#------------------------------------------------------------------------------
#$Date: 2024-06-01 05:25:10 +0300 (Sat, 01 Jun 2024) $
#$Revision: 292162 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571764.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_1571764
loop_
_publ_author_name
'Bationo, Valentin'
'Ziki, Eric'
'Sombi\'e, Charles Bavouma'
'Semd\'e, Rasman\'e'
'Djand\'e, Abdoulaye'
_publ_section_title
;
2-Oxo-2H-chromen-4-yl 3,3-dimethylbutanoate
;
_journal_coeditor_code HB4474
_journal_issue 5
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S2414314624004942
_journal_volume 9
_journal_year 2024
_chemical_formula_iupac 'C15 H16 O4'
_chemical_formula_moiety 'C15 H16 O4'
_chemical_formula_sum 'C15 H16 O4'
_chemical_formula_weight 260.28
_chemical_melting_point 430
_chemical_name_systematic
;
2-Oxo-2H-chromen-4-yl 3,3-dimethylbutanoate
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 33
_space_group_name_Hall 'P 2c -2n'
_space_group_name_H-M_alt 'P n a 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2013
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.6769(3)
_cell_length_b 17.9611(5)
_cell_length_c 7.0266(2)
_cell_measurement_reflns_used 6044
_cell_measurement_temperature 295(2)
_cell_measurement_theta_max 72.4
_cell_measurement_theta_min 4.8
_cell_volume 1347.48(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Ortep-3 fro Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2015 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method '\w scan'
_diffrn_radiation_monochromator Mirror
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0196
_diffrn_reflns_av_unetI/netI 0.0145
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 9694
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 72.359
_diffrn_reflns_theta_min 4.818
_diffrn_source
'micro-focus sealed X-ray tube; SuperNova (Cu) X-ray Source'
_diffrn_standards_interval_time 25
_diffrn_standards_number 2249
_exptl_absorpt_coefficient_mu 0.764
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.82874
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.283
_exptl_crystal_description Prism
_exptl_crystal_F_000 552
_exptl_crystal_size_max 0.320
_exptl_crystal_size_mid 0.180
_exptl_crystal_size_min 0.160
_refine_diff_density_max 0.109
_refine_diff_density_min -0.129
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.5(3)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.050
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 176
_refine_ls_number_reflns 2249
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.049
_refine_ls_R_factor_all 0.0320
_refine_ls_R_factor_gt 0.0305
_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^)+(0.0490P)^2^+0.0768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0823
_refine_ls_wR_factor_ref 0.0841
_reflns_number_gt 2133
_reflns_number_total 2249
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb4474.cif
_cod_data_source_block I
_cod_database_code 1571764
_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 0.792
_shelx_estimated_absorpt_t_max 0.887
_shelx_hkl_file
;
0 -2 0 4029.62 14.51
0 -2 0 3966.02 12.68
0 -3 0 0.49 0.24
0 -3 0 0.23 0.27
0 -3 0 -0.38 0.26
0 -4 0 1.70 0.48
0 -4 0 2.67 0.66
0 -5 0 -0.14 0.36
0 -5 0 0.93 0.52
0 -6 0 3902.28 25.87
0 -6 0 3940.93 22.29
0 -7 0 -0.60 0.54
0 -7 0 -0.52 0.55
0 -8 0 2291.39 23.71
0 -8 0 2274.23 19.89
0 8 0 2320.10 23.86
0 -9 0 -0.31 1.08
0 9 0 -2.90 1.13
0 -10 0 784.38 16.00
0 10 0 816.14 16.58
0 -11 0 1.47 0.99
0 11 0 4.14 1.42
0 -12 0 11.40 1.91
0 12 0 24.62 3.40
0 -13 0 0.25 0.57
0 13 0 1.45 0.63
0 -13 0 0.60 0.47
0 -14 0 35.60 4.67
0 14 0 29.67 4.37
0 -14 0 29.95 2.84
0 -14 0 32.43 2.43
0 15 0 -2.87 2.53
0 -15 0 -0.61 0.63
0 -15 0 -0.28 0.78
0 -16 0 685.18 11.67
0 -16 0 675.11 13.76
0 -17 0 0.71 0.73
0 -18 0 1.40 0.77
0 -19 0 0.54 0.73
0 -20 0 11.93 1.46
0 -21 0 -0.21 0.48
0 -22 0 128.00 3.39
0 0 1 0.18 0.19
0 0 -1 0.43 0.22
0 0 -1 0.33 0.16
0 1 1 350.71 3.54
0 1 -1 350.00 2.97
0 -1 -1 349.18 4.73
0 1 -1 355.12 4.94
0 1 -1 355.26 3.65
0 2 -1 0.10 0.26
0 2 -1 1.92 0.52
0 -2 -1 1.42 0.54
0 2 1 0.21 0.17
0 -2 1 0.79 0.30
0 -3 -1 3363.05 19.99
0 3 -1 3263.57 16.82
0 4 -1 0.22 0.49
0 -4 -1 0.02 0.53
0 -4 1 0.37 0.46
0 -5 -1 1966.36 18.59
0 -5 -1 1996.84 17.50
0 5 -1 1999.74 17.10
0 5 1 1957.07 10.39
0 -5 1 1985.11 10.36
0 -5 1 2015.09 17.16
0 -6 -1 -0.25 0.70
0 6 -1 -0.30 0.65
0 6 1 -0.33 0.14
0 -6 1 0.70 0.26
0 -6 1 -1.00 0.65
0 -7 1 1074.83 14.52
0 7 -1 1054.49 15.02
0 -7 -1 1037.61 15.69
0 -7 -1 1071.39 14.82
0 -7 1 1036.88 14.44
0 8 -1 0.38 0.72
0 -8 -1 -0.09 0.74
0 -8 1 0.89 0.84
0 -8 -1 0.41 0.84
0 -8 1 0.79 0.99
0 -9 -1 306.35 9.02
0 -9 -1 305.17 9.89
0 -9 1 299.03 9.16
0 9 1 308.92 9.60
0 9 -1 311.75 9.66
0 -10 -1 0.92 0.53
0 -10 1 0.90 0.79
0 -10 -1 1.34 1.36
0 10 1 -0.26 1.08
0 10 -1 -0.02 0.95
0 -11 1 139.42 7.18
0 -11 -1 144.64 7.73
0 11 -1 149.84 7.71
0 11 1 153.66 7.89
0 -12 -1 -0.12 0.59
0 12 -1 0.19 1.29
0 12 1 1.93 0.97
0 -12 -1 -0.09 0.45
0 -12 -1 1.13 0.91
0 -13 1 57.53 5.16
0 -13 -1 69.08 6.20
0 13 1 60.71 5.59
0 13 -1 72.17 6.21
0 -13 -1 69.49 4.30
0 -13 -1 71.79 3.51
0 -14 -1 -0.34 0.83
0 14 -1 -0.01 1.55
0 14 1 1.33 1.41
0 -14 -1 0.18 0.52
0 -14 -1 2.00 1.45
0 -15 -1 305.90 13.79
0 -15 1 312.55 13.16
0 -15 -1 328.94 9.98
0 -15 -1 317.74 7.96
0 -15 1 335.64 7.99
0 15 -1 347.09 14.65
0 15 1 332.42 14.34
0 15 -1 341.24 13.83
0 -16 -1 0.39 1.02
0 -16 -1 0.65 0.68
0 -16 1 0.54 0.69
0 -17 1 37.44 2.79
0 -17 -1 33.36 2.71
0 -17 -1 29.75 3.05
0 -18 -1 -0.11 0.63
0 -18 1 -0.21 0.56
0 -19 1 3.12 0.91
0 -19 -1 3.24 0.99
0 -20 1 -0.14 0.52
0 -20 -1 -0.09 0.52
0 -21 1 62.26 2.72
0 -21 -1 62.76 2.80
0 -22 -1 0.10 0.33
0 -22 1 -0.34 0.33
0 -1 2 0.37 0.49
0 1 2 -0.12 0.53
0 1 -2 -0.20 0.43
0 1 -2 0.22 0.36
0 1 -2 1.21 0.74
0 2 -2 6511.03 16.91
0 -2 -2 6622.18 30.01
0 2 -2 6483.03 30.85
0 2 -2 6537.84 22.29
0 2 2 6441.55 21.50
0 -2 2 6465.57 30.13
0 -2 -2 6559.88 31.92
0 -3 -2 0.38 0.53
0 3 -2 -0.06 0.43
0 3 -2 -0.15 0.60
0 -3 2 0.96 0.49
0 3 2 0.87 0.34
0 -3 -2 -0.16 0.65
0 -4 -2 332.82 8.30
0 -4 -2 315.82 7.62
0 4 -2 311.28 6.34
0 4 -2 320.48 7.75
0 -4 2 311.24 7.53
0 4 2 315.52 4.19
0 5 2 0.90 0.22
0 -5 2 0.82 0.67
0 -5 -2 0.36 0.63
0 5 -2 0.03 0.65
0 5 2 -0.72 0.37
0 -5 -2 -0.08 0.92
0 -6 -2 74.78 4.22
0 -6 -2 79.63 4.60
0 6 -2 86.35 4.11
0 6 -2 77.83 4.30
0 -6 2 77.33 4.25
0 6 2 74.50 3.08
0 -6 2 75.35 3.08
0 -7 2 0.24 0.77
0 -7 -2 0.16 0.73
0 7 -2 0.03 0.74
0 7 -2 1.99 1.04
0 7 2 3.31 0.62
0 -7 2 2.04 0.75
0 -7 -2 -0.97 1.59
0 -8 2 136.23 6.30
0 8 -2 133.87 6.39
0 8 -2 129.30 5.93
0 -8 -2 127.05 6.52
0 -8 -2 146.79 6.60
0 9 -2 0.64 0.99
0 9 -2 -1.79 1.03
0 9 2 -1.51 0.90
0 -9 -2 0.78 0.72
0 -9 2 2.76 1.21
0 -9 2 -0.49 0.59
0 -9 -2 -0.32 0.98
0 -10 -2 234.43 10.00
0 -10 2 258.23 9.36
0 -10 -2 248.68 9.64
0 10 -2 263.00 10.08
0 10 2 260.90 9.71
0 10 -2 259.98 9.69
0 -11 -2 -0.28 0.73
0 11 -2 0.94 1.29
0 11 -2 -0.16 0.59
0 11 2 4.49 1.25
0 -11 -2 -4.91 1.41
0 -11 -2 -0.30 0.53
0 -11 -2 -0.46 0.75
0 -11 2 0.50 0.62
0 -12 -2 6.44 1.18
0 -12 -2 9.24 1.63
0 -12 -2 6.23 1.31
0 12 2 7.07 1.43
0 12 -2 4.69 1.36
0 12 -2 10.62 2.51
0 -12 -2 6.91 1.19
0 -12 2 10.77 2.11
0 -12 -2 7.28 1.94
0 -13 -2 -0.07 0.59
0 -13 -2 -0.07 0.65
0 -13 -2 0.48 0.59
0 13 -2 1.95 1.66
0 13 -2 -0.03 0.73
0 -13 -2 0.30 0.84
0 -13 2 -1.54 0.88
0 -13 -2 0.07 0.55
0 14 2 0.62 0.67
0 14 -2 1.38 2.43
0 -14 -2 0.88 0.63
0 -14 -2 0.40 0.92
0 -14 -2 0.67 1.15
0 -15 -2 0.75 0.88
0 -15 -2 1.39 0.93
0 -16 -2 160.28 5.92
0 -16 -2 159.38 7.13
0 -17 -2 -0.33 0.69
0 -17 2 0.81 0.78
0 -17 -2 1.18 1.04
0 -18 2 7.31 1.27
0 -18 -2 5.48 1.21
0 -18 -2 4.64 1.39
0 -19 -2 0.04 0.55
0 -19 2 -0.33 0.52
0 -20 2 8.81 1.14
0 -20 -2 9.42 1.23
0 -21 -2 0.54 0.47
0 -21 2 -0.14 0.39
0 0 -3 3.33 0.94
0 0 3 0.47 0.53
0 1 -3 3147.03 19.07
0 -1 -3 3169.47 22.96
0 -1 3 3140.63 23.84
0 1 3 3209.45 21.19
0 -2 -3 1.24 0.89
0 2 -3 2.06 0.59
0 2 3 0.12 0.38
0 -2 3 0.54 0.66
0 -3 -3 2817.05 24.65
0 3 -3 2727.44 25.73
0 3 -3 2803.41 17.67
0 3 3 2784.76 16.99
0 -3 3 2795.29 25.24
0 -4 -3 0.50 0.81
0 4 -3 -0.79 1.13
0 4 -3 0.67 0.75
0 -4 -3 0.34 0.92
0 -4 3 1.45 0.78
0 -5 3 273.02 7.65
0 5 3 261.49 7.40
0 -5 -3 287.65 8.88
0 5 -3 281.67 8.97
0 5 -3 281.19 6.99
0 -5 -3 273.00 9.23
0 -5 3 278.79 8.81
0 -6 3 0.57 0.65
0 6 3 0.75 0.64
0 -6 -3 -0.95 1.19
0 6 -3 1.31 1.36
0 -6 -3 0.18 0.88
0 -6 3 -0.28 1.12
0 -7 -3 88.25 5.96
0 -7 -3 80.95 5.26
0 7 -3 85.19 5.52
0 7 -3 79.23 4.41
0 7 3 81.83 4.07
0 -7 3 87.10 4.22
0 -7 3 83.89 5.37
0 8 -3 0.41 0.97
0 8 3 -2.76 0.94
0 8 -3 1.23 0.93
0 -8 -3 -0.85 1.31
0 -8 -3 0.17 1.24
0 -8 3 -1.13 0.88
0 -9 -3 40.30 4.41
0 -9 -3 33.09 3.65
0 9 -3 37.67 4.15
0 9 3 35.05 3.31
0 9 -3 37.06 3.49
0 -9 3 37.70 3.92
0 -10 -3 -0.34 0.62
0 -10 -3 -0.20 0.60
0 -10 -3 1.73 0.82
0 10 -3 -1.11 1.60
0 10 3 6.13 1.55
0 10 -3 -4.12 1.47
0 -10 -3 -5.02 1.49
0 -10 3 0.23 1.23
0 -10 -3 0.25 0.51
0 -10 -3 3.04 1.48
0 -10 3 -1.58 0.84
0 -11 -3 161.89 5.66
0 -11 -3 158.44 5.36
0 -11 -3 163.79 6.44
0 11 -3 157.08 8.99
0 11 -3 157.78 8.22
0 -11 -3 160.09 9.51
0 -11 -3 142.31 8.29
0 -11 -3 160.85 6.09
0 -11 -3 162.16 5.32
0 -12 -3 1.78 0.96
0 -12 -3 0.38 0.53
0 -12 -3 0.35 0.72
0 12 -3 -3.13 1.55
0 12 -3 1.82 1.33
0 -12 -3 1.95 2.37
0 -12 -3 0.51 0.67
0 -12 -3 0.15 0.63
0 -13 -3 188.46 6.18
0 -13 -3 188.81 7.46
0 13 -3 186.39 9.86
0 13 -3 189.28 10.73
0 -13 -3 196.40 11.21
0 -13 -3 192.01 6.82
0 -13 -3 191.33 6.53
0 -14 -3 0.10 0.70
0 -14 -3 0.44 0.79
0 -14 -3 -0.19 0.74
0 -14 -3 0.71 0.99
0 -15 -3 334.64 8.69
0 -15 -3 304.27 8.31
0 -15 -3 318.82 9.90
0 -16 -3 -0.12 1.03
0 -16 -3 0.72 0.88
0 -17 -3 36.73 2.78
0 -17 -3 37.37 3.28
0 -18 3 -0.16 0.55
0 -18 -3 -0.38 0.72
0 -19 -3 6.68 1.12
0 -19 3 7.58 1.06
0 -20 -3 0.14 0.39
0 -20 3 0.36 0.38
0 0 4 9815.39 54.32
0 0 -4 9999.00 43.84
0 -1 4 2.55 1.60
0 1 4 2.58 1.52
0 1 4 1.35 0.93
0 -1 4 0.57 0.67
0 -1 -4 0.65 1.00
0 2 4 2082.69 25.19
0 -2 4 2091.46 25.13
0 -2 4 2101.87 24.06
0 -2 -4 2126.01 23.22
0 3 4 0.47 0.90
0 -3 4 0.08 0.83
0 -3 4 -1.34 0.86
0 -3 -4 0.54 0.87
0 4 4 287.33 9.44
0 -4 4 288.22 9.49
0 -4 4 314.14 10.22
0 -4 -4 297.91 9.75
0 5 4 -0.74 0.87
0 -5 4 -2.15 1.33
0 -5 -4 -0.64 1.00
0 -6 -4 232.77 9.53
0 -6 4 240.81 8.66
0 6 4 231.01 8.35
0 -6 4 239.58 9.76
0 6 -4 225.58 9.76
0 -7 -4 0.57 0.72
0 -7 4 -0.21 1.31
0 7 4 -0.97 0.74
0 -7 -4 -0.03 0.63
0 7 -4 0.74 1.63
0 -7 4 0.40 0.60
0 -7 -4 0.06 0.50
0 -8 -4 2.92 1.65
0 -8 -4 3.26 0.87
0 -8 -4 3.49 1.06
0 -8 -4 5.18 1.05
0 -8 -4 5.33 1.16
0 8 -4 1.85 1.79
0 -8 -4 1.83 1.28
0 -8 -4 2.66 0.87
0 -8 4 7.23 1.86
0 -9 -4 2.78 1.79
0 -9 -4 -0.26 0.61
0 -9 -4 -0.42 0.64
0 -9 -4 -0.32 0.70
0 -9 -4 -0.39 0.64
0 -9 -4 -2.30 1.59
0 -9 4 1.07 0.95
0 -9 -4 -0.16 0.59
0 10 -4 52.94 5.60
0 -10 -4 54.11 3.14
0 -10 -4 48.31 3.47
0 -10 -4 50.31 3.63
0 -10 -4 49.76 3.06
0 -10 -4 45.00 5.27
0 -10 -4 44.72 3.21
0 -11 -4 -0.43 0.64
0 11 -4 0.25 1.80
0 -11 -4 0.23 0.62
0 -11 -4 0.14 0.70
0 -11 -4 0.35 0.71
0 -11 -4 -0.44 1.89
0 -11 -4 0.02 0.81
0 -12 -4 21.29 2.09
0 -12 -4 22.59 2.52
0 -12 -4 23.56 2.60
0 -12 -4 22.24 2.40
0 -12 -4 22.73 2.19
0 -13 -4 0.03 0.68
0 -13 -4 -0.50 0.74
0 -13 -4 0.86 0.88
0 -13 -4 -0.14 0.90
0 -14 -4 182.18 7.13
0 -14 -4 184.22 6.56
0 -14 -4 185.60 5.90
0 -15 -4 -0.44 0.87
0 -15 -4 0.94 0.98
0 -16 -4 126.24 5.65
0 -16 -4 121.37 4.96
0 -17 -4 -0.24 0.65
0 -18 4 1.35 0.58
0 -18 -4 1.12 0.62
0 -19 4 0.30 0.38
0 -19 -4 -0.13 0.37
0 0 -5 0.68 0.76
0 0 5 1.03 1.24
0 0 -5 -0.54 0.67
0 0 -5 0.56 0.69
0 -1 -5 149.58 4.99
0 1 -5 144.72 5.02
0 1 5 140.67 7.69
0 -1 5 148.92 7.97
0 -1 -5 153.97 5.58
0 1 -5 148.36 5.54
0 -1 -5 148.18 4.73
0 -2 -5 -0.34 0.56
0 -2 5 -2.37 1.12
0 2 -5 -0.22 0.68
0 -2 -5 -0.52 0.77
0 -2 5 -0.92 1.25
0 2 5 -3.00 1.33
0 2 -5 -0.32 0.64
0 -2 -5 0.50 0.70
0 -3 -5 542.18 9.10
0 3 -5 531.88 9.86
0 -3 -5 536.80 9.47
0 -3 5 504.38 14.10
0 3 5 507.27 14.74
0 -3 5 509.73 14.63
0 -3 -5 519.23 10.13
0 3 -5 510.94 10.27
0 4 -5 0.87 0.75
0 -4 -5 0.54 0.66
0 -4 -5 0.50 0.66
0 -4 5 0.46 0.59
0 -4 5 1.03 1.40
0 4 5 1.48 0.91
0 4 -5 0.50 0.61
0 -4 -5 0.24 0.64
0 -5 -5 73.41 3.43
0 -5 -5 75.87 3.69
0 5 -5 72.56 3.80
0 -5 5 63.02 5.41
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-9 0 -6 0.16 0.40
9 0 -6 0.85 0.48
9 -1 -6 18.19 1.41
9 1 -6 18.31 1.43
-9 1 -6 17.06 1.47
-9 -1 -6 18.24 1.50
9 -1 -6 20.02 1.56
9 1 -6 19.56 1.56
9 -2 -6 0.45 0.38
9 2 -6 0.43 0.38
-9 2 -6 0.27 0.43
-9 -2 -6 0.49 0.46
9 -2 -6 1.22 0.53
9 2 -6 0.80 0.47
9 3 -6 8.49 0.96
9 -3 -6 8.90 1.00
9 3 -6 10.05 1.07
-9 3 -6 8.83 1.01
-9 -3 -6 8.41 0.99
9 4 -6 6.14 0.83
9 4 -6 5.83 0.80
10 0 0 13.11 2.08
10 -1 0 149.09 6.64
10 1 0 155.44 6.82
10 -2 0 -0.36 0.91
10 2 0 0.92 1.01
-10 -3 0 47.17 3.22
10 -3 0 41.60 3.57
10 3 0 43.54 3.66
10 -4 0 1.42 0.70
10 -4 0 0.14 0.90
10 4 0 0.41 0.77
-10 -4 0 0.75 0.72
10 -5 0 3.29 1.09
-10 -5 0 2.42 1.04
10 -5 0 3.68 1.26
10 5 0 3.41 1.25
-10 -6 0 24.10 2.12
-10 -6 0 23.92 2.43
10 -6 0 24.82 2.41
10 -6 0 22.17 2.63
10 6 0 23.71 2.69
-10 -7 0 30.64 2.41
-10 -7 0 29.93 2.69
10 -7 0 28.54 2.52
10 -7 0 32.52 3.05
10 7 0 30.95 3.00
10 -8 0 13.34 1.71
-10 -8 0 16.54 2.03
10 8 0 14.11 2.06
10 -8 0 12.34 1.86
-10 -8 0 16.72 1.84
10 -9 0 2.47 1.06
-10 -9 0 1.08 0.68
-10 -9 0 1.59 0.85
10 9 0 1.84 1.01
10 -10 0 5.17 1.17
-10 -10 0 7.01 1.24
-10 -10 0 5.63 1.27
10 10 0 5.53 1.35
10 -11 0 10.65 1.58
-10 -11 0 10.43 1.37
10 11 0 10.43 1.57
-10 -11 0 10.41 1.53
-10 -12 0 0.21 0.48
10 12 0 -0.05 0.59
-10 -12 0 0.53 0.57
-10 -13 0 0.35 0.56
10 13 0 -0.32 0.57
-10 -13 0 0.29 0.50
-10 -14 0 0.00 0.38
-10 -14 0 0.21 0.45
10 14 0 -0.10 0.47
10 0 -1 10.80 1.63
10 0 1 10.25 1.90
10 0 -1 11.58 1.99
10 -1 -1 1.96 0.90
10 1 -1 1.53 0.82
10 -1 1 2.73 1.18
10 -1 -1 1.17 0.94
10 1 1 2.29 1.17
10 1 -1 2.18 1.04
10 -2 -1 1.69 0.82
10 2 -1 1.05 0.85
10 -2 1 0.64 0.84
10 -2 -1 1.56 1.04
10 2 1 0.24 0.84
10 2 -1 1.85 1.19
10 -3 -1 3.16 1.02
10 3 -1 5.14 1.20
10 -3 1 2.67 1.07
10 -3 -1 2.66 1.05
10 3 1 3.47 1.35
10 3 -1 2.50 1.14
10 4 -1 9.85 1.49
10 -4 1 11.66 1.95
10 -4 -1 10.60 1.85
10 4 1 10.24 1.92
10 4 -1 13.47 2.14
10 -4 -1 10.39 1.79
10 -4 -1 11.45 1.61
-10 -4 -1 11.70 1.67
10 -5 1 43.91 3.58
10 -5 -1 48.85 3.74
10 5 1 44.29 3.66
10 5 -1 45.10 3.65
10 -5 -1 45.76 3.51
-10 -5 -1 48.24 3.28
10 5 -1 46.77 3.10
10 -5 -1 47.57 3.10
-10 -6 -1 1.17 0.80
10 6 1 1.39 1.04
10 6 -1 0.08 0.77
10 6 -1 -0.26 0.72
10 -6 1 0.32 0.73
10 -6 -1 0.22 0.76
-10 -6 1 0.60 0.54
-10 -6 -1 0.21 0.51
10 -6 -1 1.52 0.99
-10 -7 -1 -0.14 0.79
-10 -7 1 -0.08 0.69
10 7 -1 0.61 0.74
10 7 1 1.12 0.84
10 7 -1 -0.26 0.80
10 -7 1 0.66 0.78
10 -7 -1 0.17 0.80
-10 -7 1 2.24 0.72
-10 -7 -1 1.03 0.75
10 -7 -1 0.81 0.61
10 8 -1 8.60 1.29
10 -8 -1 6.51 1.32
10 -8 1 7.71 1.54
10 -8 -1 10.16 1.73
10 8 1 9.09 1.66
10 8 -1 10.05 1.76
-10 -8 -1 11.37 1.66
-10 -8 1 7.20 1.40
-10 -8 1 7.86 1.27
-10 -8 -1 8.59 1.33
-10 -9 1 46.79 2.88
-10 -9 -1 43.10 2.82
10 -9 -1 42.09 3.01
-10 -9 1 47.08 3.20
-10 -9 -1 41.19 2.99
10 9 1 47.91 3.46
10 9 -1 42.96 3.29
10 -9 1 45.96 3.31
10 -9 -1 43.09 3.22
10 -10 1 5.60 1.21
10 -10 -1 5.07 1.19
10 10 1 3.98 1.13
10 10 -1 4.35 1.13
10 -10 -1 4.78 1.04
-10 -10 1 4.54 0.97
-10 -10 -1 4.86 1.03
-10 -10 -1 4.55 1.09
-10 -10 1 6.69 1.30
10 -11 1 5.85 1.19
10 -11 -1 5.13 1.11
10 11 1 6.70 1.29
10 11 -1 6.94 1.28
10 -11 -1 4.17 0.88
-10 -11 1 4.84 0.99
-10 -11 -1 4.32 0.96
-10 -11 -1 4.68 1.07
-10 -11 1 4.93 1.09
10 12 1 7.68 1.26
10 12 -1 8.57 1.34
10 -12 -1 8.26 1.10
-10 -12 -1 7.60 1.12
-10 -12 1 8.98 1.17
-10 -12 -1 7.41 1.21
-10 -12 1 8.04 1.25
-10 -13 -1 5.28 0.89
-10 -13 1 4.94 0.86
-10 -13 -1 4.96 0.95
-10 -13 1 4.80 0.94
10 13 1 3.85 0.83
10 13 -1 6.29 1.06
-10 -14 -1 6.04 0.80
-10 -14 1 6.28 0.82
-10 -14 -1 7.85 0.99
-10 -14 1 7.28 0.96
10 14 1 5.90 0.87
10 14 -1 6.84 0.96
10 0 -2 2.40 0.91
10 0 2 2.22 1.13
10 0 -2 1.08 0.81
10 -1 -2 89.74 4.54
10 1 -2 88.97 4.54
10 -1 2 86.01 4.85
10 -1 -2 86.85 4.76
10 1 2 92.57 5.02
10 1 -2 87.82 4.79
10 -2 -2 23.60 2.37
10 2 -2 21.55 2.28
10 -2 2 21.49 2.43
10 -2 -2 20.40 2.35
10 2 2 22.14 2.52
10 2 -2 18.97 2.23
10 -3 -2 49.02 3.70
10 -3 -2 41.13 3.08
10 3 -2 44.79 3.22
10 -3 2 41.15 3.32
10 -3 -2 40.45 3.24
10 3 2 44.45 3.49
10 3 -2 42.41 3.32
10 -4 -2 19.80 2.36
10 -4 2 19.94 2.37
10 -4 -2 20.53 2.33
10 4 2 19.86 2.37
10 4 -2 19.42 2.30
10 -4 -2 22.70 2.31
10 4 -2 18.45 2.10
10 -5 -2 10.22 1.57
10 5 2 10.71 1.75
10 5 -2 10.67 1.71
10 5 -2 12.50 1.76
10 -5 2 11.46 1.76
10 -5 -2 9.33 1.57
-10 -5 2 12.54 1.47
10 -5 -2 12.16 1.92
10 -6 -2 9.47 1.46
-10 -6 -2 10.54 1.54
10 6 -2 10.56 1.57
10 6 2 8.80 1.59
10 6 -2 10.89 1.75
10 -6 2 9.60 1.65
10 -6 -2 8.63 1.49
-10 -6 2 9.20 1.33
-10 -6 -2 8.99 1.35
10 -6 -2 9.86 1.72
10 -7 -2 44.89 3.33
-10 -7 2 47.66 2.82
-10 -7 -2 41.88 2.95
-10 -7 -2 43.63 2.86
10 -7 2 43.68 3.27
10 -7 -2 45.87 3.26
10 7 2 47.30 3.37
10 7 -2 47.16 3.33
10 7 -2 46.04 3.09
10 -8 -2 18.25 2.10
-10 -8 2 19.70 1.83
-10 -8 -2 18.30 1.97
-10 -8 -2 22.05 2.04
10 8 -2 19.69 2.05
10 8 2 18.46 2.08
10 8 -2 20.00 2.16
10 -8 2 18.31 2.05
10 -8 -2 17.88 2.02
10 9 -2 6.60 1.21
10 -9 -2 7.54 1.39
-10 -9 -2 7.25 1.32
-10 -9 2 7.81 1.39
10 9 2 7.33 1.34
10 9 -2 7.15 1.31
10 -9 2 6.11 1.24
10 -9 -2 6.19 1.26
-10 -9 2 8.01 1.20
-10 -9 -2 7.87 1.28
10 10 -2 -0.05 0.50
10 -10 -2 0.49 0.62
-10 -10 -2 0.51 0.64
-10 -10 2 0.92 0.76
10 10 2 0.37 0.58
10 10 -2 0.23 0.57
10 -10 2 0.04 0.51
10 -10 -2 0.55 0.51
-10 -10 2 0.04 0.52
-10 -10 -2 0.51 0.58
10 -11 -2 7.55 1.20
-10 -11 -2 8.80 1.25
-10 -11 2 8.97 1.35
10 11 2 7.54 1.19
10 11 -2 8.11 1.24
10 11 -2 8.52 1.17
-10 -11 2 7.67 1.08
-10 -11 -2 7.68 1.17
10 -12 -2 0.82 0.51
-10 -12 -2 0.47 0.53
-10 -12 2 1.56 0.66
10 12 2 1.70 0.59
10 12 -2 0.77 0.40
10 12 -2 0.72 0.44
-10 -12 2 1.64 0.63
-10 -12 -2 0.06 0.44
-10 -13 -2 3.10 0.67
-10 -13 2 3.82 0.70
-10 -13 -2 2.58 0.67
-10 -13 2 2.52 0.62
10 0 -3 25.87 2.49
10 0 -3 29.30 2.45
10 0 -3 27.21 2.53
10 -1 -3 0.74 0.59
10 1 -3 2.20 0.88
10 -1 -3 2.71 1.02
10 1 -3 3.83 1.19
10 1 -3 1.55 0.89
10 -1 -3 2.43 1.00
10 -1 -3 1.18 0.88
10 2 -3 11.20 1.66
10 -2 -3 11.22 1.57
10 2 -3 9.19 1.45
10 -2 -3 8.71 1.53
10 -2 -3 11.19 1.85
10 3 -3 4.87 1.25
10 3 -3 4.28 0.99
10 -3 -3 4.58 1.29
10 -3 -3 5.50 1.25
10 -3 -3 3.21 0.84
10 -4 -3 17.99 2.21
10 -4 -3 15.34 1.74
10 4 -3 16.03 1.79
10 -4 -3 18.32 2.04
10 4 -3 18.11 2.04
10 -5 -3 0.15 0.65
10 5 -3 0.96 0.65
10 -5 -3 -0.26 0.57
10 5 -3 0.69 0.82
-10 -5 3 1.02 0.60
10 -5 -3 -0.35 0.84
10 -6 -3 0.26 0.71
10 6 -3 0.07 0.67
10 6 -3 0.31 0.60
10 -6 -3 0.36 0.58
-10 -6 3 0.52 0.58
10 -6 -3 -0.05 0.77
10 -7 -3 1.96 0.85
-10 -7 3 3.05 0.94
10 7 -3 3.89 0.96
10 -8 -3 1.06 0.70
-10 -8 3 1.19 0.59
10 8 -3 0.65 0.58
-10 -8 -3 0.45 0.47
-10 -9 3 11.21 1.29
10 -9 -3 8.47 1.32
-10 -9 -3 9.00 1.22
10 9 -3 11.78 1.44
-10 -9 3 10.93 1.52
10 -10 -3 0.75 0.57
-10 -10 3 2.02 0.64
10 10 -3 0.87 0.54
-10 -10 -3 1.07 0.54
-10 -10 3 1.17 0.52
10 -11 -3 2.59 0.71
-10 -11 3 3.02 0.67
10 11 -3 2.80 0.66
-10 -11 -3 2.93 0.68
-10 -11 3 3.89 0.80
-10 -12 3 3.47 0.75
-10 -12 3 3.37 0.60
10 -12 -3 2.47 0.63
10 0 -4 7.46 1.34
10 0 -4 10.11 1.53
10 0 -4 9.69 1.45
10 -1 -4 8.82 1.41
10 1 -4 8.07 1.37
10 1 -4 8.52 1.39
10 -1 -4 9.98 1.47
10 -1 -4 9.00 1.43
10 1 -4 9.12 1.44
10 -2 -4 9.26 1.47
10 2 -4 9.88 1.49
10 -2 -4 10.31 1.53
10 2 -4 9.39 1.50
10 -2 -4 10.00 1.45
10 2 -4 9.22 1.39
10 -3 -4 2.50 0.87
10 3 -4 6.25 1.22
10 -3 -4 4.38 1.10
10 3 -4 3.82 1.03
10 -4 -4 11.08 1.49
10 -4 -4 12.26 1.62
10 4 -4 12.24 1.54
10 4 -4 13.09 1.58
10 5 -4 9.30 1.29
10 -5 -4 10.35 1.41
10 -5 -4 10.09 1.48
10 5 -4 11.52 1.50
10 6 -4 10.58 1.28
-10 -6 4 9.18 1.04
10 6 -4 11.32 1.42
10 -6 -4 10.21 1.45
10 -7 -4 0.60 0.60
10 7 -4 0.53 0.50
-10 -7 4 0.65 0.47
10 -8 -4 1.16 0.65
-10 -8 4 1.21 0.47
10 8 -4 1.68 0.67
-10 -9 4 5.29 0.92
10 -9 -4 5.15 0.94
-10 -9 4 5.91 0.79
10 9 -4 5.51 0.89
-10 -10 4 2.23 0.56
10 -10 -4 1.98 0.56
10 10 -4 2.05 0.54
10 0 -5 16.61 1.41
10 0 -5 17.17 1.57
10 0 -5 18.21 1.65
10 -1 -5 2.15 0.57
10 -1 -5 2.83 0.75
10 1 -5 2.96 0.74
10 -1 -5 2.08 0.74
10 1 -5 2.21 0.66
10 -2 -5 2.94 0.71
10 -2 -5 3.25 0.76
10 -3 -5 0.40 0.44
10 -3 -5 -0.22 0.56
10 3 -5 -0.04 0.50
10 -4 -5 1.24 0.46
10 4 -5 2.55 0.66
10 -5 -5 16.53 1.35
10 5 -5 17.65 1.47
-10 5 -5 13.51 1.17
-10 -5 -5 16.56 1.26
10 6 -5 0.44 0.45
11 0 0 0.02 0.85
11 -1 0 5.85 1.45
11 1 0 9.82 1.74
11 -2 0 6.37 1.30
11 -2 0 7.45 1.62
11 2 0 4.61 1.31
11 -3 0 32.82 2.99
11 3 0 34.37 3.11
11 -3 0 35.95 2.81
-11 -4 0 60.81 3.32
11 -4 0 54.70 3.36
11 -4 0 56.62 3.82
11 4 0 58.73 3.93
11 5 0 0.37 0.76
11 -5 0 0.74 0.86
-11 -5 0 0.48 0.58
11 -5 0 -0.46 0.59
-11 -6 0 13.58 1.65
11 6 0 15.02 1.99
11 -6 0 14.77 1.97
11 -6 0 14.24 1.61
-11 -7 0 23.13 2.10
11 -7 0 22.60 2.30
11 7 0 25.39 2.49
-11 -8 0 2.85 0.75
11 8 0 2.77 0.98
-11 -8 0 2.42 0.76
11 -8 0 1.90 0.78
-11 -9 0 9.17 1.16
11 9 0 8.63 1.43
-11 -9 0 8.33 1.21
11 -9 0 9.25 1.42
-11 -10 0 6.67 0.95
11 -10 0 7.05 1.16
11 10 0 6.94 1.19
-11 -10 0 6.15 1.04
11 11 0 10.62 1.33
-11 -11 0 10.63 1.10
-11 -11 0 11.67 1.29
-11 -12 0 3.85 0.72
11 12 0 4.57 0.79
11 0 1 -0.34 0.72
11 0 -1 0.14 0.74
11 -1 1 13.10 1.94
11 -1 -1 11.64 1.85
11 1 1 10.53 1.76
11 1 -1 12.63 1.89
11 -2 -1 22.01 2.31
-11 -2 1 24.18 2.11
11 -2 1 22.66 2.49
11 -2 -1 23.32 2.51
11 2 1 24.60 2.59
11 2 -1 24.40 2.58
11 -3 1 14.15 1.98
11 -3 -1 13.94 1.94
11 3 1 13.60 1.95
11 3 -1 8.72 1.59
-11 -3 1 13.64 1.65
11 -3 -1 13.27 1.80
11 4 1 11.63 1.81
11 4 -1 12.85 1.89
-11 -4 1 11.98 1.60
11 -4 -1 11.02 1.63
11 -4 -1 14.81 1.97
11 -4 1 11.59 1.81
11 5 1 6.02 1.40
11 5 -1 6.87 1.46
11 -5 1 4.77 1.18
11 -5 -1 6.54 1.40
-11 -5 1 5.23 1.11
11 -5 -1 4.20 1.09
-11 -6 -1 37.89 2.54
-11 -6 1 36.28 2.66
11 -6 -1 36.75 2.73
11 -6 1 36.41 2.90
11 -6 -1 38.63 2.95
11 6 1 37.52 3.01
11 6 -1 39.98 3.03
11 -7 -1 6.84 1.17
11 7 1 7.68 1.45
11 7 -1 8.07 1.44
-11 -7 -1 6.10 1.12
-11 -7 1 6.88 1.22
11 -7 1 8.10 1.41
11 -7 -1 8.47 1.46
11 -8 -1 2.95 0.88
11 8 1 2.19 0.83
11 8 -1 2.38 0.85
-11 -8 -1 3.25 0.71
-11 -8 1 1.75 0.61
11 -8 1 3.39 1.00
11 -8 -1 3.39 1.01
-11 -8 -1 1.74 0.66
-11 -8 1 2.88 0.85
-11 -9 1 12.61 1.49
-11 -9 -1 13.08 1.45
11 9 1 11.97 1.57
11 9 -1 13.44 1.63
11 -9 1 12.80 1.55
11 -9 -1 12.28 1.53
-11 -9 -1 12.38 1.30
-11 -9 1 12.11 1.24
11 -9 -1 11.38 1.33
-11 -10 -1 12.59 1.38
-11 -10 1 14.71 1.50
11 10 1 14.99 1.57
11 10 -1 16.84 1.67
11 -10 1 15.40 1.61
11 -10 -1 15.61 1.58
-11 -10 1 14.98 1.32
-11 -10 -1 15.41 1.37
11 -10 -1 14.06 1.32
-11 -11 -1 0.81 0.39
-11 -11 1 1.38 0.49
-11 -11 -1 1.65 0.58
-11 -11 1 1.73 0.63
11 11 1 0.53 0.53
11 11 -1 1.55 0.57
-11 -12 1 3.19 0.67
11 0 -2 0.30 0.54
11 0 2 -0.40 0.74
11 0 -2 -0.40 0.76
11 -1 -2 20.81 2.00
11 1 -2 19.53 1.95
11 -1 -2 22.84 2.39
11 -1 2 19.62 2.17
11 -1 -2 16.68 1.97
11 1 2 18.35 2.11
11 1 -2 17.49 2.05
11 -2 -2 15.93 1.99
11 -2 2 16.53 2.00
11 2 2 15.68 1.97
11 2 -2 16.63 1.94
11 -2 -2 17.30 1.80
11 2 -2 15.48 1.74
11 -2 -2 13.34 1.75
11 -3 -2 5.97 1.27
11 -3 -2 5.34 1.06
11 3 -2 6.76 1.24
11 3 2 3.83 1.03
11 3 -2 4.78 1.14
11 -3 2 4.63 1.14
11 -3 -2 4.97 1.20
11 -4 -2 15.01 1.86
11 -4 2 13.30 1.73
11 -4 -2 13.76 1.75
11 4 2 14.94 1.83
11 4 -2 15.37 1.68
11 -4 -2 13.89 1.56
11 4 -2 12.34 1.69
11 -5 -2 4.08 1.10
11 -5 2 3.44 0.98
11 -5 -2 2.92 0.97
11 5 2 4.32 1.04
11 5 -2 2.76 0.90
11 5 -2 3.85 0.90
11 -6 -2 3.35 0.94
-11 -6 2 3.38 0.96
11 -6 2 4.99 1.07
11 -6 -2 4.96 1.06
11 6 -2 2.88 0.85
11 6 2 4.57 1.07
11 6 -2 4.77 1.03
11 -7 -2 4.83 1.04
-11 -7 2 5.45 1.04
11 -7 2 4.10 0.92
11 -7 -2 5.54 1.04
11 7 2 4.30 0.96
11 7 -2 7.73 1.25
11 7 -2 5.81 0.97
11 8 -2 2.48 0.71
11 -8 -2 2.04 0.75
11 8 2 2.28 0.71
11 8 -2 2.53 0.76
-11 -8 -2 2.61 0.74
-11 -8 2 2.76 0.77
-11 -8 2 1.70 0.53
11 -8 2 1.53 0.62
11 -8 -2 2.44 0.73
11 -9 -2 17.18 1.62
11 9 2 17.01 1.54
11 9 -2 18.65 1.66
11 -9 -2 18.77 1.59
11 9 -2 17.26 1.40
-11 -9 2 19.17 1.43
-11 -9 2 19.17 1.73
-11 -9 -2 16.40 1.42
11 10 2 1.05 0.49
11 10 -2 1.42 0.56
-11 -10 2 1.26 0.50
-11 -10 2 0.82 0.54
11 -10 -2 0.30 0.44
-11 -11 2 15.61 1.34
11 0 -3 -0.19 0.66
11 0 -3 -0.74 0.73
11 1 -3 2.12 0.74
11 -1 -3 2.10 0.77
11 -1 -3 2.21 0.91
11 1 -3 2.48 0.89
11 -2 -3 1.64 0.69
11 2 -3 1.33 0.75
11 -2 -3 2.43 0.93
11 2 -3 0.76 0.60
11 -3 -3 1.47 0.72
11 3 -3 1.54 0.63
11 -3 -3 1.94 0.83
11 4 -3 10.94 1.36
11 -4 -3 12.49 1.46
11 -4 -3 11.18 1.50
11 5 -3 4.06 0.91
11 -5 -3 1.50 0.72
11 6 -3 5.40 0.99
11 -6 -3 4.47 0.95
11 7 -3 7.99 1.09
-11 -7 3 8.41 1.17
11 -7 -3 7.92 1.18
11 8 -3 1.14 0.49
-11 -8 3 0.77 0.50
11 -8 -3 0.02 0.43
-11 -9 3 0.64 0.46
11 -9 -3 1.43 0.52
11 0 -4 -1.01 0.56
11 0 -4 0.17 0.47
11 -1 -4 3.54 0.78
11 1 -4 4.73 0.89
11 -1 -4 4.71 0.90
11 1 -4 3.99 0.87
11 -2 -4 21.38 1.73
11 2 -4 20.34 1.70
11 -2 -4 23.19 1.86
11 2 -4 23.17 1.78
11 -3 -4 4.06 0.79
11 3 -4 3.85 0.82
11 3 -4 4.60 0.82
11 -3 -4 4.39 0.86
11 4 -4 8.50 1.08
11 -4 -4 9.35 1.17
11 4 -4 9.65 1.08
11 5 -4 1.93 0.59
11 -5 -4 1.97 0.56
11 6 -4 2.61 0.57
-11 -6 4 4.07 0.78
11 -6 -4 2.93 0.70
12 0 0 -0.77 0.51
12 0 0 0.05 0.56
12 -1 0 -0.02 0.53
12 -1 0 0.71 0.70
12 1 0 0.35 0.67
12 -2 0 8.52 1.24
12 -2 0 8.53 1.36
12 2 0 8.34 1.41
12 -3 0 21.89 2.12
12 3 0 22.28 2.17
12 -3 0 21.94 1.83
12 4 0 0.17 0.59
12 -4 0 0.67 0.66
12 -5 0 26.72 2.21
12 5 0 27.64 2.29
12 6 0 0.47 0.60
12 -6 0 -0.38 0.50
12 7 0 1.92 0.72
12 -7 0 1.23 0.64
-12 -7 0 0.93 0.47
12 8 0 1.28 0.57
12 -8 0 0.87 0.46
12 9 0 0.25 0.38
12 -9 0 0.84 0.49
12 0 1 2.23 0.87
12 0 -1 2.91 0.90
12 0 -1 4.06 0.96
12 -1 1 2.77 0.90
12 -1 -1 3.39 0.97
12 1 1 3.51 0.99
12 1 -1 3.85 0.99
12 -1 -1 3.71 0.94
12 -2 -1 4.74 1.00
12 -2 1 5.96 1.17
12 2 1 5.60 1.13
12 2 -1 4.12 1.06
12 -2 -1 6.34 1.14
12 -3 1 1.42 0.76
12 -3 -1 1.45 0.65
12 3 1 0.90 0.71
12 3 -1 1.34 0.83
12 -3 -1 2.10 0.75
12 -4 1 2.37 0.80
12 -4 -1 1.24 0.63
12 -4 -1 2.35 0.79
12 4 1 1.17 0.69
12 4 -1 2.34 0.76
12 5 1 1.52 0.61
12 5 -1 1.43 0.58
-12 -5 1 0.40 0.44
12 -5 1 1.94 0.74
12 -5 -1 0.17 0.50
12 -5 -1 0.93 0.52
12 6 1 0.42 0.51
12 6 -1 0.90 0.59
-12 -6 1 0.88 0.43
12 -6 1 0.88 0.53
12 -6 -1 0.76 0.54
12 -6 -1 1.09 0.57
-12 -7 1 8.88 1.02
12 7 1 11.84 1.34
12 7 -1 10.12 1.25
12 -7 1 10.81 1.28
12 -7 -1 9.94 1.20
12 -7 -1 9.49 1.06
12 8 1 4.53 0.80
12 8 -1 5.42 0.89
-12 -8 1 5.17 0.79
12 -8 1 3.97 0.77
12 -8 -1 3.56 0.70
12 0 -2 1.91 0.72
12 0 2 0.83 0.54
12 0 -2 1.48 0.64
12 -1 -2 4.69 0.99
12 1 -2 3.98 0.96
12 -1 2 3.13 0.77
12 -1 -2 2.86 0.74
12 1 2 2.59 0.72
12 1 -2 3.21 0.81
12 -2 -2 9.51 1.30
12 2 -2 7.63 1.21
12 -2 2 7.30 1.13
12 -2 -2 7.98 1.16
12 2 2 8.53 1.21
12 2 -2 7.42 1.09
12 3 2 9.76 1.26
12 3 -2 7.82 1.10
-12 -3 2 8.72 1.05
12 -3 -2 9.58 1.30
12 -3 2 10.18 1.29
12 -3 -2 9.12 1.19
12 4 2 2.15 0.66
12 4 -2 1.29 0.54
12 -4 2 1.22 0.54
12 -4 -2 1.67 0.59
-12 -4 2 0.93 0.47
12 -4 -2 1.76 0.64
12 5 2 6.65 0.97
12 5 -2 3.77 0.77
-12 -5 2 4.92 0.80
12 -5 2 5.04 0.92
12 -5 -2 4.57 0.82
12 -5 -2 3.83 0.80
12 6 -2 1.42 0.54
12 -6 -2 1.20 0.60
12 -6 -2 1.10 0.53
-12 -6 2 0.78 0.46
12 0 -3 0.11 0.41
12 0 -3 -0.15 0.41
12 -1 -3 0.30 0.46
12 1 -3 0.75 0.46
12 -1 -3 0.01 0.35
12 1 -3 0.42 0.46
12 -2 -3 0.73 0.51
12 2 -3 0.60 0.49
12 3 -3 4.84 0.83
12 -3 -3 3.40 0.75
12 4 -3 4.01 0.75
12 -4 -3 3.76 0.73
12 -5 -3 0.91 0.42
13 0 0 0.63 0.48
13 1 0 5.33 0.89
13 -1 0 7.64 1.06
13 2 0 -0.38 0.43
13 -2 0 0.26 0.37
13 3 0 1.35 0.52
13 -3 0 1.26 0.52
13 0 1 0.49 0.41
13 0 -1 -0.65 0.49
13 1 1 0.46 0.34
13 -1 -1 0.19 0.43
13 1 -1 -0.06 0.44
13 2 -1 0.92 0.49
13 -2 -1 1.45 0.53
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 41149
_shelx_res_file
;
TITL bv2_auto_a.res in Pna2(1)
CELL 1.54184 10.6769 17.9611 7.0266 90 90 90
ZERR 4 0.0003 0.0005 0.0002 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,+Z
SYMM 0.5-X,0.5+Y,0.5+Z
SFAC C H O
UNIT 60 64 16
EQIV $1 -0.5+X,0.5-Y,+Z
L.S. 4
PLAN 10
SIZE 0.16 0.18 0.32
TEMP 21.85
CONF
HTAB C5 O1_$1
HTAB C2 O4
MORE -1
BOND $H
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
REM
REM
REM
WGHT 0.049000 0.076800
BASF 0.52665
FVAR 1.08228
O1 3 0.813140 0.291933 0.456779 11.00000 0.11164 0.04846 =
0.10302 -0.00575 -0.00044 0.02539
O2 3 0.624602 0.339441 0.489700 11.00000 0.08188 0.03436 =
0.07316 0.00233 -0.00183 -0.00706
O3 3 0.765061 0.552949 0.541635 11.00000 0.05227 0.03867 =
0.08243 0.00432 -0.00644 -0.00794
O4 3 0.935420 0.529151 0.720901 11.00000 0.09240 0.06341 =
0.12144 0.02318 -0.04733 -0.01848
C1 1 0.727070 0.479954 0.525494 11.00000 0.05380 0.03643 =
0.05032 0.00393 0.00009 -0.00528
C2 1 0.802844 0.421789 0.501292 11.00000 0.05696 0.04825 =
0.06541 0.00188 0.00144 0.00319
AFIX 43
H2 2 0.889064 0.428993 0.497448 11.00000 -1.20000
AFIX 0
C3 1 0.752175 0.347546 0.480948 11.00000 0.08115 0.04341 =
0.05984 0.00171 -0.00116 0.00921
C4 1 0.546034 0.399579 0.509229 11.00000 0.06559 0.04207 =
0.04361 0.00453 -0.00076 -0.00995
C5 1 0.418284 0.385809 0.510501 11.00000 0.07376 0.06367 =
0.05744 0.00923 -0.00381 -0.03016
AFIX 43
H5 2 0.388194 0.337348 0.501419 11.00000 -1.20000
AFIX 0
C6 1 0.337028 0.444437 0.525290 11.00000 0.05327 0.09226 =
0.05633 0.00940 0.00051 -0.01530
AFIX 43
H6 2 0.251198 0.435621 0.526199 11.00000 -1.20000
AFIX 0
C7 1 0.381282 0.516998 0.538968 11.00000 0.05454 0.07617 =
0.05621 0.00330 0.00098 0.00647
AFIX 43
H7 2 0.325182 0.556481 0.547034 11.00000 -1.20000
AFIX 0
C8 1 0.508081 0.530372 0.540566 11.00000 0.05794 0.04678 =
0.04979 0.00142 -0.00094 0.00027
AFIX 43
H8 2 0.537523 0.578934 0.550915 11.00000 -1.20000
AFIX 0
C9 1 0.592672 0.471579 0.526769 11.00000 0.05268 0.03809 =
0.03972 0.00389 0.00009 -0.00646
C10 1 0.870006 0.573156 0.643674 11.00000 0.05748 0.05141 =
0.06596 0.00289 -0.00168 -0.01366
C11 1 0.886657 0.655929 0.642476 11.00000 0.05972 0.04974 =
0.07161 -0.00990 0.00734 -0.01167
AFIX 23
H11A 2 0.927453 0.670687 0.759912 11.00000 -1.20000
H11B 2 0.804650 0.679152 0.640128 11.00000 -1.20000
AFIX 0
C12 1 0.963672 0.685729 0.473935 11.00000 0.05253 0.03983 =
0.06256 -0.00191 -0.00345 -0.00862
C13 1 0.902386 0.668537 0.284038 11.00000 0.09133 0.07466 =
0.07332 0.01087 -0.02364 -0.01821
AFIX 137
H13A 2 0.895842 0.615580 0.268435 11.00000 -1.50000
H13B 2 0.952290 0.688895 0.183003 11.00000 -1.50000
H13C 2 0.820266 0.690261 0.280572 11.00000 -1.50000
AFIX 0
C14 1 0.974455 0.770045 0.502331 11.00000 0.10122 0.04408 =
0.11515 -0.00451 0.00603 -0.01920
AFIX 137
H14A 2 0.892192 0.791544 0.506977 11.00000 -1.50000
H14B 2 1.020427 0.791351 0.398310 11.00000 -1.50000
H14C 2 1.017503 0.780082 0.619503 11.00000 -1.50000
AFIX 0
C15 1 1.094730 0.652016 0.476527 11.00000 0.05757 0.08474 =
0.07935 -0.00324 0.00180 -0.00153
AFIX 137
H15A 2 1.134828 0.663632 0.595153 11.00000 -1.50000
H15B 2 1.142988 0.672232 0.373479 11.00000 -1.50000
H15C 2 1.088885 0.598960 0.462582 11.00000 -1.50000
AFIX 0
HKLF 4
REM bv2_auto_a.res in Pna2(1)
REM R1 = 0.0305 for 2133 Fo > 4sig(Fo) and 0.0320 for all 2249 data
REM 176 parameters refined using 1 restraints
END
WGHT 0.0490 0.0768
REM Highest difference peak 0.109, deepest hole -0.129, 1-sigma level 0.026
Q1 1 0.5724 0.4404 0.5074 11.00000 0.05 0.11
Q2 1 0.3768 0.4755 0.5206 11.00000 0.05 0.09
Q3 1 1.1019 0.5978 0.6093 11.00000 0.05 0.08
Q4 1 0.5635 0.5890 0.5705 11.00000 0.05 0.08
Q5 1 0.4268 0.3165 0.4283 11.00000 0.05 0.08
Q6 1 0.9697 0.7229 0.4767 11.00000 0.05 0.07
Q7 1 0.7725 0.3901 0.5135 11.00000 0.05 0.07
Q8 1 0.9011 0.4093 0.5233 11.00000 0.05 0.07
Q9 1 0.9148 0.6084 0.2388 11.00000 0.05 0.07
Q10 1 1.1213 0.7816 0.6900 11.00000 0.05 0.07
;
_shelx_res_checksum 77023
_shelxl_version_number .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.81314(18) 0.29193(8) 0.4568(3) 0.0877(6) Uani d 1 . .
O O2 0.62460(14) 0.33944(6) 0.4897(2) 0.0631(4) Uani d 1 . .
O O3 0.76506(11) 0.55295(6) 0.5416(2) 0.0578(4) Uani d 1 . .
O O4 0.93542(18) 0.52915(9) 0.7209(4) 0.0924(7) Uani d 1 . .
C C1 0.72707(16) 0.47995(8) 0.5255(3) 0.0468(4) Uani d 1 . .
C C2 0.80284(18) 0.42179(10) 0.5013(4) 0.0569(4) Uani d 1 . .
H H2 0.8891 0.4290 0.4974 0.068 Uiso calc 1 . .
C C3 0.7522(2) 0.34755(10) 0.4809(3) 0.0615(5) Uani d 1 . .
C C4 0.54603(17) 0.39958(9) 0.5092(3) 0.0504(4) Uani d 1 . .
C C5 0.4183(2) 0.38581(12) 0.5105(3) 0.0650(5) Uani d 1 . .
H H5 0.3882 0.3373 0.5014 0.078 Uiso calc 1 . .
C C6 0.33703(19) 0.44444(14) 0.5253(3) 0.0673(6) Uani d 1 . .
H H6 0.2512 0.4356 0.5262 0.081 Uiso calc 1 . .
C C7 0.38128(18) 0.51700(12) 0.5390(3) 0.0623(5) Uani d 1 . .
H H7 0.3252 0.5565 0.5470 0.075 Uiso calc 1 . .
C C8 0.50808(17) 0.53037(10) 0.5406(3) 0.0515(4) Uani d 1 . .
H H8 0.5375 0.5789 0.5509 0.062 Uiso calc 1 . .
C C9 0.59267(16) 0.47158(8) 0.5268(3) 0.0435(4) Uani d 1 . .
C C10 0.87001(19) 0.57316(12) 0.6437(4) 0.0583(5) Uani d 1 . .
C C11 0.8867(2) 0.65593(11) 0.6425(4) 0.0604(5) Uani d 1 . .
H H11A 0.9275 0.6707 0.7599 0.072 Uiso calc 1 . .
H H11B 0.8046 0.6792 0.6401 0.072 Uiso calc 1 . .
C C12 0.96367(16) 0.68573(9) 0.4739(3) 0.0516(4) Uani d 1 . .
C C13 0.9024(3) 0.66854(15) 0.2840(4) 0.0798(7) Uani d 1 . .
H H13A 0.8958 0.6156 0.2684 0.120 Uiso calc 1 . .
H H13B 0.9523 0.6889 0.1830 0.120 Uiso calc 1 . .
H H13C 0.8203 0.6903 0.2806 0.120 Uiso calc 1 . .
C C14 0.9745(3) 0.77005(12) 0.5023(6) 0.0868(8) Uani d 1 . .
H H14A 0.8922 0.7915 0.5070 0.130 Uiso calc 1 . .
H H14B 1.0204 0.7914 0.3983 0.130 Uiso calc 1 . .
H H14C 1.0175 0.7801 0.6195 0.130 Uiso calc 1 . .
C C15 1.0947(2) 0.65202(14) 0.4765(5) 0.0739(6) Uani d 1 . .
H H15A 1.1348 0.6636 0.5952 0.111 Uiso calc 1 . .
H H15B 1.1430 0.6722 0.3735 0.111 Uiso calc 1 . .
H H15C 1.0889 0.5990 0.4626 0.111 Uiso calc 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 0.1116(13) 0.0485(8) 0.1030(14) 0.0254(8) -0.0004(12) -0.0058(9)
O2 0.0819(9) 0.0344(6) 0.0732(10) -0.0071(5) -0.0018(9) 0.0023(7)
O3 0.0523(6) 0.0387(6) 0.0824(10) -0.0079(5) -0.0064(7) 0.0043(6)
O4 0.0924(12) 0.0634(9) 0.1214(18) -0.0185(9) -0.0473(12) 0.0232(10)
C1 0.0538(9) 0.0364(8) 0.0503(10) -0.0053(6) 0.0001(9) 0.0039(8)
C2 0.0570(9) 0.0482(9) 0.0654(12) 0.0032(7) 0.0014(10) 0.0019(10)
C3 0.0812(13) 0.0434(9) 0.0598(13) 0.0092(9) -0.0012(12) 0.0017(9)
C4 0.0656(10) 0.0421(8) 0.0436(9) -0.0100(7) -0.0008(9) 0.0045(8)
C5 0.0738(12) 0.0637(11) 0.0574(12) -0.0302(10) -0.0038(11) 0.0092(11)
C6 0.0533(10) 0.0923(15) 0.0563(12) -0.0153(10) 0.0005(11) 0.0094(13)
C7 0.0545(10) 0.0762(13) 0.0562(11) 0.0065(9) 0.0010(10) 0.0033(11)
C8 0.0579(9) 0.0468(9) 0.0498(10) 0.0003(7) -0.0009(9) 0.0014(8)
C9 0.0527(8) 0.0381(7) 0.0397(8) -0.0065(6) 0.0001(8) 0.0039(7)
C10 0.0575(10) 0.0514(10) 0.0660(12) -0.0137(9) -0.0017(10) 0.0029(10)
C11 0.0597(11) 0.0497(10) 0.0716(13) -0.0117(8) 0.0073(10) -0.0099(10)
C12 0.0525(9) 0.0398(8) 0.0626(12) -0.0086(7) -0.0034(9) -0.0019(8)
C13 0.0913(17) 0.0747(16) 0.0733(16) -0.0182(13) -0.0236(13) 0.0109(13)
C14 0.1012(16) 0.0441(10) 0.115(2) -0.0192(10) 0.0060(19) -0.0045(14)
C15 0.0576(11) 0.0847(14) 0.0793(16) -0.0015(10) 0.0018(12) -0.0032(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C3 O2 C4 . . 121.82(13) ?
C1 O3 C10 . . 122.19(15) ?
C2 C1 O3 . . 125.33(16) ?
C2 C1 C9 . . 121.53(15) ?
O3 C1 C9 . . 113.06(14) ?
C1 C2 C3 . . 120.57(18) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
O1 C3 O2 . . 117.08(19) ?
O1 C3 C2 . . 125.2(2) ?
O2 C3 C2 . . 117.71(16) ?
O2 C4 C5 . . 117.45(16) ?
O2 C4 C9 . . 121.39(16) ?
C5 C4 C9 . . 121.16(18) ?
C6 C5 C4 . . 119.15(18) ?
C6 C5 H5 . . 120.4 ?
C4 C5 H5 . . 120.4 ?
C5 C6 C7 . . 120.76(18) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
C8 C7 C6 . . 119.95(19) ?
C8 C7 H7 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C7 C8 C9 . . 120.36(17) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C4 C9 C8 . . 118.61(16) ?
C4 C9 C1 . . 116.89(15) ?
C8 C9 C1 . . 124.49(15) ?
O4 C10 O3 . . 122.75(19) ?
O4 C10 C11 . . 126.5(2) ?
O3 C10 C11 . . 110.79(18) ?
C10 C11 C12 . . 114.42(18) ?
C10 C11 H11A . . 108.7 ?
C12 C11 H11A . . 108.7 ?
C10 C11 H11B . . 108.7 ?
C12 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
C13 C12 C15 . . 109.0(2) ?
C13 C12 C14 . . 110.4(2) ?
C15 C12 C14 . . 108.79(17) ?
C13 C12 C11 . . 112.06(17) ?
C15 C12 C11 . . 110.08(19) ?
C14 C12 C11 . . 106.50(19) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 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
O1 C3 . 1.204(2) ?
O2 C3 . 1.371(3) ?
O2 C4 . 1.374(2) ?
O3 C1 . 1.3771(19) ?
O3 C10 . 1.379(2) ?
O4 C10 . 1.186(3) ?
C1 C2 . 1.332(2) ?
C1 C9 . 1.443(2) ?
C2 C3 . 1.446(3) ?
C2 H2 . 0.9300 ?
C4 C5 . 1.386(3) ?
C4 C9 . 1.391(2) ?
C5 C6 . 1.368(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.390(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.375(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.393(2) ?
C8 H8 . 0.9300 ?
C10 C11 . 1.497(3) ?
C11 C12 . 1.538(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.518(3) ?
C12 C15 . 1.525(3) ?
C12 C14 . 1.532(3) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
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
C2 H2 O4 . 0.93 2.44 2.847(3) 107
C5 H5 O1 3_455 0.93 2.48 3.405(2) 176
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
C10 O3 C1 C2 . . . . -40.0(3) ?
C10 O3 C1 C9 . . . . 143.23(18) ?
O3 C1 C2 C3 . . . . -178.33(19) ?
C9 C1 C2 C3 . . . . -1.8(3) ?
C4 O2 C3 O1 . . . . -177.4(2) ?
C4 O2 C3 C2 . . . . 2.6(3) ?
C1 C2 C3 O1 . . . . 179.2(2) ?
C1 C2 C3 O2 . . . . -0.7(3) ?
C3 O2 C4 C5 . . . . 178.0(2) ?
C3 O2 C4 C9 . . . . -1.9(3) ?
O2 C4 C5 C6 . . . . -178.5(2) ?
C9 C4 C5 C6 . . . . 1.4(3) ?
C4 C5 C6 C7 . . . . 0.0(4) ?
C5 C6 C7 C8 . . . . -1.0(4) ?
C6 C7 C8 C9 . . . . 0.6(3) ?
O2 C4 C9 C8 . . . . 178.16(18) ?
C5 C4 C9 C8 . . . . -1.7(3) ?
O2 C4 C9 C1 . . . . -0.6(3) ?
C5 C4 C9 C1 . . . . 179.5(2) ?
C7 C8 C9 C4 . . . . 0.7(3) ?
C7 C8 C9 C1 . . . . 179.4(2) ?
C2 C1 C9 C4 . . . . 2.5(3) ?
O3 C1 C9 C4 . . . . 179.41(17) ?
C2 C1 C9 C8 . . . . -176.2(2) ?
O3 C1 C9 C8 . . . . 0.7(3) ?
C1 O3 C10 O4 . . . . 1.4(4) ?
C1 O3 C10 C11 . . . . -178.15(18) ?
O4 C10 C11 C12 . . . . 91.9(3) ?
O3 C10 C11 C12 . . . . -88.6(2) ?
C10 C11 C12 C13 . . . . 61.4(2) ?
C10 C11 C12 C15 . . . . -60.0(2) ?
C10 C11 C12 C14 . . . . -177.8(2) ?