#------------------------------------------------------------------------------
#$Date: 2023-06-06 07:35:09 +0200 (Tue, 06 Jun 2023) $
#$Revision: 284387 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022747.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_2022747
loop_
_publ_author_name
'Khalilov, Ali N.'
'Khrustalev, Victor N.'
'Aleksandrova, Larissa V.'
'Akkurt, Mehmet'
'Rzayev, Rovnag M.'
'Bhattarai, Ajaya'
'Mamedov, İbrahim G'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
2,2'-[(3,5-di-tert-butyl-4-hy-droxy-phen-yl)methanedi-yl]bis-(3-hy-droxy-5,5-di-methyl-cyclo-hex-2-en-1-one).
;
_journal_coeditor_code ZN2027
_journal_issue 'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 436
_journal_page_last 440
_journal_paper_doi 10.1107/S2056989023003171
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C31 H44 O5'
_chemical_formula_moiety 'C31 H44 O5'
_chemical_formula_sum 'C31 H44 O5'
_chemical_formula_weight 496.66
_chemical_name_systematic
2,2'-[(3,5-Di-tert-butyl-4-hydroxyphenyl)methanediyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary difmap
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90
_cell_angle_beta 98.4293(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.40591(9)
_cell_length_b 10.98934(10)
_cell_length_c 20.58063(17)
_cell_measurement_reflns_used 41183
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 77.753
_cell_measurement_theta_min 3.578
_cell_volume 2775.50(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0466
_diffrn_reflns_av_unetI/netI 0.0190
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 61789
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.899
_diffrn_reflns_theta_min 3.602
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.625
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.362
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.189
_exptl_crystal_description prism
_exptl_crystal_F_000 1080
_exptl_crystal_size_max 0.33
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.18
_refine_diff_density_max 0.267
_refine_diff_density_min -0.264
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.031
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 347
_refine_ls_number_reflns 5870
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.031
_refine_ls_R_factor_all 0.0402
_refine_ls_R_factor_gt 0.0386
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.9674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1029
_refine_ls_wR_factor_ref 0.1043
_reflns_number_gt 5540
_reflns_number_total 5870
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zn2027sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2022747.cif.'
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2022747
_cod_database_fobs_code 2022747
_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 0.820
_shelx_estimated_absorpt_t_max 0.896
_shelx_hkl_file
;
0 0 -1 0.22 0.07
0 0 -1 0.02 0.07
0 0 -2 5112.79 164.53
0 0 -3 0.09 0.17
0 0 3 0.09 0.10
0 0 -3 0.10 0.21
0 0 -4 62.22 2.36
0 0 -4 59.76 2.40
0 0 -5 0.28 0.30
0 0 -5 0.55 0.45
0 0 -6 633.06 21.07
0 0 -6 639.77 21.17
0 0 -7 0.72 0.33
0 0 -7 0.57 0.40
0 0 -8 1718.83 56.18
0 0 -8 1724.08 56.29
0 0 -9 -0.14 0.38
0 0 -9 -0.16 0.47
0 0 -10 1643.12 53.93
0 0 -10 1645.34 54.11
0 0 -11 0.30 0.40
0 0 11 -0.10 0.48
0 0 -11 0.48 0.56
0 0 -12 12.72 1.19
0 0 12 11.88 1.14
0 0 -12 13.65 1.35
0 0 13 1.04 0.55
0 0 -13 0.25 0.60
0 0 -13 0.59 0.50
0 0 13 0.54 0.53
0 0 -14 131.70 5.69
0 0 -14 123.07 4.76
0 0 -14 132.81 4.80
0 0 14 133.87 4.84
0 0 -14 124.53 4.82
0 0 -14 127.35 5.80
0 0 14 125.57 5.42
0 0 15 0.21 0.57
0 0 -15 0.68 0.67
0 0 -15 0.49 0.63
0 0 -15 0.41 0.48
0 0 -15 0.24 0.44
0 0 -15 0.38 0.60
0 0 15 0.12 0.45
0 0 15 0.99 0.43
0 0 -16 28.58 2.25
0 0 -16 26.79 1.53
0 0 -16 25.74 1.46
0 0 -16 24.78 2.12
0 0 16 28.84 1.56
0 0 -16 27.50 1.60
0 0 17 0.72 0.58
0 0 -17 -0.30 0.60
0 0 17 -0.04 0.48
0 0 -17 0.44 0.75
0 0 -17 -0.19 0.53
0 0 -17 0.27 0.82
0 0 -18 0.32 0.67
0 0 -18 0.59 0.55
0 0 18 -0.34 0.54
0 0 18 0.40 0.65
0 0 19 0.86 0.87
0 0 19 -0.07 0.54
0 0 -19 0.43 0.66
0 0 19 0.27 0.64
0 0 -19 -0.10 0.54
0 0 -20 117.31 4.37
0 0 -20 121.76 4.50
0 0 20 129.22 4.53
0 0 21 0.20 0.52
0 0 -21 0.24 0.49
0 0 22 13.04 0.97
0 0 23 -0.07 0.42
0 0 23 -0.12 0.38
0 0 24 5.15 0.52
0 0 -24 5.32 0.65
0 0 -25 -0.31 0.35
0 0 25 0.13 0.25
0 0 -25 -0.05 0.23
0 1 0 25.46 0.61
0 -1 0 0.19 0.10
0 -1 -1 734.69 23.83
0 -1 -2 710.35 24.08
0 1 -2 754.01 24.08
0 1 -2 745.97 24.02
0 -1 -2 743.34 24.05
0 1 -3 6.15 0.55
0 1 -3 5.35 0.45
0 1 -4 2132.18 69.64
0 -1 -4 2094.98 69.64
0 1 -4 2208.31 69.54
0 1 -5 551.63 18.60
0 1 -5 562.89 18.49
0 -1 5 556.84 18.29
0 1 -6 13.62 0.96
0 -1 6 12.90 0.83
0 -1 -6 11.62 0.91
0 1 -7 34.46 1.98
0 -1 -7 33.66 1.90
0 1 -7 37.02 1.84
0 -1 7 35.91 1.55
0 -1 -7 35.76 1.83
0 1 -7 35.79 1.73
0 1 -8 474.65 15.96
0 -1 -8 453.08 16.11
0 -1 -8 474.99 15.98
0 -1 8 470.55 15.48
0 1 -8 460.36 15.80
0 1 -9 0.51 0.46
0 -1 -9 0.24 0.56
0 1 -9 0.04 0.37
0 -1 9 0.49 0.40
0 -1 -9 1.10 0.48
0 -1 -10 3.34 0.77
0 1 -10 3.25 0.68
0 -1 10 3.32 0.56
0 1 -10 2.70 0.54
0 -1 -10 3.13 0.64
0 -1 -11 21.09 1.75
0 1 -11 26.26 1.76
0 -1 11 21.86 1.36
0 1 -11 23.36 1.57
0 -1 -11 24.84 1.73
0 1 -12 20.69 1.64
0 -1 12 17.24 1.25
0 -1 -12 20.18 1.73
0 1 12 19.38 1.59
0 -1 -12 20.89 1.65
0 1 -12 21.43 1.51
0 -1 13 0.87 0.48
0 1 -13 1.67 0.54
0 -1 -13 0.32 0.56
0 1 13 1.08 0.70
0 1 -13 0.99 0.41
0 1 13 1.84 0.55
0 1 -13 1.66 0.66
0 -1 -13 1.34 0.76
0 1 13 1.33 0.53
0 -1 -13 1.51 0.59
0 1 -14 0.50 0.51
0 1 14 0.39 0.66
0 -1 -14 0.70 0.67
0 1 -14 0.37 0.43
0 1 -14 0.21 0.60
0 -1 -14 0.76 0.61
0 1 -14 0.55 0.41
0 -1 -14 0.31 0.45
0 -1 14 1.42 0.56
0 1 14 0.34 0.47
0 -1 -14 0.57 0.45
0 1 -14 0.77 0.55
0 -1 -14 0.58 0.71
0 1 14 1.00 0.58
0 1 14 0.40 0.38
0 -1 -15 59.07 3.59
0 1 -15 63.52 3.42
0 1 -15 65.85 2.79
0 -1 -15 65.00 2.83
0 1 -15 63.94 2.81
0 1 -15 63.40 2.72
0 -1 -15 61.63 2.73
0 1 15 94.13 3.63
0 -1 15 92.30 3.50
0 -1 -15 65.33 2.77
0 1 15 60.34 3.47
0 1 -15 65.26 3.63
0 -1 -15 64.51 3.75
0 1 15 106.89 3.78
0 1 15 66.00 2.78
0 -1 -16 206.64 9.42
0 1 -16 195.56 9.10
0 1 -16 240.03 8.49
0 -1 -16 239.90 8.52
0 1 -16 233.54 8.39
0 -1 -16 232.52 8.43
0 1 16 328.00 9.54
0 -1 -16 244.34 8.47
0 1 16 226.92 9.42
0 1 -16 235.43 9.58
0 -1 -16 245.17 9.81
0 1 16 241.59 8.48
0 -1 -17 0.30 0.83
0 1 -17 1.72 0.64
0 -1 -17 2.27 0.83
0 1 -17 1.62 0.56
0 -1 -17 1.45 0.63
0 1 17 2.17 0.72
0 -1 17 1.41 0.67
0 -1 -17 1.31 0.57
0 -1 -17 1.07 0.69
0 1 17 2.09 0.56
0 -1 -18 38.00 1.86
0 1 -18 32.84 1.75
0 -1 -18 36.64 1.98
0 1 18 40.37 1.90
0 -1 -18 27.07 2.41
0 1 18 45.45 2.53
0 1 -18 39.51 1.92
0 -1 -19 53.48 2.51
0 1 -19 54.77 3.86
0 -1 19 47.73 3.59
0 1 19 53.27 3.71
0 -1 -19 45.60 3.73
0 1 -19 51.40 2.38
0 1 19 56.78 2.42
0 1 19 60.78 3.03
0 1 -19 49.17 2.26
0 -1 -19 50.78 2.34
0 1 -20 32.65 1.75
0 1 20 35.62 1.76
0 -1 20 31.64 1.63
0 1 20 38.63 2.32
0 -1 -20 33.83 1.70
0 -1 -21 21.66 1.27
0 1 -21 21.83 1.34
0 1 21 24.98 1.36
0 -1 21 21.71 1.20
0 1 22 141.14 4.78
0 -1 -22 123.79 4.63
0 1 -22 127.51 4.66
0 1 -22 140.77 4.78
0 -1 22 117.15 4.78
0 1 -23 3.39 0.55
0 1 -23 3.56 0.58
0 1 23 2.45 0.47
0 -1 23 2.57 0.48
0 1 23 2.98 0.51
0 1 -24 0.47 0.39
0 1 24 0.36 0.28
0 -1 24 -0.02 0.27
0 1 -24 0.16 0.45
0 -1 24 0.78 0.39
0 1 -25 15.27 0.79
0 -1 25 17.52 0.84
0 1 -25 17.90 0.83
0 1 -25 19.52 0.88
0 1 -25 15.77 0.77
0 2 0 629.86 21.57
0 -2 0 683.24 21.51
0 2 1 87.89 3.27
0 -2 1 91.38 3.11
0 -2 -1 87.08 3.17
0 2 -1 81.63 3.22
0 2 -2 563.07 17.96
0 -2 -2 521.38 18.32
0 -2 -3 65.75 2.67
0 2 -3 67.25 2.63
0 -2 -3 58.33 2.53
0 -2 -4 23.10 1.42
0 2 -4 25.17 1.38
0 -2 -4 23.52 1.30
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0 -2 -5 8.50 0.99
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0 2 -8 94.98 3.86
0 2 -8 99.79 4.32
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0 -2 -8 94.37 3.94
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0 -2 -9 935.12 32.16
0 2 -9 1005.81 31.89
0 -2 9 934.28 31.06
0 -2 9 990.09 31.52
0 2 -9 946.79 31.60
0 -2 -9 977.34 32.00
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0 -2 10 1019.85 32.86
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0 -2 -11 5.20 1.01
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0 -2 -12 7.06 1.14
0 -2 -12 7.04 1.08
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0 -2 -13 62.87 2.74
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0 2 14 191.71 6.91
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0 2 -18 153.70 5.53
0 -2 -18 155.85 5.56
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0 -2 -19 15.69 1.15
0 -2 -19 16.95 1.33
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0 -2 -19 15.49 2.17
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0 2 19 16.27 1.49
0 2 -19 16.11 1.17
0 -2 -19 13.00 1.56
0 2 -20 0.76 0.61
0 -2 -20 -0.43 0.84
0 -2 -20 0.38 0.57
0 -2 20 -0.11 0.56
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0 2 23 9.83 0.79
0 2 -23 14.65 0.94
0 -2 -23 12.87 0.92
0 2 -24 1.39 0.41
0 2 -24 1.24 0.39
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0 -2 -24 0.89 0.43
0 2 -24 1.35 0.44
0 2 -25 20.43 0.84
0 2 -25 19.07 0.83
0 2 -25 17.96 0.77
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0 -3 0 0.47 0.30
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0 3 -1 180.01 6.78
0 -3 1 197.31 6.64
0 -3 -1 196.19 6.72
0 3 -2 101.42 3.51
0 3 2 101.75 3.95
0 -3 -2 105.76 3.89
0 -3 -3 1306.12 43.30
0 3 3 1308.58 43.18
0 -3 -3 1347.55 43.19
0 3 -4 1269.97 40.32
0 -3 -4 1198.07 40.33
0 -3 -4 1212.78 40.21
0 -3 -5 826.56 27.85
0 3 -5 863.37 27.83
0 -3 -5 816.68 27.72
0 -3 -6 30.12 1.99
0 -3 -6 29.73 1.77
0 -3 -7 306.17 11.25
0 3 -7 315.12 11.22
0 3 -8 3.27 0.88
0 -3 8 1.36 0.64
0 3 -9 49.09 2.88
0 -3 9 48.64 2.47
0 3 -10 3.97 1.10
0 -3 -10 5.32 0.93
0 -3 10 4.49 0.79
0 3 -10 4.49 0.62
0 3 -11 11.49 1.54
0 -3 -11 11.88 1.46
0 3 -11 12.51 1.01
0 -3 11 10.48 1.07
0 -3 -11 9.23 1.23
0 -3 -12 775.67 27.58
0 3 -12 845.97 27.55
0 -3 12 831.18 27.56
0 -3 -12 824.98 28.83
0 3 -12 801.58 28.03
0 3 12 785.60 27.61
0 -3 -12 813.53 29.08
0 -3 -13 -0.11 0.72
0 -3 -13 0.52 0.34
0 -3 -13 0.94 0.42
0 -3 -13 1.18 0.65
0 3 -13 0.17 0.42
0 3 13 0.65 0.35
0 -3 13 0.49 0.40
0 3 13 1.17 0.56
0 -3 -13 0.10 0.72
0 3 13 0.88 0.88
0 3 13 0.53 0.51
0 3 13 0.49 0.51
0 3 14 50.27 2.32
0 -3 -14 48.93 2.27
0 -3 -14 46.82 2.16
0 -3 -14 49.49 2.32
0 3 14 51.30 2.19
0 -3 14 51.88 2.26
0 3 -14 50.78 2.22
0 -3 -14 49.92 3.23
0 -3 -14 49.24 3.32
0 3 14 49.66 3.26
0 3 14 53.71 2.80
0 3 15 60.98 2.74
0 -3 15 70.73 2.86
0 3 -15 68.15 2.83
0 -3 -15 62.95 2.74
0 -3 -15 67.64 2.94
0 -3 -15 69.86 2.90
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10 -2 1 50.91 2.25
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10 -2 1 53.96 2.24
10 -2 1 50.72 2.37
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10 -2 1 48.15 2.19
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10 -2 1 49.69 2.62
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10 3 -3 598.59 19.31
10 3 -3 617.36 19.78
10 -3 -3 543.55 19.30
10 3 -3 519.07 19.25
10 3 -3 602.92 19.35
10 3 -3 603.97 19.85
10 3 -3 612.53 19.72
10 3 -3 600.97 19.34
10 -3 -3 535.51 19.13
10 -3 -3 570.05 19.26
10 3 -3 508.45 19.19
10 3 -3 587.48 19.36
10 3 -3 583.13 19.63
10 -3 -3 582.41 19.18
10 -3 -3 614.81 19.62
10 3 -3 570.43 19.54
10 3 -3 610.87 19.36
10 -3 -3 556.78 19.21
10 -3 -3 553.75 19.01
10 -3 -3 576.18 19.41
10 -3 -3 592.04 19.51
10 3 -3 601.73 19.19
10 -3 -2 16.16 1.23
10 3 -2 11.75 1.20
10 3 -2 12.51 1.00
10 -3 -2 17.47 1.41
10 3 -2 14.05 1.26
10 3 -2 15.09 1.19
10 -3 -2 19.09 1.98
10 3 -2 12.74 1.10
10 3 -2 14.64 1.14
10 3 -2 13.91 1.34
10 -3 -2 22.87 1.40
10 -3 -2 21.46 1.25
10 -3 -2 21.96 1.40
10 3 -2 14.30 1.18
10 -3 -2 22.54 1.46
10 3 -2 15.14 1.30
10 -3 -2 19.26 1.29
10 3 -2 14.41 1.21
10 -3 -2 17.42 1.41
10 3 -2 13.47 1.17
10 3 -2 15.14 1.40
10 3 -2 13.52 1.29
10 3 -2 15.60 1.33
10 -3 -2 16.49 1.22
10 -3 -2 18.15 1.14
10 3 -2 12.41 1.08
10 -3 -2 16.49 1.83
10 3 -2 12.48 1.32
10 -3 -2 19.13 1.16
10 -3 -2 18.96 1.38
10 3 -2 12.96 1.16
10 3 -2 13.50 1.36
10 -3 -2 19.41 1.18
10 -3 -2 16.50 1.27
10 -3 -2 24.17 1.44
10 -3 -2 18.39 1.34
10 3 -2 14.63 1.31
10 3 -2 13.84 1.10
10 -3 -1 94.63 4.17
10 3 -1 97.27 3.67
10 3 -1 99.80 4.13
10 -3 -1 92.86 3.74
10 3 -1 102.92 3.67
10 3 -1 103.69 3.86
10 -3 -1 91.50 3.67
10 3 -1 104.41 3.71
10 3 -1 99.53 3.83
10 -3 -1 91.94 3.76
10 -3 -1 94.77 3.86
10 -3 -1 95.15 3.67
10 3 -1 102.14 3.70
10 -3 -1 98.76 4.01
10 3 -1 100.26 4.15
10 -3 -1 93.19 3.83
10 -3 -1 86.98 3.64
10 3 -1 97.04 3.73
10 -3 -1 88.80 3.71
10 3 -1 92.91 3.80
10 3 -1 103.54 3.89
10 -3 -1 87.14 3.53
10 -3 -1 90.69 3.58
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10 -3 -1 95.82 3.89
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10 -3 -1 96.92 3.64
10 -3 -1 94.15 3.97
10 3 -1 91.06 3.94
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10 -3 -1 92.20 3.88
10 3 -1 95.69 3.93
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10 -3 -1 94.93 3.82
10 -3 -1 97.27 3.88
10 -3 -1 78.13 3.61
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10 -3 0 48.85 2.26
10 -3 0 52.77 2.76
10 3 0 53.42 2.33
10 3 0 51.77 2.68
10 -3 0 49.76 2.32
10 3 0 54.00 2.32
10 -3 0 51.72 2.32
10 3 0 53.41 2.28
10 3 0 50.98 2.48
10 -3 0 46.87 2.33
10 -3 0 51.00 2.48
10 -3 0 50.83 2.31
10 3 0 54.80 2.33
10 3 0 60.40 2.62
10 -3 0 55.08 2.47
10 -3 0 51.58 2.33
10 3 0 49.70 2.34
10 -3 0 49.40 2.39
10 3 0 53.47 2.49
10 3 0 53.31 2.53
10 3 0 63.44 2.81
10 3 0 53.26 2.75
10 3 0 52.94 2.23
10 3 0 48.64 2.39
10 3 0 54.85 2.55
10 -3 0 53.64 2.56
10 3 0 57.87 2.62
10 -3 0 58.24 2.68
10 3 0 54.93 2.54
10 3 0 48.54 2.52
10 -3 0 47.02 2.43
10 3 0 56.71 2.58
10 3 0 52.31 2.24
10 3 0 54.59 2.74
10 3 0 48.17 2.51
10 -3 0 52.81 2.44
10 -3 0 56.89 2.77
10 -3 0 52.86 2.48
10 -3 0 42.00 2.24
10 -3 0 45.76 3.16
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10 3 0 53.99 2.36
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10 -3 1 4.97 0.82
10 3 1 5.68 0.70
10 -3 1 3.98 0.73
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10 3 1 4.79 0.76
10 -3 1 4.49 0.64
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10 3 1 5.42 1.11
10 3 1 5.11 0.79
10 3 1 6.63 0.74
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10 -3 2 239.79 9.01
10 -3 2 260.00 9.73
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10 -3 2 259.90 9.07
10 3 2 264.55 9.08
10 -3 2 252.57 9.06
10 -3 2 240.90 9.03
10 -3 2 267.21 9.10
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10 3 2 243.54 9.28
10 -3 2 260.33 9.11
10 -3 2 288.62 9.13
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10 -3 2 243.85 8.98
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10 3 2 271.20 9.24
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10 -3 2 254.13 9.29
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10 -3 2 256.57 9.20
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10 -3 2 240.84 9.22
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10 -3 4 23.81 1.33
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10 -3 4 25.16 1.59
10 -3 4 21.37 1.29
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10 -3 4 27.94 2.24
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13 -5 -1 51.15 2.27
13 -5 -1 56.44 2.35
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13 -5 -1 54.80 2.30
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13 -5 1 138.98 5.12
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13 -5 1 146.76 5.02
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13 -5 2 75.92 3.18
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13 -5 2 83.36 3.11
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13 -5 3 6.65 0.74
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13 5 4 40.26 1.48
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13 -5 4 38.50 1.44
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13 -5 4 33.38 1.44
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13 5 5 50.84 1.80
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13 -5 5 52.61 1.94
13 5 5 70.38 1.88
13 -5 5 44.72 1.85
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13 -5 6 3.11 0.41
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13 -6 -4 50.12 2.03
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13 -6 -4 54.14 2.11
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14 -1 3 0.50 0.39
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14 -1 4 12.98 1.59
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14 4 -10 101.22 3.68
14 -4 -9 6.28 0.55
14 4 -9 6.00 0.56
14 4 -9 3.40 0.34
14 -4 -9 6.01 0.49
14 4 -9 4.57 0.52
14 4 -9 4.37 0.49
14 -4 -9 6.75 0.67
14 4 -9 4.38 0.55
14 -4 -9 6.83 0.65
14 -4 -9 6.78 0.55
14 4 -8 3.42 0.49
14 4 -8 3.67 0.50
14 -4 -8 4.03 0.63
14 4 -8 3.50 0.35
14 -4 -8 3.40 0.47
14 4 -8 4.21 0.52
14 -4 -8 4.32 0.47
14 -4 -8 4.30 0.54
14 -4 -8 4.00 0.61
14 4 -7 3.53 0.53
14 4 -7 3.22 0.52
14 -4 -7 2.62 0.61
14 -4 -7 3.45 0.51
14 -4 -7 3.86 0.48
14 4 -7 2.36 0.33
14 4 -7 3.09 0.47
14 -4 -6 1.02 0.41
14 4 -6 1.19 0.42
14 -4 -6 1.37 0.58
14 4 -6 0.76 0.39
14 -4 -5 15.22 0.97
14 4 -5 16.40 0.95
14 -4 -5 18.97 0.99
14 -4 -5 16.20 0.96
14 4 -5 17.32 1.05
14 4 -5 16.29 1.01
14 4 -4 1.68 0.47
14 4 -4 1.97 0.46
14 4 -4 1.90 0.46
14 4 -4 2.00 0.48
14 -4 -4 1.20 0.47
14 4 -4 3.19 1.04
14 4 -3 7.25 1.01
14 4 -3 6.01 0.68
14 4 -3 6.45 0.69
14 4 -3 7.87 0.71
14 4 -3 7.46 0.70
14 -4 -3 8.76 0.67
14 4 -3 7.10 0.68
14 -4 -3 9.80 0.73
14 4 -2 54.75 2.37
14 4 -2 50.95 2.32
14 -4 -2 58.77 2.25
14 4 -2 60.63 2.43
14 -4 -2 59.37 2.25
14 4 -2 55.41 2.32
14 4 -1 6.84 0.68
14 -4 -1 7.72 0.60
14 -4 -1 6.64 0.61
14 4 0 0.42 0.36
14 4 0 0.19 0.42
14 4 0 -0.70 0.78
14 -4 0 0.22 0.40
14 -4 0 0.20 0.35
14 -4 1 92.48 3.38
14 4 1 90.95 3.42
14 4 2 1.96 0.75
14 -4 2 2.17 0.41
14 -4 2 2.15 0.41
14 4 2 1.67 0.39
14 4 3 0.91 0.80
14 4 3 0.25 0.35
14 -4 3 0.20 0.28
14 -4 3 0.40 0.30
14 -4 4 -0.08 0.25
14 4 4 -0.20 0.39
14 -5 -10 64.90 2.30
14 5 -10 62.98 2.34
14 5 -9 112.19 3.88
14 -5 -9 107.39 3.77
14 -5 -9 109.13 3.81
14 5 -9 114.35 3.87
14 -5 -9 107.24 3.76
14 5 -8 46.28 1.98
14 -5 -8 55.24 1.92
14 5 -8 44.08 1.95
14 -5 -8 53.45 1.92
14 -5 -7 187.03 6.09
14 -5 -7 183.99 6.10
14 -5 -6 1.53 0.44
14 -5 -6 2.10 0.39
14 -5 -6 1.59 0.37
14 5 -6 1.36 0.39
14 -5 -5 20.46 1.01
14 5 -5 20.95 1.09
14 5 -5 22.85 1.15
14 5 -5 21.19 1.09
14 -5 -4 11.91 0.73
14 5 -4 13.03 0.84
14 5 -4 13.70 0.82
14 5 -4 12.56 0.77
14 5 -4 14.03 0.85
14 5 -3 25.74 1.25
14 5 -3 24.70 1.21
14 -5 -3 22.70 1.19
14 5 -3 26.72 1.31
14 -5 -3 24.83 1.16
14 -5 -3 26.40 1.19
14 5 -3 29.19 1.34
14 -5 -2 7.83 0.57
14 -5 -2 7.46 0.61
14 -5 -2 7.20 0.60
14 5 -1 28.74 1.41
14 -5 -1 30.40 1.29
14 5 0 114.47 2.66
14 5 0 99.53 2.68
14 5 1 9.67 0.74
14 5 1 8.37 0.58
14 -5 2 17.95 1.05
14 -5 2 27.19 1.15
14 -5 3 7.39 0.49
14 -5 3 6.83 0.49
14 6 -7 61.17 2.40
14 6 -7 64.87 2.43
14 -6 -6 13.44 0.64
14 6 -6 11.60 0.66
14 6 -6 11.78 0.67
14 -6 -5 16.78 0.75
14 6 -5 14.29 0.77
14 6 -5 14.39 0.78
14 -6 -4 24.02 1.01
14 6 -4 23.00 1.02
14 6 -4 25.54 1.12
14 6 -3 1.20 0.28
14 6 -3 1.06 0.27
14 -6 -3 1.59 0.25
14 6 -2 2.91 0.35
14 -6 -2 2.01 0.31
14 -6 -2 1.98 0.30
14 -6 -1 16.20 0.71
14 -6 -1 13.30 0.71
14 -6 0 43.05 1.86
14 6 0 62.97 1.95
15 0 -11 0.05 0.33
15 0 -10 3.79 0.47
15 0 -10 3.52 0.47
15 0 -9 -0.12 0.46
15 0 -9 0.41 0.47
15 0 -8 56.64 2.04
15 0 -8 58.70 2.09
15 0 -7 -0.26 0.57
15 0 -7 -0.15 0.33
15 0 -6 49.57 2.04
15 0 -5 0.02 0.33
15 1 -11 -0.01 0.17
15 -1 -10 50.43 1.71
15 -1 -10 37.71 1.68
15 1 -10 41.74 1.71
15 -1 -10 48.57 1.69
15 -1 -9 36.04 1.37
15 -1 -9 35.08 1.35
15 1 -9 35.56 1.36
15 -1 -8 0.13 0.26
15 1 -8 0.35 0.28
15 -1 -8 0.01 0.48
15 1 -8 0.86 0.51
15 -1 -7 16.95 0.98
15 1 -7 18.73 1.01
15 -1 -7 22.45 1.06
15 1 -7 22.45 1.03
15 -1 -6 37.11 1.58
15 1 -6 35.33 1.57
15 -1 -5 7.35 0.61
15 1 -5 6.53 0.60
15 -2 -10 29.46 1.17
15 2 -9 10.56 0.60
15 2 -9 9.66 0.58
15 2 -8 0.26 0.24
15 2 -8 0.20 0.23
15 -2 -8 0.69 0.44
15 2 -7 10.25 0.67
15 -2 -7 10.90 0.66
15 2 -7 11.62 0.68
15 2 -6 0.02 0.28
15 2 -6 0.05 0.25
15 -2 -6 0.18 0.47
15 -2 -5 2.76 0.51
15 2 -5 1.20 0.34
15 2 -4 2.78 0.42
15 -3 -8 35.90 1.28
15 -3 -8 34.35 1.30
15 -3 -7 3.37 0.34
15 -3 -7 4.05 0.46
15 -3 -6 61.27 2.16
15 -3 -6 60.80 2.14
15 -3 -5 -0.10 0.30
15 -3 -5 0.31 0.26
15 -3 -4 0.14 0.30
15 -4 -5 10.21 0.53
0 0 0 0.00 0.00
TITL 22SAI_R128_gaus in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 12.405911 10.989338 20.580628 90.0000 98.4293 90.0000
ZERR 4.00 0.000088 0.000098 0.000173 0.0000 0.0007 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H O
UNIT 124.00 176.00 20.00
REM CrysAlisPro recorded range (K): Min=99.8; max=100.1; aver:100.0
TEMP -173
SIZE 0.18 0.21 0.33
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 53926
_shelx_res_file
;
TITL Sample14 in P2(1)/c
CELL 1.54184 12.40591 10.98934 20.58063 90.0000 98.4293 90.0000
ZERR 4.00 0.00009 0.00010 0.00017 0.0000 0.0007 0.0000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H O
UNIT 124 176 20
TEMP -173.0
SIZE 0.18 0.21 0.33
L.S. 12
BOND $H
ACTA
CONF
HTAB
WGHT 0.058100 0.967400
FVAR 0.43058
O1 3 0.673519 0.680920 0.795806 11.00000 0.02057 0.02694 =
0.01977 -0.00483 0.00488 -0.00591
H1O 2 0.715119 0.670579 0.762090 11.00000 0.04554
O2 3 0.390032 0.485058 0.658277 11.00000 0.01826 0.03673 =
0.02309 -0.00028 -0.00080 -0.00521
O3 3 0.477914 0.571423 0.559735 11.00000 0.01604 0.02962 =
0.01833 -0.00083 -0.00172 -0.00293
H3O 2 0.453208 0.535634 0.596918 11.00000 0.04868
O4 3 0.790217 0.693055 0.699703 11.00000 0.01830 0.02421 =
0.01541 -0.00141 0.00047 -0.00397
O5 3 0.995818 0.266949 0.813859 11.00000 0.01786 0.03353 =
0.01683 0.00439 0.00208 0.00848
H5O 2 1.046353 0.257151 0.790730 11.00000 0.04097
C1 1 0.619026 0.510718 0.682411 11.00000 0.01520 0.01654 =
0.01555 -0.00009 0.00020 -0.00061
AFIX 13
H1 2 0.575794 0.445475 0.656619 11.00000 -1.20000
AFIX 0
C2 1 0.542782 0.560426 0.727757 11.00000 0.01562 0.01779 =
0.01778 0.00311 0.00168 0.00157
C3 1 0.574635 0.633556 0.780732 11.00000 0.01782 0.01839 =
0.01958 0.00293 0.00303 0.00074
C4 1 0.500326 0.666920 0.829320 11.00000 0.02524 0.02454 =
0.02543 -0.00346 0.00928 -0.00093
AFIX 23
H4A 2 0.470125 0.749075 0.818574 11.00000 -1.20000
H4B 2 0.543490 0.670667 0.873724 11.00000 -1.20000
AFIX 0
C5 1 0.405828 0.577477 0.830534 11.00000 0.01800 0.02502 =
0.02308 0.00479 0.00607 0.00342
C6 1 0.350578 0.563190 0.759654 11.00000 0.01566 0.03841 =
0.02547 0.00432 0.00342 0.00184
AFIX 23
H6A 2 0.294717 0.498477 0.757947 11.00000 -1.20000
H6B 2 0.312714 0.640090 0.745440 11.00000 -1.20000
AFIX 0
C7 1 0.427993 0.531877 0.711945 11.00000 0.01753 0.02360 =
0.02153 0.00440 0.00081 0.00041
C8 1 0.325721 0.628856 0.873591 11.00000 0.02690 0.03661 =
0.03118 0.00546 0.01290 0.00739
AFIX 137
H8A 2 0.363240 0.640132 0.918507 11.00000 -1.50000
H8B 2 0.264987 0.571947 0.873930 11.00000 -1.50000
H8C 2 0.297723 0.707334 0.855861 11.00000 -1.50000
AFIX 0
C9 1 0.446518 0.453891 0.858348 11.00000 0.02675 0.03154 =
0.03519 0.01308 0.01235 0.00620
AFIX 137
H9A 2 0.496495 0.418860 0.830679 11.00000 -1.50000
H9B 2 0.384356 0.399119 0.859036 11.00000 -1.50000
H9C 2 0.484758 0.464560 0.903141 11.00000 -1.50000
AFIX 0
C10 1 0.645982 0.600753 0.630616 11.00000 0.01621 0.01647 =
0.01573 -0.00066 0.00153 0.00076
C11 1 0.577316 0.618770 0.572933 11.00000 0.01685 0.01815 =
0.01728 -0.00219 0.00094 0.00160
C12 1 0.605669 0.697445 0.518055 11.00000 0.01984 0.02208 =
0.01611 0.00093 -0.00074 0.00208
AFIX 23
H12A 2 0.575652 0.780027 0.522410 11.00000 -1.20000
H12B 2 0.570939 0.663371 0.475564 11.00000 -1.20000
AFIX 0
C13 1 0.728873 0.706969 0.517673 11.00000 0.02026 0.02249 =
0.01455 0.00160 0.00148 0.00017
C14 1 0.781925 0.743195 0.587010 11.00000 0.01906 0.02102 =
0.01775 0.00022 0.00223 -0.00298
AFIX 23
H14A 2 0.861399 0.729207 0.590512 11.00000 -1.20000
H14B 2 0.770708 0.831550 0.592608 11.00000 -1.20000
AFIX 0
C15 1 0.740742 0.677091 0.642812 11.00000 0.01649 0.01803 =
0.01589 -0.00088 0.00159 0.00181
C16 1 0.754625 0.805303 0.469578 11.00000 0.02742 0.03151 =
0.02095 0.00750 0.00335 -0.00058
AFIX 137
H16A 2 0.722142 0.882624 0.480407 11.00000 -1.50000
H16B 2 0.724446 0.781435 0.424707 11.00000 -1.50000
H16C 2 0.833777 0.814817 0.472822 11.00000 -1.50000
AFIX 0
C17 1 0.773681 0.584919 0.496952 11.00000 0.02345 0.02726 =
0.01851 -0.00146 0.00330 0.00284
AFIX 137
H17A 2 0.853163 0.589929 0.500219 11.00000 -1.50000
H17B 2 0.742186 0.566718 0.451504 11.00000 -1.50000
H17C 2 0.754282 0.520240 0.525911 11.00000 -1.50000
AFIX 0
C18 1 0.720314 0.444191 0.718191 11.00000 0.01599 0.01630 =
0.01772 0.00012 0.00047 0.00023
C19 1 0.804426 0.412350 0.683463 11.00000 0.01888 0.01902 =
0.01470 0.00044 0.00148 0.00024
AFIX 43
H19 2 0.798215 0.434080 0.638390 11.00000 -1.20000
AFIX 0
C20 1 0.897554 0.349829 0.712040 11.00000 0.01652 0.01880 =
0.01661 -0.00073 0.00172 0.00050
C21 1 0.905198 0.320720 0.779388 11.00000 0.01672 0.01841 =
0.01704 0.00111 -0.00035 0.00184
C22 1 0.820193 0.346215 0.815800 11.00000 0.01932 0.01746 =
0.01550 0.00070 0.00172 0.00040
C23 1 0.728833 0.407546 0.783297 11.00000 0.01683 0.01835 =
0.01819 0.00040 0.00365 0.00119
AFIX 43
H23 2 0.670215 0.424783 0.806828 11.00000 -1.20000
AFIX 0
C24 1 0.988638 0.317977 0.671407 11.00000 0.01776 0.02777 =
0.01635 0.00185 0.00319 0.00459
C25 1 0.956239 0.350711 0.598451 11.00000 0.02493 0.04995 =
0.01817 0.00510 0.00674 0.01273
AFIX 137
H25A 2 0.888454 0.308667 0.581070 11.00000 -1.50000
H25B 2 1.014245 0.325482 0.573750 11.00000 -1.50000
H25C 2 0.945385 0.438829 0.594075 11.00000 -1.50000
AFIX 0
C26 1 1.091478 0.393368 0.696131 11.00000 0.01916 0.02814 =
0.02793 0.00712 0.00484 0.00177
AFIX 137
H26A 2 1.074227 0.480261 0.691632 11.00000 -1.50000
H26B 2 1.149117 0.373386 0.670042 11.00000 -1.50000
H26C 2 1.116381 0.374319 0.742417 11.00000 -1.50000
AFIX 0
C27 1 1.012529 0.179862 0.673056 11.00000 0.02227 0.02858 =
0.02354 -0.00529 0.00237 0.00497
AFIX 137
H27A 2 1.030407 0.152924 0.718759 11.00000 -1.50000
H27B 2 1.074212 0.163231 0.649596 11.00000 -1.50000
H27C 2 0.948115 0.135873 0.651857 11.00000 -1.50000
AFIX 0
C28 1 0.828918 0.313864 0.889455 11.00000 0.02107 0.02087 =
0.01510 0.00118 0.00287 0.00248
C29 1 0.721915 0.339772 0.916294 11.00000 0.02583 0.03150 =
0.01836 0.00394 0.00715 0.00605
AFIX 137
H29A 2 0.704785 0.426695 0.911801 11.00000 -1.50000
H29B 2 0.729929 0.316746 0.962757 11.00000 -1.50000
H29C 2 0.662818 0.292391 0.891435 11.00000 -1.50000
AFIX 0
C30 1 0.853844 0.177690 0.902252 11.00000 0.02648 0.02109 =
0.01865 0.00310 0.00279 0.00179
AFIX 137
H30A 2 0.796624 0.128443 0.876903 11.00000 -1.50000
H30B 2 0.856389 0.160362 0.949162 11.00000 -1.50000
H30C 2 0.924354 0.157771 0.888819 11.00000 -1.50000
AFIX 0
C31 1 0.918382 0.392517 0.929077 11.00000 0.02724 0.02367 =
0.01885 -0.00184 0.00109 0.00064
AFIX 137
H31A 2 0.987898 0.378315 0.913045 11.00000 -1.50000
H31B 2 0.925436 0.370550 0.975659 11.00000 -1.50000
H31C 2 0.898660 0.478664 0.923706 11.00000 -1.50000
AFIX 0
HKLF 4
REM Sample14 in P2(1)/c
REM R1 = 0.0386 for 5540 Fo > 4sig(Fo) and 0.0402 for all 5870 data
REM 347 parameters refined using 0 restraints
END
WGHT 0.0581 0.9674
REM Instructions for potential hydrogen bonds
HTAB O1 O4
HTAB O3 O2
EQIV $1 -x+2, y-1/2, -z+3/2
HTAB O5 O4_$1
EQIV $2 -x+2, y+1/2, -z+3/2
HTAB C14 O5_$2
REM Highest difference peak 0.267, deepest hole -0.264, 1-sigma level 0.050
Q1 1 0.5809 0.5445 0.7052 11.00000 0.05 0.27
Q2 1 0.7566 0.7223 0.5542 11.00000 0.05 0.26
Q3 1 0.7593 0.7078 0.6120 11.00000 0.05 0.25
Q4 1 0.8409 0.2463 0.8958 11.00000 0.05 0.25
Q5 1 0.7384 0.7560 0.4934 11.00000 0.05 0.23
Q6 1 0.9430 0.3293 0.6909 11.00000 0.05 0.23
Q7 1 0.5929 0.6579 0.5474 11.00000 0.05 0.22
Q8 1 0.3809 0.5688 0.7949 11.00000 0.05 0.22
Q9 1 0.7729 0.3270 0.9007 11.00000 0.05 0.22
Q10 1 0.3653 0.6005 0.8513 11.00000 0.05 0.22
Q11 1 0.8259 0.3282 0.8501 11.00000 0.05 0.21
Q12 1 1.0031 0.2468 0.6773 11.00000 0.05 0.21
Q13 1 0.5362 0.6419 0.8069 11.00000 0.05 0.20
Q14 1 0.7441 0.6430 0.5046 11.00000 0.05 0.20
Q15 1 0.7648 0.4338 0.7039 11.00000 0.05 0.20
Q16 1 0.6642 0.6974 0.5113 11.00000 0.05 0.20
Q17 1 0.7866 0.3965 0.8027 11.00000 0.05 0.19
Q18 1 0.6967 0.6277 0.6352 11.00000 0.05 0.19
Q19 1 0.8721 0.3518 0.9097 11.00000 0.05 0.19
Q20 1 0.6736 0.4788 0.7048 11.00000 0.05 0.19
;
_shelx_res_checksum 15251
_shelxl_version_number .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.67352(6) 0.68092(7) 0.79581(4) 0.02223(17) Uani d 1 . .
H H1O 0.7151(15) 0.6706(16) 0.7621(9) 0.046(5) Uiso d 1 . .
O O2 0.39003(6) 0.48506(8) 0.65828(4) 0.02641(18) Uani d 1 . .
O O3 0.47791(6) 0.57142(7) 0.55974(4) 0.02175(17) Uani d 1 . .
H H3O 0.4532(15) 0.5356(17) 0.5969(9) 0.049(5) Uiso d 1 . .
O O4 0.79022(6) 0.69306(7) 0.69970(3) 0.01951(16) Uani d 1 . .
O O5 0.99582(6) 0.26695(8) 0.81386(4) 0.02279(17) Uani d 1 . .
H H5O 1.0464(15) 0.2572(16) 0.7907(9) 0.041(4) Uiso d 1 . .
C C1 0.61903(8) 0.51072(9) 0.68241(5) 0.0160(2) Uani d 1 . .
H H1 0.5758 0.4455 0.6566 0.019 Uiso calc 1 . .
C C2 0.54278(8) 0.56043(9) 0.72776(5) 0.0171(2) Uani d 1 . .
C C3 0.57463(8) 0.63356(9) 0.78073(5) 0.0186(2) Uani d 1 . .
C C4 0.50033(9) 0.66692(11) 0.82932(6) 0.0245(2) Uani d 1 . .
H H4A 0.4701 0.7491 0.8186 0.029 Uiso calc 1 . .
H H4B 0.5435 0.6707 0.8737 0.029 Uiso calc 1 . .
C C5 0.40583(9) 0.57748(10) 0.83053(5) 0.0217(2) Uani d 1 . .
C C6 0.35058(9) 0.56319(12) 0.75965(6) 0.0265(2) Uani d 1 . .
H H6A 0.2947 0.4985 0.7579 0.032 Uiso calc 1 . .
H H6B 0.3127 0.6401 0.7454 0.032 Uiso calc 1 . .
C C7 0.42799(9) 0.53188(10) 0.71194(5) 0.0211(2) Uani d 1 . .
C C8 0.32572(10) 0.62886(12) 0.87359(6) 0.0307(3) Uani d 1 . .
H H8A 0.3632 0.6401 0.9185 0.046 Uiso calc 1 . .
H H8B 0.2650 0.5719 0.8739 0.046 Uiso calc 1 . .
H H8C 0.2977 0.7073 0.8559 0.046 Uiso calc 1 . .
C C9 0.44652(10) 0.45389(12) 0.85835(6) 0.0304(3) Uani d 1 . .
H H9A 0.4965 0.4189 0.8307 0.046 Uiso calc 1 . .
H H9B 0.3844 0.3991 0.8590 0.046 Uiso calc 1 . .
H H9C 0.4848 0.4646 0.9031 0.046 Uiso calc 1 . .
C C10 0.64598(8) 0.60075(9) 0.63062(5) 0.0162(2) Uani d 1 . .
C C11 0.57732(8) 0.61877(9) 0.57293(5) 0.0176(2) Uani d 1 . .
C C12 0.60567(8) 0.69745(10) 0.51805(5) 0.0197(2) Uani d 1 . .
H H12A 0.5757 0.7800 0.5224 0.024 Uiso calc 1 . .
H H12B 0.5709 0.6634 0.4756 0.024 Uiso calc 1 . .
C C13 0.72887(8) 0.70697(10) 0.51767(5) 0.0192(2) Uani d 1 . .
C C14 0.78192(8) 0.74319(10) 0.58701(5) 0.0193(2) Uani d 1 . .
H H14A 0.8614 0.7292 0.5905 0.023 Uiso calc 1 . .
H H14B 0.7707 0.8315 0.5926 0.023 Uiso calc 1 . .
C C15 0.74074(8) 0.67709(9) 0.64281(5) 0.0169(2) Uani d 1 . .
C C16 0.75463(10) 0.80530(11) 0.46958(6) 0.0266(2) Uani d 1 . .
H H16A 0.7221 0.8826 0.4804 0.040 Uiso calc 1 . .
H H16B 0.7244 0.7814 0.4247 0.040 Uiso calc 1 . .
H H16C 0.8338 0.8148 0.4728 0.040 Uiso calc 1 . .
C C17 0.77368(9) 0.58492(10) 0.49695(5) 0.0231(2) Uani d 1 . .
H H17A 0.8532 0.5899 0.5002 0.035 Uiso calc 1 . .
H H17B 0.7422 0.5667 0.4515 0.035 Uiso calc 1 . .
H H17C 0.7543 0.5202 0.5259 0.035 Uiso calc 1 . .
C C18 0.72031(8) 0.44419(9) 0.71819(5) 0.0169(2) Uani d 1 . .
C C19 0.80443(8) 0.41235(9) 0.68346(5) 0.0176(2) Uani d 1 . .
H H19 0.7982 0.4341 0.6384 0.021 Uiso calc 1 . .
C C20 0.89755(8) 0.34983(9) 0.71204(5) 0.0174(2) Uani d 1 . .
C C21 0.90520(8) 0.32072(9) 0.77939(5) 0.0177(2) Uani d 1 . .
C C22 0.82019(8) 0.34622(9) 0.81580(5) 0.0175(2) Uani d 1 . .
C C23 0.72883(8) 0.40755(9) 0.78330(5) 0.0177(2) Uani d 1 . .
H H23 0.6702 0.4248 0.8068 0.021 Uiso calc 1 . .
C C24 0.98864(9) 0.31798(10) 0.67141(5) 0.0206(2) Uani d 1 . .
C C25 0.95624(10) 0.35071(13) 0.59845(5) 0.0307(3) Uani d 1 . .
H H25A 0.8885 0.3087 0.5811 0.046 Uiso calc 1 . .
H H25B 1.0142 0.3255 0.5738 0.046 Uiso calc 1 . .
H H25C 0.9454 0.4388 0.5941 0.046 Uiso calc 1 . .
C C26 1.09148(9) 0.39337(11) 0.69613(6) 0.0249(2) Uani d 1 . .
H H26A 1.0742 0.4803 0.6916 0.037 Uiso calc 1 . .
H H26B 1.1491 0.3734 0.6700 0.037 Uiso calc 1 . .
H H26C 1.1164 0.3743 0.7424 0.037 Uiso calc 1 . .
C C27 1.01253(9) 0.17986(11) 0.67306(6) 0.0249(2) Uani d 1 . .
H H27A 1.0304 0.1529 0.7188 0.037 Uiso calc 1 . .
H H27B 1.0742 0.1632 0.6496 0.037 Uiso calc 1 . .
H H27C 0.9481 0.1359 0.6519 0.037 Uiso calc 1 . .
C C28 0.82892(9) 0.31386(10) 0.88945(5) 0.0190(2) Uani d 1 . .
C C29 0.72191(9) 0.33977(11) 0.91629(5) 0.0248(2) Uani d 1 . .
H H29A 0.7048 0.4267 0.9118 0.037 Uiso calc 1 . .
H H29B 0.7299 0.3167 0.9628 0.037 Uiso calc 1 . .
H H29C 0.6628 0.2924 0.8914 0.037 Uiso calc 1 . .
C C30 0.85384(9) 0.17769(10) 0.90225(5) 0.0221(2) Uani d 1 . .
H H30A 0.7966 0.1284 0.8769 0.033 Uiso calc 1 . .
H H30B 0.8564 0.1604 0.9492 0.033 Uiso calc 1 . .
H H30C 0.9244 0.1578 0.8888 0.033 Uiso calc 1 . .
C C31 0.91838(9) 0.39252(10) 0.92908(5) 0.0235(2) Uani d 1 . .
H H31A 0.9879 0.3783 0.9130 0.035 Uiso calc 1 . .
H H31B 0.9254 0.3705 0.9757 0.035 Uiso calc 1 . .
H H31C 0.8987 0.4787 0.9237 0.035 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 0.0206(4) 0.0269(4) 0.0198(4) -0.0059(3) 0.0049(3) -0.0048(3)
O2 0.0183(4) 0.0367(5) 0.0231(4) -0.0052(3) -0.0008(3) -0.0003(3)
O3 0.0160(4) 0.0296(4) 0.0183(4) -0.0029(3) -0.0017(3) -0.0008(3)
O4 0.0183(4) 0.0242(4) 0.0154(3) -0.0040(3) 0.0005(3) -0.0014(3)
O5 0.0179(4) 0.0335(4) 0.0168(3) 0.0085(3) 0.0021(3) 0.0044(3)
C1 0.0152(5) 0.0165(5) 0.0156(4) -0.0006(4) 0.0002(3) -0.0001(4)
C2 0.0156(5) 0.0178(5) 0.0178(5) 0.0016(4) 0.0017(4) 0.0031(4)
C3 0.0178(5) 0.0184(5) 0.0196(5) 0.0007(4) 0.0030(4) 0.0029(4)
C4 0.0252(6) 0.0245(5) 0.0254(5) -0.0009(4) 0.0093(4) -0.0035(4)
C5 0.0180(5) 0.0250(5) 0.0231(5) 0.0034(4) 0.0061(4) 0.0048(4)
C6 0.0157(5) 0.0384(7) 0.0255(6) 0.0018(4) 0.0034(4) 0.0043(5)
C7 0.0175(5) 0.0236(5) 0.0215(5) 0.0004(4) 0.0008(4) 0.0044(4)
C8 0.0269(6) 0.0366(7) 0.0312(6) 0.0074(5) 0.0129(5) 0.0055(5)
C9 0.0268(6) 0.0315(6) 0.0352(6) 0.0062(5) 0.0124(5) 0.0131(5)
C10 0.0162(5) 0.0165(5) 0.0157(4) 0.0008(4) 0.0015(4) -0.0007(3)
C11 0.0169(5) 0.0182(5) 0.0173(5) 0.0016(4) 0.0009(4) -0.0022(4)
C12 0.0198(5) 0.0221(5) 0.0161(5) 0.0021(4) -0.0007(4) 0.0009(4)
C13 0.0203(5) 0.0225(5) 0.0145(5) 0.0002(4) 0.0015(4) 0.0016(4)
C14 0.0191(5) 0.0210(5) 0.0177(5) -0.0030(4) 0.0022(4) 0.0002(4)
C15 0.0165(5) 0.0180(5) 0.0159(4) 0.0018(4) 0.0016(4) -0.0009(4)
C16 0.0274(6) 0.0315(6) 0.0210(5) -0.0006(5) 0.0033(4) 0.0075(4)
C17 0.0234(5) 0.0273(6) 0.0185(5) 0.0028(4) 0.0033(4) -0.0015(4)
C18 0.0160(5) 0.0163(5) 0.0177(5) 0.0002(4) 0.0005(4) 0.0001(4)
C19 0.0189(5) 0.0190(5) 0.0147(4) 0.0002(4) 0.0015(4) 0.0004(4)
C20 0.0165(5) 0.0188(5) 0.0166(5) 0.0005(4) 0.0017(4) -0.0007(4)
C21 0.0167(5) 0.0184(5) 0.0170(5) 0.0018(4) -0.0003(4) 0.0011(4)
C22 0.0193(5) 0.0175(5) 0.0155(5) 0.0004(4) 0.0017(4) 0.0007(4)
C23 0.0168(5) 0.0183(5) 0.0182(5) 0.0012(4) 0.0036(4) 0.0004(4)
C24 0.0178(5) 0.0278(6) 0.0164(5) 0.0046(4) 0.0032(4) 0.0019(4)
C25 0.0249(6) 0.0499(8) 0.0182(5) 0.0127(5) 0.0067(4) 0.0051(5)
C26 0.0192(5) 0.0281(6) 0.0279(5) 0.0018(4) 0.0048(4) 0.0071(4)
C27 0.0223(5) 0.0286(6) 0.0235(5) 0.0050(4) 0.0024(4) -0.0053(4)
C28 0.0211(5) 0.0209(5) 0.0151(5) 0.0025(4) 0.0029(4) 0.0012(4)
C29 0.0258(6) 0.0315(6) 0.0184(5) 0.0060(4) 0.0072(4) 0.0039(4)
C30 0.0265(5) 0.0211(5) 0.0186(5) 0.0018(4) 0.0028(4) 0.0031(4)
C31 0.0272(6) 0.0237(5) 0.0189(5) 0.0006(4) 0.0011(4) -0.0018(4)
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0608
1 1 -1 0.0867
-1 -1 1 0.1110
0 -1 1 0.0893
0 0 1 0.0957
0 0 -1 0.0957
1 0 0 0.1502
1 -1 0 0.1080
2 -6 -6 0.0947
0 6 6 0.1089
-3 3 12 0.0747
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 O1 H1O . . 111.9(11) ?
C11 O3 H3O . . 113.4(11) ?
C21 O5 H5O . . 112.4(12) ?
C2 C1 C10 . . 114.48(8) ?
C2 C1 C18 . . 114.35(8) ?
C10 C1 C18 . . 113.17(8) ?
C2 C1 H1 . . 104.4 ?
C10 C1 H1 . . 104.4 ?
C18 C1 H1 . . 104.4 ?
C3 C2 C7 . . 117.84(9) ?
C3 C2 C1 . . 124.54(9) ?
C7 C2 C1 . . 117.58(9) ?
O1 C3 C2 . . 124.54(9) ?
O1 C3 C4 . . 112.67(9) ?
C2 C3 C4 . . 122.78(10) ?
C3 C4 C5 . . 113.58(9) ?
C3 C4 H4A . . 108.9 ?
C5 C4 H4A . . 108.9 ?
C3 C4 H4B . . 108.9 ?
C5 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
C6 C5 C9 . . 110.09(10) ?
C6 C5 C4 . . 106.73(9) ?
C9 C5 C4 . . 111.35(9) ?
C6 C5 C8 . . 110.61(9) ?
C9 C5 C8 . . 108.47(9) ?
C4 C5 C8 . . 109.60(10) ?
C7 C6 C5 . . 113.92(9) ?
C7 C6 H6A . . 108.8 ?
C5 C6 H6A . . 108.8 ?
C7 C6 H6B . . 108.8 ?
C5 C6 H6B . . 108.8 ?
H6A C6 H6B . . 107.7 ?
O2 C7 C2 . . 121.33(10) ?
O2 C7 C6 . . 118.45(10) ?
C2 C7 C6 . . 120.18(10) ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C5 C9 H9A . . 109.5 ?
C5 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C5 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C15 . . 117.13(9) ?
C11 C10 C1 . . 121.77(9) ?
C15 C10 C1 . . 120.93(8) ?
O3 C11 C10 . . 124.11(9) ?
O3 C11 C12 . . 112.55(8) ?
C10 C11 C12 . . 123.32(9) ?
C11 C12 C13 . . 112.71(8) ?
C11 C12 H12A . . 109.1 ?
C13 C12 H12A . . 109.0 ?
C11 C12 H12B . . 109.0 ?
C13 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.8 ?
C16 C13 C12 . . 110.75(9) ?
C16 C13 C14 . . 108.46(9) ?
C12 C13 C14 . . 107.76(8) ?
C16 C13 C17 . . 108.58(9) ?
C12 C13 C17 . . 110.09(9) ?
C14 C13 C17 . . 111.20(8) ?
C15 C14 C13 . . 115.84(9) ?
C15 C14 H14A . . 108.3 ?
C13 C14 H14A . . 108.3 ?
C15 C14 H14B . . 108.3 ?
C13 C14 H14B . . 108.3 ?
H14A C14 H14B . . 107.4 ?
O4 C15 C10 . . 121.45(9) ?
O4 C15 C14 . . 118.02(9) ?
C10 C15 C14 . . 120.51(9) ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 C17 H17A . . 109.5 ?
C13 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C13 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C23 C18 C19 . . 117.75(9) ?
C23 C18 C1 . . 122.62(9) ?
C19 C18 C1 . . 119.51(9) ?
C18 C19 C20 . . 122.87(9) ?
C18 C19 H19 . . 118.6 ?
C20 C19 H19 . . 118.6 ?
C19 C20 C21 . . 117.18(9) ?
C19 C20 C24 . . 120.65(9) ?
C21 C20 C24 . . 122.14(9) ?
O5 C21 C22 . . 115.54(9) ?
O5 C21 C20 . . 122.49(9) ?
C22 C21 C20 . . 121.96(9) ?
C23 C22 C21 . . 117.25(9) ?
C23 C22 C28 . . 120.95(9) ?
C21 C22 C28 . . 121.73(9) ?
C18 C23 C22 . . 122.82(9) ?
C18 C23 H23 . . 118.6 ?
C22 C23 H23 . . 118.6 ?
C25 C24 C20 . . 111.64(9) ?
C25 C24 C26 . . 106.33(9) ?
C20 C24 C26 . . 109.60(9) ?
C25 C24 C27 . . 105.83(9) ?
C20 C24 C27 . . 111.38(9) ?
C26 C24 C27 . . 111.91(9) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C31 . . 107.37(9) ?
C29 C28 C30 . . 106.28(9) ?
C31 C28 C30 . . 110.04(9) ?
C29 C28 C22 . . 111.71(8) ?
C31 C28 C22 . . 109.34(8) ?
C30 C28 C22 . . 111.97(8) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C28 C31 H31A . . 109.5 ?
C28 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C28 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 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 . 1.3268(13) ?
O1 H1O . 0.930(19) ?
O2 C7 . 1.2466(14) ?
O3 C11 . 1.3293(13) ?
O3 H3O . 0.950(19) ?
O4 C15 . 1.2521(12) ?
O5 C21 . 1.3720(12) ?
O5 H5O . 0.848(19) ?
C1 C2 . 1.5241(14) ?
C1 C10 . 1.5270(14) ?
C1 C18 . 1.5442(13) ?
C1 H1 . 1.0000 ?
C2 C3 . 1.3654(15) ?
C2 C7 . 1.4479(14) ?
C3 C4 . 1.5015(14) ?
C4 C5 . 1.5329(15) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.5262(16) ?
C5 C9 . 1.5305(15) ?
C5 C8 . 1.5329(15) ?
C6 C7 . 1.5104(15) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 C11 . 1.3703(14) ?
C10 C15 . 1.4361(14) ?
C11 C12 . 1.5044(14) ?
C12 C13 . 1.5332(14) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C16 . 1.5305(15) ?
C13 C14 . 1.5338(14) ?
C13 C17 . 1.5360(15) ?
C14 C15 . 1.5098(14) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 C23 . 1.3882(14) ?
C18 C19 . 1.3931(14) ?
C19 C20 . 1.3977(14) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.4121(14) ?
C20 C24 . 1.5414(14) ?
C21 C22 . 1.4085(14) ?
C22 C23 . 1.4014(14) ?
C22 C28 . 1.5453(13) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.5390(14) ?
C24 C26 . 1.5436(16) ?
C24 C27 . 1.5459(16) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 C29 . 1.5373(14) ?
C28 C31 . 1.5423(15) ?
C28 C30 . 1.5429(14) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1O O4 . 0.930(19) 1.711(19) 2.6201(11) 164.7(17)
O3 H3O O2 . 0.950(19) 1.68(2) 2.6174(11) 170.3(17)
O5 H5O O4 2_746 0.848(19) 2.128(18) 2.8285(11) 139.7(16)
C14 H14A O5 2_756 0.99 2.48 3.1912(12) 128.3
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 C1 C2 C3 . . . . -80.31(12) ?
C18 C1 C2 C3 . . . . 52.59(13) ?
C10 C1 C2 C7 . . . . 97.16(11) ?
C18 C1 C2 C7 . . . . -129.95(9) ?
C7 C2 C3 O1 . . . . -170.29(10) ?
C1 C2 C3 O1 . . . . 7.17(16) ?
C7 C2 C3 C4 . . . . 10.96(15) ?
C1 C2 C3 C4 . . . . -171.58(9) ?
O1 C3 C4 C5 . . . . -156.69(9) ?
C2 C3 C4 C5 . . . . 22.20(15) ?
C3 C4 C5 C6 . . . . -51.77(12) ?
C3 C4 C5 C9 . . . . 68.40(12) ?
C3 C4 C5 C8 . . . . -171.58(9) ?
C9 C5 C6 C7 . . . . -69.22(12) ?
C4 C5 C6 C7 . . . . 51.76(13) ?
C8 C5 C6 C7 . . . . 170.91(10) ?
C3 C2 C7 O2 . . . . 166.72(10) ?
C1 C2 C7 O2 . . . . -10.92(15) ?
C3 C2 C7 C6 . . . . -10.86(15) ?
C1 C2 C7 C6 . . . . 171.50(9) ?
C5 C6 C7 O2 . . . . 159.86(10) ?
C5 C6 C7 C2 . . . . -22.50(15) ?
C2 C1 C10 C11 . . . . -82.41(12) ?
C18 C1 C10 C11 . . . . 144.14(9) ?
C2 C1 C10 C15 . . . . 92.66(11) ?
C18 C1 C10 C15 . . . . -40.79(12) ?
C15 C10 C11 O3 . . . . -167.64(9) ?
C1 C10 C11 O3 . . . . 7.61(15) ?
C15 C10 C11 C12 . . . . 10.77(15) ?
C1 C10 C11 C12 . . . . -173.97(9) ?
O3 C11 C12 C13 . . . . -155.18(9) ?
C10 C11 C12 C13 . . . . 26.24(14) ?
C11 C12 C13 C16 . . . . -169.61(9) ?
C11 C12 C13 C14 . . . . -51.12(11) ?
C11 C12 C13 C17 . . . . 70.30(11) ?
C16 C13 C14 C15 . . . . 163.76(9) ?
C12 C13 C14 C15 . . . . 43.82(12) ?
C17 C13 C14 C15 . . . . -76.92(11) ?
C11 C10 C15 O4 . . . . 159.09(10) ?
C1 C10 C15 O4 . . . . -16.20(15) ?
C11 C10 C15 C14 . . . . -19.37(14) ?
C1 C10 C15 C14 . . . . 165.34(9) ?
C13 C14 C15 O4 . . . . 171.74(9) ?
C13 C14 C15 C10 . . . . -9.75(14) ?
C2 C1 C18 C23 . . . . 14.42(14) ?
C10 C1 C18 C23 . . . . 147.93(10) ?
C2 C1 C18 C19 . . . . -169.61(9) ?
C10 C1 C18 C19 . . . . -36.10(13) ?
C23 C18 C19 C20 . . . . -2.46(15) ?
C1 C18 C19 C20 . . . . -178.62(9) ?
C18 C19 C20 C21 . . . . -1.08(15) ?
C18 C19 C20 C24 . . . . -179.42(10) ?
C19 C20 C21 O5 . . . . -175.48(9) ?
C24 C20 C21 O5 . . . . 2.84(16) ?
C19 C20 C21 C22 . . . . 3.91(15) ?
C24 C20 C21 C22 . . . . -177.77(10) ?
O5 C21 C22 C23 . . . . 176.38(9) ?
C20 C21 C22 C23 . . . . -3.06(15) ?
O5 C21 C22 C28 . . . . -0.72(14) ?
C20 C21 C22 C28 . . . . 179.85(9) ?
C19 C18 C23 C22 . . . . 3.40(15) ?
C1 C18 C23 C22 . . . . 179.43(9) ?
C21 C22 C23 C18 . . . . -0.72(15) ?
C28 C22 C23 C18 . . . . 176.40(10) ?
C19 C20 C24 C25 . . . . -6.12(15) ?
C21 C20 C24 C25 . . . . 175.62(10) ?
C19 C20 C24 C26 . . . . 111.43(11) ?
C21 C20 C24 C26 . . . . -66.83(13) ?
C19 C20 C24 C27 . . . . -124.18(10) ?
C21 C20 C24 C27 . . . . 57.56(13) ?
C23 C22 C28 C29 . . . . 8.36(14) ?
C21 C22 C28 C29 . . . . -174.66(10) ?
C23 C22 C28 C31 . . . . -110.35(11) ?
C21 C22 C28 C31 . . . . 66.63(12) ?
C23 C22 C28 C30 . . . . 127.43(10) ?
C21 C22 C28 C30 . . . . -55.59(13) ?