#------------------------------------------------------------------------------
#$Date: 2021-07-03 08:04:41 +0300 (Sat, 03 Jul 2021) $
#$Revision: 266935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243862.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_2243862
loop_
_publ_author_name
'Sribala, R.'
'Srinivasan, N.'
'Rajalaksmi, P.'
'Indumathi, S.'
'Krishnakumar, R.V.'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of a pyrrolo-thiazine
complex
;
_journal_coeditor_code JY2008
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 770
_journal_page_last 774
_journal_paper_doi 10.1107/S2056989021006642
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac 'C22 H28 N O6 S3'
_chemical_formula_moiety 'C22 H28 N O6 S3'
_chemical_formula_sum 'C22 H28 N O6 S3'
_chemical_formula_weight 498.66
_chemical_name_systematic
'Diethyl 2,2-dioxo-4-(thiophen-2-yl)-1-[(thiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-1,3-dicarboxylate'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 76.0070(10)
_cell_angle_beta 65.5840(10)
_cell_angle_gamma 63.2130(10)
_cell_formula_units_Z 2
_cell_length_a 10.6886(5)
_cell_length_b 11.4878(5)
_cell_length_c 11.8389(6)
_cell_measurement_reflns_used 6274
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 60.306
_cell_measurement_theta_min 4.796
_cell_volume 1178.87(10)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLUTON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013/1 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker SMART APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0212
_diffrn_reflns_av_unetI/netI 0.0154
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 21855
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.499
_diffrn_reflns_theta_min 2.280
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 0.353
_exptl_absorpt_correction_T_max 1.0
_exptl_absorpt_correction_T_min 0.864
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.405
_exptl_crystal_density_meas 1.40
_exptl_crystal_density_method 'floatation method'
_exptl_crystal_description needle
_exptl_crystal_F_000 526
_exptl_crystal_size_max 0.300
_exptl_crystal_size_mid 0.200
_exptl_crystal_size_min 0.100
_refine_diff_density_max 0.325
_refine_diff_density_min -0.563
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.054
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 337
_refine_ls_number_reflns 4375
_refine_ls_number_restraints 90
_refine_ls_restrained_S_all 1.071
_refine_ls_R_factor_all 0.0509
_refine_ls_R_factor_gt 0.0439
_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^)+(0.0758P)^2^+0.5387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1271
_refine_ls_wR_factor_ref 0.1342
_reflns_number_gt 3774
_reflns_number_total 4375
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jy2008sup1.cif
_cod_data_source_block I
_cod_database_code 2243862
_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 0.901
_shelx_estimated_absorpt_t_max 0.966
_shelx_hkl_file
;
-1 0 0 421.29 11.72
-1 0 0 521.84 11.86
-1 0 0 393.78 11.60
-1 0 0 494.81 12.16
1 0 0 470.61 11.64
1 0 0 512.95 11.78
1 0 0 505.74 12.20
-2 0 0 2131.64 52.08
-2 0 0 2086.98 52.58
2 0 0 2127.55 50.89
2 0 0 2179.55 50.72
2 0 0 2103.24 52.16
2 0 0 2154.77 52.01
-2 0 0 2058.90 50.96
-2 0 0 2091.35 50.99
-2 0 0 2101.36 50.87
3 0 0 0.23 0.45
3 0 0 1.00 0.44
-3 0 0 0.67 0.43
-3 0 0 0.17 0.33
3 0 0 0.65 0.46
-3 0 0 -0.08 0.37
-3 0 0 0.31 0.37
-3 0 0 0.31 0.42
4 0 0 2689.05 64.09
4 0 0 2644.60 65.83
-4 0 0 2812.66 65.94
-4 0 0 2703.65 64.23
-4 0 0 2570.09 65.81
4 0 0 2678.96 64.07
-4 0 0 2683.32 63.96
-4 0 0 2644.85 64.29
-5 0 0 83.97 2.97
5 0 0 79.44 2.96
-5 0 0 87.93 3.19
5 0 0 83.57 3.02
-5 0 0 78.84 3.00
5 0 0 84.85 2.99
-5 0 0 78.60 3.00
-5 0 0 80.50 2.82
-6 0 0 221.74 6.58
-6 0 0 200.87 6.29
-6 0 0 199.46 6.21
6 0 0 200.75 6.12
6 0 0 204.38 6.25
-6 0 0 206.80 6.17
-6 0 0 202.42 5.90
-7 0 0 3.10 0.98
7 0 0 3.28 1.05
-7 0 0 1.64 0.88
-7 0 0 2.31 1.09
-7 0 0 3.89 1.03
-7 0 0 2.78 1.05
7 0 0 2.78 0.98
8 0 0 20.51 1.88
-8 0 0 19.02 1.78
-8 0 0 23.71 1.88
-8 0 0 16.19 1.69
-8 0 0 20.40 1.89
-9 0 0 108.02 4.74
9 0 0 106.42 4.60
-9 0 0 115.97 4.82
-10 0 0 2.48 1.43
10 0 0 1.17 1.26
-10 0 0 -0.91 1.03
11 0 0 3.07 1.60
-11 0 0 4.95 1.66
-11 0 0 3.61 1.46
12 0 0 1.00 1.63
-12 0 0 1.38 1.57
13 0 0 1.71 1.81
-13 0 0 1.60 1.57
13 -1 0 9.51 2.31
12 -1 0 28.10 3.03
-12 1 0 20.99 2.80
11 -1 0 2.40 1.65
-11 1 0 -0.13 1.24
10 -1 0 12.75 2.03
-10 1 0 10.66 2.06
-10 1 0 10.34 1.93
-9 1 0 82.61 4.16
-9 1 0 78.17 4.19
9 -1 0 80.69 4.08
8 -1 0 100.70 4.39
-8 1 0 105.46 4.16
-8 1 0 99.62 4.40
-8 1 0 110.35 4.59
7 -1 0 359.58 10.58
-7 1 0 361.31 10.68
-7 1 0 367.43 10.11
7 -1 0 359.90 10.40
-7 1 0 374.59 10.52
-7 1 0 359.43 10.55
-6 1 0 31.28 2.02
-6 1 0 31.42 2.20
6 -1 0 37.73 2.17
6 -1 0 35.54 2.15
-6 1 0 33.77 2.09
-6 1 0 29.39 1.99
-6 1 0 32.38 2.15
-5 1 0 0.99 0.67
5 -1 0 0.64 0.64
5 -1 0 1.21 0.76
-5 1 0 0.92 0.70
-5 1 0 0.87 0.73
5 -1 0 0.53 0.77
-5 1 0 2.81 0.72
-5 1 0 1.48 0.62
-4 1 0 0.07 0.47
-4 1 0 1.85 0.66
-4 1 0 0.33 0.54
4 -1 0 0.31 0.56
4 -1 0 0.21 0.55
-4 1 0 -0.22 0.52
4 -1 0 0.96 0.57
-4 1 0 0.18 0.60
-3 1 0 423.62 11.16
3 -1 0 417.44 11.19
3 -1 0 424.63 10.84
-3 1 0 423.50 10.92
3 -1 0 420.01 10.82
-3 1 0 434.84 10.90
-3 1 0 418.08 10.76
-3 1 0 440.50 11.27
-2 1 0 377.33 10.08
2 -1 0 392.36 9.83
2 -1 0 386.38 9.81
2 -1 0 404.46 10.10
-2 1 0 391.50 9.79
-2 1 0 386.37 9.83
2 -1 0 382.74 10.14
-2 1 0 394.77 9.89
-2 1 0 398.17 10.17
-1 1 0 1976.50 47.19
-1 1 0 1984.40 47.12
-1 1 0 1868.79 48.54
-1 1 0 1963.82 48.32
1 -1 0 1999.91 48.29
1 -1 0 1929.07 48.71
1 -1 0 2003.18 47.45
1 -1 0 1946.05 47.12
-1 1 0 2015.23 47.61
0 1 0 1120.13 28.15
0 1 0 1153.17 28.16
0 1 0 1120.30 29.24
-2 -1 0 314.81 8.00
-2 -1 0 320.15 8.22
2 1 0 316.89 8.17
2 1 0 332.17 7.93
2 1 0 321.74 7.95
-2 -1 0 318.77 8.03
2 1 0 321.96 7.96
2 1 0 323.21 8.23
-3 -1 0 73.73 2.22
-3 -1 0 76.05 2.31
3 1 0 79.10 2.31
3 1 0 81.81 2.34
3 1 0 76.84 2.29
-3 -1 0 77.29 2.28
3 1 0 76.97 2.34
3 1 0 79.96 2.30
-3 -1 0 73.18 2.34
-4 -1 0 3.27 0.53
-4 -1 0 3.37 0.51
4 1 0 2.78 0.56
4 1 0 3.07 0.52
-4 -1 0 2.09 0.52
4 1 0 3.02 0.55
-4 -1 0 3.48 0.56
-4 -1 0 3.07 0.55
4 1 0 2.94 0.57
-5 -1 0 2.90 0.66
-5 -1 0 3.30 0.63
5 1 0 4.28 0.68
5 1 0 4.85 0.74
-5 -1 0 4.03 0.66
-5 -1 0 3.54 0.72
-5 -1 0 4.56 0.70
-6 -1 0 89.41 3.15
6 1 0 84.63 3.10
-6 -1 0 86.53 3.20
-6 -1 0 93.55 3.44
-6 -1 0 86.78 2.95
6 1 0 84.05 3.15
-6 -1 0 87.46 3.22
-7 -1 0 28.49 1.95
-7 -1 0 37.35 2.07
-7 -1 0 33.77 2.30
7 1 0 32.41 1.96
-7 -1 0 34.59 1.90
-7 -1 0 29.44 2.02
7 1 0 33.35 2.09
8 1 0 4.45 1.20
-8 -1 0 6.40 1.25
-8 -1 0 8.30 1.14
-8 -1 0 4.99 1.11
-8 -1 0 8.29 1.27
-9 -1 0 -0.10 1.03
9 1 0 1.43 1.16
-9 -1 0 -0.76 0.90
-9 -1 0 0.83 1.15
-10 -1 0 3.94 1.26
10 1 0 1.10 1.22
-10 -1 0 2.12 1.14
-11 -1 0 2.56 1.24
-11 -1 0 3.15 1.43
11 1 0 0.36 1.28
12 1 0 7.37 1.86
-12 -1 0 9.05 1.85
-12 -1 0 8.28 1.92
13 1 0 0.50 1.58
-13 -1 0 0.36 1.35
14 1 0 3.15 1.86
12 -2 0 7.56 2.25
-12 2 0 5.87 2.05
-11 2 0 -0.89 1.34
11 -2 0 -0.94 1.48
-10 2 0 -1.11 1.29
10 -2 0 0.28 1.36
-9 2 0 23.02 2.42
9 -2 0 21.46 2.24
8 -2 0 26.63 2.40
-8 2 0 24.87 2.40
-8 2 0 23.84 2.24
-8 2 0 23.21 2.13
7 -2 0 76.26 3.67
-7 2 0 76.27 3.78
-7 2 0 75.47 3.66
7 -2 0 77.65 3.73
-7 2 0 79.99 3.57
6 -2 0 6.94 1.31
-6 2 0 4.95 1.12
-6 2 0 8.00 1.26
-6 2 0 3.63 1.12
-6 2 0 8.09 1.36
6 -2 0 7.73 1.32
-5 2 0 0.39 0.80
-5 2 0 0.97 0.84
-5 2 0 0.31 0.79
5 -2 0 1.02 0.84
-5 2 0 0.61 0.67
5 -2 0 -0.40 0.66
-4 2 0 0.07 0.64
4 -2 0 0.37 0.67
-4 2 0 -0.05 0.55
4 -2 0 -0.12 0.65
4 -2 0 -0.85 0.55
-4 2 0 -0.18 0.60
-4 2 0 -0.13 0.48
3 -2 0 124.61 4.14
3 -2 0 122.94 3.96
-3 2 0 130.73 4.05
-3 2 0 126.68 3.92
-3 2 0 135.72 4.25
-3 2 0 126.63 4.09
3 -2 0 124.28 3.90
3 -2 0 125.86 3.98
-3 2 0 132.95 4.02
-2 2 0 0.14 0.36
-2 2 0 0.02 0.39
2 -2 0 -0.29 0.41
-2 2 0 0.30 0.33
2 -2 0 0.26 0.37
2 -2 0 -0.41 0.37
2 -2 0 0.01 0.18
-2 2 0 0.28 0.39
2 -2 0 -0.33 0.41
-2 2 0 -0.50 0.45
1 -2 0 409.70 10.31
1 -2 0 412.17 10.28
-1 2 0 420.01 10.66
1 -2 0 414.18 10.58
-1 2 0 417.83 10.30
1 -2 0 410.37 10.36
1 -2 0 407.95 10.66
-1 2 0 395.28 10.54
0 2 0 43.93 1.41
0 2 0 42.10 1.37
0 2 0 41.14 1.43
0 -2 0 42.78 1.37
0 2 0 42.92 1.40
0 -2 0 43.02 1.41
0 -2 0 41.91 1.46
0 -2 0 40.93 1.36
0 2 0 41.68 1.39
0 -2 0 42.38 1.40
0 2 0 44.27 1.39
1 2 0 0.04 0.18
1 2 0 0.02 0.12
-1 -2 0 -0.08 0.19
1 2 0 0.28 0.14
1 2 0 -0.06 0.15
1 2 0 -0.31 0.16
-1 -2 0 0.09 0.12
-1 -2 0 -0.06 0.04
-1 -2 0 0.10 0.12
-1 -2 0 0.01 0.05
-1 -2 0 0.24 0.16
-1 -2 0 0.28 0.15
-2 -2 0 829.30 20.87
-2 -2 0 857.01 22.24
2 2 0 853.11 22.14
2 2 0 850.23 21.92
-2 -2 0 842.36 22.43
-3 -2 0 6.53 0.43
3 2 0 7.24 0.54
3 2 0 7.80 0.44
-3 -2 0 9.11 0.78
-3 -2 0 6.54 0.52
-3 -2 0 8.73 0.52
-3 -2 0 6.60 0.47
3 2 0 6.40 0.58
3 2 0 6.65 0.40
-4 -2 0 10.41 0.81
-4 -2 0 10.96 0.75
-4 -2 0 11.18 0.65
4 2 0 10.09 0.79
-4 -2 0 10.96 0.74
-4 -2 0 10.56 0.71
4 2 0 9.27 0.68
4 2 0 12.01 0.88
-5 -2 0 76.18 2.53
5 2 0 80.06 2.59
-5 -2 0 76.99 2.62
5 2 0 78.22 2.50
-5 -2 0 73.38 2.56
5 2 0 83.90 2.61
6 2 0 480.24 12.30
-6 -2 0 469.62 12.49
-6 -2 0 475.29 12.27
6 2 0 462.84 12.11
-6 -2 0 479.97 12.20
-7 -2 0 53.21 2.44
-7 -2 0 59.82 2.72
7 2 0 54.25 2.29
-7 -2 0 55.09 2.49
-7 -2 0 54.35 2.44
7 2 0 57.93 2.51
-8 -2 0 85.15 3.44
-8 -2 0 88.21 3.58
8 2 0 86.62 3.46
-8 -2 0 83.03 3.45
-9 -2 0 1.93 1.03
9 2 0 -1.05 0.92
-9 -2 0 -0.25 0.89
-9 -2 0 0.65 0.89
10 2 0 3.15 1.23
-10 -2 0 5.50 1.32
-10 -2 0 3.53 1.28
-10 -2 0 3.41 1.17
-11 -2 0 32.57 2.72
11 2 0 26.17 2.40
-11 -2 0 27.65 2.45
-12 -2 0 3.49 1.56
12 2 0 2.55 1.48
-12 -2 0 1.23 1.28
-13 -2 0 8.56 2.00
-13 -2 0 8.76 1.95
13 2 0 11.65 2.09
14 2 0 0.53 1.73
12 -3 0 2.82 1.99
-12 3 0 0.04 1.71
11 -3 0 1.51 1.83
-11 3 0 -0.69 1.50
10 -3 0 3.40 1.80
-10 3 0 1.78 1.56
9 -3 0 0.47 1.43
-9 3 0 4.97 1.59
8 -3 0 23.22 2.32
-8 3 0 26.73 2.50
-8 3 0 28.85 2.38
-7 3 0 192.75 6.83
-7 3 0 201.79 6.50
7 -3 0 187.87 6.78
7 -3 0 179.55 6.60
-7 3 0 188.57 6.82
6 -3 0 25.35 2.21
-6 3 0 21.26 1.97
-6 3 0 20.93 1.94
6 -3 0 22.71 2.05
-6 3 0 21.78 2.03
5 -3 0 470.02 13.19
-5 3 0 473.58 12.80
5 -3 0 468.99 12.74
-5 3 0 468.37 12.59
-5 3 0 452.07 13.04
-5 3 0 474.45 12.89
4 -3 0 38.53 2.09
-4 3 0 34.06 2.10
-4 3 0 31.96 1.95
4 -3 0 35.69 1.96
4 -3 0 31.70 2.10
-4 3 0 35.82 2.02
-4 3 0 31.96 1.96
4 -3 0 33.43 2.02
3 -3 0 3.29 0.79
-3 3 0 4.33 0.80
-3 3 0 5.10 0.79
3 -3 0 7.67 0.96
-3 3 0 4.98 0.81
3 -3 0 6.04 0.93
-3 3 0 5.51 0.89
2 -3 0 261.98 7.00
-2 3 0 263.39 7.00
2 -3 0 260.14 7.33
2 -3 0 259.70 6.99
-2 3 0 226.72 6.97
2 -3 0 263.58 7.04
-2 3 0 256.58 7.20
1 -3 0 885.65 22.53
1 -3 0 890.18 21.78
-1 3 0 926.95 22.52
1 -3 0 915.20 21.95
1 -3 0 892.53 21.86
-1 3 0 825.99 21.84
-1 3 0 890.29 21.78
-1 3 0 890.40 22.41
1 -3 0 912.55 22.41
1 -3 0 881.76 21.77
0 -3 0 21.68 1.14
0 3 0 19.49 1.06
0 3 0 18.10 0.95
0 3 0 16.92 1.00
0 3 0 15.58 1.01
0 -3 0 18.27 1.01
0 -3 0 17.96 0.93
0 -3 0 16.90 0.96
0 -3 0 15.78 0.95
0 -3 0 18.39 0.99
0 -3 0 17.49 0.92
-1 -3 0 1924.36 46.66
-1 -3 0 1885.93 46.19
1 3 0 1929.02 46.85
-1 -3 0 1966.86 46.56
1 3 0 1940.28 46.24
-1 -3 0 1902.68 46.28
-1 -3 0 1913.36 47.71
1 3 0 1895.94 47.32
1 3 0 1968.36 45.89
1 3 0 1935.77 47.67
-1 -3 0 1872.32 46.14
-2 -3 0 10.88 0.55
2 3 0 11.15 0.44
2 3 0 10.76 0.44
-2 -3 0 9.73 0.78
2 3 0 11.28 0.60
2 3 0 10.79 0.61
-2 -3 0 14.04 0.59
2 3 0 11.16 0.59
-2 -3 0 11.49 0.50
-3 -3 0 39.89 1.73
-3 -3 0 41.16 1.28
-3 -3 0 42.65 1.30
-3 -3 0 41.71 1.22
3 3 0 42.37 1.23
-3 -3 0 40.22 1.20
3 3 0 43.76 1.25
-4 -3 0 5233.30 127.94
4 3 0 5331.57 124.31
4 3 0 5189.93 124.96
-4 -3 0 5244.05 128.61
-4 -3 0 4954.00 124.61
-4 -3 0 5214.28 125.78
-4 -3 0 5118.70 125.64
-5 -3 0 288.24 7.54
5 3 0 296.23 7.48
-5 -3 0 298.82 7.78
5 3 0 303.07 7.48
-5 -3 0 286.97 7.70
-5 -3 0 288.96 7.50
5 3 0 284.52 7.48
6 3 0 156.93 4.32
-6 -3 0 146.61 4.41
-6 -3 0 143.97 4.28
6 3 0 150.28 4.12
6 3 0 145.65 4.31
-6 -3 0 151.77 4.53
-6 -3 0 144.68 4.36
-7 -3 0 50.18 2.13
-7 -3 0 49.30 2.17
7 3 0 50.86 2.15
-7 -3 0 50.28 2.25
7 3 0 45.77 1.85
-7 -3 0 41.82 2.18
-8 -3 0 313.76 8.55
-8 -3 0 302.77 8.69
-8 -3 0 298.32 8.59
8 3 0 295.64 8.39
-9 -3 0 0.15 0.82
-9 -3 0 1.16 1.02
-9 -3 0 0.21 0.86
9 3 0 1.24 1.01
-10 -3 0 56.73 3.11
-10 -3 0 68.33 3.22
10 3 0 60.57 3.06
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-7 -2 -17 -1.25 1.85
8 2 17 1.42 1.91
-8 -2 -17 2.27 2.12
9 2 17 1.50 1.87
-9 -2 -17 0.09 2.09
-10 -2 -17 1.55 2.30
-2 -3 -17 4.14 2.15
-3 -3 -17 4.33 2.22
3 3 17 1.15 1.89
4 3 17 0.63 1.59
-4 -3 -17 0.28 1.75
5 3 17 7.09 2.20
-5 -3 -17 1.27 1.94
5 3 17 0.83 1.78
-6 -3 -17 13.13 2.66
6 3 17 16.04 2.90
6 3 17 12.09 2.57
-7 -3 -17 0.44 1.80
7 3 17 2.60 1.88
8 3 17 3.60 1.98
-8 -3 -17 4.03 2.20
-9 -3 -17 4.57 2.27
9 3 17 3.60 2.07
10 3 17 2.27 2.19
-10 -3 -17 0.02 2.12
-2 -4 -17 -0.42 1.96
3 4 17 5.51 2.27
-3 -4 -17 -0.08 1.97
-4 -4 -17 12.22 2.63
4 4 17 8.67 2.46
5 4 17 -0.44 1.89
-5 -4 -17 3.45 2.06
6 4 17 3.06 1.98
-6 -4 -17 5.25 2.29
6 4 17 0.70 1.75
-7 -4 -17 2.17 2.13
7 4 17 0.53 1.81
-8 -4 -17 0.58 1.89
8 4 17 0.60 1.77
9 4 17 10.16 2.51
9 4 17 10.22 2.65
-9 -4 -17 9.51 2.66
-10 -4 -17 2.75 2.33
10 4 17 2.21 2.25
11 4 17 0.19 1.95
-11 -4 -17 -1.31 2.04
-2 -5 -17 1.71 2.07
-3 -5 -17 -4.85 1.58
4 5 17 9.82 2.45
-4 -5 -17 7.96 2.45
5 5 17 7.16 2.40
-5 -5 -17 5.27 2.12
6 5 17 0.53 1.88
-6 -5 -17 0.12 1.97
7 5 17 1.68 1.91
-7 -5 -17 3.17 2.25
8 5 17 -0.46 1.86
8 5 17 0.93 2.10
-8 -5 -17 2.22 2.26
9 5 17 -0.09 2.01
-9 -5 -17 1.28 2.11
10 5 17 3.20 2.33
-10 -5 -17 2.86 2.15
11 5 17 3.95 2.32
-11 -5 -17 -2.05 1.90
-3 -6 -17 1.47 1.97
-4 -6 -17 3.20 2.30
4 6 17 0.03 1.71
-5 -6 -17 1.40 1.95
5 6 17 5.97 2.24
-6 -6 -17 8.73 2.43
6 6 17 6.97 2.60
-7 -6 -17 5.94 2.38
7 6 17 -2.46 1.96
7 6 17 1.17 1.94
8 6 17 0.45 2.07
-8 -6 -17 2.76 2.25
8 6 17 -2.27 1.93
9 6 17 3.66 2.27
-9 -6 -17 3.32 2.10
10 6 17 19.64 3.06
-10 -6 -17 15.65 3.07
-11 -6 -17 6.16 2.50
11 6 17 6.58 2.24
11 6 17 9.68 2.61
-4 -7 -17 0.10 2.13
4 7 17 2.38 2.09
5 7 17 2.31 2.03
-5 -7 -17 -2.34 1.83
6 7 17 0.27 2.05
-6 -7 -17 4.29 2.31
7 7 17 7.38 2.44
-7 -7 -17 11.54 2.63
7 7 17 9.60 2.74
-8 -7 -17 1.56 2.06
8 7 17 -0.52 2.00
9 7 17 -4.62 1.66
-9 -7 -17 -3.33 1.63
10 7 17 4.77 2.50
10 7 17 2.57 2.08
-10 -7 -17 4.53 2.48
-11 -7 -17 0.62 2.15
11 7 17 3.67 2.13
11 7 17 -0.38 2.27
5 8 17 -0.03 2.03
-5 -8 -17 -0.22 2.04
-6 -8 -17 1.00 2.23
6 8 17 -2.08 2.06
-7 -8 -17 6.10 2.48
7 8 17 3.78 2.39
-8 -8 -17 5.02 2.45
8 8 17 4.20 2.41
-9 -8 -17 9.06 2.67
9 8 17 10.03 2.53
9 8 17 2.05 2.12
10 8 17 1.29 2.00
10 8 17 0.76 2.31
-10 -8 -17 3.19 2.24
11 8 17 0.52 2.18
11 8 17 0.16 2.02
-6 -9 -17 9.45 2.81
6 9 17 9.82 2.73
-7 -9 -17 -1.20 1.93
7 9 17 -0.17 2.18
8 9 17 1.23 2.26
-8 -9 -17 5.59 2.59
-9 -9 -17 15.68 3.00
9 9 17 15.24 2.69
9 9 17 5.78 2.65
10 9 17 6.82 2.64
10 9 17 9.00 2.49
-6 -2 -18 0.15 2.09
-5 -3 -18 4.96 2.35
-6 -3 -18 -0.76 2.12
6 3 18 -2.11 1.93
7 3 18 -3.05 1.82
-7 -3 -18 -1.97 1.99
-5 -4 -18 3.03 2.33
-6 -4 -18 -4.38 1.79
7 4 18 2.68 2.11
-7 -4 -18 1.66 2.27
7 4 18 -3.23 1.76
8 4 18 3.89 2.39
-8 -4 -18 0.68 2.11
-6 -5 -18 3.32 2.20
7 5 18 -2.23 1.94
-7 -5 -18 1.87 2.25
-8 -5 -18 5.81 2.58
8 5 18 9.46 2.85
-7 -6 -18 1.18 2.21
7 6 18 2.75 2.17
-8 -6 -18 4.38 2.47
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 4030
_shelx_res_file
;
TITL in6 in P-1
shelx.res
created by SHELXL-2018/3 at 16:26:13 on 06-Jun-2021
REM C17 1 0.666458 0.645515 0.046954 11.00000 0.05901
REM 0.20863 = 0.24284 -0.16558 0.02639 -0.04592
CELL 0.71073 10.6886 11.4878 11.8389 76.007 65.584 63.213
ZERR 2 0.0005 0.0005 0.0006 0.001 0.001 0.001
LATT 1
SFAC C 2.310 20.844 1.02 10.208 1.589 0.569 0.865 51.651 0.216 0.003 0.002 =
11.5 0.77 12.011
SFAC H 0.493 10.511 0.323 26.126 0.14 3.142 0.041 57.8 0.003 0 0 0.62 0.32 =
1.008
SFAC N 12.213 0.006 3.132 9.893 2.013 28.998 1.166 0.583 -11.529 0.006 =
0.003 19.6 0.7 14.007
SFAC O 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 0.011 0.006 =
32.5 0.66 15.999
SFAC S 6.905 1.468 5.203 22.215 1.438 0.254 1.586 56.172 0.867 0.125 0.123 =
532 1.04 32.066
UNIT 44 56 2 12 6
SIZE 0.10 0.20 0.30
EQIV $1 -X,2-Y,-Z
EQIV $2 -X,2-Y,1-Z
DELU_SC 0.005 0.005 S3 > C22
SIMU_SC 0.005 0.01 2 S3 > C22
EADP C19_1 C19_2
EXYZ C19_1 C19_2
SAME_SC 0.001 0.04 S3 > C22
L.S. 99
PLAN -20
MPLA 6 S1 C1 C2 N1 C6 C7
MPLA 5 S2 C11 C12 C13 C14
HTAB C10 O2_$1
HTAB C2 O1_$2
HTAB C5 O1_$2
HTAB C6 O1_$2
BOND $H
CONF
fmap 2
acta
MERG 2
OMIT -1 51
OMIT 0 0 1
OMIT 0 1 0
REM
REM
REM
REM WGHT 0.090800 1.487500
WGHT 0.075800 0.538700
FVAR 0.78892 0.79234
S1 5 0.106429 0.885258 0.270141 11.00000 0.04415 0.03657 =
0.03971 -0.00170 -0.01502 -0.01506
S2 5 0.554565 0.970815 0.156981 11.00000 0.05365 0.06482 =
0.08174 -0.02666 -0.00057 -0.02871
O1 4 -0.031730 0.957524 0.361708 11.00000 0.04043 0.04701 =
0.05999 -0.00715 -0.01194 -0.01105
O2 4 0.103356 0.853855 0.162088 11.00000 0.08145 0.05792 =
0.04841 0.00443 -0.03116 -0.03727
O3 4 0.063181 1.205075 0.243682 11.00000 0.07955 0.03749 =
0.07987 -0.01212 -0.04357 -0.00575
O4 4 0.129798 1.114298 0.069715 11.00000 0.05673 0.05229 =
0.04163 0.00492 -0.01621 -0.01558
O5 4 0.376661 0.525425 0.287280 11.00000 0.07018 0.03721 =
0.08962 -0.00438 -0.01147 -0.00708
O6 4 0.411041 0.695425 0.163921 11.00000 0.06479 0.04410 =
0.05751 -0.01706 0.01041 -0.01502
N1 3 0.343109 0.847750 0.376703 11.00000 0.04001 0.03930 =
0.04263 -0.00652 -0.01334 -0.00973
AFIX 13
H1 2 0.426635 0.794818 0.309267 11.00000 -1.20000
AFIX 0
C1 1 0.199918 0.737892 0.352041 11.00000 0.04467 0.03629 =
0.03800 -0.00088 -0.01253 -0.01385
C2 1 0.239852 0.782356 0.441757 11.00000 0.04786 0.04357 =
0.03815 -0.00089 -0.01410 -0.01527
AFIX 13
H2 2 0.147318 0.843315 0.497164 11.00000 -1.20000
AFIX 0
C3 1 0.318782 0.670814 0.521519 11.00000 0.08427 0.06155 =
0.06257 0.01346 -0.04318 -0.02930
AFIX 23
H3A 2 0.246738 0.656734 0.600762 11.00000 -1.20000
H3B 2 0.375080 0.590302 0.479278 11.00000 -1.20000
AFIX 0
C4 1 0.420577 0.713982 0.539695 11.00000 0.09096 0.09788 =
0.09486 0.03678 -0.06194 -0.04870
AFIX 23
H4A 2 0.523656 0.652716 0.506363 11.00000 -1.20000
H4B 2 0.395321 0.719435 0.627467 11.00000 -1.20000
AFIX 0
C5 1 0.399900 0.847028 0.471265 11.00000 0.05083 0.06196 =
0.05877 -0.00615 -0.02765 -0.01446
AFIX 23
H5A 2 0.328281 0.916183 0.527048 11.00000 -1.20000
H5B 2 0.494141 0.857580 0.432665 11.00000 -1.20000
AFIX 0
C6 1 0.274215 0.979621 0.324759 11.00000 0.03822 0.03636 =
0.04033 -0.00867 -0.00994 -0.00948
AFIX 13
H6 2 0.187469 1.031597 0.391222 11.00000 -1.20000
AFIX 0
C7 1 0.222536 0.976566 0.222551 11.00000 0.04126 0.03434 =
0.03884 -0.00426 -0.01008 -0.01267
AFIX 13
H7 2 0.311127 0.937410 0.150506 11.00000 -1.20000
AFIX 0
C8 1 0.129208 1.113311 0.181959 11.00000 0.04461 0.03895 =
0.05003 0.00050 -0.01735 -0.01717
C9 1 0.030532 1.232623 0.022339 11.00000 0.07395 0.05929 =
0.06323 0.01512 -0.03333 -0.02081
AFIX 23
H9A 2 0.061777 1.230870 -0.066911 11.00000 -1.20000
H9B 2 0.037761 1.307949 0.038203 11.00000 -1.20000
AFIX 0
C10 1 -0.124986 1.245504 0.080627 11.00000 0.06718 0.11572 =
0.09643 -0.01737 -0.04178 -0.02193
AFIX 33
H10A 2 -0.187600 1.324389 0.047480 11.00000 -1.50000
H10B 2 -0.132705 1.171788 0.063818 11.00000 -1.50000
H10C 2 -0.156697 1.248790 0.168828 11.00000 -1.50000
AFIX 0
C11 1 0.384216 1.043504 0.269086 11.00000 0.04759 0.04256 =
0.04744 -0.00883 -0.01519 -0.01558
C12 1 0.367768 1.161700 0.296022 11.00000 0.06104 0.04586 =
0.05746 -0.00609 -0.02088 -0.02148
AFIX 43
H12 2 0.283730 1.216203 0.354333 11.00000 -1.20000
AFIX 0
C13 1 0.497371 1.187859 0.222007 11.00000 0.09597 0.06866 =
0.07248 -0.00912 -0.02921 -0.04963
AFIX 43
H13 2 0.506915 1.262846 0.227014 11.00000 -1.20000
AFIX 0
C14 1 0.604176 1.095410 0.144694 11.00000 0.07028 0.08453 =
0.07421 -0.01113 -0.01335 -0.04921
AFIX 43
H14 2 0.695061 1.098978 0.090502 11.00000 -1.20000
AFIX 0
C15 1 0.338428 0.640186 0.263865 11.00000 0.04851 0.03899 =
0.05024 -0.00696 -0.01404 -0.01308
C16 1 0.546711 0.609732 0.076020 11.00000 0.06895 0.07099 =
0.08525 -0.04165 0.01668 -0.02285
PART 1
AFIX 43
H16 2 0.549343 0.549916 0.033476 21.00000 -1.20000
AFIX 23
PART 0
PART 2
H16A 2 0.524753 0.599733 0.008051 -21.00000 -1.20000
H16B 2 0.584819 0.524079 0.117016 -21.00000 -1.20000
AFIX 0
PART 0
C18 1 0.085595 0.676111 0.431245 11.00000 0.05580 0.04705 =
0.04081 0.00167 -0.01144 -0.02385
PART 1
AFIX 23
H18A 2 0.136028 0.596702 0.474240 21.00000 -1.20000
H18B 2 0.007236 0.735721 0.494289 21.00000 -1.20000
AFIX 23
PART 0
PART 2
H18C 2 0.136028 0.596702 0.474240 -21.00000 -1.20000
H18D 2 0.007236 0.735721 0.494289 -21.00000 -1.20000
AFIX 0
RESI SC 1
PART 0
PART 1
S3 5 0.095826 0.503479 0.291299 21.00000 0.07482 0.04318 =
0.07337 -0.01248 -0.02132 -0.01994
C19 1 0.011654 0.642384 0.367762 21.00000 0.05619 0.04035 =
0.04270 0.00209 -0.01081 -0.02399
C20 1 -0.130978 0.704297 0.373139 21.00000 0.06371 0.05017 =
0.05688 -0.00299 -0.02285 -0.01535
AFIX 23
H20A 2 -0.148183 0.794177 0.341102 21.00000 -1.20000
H20B 2 -0.195416 0.705916 0.459804 21.00000 -1.20000
AFIX 0
C21 1 -0.064260 0.537754 0.263594 21.00000 0.06966 0.05527 =
0.06483 -0.00415 -0.02340 -0.02980
AFIX 43
H21 2 -0.071925 0.483193 0.222378 21.00000 -1.20000
AFIX 0
C22 1 -0.175673 0.649984 0.307040 21.00000 0.06572 0.06100 =
0.06050 -0.00093 -0.02144 -0.02669
AFIX 43
H22 2 -0.267612 0.686988 0.296132 21.00000 -1.20000
AFIX 0
RESI SC 2
PART 0
PART 2
S3 5 -0.164353 0.742185 0.368272 -21.00000 0.05883 0.05936 =
0.06880 0.00212 -0.02812 -0.02605
C19 1 0.011654 0.642384 0.367762 -21.00000 0.05619 0.04035 =
0.04270 0.00209 -0.01081 -0.02399
C20 1 0.067589 0.526440 0.321345 -21.00000 0.05736 0.04770 =
0.05127 0.00165 -0.01174 -0.03140
AFIX 43
H20 2 0.156587 0.459071 0.325815 -21.00000 -1.20000
AFIX 0
C21 1 -0.150421 0.617173 0.300847 -21.00000 0.06208 0.05494 =
0.06450 0.00252 -0.02313 -0.03050
AFIX 43
H21 2 -0.233728 0.621400 0.289946 -21.00000 -1.20000
AFIX 0
C22 1 -0.020596 0.514725 0.264434 -21.00000 0.06112 0.05054 =
0.05878 0.00228 -0.01856 -0.03223
AFIX 43
H22 2 0.006362 0.450567 0.213808 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C17 1 0.668878 0.627665 0.063652 21.00000 0.06602 0.21496 =
0.32756 -0.20109 0.01175 -0.03742
AFIX 137
H17A 2 0.756213 0.568897 0.005954 21.00000 -1.50000
H17B 2 0.680508 0.610621 0.142986 21.00000 -1.50000
H17C 2 0.656401 0.716174 0.033258 21.00000 -1.50000
AFIX 0
PART 0
PART 2
C17A 1 0.661078 0.666929 0.026926 -21.00000 0.04310 0.05761 =
0.01756 -0.00850 0.01227 -0.02091
AFIX 137
H17D 2 0.625474 0.749063 -0.018241 -21.00000 -1.50000
H17E 2 0.752574 0.608189 -0.027517 -21.00000 -1.50000
H17F 2 0.678945 0.680424 0.094874 -21.00000 -1.50000
AFIX 0
HKLF 4
REM in6 in P-1
REM wR2 = 0.1342, GooF = S = 1.054, Restrained GooF = 1.071 for all data
REM R1 = 0.0439 for 3774 Fo > 4sig(Fo) and 0.0509 for all 4375 data
REM 337 parameters refined using 90 restraints
END
WGHT 0.0775 0.5288
REM Highest difference peak 0.325, deepest hole -0.563, 1-sigma level 0.051
Q1 1 0.5497 0.9607 0.2421 11.00000 0.05 0.33
Q2 1 0.3641 1.1644 0.3489 11.00000 0.05 0.30
Q3 1 0.3856 1.0996 0.3062 11.00000 0.05 0.29
Q4 1 0.5456 0.5172 0.1044 11.00000 0.05 0.29
Q5 1 0.5771 0.5749 0.1467 11.00000 0.05 0.28
Q6 1 0.1631 0.7999 0.3128 11.00000 0.05 0.25
Q7 1 0.5628 1.1150 0.2380 11.00000 0.05 0.24
Q8 1 0.2238 0.7606 0.3914 11.00000 0.05 0.24
Q9 1 -0.0216 0.6672 0.3598 11.00000 0.05 0.24
Q10 1 0.3974 1.1967 0.2726 11.00000 0.05 0.23
Q11 1 -0.2190 0.8149 0.4151 11.00000 0.05 0.23
Q12 1 0.3330 1.1715 0.2972 11.00000 0.05 0.23
Q13 1 0.4258 0.5605 0.2979 11.00000 0.05 0.23
Q14 1 0.4741 0.6759 0.5757 11.00000 0.05 0.22
Q15 1 0.0518 0.6570 0.3803 11.00000 0.05 0.22
Q16 1 0.2658 0.7010 0.3096 11.00000 0.05 0.21
Q17 1 0.2420 0.9819 0.2736 11.00000 0.05 0.20
Q18 1 0.1634 0.9382 0.2535 11.00000 0.05 0.20
Q19 1 0.4970 1.2170 0.2133 11.00000 0.05 0.20
Q20 1 0.5107 0.6499 -0.0239 11.00000 0.05 0.19
;
_shelx_res_checksum 98184
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.10643(6) 0.88526(5) 0.27014(5) 0.04061(16) Uani d 1 . .
S S2 0.55456(8) 0.97081(7) 0.15698(7) 0.0688(2) Uani d 1 . .
O O1 -0.03173(17) 0.95752(15) 0.36171(15) 0.0531(4) Uani d 1 . .
O O2 0.1034(2) 0.85385(16) 0.16209(15) 0.0573(4) Uani d 1 . .
O O3 0.0632(2) 1.20507(16) 0.24368(18) 0.0654(5) Uani d 1 . .
O O4 0.12980(18) 1.11430(16) 0.06971(14) 0.0547(4) Uani d 1 . .
O O5 0.3767(2) 0.52543(17) 0.2873(2) 0.0774(6) Uani d 1 . .
O O6 0.4110(2) 0.69543(16) 0.16392(17) 0.0670(5) Uani d 1 . .
N N1 0.34311(19) 0.84775(17) 0.37670(16) 0.0428(4) Uani d 1 . .
H H1 0.426635 0.794818 0.309267 0.051 Uiso calc 1 . .
C C1 0.1999(2) 0.73789(19) 0.35204(19) 0.0416(5) Uani d 1 . .
C C2 0.2399(2) 0.7824(2) 0.44176(19) 0.0451(5) Uani d 1 . .
H H2 0.147318 0.843315 0.497164 0.054 Uiso calc 1 . .
C C3 0.3188(3) 0.6708(3) 0.5215(3) 0.0665(7) Uani d 1 . .
H H3A 0.246738 0.656734 0.600762 0.080 Uiso calc 1 . .
H H3B 0.375080 0.590302 0.479278 0.080 Uiso calc 1 . .
C C4 0.4206(4) 0.7140(4) 0.5397(4) 0.0880(10) Uani d 1 . .
H H4A 0.523656 0.652716 0.506363 0.106 Uiso calc 1 . .
H H4B 0.395321 0.719435 0.627467 0.106 Uiso calc 1 . .
C C5 0.3999(3) 0.8470(3) 0.4713(2) 0.0569(6) Uani d 1 . .
H H5A 0.328281 0.916183 0.527048 0.068 Uiso calc 1 . .
H H5B 0.494141 0.857580 0.432665 0.068 Uiso calc 1 . .
C C6 0.2742(2) 0.97962(19) 0.32476(19) 0.0406(4) Uani d 1 . .
H H6 0.187469 1.031597 0.391222 0.049 Uiso calc 1 . .
C C7 0.2225(2) 0.97657(19) 0.22255(19) 0.0402(4) Uani d 1 . .
H H7 0.311127 0.937410 0.150506 0.048 Uiso calc 1 . .
C C8 0.1292(2) 1.1133(2) 0.1820(2) 0.0447(5) Uani d 1 . .
C C9 0.0305(3) 1.2326(3) 0.0223(3) 0.0683(7) Uani d 1 . .
H H9A 0.061777 1.230870 -0.066911 0.082 Uiso calc 1 . .
H H9B 0.037761 1.307949 0.038203 0.082 Uiso calc 1 . .
C C10 -0.1250(4) 1.2455(4) 0.0806(4) 0.0922(11) Uani d 1 . .
H H10A -0.187600 1.324389 0.047480 0.138 Uiso calc 1 . .
H H10B -0.132705 1.171788 0.063818 0.138 Uiso calc 1 . .
H H10C -0.156697 1.248790 0.168828 0.138 Uiso calc 1 . .
C C11 0.3842(2) 1.0435(2) 0.2691(2) 0.0462(5) Uani d 1 . .
C C12 0.3678(3) 1.1617(2) 0.2960(2) 0.0542(6) Uani d 1 . .
H H12 0.283730 1.216203 0.354333 0.065 Uiso calc 1 . .
C C13 0.4974(4) 1.1879(3) 0.2220(3) 0.0715(8) Uani d 1 . .
H H13 0.506915 1.262846 0.227014 0.086 Uiso calc 1 . .
C C14 0.6042(3) 1.0954(3) 0.1447(3) 0.0721(8) Uani d 1 . .
H H14 0.695061 1.098978 0.090502 0.087 Uiso calc 1 . .
C C15 0.3384(3) 0.6402(2) 0.2639(2) 0.0481(5) Uani d 1 . .
C C16 0.5467(4) 0.6097(3) 0.0760(3) 0.0857(10) Uani d 1 . .
H H16 0.549343 0.549916 0.033476 0.103 Uiso calc 0.792(3) A 1
H H16A 0.524753 0.599733 0.008051 0.103 Uiso calc 0.208(3) A 2
H H16B 0.584819 0.524079 0.117016 0.103 Uiso calc 0.208(3) A 2
C C18 0.0856(3) 0.6761(2) 0.4312(2) 0.0494(5) Uani d 1 . .
H H18A 0.136028 0.596702 0.474240 0.059 Uiso calc 0.792(3) A 1
H H18B 0.007236 0.735721 0.494289 0.059 Uiso calc 0.792(3) A 1
H H18C 0.136028 0.596702 0.474240 0.059 Uiso calc 0.208(3) A 2
H H18D 0.007236 0.735721 0.494289 0.059 Uiso calc 0.208(3) A 2
S S3_1 0.09583(14) 0.50348(10) 0.29130(11) 0.0652(4) Uani d 0.792(3) A 1
C C19_1 0.0117(2) 0.64238(18) 0.3678(2) 0.0478(5) Uani d 0.792(3) A 1
C C20_1 -0.1310(6) 0.7043(5) 0.3731(7) 0.0594(11) Uani d 0.792(3) A 1
H H20A_1 -0.148183 0.794177 0.341102 0.071 Uiso calc 0.792(3) A 1
H H20B_1 -0.195416 0.705916 0.459804 0.071 Uiso calc 0.792(3) A 1
C C21_1 -0.0643(5) 0.5378(4) 0.2636(5) 0.0613(9) Uani d 0.792(3) A 1
H H21_1 -0.071925 0.483193 0.222378 0.074 Uiso calc 0.792(3) A 1
C C22_1 -0.1757(5) 0.6500(4) 0.3070(5) 0.0627(9) Uani d 0.792(3) A 1
H H22_1 -0.267612 0.686988 0.296132 0.075 Uiso calc 0.792(3) A 1
S S3_2 -0.1644(4) 0.7422(5) 0.3683(7) 0.0605(12) Uani d 0.208(3) A 2
C C19_2 0.0117(2) 0.64238(18) 0.3678(2) 0.0478(5) Uani d 0.208(3) A 2
C C20_2 0.0676(16) 0.5264(9) 0.3213(15) 0.052(2) Uani d 0.208(3) A 2
H H20_2 0.156587 0.459071 0.325815 0.062 Uiso calc 0.208(3) A 2
C C21_2 -0.1504(17) 0.6172(13) 0.301(2) 0.059(2) Uani d 0.208(3) A 2
H H21_2 -0.233728 0.621400 0.289946 0.070 Uiso calc 0.208(3) A 2
C C22_2 -0.0206(14) 0.5147(15) 0.2644(17) 0.055(2) Uani d 0.208(3) A 2
H H22_2 0.006362 0.450567 0.213808 0.066 Uiso calc 0.208(3) A 2
C C17_2 0.6689(10) 0.6277(11) 0.0637(12) 0.203(6) Uani d 0.792(3) A 1
H H17A_2 0.756213 0.568897 0.005954 0.305 Uiso calc 0.792(3) A 1
H H17B_2 0.680508 0.610621 0.142986 0.305 Uiso calc 0.792(3) A 1
H H17C_2 0.656401 0.716174 0.033258 0.305 Uiso calc 0.792(3) A 1
C C17A_2 0.661(2) 0.6669(18) 0.0269(11) 0.046(3) Uani d 0.208(3) A 2
H H17D_2 0.625474 0.749063 -0.018241 0.069 Uiso calc 0.208(3) A 2
H H17E_2 0.752574 0.608189 -0.027517 0.069 Uiso calc 0.208(3) A 2
H H17F_2 0.678945 0.680424 0.094874 0.069 Uiso calc 0.208(3) A 2
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
S1 0.0442(3) 0.0366(3) 0.0397(3) -0.0151(2) -0.0150(2) -0.0017(2)
S2 0.0537(4) 0.0648(4) 0.0817(5) -0.0287(3) -0.0006(3) -0.0267(4)
O1 0.0404(8) 0.0470(9) 0.0600(10) -0.0110(7) -0.0119(7) -0.0071(7)
O2 0.0814(12) 0.0579(10) 0.0484(9) -0.0373(9) -0.0312(8) 0.0044(7)
O3 0.0795(12) 0.0375(9) 0.0799(12) -0.0058(8) -0.0436(10) -0.0121(8)
O4 0.0567(10) 0.0523(9) 0.0416(8) -0.0156(8) -0.0162(7) 0.0049(7)
O5 0.0702(12) 0.0372(9) 0.0896(14) -0.0071(8) -0.0115(10) -0.0044(9)
O6 0.0648(11) 0.0441(9) 0.0575(10) -0.0150(8) 0.0104(8) -0.0171(8)
N1 0.0400(9) 0.0393(9) 0.0426(9) -0.0097(7) -0.0133(7) -0.0065(7)
C1 0.0447(11) 0.0363(10) 0.0380(10) -0.0139(9) -0.0125(9) -0.0009(8)
C2 0.0479(12) 0.0436(11) 0.0382(10) -0.0153(9) -0.0141(9) -0.0009(8)
C3 0.0843(19) 0.0615(16) 0.0626(16) -0.0293(14) -0.0432(15) 0.0135(12)
C4 0.091(2) 0.098(2) 0.095(2) -0.049(2) -0.062(2) 0.0368(19)
C5 0.0508(13) 0.0620(15) 0.0588(14) -0.0145(11) -0.0276(11) -0.0061(11)
C6 0.0382(10) 0.0364(10) 0.0403(10) -0.0095(8) -0.0099(8) -0.0087(8)
C7 0.0413(10) 0.0343(10) 0.0388(10) -0.0127(8) -0.0101(8) -0.0043(8)
C8 0.0446(11) 0.0389(11) 0.0500(12) -0.0172(9) -0.0174(9) 0.0005(9)
C9 0.0739(18) 0.0593(15) 0.0632(16) -0.0208(13) -0.0333(14) 0.0151(12)
C10 0.0672(19) 0.116(3) 0.096(2) -0.0219(19) -0.0418(18) -0.017(2)
C11 0.0476(12) 0.0426(11) 0.0474(12) -0.0156(9) -0.0152(10) -0.0088(9)
C12 0.0610(14) 0.0459(12) 0.0575(14) -0.0215(11) -0.0209(11) -0.0061(10)
C13 0.096(2) 0.0687(17) 0.0725(18) -0.0496(17) -0.0292(16) -0.0091(14)
C14 0.0703(17) 0.085(2) 0.0742(18) -0.0492(16) -0.0134(14) -0.0111(15)
C15 0.0485(12) 0.0390(11) 0.0502(12) -0.0131(9) -0.0140(10) -0.0070(9)
C16 0.0689(19) 0.0710(19) 0.085(2) -0.0228(15) 0.0167(16) -0.0416(16)
C18 0.0558(13) 0.0470(12) 0.0408(11) -0.0238(10) -0.0114(10) 0.0017(9)
S3_1 0.0748(7) 0.0432(5) 0.0734(8) -0.0199(5) -0.0213(6) -0.0125(4)
C19_1 0.0562(12) 0.0403(10) 0.0427(10) -0.0240(9) -0.0108(9) 0.0021(8)
C20_1 0.064(2) 0.050(2) 0.057(2) -0.0153(16) -0.0229(19) -0.0030(19)
C21_1 0.070(2) 0.055(2) 0.0648(18) -0.0298(17) -0.0234(18) -0.0042(15)
C22_1 0.066(2) 0.061(2) 0.0605(19) -0.0267(16) -0.0214(17) -0.0009(18)
S3_2 0.059(2) 0.059(3) 0.069(2) -0.0261(17) -0.0281(19) 0.002(2)
C19_2 0.0562(12) 0.0403(10) 0.0427(10) -0.0240(9) -0.0108(9) 0.0021(8)
C20_2 0.057(3) 0.048(3) 0.051(4) -0.031(3) -0.012(3) 0.002(3)
C21_2 0.062(4) 0.055(4) 0.065(4) -0.030(3) -0.023(3) 0.003(3)
C22_2 0.061(4) 0.051(4) 0.059(4) -0.032(3) -0.019(4) 0.002(3)
C17_2 0.066(4) 0.215(11) 0.328(15) -0.037(6) 0.012(7) -0.201(11)
C17A_2 0.043(7) 0.058(7) 0.018(4) -0.021(6) 0.012(4) -0.009(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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
O2 S1 O1 . . 119.13(11) ?
O2 S1 C7 . . 109.00(10) ?
O1 S1 C7 . . 106.71(10) ?
O2 S1 C1 . . 110.41(10) ?
O1 S1 C1 . . 106.16(10) ?
C7 S1 C1 . . 104.40(10) ?
C14 S2 C11 . . 92.13(13) ?
C8 O4 C9 . . 117.8(2) ?
C15 O6 C16 . . 117.5(2) ?
C6 N1 C2 . . 113.82(16) ?
C6 N1 C5 . . 112.22(17) ?
C2 N1 C5 . . 104.09(17) ?
C6 N1 H1 . . 108.8 ?
C2 N1 H1 . . 108.8 ?
C5 N1 H1 . . 108.8 ?
C15 C1 C18 . . 110.35(17) ?
C15 C1 C2 . . 111.72(18) ?
C18 C1 C2 . . 108.07(17) ?
C15 C1 S1 . . 112.48(14) ?
C18 C1 S1 . . 107.65(15) ?
C2 C1 S1 . . 106.34(14) ?
N1 C2 C3 . . 103.90(19) ?
N1 C2 C1 . . 112.87(16) ?
C3 C2 C1 . . 114.40(19) ?
N1 C2 H2 . . 108.5 ?
C3 C2 H2 . . 108.5 ?
C1 C2 H2 . . 108.5 ?
C4 C3 C2 . . 105.1(2) ?
C4 C3 H3A . . 110.7 ?
C2 C3 H3A . . 110.7 ?
C4 C3 H3B . . 110.7 ?
C2 C3 H3B . . 110.7 ?
H3A C3 H3B . . 108.8 ?
C3 C4 C5 . . 106.6(2) ?
C3 C4 H4A . . 110.4 ?
C5 C4 H4A . . 110.4 ?
C3 C4 H4B . . 110.4 ?
C5 C4 H4B . . 110.4 ?
H4A C4 H4B . . 108.6 ?
N1 C5 C4 . . 103.6(2) ?
N1 C5 H5A . . 111.0 ?
C4 C5 H5A . . 111.0 ?
N1 C5 H5B . . 111.0 ?
C4 C5 H5B . . 111.0 ?
H5A C5 H5B . . 109.0 ?
N1 C6 C11 . . 110.30(17) ?
N1 C6 C7 . . 110.96(16) ?
C11 C6 C7 . . 108.32(17) ?
N1 C6 H6 . . 109.1 ?
C11 C6 H6 . . 109.1 ?
C7 C6 H6 . . 109.1 ?
C8 C7 C6 . . 111.47(16) ?
C8 C7 S1 . . 105.56(14) ?
C6 C7 S1 . . 113.68(14) ?
C8 C7 H7 . . 108.7 ?
C6 C7 H7 . . 108.7 ?
S1 C7 H7 . . 108.7 ?
O3 C8 O4 . . 125.3(2) ?
O3 C8 C7 . . 124.6(2) ?
O4 C8 C7 . . 110.05(18) ?
O4 C9 C10 . . 111.5(2) ?
O4 C9 H9A . . 109.3 ?
C10 C9 H9A . . 109.3 ?
O4 C9 H9B . . 109.3 ?
C10 C9 H9B . . 109.3 ?
H9A C9 H9B . . 108.0 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C6 . . 128.0(2) ?
C12 C11 S2 . . 111.20(18) ?
C6 C11 S2 . . 120.78(15) ?
C11 C12 C13 . . 110.5(2) ?
C11 C12 H12 . . 124.7 ?
C13 C12 H12 . . 124.7 ?
C14 C13 C12 . . 114.2(2) ?
C14 C13 H13 . . 122.9 ?
C12 C13 H13 . . 122.9 ?
C13 C14 S2 . . 112.0(2) ?
C13 C14 H14 . . 124.0 ?
S2 C14 H14 . . 124.0 ?
O5 C15 O6 . . 124.4(2) ?
O5 C15 C1 . . 121.9(2) ?
O6 C15 C1 . . 113.64(18) ?
C17_2 C16 O6 . . 111.8(4) ?
O6 C16 C17A_2 . . 109.3(7) ?
C17_2 C16 H16 . . 124.1 ?
O6 C16 H16 . . 124.1 ?
O6 C16 H16A . . 109.8 ?
C17A_2 C16 H16A . . 109.8 ?
O6 C16 H16B . . 109.8 ?
C17A_2 C16 H16B . . 109.8 ?
H16A C16 H16B . . 108.3 ?
C19_2 C18 C1 . . 118.81(18) ?
C19_1 C18 C1 . . 118.81(18) ?
C19_1 C18 H18A . . 107.6 ?
C1 C18 H18A . . 107.6 ?
C19_1 C18 H18B . . 107.6 ?
C1 C18 H18B . . 107.6 ?
H18A C18 H18B . . 107.0 ?
C19_2 C18 H18C . . 107.6 ?
C1 C18 H18C . . 107.6 ?
C19_2 C18 H18D . . 107.6 ?
C1 C18 H18D . . 107.6 ?
H18C C18 H18D . . 107.0 ?
C19_1 S3_1 C21_1 . . 91.52(18) ?
C20_1 C19_1 C18 . . 127.1(3) ?
C20_1 C19_1 S3_1 . . 109.6(3) ?
C18 C19_1 S3_1 . . 122.94(17) ?
C19_1 C20_1 C22_1 . . 116.2(5) ?
C19_1 C20_1 H20A_1 . . 108.2 ?
C22_1 C20_1 H20A_1 . . 108.2 ?
C19_1 C20_1 H20B_1 . . 108.2 ?
C22_1 C20_1 H20B_1 . . 108.2 ?
H20A_1 C20_1 H20B_1 . . 107.4 ?
C22_1 C21_1 S3_1 . . 113.4(4) ?
C22_1 C21_1 H21_1 . . 123.3 ?
S3_1 C21_1 H21_1 . . 123.3 ?
C21_1 C22_1 C20_1 . . 109.0(5) ?
C21_1 C22_1 H22_1 . . 125.5 ?
C20_1 C22_1 H22_1 . . 125.5 ?
C19_2 S3_2 C21_2 . . 85.3(6) ?
C20_2 C19_2 C18 . . 123.6(7) ?
C20_2 C19_2 S3_2 . . 114.4(6) ?
C18 C19_2 S3_2 . . 121.4(3) ?
C19_2 C20_2 C22_2 . . 114.6(11) ?
C19_2 C20_2 H20_2 . . 122.7 ?
C22_2 C20_2 H20_2 . . 122.7 ?
C22_2 C21_2 S3_2 . . 120.2(12) ?
C22_2 C21_2 H21_2 . . 119.9 ?
S3_2 C21_2 H21_2 . . 119.9 ?
C21_2 C22_2 C20_2 . . 103.9(13) ?
C21_2 C22_2 H22_2 . . 128.1 ?
C20_2 C22_2 H22_2 . . 128.1 ?
C16 C17_2 H17A_2 . . 109.5 ?
C16 C17_2 H17B_2 . . 109.5 ?
H17A_2 C17_2 H17B_2 . . 109.5 ?
C16 C17_2 H17C_2 . . 109.5 ?
H17A_2 C17_2 H17C_2 . . 109.5 ?
H17B_2 C17_2 H17C_2 . . 109.5 ?
C16 C17A_2 H17D_2 . . 109.5 ?
C16 C17A_2 H17E_2 . . 109.5 ?
H17D_2 C17A_2 H17E_2 . . 109.5 ?
C16 C17A_2 H17F_2 . . 109.5 ?
H17D_2 C17A_2 H17F_2 . . 109.5 ?
H17E_2 C17A_2 H17F_2 . . 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
S1 O2 . 1.4270(17) ?
S1 O1 . 1.4324(16) ?
S1 C7 . 1.808(2) ?
S1 C1 . 1.813(2) ?
S2 C14 . 1.694(3) ?
S2 C11 . 1.715(2) ?
O3 C8 . 1.191(3) ?
O4 C8 . 1.324(3) ?
O4 C9 . 1.453(3) ?
O5 C15 . 1.189(3) ?
O6 C15 . 1.314(3) ?
O6 C16 . 1.455(3) ?
N1 C6 . 1.461(3) ?
N1 C2 . 1.463(3) ?
N1 C5 . 1.475(3) ?
N1 H1 . 0.9800 ?
C1 C15 . 1.527(3) ?
C1 C18 . 1.546(3) ?
C1 C2 . 1.551(3) ?
C2 C3 . 1.531(3) ?
C2 H2 . 0.9800 ?
C3 C4 . 1.486(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.512(4) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C11 . 1.503(3) ?
C6 C7 . 1.537(3) ?
C6 H6 . 0.9800 ?
C7 C8 . 1.521(3) ?
C7 H7 . 0.9800 ?
C9 C10 . 1.463(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.387(3) ?
C12 C13 . 1.422(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.335(4) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C16 C17_2 . 1.356(10) ?
C16 C17A_2 . 1.489(19) ?
C16 H16 . 0.9300 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C18 C19_2 . 1.499(3) ?
C18 C19_1 . 1.499(3) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C18 H18C . 0.9700 ?
C18 H18D . 0.9700 ?
S3_1 C19_1 . 1.705(2) ?
S3_1 C21_1 . 1.728(4) ?
C19_1 C20_1 . 1.341(6) ?
C20_1 C22_1 . 1.430(7) ?
C20_1 H20A_1 . 0.9700 ?
C20_1 H20B_1 . 0.9700 ?
C21_1 C22_1 . 1.332(5) ?
C21_1 H21_1 . 0.9300 ?
C22_1 H22_1 . 0.9300 ?
S3_2 C19_2 . 1.704(2) ?
S3_2 C21_2 . 1.728(4) ?
C19_2 C20_2 . 1.341(6) ?
C20_2 C22_2 . 1.430(7) ?
C20_2 H20_2 . 0.9300 ?
C21_2 C22_2 . 1.332(5) ?
C21_2 H21_2 . 0.9300 ?
C22_2 H22_2 . 0.9300 ?
C17_2 H17A_2 . 0.9600 ?
C17_2 H17B_2 . 0.9600 ?
C17_2 H17C_2 . 0.9600 ?
C17A_2 H17D_2 . 0.9600 ?
C17A_2 H17E_2 . 0.9600 ?
C17A_2 H17F_2 . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10B O2 2_575 0.96 2.63 3.227(4) 120.3 yes
C2 H2 O1 2_576 0.98 2.67 3.519(3) 144.7 yes
C5 H5A O1 2_576 0.97 2.69 3.491(3) 140.7 yes
C6 H6 O1 2_576 0.98 2.70 3.560(3) 146.3 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
O2 S1 C1 C15 . . . . 40.84(18) ?
O1 S1 C1 C15 . . . . 171.28(15) ?
C7 S1 C1 C15 . . . . -76.17(17) ?
O2 S1 C1 C18 . . . . -80.94(16) ?
O1 S1 C1 C18 . . . . 49.50(17) ?
C7 S1 C1 C18 . . . . 162.05(14) ?
O2 S1 C1 C2 . . . . 163.44(14) ?
O1 S1 C1 C2 . . . . -66.12(16) ?
C7 S1 C1 C2 . . . . 46.43(16) ?
C6 N1 C2 C3 . . . . -162.13(19) ?
C5 N1 C2 C3 . . . . -39.6(2) ?
C6 N1 C2 C1 . . . . 73.4(2) ?
C5 N1 C2 C1 . . . . -164.14(18) ?
C15 C1 C2 N1 . . . . 60.9(2) ?
C18 C1 C2 N1 . . . . -177.54(17) ?
S1 C1 C2 N1 . . . . -62.20(19) ?
C15 C1 C2 C3 . . . . -57.7(3) ?
C18 C1 C2 C3 . . . . 63.9(2) ?
S1 C1 C2 C3 . . . . 179.27(18) ?
N1 C2 C3 C4 . . . . 24.3(3) ?
C1 C2 C3 C4 . . . . 147.8(2) ?
C2 C3 C4 C5 . . . . -0.2(4) ?
C6 N1 C5 C4 . . . . 163.0(2) ?
C2 N1 C5 C4 . . . . 39.5(3) ?
C3 C4 C5 N1 . . . . -23.8(3) ?
C2 N1 C6 C11 . . . . 175.34(17) ?
C5 N1 C6 C11 . . . . 57.4(2) ?
C2 N1 C6 C7 . . . . -64.6(2) ?
C5 N1 C6 C7 . . . . 177.47(18) ?
N1 C6 C7 C8 . . . . 171.04(16) ?
C11 C6 C7 C8 . . . . -67.7(2) ?
N1 C6 C7 S1 . . . . 51.9(2) ?
C11 C6 C7 S1 . . . . 173.09(13) ?
O2 S1 C7 C8 . . . . 75.37(16) ?
O1 S1 C7 C8 . . . . -54.49(16) ?
C1 S1 C7 C8 . . . . -166.65(14) ?
O2 S1 C7 C6 . . . . -162.15(14) ?
O1 S1 C7 C6 . . . . 67.99(16) ?
C1 S1 C7 C6 . . . . -44.17(16) ?
C9 O4 C8 O3 . . . . -6.6(3) ?
C9 O4 C8 C7 . . . . 172.04(19) ?
C6 C7 C8 O3 . . . . -22.8(3) ?
S1 C7 C8 O3 . . . . 101.0(2) ?
C6 C7 C8 O4 . . . . 158.49(17) ?
S1 C7 C8 O4 . . . . -77.62(19) ?
C8 O4 C9 C10 . . . . -75.7(3) ?
N1 C6 C11 C12 . . . . -124.6(2) ?
C7 C6 C11 C12 . . . . 113.8(3) ?
N1 C6 C11 S2 . . . . 55.8(2) ?
C7 C6 C11 S2 . . . . -65.8(2) ?
C14 S2 C11 C12 . . . . -0.3(2) ?
C14 S2 C11 C6 . . . . 179.4(2) ?
C6 C11 C12 C13 . . . . -179.5(2) ?
S2 C11 C12 C13 . . . . 0.2(3) ?
C11 C12 C13 C14 . . . . -0.1(4) ?
C12 C13 C14 S2 . . . . -0.1(4) ?
C11 S2 C14 C13 . . . . 0.2(3) ?
C16 O6 C15 O5 . . . . 0.4(4) ?
C16 O6 C15 C1 . . . . 178.5(2) ?
C18 C1 C15 O5 . . . . -27.1(3) ?
C2 C1 C15 O5 . . . . 93.1(3) ?
S1 C1 C15 O5 . . . . -147.4(2) ?
C18 C1 C15 O6 . . . . 154.7(2) ?
C2 C1 C15 O6 . . . . -85.0(2) ?
S1 C1 C15 O6 . . . . 34.5(3) ?
C15 O6 C16 C17_2 . . . . -118.1(7) ?
C15 O6 C16 C17A_2 . . . . -141.0(7) ?
C15 C1 C18 C19_2 . . . . -66.3(2) ?
C2 C1 C18 C19_2 . . . . 171.31(19) ?
S1 C1 C18 C19_2 . . . . 56.8(2) ?
C15 C1 C18 C19_1 . . . . -66.3(2) ?
C2 C1 C18 C19_1 . . . . 171.31(19) ?
S1 C1 C18 C19_1 . . . . 56.8(2) ?
C1 C18 C19_1 C20_1 . . . . -107.6(4) ?
C1 C18 C19_1 S3_1 . . . . 80.6(2) ?
C21_1 S3_1 C19_1 C20_1 . . . . 2.3(4) ?
C21_1 S3_1 C19_1 C18 . . . . 175.3(3) ?
C18 C19_1 C20_1 C22_1 . . . . -178.0(4) ?
S3_1 C19_1 C20_1 C22_1 . . . . -5.4(7) ?
C19_1 S3_1 C21_1 C22_1 . . . . 1.4(4) ?
S3_1 C21_1 C22_1 C20_1 . . . . -4.4(7) ?
C19_1 C20_1 C22_1 C21_1 . . . . 6.4(8) ?
C1 C18 C19_2 C20_2 . . . . 89.6(9) ?
C1 C18 C19_2 S3_2 . . . . -99.5(3) ?
C21_2 S3_2 C19_2 C20_2 . . . . -0.9(13) ?
C21_2 S3_2 C19_2 C18 . . . . -172.5(8) ?
C18 C19_2 C20_2 C22_2 . . . . -179.9(11) ?
S3_2 C19_2 C20_2 C22_2 . . . . 8.6(17) ?
C19_2 S3_2 C21_2 C22_2 . . . . -8.0(19) ?
S3_2 C21_2 C22_2 C20_2 . . . . 13(2) ?
C19_2 C20_2 C22_2 C21_2 . . . . -13(2) ?
_cod_database_fobs_code 2243862