#------------------------------------------------------------------------------
#$Date: 2025-01-29 05:24:40 +0200 (Wed, 29 Jan 2025) $
#$Revision: 297519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023364.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_2023364
loop_
_publ_author_name
'Sakami, Toshiki'
'Watanabe, Hikaru'
'Sato, Takuma'
'Okuda, Yasuhiro'
'Wakamatsu, Kan'
'Akashi, Haruo'
'Orita, Akihiro'
_publ_section_title
;
Synthesis and crystal structure of
5,10-bis(phenylsulfonyl)tetrahydrodibenzopentalene
;
_journal_coeditor_code OX2012
_journal_issue 2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S205698902500060X
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C28 H22 O4 S2'
_chemical_formula_moiety 'C28 H22 O4 S2'
_chemical_formula_sum 'C28 H22 O4 S2'
_chemical_formula_weight 486.57
_chemical_name_common
;
5,10-Bis(phenylsulfonyl)tetrahydrodibenzopentalene
;
_chemical_name_systematic
8,16-Bis(benzenesulfonyl)tetracyclo[7.7.0.0^2,7^.0^10,15^]hexadeca-2,4,6,10(15),11,13-hexaene
_space_group_crystal_system orthorhombic
_space_group_IT_number 33
_space_group_name_Hall 'P 2c -2n'
_space_group_name_H-M_alt 'P n a 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 17.2598(3)
_cell_length_b 10.08980(10)
_cell_length_c 13.1810(2)
_cell_measurement_reflns_used 35175
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 31.5740
_cell_measurement_theta_min 2.3130
_cell_volume 2295.44(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_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 293(2)
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device 'abstract diffractometer'
_diffrn_measurement_device_type 'Rigaku VariMax Saturn724'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0360
_diffrn_reflns_av_unetI/netI 0.0231
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 42446
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 31.528
_diffrn_reflns_theta_min 2.338
_diffrn_source 'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.267
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.82985
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.408
_exptl_crystal_description plate
_exptl_crystal_F_000 1016
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.455
_refine_diff_density_min -0.386
_refine_ls_abs_structure_details
;
Flack x determined using 3042 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.048(15)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.125
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 307
_refine_ls_number_reflns 7150
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.125
_refine_ls_R_factor_all 0.0346
_refine_ls_R_factor_gt 0.0306
_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^)+(0.0578P)^2^+0.1545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0796
_refine_ls_wR_factor_ref 0.0878
_reflns_number_gt 6863
_reflns_number_total 7150
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ox2012.cif
_cod_data_source_block I
_cod_database_code 2023364
_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 0.961
_shelx_estimated_absorpt_t_max 0.987
_shelx_hkl_file
;
0 0 -11 -1.12 1.98
0 0 -10 3087.55 29.03
0 0 -9 0.69 1.35
0 0 -9 1.60 1.54
0 0 -8 97.10 4.11
0 0 -8 104.60 4.85
0 0 -7 0.85 1.13
0 0 -7 -0.29 1.06
0 0 -7 -0.80 1.23
0 0 -6 2894.80 18.51
0 0 -6 2885.15 19.29
0 0 -5 0.70 0.87
0 0 -5 -1.26 1.06
0 0 -5 0.07 1.09
0 0 -5 -0.76 0.98
0 0 -4 2618.35 15.84
0 0 -4 2575.26 16.03
0 0 -4 2609.25 14.99
0 0 -3 1.73 0.82
0 0 -3 1.66 0.86
0 0 -3 0.00 0.72
0 0 -3 -0.23 0.65
0 0 3 1.30 0.76
0 0 3 0.81 0.71
0 0 3 -0.45 0.75
0 0 3 0.75 0.63
0 0 4 2633.86 14.67
0 0 4 2659.34 15.95
0 0 5 0.17 0.89
0 0 5 -0.91 0.98
0 0 5 0.59 0.83
0 0 5 -0.29 0.81
0 0 6 2917.41 20.58
0 0 6 2895.87 19.26
0 0 6 2886.66 20.69
0 0 7 1.20 1.16
0 0 7 0.73 1.11
0 0 7 0.63 1.30
0 0 7 -1.24 1.20
0 0 7 0.74 1.18
0 0 8 99.33 4.82
0 0 8 89.71 4.68
0 0 8 88.66 4.02
0 0 8 97.89 4.40
0 0 9 2.30 1.91
0 0 9 -0.46 1.52
0 0 10 3147.55 30.51
0 0 10 3169.76 29.39
0 0 11 0.05 3.08
0 0 11 0.61 1.99
0 0 11 -2.59 2.24
0 0 12 561.53 16.73
0 0 12 611.96 15.15
0 0 12 583.57 13.80
0 0 13 -3.51 3.67
0 0 13 1.79 2.81
0 0 13 1.75 2.47
0 0 13 -0.72 2.26
0 0 14 178.36 10.96
0 0 14 173.14 8.32
0 0 14 181.37 9.89
0 0 14 195.60 9.75
0 0 15 0.20 3.22
0 0 15 2.48 3.30
0 0 16 569.50 18.76
0 0 16 612.73 18.38
0 1 -13 148.90 6.93
0 -1 -12 0.66 2.02
0 1 -12 2.47 2.32
0 -1 -11 57.84 4.17
0 -1 -11 62.06 4.48
0 1 -11 59.01 4.21
0 -1 -10 4.23 1.74
0 -1 -10 5.10 1.89
0 1 -10 0.81 1.81
0 1 -10 4.59 2.03
0 -1 -9 248.21 7.49
0 -1 -9 241.70 7.27
0 1 -9 247.22 8.32
0 1 -9 250.11 7.37
0 -1 -8 1.54 1.20
0 -1 -8 2.02 1.35
0 1 -8 2.05 1.61
0 1 -8 0.36 1.33
0 -1 -7 1023.50 13.46
0 1 -7 1035.66 14.93
0 1 -7 1058.12 13.30
0 -1 -6 9.39 1.73
0 -1 -6 5.59 1.24
0 1 -6 6.00 1.76
0 1 -6 4.65 1.21
0 1 -6 5.52 1.59
0 -1 -5 198.34 5.25
0 1 -5 201.49 5.74
0 1 -5 201.52 4.26
0 1 -5 204.44 5.28
0 -1 -4 2.58 1.01
0 1 -4 3.09 1.34
0 -1 -4 0.70 0.75
0 1 -4 1.89 0.74
0 1 -4 2.94 1.09
0 1 -3 416.87 6.65
0 -1 -3 401.64 4.68
0 1 -3 389.74 6.11
0 -1 -3 422.94 6.75
0 -1 -3 392.00 5.93
0 1 -3 412.24 4.02
0 1 -3 400.54 5.73
0 -1 -2 0.03 0.94
0 1 -2 1.95 0.83
0 -1 -2 1.08 0.74
0 1 -2 2.25 0.88
0 -1 -2 0.31 0.45
0 1 -2 0.85 0.70
0 -1 -1 3124.61 14.20
0 -1 -1 3549.21 13.36
0 1 0 -0.15 0.24
0 -1 0 0.08 0.33
0 -1 0 -0.31 0.28
0 1 0 0.61 0.41
0 1 0 0.35 0.42
0 -1 0 0.19 0.30
0 -1 0 0.19 0.42
0 1 0 -0.07 0.24
0 -1 1 3305.40 13.66
0 1 1 -0.56 0.47
0 -1 1 3193.66 13.91
0 1 1 3657.26 14.35
0 1 1 -0.05 0.48
0 -1 1 -0.13 0.34
0 -1 1 -0.32 0.56
0 1 2 1.67 0.50
0 -1 2 1.98 0.87
0 1 2 0.36 0.75
0 -1 2 0.29 0.91
0 1 2 0.71 0.77
0 1 2 0.62 0.94
0 1 2 -0.11 0.86
0 -1 2 0.51 0.63
0 -1 3 397.77 6.49
0 1 3 414.67 4.81
0 1 3 402.52 6.45
0 1 3 416.98 6.38
0 1 3 415.11 7.01
0 1 3 428.80 6.60
0 -1 3 398.57 3.65
0 -1 3 404.10 5.92
0 -1 4 0.35 1.07
0 1 4 1.68 0.69
0 1 4 1.86 1.32
0 -1 4 0.62 1.12
0 1 4 2.43 0.84
0 1 4 1.30 1.02
0 -1 4 2.14 0.69
0 1 4 1.52 1.21
0 1 4 1.74 1.08
0 -1 4 1.00 0.60
0 -1 4 0.49 0.83
0 -1 5 220.86 5.90
0 1 5 236.28 4.93
0 1 5 222.45 6.39
0 1 5 228.96 4.53
0 -1 5 208.90 5.51
0 -1 5 217.43 4.80
0 1 5 228.08 5.84
0 1 5 229.94 6.43
0 1 5 228.06 5.84
0 -1 5 234.81 4.10
0 -1 5 215.08 5.51
0 1 6 2.87 1.09
0 -1 6 3.97 1.61
0 1 6 5.94 1.93
0 -1 6 3.26 1.49
0 1 6 4.60 1.17
0 1 6 5.40 1.56
0 -1 6 5.59 1.26
0 1 6 4.41 1.79
0 1 6 5.73 1.36
0 -1 6 5.86 1.11
0 -1 6 4.09 1.39
0 1 7 1034.74 12.62
0 1 7 1041.84 16.18
0 1 7 1018.21 11.64
0 -1 7 1000.29 13.74
0 -1 7 1006.77 12.43
0 1 7 1067.62 15.45
0 -1 7 1030.99 10.62
0 -1 7 1040.73 14.32
0 1 8 0.69 1.29
0 -1 8 4.90 1.65
0 1 8 -0.23 1.59
0 1 8 1.24 2.14
0 -1 8 2.08 1.13
0 -1 8 0.45 1.29
0 -1 9 251.79 7.24
0 1 9 244.65 8.54
0 1 9 258.04 9.33
0 -1 9 262.67 6.39
0 -1 9 258.49 8.30
0 1 10 2.14 2.52
0 -1 10 5.92 2.13
0 1 10 6.14 2.48
0 -1 10 1.55 1.72
0 1 11 63.63 5.90
0 -1 11 57.01 4.75
0 -1 11 59.59 4.44
0 1 11 67.23 5.24
0 1 12 3.59 3.18
0 -1 12 0.90 2.64
0 -1 12 -0.63 2.20
0 1 12 -1.06 2.11
0 1 12 1.58 2.47
0 -1 12 1.31 1.97
0 1 13 156.40 9.21
0 -1 13 155.03 9.40
0 1 13 154.98 8.39
0 -1 13 152.00 8.26
0 -1 13 150.56 6.99
0 1 13 163.97 8.37
0 1 14 1.93 3.98
0 -1 14 -2.80 3.99
0 1 14 1.08 2.85
0 -1 14 3.39 3.38
0 -1 14 3.18 3.11
0 1 14 1.24 2.94
0 1 14 -2.25 3.04
0 -1 14 -1.03 2.47
0 -1 15 201.98 12.28
0 1 15 224.43 11.16
0 -1 15 200.13 10.26
0 -1 15 225.37 12.10
0 1 15 206.99 10.55
0 1 15 195.05 9.80
0 -1 16 3.92 4.11
0 1 16 2.40 3.32
0 -1 16 5.44 3.80
0 -1 17 111.53 9.79
0 1 17 127.85 9.31
0 2 -15 7.44 3.20
0 2 -14 134.44 7.22
0 -2 -13 5.20 2.52
0 -2 -13 -3.13 2.38
0 2 -13 4.40 2.59
0 -2 -12 5.83 2.38
0 -2 -12 1.89 1.81
0 2 -12 3.25 2.37
0 -2 -11 1.11 1.97
0 -2 -11 4.02 2.04
0 2 -11 3.11 2.13
0 -2 -10 2308.93 24.69
0 -2 -10 2319.22 22.43
0 2 -10 2277.03 24.51
0 -2 -9 2.35 1.61
0 -2 -9 2.72 1.51
0 2 -9 5.56 2.02
0 -2 -8 243.01 7.59
0 -2 -8 258.44 6.53
0 2 -8 255.09 7.63
0 -2 -7 3.19 1.52
0 -2 -7 0.63 1.05
0 2 -7 0.28 0.92
0 2 -7 2.13 1.46
0 -2 -6 494.60 9.65
0 2 -6 497.18 6.42
0 2 -6 509.48 9.89
0 -2 -5 0.00 0.91
0 2 -5 0.39 1.35
0 -2 -5 -0.71 1.71
0 -2 -5 0.90 1.40
0 2 -5 0.59 0.73
0 2 -5 -0.88 1.15
0 -2 -4 559.84 6.26
0 -2 -4 550.46 9.38
0 -2 -4 539.83 8.81
0 2 -4 532.09 4.64
0 2 -4 526.31 8.30
0 -2 -3 0.30 0.60
0 -2 -3 2.37 1.50
0 2 -3 0.78 1.21
0 -2 -3 -0.49 1.21
0 2 -3 1.15 0.44
0 2 -3 0.45 1.05
0 -2 -2 2465.41 16.03
0 2 -2 2272.84 16.11
0 -2 -2 2317.38 15.79
0 -2 -2 2496.84 18.22
0 2 -2 2311.44 9.24
0 -2 -2 2356.46 11.32
0 2 -2 2416.57 14.99
0 -2 -1 -1.04 1.17
0 2 -1 -0.15 1.02
0 -2 -1 0.70 0.90
0 2 -1 -0.24 0.69
0 -2 -1 0.81 1.19
0 2 -1 -1.39 1.33
0 -2 -1 1.05 0.82
0 2 -1 0.64 0.94
0 -2 0 7831.45 27.26
0 2 1 0.26 1.12
0 -2 1 0.46 1.07
0 2 1 -0.15 1.04
0 2 1 1.94 1.09
0 -2 1 0.43 0.71
0 2 1 0.86 0.89
0 -2 1 -0.13 1.13
0 -2 1 -0.27 0.98
0 -2 2 2344.40 16.23
0 2 2 2360.18 14.94
0 -2 2 2346.27 16.86
0 2 2 2453.58 16.87
0 -2 2 2289.41 10.02
0 -2 2 2308.98 14.41
0 2 2 2498.88 12.55
0 -2 2 2248.41 18.31
0 2 3 1.84 0.76
0 -2 3 -0.69 1.65
0 -2 3 1.90 1.16
0 2 3 -0.90 1.13
0 -2 3 1.35 1.27
0 2 3 0.39 1.14
0 2 3 -0.71 1.40
0 -2 3 -0.05 0.44
0 2 3 -0.54 1.25
0 -2 3 1.87 1.11
0 -2 4 519.68 10.78
0 2 4 548.77 6.50
0 -2 4 522.94 9.23
0 2 4 517.91 8.35
0 -2 4 506.03 9.01
0 2 4 547.13 9.19
0 2 4 513.25 9.85
0 -2 4 521.10 4.44
0 2 4 535.60 9.26
0 -2 4 519.94 8.25
0 -2 5 0.94 1.37
0 2 5 0.79 0.87
0 2 5 1.21 1.56
0 -2 5 2.04 1.50
0 2 5 1.17 1.62
0 2 5 -0.81 1.80
0 2 5 1.06 1.58
0 -2 5 0.38 0.58
0 -2 5 0.35 1.39
0 2 6 545.20 7.91
0 2 6 524.16 10.39
0 2 6 537.32 7.46
0 2 6 536.21 11.51
0 -2 6 531.11 5.83
0 -2 6 516.61 9.53
0 2 7 0.29 0.92
0 2 7 0.58 1.62
0 2 7 1.71 1.07
0 -2 7 2.14 1.11
0 2 7 2.36 1.77
0 -2 7 1.02 0.80
0 -2 7 2.81 1.41
0 2 8 236.30 8.18
0 2 8 258.08 6.09
0 2 8 248.49 6.42
0 2 8 257.93 8.85
0 -2 8 249.94 5.00
0 -2 8 251.71 7.85
0 -2 9 3.84 2.49
0 2 9 2.26 1.41
0 -2 9 3.21 1.43
0 2 9 3.34 2.31
0 2 9 4.49 2.26
0 -2 9 2.68 1.12
0 -2 9 6.71 2.11
0 -2 10 2242.51 31.17
0 -2 10 2251.89 20.34
0 2 10 2206.77 27.43
0 -2 10 2241.30 17.51
0 -2 10 2257.79 25.86
0 2 11 3.78 2.69
0 -2 11 6.98 3.41
0 -2 11 2.43 2.36
0 -2 11 -1.06 1.77
0 2 11 3.07 2.69
0 2 12 5.47 3.43
0 -2 12 4.67 3.25
0 -2 12 5.98 2.65
0 -2 12 3.66 2.01
0 2 12 4.88 3.02
0 2 13 -1.26 3.04
0 -2 13 1.63 2.41
0 -2 13 5.79 3.92
0 -2 13 1.54 2.14
0 2 13 0.55 2.63
0 -2 14 155.68 8.70
0 2 14 149.05 8.77
0 -2 14 147.12 10.01
0 2 14 142.67 8.63
0 -2 15 6.79 3.83
0 2 15 7.16 3.46
0 -2 15 3.41 4.12
0 2 15 -1.14 3.65
0 2 16 38.88 5.80
0 -2 16 48.43 7.41
0 2 16 41.68 6.04
0 -2 17 4.43 5.05
0 2 17 3.32 3.80
0 3 -16 7.08 3.42
0 -3 -15 435.68 14.05
0 3 -15 441.61 13.86
0 -3 -14 2.79 2.72
0 3 -14 0.33 2.75
0 -3 -13 522.46 14.24
0 -3 -13 513.53 12.02
0 3 -13 504.56 14.00
0 -3 -12 3.75 2.58
0 -3 -12 6.83 2.18
0 3 -12 6.77 2.95
0 -3 -11 419.42 11.81
0 -3 -11 434.58 9.91
0 3 -11 431.54 11.94
0 -3 -10 16.96 3.16
0 -3 -10 14.10 2.28
0 3 -10 14.23 3.25
0 -3 -9 1404.19 20.02
0 3 -9 1425.89 19.96
0 -3 -8 0.63 1.65
0 -3 -8 0.02 1.06
0 3 -8 0.90 0.90
0 3 -8 1.38 1.94
0 -3 -7 1257.47 17.33
0 3 -7 1243.16 9.67
0 -3 -6 1.04 0.98
0 3 -6 1.74 1.68
0 -3 -6 2.90 2.03
0 -3 -6 4.50 1.70
0 3 -6 0.29 0.69
0 3 -6 0.55 1.41
0 -3 -5 192.46 4.18
0 3 -5 177.23 6.38
0 -3 -5 188.68 6.64
0 -3 -5 182.75 6.18
0 3 -5 184.49 3.00
0 3 -5 175.74 5.77
0 -3 -4 0.85 0.76
0 -3 -4 0.83 1.65
0 3 -4 1.03 1.55
0 -3 -4 4.03 1.79
0 3 -4 2.22 0.62
0 3 -4 0.78 1.32
0 -3 -3 1491.26 15.71
0 3 -3 1441.20 16.01
0 -3 -3 1521.62 15.79
0 3 -3 1449.68 8.63
0 -3 -3 1501.37 10.85
0 3 -3 1493.31 14.66
0 -3 -2 0.73 1.47
0 3 -2 0.94 1.37
0 -3 -2 0.59 1.22
0 -3 -2 -0.40 1.38
0 3 -2 1.34 0.83
0 -3 -2 0.07 0.89
0 3 -2 3.52 1.20
0 -3 -1 395.11 7.70
0 3 -1 377.93 7.55
0 -3 -1 411.30 7.61
0 -3 -1 403.95 7.91
0 3 -1 370.89 6.05
0 -3 -1 385.52 6.78
0 3 -1 384.66 8.06
0 3 -1 394.17 7.14
0 -3 0 -0.30 1.24
0 3 0 -0.84 1.25
0 3 0 -0.70 1.22
0 -3 0 1.55 1.19
0 -3 0 -1.20 1.23
0 3 0 -0.72 1.19
0 -3 0 -1.87 1.40
0 3 0 -0.49 1.28
0 3 1 370.46 7.21
0 -3 1 380.19 7.78
0 3 1 390.88 7.47
0 -3 1 350.37 6.06
0 3 1 364.42 7.28
0 3 1 365.48 6.76
0 -3 1 365.84 7.94
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-22 5 -1 83.17 8.03
-22 -5 -1 87.90 9.08
22 5 -1 76.95 10.18
22 -5 0 95.00 9.09
-22 -5 0 89.11 8.48
-22 5 0 110.56 9.01
-22 -5 0 89.85 9.15
22 5 0 100.98 11.47
22 -5 1 60.37 7.87
-22 -5 1 72.66 7.52
-22 5 1 54.03 6.91
-22 -5 1 59.25 8.30
22 5 1 73.99 10.55
22 -5 2 1.45 4.00
-22 5 2 4.22 4.05
-22 -5 2 3.65 5.30
22 -5 2 6.01 8.17
22 5 2 -1.30 7.01
22 -5 3 9.21 4.27
-22 5 3 14.78 4.78
-22 -5 3 8.03 5.63
22 -5 3 27.63 9.76
22 5 3 22.64 8.04
22 -5 4 84.68 8.91
-22 5 4 89.89 8.61
-22 -5 4 82.63 9.69
22 -5 4 89.45 12.79
22 -5 5 180.74 17.51
-22 -5 5 159.81 13.02
22 -5 5 135.20 10.85
-22 5 6 6.34 5.40
22 -5 6 14.43 5.58
-22 5 7 15.18 7.05
22 6 -5 19.77 5.30
22 6 -4 59.67 7.49
22 6 -4 47.09 8.98
22 6 -3 63.79 9.97
-22 -6 -3 58.77 7.74
22 6 -2 98.69 11.26
-22 -6 -2 82.43 8.72
-22 -6 -2 100.10 9.93
-22 -6 -1 6.01 4.99
-22 -6 -1 11.01 5.73
22 6 -1 7.84 7.01
22 6 0 89.71 11.48
-22 -6 0 77.46 9.33
-22 -6 0 76.55 8.16
22 6 1 -0.70 6.96
-22 -6 1 13.79 6.31
-22 -6 2 99.19 10.39
22 -6 3 75.54 12.62
-22 -6 3 54.88 8.33
22 -6 4 56.74 11.85
22 -6 5 54.15 12.54
-22 -7 -2 39.25 7.37
-22 -7 -2 35.65 7.67
-22 -7 -1 21.94 6.91
-22 -7 0 1.55 5.13
-23 0 -5 2.76 4.29
23 0 -5 3.77 4.00
-23 0 -4 3.19 4.25
23 0 -4 -5.00 4.46
-23 0 -3 3.86 4.29
23 0 -3 0.86 3.63
-23 0 -2 -0.77 3.88
23 0 -2 3.98 3.66
-23 0 -1 -4.48 3.91
23 0 -1 7.34 4.12
23 0 -1 1.03 6.36
-23 0 0 -0.30 3.65
23 0 0 1.08 3.64
23 0 0 8.74 6.82
-23 0 1 0.34 3.64
23 0 1 1.26 3.22
23 0 1 -9.64 7.42
-23 0 2 3.66 4.01
23 0 2 4.92 3.74
23 0 2 2.35 6.59
23 0 3 -3.85 3.55
-23 0 3 1.27 3.67
-23 0 3 8.00 5.42
23 0 3 7.83 7.69
-23 0 4 -0.67 3.80
-23 0 4 3.82 5.53
23 0 4 -4.28 7.38
-23 0 5 0.13 4.01
-23 0 5 0.40 5.31
23 0 5 -11.00 8.14
-23 0 6 -4.69 4.19
-23 0 6 6.51 5.88
23 0 6 1.94 8.17
-23 0 7 0.16 5.43
-23 -1 -5 6.96 4.66
23 -1 -5 4.60 4.35
23 1 -5 13.26 4.89
-23 1 -4 16.40 5.37
-23 -1 -4 10.72 4.71
23 -1 -4 10.25 4.46
23 1 -4 7.72 4.17
-23 1 -3 23.62 5.54
-23 -1 -3 26.96 5.82
23 -1 -3 12.91 4.47
23 1 -3 25.79 5.62
-23 1 -2 38.96 6.17
-23 -1 -2 38.27 5.94
23 -1 -2 37.18 6.43
23 1 -2 41.81 6.22
23 1 -2 36.57 7.97
-23 1 -1 10.02 4.50
-23 -1 -1 2.13 4.35
23 -1 -1 4.97 3.73
23 1 -1 6.82 4.04
23 1 -1 7.08 6.40
-23 1 0 274.26 13.17
-23 -1 0 262.52 13.07
23 -1 0 277.68 13.67
23 1 0 278.31 13.15
23 -1 0 291.32 17.34
23 1 0 312.98 17.71
-23 1 1 7.86 4.49
-23 -1 1 7.25 3.94
23 -1 1 4.31 3.64
23 1 1 8.64 3.84
23 1 1 7.88 7.04
23 -1 1 15.56 7.67
23 1 2 40.12 5.68
23 -1 2 22.32 4.96
-23 -1 2 32.92 5.56
-23 1 2 28.24 5.49
-23 -1 2 41.96 6.88
23 -1 2 31.94 8.54
23 -1 3 21.97 4.80
-23 1 3 30.58 5.45
-23 -1 3 22.12 4.98
-23 1 3 31.89 6.50
-23 -1 3 23.64 6.35
23 -1 3 36.05 9.26
23 1 3 22.13 8.34
23 -1 4 9.24 3.84
-23 1 4 18.64 5.15
-23 -1 4 15.79 4.65
-23 -1 4 8.65 5.65
-23 1 4 0.76 5.18
23 -1 4 15.78 8.23
23 1 4 5.35 7.09
-23 1 5 5.39 3.92
-23 -1 5 6.57 4.00
-23 -1 5 1.90 5.41
-23 1 5 10.74 6.12
23 -1 5 17.63 9.51
23 1 5 0.45 7.42
-23 1 6 216.77 11.55
-23 1 6 239.58 15.38
-23 -1 6 204.43 14.46
23 -1 6 226.08 18.71
-23 1 7 110.71 8.71
-23 1 7 114.87 11.71
23 2 -5 57.16 7.31
-23 2 -4 24.52 5.65
23 -2 -4 25.91 5.67
23 2 -4 18.24 4.90
-23 2 -3 155.14 10.69
-23 -2 -3 167.24 11.17
23 -2 -3 182.05 12.06
23 2 -3 160.84 10.87
-23 2 -2 54.36 7.00
-23 -2 -2 60.81 7.40
23 -2 -2 68.71 7.76
23 2 -2 61.48 7.14
23 2 -2 66.25 9.37
-23 2 -1 92.74 8.60
-23 -2 -1 89.06 8.24
23 2 -1 100.82 8.41
23 -2 -1 88.20 8.44
23 2 -1 67.63 9.77
-23 2 0 13.48 4.55
-23 -2 0 26.08 5.28
23 -2 0 16.79 4.81
23 2 0 19.30 4.72
23 2 0 15.78 7.23
23 -2 0 7.23 6.58
23 2 1 97.37 8.05
23 -2 1 77.10 7.87
-23 2 1 92.22 8.33
-23 -2 1 79.37 7.73
-23 -2 1 92.77 8.87
23 -2 1 69.10 10.58
23 -2 2 31.69 5.57
-23 2 2 46.32 6.39
-23 -2 2 52.73 6.49
-23 -2 2 56.51 7.78
23 2 2 50.98 9.58
23 -2 2 38.97 9.21
23 -2 3 157.87 10.49
-23 -2 3 146.59 9.69
-23 2 3 172.19 10.66
-23 -2 3 175.01 12.42
23 -2 3 160.70 14.86
23 2 3 190.37 15.76
23 -2 4 24.11 5.04
-23 2 4 23.94 4.99
-23 -2 4 35.97 5.88
-23 -2 4 22.08 6.38
-23 2 4 18.81 6.18
23 2 4 41.16 9.96
23 -2 4 20.67 9.18
23 -2 5 53.03 6.86
-23 2 5 43.06 6.16
-23 2 5 49.92 8.20
-23 -2 5 62.58 8.63
23 -2 5 55.78 11.66
23 2 5 36.87 10.02
-23 2 6 39.92 6.39
-23 -2 6 38.52 7.74
-23 2 6 55.34 8.42
23 -2 6 57.53 11.76
-23 2 7 30.27 5.67
-23 2 7 34.45 8.08
23 3 -5 1.03 4.02
-23 -3 -4 21.27 5.80
23 3 -4 26.54 5.75
-23 3 -3 137.27 10.07
-23 -3 -3 108.73 9.41
23 -3 -3 126.40 10.28
23 3 -3 136.14 10.19
23 3 -3 108.70 11.06
-23 -3 -2 9.74 4.43
-23 3 -2 10.93 4.60
23 3 -2 12.10 4.29
23 -3 -2 10.14 4.51
23 3 -2 7.83 6.12
-23 3 -1 164.87 10.96
-23 -3 -1 149.89 10.45
23 3 -1 165.93 10.44
23 -3 -1 164.38 11.35
-23 -3 0 0.94 4.01
-23 3 0 6.54 4.51
23 -3 0 14.80 4.84
23 3 0 6.68 4.00
23 -3 1 163.40 11.08
-23 -3 1 119.21 9.12
-23 3 1 149.94 10.35
-23 -3 1 130.32 10.57
23 -3 1 160.96 14.37
23 3 1 175.14 14.85
23 -3 2 11.81 4.52
-23 3 2 10.38 4.60
-23 -3 2 7.89 4.38
-23 -3 2 18.70 5.85
23 3 2 10.51 7.51
23 -3 2 12.45 8.11
23 -3 3 101.13 9.29
-23 -3 3 111.30 8.72
-23 3 3 136.33 9.85
-23 -3 3 116.88 10.61
23 -3 3 131.30 14.04
23 3 3 117.64 12.94
23 -3 4 25.15 5.45
-23 3 4 21.18 5.25
-23 -3 4 34.42 6.96
23 3 4 17.42 7.83
23 -3 4 25.69 9.24
23 -3 5 17.37 5.24
-23 3 5 11.42 4.55
-23 -3 5 4.70 5.42
23 -3 5 15.52 10.18
-23 3 6 15.46 5.07
23 -3 6 13.26 4.80
-23 3 6 19.98 7.16
-23 3 7 68.39 9.67
23 4 -5 14.15 5.31
23 4 -4 36.90 6.52
-23 -4 -3 17.60 5.72
23 4 -3 19.66 4.93
23 4 -3 22.40 7.59
-23 -4 -2 37.79 6.72
23 4 -2 30.59 5.50
23 4 -2 47.78 8.86
-23 -4 -1 79.44 8.31
23 -4 -1 88.43 8.80
23 4 -1 102.24 11.71
23 -4 0 199.31 12.66
-23 -4 0 190.24 11.60
-23 -4 0 208.48 13.05
23 4 0 208.18 15.60
23 -4 1 85.57 8.81
-23 -4 1 88.38 8.29
-23 4 1 93.41 8.60
-23 -4 1 89.06 9.34
23 4 1 104.80 12.06
23 -4 2 25.66 5.48
-23 -4 2 35.29 6.03
-23 -4 2 26.68 6.34
23 -4 2 43.45 10.39
23 4 2 31.77 8.85
23 -4 3 16.61 5.17
-23 -4 3 13.33 5.92
23 -4 3 20.99 9.27
23 4 3 13.12 7.97
23 -4 4 30.98 6.25
-23 -4 4 29.09 7.23
23 -4 4 41.87 10.74
23 -4 5 14.89 5.29
23 -4 5 46.09 11.71
23 5 -4 55.05 7.53
23 5 -3 175.05 11.50
23 5 -3 172.06 13.77
23 5 -2 4.54 6.49
-23 -5 -2 18.98 5.96
23 5 -1 16.72 7.85
-23 -5 -1 28.85 6.20
23 5 0 9.09 7.30
-23 -5 0 1.71 5.28
-23 -5 0 4.04 4.32
23 5 1 30.08 8.83
-23 -5 1 21.27 6.51
-23 -5 1 23.82 5.67
-23 -5 2 10.71 6.04
-23 -5 3 162.45 13.03
23 -5 3 171.16 16.70
23 -5 4 52.08 11.96
-23 -6 -1 10.26 5.34
-23 -6 0 27.26 6.92
24 0 -3 100.65 9.20
-24 0 -2 189.31 11.96
24 0 -2 170.95 11.56
-24 0 -1 165.78 11.37
24 0 -1 160.12 11.03
-24 0 0 37.80 5.91
24 0 0 50.71 6.69
24 0 0 57.97 10.35
-24 0 1 174.69 11.01
24 0 1 158.60 10.61
24 0 1 178.81 15.04
-24 0 2 150.95 10.21
24 0 2 151.66 10.18
24 0 2 169.70 15.19
-24 0 3 121.39 9.30
24 0 3 117.30 13.54
-24 0 4 95.08 8.33
-24 0 4 98.53 10.12
24 0 4 110.20 13.66
-24 0 5 42.07 6.19
-24 0 5 44.26 8.45
24 -1 -3 34.08 6.37
24 1 -3 28.20 5.89
-24 -1 -2 28.85 6.14
24 -1 -2 38.99 6.40
24 1 -2 42.88 6.48
-24 1 -1 26.27 5.68
-24 -1 -1 30.33 6.27
24 -1 -1 22.83 5.54
24 1 -1 26.69 5.54
24 1 -1 16.28 7.91
-24 -1 0 39.07 6.43
-24 1 0 33.12 5.99
24 -1 0 29.36 5.71
24 1 0 29.21 5.54
24 1 0 38.61 8.88
-24 1 1 24.58 5.59
-24 -1 1 27.13 5.65
24 1 1 33.34 5.84
24 -1 1 22.54 5.40
24 1 1 35.80 9.35
24 -1 1 16.93 8.16
-24 1 2 35.19 6.19
-24 -1 2 35.97 6.03
24 -1 2 37.95 6.23
24 1 2 39.70 10.07
24 -1 2 35.37 9.42
24 -1 3 32.79 5.71
-24 1 3 24.10 5.48
-24 -1 3 20.48 5.06
-24 -1 3 22.56 6.26
24 1 3 28.46 9.23
24 -1 3 38.14 10.27
24 -1 4 60.29 7.07
-24 1 4 54.98 7.10
-24 -1 4 56.81 6.91
-24 -1 4 63.00 8.84
24 -1 4 45.05 10.45
24 1 4 50.09 10.98
-24 1 5 8.04 4.69
-24 -1 5 13.85 6.60
-24 1 5 10.10 6.01
-24 1 6 112.68 11.56
24 2 -3 27.99 5.82
-24 -2 -2 12.67 5.24
24 2 -2 17.86 5.22
-24 -2 -1 63.91 7.49
24 -2 -1 69.13 7.94
24 2 -1 57.52 7.22
24 2 -1 59.96 9.75
-24 -2 0 -3.13 4.37
24 -2 0 9.25 4.54
24 2 0 5.49 3.81
24 2 0 0.29 7.25
-24 2 1 61.16 7.42
-24 -2 1 65.19 7.60
24 -2 1 58.39 7.58
24 -2 1 59.68 10.76
24 2 1 64.55 10.70
-24 2 2 18.91 5.45
-24 -2 2 14.97 5.16
24 -2 2 17.13 5.00
24 2 2 9.88 7.61
24 -2 2 4.66 7.90
24 -2 3 18.67 5.17
-24 2 3 28.09 5.66
-24 -2 3 27.45 5.69
-24 -2 3 31.42 7.06
24 2 3 30.45 9.32
24 -2 3 35.22 9.81
24 -2 4 17.45 4.93
-24 -2 4 18.54 6.21
24 -2 4 21.45 9.43
-24 -2 5 10.48 6.34
24 3 -3 22.34 5.49
24 3 -2 32.77 5.86
24 3 -2 38.03 8.59
-24 -3 -1 24.67 5.79
24 3 -1 23.23 5.33
24 3 -1 24.29 8.02
-24 -3 0 104.06 9.28
24 3 0 129.58 13.00
-24 -3 1 24.34 5.84
24 -3 1 29.89 5.96
24 3 1 29.51 9.02
24 -3 2 20.24 5.20
-24 -3 2 26.67 5.60
-24 -3 2 41.59 7.76
24 3 2 40.05 9.93
24 -3 2 29.00 9.35
24 -3 3 7.39 4.32
-24 -3 3 28.26 7.31
24 -3 3 21.27 9.39
24 -3 4 83.35 8.58
-24 -3 4 93.13 10.46
24 -3 4 67.53 12.34
24 4 -2 8.14 7.44
-24 -4 -1 22.06 6.01
24 4 -1 24.57 8.19
-24 -4 0 29.30 6.07
24 4 0 11.49 7.71
-24 -4 1 8.24 4.67
-24 -4 2 8.23 6.13
24 -4 3 31.98 10.89
25 0 0 3.03 4.17
25 0 1 8.84 8.27
25 0 1 3.63 4.11
25 0 2 -1.43 7.58
25 1 -1 136.16 10.43
25 1 0 53.94 10.15
25 1 0 35.56 6.13
25 1 1 129.31 13.66
25 -1 1 137.35 10.53
25 -1 2 28.79 9.34
25 -1 2 36.44 6.31
25 2 0 6.39 7.64
0 0 0 0.00 0.00
TITL 190912a in Pna2(1)
REM Pna2(1) (#33, found as Pc2(1)n in cab setting)
CELL 0.71073 17.259805 10.089819 13.181026 90.0000 90.0000 90.0000
ZERR 10.00 0.000251 0.000145 0.000209 0.0000 0.0000 0.0000
LATT -1
SYMM -x,-y, z+1/2
SYMM x+1/2,-y+1/2, z
SYMM -x+1/2, y+1/2, z+1/2
SFAC C H N O
UNIT 110.00 100.00 10.00 10.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 18552
_shelx_res_file
;
TITL 190912a_a.res in Pna2(1)
190912a.res
created by SHELXL-2018/3 at 14:25:41 on 07-Dec-2024
REM Old TITL 190912a in Pna2(1)
REM SHELXT solution in Pna2(1): R1 0.078, Rweak 0.048, Alpha 0.002
REM 2.561 for 233 systematic absences, Orientation as input
REM Flack x = -9.990 ( 0.573 ) from 2165 Parsons' quotients
REM Formula found by SHELXT: C28 O4 Cl2
CELL 0.71073 17.2598 10.0898 13.181 90 90 90
ZERR 4 0.0003 0.0001 0.0002 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,+Z
SYMM 0.5-X,0.5+Y,0.5+Z
SFAC C H O S
UNIT 112 88 16 8
L.S. 30 0 0
PLAN 5
SIZE 0.15 0.1 0.05
CONF
BOND
list 4
fmap 2 53
MORE -1
BOND $H
ACTA
REM
REM
REM
WGHT 0.057800 0.154500
FVAR 0.64352
S1 4 0.653846 0.579431 0.649241 11.00000 0.01851 0.01647 =
0.01135 -0.00361 0.00189 0.00111
S2 4 0.638549 0.132327 0.354091 11.00000 0.01760 0.02063 =
0.01470 -0.00729 0.00205 -0.00383
O1 3 0.691903 0.701593 0.677853 11.00000 0.02700 0.01865 =
0.01895 -0.00793 -0.00161 0.00095
O2 3 0.603886 0.514421 0.721762 11.00000 0.02453 0.02864 =
0.01515 0.00049 0.00862 0.00231
O3 3 0.602832 0.216317 0.278797 11.00000 0.02424 0.03311 =
0.01558 -0.00398 -0.00303 -0.00281
O4 3 0.664694 0.001910 0.323728 11.00000 0.02495 0.02295 =
0.02478 -0.01345 0.00729 -0.00517
C1 1 0.800805 0.029178 0.490555 11.00000 0.01797 0.01620 =
0.02700 -0.00505 0.00448 -0.00139
AFIX 43
H1 2 0.810443 -0.015390 0.430098 11.00000 -1.20000
AFIX 0
C2 1 0.828420 -0.019633 0.582367 11.00000 0.02241 0.01504 =
0.03338 0.00150 0.00249 0.00134
AFIX 43
H2 2 0.857029 -0.097732 0.583286 11.00000 -1.20000
AFIX 0
C3 1 0.813877 0.046551 0.672499 11.00000 0.02405 0.01947 =
0.02450 0.00592 -0.00063 -0.00020
AFIX 43
H3 2 0.832998 0.012462 0.733082 11.00000 -1.20000
AFIX 0
C4 1 0.770702 0.164252 0.673520 11.00000 0.02293 0.01726 =
0.01590 0.00290 0.00189 -0.00180
AFIX 43
H4 2 0.760981 0.208656 0.734024 11.00000 -1.20000
AFIX 0
C5 1 0.742801 0.212926 0.581955 11.00000 0.01536 0.01344 =
0.01483 0.00016 0.00199 -0.00150
C6 1 0.693608 0.335719 0.564039 11.00000 0.01466 0.01457 =
0.01115 -0.00164 0.00148 -0.00073
AFIX 13
H6 2 0.639491 0.321598 0.583770 11.00000 -1.20000
AFIX 0
C7 1 0.727950 0.461698 0.613592 11.00000 0.01532 0.01434 =
0.01051 -0.00180 0.00021 -0.00054
AFIX 13
H7 2 0.757931 0.436692 0.673761 11.00000 -1.20000
AFIX 0
C8 1 0.781937 0.515142 0.533492 11.00000 0.01501 0.01317 =
0.01252 0.00001 0.00123 0.00089
C9 1 0.839362 0.610221 0.545086 11.00000 0.02070 0.01462 =
0.01626 -0.00175 0.00024 -0.00250
AFIX 43
H9 2 0.847046 0.652213 0.607083 11.00000 -1.20000
AFIX 0
C10 1 0.885275 0.641117 0.461176 11.00000 0.02257 0.01679 =
0.02201 0.00110 0.00299 -0.00618
AFIX 43
H10 2 0.923416 0.705802 0.466837 11.00000 -1.20000
AFIX 0
C11 1 0.874608 0.576480 0.369683 11.00000 0.02357 0.02202 =
0.01768 0.00328 0.00557 -0.00358
AFIX 43
H11 2 0.906375 0.597215 0.314948 11.00000 -1.20000
AFIX 0
C12 1 0.816761 0.480334 0.358125 11.00000 0.02180 0.01831 =
0.01137 0.00121 0.00182 -0.00072
AFIX 43
H12 2 0.810090 0.436702 0.296592 11.00000 -1.20000
AFIX 0
C13 1 0.769499 0.451536 0.440716 11.00000 0.01490 0.01291 =
0.01146 -0.00057 0.00054 0.00020
C14 1 0.702367 0.355342 0.446939 11.00000 0.01472 0.01468 =
0.01056 -0.00280 0.00002 -0.00060
AFIX 13
H14 2 0.655202 0.391959 0.416477 11.00000 -1.20000
AFIX 0
C15 1 0.722359 0.217988 0.403191 11.00000 0.01569 0.01621 =
0.01278 -0.00422 0.00201 -0.00270
AFIX 13
H15 2 0.760873 0.227967 0.349097 11.00000 -1.20000
AFIX 0
C16 1 0.758391 0.146405 0.491516 11.00000 0.01404 0.01491 =
0.01787 -0.00234 0.00165 -0.00176
C17 1 0.601641 0.607853 0.536627 11.00000 0.01576 0.01517 =
0.01496 -0.00294 -0.00003 0.00233
C18 1 0.534570 0.534990 0.517334 11.00000 0.01673 0.01804 =
0.01940 -0.00089 0.00363 -0.00019
AFIX 43
H18 2 0.514311 0.478352 0.566271 11.00000 -1.20000
AFIX 0
C19 1 0.498477 0.548675 0.423306 11.00000 0.01661 0.01999 =
0.02430 -0.00299 -0.00225 0.00126
AFIX 43
H19 2 0.454400 0.499324 0.408476 11.00000 -1.20000
AFIX 0
C20 1 0.528243 0.635864 0.351794 11.00000 0.02112 0.02291 =
0.01933 -0.00056 -0.00284 0.00560
AFIX 43
H20 2 0.504127 0.644075 0.289013 11.00000 -1.20000
AFIX 0
C21 1 0.593744 0.711032 0.373090 11.00000 0.02486 0.01876 =
0.02025 0.00339 0.00120 0.00100
AFIX 43
H21 2 0.612296 0.771159 0.325449 11.00000 -1.20000
AFIX 0
C22 1 0.631496 0.696419 0.465436 11.00000 0.01893 0.01381 =
0.02123 -0.00080 0.00107 0.00039
AFIX 43
H22 2 0.676009 0.744952 0.479594 11.00000 -1.20000
AFIX 0
C23 1 0.573425 0.115313 0.456937 11.00000 0.01643 0.01988 =
0.01806 -0.00805 0.00374 -0.00522
C24 1 0.588585 0.022180 0.533139 11.00000 0.01977 0.02006 =
0.02273 -0.00709 0.00315 -0.00323
AFIX 43
H24 2 0.632003 -0.032214 0.529645 11.00000 -1.20000
AFIX 0
C25 1 0.537216 0.012811 0.614258 11.00000 0.02824 0.02832 =
0.02049 -0.00458 0.00443 -0.00946
AFIX 43
H25 2 0.545787 -0.049515 0.665012 11.00000 -1.20000
AFIX 0
C26 1 0.473305 0.095922 0.619823 11.00000 0.02412 0.03337 =
0.02617 -0.01278 0.01011 -0.01038
AFIX 43
H26 2 0.439990 0.090482 0.675119 11.00000 -1.20000
AFIX 0
C27 1 0.458800 0.187319 0.543152 11.00000 0.01866 0.02800 =
0.03484 -0.01158 0.00578 -0.00269
AFIX 43
H27 2 0.415572 0.242099 0.547105 11.00000 -1.20000
AFIX 0
C28 1 0.508571 0.197138 0.460736 11.00000 0.01800 0.02160 =
0.02885 -0.00649 0.00068 -0.00322
AFIX 43
H28 2 0.498734 0.257398 0.408924 11.00000 -1.20000
AFIX 0
HKLF 4
REM 190912a_a.res in Pna2(1)
REM wR2 = 0.0878, GooF = S = 1.125, Restrained GooF = 1.125 for all data
REM R1 = 0.0306 for 6863 Fo > 4sig(Fo) and 0.0346 for all 7150 data
REM 307 parameters refined using 1 restraints
END
WGHT 0.0578 0.1545
REM Highest difference peak 0.455, deepest hole -0.386, 1-sigma level 0.137
Q1 1 0.8625 0.6385 0.4991 11.00000 0.05 0.46
Q2 1 0.8436 0.5386 0.3604 11.00000 0.05 0.42
Q3 1 0.8813 0.6415 0.4055 11.00000 0.05 0.40
Q4 1 0.4613 0.1179 0.5714 11.00000 0.05 0.40
Q5 1 0.4931 0.1976 0.5180 11.00000 0.05 0.38
;
_shelx_res_checksum 30227
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.65385(3) 0.57943(4) 0.64924(4) 0.01544(10) Uani d 1 . .
S S2 0.63855(3) 0.13233(5) 0.35409(3) 0.01764(10) Uani d 1 . .
O O1 0.69190(9) 0.70159(14) 0.67785(11) 0.0215(3) Uani d 1 . .
O O2 0.60389(9) 0.51442(16) 0.72176(12) 0.0228(3) Uani d 1 . .
O O3 0.60283(9) 0.21632(17) 0.27880(12) 0.0243(3) Uani d 1 . .
O O4 0.66469(9) 0.00191(15) 0.32373(13) 0.0242(3) Uani d 1 . .
C C1 0.80081(11) 0.02918(18) 0.49055(17) 0.0204(4) Uani d 1 . .
H H1 0.810443 -0.015390 0.430098 0.024 Uiso calc 1 . .
C C2 0.82842(13) -0.01963(19) 0.58237(19) 0.0236(4) Uani d 1 . .
H H2 0.857029 -0.097732 0.583286 0.028 Uiso calc 1 . .
C C3 0.81388(12) 0.0466(2) 0.67250(17) 0.0227(4) Uani d 1 . .
H H3 0.832998 0.012462 0.733082 0.027 Uiso calc 1 . .
C C4 0.77070(11) 0.16425(19) 0.67352(15) 0.0187(4) Uani d 1 . .
H H4 0.760981 0.208656 0.734024 0.022 Uiso calc 1 . .
C C5 0.74280(10) 0.21293(17) 0.58196(14) 0.0145(3) Uani d 1 . .
C C6 0.69361(10) 0.33572(18) 0.56404(13) 0.0135(3) Uani d 1 . .
H H6 0.639491 0.321598 0.583770 0.016 Uiso calc 1 . .
C C7 0.72795(10) 0.46170(18) 0.61359(14) 0.0134(3) Uani d 1 . .
H H7 0.757931 0.436692 0.673761 0.016 Uiso calc 1 . .
C C8 0.78194(10) 0.51514(17) 0.53349(14) 0.0136(3) Uani d 1 . .
C C9 0.83936(11) 0.61022(19) 0.54509(15) 0.0172(3) Uani d 1 . .
H H9 0.847046 0.652213 0.607083 0.021 Uiso calc 1 . .
C C10 0.88527(12) 0.64112(19) 0.46118(16) 0.0205(4) Uani d 1 . .
H H10 0.923416 0.705802 0.466837 0.025 Uiso calc 1 . .
C C11 0.87461(12) 0.57648(19) 0.36968(16) 0.0211(4) Uani d 1 . .
H H11 0.906375 0.597215 0.314948 0.025 Uiso calc 1 . .
C C12 0.81676(11) 0.48033(18) 0.35813(15) 0.0172(3) Uani d 1 . .
H H12 0.810090 0.436702 0.296592 0.021 Uiso calc 1 . .
C C13 0.76950(10) 0.45154(17) 0.44072(13) 0.0131(3) Uani d 1 . .
C C14 0.70237(10) 0.35534(17) 0.44694(13) 0.0133(3) Uani d 1 . .
H H14 0.655202 0.391959 0.416477 0.016 Uiso calc 1 . .
C C15 0.72236(10) 0.21799(17) 0.40319(14) 0.0149(3) Uani d 1 . .
H H15 0.760873 0.227967 0.349097 0.018 Uiso calc 1 . .
C C16 0.75839(10) 0.14641(18) 0.49152(15) 0.0156(3) Uani d 1 . .
C C17 0.60164(10) 0.60785(18) 0.53663(14) 0.0153(3) Uani d 1 . .
C C18 0.53457(11) 0.53499(19) 0.51733(15) 0.0181(3) Uani d 1 . .
H H18 0.514311 0.478352 0.566271 0.022 Uiso calc 1 . .
C C19 0.49848(11) 0.5487(2) 0.42331(17) 0.0203(4) Uani d 1 . .
H H19 0.454400 0.499324 0.408476 0.024 Uiso calc 1 . .
C C20 0.52824(11) 0.63586(19) 0.35179(17) 0.0211(4) Uani d 1 . .
H H20 0.504127 0.644075 0.289013 0.025 Uiso calc 1 . .
C C21 0.59374(12) 0.71103(19) 0.37309(16) 0.0213(4) Uani d 1 . .
H H21 0.612296 0.771159 0.325449 0.026 Uiso calc 1 . .
C C22 0.63150(11) 0.69642(18) 0.46544(15) 0.0180(3) Uani d 1 . .
H H22 0.676009 0.744952 0.479594 0.022 Uiso calc 1 . .
C C23 0.57343(11) 0.11531(19) 0.45694(15) 0.0181(4) Uani d 1 . .
C C24 0.58859(11) 0.02218(19) 0.53314(16) 0.0209(4) Uani d 1 . .
H H24 0.632003 -0.032214 0.529645 0.025 Uiso calc 1 . .
C C25 0.53722(13) 0.0128(2) 0.61426(17) 0.0257(4) Uani d 1 . .
H H25 0.545787 -0.049515 0.665012 0.031 Uiso calc 1 . .
C C26 0.47331(13) 0.0959(2) 0.61982(19) 0.0279(5) Uani d 1 . .
H H26 0.439990 0.090482 0.675119 0.033 Uiso calc 1 . .
C C27 0.45880(12) 0.1873(2) 0.5432(2) 0.0272(4) Uani d 1 . .
H H27 0.415572 0.242099 0.547105 0.033 Uiso calc 1 . .
C C28 0.50857(11) 0.1971(2) 0.46074(17) 0.0228(4) Uani d 1 . .
H H28 0.498734 0.257398 0.408924 0.027 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.01851(18) 0.01647(19) 0.01135(19) 0.00111(15) 0.00189(16) -0.00361(16)
S2 0.01760(18) 0.0206(2) 0.0147(2) -0.00383(15) 0.00205(17) -0.00729(18)
O1 0.0270(7) 0.0187(6) 0.0190(7) 0.0009(5) -0.0016(6) -0.0079(5)
O2 0.0245(7) 0.0286(7) 0.0152(7) 0.0023(6) 0.0086(5) 0.0005(6)
O3 0.0242(7) 0.0331(8) 0.0156(7) -0.0028(6) -0.0030(5) -0.0040(6)
O4 0.0249(7) 0.0230(7) 0.0248(8) -0.0052(6) 0.0073(6) -0.0135(6)
C1 0.0180(8) 0.0162(8) 0.0270(10) -0.0014(6) 0.0045(7) -0.0050(7)
C2 0.0224(9) 0.0150(8) 0.0334(11) 0.0013(7) 0.0025(8) 0.0015(8)
C3 0.0241(9) 0.0195(8) 0.0245(10) -0.0002(7) -0.0006(8) 0.0059(7)
C4 0.0229(8) 0.0173(8) 0.0159(9) -0.0018(7) 0.0019(7) 0.0029(6)
C5 0.0154(7) 0.0134(7) 0.0148(8) -0.0015(6) 0.0020(6) 0.0002(6)
C6 0.0147(7) 0.0146(7) 0.0112(8) -0.0007(6) 0.0015(6) -0.0016(6)
C7 0.0153(7) 0.0143(7) 0.0105(7) -0.0005(6) 0.0002(6) -0.0018(6)
C8 0.0150(7) 0.0132(7) 0.0125(8) 0.0009(6) 0.0012(6) 0.0000(6)
C9 0.0207(8) 0.0146(7) 0.0163(8) -0.0025(6) 0.0002(7) -0.0017(7)
C10 0.0226(8) 0.0168(8) 0.0220(9) -0.0062(7) 0.0030(7) 0.0011(7)
C11 0.0236(9) 0.0220(9) 0.0177(9) -0.0036(7) 0.0056(7) 0.0033(7)
C12 0.0218(8) 0.0183(7) 0.0114(7) -0.0007(6) 0.0018(7) 0.0012(7)
C13 0.0149(7) 0.0129(7) 0.0115(8) 0.0002(6) 0.0005(6) -0.0006(6)
C14 0.0147(7) 0.0147(7) 0.0106(7) -0.0006(6) 0.0000(6) -0.0028(6)
C15 0.0157(7) 0.0162(8) 0.0128(8) -0.0027(6) 0.0020(6) -0.0042(6)
C16 0.0140(7) 0.0149(7) 0.0179(9) -0.0018(6) 0.0017(6) -0.0023(6)
C17 0.0158(7) 0.0152(7) 0.0150(8) 0.0023(6) 0.0000(6) -0.0029(6)
C18 0.0167(8) 0.0180(8) 0.0194(9) -0.0002(6) 0.0036(7) -0.0009(7)
C19 0.0166(8) 0.0200(8) 0.0243(10) 0.0013(7) -0.0022(7) -0.0030(7)
C20 0.0211(8) 0.0229(9) 0.0193(9) 0.0056(7) -0.0028(8) -0.0006(7)
C21 0.0249(9) 0.0188(8) 0.0202(9) 0.0010(7) 0.0012(7) 0.0034(7)
C22 0.0189(8) 0.0138(7) 0.0212(9) 0.0004(6) 0.0011(7) -0.0008(7)
C23 0.0164(8) 0.0199(8) 0.0181(9) -0.0052(6) 0.0037(7) -0.0080(7)
C24 0.0198(8) 0.0201(8) 0.0227(10) -0.0032(7) 0.0031(7) -0.0071(7)
C25 0.0282(10) 0.0283(10) 0.0205(9) -0.0095(8) 0.0044(8) -0.0046(8)
C26 0.0241(9) 0.0334(11) 0.0262(10) -0.0104(8) 0.0101(8) -0.0128(9)
C27 0.0187(8) 0.0280(10) 0.0348(11) -0.0027(7) 0.0058(8) -0.0116(9)
C28 0.0180(8) 0.0216(8) 0.0288(11) -0.0032(7) 0.0007(8) -0.0065(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 S1 C7 . . 107.84(9) ?
O1 S1 C17 . . 108.27(9) ?
O2 S1 O1 . . 119.03(9) ?
O2 S1 C7 . . 107.21(9) ?
O2 S1 C17 . . 109.05(9) ?
C17 S1 C7 . . 104.48(9) ?
O3 S2 O4 . . 118.48(10) ?
O3 S2 C15 . . 107.92(9) ?
O3 S2 C23 . . 108.21(10) ?
O4 S2 C15 . . 106.53(9) ?
O4 S2 C23 . . 108.76(9) ?
C23 S2 C15 . . 106.31(9) ?
C2 C1 H1 . . 120.9 ?
C2 C1 C16 . . 118.26(19) ?
C16 C1 H1 . . 120.9 ?
C1 C2 H2 . . 119.6 ?
C3 C2 C1 . . 120.88(18) ?
C3 C2 H2 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C2 C3 C4 . . 120.8(2) ?
C4 C3 H3 . . 119.6 ?
C3 C4 H4 . . 120.8 ?
C5 C4 C3 . . 118.38(18) ?
C5 C4 H4 . . 120.8 ?
C4 C5 C6 . . 128.07(17) ?
C4 C5 C16 . . 120.38(17) ?
C16 C5 C6 . . 111.55(16) ?
C5 C6 H6 . . 111.9 ?
C5 C6 C7 . . 112.95(14) ?
C5 C6 C14 . . 101.69(14) ?
C7 C6 H6 . . 111.9 ?
C7 C6 C14 . . 106.00(14) ?
C14 C6 H6 . . 111.9 ?
S1 C7 H7 . . 109.4 ?
C6 C7 S1 . . 112.24(12) ?
C6 C7 H7 . . 109.4 ?
C8 C7 S1 . . 112.60(12) ?
C8 C7 C6 . . 103.59(14) ?
C8 C7 H7 . . 109.4 ?
C9 C8 C7 . . 127.69(17) ?
C9 C8 C13 . . 121.56(17) ?
C13 C8 C7 . . 110.70(15) ?
C8 C9 H9 . . 120.9 ?
C8 C9 C10 . . 118.20(18) ?
C10 C9 H9 . . 120.9 ?
C9 C10 H10 . . 119.7 ?
C11 C10 C9 . . 120.66(18) ?
C11 C10 H10 . . 119.7 ?
C10 C11 H11 . . 119.5 ?
C10 C11 C12 . . 121.08(19) ?
C12 C11 H11 . . 119.5 ?
C11 C12 H12 . . 120.7 ?
C13 C12 C11 . . 118.53(18) ?
C13 C12 H12 . . 120.7 ?
C8 C13 C14 . . 111.38(15) ?
C12 C13 C8 . . 119.92(16) ?
C12 C13 C14 . . 128.70(16) ?
C6 C14 H14 . . 111.8 ?
C13 C14 C6 . . 102.05(14) ?
C13 C14 H14 . . 111.8 ?
C13 C14 C15 . . 112.65(14) ?
C15 C14 C6 . . 106.10(14) ?
C15 C14 H14 . . 111.8 ?
S2 C15 H15 . . 109.4 ?
C14 C15 S2 . . 112.68(12) ?
C14 C15 H15 . . 109.4 ?
C16 C15 S2 . . 112.26(12) ?
C16 C15 C14 . . 103.58(14) ?
C16 C15 H15 . . 109.4 ?
C1 C16 C5 . . 121.24(18) ?
C1 C16 C15 . . 128.22(18) ?
C5 C16 C15 . . 110.53(15) ?
C18 C17 S1 . . 119.53(15) ?
C22 C17 S1 . . 118.87(14) ?
C22 C17 C18 . . 121.45(18) ?
C17 C18 H18 . . 120.6 ?
C19 C18 C17 . . 118.74(18) ?
C19 C18 H18 . . 120.6 ?
C18 C19 H19 . . 120.0 ?
C20 C19 C18 . . 120.08(18) ?
C20 C19 H19 . . 120.0 ?
C19 C20 H20 . . 119.7 ?
C19 C20 C21 . . 120.6(2) ?
C21 C20 H20 . . 119.7 ?
C20 C21 H21 . . 120.0 ?
C22 C21 C20 . . 120.05(19) ?
C22 C21 H21 . . 120.0 ?
C17 C22 H22 . . 120.5 ?
C21 C22 C17 . . 118.98(17) ?
C21 C22 H22 . . 120.5 ?
C24 C23 S2 . . 119.74(15) ?
C28 C23 S2 . . 118.75(16) ?
C28 C23 C24 . . 121.51(19) ?
C23 C24 H24 . . 120.7 ?
C25 C24 C23 . . 118.52(19) ?
C25 C24 H24 . . 120.7 ?
C24 C25 H25 . . 119.8 ?
C26 C25 C24 . . 120.4(2) ?
C26 C25 H25 . . 119.8 ?
C25 C26 H26 . . 119.8 ?
C25 C26 C27 . . 120.4(2) ?
C27 C26 H26 . . 119.8 ?
C26 C27 H27 . . 119.9 ?
C28 C27 C26 . . 120.3(2) ?
C28 C27 H27 . . 119.9 ?
C23 C28 H28 . . 120.5 ?
C27 C28 C23 . . 118.9(2) ?
C27 C28 H28 . . 120.5 ?
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 O1 . 1.4467(15) ?
S1 O2 . 1.4448(15) ?
S1 C7 . 1.8077(18) ?
S1 C17 . 1.7600(19) ?
S2 O3 . 1.4433(17) ?
S2 O4 . 1.4475(15) ?
S2 C15 . 1.8051(18) ?
S2 C23 . 1.7693(19) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.391(3) ?
C1 C16 . 1.391(3) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.386(3) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.402(3) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.389(3) ?
C5 C6 . 1.520(2) ?
C5 C16 . 1.394(2) ?
C6 H6 . 0.9800 ?
C6 C7 . 1.547(2) ?
C6 C14 . 1.563(2) ?
C7 H7 . 0.9800 ?
C7 C8 . 1.508(3) ?
C8 C9 . 1.388(2) ?
C8 C13 . 1.398(2) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.396(3) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.383(3) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.400(3) ?
C12 H12 . 0.9300 ?
C12 C13 . 1.391(2) ?
C13 C14 . 1.514(2) ?
C14 H14 . 0.9800 ?
C14 C15 . 1.540(2) ?
C15 H15 . 0.9800 ?
C15 C16 . 1.505(3) ?
C17 C18 . 1.395(3) ?
C17 C22 . 1.394(3) ?
C18 H18 . 0.9300 ?
C18 C19 . 1.394(3) ?
C19 H19 . 0.9300 ?
C19 C20 . 1.388(3) ?
C20 H20 . 0.9300 ?
C20 C21 . 1.390(3) ?
C21 H21 . 0.9300 ?
C21 C22 . 1.388(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.400(3) ?
C23 C28 . 1.392(3) ?
C24 H24 . 0.9300 ?
C24 C25 . 1.392(3) ?
C25 H25 . 0.9300 ?
C25 C26 . 1.388(3) ?
C26 H26 . 0.9300 ?
C26 C27 . 1.391(4) ?
C27 H27 . 0.9300 ?
C27 C28 . 1.388(3) ?
C28 H28 . 0.9300 ?
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
S1 C7 C8 C9 . . . . 73.1(2) ?
S1 C7 C8 C13 . . . . -109.25(15) ?
S1 C17 C18 C19 . . . . -173.37(14) ?
S1 C17 C22 C21 . . . . 174.87(15) ?
S2 C15 C16 C1 . . . . 72.1(2) ?
S2 C15 C16 C5 . . . . -106.73(15) ?
S2 C23 C24 C25 . . . . 178.68(15) ?
S2 C23 C28 C27 . . . . -177.74(15) ?
O1 S1 C7 C6 . . . . -170.12(12) ?
O1 S1 C7 C8 . . . . -53.69(15) ?
O1 S1 C17 C18 . . . . -150.48(15) ?
O1 S1 C17 C22 . . . . 33.97(17) ?
O2 S1 C7 C6 . . . . 60.58(15) ?
O2 S1 C7 C8 . . . . 177.01(13) ?
O2 S1 C17 C18 . . . . -19.58(17) ?
O2 S1 C17 C22 . . . . 164.87(14) ?
O3 S2 C15 C14 . . . . 56.45(15) ?
O3 S2 C15 C16 . . . . 172.94(12) ?
O3 S2 C23 C24 . . . . 169.95(15) ?
O3 S2 C23 C28 . . . . -11.08(18) ?
O4 S2 C15 C14 . . . . -175.33(13) ?
O4 S2 C15 C16 . . . . -58.84(15) ?
O4 S2 C23 C24 . . . . 40.02(18) ?
O4 S2 C23 C28 . . . . -141.01(15) ?
C1 C2 C3 C4 . . . . 0.2(3) ?
C2 C1 C16 C5 . . . . -0.9(3) ?
C2 C1 C16 C15 . . . . -179.62(18) ?
C2 C3 C4 C5 . . . . 0.0(3) ?
C3 C4 C5 C6 . . . . 178.56(17) ?
C3 C4 C5 C16 . . . . -0.7(3) ?
C4 C5 C6 C7 . . . . 51.7(2) ?
C4 C5 C6 C14 . . . . 164.83(18) ?
C4 C5 C16 C1 . . . . 1.1(3) ?
C4 C5 C16 C15 . . . . -179.91(16) ?
C5 C6 C7 S1 . . . . -150.61(13) ?
C5 C6 C7 C8 . . . . 87.66(17) ?
C5 C6 C14 C13 . . . . -93.66(15) ?
C5 C6 C14 C15 . . . . 24.47(17) ?
C6 C5 C16 C1 . . . . -178.24(16) ?
C6 C5 C16 C15 . . . . 0.7(2) ?
C6 C7 C8 C9 . . . . -165.41(17) ?
C6 C7 C8 C13 . . . . 12.25(19) ?
C6 C14 C15 S2 . . . . 97.06(15) ?
C6 C14 C15 C16 . . . . -24.50(17) ?
C7 S1 C17 C18 . . . . 94.78(16) ?
C7 S1 C17 C22 . . . . -80.77(16) ?
C7 C6 C14 C13 . . . . 24.61(17) ?
C7 C6 C14 C15 . . . . 142.74(13) ?
C7 C8 C9 C10 . . . . 177.19(18) ?
C7 C8 C13 C12 . . . . -175.93(16) ?
C7 C8 C13 C14 . . . . 3.8(2) ?
C8 C9 C10 C11 . . . . -1.3(3) ?
C8 C13 C14 C6 . . . . -17.84(18) ?
C8 C13 C14 C15 . . . . -131.19(16) ?
C9 C8 C13 C12 . . . . 1.9(3) ?
C9 C8 C13 C14 . . . . -178.38(16) ?
C9 C10 C11 C12 . . . . 1.2(3) ?
C10 C11 C12 C13 . . . . 0.5(3) ?
C11 C12 C13 C8 . . . . -2.0(3) ?
C11 C12 C13 C14 . . . . 178.35(18) ?
C12 C13 C14 C6 . . . . 161.85(18) ?
C12 C13 C14 C15 . . . . 48.5(2) ?
C13 C8 C9 C10 . . . . -0.2(3) ?
C13 C14 C15 S2 . . . . -152.10(13) ?
C13 C14 C15 C16 . . . . 86.35(17) ?
C14 C6 C7 S1 . . . . 98.89(14) ?
C14 C6 C7 C8 . . . . -22.85(17) ?
C14 C15 C16 C1 . . . . -166.03(18) ?
C14 C15 C16 C5 . . . . 15.10(19) ?
C15 S2 C23 C24 . . . . -74.34(17) ?
C15 S2 C23 C28 . . . . 104.63(16) ?
C16 C1 C2 C3 . . . . 0.2(3) ?
C16 C5 C6 C7 . . . . -129.03(16) ?
C16 C5 C6 C14 . . . . -15.86(18) ?
C17 S1 C7 C6 . . . . -55.08(14) ?
C17 S1 C7 C8 . . . . 61.35(14) ?
C17 C18 C19 C20 . . . . -1.5(3) ?
C18 C17 C22 C21 . . . . -0.6(3) ?
C18 C19 C20 C21 . . . . -0.5(3) ?
C19 C20 C21 C22 . . . . 2.0(3) ?
C20 C21 C22 C17 . . . . -1.4(3) ?
C22 C17 C18 C19 . . . . 2.1(3) ?
C23 S2 C15 C14 . . . . -59.45(15) ?
C23 S2 C15 C16 . . . . 57.04(15) ?
C23 C24 C25 C26 . . . . -1.1(3) ?
C24 C23 C28 C27 . . . . 1.2(3) ?
C24 C25 C26 C27 . . . . 1.6(3) ?
C25 C26 C27 C28 . . . . -0.6(3) ?
C26 C27 C28 C23 . . . . -0.8(3) ?
C28 C23 C24 C25 . . . . -0.3(3) ?