#------------------------------------------------------------------------------
#$Date: 2024-03-27 05:26:46 +0200 (Wed, 27 Mar 2024) $
#$Revision: 290679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023074.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_2023074
loop_
_publ_author_name
'Burkin, Gleb M.'
'Kvyatkovskaya, Elizaveta A.'
'Khrustalev, Victor N.'
'Hasanov, Khudayar I.'
'Sadikhova, Nurlana D.'
'Akkurt, Mehmet'
'Bhattarai, Ajaya'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
8-benzyl-1-[(4-methylphenyl)sulfonyl]-2,7,8,9-tetrahydro-1H-3,6:10,13-diepoxy-1,8-benzodiazacyclopentadecine
ethanol hemisolvate
;
_journal_coeditor_code VM2297
_journal_issue 4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024002275
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '2C31 H28 N2 O4 S, C2 H6 O'
_chemical_formula_moiety '2(C31 H28 N2 O4 S), C2 H6 O'
_chemical_formula_sum 'C64 H62 N4 O9 S2'
_chemical_formula_weight 1095.29
_chemical_name_systematic
'8-Benzyl-1-[(4-methylphenyl)sulfonyl]-2,7,8,9-tetrahydro-1H-3,6:10,13-diepoxy-1,8-benzodiazacyclopentadecine ethanol hemisolvate'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 73.831(2)
_cell_angle_beta 67.667(2)
_cell_angle_gamma 67.380(2)
_cell_formula_units_Z 1
_cell_length_a 10.7108(2)
_cell_length_b 11.7817(2)
_cell_length_c 12.9233(3)
_cell_measurement_reflns_used 29573
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 77.3
_cell_measurement_theta_min 3.7
_cell_volume 1375.62(5)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b
;
_computing_structure_solution
;
SHELXT2016/6 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\f and \w'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0354
_diffrn_reflns_av_unetI/netI 0.0207
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 41981
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.892
_diffrn_reflns_theta_min 3.743
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.393
_exptl_absorpt_correction_T_max 0.759
_exptl_absorpt_correction_T_min 0.696
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.322
_exptl_crystal_description prism
_exptl_crystal_F_000 578
_exptl_crystal_size_max 0.280
_exptl_crystal_size_mid 0.250
_exptl_crystal_size_min 0.210
_refine_diff_density_max 0.355
_refine_diff_density_min -0.378
_refine_ls_extinction_coef 0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.062
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 375
_refine_ls_number_reflns 5824
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.062
_refine_ls_R_factor_all 0.0351
_refine_ls_R_factor_gt 0.0341
_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^)+(0.0392P)^2^+0.6403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0873
_refine_ls_wR_factor_ref 0.0881
_reflns_number_gt 5577
_reflns_number_total 5824
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file vm2297.cif
_cod_data_source_block I
_cod_original_cell_volume 1375.62(6)
_cod_database_code 2023074
_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 0.696
_shelx_estimated_absorpt_t_max 0.759
_shelx_hkl_file
;
0 0 -1 530.66 16.78
0 0 -2 66.53 2.32
0 0 -2 71.01 3.06
0 0 -3 1.33 0.48
0 0 -3 1.10 0.18
0 0 -4 1151.16 37.56
0 0 -5 128.77 6.57
0 0 5 137.89 5.14
0 0 -6 32.00 3.06
0 0 6 31.42 1.95
0 0 6 33.75 2.72
0 0 7 41.98 2.51
0 0 -7 41.85 3.89
0 0 7 40.36 3.32
0 0 -8 178.61 7.09
0 0 -8 169.61 7.16
0 0 8 167.96 7.11
0 0 -8 175.51 9.75
0 0 -8 163.01 7.95
0 0 -8 180.12 7.31
0 0 8 176.97 8.54
0 0 -9 205.26 8.43
0 0 -9 198.67 8.57
0 0 -9 212.20 8.72
0 0 -9 204.66 11.54
0 0 9 225.64 8.74
0 0 -10 36.11 2.73
0 0 10 41.11 2.96
0 0 -10 35.29 2.91
0 0 -10 45.59 3.16
0 0 -10 30.70 4.34
0 0 -11 73.32 4.24
0 0 -11 75.30 4.51
0 0 11 80.97 4.55
0 0 -11 76.99 4.56
0 0 -11 84.84 4.69
0 0 -11 76.10 6.96
0 0 12 272.63 10.48
0 0 12 290.00 11.01
0 0 -12 257.53 10.44
0 0 -12 280.80 11.11
0 0 -12 282.61 11.07
0 0 -12 283.86 11.02
0 0 13 0.53 0.50
0 0 -13 0.76 0.44
0 0 -13 0.14 0.56
0 0 -13 0.15 0.56
0 0 -13 0.40 0.50
0 0 -13 0.42 0.62
0 0 -14 13.60 1.29
0 0 -14 13.05 1.38
0 0 14 12.21 1.24
0 0 -14 12.38 1.30
0 0 -14 11.92 1.26
0 0 -14 13.15 1.29
0 1 -14 3.41 0.71
0 1 -14 1.99 0.52
0 1 -14 2.92 0.65
0 1 -14 3.74 0.64
0 1 -14 1.96 0.54
0 1 -14 2.74 0.59
0 1 -13 52.28 3.20
0 1 -13 51.61 3.08
0 1 -13 49.05 3.07
0 1 -13 54.80 3.17
0 1 -13 45.62 3.01
0 1 -12 24.96 2.35
0 1 -12 25.51 2.26
0 1 -12 25.30 2.28
0 1 -12 22.62 2.23
0 1 -12 22.19 2.16
0 1 -11 4.55 1.06
0 -1 11 1.35 0.70
0 1 -11 3.87 1.63
0 1 -11 4.03 1.01
0 1 -11 5.81 1.23
0 1 -11 3.45 0.84
0 1 -11 3.85 1.02
0 1 -10 20.50 2.12
0 1 -10 20.55 2.10
0 1 -10 22.70 2.04
0 1 -10 21.53 2.24
0 1 -10 24.25 3.71
0 -1 9 19.92 1.79
0 1 -9 22.36 2.10
0 1 -9 18.45 1.78
0 1 -9 24.39 2.13
0 1 -9 22.39 3.47
0 1 -8 29.00 2.27
0 1 -8 30.95 2.18
0 -1 8 28.86 3.05
0 1 -8 33.19 2.41
0 -1 8 28.18 2.06
0 1 -8 28.44 3.56
0 -1 7 11.23 1.75
0 1 -7 15.61 2.38
0 -1 6 61.13 4.08
0 1 -6 63.88 4.62
0 1 -5 139.21 6.86
0 -1 5 131.65 6.36
0 -1 5 135.27 5.19
0 -1 4 18.73 1.76
0 1 -4 20.35 1.97
0 -1 3 585.32 18.79
0 1 -3 631.74 20.36
0 -1 3 626.98 20.04
0 -1 2 975.32 29.92
0 1 -2 1008.71 30.58
0 -1 2 998.85 29.97
0 -1 2 952.48 29.78
0 -1 2 884.13 29.74
0 -1 2 971.24 30.45
0 1 -1 1070.85 33.15
0 -1 1 995.70 32.90
0 -1 1 1035.87 33.21
0 -1 1 1054.82 33.05
0 -1 1 1048.01 32.94
0 -1 0 954.39 29.86
0 -1 -1 15.26 0.96
0 -1 -1 16.41 0.96
0 -1 -1 14.24 0.93
0 -1 -2 10.91 0.87
0 -1 -2 12.06 0.84
0 -1 -2 10.55 0.74
0 -1 -2 11.81 0.84
0 -1 -2 11.12 0.77
0 -1 -2 11.65 0.82
0 -1 -3 94.25 3.87
0 -1 -3 85.86 3.22
0 -1 -3 86.41 3.34
0 -1 -3 93.02 3.27
0 -1 -3 92.07 3.34
0 -1 -4 610.77 20.21
0 -1 -4 608.94 21.03
0 -1 -5 25.77 2.05
0 -1 -5 30.81 2.64
0 -1 -6 33.38 3.15
0 -1 -6 37.29 2.68
0 1 6 34.63 2.02
0 -1 -7 354.06 13.64
0 -1 -7 374.95 15.39
0 1 7 356.32 12.54
0 1 8 314.68 11.47
0 -1 -8 298.49 14.43
0 -1 -8 307.93 12.49
0 -1 -8 333.84 11.71
0 -1 -8 316.21 11.52
0 -1 -8 308.73 11.64
0 1 8 294.76 12.78
0 -1 -9 7.49 2.00
0 1 9 9.82 1.35
0 -1 -9 7.60 1.24
0 -1 -9 7.32 1.17
0 1 10 96.95 5.00
0 -1 -10 97.85 5.20
0 -1 -10 95.76 5.21
0 -1 -10 98.16 7.79
0 -1 -10 92.53 5.01
0 1 11 14.06 1.74
0 -1 -11 15.67 1.94
0 -1 -11 20.35 2.15
0 -1 -11 18.09 2.01
0 -1 -11 16.80 3.26
0 -1 -11 19.34 2.01
0 -1 -12 0.51 0.67
0 -1 -12 0.60 0.59
0 -1 -12 0.32 0.69
0 -1 -12 0.52 0.75
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0 1 13 4.57 0.85
0 -1 -13 4.82 1.12
0 -1 -13 3.99 0.85
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0 -1 -14 13.13 1.28
0 -1 -14 12.47 1.34
0 -1 -14 12.35 1.34
0 -1 -15 98.69 3.74
0 -1 -15 90.59 3.61
0 -1 -15 89.35 3.63
0 2 -14 14.56 1.26
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0 2 -14 15.62 1.22
0 2 -14 13.49 1.01
0 2 -13 9.43 1.17
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0 2 -13 10.13 1.30
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0 2 -12 130.61 6.04
0 -2 12 115.99 5.74
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0 2 -10 119.32 5.96
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0 2 -8 9.77 1.29
0 -2 8 10.69 1.28
0 2 -8 10.88 1.32
0 -2 8 11.65 1.43
0 -2 8 8.13 1.74
0 2 -8 9.73 2.19
0 -2 7 0.57 0.38
0 -2 7 1.02 0.78
0 2 -7 0.33 0.58
0 -2 6 37.09 2.31
0 -2 6 39.94 3.34
0 2 -6 36.71 3.55
0 -2 5 134.88 5.38
0 2 -5 137.67 7.10
0 -2 5 148.88 6.99
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0 -2 4 177.69 7.90
0 -2 3 199.38 7.44
0 2 -3 205.43 8.14
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0 -2 3 196.53 7.21
0 -2 3 214.77 7.55
0 -2 3 192.99 8.02
0 -2 2 1892.65 57.31
0 2 -2 1858.86 57.56
0 -2 2 1797.65 57.04
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0 -2 2 1826.54 57.66
0 -2 2 1766.08 57.04
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0 -2 1 5867.94 174.94
0 -2 1 5602.16 174.67
0 -2 1 5391.50 174.88
0 -2 1 5628.39 174.63
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0 -2 -1 889.07 28.28
0 -2 -2 141.32 5.61
0 -2 -2 135.56 5.43
0 -2 -2 136.24 5.47
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0 -2 -2 141.40 5.53
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0 -2 -3 2312.35 70.23
0 -2 -3 2293.55 70.51
0 -2 -3 2363.18 70.40
0 -2 -3 2125.31 70.15
0 -2 -4 172.14 6.55
0 -2 -4 186.55 6.83
0 -2 -4 188.20 7.21
0 -2 -4 191.29 6.79
0 -2 -4 166.37 6.53
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0 2 6 54.29 2.66
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0 -2 -8 86.77 4.38
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0 -2 -8 81.00 4.99
0 2 8 84.54 4.19
0 -2 -8 89.18 6.49
0 -2 -9 143.92 6.70
0 -2 -9 142.55 6.59
0 -2 -9 138.45 9.18
0 -2 -9 145.06 6.65
0 2 9 151.84 6.53
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0 -2 -10 496.43 17.57
0 -2 -10 440.48 16.97
0 -2 -10 467.38 21.33
0 2 10 469.87 17.10
0 -2 -10 479.39 17.45
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0 -2 -11 3.22 1.01
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0 -2 -12 59.12 3.88
0 -2 -12 64.14 4.11
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0 -2 -13 0.39 0.46
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0 2 13 0.26 0.42
0 -2 -13 0.39 0.49
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0 -2 -14 199.76 7.65
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0 -2 -15 9.18 0.78
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0 3 -13 26.25 1.85
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0 3 -13 27.93 1.95
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0 3 -11 52.71 3.44
0 3 -11 50.79 3.21
0 3 -11 46.12 3.09
0 3 -11 48.41 3.18
0 3 -11 48.20 3.24
0 3 -10 0.16 0.53
0 3 -10 -0.47 1.16
0 3 -10 1.53 0.69
0 -3 10 -0.12 0.39
0 3 -10 -0.30 0.61
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0 -3 10 -0.12 0.39
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0 3 -9 1.20 0.59
0 3 -9 2.01 0.71
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0 3 -8 223.23 8.86
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0 -3 8 214.42 8.41
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0 -3 8 219.33 8.92
0 3 -8 220.08 8.76
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0 3 -7 85.52 6.22
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0 3 -7 76.19 3.82
0 3 -7 73.82 3.83
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0 -3 7 75.16 3.89
0 -3 7 79.85 4.03
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0 3 -5 2.73 1.02
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0 -3 4 161.56 7.62
0 3 -4 162.90 7.67
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0 -3 2 716.67 23.68
0 -3 2 719.76 24.28
0 -3 2 714.89 23.65
0 -3 2 721.29 24.06
0 3 -2 720.36 23.87
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0 -3 0 1041.71 34.43
0 -3 -1 1364.52 43.32
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0 -3 -2 341.09 12.92
0 -3 -2 352.44 12.82
0 -3 -2 349.34 13.02
0 -3 -2 387.81 13.01
0 -3 -3 1.81 0.62
0 -3 -3 1.98 0.60
0 -3 -3 3.65 0.82
0 -3 -3 2.26 0.63
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0 -3 -4 1061.73 33.55
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0 -3 -7 1.60 0.71
0 3 7 0.46 0.37
0 -3 -8 244.59 9.70
0 3 8 273.26 9.65
0 -3 -8 246.11 10.87
0 -3 -8 254.55 9.87
0 -3 -8 236.75 9.72
0 -3 -8 257.23 9.57
0 -3 -8 256.76 9.83
0 -3 -8 240.66 9.63
0 -3 -9 8.90 1.43
0 -3 -9 7.06 1.16
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0 -3 -10 81.97 4.64
0 -3 -10 76.71 4.47
0 -3 -10 76.94 4.57
0 -3 -10 75.93 4.55
0 3 10 83.77 4.38
0 -3 -11 104.50 5.79
0 -3 -11 100.57 5.17
0 -3 -11 102.94 5.47
0 -3 -11 103.59 5.27
0 -3 -11 98.33 5.46
0 -3 -11 95.01 5.21
0 -3 -11 104.85 5.56
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-3 -9 -4 137.05 9.53
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-3 -10 6 75.06 3.41
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-3 -10 -9 59.05 3.77
-3 -10 -9 56.74 3.79
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-3 -11 1 105.88 5.47
-3 -11 1 113.21 5.47
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-3 -11 -4 27.79 2.62
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-3 -11 -6 32.69 2.72
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-3 -11 -6 31.58 2.83
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-3 -11 -6 36.97 2.89
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-3 -11 -6 33.14 2.89
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-3 -11 -6 29.33 2.41
-3 -11 -6 33.08 2.79
-3 -11 -6 28.42 2.64
-3 -11 -6 28.30 4.24
-3 -11 -6 35.71 2.81
-3 -11 -6 33.04 2.88
-3 -11 -6 31.73 2.69
-3 -11 -7 20.94 2.21
-3 -11 -7 26.36 2.53
-3 -11 -7 18.64 2.05
-3 -11 -7 20.97 2.37
-3 -11 -7 22.46 2.26
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-3 -11 -7 23.13 2.28
-3 -11 -7 30.90 2.65
-3 -11 -7 26.59 2.43
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-3 -11 -7 24.22 2.20
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-3 -11 -8 15.69 1.84
-3 -11 -8 16.22 1.95
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10 0 2 52.74 3.37
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10 0 4 29.77 2.48
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10 0 5 8.59 1.21
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10 0 5 9.63 1.28
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10 0 6 10.33 1.31
10 0 6 11.87 1.54
10 0 6 12.37 1.59
10 0 6 11.80 1.49
10 0 6 11.50 1.53
10 0 6 11.55 1.54
10 0 6 10.53 1.52
10 0 6 9.87 1.45
10 0 7 88.05 4.42
10 0 7 91.12 4.63
10 0 7 84.12 4.53
10 0 7 91.31 4.63
10 0 7 97.16 4.93
10 0 7 92.64 4.74
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10 1 4 108.96 5.25
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10 1 4 118.59 5.75
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10 1 5 47.45 2.94
10 1 5 47.55 3.38
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10 1 6 142.62 6.65
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-10 -1 -7 10.63 1.20
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-10 -1 -8 148.09 6.41
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-10 -1 -13 37.51 1.75
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10 2 1 51.28 3.46
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-10 -2 -2 38.72 2.77
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-10 -2 -3 40.72 2.87
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10 5 2 375.73 19.22
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10 5 3 127.21 10.34
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-10 -5 -3 157.24 10.23
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10 5 6 87.94 5.04
-10 -5 -6 98.59 5.13
-10 -5 -6 102.58 5.05
-10 -5 -6 100.89 7.99
10 5 6 96.53 5.24
10 5 6 77.94 7.05
10 5 6 89.41 8.01
10 5 6 80.74 7.90
10 5 6 99.42 5.23
10 5 7 1.00 0.72
-10 -5 -7 0.95 0.67
10 5 7 1.71 0.82
10 5 7 1.20 0.68
-10 -5 -7 1.02 0.59
-10 -5 -7 2.37 1.36
-10 -5 -7 1.34 0.69
-10 -5 -7 0.52 0.75
10 5 7 1.68 1.39
10 5 7 3.81 0.98
10 5 7 0.54 0.55
-10 -5 -7 0.47 0.67
10 5 8 1.76 0.69
-10 -5 -8 1.37 0.61
10 5 8 2.54 0.84
10 5 8 1.36 0.71
-10 -5 -8 1.54 0.74
-10 -5 -8 2.65 0.82
-10 -5 -8 1.13 0.69
-10 -5 -9 137.78 5.93
-10 -5 -9 133.17 5.82
10 5 9 132.15 6.02
10 5 9 129.14 6.07
-10 -5 -9 125.59 6.03
-10 -5 -9 127.74 5.80
10 5 10 3.81 0.97
-10 -5 -10 3.66 0.76
10 5 10 2.50 0.68
10 5 10 2.48 0.72
10 5 11 32.76 2.32
-10 -5 -11 42.41 2.73
10 5 11 40.28 2.79
10 5 12 5.74 0.99
-10 -5 -12 4.37 0.86
10 5 12 6.32 1.04
-10 -5 -13 53.74 2.87
10 5 13 56.75 2.96
10 5 13 56.00 2.95
-10 -5 -14 32.12 1.80
10 5 14 35.39 1.80
10 6 -5 0.65 0.26
-10 -6 4 4.87 0.65
10 6 -4 4.31 0.72
10 6 -4 5.11 0.73
-10 -6 4 3.77 0.46
10 6 -4 5.87 0.73
10 6 -4 4.73 0.75
-10 -6 3 142.85 5.51
10 6 -3 130.23 5.61
-10 -6 3 128.10 5.11
10 6 -3 134.97 5.73
10 6 -3 135.90 5.55
-10 -6 2 69.72 3.57
-10 -6 2 69.20 3.36
10 6 -2 71.86 3.87
10 6 -2 72.21 3.75
-10 -6 1 5.99 1.00
-10 -6 1 7.06 0.97
10 6 -1 8.09 1.22
10 6 -1 7.39 1.19
10 6 0 0.44 0.58
10 6 0 0.12 0.33
-10 -6 0 0.45 0.36
-10 -6 0 -0.11 0.38
-10 -6 0 0.22 0.41
10 6 0 -0.15 0.49
10 6 0 0.49 0.62
-10 -6 0 -0.13 0.45
-10 -6 -1 32.60 2.38
10 6 1 31.36 2.64
10 6 1 33.83 2.67
-10 -6 -1 35.45 2.49
10 6 1 27.13 2.36
10 6 1 31.48 2.49
-10 -6 -1 32.76 2.43
-10 -6 -1 30.11 2.40
-10 -6 -1 26.36 2.06
10 6 2 1.25 0.60
-10 -6 -2 1.81 0.63
10 6 2 2.96 0.95
-10 -6 -2 2.08 0.64
10 6 2 1.64 0.76
-10 -6 -2 2.43 0.78
10 6 2 2.31 0.81
-10 -6 -2 1.60 0.66
-10 -6 -2 1.36 0.65
-10 -6 -3 94.72 7.81
-10 -6 -3 101.67 5.14
10 6 3 94.63 5.13
10 6 3 90.04 8.18
-10 -6 -3 94.00 4.66
10 6 3 91.60 5.12
-10 -6 -3 98.55 4.97
10 6 3 101.39 5.28
-10 -6 -3 92.00 7.60
10 6 3 79.20 7.60
10 6 3 78.58 7.47
-10 -6 -3 105.51 5.12
-10 -6 -4 62.57 3.67
10 6 4 50.13 6.01
-10 -6 -4 51.36 3.39
10 6 4 52.19 3.57
10 6 4 52.41 3.60
-10 -6 -4 54.60 5.73
-10 -6 -4 59.16 3.56
10 6 4 51.73 3.57
10 6 4 45.34 5.46
10 6 4 43.99 5.51
-10 -6 -4 44.58 5.29
-10 -6 -5 46.81 5.39
-10 -6 -5 53.62 3.50
10 6 5 52.62 3.56
10 6 5 44.69 5.60
10 6 5 53.67 3.54
-10 -6 -5 56.36 5.84
-10 -6 -5 50.01 3.33
10 6 5 51.16 3.57
10 6 5 39.69 5.06
10 6 5 57.53 6.19
-10 -6 -5 47.53 3.30
10 6 6 23.98 4.06
10 6 6 37.32 2.92
-10 -6 -6 37.33 2.83
10 6 6 37.86 2.93
10 6 6 32.55 2.68
-10 -6 -6 31.18 4.36
10 6 6 30.65 2.73
10 6 6 33.60 4.43
10 6 6 38.42 5.07
-10 -6 -6 37.19 4.71
-10 -6 -6 43.00 2.98
-10 -6 -7 325.71 12.12
10 6 7 315.44 16.68
10 6 7 322.35 12.38
-10 -6 -7 318.65 12.18
10 6 7 312.36 12.15
10 6 7 298.60 16.39
-10 -6 -7 277.46 15.96
-10 -6 -7 305.63 15.94
-10 -6 -7 336.00 12.24
-10 -6 -7 318.62 12.04
10 6 7 321.70 12.36
-10 -6 -7 285.00 15.61
10 6 8 3.69 0.92
-10 -6 -8 5.14 1.08
10 6 8 5.47 1.17
-10 -6 -8 3.83 0.90
-10 -6 -8 5.05 1.04
10 6 8 2.41 0.81
-10 -6 -8 3.49 0.90
10 6 8 3.98 1.00
-10 -6 -9 215.40 8.57
-10 -6 -9 222.81 8.64
10 6 9 206.23 8.55
-10 -6 -9 220.30 8.90
10 6 9 226.98 9.14
-10 -6 -9 205.19 8.47
10 6 9 213.63 8.73
10 6 10 28.78 2.17
-10 -6 -10 33.88 2.45
10 6 10 33.09 2.65
-10 -6 -10 32.09 2.23
-10 -6 -11 9.61 1.24
10 6 11 8.33 1.28
10 6 12 0.24 0.43
-10 -6 -12 0.20 0.44
10 6 13 62.73 3.11
10 6 13 65.83 3.11
10 6 14 60.54 2.71
10 6 14 58.62 2.64
-10 -7 4 0.27 0.24
10 7 -4 0.13 0.30
10 7 -4 0.56 0.33
-10 -7 4 0.11 0.23
10 7 -4 0.39 0.31
-10 -7 3 7.59 0.84
10 7 -3 8.47 0.91
-10 -7 3 8.87 0.99
-10 -7 3 9.87 1.05
10 7 -3 7.59 1.00
-10 -7 2 78.22 3.60
10 7 -2 73.63 3.67
-10 -7 2 75.88 3.73
10 7 -2 81.17 4.02
10 7 -2 72.37 3.83
-10 -7 1 200.49 7.80
10 7 -1 198.54 8.11
10 7 -1 201.49 8.01
-10 -7 1 204.19 8.03
10 7 -1 206.02 8.34
10 7 0 41.48 2.83
-10 -7 0 38.66 2.53
10 7 0 41.13 2.85
-10 -7 0 45.49 2.85
10 7 0 48.41 3.22
-10 -7 0 45.48 2.87
-10 -7 0 44.68 2.73
-10 -7 0 41.24 2.56
10 7 0 40.47 2.63
10 7 1 -0.16 0.62
-10 -7 -1 -0.13 0.45
-10 -7 -1 0.78 0.55
10 7 1 -0.14 0.43
-10 -7 -1 -0.13 0.41
-10 -7 -1 0.14 0.58
-10 -7 -1 0.12 0.41
10 7 1 -0.15 0.49
10 7 1 0.27 0.41
-10 -7 -1 0.12 0.44
-10 -7 -1 -0.54 0.58
-10 -7 -1 -0.39 0.45
-10 -7 -2 7.31 1.19
10 7 2 7.89 1.28
-10 -7 -2 8.30 1.25
10 7 2 6.18 1.23
-10 -7 -2 7.36 1.15
-10 -7 -2 7.27 1.12
-10 -7 -2 5.07 0.97
10 7 2 8.03 1.29
-10 -7 -2 6.44 1.15
-10 -7 -2 7.60 1.23
10 7 2 9.03 1.23
-10 -7 -3 18.62 1.90
-10 -7 -3 19.28 1.92
10 7 3 21.48 2.06
-10 -7 -3 19.01 1.99
-10 -7 -3 17.93 1.79
10 7 3 18.76 1.99
-10 -7 -3 17.59 1.70
-10 -7 -3 15.54 1.60
-10 -7 -3 18.76 1.87
-10 -7 -4 212.67 8.56
-10 -7 -4 194.30 7.86
10 7 4 194.13 8.42
-10 -7 -4 190.79 7.80
-10 -7 -4 209.21 8.35
10 7 4 208.87 8.49
-10 -7 -4 191.93 11.92
-10 -7 -4 204.49 8.42
-10 -7 -4 194.93 11.95
-10 -7 -4 179.16 7.83
10 7 5 9.82 1.51
-10 -7 -5 14.32 1.69
-10 -7 -5 10.11 1.27
-10 -7 -5 12.07 1.37
10 7 5 12.00 1.60
-10 -7 -5 12.41 1.64
-10 -7 -5 17.40 3.29
-10 -7 -5 11.13 2.65
-10 -7 -5 13.59 1.73
-10 -7 -5 13.92 1.68
-10 -7 -6 89.48 7.73
10 7 6 101.36 5.17
10 7 6 90.55 4.93
-10 -7 -6 108.67 5.30
-10 -7 -6 88.50 7.66
-10 -7 -7 2.26 0.68
-10 -7 -7 2.25 0.78
10 7 7 1.71 0.72
10 7 7 3.03 0.82
10 7 7 2.86 0.89
-10 -7 -7 3.04 0.84
-10 -7 -7 2.18 0.84
10 7 8 3.34 0.86
-10 -7 -8 4.10 0.92
-10 -7 -8 3.68 0.94
10 7 8 2.69 0.97
10 7 8 2.87 0.79
-10 -7 -8 2.72 0.79
-10 -7 -8 4.41 1.04
10 7 8 4.83 1.03
-10 -7 -9 37.99 2.66
-10 -7 -9 40.01 2.86
10 7 9 40.04 3.01
-10 -7 -9 41.46 2.80
-10 -7 -9 41.83 2.77
10 7 9 42.97 2.90
-10 -7 -10 42.24 2.67
10 7 10 42.44 3.02
-10 -7 -10 43.88 2.69
10 7 11 1.20 0.65
-10 -7 -12 85.31 4.18
10 7 12 88.13 4.12
-10 -7 -12 86.77 4.03
-10 -7 -12 75.48 3.66
10 7 13 16.46 1.33
-10 -7 -13 15.05 1.15
-10 -7 -13 15.01 1.42
10 7 13 14.17 1.34
-10 -7 -14 16.59 1.24
10 7 14 10.65 0.90
-10 -8 4 4.82 0.50
10 8 -3 34.11 1.94
-10 -8 3 34.74 1.92
10 8 -3 33.74 1.99
-10 -8 3 33.08 1.91
-10 -8 3 31.44 1.75
10 8 -2 9.17 1.08
-10 -8 2 10.76 1.16
-10 -8 2 9.23 1.08
10 8 -2 8.36 1.08
-10 -8 2 9.89 1.05
10 8 -2 9.11 0.89
10 8 -1 0.66 0.51
-10 -8 1 0.10 0.40
10 8 -1 0.27 0.36
10 8 -1 0.86 0.52
-10 -8 1 -0.11 0.42
-10 -8 1 0.33 0.42
10 8 0 1.42 0.59
10 8 0 0.28 0.51
-10 -8 0 0.99 0.56
-10 -8 0 2.33 0.68
-10 -8 0 0.11 0.37
10 8 0 1.19 0.55
-10 -8 -1 89.55 4.61
-10 -8 -1 99.34 4.71
10 8 1 104.57 5.03
-10 -8 -1 91.19 4.52
10 8 1 93.33 4.50
10 8 1 88.20 4.45
-10 -8 -1 92.85 4.51
-10 -8 -1 93.26 4.61
-10 -8 -1 96.13 4.61
10 8 1 88.71 4.52
-10 -8 -1 90.23 4.45
-10 -8 -2 5.18 0.93
-10 -8 -2 4.11 0.89
10 8 2 3.11 0.81
-10 -8 -2 5.58 1.00
10 8 2 4.93 1.06
-10 -8 -2 4.78 0.97
-10 -8 -2 3.41 0.85
-10 -8 -2 3.91 0.94
-10 -8 -2 4.01 0.89
-10 -8 -2 5.21 1.05
-10 -8 -3 253.26 10.00
-10 -8 -3 249.00 9.87
10 8 3 258.48 10.02
-10 -8 -3 240.68 9.51
-10 -8 -3 242.86 9.52
10 8 3 242.80 9.62
-10 -8 -3 256.81 9.89
-10 -8 -3 240.94 9.54
-10 -8 -3 247.48 9.97
-10 -8 -4 218.27 8.46
-10 -8 -4 211.14 8.72
-10 -8 -4 217.19 8.63
-10 -8 -4 211.49 8.68
-10 -8 -4 206.51 8.41
-10 -8 -4 201.36 8.29
10 8 4 205.18 8.61
-10 -8 -4 210.09 8.29
-10 -8 -4 200.18 8.69
10 8 4 195.19 8.36
-10 -8 -5 38.48 2.84
10 8 5 39.16 2.77
-10 -8 -5 36.05 2.58
-10 -8 -5 40.47 2.95
-10 -8 -5 34.26 2.51
-10 -8 -5 36.45 2.84
10 8 5 39.67 2.77
-10 -8 -5 32.85 2.59
-10 -8 -6 2.19 0.79
-10 -8 -6 1.51 0.64
10 8 6 3.27 0.88
-10 -8 -6 2.93 0.71
-10 -8 -6 2.11 0.90
10 8 6 2.32 0.72
10 8 7 30.39 2.30
10 8 7 34.93 2.77
-10 -8 -7 27.96 2.39
10 8 7 34.19 2.57
-10 -8 -7 34.74 2.71
-10 -8 -7 31.57 2.54
-10 -8 -7 32.66 2.55
-10 -8 -7 33.20 2.62
-10 -8 -7 28.93 2.25
-10 -8 -8 84.39 4.36
-10 -8 -8 75.90 4.16
10 8 8 76.19 4.39
-10 -8 -8 74.05 4.12
-10 -8 -8 72.69 4.16
-10 -8 -9 18.51 1.78
-10 -8 -9 18.09 1.81
-10 -8 -9 17.69 1.72
-10 -8 -9 16.09 1.69
10 8 9 13.68 1.59
-10 -8 -9 16.64 1.67
10 8 9 19.39 1.95
-10 -8 -10 29.67 2.40
-10 -8 -10 26.23 2.02
-10 -8 -10 27.30 2.07
10 8 10 35.26 2.55
-10 -8 -10 29.12 2.10
10 8 11 125.52 5.39
-10 -8 -11 116.17 5.15
-10 -8 -11 115.45 5.31
-10 -8 -11 105.81 5.10
10 8 12 37.95 2.29
-10 -8 -12 34.42 2.34
-10 -8 -12 33.22 2.03
-10 -8 -12 42.14 2.42
-10 -8 -12 35.58 2.21
-10 -8 -13 127.46 4.92
10 8 13 116.45 4.41
-10 -8 -14 116.61 4.41
-10 -8 -14 107.03 4.32
10 9 -3 34.59 1.73
-10 -9 3 38.05 1.75
-10 -9 2 10.94 1.06
-10 -9 2 10.98 1.06
10 9 -2 10.16 1.08
10 9 -2 10.32 0.97
-10 -9 2 10.79 1.01
-10 -9 1 34.20 2.24
-10 -9 1 40.76 2.35
10 9 -1 36.09 2.32
10 9 -1 34.35 2.12
-10 -9 1 36.52 2.21
10 9 0 -0.12 0.45
-10 -9 0 0.22 0.41
-10 -9 0 0.22 0.42
-10 -9 0 0.74 0.47
10 9 0 -0.09 0.30
-10 -9 -1 0.43 0.43
10 9 1 0.38 0.45
-10 -9 -1 1.10 0.58
-10 -9 -1 0.72 0.47
10 9 1 0.65 0.45
-10 -9 -1 0.53 0.43
10 9 1 0.57 0.41
-10 -9 -1 0.23 0.46
-10 -9 -2 58.24 3.43
-10 -9 -2 67.79 3.60
-10 -9 -2 62.76 3.58
-10 -9 -2 55.05 3.38
-10 -9 -2 61.19 3.49
10 9 2 67.79 3.70
-10 -9 -2 61.87 3.61
10 9 2 64.68 3.23
-10 -9 -3 0.51 0.48
10 9 3 0.27 0.49
-10 -9 -3 0.40 0.57
-10 -9 -3 0.15 0.56
-10 -9 -3 -0.13 0.46
10 9 3 -0.10 0.37
-10 -9 -3 0.14 0.43
-10 -9 -3 -0.15 0.50
-10 -9 -3 -0.14 0.48
-10 -9 -4 38.77 2.68
-10 -9 -4 39.30 2.91
-10 -9 -4 37.64 2.79
-10 -9 -4 35.63 2.71
-10 -9 -4 38.55 2.53
-10 -9 -4 40.56 2.71
-10 -9 -4 37.42 2.68
10 9 4 38.54 2.63
-10 -9 -4 33.11 2.47
-10 -9 -4 37.76 2.86
10 9 4 36.54 2.44
10 9 5 5.45 0.96
-10 -9 -5 5.04 0.96
-10 -9 -5 5.69 1.00
10 9 5 6.33 1.00
-10 -9 -5 5.25 1.09
-10 -9 -5 5.19 1.10
-10 -9 -5 6.28 1.20
-10 -9 -5 6.15 1.03
-10 -9 -6 -0.26 0.42
-10 -9 -6 0.65 0.59
10 9 6 0.34 0.40
-10 -9 -6 0.48 0.65
-10 -9 -6 0.16 0.63
-10 -9 -6 1.09 0.59
-10 -9 -6 0.47 0.53
-10 -9 -6 0.48 0.46
-10 -9 -7 4.15 0.93
10 9 7 4.23 1.08
-10 -9 -7 4.18 1.07
-10 -9 -7 6.28 1.18
-10 -9 -7 6.52 1.14
-10 -9 -7 4.60 1.11
-10 -9 -7 3.66 0.90
-10 -9 -7 4.50 0.82
-10 -9 -7 4.20 0.93
-10 -9 -8 59.63 3.29
-10 -9 -8 69.88 3.86
-10 -9 -8 69.77 3.85
10 9 8 59.78 3.74
-10 -9 -8 64.24 3.68
-10 -9 -8 65.18 3.69
10 9 9 0.28 0.55
-10 -9 -9 0.52 0.49
-10 -9 -9 0.25 0.54
-10 -9 -9 0.49 0.50
-10 -9 -9 0.13 0.48
-10 -9 -9 0.98 0.50
-10 -9 -9 0.30 0.64
-10 -9 -10 11.43 1.25
-10 -9 -10 11.22 1.26
10 9 10 10.66 1.36
-10 -9 -10 10.32 1.22
-10 -9 -10 11.78 1.46
-10 -9 -11 13.24 1.18
-10 -9 -11 12.98 1.43
10 9 11 13.61 1.37
-10 -9 -11 13.40 1.47
-10 -9 -11 13.16 1.37
-10 -9 -12 8.18 1.00
10 9 12 6.92 0.83
-10 -9 -12 7.29 0.94
-10 -9 -12 7.10 0.83
-10 -9 -13 56.44 2.46
-10 -9 -14 0.58 0.26
10 10 -2 11.70 0.87
-10 -10 2 12.61 0.96
-10 -10 2 11.15 0.87
-10 -10 1 15.75 1.23
-10 -10 1 13.83 1.12
-10 -10 1 11.56 1.06
-10 -10 1 11.37 1.08
10 10 -1 12.18 1.08
10 10 -1 9.56 0.83
-10 -10 0 4.75 0.76
-10 -10 0 3.68 0.73
-10 -10 0 5.06 0.82
-10 -10 0 3.23 0.68
10 10 0 3.62 0.69
-10 -10 -1 32.90 2.23
10 10 1 36.21 2.24
-10 -10 -1 33.11 2.24
-10 -10 -1 31.89 2.22
-10 -10 -2 25.27 2.03
-10 -10 -2 17.36 1.63
-10 -10 -2 25.39 1.96
-10 -10 -2 21.04 1.83
-10 -10 -2 18.54 1.72
-10 -10 -2 22.72 1.87
10 10 2 20.39 1.69
-10 -10 -2 19.66 1.73
-10 -10 -2 20.27 1.74
10 10 3 0.60 0.43
-10 -10 -3 0.12 0.45
-10 -10 -3 0.96 0.58
-10 -10 -3 0.13 0.49
-10 -10 -3 0.13 0.43
-10 -10 -3 -0.13 0.54
-10 -10 -3 1.21 0.58
-10 -10 -3 0.13 0.38
-10 -10 -3 0.40 0.52
10 10 4 0.57 0.43
-10 -10 -4 0.37 0.45
-10 -10 -4 0.57 0.65
-10 -10 -4 0.50 0.49
-10 -10 -4 0.58 0.61
-10 -10 -4 0.55 0.49
-10 -10 -4 0.41 0.50
-10 -10 -4 0.14 0.51
-10 -10 -5 123.23 5.75
-10 -10 -5 129.36 5.59
-10 -10 -5 114.65 5.47
-10 -10 -5 127.52 5.71
-10 -10 -5 124.06 5.78
-10 -10 -5 117.71 5.60
-10 -10 -6 1.79 0.75
-10 -10 -6 2.97 0.92
-10 -10 -6 2.80 0.81
-10 -10 -6 2.45 0.79
-10 -10 -6 1.74 0.62
10 10 7 1.26 0.57
-10 -10 -7 1.18 0.67
-10 -10 -7 1.30 0.69
-10 -10 -7 1.93 0.70
-10 -10 -7 1.57 0.74
-10 -10 -7 1.28 0.58
-10 -10 -7 0.75 0.51
-10 -10 -7 0.82 0.52
10 10 8 44.58 2.92
-10 -10 -8 40.00 2.45
-10 -10 -8 44.82 2.61
-10 -10 -8 50.16 3.02
-10 -10 -8 48.12 2.97
-10 -10 -8 41.80 2.79
-10 -10 -8 40.46 2.77
-10 -10 -8 42.22 2.85
-10 -10 -9 11.13 1.33
-10 -10 -9 11.23 1.34
-10 -10 -9 11.18 1.29
10 10 9 12.12 1.40
-10 -10 -9 11.29 1.47
-10 -10 -9 10.33 1.36
-10 -10 -9 11.91 1.31
-10 -10 -9 13.21 1.45
-10 -10 -10 16.17 1.55
-10 -10 -10 14.98 1.52
-10 -10 -10 12.08 1.26
-10 -10 -10 13.57 1.37
-10 -10 -10 13.99 1.53
10 10 10 14.69 1.39
-10 -10 -10 12.38 1.24
-10 -10 -11 178.85 6.85
10 10 11 175.71 6.43
-10 -10 -11 170.33 6.69
-10 -10 -11 166.47 6.36
-10 -10 -11 169.60 6.68
-10 -10 -11 168.28 6.77
-10 -10 -12 14.69 1.27
-10 -10 -12 15.58 1.24
-10 -10 -12 15.86 1.27
-10 -10 -12 13.89 1.09
-10 -10 -13 0.58 0.31
-10 -11 1 27.27 1.43
-10 -11 0 3.64 0.61
-10 -11 0 3.49 0.61
-10 -11 0 5.04 0.68
-10 -11 -1 7.60 0.93
-10 -11 -1 7.50 0.94
-10 -11 -1 8.88 0.99
-10 -11 -1 8.52 0.99
-10 -11 -2 3.76 0.73
-10 -11 -2 5.56 0.88
-10 -11 -2 3.49 0.65
-10 -11 -3 4.94 0.91
-10 -11 -3 3.78 0.74
-10 -11 -3 4.12 0.84
-10 -11 -3 4.74 0.84
-10 -11 -3 5.11 0.97
-10 -11 -3 4.81 0.85
-10 -11 -3 4.46 0.80
-10 -11 -4 13.90 1.48
-10 -11 -4 16.07 1.62
-10 -11 -4 14.38 1.51
-10 -11 -4 13.95 1.40
-10 -11 -4 15.44 1.26
-10 -11 -4 13.50 1.46
-10 -11 -4 14.44 1.45
-10 -11 -4 13.29 1.49
-10 -11 -5 60.64 3.41
-10 -11 -5 64.17 3.46
-10 -11 -5 62.91 3.50
-10 -11 -5 63.57 3.32
-10 -11 -5 54.02 2.86
-10 -11 -5 64.35 3.51
-10 -11 -5 60.83 3.34
-10 -11 -5 67.23 3.43
-10 -11 -6 23.39 2.03
-10 -11 -6 23.46 2.00
-10 -11 -6 19.82 1.81
-10 -11 -6 19.43 1.66
-10 -11 -6 18.04 1.41
-10 -11 -6 20.59 1.86
-10 -11 -6 23.12 1.95
-10 -11 -6 21.01 1.78
-10 -11 -7 0.92 0.52
-10 -11 -7 1.34 0.63
10 11 7 1.84 0.65
-10 -11 -7 0.74 0.55
-10 -11 -7 1.34 0.53
-10 -11 -7 0.83 0.39
-10 -11 -7 1.50 0.70
-10 -11 -7 1.20 0.56
-10 -11 -7 1.77 0.70
-10 -11 -7 0.97 0.52
-10 -11 -7 1.14 0.59
10 11 8 83.60 3.86
-10 -11 -8 71.26 3.73
-10 -11 -8 70.21 3.42
-10 -11 -8 78.66 3.89
-10 -11 -8 74.00 3.78
-10 -11 -8 70.78 3.80
-10 -11 -8 73.06 3.49
-10 -11 -8 78.43 3.90
-10 -11 -9 11.50 1.23
-10 -11 -9 12.72 1.27
-10 -11 -9 10.86 1.16
-10 -11 -9 9.65 1.17
10 11 9 11.08 1.15
-10 -11 -9 10.88 1.16
-10 -11 -9 9.86 0.92
-10 -11 -9 11.02 1.27
-10 -11 -9 11.26 1.34
-10 -11 -10 23.16 1.73
-10 -11 -10 24.97 1.84
-10 -11 -10 17.97 1.38
10 11 10 23.94 1.49
-10 -11 -10 21.37 1.47
-10 -11 -10 20.21 1.58
-10 -11 -10 21.92 1.71
-10 -11 -11 64.43 3.03
-10 -11 -11 63.64 3.01
-10 -11 -11 53.88 2.64
-10 -11 -11 62.70 2.94
-10 -11 -12 11.27 0.93
-10 -11 -12 9.53 0.80
-10 -12 -1 6.18 0.65
-10 -12 -1 7.31 0.72
-10 -12 -1 5.92 0.68
-10 -12 -2 24.62 1.57
-10 -12 -2 25.00 1.57
-10 -12 -2 20.75 1.20
-10 -12 -2 24.23 1.54
-10 -12 -3 12.87 0.99
-10 -12 -3 14.91 1.25
-10 -12 -4 31.31 1.99
-10 -12 -4 25.78 1.80
-10 -12 -4 27.08 1.88
-10 -12 -4 31.24 1.93
-10 -12 -4 26.52 1.59
-10 -12 -4 26.96 1.92
-10 -12 -4 28.84 1.92
-10 -12 -4 30.90 1.92
-10 -12 -4 30.36 2.03
-10 -12 -5 51.12 2.64
-10 -12 -5 46.14 2.30
-10 -12 -5 47.22 2.72
-10 -12 -5 50.24 2.78
-10 -12 -5 49.00 2.69
-10 -12 -5 50.26 2.72
-10 -12 -6 6.52 0.94
-10 -12 -6 6.17 0.89
10 12 6 6.33 0.89
-10 -12 -6 6.53 0.91
-10 -12 -6 5.44 0.67
-10 -12 -6 5.56 0.83
-10 -12 -6 6.83 0.99
-10 -12 -6 6.09 0.98
-10 -12 -6 6.36 0.91
-10 -12 -6 6.86 0.92
-10 -12 -7 13.05 1.35
-10 -12 -7 14.23 1.37
-10 -12 -7 13.32 1.30
-10 -12 -7 11.29 1.14
10 12 7 12.83 1.23
-10 -12 -7 11.85 1.23
-10 -12 -7 15.42 1.30
-10 -12 -7 13.10 1.31
-10 -12 -7 13.25 1.17
-10 -12 -7 10.28 0.90
-10 -12 -7 15.35 1.41
-10 -12 -8 0.07 0.29
-10 -12 -8 0.18 0.40
10 12 8 0.27 0.29
-10 -12 -8 -0.18 0.37
-10 -12 -8 0.61 0.39
-10 -12 -8 0.17 0.32
-10 -12 -8 0.18 0.35
-10 -12 -8 0.09 0.34
-10 -12 -8 0.39 0.45
-10 -12 -8 0.78 0.33
-10 -12 -9 3.99 0.69
10 12 9 2.74 0.43
-10 -12 -9 3.87 0.62
-10 -12 -9 2.86 0.60
-10 -12 -9 2.31 0.53
-10 -12 -9 2.28 0.39
-10 -12 -9 3.53 0.65
-10 -12 -10 31.56 1.85
-10 -12 -10 38.63 2.06
-10 -12 -10 37.10 2.07
-10 -12 -11 3.42 0.50
-10 -12 -11 4.48 0.57
-10 -12 -11 3.28 0.49
-10 -13 -3 96.38 3.66
-10 -13 -4 9.38 0.84
-10 -13 -4 10.50 0.90
10 13 4 8.40 0.78
-10 -13 -4 11.02 0.92
-10 -13 -4 9.26 0.83
-10 -13 -5 30.91 1.78
-10 -13 -5 30.23 1.80
10 13 5 26.92 1.56
-10 -13 -5 33.42 1.78
-10 -13 -5 30.59 1.68
-10 -13 -6 9.75 0.96
-10 -13 -6 11.09 1.05
10 13 6 8.47 0.75
-10 -13 -6 10.22 0.88
-10 -13 -6 11.40 0.96
-10 -13 -6 11.08 0.96
-10 -13 -7 8.99 0.88
-10 -13 -7 7.76 0.74
-10 -13 -7 8.13 0.83
-10 -13 -7 7.77 0.73
-10 -13 -7 7.94 0.88
-10 -13 -8 2.61 0.50
-10 -13 -8 3.17 0.54
-10 -13 -8 3.85 0.57
-10 -13 -8 3.17 0.50
-10 -13 -8 3.50 0.51
-10 -13 -9 16.34 1.07
11 -3 1 34.90 1.63
11 -3 2 19.99 1.21
11 -3 2 21.20 1.17
11 -3 2 19.02 1.13
11 -3 2 21.33 1.19
11 -3 3 0.05 0.23
11 -3 3 0.19 0.20
11 -3 3 0.26 0.25
11 -3 3 -0.05 0.23
11 -3 4 0.21 0.26
11 -3 4 0.05 0.24
11 -3 4 0.08 0.20
11 -3 4 0.11 0.25
11 -3 4 0.16 0.25
11 -3 5 132.41 4.86
11 -3 5 141.27 4.91
11 -3 5 137.85 4.90
11 -3 5 126.28 4.86
11 -3 6 24.24 1.27
11 -2 -1 5.12 0.56
11 -2 0 28.02 1.61
11 -2 0 26.52 1.47
11 -2 1 144.38 5.25
11 -2 1 141.44 5.21
11 -2 2 8.76 0.87
11 -2 2 7.72 0.92
11 -2 2 8.05 0.75
11 -2 2 8.42 0.89
11 -2 2 10.12 1.00
11 -2 2 9.34 0.94
11 -2 2 9.89 0.99
11 -2 3 1.87 0.49
11 -2 3 0.99 0.43
11 -2 3 1.09 0.44
11 -2 3 1.27 0.37
11 -2 3 1.93 0.50
11 -2 3 0.94 0.44
-11 2 -4 104.77 4.40
11 -2 4 107.07 4.51
11 -2 4 112.71 4.55
11 -2 4 118.30 4.55
11 -2 4 105.98 4.31
11 -2 4 100.76 4.09
11 -2 4 106.93 4.52
11 -2 4 103.59 4.21
11 -2 5 78.01 3.41
11 -2 5 83.83 3.40
11 -2 5 73.49 3.09
11 -2 5 74.96 3.35
11 -2 6 12.65 1.10
11 -2 6 12.49 1.06
11 -2 6 9.37 0.75
11 -2 6 11.96 1.06
11 -2 6 13.22 1.08
11 -2 6 12.49 1.06
11 -2 7 4.74 0.57
11 -2 7 4.86 0.65
11 -2 7 4.75 0.59
11 -2 7 2.99 0.49
11 -2 8 101.71 3.84
11 -2 8 95.49 3.77
11 -1 -2 25.67 1.38
11 -1 -2 24.06 1.37
11 -1 -1 2.00 0.48
11 -1 -1 1.98 0.50
11 -1 0 234.02 8.43
11 -1 0 229.65 8.29
11 -1 1 -0.18 0.38
11 -1 1 -0.08 0.33
11 -1 1 0.32 0.33
11 -1 2 105.66 4.53
-11 1 -2 105.18 4.44
11 -1 2 104.47 4.56
11 -1 2 104.61 4.57
11 -1 2 102.62 4.54
11 -1 2 108.38 4.60
11 -1 2 105.27 4.33
-11 1 -2 94.79 3.94
11 -1 3 0.59 0.43
11 -1 3 1.22 0.54
11 -1 3 0.63 0.41
11 -1 3 0.47 0.32
-11 1 -3 1.02 0.47
11 -1 3 0.73 0.42
11 -1 3 0.32 0.40
11 -1 3 1.01 0.49
-11 1 -4 91.30 4.06
11 -1 4 83.35 4.06
11 -1 4 83.47 3.65
11 -1 4 90.36 4.07
11 -1 4 82.20 4.06
11 -1 4 84.10 3.80
11 -1 4 84.26 3.90
11 -1 4 83.27 4.04
11 -1 5 98.61 4.50
11 -1 5 93.00 3.88
11 -1 5 97.12 4.17
11 -1 5 100.04 4.34
11 -1 5 97.50 4.50
11 -1 5 103.27 4.57
11 -1 5 93.54 3.97
11 -1 5 102.67 4.41
11 -1 5 102.07 4.51
11 -1 6 0.46 0.41
11 -1 6 0.76 0.44
11 -1 6 1.20 0.48
11 -1 6 1.19 0.48
11 -1 6 0.76 0.42
11 -1 6 1.28 0.55
-11 1 -6 1.21 0.45
11 -1 6 0.58 0.38
11 -1 6 0.69 0.34
11 -1 7 9.36 1.02
11 -1 7 9.75 0.99
-11 1 -7 8.76 0.96
11 -1 7 9.02 0.97
11 -1 7 9.27 1.06
11 -1 7 9.86 1.04
11 -1 8 61.55 2.71
11 -1 8 62.27 2.95
11 -1 8 66.87 3.06
-11 1 -8 53.57 2.55
11 -1 8 65.23 2.75
11 -1 8 63.07 2.76
11 -1 8 63.82 2.89
11 -1 9 9.12 0.89
11 -1 9 9.16 0.87
11 -1 9 9.32 0.88
-11 1 -9 9.83 0.87
11 -1 10 9.77 0.78
11 -1 10 9.59 0.73
11 -1 10 9.69 0.72
11 0 -2 16.64 1.24
11 0 -2 17.22 1.28
11 0 -1 16.73 1.40
11 0 -1 17.73 1.40
11 0 -1 15.03 1.08
11 0 0 107.99 4.60
11 0 0 94.74 4.40
11 0 1 114.03 4.91
11 0 1 126.02 5.21
11 0 1 114.65 4.95
11 0 1 111.76 4.95
-11 0 -1 122.12 4.89
11 0 1 110.50 4.92
11 0 1 115.11 5.00
11 0 2 65.12 3.43
11 0 2 63.35 3.40
11 0 2 65.28 3.47
11 0 2 59.78 3.38
-11 0 -2 64.14 3.31
11 0 2 61.99 3.40
11 0 2 67.86 3.34
11 0 3 55.55 3.19
11 0 3 55.83 3.25
11 0 3 54.13 3.04
11 0 3 58.59 3.30
-11 0 -3 55.94 3.11
11 0 3 54.75 3.21
11 0 3 52.84 2.83
11 0 4 38.72 2.36
11 0 4 36.03 2.54
11 0 4 37.01 2.43
-11 0 -4 41.56 2.56
11 0 4 38.85 2.60
-11 0 -4 35.21 2.07
11 0 4 32.41 2.35
11 0 5 1.17 0.59
11 0 5 2.02 0.64
11 0 5 1.36 0.64
11 0 5 0.99 0.58
11 0 5 1.43 0.64
11 0 5 2.19 0.75
11 0 6 23.71 1.95
11 0 6 22.20 1.89
11 0 6 21.73 1.83
11 0 6 24.34 1.94
11 0 6 24.13 1.81
11 0 6 22.42 1.58
11 0 6 22.90 1.94
-11 0 -6 24.84 1.90
11 0 6 23.26 1.92
11 0 7 77.61 3.84
11 0 7 78.13 3.90
11 0 7 77.93 3.84
-11 0 -7 73.69 3.68
11 0 7 79.28 3.87
11 0 7 81.54 4.04
11 0 7 83.66 3.70
11 0 8 6.40 0.99
11 0 8 7.61 0.93
11 0 8 5.54 0.86
11 0 8 5.96 0.83
11 0 8 6.90 1.01
11 0 8 6.71 0.79
11 0 9 45.86 2.52
11 0 9 42.42 2.09
11 0 9 43.64 2.12
11 0 9 46.82 2.50
-11 0 -9 46.26 2.36
11 0 9 44.77 2.42
-11 0 -9 50.32 2.49
11 0 10 12.23 1.09
11 0 10 10.57 1.00
11 0 10 11.08 0.95
-11 0 -10 11.81 0.94
-11 0 -10 12.25 1.04
11 0 11 70.59 2.87
-11 0 -11 65.82 2.77
-11 0 -11 69.75 2.75
11 1 -3 9.02 0.82
11 1 -3 6.81 0.73
11 1 -2 117.74 4.71
11 1 -2 124.32 4.76
11 1 -1 26.81 1.89
11 1 -1 23.18 1.56
11 1 -1 24.22 1.81
11 1 0 143.37 5.90
11 1 0 136.89 5.51
11 1 0 147.97 5.92
11 1 0 125.65 5.26
-11 -1 0 140.69 5.36
11 1 0 136.63 5.46
11 1 1 118.66 5.17
11 1 1 116.65 5.36
11 1 1 114.30 5.20
11 1 1 124.10 5.36
11 1 1 116.62 5.29
-11 -1 -1 128.26 5.17
11 1 1 126.64 5.35
11 1 1 117.83 5.20
11 1 2 5.54 0.98
11 1 2 8.31 1.18
11 1 2 7.04 1.05
11 1 2 7.33 1.11
11 1 2 7.46 1.10
-11 -1 -2 6.68 1.02
11 1 2 5.81 0.97
11 1 2 6.56 1.03
11 1 2 5.28 0.91
11 1 3 6.44 1.08
11 1 3 8.25 1.26
11 1 3 5.65 0.93
11 1 3 4.60 0.96
11 1 3 6.85 1.10
-11 -1 -3 4.57 0.90
11 1 3 4.79 0.90
11 1 3 4.23 0.92
11 1 3 3.52 0.74
-11 -1 -4 29.97 2.08
11 1 4 28.46 2.12
11 1 4 26.90 2.02
11 1 4 27.66 2.29
-11 -1 -4 31.78 2.31
11 1 4 27.26 2.26
11 1 4 24.58 1.99
11 1 4 30.81 2.36
-11 -1 -5 46.20 2.59
11 1 5 45.52 2.96
11 1 5 42.57 2.77
11 1 5 44.67 3.01
11 1 5 40.59 2.66
11 1 5 44.97 2.73
11 1 5 41.77 2.89
-11 -1 -6 1.77 0.55
11 1 6 2.28 0.72
11 1 6 1.28 0.63
11 1 6 2.10 0.74
11 1 6 2.05 0.67
11 1 6 1.63 0.60
-11 -1 -6 1.20 0.59
11 1 6 1.47 0.57
11 1 6 2.34 0.66
11 1 6 2.62 0.81
11 1 7 87.94 4.50
11 1 7 90.12 4.34
11 1 7 94.03 4.54
-11 -1 -7 99.92 4.45
11 1 7 86.65 4.44
11 1 7 101.56 4.26
11 1 7 90.58 4.47
11 1 7 82.25 4.39
-11 -1 -8 38.04 2.28
11 1 8 33.37 2.25
11 1 8 32.74 2.41
11 1 8 36.98 2.35
11 1 8 34.08 2.31
11 1 8 34.77 2.36
11 1 8 35.07 2.03
11 1 9 11.74 1.11
11 1 9 12.00 1.29
-11 -1 -9 11.57 1.23
-11 -1 -9 13.85 1.28
11 1 9 10.37 1.26
11 1 9 9.10 1.19
11 1 9 11.27 1.08
11 1 10 124.92 5.21
-11 -1 -10 136.01 5.24
-11 -1 -10 134.47 5.16
11 1 10 129.31 5.01
11 1 11 33.79 1.83
11 1 11 35.51 2.00
-11 -1 -11 37.40 1.93
11 1 11 31.03 1.60
-11 -1 -11 37.20 1.91
11 1 12 43.24 2.04
-11 -1 -12 47.81 2.02
11 2 -3 15.04 1.17
11 2 -3 14.71 1.03
11 2 -3 16.61 1.21
11 2 -2 5.01 0.72
11 2 -2 4.55 0.68
11 2 -2 3.96 0.77
11 2 -2 4.69 0.81
11 2 -1 0.57 0.40
11 2 -1 0.32 0.42
11 2 -1 0.22 0.44
11 2 -1 -0.08 0.30
11 2 0 26.90 2.00
11 2 0 27.27 2.09
-11 -2 0 25.89 1.73
11 2 0 24.51 1.81
11 2 0 31.27 2.20
-11 -2 0 25.38 1.72
11 2 0 24.03 1.76
11 2 0 26.19 1.78
11 2 1 30.35 2.20
11 2 1 34.48 2.37
11 2 1 30.50 2.28
11 2 1 30.39 2.22
11 2 1 30.90 2.27
11 2 1 32.03 2.31
11 2 1 28.80 2.20
-11 -2 -1 32.02 2.15
11 2 1 25.85 2.09
11 2 2 4.82 0.96
11 2 2 2.99 0.81
11 2 2 5.01 0.98
11 2 2 4.61 0.94
-11 -2 -2 4.55 0.88
11 2 2 3.08 0.81
11 2 2 2.83 0.76
11 2 2 2.19 0.74
11 2 3 173.22 7.29
11 2 3 169.37 7.10
11 2 3 173.16 7.50
11 2 3 176.33 7.53
11 2 3 165.25 6.96
-11 -2 -3 192.51 7.41
11 2 3 173.85 7.48
11 2 3 170.97 7.40
11 2 4 416.52 14.90
11 2 4 417.31 15.60
11 2 4 413.39 15.50
-11 -2 -4 467.24 15.52
11 2 4 434.04 15.63
11 2 4 447.06 15.49
11 2 5 102.76 5.37
-11 -2 -5 108.56 4.99
11 2 5 110.43 5.20
11 2 6 88.50 4.57
11 2 6 90.71 4.83
11 2 6 95.75 4.87
11 2 6 91.07 4.31
-11 -2 -6 94.72 4.63
11 2 6 89.34 4.74
-11 -2 -6 95.97 4.43
11 2 7 0.83 0.59
-11 -2 -7 0.84 0.53
11 2 7 0.43 0.48
11 2 7 0.37 0.47
11 2 7 0.55 0.51
11 2 7 0.73 0.66
11 2 7 0.27 0.38
11 2 7 0.89 0.58
-11 -2 -7 0.10 0.36
11 2 8 238.13 9.00
11 2 8 218.51 8.92
11 2 8 233.77 9.04
11 2 8 232.31 8.95
-11 -2 -8 246.84 8.86
11 2 8 234.15 8.96
11 2 8 246.44 9.33
-11 -2 -8 222.62 8.33
11 2 8 223.06 8.85
11 2 9 2.94 0.65
11 2 9 2.02 0.70
11 2 9 3.95 0.75
11 2 9 2.88 0.79
-11 -2 -9 2.85 0.67
11 2 9 3.10 0.71
-11 -2 -10 45.68 2.66
11 2 10 40.11 2.55
11 2 10 41.01 2.60
11 2 10 42.84 2.60
11 2 10 50.28 2.83
-11 -2 -10 46.82 2.53
11 2 10 46.32 2.42
11 2 11 57.76 2.78
11 2 11 54.26 2.89
-11 -2 -11 63.74 2.84
11 2 11 50.22 2.39
-11 -2 -11 58.84 2.90
11 2 11 56.12 2.86
11 2 12 3.75 0.46
11 2 12 4.99 0.67
-11 -2 -12 4.54 0.60
11 2 12 4.17 0.62
-11 -2 -12 4.03 0.61
11 3 -3 9.66 0.95
11 3 -3 8.57 0.87
11 3 -3 9.19 0.96
11 3 -3 8.62 0.83
11 3 -2 98.79 4.36
11 3 -2 95.70 4.25
11 3 -2 97.68 4.12
11 3 -2 101.59 4.43
11 3 -1 3.82 0.77
11 3 -1 1.86 0.67
11 3 -1 2.28 0.61
11 3 -1 1.59 0.67
11 3 -1 2.33 0.57
11 3 0 23.35 1.72
11 3 0 25.43 2.01
11 3 0 21.12 1.70
11 3 0 24.13 1.91
11 3 0 24.55 2.01
11 3 0 21.15 1.67
11 3 0 23.60 1.99
11 3 1 41.46 2.78
-11 -3 -1 43.37 2.61
11 3 1 38.04 2.63
11 3 1 44.58 2.86
11 3 1 42.86 2.77
11 3 1 42.90 2.72
-11 -3 -1 40.62 2.52
11 3 1 39.72 2.63
11 3 1 38.08 2.68
11 3 2 33.31 2.54
11 3 2 30.40 2.46
11 3 2 38.76 2.73
11 3 2 35.25 2.48
11 3 2 34.88 2.59
-11 -3 -2 37.40 2.49
11 3 2 33.28 2.52
11 3 2 32.94 2.47
11 3 3 64.14 3.80
11 3 3 63.75 3.86
11 3 3 66.37 3.88
11 3 3 62.17 3.48
11 3 3 67.12 3.91
11 3 3 60.18 3.46
-11 -3 -3 70.00 3.75
11 3 3 62.77 3.80
-11 -3 -4 49.56 3.13
11 3 4 44.33 3.13
11 3 4 43.64 3.15
11 3 4 48.72 3.19
-11 -3 -5 13.27 1.54
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11 3 5 9.22 1.45
-11 -3 -5 11.55 1.45
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11 3 6 283.71 10.92
11 3 6 261.48 10.93
11 3 6 271.51 10.55
-11 -3 -6 301.38 10.77
11 3 6 291.80 11.22
11 3 6 272.09 10.49
11 3 6 279.98 10.21
-11 -3 -6 306.13 10.91
11 3 6 281.81 11.02
11 3 7 65.68 3.77
-11 -3 -7 78.21 3.86
11 3 7 66.00 3.93
11 3 7 72.21 4.02
-11 -3 -7 80.37 3.98
11 3 7 67.91 3.97
11 3 7 76.41 4.16
11 3 7 70.98 4.07
11 3 7 61.37 3.68
11 3 8 8.17 1.25
11 3 8 10.20 1.37
11 3 8 8.99 1.26
11 3 8 11.96 1.52
-11 -3 -8 12.54 1.32
11 3 8 11.34 1.38
11 3 8 8.56 1.24
-11 -3 -8 11.74 1.35
-11 -3 -9 22.77 1.75
11 3 9 20.37 1.92
11 3 9 19.75 1.76
11 3 9 24.36 2.03
-11 -3 -9 21.29 1.63
11 3 9 24.63 2.02
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-12 -8 -4 0.67 0.46
12 8 4 0.51 0.37
12 8 4 0.09 0.38
-12 -8 -4 -0.08 0.35
12 8 4 0.97 0.46
-12 -8 -5 1.64 0.52
12 8 5 1.48 0.55
12 8 5 0.99 0.47
-12 -8 -5 2.03 0.59
-12 -8 -5 1.28 0.48
12 8 5 1.71 0.54
12 8 5 1.78 0.56
-12 -8 -5 1.24 0.53
-12 -8 -6 111.11 4.76
12 8 6 97.96 4.37
-12 -8 -6 98.22 4.43
12 8 6 104.73 4.64
12 8 6 105.92 4.49
-12 -8 -6 96.03 4.52
12 8 6 98.35 4.65
-12 -8 -6 116.49 4.83
-12 -8 -6 97.60 4.58
-12 -8 -6 93.27 4.04
12 8 7 26.61 1.97
-12 -8 -7 24.31 1.90
-12 -8 -7 26.03 1.92
12 8 7 27.51 2.02
12 8 7 20.60 1.60
-12 -8 -7 27.82 2.01
-12 -8 -7 29.99 2.04
-12 -8 -7 29.80 2.07
-12 -8 -8 227.53 8.57
-12 -8 -8 238.65 8.67
-12 -8 -8 255.13 8.76
-12 -8 -8 256.16 8.90
12 8 8 219.13 8.07
-12 -8 -8 230.65 8.58
12 8 8 215.45 8.60
-12 -8 -9 34.78 2.03
-12 -8 -9 38.44 2.12
12 8 9 33.78 2.15
-12 -8 -10 104.49 4.34
12 8 10 134.15 4.99
-12 -8 -10 138.03 5.04
-12 -8 -10 108.91 4.40
12 8 10 108.94 4.47
12 8 10 124.75 4.83
-12 -8 -11 41.36 2.07
12 8 11 37.41 2.00
12 8 11 37.99 1.99
12 8 12 74.16 2.93
-12 -9 -1 73.30 3.00
-12 -9 -2 38.35 2.07
12 9 2 40.63 2.02
-12 -9 -3 35.78 1.97
12 9 3 29.71 1.80
-12 -9 -4 8.62 1.02
12 9 4 8.43 0.78
12 9 4 7.39 0.86
-12 -9 -4 9.97 1.00
-12 -9 -4 9.65 1.04
12 9 4 9.42 1.01
12 9 5 20.86 1.62
12 9 5 20.03 1.34
-12 -9 -5 22.22 1.50
12 9 5 18.68 1.36
-12 -9 -5 21.78 1.65
12 9 5 18.51 1.56
-12 -9 -5 19.33 1.56
-12 -9 -5 21.22 1.66
12 9 6 10.31 1.19
-12 -9 -6 13.20 1.28
-12 -9 -6 9.55 1.03
12 9 6 14.49 1.34
-12 -9 -6 11.85 1.26
-12 -9 -6 10.84 0.97
12 9 6 10.68 0.94
-12 -9 -6 12.40 1.24
-12 -9 -6 13.49 1.33
-12 -9 -7 56.91 3.00
-12 -9 -7 55.21 2.90
-12 -9 -7 56.55 2.99
-12 -9 -8 1.73 0.54
-12 -9 -8 1.45 0.48
12 9 8 1.18 0.43
-12 -9 -8 1.60 0.51
12 9 8 1.48 0.55
-12 -9 -8 1.13 0.43
-12 -9 -8 0.91 0.51
-12 -9 -8 1.39 0.48
12 9 9 51.38 2.59
-12 -9 -9 46.88 2.37
-12 -9 -9 48.48 2.39
12 9 10 0.86 0.40
-12 -9 -10 0.07 0.29
-12 -9 -10 -0.07 0.29
-12 -9 -10 0.23 0.36
-12 -9 -10 -0.05 0.23
12 9 10 -0.05 0.22
-12 -9 -10 0.09 0.21
12 9 11 42.33 2.10
-12 -9 -11 44.62 2.16
12 9 11 44.50 2.09
-12 -10 -2 33.11 1.63
-12 -10 -3 48.82 2.29
-12 -10 -4 7.77 0.82
-12 -10 -4 8.95 0.89
12 10 4 9.80 0.93
-12 -10 -5 94.68 4.03
-12 -10 -5 109.42 4.42
-12 -10 -5 107.74 4.37
12 10 5 108.39 4.37
-12 -10 -6 1.33 0.46
-12 -10 -6 1.04 0.32
-12 -10 -6 1.62 0.50
-12 -10 -6 0.92 0.46
-12 -10 -7 1.84 0.53
12 10 7 1.45 0.51
-12 -10 -7 1.87 0.53
-12 -10 -7 1.63 0.53
-12 -10 -7 2.28 0.53
-12 -10 -8 6.09 0.73
12 10 8 6.45 0.83
-12 -10 -8 5.09 0.73
-12 -10 -8 4.25 0.68
-12 -10 -8 4.22 0.69
-12 -10 -9 0.85 0.32
-12 -10 -9 0.82 0.38
-12 -10 -9 0.86 0.38
12 10 9 0.87 0.39
-12 -10 -9 0.46 0.27
-12 -10 -9 0.91 0.38
-12 -10 -9 0.53 0.26
-12 -10 -10 19.78 1.25
-12 -10 -10 18.44 1.22
-12 -10 -10 21.55 1.35
12 10 10 19.16 1.23
12 11 4 11.30 0.84
-12 -11 -5 -0.11 0.24
-12 -11 -5 0.10 0.22
12 11 6 5.91 0.69
-12 -11 -6 5.95 0.68
-12 -11 -7 0.06 0.24
-12 -11 -7 -0.05 0.21
-12 -11 -7 0.26 0.25
12 11 7 0.12 0.25
-12 -11 -7 -0.24 0.29
-12 -11 -7 0.33 0.27
-12 -11 -8 4.49 0.58
12 11 8 6.02 0.64
-12 -11 -8 5.42 0.58
-12 -11 -8 5.88 0.64
-12 -11 -8 6.27 0.66
-12 -11 -8 5.65 0.64
-12 -11 -9 52.92 2.30
-12 -11 -9 53.57 2.31
-13 -2 -4 30.59 1.49
13 2 4 30.30 1.49
13 2 4 28.78 1.45
-13 -2 -6 0.40 0.26
13 2 6 0.38 0.24
13 2 6 0.23 0.20
13 2 6 0.23 0.22
-13 -2 -7 0.11 0.17
13 2 7 0.13 0.18
-13 -3 -3 24.21 1.27
13 3 4 2.60 0.44
-13 -3 -4 2.36 0.44
-13 -3 -4 1.71 0.35
13 3 4 3.13 0.49
13 3 4 2.32 0.43
-13 -3 -5 8.89 0.70
13 3 5 10.26 0.92
13 3 6 85.47 3.70
13 3 6 84.29 3.66
-13 -3 -7 116.73 4.29
13 3 7 109.70 4.29
13 3 7 113.66 4.35
13 3 8 19.86 1.15
13 3 8 17.02 1.05
-13 -3 -8 20.04 1.19
13 3 8 19.01 1.11
13 3 8 19.16 1.23
13 4 2 3.34 0.44
-13 -4 -2 3.73 0.47
-13 -4 -3 32.86 1.72
13 4 3 32.71 1.76
13 4 3 36.14 1.79
13 4 4 0.18 0.28
13 4 4 0.06 0.26
-13 -4 -4 -0.06 0.25
13 4 4 0.33 0.31
-13 -4 -4 -0.12 0.29
13 4 4 0.37 0.29
-13 -4 -5 14.12 1.05
13 4 5 12.48 1.06
13 4 6 64.84 3.00
-13 -4 -6 67.53 2.83
-13 -4 -6 73.14 3.11
13 4 6 67.68 3.08
13 4 6 60.61 3.01
13 4 7 153.84 5.57
13 4 7 147.39 5.58
13 4 7 162.20 5.68
-13 -4 -7 164.85 5.60
13 4 8 0.67 0.33
13 4 8 0.27 0.27
13 4 8 0.37 0.28
13 4 8 0.49 0.29
-13 -4 -8 0.25 0.25
-13 -4 -9 145.32 5.17
13 4 9 143.58 5.18
13 5 2 4.08 0.51
-13 -5 -3 77.85 3.22
13 5 4 2.53 0.51
-13 -5 -4 3.04 0.55
-13 -5 -4 3.28 0.57
13 5 4 2.71 0.51
13 5 4 2.44 0.54
13 5 5 3.26 0.60
-13 -5 -5 3.24 0.56
13 5 5 3.71 0.63
13 5 5 2.75 0.58
-13 -5 -6 56.06 2.66
-13 -5 -6 64.06 2.87
13 5 6 54.17 2.79
13 5 6 57.84 2.81
13 5 7 1.89 0.50
-13 -5 -7 1.93 0.43
13 5 7 3.15 0.58
13 5 7 2.13 0.51
-13 -5 -7 1.51 0.47
13 5 8 9.08 0.91
13 5 8 9.27 0.90
-13 -5 -8 11.50 0.94
13 5 8 9.90 0.90
-13 -5 -9 2.31 0.41
13 5 9 1.42 0.31
13 5 9 1.82 0.35
13 5 9 1.06 0.31
13 5 10 35.13 1.73
-13 -5 -10 41.65 1.85
13 6 2 10.68 0.81
-13 -6 -3 0.78 0.28
13 6 3 1.20 0.37
13 6 3 1.30 0.36
13 6 4 0.13 0.28
13 6 4 0.48 0.32
13 6 4 0.75 0.32
-13 -6 -4 0.98 0.36
-13 -6 -4 0.44 0.33
-13 -6 -5 14.08 1.14
13 6 5 14.90 1.21
13 6 5 13.31 1.18
13 6 5 15.07 1.23
-13 -6 -5 14.78 1.21
13 6 6 18.42 1.41
13 6 6 20.87 1.48
-13 -6 -6 25.13 1.61
-13 -6 -6 22.40 1.46
-13 -6 -7 15.62 1.25
13 6 7 14.24 1.16
13 6 7 14.60 1.22
-13 -6 -7 15.38 1.23
-13 -6 -7 13.87 1.13
-13 -6 -8 -0.06 0.30
13 6 8 0.06 0.24
-13 -6 -8 -0.06 0.29
13 6 8 -0.20 0.33
-13 -6 -9 49.99 2.19
-13 -6 -9 53.37 2.25
13 6 9 50.44 2.26
13 6 9 46.93 2.20
13 6 10 13.12 0.91
-13 -6 -10 16.16 1.05
-13 -7 -3 16.42 1.04
13 7 3 17.09 1.08
13 7 3 19.96 1.22
13 7 4 3.37 0.52
-13 -7 -4 3.38 0.54
-13 -7 -4 2.61 0.47
13 7 4 2.96 0.51
-13 -7 -4 3.42 0.52
13 7 5 11.68 1.06
-13 -7 -5 11.17 1.02
13 7 5 12.56 1.03
13 7 5 10.31 0.97
-13 -7 -5 11.22 1.03
13 7 6 185.03 6.83
-13 -7 -6 200.43 7.05
-13 -7 -7 6.26 0.79
-13 -7 -7 6.61 0.81
13 7 7 5.56 0.67
-13 -7 -7 5.58 0.73
13 7 7 6.25 0.79
-13 -7 -8 38.98 2.03
-13 -7 -8 39.52 2.05
-13 -7 -8 42.79 2.07
13 7 8 37.70 1.97
13 7 8 37.96 2.04
-13 -7 -9 0.09 0.19
-13 -7 -9 0.23 0.29
13 7 9 0.14 0.21
13 7 9 0.16 0.23
13 7 10 114.00 4.18
13 8 4 1.31 0.31
13 8 5 55.26 2.43
-13 -8 -5 60.49 2.68
13 8 5 58.13 2.63
-13 -8 -5 54.14 2.48
-13 -8 -6 6.26 0.70
13 8 7 3.81 0.61
-13 -8 -7 3.66 0.60
-13 -8 -7 4.26 0.63
13 8 7 4.12 0.57
13 8 8 5.65 0.69
13 8 8 6.78 0.71
-13 -8 -8 5.51 0.66
-13 -8 -8 6.07 0.68
13 8 9 52.28 2.35
-13 -8 -9 53.14 2.36
-13 -9 -5 91.02 3.60
-13 -9 -5 102.85 3.70
-13 -9 -6 0.39 0.23
-13 -9 -6 0.04 0.17
-13 -9 -7 0.88 0.32
13 9 7 1.13 0.31
13 9 7 1.27 0.35
-13 -9 -7 0.94 0.29
-13 -9 -7 0.57 0.28
13 9 8 94.86 3.51
-13 -9 -8 95.92 3.47
-13 -9 -8 89.55 3.48
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 17869
_shelx_res_file
;
TITL ZV-2590 in P-1
shelx.res
created by SHELXL-2019/3 at 10:38:56 on 12-Feb-2024
CELL 1.54184 10.7108 11.7817 12.9233 73.831 67.667 67.380
ZERR 1.00 0.0002 0.0002 0.0003 0.002 0.002 0.002
LATT 1
SFAC C H N O S
UNIT 64 62 4 9 2
MERG 2
EQIV $1 -x, -y+1, -z+1
HTAB C9 O1_$1
HTAB C25 O1_$1
HTAB O3 O2
HTAB O3 O18
SIZE 0.210 0.250 0.280
FMAP 2
PLAN 7
ACTA
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.039200 0.640300
EXTI 0.001643
FVAR 0.65323
S1 5 0.343192 0.292374 0.253232 11.00000 0.01708 0.02084 =
0.01848 -0.00365 -0.00430 -0.00704
O1 4 0.264731 0.421888 0.237113 11.00000 0.02073 0.02616 =
0.02595 -0.00667 -0.00801 -0.00115
O2 4 0.270939 0.201198 0.308807 11.00000 0.02649 0.03496 =
0.02627 -0.00423 -0.00398 -0.01958
N1 3 0.444738 0.276520 0.326411 11.00000 0.02076 0.01451 =
0.01659 -0.00175 -0.00562 -0.00649
C2 1 0.514530 0.150577 0.379662 11.00000 0.02275 0.01358 =
0.01880 -0.00268 -0.00528 -0.00434
AFIX 23
H2A 2 0.485159 0.088176 0.364704 11.00000 -1.20000
H2B 2 0.619013 0.129923 0.346117 11.00000 -1.20000
AFIX 0
C3 1 0.474753 0.145836 0.503576 11.00000 0.01849 0.01141 =
0.01989 -0.00135 -0.00451 -0.00396
C4 1 0.540240 0.152958 0.571609 11.00000 0.02054 0.01530 =
0.02331 -0.00267 -0.00720 -0.00517
AFIX 43
H4 2 0.634721 0.154918 0.550100 11.00000 -1.20000
AFIX 0
C5 1 0.439091 0.156956 0.682386 11.00000 0.02520 0.01548 =
0.01947 -0.00297 -0.00862 -0.00498
AFIX 43
H5 2 0.453219 0.162182 0.748959 11.00000 -1.20000
AFIX 0
C6 1 0.319313 0.151845 0.673894 11.00000 0.02384 0.01314 =
0.01609 -0.00151 -0.00600 -0.00398
C7 1 0.175011 0.159880 0.755232 11.00000 0.02475 0.01930 =
0.01961 -0.00081 -0.00462 -0.00830
AFIX 23
H7A 2 0.131541 0.114502 0.731987 11.00000 -1.20000
H7B 2 0.183651 0.118517 0.831302 11.00000 -1.20000
AFIX 0
N8 3 0.080879 0.288958 0.761944 11.00000 0.01869 0.02164 =
0.01656 -0.00167 -0.00392 -0.00537
C9 1 0.041339 0.352590 0.656827 11.00000 0.01845 0.02337 =
0.01841 -0.00180 -0.00545 -0.00679
AFIX 23
H9A 2 -0.061979 0.397627 0.677668 11.00000 -1.20000
H9B 2 0.060752 0.289099 0.611373 11.00000 -1.20000
AFIX 0
C10 1 0.119881 0.442372 0.586118 11.00000 0.01646 0.02256 =
0.01564 -0.00386 -0.00413 -0.00403
C11 1 0.090105 0.566260 0.579828 11.00000 0.02051 0.02116 =
0.02076 -0.00555 -0.00317 -0.00325
AFIX 43
H11 2 0.006365 0.620768 0.622820 11.00000 -1.20000
AFIX 0
C12 1 0.208526 0.599016 0.496352 11.00000 0.02365 0.01732 =
0.02277 -0.00437 -0.00464 -0.00528
AFIX 43
H12 2 0.219159 0.679579 0.473175 11.00000 -1.20000
AFIX 0
C13 1 0.303597 0.492853 0.456095 11.00000 0.02012 0.01625 =
0.01615 -0.00127 -0.00664 -0.00622
C13A 1 0.444096 0.469023 0.371011 11.00000 0.01862 0.01481 =
0.01602 -0.00019 -0.00666 -0.00389
C14 1 0.520458 0.550939 0.350735 11.00000 0.02269 0.01649 =
0.02050 -0.00269 -0.00773 -0.00590
AFIX 43
H14 2 0.480254 0.616767 0.394083 11.00000 -1.20000
AFIX 0
C15 1 0.652310 0.538999 0.269728 11.00000 0.02254 0.02010 =
0.02625 -0.00132 -0.00781 -0.01000
AFIX 43
H15 2 0.701290 0.595894 0.258244 11.00000 -1.20000
AFIX 0
C16 1 0.712857 0.443398 0.205188 11.00000 0.01852 0.02315 =
0.02642 -0.00453 -0.00212 -0.00743
AFIX 43
H16 2 0.802673 0.435140 0.148619 11.00000 -1.20000
AFIX 0
C17 1 0.640546 0.360396 0.224438 11.00000 0.02032 0.01810 =
0.02216 -0.00507 -0.00391 -0.00476
AFIX 43
H17 2 0.681655 0.294797 0.180736 11.00000 -1.20000
AFIX 0
C17A 1 0.508622 0.371503 0.306765 11.00000 0.01824 0.01467 =
0.01770 -0.00044 -0.00623 -0.00574
O18 4 0.339943 0.142212 0.564870 11.00000 0.02011 0.01676 =
0.01619 -0.00186 -0.00509 -0.00655
O19 4 0.250430 0.395798 0.510329 11.00000 0.01782 0.01600 =
0.01792 -0.00221 -0.00288 -0.00484
C18 1 0.453604 0.253280 0.117866 11.00000 0.01988 0.02216 =
0.01840 -0.00337 -0.00744 -0.00713
C19 1 0.474656 0.347213 0.026756 11.00000 0.02569 0.02014 =
0.02299 -0.00185 -0.00840 -0.00695
AFIX 43
H19 2 0.429460 0.432036 0.036840 11.00000 -1.20000
AFIX 0
C20 1 0.562247 0.316283 -0.079210 11.00000 0.02659 0.02910 =
0.01992 0.00124 -0.00789 -0.01043
AFIX 43
H20 2 0.577191 0.380592 -0.141437 11.00000 -1.20000
AFIX 0
C21 1 0.628507 0.192562 -0.095722 11.00000 0.02113 0.03372 =
0.02027 -0.00643 -0.00859 -0.00572
C22 1 0.606146 0.099720 -0.002970 11.00000 0.03802 0.02275 =
0.02613 -0.00760 -0.01154 -0.00250
AFIX 43
H22 2 0.651317 0.014844 -0.012877 11.00000 -1.20000
AFIX 0
C23 1 0.519161 0.129031 0.103482 11.00000 0.03772 0.02103 =
0.02155 -0.00168 -0.00996 -0.00799
AFIX 43
H23 2 0.504526 0.064868 0.165925 11.00000 -1.20000
AFIX 0
C24 1 0.720859 0.159609 -0.211683 11.00000 0.02904 0.04451 =
0.02237 -0.01012 -0.00759 -0.00456
AFIX 137
H24A 2 0.694267 0.229732 -0.269594 11.00000 -1.50000
H24B 2 0.707489 0.086191 -0.221990 11.00000 -1.50000
H24C 2 0.820799 0.141504 -0.218776 11.00000 -1.50000
AFIX 0
C25 1 -0.044837 0.292174 0.862455 11.00000 0.01851 0.03340 =
0.01970 -0.00407 -0.00337 -0.00994
AFIX 23
H25A 2 -0.089738 0.232837 0.862308 11.00000 -1.20000
H25B 2 -0.114917 0.376593 0.859809 11.00000 -1.20000
AFIX 0
C26 1 -0.004866 0.258587 0.969824 11.00000 0.01683 0.02450 =
0.01813 -0.00565 -0.00294 -0.00451
C27 1 -0.042478 0.164605 1.055785 11.00000 0.02227 0.02364 =
0.02533 -0.00494 -0.00540 -0.00753
AFIX 43
H27 2 -0.093326 0.119180 1.046874 11.00000 -1.20000
AFIX 0
C28 1 -0.006045 0.136675 1.154870 11.00000 0.03071 0.02634 =
0.02513 0.00077 -0.00937 -0.00649
AFIX 43
H28 2 -0.033377 0.073309 1.213575 11.00000 -1.20000
AFIX 0
C29 1 0.069863 0.201195 1.167697 11.00000 0.03119 0.03777 =
0.02637 -0.00364 -0.01433 -0.00618
AFIX 43
H29 2 0.095792 0.181438 1.234727 11.00000 -1.20000
AFIX 0
C30 1 0.108069 0.294899 1.082378 11.00000 0.02604 0.03944 =
0.03182 -0.00957 -0.01003 -0.01216
AFIX 43
H30 2 0.159859 0.339513 1.091183 11.00000 -1.20000
AFIX 0
C31 1 0.070723 0.323394 0.984404 11.00000 0.02334 0.03076 =
0.02344 -0.00444 -0.00354 -0.01192
AFIX 43
H31 2 0.096909 0.387811 0.926505 11.00000 -1.20000
PART -1
AFIX 0
O3 4 0.115394 0.051815 0.544594 10.50000 0.05148 0.07042 =
0.04122 -0.01579 -0.00087 -0.03810
H3 2 0.182970 0.084952 0.503055 10.50000 -1.50000
C32 1 0.047017 0.043440 0.468424 10.50000 0.03242 0.01474 =
0.01780 -0.00274 -0.00200 -0.00371
AFIX 23
H32A 2 -0.011759 0.128074 0.444417 10.50000 -1.20000
H32B 2 0.121887 0.012197 0.399757 10.50000 -1.20000
AFIX 0
C33 1 -0.041231 -0.036113 0.517987 10.50000 0.10281 0.12210 =
0.07366 -0.01381 -0.02360 -0.06007
AFIX 33
H33A 2 -0.082799 -0.036983 0.462603 10.50000 -1.50000
H33B 2 0.016411 -0.120799 0.540200 10.50000 -1.50000
H33C 2 -0.117428 -0.004755 0.584925 10.50000 -1.50000
AFIX 0
HKLF 4
REM ZV-2590 in P-1
REM wR2 = 0.0881, GooF = S = 1.062, Restrained GooF = 1.062 for all data
REM R1 = 0.0341 for 5577 Fo > 4sig(Fo) and 0.0351 for all 5824 data
REM 375 parameters refined using 0 restraints
END
WGHT 0.0392 0.6420
REM Highest difference peak 0.355, deepest hole -0.378, 1-sigma level 0.042
Q1 1 0.3952 0.2744 0.1689 11.00000 0.05 0.36
Q2 1 0.6657 0.1818 -0.2665 11.00000 0.05 0.26
Q3 1 0.2598 0.5572 0.4673 11.00000 0.05 0.26
Q4 1 0.4684 0.2029 0.1124 11.00000 0.05 0.25
Q5 1 0.1086 0.5025 0.5956 11.00000 0.05 0.24
Q6 1 0.2503 0.1516 0.7124 11.00000 0.05 0.24
Q7 1 0.4935 0.1547 0.4433 11.00000 0.05 0.24
;
_shelx_res_checksum 26937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S S1 0.34319(3) 0.29237(3) 0.25323(2) 0.01869(9) Uani d 1 . .
O O1 0.26473(9) 0.42189(9) 0.23711(8) 0.0254(2) Uani d 1 . .
O O2 0.27094(10) 0.20120(9) 0.30881(8) 0.0275(2) Uani d 1 . .
N N1 0.44474(10) 0.27652(9) 0.32641(8) 0.0172(2) Uani d 1 . .
C C2 0.51453(13) 0.15058(10) 0.37966(10) 0.0191(2) Uani d 1 . .
H H2A 0.485159 0.088176 0.364704 0.023 Uiso calc 1 . .
H H2B 0.619013 0.129923 0.346117 0.023 Uiso calc 1 . .
C C3 0.47475(12) 0.14584(10) 0.50358(10) 0.0175(2) Uani d 1 . .
C C4 0.54024(13) 0.15296(11) 0.57161(10) 0.0198(2) Uani d 1 . .
H H4 0.634721 0.154918 0.550100 0.024 Uiso calc 1 . .
C C5 0.43909(13) 0.15696(11) 0.68239(10) 0.0199(2) Uani d 1 . .
H H5 0.453219 0.162182 0.748959 0.024 Uiso calc 1 . .
C C6 0.31931(13) 0.15184(10) 0.67389(10) 0.0185(2) Uani d 1 . .
C C7 0.17501(13) 0.15988(11) 0.75523(10) 0.0220(2) Uani d 1 . .
H H7A 0.131541 0.114502 0.731987 0.026 Uiso calc 1 . .
H H7B 0.183651 0.118517 0.831302 0.026 Uiso calc 1 . .
N N8 0.08088(11) 0.28896(10) 0.76194(8) 0.0200(2) Uani d 1 . .
C C9 0.04134(13) 0.35259(11) 0.65683(10) 0.0204(2) Uani d 1 . .
H H9A -0.061979 0.397627 0.677668 0.024 Uiso calc 1 . .
H H9B 0.060752 0.289099 0.611373 0.024 Uiso calc 1 . .
C C10 0.11988(12) 0.44237(11) 0.58612(10) 0.0189(2) Uani d 1 . .
C C11 0.09010(13) 0.56626(12) 0.57983(10) 0.0223(3) Uani d 1 . .
H H11 0.006365 0.620768 0.622820 0.027 Uiso calc 1 . .
C C12 0.20853(13) 0.59902(11) 0.49635(11) 0.0221(2) Uani d 1 . .
H H12 0.219159 0.679579 0.473175 0.027 Uiso calc 1 . .
C C13 0.30360(12) 0.49285(11) 0.45610(10) 0.0173(2) Uani d 1 . .
C C13A 0.44410(12) 0.46902(10) 0.37101(10) 0.0170(2) Uani d 1 . .
C C14 0.52046(13) 0.55094(11) 0.35073(10) 0.0197(2) Uani d 1 . .
H H14 0.480254 0.616767 0.394083 0.024 Uiso calc 1 . .
C C15 0.65231(13) 0.53900(11) 0.26973(11) 0.0223(2) Uani d 1 . .
H H15 0.701290 0.595894 0.258244 0.027 Uiso calc 1 . .
C C16 0.71286(13) 0.44340(12) 0.20519(11) 0.0238(3) Uani d 1 . .
H H16 0.802673 0.435140 0.148619 0.029 Uiso calc 1 . .
C C17 0.64055(13) 0.36040(11) 0.22444(10) 0.0210(2) Uani d 1 . .
H H17 0.681655 0.294797 0.180736 0.025 Uiso calc 1 . .
C C17A 0.50862(12) 0.37150(10) 0.30676(10) 0.0169(2) Uani d 1 . .
O O18 0.33994(9) 0.14221(7) 0.56487(7) 0.01775(17) Uani d 1 . .
O O19 0.25043(9) 0.39580(7) 0.51033(7) 0.01831(18) Uani d 1 . .
C C18 0.45360(13) 0.25328(11) 0.11787(10) 0.0194(2) Uani d 1 . .
C C19 0.47466(14) 0.34721(12) 0.02676(11) 0.0231(3) Uani d 1 . .
H H19 0.429460 0.432036 0.036840 0.028 Uiso calc 1 . .
C C20 0.56225(14) 0.31628(13) -0.07921(11) 0.0256(3) Uani d 1 . .
H H20 0.577191 0.380592 -0.141437 0.031 Uiso calc 1 . .
C C21 0.62851(13) 0.19256(13) -0.09572(11) 0.0248(3) Uani d 1 . .
C C22 0.60615(16) 0.09972(13) -0.00297(12) 0.0298(3) Uani d 1 . .
H H22 0.651317 0.014844 -0.012877 0.036 Uiso calc 1 . .
C C23 0.51916(15) 0.12903(12) 0.10348(11) 0.0273(3) Uani d 1 . .
H H23 0.504526 0.064868 0.165925 0.033 Uiso calc 1 . .
C C24 0.72086(16) 0.15961(15) -0.21168(12) 0.0332(3) Uani d 1 . .
H H24A 0.694267 0.229732 -0.269594 0.050 Uiso calc 1 . .
H H24B 0.707489 0.086191 -0.221990 0.050 Uiso calc 1 . .
H H24C 0.820799 0.141504 -0.218776 0.050 Uiso calc 1 . .
C C25 -0.04484(13) 0.29217(13) 0.86246(11) 0.0241(3) Uani d 1 . .
H H25A -0.089738 0.232837 0.862308 0.029 Uiso calc 1 . .
H H25B -0.114917 0.376593 0.859809 0.029 Uiso calc 1 . .
C C26 -0.00487(12) 0.25859(12) 0.96982(10) 0.0207(2) Uani d 1 . .
C C27 -0.04248(13) 0.16461(12) 1.05579(11) 0.0240(3) Uani d 1 . .
H H27 -0.093326 0.119180 1.046874 0.029 Uiso calc 1 . .
C C28 -0.00605(15) 0.13668(13) 1.15487(12) 0.0290(3) Uani d 1 . .
H H28 -0.033377 0.073309 1.213575 0.035 Uiso calc 1 . .
C C29 0.06986(15) 0.20120(14) 1.16770(12) 0.0318(3) Uani d 1 . .
H H29 0.095792 0.181438 1.234727 0.038 Uiso calc 1 . .
C C30 0.10807(15) 0.29490(14) 1.08238(12) 0.0306(3) Uani d 1 . .
H H30 0.159859 0.339513 1.091183 0.037 Uiso calc 1 . .
C C31 0.07072(14) 0.32339(13) 0.98440(11) 0.0258(3) Uani d 1 . .
H H31 0.096909 0.387811 0.926505 0.031 Uiso calc 1 . .
O O3 0.1154(3) 0.0518(3) 0.5446(2) 0.0509(6) Uani d 0.5 A -1
H H3 0.183(6) 0.085(5) 0.503(5) 0.076 Uiso d 0.5 B -1
C C32 0.0470(6) 0.0434(4) 0.4684(5) 0.0246(10) Uani d 0.5 A -1
H H32A -0.011759 0.128074 0.444417 0.030 Uiso calc 0.5 A -1
H H32B 0.121887 0.012197 0.399757 0.030 Uiso calc 0.5 A -1
C C33 -0.0412(13) -0.0361(10) 0.5180(10) 0.093(4) Uani d 0.5 A -1
H H33A -0.082799 -0.036983 0.462603 0.140 Uiso calc 0.5 A -1
H H33B 0.016411 -0.120799 0.540200 0.140 Uiso calc 0.5 A -1
H H33C -0.117428 -0.004755 0.584925 0.140 Uiso calc 0.5 A -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
S1 0.01708(14) 0.02084(16) 0.01848(15) -0.00704(11) -0.00430(11) -0.00365(11)
O1 0.0207(4) 0.0262(5) 0.0259(5) -0.0012(4) -0.0080(4) -0.0067(4)
O2 0.0265(5) 0.0350(5) 0.0263(5) -0.0196(4) -0.0040(4) -0.0042(4)
N1 0.0208(5) 0.0145(5) 0.0166(5) -0.0065(4) -0.0056(4) -0.0018(4)
C2 0.0227(6) 0.0136(5) 0.0188(6) -0.0043(4) -0.0053(5) -0.0027(4)
C3 0.0185(5) 0.0114(5) 0.0199(6) -0.0040(4) -0.0045(4) -0.0014(4)
C4 0.0205(6) 0.0153(5) 0.0233(6) -0.0052(4) -0.0072(5) -0.0027(4)
C5 0.0252(6) 0.0155(5) 0.0195(6) -0.0050(4) -0.0086(5) -0.0030(4)
C6 0.0238(6) 0.0131(5) 0.0161(5) -0.0040(4) -0.0060(4) -0.0015(4)
C7 0.0247(6) 0.0193(6) 0.0196(6) -0.0083(5) -0.0046(5) -0.0008(4)
N8 0.0187(5) 0.0216(5) 0.0166(5) -0.0054(4) -0.0039(4) -0.0017(4)
C9 0.0184(5) 0.0234(6) 0.0184(6) -0.0068(5) -0.0054(4) -0.0018(5)
C10 0.0165(5) 0.0226(6) 0.0156(5) -0.0040(4) -0.0041(4) -0.0039(4)
C11 0.0205(6) 0.0212(6) 0.0208(6) -0.0033(5) -0.0032(5) -0.0056(5)
C12 0.0237(6) 0.0173(6) 0.0228(6) -0.0053(5) -0.0046(5) -0.0044(5)
C13 0.0201(6) 0.0163(5) 0.0161(5) -0.0062(4) -0.0066(4) -0.0013(4)
C13A 0.0186(5) 0.0148(5) 0.0160(5) -0.0039(4) -0.0067(4) -0.0002(4)
C14 0.0227(6) 0.0165(5) 0.0205(6) -0.0059(4) -0.0077(5) -0.0027(4)
C15 0.0225(6) 0.0201(6) 0.0262(6) -0.0100(5) -0.0078(5) -0.0013(5)
C16 0.0185(6) 0.0231(6) 0.0264(6) -0.0074(5) -0.0021(5) -0.0045(5)
C17 0.0203(6) 0.0181(6) 0.0222(6) -0.0048(4) -0.0039(5) -0.0051(4)
C17A 0.0182(5) 0.0147(5) 0.0177(5) -0.0057(4) -0.0062(4) -0.0004(4)
O18 0.0201(4) 0.0168(4) 0.0162(4) -0.0066(3) -0.0051(3) -0.0019(3)
O19 0.0178(4) 0.0160(4) 0.0179(4) -0.0048(3) -0.0029(3) -0.0022(3)
C18 0.0199(5) 0.0222(6) 0.0184(6) -0.0071(5) -0.0074(4) -0.0034(4)
C19 0.0257(6) 0.0201(6) 0.0230(6) -0.0070(5) -0.0084(5) -0.0018(5)
C20 0.0266(6) 0.0291(7) 0.0199(6) -0.0104(5) -0.0079(5) 0.0012(5)
C21 0.0211(6) 0.0337(7) 0.0203(6) -0.0057(5) -0.0086(5) -0.0064(5)
C22 0.0380(8) 0.0227(6) 0.0261(7) -0.0025(5) -0.0115(6) -0.0076(5)
C23 0.0377(7) 0.0210(6) 0.0216(6) -0.0080(5) -0.0100(5) -0.0017(5)
C24 0.0290(7) 0.0445(8) 0.0224(7) -0.0046(6) -0.0076(5) -0.0101(6)
C25 0.0185(6) 0.0334(7) 0.0197(6) -0.0099(5) -0.0034(5) -0.0041(5)
C26 0.0168(5) 0.0245(6) 0.0181(6) -0.0045(5) -0.0029(4) -0.0056(5)
C27 0.0223(6) 0.0236(6) 0.0253(6) -0.0075(5) -0.0054(5) -0.0049(5)
C28 0.0307(7) 0.0263(7) 0.0251(7) -0.0065(5) -0.0094(5) 0.0008(5)
C29 0.0312(7) 0.0378(8) 0.0264(7) -0.0062(6) -0.0143(6) -0.0036(6)
C30 0.0260(7) 0.0394(8) 0.0318(7) -0.0122(6) -0.0100(6) -0.0096(6)
C31 0.0233(6) 0.0308(7) 0.0234(6) -0.0119(5) -0.0035(5) -0.0044(5)
O3 0.0515(15) 0.0704(18) 0.0412(13) -0.0381(14) -0.0009(11) -0.0158(12)
C32 0.032(2) 0.0147(16) 0.0178(17) -0.0037(14) -0.0020(15) -0.0027(13)
C33 0.103(8) 0.122(8) 0.074(7) -0.060(6) -0.024(6) -0.014(5)
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'
S S 0.3331 0.5567 '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
O1 S1 O2 . . 120.65(6) ?
O1 S1 N1 . . 106.82(5) ?
O2 S1 N1 . . 106.39(5) ?
O1 S1 C18 . . 107.02(6) ?
O2 S1 C18 . . 107.44(6) ?
N1 S1 C18 . . 108.00(5) ?
C17A N1 C2 . . 116.81(9) ?
C17A N1 S1 . . 119.73(8) ?
C2 N1 S1 . . 119.66(8) ?
C3 C2 N1 . . 110.33(9) ?
C3 C2 H2A . . 109.6 ?
N1 C2 H2A . . 109.6 ?
C3 C2 H2B . . 109.6 ?
N1 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.1 ?
C4 C3 O18 . . 110.28(10) ?
C4 C3 C2 . . 133.66(11) ?
O18 C3 C2 . . 115.88(10) ?
C3 C4 C5 . . 106.38(11) ?
C3 C4 H4 . . 126.8 ?
C5 C4 H4 . . 126.8 ?
C6 C5 C4 . . 106.62(11) ?
C6 C5 H5 . . 126.7 ?
C4 C5 H5 . . 126.7 ?
C5 C6 O18 . . 109.96(10) ?
C5 C6 C7 . . 133.39(11) ?
O18 C6 C7 . . 116.59(10) ?
N8 C7 C6 . . 112.77(10) ?
N8 C7 H7A . . 109.0 ?
C6 C7 H7A . . 109.0 ?
N8 C7 H7B . . 109.0 ?
C6 C7 H7B . . 109.0 ?
H7A C7 H7B . . 107.8 ?
C25 N8 C7 . . 109.86(10) ?
C25 N8 C9 . . 111.95(9) ?
C7 N8 C9 . . 113.15(9) ?
N8 C9 C10 . . 113.10(10) ?
N8 C9 H9A . . 109.0 ?
C10 C9 H9A . . 109.0 ?
N8 C9 H9B . . 109.0 ?
C10 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
C11 C10 O19 . . 109.65(10) ?
C11 C10 C9 . . 133.17(11) ?
O19 C10 C9 . . 117.17(10) ?
C10 C11 C12 . . 106.75(11) ?
C10 C11 H11 . . 126.6 ?
C12 C11 H11 . . 126.6 ?
C13 C12 C11 . . 106.89(11) ?
C13 C12 H12 . . 126.6 ?
C11 C12 H12 . . 126.6 ?
C12 C13 O19 . . 109.34(10) ?
C12 C13 C13A . . 131.60(11) ?
O19 C13 C13A . . 119.05(10) ?
C17A C13A C14 . . 117.06(11) ?
C17A C13A C13 . . 125.36(10) ?
C14 C13A C13 . . 117.58(10) ?
C15 C14 C13A . . 122.22(11) ?
C15 C14 H14 . . 118.9 ?
C13A C14 H14 . . 118.9 ?
C14 C15 C16 . . 119.77(11) ?
C14 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
C17 C16 C15 . . 119.17(11) ?
C17 C16 H16 . . 120.4 ?
C15 C16 H16 . . 120.4 ?
C16 C17 C17A . . 121.10(11) ?
C16 C17 H17 . . 119.4 ?
C17A C17 H17 . . 119.4 ?
C17 C17A C13A . . 120.65(11) ?
C17 C17A N1 . . 117.53(10) ?
C13A C17A N1 . . 121.77(10) ?
C3 O18 C6 . . 106.71(9) ?
C13 O19 C10 . . 107.37(9) ?
C19 C18 C23 . . 120.47(12) ?
C19 C18 S1 . . 119.61(9) ?
C23 C18 S1 . . 119.92(10) ?
C18 C19 C20 . . 119.50(12) ?
C18 C19 H19 . . 120.2 ?
C20 C19 H19 . . 120.2 ?
C19 C20 C21 . . 121.04(12) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C20 C21 C22 . . 118.49(12) ?
C20 C21 C24 . . 120.77(12) ?
C22 C21 C24 . . 120.73(13) ?
C23 C22 C21 . . 121.19(12) ?
C23 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
C22 C23 C18 . . 119.30(12) ?
C22 C23 H23 . . 120.3 ?
C18 C23 H23 . . 120.3 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N8 C25 C26 . . 110.98(10) ?
N8 C25 H25A . . 109.4 ?
C26 C25 H25A . . 109.4 ?
N8 C25 H25B . . 109.4 ?
C26 C25 H25B . . 109.4 ?
H25A C25 H25B . . 108.0 ?
C27 C26 C31 . . 118.74(12) ?
C27 C26 C25 . . 121.66(11) ?
C31 C26 C25 . . 119.59(11) ?
C26 C27 C28 . . 120.51(12) ?
C26 C27 H27 . . 119.7 ?
C28 C27 H27 . . 119.7 ?
C29 C28 C27 . . 120.05(13) ?
C29 C28 H28 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C28 C29 C30 . . 119.86(13) ?
C28 C29 H29 . . 120.1 ?
C30 C29 H29 . . 120.1 ?
C31 C30 C29 . . 120.07(13) ?
C31 C30 H30 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C30 C31 C26 . . 120.76(13) ?
C30 C31 H31 . . 119.6 ?
C26 C31 H31 . . 119.6 ?
C32 O3 H3 . . 108(4) ?
C33 C32 O3 . . 114.2(4) ?
C33 C32 H32A . . 108.7 ?
O3 C32 H32A . . 108.7 ?
C33 C32 H32B . . 108.7 ?
O3 C32 H32B . . 108.7 ?
H32A C32 H32B . . 107.6 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.4309(9) ?
S1 O2 . 1.4339(9) ?
S1 N1 . 1.6246(10) ?
S1 C18 . 1.7688(12) ?
N1 C17A . 1.4435(14) ?
N1 C2 . 1.4843(14) ?
C2 C3 . 1.4829(16) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.3517(17) ?
C3 O18 . 1.3688(14) ?
C4 C5 . 1.4300(17) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.3534(17) ?
C5 H5 . 0.9500 ?
C6 O18 . 1.3711(14) ?
C6 C7 . 1.4869(17) ?
C7 N8 . 1.4712(15) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
N8 C25 . 1.4699(15) ?
N8 C9 . 1.4875(15) ?
C9 C10 . 1.4912(16) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.3544(18) ?
C10 O19 . 1.3725(14) ?
C11 C12 . 1.4235(17) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.3609(17) ?
C12 H12 . 0.9500 ?
C13 O19 . 1.3690(14) ?
C13 C13A . 1.4635(16) ?
C13A C17A . 1.4041(16) ?
C13A C14 . 1.4045(16) ?
C14 C15 . 1.3841(17) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3911(18) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.3852(17) ?
C16 H16 . 0.9500 ?
C17 C17A . 1.3923(16) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.3880(17) ?
C18 C23 . 1.3900(18) ?
C19 C20 . 1.3881(18) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.3915(19) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.3942(19) ?
C21 C24 . 1.5090(18) ?
C22 C23 . 1.3867(19) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 C26 . 1.5101(17) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.3930(18) ?
C26 C31 . 1.3948(18) ?
C27 C28 . 1.3952(19) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.384(2) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.389(2) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.3859(19) ?
C30 H30 . 0.9500 ?
C31 H31 . 0.9500 ?
O3 C32 . 1.474(7) ?
O3 H3 . 0.88(6) ?
C32 C33 . 1.438(7) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 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
C9 H9A O1 2_566 0.99 2.53 3.4057(17) 148 yes
C25 H25B O1 2_566 0.99 2.59 3.5125(18) 155 yes
O3 H3 O2 . 0.88(7) 2.52(6) 3.251(3) 141(6) yes
O3 H3 O18 . 0.88(7) 2.47(7) 3.097(4) 129(5) yes
C2 H2A Cg1 2_656 0.99 2.56 3.2916(12) 131 yes
C16 H16 Cg5 1_654 0.95 2.80 3.5220(15) 133 yes
C20 H20 Cg3 2_665 0.95 2.83 3.5707(15) 135 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 S1 N1 C17A . . . . -36.74(10) ?
O2 S1 N1 C17A . . . . -166.83(9) ?
C18 S1 N1 C17A . . . . 78.08(10) ?
O1 S1 N1 C2 . . . . 165.92(8) ?
O2 S1 N1 C2 . . . . 35.83(10) ?
C18 S1 N1 C2 . . . . -79.25(9) ?
C17A N1 C2 C3 . . . . 79.15(12) ?
S1 N1 C2 C3 . . . . -122.87(9) ?
N1 C2 C3 C4 . . . . -99.88(15) ?
N1 C2 C3 O18 . . . . 74.60(12) ?
O18 C3 C4 C5 . . . . -1.38(13) ?
C2 C3 C4 C5 . . . . 173.32(12) ?
C3 C4 C5 C6 . . . . 0.07(13) ?
C4 C5 C6 O18 . . . . 1.27(13) ?
C4 C5 C6 C7 . . . . -175.70(12) ?
C5 C6 C7 N8 . . . . 85.18(16) ?
O18 C6 C7 N8 . . . . -91.63(12) ?
C6 C7 N8 C25 . . . . -165.59(10) ?
C6 C7 N8 C9 . . . . 68.49(13) ?
C25 N8 C9 C10 . . . . 131.45(11) ?
C7 N8 C9 C10 . . . . -103.75(12) ?
N8 C9 C10 C11 . . . . -93.30(16) ?
N8 C9 C10 O19 . . . . 86.32(13) ?
O19 C10 C11 C12 . . . . -0.43(14) ?
C9 C10 C11 C12 . . . . 179.21(13) ?
C10 C11 C12 C13 . . . . 0.30(14) ?
C11 C12 C13 O19 . . . . -0.06(14) ?
C11 C12 C13 C13A . . . . -179.21(12) ?
C12 C13 C13A C17A . . . . -154.74(13) ?
O19 C13 C13A C17A . . . . 26.17(17) ?
C12 C13 C13A C14 . . . . 24.52(19) ?
O19 C13 C13A C14 . . . . -154.57(10) ?
C17A C13A C14 C15 . . . . 1.30(17) ?
C13 C13A C14 C15 . . . . -178.02(11) ?
C13A C14 C15 C16 . . . . 0.15(19) ?
C14 C15 C16 C17 . . . . -0.92(19) ?
C15 C16 C17 C17A . . . . 0.22(19) ?
C16 C17 C17A C13A . . . . 1.28(18) ?
C16 C17 C17A N1 . . . . -176.08(11) ?
C14 C13A C17A C17 . . . . -1.99(17) ?
C13 C13A C17A C17 . . . . 177.27(11) ?
C14 C13A C17A N1 . . . . 175.27(10) ?
C13 C13A C17A N1 . . . . -5.47(18) ?
C2 N1 C17A C17 . . . . 68.97(14) ?
S1 N1 C17A C17 . . . . -88.99(12) ?
C2 N1 C17A C13A . . . . -108.37(12) ?
S1 N1 C17A C13A . . . . 93.67(12) ?
C4 C3 O18 C6 . . . . 2.15(12) ?
C2 C3 O18 C6 . . . . -173.59(9) ?
C5 C6 O18 C3 . . . . -2.10(12) ?
C7 C6 O18 C3 . . . . 175.43(9) ?
C12 C13 O19 C10 . . . . -0.20(13) ?
C13A C13 O19 C10 . . . . 179.08(10) ?
C11 C10 O19 C13 . . . . 0.40(13) ?
C9 C10 O19 C13 . . . . -179.30(10) ?
O1 S1 C18 C19 . . . . 14.28(12) ?
O2 S1 C18 C19 . . . . 145.20(10) ?
N1 S1 C18 C19 . . . . -100.41(10) ?
O1 S1 C18 C23 . . . . -166.03(10) ?
O2 S1 C18 C23 . . . . -35.11(12) ?
N1 S1 C18 C23 . . . . 79.28(11) ?
C23 C18 C19 C20 . . . . -0.19(19) ?
S1 C18 C19 C20 . . . . 179.50(10) ?
C18 C19 C20 C21 . . . . 0.46(19) ?
C19 C20 C21 C22 . . . . -0.6(2) ?
C19 C20 C21 C24 . . . . 178.56(12) ?
C20 C21 C22 C23 . . . . 0.5(2) ?
C24 C21 C22 C23 . . . . -178.67(13) ?
C21 C22 C23 C18 . . . . -0.2(2) ?
C19 C18 C23 C22 . . . . 0.1(2) ?
S1 C18 C23 C22 . . . . -179.60(11) ?
C7 N8 C25 C26 . . . . 68.38(13) ?
C9 N8 C25 C26 . . . . -165.03(10) ?
N8 C25 C26 C27 . . . . -126.60(12) ?
N8 C25 C26 C31 . . . . 53.88(16) ?
C31 C26 C27 C28 . . . . 0.49(19) ?
C25 C26 C27 C28 . . . . -179.04(12) ?
C26 C27 C28 C29 . . . . -1.0(2) ?
C27 C28 C29 C30 . . . . 0.8(2) ?
C28 C29 C30 C31 . . . . -0.3(2) ?
C29 C30 C31 C26 . . . . -0.2(2) ?
C27 C26 C31 C30 . . . . 0.11(19) ?
C25 C26 C31 C30 . . . . 179.65(12) ?