#------------------------------------------------------------------------------
#$Date: 2025-02-21 05:00:08 +0200 (Fri, 21 Feb 2025) $
#$Revision: 297817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312760.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_2312760
loop_
_publ_author_name
'Zhang, Yao'
'Wang, Yan Juan'
'Tang, Yuan Yuan'
'Chen, Xiao Gang'
_publ_section_title
;
Two nonlinear optically responsive crown ether inclusion compounds based
on a sulfonimide anion assembly.
;
_journal_coeditor_code EF3063
_journal_issue 3
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229625000294
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C7 H10 N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_moiety 'C7 H10 N +, C2 H6 N O4 S2 -, C12 H24 O6'
_chemical_formula_sum 'C21 H40 N2 O10 S2'
_chemical_formula_weight 544.67
_chemical_name_systematic
;
Benzylammonium bis(methanesulfonyl)azanide;
1,4,7,10,13,16-hexaoxacyclooctadecane
;
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha 90
_cell_angle_beta 105.6833(13)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.99791(11)
_cell_length_b 16.29632(19)
_cell_length_c 10.52351(13)
_cell_measurement_reflns_used 20406
_cell_measurement_temperature 100.0(2)
_cell_measurement_theta_max 72.1350
_cell_measurement_theta_min 4.3400
_cell_volume 1320.53(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.0(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-R DW diffractometer with a HyPix-Arc 150 detector'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0350
_diffrn_reflns_av_unetI/netI 0.0214
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 25892
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 72.230
_diffrn_reflns_theta_min 4.364
_diffrn_source 'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu 2.308
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.74146
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.370
_exptl_crystal_description plate
_exptl_crystal_F_000 584
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.181
_refine_diff_density_min -0.222
_refine_ls_abs_structure_details
;
Flack x determined using 2293 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.022(7)
_refine_ls_extinction_coef 0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.080
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 350
_refine_ls_number_reflns 5016
_refine_ls_number_restraints 14
_refine_ls_restrained_S_all 1.083
_refine_ls_R_factor_all 0.0254
_refine_ls_R_factor_gt 0.0251
_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^)+(0.0411P)^2^+0.1601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0665
_refine_ls_wR_factor_ref 0.0668
_reflns_number_gt 4939
_reflns_number_total 5016
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ef3063sup1.cif
_cod_data_source_block 18c6_ba_dmsa_100k_auto
_cod_database_code 2312760
_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 0.655
_shelx_estimated_absorpt_t_max 0.802
_shelx_hkl_file
;
0 -20 0 40.98 2.75
0 -20 1 54.05 3.13
0 -19 0 -0.86 1.34
0 -19 -1 1.79 1.25
0 -19 2 27.01 2.26
0 -19 -2 30.73 2.84
0 -19 3 55.01 3.15
0 -19 -3 63.12 3.75
0 -18 0 68.02 4.88
0 -18 1 13.61 2.38
0 -18 -1 14.91 2.50
0 -18 1 16.21 2.17
0 -18 2 135.61 6.24
0 -18 -2 139.76 6.98
0 -18 -2 145.89 7.06
0 -18 2 149.65 7.27
0 -18 -3 88.53 5.24
0 -18 -4 33.14 2.83
0 -18 -4 34.93 3.12
0 -18 -5 115.66 4.85
0 -18 -5 108.88 4.98
0 -17 0 1.00 1.14
0 -17 0 0.58 1.52
0 -17 1 35.88 4.07
0 -17 -1 37.77 4.09
0 -17 -2 7.84 2.12
0 -17 2 7.96 2.25
0 -17 -2 7.30 2.24
0 -17 2 6.20 1.88
0 -17 -3 46.07 4.03
0 -17 -3 42.21 4.04
0 -17 -3 49.09 4.25
0 -17 3 45.71 4.34
0 -17 3 43.84 4.15
0 -17 -4 58.37 4.34
0 -17 -4 57.13 4.44
0 -17 -4 51.46 4.27
0 -17 4 56.96 4.53
0 -17 -5 33.95 3.11
0 -17 -5 30.22 3.03
0 -17 -6 1.47 1.08
0 -16 0 503.57 17.46
0 -16 1 216.10 10.48
0 -16 -1 198.79 10.01
0 -16 1 207.51 9.95
0 -16 2 36.47 4.26
0 -16 -2 38.13 4.36
0 -16 3 46.61 4.72
0 -16 -3 54.30 4.87
0 -16 -3 49.93 4.57
0 -16 -4 220.39 9.84
0 -16 -4 230.20 9.85
0 -16 4 202.84 10.06
0 -16 4 233.58 9.56
0 -16 -4 223.11 9.91
0 -16 -5 149.30 7.55
0 -16 -5 158.17 7.63
0 -16 5 139.09 7.79
0 -16 5 165.05 7.59
0 -16 -5 150.71 7.63
0 -16 -6 210.20 8.39
0 -16 -6 192.72 8.08
0 -16 -7 69.41 4.01
0 -15 0 1.60 1.94
0 -15 -1 21.81 3.57
0 -15 1 24.22 3.61
0 -15 -1 20.68 2.84
0 -15 2 332.77 12.40
0 -15 2 310.76 13.65
0 -15 -3 22.98 3.58
0 -15 -3 22.74 3.44
0 -15 3 23.12 3.16
0 -15 3 23.94 3.77
0 -15 4 435.59 16.78
0 -15 4 475.23 15.80
0 -15 4 487.44 15.47
0 -15 -4 461.18 16.15
0 -15 -5 5.92 1.94
0 -15 -5 2.82 1.66
0 -15 5 4.14 2.01
0 -15 -5 2.51 1.79
0 -15 5 4.33 1.72
0 -15 5 5.62 1.73
0 -15 -6 160.90 7.93
0 -15 -6 158.97 7.87
0 -15 6 151.54 8.43
0 -15 6 164.23 7.83
0 -15 -6 158.19 7.94
0 -15 -7 21.72 2.74
0 -15 -8 -0.09 0.92
0 -14 0 181.63 9.51
0 -14 0 201.45 10.12
0 -14 -1 22.29 3.67
0 -14 1 16.30 3.11
0 -14 2 213.05 11.10
0 -14 -2 227.58 9.30
0 -14 2 237.04 10.26
0 -14 -2 246.30 11.12
0 -14 3 166.78 8.20
0 -14 3 157.57 8.35
0 -14 3 139.76 8.94
0 -14 -3 154.77 8.64
0 -14 3 155.67 7.98
0 -14 4 470.39 16.26
0 -14 4 473.55 15.80
0 -14 -4 465.89 16.44
0 -14 4 418.60 17.00
0 -14 4 473.54 15.70
0 -14 4 457.52 15.66
0 -14 -4 464.79 16.29
0 -14 -5 272.61 11.80
0 -14 -5 277.92 11.91
0 -14 5 280.94 11.35
0 -14 5 272.41 11.36
0 -14 5 285.56 11.81
0 -14 5 274.47 11.40
0 -14 -6 158.94 7.31
0 -14 -6 131.02 7.67
0 -14 -6 159.51 8.31
0 -14 6 144.51 7.73
0 -14 6 140.88 7.62
0 -14 6 153.36 7.93
0 -14 -6 149.72 8.18
0 -14 7 44.86 3.93
0 -14 -7 43.86 4.07
0 -14 -7 33.49 3.40
0 -14 -7 40.24 3.61
0 -14 -8 37.74 3.31
0 -14 -8 30.94 2.82
0 -14 -8 34.77 2.91
0 -13 0 -0.21 1.45
0 -13 -1 16.01 2.79
0 -13 1 14.10 2.95
0 -13 1 14.81 2.46
0 -13 2 105.72 6.15
0 -13 2 109.49 6.63
0 -13 -2 102.63 5.91
0 -13 -3 477.09 16.56
0 -13 3 475.16 15.65
0 -13 3 486.94 16.01
0 -13 3 484.56 16.44
0 -13 3 478.85 15.92
0 -13 -4 507.75 17.31
0 -13 -4 487.95 16.99
0 -13 4 509.90 16.90
0 -13 4 520.94 17.43
0 -13 4 505.71 16.94
0 -13 5 249.11 10.90
0 -13 5 240.67 10.84
0 -13 -5 241.64 11.01
0 -13 -5 240.75 11.09
0 -13 -5 228.59 10.78
0 -13 -5 211.73 9.59
0 -13 5 234.58 10.59
0 -13 6 63.10 5.26
0 -13 6 57.00 5.02
0 -13 -6 63.57 5.45
0 -13 -6 54.69 5.08
0 -13 6 66.98 5.41
0 -13 6 66.63 5.31
0 -13 -6 58.30 4.74
0 -13 7 84.86 5.79
0 -13 7 79.18 5.46
0 -13 7 80.11 5.61
0 -13 -7 72.75 5.39
0 -13 -7 70.73 4.97
0 -13 -7 71.24 5.44
0 -13 -7 70.69 5.58
0 -13 -7 70.00 5.29
0 -13 -8 34.38 3.39
0 -13 -8 33.08 3.49
0 -13 -8 27.15 3.13
0 -13 -9 58.83 3.70
0 -13 -9 66.98 3.99
0 -13 -9 55.95 3.64
0 -12 0 34.05 3.93
0 -12 1 56.66 5.20
0 -12 1 53.10 4.25
0 -12 -1 48.54 4.62
0 -12 -1 45.92 4.42
0 -12 1 58.30 4.75
0 -12 1 62.66 4.99
0 -12 2 67.04 4.72
0 -12 2 67.18 4.85
0 -12 2 66.66 5.03
0 -12 2 66.47 4.78
0 -12 -2 59.28 4.33
0 -12 2 65.76 5.34
0 -12 2 77.62 5.68
0 -12 -2 66.69 5.43
0 -12 3 85.38 5.80
0 -12 3 85.57 5.95
0 -12 3 84.43 6.00
0 -12 3 90.48 5.94
0 -12 3 85.21 5.69
0 -12 3 88.42 6.28
0 -12 -3 84.08 6.06
0 -12 -4 87.61 6.38
0 -12 4 83.35 6.17
0 -12 4 91.09 6.24
0 -12 4 84.93 6.06
0 -12 4 78.22 5.75
0 -12 -5 943.87 27.38
0 -12 5 1111.91 29.00
0 -12 5 1091.00 28.72
0 -12 -5 924.22 27.39
0 -12 -5 1087.05 28.91
0 -12 -5 1072.41 28.84
0 -12 -5 1007.67 27.28
0 -12 5 1141.29 29.20
0 -12 -6 386.64 14.64
0 -12 6 417.50 15.08
0 -12 6 429.98 15.19
0 -12 -6 358.38 14.36
0 -12 -6 421.99 15.51
0 -12 -6 410.55 15.36
0 -12 -6 401.97 15.15
0 -12 6 429.26 15.15
0 -12 6 412.94 15.09
0 -12 -6 417.99 14.59
0 -12 -7 203.66 9.25
0 -12 7 197.77 9.42
0 -12 7 193.07 9.20
0 -12 -7 181.45 9.25
0 -12 -7 177.15 9.25
0 -12 7 202.27 9.53
0 -12 7 211.21 9.73
0 -12 8 11.51 2.14
0 -12 8 12.11 2.24
0 -12 -8 12.77 2.53
0 -12 -8 13.33 2.54
0 -12 8 8.86 1.74
0 -12 -8 11.60 2.39
0 -12 -8 12.26 2.24
0 -12 -9 5.81 1.64
0 -12 -9 7.47 1.80
0 -12 -9 6.06 1.79
0 -12 9 5.25 1.24
0 -11 0 -0.15 1.05
0 -11 0 0.72 1.51
0 -11 0 0.74 0.95
0 -11 1 0.88 0.95
0 -11 1 1.30 1.09
0 -11 1 0.79 1.32
0 -11 1 0.49 1.27
0 -11 1 0.96 1.32
0 -11 -1 0.34 1.26
0 -11 -1 0.52 1.38
0 -11 1 0.88 0.85
0 -11 2 288.02 10.63
0 -11 2 293.99 10.60
0 -11 2 291.26 10.97
0 -11 2 301.63 10.81
0 -11 2 319.05 11.46
0 -11 -2 263.11 10.64
0 -11 -2 281.71 11.35
0 -11 2 296.83 11.33
0 -11 2 316.71 11.68
0 -11 3 264.00 10.76
0 -11 3 277.97 11.09
0 -11 3 278.11 11.09
0 -11 3 264.32 10.69
0 -11 3 263.70 10.49
0 -11 3 254.71 10.25
0 -11 3 273.32 10.62
0 -11 -3 250.66 9.28
0 -11 -3 262.94 10.82
0 -11 -3 247.74 9.48
0 -11 -4 126.55 7.22
0 -11 4 135.35 7.52
0 -11 4 138.91 7.64
0 -11 4 135.39 7.64
0 -11 4 140.75 7.65
0 -11 4 140.94 7.85
0 -11 -4 138.12 7.74
0 -11 -4 118.40 7.03
0 -11 4 134.55 7.42
0 -11 4 146.63 7.77
0 -11 -4 125.97 6.85
0 -11 -4 143.70 7.81
0 -11 -5 909.32 26.23
0 -11 5 960.21 26.15
0 -11 5 985.62 26.59
0 -11 -5 849.06 25.52
0 -11 -5 900.06 25.80
0 -11 5 1012.32 27.07
0 -11 5 964.61 26.30
0 -11 5 963.07 26.39
0 -11 -6 119.95 7.68
0 -11 -6 125.67 7.37
0 -11 -6 126.45 7.82
0 -11 -6 123.33 7.79
0 -11 6 130.37 7.71
0 -11 -6 94.52 6.92
0 -11 -6 108.59 7.29
0 -11 6 128.49 7.58
0 -11 6 131.75 7.80
0 -11 -7 112.89 7.48
0 -11 7 117.69 7.20
0 -11 7 121.58 7.14
0 -11 -7 112.35 7.40
0 -11 -7 120.03 7.69
0 -11 7 128.42 7.43
0 -11 7 121.90 7.34
0 -11 -7 110.35 7.09
0 -11 -7 109.05 7.31
0 -11 -7 105.21 7.23
0 -11 8 28.58 3.22
0 -11 -8 33.38 3.90
0 -11 8 32.66 3.65
0 -11 8 37.09 3.79
0 -11 -8 34.62 3.78
0 -11 -8 35.78 4.14
0 -11 -8 36.45 4.16
0 -11 -9 37.40 3.77
0 -11 -9 36.10 3.41
0 -11 -9 36.11 3.67
0 -11 -9 39.58 3.82
0 -11 9 40.16 3.23
0 -11 -10 10.96 1.81
0 -11 -10 11.39 1.86
0 -11 10 11.28 1.52
0 -10 0 720.87 20.34
0 -10 0 758.20 19.57
0 -10 0 715.81 18.56
0 -10 0 733.88 18.76
0 -10 -1 17.44 2.50
0 -10 1 16.61 2.20
0 -10 1 20.79 2.29
0 -10 1 21.03 2.51
0 -10 -1 18.47 2.25
0 -10 1 20.41 2.57
0 -10 1 23.31 2.74
0 -10 1 18.05 2.22
0 -10 1 19.13 2.20
0 -10 -2 238.87 9.79
0 -10 -2 219.96 8.02
0 -10 -2 215.82 8.96
0 -10 2 241.98 9.14
0 -10 2 252.75 9.13
0 -10 2 260.99 9.75
0 -10 2 239.71 9.06
0 -10 2 263.64 9.91
0 -10 3 211.86 9.07
0 -10 3 221.57 9.21
0 -10 3 231.40 9.49
0 -10 3 228.94 9.21
0 -10 3 217.17 8.96
0 -10 -3 196.87 8.49
0 -10 -3 189.99 7.90
0 -10 -3 202.61 8.59
0 -10 3 206.99 8.75
0 -10 3 215.36 9.01
0 -10 -3 205.80 9.02
0 -10 -3 203.86 8.53
0 -10 -4 1502.42 37.06
0 -10 4 1563.33 36.82
0 -10 4 1549.02 36.79
0 -10 4 1529.27 36.88
0 -10 4 1622.53 37.69
0 -10 4 1546.40 36.89
0 -10 -4 1463.48 36.35
0 -10 -4 1498.51 35.78
0 -10 4 1558.24 36.85
0 -10 4 1622.39 37.32
0 -10 -4 1490.68 36.85
0 -10 -4 1404.45 36.00
0 -10 -5 86.23 6.16
0 -10 5 98.25 6.23
0 -10 5 94.76 6.28
0 -10 5 95.78 6.34
0 -10 5 102.16 6.59
0 -10 -5 91.84 5.93
0 -10 -5 91.05 6.37
0 -10 5 99.48 6.45
0 -10 5 91.78 6.20
0 -10 -5 80.75 6.03
0 -10 -5 81.17 5.96
0 -10 -6 206.28 10.30
0 -10 6 227.68 10.17
0 -10 6 220.94 10.29
0 -10 -6 212.32 10.32
0 -10 6 211.60 10.00
0 -10 6 219.79 10.29
0 -10 -6 236.58 10.89
0 -10 -6 211.21 9.86
0 -10 -6 214.03 10.43
0 -10 -6 210.45 10.32
0 -10 -7 73.33 6.17
0 -10 -7 65.19 5.80
0 -10 -7 68.83 6.03
0 -10 -7 81.19 5.97
0 -10 7 78.02 5.81
0 -10 7 75.25 5.63
0 -10 -7 74.18 6.18
0 -10 -7 79.93 6.27
0 -10 7 81.09 5.93
0 -10 -8 31.44 3.83
0 -10 8 32.65 3.49
0 -10 8 39.34 4.02
0 -10 8 33.41 3.67
0 -10 8 35.00 3.78
0 -10 -9 13.77 2.58
0 -10 9 10.69 2.03
0 -10 -9 12.79 2.26
0 -10 9 11.70 1.98
0 -10 -9 13.09 2.67
0 -10 -9 12.83 2.60
0 -10 10 1.73 0.94
0 -10 -10 2.38 1.45
0 -10 -10 1.16 1.25
0 -9 0 0.55 0.95
0 -9 0 -0.34 1.04
0 -9 0 1.08 0.59
0 -9 0 2.25 0.99
0 -9 0 0.08 0.66
0 -9 0 0.47 0.79
0 -9 0 0.15 0.60
0 -9 0 0.16 0.59
0 -9 0 0.14 1.14
0 -9 -1 187.36 7.76
0 -9 1 180.46 6.85
0 -9 1 191.24 7.32
0 -9 1 193.07 7.47
0 -9 1 193.02 7.14
0 -9 -1 185.79 7.15
0 -9 1 195.05 7.66
0 -9 -1 193.46 7.17
0 -9 1 202.56 7.81
0 -9 2 41.73 3.57
0 -9 2 41.20 3.49
0 -9 2 42.98 3.29
0 -9 2 40.49 3.36
0 -9 -2 40.35 3.11
0 -9 2 46.15 3.45
0 -9 2 43.07 3.27
0 -9 -2 35.44 3.02
0 -9 -2 47.92 3.83
0 -9 -2 40.75 3.40
0 -9 -2 40.16 2.88
0 -9 3 103.50 5.75
0 -9 3 102.74 5.67
0 -9 3 109.00 5.69
0 -9 3 114.48 6.08
0 -9 3 104.77 5.75
0 -9 3 103.88 5.61
0 -9 3 110.56 5.92
0 -9 -3 99.18 4.86
0 -9 -3 104.48 5.92
0 -9 -3 97.38 5.44
0 -9 -3 102.90 5.19
0 -9 -4 1189.69 30.68
0 -9 4 1345.39 31.25
0 -9 4 1272.27 30.96
0 -9 4 1289.47 31.28
0 -9 4 1290.98 31.30
0 -9 4 1407.04 32.21
0 -9 -4 1283.41 31.60
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8 6 -1 67.80 4.24
-8 6 1 77.39 4.84
8 6 -1 61.75 4.06
-8 6 0 46.75 3.82
8 6 0 48.02 3.43
-8 6 -1 145.77 6.02
-8 6 -1 139.01 6.82
-8 6 -2 86.72 4.61
-8 6 -3 53.00 3.13
8 7 -8 46.73 2.78
8 7 -8 37.71 2.97
8 7 -7 111.87 5.91
8 7 -7 109.95 5.89
8 7 -7 114.56 5.97
8 7 -7 108.10 5.54
8 7 -6 45.78 3.58
8 7 -6 40.53 3.84
8 7 -6 39.35 3.86
8 7 -6 37.81 3.70
8 7 -5 84.83 5.05
8 7 -5 71.58 5.19
8 7 -5 69.34 5.20
8 7 -5 70.82 5.17
8 7 -4 12.69 2.21
8 7 -4 7.97 2.08
8 7 -4 8.46 2.16
8 7 -4 8.72 2.13
8 7 -3 170.04 7.56
8 7 -3 158.68 7.83
8 7 -3 157.82 7.73
8 7 -3 168.96 8.07
8 7 -2 29.08 3.01
8 7 -2 21.68 2.80
8 7 -2 25.19 3.00
8 7 -2 24.45 3.00
-8 7 1 220.27 8.39
8 7 -1 204.32 8.12
-8 7 0 36.53 3.27
-8 7 -1 5.96 1.48
-8 7 -1 9.38 1.69
-8 7 -2 14.38 1.84
8 8 -7 27.65 2.34
8 8 -7 21.75 2.18
8 8 -7 23.44 2.50
8 8 -6 17.68 2.49
8 8 -6 20.87 2.32
8 8 -6 16.78 2.43
8 8 -6 17.21 2.44
8 8 -5 53.24 4.28
8 8 -5 65.85 4.19
8 8 -5 61.96 4.60
8 8 -5 56.75 4.46
8 8 -4 37.66 3.67
8 8 -4 47.48 3.67
8 8 -4 42.90 3.87
8 8 -4 37.45 3.72
8 8 -3 23.87 2.97
8 8 -3 27.68 2.89
8 8 -3 24.26 2.93
8 8 -3 27.33 3.15
8 8 -2 12.57 2.06
8 8 -2 9.86 1.93
8 8 -2 9.64 1.95
-8 8 2 13.32 1.95
8 8 -2 9.08 2.01
8 8 -1 37.26 3.12
-8 8 1 36.38 3.12
8 8 0 21.29 2.25
-8 8 0 26.01 2.60
-8 8 -1 46.15 2.88
-8 8 -1 53.79 3.44
8 9 -6 7.43 1.66
8 9 -6 8.17 1.75
8 9 -6 8.32 1.43
8 9 -6 6.10 1.57
8 9 -5 18.89 2.49
8 9 -5 25.39 2.46
8 9 -5 20.02 2.58
8 9 -5 22.30 2.72
8 9 -4 29.16 3.06
8 9 -4 28.38 2.75
8 9 -4 26.08 2.92
8 9 -4 23.51 2.83
8 9 -3 99.00 5.55
8 9 -3 96.02 5.49
8 9 -3 94.70 5.42
8 9 -2 182.83 7.13
8 9 -2 157.35 6.98
-8 9 2 183.47 6.67
8 9 -2 154.41 7.04
8 9 -2 162.77 7.00
8 9 -1 39.96 3.03
-8 9 1 40.26 3.01
-8 9 0 169.85 6.22
8 9 0 123.68 5.37
8 10 -6 48.75 3.26
8 10 -5 1.54 0.94
8 10 -5 2.12 1.18
8 10 -4 28.66 2.82
8 10 -4 33.33 2.69
8 10 -4 28.15 2.81
8 10 -4 29.65 2.90
8 10 -3 105.69 5.44
8 10 -3 107.29 5.43
8 10 -3 109.59 5.56
8 10 -2 28.50 2.50
8 10 -2 21.39 2.38
8 10 -1 57.94 3.43
8 10 -1 48.91 3.16
8 11 -5 11.77 1.65
8 11 -4 39.78 2.59
8 11 -4 29.67 2.62
8 11 -3 35.27 2.55
8 11 -3 32.60 2.72
8 11 -2 88.80 4.06
8 11 -2 78.51 4.06
-9 -8 3 48.60 2.94
-9 -8 2 8.15 1.34
-9 -7 4 75.55 3.83
-9 -7 4 70.32 3.85
-9 -7 4 69.76 3.70
-9 -7 3 42.84 2.98
-9 -7 3 39.63 2.86
-9 -7 2 136.11 5.50
-9 -7 2 129.88 5.47
-9 -7 1 97.62 4.28
-9 -7 1 101.46 4.55
-9 -6 5 8.59 1.44
-9 -6 4 27.69 2.53
-9 -6 4 24.39 2.29
-9 -6 3 120.82 5.42
-9 -6 3 107.96 5.09
-9 -6 2 7.01 1.62
-9 -6 2 6.64 1.45
-9 -6 1 61.35 3.51
-9 -6 1 56.65 3.54
-9 -6 0 40.40 2.84
-9 -5 5 59.17 3.53
-9 -5 4 192.27 7.07
-9 -5 4 165.06 6.52
-9 -5 3 100.75 5.08
-9 -5 3 85.05 4.58
-9 -5 2 238.10 8.09
-9 -5 2 193.43 7.59
-9 -5 1 46.90 3.23
-9 -5 1 41.56 3.16
-9 -5 0 66.87 3.84
-9 -4 6 1.11 0.84
-9 -4 5 9.64 1.73
-9 -4 4 33.96 2.99
9 -4 -4 28.98 2.67
9 -4 -3 14.96 1.99
-9 -4 3 17.20 2.41
9 -4 -3 15.68 2.09
-9 -4 3 16.55 2.09
9 -4 -2 4.72 1.33
-9 -4 2 3.51 1.30
-9 -4 2 7.06 1.73
9 -4 -2 4.70 1.24
-9 -4 1 4.20 1.48
-9 -4 1 3.43 1.34
-9 -4 1 3.28 1.13
-9 -4 0 5.38 1.37
-9 -4 0 5.55 1.32
-9 -4 -1 44.60 2.91
9 -3 -7 81.70 4.01
9 -3 -6 79.17 4.26
9 -3 -6 71.48 4.12
-9 -3 6 77.06 3.84
9 -3 -5 252.49 8.83
9 -3 -5 261.99 9.04
9 -3 -4 110.67 5.50
9 -3 -4 121.38 5.80
-9 -3 3 80.64 4.61
9 -3 -3 95.75 5.00
9 -3 -3 95.10 5.10
-9 -3 2 30.27 2.87
9 -3 -2 33.96 2.99
9 -3 -2 32.66 2.88
9 -3 -1 85.06 4.41
-9 -3 1 79.33 4.55
-9 -3 1 78.05 4.25
-9 -3 1 89.32 4.77
9 -3 -1 78.84 4.33
-9 -3 0 64.70 3.98
9 -3 0 64.98 3.60
-9 -3 0 69.12 3.98
-9 -3 -1 11.47 1.62
-9 -3 -1 12.50 1.69
9 -2 -7 38.50 2.84
9 -2 -6 14.64 1.97
9 -2 -6 15.02 2.04
-9 -2 6 13.15 1.75
9 -2 -5 34.26 3.02
9 -2 -5 23.94 2.66
9 -2 -4 16.05 2.25
9 -2 -4 17.09 2.32
9 -2 -3 24.94 2.66
9 -2 -3 25.86 2.75
9 -2 -2 34.90 3.07
-9 -2 2 32.74 3.03
9 -2 -2 32.79 2.95
-9 -2 1 29.33 2.66
-9 -2 1 31.11 2.76
9 -2 -1 33.57 2.87
-9 -2 1 29.97 2.84
9 -2 -1 34.56 2.89
-9 -2 0 11.27 1.78
9 -2 0 11.94 1.68
-9 -2 0 10.21 1.69
-9 -2 0 8.86 1.61
-9 -2 -1 64.76 3.74
9 -1 -7 132.97 5.18
9 -1 -7 126.95 5.54
9 -1 -6 124.62 5.80
9 -1 -6 121.32 5.78
9 -1 -5 234.65 8.69
9 -1 -5 231.43 8.78
9 -1 -4 97.16 5.32
9 -1 -4 97.47 5.45
9 -1 -3 81.95 4.84
9 -1 -3 83.13 4.95
9 -1 -2 43.90 3.45
9 -1 -2 47.39 3.64
-9 -1 1 73.27 4.25
-9 -1 1 78.37 4.37
9 -1 -1 73.91 4.32
9 -1 -1 78.08 4.42
-9 -1 1 73.09 4.34
-9 -1 0 19.72 2.29
-9 -1 0 17.95 2.23
9 -1 0 19.17 2.13
-9 -1 0 17.71 2.12
-9 -1 -1 26.98 2.49
9 0 -7 17.27 2.07
9 0 -7 16.26 1.85
9 0 -7 13.61 1.98
9 0 -7 18.39 2.08
9 0 -6 -0.23 1.06
9 0 -6 0.46 1.07
9 0 -6 2.23 1.12
9 0 -6 1.82 1.11
9 0 -6 1.94 1.17
9 0 -6 1.73 1.02
9 0 -5 4.33 1.44
9 0 -5 2.32 1.31
9 0 -5 1.17 1.17
9 0 -5 1.49 1.14
9 0 -4 24.87 2.80
9 0 -4 25.13 2.81
9 0 -3 53.72 3.97
9 0 -3 53.86 3.94
9 0 -2 0.49 1.10
9 0 -2 1.19 1.24
-9 0 1 37.47 3.09
-9 0 1 40.88 3.20
9 0 -1 37.59 3.08
9 0 -1 38.17 3.11
-9 0 0 46.55 3.37
-9 0 0 49.48 3.46
9 0 0 46.70 3.24
-9 0 -1 6.83 1.49
9 1 -7 144.08 5.63
9 1 -7 150.80 5.88
9 1 -7 131.22 5.72
9 1 -6 73.16 4.41
9 1 -6 75.70 4.63
9 1 -6 92.76 4.57
9 1 -6 93.26 4.94
9 1 -6 97.85 4.97
9 1 -6 80.41 4.67
9 1 -5 224.48 8.34
9 1 -5 239.09 8.37
9 1 -5 175.53 7.41
9 1 -5 177.01 7.50
9 1 -4 116.83 5.98
9 1 -4 119.25 5.88
9 1 -3 75.67 4.69
9 1 -3 78.57 4.73
9 1 -2 51.87 3.75
9 1 -2 57.32 3.96
-9 1 1 75.56 4.34
-9 1 1 76.50 4.40
9 1 -1 78.62 4.45
9 1 -1 77.92 4.43
-9 1 0 19.16 2.28
-9 1 0 20.11 2.30
9 1 0 19.60 2.15
-9 1 -1 27.79 2.50
9 2 -7 39.36 2.79
9 2 -7 41.42 2.92
9 2 -7 33.21 2.77
9 2 -6 12.17 1.82
9 2 -6 15.41 2.04
9 2 -6 14.29 2.01
9 2 -6 11.13 1.96
9 2 -6 11.48 1.92
9 2 -5 22.89 2.58
9 2 -5 28.26 2.78
9 2 -5 27.26 2.74
9 2 -5 19.51 2.37
9 2 -5 31.48 2.73
9 2 -4 18.50 2.42
9 2 -4 19.67 2.50
9 2 -3 22.31 2.63
9 2 -3 27.45 2.78
9 2 -2 40.36 3.27
9 2 -2 36.65 3.14
-9 2 1 31.20 2.75
-9 2 1 32.89 2.77
9 2 -1 27.30 2.63
9 2 -1 32.59 2.80
-9 2 0 13.81 1.91
-9 2 0 12.92 1.90
9 2 0 11.90 1.72
-9 2 -1 69.56 3.81
9 3 -7 84.52 4.09
9 3 -7 93.93 4.27
9 3 -6 59.69 4.04
9 3 -6 75.73 4.06
9 3 -6 80.73 4.28
9 3 -6 79.46 4.19
9 3 -6 60.39 4.01
9 3 -5 223.36 8.81
9 3 -5 278.36 9.20
9 3 -5 303.10 9.22
9 3 -5 222.94 8.73
9 3 -5 295.31 9.30
9 3 -4 108.11 5.30
9 3 -4 112.54 5.11
9 3 -4 74.85 4.51
9 3 -4 79.69 4.67
9 3 -4 107.99 5.25
9 3 -3 85.30 4.80
9 3 -3 89.17 4.78
9 3 -2 35.44 3.02
-9 3 2 32.96 2.70
9 3 -2 37.69 3.07
9 3 -1 77.01 4.27
9 3 -1 84.60 4.39
-9 3 1 89.12 4.54
-9 3 1 82.99 4.31
9 3 0 62.52 3.55
-9 3 0 68.80 3.88
-9 3 0 63.62 3.72
-9 3 -1 12.04 1.60
9 4 -7 13.16 1.63
9 4 -6 1.90 0.90
9 4 -6 1.37 0.93
9 4 -5 7.97 1.65
9 4 -5 7.10 1.56
9 4 -5 10.80 1.63
9 4 -5 9.48 1.64
9 4 -5 9.26 1.57
9 4 -4 33.52 2.78
9 4 -4 28.71 2.64
9 4 -4 27.32 2.52
9 4 -3 18.95 2.17
9 4 -3 15.64 2.04
9 4 -2 2.62 1.15
9 4 -2 2.82 1.13
-9 4 2 2.76 1.09
9 4 -1 2.92 1.04
9 4 -1 2.29 0.96
-9 4 1 3.00 1.15
-9 4 1 3.02 1.12
-9 4 0 5.10 1.25
9 4 0 7.59 1.32
-9 4 -1 54.06 3.03
9 5 -6 127.52 5.21
9 5 -5 53.59 3.38
9 5 -5 50.42 3.06
9 5 -4 169.63 6.37
9 5 -4 151.96 5.96
9 5 -3 89.34 4.32
-9 5 2 192.68 6.67
9 5 -2 196.99 6.77
-9 5 1 41.63 2.84
9 5 -1 42.60 2.71
-9 5 0 67.48 3.54
9 6 -6 47.23 2.84
9 6 -5 11.68 1.62
9 6 -4 21.70 2.13
9 6 -3 105.04 4.64
-9 6 2 10.10 1.43
-9 6 1 50.13 3.01
-9 6 0 44.77 2.67
9 7 -5 107.91 4.43
9 7 -4 67.76 3.46
9 7 -4 52.33 3.22
9 7 -3 32.03 2.33
0 0 0 0.00 0.00
TITL 18C6_BA_DMSA_100K_auto in P2(1)
REM P2(1) (#4 in standard setting)
CELL 1.54184 7.997913 16.296320 10.523509 90.0000 105.6833 90.0000
ZERR 19.00 0.000107 0.000192 0.000126 0.0000 0.0013 0.0000
LATT -1
SYMM -x, y+1/2,-z
SFAC C H N O S
UNIT 19.00 19.00 19.00 19.00 19.00
REM CrysAlisPro recorded range (K): Min=99.8; max=100.1; aver:100.0
TEMP -173
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 66983
_shelx_res_file
;
TITL 18c6_ba_dmsa_100k_auto_a.res in P2(1)
18c6_ba_dmsa_100k_auto.res
created by SHELXL-2018/3 at 15:46:13 on 09-Jan-2025
REM Old TITL 18C6_BA_DMSA_100K_auto in P2(1)
REM SHELXT solution in P2(1): R1 0.077, Rweak 0.033, Alpha 0.003
REM 1.114 for 10 systematic absences, Orientation as input
REM Flack x = 0.011 ( 0.009 ) from 1789 Parsons' quotients
REM Formula found by SHELXT: C8 N1 O8 S1
CELL 1.54184 7.997913 16.29632 10.523509 90 105.6833 90
ZERR 2 0.000107 0.000192 0.000126 0 0.0013 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H N O S
UNIT 42 80 4 20 4
ISOR 0.01 0.01 C21A C21B
SADI S2 O9A S2 O9B
L.S. 5
PLAN 5
SIZE 0.2 0.18 0.1
TEMP -173
CONF
HTAB N1 O3
HTAB N1 O5
HTAB N1 O1
BOND $H
Htab
MORE -1
fmap 2
acta
REM
REM
REM
WGHT 0.041100 0.160100
EXTI 0.001047
FVAR 0.80512
C1 1 0.270526 0.488816 0.153094 11.00000 0.05843 0.02185 =
0.01619 0.00004 0.00575 -0.00635
AFIX 23
H1A 2 0.244327 0.460375 0.066824 11.00000 -1.20000
H1B 2 0.327415 0.541719 0.144637 11.00000 -1.20000
AFIX 0
C2 1 0.107022 0.503825 0.191045 11.00000 0.04692 0.02353 =
0.01959 0.00053 -0.00456 -0.00527
AFIX 23
H2A 2 0.025442 0.536266 0.121718 11.00000 -1.20000
H2B 2 0.050881 0.450963 0.200991 11.00000 -1.20000
AFIX 0
C3 1 -0.001602 0.569907 0.354000 11.00000 0.02731 0.02646 =
0.03324 0.00786 0.00120 0.00280
AFIX 23
H3A 2 -0.059527 0.520093 0.375313 11.00000 -1.20000
H3B 2 -0.085032 0.599809 0.282277 11.00000 -1.20000
AFIX 0
C4 1 0.055703 0.623449 0.473439 11.00000 0.03090 0.02174 =
0.03692 0.00484 0.00931 0.00576
AFIX 23
H4A 2 0.124865 0.670010 0.454629 11.00000 -1.20000
H4B 2 -0.046965 0.645862 0.497091 11.00000 -1.20000
AFIX 0
C5 1 0.210982 0.622613 0.700041 11.00000 0.03400 0.02417 =
0.03078 -0.00750 0.01225 -0.00017
AFIX 23
H5A 2 0.107429 0.643996 0.723628 11.00000 -1.20000
H5B 2 0.282793 0.669836 0.687564 11.00000 -1.20000
AFIX 0
C6 1 0.313962 0.568237 0.808579 11.00000 0.03290 0.03084 =
0.02501 -0.00647 0.01422 -0.00483
AFIX 23
H6A 2 0.336314 0.596879 0.894505 11.00000 -1.20000
H6B 2 0.248221 0.517383 0.813360 11.00000 -1.20000
AFIX 0
C7 1 0.582587 0.497003 0.878668 11.00000 0.03806 0.02459 =
0.01677 0.00251 0.00309 -0.00570
AFIX 23
H7A 2 0.521910 0.444838 0.885003 11.00000 -1.20000
H7B 2 0.610111 0.524413 0.965827 11.00000 -1.20000
AFIX 0
C8 1 0.746208 0.480266 0.839992 11.00000 0.02986 0.02454 =
0.02311 0.00303 -0.00304 -0.00623
AFIX 23
H8A 2 0.802214 0.532591 0.826901 11.00000 -1.20000
H8B 2 0.828389 0.448884 0.910472 11.00000 -1.20000
AFIX 0
C9 1 0.852098 0.416387 0.674088 11.00000 0.01927 0.03545 =
0.03577 0.00951 0.00641 0.00012
AFIX 23
H9A 2 0.941136 0.387898 0.743948 11.00000 -1.20000
H9B 2 0.902890 0.468090 0.651991 11.00000 -1.20000
AFIX 0
C10 1 0.797228 0.363153 0.554448 11.00000 0.02563 0.02603 =
0.04274 0.00504 0.01579 0.00364
AFIX 23
H10A 2 0.900669 0.339956 0.532912 11.00000 -1.20000
H10B 2 0.725179 0.317170 0.571274 11.00000 -1.20000
AFIX 0
C11 1 0.650858 0.366568 0.326856 11.00000 0.04058 0.03224 =
0.03588 -0.01036 0.02117 -0.00218
AFIX 23
H11A 2 0.582481 0.317628 0.337370 11.00000 -1.20000
H11B 2 0.755550 0.348011 0.301931 11.00000 -1.20000
AFIX 0
C12 1 0.543794 0.421847 0.221853 11.00000 0.04829 0.03982 =
0.02514 -0.00689 0.01906 -0.00878
AFIX 23
H12A 2 0.607582 0.473476 0.218237 11.00000 -1.20000
H12B 2 0.520459 0.394679 0.134666 11.00000 -1.20000
AFIX 0
O1 4 0.384005 0.439326 0.252228 11.00000 0.04060 0.02830 =
0.01907 -0.00017 0.00950 -0.00408
O2 4 0.148536 0.547691 0.313120 11.00000 0.03132 0.02681 =
0.02061 -0.00158 -0.00021 -0.00097
O3 4 0.158570 0.575878 0.580842 11.00000 0.02959 0.01993 =
0.02442 -0.00080 0.00737 0.00316
O4 4 0.474318 0.548675 0.780712 11.00000 0.02975 0.02640 =
0.01901 0.00212 0.00857 -0.00047
O5 4 0.702635 0.433894 0.719804 11.00000 0.02174 0.02731 =
0.02375 0.00074 0.00309 -0.00175
O6 4 0.699976 0.411539 0.447207 11.00000 0.03458 0.02537 =
0.02805 -0.00073 0.01277 -0.00040
C13 1 0.242564 0.387368 0.540928 11.00000 0.02255 0.02022 =
0.02532 0.00000 0.00841 -0.00122
AFIX 23
H13A 2 0.127238 0.401267 0.481654 11.00000 -1.20000
H13B 2 0.233177 0.388615 0.632804 11.00000 -1.20000
AFIX 0
C14 1 0.292133 0.302171 0.509405 11.00000 0.02059 0.01922 =
0.02146 0.00026 0.00701 -0.00282
C15 1 0.238089 0.272128 0.380824 11.00000 0.02921 0.02178 =
0.02094 0.00162 0.00379 -0.00368
AFIX 43
H15 2 0.168600 0.305325 0.312499 11.00000 -1.20000
AFIX 0
C16 1 0.285550 0.193921 0.352493 11.00000 0.03587 0.02676 =
0.02156 -0.00492 0.00668 -0.00592
AFIX 43
H16 2 0.248603 0.173647 0.264697 11.00000 -1.20000
AFIX 0
C17 1 0.386612 0.145183 0.451612 11.00000 0.03275 0.02245 =
0.03647 -0.00517 0.01187 0.00082
AFIX 43
H17 2 0.419420 0.091698 0.431646 11.00000 -1.20000
AFIX 0
C18 1 0.439952 0.174359 0.579935 11.00000 0.03020 0.02663 =
0.02948 0.00206 0.00211 0.00619
AFIX 43
H18 2 0.509043 0.140855 0.647998 11.00000 -1.20000
AFIX 0
C19 1 0.392205 0.252762 0.608959 11.00000 0.02561 0.02656 =
0.02150 -0.00119 0.00398 0.00020
AFIX 43
H19 2 0.428070 0.272607 0.697050 11.00000 -1.20000
AFIX 0
N1 3 0.372019 0.450479 0.525573 11.00000 0.02358 0.01735 =
0.01854 -0.00163 0.00446 -0.00176
C20 1 0.234742 0.739408 0.130534 11.00000 0.02615 0.03370 =
0.02648 -0.00525 0.00254 0.00559
AFIX 137
H20A 2 0.183749 0.716567 0.197703 11.00000 -1.50000
H20B 2 0.282658 0.793887 0.158428 11.00000 -1.50000
H20C 2 0.327648 0.703197 0.119513 11.00000 -1.50000
AFIX 0
PART 1
C21A 1 -0.340757 0.709410 0.007183 10.56000 0.03445 0.04421 =
0.04747 -0.01109 0.01287 -0.00752
AFIX 137
H21A 2 -0.422670 0.733561 -0.070317 10.56000 -1.50000
H21B 2 -0.404679 0.687883 0.067353 10.56000 -1.50000
H21C 2 -0.276976 0.664672 -0.020878 10.56000 -1.50000
AFIX 0
PART 2
C21B 1 -0.363001 0.725448 -0.033450 10.44000 0.02281 0.04597 =
0.06592 -0.03711 0.01934 -0.01857
AFIX 137
H21D 2 -0.314846 0.672678 -0.050994 10.44000 -1.50000
H21E 2 -0.400402 0.756839 -0.115701 10.44000 -1.50000
H21F 2 -0.462775 0.715850 0.001923 10.44000 -1.50000
AFIX 0
PART 0
N2 3 -0.069792 0.810105 0.001574 11.00000 0.02583 0.01840 =
0.02147 0.00116 0.00469 0.00125
O7 4 0.007090 0.665438 -0.054233 11.00000 0.03192 0.02415 =
0.02874 -0.00626 0.00833 -0.00118
O8 4 0.153534 0.786346 -0.112469 11.00000 0.04436 0.04165 =
0.02991 0.00066 0.02008 -0.00595
PART 1
O9A 4 -0.105469 0.742010 0.209189 10.85700 0.04306 0.02845 =
0.03620 0.01226 0.02187 0.00905
PART 0
O10 4 -0.289941 0.856020 0.107124 11.00000 0.03156 0.02785 =
0.03144 -0.00295 0.00757 0.00811
S1 5 0.073286 0.747630 -0.020524 11.00000 0.02373 0.02428 =
0.01834 -0.00186 0.00668 -0.00054
S2 5 -0.196866 0.783261 0.086782 11.00000 0.02472 0.02018 =
0.03077 -0.00168 0.01067 0.00109
PART 2
O9B 4 -0.149661 0.722252 0.181046 10.14300 0.04800 0.01166 =
0.03121 -0.00059 0.02211 -0.00692
PART 0
H1C 2 0.476645 0.444192 0.585631 11.00000 0.02061
H1D 2 0.329045 0.498736 0.537681 11.00000 0.02966
H1E 2 0.381618 0.446404 0.440886 11.00000 0.03305
HKLF 4
REM 18c6_ba_dmsa_100k_auto_a.res in P2(1)
REM wR2 = 0.0668, GooF = S = 1.080, Restrained GooF = 1.083 for all data
REM R1 = 0.0251 for 4939 Fo > 4sig(Fo) and 0.0254 for all 5016 data
REM 350 parameters refined using 14 restraints
END
WGHT 0.0411 0.1601
REM Instructions for potential hydrogen bonds
EQIV $1 -x, y-1/2, -z
HTAB C1 O10_$1
HTAB C3 O9A
HTAB C3 O9B
EQIV $2 -x, y-1/2, -z+1
HTAB C7 O10_$2
EQIV $3 -x+1, y-1/2, -z+1
HTAB C9 S2_$3
EQIV $4 -x+1, y-1/2, -z
HTAB C11 O8_$4
HTAB C20 O9A
HTAB C20 O9B
EQIV $5 -x+1, y+1/2, -z+1
HTAB C20 O5_$5
HTAB C21A O7
HTAB C21B O7
HTAB N1 O5
HTAB N1 O3
HTAB N1 O1
REM Highest difference peak 0.181, deepest hole -0.222, 1-sigma level 0.034
Q1 1 -0.0265 0.7785 -0.0273 11.00000 0.05 0.18
Q2 1 -0.0910 0.7790 0.0794 11.00000 0.05 0.15
Q3 1 -0.1475 0.8159 -0.0230 11.00000 0.05 0.14
Q4 1 -0.2969 0.7538 0.0394 11.00000 0.05 0.13
Q5 1 0.1992 0.7569 0.0524 11.00000 0.05 0.13
;
_shelx_res_checksum 4732
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
C C1 0.2705(4) 0.48882(15) 0.1531(2) 0.0330(6) Uani d 1 . .
H H1A 0.244327 0.460375 0.066824 0.040 Uiso calc 1 . .
H H1B 0.327415 0.541719 0.144637 0.040 Uiso calc 1 . .
C C2 0.1070(4) 0.50383(15) 0.1910(2) 0.0326(6) Uani d 1 . .
H H2A 0.025442 0.536266 0.121718 0.039 Uiso calc 1 . .
H H2B 0.050881 0.450963 0.200991 0.039 Uiso calc 1 . .
C C3 -0.0016(3) 0.56991(15) 0.3540(3) 0.0304(5) Uani d 1 . .
H H3A -0.059527 0.520093 0.375313 0.036 Uiso calc 1 . .
H H3B -0.085032 0.599809 0.282277 0.036 Uiso calc 1 . .
C C4 0.0557(3) 0.62345(15) 0.4734(2) 0.0298(5) Uani d 1 . .
H H4A 0.124865 0.670010 0.454629 0.036 Uiso calc 1 . .
H H4B -0.046965 0.645862 0.497091 0.036 Uiso calc 1 . .
C C5 0.2110(3) 0.62261(15) 0.7000(2) 0.0290(5) Uani d 1 . .
H H5A 0.107429 0.643996 0.723628 0.035 Uiso calc 1 . .
H H5B 0.282793 0.669836 0.687564 0.035 Uiso calc 1 . .
C C6 0.3140(3) 0.56824(15) 0.8086(2) 0.0283(5) Uani d 1 . .
H H6A 0.336314 0.596879 0.894505 0.034 Uiso calc 1 . .
H H6B 0.248221 0.517383 0.813360 0.034 Uiso calc 1 . .
C C7 0.5826(3) 0.49700(15) 0.8787(2) 0.0273(5) Uani d 1 . .
H H7A 0.521910 0.444838 0.885003 0.033 Uiso calc 1 . .
H H7B 0.610111 0.524413 0.965827 0.033 Uiso calc 1 . .
C C8 0.7462(3) 0.48027(15) 0.8400(2) 0.0278(5) Uani d 1 . .
H H8A 0.802214 0.532591 0.826901 0.033 Uiso calc 1 . .
H H8B 0.828389 0.448884 0.910472 0.033 Uiso calc 1 . .
C C9 0.8521(3) 0.41639(17) 0.6741(2) 0.0304(5) Uani d 1 . .
H H9A 0.941136 0.387898 0.743948 0.036 Uiso calc 1 . .
H H9B 0.902890 0.468090 0.651991 0.036 Uiso calc 1 . .
C C10 0.7972(3) 0.36315(16) 0.5544(3) 0.0302(5) Uani d 1 . .
H H10A 0.900669 0.339956 0.532912 0.036 Uiso calc 1 . .
H H10B 0.725179 0.317170 0.571274 0.036 Uiso calc 1 . .
C C11 0.6509(4) 0.36657(17) 0.3269(3) 0.0341(6) Uani d 1 . .
H H11A 0.582481 0.317628 0.337370 0.041 Uiso calc 1 . .
H H11B 0.755550 0.348011 0.301931 0.041 Uiso calc 1 . .
C C12 0.5438(4) 0.42185(18) 0.2219(2) 0.0360(6) Uani d 1 . .
H H12A 0.607582 0.473476 0.218237 0.043 Uiso calc 1 . .
H H12B 0.520459 0.394679 0.134666 0.043 Uiso calc 1 . .
O O1 0.3840(2) 0.43933(10) 0.25223(16) 0.0290(4) Uani d 1 . .
O O2 0.1485(2) 0.54769(10) 0.31312(15) 0.0277(4) Uani d 1 . .
O O3 0.1586(2) 0.57588(10) 0.58084(15) 0.0246(3) Uani d 1 . .
O O4 0.4743(2) 0.54867(10) 0.78071(15) 0.0247(3) Uani d 1 . .
O O5 0.7026(2) 0.43389(10) 0.71980(15) 0.0249(3) Uani d 1 . .
O O6 0.7000(2) 0.41154(11) 0.44721(16) 0.0285(4) Uani d 1 . .
C C13 0.2426(3) 0.38737(13) 0.5409(2) 0.0223(4) Uani d 1 . .
H H13A 0.127238 0.401267 0.481654 0.027 Uiso calc 1 . .
H H13B 0.233177 0.388615 0.632804 0.027 Uiso calc 1 . .
C C14 0.2921(3) 0.30217(13) 0.5094(2) 0.0202(4) Uani d 1 . .
C C15 0.2381(3) 0.27213(14) 0.3808(2) 0.0246(5) Uani d 1 . .
H H15 0.168600 0.305325 0.312499 0.029 Uiso calc 1 . .
C C16 0.2855(3) 0.19392(15) 0.3525(2) 0.0283(5) Uani d 1 . .
H H16 0.248603 0.173647 0.264697 0.034 Uiso calc 1 . .
C C17 0.3866(3) 0.14518(15) 0.4516(3) 0.0301(5) Uani d 1 . .
H H17 0.419420 0.091698 0.431646 0.036 Uiso calc 1 . .
C C18 0.4400(3) 0.17436(16) 0.5799(2) 0.0299(5) Uani d 1 . .
H H18 0.509043 0.140855 0.647998 0.036 Uiso calc 1 . .
C C19 0.3922(3) 0.25276(16) 0.6090(2) 0.0250(4) Uani d 1 . .
H H19 0.428070 0.272607 0.697050 0.030 Uiso calc 1 . .
N N1 0.3720(3) 0.45048(12) 0.52557(19) 0.0201(4) Uani d 1 . .
C C20 0.2347(3) 0.73941(17) 0.1305(2) 0.0297(5) Uani d 1 . .
H H20A 0.183749 0.716567 0.197703 0.044 Uiso calc 1 . .
H H20B 0.282658 0.793887 0.158428 0.044 Uiso calc 1 . .
H H20C 0.327648 0.703197 0.119513 0.044 Uiso calc 1 . .
C C21A -0.3408(19) 0.7094(9) 0.0072(11) 0.042(2) Uani d 0.56 A 1
H H21A -0.422670 0.733561 -0.070317 0.063 Uiso calc 0.56 A 1
H H21B -0.404679 0.687883 0.067353 0.063 Uiso calc 0.56 A 1
H H21C -0.276976 0.664672 -0.020878 0.063 Uiso calc 0.56 A 1
C C21B -0.363(2) 0.7254(10) -0.0334(14) 0.043(3) Uani d 0.44 A 2
H H21D -0.314846 0.672678 -0.050994 0.065 Uiso calc 0.44 A 2
H H21E -0.400402 0.756839 -0.115701 0.065 Uiso calc 0.44 A 2
H H21F -0.462775 0.715850 0.001923 0.065 Uiso calc 0.44 A 2
N N2 -0.0698(2) 0.81010(11) 0.00157(18) 0.0222(4) Uani d 1 . .
O O7 0.0071(2) 0.66544(11) -0.05423(16) 0.0282(4) Uani d 1 . .
O O8 0.1535(2) 0.78635(13) -0.11247(17) 0.0367(4) Uani d 1 . .
O O9A -0.1055(6) 0.7420(2) 0.2092(4) 0.0337(9) Uani d 0.857 A 1
O O10 -0.2899(2) 0.85602(11) 0.10712(17) 0.0305(4) Uani d 1 . .
S S1 0.07329(6) 0.74763(3) -0.02052(5) 0.02192(13) Uani d 1 . .
S S2 -0.19687(7) 0.78326(3) 0.08678(6) 0.02461(14) Uani d 1 . .
O O9B -0.150(4) 0.7223(13) 0.181(2) 0.028(5) Uani d 0.143 A 2
H H1C 0.477(4) 0.4442(17) 0.586(3) 0.021(6) Uiso d 1 . .
H H1D 0.329(4) 0.499(2) 0.538(3) 0.030(7) Uiso d 1 . .
H H1E 0.382(4) 0.4464(18) 0.441(3) 0.033(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
C1 0.0584(17) 0.0219(12) 0.0162(10) -0.0063(11) 0.0057(11) 0.0000(9)
C2 0.0469(15) 0.0235(12) 0.0196(11) -0.0053(10) -0.0046(10) 0.0005(9)
C3 0.0273(12) 0.0265(12) 0.0332(13) 0.0028(10) 0.0012(10) 0.0079(10)
C4 0.0309(12) 0.0217(12) 0.0369(14) 0.0058(10) 0.0093(11) 0.0048(10)
C5 0.0340(12) 0.0242(12) 0.0308(12) -0.0002(10) 0.0123(10) -0.0075(10)
C6 0.0329(13) 0.0308(13) 0.0250(11) -0.0048(10) 0.0142(10) -0.0065(9)
C7 0.0381(13) 0.0246(11) 0.0168(10) -0.0057(10) 0.0031(9) 0.0025(8)
C8 0.0299(12) 0.0245(12) 0.0231(11) -0.0062(10) -0.0030(9) 0.0030(9)
C9 0.0193(11) 0.0355(13) 0.0358(13) 0.0001(10) 0.0064(10) 0.0095(11)
C10 0.0256(12) 0.0260(12) 0.0427(14) 0.0036(9) 0.0158(10) 0.0050(11)
C11 0.0406(14) 0.0322(13) 0.0359(13) -0.0022(11) 0.0212(11) -0.0104(11)
C12 0.0483(16) 0.0398(15) 0.0251(12) -0.0088(12) 0.0191(11) -0.0069(11)
O1 0.0406(10) 0.0283(9) 0.0191(8) -0.0041(7) 0.0095(7) -0.0002(7)
O2 0.0313(8) 0.0268(9) 0.0206(7) -0.0010(7) -0.0002(6) -0.0016(6)
O3 0.0296(8) 0.0199(8) 0.0244(8) 0.0032(6) 0.0074(6) -0.0008(6)
O4 0.0297(8) 0.0264(8) 0.0190(7) -0.0005(7) 0.0086(6) 0.0021(6)
O5 0.0217(8) 0.0273(8) 0.0238(8) -0.0017(6) 0.0031(6) 0.0007(7)
O6 0.0346(9) 0.0254(9) 0.0280(9) -0.0004(7) 0.0128(7) -0.0007(7)
C13 0.0225(11) 0.0202(11) 0.0253(11) -0.0012(9) 0.0084(9) 0.0000(8)
C14 0.0206(10) 0.0192(11) 0.0215(10) -0.0028(8) 0.0070(8) 0.0003(8)
C15 0.0292(11) 0.0218(12) 0.0209(10) -0.0037(9) 0.0038(9) 0.0016(8)
C16 0.0359(13) 0.0268(12) 0.0216(11) -0.0059(10) 0.0067(10) -0.0049(9)
C17 0.0327(13) 0.0225(12) 0.0365(13) 0.0008(10) 0.0119(10) -0.0052(10)
C18 0.0302(12) 0.0266(12) 0.0295(12) 0.0062(10) 0.0021(10) 0.0021(10)
C19 0.0256(10) 0.0266(11) 0.0215(10) 0.0002(10) 0.0040(8) -0.0012(9)
N1 0.0236(10) 0.0174(9) 0.0185(9) -0.0018(7) 0.0045(8) -0.0016(7)
C20 0.0261(11) 0.0337(13) 0.0265(11) 0.0056(10) 0.0025(9) -0.0052(10)
C21A 0.034(4) 0.044(5) 0.047(5) -0.008(3) 0.013(4) -0.011(4)
C21B 0.023(5) 0.046(7) 0.066(8) -0.019(5) 0.019(5) -0.037(6)
N2 0.0258(10) 0.0184(9) 0.0215(9) 0.0013(7) 0.0047(7) 0.0012(7)
O7 0.0319(9) 0.0242(8) 0.0287(8) -0.0012(7) 0.0083(7) -0.0063(7)
O8 0.0444(10) 0.0416(10) 0.0299(9) -0.0059(9) 0.0201(8) 0.0007(8)
O9A 0.043(2) 0.028(2) 0.0362(19) 0.0091(17) 0.0219(15) 0.0123(17)
O10 0.0316(9) 0.0278(9) 0.0314(9) 0.0081(7) 0.0076(7) -0.0030(7)
S1 0.0237(3) 0.0243(3) 0.0183(2) -0.0005(2) 0.00668(19) -0.0019(2)
S2 0.0247(3) 0.0202(3) 0.0308(3) 0.0011(2) 0.0107(2) -0.0017(2)
O9B 0.048(15) 0.012(8) 0.031(10) -0.007(7) 0.022(9) -0.001(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1A C1 H1B . . 108.3 ?
C2 C1 H1A . . 109.9 ?
C2 C1 H1B . . 109.9 ?
O1 C1 H1A . . 109.9 ?
O1 C1 H1B . . 109.9 ?
O1 C1 C2 . . 109.10(19) ?
C1 C2 H2A . . 110.0 ?
C1 C2 H2B . . 110.0 ?
H2A C2 H2B . . 108.4 ?
O2 C2 C1 . . 108.4(2) ?
O2 C2 H2A . . 110.0 ?
O2 C2 H2B . . 110.0 ?
H3A C3 H3B . . 108.4 ?
C4 C3 H3A . . 110.1 ?
C4 C3 H3B . . 110.1 ?
O2 C3 H3A . . 110.1 ?
O2 C3 H3B . . 110.1 ?
O2 C3 C4 . . 108.02(19) ?
C3 C4 H4A . . 109.9 ?
C3 C4 H4B . . 109.9 ?
H4A C4 H4B . . 108.3 ?
O3 C4 C3 . . 109.10(19) ?
O3 C4 H4A . . 109.9 ?
O3 C4 H4B . . 109.9 ?
H5A C5 H5B . . 108.3 ?
C6 C5 H5A . . 109.9 ?
C6 C5 H5B . . 109.9 ?
O3 C5 H5A . . 109.9 ?
O3 C5 H5B . . 109.9 ?
O3 C5 C6 . . 108.85(19) ?
C5 C6 H6A . . 110.0 ?
C5 C6 H6B . . 110.0 ?
H6A C6 H6B . . 108.4 ?
O4 C6 C5 . . 108.29(18) ?
O4 C6 H6A . . 110.0 ?
O4 C6 H6B . . 110.0 ?
H7A C7 H7B . . 108.4 ?
C8 C7 H7A . . 110.0 ?
C8 C7 H7B . . 110.0 ?
O4 C7 H7A . . 110.0 ?
O4 C7 H7B . . 110.0 ?
O4 C7 C8 . . 108.38(18) ?
C7 C8 H8A . . 110.0 ?
C7 C8 H8B . . 110.0 ?
H8A C8 H8B . . 108.4 ?
O5 C8 C7 . . 108.31(19) ?
O5 C8 H8A . . 110.0 ?
O5 C8 H8B . . 110.0 ?
H9A C9 H9B . . 108.4 ?
C10 C9 H9A . . 110.0 ?
C10 C9 H9B . . 110.0 ?
O5 C9 H9A . . 110.0 ?
O5 C9 H9B . . 110.0 ?
O5 C9 C10 . . 108.48(18) ?
C9 C10 H10A . . 110.0 ?
C9 C10 H10B . . 110.0 ?
H10A C10 H10B . . 108.3 ?
O6 C10 C9 . . 108.6(2) ?
O6 C10 H10A . . 110.0 ?
O6 C10 H10B . . 110.0 ?
H11A C11 H11B . . 108.4 ?
C12 C11 H11A . . 110.1 ?
C12 C11 H11B . . 110.1 ?
O6 C11 H11A . . 110.1 ?
O6 C11 H11B . . 110.1 ?
O6 C11 C12 . . 108.1(2) ?
C11 C12 H12A . . 109.9 ?
C11 C12 H12B . . 109.9 ?
H12A C12 H12B . . 108.3 ?
O1 C12 C11 . . 108.78(19) ?
O1 C12 H12A . . 109.9 ?
O1 C12 H12B . . 109.9 ?
C12 O1 C1 . . 112.26(19) ?
C3 O2 C2 . . 112.83(19) ?
C5 O3 C4 . . 111.93(18) ?
C6 O4 C7 . . 112.75(17) ?
C9 O5 C8 . . 112.05(18) ?
C10 O6 C11 . . 112.36(19) ?
H13A C13 H13B . . 107.9 ?
C14 C13 H13A . . 109.2 ?
C14 C13 H13B . . 109.2 ?
N1 C13 H13A . . 109.2 ?
N1 C13 H13B . . 109.2 ?
N1 C13 C14 . . 112.23(18) ?
C15 C14 C13 . . 120.47(19) ?
C19 C14 C13 . . 120.02(19) ?
C19 C14 C15 . . 119.5(2) ?
C14 C15 H15 . . 120.0 ?
C16 C15 C14 . . 120.1(2) ?
C16 C15 H15 . . 120.0 ?
C15 C16 H16 . . 119.9 ?
C17 C16 C15 . . 120.3(2) ?
C17 C16 H16 . . 119.9 ?
C16 C17 H17 . . 120.0 ?
C16 C17 C18 . . 120.0(2) ?
C18 C17 H17 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C17 C18 C19 . . 119.9(2) ?
C19 C18 H18 . . 120.0 ?
C14 C19 C18 . . 120.2(2) ?
C14 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C13 N1 H1C . . 112.4(17) ?
C13 N1 H1D . . 106.8(19) ?
C13 N1 H1E . . 107.3(19) ?
H1C N1 H1D . . 109(3) ?
H1C N1 H1E . . 111(2) ?
H1D N1 H1E . . 110(3) ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
S1 C20 H20A . . 109.5 ?
S1 C20 H20B . . 109.5 ?
S1 C20 H20C . . 109.5 ?
H21A C21A H21B . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
S2 C21A H21A . . 109.5 ?
S2 C21A H21B . . 109.5 ?
S2 C21A H21C . . 109.5 ?
H21D C21B H21E . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
S2 C21B H21D . . 109.5 ?
S2 C21B H21E . . 109.5 ?
S2 C21B H21F . . 109.5 ?
S2 N2 S1 . . 120.03(12) ?
N2 S1 C20 . . 107.27(11) ?
O7 S1 C20 . . 106.31(12) ?
O7 S1 N2 . . 113.38(10) ?
O8 S1 C20 . . 106.74(12) ?
O8 S1 N2 . . 106.58(11) ?
O8 S1 O7 . . 116.07(11) ?
N2 S2 C21A . . 111.4(4) ?
N2 S2 C21B . . 102.0(5) ?
O9A S2 C21A . . 102.5(4) ?
O9A S2 N2 . . 112.4(2) ?
O10 S2 C21A . . 110.0(5) ?
O10 S2 C21B . . 102.6(5) ?
O10 S2 N2 . . 106.94(10) ?
O10 S2 O9A . . 113.7(2) ?
O9B S2 C21B . . 97.6(9) ?
O9B S2 N2 . . 120.7(14) ?
O9B S2 O10 . . 122.3(14) ?
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
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 C2 . 1.487(4) ?
C1 O1 . 1.432(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 O2 . 1.429(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.497(4) ?
C3 O2 . 1.427(3) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C4 O3 . 1.433(3) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 C6 . 1.503(3) ?
C5 O3 . 1.430(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 O4 . 1.427(3) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 C8 . 1.497(4) ?
C7 O4 . 1.428(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C8 O5 . 1.433(3) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C10 . 1.494(4) ?
C9 O5 . 1.433(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C10 O6 . 1.423(3) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.501(4) ?
C11 O6 . 1.424(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 O1 . 1.427(3) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.505(3) ?
C13 N1 . 1.499(3) ?
C14 C15 . 1.393(3) ?
C14 C19 . 1.390(3) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.385(3) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.384(4) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.386(4) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.391(4) ?
C19 H19 . 0.9500 ?
N1 H1C . 0.91(3) ?
N1 H1D . 0.88(3) ?
N1 H1E . 0.92(3) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C20 S1 . 1.761(2) ?
C21A H21A . 0.9800 ?
C21A H21B . 0.9800 ?
C21A H21C . 0.9800 ?
C21A S2 . 1.719(15) ?
C21B H21D . 0.9800 ?
C21B H21E . 0.9800 ?
C21B H21F . 0.9800 ?
C21B S2 . 1.829(14) ?
N2 S1 . 1.5950(19) ?
N2 S2 . 1.5878(19) ?
O7 S1 . 1.4487(18) ?
O8 S1 . 1.4429(18) ?
O9A S2 . 1.462(4) ?
O10 S2 . 1.4464(17) ?
S2 O9B . 1.38(2) ?
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
N1 H1C O5 . 0.91(3) 1.98(3) 2.885(3) 178(3) yes
N1 H1D O3 . 0.88(3) 2.00(3) 2.822(3) 156(3) yes
N1 H1E O1 . 0.92(3) 1.99(3) 2.910(3) 176(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
C1 C2 O2 C3 . . . . 176.16(19) ?
C2 C1 O1 C12 . . . . 179.6(2) ?
C3 C4 O3 C5 . . . . -177.31(19) ?
C4 C3 O2 C2 . . . . -173.53(18) ?
C5 C6 O4 C7 . . . . 179.91(18) ?
C6 C5 O3 C4 . . . . 178.54(18) ?
C7 C8 O5 C9 . . . . 178.91(19) ?
C8 C7 O4 C6 . . . . 179.92(19) ?
C9 C10 O6 C11 . . . . 176.60(18) ?
C10 C9 O5 C8 . . . . 176.04(19) ?
C11 C12 O1 C1 . . . . -177.3(2) ?
C12 C11 O6 C10 . . . . 177.87(19) ?
O1 C1 C2 O2 . . . . 61.8(2) ?
O2 C3 C4 O3 . . . . -67.0(2) ?
O3 C5 C6 O4 . . . . 68.2(2) ?
O4 C7 C8 O5 . . . . -65.0(2) ?
O5 C9 C10 O6 . . . . 72.4(2) ?
O6 C11 C12 O1 . . . . -66.9(3) ?
C13 C14 C15 C16 . . . . 179.4(2) ?
C13 C14 C19 C18 . . . . -179.3(2) ?
C14 C15 C16 C17 . . . . 0.1(3) ?
C15 C14 C19 C18 . . . . 0.9(3) ?
C15 C16 C17 C18 . . . . 0.4(4) ?
C16 C17 C18 C19 . . . . -0.2(4) ?
C17 C18 C19 C14 . . . . -0.5(4) ?
C19 C14 C15 C16 . . . . -0.7(3) ?
N1 C13 C14 C15 . . . . -89.0(2) ?
N1 C13 C14 C19 . . . . 91.1(2) ?
S1 N2 S2 C21A . . . . -69.1(5) ?
S1 N2 S2 C21B . . . . -82.0(5) ?
S1 N2 S2 O9A . . . . 45.3(2) ?
S1 N2 S2 O10 . . . . 170.69(12) ?
S1 N2 S2 O9B . . . . 24.5(10) ?
S2 N2 S1 C20 . . . . -72.10(16) ?
S2 N2 S1 O7 . . . . 44.96(16) ?
S2 N2 S1 O8 . . . . 173.87(13) ?
_cod_database_fobs_code 2312760