#------------------------------------------------------------------------------
#$Date: 2021-06-17 08:18:58 +0300 (Thu, 17 Jun 2021) $
#$Revision: 266525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022392.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_2022392
loop_
_publ_author_name
'Shi, Linqi'
'Sun, Zipei'
'Tian, Jiajie'
'Huang, Yaodong'
'Meng, Jiben'
_publ_section_title
;
Study of naphthopyran derivatives: structure and photochromic properties
in solution and in polymer film
;
_journal_coeditor_code CU3171
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229621005969
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac 'C33 H22 O'
_chemical_formula_moiety 'C33 H22 O'
_chemical_formula_sum 'C33 H22 O'
_chemical_formula_weight 434.50
_chemical_name_systematic
;
3,3-Bis(naphthalen-1-yl)-3H-naphtho[2,1-b]pyran
;
_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 geom
_atom_sites_solution_primary direct
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha 80.865(16)
_cell_angle_beta 73.669(19)
_cell_angle_gamma 82.30(2)
_cell_formula_units_Z 2
_cell_length_a 9.990(3)
_cell_length_b 10.700(4)
_cell_length_c 11.016(4)
_cell_measurement_reflns_used 3784
_cell_measurement_temperature 113.15
_cell_measurement_theta_max 27.9
_cell_measurement_theta_min 1.9
_cell_volume 1110.7(7)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 113.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type 'Bruker P4'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0366
_diffrn_reflns_av_unetI/netI 0.0611
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 14345
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.882
_diffrn_reflns_theta_min 1.936
_diffrn_source_current 24.0
_diffrn_source_power 1.2
_diffrn_source_voltage 50.0
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.077
_exptl_absorpt_correction_type none
_exptl_crystal_colour Colorless
_exptl_crystal_density_diffrn 1.299
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description Prism
_exptl_crystal_F_000 456
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.12
_refine_diff_density_max 0.202
_refine_diff_density_min -0.246
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.021
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 307
_refine_ls_number_reflns 5265
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.021
_refine_ls_R_factor_all 0.0670
_refine_ls_R_factor_gt 0.0404
_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^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0857
_refine_ls_wR_factor_ref 0.0927
_reflns_number_gt 3003
_reflns_number_total 5265
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file cu3171sup1.cif
_cod_data_source_block NP1
_cod_database_code 2022392
_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 0.985
_shelx_estimated_absorpt_t_max 0.991
_shelx_hkl_file
;
0 0 -1 35.13 1.52
0 0 1 27.95 1.34
0 0 1 32.07 1.28
0 0 -1 34.44 1.33
0 0 2 15.10 2.17
0 0 -2 14.77 1.63
0 0 2 14.09 1.43
0 0 -2 13.21 1.67
0 0 2 13.89 0.70
0 0 -2 13.26 0.63
0 0 -3 721.61 9.28
0 0 3 690.33 9.53
0 0 3 698.00 9.02
0 0 -3 668.87 8.27
0 0 3 638.17 4.19
0 0 -3 652.99 4.05
0 0 -4 8.00 2.09
0 0 -4 7.43 4.66
0 0 4 6.21 3.59
0 0 4 5.37 0.63
0 0 -4 5.87 0.63
0 0 -5 210.58 7.53
0 0 -5 191.95 6.34
0 0 5 190.43 5.84
0 0 5 202.14 3.29
0 0 -6 1581.03 28.75
0 0 -6 1488.00 26.17
0 0 6 1354.95 19.27
0 0 -7 24.28 9.21
0 0 -7 25.61 3.51
0 0 -8 7.99 6.83
0 0 -8 11.49 5.14
0 0 -9 18.67 13.14
0 0 -9 16.53 11.64
0 0 -10 0.61 3.66
0 0 -10 0.71 2.18
0 0 -11 9.10 7.07
0 0 -11 4.82 4.62
0 0 -12 5.87 5.09
0 0 -12 2.46 3.31
0 0 -13 36.16 21.73
0 0 -13 35.97 6.90
0 1 -13 1.14 2.30
0 1 -13 0.08 2.53
0 1 -12 11.78 14.59
0 1 -12 10.21 8.50
0 1 -11 0.80 2.65
0 1 -11 0.88 1.71
0 1 -10 34.54 25.23
0 1 -10 33.12 4.64
0 1 -9 77.30 8.05
0 1 -9 73.75 5.52
0 1 -8 2.52 1.95
0 1 -8 3.55 2.43
0 -1 8 3.00 2.02
0 1 -7 21.99 13.17
0 1 -7 19.37 3.18
0 -1 7 17.13 1.97
0 1 -7 17.39 1.60
0 1 -6 5.35 4.17
0 1 -6 6.34 3.20
0 -1 6 4.07 2.52
0 -1 6 5.67 3.27
0 1 -6 3.78 2.05
0 1 -5 201.43 7.53
0 1 -5 219.66 7.19
0 -1 5 206.51 6.64
0 -1 5 213.73 6.04
0 1 -5 209.33 4.83
0 1 -4 50.22 3.32
0 1 -4 48.35 3.58
0 1 -4 53.09 3.36
0 -1 4 52.67 3.08
0 -1 4 47.59 2.17
0 1 -4 48.52 2.86
0 1 -3 31.15 2.76
0 -1 3 31.24 2.78
0 1 -3 34.77 2.24
0 -1 3 34.23 2.42
0 -1 3 32.89 2.59
0 1 -3 33.16 1.88
0 1 -2 787.05 10.71
0 -1 2 1158.84 10.72
0 -1 2 1122.73 8.20
0 1 -2 1194.50 8.54
0 -1 2 1152.94 8.38
0 1 -2 1162.66 9.17
0 1 -1 81.75 4.17
0 -1 1 75.34 3.44
0 1 -1 68.60 2.15
0 -1 1 77.28 2.36
0 -1 1 78.84 3.38
0 1 -1 78.27 2.89
0 1 0 1207.39 6.53
0 -1 0 1171.76 6.24
0 -1 0 1260.13 5.23
0 -1 0 1038.36 6.41
0 1 0 1155.42 6.75
0 -1 -1 70.99 2.49
0 1 1 75.51 2.80
0 -1 -1 75.96 3.11
0 1 1 73.33 2.84
0 -1 -1 74.87 2.70
0 1 1 74.87 2.62
0 1 2 2794.04 15.02
0 -1 -2 2701.74 15.78
0 -1 -2 2755.89 18.33
0 1 2 2649.92 19.80
0 -1 -2 2760.59 8.83
0 1 2 2749.69 8.48
0 -1 -3 11.44 1.87
0 1 3 10.17 1.83
0 -1 -3 10.41 1.87
0 1 3 10.74 1.70
0 -1 -3 10.93 0.72
0 1 4 278.84 7.01
0 -1 -4 255.66 7.05
0 -1 -4 276.31 6.80
0 1 4 268.60 8.49
0 1 4 269.34 2.29
0 1 5 40.88 3.52
0 -1 -5 42.43 4.03
0 1 5 42.70 3.25
0 1 6 348.80 11.86
0 -1 -6 374.58 11.10
0 1 7 183.96 10.52
0 -1 -7 188.43 9.64
0 -1 -8 114.78 7.51
0 -1 -8 113.93 7.67
0 -1 -9 48.21 10.36
0 -1 -9 54.02 20.44
0 -1 -10 8.32 5.44
0 -1 -10 9.60 3.82
0 -1 -11 1.75 3.34
0 -1 -11 1.84 1.88
0 -1 -12 12.14 7.44
0 -1 -12 12.88 6.68
0 -1 -13 23.80 13.95
0 -1 -13 16.57 12.18
0 2 -13 1.09 3.18
0 2 -12 2.77 4.54
0 2 -12 0.47 2.30
0 2 -11 62.12 9.06
0 2 -11 59.61 5.68
0 2 -10 100.12 9.51
0 2 -10 90.78 7.17
0 2 -9 27.71 15.99
0 2 -9 26.85 12.30
0 -2 9 26.61 2.10
0 2 -8 18.22 13.02
0 2 -8 18.12 8.78
0 -2 8 15.31 1.92
0 2 -8 15.36 1.64
0 2 -7 18.97 11.02
0 2 -7 15.62 2.58
0 -2 7 15.80 2.10
0 2 -7 11.39 3.31
0 2 -6 62.82 6.00
0 2 -6 66.39 5.54
0 -2 6 62.70 4.80
0 -2 6 61.29 4.65
0 2 -6 59.77 4.04
0 2 -5 11.02 2.52
0 2 -5 16.12 1.91
0 -2 5 21.98 7.53
0 -2 5 17.21 2.97
0 2 -5 17.25 2.00
0 2 -4 239.65 7.31
0 2 -4 228.80 5.07
0 -2 4 230.28 5.03
0 -2 4 223.32 5.95
0 2 -4 223.83 5.30
0 2 -3 39.29 3.10
0 -2 3 34.19 3.08
0 2 -3 33.05 2.06
0 -2 3 33.07 1.88
0 -2 3 35.03 2.44
0 2 -3 35.64 2.19
0 -2 2 71.68 3.46
0 2 -2 76.63 4.12
0 2 -2 72.20 2.38
0 -2 2 73.71 2.42
0 -2 2 78.18 3.76
0 2 -2 69.97 3.11
0 2 -1 1129.74 10.33
0 -2 1 959.76 9.33
0 2 -1 956.31 5.95
0 -2 1 928.62 6.05
0 -2 1 997.33 10.49
0 2 -1 941.88 8.85
0 2 0 1128.77 8.96
0 -2 0 1096.24 9.88
0 -2 0 1128.06 7.71
0 -2 0 1088.77 8.13
0 -2 0 835.39 9.11
0 2 0 1195.26 9.50
0 2 1 2769.68 14.45
0 -2 -1 2673.53 14.82
0 -2 -1 2684.77 15.21
0 2 1 2780.50 15.93
0 -2 -1 2736.21 16.57
0 2 1 2735.93 14.13
0 2 2 1257.18 12.95
0 -2 -2 1284.84 12.50
0 2 2 1339.07 12.43
0 -2 -2 1249.33 12.83
0 -2 -2 1241.65 10.18
0 2 2 1349.61 10.51
0 2 3 107.66 6.02
0 -2 -3 105.05 4.48
0 -2 -3 110.06 5.06
0 2 3 114.17 4.93
0 -2 -3 107.73 3.61
0 2 3 107.13 3.34
0 2 4 65.07 4.02
0 -2 -4 65.67 3.63
0 -2 -4 69.31 4.11
0 2 4 64.37 3.76
0 -2 -4 67.89 3.13
0 2 4 65.76 2.48
0 2 5 43.36 4.49
0 -2 -5 46.32 5.52
0 -2 -5 42.99 2.96
0 2 5 42.40 2.50
0 2 6 34.69 4.11
0 -2 -6 36.63 4.61
0 2 6 36.72 2.09
0 2 7 1.81 3.31
0 -2 -7 0.83 2.25
0 2 8 11.47 7.38
0 -2 -8 11.61 6.53
0 2 9 60.42 5.97
0 -2 -9 62.87 6.44
0 -2 -10 1.73 2.21
0 -2 -10 1.29 2.16
0 -2 -11 2.39 4.03
0 -2 -11 -0.85 3.61
0 -2 -12 45.39 23.99
0 -2 -12 40.43 8.18
0 -2 -13 65.45 8.69
0 -2 -13 56.80 6.97
0 3 -13 0.92 2.76
0 3 -12 2.59 4.98
0 3 -11 95.19 11.45
0 3 -11 92.65 8.43
0 3 -10 719.92 19.34
0 3 -10 692.38 32.37
0 3 -9 15.63 8.03
0 3 -9 11.92 5.60
0 -3 9 9.46 5.94
0 3 -8 50.78 7.06
0 3 -8 59.39 4.48
0 -3 8 53.65 3.65
0 3 -8 41.69 4.30
0 3 -7 6.23 4.86
0 3 -7 3.47 2.05
0 -3 7 2.13 1.24
0 -3 7 4.33 2.29
0 3 -7 2.30 1.83
0 3 -6 38.28 4.98
0 3 -6 32.14 2.70
0 -3 6 31.15 2.88
0 -3 6 32.17 3.03
0 3 -6 30.72 2.63
0 3 -5 265.08 9.54
0 3 -5 247.51 7.96
0 -3 5 250.69 8.59
0 -3 5 239.44 7.47
0 3 -5 235.07 6.09
0 3 -4 442.04 12.17
0 3 -4 450.02 9.13
0 -3 4 433.12 8.81
0 -3 4 451.80 10.88
0 3 -4 456.47 10.30
0 3 -3 142.00 6.33
0 -3 3 139.29 5.21
0 3 -3 139.58 3.65
0 -3 3 133.60 3.39
0 -3 3 153.35 5.20
0 3 -3 142.94 5.42
0 3 -2 969.43 13.17
0 -3 2 980.87 12.19
0 3 -2 908.12 7.23
0 -3 2 836.90 7.11
0 -3 2 964.67 11.66
0 3 -2 933.54 11.08
0 3 -1 146.88 4.83
0 -3 1 140.97 5.01
0 3 -1 146.26 3.60
0 -3 1 144.40 3.37
0 -3 1 150.56 5.05
0 3 -1 137.85 4.54
0 -3 0 5396.19 24.33
0 3 0 5308.56 25.84
0 -3 0 5020.02 34.72
0 -3 0 5071.00 20.47
0 3 0 5231.58 29.02
0 -3 0 5638.59 31.59
0 -3 -1 123.95 4.77
0 3 1 126.69 5.05
0 -3 -1 132.72 5.26
0 3 1 116.38 4.14
0 -3 -1 126.30 5.04
0 3 1 120.76 4.75
0 3 2 59.59 3.39
0 -3 -2 57.24 3.18
0 -3 -2 60.75 3.94
0 3 2 57.80 3.33
0 -3 -2 58.10 3.68
0 3 2 55.12 2.85
0 3 3 88.48 4.63
0 -3 -3 86.20 4.44
0 -3 -3 90.28 4.87
0 3 3 91.95 4.70
0 -3 -3 89.68 4.07
0 3 3 88.42 3.73
0 3 4 9.80 5.60
0 -3 -4 8.32 2.74
0 -3 -4 8.51 5.85
0 3 4 8.05 4.19
0 -3 -4 7.26 1.48
0 3 4 8.51 4.37
0 3 5 23.12 3.00
0 -3 -5 25.51 3.54
0 -3 -5 24.09 1.90
0 3 5 21.61 1.87
0 3 6 43.33 5.72
0 -3 -6 39.70 5.70
0 -3 -6 36.94 2.63
0 3 6 35.25 2.50
0 3 7 9.53 6.19
0 -3 -7 8.63 4.58
0 -3 -7 6.66 1.04
0 3 8 3.06 3.50
0 -3 -8 1.62 2.13
0 3 9 12.29 7.30
0 -3 -9 11.84 7.78
0 3 10 32.19 6.91
0 -3 -10 29.39 4.97
0 3 11 5.35 3.99
0 -3 -11 4.98 4.17
0 -3 -12 3.34 4.81
0 -3 -12 4.57 3.35
0 -3 -13 7.44 5.71
0 -3 -13 5.41 6.52
0 4 -12 11.27 11.14
0 4 -11 -0.66 4.10
0 4 -10 3.05 2.38
0 4 -9 137.37 12.29
0 4 -9 129.05 8.90
0 -4 9 117.65 9.41
0 4 -8 492.53 18.54
0 4 -8 416.08 11.30
0 -4 8 438.28 13.06
0 4 -7 46.26 20.51
0 4 -7 36.40 4.04
0 -4 7 33.04 2.87
0 -4 7 36.77 10.99
0 4 -6 0.07 2.31
0 4 -6 0.14 0.60
0 -4 6 0.22 1.41
0 -4 6 0.73 2.27
0 4 -5 89.53 8.00
0 4 -5 88.92 6.97
0 -4 5 87.83 5.56
0 -4 5 103.86 6.30
0 4 -4 380.46 11.42
0 4 -4 374.00 7.95
0 -4 4 362.45 7.70
0 -4 4 396.14 10.90
0 4 -3 63.75 5.99
0 4 -3 71.96 5.15
0 -4 3 69.20 4.12
0 -4 3 76.29 6.81
0 4 -3 68.05 5.16
0 4 -2 404.10 9.83
0 -4 2 441.25 9.23
0 4 -2 414.67 5.25
0 -4 2 380.46 6.92
0 -4 2 441.31 10.14
0 4 -2 396.36 8.49
0 4 -1 381.21 8.80
0 -4 1 366.17 8.07
0 -4 1 402.25 7.07
0 -4 1 385.12 5.89
0 4 -1 388.06 8.56
0 4 0 642.62 10.72
0 -4 0 611.24 9.95
0 -4 0 647.81 7.89
0 -4 0 662.51 11.72
0 -4 0 659.22 11.04
0 4 0 675.15 10.30
0 4 1 1712.02 16.11
0 -4 -1 1620.93 17.89
0 -4 -1 1657.06 15.12
0 4 1 1585.43 13.02
0 4 1 1562.31 17.15
0 -4 -1 1706.88 18.87
0 4 2 16.49 2.57
0 -4 -2 16.44 2.02
0 -4 -2 19.13 2.59
0 4 2 15.16 3.13
0 -4 -2 17.05 2.32
0 4 2 15.65 2.00
0 4 3 12.22 7.53
0 -4 -3 12.63 4.97
0 -4 -3 14.70 7.75
0 4 3 13.66 5.85
0 -4 -3 10.64 6.40
0 4 3 10.43 4.91
0 4 4 46.07 4.89
0 -4 -4 43.45 7.59
0 -4 -4 47.42 4.88
0 4 4 44.98 3.59
0 4 5 169.80 10.41
0 -4 -5 164.92 10.97
0 -4 -5 168.47 9.71
0 4 5 155.95 8.61
0 4 6 4.82 2.80
0 -4 -6 5.42 5.14
0 -4 -6 4.34 3.25
0 4 6 3.09 1.60
0 4 7 1.40 2.07
0 -4 -7 2.42 3.09
0 -4 -7 0.68 1.04
0 4 7 0.15 0.72
0 4 8 97.36 23.50
0 -4 -8 89.72 9.25
0 -4 -8 84.21 3.71
0 4 8 83.73 3.60
0 4 9 12.95 10.48
0 -4 -9 9.55 5.74
0 4 10 4.78 3.62
0 -4 -10 6.37 3.49
0 4 11 1.83 2.76
0 -4 -11 -0.80 4.17
0 4 12 8.44 6.27
0 -4 -12 12.05 8.19
0 -4 -13 16.64 14.95
0 -4 -13 14.26 11.06
0 5 -12 2.59 4.38
0 5 -11 12.63 11.22
0 5 -10 12.35 9.53
0 5 -9 8.89 6.70
0 -5 9 5.99 4.03
0 5 -8 0.54 2.74
0 5 -8 1.15 1.75
0 -5 8 0.87 2.32
0 5 -7 92.54 7.50
0 5 -7 90.90 4.15
0 -5 7 92.75 6.74
0 5 -6 2.06 2.68
0 5 -6 1.08 1.16
0 -5 6 0.47 1.04
0 -5 6 1.80 4.85
0 5 -5 23.19 9.06
0 5 -5 15.94 2.97
0 -5 5 15.61 2.91
0 -5 5 20.68 11.43
0 5 -4 183.71 12.56
0 5 -4 193.55 4.65
0 -5 4 169.99 5.40
0 -5 4 181.22 8.82
0 5 -3 20.62 9.48
0 5 -3 14.37 1.43
0 -5 3 12.68 1.28
0 -5 3 18.73 9.25
0 5 -2 178.25 7.93
0 -5 2 162.67 8.36
0 -5 2 179.48 7.21
0 5 -1 119.49 8.45
0 -5 1 113.00 6.24
0 -5 1 111.19 8.36
0 -5 1 110.44 7.83
0 5 0 44.14 3.99
0 -5 0 43.45 2.63
0 -5 0 49.57 3.05
0 -5 0 49.80 4.34
0 5 1 421.79 10.19
0 -5 -1 421.39 7.80
0 -5 -1 400.61 9.22
0 -5 -1 459.35 10.23
0 5 2 659.86 15.60
0 -5 -2 676.00 14.43
0 5 2 593.14 12.33
0 -5 -2 689.60 15.30
0 5 3 516.61 13.52
0 -5 -3 555.60 14.40
0 -5 -3 576.98 13.39
0 5 3 558.87 12.84
0 5 4 847.47 18.84
0 -5 -4 822.78 18.81
0 -5 -4 858.79 24.99
0 5 4 727.58 16.15
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-10 5 -6 4.55 4.46
10 -5 6 6.47 14.58
-10 5 -7 -0.39 2.74
-10 5 -7 2.10 2.43
10 -5 7 2.80 2.95
-10 5 -8 4.16 3.91
-10 5 -8 4.74 5.85
10 -5 8 2.98 5.21
-10 4 4 0.98 3.14
10 -4 -4 -0.70 3.83
-10 4 3 94.55 8.81
10 -4 -3 95.55 8.88
10 -4 -3 104.03 8.33
-10 4 2 3.20 3.61
10 -4 -2 2.28 3.13
10 -4 -2 2.11 3.19
-10 4 1 25.50 9.33
-10 4 1 22.24 22.51
10 -4 -1 24.28 18.37
-10 4 0 1.72 3.14
10 -4 0 1.31 4.42
-10 4 -1 22.65 3.86
-10 4 -1 17.70 16.04
10 -4 1 21.35 15.39
-10 4 -2 4.88 3.42
-10 4 -2 6.16 3.25
10 -4 2 5.47 3.57
-10 4 -3 147.28 11.77
-10 4 -3 142.92 12.46
10 -4 3 149.16 14.39
-10 4 -4 266.82 18.15
-10 4 -4 254.23 20.93
10 -4 4 300.98 21.65
-10 4 -5 165.90 9.16
-10 4 -5 141.26 12.94
10 -4 5 141.23 10.03
-10 4 -6 20.07 15.92
-10 4 -6 25.15 14.17
10 -4 6 30.12 16.96
-10 4 -7 12.56 12.00
-10 4 -7 17.71 11.02
10 -4 7 21.77 14.64
-10 4 -8 4.71 5.50
10 -4 8 6.60 5.74
-10 4 -9 13.45 16.01
10 -4 9 9.42 14.67
-10 3 5 -0.30 2.86
10 -3 -5 1.47 4.67
-10 3 4 2.18 4.14
10 -3 -4 2.44 5.08
-10 3 3 32.03 4.79
10 -3 -3 32.84 13.92
10 -3 -3 36.76 5.23
-10 3 2 1.50 3.33
10 -3 -2 2.22 3.79
10 -3 -2 3.87 3.88
-10 3 1 2.02 3.01
10 -3 -1 2.93 3.28
-10 3 0 7.47 8.86
-10 3 0 8.11 8.11
10 -3 0 8.48 9.34
-10 3 -1 32.34 4.23
-10 3 -1 24.41 21.18
10 -3 1 31.34 21.67
-10 3 -2 2.49 3.30
-10 3 -2 3.89 4.65
10 -3 2 4.31 3.04
-10 3 -3 0.73 1.11
-10 3 -3 1.21 2.19
10 -3 3 1.89 2.46
-10 3 -4 15.69 12.57
-10 3 -4 17.01 16.07
10 -3 4 17.28 17.28
-10 3 -5 65.70 6.44
-10 3 -5 68.25 9.11
10 -3 5 49.48 8.08
-10 3 -6 7.56 5.75
-10 3 -6 8.76 4.88
10 -3 6 7.76 9.65
-10 3 -7 5.07 5.26
10 -3 7 6.38 7.29
-10 3 -8 4.95 3.93
10 -3 8 4.78 9.17
-10 3 -9 41.46 27.74
10 -3 9 47.22 7.07
-10 3 -10 4.74 5.66
10 -3 10 5.47 7.23
-10 2 5 48.28 9.76
10 -2 -5 45.85 11.24
-10 2 4 5.35 6.76
10 -2 -4 5.99 5.07
10 -2 -4 2.13 6.72
-10 2 3 -0.24 2.90
10 -2 -3 2.10 1.96
10 -2 -3 2.12 3.52
-10 2 2 3.03 2.91
-10 2 2 2.36 1.80
10 -2 -2 2.55 4.41
-10 2 1 3.36 4.09
-10 2 1 5.84 4.22
10 -2 -1 4.99 5.64
-10 2 0 37.72 3.93
-10 2 0 45.02 7.22
10 -2 0 54.28 7.00
-10 2 -1 0.53 1.69
-10 2 -1 0.37 2.68
10 -2 1 -0.05 3.14
-10 2 -2 0.50 1.26
-10 2 -2 -0.07 3.55
10 -2 2 1.43 3.05
-10 2 -3 62.66 4.43
-10 2 -3 64.99 8.16
10 -2 3 63.74 7.35
-10 2 -4 56.01 4.05
-10 2 -4 60.51 27.22
10 -2 4 50.81 6.23
-10 2 -5 30.82 18.85
10 -2 5 31.65 8.55
-10 2 -6 2.70 5.24
10 -2 6 0.92 2.32
-10 2 -7 15.42 16.66
10 -2 7 19.41 13.75
-10 2 -8 29.81 15.73
10 -2 8 39.60 22.57
-10 2 -9 5.12 6.75
10 -2 9 4.66 4.23
-10 2 -10 107.55 10.33
10 -2 10 104.55 9.81
-10 1 5 148.03 10.57
10 -1 -5 133.85 10.46
-10 1 4 4.79 8.10
10 -1 -4 10.27 4.80
10 -1 -4 3.38 7.74
-10 1 3 12.34 11.02
10 -1 -3 11.23 10.82
10 -1 -3 8.56 10.82
-10 1 2 1.79 2.88
-10 1 2 1.42 2.58
10 -1 -2 2.10 2.45
-10 1 1 10.30 7.40
-10 1 1 13.63 8.87
10 -1 -1 12.79 12.75
-10 1 0 64.98 4.71
-10 1 0 71.45 7.24
10 -1 0 86.20 21.68
-10 1 -1 26.08 2.99
-10 1 -1 23.83 16.41
10 -1 1 27.77 10.46
-10 1 -2 1.57 1.84
-10 1 -2 1.69 2.70
10 -1 2 3.41 2.54
-10 1 -3 5.69 5.15
10 -1 3 7.63 6.04
-10 1 -4 16.12 8.95
10 -1 4 20.84 10.92
-10 1 -5 22.47 13.99
10 -1 5 19.09 14.44
-10 1 -6 2.16 2.42
10 -1 6 3.88 3.67
-10 1 -7 -0.41 3.97
10 -1 7 -0.82 3.55
-10 1 -8 1.54 3.45
10 -1 8 2.42 4.30
-10 1 -9 2.52 2.59
10 -1 9 2.41 3.45
-10 1 -10 17.06 15.68
10 -1 10 19.40 19.19
-10 1 -11 9.30 15.22
10 -1 11 11.29 11.85
10 0 -5 4.06 8.27
10 0 -5 7.64 5.42
-10 0 4 94.70 9.22
10 0 -4 100.41 8.85
10 0 -4 98.66 7.47
-10 0 3 2.13 1.97
10 0 -3 2.11 1.71
-10 0 2 2.06 2.03
-10 0 2 2.39 2.57
10 0 -2 2.26 4.40
-10 0 1 7.33 6.69
10 0 -1 3.50 4.35
-10 0 0 4.54 4.45
10 0 0 3.29 3.46
-10 0 -1 1.39 2.92
10 0 1 1.73 3.01
-10 0 -2 67.05 7.46
10 0 2 67.02 7.52
-10 0 -3 1.24 2.68
10 0 3 -1.26 3.80
-10 0 -4 36.32 21.31
10 0 4 41.18 23.51
-10 0 -5 27.56 15.99
10 0 5 32.69 5.18
-10 0 -6 16.61 12.81
10 0 6 15.52 9.40
-10 0 -7 -0.39 4.29
10 0 7 1.50 3.06
-10 0 -8 1.43 3.67
10 0 8 2.75 4.50
-10 0 -9 15.53 17.29
10 0 9 18.03 17.06
-10 0 -10 2.52 3.57
10 0 10 3.63 4.75
-10 0 -11 2.62 5.13
10 0 11 -0.61 2.84
10 1 -5 2.83 5.09
10 1 -4 2.55 1.74
10 1 -4 1.28 1.48
10 1 -3 1.64 3.38
10 1 -3 -1.43 2.40
-10 -1 2 0.64 2.20
10 1 -2 -0.59 2.69
-10 -1 1 -0.01 2.89
10 1 -1 0.53 1.99
-10 -1 0 83.52 8.57
10 1 0 114.56 8.96
-10 -1 -1 152.69 12.14
10 1 1 155.92 12.88
-10 -1 -2 64.48 7.05
10 1 2 64.93 7.64
-10 -1 -3 8.37 5.24
10 1 3 10.49 5.61
-10 -1 -4 16.21 10.79
10 1 4 14.87 8.12
-10 -1 -5 64.39 7.09
10 1 5 70.25 7.70
-10 -1 -6 3.33 3.04
10 1 6 1.39 3.45
-10 -1 -7 182.27 12.28
10 1 7 160.45 9.97
-10 -1 -8 5.90 4.31
10 1 8 2.88 5.01
-10 -1 -9 2.25 3.83
-10 -1 -10 3.99 5.97
10 1 10 4.69 4.28
-10 -1 -11 1.07 3.18
10 1 11 1.19 2.32
10 2 -4 52.65 5.86
10 2 -4 46.62 5.22
10 2 -3 0.76 2.52
-10 -2 2 1.49 1.95
10 2 -2 1.49 2.58
-10 -2 1 0.17 1.46
10 2 -1 0.62 2.00
-10 -2 0 1.25 2.81
10 2 0 0.94 1.36
-10 -2 -1 14.90 14.49
10 2 1 22.51 18.55
-10 -2 -2 136.34 10.60
10 2 2 152.14 12.47
-10 -2 -3 112.21 9.75
10 2 3 113.67 11.45
-10 -2 -4 43.48 8.62
10 2 4 44.17 5.78
-10 -2 -5 2.01 3.62
10 2 5 1.54 2.60
-10 -2 -6 -0.48 3.88
10 2 6 0.43 5.40
10 2 7 1.79 2.38
-10 -2 -8 4.82 5.40
10 2 8 6.50 5.94
-10 -2 -9 74.54 8.30
10 2 9 73.08 7.83
-10 -2 -10 3.27 4.10
10 2 10 3.34 3.79
-10 -2 -11 6.58 6.47
10 2 11 4.75 7.68
-10 -2 -12 37.87 7.99
10 2 12 31.06 5.43
10 3 -4 20.50 4.21
10 3 -3 1.53 2.07
10 3 -3 1.95 2.13
-10 -3 2 1.31 2.51
10 3 -2 0.66 1.51
-10 -3 1 4.05 6.03
10 3 -1 4.74 4.50
-10 -3 0 0.31 2.39
10 3 0 0.00 2.90
-10 -3 -1 4.46 5.95
10 3 1 6.56 8.19
-10 -3 -2 3.44 4.15
10 3 2 7.22 5.81
-10 -3 -3 18.49 16.32
10 3 3 14.31 9.49
-10 -3 -4 181.93 13.06
10 3 4 189.23 13.28
-10 -3 -5 4.73 3.24
10 3 5 4.39 5.63
-10 -3 -6 16.66 8.92
10 3 6 19.32 11.40
-10 -3 -7 5.33 3.36
10 3 7 6.64 5.41
-10 -3 -8 11.28 8.46
10 3 8 12.46 12.70
-10 -3 -9 2.95 3.59
10 3 9 3.37 4.80
-10 -3 -10 11.85 12.90
10 3 10 17.43 15.14
-10 -3 -11 23.68 26.81
10 3 11 23.29 18.40
-10 -3 -12 1.45 4.07
10 3 12 1.20 1.34
10 4 -4 1.06 2.23
10 4 -3 68.51 7.49
-10 -4 2 4.99 5.89
10 4 -2 5.22 7.42
-10 -4 1 3.00 3.87
10 4 -1 2.99 3.37
-10 -4 0 4.83 4.17
10 4 0 6.24 6.54
-10 -4 -1 5.64 6.03
10 4 1 6.29 2.88
-10 -4 -2 1.08 1.61
10 4 2 2.15 3.25
-10 -4 -3 166.12 12.13
10 4 3 160.55 23.55
-10 -4 -4 108.44 10.15
10 4 4 116.54 9.97
-10 -4 -5 219.74 11.21
10 4 5 233.06 21.75
-10 -4 -6 2.12 2.38
10 4 6 1.34 3.71
-10 -4 -7 4.01 2.58
10 4 7 3.38 3.20
-10 -4 -8 28.25 23.33
10 4 8 29.66 11.71
-10 -4 -9 26.39 19.41
10 4 9 29.74 5.56
-10 -4 -10 9.61 5.67
10 4 10 9.33 8.50
-10 -4 -11 18.81 20.35
10 4 11 27.68 5.08
10 5 -4 14.62 3.69
10 5 -2 1.54 1.91
-10 -5 1 18.93 3.23
-10 -5 0 0.83 2.13
-10 -5 0 0.48 2.41
-10 -5 -1 26.71 4.37
-10 -5 -1 28.03 5.43
-10 -5 -2 4.87 3.66
-10 -5 -2 4.71 3.99
-10 -5 -3 2.71 2.90
-10 -5 -4 1.11 3.29
10 5 4 2.34 2.61
-10 -5 -5 4.70 3.27
10 5 5 5.25 6.24
-10 -5 -6 16.94 10.95
10 5 6 14.68 12.39
-10 -5 -7 3.07 4.29
10 5 7 7.25 9.24
-10 -5 -8 5.95 6.63
10 5 8 6.88 4.64
-10 -5 -9 31.42 26.43
10 5 9 34.91 5.77
-10 -5 -10 1.71 2.85
10 5 10 0.47 2.38
-10 -5 -11 -1.03 4.08
10 5 11 2.49 2.20
10 6 -4 12.04 16.59
-10 -6 3 0.29 2.06
-10 -6 2 0.89 2.16
-10 -6 1 2.56 3.77
-10 -6 0 9.60 11.27
-10 -6 -1 60.06 7.56
-10 -6 -1 60.38 8.02
-10 -6 -2 9.93 7.41
-10 -6 -2 11.24 13.72
-10 -6 -3 31.62 4.98
-10 -6 -3 27.71 13.01
-10 -6 -4 56.50 6.29
-10 -6 -4 52.10 7.22
-10 -6 -5 26.61 17.17
-10 -6 -5 33.76 13.07
-10 -6 -6 1.92 4.79
-10 -6 -6 2.94 5.38
-10 -6 -7 8.85 8.94
10 6 7 12.00 9.91
-10 -6 -8 175.11 11.26
10 6 8 167.64 11.41
-10 -6 -9 1.30 3.91
10 6 9 1.35 2.87
-10 -6 -10 10.32 9.89
10 6 10 11.91 11.60
-10 -6 -11 37.27 27.02
10 6 11 45.53 6.65
-10 -7 3 2.78 6.73
-10 -7 2 7.32 12.51
-10 -7 1 10.21 13.25
-10 -7 0 20.99 10.41
-10 -7 -1 18.48 17.59
-10 -7 -2 3.33 4.91
-10 -7 -2 2.94 4.11
-10 -7 -3 3.74 2.18
-10 -7 -3 4.02 3.55
-10 -7 -4 0.23 2.72
-10 -7 -4 2.66 5.54
-10 -7 -5 2.29 2.88
-10 -7 -5 2.16 2.46
-10 -7 -6 4.85 6.51
-10 -7 -6 3.96 6.57
-10 -7 -7 1.47 3.41
-10 -7 -7 -0.04 3.79
-10 -7 -8 -0.60 3.23
-10 -7 -9 2.18 2.88
10 7 9 1.91 4.91
-10 -7 -10 6.52 6.74
10 7 10 5.27 15.61
-10 -8 2 1.85 4.90
-10 -8 1 11.18 15.60
-10 -8 0 5.68 10.02
-10 -8 -1 0.92 3.60
-10 -8 -2 1.06 4.53
-10 -8 -3 12.76 15.52
-10 -8 -4 0.94 1.64
-10 -8 -4 2.07 3.50
-10 -8 -5 7.10 6.15
-10 -8 -5 8.94 10.17
-10 -8 -6 11.82 11.16
-10 -8 -6 14.27 16.40
-10 -8 -7 23.76 20.83
-10 -8 -7 28.87 23.92
-10 -8 -8 2.75 3.81
-10 -8 -8 2.95 3.25
-10 -8 -9 38.55 19.72
-10 -8 -9 45.72 7.79
-10 -8 -10 49.13 32.29
10 8 10 56.60 7.86
-10 -9 0 10.12 15.45
-10 -9 -1 57.67 10.46
-10 -9 -2 18.80 13.13
-10 -9 -3 0.81 3.64
-10 -9 -4 1.75 5.31
-10 -9 -5 12.85 14.27
-10 -9 -5 14.43 21.20
-10 -9 -6 4.05 5.86
-10 -9 -6 5.36 8.06
-10 -9 -7 -0.04 1.64
-10 -9 -7 -1.04 4.17
-10 -9 -8 112.03 9.45
-10 -9 -8 105.39 11.67
-10 -10 -2 1.23 4.28
-10 -10 -3 3.08 7.52
-10 -10 -4 2.19 3.51
-10 -10 -5 20.11 22.45
-10 -10 -6 5.96 6.22
-10 -10 -7 2.66 6.45
-10 -10 -7 3.60 8.78
-11 6 -2 1.11 2.10
11 -6 2 1.52 2.62
-11 6 -3 7.13 6.26
11 -6 3 4.40 8.67
11 -5 -1 1.60 2.79
-11 5 0 5.89 12.92
11 -5 0 6.61 5.60
-11 5 -1 13.07 14.19
11 -5 1 19.26 20.67
-11 5 -2 16.94 15.90
11 -5 2 32.48 7.94
-11 5 -3 162.02 12.46
11 -5 3 161.50 14.43
-11 5 -4 16.57 12.75
11 -5 4 14.91 16.48
-11 5 -5 5.72 4.01
11 -5 5 5.49 10.40
-11 5 -6 11.09 8.63
11 -5 6 11.28 17.03
11 -4 -2 9.14 15.96
11 -4 -2 15.41 16.57
-11 4 1 2.77 4.54
11 -4 -1 3.49 3.70
-11 4 0 1.15 2.73
11 -4 0 1.89 1.92
-11 4 -1 3.93 3.60
11 -4 1 11.94 7.85
-11 4 -2 8.03 8.54
11 -4 2 7.26 4.86
-11 4 -3 38.01 25.16
11 -4 3 65.12 8.90
-11 4 -4 8.31 11.02
11 -4 4 13.00 10.42
-11 4 -5 6.79 6.53
11 -4 5 7.08 10.06
-11 4 -6 5.57 4.28
11 -4 6 5.23 5.35
-11 4 -7 1.59 2.89
11 -4 7 2.33 1.97
11 -3 -3 6.00 8.82
11 -3 -3 6.75 8.18
11 -3 -2 66.07 8.14
11 -3 -2 80.72 9.48
-11 3 1 4.18 6.58
11 -3 -1 5.15 4.10
-11 3 0 19.41 18.26
11 -3 0 27.17 5.05
-11 3 -1 3.61 5.09
11 -3 1 4.98 4.57
-11 3 -2 15.61 7.63
11 -3 2 16.89 17.36
-11 3 -3 58.39 7.60
11 -3 3 53.90 7.34
-11 3 -4 36.28 6.36
11 -3 4 30.34 5.85
-11 3 -5 36.43 13.87
11 -3 5 46.93 12.10
-11 3 -6 7.86 5.04
11 -3 6 11.38 9.75
-11 3 -7 7.21 6.14
11 -3 7 6.41 7.72
-11 3 -8 18.71 18.37
11 -3 8 21.17 5.29
11 -2 -3 3.50 3.79
11 -2 -3 1.80 5.61
11 -2 -2 -0.09 4.24
11 -2 -2 -0.53 3.31
-11 2 1 53.64 8.73
11 -2 -1 49.36 6.52
-11 2 0 -0.23 3.95
11 -2 0 1.90 2.64
-11 2 -1 12.55 14.37
11 -2 1 13.75 13.48
-11 2 -2 5.31 6.78
11 -2 2 4.35 4.38
-11 2 -3 3.33 3.12
11 -2 3 4.35 4.18
-11 2 -4 2.48 4.45
11 -2 4 0.69 2.52
-11 2 -5 19.21 10.18
11 -2 5 22.57 5.05
-11 2 -6 2.56 2.51
11 -2 6 2.76 5.12
-11 2 -7 -0.48 4.11
11 -2 7 1.25 1.85
-11 2 -8 10.60 9.57
11 -2 8 10.05 14.55
-11 2 -9 1.04 4.53
11 -2 9 0.99 3.07
11 -1 -3 -0.15 3.13
11 -1 -2 1.71 3.97
-11 1 1 4.71 4.12
11 -1 -1 4.60 6.50
-11 1 0 19.43 19.39
11 -1 0 20.95 21.14
-11 1 -1 8.35 7.31
11 -1 1 9.53 9.79
-11 1 -2 8.40 6.76
11 -1 2 13.41 12.97
-11 1 -3 1.44 5.56
11 -1 3 3.39 3.39
-11 1 -4 4.18 4.88
11 -1 4 6.61 8.96
-11 1 -5 2.04 2.42
11 -1 5 -0.12 2.60
-11 1 -6 4.87 4.01
11 -1 6 3.23 4.68
-11 1 -7 4.36 6.43
11 -1 7 6.29 7.35
-11 1 -8 1.19 2.94
11 -1 8 3.13 2.15
-11 1 -9 8.73 8.33
11 -1 9 9.50 13.92
-11 1 -10 0.92 1.84
11 -1 10 0.57 2.28
11 0 -4 2.86 4.47
11 0 -3 1.81 2.79
11 0 -3 1.85 2.08
-11 0 2 10.54 15.91
11 0 -2 14.01 15.94
-11 0 1 11.84 10.10
-11 0 0 41.18 6.20
11 0 0 43.40 7.07
-11 0 -1 27.57 17.95
11 0 1 33.17 12.64
-11 0 -2 34.84 6.38
11 0 2 32.55 17.07
-11 0 -3 4.67 3.83
11 0 3 5.06 2.95
-11 0 -4 15.53 12.04
11 0 4 20.06 13.42
-11 0 -5 6.30 4.44
11 0 5 3.11 5.41
-11 0 -6 5.75 4.59
11 0 6 7.15 4.66
-11 0 -7 24.50 21.22
11 0 7 25.48 5.22
-11 0 -8 80.74 9.50
11 0 8 66.62 8.02
-11 0 -9 20.07 17.09
11 0 9 12.18 17.12
-11 0 -10 2.90 5.34
11 0 10 2.89 2.57
11 1 -4 32.02 7.25
11 1 -3 3.07 5.56
11 1 -3 3.59 6.89
-11 -1 2 41.82 6.06
11 1 -2 37.10 17.27
-11 -1 1 0.89 2.13
-11 -1 0 20.80 15.51
11 1 0 23.81 4.69
-11 -1 -1 5.23 8.15
11 1 1 4.70 4.31
-11 -1 -2 41.72 7.01
11 1 2 44.29 6.10
-11 -1 -3 85.93 8.90
11 1 3 82.60 7.91
-11 -1 -4 26.70 15.86
11 1 4 23.27 16.65
-11 -1 -5 0.74 3.62
11 1 5 3.03 4.41
-11 -1 -6 5.48 6.42
11 1 6 7.06 4.37
-11 -1 -7 35.49 18.17
11 1 7 41.29 6.06
-11 -1 -8 16.86 8.34
11 1 8 13.09 15.76
-11 -1 -9 63.67 8.29
11 1 9 58.93 7.31
-11 -1 -10 3.45 4.65
11 1 10 2.22 2.96
11 2 -3 1.00 2.18
11 2 -3 0.32 1.74
-11 -2 2 60.43 6.35
11 2 -2 63.97 6.36
-11 -2 1 1.35 1.53
11 2 -1 1.01 2.07
-11 -2 0 0.91 2.87
-11 -2 -1 4.42 4.98
11 2 1 2.32 2.29
-11 -2 -2 7.66 8.22
11 2 2 7.99 4.32
-11 -2 -3 35.62 5.59
11 2 3 32.84 25.14
-11 -2 -4 201.31 11.22
11 2 4 206.13 12.78
-11 -2 -5 16.84 7.62
11 2 5 19.96 6.75
-11 -2 -6 56.72 8.25
11 2 6 63.13 8.32
-11 -2 -7 0.72 3.24
11 2 7 1.26 3.92
-11 -2 -8 49.85 7.43
11 2 8 48.28 6.96
-11 -2 -9 24.62 20.47
11 2 9 27.73 5.82
-11 -2 -10 52.04 34.88
11 2 10 57.50 7.78
11 3 -3 2.25 2.57
11 3 -2 8.01 10.90
-11 -3 1 0.78 1.81
11 3 -1 1.10 2.28
-11 -3 0 4.62 3.54
11 3 0 3.54 4.60
-11 -3 -1 0.85 3.54
11 3 1 1.29 2.18
-11 -3 -2 -0.40 3.34
11 3 2 0.39 1.57
-11 -3 -3 166.75 13.85
11 3 3 170.43 14.36
-11 -3 -4 15.33 13.19
11 3 4 19.90 15.54
-11 -3 -5 67.23 8.02
11 3 5 65.15 8.87
-11 -3 -6 14.04 12.01
11 3 6 17.76 17.37
-11 -3 -7 2.72 3.49
11 3 7 1.10 2.92
-11 -3 -8 115.67 11.27
11 3 8 117.91 9.79
-11 -3 -9 3.17 3.73
11 3 9 2.52 3.10
-11 -3 -10 40.86 18.26
11 3 10 43.77 7.15
11 4 -3 -0.15 2.42
11 4 -2 3.87 4.32
-11 -4 1 0.48 2.21
11 4 -1 1.94 2.76
-11 -4 0 4.83 4.81
11 4 0 2.90 3.05
-11 -4 -1 -0.01 3.07
11 4 1 0.40 1.35
-11 -4 -2 14.08 11.59
11 4 2 12.78 12.35
-11 -4 -3 78.08 9.39
11 4 3 81.67 9.93
-11 -4 -4 74.62 8.72
11 4 4 82.35 9.37
-11 -4 -5 -0.30 3.63
11 4 5 1.63 2.47
-11 -4 -6 18.75 14.27
11 4 6 18.02 18.93
-11 -4 -7 39.50 22.81
11 4 7 39.24 22.32
-11 -4 -8 76.29 8.97
11 4 8 72.57 8.85
-11 -4 -9 15.82 12.77
11 4 9 24.89 5.75
-11 -4 -10 2.26 2.47
11 4 10 2.72 3.01
11 5 -2 0.74 1.78
11 5 -1 1.59 3.77
-11 -5 0 6.20 5.98
11 5 0 6.36 4.12
-11 -5 -1 1.89 2.85
11 5 1 2.34 3.89
-11 -5 -2 19.45 16.30
11 5 2 22.66 15.70
-11 -5 -3 52.41 6.98
11 5 3 49.55 15.67
-11 -5 -4 227.76 12.51
11 5 4 232.14 15.47
-11 -5 -5 29.74 5.36
11 5 5 34.41 6.80
-11 -5 -6 4.70 4.32
11 5 6 7.93 5.93
-11 -5 -7 71.98 7.54
11 5 7 82.65 8.47
-11 -5 -8 0.90 3.09
11 5 8 2.48 4.31
-11 -5 -9 71.96 11.05
11 5 9 72.33 8.08
-11 -5 -10 11.97 21.17
11 5 10 16.46 22.18
11 6 -2 -0.38 2.17
11 6 -1 1.16 3.13
-11 -6 -2 12.76 14.55
-11 -6 -3 26.52 18.32
-11 -6 -4 2.82 3.28
11 6 4 4.86 5.14
-11 -6 -5 4.45 3.79
11 6 5 4.95 4.29
-11 -6 -6 6.60 6.71
11 6 6 5.77 7.58
-11 -6 -7 18.42 15.72
11 6 7 26.06 5.88
-11 -6 -8 19.34 20.53
11 6 8 24.83 17.19
-11 -6 -9 16.46 17.52
11 6 9 14.56 15.13
-11 -6 -10 1.62 2.48
11 6 10 2.53 4.49
-11 -7 1 5.79 12.68
-11 -7 0 1.26 2.67
-11 -7 -1 1.25 3.58
-11 -7 -2 24.13 5.75
-11 -7 -3 63.29 6.05
-11 -7 -3 64.20 9.69
-11 -7 -4 19.41 12.27
-11 -7 -4 16.65 21.21
-11 -7 -5 1.68 3.75
-11 -7 -5 1.21 3.66
-11 -7 -6 5.74 3.35
-11 -7 -6 3.07 5.37
-11 -7 -7 3.51 5.03
11 7 7 3.19 3.45
-11 -7 -8 4.41 4.94
11 7 8 4.69 4.82
-11 -7 -9 92.91 9.90
11 7 9 88.39 9.47
-11 -8 -1 11.28 17.67
-11 -8 -2 0.18 3.33
-11 -8 -3 7.90 8.24
-11 -8 -4 8.60 14.22
-11 -8 -5 0.84 2.96
-11 -8 -5 -0.52 4.57
-11 -8 -6 1.53 2.60
-11 -8 -6 2.26 3.77
-11 -8 -7 1.47 2.72
-11 -8 -7 3.61 3.66
-11 -8 -8 8.66 9.68
-11 -9 -3 13.87 17.63
-11 -9 -4 0.68 2.64
-11 -9 -5 12.23 20.70
-11 -9 -6 1.28 3.06
-12 3 -1 7.81 9.50
12 -3 1 4.47 11.80
-12 3 -2 -0.15 2.29
-12 3 -3 28.60 22.74
12 -3 3 42.50 6.99
-12 3 -4 7.48 11.16
12 -3 4 6.09 14.55
-12 3 -5 2.19 7.52
12 -3 5 6.29 7.28
-12 3 -6 59.97 9.22
12 -3 6 40.56 10.14
-12 2 0 3.25 3.91
12 -2 0 2.72 5.56
-12 2 -1 54.86 7.40
12 -2 1 55.42 7.86
-12 2 -2 2.19 2.90
12 -2 2 1.29 3.11
-12 2 -3 5.21 8.52
12 -2 3 6.22 5.44
-12 2 -4 1.65 3.98
12 -2 4 2.75 3.67
-12 2 -5 1.98 3.48
12 -2 5 1.97 2.96
-12 2 -6 0.99 4.56
12 -2 6 1.81 3.99
-12 2 -7 1.05 3.55
12 -2 7 2.44 2.62
-12 1 1 9.77 14.75
12 -1 -1 7.27 13.93
-12 1 0 15.76 19.25
12 -1 0 26.30 5.25
-12 1 -1 1.27 2.40
12 -1 1 2.27 4.67
-12 1 -2 9.20 7.61
12 -1 2 9.01 16.26
-12 1 -3 0.81 3.30
12 -1 3 1.50 3.34
-12 1 -4 0.11 2.76
12 -1 4 2.17 4.82
-12 1 -5 2.77 3.78
12 -1 5 5.54 5.26
-12 1 -6 14.10 11.47
12 -1 6 12.26 17.28
-12 1 -7 7.31 9.00
12 -1 7 7.79 10.56
-12 1 -8 69.05 9.21
12 -1 8 54.72 7.46
-12 0 1 35.66 6.80
12 0 -1 36.65 6.41
-12 0 0 0.85 2.73
12 0 0 0.51 2.46
-12 0 -1 3.09 4.99
12 0 1 6.11 3.75
-12 0 -2 0.98 3.17
12 0 2 1.29 2.30
-12 0 -3 2.29 2.84
12 0 3 1.92 3.27
-12 0 -4 1.81 2.84
12 0 4 1.07 3.25
-12 0 -5 4.45 4.35
12 0 5 7.17 6.25
-12 0 -6 12.85 8.66
12 0 6 13.87 13.77
-12 0 -7 71.79 9.68
12 0 7 62.03 8.20
-12 0 -8 69.41 14.23
12 0 8 75.23 8.48
-12 -1 1 5.10 9.36
12 1 -1 4.15 5.49
-12 -1 0 6.92 5.67
12 1 0 4.08 4.83
-12 -1 -1 2.59 4.40
12 1 1 4.58 5.27
-12 -1 -2 2.31 3.59
12 1 2 1.66 3.13
-12 -1 -3 7.51 11.81
12 1 3 10.78 8.81
-12 -1 -4 0.91 2.07
12 1 4 -0.75 3.86
-12 -1 -5 23.10 14.75
12 1 5 22.72 17.13
-12 -1 -6 7.39 7.00
12 1 6 8.38 7.87
-12 -1 -7 6.68 6.87
12 1 7 4.53 9.50
-12 -1 -8 19.42 18.02
12 1 8 21.44 11.84
-12 -1 -9 23.58 27.19
12 1 9 33.07 6.12
-12 -2 1 60.41 6.32
12 2 -1 68.21 6.94
-12 -2 0 0.36 2.67
-12 -2 -1 1.34 3.66
12 2 1 2.24 3.13
-12 -2 -2 3.64 3.07
12 2 2 2.21 3.46
-12 -2 -3 3.66 6.69
12 2 3 8.64 7.54
-12 -2 -4 6.50 6.55
12 2 4 6.68 6.69
-12 -2 -5 122.28 9.65
12 2 5 137.62 11.74
-12 -2 -6 1.23 2.05
12 2 6 0.24 2.70
-12 -2 -7 1.00 3.54
12 2 7 0.29 2.20
-12 -2 -8 0.68 1.91
12 2 8 1.54 2.13
-12 -2 -9 24.15 15.36
12 2 9 31.47 6.31
-12 -3 1 5.98 14.18
12 3 -1 8.40 13.35
-12 -3 0 0.94 1.70
12 3 0 1.68 2.00
-12 -3 -1 0.19 2.47
12 3 1 1.00 3.44
-12 -3 -2 1.67 4.81
12 3 2 4.37 8.14
-12 -3 -3 4.23 5.13
12 3 3 5.02 5.73
-12 -3 -4 7.94 6.23
12 3 4 10.54 7.63
-12 -3 -5 238.91 13.87
12 3 5 252.90 14.69
-12 -3 -6 12.90 11.04
12 3 6 13.86 9.26
-12 -3 -7 24.79 24.90
12 3 7 25.98 23.61
-12 -3 -8 29.47 26.82
12 3 8 35.99 6.09
-12 -3 -9 9.75 12.38
12 3 9 8.60 14.97
12 4 -1 22.37 5.01
-12 -4 0 0.43 1.12
12 4 0 0.56 1.57
-12 -4 -1 2.75 5.73
12 4 1 7.25 11.75
-12 -4 -2 7.57 9.00
12 4 2 8.26 9.50
-12 -4 -3 113.93 8.82
12 4 3 127.28 17.40
-12 -4 -4 3.38 6.65
12 4 4 -0.58 4.29
-12 -4 -5 12.93 19.53
12 4 5 16.83 20.84
-12 -4 -6 72.05 8.65
12 4 6 77.99 9.24
-12 -4 -7 2.55 4.48
12 4 7 1.48 2.46
-12 -4 -8 44.93 23.58
12 4 8 53.05 7.17
-12 -4 -9 3.43 2.89
12 4 9 0.82 2.49
12 5 0 2.64 3.13
12 5 1 2.50 3.25
-12 -5 -2 45.37 7.82
12 5 2 57.94 8.77
-12 -5 -3 40.57 6.69
12 5 3 40.42 9.65
-12 -5 -4 0.92 2.90
12 5 4 1.92 2.83
-12 -5 -5 9.12 7.53
12 5 5 7.83 8.80
-12 -5 -6 3.91 4.86
12 5 6 4.22 7.04
-12 -5 -7 66.85 9.80
12 5 7 60.14 8.16
-12 -5 -8 22.38 23.36
12 5 8 24.27 22.17
12 6 1 0.87 3.14
12 6 2 2.36 4.36
-12 -6 -3 43.60 6.24
12 6 3 47.57 10.80
-12 -6 -4 20.50 14.44
12 6 4 29.00 6.19
-12 -6 -5 56.68 6.79
12 6 5 58.98 8.24
-12 -6 -6 2.31 3.68
12 6 6 3.92 4.51
-12 -6 -7 5.87 8.94
12 6 7 9.45 7.60
12 7 3 55.57 7.72
-12 -7 -4 1.51 2.41
12 7 4 2.56 2.43
-12 -7 -5 18.74 18.39
12 7 5 24.59 18.08
-12 -7 -6 2.23 6.78
12 7 6 5.55 5.96
-13 0 -4 4.39 4.69
13 0 4 4.11 2.89
-13 -1 -3 1.00 3.36
13 1 3 2.60 6.45
-13 -1 -4 70.00 8.48
13 1 4 74.47 8.81
-13 -1 -5 14.19 17.96
13 1 5 31.01 6.24
-13 -2 -3 1.50 2.34
13 2 3 1.20 2.23
-13 -2 -4 20.44 27.54
13 2 4 35.04 8.14
-13 -2 -5 43.38 7.77
13 2 5 42.47 11.60
13 2 6 17.76 20.71
-13 -3 -3 0.50 2.26
13 3 3 3.60 8.62
-13 -3 -4 0.98 2.21
13 3 4 3.54 3.65
-13 -3 -5 2.44 2.37
13 3 5 2.53 6.89
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 60172
_shelx_res_file
;
TITL shelx in P-1
shelx.res
created by SHELXL-2018/3 at 08:50:39 on 07-Apr-2021
CELL 0.71073 9.99 10.6998 11.0159 80.865 73.669 82.302
ZERR 2 0.0032 0.0042 0.0037 0.016 0.019 0.021
LATT 1
SFAC C H O
UNIT 66 44 2
L.S. 4
PLAN 5
SIZE 0.2 0.18 0.12
TEMP -160
CONF
HTAB
BOND $H
fmap 2
acta
MORE -1
REM
REM
REM
WGHT 0.036000
FVAR 0.80029
O1 3 0.346450 0.022377 0.647862 11.00000 0.02390 0.02746 =
0.02234 -0.00539 -0.00665 -0.00049
C1 1 0.345039 -0.099595 0.711229 11.00000 0.02471 0.02534 =
0.02150 -0.00582 -0.01153 -0.00076
C2 1 0.466591 -0.181435 0.675138 11.00000 0.02345 0.03780 =
0.02290 -0.01086 -0.00665 -0.00047
AFIX 43
H2 2 0.545402 -0.152334 0.610640 11.00000 -1.20000
AFIX 0
C3 1 0.470587 -0.304444 0.734134 11.00000 0.02921 0.03547 =
0.03159 -0.01621 -0.01170 0.00793
AFIX 43
H3 2 0.552701 -0.360568 0.709257 11.00000 -1.20000
AFIX 0
C4 1 0.354889 -0.349235 0.831191 11.00000 0.03774 0.02824 =
0.02601 -0.00699 -0.01517 -0.00465
C5 1 0.361841 -0.473417 0.899317 11.00000 0.04925 0.02977 =
0.04307 -0.01206 -0.02388 0.00210
AFIX 43
H5 2 0.444743 -0.529277 0.877259 11.00000 -1.20000
AFIX 0
C6 1 0.250904 -0.513462 0.996060 11.00000 0.06182 0.02850 =
0.04134 0.00171 -0.02569 -0.01256
AFIX 43
H6 2 0.257642 -0.596123 1.041824 11.00000 -1.20000
AFIX 0
C7 1 0.126640 -0.432390 1.028000 11.00000 0.04585 0.03856 =
0.03251 0.00148 -0.01842 -0.01771
AFIX 43
H7 2 0.049488 -0.461352 1.094636 11.00000 -1.20000
AFIX 0
C8 1 0.115427 -0.312097 0.964199 11.00000 0.03538 0.03344 =
0.02826 -0.00215 -0.01485 -0.01153
AFIX 43
H8 2 0.030360 -0.258986 0.986241 11.00000 -1.20000
AFIX 0
C9 1 0.230436 -0.266350 0.865184 11.00000 0.02930 0.02883 =
0.02393 -0.00671 -0.01449 -0.00405
C10 1 0.226653 -0.138480 0.802426 11.00000 0.02295 0.03003 =
0.01927 -0.00443 -0.00870 -0.00555
C11 1 0.106521 -0.043879 0.829456 11.00000 0.01921 0.03866 =
0.02308 -0.00693 -0.00629 -0.00198
AFIX 43
H11 2 0.015961 -0.069668 0.872229 11.00000 -1.20000
AFIX 0
C12 1 0.124358 0.078321 0.794017 11.00000 0.02151 0.03110 =
0.02212 -0.00251 -0.00806 -0.00087
AFIX 43
H12 2 0.046030 0.140041 0.811375 11.00000 -1.20000
AFIX 0
C13 1 0.268472 0.120776 0.726030 11.00000 0.02291 0.02591 =
0.02112 -0.00672 -0.00750 0.00077
C14 1 0.250408 0.242387 0.634947 11.00000 0.01857 0.02730 =
0.02201 -0.00253 -0.00642 -0.00019
C15 1 0.278853 0.354959 0.661024 11.00000 0.03220 0.03220 =
0.03125 -0.00670 -0.01632 0.00091
AFIX 43
H15 2 0.314689 0.354704 0.732336 11.00000 -1.20000
AFIX 0
C16 1 0.257135 0.471345 0.586341 11.00000 0.04791 0.02586 =
0.04609 -0.00598 -0.02339 -0.00057
AFIX 43
H16 2 0.280399 0.547621 0.606030 11.00000 -1.20000
AFIX 0
C17 1 0.202582 0.474084 0.485668 11.00000 0.04385 0.02769 =
0.03806 -0.00024 -0.01772 0.00206
AFIX 43
H17 2 0.188058 0.552615 0.435009 11.00000 -1.20000
AFIX 0
C18 1 0.167437 0.361381 0.455913 11.00000 0.02395 0.03234 =
0.02203 -0.00159 -0.00589 0.00135
C19 1 0.106812 0.365652 0.352732 11.00000 0.03606 0.03675 =
0.02670 0.00139 -0.01264 0.00411
AFIX 43
H19 2 0.090748 0.445018 0.303975 11.00000 -1.20000
AFIX 0
C20 1 0.071464 0.258607 0.322558 11.00000 0.03249 0.04625 =
0.02337 -0.00420 -0.01236 -0.00085
AFIX 43
H20 2 0.030438 0.263352 0.253724 11.00000 -1.20000
AFIX 0
C21 1 0.095771 0.141124 0.393401 11.00000 0.02553 0.03919 =
0.02603 -0.00592 -0.00794 -0.00754
AFIX 43
H21 2 0.071792 0.066154 0.371708 11.00000 -1.20000
AFIX 0
C22 1 0.153832 0.133017 0.493810 11.00000 0.02004 0.02996 =
0.02332 -0.00137 -0.00500 -0.00380
AFIX 43
H22 2 0.169338 0.052317 0.540545 11.00000 -1.20000
AFIX 0
C23 1 0.191183 0.242772 0.529241 11.00000 0.01550 0.03051 =
0.02005 -0.00397 -0.00256 -0.00057
C24 1 0.353503 0.135901 0.818822 11.00000 0.02078 0.02309 =
0.02077 -0.00410 -0.00803 0.00086
C25 1 0.291686 0.127672 0.947336 11.00000 0.01982 0.02982 =
0.02468 -0.00537 -0.00468 0.00130
AFIX 43
H25 2 0.195939 0.111607 0.978045 11.00000 -1.20000
AFIX 0
C26 1 0.365051 0.142186 1.035637 11.00000 0.03323 0.03040 =
0.01937 -0.00658 -0.00759 0.00470
AFIX 43
H26 2 0.318728 0.136780 1.124083 11.00000 -1.20000
AFIX 0
C27 1 0.502212 0.163921 0.993556 11.00000 0.03236 0.02805 =
0.02568 -0.00808 -0.01593 0.00169
AFIX 43
H27 2 0.551450 0.173882 1.053170 11.00000 -1.20000
AFIX 0
C28 1 0.572923 0.171966 0.862470 11.00000 0.02443 0.01942 =
0.02580 -0.00398 -0.01051 0.00021
C29 1 0.717095 0.192838 0.818360 11.00000 0.02921 0.03103 =
0.03670 -0.00555 -0.01862 -0.00359
AFIX 43
H29 2 0.766421 0.202006 0.878165 11.00000 -1.20000
AFIX 0
C30 1 0.786106 0.199983 0.692149 11.00000 0.02148 0.03335 =
0.03925 -0.00190 -0.00844 -0.00771
AFIX 43
H30 2 0.882828 0.212933 0.664827 11.00000 -1.20000
AFIX 0
C31 1 0.714063 0.188175 0.602337 11.00000 0.02666 0.03033 =
0.02710 -0.00161 -0.00454 -0.00427
AFIX 43
H31 2 0.762039 0.194343 0.514237 11.00000 -1.20000
AFIX 0
C32 1 0.575379 0.167871 0.641155 11.00000 0.02596 0.02838 =
0.02387 -0.00362 -0.00949 -0.00306
AFIX 43
H32 2 0.528380 0.160328 0.579097 11.00000 -1.20000
AFIX 0
C33 1 0.499470 0.157726 0.772255 11.00000 0.02272 0.01930 =
0.02234 -0.00375 -0.00901 -0.00014
HKLF 4
REM shelx in P-1
REM wR2 = 0.0927, GooF = S = 1.021, Restrained GooF = 1.021 for all data
REM R1 = 0.0404 for 3003 Fo > 4sig(Fo) and 0.0670 for all 5265 data
REM 307 parameters refined using 0 restraints
END
WGHT 0.0472 0.0000
REM No hydrogen bonds found for HTAB generation
REM Highest difference peak 0.202, deepest hole -0.246, 1-sigma level 0.044
Q1 1 0.2633 0.1840 0.6797 11.00000 0.05 0.20
Q2 1 0.4291 0.1205 0.7936 11.00000 0.05 0.19
Q3 1 0.5297 0.1753 0.8156 11.00000 0.05 0.18
Q4 1 0.1693 0.3583 0.3971 11.00000 0.05 0.17
Q5 1 0.3190 0.1250 0.7784 11.00000 0.05 0.17
;
_shelx_res_checksum 4257
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
O O1 0.34645(9) 0.02238(8) 0.64786(8) 0.0244(2) Uani d 1 . .
C C1 0.34504(13) -0.09959(13) 0.71123(12) 0.0226(3) Uani d 1 . .
C C2 0.46659(14) -0.18144(13) 0.67514(12) 0.0274(3) Uani d 1 . .
H H2 0.545402 -0.152334 0.610640 0.033 Uiso calc 1 . .
C C3 0.47059(14) -0.30444(14) 0.73413(12) 0.0310(3) Uani d 1 . .
H H3 0.552701 -0.360568 0.709257 0.037 Uiso calc 1 . .
C C4 0.35489(15) -0.34924(13) 0.83119(12) 0.0287(3) Uani d 1 . .
C C5 0.36184(16) -0.47342(14) 0.89932(13) 0.0380(4) Uani d 1 . .
H H5 0.444743 -0.529277 0.877259 0.046 Uiso calc 1 . .
C C6 0.25090(17) -0.51346(15) 0.99606(14) 0.0413(4) Uani d 1 . .
H H6 0.257642 -0.596123 1.041824 0.050 Uiso calc 1 . .
C C7 0.12664(16) -0.43239(15) 1.02800(13) 0.0367(4) Uani d 1 . .
H H7 0.049488 -0.461352 1.094636 0.044 Uiso calc 1 . .
C C8 0.11543(15) -0.31210(14) 0.96420(12) 0.0305(3) Uani d 1 . .
H H8 0.030360 -0.258986 0.986241 0.037 Uiso calc 1 . .
C C9 0.23044(14) -0.26635(13) 0.86518(12) 0.0253(3) Uani d 1 . .
C C10 0.22665(13) -0.13848(13) 0.80243(11) 0.0230(3) Uani d 1 . .
C C11 0.10652(14) -0.04388(14) 0.82946(12) 0.0266(3) Uani d 1 . .
H H11 0.015961 -0.069668 0.872229 0.032 Uiso calc 1 . .
C C12 0.12436(13) 0.07832(13) 0.79402(11) 0.0247(3) Uani d 1 . .
H H12 0.046030 0.140041 0.811375 0.030 Uiso calc 1 . .
C C13 0.26847(13) 0.12078(12) 0.72603(11) 0.0228(3) Uani d 1 . .
C C14 0.25041(13) 0.24239(13) 0.63495(11) 0.0227(3) Uani d 1 . .
C C15 0.27885(14) 0.35496(13) 0.66102(13) 0.0303(3) Uani d 1 . .
H H15 0.314689 0.354704 0.732336 0.036 Uiso calc 1 . .
C C16 0.25713(15) 0.47135(14) 0.58634(14) 0.0378(4) Uani d 1 . .
H H16 0.280399 0.547621 0.606030 0.045 Uiso calc 1 . .
C C17 0.20258(15) 0.47408(14) 0.48567(14) 0.0361(4) Uani d 1 . .
H H17 0.188058 0.552615 0.435009 0.043 Uiso calc 1 . .
C C18 0.16744(13) 0.36138(13) 0.45591(12) 0.0267(3) Uani d 1 . .
C C19 0.10681(14) 0.36565(14) 0.35273(13) 0.0336(4) Uani d 1 . .
H H19 0.090748 0.445018 0.303975 0.040 Uiso calc 1 . .
C C20 0.07146(14) 0.25861(14) 0.32256(12) 0.0333(4) Uani d 1 . .
H H20 0.030438 0.263352 0.253724 0.040 Uiso calc 1 . .
C C21 0.09577(13) 0.14112(14) 0.39340(12) 0.0294(3) Uani d 1 . .
H H21 0.071792 0.066154 0.371708 0.035 Uiso calc 1 . .
C C22 0.15383(13) 0.13302(13) 0.49381(11) 0.0247(3) Uani d 1 . .
H H22 0.169338 0.052317 0.540545 0.030 Uiso calc 1 . .
C C23 0.19118(12) 0.24277(13) 0.52924(11) 0.0225(3) Uani d 1 . .
C C24 0.35350(13) 0.13590(12) 0.81882(11) 0.0212(3) Uani d 1 . .
C C25 0.29169(13) 0.12767(12) 0.94734(12) 0.0252(3) Uani d 1 . .
H H25 0.195939 0.111607 0.978045 0.030 Uiso calc 1 . .
C C26 0.36505(14) 0.14219(13) 1.03564(12) 0.0279(3) Uani d 1 . .
H H26 0.318728 0.136780 1.124083 0.033 Uiso calc 1 . .
C C27 0.50221(14) 0.16392(13) 0.99356(12) 0.0269(3) Uani d 1 . .
H H27 0.551450 0.173882 1.053170 0.032 Uiso calc 1 . .
C C28 0.57292(13) 0.17197(12) 0.86247(12) 0.0225(3) Uani d 1 . .
C C29 0.71709(14) 0.19284(13) 0.81836(13) 0.0301(3) Uani d 1 . .
H H29 0.766421 0.202006 0.878165 0.036 Uiso calc 1 . .
C C30 0.78611(14) 0.19998(13) 0.69215(13) 0.0311(3) Uani d 1 . .
H H30 0.882828 0.212933 0.664827 0.037 Uiso calc 1 . .
C C31 0.71406(14) 0.18818(13) 0.60234(12) 0.0286(3) Uani d 1 . .
H H31 0.762039 0.194343 0.514237 0.034 Uiso calc 1 . .
C C32 0.57538(13) 0.16787(13) 0.64116(12) 0.0254(3) Uani d 1 . .
H H32 0.528380 0.160328 0.579097 0.030 Uiso calc 1 . .
C C33 0.49947(13) 0.15773(12) 0.77225(11) 0.0209(3) Uani 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 0.0239(5) 0.0275(5) 0.0223(5) -0.0005(4) -0.0067(4) -0.0054(4)
C1 0.0247(7) 0.0253(8) 0.0215(7) -0.0008(6) -0.0115(6) -0.0058(6)
C2 0.0235(7) 0.0378(9) 0.0229(7) -0.0005(6) -0.0066(6) -0.0109(6)
C3 0.0292(8) 0.0355(9) 0.0316(8) 0.0079(7) -0.0117(7) -0.0162(7)
C4 0.0377(9) 0.0282(8) 0.0260(8) -0.0046(7) -0.0152(7) -0.0070(6)
C5 0.0493(10) 0.0298(9) 0.0431(9) 0.0021(7) -0.0239(8) -0.0121(7)
C6 0.0618(11) 0.0285(9) 0.0413(10) -0.0126(8) -0.0257(9) 0.0017(7)
C7 0.0458(10) 0.0386(10) 0.0325(8) -0.0177(8) -0.0184(7) 0.0015(7)
C8 0.0354(9) 0.0334(9) 0.0283(8) -0.0115(7) -0.0148(7) -0.0021(7)
C9 0.0293(8) 0.0288(8) 0.0239(7) -0.0041(6) -0.0145(6) -0.0067(6)
C10 0.0229(7) 0.0300(8) 0.0193(7) -0.0055(6) -0.0087(6) -0.0044(6)
C11 0.0192(7) 0.0387(9) 0.0231(7) -0.0020(6) -0.0063(6) -0.0069(6)
C12 0.0215(7) 0.0311(8) 0.0221(7) -0.0009(6) -0.0081(6) -0.0025(6)
C13 0.0229(7) 0.0259(8) 0.0211(7) 0.0008(6) -0.0075(6) -0.0067(6)
C14 0.0186(7) 0.0273(8) 0.0220(7) -0.0002(6) -0.0064(5) -0.0025(6)
C15 0.0322(8) 0.0322(9) 0.0312(8) 0.0009(6) -0.0163(6) -0.0067(7)
C16 0.0479(10) 0.0259(8) 0.0461(9) -0.0006(7) -0.0234(8) -0.0060(7)
C17 0.0438(9) 0.0277(9) 0.0381(9) 0.0021(7) -0.0177(7) -0.0002(7)
C18 0.0239(7) 0.0323(8) 0.0220(7) 0.0014(6) -0.0059(6) -0.0016(6)
C19 0.0361(9) 0.0368(9) 0.0267(8) 0.0041(7) -0.0126(7) 0.0014(7)
C20 0.0325(8) 0.0463(10) 0.0234(8) -0.0009(7) -0.0124(6) -0.0042(7)
C21 0.0255(8) 0.0392(9) 0.0260(8) -0.0075(7) -0.0079(6) -0.0059(7)
C22 0.0200(7) 0.0300(8) 0.0233(7) -0.0038(6) -0.0050(6) -0.0014(6)
C23 0.0155(7) 0.0305(8) 0.0201(7) -0.0006(5) -0.0026(5) -0.0040(6)
C24 0.0208(7) 0.0231(7) 0.0208(7) 0.0009(5) -0.0080(5) -0.0041(6)
C25 0.0198(7) 0.0298(8) 0.0247(7) 0.0013(6) -0.0047(6) -0.0054(6)
C26 0.0332(8) 0.0304(8) 0.0194(7) 0.0047(6) -0.0076(6) -0.0066(6)
C27 0.0324(8) 0.0281(8) 0.0257(8) 0.0017(6) -0.0159(6) -0.0081(6)
C28 0.0244(7) 0.0194(7) 0.0258(7) 0.0002(6) -0.0105(6) -0.0040(6)
C29 0.0292(8) 0.0310(8) 0.0367(9) -0.0036(6) -0.0186(7) -0.0055(7)
C30 0.0215(7) 0.0334(9) 0.0393(9) -0.0077(6) -0.0084(7) -0.0019(7)
C31 0.0267(8) 0.0303(8) 0.0271(8) -0.0043(6) -0.0045(6) -0.0016(6)
C32 0.0260(7) 0.0284(8) 0.0239(7) -0.0031(6) -0.0095(6) -0.0036(6)
C33 0.0227(7) 0.0193(7) 0.0223(7) -0.0001(5) -0.0090(6) -0.0037(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 C13 . . 114.75(10) ?
O1 C1 C2 . . 116.60(12) ?
O1 C1 C10 . . 120.87(12) ?
C10 C1 C2 . . 122.50(13) ?
C1 C2 H2 . . 120.4 ?
C3 C2 C1 . . 119.12(13) ?
C3 C2 H2 . . 120.4 ?
C2 C3 H3 . . 119.4 ?
C2 C3 C4 . . 121.30(13) ?
C4 C3 H3 . . 119.4 ?
C3 C4 C5 . . 121.64(14) ?
C3 C4 C9 . . 119.23(13) ?
C9 C4 C5 . . 119.09(13) ?
C4 C5 H5 . . 119.6 ?
C6 C5 C4 . . 120.87(15) ?
C6 C5 H5 . . 119.6 ?
C5 C6 H6 . . 120.0 ?
C5 C6 C7 . . 120.06(14) ?
C7 C6 H6 . . 120.0 ?
C6 C7 H7 . . 119.6 ?
C8 C7 C6 . . 120.88(14) ?
C8 C7 H7 . . 119.6 ?
C7 C8 H8 . . 119.8 ?
C7 C8 C9 . . 120.42(14) ?
C9 C8 H8 . . 119.8 ?
C4 C9 C8 . . 118.65(13) ?
C4 C9 C10 . . 119.12(12) ?
C8 C9 C10 . . 122.19(13) ?
C1 C10 C9 . . 118.68(13) ?
C1 C10 C11 . . 116.78(12) ?
C9 C10 C11 . . 124.53(12) ?
C10 C11 H11 . . 120.2 ?
C12 C11 C10 . . 119.59(13) ?
C12 C11 H11 . . 120.2 ?
C11 C12 H12 . . 119.6 ?
C11 C12 C13 . . 120.73(13) ?
C13 C12 H12 . . 119.6 ?
O1 C13 C12 . . 107.89(10) ?
O1 C13 C14 . . 107.37(10) ?
O1 C13 C24 . . 107.18(10) ?
C12 C13 C14 . . 108.20(10) ?
C12 C13 C24 . . 112.75(10) ?
C14 C13 C24 . . 113.18(10) ?
C15 C14 C13 . . 119.17(11) ?
C15 C14 C23 . . 118.99(12) ?
C23 C14 C13 . . 121.56(11) ?
C14 C15 H15 . . 118.8 ?
C14 C15 C16 . . 122.49(13) ?
C16 C15 H15 . . 118.8 ?
C15 C16 H16 . . 120.2 ?
C17 C16 C15 . . 119.62(14) ?
C17 C16 H16 . . 120.2 ?
C16 C17 H17 . . 119.7 ?
C16 C17 C18 . . 120.58(13) ?
C18 C17 H17 . . 119.7 ?
C17 C18 C19 . . 120.20(13) ?
C17 C18 C23 . . 120.37(12) ?
C23 C18 C19 . . 119.43(13) ?
C18 C19 H19 . . 119.3 ?
C20 C19 C18 . . 121.32(13) ?
C20 C19 H19 . . 119.3 ?
C19 C20 H20 . . 120.2 ?
C19 C20 C21 . . 119.67(13) ?
C21 C20 H20 . . 120.2 ?
C20 C21 H21 . . 119.6 ?
C22 C21 C20 . . 120.78(13) ?
C22 C21 H21 . . 119.6 ?
C21 C22 H22 . . 119.3 ?
C21 C22 C23 . . 121.35(13) ?
C23 C22 H22 . . 119.3 ?
C18 C23 C14 . . 117.91(12) ?
C22 C23 C14 . . 124.65(12) ?
C22 C23 C18 . . 117.44(12) ?
C25 C24 C13 . . 120.41(11) ?
C25 C24 C33 . . 118.92(11) ?
C33 C24 C13 . . 120.67(11) ?
C24 C25 H25 . . 118.8 ?
C24 C25 C26 . . 122.36(12) ?
C26 C25 H25 . . 118.8 ?
C25 C26 H26 . . 120.2 ?
C27 C26 C25 . . 119.60(12) ?
C27 C26 H26 . . 120.2 ?
C26 C27 H27 . . 119.5 ?
C26 C27 C28 . . 121.01(12) ?
C28 C27 H27 . . 119.5 ?
C27 C28 C29 . . 121.11(12) ?
C27 C28 C33 . . 119.82(11) ?
C29 C28 C33 . . 119.06(11) ?
C28 C29 H29 . . 119.3 ?
C30 C29 C28 . . 121.41(12) ?
C30 C29 H29 . . 119.3 ?
C29 C30 H30 . . 120.0 ?
C29 C30 C31 . . 119.94(12) ?
C31 C30 H30 . . 120.0 ?
C30 C31 H31 . . 119.8 ?
C32 C31 C30 . . 120.33(13) ?
C32 C31 H31 . . 119.8 ?
C31 C32 H32 . . 119.1 ?
C31 C32 C33 . . 121.71(12) ?
C33 C32 H32 . . 119.1 ?
C28 C33 C24 . . 118.28(11) ?
C32 C33 C24 . . 124.18(11) ?
C32 C33 C28 . . 117.54(11) ?
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 . 1.3787(16) ?
O1 C13 . 1.4655(15) ?
C1 C2 . 1.3977(18) ?
C1 C10 . 1.3828(17) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.3730(19) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.4140(18) ?
C4 C5 . 1.4218(19) ?
C4 C9 . 1.4215(19) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.366(2) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.407(2) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.372(2) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.4233(18) ?
C9 C10 . 1.4324(19) ?
C10 C11 . 1.4570(19) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.3247(19) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.5168(17) ?
C13 C14 . 1.5352(18) ?
C13 C24 . 1.5396(16) ?
C14 C15 . 1.3644(18) ?
C14 C23 . 1.4461(17) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.4062(19) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.3613(18) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.4102(19) ?
C18 C19 . 1.4227(17) ?
C18 C23 . 1.4216(18) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.3573(19) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.4005(19) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.3727(17) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.4197(18) ?
C24 C25 . 1.3699(17) ?
C24 C33 . 1.4410(17) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.4096(17) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.3566(18) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.4124(18) ?
C28 C29 . 1.4208(18) ?
C28 C33 . 1.4274(16) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.3622(18) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.4062(17) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.3666(17) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.4244(17) ?
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 . . . . -179.34(10) ?
O1 C1 C10 C9 . . . . 179.78(10) ?
O1 C1 C10 C11 . . . . -1.38(16) ?
O1 C13 C14 C15 . . . . -132.99(12) ?
O1 C13 C14 C23 . . . . 53.10(14) ?
O1 C13 C24 C25 . . . . -126.95(13) ?
O1 C13 C24 C33 . . . . 52.47(15) ?
C1 O1 C13 C12 . . . . -49.81(12) ?
C1 O1 C13 C14 . . . . -166.23(9) ?
C1 O1 C13 C24 . . . . 71.88(12) ?
C1 C2 C3 C4 . . . . -0.61(19) ?
C1 C10 C11 C12 . . . . -17.40(18) ?
C2 C1 C10 C9 . . . . 2.09(17) ?
C2 C1 C10 C11 . . . . -179.07(11) ?
C2 C3 C4 C5 . . . . -175.22(12) ?
C2 C3 C4 C9 . . . . 2.14(18) ?
C3 C4 C5 C6 . . . . 177.50(12) ?
C3 C4 C9 C8 . . . . -179.17(10) ?
C3 C4 C9 C10 . . . . -1.56(18) ?
C4 C5 C6 C7 . . . . 1.2(2) ?
C4 C9 C10 C1 . . . . -0.48(17) ?
C4 C9 C10 C11 . . . . -179.24(11) ?
C5 C4 C9 C8 . . . . -1.74(18) ?
C5 C4 C9 C10 . . . . 175.87(11) ?
C5 C6 C7 C8 . . . . -0.9(2) ?
C6 C7 C8 C9 . . . . -0.8(2) ?
C7 C8 C9 C4 . . . . 2.09(18) ?
C7 C8 C9 C10 . . . . -175.45(12) ?
C8 C9 C10 C1 . . . . 177.04(11) ?
C8 C9 C10 C11 . . . . -1.71(19) ?
C9 C4 C5 C6 . . . . 0.13(19) ?
C9 C10 C11 C12 . . . . 161.37(12) ?
C10 C1 C2 C3 . . . . -1.56(19) ?
C10 C11 C12 C13 . . . . -0.19(18) ?
C11 C12 C13 O1 . . . . 32.65(15) ?
C11 C12 C13 C14 . . . . 148.52(12) ?
C11 C12 C13 C24 . . . . -85.52(15) ?
C12 C13 C14 C15 . . . . 110.80(13) ?
C12 C13 C14 C23 . . . . -63.11(15) ?
C12 C13 C24 C25 . . . . -8.37(17) ?
C12 C13 C24 C33 . . . . 171.05(11) ?
C13 O1 C1 C2 . . . . -145.38(11) ?
C13 O1 C1 C10 . . . . 36.80(14) ?
C13 C14 C15 C16 . . . . -176.24(13) ?
C13 C14 C23 C18 . . . . 174.90(11) ?
C13 C14 C23 C22 . . . . -4.57(18) ?
C13 C24 C25 C26 . . . . -179.34(12) ?
C13 C24 C33 C28 . . . . 179.55(11) ?
C13 C24 C33 C32 . . . . 0.5(2) ?
C14 C13 C24 C25 . . . . 114.87(14) ?
C14 C13 C24 C33 . . . . -65.71(16) ?
C14 C15 C16 C17 . . . . 1.6(2) ?
C15 C14 C23 C18 . . . . 0.98(17) ?
C15 C14 C23 C22 . . . . -178.49(12) ?
C15 C16 C17 C18 . . . . 0.1(2) ?
C16 C17 C18 C19 . . . . 178.23(13) ?
C16 C17 C18 C23 . . . . -1.3(2) ?
C17 C18 C19 C20 . . . . -179.69(13) ?
C17 C18 C23 C14 . . . . 0.70(18) ?
C17 C18 C23 C22 . . . . -179.79(12) ?
C18 C19 C20 C21 . . . . -0.5(2) ?
C19 C18 C23 C14 . . . . -178.80(11) ?
C19 C18 C23 C22 . . . . 0.71(18) ?
C19 C20 C21 C22 . . . . 0.6(2) ?
C20 C21 C22 C23 . . . . -0.03(19) ?
C21 C22 C23 C14 . . . . 178.87(12) ?
C21 C22 C23 C18 . . . . -0.61(18) ?
C23 C14 C15 C16 . . . . -2.2(2) ?
C23 C18 C19 C20 . . . . -0.2(2) ?
C24 C13 C14 C15 . . . . -14.91(16) ?
C24 C13 C14 C23 . . . . 171.18(10) ?
C24 C25 C26 C27 . . . . -0.6(2) ?
C25 C24 C33 C28 . . . . -1.02(19) ?
C25 C24 C33 C32 . . . . 179.90(13) ?
C25 C26 C27 C28 . . . . -0.1(2) ?
C26 C27 C28 C29 . . . . -179.05(13) ?
C26 C27 C28 C33 . . . . 0.3(2) ?
C27 C28 C29 C30 . . . . 179.63(13) ?
C27 C28 C33 C24 . . . . 0.28(18) ?
C27 C28 C33 C32 . . . . 179.42(12) ?
C28 C29 C30 C31 . . . . 0.8(2) ?
C29 C28 C33 C24 . . . . 179.65(12) ?
C29 C28 C33 C32 . . . . -1.20(18) ?
C29 C30 C31 C32 . . . . -0.9(2) ?
C30 C31 C32 C33 . . . . -0.1(2) ?
C31 C32 C33 C24 . . . . -179.75(13) ?
C31 C32 C33 C28 . . . . 1.2(2) ?
C33 C24 C25 C26 . . . . 1.2(2) ?
C33 C28 C29 C30 . . . . 0.3(2) ?