#------------------------------------------------------------------------------
#$Date: 2021-07-21 08:22:48 +0300 (Wed, 21 Jul 2021) $
#$Revision: 267666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243871.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_2243871
loop_
_publ_author_name
'Okmanov, R. Ya.'
'Makhmudova, M. M.'
'Bobaev, I. D.'
'Tashkhodjaev, B.'
_publ_section_title
;
 Withanolides from <i>Physalis angulata</i> L.
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              804
_journal_page_last               808
_journal_paper_doi               10.1107/S205698902100709X
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C28 H38 O7, C H Cl3'
_chemical_formula_moiety         'C28 H38 O7, C H Cl3'
_chemical_formula_sum            'C29 H39 Cl3 O7'
_chemical_formula_weight         605.95
_chemical_melting_point          553(2)
_chemical_name_common
;
Physangulide B chloroform solvate
;
_chemical_name_systematic
'(17<i>S</i>,20<i>R</i>,22<i>R</i>,24<i>R</i>,25<i>S</i>)-5\b,6\b:20,24-Diepoxy-4\b,25-dihydroxy-1-oxowith-2-en-26,22-olide chloroform solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/8
_cell_angle_alpha                90
_cell_angle_beta                 94.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3633(15)
_cell_length_b                   15.952(3)
_cell_length_c                   12.657(3)
_cell_measurement_reflns_used    7825
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      75.9680
_cell_measurement_theta_min      5.5270
_cell_volume                     1482.8(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
XP    (Sheldrick, 1998)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2020) and publCIF
(Westrip, 2010)'
;
_computing_structure_refinement
;
<i>SHELXL2014/8</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      290.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13820
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.902
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_T_max  0.37548
_exptl_absorpt_correction_T_min  0.31586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       prizmatic
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.338
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2401 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons  <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.4392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                5622
_reflns_number_total             5743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2029sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1482.9(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2243871
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
   0 -19   0-0.33280 38.7266  30
   0 -19   0 5.62134 41.9831  18
   0 -19   1 2470.14 158.426  30
   0 -19  -1 2749.82 151.159  30
   0 -19  -1 2446.09 159.165  18
   0 -19   1 2712.90 155.752  18
   0 -19   2 1898.85 140.244  30
   0 -19  -2 2033.50 145.457  18
   0 -19   2 2104.90 122.107  18
   0 -19   3 298.355 60.8275  30
   0 -19  -3 368.057 66.9702  18
   0 -19   4 858.190 86.5626  30
   0 -19  -4 802.363 84.7433  18
   0 -18   0 1255.28 134.322  30
   0 -18   0 1356.04 139.943  18
   0 -18   1 1042.13 125.238  30
   0 -18  -1 1026.47 117.146  30
   0 -18  -1 951.385 124.711  18
   0 -18   1 1148.99 120.960  18
   0 -18   2 547.879 100.057  30
   0 -18   2 513.164 77.9887  29
   0 -18  -2 538.338 81.8417  30
   0 -18  -2 544.367 100.802  18
   0 -18   2 653.098 93.3051  18
   0 -18  -3 167.211 50.3099  11
   0 -18   3 135.394 53.8292  30
   0 -18   3 177.876 60.2352  29
   0 -18  -3 123.433 64.4708  18
   0 -18  -4 3315.66 179.805  11
   0 -18   4 3079.76 189.300  30
   0 -18  -4 3144.30 191.952  18
   0 -18   4 3563.52 177.826  19
   0 -18  -5 2094.74 139.693  11
   0 -18   5 2167.70 146.509  30
   0 -18  -5 2017.82 142.158  18
   0 -18   5 2307.37 140.096  19
   0 -18  -6 1109.70 95.6092  11
   0 -18   6 1136.97 93.6281  30
   0 -18  -6 1008.96 87.8680  18
   0 -18   6 1047.59 88.7250  19
   0 -17   0-20.5394 56.5573  18
   0 -17  -1 5612.33 293.853  30
   0 -17  -1 5221.68 296.360  18
   0 -17   1 5452.40 296.101  18
   0 -17  -2 1943.50 161.106  11
   0 -17  -2 1852.16 161.551  30
   0 -17   2 1985.26 164.314  29
   0 -17   2 1784.04 160.806  18
   0 -17  -2 1582.73 168.381  18
   0 -17   3 181.883 65.7952  29
   0 -17   3 168.079 59.9817  19
   0 -17   3 173.680 69.2876  18
   0 -17  -3 181.898 66.4016  18
   0 -17   4 384.047 86.2255  29
   0 -17   4 515.628 96.4338  19
   0 -17  -4 271.599 71.8066  18
   0 -17  -5 3859.31 223.573  11
   0 -17   5 4328.27 236.238  30
   0 -17   5 4136.87 231.656  29
   0 -17   5 4185.79 230.774  19
   0 -17  -5 4185.23 233.418  18
   0 -17  -6 2000.83 153.255  11
   0 -17   6 2226.69 153.846  30
   0 -17   6 2118.81 158.852  19
   0 -17  -6 2037.04 151.362  18
   0 -17  -7 4031.68 199.573  11
   0 -17   7 4694.27 188.921  30
   0 -17   7 4367.86 208.563  19
   0 -17  -7 4198.38 178.561  18
   0 -17  -8 94.6004 39.1666  11
   0 -17   8 50.5843 30.8395  19
   0 -16   0 5152.14 309.328  18
   0 -16   1 235.405 81.4179  29
   0 -16   1 358.333 91.8717  18
   0 -16  -1 422.981 101.988  18
   0 -16   2 2432.66 200.425  29
   0 -16  -2 2165.35 207.084  18
   0 -16   2 2849.37 224.227  18
   0 -16   3 623.193 116.058  29
   0 -16  -3 714.555 117.616  30
   0 -16   3 591.841 98.5848  18
   0 -16   3 521.990 99.6751  19
   0 -16  -3 604.914 125.382  18
   0 -16   4 4585.37 276.234  29
   0 -16   4 4393.94 267.033  19
   0 -16  -4 4099.83 269.888  18
   0 -16   5 1552.58 165.423  29
   0 -16  -5 1436.07 156.490  18
   0 -16   5 1522.86 153.732  19
   0 -16   6 364.414 95.8058  29
   0 -16   6 270.902 79.7470  30
   0 -16   6 356.592 69.6571  19
   0 -16  -6 329.613 88.4295  18
   0 -16   7 1769.21 140.267  30
   0 -16  -7 1626.56 137.548  18
   0 -16   7 1640.51 150.000  19
   0 -16  -8 626.939 90.2185  11
   0 -16   8 763.487 99.7064  19
   0 -16  -9 531.603 72.9094  11
   0 -16   9 639.229 76.4014  19
   0 -15   0 84.5997 77.3585  18
   0 -15   1 7166.48 354.694  29
   0 -15  -1 6315.99 359.193  18
   0 -15   1 6375.33 354.527  18
   0 -15   2 5807.69 330.201  29
   0 -15   2 6471.31 353.434  18
   0 -15  -2 5433.13 332.517  18
   0 -15   2 6889.62 348.952  19
   0 -15   3 727.565 131.016  29
   0 -15  -3 606.428 117.394  18
   0 -15   3 803.423 117.827  18
   0 -15   4 6367.04 341.644  29
   0 -15  -4 6502.19 352.884  18
   0 -15   5 1688.75 184.549  29
   0 -15  -5 1258.52 154.798  18
   0 -15   6 5293.77 306.030  29
   0 -15  -6 5505.87 304.305  18
   0 -15   7 5865.40 313.996  29
   0 -15   7 5996.53 289.729  30
   0 -15  -7 5796.72 288.125  18
   0 -15   8 3620.49 195.698   7
   0 -15   8 3262.54 215.653  19
   0 -15   9 72.7740 41.5764   7
   0 -15  -9 25.1179 50.3480  11
   0 -15   9 115.399 47.2415  19
   0 -15 -10 933.234 87.6155  11
   0 -15  10 980.176 91.6449  19
   0 -14   0 2474.33 229.499  18
   0 -14   1 16804.1 567.419  29
   0 -14   1 16567.5 583.592  18
   0 -14  -1 15724.0 577.558  18
   0 -14   2 13552.1 515.045  29
   0 -14   2 14110.3 531.837  18
   0 -14   3 2187.80 218.205  29
   0 -14   3 2527.86 225.223  18
   0 -14  -3 2266.50 224.170  18
   0 -14   4 5551.72 342.611  29
   0 -14  -4 5258.52 326.002  18
   0 -14   5 6678.44 370.339  29
   0 -14  -5 6557.23 358.383  18
   0 -14   6 1550.98 191.522  29
   0 -14  -6 1499.41 170.192  18
   0 -14   7 1132.60 137.858   7
   0 -14   7 1255.87 162.563  29
   0 -14  -7 1057.66 142.739  18
   0 -14   8 1187.62 135.780   7
   0 -14   8 1051.28 145.162  29
   0 -14   9 3243.85 201.995   7
   0 -14   9 3096.12 212.987  19
   0 -14  10 971.292 102.842   7
   0 -14 -10 859.676 103.811  11
   0 -14  10 1019.74 110.439  19
   0 -14  11 1308.12 101.031  19
   0 -13   0 185.988 82.4128   5
   0 -13   0-23.7843 73.8686   4
   0 -13   0 81.1587 57.1802  18
   0 -13   1 10116.5 443.224   5
   0 -13   1 10853.7 450.880  29
   0 -13  -1 9712.05 452.084  18
   0 -13   1 10400.7 460.019  18
   0 -13   2 7472.32 384.913   5
   0 -13   2 7263.83 376.652  29
   0 -13   2 7711.14 392.207  18
   0 -13  -2 7107.66 388.853  18
   0 -13   3 40851.2 959.821   5
   0 -13   3 40401.3 948.442  29
   0 -13  -3 38760.6 945.394  18
   0 -13   4 1682.36 195.153  29
   0 -13  -4 1914.46 197.414  18
   0 -13   5 15560.1 581.416  29
   0 -13  -5 15814.5 575.187  18
   0 -13   6 6998.40 357.889   7
   0 -13   6 6052.02 358.273  29
   0 -13  -6 6534.04 359.989  18
   0 -13   7 6561.78 346.583   7
   0 -13   7 6282.05 365.581  29
   0 -13  -7 6093.66 335.633  18
   0 -13   8 22123.3 633.987   7
   0 -13   8 21772.1 667.887  29
   0 -13   9 969.974 134.767   7
   0 -13  10 451.168 89.6771   7
   0 -13 -10 362.225 71.4843  11
   0 -13  10 339.429 63.3355  19
   0 -13  11 495.528 79.8816   7
   0 -13 -11 350.107 65.6371  11
   0 -13  11 481.395 80.1814  19
   0 -12   0 16909.0 550.021   5
   0 -12   0 17968.4 607.496  18
   0 -12  -1 4383.99 275.614   5
   0 -12   1 4086.69 268.150   5
   0 -12  -1 4656.06 325.992   4
   0 -12   1 4722.57 310.105   4
   0 -12   1 4445.77 279.934  29
   0 -12  -1 4244.14 291.828  18
   0 -12   1 4489.43 298.651  18
   0 -12   2 9749.61 426.530   5
   0 -12   2 11485.5 475.491   4
   0 -12   2 11092.1 455.847  29
   0 -12  -2 10485.5 460.717  18
   0 -12   2 11636.0 469.776  18
   0 -12   3 30565.9 801.261   5
   0 -12   3 35797.9 860.632   4
   0 -12   3 31920.8 824.631  29
   0 -12  -3 30428.7 821.198  18
   0 -12   3 37307.2 865.458  18
   0 -12   4 14025.1 536.358   5
   0 -12   4 14587.5 551.106  29
   0 -12  -4 13506.4 532.331  18
   0 -12   5 22524.6 713.475   5
   0 -12   5 21749.2 693.017  29
   0 -12  -5 21819.3 689.957  18
   0 -12   6 20696.4 647.239   7
   0 -12   6 18820.9 648.523  29
   0 -12  -6 19312.2 634.732  18
   0 -12   7 29610.4 791.186   7
   0 -12   7 28045.1 808.864  29
   0 -12  -7 30011.3 787.830  18
   0 -12   8 7961.10 396.690   7
   0 -12   8 7661.63 408.433  29
   0 -12   9 224.233 86.5698   7
   0 -12   9 207.057 69.5599  22
   0 -12  10 408.328 97.9187   7
   0 -12  10 418.089 83.7610  22
   0 -12  11 1848.19 162.436   7
   0 -12 -11 1779.72 147.426  11
   0 -12  11 1822.01 147.919  22
   0 -12  11 1915.94 160.496  19
   0 -12  12 248.658 61.7544   7
   0 -12  12 105.968 33.6207  22
   0 -11   0 82.4823 72.3322   4
   0 -11   0-61.9234 56.7052   5
   0 -11  -1 12569.8 439.424   5
   0 -11   1 11872.1 450.126   5
   0 -11  -2 2129.20 178.041   5
   0 -11   2 1898.61 188.709   4
   0 -11   2 1875.50 180.065   5
   0 -11   3 5349.17 316.133   5
   0 -11   3 6108.70 333.076   4
   0 -11   4 22795.3 676.609   5
   0 -11   4 23906.7 703.117  29
   0 -11  -4 22787.8 687.218  18
   0 -11   5 39392.4 950.838   5
   0 -11   5 41965.6 984.728  29
   0 -11  -5 41640.5 963.056  18
   0 -11   6 15814.7 596.849   5
   0 -11   6 16870.9 591.824   7
   0 -11   6 15569.8 586.844  29
   0 -11  -6 16010.8 575.340  18
   0 -11   7 1579.22 194.625  29
   0 -11   7 1259.15 164.091   7
   0 -11   8 5845.96 355.650   7
   0 -11   8 6109.69 340.155  22
   0 -11   8 5795.12 356.949  29
   0 -11   9 181.304 81.4369   7
   0 -11   9 43.3117 70.6264  29
   0 -11   9 201.773 55.7041  22
   0 -11  10 1230.75 162.011   7
   0 -11  10 1513.15 163.276  22
   0 -11  11 7069.70 350.337   7
   0 -11  11 8106.69 357.674  14
   0 -11 -11 7020.89 318.817  11
   0 -11  11 7281.72 334.907  22
   0 -11  11 8033.09 351.547  19
   0 -11  12 1941.41 164.763   7
   0 -11  12 1652.01 142.626  22
   0 -11  12 2125.57 149.154  19
   0 -11  13 759.617 90.2093   7
   0 -11  13 515.242 65.3829  22
   0 -10   0 10209.1 441.955   4
   0 -10   0 9079.64 365.443   5
   0 -10   1 2726.89 210.203   5
   0 -10   1 3001.20 231.361   4
   0 -10  -2 3041.24 201.311   5
   0 -10   2 2746.54 214.333   5
   0 -10   2 3104.59 226.016   4
   0 -10   3 24756.1 672.991   5
   0 -10   3 26877.4 693.437   4
   0 -10   4 11939.5 465.427   5
   0 -10   4 13326.0 477.839   4
   0 -10   5 2594.03 227.678   5
   0 -10   5 3138.08 253.684  29
   0 -10   6 3238.91 259.783   7
   0 -10   6 3031.20 246.833   5
   0 -10   6 3018.95 254.853  29
   0 -10  -6 3299.86 257.490  18
   0 -10   7 16355.2 597.389   7
   0 -10   7 15895.4 598.744   5
   0 -10   7 15905.9 598.654  29
   0 -10   7 16885.9 571.953  22
   0 -10   8 2096.18 217.645   7
   0 -10   8 2305.66 211.767  22
   0 -10   8 2033.51 222.220  29
   0 -10   9 208.065 79.6171   7
   0 -10   9 221.636 96.6641  29
   0 -10   9 144.246 79.1479  22
   0 -10  10 1929.78 209.013   7
   0 -10  10 2125.49 207.338  22
   0 -10  11 29.4631 61.0238   7
   0 -10  11 30.4837 63.5573  14
   0 -10  11 26.4172 63.6218  22
   0 -10  12 3542.88 238.778   7
   0 -10  12 3527.83 230.162  22
   0 -10  13 6640.74 282.614   7
   0 -10  13 6018.69 264.759  22
   0  -9   0 4.33100 53.5554   5
   0  -9   1 44253.8 847.589   5
   0  -9  -1 44493.0 821.675   5
   0  -9   2 83210.7 1299.08   4
   0  -9  -2 82059.3 1174.45   5
   0  -9   3 14535.7 478.357   4
   0  -9   3 13747.9 464.997   5
   0  -9  -3 14876.1 423.401   5
   0  -9   4 25101.5 642.394   4
   0  -9   4 23627.6 639.170   5
   0  -9   5 12108.9 469.048   5
   0  -9   6 7609.73 395.517  29
   0  -9   6 6754.07 363.200   5
   0  -9   7 29202.6 815.574  29
   0  -9   7 29889.7 781.705  22
   0  -9   7 29792.7 822.077   7
   0  -9   7 28474.6 795.767   5
   0  -9   8 51234.0 1094.78  22
   0  -9   8 51000.9 1140.69  29
   0  -9   8 55097.1 1180.22   5
   0  -9   8 51444.8 1139.71   7
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   2  -3   9 30592.6 851.623   7
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   2  -1   3 188701. 1946.86   5
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   2   0   2 842067. 7473.29   1
   2   0   3 183857. 1987.37   1
   2   0   4 50624.3 826.223   1
   2   0   5 11534.3 384.973   1
   2   0   6 123.723 58.0906   1
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   2   0   8 44833.9 1031.85   1
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   2   0  13 7762.23 414.792   9
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   2   0  13 8768.71 451.764  26
   2   0  13 7923.29 392.673   6
   2   0  14 193.102 79.2091   6
   2   0  14 281.238 93.0771   9
   2   0  14 302.634 66.7593  13
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   2   1  -1 36626.4 353.250   4
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   2   1   0 42831.1 653.745   1
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   2   1   1 17674.8 384.010   1
   2   1   2 421773. 3945.08   1
   2   1   3 169111. 1961.96   1
   2   1   3 185544. 1618.24   3
   2   1   4 10478.8 341.215   1
   2   1   5 18144.8 497.442   1
   2   1   6 5053.37 276.408   1
   2   1   7 48622.3 1007.62   1
   2   1   8 28348.0 807.949   1
   2   1   9 13813.1 530.886  14
   2   1   9 14166.8 558.479   7
   2   1   9 13437.8 529.060   6
   2   1   9 12910.3 564.201   1
   2   1   9 15302.4 572.697  22
   2   1   9 16202.4 562.902  25
   2   1   9 13909.7 569.878  26
   2   1   9 13132.1 591.684  16
   2   1  10 9381.88 454.139  14
   2   1  10 10571.4 485.758   7
   2   1  10 10129.7 520.229   1
   2   1  10 9479.70 456.771   6
   2   1  10 11549.7 494.416  25
   2   1  10 11823.7 514.766  22
   2   1  10 10673.1 516.056  26
   2   1  10 9614.87 519.118  16
   2   1  11 16434.5 664.634   9
   2   1  11 16995.1 623.903  14
   2   1  11 15406.7 600.209   6
   2   1  11 17284.1 671.046  26
   2   1  11 16068.6 687.177  16
   2   1  12 1885.36 221.890   9
   2   1  12 2098.27 236.210  26
   2   1  12 1766.42 200.066   6
   2   1  13 4261.27 313.731   9
   2   1  13 4696.38 284.169  13
   2   1  13 4723.95 330.749  26
   2   1  13 4335.08 290.374   6
   2   1  14 28.4864 46.8185   6
   2   1  14 41.2214 81.4367   9
   2   1  14 10.9133 52.6991  13
   2   1  15 640.001 83.9204   6
   2   1  15 632.774 90.0776   9
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   2   2   0 87610.5 1044.99   1
   2   2   1 153765. 1645.28   1
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   2   2   2 57093.2 805.121   1
   2   2   3 46883.7 748.444   1
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   3  -3  13 2945.25 193.688   6
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   3  -2   1 36133.7 726.154   1
   3  -2   2 285946. 2781.38   4
   3  -2   2 273517. 2981.40   1
   3  -2   3 33698.8 713.231   1
   3  -2   4 6139.68 303.849   1
   3  -2   5 12234.5 451.793   1
   3  -2   6 838.553 131.143   1
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   3  -2  10 9707.14 500.100  10
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   3  -1   0 23607.8 403.661   4
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   3  -1   1 65454.9 815.742   4
   3  -1   1 64862.1 1039.28   1
   3  -1   2 36839.8 739.011   1
   3  -1   3 149624. 1863.05   1
   3  -1   4 115419. 1616.49   1
   3  -1   5 16401.5 533.370   1
   3  -1   6 15470.4 551.571   1
   3  -1   7 6191.14 366.033   1
   3  -1   8 2475.99 237.180  10
   3  -1   8 2669.53 227.296  14
   3  -1   8 2464.88 241.022   7
   3  -1   8 2760.91 217.271   6
   3  -1   8 2332.72 245.582   1
   3  -1   8 2304.47 245.850  26
   3  -1   8 2690.55 254.966  22
   3  -1   8 2572.28 261.759  16
   3  -1   9 15367.8 613.521  10
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   3  -1   9 14537.1 569.762  14
   3  -1   9 16150.6 560.543   6
   3  -1   9 16372.9 664.072   1
   3  -1   9 16071.9 639.002  22
   3  -1   9 15345.7 655.012  26
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   3  -1  10 12598.7 568.539  10
   3  -1  10 11841.6 535.410   9
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   3  -1  10 12127.0 550.923   7
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   3  -1  10 12948.2 604.514  26
   3  -1  10 12116.6 602.270  16
   3  -1  11 2993.38 267.260   9
   3  -1  11 3073.76 264.774  14
   3  -1  11 3440.23 255.172  13
   3  -1  11 3277.10 247.776   6
   3  -1  11 2609.62 272.531  26
   3  -1  11 3002.65 292.211  16
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   3  -1  12 9191.37 402.932   6
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   3  -1  12 8631.42 467.781  16
   3  -1  13 4435.98 280.823   9
   3  -1  13 5029.61 318.212  26
   3  -1  13 4658.23 261.286   6
   3  -1  14 105.082 39.3695   6
   3  -1  14 181.134 64.0871   9
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   3   0   1 20236.3 509.597   1
   3   0   2 26617.2 600.657   1
   3   0   3 54513.0 945.525   1
   3   0   4 121015. 1672.54   1
   3   0   5 77671.7 1299.23   1
   3   0   6 16419.4 568.324   1
   3   0   7 2331.08 227.358   1
   3   0   8 440.637 106.307  14
   3   0   8 315.966 86.9358  10
   3   0   8 540.942 119.510   7
   3   0   8 409.491 113.399   1
   3   0   8 418.979 91.0152   6
   3   0   8 412.652 101.180  26
   3   0   8 347.134 98.5134  22
   3   0   8 345.215 120.354  16
   3   0   9 6827.10 400.533  10
   3   0   9 7059.81 407.941   7
   3   0   9 6362.42 366.021  14
   3   0   9 6956.39 367.676   6
   3   0   9 7039.28 439.556   1
   3   0   9 7286.68 420.720  22
   3   0   9 6845.21 422.719  26
   3   0   9 6353.94 429.435  16
   3   0  10 12.2619 61.9954  14
   3   0  10-113.999 90.7309  13
   3   0  10 17.7248 49.0853   6
   3   0  10 72.8490 70.3273  26
   3   0  10 135.650 86.6991  16
   3   0  11 751.027 149.150   9
   3   0  11 1051.44 155.386  14
   3   0  11 1155.61 153.455  13
   3   0  11 1081.35 148.963   6
   3   0  11 1038.59 175.698  26
   3   0  11 849.495 159.148  16
   3   0  12 365.417 117.193   9
   3   0  12 366.985 87.5819  13
   3   0  12 282.428 84.4071   6
   3   0  12 337.874 98.9638  26
   3   0  12 422.154 129.086  16
   3   0  13 3754.71 266.034   9
   3   0  13 3689.24 280.261  26
   3   0  13 3723.16 239.095   6
   3   0  14 2061.39 145.127   6
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   3   1  -1 79000.4 1163.86   1
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   3   1   0 24676.0 559.702   1
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   3   1   1 65835.8 1011.30   1
   3   1   2 36148.6 707.330   1
   3   1   3 175376. 2083.30   1
   3   1   4 119499. 1649.83   1
   3   1   5 14662.8 511.742   1
   3   1   6 17377.4 591.129   1
   3   1   7 6197.91 375.352   1
   3   1   8 2110.55 208.417  10
   3   1   8 2150.38 203.145  14
   3   1   8 2130.53 240.238   1
   3   1   8 2172.84 214.123  22
   3   1   8 2352.34 235.904  26
   3   1   8 2336.03 251.038  16
   3   1   9 14657.8 584.278  10
   3   1   9 14757.4 561.711  14
   3   1   9 15266.8 559.291   6
   3   1   9 16001.9 678.937   1
   3   1   9 14000.5 647.636  16
   3   1  10 12411.5 520.491  14
   3   1  10 12413.7 509.257   6
   3   1  10 12776.5 577.282  26
   3   1  10 11964.9 599.235  16
   3   1  11 4081.44 267.811  13
   3   1  11 3559.57 295.256   9
   3   1  11 3841.95 281.808   6
   3   1  11 3663.72 304.740  26
   3   1  11 3823.31 333.277  16
   3   1  12 8299.21 438.099   9
   3   1  12 8873.36 407.338   6
   3   1  12 9612.83 473.184  26
   3   1  12 8874.35 480.486  16
   3   1  13 4572.52 296.030   9
   3   1  13 5341.35 321.749  26
   3   1  13 4873.69 273.269   6
   3   1  14 221.478 58.3071   6
   3   1  14 214.405 61.2718   9
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  -3   2   8 117059. 1796.07   3
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  -3   2   4 76555.6 1103.08   3
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   3   2  -1 26502.4 575.644   1
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   3   2   0 62014.0 971.566   1
   3   2   1 35590.1 680.369   1
   3   2   2 270378. 2855.64   1
   3   2   3 36320.5 740.114   1
   3   2   4 6294.62 310.634   1
   3   2   5 10980.9 436.037   1
   3   2   6 1017.21 141.907   1
   3   2   7 775.219 139.259   1
   3   2   8 21258.7 662.647  14
   3   2   8 21741.9 684.831  10
   3   2   8 21226.3 766.250   1
   3   2   8 21685.7 716.180  26
   3   2   8 20797.3 764.916  16
   3   2   9 3139.04 257.215  14
   3   2   9 3384.92 312.270   1
   3   2   9 3083.11 268.390  26
   3   2   9 3485.34 317.082  16
   3   2  10 7978.91 418.707   6
   3   2  10 8426.95 456.998  26
   3   2  10 8066.20 492.881  16
   3   2  11 2655.70 236.592   6
   3   2  11 2827.85 266.930  26
   3   2  11 3095.62 299.240  16
   3   2  12 3006.19 266.839   9
   3   2  12 4040.47 250.762  13
   3   2  12 3649.95 262.822   6
   3   2  12 3449.20 281.159  26
   3   2  12 3528.45 300.579  16
   3   2  13 1182.79 159.213   9
   3   2  13 1206.63 155.751  26
   3   2  13 1133.28 135.910   6
   3   2  14 1238.65 134.737   9
   3   2  14 1174.71 113.609   6
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  -3   3   4 13394.6 402.284   3
  -3   3   3 99160.1 1270.49   3
  -3   3   2 113232. 1319.92   3
   3   3  -2 108613. 1394.03   1
  -3   3   1 113057. 1249.01   3
   3   3  -1 108343. 1380.88   1
   3   3   0 83430.5 1162.42   1
  -3   3   0 88838.3 964.593   3
   3   3   1 3735.13 202.922   1
   3   3   2 16869.4 452.869   1
   3   3   3 4995.51 258.600   1
   3   3   4 29062.2 694.367   1
   3   3   5 14756.2 503.819   1
   3   3   6 10094.2 452.956   1
   3   3   7 19526.9 675.600   1
   3   3   8 4622.60 321.556  15
   3   3   8 3941.25 321.708   1
   3   3   8 4201.26 301.701  26
   3   3   8 3629.92 314.440  16
   3   3   9 8134.98 431.264  26
   3   3   9 7643.26 466.525  16
   3   3  10 19162.3 659.216   6
   3   3  10 20368.1 702.518  26
   3   3  11 743.145 138.324   6
   3   3  11 820.819 145.741  26
   3   3  11 945.536 173.946  16
   3   3  12 61.6731 54.6264  26
   3   3  12 30.6134 51.6153   6
   3   3  13 2559.77 197.268   6
   3   3  13 2602.29 228.866   9
   3   3  14 1087.01 108.591   6
   3   3  14 874.702 112.700   9
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  -3   4  10 14662.4 592.570  24
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  -3   4   9 4838.21 329.689  24
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  -3   4   8 6760.77 378.334   8
  -3   4   8 6601.90 373.641   3
  -3   4   8 7648.13 398.321  24
  -3   4   7 25622.4 716.480   3
  -3   4   6 334.860 82.6539   3
  -3   4   5 1606.65 155.779   3
  -3   4   4 2733.27 187.794   3
  -3   4   3 46432.7 793.958   3
   3   4  -3 46519.5 788.825   1
   3   4  -2 70528.7 1002.44   1
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   4  -4   1 13110.3 487.435   1
   4  -4   2 23610.4 581.724   4
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   4  -4   4 26084.5 735.875   1
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   4  -3   1 61623.5 1151.21   1
   4  -3   2 17910.1 571.941   1
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   4  -3   4 33037.3 846.740   1
   4  -3   5 5640.53 344.291   1
   4  -3   6 4094.41 302.447   1
   4  -3   6 4360.41 317.781   7
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   4  -3   8 1429.23 194.250  10
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   4  -1   3 3561.94 254.877   1
   4  -1   4 346.653 83.9699   1
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   4  -1   6 24175.5 775.743   1
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   4   0   3 16696.3 552.746   1
   4   0   4 47.9089 71.6044   1
   4   0   5 7803.61 415.239   1
   4   0   6 9488.89 479.305   1
   4   0   6 10015.4 454.711  10
   4   0   7 9341.97 508.554   1
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   4   0   8 131.195 76.5765  15
   4   0   8 103.841 68.0166  14
   4   0   8 82.5758 57.7985  10
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   4   0   8 298.338 105.778  26
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   4   0  10 25531.4 751.788  14
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   4   1  -8 31030.5 842.987  23
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   4   1  -2 46155.5 943.984   1
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   4   1   1 46510.6 926.519   1
   4   1   2 52356.7 1005.50   1
   4   1   3 3188.92 235.560   1
   4   1   4 573.007 109.426   1
   4   1   5 66455.7 1313.38   1
   4   1   6 28342.3 787.747  15
   4   1   6 29443.8 779.924  10
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   4   1   7 38208.2 974.428  15
   4   1   7 35857.4 911.035  10
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   4   1   8 13930.3 594.171  15
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   4   1   9 2543.81 243.566  10
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   4   1  10 4547.41 282.196   6
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   4   1  11 1679.94 190.383   9
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   4   2   1 61451.1 1078.05   1
   4   2   2 20197.1 585.518   1
   4   2   3 68785.7 1235.98   1
   4   2   4 13153.9 513.736   1
   4   2   5 7131.17 396.184   1
   4   2   6 38522.5 1013.91   1
   4   2   6 40266.8 961.690  15
   4   2   6 41379.2 933.094  10
   4   2   7 5989.59 404.956   1
   4   2   7 6410.43 385.672  15
   4   2   7 6264.67 358.894  10
   4   2   7 6665.27 359.795  14
   4   2   7 5914.46 418.113  16
   4   2   8 2463.24 231.726  10
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   4   2   8 2406.85 243.514  26
   4   2   8 1941.41 246.772  16
   4   2   9 1239.60 177.906  15
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   4   2   9 954.370 181.884  16
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   4   2  11 294.969 95.3864   9
   4   2  11 295.022 78.6001   6
   4   2  11 226.665 78.3275  26
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   4   2  12 3937.57 224.912   6
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   4   3  -4 20976.7 600.062   1
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   4   3  -3 7112.35 326.923   1
   4   3  -2 2650.90 194.371   1
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   4   3  -1 8299.62 343.998   1
   4   3   0 9686.14 376.973   1
   4   3   1 61563.0 1061.77   1
   4   3   2 15175.6 495.809   1
   4   3   3 3319.62 248.179   1
   4   3   4 31994.8 820.839   1
   4   3   5 5118.30 336.298   1
   4   3   6 3526.75 296.569   1
   4   3   6 3487.78 252.661  10
   4   3   6 3173.31 260.126  15
   4   3   7 5407.94 329.370  10
   4   3   7 5454.91 360.635  15
   4   3   7 5328.26 378.550   1
   4   3   7 5306.58 341.648  26
   4   3   7 5481.31 401.945  16
   4   3   8 2034.74 227.395  15
   4   3   8 1930.98 212.275  26
   4   3   8 1888.34 238.723  16
   4   3   9 9078.96 453.240  26
   4   3   9 8863.20 517.168  16
   4   3  10 7643.20 379.140   6
   4   3  10 7511.29 405.648  26
   4   3  10 6907.95 448.783  16
   4   3  11 10773.6 427.081   6
   4   3  11 10337.7 449.331  26
   4   3  11 11010.0 521.720  16
   4   3  12 5938.69 335.410   9
   4   3  12 6292.05 290.311   6
   4   3  12 6409.21 312.644  26
   4   3  12 6268.97 348.627  16
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   4   3  13 1238.60 129.331   9
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   4   4  -5 4887.91 281.581   1
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   4   4  -4 9869.35 386.827   1
   4   4  -3 23536.5 600.642   1
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   4   4  -2 19876.8 546.724   1
   4   4  -1 4224.00 238.992   1
   4   4   0 39449.2 793.203   1
   4   4   1 13832.5 456.057   1
   4   4   2 20368.2 588.079   1
   4   4   3 1455.47 162.470   1
   4   4   4 25141.2 718.635   1
   4   4   5 4851.06 322.195   1
   4   4   5 4203.77 289.350  15
   4   4   6 13949.2 587.348   1
   4   4   6 15457.6 540.720  10
   4   4   6 13764.7 556.089  15
   4   4   7 4137.04 314.651  15
   4   4   7 4437.91 339.978   1
   4   4   7 4559.44 306.664  26
   4   4   7 4191.45 341.155  16
   4   4   8 1206.81 179.361  15
   4   4   8 1229.63 161.435  26
   4   4   8 1081.62 187.039  16
   4   4   9 368.436 122.465  15
   4   4   9 357.026 92.4517  26
   4   4   9 293.217 120.169  16
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   4   4  10 6445.96 356.884  26
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   4   4  11 964.046 130.727   6
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   4   7   4 21732.4 690.458  15
   4   7   5 30456.1 838.759   1
   4   7   5 29882.4 846.095  15
   4   7   6 20637.0 708.540  15
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   5  -6   2 14276.0 542.367  12
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   5   1   1 39336.5 929.618   1
   5   1   2 1927.94 205.125   1
   5   1   3 1077.04 158.103   1
   5   1   4 1840.23 190.647  10
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   5   1   4 1616.74 204.064   1
   5   1   5 8510.44 477.130   1
   5   1   5 7756.97 417.671  15
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   5   5   4 35579.0 919.976  15
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   6   0   9 94.1711 52.4053   9
   6   0   9 49.8320 47.1241  15
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   6   0   9 92.9039 72.1118  16
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   6   3   1 11840.8 503.502  15
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   6   3   1 11790.2 515.389   1
   6   3   2 8733.83 434.918  15
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   6   3   4 2183.06 224.949  15
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   6   4   0 11235.9 480.960  15
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   6   4   1-3.22422 49.0445   1
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   7 -12  -5 2515.97 129.044  12
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   8   3   1 4629.65 275.020  15
   8   3   2 534.361 96.5615  15
   8   3   3 139.039 58.0844  15
   8   3   4 326.182 79.4210  15
   8   3   5 69.2526 46.5771  15
   8   3   5 55.8649 49.2270  16
   8   3   6 1574.80 129.180  15
   8   3   6 1812.82 132.729  16
   8   4  -7 806.407 91.5468  23
  -8   4   7 954.612 92.3939  17
   8   4  -6 4761.28 245.504  23
  -8   4   6 5456.73 234.556  17
   8   4  -5 670.385 106.620  23
   8   4  -4 1242.98 150.049  23
   8   4  -3 2119.41 193.082  23
   8   4  -2 396.293 98.4597  23
   8   4  -1 3581.48 259.122  23
   8   4   0 424.050 93.0976  15
   8   4   1 2986.68 216.514  15
   8   4   2 1629.14 161.028  15
   8   4   3 2464.96 195.575  15
   8   4   4 3478.99 220.416  15
   8   4   4 3607.83 221.242  16
   8   4   5 3823.13 213.066  15
   8   4   5 3941.88 209.210  16
   8   4   6 714.074 87.3387  15
   8   4   6 847.804 84.5984  16
   8   5  -5 1707.30 153.957  23
   8   5  -4 919.906 123.109  23
   8   5  -3 5085.30 288.122  23
   8   5  -2 1364.46 155.931  23
   8   5   1 614.445 98.3599  15
   8   5   2 2727.78 193.796  15
   8   5   3 695.112 101.730  15
   8   5   4 2023.23 163.673  15
   8   5   4 2069.84 153.493  16
   8   5   5 145.599 54.8465  15
   8   5   5 150.857 45.0483  16
   8   6   1 8.64755 40.3520  15
   8   6   2 1903.13 158.033  15
   8   6   3 652.349 96.6009  15
   8   6   3 524.502 81.0195  16
   8   6   4 1344.75 121.870  15
   8   6   4 1288.27 106.386  16
   8   6   5 828.273 86.1802  15
   8   7   2 1432.63 118.315  15
   8   7   3 584.342 76.0024  15
   8   7   4 1989.24 127.484  15
  -9  -4   2 1791.44 123.531  21
  -9  -4   1 2268.53 140.120  21
  -9  -4   0 1106.00 94.5654  21
  -9  -3   3 40.8592 42.8793  21
  -9  -3   2 251.246 56.4602  21
  -9  -3   1 122.724 54.2437  21
   9  -3   0 24.4413 28.8124  15
  -9  -3   0 122.507 43.0420  21
   9  -3   1 642.292 78.6227  15
   9  -2  -4 322.609 61.3252  23
   9  -2  -3 178.428 48.9715  23
  -9  -2   3 194.032 54.5971  21
  -9  -2   2 2092.17 145.096  21
  -9  -2   1 2611.19 161.933  21
   9  -2   0 425.014 62.9731  15
  -9  -2   0 514.638 71.2616  21
   9  -2   1 1615.05 119.259  15
  -9  -2  -1 2031.39 126.817  21
   9  -2   2 873.484 90.2179  15
   9  -1  -4 574.855 79.8047  23
   9  -1  -3 80.7847 43.5396  23
  -9  -1   3-31.8865 40.8102  21
   9  -1  -2 883.572 96.0671  23
  -9  -1   2 1139.05 110.077  21
  -9  -1   1 1955.18 141.437  21
   9  -1   0 81.4339 39.4077  15
  -9  -1   0 106.937 36.4788  21
   9  -1   1 945.149 94.5891  15
  -9  -1  -1 1242.72 101.292  21
   9  -1   2 3446.42 168.647  15
   9   0  -4 708.180 86.0284  23
   9   0  -3 2096.40 145.512  23
  -9   0   3 2031.46 138.477  21
  -9   0   2 1898.40 137.523  21
  -9   0   1 1444.06 124.217  21
  -9   0   0 1160.44 110.034  21
   9   0   1 4768.41 201.653  15
  -9   0  -1 5558.89 218.413  21
   9   0   2-25.3901 29.0211  15
   9   0   2 25.5496 31.9761  16
   9   1  -4 508.606 78.2620  23
   9   1  -3 26.8645 45.8869  23
  -9   1   3 85.5000 46.6690  21
  -9   1   2 824.928 91.5355  21
  -9   1   1 1936.16 141.491  21
  -9   1   0-2.13593 37.3905  21
  -9   1  -1 1072.93 98.6896  21
  -9   2   3 178.420 47.0897  21
  -9   2   2 1796.31 133.580  21
  -9   2   1 2547.14 158.826  21
  -9   2   0 505.836 71.3454  21
  -9   2  -1 2023.06 127.460  21
   9   2   2 871.865 91.6950  16
  -9   3   3-12.6180 29.2121  21
  -9   3   2 307.481 63.2988  21
  -9   3   1 376.807 67.9261  21
  -9   3   0 116.539 43.0454  21
  -9   3  -1 858.533 82.3405  21
  -9   4   2 1656.47 116.069  21
  -9   4   0 1079.90 92.9479  21
   0   0   0    0.00    0.00   0
TITL I_1-PhA in P2(1)
REM P2(1) (#4 in standard setting)
CELL 1.54184   7.363782  15.959101  12.651069  90.0000  94.1576  90.0000
ZERR    6.00   0.000104   0.000219   0.000140   0.0000   0.0012   0.0000
LATT -1
SYMM -x, y+1/2,-z
SFAC C H N O
UNIT 66.00 60.00 6.00 6.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              57300
_shelx_res_file
;
    I.res created by SHELXL-2014/8
TITL I in P2(1)
CELL 1.54184   7.3633  15.9520  12.6574  90.000  94.140  90.000
ZERR    2.00   0.0015   0.0032   0.0025   0.000   0.030   0.000
LATT -1
SYMM -X, 0.5+Y, -Z
SFAC C H O CL
UNIT 58 78 14 6
ACTA
CONF
MPLA 4 C1 C2 C3 C4 C5 C10
MPLA 5 C5 C6 C7 C9 C10 C8
EQIV $1 +x, +y, +z+1
EQIV $2 +x, +y, +z-1
EQIV $3 +x+1, +y, +z
EQIV $4 +x, +y, +z
RTAB O4H4 O4 H4_$4
RTAB H4O2 H4 O26_$1
RTAB O4O2 O4 O26_$1
RTAB O4O2 O4 H4 O26_$1
RTAB O2H2 O25 H25_$4
RTAB H2O5 H25 O56_$2
RTAB O2O5 O25 O56_$2
RTAB O2O5 O25 H25 O56_$2
RTAB C2H2 C23 H23A_$4
RTAB H2O2 H23A O26_$3
RTAB C2O2 C23 O26_$3
RTAB C2O2 C23 H23A O26_$3
RTAB C1H1 C1S H1SA_$4
RTAB H1O2 H1SA O26_$4
RTAB C1O2 C1S O26_$4
RTAB C1O2 C1S H1SA O26_$4
L.S. 4
BOND $H
FMAP 2
PLAN 20
WGHT    0.064300    0.439200
FVAR       8.22781
O1    3    0.525190    0.917136    0.585172    11.00000    0.08512    0.06627 =
         0.05459    0.02544    0.02209    0.03709
O2    3    1.002941    0.766281    0.217274    11.00000    0.04210    0.03837 =
         0.03448    0.00180    0.00889    0.00949
O3    3    1.188703    0.606700    0.228248    11.00000    0.04274    0.03659 =
         0.02870   -0.00197    0.00907    0.00432
O4    3    0.543075    0.820983    0.963007    11.00000    0.08001    0.07501 =
         0.03180   -0.00647    0.01118    0.02769
O25   3    1.043988    0.697127   -0.026180    11.00000    0.04322    0.08768 =
         0.02955    0.00978    0.00445    0.00460
O26   3    0.758378    0.733833    0.120105    11.00000    0.03728    0.09139 =
         0.05058   -0.00032    0.00295    0.01930
O56   3    0.708219    0.703528    0.846138    11.00000    0.04904    0.05050 =
         0.02620    0.00494    0.00296    0.01143
C1    1    0.521976    0.885182    0.671827    11.00000    0.04741    0.03481 =
         0.03868    0.00114    0.00535    0.00850
C2    1    0.376358    0.908854    0.739628    11.00000    0.04828    0.05851 =
         0.05273    0.00025    0.00638    0.02467
AFIX  43
H2A   2    0.304482    0.955064    0.720248    11.00000   -1.20000
AFIX   0
C3    1    0.342517    0.867876    0.826530    11.00000    0.03967    0.06860 =
         0.04727   -0.00811    0.01372    0.01383
AFIX  43
H3A   2    0.246286    0.885796    0.864571    11.00000   -1.20000
AFIX   0
C4    1    0.450866    0.794433    0.866531    11.00000    0.04676    0.05047 =
         0.03778   -0.00218    0.01874    0.00215
AFIX  13
H4B   2    0.366371    0.749442    0.882374    11.00000   -1.20000
AFIX   0
C5    1    0.583540    0.760289    0.788764    11.00000    0.03332    0.03905 =
         0.02464    0.00145    0.00539    0.00236
C6    1    0.577974    0.670452    0.765540    11.00000    0.03892    0.03506 =
         0.03288    0.00621    0.01032   -0.00167
AFIX  13
H6A   2    0.475036    0.639418    0.791177    11.00000   -1.20000
AFIX   0
C7    1    0.663406    0.633294    0.672571    11.00000    0.03924    0.02769 =
         0.03276    0.00248    0.00725   -0.00126
AFIX  23
H7A   2    0.571322    0.626394    0.614458    11.00000   -1.20000
H7B   2    0.711633    0.578304    0.691539    11.00000   -1.20000
AFIX   0
C8    1    0.816582    0.688553    0.636656    11.00000    0.02944    0.02917 =
         0.02267   -0.00004    0.00238    0.00033
AFIX  13
H8A   2    0.918205    0.688624    0.691103    11.00000   -1.20000
AFIX   0
C9    1    0.749625    0.778940    0.616565    11.00000    0.03138    0.02705 =
         0.02498   -0.00210    0.00466   -0.00026
AFIX  13
H9A   2    0.648354    0.774690    0.562180    11.00000   -1.20000
AFIX   0
C10   1    0.668743    0.822535    0.713961    11.00000    0.03216    0.03088 =
         0.02729   -0.00289    0.00815    0.00231
C11   1    0.895090    0.832927    0.567202    11.00000    0.04969    0.02726 =
         0.04379   -0.00644    0.02129   -0.00600
AFIX  23
H11A  2    0.844000    0.887693    0.549879    11.00000   -1.20000
H11B  2    0.997196    0.840805    0.619076    11.00000   -1.20000
AFIX   0
C12   1    0.964317    0.793849    0.466854    11.00000    0.04865    0.02901 =
         0.04053    0.00055    0.02112   -0.00103
AFIX  23
H12A  2    0.865828    0.792198    0.411698    11.00000   -1.20000
H12B  2    1.060678    0.828547    0.442011    11.00000   -1.20000
AFIX   0
C13   1    1.036155    0.705474    0.487490    11.00000    0.02645    0.03434 =
         0.02440   -0.00377    0.00395    0.00017
C14   1    0.881600    0.654378    0.532646    11.00000    0.03032    0.02585 =
         0.02463    0.00023    0.00300    0.00120
AFIX  13
H14A  2    0.777177    0.658846    0.480386    11.00000   -1.20000
AFIX   0
C15   1    0.945997    0.562908    0.528546    11.00000    0.05879    0.02910 =
         0.03978    0.00442    0.01540    0.00906
AFIX  23
H15A  2    0.843197    0.524821    0.520882    11.00000   -1.20000
H15B  2    1.020791    0.548335    0.592122    11.00000   -1.20000
AFIX   0
C16   1    1.058169    0.559834    0.429908    11.00000    0.04868    0.03353 =
         0.03929   -0.00072    0.01179    0.00946
AFIX  23
H16A  2    1.001494    0.522516    0.376738    11.00000   -1.20000
H16B  2    1.180866    0.540218    0.448977    11.00000   -1.20000
AFIX   0
C17   1    1.061371    0.650767    0.387542    11.00000    0.02883    0.03263 =
         0.02598   -0.00248    0.00080    0.00381
AFIX  13
H17A  2    0.947584    0.657071    0.343106    11.00000   -1.20000
AFIX   0
C18   1    1.206174    0.706219    0.565740    11.00000    0.03091    0.07547 =
         0.03690   -0.01694   -0.00116   -0.00290
AFIX 137
H18A  2    1.172047    0.722057    0.634748    11.00000   -1.50000
H18B  2    1.292863    0.745754    0.542181    11.00000   -1.50000
H18C  2    1.259646    0.651311    0.569094    11.00000   -1.50000
AFIX   0
C19   1    0.811644    0.874518    0.782254    11.00000    0.04698    0.04508 =
         0.03890   -0.01557    0.00851   -0.00912
AFIX 137
H19A  2    0.758968    0.893668    0.845126    11.00000   -1.50000
H19B  2    0.848571    0.921908    0.742257    11.00000   -1.50000
H19C  2    0.915748    0.840118    0.801607    11.00000   -1.50000
AFIX   0
C20   1    1.214070    0.668322    0.313108    11.00000    0.02804    0.04311 =
         0.02846   -0.00632    0.00282    0.00270
C21   1    1.409465    0.659563    0.363696    11.00000    0.02951    0.08327 =
         0.03995   -0.00521    0.00358    0.00724
AFIX 137
H21A  2    1.492581    0.654450    0.309004    11.00000   -1.50000
H21B  2    1.417633    0.610535    0.407766    11.00000   -1.50000
H21C  2    1.440117    0.708237    0.405887    11.00000   -1.50000
AFIX   0
C22   1    1.193900    0.750678    0.250134    11.00000    0.03444    0.04071 =
         0.03689   -0.00610    0.00725   -0.00523
AFIX  13
H22A  2    1.248666    0.797987    0.290249    11.00000   -1.20000
AFIX   0
C23   1    1.294107    0.731854    0.152855    11.00000    0.03532    0.04988 =
         0.03787   -0.00146    0.01122   -0.00818
AFIX  23
H23A  2    1.424942    0.730304    0.168661    11.00000   -1.20000
H23B  2    1.264511    0.771749    0.096385    11.00000   -1.20000
AFIX   0
C24   1    1.216413    0.645098    0.126478    11.00000    0.03054    0.04439 =
         0.02668   -0.00119    0.00673    0.00139
C25   1    1.023946    0.657940    0.073625    11.00000    0.03402    0.05168 =
         0.02840    0.00063    0.00724   -0.00104
C26   1    0.917861    0.721066    0.139583    11.00000    0.03612    0.04915 =
         0.03217    0.00871    0.00713    0.00493
C27   1    0.914002    0.577871    0.060708    11.00000    0.04760    0.06558 =
         0.05670   -0.01462    0.00007   -0.01285
AFIX 137
H27A  2    0.977716    0.538390    0.019681    11.00000   -1.50000
H27B  2    0.797451    0.590008    0.025068    11.00000   -1.50000
H27C  2    0.897158    0.554468    0.129189    11.00000   -1.50000
AFIX   0
C28   1    1.336684    0.589541    0.064555    11.00000    0.04403    0.06010 =
         0.03830   -0.00561    0.01325    0.00918
AFIX 137
H28A  2    1.454145    0.584444    0.102143    11.00000   -1.50000
H28B  2    1.350108    0.613827   -0.003837    11.00000   -1.50000
H28C  2    1.282192    0.535063    0.056027    11.00000   -1.50000
AFIX   0
C1S   1    0.609872    0.920863    0.208127    11.00000    0.09171    0.04799 =
         0.06009    0.00377    0.00940    0.01445
AFIX  13
H1SA  2    0.633314    0.863990    0.183187    11.00000   -1.20000
AFIX   0
CL1   4    0.417919    0.960884    0.135415    11.00000    0.10886    0.05978 =
         0.06321   -0.01650   -0.01276    0.01234
CL2   4    0.571820    0.916615    0.343549    11.00000    0.11010    0.08717 =
         0.06256    0.02390    0.01361    0.02764
CL3   4    0.800776    0.983406    0.189744    11.00000    0.10523    0.12231 =
         0.09036    0.02382    0.00846   -0.01862
H4    2    0.605165    0.785036    0.989368    11.00000    0.06284
H25   2    0.957603    0.692398   -0.059744    11.00000    0.05061
HKLF 4
REM  I in P2(1)
REM R1 =  0.0416 for    5622 Fo > 4sig(Fo)  and  0.0423 for all    5743 data
REM    365 parameters refined using      1 restraints
END
WGHT      0.0642      0.4392
REM Highest difference peak  0.405,  deepest hole -0.338,  1-sigma level  0.043
Q1    1   0.5252  0.9378  0.1415  11.00000  0.05    0.41
Q2    1   0.6495  0.9518  0.3593  11.00000  0.05    0.37
Q3    1   0.7023  0.7995  0.6594  11.00000  0.05    0.23
Q4    1   0.5100  0.7798  0.8216  11.00000  0.05    0.23
Q5    1   1.0672  0.6807  0.4359  11.00000  0.05    0.23
Q6    1   0.8872  0.9536  0.2281  11.00000  0.05    0.23
Q7    1   1.1245  0.6511  0.0964  11.00000  0.05    0.22
Q8    1   0.8341  1.0268  0.1874  11.00000  0.05    0.21
Q9    1   0.6021  0.8770  0.3130  11.00000  0.05    0.21
Q10   1   0.3311  0.9336  0.1673  11.00000  0.05    0.20
Q11   1   1.3134  0.6625  0.3417  11.00000  0.05    0.19
Q12   1   0.8097  0.8044  0.5864  11.00000  0.05    0.18
Q13   1   0.9685  0.6795  0.5212  11.00000  0.05    0.18
Q14   1   1.2744  0.6172  0.0978  11.00000  0.05    0.17
Q15   1   0.6165  0.7868  0.7489  11.00000  0.05    0.17
Q16   1   0.5801  0.9246  0.6386  11.00000  0.05    0.17
Q17   1   0.6152  0.6548  0.7123  11.00000  0.05    0.17
Q18   1   0.7282  0.6607  0.6440  11.00000  0.05    0.17
Q19   1   0.9246  0.8092  0.5219  11.00000  0.05    0.17
Q20   1   0.7728  0.7364  0.6282  11.00000  0.05    0.15
;
_shelx_res_checksum              34990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.5252(5) 0.9171(2) 0.5852(2) 0.0678(9) Uani d 1 . .
O O2 1.0029(3) 0.76628(14) 0.21727(16) 0.0380(5) Uani d 1 . .
O O3 1.1887(3) 0.60670(14) 0.22825(16) 0.0357(4) Uani d 1 . .
O O4 0.5431(5) 0.8210(2) 0.9630(2) 0.0619(8) Uani d 1 . .
O O25 1.0440(4) 0.6971(2) -0.02618(18) 0.0534(7) Uani d 1 . .
O O26 0.7584(3) 0.7338(2) 0.1201(2) 0.0598(7) Uani d 1 . .
O O56 0.7082(3) 0.70353(16) 0.84614(16) 0.0419(5) Uani d 1 . .
C C1 0.5220(5) 0.8852(2) 0.6718(3) 0.0402(7) Uani d 1 . .
C C2 0.3764(5) 0.9089(3) 0.7396(3) 0.0530(9) Uani d 1 . .
H H2A 0.3045 0.9551 0.7202 0.064 Uiso calc 1 . .
C C3 0.3425(5) 0.8679(3) 0.8265(3) 0.0513(9) Uani d 1 . .
H H3A 0.2463 0.8858 0.8646 0.062 Uiso calc 1 . .
C C4 0.4509(5) 0.7944(2) 0.8665(3) 0.0442(7) Uani d 1 . .
H H4B 0.3664 0.7494 0.8824 0.053 Uiso calc 1 . .
C C5 0.5835(4) 0.7603(2) 0.7888(2) 0.0322(6) Uani d 1 . .
C C6 0.5780(4) 0.6705(2) 0.7655(2) 0.0352(6) Uani d 1 . .
H H6A 0.4750 0.6394 0.7912 0.042 Uiso calc 1 . .
C C7 0.6634(4) 0.63329(18) 0.6726(2) 0.0330(6) Uani d 1 . .
H H7A 0.5713 0.6264 0.6145 0.040 Uiso calc 1 . .
H H7B 0.7116 0.5783 0.6915 0.040 Uiso calc 1 . .
C C8 0.8166(4) 0.68855(17) 0.63666(19) 0.0271(5) Uani d 1 . .
H H8A 0.9182 0.6886 0.6911 0.032 Uiso calc 1 . .
C C9 0.7496(4) 0.77894(17) 0.6166(2) 0.0277(5) Uani d 1 . .
H H9A 0.6484 0.7747 0.5622 0.033 Uiso calc 1 . .
C C10 0.6687(4) 0.82253(18) 0.7140(2) 0.0298(5) Uani d 1 . .
C C11 0.8951(5) 0.83293(19) 0.5672(3) 0.0394(7) Uani d 1 . .
H H11A 0.8440 0.8877 0.5499 0.047 Uiso calc 1 . .
H H11B 0.9972 0.8408 0.6191 0.047 Uiso calc 1 . .
C C12 0.9643(5) 0.79385(19) 0.4669(3) 0.0385(7) Uani d 1 . .
H H12A 0.8658 0.7922 0.4117 0.046 Uiso calc 1 . .
H H12B 1.0607 0.8285 0.4420 0.046 Uiso calc 1 . .
C C13 1.0362(3) 0.70547(18) 0.4875(2) 0.0283(5) Uani d 1 . .
C C14 0.8816(4) 0.65438(16) 0.53265(19) 0.0269(5) Uani d 1 . .
H H14A 0.7772 0.6588 0.4804 0.032 Uiso calc 1 . .
C C15 0.9460(5) 0.5629(2) 0.5285(3) 0.0420(7) Uani d 1 . .
H H15A 0.8432 0.5248 0.5209 0.050 Uiso calc 1 . .
H H15B 1.0208 0.5483 0.5921 0.050 Uiso calc 1 . .
C C16 1.0582(5) 0.5598(2) 0.4299(3) 0.0401(7) Uani d 1 . .
H H16A 1.0015 0.5225 0.3767 0.048 Uiso calc 1 . .
H H16B 1.1809 0.5402 0.4490 0.048 Uiso calc 1 . .
C C17 1.0614(4) 0.65077(18) 0.3875(2) 0.0292(5) Uani d 1 . .
H H17A 0.9476 0.6571 0.3431 0.035 Uiso calc 1 . .
C C18 1.2062(4) 0.7062(3) 0.5657(3) 0.0479(8) Uani d 1 . .
H H18A 1.1720 0.7221 0.6347 0.072 Uiso calc 1 . .
H H18B 1.2929 0.7458 0.5422 0.072 Uiso calc 1 . .
H H18C 1.2596 0.6513 0.5691 0.072 Uiso calc 1 . .
C C19 0.8116(5) 0.8745(2) 0.7823(3) 0.0434(7) Uani d 1 . .
H H19A 0.7590 0.8937 0.8451 0.065 Uiso calc 1 . .
H H19B 0.8486 0.9219 0.7423 0.065 Uiso calc 1 . .
H H19C 0.9157 0.8401 0.8016 0.065 Uiso calc 1 . .
C C20 1.2141(4) 0.6683(2) 0.3131(2) 0.0332(6) Uani d 1 . .
C C21 1.4095(4) 0.6596(3) 0.3637(3) 0.0509(9) Uani d 1 . .
H H21A 1.4926 0.6545 0.3090 0.076 Uiso calc 1 . .
H H21B 1.4176 0.6105 0.4078 0.076 Uiso calc 1 . .
H H21C 1.4401 0.7082 0.4059 0.076 Uiso calc 1 . .
C C22 1.1939(4) 0.7507(2) 0.2501(2) 0.0371(6) Uani d 1 . .
H H22A 1.2487 0.7980 0.2902 0.045 Uiso calc 1 . .
C C23 1.2941(4) 0.7319(2) 0.1529(3) 0.0406(7) Uani d 1 . .
H H23A 1.4249 0.7303 0.1687 0.049 Uiso calc 1 . .
H H23B 1.2645 0.7717 0.0964 0.049 Uiso calc 1 . .
C C24 1.2164(4) 0.6451(2) 0.1265(2) 0.0336(6) Uani d 1 . .
C C25 1.0239(4) 0.6579(2) 0.0736(2) 0.0378(6) Uani d 1 . .
C C26 0.9179(4) 0.7211(2) 0.1396(2) 0.0389(7) Uani d 1 . .
C C27 0.9140(6) 0.5779(3) 0.0607(3) 0.0568(9) Uani d 1 . .
H H27A 0.9777 0.5384 0.0197 0.085 Uiso calc 1 . .
H H27B 0.7975 0.5900 0.0251 0.085 Uiso calc 1 . .
H H27C 0.8972 0.5545 0.1292 0.085 Uiso calc 1 . .
C C28 1.3367(5) 0.5895(3) 0.0646(3) 0.0470(8) Uani d 1 . .
H H28A 1.4541 0.5844 0.1021 0.070 Uiso calc 1 . .
H H28B 1.3501 0.6138 -0.0038 0.070 Uiso calc 1 . .
H H28C 1.2822 0.5351 0.0560 0.070 Uiso calc 1 . .
C C1S 0.6099(7) 0.9209(3) 0.2081(4) 0.0664(11) Uani d 1 . .
H H1SA 0.6333 0.8640 0.1832 0.080 Uiso calc 1 . .
Cl Cl1 0.4179(2) 0.96088(8) 0.13542(10) 0.0782(4) Uani d 1 . .
Cl Cl2 0.5718(2) 0.91662(10) 0.34355(10) 0.0863(4) Uani d 1 . .
Cl Cl3 0.8008(3) 0.98341(14) 0.18974(14) 0.1059(5) Uani d 1 . .
H H4 0.605(7) 0.785(4) 0.989(4) 0.063(15) Uiso d 1 . .
H H25 0.958(7) 0.692(3) -0.060(4) 0.051(13) 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
O1 0.085(2) 0.0663(18) 0.0546(15) 0.0371(16) 0.0221(14) 0.0254(14)
O2 0.0421(11) 0.0384(11) 0.0345(10) 0.0095(9) 0.0089(8) 0.0018(9)
O3 0.0427(11) 0.0366(11) 0.0287(9) 0.0043(9) 0.0091(8) -0.0020(8)
O4 0.080(2) 0.075(2) 0.0318(12) 0.0277(17) 0.0112(12) -0.0065(12)
O25 0.0432(13) 0.088(2) 0.0295(11) 0.0046(13) 0.0045(10) 0.0098(12)
O26 0.0373(12) 0.091(2) 0.0506(14) 0.0193(13) 0.0029(10) -0.0003(14)
O56 0.0490(12) 0.0505(13) 0.0262(9) 0.0114(10) 0.0030(8) 0.0049(9)
C1 0.0474(17) 0.0348(15) 0.0387(15) 0.0085(13) 0.0053(13) 0.0011(12)
C2 0.0483(19) 0.059(2) 0.053(2) 0.0247(17) 0.0064(15) 0.0003(17)
C3 0.0397(17) 0.069(2) 0.0473(18) 0.0138(17) 0.0137(14) -0.0081(16)
C4 0.0468(17) 0.0505(19) 0.0378(16) 0.0021(15) 0.0187(13) -0.0022(13)
C5 0.0333(13) 0.0391(15) 0.0246(12) 0.0024(12) 0.0054(10) 0.0014(11)
C6 0.0389(14) 0.0351(14) 0.0329(13) -0.0017(12) 0.0103(11) 0.0062(11)
C7 0.0392(15) 0.0277(13) 0.0328(13) -0.0013(11) 0.0073(11) 0.0025(10)
C8 0.0294(12) 0.0292(13) 0.0227(11) 0.0003(10) 0.0024(9) 0.0000(9)
C9 0.0314(13) 0.0270(13) 0.0250(12) -0.0003(10) 0.0047(9) -0.0021(9)
C10 0.0322(13) 0.0309(13) 0.0273(12) 0.0023(11) 0.0081(10) -0.0029(10)
C11 0.0497(18) 0.0273(14) 0.0438(16) -0.0060(13) 0.0213(13) -0.0064(12)
C12 0.0487(17) 0.0290(14) 0.0405(16) -0.0010(12) 0.0211(13) 0.0006(11)
C13 0.0265(12) 0.0343(14) 0.0244(11) 0.0002(10) 0.0040(9) -0.0038(10)
C14 0.0303(12) 0.0259(13) 0.0246(11) 0.0012(10) 0.0030(9) 0.0002(9)
C15 0.059(2) 0.0291(15) 0.0398(15) 0.0091(14) 0.0154(14) 0.0044(12)
C16 0.0487(17) 0.0335(15) 0.0393(15) 0.0095(13) 0.0118(13) -0.0007(12)
C17 0.0288(12) 0.0326(14) 0.0260(12) 0.0038(10) 0.0008(9) -0.0025(10)
C18 0.0309(14) 0.075(2) 0.0369(15) -0.0029(16) -0.0012(11) -0.0169(16)
C19 0.0470(17) 0.0451(17) 0.0389(15) -0.0091(14) 0.0085(13) -0.0156(13)
C20 0.0280(12) 0.0431(16) 0.0285(12) 0.0027(11) 0.0028(10) -0.0063(11)
C21 0.0295(14) 0.083(3) 0.0400(16) 0.0072(16) 0.0036(12) -0.0052(17)
C22 0.0344(14) 0.0407(16) 0.0369(14) -0.0052(12) 0.0073(11) -0.0061(12)
C23 0.0353(15) 0.0499(18) 0.0379(15) -0.0082(13) 0.0112(12) -0.0015(13)
C24 0.0305(13) 0.0444(16) 0.0267(12) 0.0014(12) 0.0067(10) -0.0012(11)
C25 0.0340(14) 0.0517(18) 0.0284(13) -0.0010(13) 0.0072(10) 0.0006(12)
C26 0.0361(15) 0.0492(18) 0.0322(14) 0.0049(13) 0.0071(11) 0.0087(12)
C27 0.048(2) 0.066(2) 0.057(2) -0.0129(18) 0.0001(16) -0.0146(19)
C28 0.0440(17) 0.060(2) 0.0383(16) 0.0092(15) 0.0133(13) -0.0056(14)
C1S 0.092(3) 0.048(2) 0.060(2) 0.014(2) 0.009(2) 0.0038(19)
Cl1 0.1089(10) 0.0598(6) 0.0632(6) 0.0123(6) -0.0128(6) -0.0165(5)
Cl2 0.1101(10) 0.0872(9) 0.0626(6) 0.0276(8) 0.0136(6) 0.0239(6)
Cl3 0.1052(11) 0.1223(14) 0.0904(10) -0.0186(10) 0.0085(8) 0.0238(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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C26 O2 C22 . . 120.5(2) ?
C24 O3 C20 . . 110.5(2) ?
C4 O4 H4 . . 112(4) ?
C25 O25 H25 . . 109(4) ?
C5 O56 C6 . . 60.70(19) ?
O1 C1 C2 . . 118.9(3) ?
O1 C1 C10 . . 121.9(3) ?
C2 C1 C10 . . 119.2(3) ?
C3 C2 C1 . . 123.3(3) ?
C3 C2 H2A . . 118.3 ?
C1 C2 H2A . . 118.3 ?
C2 C3 C4 . . 123.1(3) ?
C2 C3 H3A . . 118.5 ?
C4 C3 H3A . . 118.5 ?
O4 C4 C3 . . 105.7(3) ?
O4 C4 C5 . . 111.8(3) ?
C3 C4 C5 . . 114.3(3) ?
O4 C4 H4B . . 108.3 ?
C3 C4 H4B . . 108.3 ?
C5 C4 H4B . . 108.3 ?
O56 C5 C6 . . 59.7(2) ?
O56 C5 C4 . . 108.1(2) ?
C6 C5 C4 . . 117.8(3) ?
O56 C5 C10 . . 116.2(2) ?
C6 C5 C10 . . 121.1(2) ?
C4 C5 C10 . . 118.2(3) ?
O56 C6 C5 . . 59.61(19) ?
O56 C6 C7 . . 113.8(2) ?
C5 C6 C7 . . 122.6(2) ?
O56 C6 H6A . . 116.1 ?
C5 C6 H6A . . 116.1 ?
C7 C6 H6A . . 116.1 ?
C6 C7 C8 . . 111.5(2) ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7B . . 109.3 ?
C8 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C7 C8 C14 . . 109.5(2) ?
C7 C8 C9 . . 110.8(2) ?
C14 C8 C9 . . 107.9(2) ?
C7 C8 H8A . . 109.5 ?
C14 C8 H8A . . 109.5 ?
C9 C8 H8A . . 109.5 ?
C8 C9 C11 . . 111.5(2) ?
C8 C9 C10 . . 114.9(2) ?
C11 C9 C10 . . 112.6(2) ?
C8 C9 H9A . . 105.6 ?
C11 C9 H9A . . 105.6 ?
C10 C9 H9A . . 105.6 ?
C5 C10 C1 . . 109.0(2) ?
C5 C10 C19 . . 107.0(2) ?
C1 C10 C19 . . 106.1(3) ?
C5 C10 C9 . . 113.1(2) ?
C1 C10 C9 . . 108.2(2) ?
C19 C10 C9 . . 113.2(2) ?
C12 C11 C9 . . 113.0(2) ?
C12 C11 H11A . . 109.0 ?
C9 C11 H11A . . 109.0 ?
C12 C11 H11B . . 109.0 ?
C9 C11 H11B . . 109.0 ?
H11A C11 H11B . . 107.8 ?
C13 C12 C11 . . 111.5(3) ?
C13 C12 H12A . . 109.3 ?
C11 C12 H12A . . 109.3 ?
C13 C12 H12B . . 109.3 ?
C11 C12 H12B . . 109.3 ?
H12A C12 H12B . . 108.0 ?
C12 C13 C18 . . 111.1(3) ?
C12 C13 C14 . . 107.2(2) ?
C18 C13 C14 . . 110.7(2) ?
C12 C13 C17 . . 116.1(2) ?
C18 C13 C17 . . 112.8(2) ?
C14 C13 C17 . . 98.0(2) ?
C8 C14 C15 . . 118.9(2) ?
C8 C14 C13 . . 114.5(2) ?
C15 C14 C13 . . 104.6(2) ?
C8 C14 H14A . . 106.0 ?
C15 C14 H14A . . 106.0 ?
C13 C14 H14A . . 106.0 ?
C14 C15 C16 . . 104.0(2) ?
C14 C15 H15A . . 111.0 ?
C16 C15 H15A . . 111.0 ?
C14 C15 H15B . . 111.0 ?
C16 C15 H15B . . 111.0 ?
H15A C15 H15B . . 109.0 ?
C15 C16 C17 . . 105.8(2) ?
C15 C16 H16A . . 110.6 ?
C17 C16 H16A . . 110.6 ?
C15 C16 H16B . . 110.6 ?
C17 C16 H16B . . 110.6 ?
H16A C16 H16B . . 108.7 ?
C20 C17 C16 . . 114.3(2) ?
C20 C17 C13 . . 121.9(2) ?
C16 C17 C13 . . 103.8(2) ?
C20 C17 H17A . . 105.1 ?
C16 C17 H17A . . 105.1 ?
C13 C17 H17A . . 105.1 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C10 C19 H19A . . 109.5 ?
C10 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C10 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O3 C20 C22 . . 101.0(2) ?
O3 C20 C21 . . 108.2(2) ?
C22 C20 C21 . . 110.2(3) ?
O3 C20 C17 . . 105.5(2) ?
C22 C20 C17 . . 115.1(2) ?
C21 C20 C17 . . 115.5(2) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O2 C22 C23 . . 108.6(2) ?
O2 C22 C20 . . 110.4(2) ?
C23 C22 C20 . . 102.6(3) ?
O2 C22 H22A . . 111.6 ?
C23 C22 H22A . . 111.6 ?
C20 C22 H22A . . 111.6 ?
C22 C23 C24 . . 99.3(2) ?
C22 C23 H23A . . 111.9 ?
C24 C23 H23A . . 111.9 ?
C22 C23 H23B . . 111.9 ?
C24 C23 H23B . . 111.9 ?
H23A C23 H23B . . 109.6 ?
O3 C24 C28 . . 109.7(3) ?
O3 C24 C23 . . 105.2(2) ?
C28 C24 C23 . . 114.9(3) ?
O3 C24 C25 . . 104.9(2) ?
C28 C24 C25 . . 114.1(3) ?
C23 C24 C25 . . 107.1(3) ?
O25 C25 C27 . . 111.3(3) ?
O25 C25 C24 . . 107.0(2) ?
C27 C25 C24 . . 113.8(3) ?
O25 C25 C26 . . 106.3(3) ?
C27 C25 C26 . . 108.6(3) ?
C24 C25 C26 . . 109.6(2) ?
O26 C26 O2 . . 117.3(3) ?
O26 C26 C25 . . 121.5(3) ?
O2 C26 C25 . . 121.1(3) ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
Cl1 C1S Cl3 . . 110.3(3) ?
Cl1 C1S Cl2 . . 110.3(3) ?
Cl3 C1S Cl2 . . 109.7(3) ?
Cl1 C1S H1SA . . 108.8 ?
Cl3 C1S H1SA . . 108.8 ?
Cl2 C1S H1SA . . 108.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.211(4) ?
O2 C26 . 1.338(4) ?
O2 C22 . 1.459(4) ?
O3 C24 . 1.454(3) ?
O3 C20 . 1.458(3) ?
O4 C4 . 1.418(5) ?
O4 H4 . 0.79(6) ?
O25 C25 . 1.427(4) ?
O25 H25 . 0.74(5) ?
O26 C26 . 1.200(4) ?
O56 C5 . 1.447(4) ?
O56 C6 . 1.448(4) ?
C1 C2 . 1.470(5) ?
C1 C10 . 1.539(4) ?
C2 C3 . 1.319(6) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.486(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.536(4) ?
C4 H4B . 0.9800 ?
C5 C6 . 1.463(4) ?
C5 C10 . 1.537(4) ?
C6 C7 . 1.496(4) ?
C6 H6A . 0.9800 ?
C7 C8 . 1.526(4) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C14 . 1.533(3) ?
C8 C9 . 1.539(4) ?
C8 H8A . 0.9800 ?
C9 C11 . 1.541(4) ?
C9 C10 . 1.570(3) ?
C9 H9A . 0.9800 ?
C10 C19 . 1.553(4) ?
C11 C12 . 1.535(4) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.522(4) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C18 . 1.539(4) ?
C13 C14 . 1.543(4) ?
C13 C17 . 1.559(4) ?
C14 C15 . 1.536(4) ?
C14 H14A . 0.9800 ?
C15 C16 . 1.547(4) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.547(4) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C20 . 1.544(4) ?
C17 H17A . 0.9800 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 C22 . 1.538(5) ?
C20 C21 . 1.538(4) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.511(4) ?
C22 H22A . 0.9800 ?
C23 C24 . 1.525(5) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C28 . 1.511(4) ?
C24 C25 . 1.537(4) ?
C25 C27 . 1.515(5) ?
C25 C26 . 1.554(4) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C1S Cl1 . 1.751(5) ?
C1S Cl3 . 1.753(6) ?
C1S Cl2 . 1.758(5) ?
C1S H1SA . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H4 O26 1_556 0.79(6) 2.10(6) 2.819(4) 151 y
O25 H25 O56 1_554 0.74(5) 2.12(5) 2.856(4) 169 y
C23 H23A O26 1_655 0.97 2.57 3.473(4) 154 y
C1S H1SA O26 1_555 0.98 2.43 3.393(6) 168 y
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
O1 C1 C2 C3 . . . . 168.0(4) ?
C10 C1 C2 C3 . . . . -13.6(6) ?
C1 C2 C3 C4 . . . . 1.4(7) ?
C2 C3 C4 O4 . . . . 113.0(4) ?
C2 C3 C4 C5 . . . . -10.3(6) ?
C6 O56 C5 C4 . . . . 112.2(3) ?
C6 O56 C5 C10 . . . . -112.2(3) ?
O4 C4 C5 O56 . . . . 46.6(4) ?
C3 C4 C5 O56 . . . . 166.5(3) ?
O4 C4 C5 C6 . . . . 111.2(3) ?
C3 C4 C5 C6 . . . . -128.8(3) ?
O4 C4 C5 C10 . . . . -88.0(4) ?
C3 C4 C5 C10 . . . . 32.0(4) ?
C5 O56 C6 C7 . . . . 115.1(3) ?
C4 C5 C6 O56 . . . . -95.6(3) ?
C10 C5 C6 O56 . . . . 104.1(3) ?
O56 C5 C6 C7 . . . . -100.4(3) ?
C4 C5 C6 C7 . . . . 164.0(3) ?
C10 C5 C6 C7 . . . . 3.8(5) ?
O56 C6 C7 C8 . . . . -43.7(3) ?
C5 C6 C7 C8 . . . . 24.3(4) ?
C6 C7 C8 C14 . . . . -172.2(2) ?
C6 C7 C8 C9 . . . . -53.3(3) ?
C7 C8 C9 C11 . . . . -173.0(2) ?
C14 C8 C9 C11 . . . . -53.1(3) ?
C7 C8 C9 C10 . . . . 57.3(3) ?
C14 C8 C9 C10 . . . . 177.2(2) ?
O56 C5 C10 C1 . . . . -172.3(2) ?
C6 C5 C10 C1 . . . . 118.8(3) ?
C4 C5 C10 C1 . . . . -41.4(4) ?
O56 C5 C10 C19 . . . . -58.1(3) ?
C6 C5 C10 C19 . . . . -126.9(3) ?
C4 C5 C10 C19 . . . . 72.9(3) ?
O56 C5 C10 C9 . . . . 67.3(3) ?
C6 C5 C10 C9 . . . . -1.6(4) ?
C4 C5 C10 C9 . . . . -161.8(3) ?
O1 C1 C10 C5 . . . . -149.7(4) ?
C2 C1 C10 C5 . . . . 32.0(4) ?
O1 C1 C10 C19 . . . . 95.4(4) ?
C2 C1 C10 C19 . . . . -82.9(4) ?
O1 C1 C10 C9 . . . . -26.4(5) ?
C2 C1 C10 C9 . . . . 155.4(3) ?
C8 C9 C10 C5 . . . . -28.7(3) ?
C11 C9 C10 C5 . . . . -157.8(2) ?
C8 C9 C10 C1 . . . . -149.5(2) ?
C11 C9 C10 C1 . . . . 81.3(3) ?
C8 C9 C10 C19 . . . . 93.2(3) ?
C11 C9 C10 C19 . . . . -35.9(3) ?
C8 C9 C11 C12 . . . . 53.6(3) ?
C10 C9 C11 C12 . . . . -175.6(3) ?
C9 C11 C12 C13 . . . . -55.3(4) ?
C11 C12 C13 C18 . . . . -65.2(3) ?
C11 C12 C13 C14 . . . . 55.9(3) ?
C11 C12 C13 C17 . . . . 164.2(3) ?
C7 C8 C14 C15 . . . . -55.9(3) ?
C9 C8 C14 C15 . . . . -176.6(3) ?
C7 C8 C14 C13 . . . . 179.6(2) ?
C9 C8 C14 C13 . . . . 58.9(3) ?
C12 C13 C14 C8 . . . . -60.3(3) ?
C18 C13 C14 C8 . . . . 61.1(3) ?
C17 C13 C14 C8 . . . . 179.2(2) ?
C12 C13 C14 C15 . . . . 167.9(2) ?
C18 C13 C14 C15 . . . . -70.8(3) ?
C17 C13 C14 C15 . . . . 47.4(3) ?
C8 C14 C15 C16 . . . . -161.5(3) ?
C13 C14 C15 C16 . . . . -32.3(3) ?
C14 C15 C16 C17 . . . . 3.4(3) ?
C15 C16 C17 C20 . . . . 161.1(3) ?
C15 C16 C17 C13 . . . . 26.1(3) ?
C12 C13 C17 C20 . . . . 71.2(3) ?
C18 C13 C17 C20 . . . . -58.6(4) ?
C14 C13 C17 C20 . . . . -175.1(2) ?
C12 C13 C17 C16 . . . . -158.1(3) ?
C18 C13 C17 C16 . . . . 72.1(3) ?
C14 C13 C17 C16 . . . . -44.4(3) ?
C24 O3 C20 C22 . . . . 18.6(3) ?
C24 O3 C20 C21 . . . . -97.2(3) ?
C24 O3 C20 C17 . . . . 138.7(2) ?
C16 C17 C20 O3 . . . . 56.0(3) ?
C13 C17 C20 O3 . . . . -177.9(2) ?
C16 C17 C20 C22 . . . . 166.4(2) ?
C13 C17 C20 C22 . . . . -67.5(3) ?
C16 C17 C20 C21 . . . . -63.3(4) ?
C13 C17 C20 C21 . . . . 62.7(4) ?
C26 O2 C22 C23 . . . . 38.6(4) ?
C26 O2 C22 C20 . . . . -73.1(3) ?
O3 C20 C22 O2 . . . . 75.4(3) ?
C21 C20 C22 O2 . . . . -170.3(2) ?
C17 C20 C22 O2 . . . . -37.6(3) ?
O3 C20 C22 C23 . . . . -40.2(3) ?
C21 C20 C22 C23 . . . . 74.1(3) ?
C17 C20 C22 C23 . . . . -153.2(2) ?
O2 C22 C23 C24 . . . . -71.4(3) ?
C20 C22 C23 C24 . . . . 45.4(3) ?
C20 O3 C24 C28 . . . . 133.8(3) ?
C20 O3 C24 C23 . . . . 9.7(3) ?
C20 O3 C24 C25 . . . . -103.1(3) ?
C22 C23 C24 O3 . . . . -34.1(3) ?
C22 C23 C24 C28 . . . . -154.9(3) ?
C22 C23 C24 C25 . . . . 77.2(3) ?
O3 C24 C25 O25 . . . . 178.9(3) ?
C28 C24 C25 O25 . . . . -60.9(4) ?
C23 C24 C25 O25 . . . . 67.4(3) ?
O3 C24 C25 C27 . . . . -57.7(3) ?
C28 C24 C25 C27 . . . . 62.4(4) ?
C23 C24 C25 C27 . . . . -169.3(3) ?
O3 C24 C25 C26 . . . . 64.1(3) ?
C28 C24 C25 C26 . . . . -175.8(3) ?
C23 C24 C25 C26 . . . . -47.4(3) ?
C22 O2 C26 O26 . . . . 176.1(3) ?
C22 O2 C26 C25 . . . . -7.0(4) ?
O25 C25 C26 O26 . . . . 72.9(4) ?
C27 C25 C26 O26 . . . . -46.8(4) ?
C24 C25 C26 O26 . . . . -171.7(3) ?
O25 C25 C26 O2 . . . . -103.9(3) ?
C27 C25 C26 O2 . . . . 136.4(3) ?
C24 C25 C26 O2 . . . . 11.5(4) ?

_cod_database_fobs_code 2243871