#------------------------------------------------------------------------------
#$Date: 2022-09-13 03:50:53 +0200 (Tue, 13 Sep 2022) $
#$Revision: 277789 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/26/2022671.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_2022671
loop_
_publ_author_name
'Cheng, Hong'
'Yan, Dingce'
'Wu, Liqing'
'Liang, Ping'
'Cai, Yuncheng'
'Li, Li'
_publ_section_title
;
Chemical characterization, absolute configuration and optical purity of
(1S)-(+)- and (1R)-(--)-10-camphorsulfonic acid
;
_journal_coeditor_code YP3225
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229622008592
_journal_volume 78
_journal_year 2022
_chemical_absolute_configuration ad
_chemical_formula_iupac 'H3 O +, C10 H15 O4 S -'
_chemical_formula_moiety 'H3 O +, C10 H15 O4 S -'
_chemical_formula_sum 'C10 H18 O5 S'
_chemical_formula_weight 250.30
_chemical_name_systematic
;Hydronium
(1R,4S)-(7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonate
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.72595(5)
_cell_length_b 11.23408(8)
_cell_length_c 15.51954(11)
_cell_measurement_reflns_used 12507
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 73.6650
_cell_measurement_theta_min 2.8110
_cell_volume 1172.654(15)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku XtaLAB0 PRO MM007HF (rotating anode) diffractometer equipped with a
PILATUS200K CCD plate detector
;
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0325
_diffrn_reflns_av_unetI/netI 0.0159
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 14186
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 73.853
_diffrn_reflns_theta_min 4.860
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 2.524
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.46386
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.418
_exptl_crystal_description plate
_exptl_crystal_F_000 536
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.264
_refine_diff_density_min -0.266
_refine_ls_abs_structure_details
;
Flack x determined using 954 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.011(6)
_refine_ls_extinction_coef 0.0049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.139
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 155
_refine_ls_number_reflns 2348
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.139
_refine_ls_R_factor_all 0.0222
_refine_ls_R_factor_gt 0.0222
_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^)+(0.0276P)^2^+0.3833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0587
_refine_ls_wR_factor_ref 0.0587
_reflns_number_gt 2338
_reflns_number_total 2348
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yp3225sup1.cif
_cod_data_source_block 20220502_2
_cod_original_cell_volume 1172.654(14)
_cod_database_code 2022671
_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 0.472
_shelx_estimated_absorpt_t_max 0.884
_shelx_hkl_file
;
0 0 -1 10.33 0.37
0 0 -1 14.01 0.53
0 0 2 2964.37 75.53
0 0 -2 3091.05 75.71
0 0 -2 3018.67 75.76
0 0 2 3181.12 75.54
0 0 3 0.45 0.49
0 0 -3 0.21 0.77
0 0 -3 0.93 0.64
0 0 -4 1019.67 26.43
0 0 4 1013.95 25.73
0 0 -4 1041.44 26.51
0 0 -4 1072.94 26.26
0 0 -5 0.11 0.85
0 0 5 1.22 0.46
0 0 -5 0.03 0.84
0 0 -5 0.83 0.82
0 0 -6 1836.78 45.07
0 0 6 1832.52 44.40
0 0 -6 1867.24 45.55
0 0 -7 -0.29 0.78
0 0 -7 0.45 0.75
0 0 -8 538.93 15.01
0 0 -8 521.55 15.06
0 0 -8 564.39 15.79
0 0 -9 0.39 0.78
0 0 -9 -0.12 0.78
0 0 -10 414.69 12.61
0 0 -11 0.06 1.01
0 0 -12 360.12 11.81
0 0 -13 1.42 1.09
0 0 -14 11.83 1.83
0 0 -15 0.25 1.07
0 0 -15 0.07 0.92
0 0 -15 2.39 0.98
0 0 -16 26.53 2.10
0 0 -16 24.44 2.24
0 0 16 28.72 2.61
0 0 -16 30.03 2.74
0 0 17 0.94 0.99
0 0 -17 0.31 0.88
0 0 -18 20.84 1.74
0 0 18 22.47 1.70
0 -1 0 0.09 0.13
0 -1 0 0.24 0.23
0 1 0 -0.03 0.24
0 1 0 0.16 0.14
0 1 1 21.40 0.84
0 -1 1 18.67 0.80
0 1 1 21.07 0.75
0 1 1 20.21 0.71
0 1 2 3914.45 93.41
0 1 -2 3835.01 93.90
0 -1 2 3998.57 93.82
0 -1 2 3664.01 93.59
0 -1 2 3798.89 93.75
0 1 -2 3586.95 93.78
0 1 2 3711.02 93.63
0 1 2 3964.29 93.22
0 -1 -2 3956.38 93.26
0 1 -3 8434.50 219.28
0 -1 3 8855.78 219.19
0 -1 -3 9999.00 218.74
0 1 -3 8624.78 219.51
0 1 3 8677.44 219.06
0 1 3 9613.43 218.77
0 1 3 8727.55 219.26
0 -1 3 8385.66 219.17
0 -1 4 5595.23 136.74
0 1 4 5679.33 136.81
0 -1 -4 5742.66 136.00
0 1 4 5690.31 136.05
0 1 -4 5242.13 137.07
0 -1 -4 5619.57 136.39
0 1 -4 5616.12 136.87
0 -1 4 5467.64 136.47
0 1 4 5609.27 135.48
0 1 -5 2827.59 72.42
0 1 5 3057.38 72.72
0 -1 -5 2899.27 72.13
0 -1 5 2983.75 72.51
0 -1 5 2910.62 72.02
0 -1 -5 2886.80 71.61
0 1 -5 2844.69 72.91
0 1 5 3011.58 71.80
0 -1 -6 286.12 8.83
0 1 6 295.35 9.37
0 -1 -6 276.19 8.24
0 -1 6 319.95 8.71
0 -1 6 293.00 9.27
0 1 -6 291.71 9.70
0 1 -6 294.90 9.18
0 -1 -7 900.93 23.33
0 1 -7 891.71 24.65
0 -1 -7 903.29 24.06
0 -1 7 922.49 24.58
0 1 -7 866.12 25.00
0 1 -7 915.37 24.37
0 1 7 935.22 24.80
0 1 -8 2165.80 55.83
0 -1 -8 2238.71 55.24
0 1 -8 2246.44 56.12
0 1 -8 2239.09 55.95
0 1 -8 2160.32 56.13
0 1 -8 2222.32 56.64
0 1 8 2354.14 57.25
0 1 -8 2108.55 57.08
0 1 -8 2207.13 55.80
0 -1 -8 2241.08 55.96
0 -1 -8 2198.26 56.60
0 -1 8 2329.78 57.06
0 -1 -8 2229.42 56.10
0 1 -8 2172.88 56.72
0 1 -9 745.44 20.55
0 -1 -9 796.10 20.97
0 -1 -9 763.41 21.60
0 1 -9 751.52 20.93
0 1 -9 738.38 21.43
0 1 -9 747.37 20.71
0 1 -9 754.46 21.61
0 -1 9 755.39 21.90
0 1 -9 712.05 20.71
0 1 9 799.10 22.23
0 -1 -9 753.20 21.00
0 1 -9 766.75 20.50
0 1 -10 411.90 12.49
0 1 -10 429.45 13.79
0 -1 -10 420.26 13.66
0 1 -10 416.49 12.55
0 1 -10 408.35 12.90
0 -1 -10 413.78 12.95
0 -1 -10 435.39 13.21
0 1 -11 45.34 2.98
0 1 -11 48.93 3.29
0 -1 -11 50.80 3.74
0 -1 -11 48.58 3.41
0 -1 -11 46.46 3.19
0 1 -11 47.38 2.94
0 1 -11 46.97 3.67
0 -1 -12 85.20 4.62
0 1 -12 83.15 4.35
0 -1 -12 88.02 5.21
0 1 -12 88.90 5.25
0 1 -12 93.39 4.86
0 -1 -12 83.58 4.83
0 -1 -13 246.60 9.11
0 -1 -13 240.86 9.30
0 -1 -13 228.74 9.80
0 1 -13 235.28 9.82
0 1 -13 219.88 8.98
0 1 -13 249.15 8.70
0 -1 -14 28.83 2.87
0 -1 -14 28.98 2.75
0 -1 -14 29.91 2.97
0 -1 -14 30.93 3.26
0 -1 -14 31.12 2.44
0 1 -14 27.54 3.18
0 1 -14 28.69 2.84
0 1 -14 32.40 2.60
0 -1 -15 1.44 1.38
0 -1 -15 2.55 1.56
0 1 -15 1.95 1.29
0 1 -15 2.34 1.04
0 1 -15 1.09 1.56
0 -1 -15 3.45 1.28
0 -1 -15 3.05 1.36
0 1 16 289.29 9.53
0 1 -16 263.66 9.84
0 1 -16 266.45 9.16
0 1 -16 297.06 10.29
0 -1 -16 260.49 9.43
0 1 -16 270.00 10.41
0 -1 16 270.14 9.81
0 -1 -16 261.85 9.86
0 -1 -16 261.76 10.34
0 -1 -16 294.34 9.93
0 1 -17 61.58 3.18
0 1 -17 65.70 4.10
0 1 -17 68.75 3.87
0 1 17 71.39 3.46
0 -1 -17 70.16 4.19
0 -1 -17 66.63 3.51
0 -1 17 70.67 3.85
0 1 -17 80.08 4.30
0 1 -18 488.67 14.75
0 1 -18 503.77 14.34
0 -1 -18 501.94 14.76
0 -1 18 492.89 14.17
0 1 -19 2.19 0.69
0 -1 -19 1.65 0.66
0 -2 0 130.61 3.50
0 2 0 131.47 3.53
0 2 0 126.60 4.08
0 2 0 122.67 3.45
0 2 0 121.23 3.97
0 -2 0 132.46 3.85
0 2 1 723.27 17.37
0 -2 1 675.13 16.82
0 2 1 653.64 17.22
0 -2 1 651.30 17.51
0 -2 1 701.36 16.97
0 2 1 685.23 16.99
0 2 1 694.34 16.86
0 -2 1 684.05 16.81
0 -2 2 8726.25 226.05
0 2 2 9019.91 225.89
0 -2 3 1477.88 38.87
0 2 -3 1547.16 39.72
0 2 -3 1442.14 39.49
0 2 3 1537.77 38.66
0 2 3 1644.06 38.10
0 -2 3 1598.14 39.38
0 2 3 1568.57 38.45
0 2 3 1498.81 38.99
0 -2 4 1925.86 49.02
0 2 4 2014.28 49.31
0 -2 4 2001.74 49.33
0 2 4 1978.79 48.29
0 2 4 1976.01 48.76
0 2 -4 1913.33 49.91
0 -2 5 3323.66 79.04
0 2 5 3482.16 79.28
0 -2 5 3272.77 78.99
0 2 -5 3148.00 79.41
0 2 5 2994.55 78.68
0 2 5 3144.88 78.03
0 2 -5 3073.00 79.90
0 2 6 3774.28 93.69
0 2 -6 3746.36 95.09
0 -2 6 3892.56 94.89
0 -2 6 3877.84 94.60
0 2 6 4051.30 95.20
0 2 -6 3715.38 95.90
0 2 -7 3697.65 94.86
0 2 -7 3840.70 94.05
0 -2 -7 3854.15 94.16
0 2 -7 3816.79 94.48
0 2 -7 3605.74 94.15
0 -2 7 3980.66 94.90
0 2 -7 3720.29 94.31
0 2 -7 3565.49 95.79
0 2 -7 3802.24 94.41
0 -2 -7 3748.47 94.18
0 2 8 448.00 12.92
0 2 -8 383.93 11.80
0 2 -8 398.15 12.19
0 2 -8 378.08 11.63
0 2 -8 363.99 13.09
0 -2 8 398.00 12.38
0 2 -8 343.71 11.17
0 2 -8 394.21 11.83
0 -2 -8 403.58 11.73
0 -2 -8 387.31 12.00
0 2 -8 381.12 12.26
0 2 -8 359.30 12.21
0 2 -8 352.02 11.21
0 2 -8 363.52 11.30
0 2 -8 390.61 11.49
0 2 -8 354.47 11.46
0 -2 -8 399.66 11.71
0 -2 -9 331.74 10.56
0 2 -9 331.79 10.27
0 2 -9 333.54 9.80
0 2 -9 320.21 10.05
0 -2 -9 332.57 10.52
0 2 -9 319.39 10.32
0 2 -9 328.01 10.99
0 2 -9 308.11 10.78
0 2 -9 303.17 9.85
0 2 -9 304.94 9.87
0 2 -9 296.87 11.68
0 -2 -9 332.71 10.86
0 2 -9 320.22 10.24
0 -2 -10 1.51 1.24
0 2 -10 1.02 1.29
0 2 -10 1.56 1.14
0 2 -10 1.76 1.02
0 2 -10 2.21 0.89
0 2 -10 3.48 1.14
0 2 -10 1.13 1.00
0 -2 -10 0.87 0.97
0 2 -10 1.53 1.07
0 -2 -10 0.98 1.21
0 2 -11 16.22 1.75
0 2 -11 22.34 2.67
0 -2 -11 13.82 1.99
0 -2 -11 17.44 2.34
0 -2 -11 15.36 2.09
0 2 -11 18.03 2.04
0 2 -11 16.66 1.98
0 2 -11 17.97 1.79
0 2 -12 87.07 4.23
0 2 -12 88.44 5.33
0 -2 -12 89.94 5.29
0 -2 -12 102.52 5.10
0 2 -12 86.77 4.70
0 -2 -12 84.97 4.82
0 -2 -12 81.09 4.87
0 2 -12 81.15 4.34
0 -2 -13 134.60 6.85
0 -2 -13 143.09 6.50
0 -2 -13 139.56 6.59
0 2 -13 133.61 6.25
0 2 -13 122.05 5.56
0 2 -13 140.21 7.01
0 -2 -13 133.51 6.35
0 -2 -14 56.27 3.96
0 2 -14 57.90 3.99
0 -2 -14 71.54 4.37
0 -2 -14 63.78 4.52
0 2 -14 62.49 4.54
0 -2 -14 59.13 4.15
0 -2 -15 115.82 5.88
0 -2 -15 112.37 6.14
0 -2 -15 121.93 5.60
0 2 -15 110.33 6.13
0 -2 -15 111.18 5.63
0 2 -15 105.61 5.51
0 2 15 123.16 5.30
0 -2 -16 16.22 1.79
0 -2 -16 17.97 2.12
0 2 -16 18.64 2.44
0 2 -16 16.87 2.05
0 -2 16 16.38 2.14
0 -2 -16 15.49 2.21
0 -2 -17 151.57 6.50
0 2 -17 147.17 5.69
0 2 -17 147.90 6.17
0 2 -17 167.84 6.69
0 -2 17 160.96 6.36
0 2 -17 158.50 6.60
0 2 -18 31.18 2.26
0 2 -18 28.78 2.22
0 -2 -18 28.31 2.19
0 -2 18 30.92 2.17
0 -2 -19 1.87 0.60
0 2 -19 1.39 0.56
0 3 0 0.58 0.34
0 3 0 0.10 0.31
0 -3 0 0.14 0.36
0 3 0 0.56 0.76
0 -3 1 3788.73 92.50
0 -3 -1 3878.50 91.71
0 3 1 3840.42 91.77
0 3 1 3610.33 92.42
0 -3 1 3697.30 91.73
0 3 -1 3605.63 93.01
0 3 -1 3490.86 92.88
0 -3 2 135.78 4.79
0 -3 2 142.08 3.79
0 -3 2 130.27 3.89
0 3 2 132.53 4.07
0 3 2 136.76 4.36
0 -3 2 133.71 4.02
0 -3 3 3241.07 79.95
0 3 3 3368.69 79.83
0 3 3 3432.28 79.81
0 3 3 3410.58 79.89
0 -3 4 4131.07 110.99
0 3 4 4732.13 110.95
0 3 4 4377.84 111.23
0 3 -4 4530.46 112.71
0 -3 4 4867.23 112.00
0 3 4 4458.92 110.51
0 3 4 4848.99 110.91
0 3 5 2888.97 68.99
0 3 5 2848.59 67.73
0 -3 5 2881.24 69.22
0 3 -5 2765.77 70.43
0 3 5 2738.20 68.37
0 3 5 2704.15 68.26
0 3 6 457.69 12.49
0 -3 -6 448.64 13.38
0 3 -6 461.50 15.05
0 3 -6 446.51 13.50
0 3 -6 463.84 13.41
0 3 -6 478.72 14.48
0 3 6 461.46 13.47
0 -3 6 489.00 13.70
0 3 7 61.97 2.49
0 3 -7 60.05 3.04
0 3 -7 55.13 4.10
0 3 -7 58.91 3.39
0 -3 7 59.62 2.94
0 -3 7 58.43 3.32
0 3 7 66.87 3.70
0 3 -7 59.64 3.40
0 3 -7 55.82 3.31
0 3 -7 59.44 3.35
0 -3 -7 61.38 3.27
0 3 -7 57.54 3.30
0 3 -7 58.45 3.72
0 -3 -7 57.83 3.20
0 -3 -7 57.02 3.07
0 3 -8 26.05 2.06
0 -3 8 28.87 1.99
0 -3 -8 28.29 2.12
0 3 -8 24.97 2.18
0 3 -8 25.58 2.36
0 3 -8 28.31 2.41
0 3 8 33.26 2.70
0 3 -8 30.43 2.49
0 3 -8 23.05 2.54
0 -3 -8 24.96 2.24
0 -3 8 29.67 2.43
0 -3 -8 28.75 2.27
0 3 -8 23.74 2.92
0 3 -8 25.96 2.22
0 3 -8 24.97 2.25
0 3 -8 23.72 2.26
0 -3 -9 346.39 11.07
0 3 -9 316.38 10.64
0 3 -9 327.86 11.81
0 3 -9 343.76 10.70
0 -3 9 349.83 10.28
0 3 -9 330.20 10.75
0 3 -9 332.18 11.40
0 3 -9 300.59 12.64
0 3 -9 321.13 10.89
0 3 -9 357.40 11.41
0 -3 -9 342.42 11.28
0 3 -9 343.52 11.07
0 3 -9 315.13 10.66
0 3 -9 346.73 11.28
0 -3 -9 344.37 10.85
0 3 -10 5.26 1.61
0 3 -10 3.44 1.32
0 -3 -10 2.02 1.12
0 -3 -10 2.29 1.26
0 -3 -10 1.51 1.27
0 -3 -10 1.42 1.11
0 3 -10 1.22 1.17
0 3 -10 2.01 1.38
0 3 -10 3.30 1.29
0 3 -10 1.08 1.02
0 3 -10 2.92 1.26
0 3 -11 108.11 5.83
0 -3 -11 115.29 5.70
0 3 -11 113.41 5.46
0 3 -11 109.68 5.00
0 -3 -11 121.89 5.78
0 3 -11 108.01 5.04
0 3 -11 110.97 5.21
0 -3 -11 113.70 5.78
0 3 -11 103.13 4.83
0 3 -11 105.30 5.29
0 -3 -12 2.39 1.48
0 -3 12 3.78 1.20
0 -3 -12 4.85 1.66
0 3 -12 4.49 1.61
0 -3 -12 4.44 1.33
0 -3 -12 3.82 1.48
0 3 -12 2.91 1.24
0 3 -12 3.00 1.40
0 3 -12 4.72 1.34
0 3 -13 274.95 10.88
0 -3 -13 289.74 10.01
0 -3 -13 291.26 10.65
0 3 -13 261.98 9.85
0 -3 13 258.49 9.29
0 3 -13 272.65 9.76
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7 3 4 90.90 4.32
-7 3 -5 151.19 5.84
-7 -3 5 170.01 6.39
-7 3 -5 167.75 6.56
-7 -3 6 92.57 4.25
-7 3 -6 85.11 4.28
-7 3 -7 149.24 5.67
-7 -3 7 159.64 5.83
-7 3 -8 167.23 5.89
-7 -3 8 185.18 6.13
-7 -3 8 186.86 6.38
-7 -3 9 139.53 4.94
7 4 -9 6.92 1.07
-7 4 8 82.03 3.28
7 4 -8 88.71 4.04
-7 4 7 162.65 5.49
7 -4 7 151.27 5.67
-7 4 7 159.70 5.76
7 4 -7 167.45 6.62
7 4 -6 14.82 2.04
7 -4 6 12.67 1.24
-7 4 6 12.50 1.41
7 -4 6 14.16 1.64
-7 4 6 10.70 1.50
7 4 -6 13.60 1.86
7 4 -6 14.39 1.92
7 -4 5 104.78 4.51
-7 4 5 111.82 4.56
7 -4 5 106.47 4.98
-7 4 5 102.39 4.68
7 4 -5 120.07 5.51
7 4 -5 109.06 5.53
7 4 -4 148.07 6.94
7 -4 4 151.14 6.07
-7 4 4 159.28 5.88
-7 -4 -4 147.73 5.65
-7 4 4 148.63 6.02
7 4 -4 163.56 6.69
7 4 -4 146.94 7.01
7 4 -3 100.91 5.54
-7 4 3 99.46 4.44
-7 -4 -3 100.51 4.39
-7 4 3 94.20 4.59
7 4 -3 101.59 4.99
7 4 -2 191.67 8.08
-7 4 2 190.91 6.82
-7 -4 -2 181.10 6.70
-7 4 2 175.85 6.90
7 4 -2 180.40 8.15
-7 -4 -1 136.24 5.54
-7 4 1 133.04 5.79
-7 4 1 136.95 5.72
7 4 -1 135.63 6.72
-7 -4 0 59.80 3.45
-7 4 0 63.71 3.70
-7 4 0 58.79 3.50
7 4 0 65.18 4.39
-7 -4 1 155.30 6.13
-7 4 -1 158.47 6.39
-7 4 -1 150.47 6.11
7 4 1 153.14 6.92
-7 -4 2 211.92 7.20
-7 4 -2 184.94 7.16
-7 -4 2 198.53 7.32
-7 4 -2 201.51 7.48
-7 4 -2 198.92 7.26
7 4 2 197.42 7.75
-7 -4 3 104.63 4.49
-7 4 -3 95.61 4.54
-7 -4 3 103.33 4.71
7 -4 -3 92.01 4.23
-7 4 -3 100.08 4.75
7 4 3 104.08 4.75
-7 -4 4 130.51 5.04
-7 4 -4 131.07 5.17
-7 -4 4 132.14 5.44
-7 4 -5 105.26 4.50
-7 -4 5 108.74 4.42
-7 -4 5 105.52 4.73
-7 4 -6 10.36 1.29
7 -4 -6 11.15 1.25
-7 -4 6 11.92 1.31
-7 -4 6 11.28 1.58
-7 4 -7 172.76 6.06
-7 -4 7 162.51 5.52
-7 4 -7 161.35 5.92
-7 -4 7 178.21 6.20
-7 4 -7 184.02 6.24
-7 -4 8 79.88 3.36
-7 4 -8 73.46 3.28
-7 4 -9 14.92 1.19
7 -5 8 124.24 4.29
7 -5 7 58.41 2.76
-7 5 7 63.30 2.96
7 5 -7 61.03 3.14
7 5 -7 69.89 3.20
7 -5 6 209.22 6.87
7 -5 6 245.05 7.67
-7 5 6 233.12 7.58
7 5 -6 226.25 7.84
7 5 -6 261.43 8.34
7 -5 5 162.22 5.74
7 -5 5 167.84 6.20
-7 5 5 163.33 6.04
7 5 -5 161.00 6.18
7 5 -5 175.15 6.89
7 5 -4 111.01 5.43
7 -5 4 101.92 4.53
-7 5 4 107.04 4.65
7 5 -4 104.21 4.61
7 5 -4 105.91 5.43
7 5 -3 173.09 7.18
7 -5 3 166.59 6.50
-7 -5 -3 162.94 5.68
7 -5 3 162.02 6.60
-7 5 3 155.62 6.21
7 5 -2 206.48 7.99
7 -5 2 193.74 7.53
-7 -5 -2 197.79 6.66
7 -5 2 177.22 7.49
-7 5 2 195.95 7.17
7 5 -2 197.69 8.22
7 5 -1 4.31 1.66
7 -5 1 4.51 1.27
-7 5 1 4.83 1.30
-7 -5 -1 6.14 1.17
-7 5 1 5.83 1.35
7 5 0 2.56 1.46
7 -5 0 1.93 1.21
7 -5 0 1.82 1.00
-7 5 0 3.15 1.24
-7 -5 0 2.46 0.99
-7 5 0 2.22 1.18
7 5 1 8.50 1.71
7 -5 -1 8.62 1.64
7 -5 -1 7.42 1.36
-7 5 -1 8.04 1.55
-7 5 -1 11.82 1.65
-7 -5 1 7.54 1.32
-7 5 -1 8.11 1.17
7 -5 -2 196.68 7.74
-7 5 -2 195.92 7.09
-7 -5 2 201.56 6.93
7 -5 -2 187.08 6.76
-7 5 -2 191.44 6.98
7 5 2 194.77 7.33
7 -5 -3 191.01 7.25
-7 5 -3 183.87 6.70
-7 -5 3 184.81 6.62
7 5 3 181.07 6.56
7 -5 -4 105.97 4.69
-7 5 -4 102.14 4.47
-7 -5 4 103.97 4.43
-7 5 -4 103.45 4.58
7 -5 -5 164.66 5.79
-7 5 -5 151.10 5.82
-7 -5 5 166.42 5.96
-7 5 -5 169.16 6.16
-7 5 -6 217.95 7.26
-7 -5 6 235.56 7.44
-7 5 -6 231.72 7.52
-7 5 -7 78.12 3.43
-7 5 -7 75.44 3.39
-7 -5 7 84.30 3.45
-7 5 -7 84.34 3.46
7 -6 6 184.71 6.05
7 -6 6 185.27 5.98
-7 6 6 171.98 6.00
7 6 -5 4.99 1.25
7 6 -5 4.51 1.26
7 -6 5 4.23 0.75
-7 6 5 4.06 1.04
7 6 -4 139.27 5.80
7 -6 4 129.63 4.93
7 -6 4 131.81 5.16
-7 6 4 127.51 5.08
7 6 -3 179.21 6.84
7 -6 3 168.52 6.17
7 -6 3 164.51 6.22
-7 6 3 159.39 6.04
7 6 -3 162.49 6.84
7 6 -2 351.86 10.66
7 -6 2 327.22 10.20
7 -6 2 301.53 9.96
-7 6 2 274.44 9.59
-7 6 2 314.68 9.86
7 6 -2 315.27 10.81
7 -6 1 307.60 10.13
-7 6 1 319.77 10.05
7 6 -1 338.22 11.06
7 -6 0 331.62 10.77
-7 -6 0 310.80 9.45
7 -6 0 311.71 10.12
-7 6 0 350.31 10.33
7 6 0 344.94 11.02
7 -6 -1 321.27 10.22
-7 6 -1 316.57 9.79
-7 -6 1 308.01 9.01
7 -6 -1 293.75 9.22
-7 6 -1 295.55 9.49
-7 6 -1 304.46 9.54
7 6 1 320.45 10.04
-7 6 -1 274.83 8.92
7 -6 -2 338.15 10.56
-7 6 -2 343.64 10.25
-7 -6 2 326.89 9.58
-7 6 -2 346.68 10.14
7 6 2 330.92 10.03
7 -6 -3 159.34 5.89
-7 6 -3 150.57 5.73
-7 -6 3 152.07 5.32
-7 6 -3 156.90 5.74
7 -6 -4 140.00 5.17
-7 6 -4 140.26 5.33
-7 -6 4 138.86 4.95
-7 6 -4 151.63 5.38
-7 6 -5 8.35 1.17
-7 -6 5 8.70 1.02
-7 6 -5 9.60 1.17
-7 6 -6 157.84 5.46
-7 6 -6 174.84 5.85
-7 6 -6 172.56 5.53
7 -7 4 347.19 10.00
-7 7 4 349.28 10.05
7 -7 3 39.91 2.22
7 -7 3 37.03 2.14
-7 7 3 39.25 2.26
7 7 -3 40.70 2.69
7 -7 2 233.12 7.36
7 -7 2 221.02 7.08
-7 7 2 228.70 7.21
7 7 -2 242.52 7.97
7 -7 1 256.06 8.22
-7 7 1 271.38 8.45
-7 7 1 276.21 8.48
-7 7 1 267.34 8.12
7 -7 0 14.28 1.46
-7 7 0 9.96 1.32
7 -7 0 9.10 0.98
-7 7 0 11.35 1.28
7 7 0 11.74 1.46
-7 7 0 9.79 1.09
7 -7 -1 295.39 8.88
-7 7 -1 295.57 8.83
-7 7 -1 295.29 8.58
7 -7 -2 232.76 7.29
-7 7 -2 228.96 7.34
-7 7 -2 212.34 7.02
-7 7 -3 39.44 2.28
-7 7 -3 36.62 2.09
-7 7 -4 334.63 9.80
-8 0 0 7.39 1.21
-8 0 -1 38.59 2.39
-8 0 1 38.20 2.35
-8 0 -2 197.93 6.58
-8 0 2 192.12 6.53
-8 0 3 212.65 6.85
-8 0 4 58.43 2.70
-8 1 5 519.93 14.18
-8 1 4 20.45 1.66
8 1 -4 22.51 1.84
-8 1 3 117.76 4.29
8 1 -3 123.77 5.08
-8 1 2 95.82 3.83
-8 1 1 141.60 5.08
-8 -1 -1 131.10 5.11
8 1 -1 151.11 5.87
-8 1 0 590.65 16.78
-8 -1 0 632.41 17.01
8 1 0 631.85 17.65
-8 1 -1 165.01 5.74
-8 -1 1 161.49 5.78
-8 -1 2 99.61 3.85
-8 1 -2 70.48 3.20
-8 -1 3 108.79 4.24
-8 -1 4 27.44 1.87
-8 -1 4 26.27 1.78
-8 -1 5 507.79 13.71
-8 -1 5 490.31 13.45
8 -2 5 59.98 2.68
8 2 -4 273.10 8.62
8 -2 3 28.85 1.84
8 2 -3 34.44 2.36
-8 -2 -2 313.34 9.38
-8 -2 -1 17.44 1.61
8 2 -1 17.86 1.83
-8 2 0 212.38 7.44
8 2 0 333.53 8.99
8 2 1 7.45 1.16
-8 2 -1 4.99 0.93
-8 2 -2 303.13 9.08
-8 -2 3 16.67 1.48
-8 2 -3 17.03 1.41
-8 -2 4 260.36 7.62
-8 2 -4 236.34 7.44
-8 -2 5 95.36 3.52
8 3 -4 30.87 1.99
8 -3 3 19.12 1.53
8 -3 2 183.80 6.01
-8 -3 -2 180.68 5.78
8 3 -2 192.24 6.51
8 -3 1 170.60 5.98
-8 -3 -1 170.87 5.69
8 -3 1 159.58 5.82
8 -3 0 154.42 5.57
-8 -3 0 171.87 5.35
8 -3 0 116.35 4.92
-8 3 0 138.05 5.02
8 3 0 180.11 5.82
-8 -3 1 155.66 5.04
8 3 1 147.13 5.13
-8 -3 2 175.22 5.64
-8 3 -2 155.22 5.47
8 -3 -3 29.27 1.88
-8 -3 3 28.63 1.78
-8 3 -3 29.93 1.84
-8 -3 4 34.02 1.85
8 -4 1 97.88 3.81
8 -4 -1 93.02 3.72
0 0 0 0.00 0.00
TITL 20220502_2 in P2(1)2(1)2(1)
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 1.54184 6.725946 11.234082 15.519543 90.0000 90.0000 90.0000
ZERR 5.00 0.000045 0.000077 0.000109 0.0000 0.0000 0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x+1/2,-y+1/2,-z
SFAC C H N O
UNIT 55.00 50.00 5.00 5.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 90243
_shelx_res_file
;
TITL 20220502_2_a.res in P2(1)2(1)2(1)
20220502_2.res
created by SHELXL-2019/2 at 09:04:32 on 04-May-2022
REM Old TITL 20220502_2 in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1)
REM R1 0.064, Rweak 0.027, Alpha 0.002, Orientation as input
REM Flack x = 0.031 ( 0.006 ) from Parsons' quotients
REM Formula found by SHELXT: C10 O5 S
CELL 1.54184 6.725946 11.234082 15.519543 90 90 90
ZERR 4 0.000045 0.000077 0.000109 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H O S
UNIT 40 72 20 4
EQIV $1 1+X,+Y,+Z
EQIV $2 0.5+X,0.5-Y,1-Z
L.S. 4 0 0
PLAN 1
SIZE 0.05 0.2 0.35
CONF
HTAB O5 O1
HTAB O5 O3_$1
HTAB O5 O2_$2
BOND $H
list 4
fmap 2 53
MORE -1
ACTA
REM
REM
REM
WGHT 0.027600 0.383300
EXTI 0.004933
FVAR 0.93285
S001 4 0.730258 0.443271 0.456936 11.00000 0.01007 0.01264 =
0.01408 0.00111 -0.00059 -0.00077
O1 3 0.896806 0.476748 0.512234 11.00000 0.01167 0.02013 =
0.01678 -0.00036 -0.00218 -0.00096
AFIX 6
O5 3 1.221793 0.375521 0.472272 11.00000 0.01310 0.01411 =
0.02440 0.00216 -0.00069 0.00016
H5C 2 1.324740 0.418174 0.479688 11.00000 -1.50000
H5D 2 1.125531 0.420540 0.486331 11.00000 -1.50000
AFIX 0
O4 3 1.157135 0.614714 0.392651 11.00000 0.01313 0.02277 =
0.02686 0.00575 -0.00180 0.00040
O3 3 0.543195 0.488699 0.491783 11.00000 0.01118 0.01897 =
0.01968 0.00169 0.00215 -0.00072
O2 3 0.722859 0.315772 0.438575 11.00000 0.02223 0.01240 =
0.02119 0.00178 -0.00109 -0.00163
C2 1 1.024285 0.676756 0.365792 11.00000 0.01444 0.01652 =
0.01342 0.00006 0.00059 -0.00007
C1 1 0.807299 0.641632 0.351331 11.00000 0.01129 0.01305 =
0.01303 0.00069 0.00073 0.00015
C9 1 0.913100 0.651160 0.190982 11.00000 0.02833 0.02060 =
0.01435 0.00241 0.00355 0.00369
AFIX 137
H9A 2 1.046900 0.647939 0.212393 11.00000 -1.50000
H9B 2 0.908236 0.701607 0.141097 11.00000 -1.50000
H9C 2 0.870132 0.572474 0.175642 11.00000 -1.50000
AFIX 0
C4 1 0.837223 0.826985 0.293500 11.00000 0.01861 0.01342 =
0.02002 0.00325 0.00200 0.00221
AFIX 13
H4 2 0.834001 0.889243 0.249291 11.00000 -1.20000
AFIX 0
C7 1 0.775778 0.701415 0.260967 11.00000 0.01645 0.01432 =
0.01516 0.00183 -0.00041 0.00185
C10 1 0.766464 0.508782 0.353950 11.00000 0.01604 0.01378 =
0.01229 -0.00070 -0.00027 -0.00155
AFIX 23
H10A 2 0.876849 0.468420 0.326305 11.00000 -1.20000
H10B 2 0.648888 0.493282 0.319539 11.00000 -1.20000
AFIX 0
C5 1 0.695828 0.848038 0.369431 11.00000 0.02171 0.01486 =
0.02522 -0.00068 0.00428 0.00292
AFIX 23
H5A 2 0.566145 0.874177 0.349690 11.00000 -1.20000
H5B 2 0.749289 0.906684 0.409023 11.00000 -1.20000
AFIX 0
C6 1 0.683931 0.723197 0.412167 11.00000 0.01684 0.01413 =
0.01827 -0.00094 0.00452 0.00117
AFIX 23
H6A 2 0.547243 0.696143 0.415872 11.00000 -1.20000
H6B 2 0.740819 0.724626 0.469592 11.00000 -1.20000
AFIX 0
C8 1 0.561521 0.694618 0.228715 11.00000 0.02240 0.02397 =
0.02302 0.00317 -0.00701 0.00128
AFIX 137
H8A 2 0.534697 0.615728 0.207975 11.00000 -1.50000
H8B 2 0.542924 0.750779 0.182795 11.00000 -1.50000
H8C 2 0.472280 0.713073 0.275105 11.00000 -1.50000
AFIX 0
C3 1 1.044204 0.804319 0.332699 11.00000 0.01728 0.01564 =
0.02368 0.00292 0.00068 -0.00274
AFIX 23
H3A 2 1.147848 0.810660 0.289480 11.00000 -1.20000
H3B 2 1.072163 0.859368 0.379301 11.00000 -1.20000
AFIX 0
H5E 2 1.225288 0.309136 0.501446 11.00000 0.03743
HKLF 4
REM 20220502_2_a.res in P2(1)2(1)2(1)
REM wR2 = 0.0587, GooF = S = 1.139, Restrained GooF = 1.139 for all data
REM R1 = 0.0222 for 2338 Fo > 4sig(Fo) and 0.0222 for all 2348 data
REM 155 parameters refined using 0 restraints
END
WGHT 0.0276 0.3833
REM Highest difference peak 0.264, deepest hole -0.266, 1-sigma level 0.041
Q1 1 0.7562 0.4771 0.3983 11.00000 0.05 0.26
;
_shelx_res_checksum 26497
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S001 0.73026(6) 0.44327(4) 0.45694(3) 0.01226(13) Uani d 1 . .
O O1 0.8968(2) 0.47675(13) 0.51223(9) 0.0162(3) Uani d 1 . .
O O5 1.2218(2) 0.37552(12) 0.47227(9) 0.0172(3) Uani d 1 . .
H H5C 1.324740 0.418174 0.479688 0.026 Uiso d 1 . .
H H5D 1.125531 0.420540 0.486331 0.026 Uiso d 1 . .
O O4 1.1571(2) 0.61471(13) 0.39265(10) 0.0209(3) Uani d 1 . .
O O3 0.54319(19) 0.48870(12) 0.49178(9) 0.0166(3) Uani d 1 . .
O O2 0.7229(2) 0.31577(11) 0.43857(8) 0.0186(3) Uani d 1 . .
C C2 1.0243(3) 0.67676(17) 0.36579(12) 0.0148(4) Uani d 1 . .
C C1 0.8073(3) 0.64163(16) 0.35133(12) 0.0125(4) Uani d 1 . .
C C9 0.9131(3) 0.65116(19) 0.19098(13) 0.0211(4) Uani d 1 . .
H H9A 1.046900 0.647939 0.212393 0.032 Uiso calc 1 . .
H H9B 0.908236 0.701607 0.141097 0.032 Uiso calc 1 . .
H H9C 0.870132 0.572474 0.175642 0.032 Uiso calc 1 . .
C C4 0.8372(3) 0.82699(17) 0.29350(13) 0.0173(4) Uani d 1 . .
H H4 0.834001 0.889243 0.249291 0.021 Uiso calc 1 . .
C C7 0.7758(3) 0.70141(16) 0.26097(11) 0.0153(4) Uani d 1 . .
C C10 0.7665(3) 0.50878(15) 0.35395(11) 0.0140(4) Uani d 1 . .
H H10A 0.876849 0.468420 0.326305 0.017 Uiso calc 1 . .
H H10B 0.648888 0.493282 0.319539 0.017 Uiso calc 1 . .
C C5 0.6958(3) 0.84804(17) 0.36943(14) 0.0206(4) Uani d 1 . .
H H5A 0.566145 0.874177 0.349690 0.025 Uiso calc 1 . .
H H5B 0.749289 0.906684 0.409023 0.025 Uiso calc 1 . .
C C6 0.6839(3) 0.72320(17) 0.41217(13) 0.0164(4) Uani d 1 . .
H H6A 0.547243 0.696143 0.415872 0.020 Uiso calc 1 . .
H H6B 0.740819 0.724626 0.469592 0.020 Uiso calc 1 . .
C C8 0.5615(3) 0.6946(2) 0.22872(14) 0.0231(4) Uani d 1 . .
H H8A 0.534697 0.615728 0.207975 0.035 Uiso calc 1 . .
H H8B 0.542924 0.750779 0.182795 0.035 Uiso calc 1 . .
H H8C 0.472280 0.713073 0.275105 0.035 Uiso calc 1 . .
C C3 1.0442(3) 0.80432(18) 0.33270(13) 0.0189(4) Uani d 1 . .
H H3A 1.147848 0.810660 0.289480 0.023 Uiso calc 1 . .
H H3B 1.072163 0.859368 0.379301 0.023 Uiso calc 1 . .
H H5E 1.225(5) 0.309(3) 0.5014(18) 0.037(8) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S001 0.0101(2) 0.0126(2) 0.0141(2) -0.00077(15) -0.00059(16) 0.00111(15)
O1 0.0117(6) 0.0201(7) 0.0168(6) -0.0010(5) -0.0022(5) -0.0004(5)
O5 0.0131(6) 0.0141(6) 0.0244(7) 0.0002(5) -0.0007(6) 0.0022(5)
O4 0.0131(7) 0.0228(7) 0.0269(8) 0.0004(6) -0.0018(6) 0.0057(6)
O3 0.0112(6) 0.0190(7) 0.0197(7) -0.0007(5) 0.0022(5) 0.0017(6)
O2 0.0222(7) 0.0124(6) 0.0212(6) -0.0016(6) -0.0011(6) 0.0018(5)
C2 0.0144(9) 0.0165(9) 0.0134(8) -0.0001(7) 0.0006(7) 0.0001(8)
C1 0.0113(8) 0.0130(8) 0.0130(8) 0.0002(7) 0.0007(7) 0.0007(7)
C9 0.0283(11) 0.0206(10) 0.0144(9) 0.0037(9) 0.0035(8) 0.0024(8)
C4 0.0186(10) 0.0134(9) 0.0200(9) 0.0022(7) 0.0020(7) 0.0033(7)
C7 0.0164(9) 0.0143(8) 0.0152(8) 0.0019(7) -0.0004(7) 0.0018(7)
C10 0.0160(9) 0.0138(8) 0.0123(8) -0.0015(8) -0.0003(7) -0.0007(6)
C5 0.0217(10) 0.0149(9) 0.0252(10) 0.0029(8) 0.0043(8) -0.0007(8)
C6 0.0168(10) 0.0141(9) 0.0183(9) 0.0012(7) 0.0045(8) -0.0009(7)
C8 0.0224(11) 0.0240(11) 0.0230(10) 0.0013(9) -0.0070(8) 0.0032(9)
C3 0.0173(10) 0.0156(9) 0.0237(10) -0.0027(8) 0.0007(8) 0.0029(8)
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S001 O3 . . 110.67(8) ?
O1 S001 O2 . . 113.15(8) ?
O1 S001 C10 . . 108.47(9) ?
O3 S001 C10 . . 107.84(9) ?
O2 S001 O3 . . 112.65(8) ?
O2 S001 C10 . . 103.61(8) ?
H5C O5 H5D . . 104.5 ?
H5C O5 H5E . . 112.9 ?
H5D O5 H5E . . 113.3 ?
O4 C2 C1 . . 127.47(18) ?
O4 C2 C3 . . 126.33(18) ?
C3 C2 C1 . . 106.05(15) ?
C2 C1 C7 . . 98.61(15) ?
C2 C1 C6 . . 105.55(15) ?
C10 C1 C2 . . 115.00(16) ?
C10 C1 C7 . . 114.85(15) ?
C10 C1 C6 . . 117.80(15) ?
C6 C1 C7 . . 102.61(14) ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
C7 C4 H4 . . 114.5 ?
C5 C4 H4 . . 114.5 ?
C5 C4 C7 . . 102.99(15) ?
C5 C4 C3 . . 106.42(16) ?
C3 C4 H4 . . 114.5 ?
C3 C4 C7 . . 102.62(15) ?
C9 C7 C1 . . 113.21(15) ?
C9 C7 C4 . . 113.83(16) ?
C4 C7 C1 . . 93.57(13) ?
C8 C7 C1 . . 113.51(16) ?
C8 C7 C9 . . 108.53(17) ?
C8 C7 C4 . . 113.75(17) ?
S001 C10 H10A . . 108.0 ?
S001 C10 H10B . . 108.0 ?
C1 C10 S001 . . 117.14(12) ?
C1 C10 H10A . . 108.0 ?
C1 C10 H10B . . 108.0 ?
H10A C10 H10B . . 107.3 ?
C4 C5 H5A . . 111.2 ?
C4 C5 H5B . . 111.2 ?
C4 C5 C6 . . 102.76(15) ?
H5A C5 H5B . . 109.1 ?
C6 C5 H5A . . 111.2 ?
C6 C5 H5B . . 111.2 ?
C1 C6 H6A . . 110.9 ?
C1 C6 H6B . . 110.9 ?
C5 C6 C1 . . 104.19(15) ?
C5 C6 H6A . . 110.9 ?
C5 C6 H6B . . 110.9 ?
H6A C6 H6B . . 108.9 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C2 C3 C4 . . 102.03(15) ?
C2 C3 H3A . . 111.4 ?
C2 C3 H3B . . 111.4 ?
C4 C3 H3A . . 111.4 ?
C4 C3 H3B . . 111.4 ?
H3A C3 H3B . . 109.2 ?
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
S001 O1 . 1.4604(14) ?
S001 O3 . 1.4615(14) ?
S001 O2 . 1.4613(13) ?
S001 C10 . 1.7764(18) ?
O5 H5C . 0.8499 ?
O5 H5D . 0.8500 ?
O5 H5E . 0.87(3) ?
O4 C2 . 1.207(2) ?
C2 C1 . 1.528(3) ?
C2 C3 . 1.528(3) ?
C1 C7 . 1.569(2) ?
C1 C10 . 1.518(2) ?
C1 C6 . 1.555(3) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C9 C7 . 1.533(3) ?
C4 H4 . 0.9800 ?
C4 C7 . 1.554(3) ?
C4 C5 . 1.533(3) ?
C4 C3 . 1.540(3) ?
C7 C8 . 1.527(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C5 C6 . 1.553(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5C O3 1_655 0.85 1.68 2.5261(18) 173.6 yes
O5 H5D O1 . 0.85 1.71 2.5408(19) 164.8 yes
O5 H5E O2 4_556 0.87(3) 1.68(3) 2.5559(18) 177(3) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 S001 C10 C1 . . . . -51.90(17) ?
O4 C2 C1 C7 . . . . -136.0(2) ?
O4 C2 C1 C10 . . . . -13.3(3) ?
O4 C2 C1 C6 . . . . 118.3(2) ?
O4 C2 C3 C4 . . . . 170.45(19) ?
O3 S001 C10 C1 . . . . 68.00(16) ?
O2 S001 C10 C1 . . . . -172.39(14) ?
C2 C1 C7 C9 . . . . 61.39(19) ?
C2 C1 C7 C4 . . . . -56.46(15) ?
C2 C1 C7 C8 . . . . -174.31(17) ?
C2 C1 C10 S001 . . . . 83.80(18) ?
C2 C1 C6 C5 . . . . 72.21(18) ?
C1 C2 C3 C4 . . . . -5.29(19) ?
C4 C5 C6 C1 . . . . -4.4(2) ?
C7 C1 C10 S001 . . . . -162.74(13) ?
C7 C1 C6 C5 . . . . -30.59(19) ?
C7 C4 C5 C6 . . . . 38.47(19) ?
C7 C4 C3 C2 . . . . -31.83(17) ?
C10 C1 C7 C9 . . . . -61.4(2) ?
C10 C1 C7 C4 . . . . -179.23(15) ?
C10 C1 C7 C8 . . . . 62.9(2) ?
C10 C1 C6 C5 . . . . -157.79(16) ?
C5 C4 C7 C1 . . . . -55.47(17) ?
C5 C4 C7 C9 . . . . -172.80(16) ?
C5 C4 C7 C8 . . . . 62.18(19) ?
C5 C4 C3 C2 . . . . 76.00(19) ?
C6 C1 C7 C9 . . . . 169.56(16) ?
C6 C1 C7 C4 . . . . 51.71(16) ?
C6 C1 C7 C8 . . . . -66.14(19) ?
C6 C1 C10 S001 . . . . -41.7(2) ?
C3 C2 C1 C7 . . . . 39.69(17) ?
C3 C2 C1 C10 . . . . 162.34(15) ?
C3 C2 C1 C6 . . . . -66.05(18) ?
C3 C4 C7 C1 . . . . 54.95(16) ?
C3 C4 C7 C9 . . . . -62.38(19) ?
C3 C4 C7 C8 . . . . 172.60(16) ?
C3 C4 C5 C6 . . . . -69.10(19) ?
_cod_database_fobs_code 2022671