#------------------------------------------------------------------------------
#$Date: 2025-05-14 03:07:02 +0100 (Wed, 14 May 2025) $
#$Revision: 299655 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023511.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_2023511
loop_
_publ_author_name
'Wen, Yuewei'
'Thamattoor, Dasan M.'
_publ_section_title
;
Synthesis and structure of
1′,4′-diphenyl-1a,1′,4′,4′′,5′′,9b-hexahydro-2′′H-dispiro[cyclopropa[l]phenanthrene-1,2′-[1,4]epoxynaphthalene-3′,3′′-thiophene]
;
_journal_coeditor_code HB8140
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025004104
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C39 H30 O S'
_chemical_formula_moiety 'C39 H30 O S'
_chemical_formula_sum 'C39 H30 O S'
_chemical_formula_weight 546.69
_chemical_name_systematic
1',4'-Diphenyl-1a,1',4',4'',5'',9b-hexahydro-2''H-dispiro[cyclopropa[l]phenanthrene-1,2'-[1,4]epoxynaphthalene-3',3''-thiophene]
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_cell_angle_alpha 90
_cell_angle_beta 98.121(12)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.2352(14)
_cell_length_b 14.3939(14)
_cell_length_c 19.120(3)
_cell_measurement_reflns_used 9835
_cell_measurement_temperature 173
_cell_measurement_theta_max 26.37
_cell_measurement_theta_min 2.57
_cell_volume 2788.6(6)
_computing_cell_refinement
;
SAINT-Plus V8.40B (Bruker, 2021)
;
_computing_data_collection
;
APEX4 Ver. 2021.10-0 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT-Plus V8.40B (Bruker, 2021)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173
_diffrn_detector
'Charge-integrating Pixel Array (CPA) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device 'three-circle diffractometer'
_diffrn_measurement_device_type 'Bruker D8 QUEST ECO diffractometer'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_monochromator 'curved graphite'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0348
_diffrn_reflns_av_unetI/netI 0.0263
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 34580
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.394
_diffrn_reflns_theta_min 2.795
_diffrn_source 'sealed X-ray tube'
_diffrn_source_current 20.0
_diffrn_source_power 1.0
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.148
_exptl_absorpt_correction_T_max 0.7454
_exptl_absorpt_correction_T_min 0.6997
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.302
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 1152
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.10
_refine_diff_density_max 0.510
_refine_diff_density_min -0.706
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.039
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 370
_refine_ls_number_reflns 5692
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.039
_refine_ls_R_factor_all 0.0669
_refine_ls_R_factor_gt 0.0482
_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^)+(0.0449P)^2^+1.7735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1067
_refine_ls_wR_factor_ref 0.1169
_reflns_number_gt 4424
_reflns_number_total 5692
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8140.cif
_cod_data_source_block I
_cod_database_code 2023511
_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 0.970
_shelx_estimated_absorpt_t_max 0.985
_shelx_hkl_file
;
-2 0 0 -0.30 1.70
-2 0 0 2.70 1.40
2 0 0 4.30 2.00
-3 0 0 0.00 1.80
3 0 0 -1.50 2.40
3 0 0 0.10 1.80
-3 0 0 -0.30 2.30
4 0 0 128.49 4.80
-4 0 0 130.49 6.20
-4 0 0 127.69 4.70
4 0 0 128.39 6.00
-5 0 0 1.80 4.00
-5 0 0 -4.40 2.60
5 0 0 -0.50 3.30
5 0 0 1.90 2.50
-6 0 0 67.29 7.10
6 0 0 68.09 7.60
6 0 0 59.39 5.50
-7 0 0 8.10 5.10
7 0 0 6.00 3.60
8 0 0 7.00 4.50
-8 0 0 10.30 6.00
-8 0 0 13.90 4.10
-9 0 0 1.80 7.10
9 0 0 6.50 5.50
-9 0 0 -4.10 4.30
-10 0 0 481.35 15.30
-10 0 0 517.35 18.10
-11 0 0 4.00 8.90
-12 0 0 56.39 10.90
2 -1 0 306.47 6.70
2 -1 0 312.37 5.70
-2 -1 0 308.37 6.30
-2 -1 0 309.17 6.80
-2 1 0 301.57 6.60
2 1 0 307.97 6.30
2 1 0 310.57 6.90
-2 1 0 315.97 5.60
3 -1 0 487.85 10.10
-3 -1 0 472.75 10.00
3 -1 0 495.35 8.70
-3 -1 0 490.65 9.20
3 1 0 480.95 9.30
-3 1 0 489.45 10.10
-3 1 0 485.45 8.60
3 1 0 483.65 10.10
4 -1 0 342.37 7.30
-4 -1 0 353.96 7.90
4 -1 0 354.36 9.00
-4 -1 0 365.16 9.20
-4 1 0 343.97 7.20
4 1 0 350.46 9.10
-4 1 0 350.16 9.20
4 1 0 352.76 8.00
5 -1 0 520.65 12.50
-5 -1 0 530.45 12.40
5 -1 0 542.45 10.50
5 1 0 524.75 12.60
5 1 0 537.35 11.10
-5 1 0 535.85 12.90
-5 1 0 529.65 10.40
6 -1 0 461.25 10.10
-6 -1 0 448.16 12.20
6 -1 0 461.35 12.50
-6 -1 0 456.55 10.50
6 1 0 461.45 10.80
6 1 0 472.95 12.60
-6 1 0 464.85 10.40
-6 1 0 454.45 12.40
-7 -1 0 23.80 5.50
7 -1 0 14.50 3.70
-7 -1 0 14.30 3.90
-7 1 0 14.80 5.40
7 1 0 18.00 4.10
-8 -1 0 6.00 4.20
-8 -1 0 17.00 6.20
8 -1 0 8.90 4.20
8 1 0 2.50 4.70
-8 1 0 8.20 6.20
9 -1 0 43.80 8.50
-9 -1 0 45.50 7.40
-9 1 0 57.39 11.00
9 1 0 58.19 9.70
-10 -1 0 614.44 19.60
10 -1 0 588.14 16.00
-10 -1 0 590.84 14.30
-10 1 0 575.94 19.10
-11 -1 0 32.30 9.30
-11 1 0 36.70 9.00
-12 -1 0 -10.00 9.40
-12 1 0 15.20 10.00
0 -2 0 5135.19 72.79
0 -2 0 4728.03 72.69
-1 -2 0 2861.21 42.00
1 -2 0 2762.12 41.40
1 -2 0 2774.12 41.40
-1 -2 0 2853.81 42.00
1 -2 0 2777.32 42.00
-1 2 0 2820.52 41.40
-1 2 0 2848.22 41.80
1 2 0 2665.23 42.60
-2 -2 0 360.16 7.70
2 -2 0 367.06 7.60
-2 -2 0 354.86 7.40
2 -2 0 362.56 6.30
2 2 0 349.77 7.70
-2 2 0 361.26 6.30
2 2 0 344.87 7.40
-2 2 0 359.26 7.40
3 -2 0 85.99 3.30
-3 -2 0 95.39 4.60
-3 -2 0 91.99 5.20
3 -2 0 85.59 4.90
3 2 0 92.19 4.80
-3 2 0 91.19 4.80
-3 2 0 87.89 3.20
3 2 0 91.69 4.60
4 -2 0 1.20 2.00
-4 -2 0 0.90 3.50
-4 -2 0 -0.70 2.70
4 -2 0 -0.30 2.80
-4 2 0 -2.40 3.50
4 2 0 -3.00 2.50
-4 2 0 0.90 1.90
4 2 0 0.90 2.80
5 -2 0 280.67 6.70
-5 -2 0 286.97 8.40
-5 -2 0 285.57 9.20
5 -2 0 275.77 8.90
5 2 0 279.87 8.00
5 2 0 264.97 9.00
-5 2 0 277.67 9.10
-5 2 0 280.97 6.70
6 -2 0 8.70 2.80
6 -2 0 14.50 4.50
-6 -2 0 17.50 4.60
-6 -2 0 16.20 3.90
6 2 0 16.10 4.40
-6 2 0 8.90 4.40
-6 2 0 11.70 3.00
6 2 0 21.30 3.90
7 -2 0 168.28 6.80
-7 -2 0 173.58 7.90
-7 -2 0 172.28 9.80
7 2 0 156.98 8.40
-7 2 0 172.68 9.60
7 2 0 180.08 7.00
8 -2 0 109.69 7.20
-8 -2 0 128.19 10.80
-8 -2 0 113.09 7.90
-8 2 0 90.29 10.00
8 2 0 120.49 9.40
8 2 0 108.89 7.00
-9 -2 0 40.80 10.50
9 -2 0 28.30 5.10
-9 -2 0 20.60 5.10
-9 2 0 26.30 7.50
9 2 0 26.80 4.70
-10 -2 0 498.45 13.80
-10 -2 0 504.35 18.20
10 -2 0 488.15 14.30
-10 2 0 486.45 18.00
-11 -2 0 8.30 9.10
-11 2 0 -4.20 9.00
-12 -2 0 31.20 9.90
-12 2 0 28.60 10.30
0 -3 0 2.40 1.70
0 -3 0 2.20 1.50
0 3 0 -0.40 1.70
1 -3 0 516.05 9.10
1 -3 0 475.95 10.60
-1 -3 0 525.35 9.30
1 -3 0 516.15 8.70
-1 -3 0 517.85 9.50
1 3 0 520.45 9.50
-1 3 0 508.55 9.00
-1 3 0 489.75 9.40
1 3 0 517.65 9.30
-2 -3 0 5703.63 83.99
2 -3 0 5589.04 83.79
-2 -3 0 5685.03 83.99
-2 3 0 5623.84 83.79
2 3 0 5614.54 83.99
2 3 0 5609.44 83.99
-2 3 0 5468.15 82.79
3 -3 0 119.39 3.60
-3 -3 0 103.39 5.00
-3 -3 0 103.69 5.60
3 -3 0 105.29 5.20
3 3 0 113.29 5.30
-3 3 0 119.49 3.50
3 3 0 110.19 4.90
-3 3 0 108.49 5.70
-3 3 0 112.89 5.10
-4 -3 0 556.94 12.00
4 -3 0 545.25 12.00
4 -3 0 560.44 10.00
-4 -3 0 567.64 11.80
-4 3 0 553.84 12.60
4 3 0 547.35 11.60
4 3 0 554.34 12.30
-4 3 0 568.64 9.90
5 -3 0 64.39 4.30
-5 -3 0 53.39 7.60
5 -3 0 64.19 6.50
-5 -3 0 63.59 6.70
5 3 0 56.69 5.70
5 3 0 65.49 6.80
-5 3 0 68.89 6.60
-5 3 0 68.99 3.90
5 3 0 70.69 5.70
-6 -3 0 12.80 4.50
-6 -3 0 15.70 4.10
6 -3 0 14.60 2.90
6 -3 0 10.70 4.50
6 3 0 16.00 3.70
6 3 0 9.40 3.90
-6 3 0 15.20 4.70
6 3 0 10.30 4.50
-6 3 0 8.10 2.70
7 -3 0 54.09 5.40
-7 -3 0 48.60 7.80
-7 -3 0 60.99 7.10
7 3 0 51.99 7.50
-7 3 0 62.49 6.80
-7 3 0 52.99 8.90
7 3 0 50.19 6.30
-8 -3 0 84.49 10.40
8 -3 0 59.29 6.60
-8 -3 0 82.09 7.90
-8 3 0 87.29 10.80
8 3 0 74.69 7.00
-9 -3 0 32.70 5.60
9 -3 0 24.90 4.70
-9 -3 0 28.40 8.00
9 3 0 28.00 5.10
-9 3 0 33.20 8.00
-10 -3 0 18.10 5.90
-10 -3 0 24.90 8.20
10 -3 0 12.60 5.60
-10 -3 0 13.30 8.20
-10 3 0 19.20 8.10
-11 -3 0 17.80 7.20
-11 -3 0 21.90 8.70
-11 3 0 28.10 8.80
-12 -3 0 30.60 10.00
-12 3 0 42.60 10.60
0 -4 0 267.07 6.00
0 -4 0 270.67 6.20
0 4 0 273.57 6.30
0 4 0 271.17 6.00
-1 -4 0 537.95 9.90
1 -4 0 536.15 9.50
1 -4 0 540.15 9.80
1 -4 0 528.55 9.70
1 4 0 524.75 9.90
-1 4 0 529.45 9.50
1 4 0 532.45 10.20
-2 -4 0 181.88 6.20
-2 -4 0 189.08 5.80
2 -4 0 196.18 4.60
-2 -4 0 182.88 6.60
2 -4 0 186.68 4.70
2 -4 0 195.28 5.60
2 4 0 178.98 6.50
-2 4 0 179.88 7.60
2 4 0 190.18 6.00
3 -4 0 3976.50 59.59
-3 -4 0 4074.89 61.59
3 -4 0 3988.50 61.09
-3 -4 0 3861.71 61.29
3 4 0 3969.00 61.29
3 4 0 4100.89 61.29
-3 4 0 4061.29 61.59
-3 4 0 3991.60 59.79
3 4 0 3923.91 61.39
-3 4 0 4024.00 61.29
4 -4 0 498.35 9.20
4 -4 0 495.85 11.40
-4 -4 0 510.85 12.10
-4 -4 0 522.85 11.30
4 4 0 496.95 11.70
4 4 0 498.35 11.40
-4 4 0 483.35 11.80
4 4 0 507.75 11.20
-4 4 0 513.35 9.20
5 -4 0 163.18 5.10
5 -4 0 161.38 7.90
-5 -4 0 168.78 7.70
-5 -4 0 165.28 7.60
5 4 0 172.08 7.10
5 4 0 162.58 8.10
-5 4 0 163.58 5.00
5 4 0 172.98 7.30
-5 4 0 157.88 7.90
6 -4 0 695.13 16.10
-6 -4 0 693.13 15.10
6 -4 0 686.53 12.70
-6 -4 0 686.13 15.70
6 4 0 675.73 14.30
6 4 0 686.03 15.30
-6 4 0 690.33 16.30
-6 4 0 692.43 12.50
6 4 0 694.23 16.30
-7 -4 0 411.16 12.60
-7 -4 0 426.86 11.90
7 -4 0 421.86 9.50
-7 4 0 403.76 9.50
7 4 0 411.46 11.20
-7 4 0 418.56 13.60
7 4 0 419.16 12.60
-8 -4 0 153.58 10.40
8 -4 0 146.39 7.10
-8 -4 0 143.49 8.80
-8 4 0 117.19 11.00
8 4 0 157.78 8.30
-9 -4 0 321.47 12.30
-9 -4 0 312.37 14.40
9 -4 0 347.97 10.20
-9 4 0 320.27 14.80
9 4 0 319.07 10.90
-10 -4 0 -9.00 6.40
-10 -4 0 -8.50 7.10
10 4 0 5.80 5.30
-10 4 0 -6.50 8.00
-11 -4 0 14.60 7.40
-11 -4 0 10.50 8.60
-11 4 0 4.00 8.40
-12 -4 0 -0.20 9.60
-12 4 0 10.70 10.30
0 -5 0 0.50 2.00
0 -5 0 -1.20 1.90
0 5 0 -0.60 3.30
0 5 0 1.20 2.20
0 5 0 -1.80 2.00
1 -5 0 75.19 4.00
-1 -5 0 86.49 4.20
-1 -5 0 81.89 4.70
1 -5 0 82.79 4.30
1 -5 0 87.19 3.90
1 5 0 87.49 4.60
-1 5 0 89.79 4.30
1 5 0 93.09 5.40
1 5 0 94.69 5.50
1 5 0 89.29 4.40
-2 -5 0 1717.03 28.10
-2 -5 0 1651.43 27.20
2 -5 0 1672.23 26.30
2 -5 0 1681.73 26.20
2 -5 0 1638.44 26.90
2 5 0 1712.13 28.10
2 5 0 1666.83 27.50
2 5 0 1707.23 27.80
-2 5 0 1654.43 26.90
3 -5 0 450.35 8.40
3 -5 0 445.66 8.50
-3 -5 0 443.96 10.80
3 -5 0 438.06 9.90
-3 5 0 427.16 10.00
3 5 0 439.26 10.70
3 5 0 447.66 10.50
3 5 0 432.76 10.20
-3 5 0 439.46 10.50
-4 -5 0 813.82 15.60
4 -5 0 797.72 15.80
-4 -5 0 808.22 16.50
4 -5 0 794.32 13.70
-4 5 0 821.62 13.60
4 5 0 808.42 15.80
4 5 0 772.12 16.00
4 5 0 811.92 16.20
-4 5 0 817.02 16.50
-5 -5 0 57.99 6.50
5 -5 0 49.10 4.10
5 -5 0 57.59 7.00
-5 -5 0 40.20 6.30
5 5 0 48.80 6.80
5 5 0 60.19 6.60
-5 5 0 64.89 3.90
-5 5 0 64.89 7.30
5 5 0 59.39 7.20
-6 -5 0 341.97 11.10
6 -5 0 334.77 11.60
-6 -5 0 355.36 11.20
6 -5 0 350.06 7.90
-6 5 0 333.27 12.10
6 5 0 341.67 10.20
-6 5 0 347.77 7.80
6 5 0 359.46 11.90
6 5 0 348.47 11.40
-7 -5 0 42.10 8.30
-7 -5 0 39.70 7.60
7 -5 0 58.79 5.10
7 5 0 46.20 7.70
-7 5 0 48.70 5.20
-7 5 0 39.00 6.90
8 -5 0 153.68 7.10
-8 -5 0 167.18 10.10
-8 -5 0 171.78 11.30
8 5 0 151.78 9.10
-9 -5 0 65.89 11.50
-9 -5 0 75.19 10.00
9 -5 0 67.99 7.20
-9 5 0 60.89 11.60
9 5 0 75.89 8.50
-10 -5 0 2.20 8.00
-10 -5 0 8.50 7.20
10 5 0 8.60 5.70
-10 5 0 -1.40 8.00
-11 -5 0 6.00 9.20
-11 -5 0 25.60 9.30
-11 5 0 29.70 10.00
-12 -5 0 -14.40 9.70
-12 5 0 -1.60 10.30
0 -6 0 1096.89 18.50
0 -6 0 1082.39 18.90
0 6 0 1115.89 18.60
0 6 0 1113.99 18.90
0 6 0 1105.59 19.60
0 6 0 1107.59 19.50
-1 -6 0 1064.59 19.40
-1 -6 0 1064.59 18.20
1 -6 0 1055.39 18.00
1 -6 0 1077.79 18.00
1 -6 0 1075.69 18.10
1 6 0 1069.29 18.30
1 6 0 1051.59 19.20
1 6 0 1059.79 18.80
-1 6 0 1059.59 18.10
-1 6 0 1052.39 18.70
-1 6 0 1076.59 18.90
1 6 0 1070.19 19.30
-2 -6 0 2174.38 35.50
-2 -6 0 2187.98 36.50
2 -6 0 2230.18 35.20
2 -6 0 2214.58 34.60
2 -6 0 2217.78 34.60
2 -6 0 2258.27 35.30
2 6 0 2197.78 36.00
2 6 0 2220.38 36.50
2 6 0 2183.98 36.20
-2 6 0 2278.07 35.70
-2 6 0 2242.68 38.10
-2 6 0 2275.57 35.40
2 6 0 2231.98 35.50
-3 -6 0 250.07 8.70
3 -6 0 246.08 6.30
3 -6 0 235.88 7.50
3 -6 0 245.28 6.10
3 6 0 251.97 8.40
3 6 0 249.58 7.90
3 6 0 243.38 8.30
-3 6 0 234.08 9.10
-3 6 0 239.78 8.30
4 -6 0 1315.87 21.40
-4 -6 0 1374.86 23.00
4 -6 0 1338.57 21.50
4 -6 0 1312.27 23.40
-4 -6 0 1313.67 24.30
4 6 0 1319.27 23.90
4 6 0 1328.07 24.00
-4 6 0 1315.47 24.20
4 6 0 1319.97 24.00
5 -6 0 289.87 7.00
-5 -6 0 287.97 10.30
-5 -6 0 306.37 9.80
5 -6 0 303.27 10.30
-5 6 0 289.57 6.80
5 6 0 296.17 10.00
5 6 0 288.77 10.60
-5 6 0 291.77 10.10
5 6 0 285.57 10.40
6 -6 0 9.00 2.80
6 -6 0 3.80 5.00
-6 -6 0 5.90 4.80
-6 -6 0 10.20 4.90
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10 -3 -8 -2.10 5.70
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9 -3 -8 210.18 10.30
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8 -3 -8 1094.59 21.20
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7 -3 -8 194.28 9.20
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5 -3 -8 85.09 7.10
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5 3 -8 78.49 7.40
5 3 -8 76.99 8.10
5 3 -8 76.19 6.20
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4 -3 -8 4.90 1.70
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3 -3 -8 4712.63 70.29
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0 -3 -8 1957.50 32.90
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-4 -6 21 26.80 10.20
4 -6 -21 27.70 9.60
4 -6 -21 8.40 8.80
4 6 -21 18.30 9.30
-4 6 21 35.60 8.50
4 6 -21 28.10 9.00
-3 -6 21 -4.30 9.50
3 -6 -21 26.60 9.30
3 -6 -21 19.60 9.20
3 6 -21 10.70 8.70
3 6 -21 16.30 8.80
-3 6 21 25.00 8.40
2 -6 -21 36.50 9.80
-2 -6 21 28.50 9.90
2 -6 -21 27.90 9.10
-2 6 21 41.10 12.60
2 6 -21 38.90 10.00
2 6 -21 37.90 9.70
1 -6 -21 32.10 9.70
-1 -6 21 20.60 9.80
1 -6 -21 12.90 8.80
1 6 -21 18.50 8.80
1 6 -21 26.20 8.50
0 -6 -21 30.70 9.70
0 -6 -21 10.60 9.40
0 -6 21 21.60 18.40
0 6 -21 22.30 9.20
0 6 -21 23.80 8.70
-1 -6 -21 6.20 9.50
-1 -6 -21 -0.70 8.30
1 -6 21 10.00 9.60
-1 6 -21 12.20 8.80
-1 6 -21 4.20 8.90
-2 -6 -21 20.40 9.80
-2 -6 -21 14.70 9.00
2 -6 21 17.80 10.30
-2 6 -21 4.80 9.90
-2 6 -21 13.40 8.60
5 -7 -21 6.40 9.50
-5 -7 21 1.30 10.30
5 -7 -21 -1.50 9.90
5 7 -21 -4.60 9.10
5 7 -21 3.30 9.00
-5 7 21 13.10 8.60
4 -7 -21 4.90 8.90
-4 -7 21 -4.50 10.70
4 -7 -21 12.30 9.70
4 7 -21 4.00 9.30
4 7 -21 -7.00 9.10
3 -7 -21 -6.20 8.60
3 -7 -21 5.50 9.10
-3 -7 21 1.80 9.50
3 7 -21 -10.00 8.50
3 7 -21 -0.40 9.30
2 -7 -21 23.40 9.60
-2 -7 21 29.00 10.00
2 -7 -21 24.40 9.40
2 7 -21 37.10 9.10
2 7 -21 35.80 9.30
1 -7 -21 7.60 9.00
1 -7 -21 29.70 9.90
-1 -7 21 20.50 10.40
1 7 -21 30.00 9.80
0 -7 -21 43.00 10.70
0 -7 -21 70.29 11.10
0 -7 21 65.89 11.40
0 7 -21 89.09 16.00
0 7 -21 73.99 13.00
-1 -7 -21 13.30 9.30
1 -7 21 1.90 9.70
-1 -7 -21 2.40 9.30
-1 7 -21 2.30 7.40
-1 7 -21 16.80 9.30
-3 -8 21 54.89 12.00
3 -8 -21 57.09 10.90
3 -8 -21 81.89 15.30
3 8 -21 38.10 10.50
3 8 -21 36.50 11.80
2 -8 -21 6.60 9.70
-2 -8 21 -7.70 10.10
2 -8 -21 14.90 10.10
2 8 -21 -10.70 9.00
2 8 -21 5.00 8.80
1 -8 -21 10.90 9.60
1 -8 -21 17.90 10.30
-1 -8 21 7.60 10.90
1 8 -21 1.70 9.50
1 8 -21 -4.60 8.90
0 -8 -21 43.00 10.60
0 -8 -21 39.80 10.30
0 -8 21 34.00 11.20
0 8 -21 29.40 9.70
0 8 -21 15.60 8.80
6 0 -22 31.00 9.50
6 0 -22 16.70 9.50
-6 0 22 33.50 9.70
-5 0 22 -4.70 8.80
5 0 -22 -0.40 8.60
5 0 -22 21.30 9.10
-4 0 22 3.30 8.90
4 0 -22 10.30 8.90
4 0 -22 11.10 8.70
3 0 -22 13.50 9.00
3 0 -22 0.60 8.70
-3 0 22 11.50 9.00
2 0 -22 101.69 14.90
-2 0 22 105.49 14.40
2 0 -22 86.79 13.10
-1 0 22 -5.80 8.40
1 0 -22 -2.70 8.30
1 0 -22 6.70 8.30
0 0 -22 26.70 9.90
0 0 -22 17.40 9.00
0 0 22 14.90 8.80
1 0 22 10.80 8.60
-1 0 -22 -9.20 8.50
-1 0 -22 -3.10 8.40
-2 0 -22 18.90 8.90
-2 0 -22 10.70 8.90
2 0 22 7.60 8.90
-3 0 -22 13.00 8.70
3 0 22 -3.00 9.10
-3 0 -22 10.80 10.00
6 -1 -22 28.30 9.50
6 -1 -22 29.80 9.50
-6 -1 22 34.90 9.70
6 1 -22 20.80 9.50
-6 1 22 40.50 10.40
6 1 -22 27.40 9.70
-5 -1 22 28.40 9.60
5 -1 -22 40.00 9.70
5 -1 -22 22.10 9.30
-5 1 22 20.40 9.00
5 1 -22 38.50 9.10
5 1 -22 4.40 8.90
4 -1 -22 118.49 14.20
-4 -1 22 82.29 14.70
4 -1 -22 103.09 13.90
4 1 -22 84.79 13.90
-4 1 22 107.49 13.90
4 1 -22 101.49 14.50
3 -1 -22 110.79 15.40
-3 -1 22 107.29 14.70
3 -1 -22 100.59 14.70
3 1 -22 91.59 13.70
-3 1 22 119.89 13.80
3 1 -22 117.19 15.20
2 -1 -22 13.90 8.70
-2 -1 22 17.80 8.90
2 -1 -22 26.00 9.10
-2 1 22 21.70 8.70
2 1 -22 17.00 9.00
2 1 -22 12.90 8.40
-1 -1 22 1.70 8.40
1 -1 -22 -2.20 8.80
1 -1 -22 -5.30 8.30
1 1 -22 5.20 8.30
1 1 -22 7.60 8.50
-1 1 22 8.60 8.60
0 -1 22 87.99 13.90
0 -1 -22 110.89 13.60
0 -1 -22 85.19 13.70
0 1 -22 92.39 14.00
0 1 22 88.49 13.90
0 1 -22 86.69 13.70
-1 -1 -22 20.70 8.70
1 -1 22 40.20 9.30
-1 -1 -22 10.80 8.50
-1 1 -22 11.40 8.20
-1 1 -22 24.60 9.30
1 1 22 12.40 8.60
-2 -1 -22 76.29 14.20
-2 -1 -22 67.29 10.70
2 -1 22 69.89 14.40
-2 1 -22 104.29 15.80
-2 1 -22 99.99 14.40
2 1 22 72.99 14.30
-3 -1 -22 19.40 9.90
3 -1 22 -6.10 8.90
-3 -1 -22 3.60 8.10
-3 1 -22 -3.20 9.50
-3 1 -22 7.90 8.60
3 1 22 10.60 9.10
6 -2 -22 0.60 9.30
6 -2 -22 11.70 9.20
-6 -2 22 15.80 10.10
6 2 -22 8.00 8.70
-6 2 22 10.90 9.00
6 2 -22 6.80 9.80
-5 -2 22 102.29 15.50
5 -2 -22 115.29 14.90
5 -2 -22 128.39 15.20
5 2 -22 129.49 15.30
-5 2 22 126.59 14.70
5 2 -22 97.19 14.10
4 -2 -22 84.19 14.70
-4 -2 22 65.39 13.30
4 -2 -22 74.99 14.40
4 2 -22 85.59 14.00
4 2 -22 80.59 14.60
-4 2 22 62.99 13.50
3 -2 -22 23.00 9.00
-3 -2 22 34.80 9.30
3 -2 -22 36.90 9.20
3 2 -22 36.20 9.30
-3 2 22 42.10 8.90
3 2 -22 24.10 8.60
2 -2 -22 112.49 14.30
2 -2 -22 72.29 14.80
-2 -2 22 100.09 14.80
2 2 -22 111.29 14.20
2 2 -22 127.49 14.70
-2 2 22 97.69 13.30
-1 -2 22 185.98 15.40
1 -2 -22 210.58 15.50
1 -2 -22 213.88 15.20
-1 2 22 210.88 14.50
1 2 -22 198.58 16.40
1 2 -22 226.98 14.90
0 -2 -22 22.50 9.40
0 -2 22 8.60 8.80
0 -2 -22 18.50 8.50
0 2 -22 21.90 8.80
0 2 22 14.50 8.70
0 2 -22 19.00 8.20
-1 -2 -22 21.00 9.60
-1 -2 -22 39.90 9.40
1 -2 22 17.40 9.60
1 2 22 20.10 8.60
-1 2 -22 35.80 8.70
-1 2 -22 2.00 8.50
-2 -2 -22 3.70 9.00
-2 -2 -22 17.50 9.00
2 -2 22 5.70 8.90
-2 2 -22 15.90 8.70
-2 2 -22 10.20 8.80
2 2 22 39.90 9.20
3 -2 22 38.60 10.50
-3 -2 -22 38.20 9.20
-3 -2 -22 37.50 11.00
-3 2 -22 31.00 10.10
3 2 22 40.30 9.40
-3 2 -22 43.30 9.20
6 -3 -22 32.60 10.20
-6 -3 22 16.90 9.90
6 -3 -22 4.50 9.20
6 3 -22 25.00 10.20
-6 3 22 18.10 9.80
6 3 -22 25.70 9.50
-5 -3 22 23.20 10.00
5 -3 -22 11.70 9.10
5 -3 -22 26.80 10.00
5 3 -22 13.30 8.80
5 3 -22 2.00 9.30
-5 3 22 8.30 9.00
-4 -3 22 133.79 21.90
4 -3 -22 156.08 15.50
4 -3 -22 153.58 15.30
4 3 -22 116.79 15.60
-4 3 22 181.08 14.90
4 3 -22 180.58 16.40
3 -3 -22 30.40 9.30
-3 -3 22 19.30 9.50
3 -3 -22 30.00 9.20
-3 3 22 31.60 8.70
3 3 -22 21.50 9.00
3 3 -22 14.90 8.80
2 -3 -22 -1.80 8.30
-2 -3 22 0.30 8.90
2 -3 -22 -0.40 8.50
2 3 -22 -11.90 13.20
2 3 -22 10.10 8.80
-2 3 22 3.80 8.20
-1 -3 22 79.09 13.40
1 -3 -22 77.19 13.60
1 -3 -22 91.09 13.90
-1 3 22 105.79 13.20
1 3 -22 74.49 10.80
1 3 -22 79.69 14.20
0 -3 22 3.50 8.60
0 -3 -22 -3.20 8.60
0 -3 -22 6.30 9.10
0 3 -22 0.60 8.90
0 3 22 9.10 8.00
0 3 -22 7.20 8.60
1 -3 22 3.30 9.30
-1 -3 -22 1.90 9.10
-1 -3 -22 -0.10 8.40
-1 3 -22 -1.20 8.30
1 3 22 2.50 7.70
-1 3 -22 -4.30 8.20
-2 -3 -22 60.29 11.20
2 -3 22 62.69 10.70
-2 -3 -22 57.59 10.40
-2 3 -22 44.20 9.40
-2 3 -22 48.40 10.80
2 3 22 71.39 13.10
5 -4 -22 24.30 9.60
5 -4 -22 40.20 10.00
-5 -4 22 32.90 10.50
-5 4 22 34.90 9.30
5 4 -22 37.30 10.40
5 4 -22 18.30 9.50
-4 -4 22 58.19 11.30
4 -4 -22 56.59 10.20
4 -4 -22 62.99 10.70
4 4 -22 84.19 15.20
4 4 -22 80.29 15.20
-4 4 22 72.79 13.90
3 -4 -22 11.30 8.80
-3 -4 22 14.50 9.20
3 -4 -22 5.50 9.40
3 4 -22 -3.40 8.50
3 4 -22 7.20 9.10
-3 4 22 6.20 7.90
-2 -4 22 15.40 9.80
2 -4 -22 48.40 9.90
2 -4 -22 30.00 9.50
2 4 -22 44.40 9.50
-2 4 22 32.20 8.40
2 4 -22 22.60 9.10
1 -4 -22 -1.20 8.30
1 -4 -22 25.10 9.60
-1 -4 22 5.60 9.80
1 4 -22 3.40 14.50
-1 4 22 5.40 7.70
1 4 -22 17.20 8.80
0 -4 22 129.49 16.10
0 -4 -22 129.59 14.80
0 -4 -22 103.39 14.80
0 4 -22 145.89 15.00
0 4 22 117.59 13.40
0 4 -22 114.19 14.70
-1 -4 -22 228.78 15.90
1 -4 22 225.28 16.00
-1 -4 -22 205.98 16.60
1 4 22 223.18 14.30
-1 4 -22 201.68 15.70
-1 4 -22 199.38 16.40
2 -4 22 25.60 9.90
-2 -4 -22 30.60 9.80
-2 -4 -22 15.00 10.00
-2 4 -22 27.10 10.30
-2 4 -22 30.30 9.20
5 -5 -22 56.39 11.10
5 -5 -22 60.79 10.80
-5 -5 22 44.10 11.40
5 5 -22 43.10 10.20
5 5 -22 41.20 10.50
-5 5 22 76.49 14.50
-4 -5 22 2.90 15.20
4 -5 -22 15.70 9.00
4 -5 -22 0.90 9.30
4 5 -22 -8.10 9.10
4 5 -22 2.50 9.40
-4 5 22 -2.30 8.50
3 -5 -22 4.00 8.80
-3 -5 22 14.00 9.60
3 -5 -22 14.00 9.10
-3 5 22 -13.10 7.50
3 5 -22 8.50 9.00
3 5 -22 13.20 8.70
-2 -5 22 96.79 14.60
2 -5 -22 102.89 15.20
2 -5 -22 101.09 14.70
2 5 -22 106.69 15.20
2 5 -22 112.69 15.50
-2 5 22 78.89 12.30
1 -5 -22 10.30 9.20
1 -5 -22 -5.10 9.00
-1 -5 22 -6.60 9.40
1 5 -22 5.90 8.70
1 5 -22 -0.10 8.40
0 -5 22 23.60 10.20
0 -5 -22 3.10 9.20
0 -5 -22 1.60 8.90
0 5 -22 -14.50 8.10
0 5 -22 1.50 8.50
-1 -5 -22 -9.20 11.00
-1 -5 -22 -10.90 9.20
-1 5 -22 -6.60 8.50
-1 5 -22 -7.70 8.90
4 -6 -22 105.49 15.70
-4 -6 22 65.19 12.30
4 -6 -22 89.69 16.80
4 6 -22 113.09 15.10
4 6 -22 96.69 16.20
-4 6 22 89.59 13.70
3 -6 -22 5.90 8.70
3 -6 -22 0.60 9.60
-3 -6 22 3.10 10.10
3 6 -22 4.80 9.50
3 6 -22 -4.30 9.20
2 -6 -22 104.09 15.50
-2 -6 22 86.09 16.40
2 -6 -22 97.29 15.20
2 6 -22 79.99 14.90
2 6 -22 89.19 14.20
-1 -6 22 128.59 18.90
1 -6 -22 123.59 16.70
1 -6 -22 154.38 16.80
1 6 -22 143.59 14.40
1 6 -22 141.39 15.50
0 -6 22 92.49 15.50
0 -6 -22 73.49 13.70
0 -6 -22 85.49 14.90
0 6 -22 98.89 15.00
0 6 -22 86.39 14.90
2 -7 -22 19.60 10.10
2 7 -22 32.60 10.60
-5 0 23 235.28 16.30
5 0 -23 233.78 17.10
5 0 -23 291.67 17.40
4 0 -23 5.50 9.10
-4 0 23 10.90 9.40
4 0 -23 -8.00 8.40
3 0 -23 44.00 9.60
3 0 -23 40.70 10.00
-3 0 23 24.80 9.50
-2 0 23 25.80 9.70
2 0 -23 9.60 9.10
2 0 -23 1.60 8.90
-1 0 23 -9.00 8.30
1 0 -23 5.20 8.50
1 0 -23 4.90 8.60
0 0 -23 1.20 9.20
0 0 -23 -13.80 9.10
0 0 23 2.80 8.80
-1 0 -23 2.60 9.10
-1 0 -23 5.10 8.20
1 0 23 -18.90 8.80
-5 -1 23 124.19 14.80
5 -1 -23 101.99 15.60
5 -1 -23 124.09 15.80
5 1 -23 142.99 15.80
-5 1 23 132.29 15.20
5 1 -23 128.79 16.00
4 -1 -23 19.30 9.90
4 -1 -23 18.30 9.90
-4 -1 23 5.90 9.20
4 1 -23 14.30 9.20
4 1 -23 10.20 9.60
-4 1 23 10.90 8.90
3 -1 -23 73.99 15.40
3 -1 -23 79.09 13.90
-3 -1 23 74.49 14.60
-3 1 23 75.79 13.60
3 1 -23 43.10 10.20
3 1 -23 50.39 10.60
2 -1 -23 13.20 9.20
2 -1 -23 1.90 9.00
-2 -1 23 5.00 9.10
-2 1 23 10.30 8.80
2 1 -23 6.80 9.00
2 1 -23 11.90 8.80
-1 -1 23 113.59 14.70
1 -1 -23 90.59 14.40
1 -1 -23 73.69 11.40
1 1 -23 86.49 15.00
-1 1 23 95.09 14.00
1 1 -23 78.69 14.40
0 -1 -23 6.30 9.40
0 -1 -23 4.30 9.80
0 -1 23 -9.60 8.70
0 1 -23 -0.90 8.70
0 1 23 5.70 8.50
0 1 -23 26.60 9.20
1 -1 23 146.29 15.40
-1 -1 -23 163.78 14.90
-1 -1 -23 141.89 15.80
1 1 23 127.79 14.30
-1 1 -23 169.48 16.10
-1 1 -23 156.78 15.90
4 -2 -23 -7.50 8.70
4 -2 -23 -12.40 9.00
-4 -2 23 1.70 9.60
-4 2 23 15.30 9.10
4 2 -23 2.90 9.10
4 2 -23 20.60 10.00
3 -2 -23 29.40 9.30
-3 -2 23 31.00 10.10
3 -2 -23 37.60 9.90
-3 2 23 17.80 8.80
3 2 -23 35.30 9.80
3 2 -23 16.20 9.10
-2 -2 23 0.00 9.00
2 -2 -23 -8.90 8.60
2 -2 -23 5.40 9.30
-2 2 23 2.70 8.30
2 2 -23 -1.90 14.10
2 2 -23 0.90 8.80
1 -2 -23 33.40 9.60
1 -2 -23 27.90 9.70
-1 -2 23 8.40 9.10
1 2 -23 13.30 9.50
-1 2 23 35.40 9.50
1 2 -23 23.00 9.60
0 -2 23 113.19 15.30
0 -2 -23 105.99 15.00
0 -2 -23 88.99 15.60
0 2 23 98.09 14.60
0 2 -23 85.29 14.80
0 2 -23 139.69 14.20
-1 -2 -23 -9.10 9.30
-1 -2 -23 11.50 9.60
1 -2 23 -0.70 9.90
1 2 23 10.30 8.80
-1 2 -23 4.20 8.60
-1 2 -23 12.70 9.90
4 -3 -23 -7.90 8.90
-4 -3 23 5.70 9.70
4 -3 -23 12.80 10.10
-4 3 23 15.50 8.90
4 3 -23 -7.60 8.50
4 3 -23 5.80 10.00
3 -3 -23 51.59 10.30
-3 -3 23 46.20 10.20
3 -3 -23 58.19 11.00
-3 3 23 50.59 9.70
3 3 -23 68.59 14.20
3 3 -23 33.80 9.70
2 -3 -23 15.30 9.20
-2 -3 23 -11.50 9.20
2 -3 -23 12.70 9.30
2 3 -23 -6.00 8.50
2 3 -23 21.50 9.30
-2 3 23 0.20 8.10
1 -3 -23 31.30 10.20
1 -3 -23 22.50 9.20
-1 -3 23 31.90 10.00
1 3 -23 16.90 9.90
1 3 -23 25.90 15.40
-1 3 23 22.20 8.80
0 -3 -23 51.99 10.40
0 -3 23 64.29 10.60
0 -3 -23 39.20 10.30
0 3 -23 53.09 10.40
0 3 23 67.49 13.60
0 3 -23 104.29 14.90
-1 -3 -23 17.60 10.20
3 -4 -23 229.28 18.40
-3 -4 23 125.59 21.60
3 -4 -23 246.78 17.90
-3 4 23 239.18 15.10
3 4 -23 194.88 17.20
3 4 -23 192.98 16.40
2 -4 -23 98.49 16.60
2 -4 -23 141.49 16.40
-2 -4 23 106.19 16.20
2 4 -23 75.19 14.80
-2 4 23 110.59 13.60
2 4 -23 107.89 15.10
-1 -4 23 4.20 9.40
1 -4 -23 -3.00 9.10
1 -4 -23 -8.20 8.90
-1 4 23 1.10 8.70
1 4 -23 16.30 9.20
1 4 -23 -4.00 9.50
0 -4 -23 12.30 9.80
0 -4 23 -8.50 9.20
0 -4 -23 14.40 10.00
0 4 23 -15.30 8.50
0 4 -23 -1.20 9.80
0 4 -23 -0.40 8.80
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 64153
_shelx_res_file
;
TITL dt1857a_0m_a.res in P2(1)/n
dt1857a_0m.res
created by SHELXL-2019/3 at 23:27:56 on 15-Apr-2025
REM Old TITL dt1857a_0m_a.res in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.208, Rweak 0.017, Alpha 0.035
REM 0.442 for 242 systematic absences, Orientation as input
REM Formula found by SHELXT: C39 O S
CELL 0.71073 10.2352 14.3939 19.1199 90 98.121 90
ZERR 4 0.0014 0.0014 0.0027 0 0.012 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H O S
UNIT 156 120 4 4
L.S. 12
PLAN 5 0 0
SIZE 0.1 0.15 0.21
TEMP -100.15
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.044900 1.773500
FVAR 0.70079
S1 4 0.509701 0.413692 0.156668 11.00000 0.10244 0.05991 =
0.05580 0.02969 0.05354 0.02735
O1 3 0.447741 0.321585 0.394943 11.00000 0.02622 0.02790 =
0.01877 -0.00133 0.00360 -0.00410
C1 1 0.218696 0.215364 0.272497 11.00000 0.02396 0.03097 =
0.01725 0.00032 0.00166 -0.00512
AFIX 13
H1 2 0.172212 0.194188 0.312277 11.00000 -1.20000
AFIX 0
C2 1 0.132119 0.259958 0.213342 11.00000 0.02118 0.03136 =
0.02224 0.00078 -0.00020 -0.00602
C3 1 0.027958 0.314506 0.228785 11.00000 0.02644 0.03990 =
0.02991 -0.00167 0.00166 -0.00492
AFIX 43
H3 2 0.012505 0.319988 0.276449 11.00000 -1.20000
AFIX 0
C4 1 -0.053785 0.361021 0.176499 11.00000 0.02860 0.03795 =
0.04483 -0.00249 -0.00343 0.00306
AFIX 43
H4 2 -0.125098 0.397612 0.187890 11.00000 -1.20000
AFIX 0
C5 1 -0.029837 0.353321 0.107106 11.00000 0.04293 0.03428 =
0.03629 0.00277 -0.01479 0.00063
AFIX 43
H5 2 -0.083540 0.386277 0.070746 11.00000 -1.20000
AFIX 0
C6 1 0.071311 0.298183 0.090725 11.00000 0.04577 0.03742 =
0.02238 0.00137 -0.00523 -0.00491
AFIX 43
H6 2 0.086403 0.293921 0.042933 11.00000 -1.20000
AFIX 0
C7 1 0.152912 0.248001 0.142711 11.00000 0.02761 0.03503 =
0.02220 -0.00030 -0.00157 -0.00666
C8 1 0.249767 0.179036 0.124821 11.00000 0.02811 0.04314 =
0.02188 -0.00415 0.00129 -0.00645
C9 1 0.257930 0.154252 0.054619 11.00000 0.03672 0.07829 =
0.02493 -0.00675 0.00156 0.00486
AFIX 43
H9 2 0.206655 0.187384 0.017452 11.00000 -1.20000
AFIX 0
C10 1 0.338132 0.083322 0.038198 11.00000 0.04235 0.09875 =
0.03148 -0.02350 0.00487 0.00779
AFIX 43
H10 2 0.342044 0.068378 -0.009858 11.00000 -1.20000
AFIX 0
C11 1 0.413041 0.033672 0.091160 11.00000 0.03882 0.07017 =
0.04971 -0.02694 0.00606 0.00747
AFIX 43
H11 2 0.467554 -0.015965 0.079862 11.00000 -1.20000
AFIX 0
C12 1 0.407803 0.057098 0.161091 11.00000 0.03141 0.04354 =
0.04022 -0.00954 0.00015 0.00003
AFIX 43
H12 2 0.458939 0.022875 0.197677 11.00000 -1.20000
AFIX 0
C13 1 0.328885 0.129910 0.178581 11.00000 0.02493 0.03352 =
0.02646 -0.00623 0.00050 -0.00622
C14 1 0.324792 0.149657 0.254524 11.00000 0.02648 0.02790 =
0.02251 0.00110 -0.00105 -0.00419
AFIX 13
H14 2 0.335878 0.093116 0.285180 11.00000 -1.20000
AFIX 0
C15 1 0.363947 0.239265 0.293899 11.00000 0.02265 0.02795 =
0.01636 0.00143 0.00026 -0.00088
C16 1 0.419187 0.226444 0.374437 11.00000 0.03010 0.02691 =
0.01891 0.00123 -0.00131 -0.00428
C17 1 0.558214 0.187490 0.375868 11.00000 0.03288 0.03032 =
0.01814 0.00017 -0.00628 0.00001
C18 1 0.616632 0.101237 0.388628 11.00000 0.05163 0.03265 =
0.03576 0.00555 -0.00651 0.00267
AFIX 43
H18 2 0.567022 0.049790 0.401533 11.00000 -1.20000
AFIX 0
C19 1 0.749491 0.091636 0.382127 11.00000 0.05475 0.04387 =
0.04932 0.00665 -0.00412 0.02333
AFIX 43
H19 2 0.790663 0.032781 0.390675 11.00000 -1.20000
AFIX 0
C20 1 0.822646 0.165477 0.363590 11.00000 0.03488 0.05670 =
0.04699 0.00270 -0.00183 0.01722
AFIX 43
H20 2 0.913322 0.157079 0.359511 11.00000 -1.20000
AFIX 0
C21 1 0.764792 0.252353 0.350777 11.00000 0.02777 0.04391 =
0.03412 0.00005 0.00027 0.00431
AFIX 43
H21 2 0.814975 0.303723 0.338266 11.00000 -1.20000
AFIX 0
C22 1 0.632064 0.262145 0.356713 11.00000 0.02712 0.02976 =
0.02004 -0.00138 -0.00343 0.00106
C23 1 0.536531 0.343326 0.344820 11.00000 0.02181 0.02771 =
0.01917 -0.00062 0.00273 -0.00120
C24 1 0.440493 0.325635 0.271992 11.00000 0.02161 0.02625 =
0.01875 0.00017 0.00204 -0.00096
C25 1 0.351497 0.411604 0.254934 11.00000 0.02411 0.02771 =
0.02512 0.00224 0.00176 0.00135
AFIX 23
H25A 2 0.266860 0.392578 0.226991 11.00000 -1.20000
H25B 2 0.332092 0.440339 0.299371 11.00000 -1.20000
AFIX 0
C26 1 0.420691 0.481635 0.213267 11.00000 0.03508 0.03189 =
0.03536 0.00979 0.00400 0.00292
AFIX 23
H26A 2 0.482016 0.520723 0.245453 11.00000 -1.20000
H26B 2 0.355581 0.522429 0.184948 11.00000 -1.20000
AFIX 0
C27 1 0.517369 0.309834 0.209223 11.00000 0.02833 0.03330 =
0.02226 -0.00146 0.00579 -0.00305
AFIX 23
H27A 2 0.478300 0.257214 0.180133 11.00000 -1.20000
H27B 2 0.610486 0.294498 0.226875 11.00000 -1.20000
AFIX 0
C28 1 0.325413 0.184900 0.419524 11.00000 0.03490 0.04609 =
0.01518 0.00431 -0.00414 -0.01343
C29 1 0.242046 0.243178 0.450495 11.00000 0.03431 0.06614 =
0.02383 0.00008 0.00254 -0.01622
AFIX 43
H29 2 0.250992 0.308669 0.447239 11.00000 -1.20000
AFIX 0
C30 1 0.144715 0.205244 0.486555 11.00000 0.04065 0.10644 =
0.02757 -0.00571 0.00618 -0.02511
AFIX 43
H30 2 0.087799 0.244976 0.508024 11.00000 -1.20000
AFIX 0
C31 1 0.131482 0.109771 0.490899 11.00000 0.05999 0.10429 =
0.02694 0.01173 -0.00150 -0.05348
AFIX 43
H31 2 0.064266 0.084173 0.514600 11.00000 -1.20000
AFIX 0
C32 1 0.214321 0.052313 0.461371 11.00000 0.07503 0.07564 =
0.02408 0.01154 -0.00767 -0.04320
AFIX 43
H32 2 0.205633 -0.013121 0.465296 11.00000 -1.20000
AFIX 0
C33 1 0.310750 0.088840 0.425800 11.00000 0.05582 0.05058 =
0.02305 0.00967 -0.00849 -0.02276
AFIX 43
H33 2 0.367904 0.048205 0.405312 11.00000 -1.20000
AFIX 0
C34 1 0.592740 0.439112 0.358645 11.00000 0.02267 0.02782 =
0.02312 0.00061 -0.00231 -0.00027
C35 1 0.691842 0.472702 0.322193 11.00000 0.02664 0.03522 =
0.03949 -0.00148 0.00581 -0.00291
AFIX 43
H35 2 0.727457 0.433680 0.289538 11.00000 -1.20000
AFIX 0
C36 1 0.738726 0.562808 0.333352 11.00000 0.03132 0.03964 =
0.05168 0.00789 0.00250 -0.00953
AFIX 43
H36 2 0.804790 0.585589 0.307545 11.00000 -1.20000
AFIX 0
C37 1 0.689575 0.619447 0.381887 11.00000 0.04678 0.02767 =
0.04861 -0.00086 -0.00695 -0.00765
AFIX 43
H37 2 0.721962 0.680984 0.389631 11.00000 -1.20000
AFIX 0
C38 1 0.593307 0.586187 0.419004 11.00000 0.04981 0.03000 =
0.03378 -0.00470 -0.00242 0.00170
AFIX 43
H38 2 0.560281 0.624748 0.452835 11.00000 -1.20000
AFIX 0
C39 1 0.544357 0.496849 0.407301 11.00000 0.03235 0.02981 =
0.02474 -0.00006 -0.00015 0.00083
AFIX 43
H39 2 0.477228 0.474942 0.432741 11.00000 -1.20000
AFIX 0
HKLF 4
REM dt1857a_0m_a.res in P2(1)/n
REM wR2 = 0.1169, GooF = S = 1.039, Restrained GooF = 1.039 for all data
REM R1 = 0.0482 for 4424 Fo > 4sig(Fo) and 0.0669 for all 5692 data
REM 370 parameters refined using 0 restraints
END
WGHT 0.0449 1.7735
REM Highest difference peak 0.510, deepest hole -0.706, 1-sigma level 0.045
Q1 1 0.4414 0.3747 0.1461 11.00000 0.05 0.51
Q2 1 0.6160 0.4240 0.1381 11.00000 0.05 0.27
Q3 1 0.4965 0.3400 0.3056 11.00000 0.05 0.25
Q4 1 0.0986 0.2654 0.4877 11.00000 0.05 0.24
Q5 1 0.3946 0.3604 0.0947 11.00000 0.05 0.24
;
_shelx_res_checksum 18462
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.50970(8) 0.41369(5) 0.15667(4) 0.0686(2) Uani d 1 . .
O O1 0.44774(11) 0.32159(8) 0.39494(6) 0.0243(3) Uani d 1 . .
C C1 0.21870(16) 0.21536(12) 0.27250(8) 0.0242(4) Uani d 1 . .
H H1 0.172212 0.194188 0.312277 0.029 Uiso calc 1 . .
C C2 0.13212(16) 0.25996(12) 0.21334(9) 0.0252(4) Uani d 1 . .
C C3 0.02796(18) 0.31451(13) 0.22878(10) 0.0323(4) Uani d 1 . .
H H3 0.012505 0.319988 0.276449 0.039 Uiso calc 1 . .
C C4 -0.05379(19) 0.36102(14) 0.17650(11) 0.0380(5) Uani d 1 . .
H H4 -0.125098 0.397612 0.187890 0.046 Uiso calc 1 . .
C C5 -0.0298(2) 0.35332(14) 0.10711(11) 0.0398(5) Uani d 1 . .
H H5 -0.083540 0.386277 0.070746 0.048 Uiso calc 1 . .
C C6 0.0713(2) 0.29818(14) 0.09073(10) 0.0362(5) Uani d 1 . .
H H6 0.086403 0.293921 0.042933 0.043 Uiso calc 1 . .
C C7 0.15291(18) 0.24800(13) 0.14271(9) 0.0288(4) Uani d 1 . .
C C8 0.24977(18) 0.17904(14) 0.12482(9) 0.0313(4) Uani d 1 . .
C C9 0.2579(2) 0.15425(18) 0.05462(10) 0.0469(6) Uani d 1 . .
H H9 0.206655 0.187384 0.017452 0.056 Uiso calc 1 . .
C C10 0.3381(2) 0.0833(2) 0.03820(12) 0.0576(7) Uani d 1 . .
H H10 0.342044 0.068378 -0.009858 0.069 Uiso calc 1 . .
C C11 0.4130(2) 0.03367(18) 0.09116(12) 0.0529(6) Uani d 1 . .
H H11 0.467554 -0.015965 0.079862 0.064 Uiso calc 1 . .
C C12 0.4078(2) 0.05710(15) 0.16109(11) 0.0389(5) Uani d 1 . .
H H12 0.458939 0.022875 0.197677 0.047 Uiso calc 1 . .
C C13 0.32889(17) 0.12991(13) 0.17858(9) 0.0286(4) Uani d 1 . .
C C14 0.32479(17) 0.14966(12) 0.25452(9) 0.0261(4) Uani d 1 . .
H H14 0.335878 0.093116 0.285180 0.031 Uiso calc 1 . .
C C15 0.36395(16) 0.23926(12) 0.29390(8) 0.0226(4) Uani d 1 . .
C C16 0.41919(17) 0.22644(12) 0.37444(8) 0.0258(4) Uani d 1 . .
C C17 0.55821(18) 0.18749(12) 0.37587(9) 0.0281(4) Uani d 1 . .
C C18 0.6166(2) 0.10124(14) 0.38863(10) 0.0412(5) Uani d 1 . .
H H18 0.567022 0.049790 0.401533 0.049 Uiso calc 1 . .
C C19 0.7495(2) 0.09164(16) 0.38213(12) 0.0504(6) Uani d 1 . .
H H19 0.790663 0.032781 0.390675 0.060 Uiso calc 1 . .
C C20 0.8226(2) 0.16548(16) 0.36359(11) 0.0469(5) Uani d 1 . .
H H20 0.913322 0.157079 0.359511 0.056 Uiso calc 1 . .
C C21 0.76479(19) 0.25235(15) 0.35078(10) 0.0357(4) Uani d 1 . .
H H21 0.814975 0.303723 0.338266 0.043 Uiso calc 1 . .
C C22 0.63206(17) 0.26214(12) 0.35671(9) 0.0263(4) Uani d 1 . .
C C23 0.53653(16) 0.34333(12) 0.34482(8) 0.0229(4) Uani d 1 . .
C C24 0.44049(16) 0.32564(11) 0.27199(8) 0.0223(3) Uani d 1 . .
C C25 0.35150(17) 0.41160(12) 0.25493(9) 0.0258(4) Uani d 1 . .
H H25A 0.266860 0.392578 0.226991 0.031 Uiso calc 1 . .
H H25B 0.332092 0.440339 0.299371 0.031 Uiso calc 1 . .
C C26 0.42069(19) 0.48164(13) 0.21327(10) 0.0342(4) Uani d 1 . .
H H26A 0.482016 0.520723 0.245453 0.041 Uiso calc 1 . .
H H26B 0.355581 0.522429 0.184948 0.041 Uiso calc 1 . .
C C27 0.51737(18) 0.30983(13) 0.20922(9) 0.0278(4) Uani d 1 . .
H H27A 0.478300 0.257214 0.180133 0.033 Uiso calc 1 . .
H H27B 0.610486 0.294498 0.226875 0.033 Uiso calc 1 . .
C C28 0.32541(19) 0.18490(14) 0.41952(9) 0.0328(4) Uani d 1 . .
C C29 0.24205(19) 0.24318(17) 0.45050(10) 0.0416(5) Uani d 1 . .
H H29 0.250992 0.308669 0.447239 0.050 Uiso calc 1 . .
C C30 0.1447(2) 0.2052(2) 0.48655(11) 0.0581(7) Uani d 1 . .
H H30 0.087799 0.244976 0.508024 0.070 Uiso calc 1 . .
C C31 0.1315(3) 0.1098(2) 0.49090(11) 0.0645(8) Uani d 1 . .
H H31 0.064266 0.084173 0.514600 0.077 Uiso calc 1 . .
C C32 0.2143(3) 0.0523(2) 0.46137(11) 0.0597(8) Uani d 1 . .
H H32 0.205633 -0.013121 0.465296 0.072 Uiso calc 1 . .
C C33 0.3107(2) 0.08884(16) 0.42580(10) 0.0445(5) Uani d 1 . .
H H33 0.367904 0.048205 0.405312 0.053 Uiso calc 1 . .
C C34 0.59274(17) 0.43911(12) 0.35865(9) 0.0251(4) Uani d 1 . .
C C35 0.69184(18) 0.47270(14) 0.32219(10) 0.0337(4) Uani d 1 . .
H H35 0.727457 0.433680 0.289538 0.040 Uiso calc 1 . .
C C36 0.7387(2) 0.56281(14) 0.33335(12) 0.0412(5) Uani d 1 . .
H H36 0.804790 0.585589 0.307545 0.049 Uiso calc 1 . .
C C37 0.6896(2) 0.61945(14) 0.38189(11) 0.0423(5) Uani d 1 . .
H H37 0.721962 0.680984 0.389631 0.051 Uiso calc 1 . .
C C38 0.5933(2) 0.58619(13) 0.41900(10) 0.0387(5) Uani d 1 . .
H H38 0.560281 0.624748 0.452835 0.046 Uiso calc 1 . .
C C39 0.54436(18) 0.49685(13) 0.40730(9) 0.0294(4) Uani d 1 . .
H H39 0.477228 0.474942 0.432741 0.035 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.1024(6) 0.0599(4) 0.0558(4) 0.0274(4) 0.0535(4) 0.0297(3)
O1 0.0262(6) 0.0279(6) 0.0188(6) -0.0041(5) 0.0036(5) -0.0013(5)
C1 0.0240(9) 0.0310(9) 0.0173(8) -0.0051(7) 0.0017(6) 0.0003(7)
C2 0.0212(9) 0.0314(9) 0.0222(8) -0.0060(7) -0.0002(7) 0.0008(7)
C3 0.0264(10) 0.0399(11) 0.0299(9) -0.0049(8) 0.0017(7) -0.0017(8)
C4 0.0286(10) 0.0380(11) 0.0448(11) 0.0031(8) -0.0034(8) -0.0025(9)
C5 0.0429(12) 0.0343(11) 0.0363(11) 0.0006(9) -0.0148(9) 0.0028(8)
C6 0.0458(12) 0.0374(11) 0.0224(9) -0.0049(9) -0.0052(8) 0.0014(8)
C7 0.0276(9) 0.0350(10) 0.0222(8) -0.0067(8) -0.0016(7) -0.0003(7)
C8 0.0281(10) 0.0431(11) 0.0219(9) -0.0064(8) 0.0013(7) -0.0042(8)
C9 0.0367(12) 0.0783(17) 0.0249(10) 0.0049(11) 0.0016(8) -0.0067(10)
C10 0.0424(13) 0.099(2) 0.0315(11) 0.0078(13) 0.0049(10) -0.0235(12)
C11 0.0388(12) 0.0702(16) 0.0497(13) 0.0075(11) 0.0061(10) -0.0269(12)
C12 0.0314(10) 0.0435(12) 0.0402(11) 0.0000(9) 0.0002(8) -0.0095(9)
C13 0.0249(9) 0.0335(10) 0.0265(9) -0.0062(8) 0.0005(7) -0.0062(7)
C14 0.0265(9) 0.0279(9) 0.0225(8) -0.0042(7) -0.0010(7) 0.0011(7)
C15 0.0226(9) 0.0279(9) 0.0164(7) -0.0009(7) 0.0003(6) 0.0014(6)
C16 0.0301(9) 0.0269(9) 0.0189(8) -0.0043(7) -0.0013(7) 0.0012(7)
C17 0.0329(10) 0.0303(9) 0.0181(8) 0.0000(8) -0.0063(7) 0.0002(7)
C18 0.0516(13) 0.0327(11) 0.0358(11) 0.0027(10) -0.0065(9) 0.0055(8)
C19 0.0548(14) 0.0439(13) 0.0493(13) 0.0233(11) -0.0041(11) 0.0067(10)
C20 0.0349(12) 0.0567(14) 0.0470(12) 0.0172(10) -0.0018(9) 0.0027(11)
C21 0.0278(10) 0.0439(12) 0.0341(10) 0.0043(9) 0.0003(8) 0.0000(9)
C22 0.0271(9) 0.0298(9) 0.0200(8) 0.0011(7) -0.0034(7) -0.0014(7)
C23 0.0218(8) 0.0277(9) 0.0192(8) -0.0012(7) 0.0027(6) -0.0006(7)
C24 0.0216(8) 0.0262(9) 0.0188(8) -0.0010(7) 0.0020(6) 0.0002(6)
C25 0.0241(9) 0.0277(9) 0.0251(8) 0.0014(7) 0.0018(7) 0.0022(7)
C26 0.0351(11) 0.0319(10) 0.0354(10) 0.0029(8) 0.0040(8) 0.0098(8)
C27 0.0283(9) 0.0333(10) 0.0223(8) -0.0030(8) 0.0058(7) -0.0015(7)
C28 0.0349(10) 0.0461(11) 0.0152(8) -0.0134(9) -0.0041(7) 0.0043(8)
C29 0.0343(11) 0.0661(14) 0.0238(9) -0.0162(10) 0.0025(8) 0.0001(9)
C30 0.0406(13) 0.106(2) 0.0276(11) -0.0251(14) 0.0062(9) -0.0057(12)
C31 0.0600(16) 0.104(2) 0.0269(11) -0.0535(16) -0.0015(11) 0.0117(13)
C32 0.0750(18) 0.0756(17) 0.0241(11) -0.0432(15) -0.0077(11) 0.0115(11)
C33 0.0558(13) 0.0506(13) 0.0231(9) -0.0228(11) -0.0085(9) 0.0097(9)
C34 0.0227(9) 0.0278(9) 0.0231(8) -0.0003(7) -0.0023(7) 0.0006(7)
C35 0.0266(10) 0.0352(10) 0.0395(11) -0.0029(8) 0.0058(8) -0.0015(8)
C36 0.0313(11) 0.0396(12) 0.0517(12) -0.0095(9) 0.0025(9) 0.0079(10)
C37 0.0468(13) 0.0277(10) 0.0486(12) -0.0076(9) -0.0069(10) -0.0009(9)
C38 0.0498(13) 0.0300(10) 0.0338(10) 0.0017(9) -0.0024(9) -0.0047(8)
C39 0.0324(10) 0.0298(9) 0.0247(9) 0.0008(8) -0.0001(7) -0.0001(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C27 S1 C26 . . 95.84(8) ?
C16 O1 C23 . . 98.48(12) ?
C2 C1 H1 . . 114.5 ?
C2 C1 C14 . . 117.89(14) ?
C2 C1 C15 . . 124.25(14) ?
C14 C1 H1 . . 114.5 ?
C14 C1 C15 . . 59.93(11) ?
C15 C1 H1 . . 114.5 ?
C3 C2 C1 . . 118.49(15) ?
C3 C2 C7 . . 119.86(16) ?
C7 C2 C1 . . 121.65(16) ?
C2 C3 H3 . . 119.2 ?
C4 C3 C2 . . 121.62(17) ?
C4 C3 H3 . . 119.2 ?
C3 C4 H4 . . 120.6 ?
C3 C4 C5 . . 118.83(19) ?
C5 C4 H4 . . 120.6 ?
C4 C5 H5 . . 119.9 ?
C6 C5 C4 . . 120.28(18) ?
C6 C5 H5 . . 119.9 ?
C5 C6 H6 . . 119.1 ?
C5 C6 C7 . . 121.81(18) ?
C7 C6 H6 . . 119.1 ?
C2 C7 C8 . . 120.13(16) ?
C6 C7 C2 . . 117.44(17) ?
C6 C7 C8 . . 122.23(16) ?
C9 C8 C7 . . 121.69(17) ?
C9 C8 C13 . . 117.75(18) ?
C13 C8 C7 . . 120.32(15) ?
C8 C9 H9 . . 119.1 ?
C10 C9 C8 . . 121.7(2) ?
C10 C9 H9 . . 119.1 ?
C9 C10 H10 . . 119.8 ?
C9 C10 C11 . . 120.3(2) ?
C11 C10 H10 . . 119.8 ?
C10 C11 H11 . . 120.4 ?
C10 C11 C12 . . 119.2(2) ?
C12 C11 H11 . . 120.4 ?
C11 C12 H12 . . 119.4 ?
C11 C12 C13 . . 121.1(2) ?
C13 C12 H12 . . 119.4 ?
C8 C13 C14 . . 121.69(16) ?
C12 C13 C8 . . 119.78(17) ?
C12 C13 C14 . . 118.43(17) ?
C1 C14 H14 . . 113.6 ?
C1 C14 C15 . . 60.32(11) ?
C13 C14 C1 . . 117.45(15) ?
C13 C14 H14 . . 113.6 ?
C13 C14 C15 . . 127.23(15) ?
C15 C14 H14 . . 113.6 ?
C1 C15 C16 . . 115.97(13) ?
C1 C15 C24 . . 128.04(14) ?
C14 C15 C1 . . 59.75(11) ?
C14 C15 C16 . . 114.74(14) ?
C14 C15 C24 . . 130.69(14) ?
C24 C15 C16 . . 103.40(13) ?
O1 C16 C15 . . 100.69(12) ?
O1 C16 C17 . . 101.03(13) ?
O1 C16 C28 . . 110.07(14) ?
C17 C16 C15 . . 105.41(13) ?
C28 C16 C15 . . 115.96(14) ?
C28 C16 C17 . . 120.88(15) ?
C18 C17 C16 . . 135.31(18) ?
C18 C17 C22 . . 120.09(18) ?
C22 C17 C16 . . 104.55(15) ?
C17 C18 H18 . . 120.8 ?
C17 C18 C19 . . 118.5(2) ?
C19 C18 H18 . . 120.8 ?
C18 C19 H19 . . 119.3 ?
C20 C19 C18 . . 121.4(2) ?
C20 C19 H19 . . 119.3 ?
C19 C20 H20 . . 119.8 ?
C19 C20 C21 . . 120.4(2) ?
C21 C20 H20 . . 119.8 ?
C20 C21 H21 . . 120.8 ?
C22 C21 C20 . . 118.35(19) ?
C22 C21 H21 . . 120.8 ?
C17 C22 C23 . . 105.72(15) ?
C21 C22 C17 . . 121.18(17) ?
C21 C22 C23 . . 133.08(17) ?
O1 C23 C22 . . 100.71(13) ?
O1 C23 C24 . . 100.10(12) ?
O1 C23 C34 . . 110.06(13) ?
C22 C23 C24 . . 108.03(13) ?
C34 C23 C22 . . 117.18(14) ?
C34 C23 C24 . . 118.02(13) ?
C15 C24 C23 . . 99.36(12) ?
C25 C24 C15 . . 113.10(13) ?
C25 C24 C23 . . 109.05(13) ?
C27 C24 C15 . . 115.01(14) ?
C27 C24 C23 . . 112.38(13) ?
C27 C24 C25 . . 107.73(13) ?
C24 C25 H25A . . 109.7 ?
C24 C25 H25B . . 109.7 ?
H25A C25 H25B . . 108.2 ?
C26 C25 C24 . . 109.72(14) ?
C26 C25 H25A . . 109.7 ?
C26 C25 H25B . . 109.7 ?
S1 C26 H26A . . 110.6 ?
S1 C26 H26B . . 110.6 ?
C25 C26 S1 . . 105.53(13) ?
C25 C26 H26A . . 110.6 ?
C25 C26 H26B . . 110.6 ?
H26A C26 H26B . . 108.8 ?
S1 C27 H27A . . 109.9 ?
S1 C27 H27B . . 109.9 ?
C24 C27 S1 . . 109.01(12) ?
C24 C27 H27A . . 109.9 ?
C24 C27 H27B . . 109.9 ?
H27A C27 H27B . . 108.3 ?
C29 C28 C16 . . 119.05(18) ?
C29 C28 C33 . . 118.78(19) ?
C33 C28 C16 . . 121.88(19) ?
C28 C29 H29 . . 120.1 ?
C28 C29 C30 . . 119.8(2) ?
C30 C29 H29 . . 120.1 ?
C29 C30 H30 . . 120.0 ?
C31 C30 C29 . . 119.9(3) ?
C31 C30 H30 . . 120.0 ?
C30 C31 H31 . . 119.8 ?
C32 C31 C30 . . 120.4(2) ?
C32 C31 H31 . . 119.8 ?
C31 C32 H32 . . 119.9 ?
C31 C32 C33 . . 120.2(2) ?
C33 C32 H32 . . 119.9 ?
C28 C33 H33 . . 119.6 ?
C32 C33 C28 . . 120.8(2) ?
C32 C33 H33 . . 119.6 ?
C35 C34 C23 . . 121.14(16) ?
C39 C34 C23 . . 120.17(15) ?
C39 C34 C35 . . 118.68(17) ?
C34 C35 H35 . . 119.8 ?
C36 C35 C34 . . 120.43(18) ?
C36 C35 H35 . . 119.8 ?
C35 C36 H36 . . 119.9 ?
C37 C36 C35 . . 120.22(19) ?
C37 C36 H36 . . 119.9 ?
C36 C37 H37 . . 120.2 ?
C38 C37 C36 . . 119.67(19) ?
C38 C37 H37 . . 120.2 ?
C37 C38 H38 . . 119.8 ?
C37 C38 C39 . . 120.47(19) ?
C39 C38 H38 . . 119.8 ?
C34 C39 H39 . . 119.7 ?
C38 C39 C34 . . 120.51(18) ?
C38 C39 H39 . . 119.7 ?
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 C26 . 1.799(2) ?
S1 C27 . 1.7968(18) ?
O1 C16 . 1.443(2) ?
O1 C23 . 1.4451(19) ?
C1 H1 . 1.0000 ?
C1 C2 . 1.481(2) ?
C1 C14 . 1.516(2) ?
C1 C15 . 1.525(2) ?
C2 C3 . 1.389(3) ?
C2 C7 . 1.407(2) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.383(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.387(3) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.375(3) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.405(3) ?
C7 C8 . 1.477(3) ?
C8 C9 . 1.403(3) ?
C8 C13 . 1.406(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.374(3) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.380(3) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.387(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.392(3) ?
C13 C14 . 1.486(2) ?
C14 H14 . 1.0000 ?
C14 C15 . 1.518(2) ?
C15 C16 . 1.574(2) ?
C15 C24 . 1.558(2) ?
C16 C17 . 1.526(3) ?
C16 C28 . 1.502(2) ?
C17 C18 . 1.385(3) ?
C17 C22 . 1.392(3) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.390(3) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.375(3) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.390(3) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.386(3) ?
C22 C23 . 1.520(2) ?
C23 C24 . 1.607(2) ?
C23 C34 . 1.503(2) ?
C24 C25 . 1.544(2) ?
C24 C27 . 1.542(2) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C26 . 1.520(2) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.388(3) ?
C28 C33 . 1.398(3) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.400(3) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.385(4) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.363(4) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.379(3) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.396(3) ?
C34 C39 . 1.390(2) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.389(3) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.382(3) ?
C37 H37 . 0.9500 ?
C37 C38 . 1.379(3) ?
C38 H38 . 0.9500 ?
C38 C39 . 1.387(3) ?
C39 H39 . 0.9500 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C16 C17 C18 . . . . 150.6(2) ?
O1 C16 C17 C22 . . . . -32.00(15) ?
O1 C16 C28 C29 . . . . 25.1(2) ?
O1 C16 C28 C33 . . . . -161.04(16) ?
O1 C23 C24 C15 . . . . -37.87(14) ?
O1 C23 C24 C25 . . . . 80.66(15) ?
O1 C23 C24 C27 . . . . -159.96(13) ?
O1 C23 C34 C35 . . . . 173.15(15) ?
O1 C23 C34 C39 . . . . -8.2(2) ?
C1 C2 C3 C4 . . . . 177.54(17) ?
C1 C2 C7 C6 . . . . -175.70(16) ?
C1 C2 C7 C8 . . . . 9.3(3) ?
C1 C14 C15 C16 . . . . 106.82(15) ?
C1 C14 C15 C24 . . . . -116.06(19) ?
C1 C15 C16 O1 . . . . -113.93(15) ?
C1 C15 C16 C17 . . . . 141.36(15) ?
C1 C15 C16 C28 . . . . 4.8(2) ?
C1 C15 C24 C23 . . . . 143.16(16) ?
C1 C15 C24 C25 . . . . 27.7(2) ?
C1 C15 C24 C27 . . . . -96.66(19) ?
C2 C1 C14 C13 . . . . -3.8(2) ?
C2 C1 C14 C15 . . . . 115.42(16) ?
C2 C1 C15 C14 . . . . -105.06(18) ?
C2 C1 C15 C16 . . . . 150.18(16) ?
C2 C1 C15 C24 . . . . 15.1(3) ?
C2 C3 C4 C5 . . . . -0.6(3) ?
C2 C7 C8 C9 . . . . 169.39(19) ?
C2 C7 C8 C13 . . . . -4.8(3) ?
C3 C2 C7 C6 . . . . 4.5(3) ?
C3 C2 C7 C8 . . . . -170.51(16) ?
C3 C4 C5 C6 . . . . 1.8(3) ?
C4 C5 C6 C7 . . . . 0.2(3) ?
C5 C6 C7 C2 . . . . -3.3(3) ?
C5 C6 C7 C8 . . . . 171.56(18) ?
C6 C7 C8 C9 . . . . -5.4(3) ?
C6 C7 C8 C13 . . . . -179.58(17) ?
C7 C2 C3 C4 . . . . -2.7(3) ?
C7 C8 C9 C10 . . . . -173.1(2) ?
C7 C8 C13 C12 . . . . 172.01(17) ?
C7 C8 C13 C14 . . . . -4.2(3) ?
C8 C9 C10 C11 . . . . 0.4(4) ?
C8 C13 C14 C1 . . . . 8.3(2) ?
C8 C13 C14 C15 . . . . -63.9(2) ?
C9 C8 C13 C12 . . . . -2.4(3) ?
C9 C8 C13 C14 . . . . -178.58(18) ?
C9 C10 C11 C12 . . . . -0.9(4) ?
C10 C11 C12 C13 . . . . -0.3(3) ?
C11 C12 C13 C8 . . . . 2.0(3) ?
C11 C12 C13 C14 . . . . 178.27(19) ?
C12 C13 C14 C1 . . . . -167.93(16) ?
C12 C13 C14 C15 . . . . 119.9(2) ?
C13 C8 C9 C10 . . . . 1.3(3) ?
C13 C14 C15 C1 . . . . 103.49(19) ?
C13 C14 C15 C16 . . . . -149.69(17) ?
C13 C14 C15 C24 . . . . -12.6(3) ?
C14 C1 C2 C3 . . . . 174.99(15) ?
C14 C1 C2 C7 . . . . -4.8(2) ?
C14 C1 C15 C16 . . . . -104.76(16) ?
C14 C1 C15 C24 . . . . 120.13(18) ?
C14 C15 C16 O1 . . . . 179.19(13) ?
C14 C15 C16 C17 . . . . 74.48(17) ?
C14 C15 C16 C28 . . . . -62.1(2) ?
C14 C15 C24 C23 . . . . -136.68(17) ?
C14 C15 C24 C25 . . . . 107.85(19) ?
C14 C15 C24 C27 . . . . -16.5(2) ?
C15 C1 C2 C3 . . . . -114.01(19) ?
C15 C1 C2 C7 . . . . 66.2(2) ?
C15 C1 C14 C13 . . . . -119.26(17) ?
C15 C16 C17 C18 . . . . -105.0(2) ?
C15 C16 C17 C22 . . . . 72.46(16) ?
C15 C16 C28 C29 . . . . -88.3(2) ?
C15 C16 C28 C33 . . . . 85.5(2) ?
C15 C24 C25 C26 . . . . -162.68(14) ?
C15 C24 C27 S1 . . . . 143.94(12) ?
C16 O1 C23 C22 . . . . -50.74(14) ?
C16 O1 C23 C24 . . . . 59.98(13) ?
C16 O1 C23 C34 . . . . -175.06(13) ?
C16 C15 C24 C23 . . . . 3.87(15) ?
C16 C15 C24 C25 . . . . -111.59(15) ?
C16 C15 C24 C27 . . . . 124.06(15) ?
C16 C17 C18 C19 . . . . 177.38(19) ?
C16 C17 C22 C21 . . . . -178.63(16) ?
C16 C17 C22 C23 . . . . 0.32(17) ?
C16 C28 C29 C30 . . . . 173.38(17) ?
C16 C28 C33 C32 . . . . -173.09(17) ?
C17 C16 C28 C29 . . . . 142.26(17) ?
C17 C16 C28 C33 . . . . -43.9(2) ?
C17 C18 C19 C20 . . . . 0.1(3) ?
C17 C22 C23 O1 . . . . 31.36(16) ?
C17 C22 C23 C24 . . . . -73.07(16) ?
C17 C22 C23 C34 . . . . 150.67(14) ?
C18 C17 C22 C21 . . . . -0.7(3) ?
C18 C17 C22 C23 . . . . 178.22(15) ?
C18 C19 C20 C21 . . . . 0.0(3) ?
C19 C20 C21 C22 . . . . -0.4(3) ?
C20 C21 C22 C17 . . . . 0.8(3) ?
C20 C21 C22 C23 . . . . -177.82(18) ?
C21 C22 C23 O1 . . . . -149.87(18) ?
C21 C22 C23 C24 . . . . 105.7(2) ?
C21 C22 C23 C34 . . . . -30.6(3) ?
C22 C17 C18 C19 . . . . 0.3(3) ?
C22 C23 C24 C15 . . . . 66.99(15) ?
C22 C23 C24 C25 . . . . -174.48(13) ?
C22 C23 C24 C27 . . . . -55.10(17) ?
C22 C23 C34 C35 . . . . 59.0(2) ?
C22 C23 C34 C39 . . . . -122.44(17) ?
C23 O1 C16 C15 . . . . -57.04(14) ?
C23 O1 C16 C17 . . . . 51.15(14) ?
C23 O1 C16 C28 . . . . -179.94(13) ?
C23 C24 C25 C26 . . . . 87.78(16) ?
C23 C24 C27 S1 . . . . -103.34(14) ?
C23 C34 C35 C36 . . . . 177.19(17) ?
C23 C34 C39 C38 . . . . -178.31(16) ?
C24 C15 C16 O1 . . . . 31.22(15) ?
C24 C15 C16 C17 . . . . -73.49(15) ?
C24 C15 C16 C28 . . . . 149.93(15) ?
C24 C23 C34 C35 . . . . -72.9(2) ?
C24 C23 C34 C39 . . . . 105.69(18) ?
C24 C25 C26 S1 . . . . 36.09(17) ?
C25 C24 C27 S1 . . . . 16.81(16) ?
C26 S1 C27 C24 . . . . 3.34(14) ?
C27 S1 C26 C25 . . . . -22.57(14) ?
C27 C24 C25 C26 . . . . -34.44(18) ?
C28 C16 C17 C18 . . . . 29.0(3) ?
C28 C16 C17 C22 . . . . -153.60(15) ?
C28 C29 C30 C31 . . . . -0.3(3) ?
C29 C28 C33 C32 . . . . 0.7(3) ?
C29 C30 C31 C32 . . . . 1.2(3) ?
C30 C31 C32 C33 . . . . -1.1(3) ?
C31 C32 C33 C28 . . . . 0.1(3) ?
C33 C28 C29 C30 . . . . -0.6(3) ?
C34 C23 C24 C15 . . . . -157.17(14) ?
C34 C23 C24 C25 . . . . -38.64(19) ?
C34 C23 C24 C27 . . . . 80.74(18) ?
C34 C35 C36 C37 . . . . 1.4(3) ?
C35 C34 C39 C38 . . . . 0.3(3) ?
C35 C36 C37 C38 . . . . -0.3(3) ?
C36 C37 C38 C39 . . . . -0.8(3) ?
C37 C38 C39 C34 . . . . 0.8(3) ?
C39 C34 C35 C36 . . . . -1.4(3) ?