -58.45(17) ?
C23 N3 C25 C26 . . . . 59.53(19) ?