#------------------------------------------------------------------------------
#$Date: 2024-04-05 04:56:12 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023078.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_2023078
loop_
_publ_author_name
'Naghiyev, Farid N.'
'Khrustalev, Victor N.'
'Akkurt, Mehmet'
'Asadov, Khammed A.'
'Bhattarai, Ajaya'
'Khalilov, Ali N.'
'Mamedov, \.Ibrahim G.'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of dimethyl
4′-bromo-3-oxo-5-(thiophen-2-yl)-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2,4-dicarboxylate
;
_journal_coeditor_code NX2007
_journal_issue 5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024002858
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C20 H17 Br O5 S'
_chemical_formula_moiety 'C20 H17 Br O5 S'
_chemical_formula_sum 'C20 H17 Br O5 S'
_chemical_formula_weight 449.30
_chemical_name_systematic
;Dimethyl
4'-bromo-3-oxo-5-(thiophen-2-yl)-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2,4-dicarboxylate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 105.135(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.4670(2)
_cell_length_b 8.4852(2)
_cell_length_c 20.4823(4)
_cell_measurement_reflns_used 16653
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 34.9180
_cell_measurement_theta_min 2.4180
_cell_volume 1923.80(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0307
_diffrn_reflns_av_unetI/netI 0.0267
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 30
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_number 36460
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 32.499
_diffrn_reflns_theta_min 2.377
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 2.274
_exptl_absorpt_correction_T_max 0.749
_exptl_absorpt_correction_T_min 0.705
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.551
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 912
_exptl_crystal_size_max 0.172
_exptl_crystal_size_mid 0.154
_exptl_crystal_size_min 0.127
_refine_diff_density_max 0.667
_refine_diff_density_min -0.973
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.023
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 281
_refine_ls_number_reflns 6958
_refine_ls_number_restraints 41
_refine_ls_restrained_S_all 1.027
_refine_ls_R_factor_all 0.0441
_refine_ls_R_factor_gt 0.0335
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+1.2510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0827
_refine_ls_wR_factor_ref 0.0863
_reflns_number_gt 5872
_reflns_number_total 6958
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file nx2007.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023078
_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 0.696
_shelx_estimated_absorpt_t_max 0.761
_shelx_hkl_file
;
0 0 3 0.08 0.26
0 0 -3 0.36 0.25
0 0 -4 4216.82 130.55
0 0 4 4202.87 130.56
0 0 5 0.23 0.45
0 0 -5 0.66 0.47
0 0 -6 950.80 30.04
0 0 6 972.14 30.06
0 0 7 0.21 0.60
0 0 -7 -0.26 0.59
0 0 -8 366.59 11.99
0 0 8 384.74 12.04
0 0 -9 0.83 0.84
0 0 9 0.36 0.79
0 0 -10 880.87 26.67
0 0 -10 806.58 26.71
0 0 10 854.77 26.77
0 0 -11 -0.35 1.01
0 0 -11 0.04 0.78
0 0 -12 346.11 11.20
0 0 -13 1.16 1.23
0 0 -13 0.61 0.97
0 0 13 -0.44 1.25
0 0 -14 7.68 1.51
0 0 -14 5.74 1.16
0 0 14 8.19 1.46
0 0 -15 1.28 1.59
0 0 -15 -0.59 1.10
0 0 15 -1.56 1.52
0 0 -16 326.05 11.63
0 0 -16 348.40 11.31
0 0 16 350.95 11.64
0 0 -17 2.87 1.89
0 0 17 0.40 1.66
0 0 -17 -0.20 1.37
0 0 -18 2118.75 66.24
0 0 18 2157.13 66.20
0 0 -18 2056.20 65.81
0 0 -19 5.19 2.20
0 0 19 3.05 2.19
0 0 -19 0.76 1.59
0 0 -20 185.11 7.30
0 0 20 190.10 7.26
0 0 -20 185.10 6.72
0 0 -21 2.17 2.51
0 0 21 -1.26 2.45
0 0 -21 0.99 1.86
0 0 -22 524.58 17.88
0 0 -22 521.59 17.25
0 0 22 536.83 17.78
0 0 -23 -0.45 2.87
0 0 -23 1.87 2.06
0 0 23 1.12 2.89
0 0 -24 2.59 2.22
0 0 24 4.40 3.07
0 0 -24 3.02 3.11
0 0 -25 1.04 2.31
0 0 25 -1.53 3.13
0 0 -25 -2.32 3.25
0 0 -26 84.55 4.07
0 0 -26 77.01 5.10
0 0 26 79.05 4.89
0 0 -27 -0.19 2.47
0 0 -27 -1.62 3.58
0 0 27 2.00 3.55
0 0 -28 50.11 4.75
0 0 28 59.37 4.72
0 0 29 6.42 3.86
0 0 -29 4.61 3.72
0 0 30 33.58 4.49
0 0 -30 29.32 4.60
0 1 0 0.47 0.22
0 -1 -1 2.71 0.22
0 1 1 4.18 0.31
0 -1 -1 3.22 0.25
0 1 -1 3.50 0.32
0 1 2 104.67 3.39
0 -1 2 102.27 3.32
0 -1 -2 106.09 3.32
0 -1 -2 105.94 3.32
0 1 -2 97.88 3.40
0 -1 -3 95.57 3.03
0 -1 3 91.39 3.09
0 -1 -3 91.50 3.04
0 -1 3 91.63 3.04
0 -1 -3 94.07 3.07
0 -1 4 827.38 26.23
0 -1 4 826.28 26.26
0 -1 -4 861.33 26.25
0 -1 -4 848.05 26.25
0 -1 -5 3.62 0.54
0 -1 -5 2.60 0.46
0 -1 5 4.55 0.54
0 -1 -6 253.80 7.87
0 -1 -6 247.34 7.88
0 -1 6 230.80 7.84
0 -1 -7 1813.53 56.89
0 -1 -7 1832.69 56.94
0 -1 7 1839.96 56.90
0 1 -7 1819.66 56.92
0 -1 -8 311.10 9.81
0 -1 8 294.35 9.84
0 -1 -8 315.22 9.87
0 -1 8 297.76 9.81
0 1 -8 301.25 9.82
0 -1 -9 125.09 4.39
0 -1 -9 127.28 4.44
0 -1 9 127.34 4.42
0 1 -9 126.56 4.40
0 1 -10 129.32 4.61
0 -1 -10 136.21 4.69
0 -1 -10 130.82 4.60
0 1 -11 298.88 8.98
0 -1 -11 271.42 8.90
0 1 -12 143.40 3.61
0 -1 -12 143.62 3.77
0 -1 -12 144.79 3.59
0 -1 13 1.02 1.15
0 1 13 1.80 1.27
0 -1 -13 0.52 1.22
0 1 -13 -0.43 1.13
0 -1 -13 2.17 1.23
0 1 -14 501.50 15.93
0 -1 14 492.46 16.06
0 -1 -14 486.84 15.89
0 1 14 489.21 16.07
0 -1 -14 488.26 16.09
0 1 -15 20.91 1.74
0 1 15 16.63 1.86
0 -1 15 18.92 1.83
0 -1 -15 18.78 1.44
0 -1 -15 16.48 1.85
0 1 -16 61.15 2.96
0 1 16 67.69 3.29
0 -1 -16 65.35 2.76
0 -1 -16 69.30 3.31
0 -1 16 61.59 3.14
0 -1 17 2.78 1.77
0 1 17 0.30 1.82
0 1 -17 3.23 1.50
0 -1 -17 1.35 1.32
0 -1 -17 -0.63 1.83
0 1 -18 407.60 13.24
0 1 18 408.96 13.50
0 -1 -18 391.46 13.00
0 -1 -18 388.19 13.52
0 -1 18 395.77 13.46
0 1 19 4.92 2.16
0 -1 19 6.91 2.18
0 1 -19 11.68 1.92
0 -1 -19 5.05 1.50
0 -1 -19 6.63 2.16
0 1 -20 65.51 3.34
0 -1 -20 61.92 3.06
0 -1 -20 64.52 3.69
0 1 20 68.31 3.72
0 -1 20 65.17 3.77
0 -1 21 0.51 2.50
0 1 21 -0.64 2.46
0 -1 -21 0.79 1.69
0 1 -21 -2.01 1.98
0 -1 -21 0.95 2.51
0 1 22 20.58 2.99
0 -1 22 19.79 2.91
0 1 -22 19.28 2.42
0 -1 -22 17.28 2.95
0 -1 -22 19.67 2.11
0 -1 23 115.97 5.31
0 1 23 102.22 5.29
0 -1 -23 98.35 5.28
0 -1 -23 98.11 4.32
0 1 -23 115.05 4.82
0 -1 24 115.47 5.73
0 1 24 118.65 5.65
0 -1 -24 111.20 5.74
0 1 -24 121.05 5.20
0 -1 -24 117.21 4.76
0 1 25 81.85 4.80
0 -1 25 86.26 4.87
0 -1 -25 63.14 4.65
0 1 -25 77.51 4.11
0 -1 -25 71.02 3.59
0 -1 26 21.46 3.51
0 1 26 14.15 3.61
0 -1 -26 17.71 2.42
0 1 -26 19.53 2.90
0 -1 -26 16.20 3.66
0 -1 27 2.96 3.52
0 1 27 -1.35 3.54
0 1 -27 7.95 2.79
0 -1 -27 0.36 3.46
0 1 28 49.72 4.51
0 -1 28 48.14 4.56
0 1 -28 43.13 3.56
0 -1 -28 49.10 4.56
0 -1 -29 -0.77 3.95
0 1 29 10.25 3.84
0 -1 29 10.59 3.70
0 -1 -30 6.92 3.90
0 -1 30 2.55 4.01
0 2 0 1308.74 40.99
0 -2 0 1317.33 40.87
0 -2 -1 2059.23 62.79
0 2 1 1978.53 62.91
0 -2 -1 2053.69 62.83
0 2 1 1988.50 62.78
0 -2 -2 3291.91 100.83
0 2 -2 3362.95 100.93
0 -2 -2 3206.25 100.69
0 2 -2 3260.35 100.69
0 2 2 3188.70 100.89
0 -2 -2 3225.38 100.76
0 2 2 3268.78 100.76
0 -2 -3 134.71 4.44
0 2 3 134.37 4.43
0 2 -3 141.79 4.62
0 -2 3 137.27 4.53
0 -2 3 141.08 4.40
0 -2 -3 133.21 4.40
0 2 -3 138.85 4.41
0 2 3 135.60 4.58
0 2 4 414.30 13.35
0 -2 4 414.99 13.34
0 2 4 420.74 13.22
0 -2 -4 430.89 13.23
0 -2 4 421.46 13.21
0 2 4 421.52 13.22
0 -2 4 412.33 13.31
0 -2 -4 421.70 13.22
0 2 -4 415.97 13.22
0 -2 5 2489.37 76.82
0 2 5 2472.54 76.73
0 -2 -5 2507.50 76.73
0 -2 -5 2468.96 76.81
0 -2 5 2478.35 76.85
0 -2 -5 2445.67 76.76
0 2 -5 2461.67 76.76
0 2 5 2505.16 76.86
0 -2 5 2456.22 76.74
0 2 5 2431.00 76.74
0 -2 -6 6.40 0.73
0 -2 6 4.90 0.75
0 -2 6 5.00 0.70
0 2 -6 3.68 0.62
0 -2 -6 8.36 0.66
0 2 6 7.21 0.66
0 -2 6 3.94 0.67
0 2 6 8.53 0.72
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0 -2 7 767.65 23.81
0 -2 7 759.07 23.87
0 -2 7 785.33 23.89
0 -2 -7 732.58 23.83
0 2 -7 772.95 23.85
0 2 7 742.65 23.77
0 -2 -7 742.42 23.83
0 -2 -8 47.88 2.01
0 2 8 52.28 1.95
0 2 -8 43.70 1.96
0 -2 -8 54.32 2.04
0 2 -8 43.95 2.03
0 -2 8 45.17 1.98
0 -2 8 43.55 2.01
0 2 9 117.68 3.98
0 -2 -9 122.90 4.10
0 2 -9 127.14 4.13
0 2 -9 121.07 4.18
0 -2 -9 113.53 4.08
0 -2 -10 26.18 1.35
0 2 -10 20.88 1.28
0 -2 -10 22.48 1.34
0 2 10 25.75 1.24
0 -2 -11 40.31 2.09
0 2 -11 47.38 2.23
0 -2 11 50.99 2.24
0 -2 -11 42.72 2.12
0 2 11 45.13 2.06
0 2 -12 105.48 4.05
0 -2 -12 110.59 4.07
0 2 -12 98.04 4.02
0 -2 -12 105.95 3.95
0 -2 12 103.92 4.02
0 -2 -13 76.97 3.29
0 2 -13 82.10 3.31
0 2 -13 75.07 3.25
0 -2 13 79.01 3.32
0 -2 -13 73.76 3.15
0 2 13 75.84 3.07
0 2 -14 31.78 2.16
0 -2 -14 34.60 2.15
0 2 -14 27.12 2.04
0 -2 14 31.05 2.10
0 -2 -14 35.56 2.07
0 2 14 34.80 1.96
0 -2 -15 15.00 1.86
0 2 -15 12.49 1.87
0 2 -15 11.33 1.72
0 2 15 13.18 1.60
0 -2 15 12.85 1.74
0 -2 -16 177.63 6.66
0 2 -16 180.88 6.68
0 2 -16 171.21 6.52
0 -2 16 175.79 6.61
0 2 16 185.42 6.41
0 -2 -17 542.06 18.46
0 2 -17 567.73 18.50
0 2 -17 565.42 18.35
0 -2 17 567.46 18.44
0 -2 18 60.59 3.39
0 2 -18 54.75 3.15
0 -2 -18 62.42 2.69
0 2 -18 56.55 3.31
0 -2 -18 62.87 3.45
0 -2 19 -0.11 2.22
0 2 -19 2.19 2.17
0 -2 -19 3.01 2.23
0 -2 -19 0.47 1.41
0 2 -19 0.71 1.92
0 -2 20 64.50 3.91
0 2 -20 69.33 3.94
0 -2 -20 79.31 4.09
0 -2 -20 74.49 3.16
0 2 -20 68.94 3.72
0 -2 21 167.59 6.69
0 -2 -21 163.33 5.91
0 2 -21 158.68 6.73
0 -2 -21 158.19 6.72
0 2 -21 177.68 6.57
0 -2 22 35.04 3.48
0 2 -22 42.34 3.61
0 -2 -22 47.45 3.58
0 2 -22 42.08 3.15
0 -2 -22 42.05 2.52
0 -2 23 223.35 8.64
0 2 -23 238.60 8.35
0 -2 -23 228.36 8.71
0 2 -23 233.60 8.80
0 -2 24 4.16 3.22
0 2 -24 0.24 2.64
0 -2 -24 3.12 1.84
0 2 -24 4.29 3.07
0 -2 -24 2.05 3.09
0 2 -25 207.46 8.39
0 -2 -25 196.83 8.36
0 -2 -25 193.16 7.09
0 2 -25 213.47 7.91
0 -2 25 200.71 8.25
0 -2 -26 1.89 3.30
0 2 -26 2.07 3.27
0 2 -26 3.93 2.86
0 -2 -26 7.71 2.07
0 -2 26 -0.96 3.39
0 2 -27 84.49 5.61
0 -2 -27 98.40 5.71
0 -2 27 98.59 5.61
0 2 -27 100.02 5.01
0 -2 28 5.80 3.81
0 2 -28 -1.54 3.05
0 2 -28 1.49 3.99
0 -2 -28 3.88 3.85
0 -2 29 16.47 4.07
0 2 -29 17.31 3.44
0 -2 -29 24.50 4.10
0 2 -29 16.14 3.98
0 -2 30 -4.68 4.28
0 -2 -30 3.93 4.22
0 2 -30 1.18 4.20
0 3 0 0.51 0.61
0 -3 0 0.30 0.44
0 -3 -1 432.46 13.49
0 -3 -1 421.44 13.54
0 3 1 425.96 13.69
0 3 2 348.09 11.01
0 -3 -2 356.95 11.18
0 3 2 351.39 11.16
0 -3 -2 362.68 11.27
0 3 -2 354.19 11.01
0 -3 -2 348.75 11.01
0 3 2 365.27 11.40
0 3 3 1218.40 37.31
0 3 3 1203.02 37.07
0 -3 -3 1184.71 37.08
0 3 -3 1155.66 37.33
0 -3 -3 1200.85 36.98
0 3 -3 1170.75 36.98
0 3 3 1200.78 37.16
0 -3 -3 1181.52 37.18
0 -3 4 178.93 6.21
0 3 4 191.81 6.19
0 3 4 185.85 6.08
0 3 -4 187.11 6.33
0 -3 -4 187.20 6.08
0 3 -4 186.46 6.02
0 -3 -4 189.79 6.02
0 3 4 188.11 6.30
0 -3 5 130.35 4.74
0 3 5 150.06 4.76
0 3 5 142.15 4.62
0 -3 -5 146.95 4.60
0 3 -5 132.33 4.58
0 3 5 139.26 4.84
0 -3 -5 138.99 4.62
0 -3 5 129.78 4.77
0 -3 -6 24.13 1.17
0 3 6 20.92 1.16
0 3 6 22.03 1.30
0 -3 6 27.58 1.42
0 3 6 23.87 1.40
0 3 -6 24.92 1.19
0 -3 -6 22.95 1.15
0 -3 6 23.55 1.31
0 3 7 1509.38 46.54
0 -3 -7 1523.61 46.55
0 -3 -7 1536.66 46.67
0 -3 7 1491.70 46.69
0 3 -7 1381.14 46.67
0 -3 7 1478.41 46.70
0 -3 -7 1541.66 46.59
0 3 -7 1461.93 46.58
0 3 7 1479.70 46.76
0 3 -8 6.99 1.12
0 -3 8 5.65 0.98
0 -3 -8 5.75 1.03
0 3 8 5.37 0.84
0 -3 8 4.88 1.07
0 3 8 5.35 1.04
0 3 -8 6.07 0.89
0 -3 -8 8.82 0.94
0 -3 9 7.56 1.04
0 -3 -9 11.98 1.15
0 3 -9 5.21 1.20
0 3 9 11.98 1.22
0 3 -9 7.97 1.20
0 3 -9 6.88 1.02
0 -3 -9 11.30 1.06
0 3 9 11.97 1.00
0 -3 9 6.08 1.22
0 -3 10 9.59 1.28
0 -3 -10 8.55 1.22
0 3 -10 12.25 1.38
0 3 -10 8.80 1.24
0 3 10 9.09 1.25
0 -3 -10 8.04 1.14
0 3 10 7.97 1.08
0 -3 10 10.29 1.30
0 -3 -11 936.13 27.03
0 3 -11 938.73 27.26
0 3 -11 939.24 27.09
0 -3 -11 917.12 27.06
0 3 11 915.05 26.91
0 -3 11 924.64 27.10
0 3 -12 5.11 1.38
0 3 -12 4.66 1.39
0 -3 -12 4.30 1.26
0 3 -12 2.16 1.16
0 -3 -12 3.30 1.28
0 -3 12 3.03 1.24
0 3 -13 56.52 2.73
0 3 -13 52.93 2.62
0 3 -13 49.43 2.56
0 -3 -13 45.89 2.48
0 -3 13 55.27 2.61
0 -3 -13 47.63 2.45
0 3 13 42.46 2.20
0 -3 -14 -0.67 1.46
0 3 -14 1.37 1.39
0 3 14 2.58 1.34
0 -3 14 0.26 1.46
0 3 -14 1.50 1.67
0 -3 -15 266.39 9.38
0 3 -15 266.44 9.40
0 3 15 276.27 9.16
0 -3 15 266.67 9.39
0 3 -15 278.02 9.51
0 3 -16 70.49 3.48
0 -3 -16 58.57 3.31
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-16 6 9 2.55 3.72
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16 -6 -6 9.90 3.97
16 6 -6 19.27 3.98
-16 -6 6 13.28 3.88
-16 6 6 8.85 3.77
16 -6 -5 5.84 3.97
16 -6 -5 -2.98 3.74
16 6 -5 3.41 3.77
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16 -6 -4 -0.71 3.98
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-16 6 2 0.95 3.82
16 -6 -2 -2.08 3.78
16 6 -2 6.13 3.94
-16 -6 1 12.04 3.93
-16 6 1 2.83 3.77
-16 6 1 -0.54 4.18
16 6 -1 1.85 3.94
16 -6 -1 1.46 3.75
-16 7 11 13.26 3.93
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-16 7 10 12.47 3.91
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-16 7 8 31.61 4.19
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-16 7 4 1.18 3.63
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-17 0 15 -6.80 4.00
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-17 0 13 0.38 4.08
-17 0 12 10.51 3.96
-17 0 11 3.04 4.03
-17 0 10 69.96 5.37
17 0 -9 -1.83 3.74
17 0 -9 1.04 3.10
-17 0 9 3.22 3.78
17 0 -8 0.36 3.77
17 0 -8 4.68 3.11
-17 0 8 7.55 3.91
17 0 -7 6.41 3.90
17 0 -7 -1.25 3.07
-17 0 7 -0.19 3.91
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17 0 -6 150.08 6.59
-17 0 6 156.25 7.50
17 0 -5 0.74 3.78
17 0 -5 -0.48 2.94
-17 0 5 -3.74 3.88
17 0 -4 6.19 3.86
17 0 -4 2.11 2.85
-17 0 4 6.55 3.85
17 0 -3 -3.22 3.90
17 0 -3 3.91 2.91
-17 0 3 -2.99 4.08
17 0 -2 160.68 7.63
-17 0 2 156.79 7.65
17 0 -1 1.36 4.01
-17 0 1 0.19 3.99
17 0 0 1.78 4.11
-17 0 0 12.03 3.90
-17 1 19 28.40 4.10
-17 1 18 13.43 3.67
-17 1 17 1.63 3.48
-17 1 16 28.87 3.70
-17 -1 15 -2.14 4.00
-17 1 15 0.19 4.21
-17 -1 14 4.06 4.05
-17 1 14 0.38 4.04
-17 -1 13 19.44 4.20
-17 1 13 20.11 4.30
-17 -1 12 8.80 4.08
-17 1 12 14.85 4.32
17 -1 -12 15.99 3.65
-17 -1 11 4.94 3.81
-17 1 11 5.48 4.02
17 -1 -11 0.74 3.38
-17 -1 10 4.36 3.94
-17 1 10 5.09 3.94
17 -1 -10 3.51 3.51
17 -1 -9 33.77 3.82
-17 -1 9 23.63 4.27
-17 1 9 21.44 4.42
17 -1 -9 22.92 3.96
17 -1 -8 12.01 3.48
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-17 1 8 11.04 4.19
17 -1 -8 11.20 3.73
17 -1 -7 20.51 3.66
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-17 1 7 21.01 4.40
17 -1 -7 18.78 4.05
17 -1 -6 0.83 3.29
-17 -1 6 3.92 3.86
-17 1 6 -1.49 4.02
17 -1 -6 -2.93 3.87
17 -1 -5 1.36 3.17
-17 -1 5 0.37 3.73
-17 1 5 1.12 4.06
17 -1 -5 0.37 3.73
17 -1 -4 1.35 3.22
-17 1 4 3.54 4.13
17 -1 -4 -5.04 3.69
17 -1 -3 29.18 3.64
-17 -1 3 26.85 4.35
-17 1 3 28.04 4.42
17 -1 -3 29.66 4.41
17 -1 -2 20.85 3.52
-17 -1 2 19.39 4.21
-17 1 2 22.48 4.19
17 -1 -2 28.61 4.41
17 -1 -1 19.61 3.50
-17 -1 1 12.69 3.96
-17 1 1 12.09 4.26
17 -1 -1 11.22 3.84
-17 -1 0 2.25 4.05
-17 1 0 6.55 4.31
17 -1 0 6.92 3.46
-17 2 20 0.64 3.94
-17 2 19 12.06 3.93
-17 2 18 8.47 3.86
-17 2 17 14.08 3.74
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17 -2 -14 14.67 4.05
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17 -2 -13 9.85 3.91
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-17 2 13 7.79 4.27
17 -2 -12 4.56 3.70
-17 -2 12 3.42 3.94
-17 2 12 7.54 3.95
17 -2 -11 9.15 3.70
-17 -2 11 13.25 4.04
-17 2 11 15.94 4.14
17 -2 -10 12.88 3.79
-17 -2 10 21.14 4.22
-17 2 10 12.90 4.24
17 -2 -9 15.22 3.80
-17 -2 9 19.00 4.29
-17 2 9 9.15 3.97
17 -2 -9 22.33 4.11
17 2 -9 16.79 4.11
17 -2 -8 11.85 3.69
-17 -2 8 8.05 4.07
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17 -2 -8 6.84 3.95
17 2 -8 10.56 4.07
17 -2 -7 32.04 4.02
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-17 2 7 30.44 4.26
17 -2 -7 24.15 4.20
17 2 -7 33.90 4.43
17 -2 -6 30.34 4.02
-17 -2 6 27.48 4.38
-17 2 6 30.58 4.18
17 -2 -6 31.66 4.36
17 2 -6 32.18 4.38
17 -2 -5 21.24 3.82
-17 -2 5 13.92 4.14
-17 2 5 16.59 3.92
17 -2 -5 14.15 3.76
17 2 -5 15.03 3.90
17 -2 -4 9.02 3.71
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17 2 -4 3.36 3.97
17 -2 -4 5.73 3.88
17 -2 -3 29.09 3.96
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17 2 -3 31.89 4.31
17 -2 -3 30.48 4.33
17 -2 -2 2.36 3.60
-17 -2 2 8.15 3.86
-17 2 2 10.31 4.19
17 2 -2 6.31 4.21
17 -2 -2 7.40 3.98
17 -2 -1 25.62 4.02
-17 -2 1 26.51 4.47
-17 2 1 14.41 4.16
17 2 -1 30.67 4.62
17 -2 -1 17.80 4.41
17 -2 0 -1.30 3.49
17 -2 1 3.59 3.51
17 -2 2 7.41 3.49
17 -2 3 8.92 3.71
-17 3 19 45.85 4.70
-17 3 18 -1.55 3.94
-17 3 17 40.58 4.30
-17 3 16 5.47 3.64
17 -3 -15 -0.36 4.01
-17 3 14 15.29 4.28
17 -3 -14 11.33 3.92
-17 -3 13 8.49 4.10
-17 3 13 -1.31 3.89
17 -3 -13 6.45 3.97
-17 -3 12 5.81 4.15
-17 3 12 1.49 4.05
17 -3 -12 5.37 3.77
-17 -3 11 -1.87 3.95
-17 3 11 2.60 3.95
17 -3 -11 -3.44 3.84
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-17 3 10 2.21 3.93
17 -3 -10 -0.85 3.78
-17 -3 9 15.59 4.24
-17 3 9 12.11 4.13
17 -3 -9 13.05 3.95
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-17 3 8 4.37 4.01
17 -3 -8 3.57 3.92
17 3 -8 10.71 4.07
17 -3 -8 4.73 3.89
-17 -3 7 11.73 4.15
-17 3 7 4.54 3.97
17 -3 -7 6.02 3.83
17 3 -7 6.67 3.93
17 -3 -7 6.70 3.80
-17 -3 6 -1.47 3.98
-17 3 6 0.18 3.99
17 -3 -6 4.12 3.78
17 3 -6 1.64 3.70
17 -3 -6 1.66 3.80
-17 -3 5 10.82 4.10
-17 3 5 10.55 4.11
17 -3 -5 6.84 3.98
17 3 -5 5.50 4.04
17 -3 -5 10.74 3.88
-17 -3 4 48.18 4.85
-17 3 4 42.43 4.71
17 -3 -4 43.92 4.51
17 -3 -4 38.97 4.59
17 3 -4 42.74 4.79
-17 -3 3 40.76 4.55
-17 3 3 42.41 4.66
17 -3 -3 30.81 4.28
17 3 -3 32.37 4.53
17 -3 -3 27.09 4.42
17 -3 -3 32.87 3.83
17 -3 -2 1.29 3.78
-17 -3 2 -2.19 4.05
-17 3 2 0.18 3.77
17 -3 -2 -2.04 3.40
17 -3 -1 16.57 3.76
17 -3 -1 13.33 3.96
17 -3 0 -2.79 3.55
17 -3 0 -1.76 3.79
17 -3 1 51.38 4.69
17 -3 2 5.99 3.90
17 -3 3 5.00 3.85
17 -3 4 1.08 3.79
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-17 4 17 21.75 4.14
17 -4 -11 0.55 4.02
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-17 4 11 6.18 4.13
17 -4 -10 30.86 4.55
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17 -4 -9 23.63 4.35
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17 -4 -8 -1.79 4.02
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17 -4 -5 59.88 5.12
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18 -1 -5 -0.54 3.39
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18 -2 -11 5.53 4.00
18 -2 -10 20.39 4.10
18 -2 -9 21.87 4.06
18 -2 -8 2.20 3.69
18 -2 -7 5.44 3.77
18 -2 -6 5.22 3.70
18 -2 -5 45.77 4.48
18 -2 -4 -3.47 3.78
18 -2 -3 0.45 3.77
18 -2 -2 4.72 3.63
0 0 0 0.00 0.00
;
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_shelx_res_file
;
TITL nx2007 in P2(1)/c
shelx.res
created by SHELXL-2018/3 at 11:41:44 on 28-Mar-2024
CELL 0.71073 11.4670 8.4852 20.4823 90.000 105.135 90.000
ZERR 4.00 0.0002 0.0002 0.0004 0.000 0.002 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H BR O S
UNIT 80 68 4 20 4
MERG 2
OMIT -3.00 65.00
FLAT S21A C17A C18A C19A C20A
SADI C2 C3 C2 C3A
SADI C3 C4 C3A C4A
SADI C4 C5 C4A C5A
SADI C5 C6 C5A C6
SADI C3 C15 C3A C15A
SADI C15 O15 C15A O15A
SADI C15 O16 C15A O16A
SADI O16 C16 O16A C16A
SADI C4 C17 C4A C17A
SADI C17 C18 C17A C18A
SADI C18 C19 C18A C19A
SADI C20 S21 C20A S21A
SADI S21 C17 S21A C17A
SADI C17 C4 C17A C4
DFIX 1.70 0.02 C17 S21 C17A S21A
DFIX 1.70 0.02 S21 C20 S21A C20A
DFIX 1.35 0.02 C17 C18 C17A C18A
DFIX 1.35 0.02 C19 C20 C19A C20A
DFIX 1.40 0.02 C18 C19 C18A C19A
DFIX 1.20 0.02 C15 O15 C15A O15A
DFIX 1.35 0.02 C15 O16 C15A O16A
DFIX 1.45 0.02 C16 O16 C16A O16A
DFIX 1.50 0.02 C2 C3 C2 C3A
DFIX 1.50 0.02 C3 C15 C3A C15A
DFIX 1.55 0.02 C3 C4 C3A C4A
DFIX 1.50 0.02 C4 C17 C4A C17A
DFIX 1.50 0.02 C4 C5 C4A C5A
EADP C3 C3A
EADP C4 C4A
EADP C15 C15A
EADP C16 C16A
EADP O15 O15A
EADP O16 O16A
EADP C17 C17A
EADP C18 C18A
EADP C19 C19A
EADP C20 C20A
EADP S21 S21A
EXYZ C5 C5A
EADP C5 C5A
FMAP 2
PLAN 3
SIZE 0.127 0.154 0.172
ACTA
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.040700 1.251000
FVAR 0.34512 0.83777
C1 1 0.064739 1.185368 0.082181 11.00000 0.01770 0.01331 =
0.01289 -0.00078 0.00579 0.00071
C2 1 -0.048496 1.265755 0.083570 11.00000 0.02138 0.01487 =
0.01500 0.00141 0.00692 0.00404
C6 1 0.125095 1.092584 0.133735 11.00000 0.01550 0.01446 =
0.01285 -0.00131 0.00392 0.00024
C7 1 0.233487 0.999811 0.131730 11.00000 0.01567 0.01756 =
0.01381 0.00068 0.00489 0.00176
C8 1 0.238835 0.918250 0.073350 11.00000 0.01908 0.01828 =
0.01447 0.00012 0.00331 0.00394
AFIX 43
H8 2 0.176356 0.932237 0.032951 11.00000 -1.20000
AFIX 0
C9 1 0.334084 0.816985 0.073425 11.00000 0.02286 0.02112 =
0.01608 0.00134 0.00728 0.00642
AFIX 43
H9 2 0.336538 0.760804 0.033686 11.00000 -1.20000
AFIX 0
C10 1 0.425453 0.799328 0.132459 11.00000 0.01933 0.02695 =
0.01824 0.00525 0.00885 0.00905
C11 1 0.424056 0.880565 0.190925 11.00000 0.01982 0.04095 =
0.01694 -0.00100 0.00240 0.01056
AFIX 43
H11 2 0.488418 0.869172 0.230650 11.00000 -1.20000
AFIX 0
C12 1 0.327119 0.978867 0.190537 11.00000 0.01939 0.03441 =
0.01422 -0.00434 0.00240 0.00714
AFIX 43
H12 2 0.324273 1.032709 0.230758 11.00000 -1.20000
AFIX 0
C13 1 0.108050 1.214498 0.020190 11.00000 0.01896 0.01588 =
0.01577 0.00257 0.00723 0.00400
C14 1 0.265607 1.318996 -0.020298 11.00000 0.02529 0.03455 =
0.02730 0.00827 0.01606 0.00221
AFIX 137
H14A 2 0.286093 1.217725 -0.037467 11.00000 -1.50000
H14B 2 0.338866 1.382947 -0.005128 11.00000 -1.50000
H14C 2 0.207112 1.374694 -0.056372 11.00000 -1.50000
AFIX 0
O2 4 -0.104043 1.348669 0.037042 11.00000 0.02441 0.01995 =
0.01524 0.00383 0.00572 0.00700
O13 4 0.055029 1.174810 -0.036227 11.00000 0.02779 0.02714 =
0.01418 0.00064 0.00721 -0.00008
O14 4 0.213533 1.291849 0.035943 11.00000 0.01879 0.02556 =
0.01919 0.00352 0.00873 -0.00001
BR1 3 0.550532 0.652260 0.134009 11.00000 0.02706 0.04121 =
0.02210 0.00851 0.01151 0.02021
PART 1
C3 1 -0.088972 1.249752 0.148386 21.00000 0.01371 0.01135 =
0.01038 0.00029 0.00394 0.00230
AFIX 13
H3 2 -0.044629 1.331437 0.180640 21.00000 -1.20000
AFIX 0
C4 1 -0.054278 1.087765 0.181922 21.00000 0.01454 0.00824 =
0.00995 -0.00047 0.00331 0.00120
AFIX 13
H4 2 -0.092206 1.004074 0.148783 21.00000 -1.20000
AFIX 0
C5 1 0.081676 1.072042 0.196587 21.00000 0.01746 0.01686 =
0.01270 0.00150 0.00512 0.00405
AFIX 23
H5A 2 0.120471 1.152304 0.230383 21.00000 -1.20000
H5B 2 0.106284 0.966797 0.216259 21.00000 -1.20000
AFIX 0
C15 1 -0.222198 1.286237 0.134627 21.00000 0.01632 0.01934 =
0.01231 0.00247 0.00415 0.00220
C16 1 -0.417123 1.182364 0.089467 21.00000 0.01519 0.05280 =
0.03695 0.00638 0.00419 0.00015
AFIX 137
H16A 2 -0.436708 1.189279 0.133177 21.00000 -1.50000
H16B 2 -0.457703 1.090568 0.064505 21.00000 -1.50000
H16C 2 -0.444531 1.278231 0.063267 21.00000 -1.50000
AFIX 0
O15 4 -0.264554 1.402931 0.152516 21.00000 0.02419 0.02755 =
0.02815 -0.00113 0.00950 0.01279
O16 4 -0.287967 1.166161 0.100458 21.00000 0.00964 0.02941 =
0.02296 0.00062 0.00104 -0.00159
C17 1 -0.098382 1.067441 0.244920 21.00000 0.01919 0.02010 =
0.01405 0.00505 0.00539 0.00519
C18 1 -0.199788 0.986295 0.249203 21.00000 0.02567 0.02469 =
0.01763 0.00301 0.00786 0.00248
AFIX 43
H18 2 -0.252394 0.933027 0.212255 21.00000 -1.20000
AFIX 0
C19 1 -0.216926 0.991634 0.316734 21.00000 0.02339 0.02681 =
0.02189 0.00450 0.00797 -0.00252
AFIX 43
H19 2 -0.280966 0.940071 0.329670 21.00000 -1.20000
AFIX 0
C20 1 -0.130371 1.079311 0.359454 21.00000 0.02791 0.01936 =
0.01703 0.00222 0.01164 0.00457
AFIX 43
H20 2 -0.127736 1.096845 0.405626 21.00000 -1.20000
AFIX 0
S21 5 -0.026572 1.154726 0.320940 21.00000 0.02628 0.01979 =
0.01790 0.00161 0.00703 0.00020
PART 2
C3A 1 -0.123966 1.173010 0.126297 -21.00000 0.01371 0.01135 =
0.01038 0.00029 0.00394 0.00230
AFIX 13
H3A 2 -0.141139 1.063744 0.108021 -21.00000 -1.20000
AFIX 0
C4A 1 -0.038019 1.166241 0.196124 -21.00000 0.01454 0.00824 =
0.00995 -0.00047 0.00331 0.00120
AFIX 13
H4A 2 -0.015521 1.276365 0.211844 -21.00000 -1.20000
AFIX 0
C5A 1 0.081676 1.072042 0.196587 -21.00000 0.01746 0.01686 =
0.01270 0.00150 0.00512 0.00405
AFIX 23
H5A1 2 0.146511 1.106604 0.236122 -21.00000 -1.20000
H5A2 2 0.067279 0.958518 0.202476 -21.00000 -1.20000
AFIX 0
C15A 1 -0.240847 1.254472 0.125765 -21.00000 0.01632 0.01934 =
0.01231 0.00247 0.00415 0.00220
C16A 1 -0.448891 1.221455 0.092360 -21.00000 0.01519 0.05280 =
0.03695 0.00638 0.00419 0.00015
AFIX 137
H16D 2 -0.458095 1.231598 0.138416 -21.00000 -1.50000
H16E 2 -0.509847 1.148255 0.066583 -21.00000 -1.50000
H16F 2 -0.459580 1.324873 0.070295 -21.00000 -1.50000
AFIX 0
O15A 4 -0.253607 1.380594 0.148555 -21.00000 0.02419 0.02755 =
0.02815 -0.00113 0.00950 0.01279
O16A 4 -0.331308 1.162754 0.094958 -21.00000 0.00964 0.02941 =
0.02296 0.00062 0.00104 -0.00159
C17A 1 -0.101711 1.089747 0.244127 -21.00000 0.01919 0.02010 =
0.01405 0.00505 0.00539 0.00519
C18A 1 -0.058832 1.135138 0.308952 -21.00000 0.02567 0.02469 =
0.01763 0.00301 0.00786 0.00248
AFIX 43
H18A 2 0.012306 1.197668 0.320826 -21.00000 -1.20000
AFIX 0
C19A 1 -0.115262 1.093588 0.359824 -21.00000 0.02339 0.02681 =
0.02189 0.00450 0.00797 -0.00252
AFIX 43
H19A 2 -0.091317 1.117112 0.406784 -21.00000 -1.20000
AFIX 0
C20A 1 -0.209600 1.013866 0.325531 -21.00000 0.02791 0.01936 =
0.01703 0.00222 0.01164 0.00457
AFIX 43
H20A 2 -0.266675 0.974687 0.347789 -21.00000 -1.20000
AFIX 0
S21A 5 -0.230224 0.980102 0.240439 -21.00000 0.02628 0.01979 =
0.01790 0.00161 0.00703 0.00020
HKLF 4
REM nx2007 in P2(1)/c
REM wR2 = 0.0863, GooF = S = 1.023, Restrained GooF = 1.027 for all data
REM R1 = 0.0335 for 5872 Fo > 4sig(Fo) and 0.0441 for all 6958 data
REM 281 parameters refined using 41 restraints
END
WGHT 0.0407 1.2510
REM Highest difference peak 0.667, deepest hole -0.973, 1-sigma level 0.071
Q1 1 -0.0805 1.1328 0.2655 11.00000 0.05 0.67
Q2 1 0.5859 0.7322 0.1308 11.00000 0.05 0.64
Q3 1 0.2804 0.9875 0.1611 11.00000 0.05 0.50
;
_shelx_res_checksum 87846
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C C1 0.06474(12) 1.18537(16) 0.08218(7) 0.0143(2) Uani d 1 . .
C C2 -0.04850(13) 1.26575(16) 0.08357(7) 0.0167(2) Uani d 1 . .
C C6 0.12509(12) 1.09258(16) 0.13373(7) 0.0142(2) Uani d 1 . .
C C7 0.23349(12) 0.99981(16) 0.13173(7) 0.0155(2) Uani d 1 . .
C C8 0.23883(12) 0.91825(17) 0.07335(7) 0.0175(2) Uani d 1 . .
H H8 0.176356 0.932237 0.032951 0.021 Uiso calc 1 . .
C C9 0.33408(13) 0.81698(18) 0.07342(8) 0.0196(3) Uani d 1 . .
H H9 0.336538 0.760804 0.033686 0.024 Uiso calc 1 . .
C C10 0.42545(13) 0.79933(19) 0.13246(8) 0.0208(3) Uani d 1 . .
C C11 0.42406(14) 0.8806(2) 0.19092(8) 0.0263(3) Uani d 1 . .
H H11 0.488418 0.869172 0.230650 0.032 Uiso calc 1 . .
C C12 0.32712(13) 0.9789(2) 0.19054(7) 0.0230(3) Uani d 1 . .
H H12 0.324273 1.032709 0.230758 0.028 Uiso calc 1 . .
C C13 0.10805(12) 1.21450(17) 0.02019(7) 0.0164(2) Uani d 1 . .
C C14 0.26561(15) 1.3190(2) -0.02030(9) 0.0273(3) Uani d 1 . .
H H14A 0.286093 1.217725 -0.037467 0.041 Uiso calc 1 . .
H H14B 0.338866 1.382947 -0.005128 0.041 Uiso calc 1 . .
H H14C 0.207112 1.374694 -0.056372 0.041 Uiso calc 1 . .
O O2 -0.10404(10) 1.34867(12) 0.03704(5) 0.0198(2) Uani d 1 . .
O O13 0.05503(11) 1.17481(14) -0.03623(6) 0.0227(2) Uani d 1 . .
O O14 0.21353(9) 1.29185(14) 0.03594(5) 0.0205(2) Uani d 1 . .
Br Br1 0.55053(2) 0.65226(2) 0.13401(2) 0.02917(6) Uani d 1 . .
C C3 -0.08897(13) 1.24975(18) 0.14839(7) 0.0117(3) Uani d 0.8378(15) A 1
H H3 -0.044629 1.331437 0.180640 0.014 Uiso calc 0.8378(15) A 1
C C4 -0.05428(13) 1.08776(18) 0.18192(7) 0.0109(3) Uani d 0.8378(15) A 1
H H4 -0.092206 1.004074 0.148783 0.013 Uiso calc 0.8378(15) A 1
C C5 0.08168(12) 1.07204(16) 0.19659(7) 0.0155(2) Uani d 0.8378(15) A 1
H H5A 0.120471 1.152304 0.230383 0.019 Uiso calc 0.8378(15) A 1
H H5B 0.106284 0.966797 0.216259 0.019 Uiso calc 0.8378(15) A 1
C C15 -0.22220(17) 1.2862(3) 0.13463(12) 0.0159(4) Uani d 0.8378(15) A 1
C C16 -0.41712(19) 1.1824(4) 0.08947(15) 0.0355(5) Uani d 0.8378(15) A 1
H H16A -0.436708 1.189279 0.133177 0.053 Uiso calc 0.8378(15) A 1
H H16B -0.457703 1.090568 0.064505 0.053 Uiso calc 0.8378(15) A 1
H H16C -0.444531 1.278231 0.063267 0.053 Uiso calc 0.8378(15) A 1
O O15 -0.2646(4) 1.4029(4) 0.1525(2) 0.0261(4) Uani d 0.8378(15) A 1
O O16 -0.28797(13) 1.16616(18) 0.10046(8) 0.0213(3) Uani d 0.8378(15) A 1
C C17 -0.0984(3) 1.0674(4) 0.24492(16) 0.0176(5) Uani d 0.8378(15) A 1
C C18 -0.1998(2) 0.9863(3) 0.24920(14) 0.0223(5) Uani d 0.8378(15) A 1
H H18 -0.252394 0.933027 0.212255 0.027 Uiso calc 0.8378(15) A 1
C C19 -0.2169(4) 0.9916(5) 0.31673(15) 0.0236(6) Uani d 0.8378(15) A 1
H H19 -0.280966 0.940071 0.329670 0.028 Uiso calc 0.8378(15) A 1
C C20 -0.1304(4) 1.0793(6) 0.3595(2) 0.0204(6) Uani d 0.8378(15) A 1
H H20 -0.127736 1.096845 0.405626 0.024 Uiso calc 0.8378(15) A 1
S S21 -0.02657(5) 1.15473(6) 0.32094(3) 0.02109(12) Uani d 0.8378(15) A 1
C C3A -0.1240(6) 1.1730(9) 0.1263(4) 0.0117(3) Uani d 0.1622(15) A 2
H H3A -0.141139 1.063744 0.108021 0.014 Uiso calc 0.1622(15) A 2
C C4A -0.0380(6) 1.1662(10) 0.1961(4) 0.0109(3) Uani d 0.1622(15) A 2
H H4A -0.015521 1.276365 0.211844 0.013 Uiso calc 0.1622(15) A 2
C C5A 0.08168(12) 1.07204(16) 0.19659(7) 0.0155(2) Uani d 0.1622(15) A 2
H H5A1 0.146511 1.106604 0.236122 0.019 Uiso calc 0.1622(15) A 2
H H5A2 0.067279 0.958518 0.202476 0.019 Uiso calc 0.1622(15) A 2
C C15A -0.2408(10) 1.2545(15) 0.1258(8) 0.0159(4) Uani d 0.1622(15) A 2
C C16A -0.4489(10) 1.221(2) 0.0924(9) 0.0355(5) Uani d 0.1622(15) A 2
H H16D -0.458095 1.231598 0.138416 0.053 Uiso calc 0.1622(15) A 2
H H16E -0.509847 1.148255 0.066583 0.053 Uiso calc 0.1622(15) A 2
H H16F -0.459580 1.324873 0.070295 0.053 Uiso calc 0.1622(15) A 2
O O15A -0.254(2) 1.381(2) 0.1486(15) 0.0261(4) Uani d 0.1622(15) A 2
O O16A -0.3313(7) 1.1628(11) 0.0950(5) 0.0213(3) Uani d 0.1622(15) A 2
C C17A -0.1017(16) 1.090(3) 0.2441(8) 0.0176(5) Uani d 0.1622(15) A 2
C C18A -0.0588(12) 1.1351(17) 0.3090(6) 0.0223(5) Uani d 0.1622(15) A 2
H H18A 0.012306 1.197668 0.320826 0.027 Uiso calc 0.1622(15) A 2
C C19A -0.115(3) 1.094(4) 0.3598(14) 0.0236(6) Uani d 0.1622(15) A 2
H H19A -0.091317 1.117112 0.406784 0.028 Uiso calc 0.1622(15) A 2
C C20A -0.210(3) 1.014(3) 0.3255(7) 0.0204(6) Uani d 0.1622(15) A 2
H H20A -0.266675 0.974687 0.347789 0.024 Uiso calc 0.1622(15) A 2
S S21A -0.2302(3) 0.9801(5) 0.2404(2) 0.02109(12) Uani d 0.1622(15) A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0177(5) 0.0133(6) 0.0129(5) 0.0007(4) 0.0058(4) -0.0008(4)
C2 0.0214(6) 0.0149(6) 0.0150(6) 0.0040(5) 0.0069(5) 0.0014(5)
C6 0.0155(5) 0.0145(6) 0.0128(5) 0.0002(4) 0.0039(4) -0.0013(4)
C7 0.0157(5) 0.0176(6) 0.0138(6) 0.0018(4) 0.0049(4) 0.0007(5)
C8 0.0191(6) 0.0183(6) 0.0145(6) 0.0039(5) 0.0033(5) 0.0001(5)
C9 0.0229(6) 0.0211(7) 0.0161(6) 0.0064(5) 0.0073(5) 0.0013(5)
C10 0.0193(6) 0.0270(7) 0.0182(6) 0.0091(5) 0.0088(5) 0.0053(5)
C11 0.0198(6) 0.0409(9) 0.0169(7) 0.0106(6) 0.0024(5) -0.0010(6)
C12 0.0194(6) 0.0344(8) 0.0142(6) 0.0071(6) 0.0024(5) -0.0043(6)
C13 0.0190(6) 0.0159(6) 0.0158(6) 0.0040(5) 0.0072(5) 0.0026(5)
C14 0.0253(7) 0.0346(9) 0.0273(8) 0.0022(6) 0.0161(6) 0.0083(6)
O2 0.0244(5) 0.0200(5) 0.0152(5) 0.0070(4) 0.0057(4) 0.0038(4)
O13 0.0278(5) 0.0271(6) 0.0142(5) -0.0001(4) 0.0072(4) 0.0006(4)
O14 0.0188(4) 0.0256(5) 0.0192(5) 0.0000(4) 0.0087(4) 0.0035(4)
Br1 0.02706(8) 0.04121(11) 0.02210(8) 0.02021(7) 0.01151(6) 0.00851(6)
C3 0.0137(6) 0.0113(6) 0.0104(6) 0.0023(5) 0.0039(5) 0.0003(5)
C4 0.0145(6) 0.0082(7) 0.0100(6) 0.0012(5) 0.0033(5) -0.0005(5)
C5 0.0175(5) 0.0169(6) 0.0127(5) 0.0040(4) 0.0051(4) 0.0015(4)
C15 0.0163(8) 0.0193(11) 0.0123(9) 0.0022(6) 0.0041(7) 0.0025(7)
C16 0.0152(10) 0.0528(17) 0.0369(11) 0.0001(9) 0.0042(9) 0.0064(11)
O15 0.0242(11) 0.0276(13) 0.0281(9) 0.0128(8) 0.0095(7) -0.0011(9)
O16 0.0096(5) 0.0294(6) 0.0230(6) -0.0016(6) 0.0010(6) 0.0006(5)
C17 0.0192(6) 0.0201(14) 0.0140(6) 0.0052(8) 0.0054(5) 0.0051(7)
C18 0.0257(12) 0.0247(10) 0.0176(10) 0.0025(10) 0.0079(9) 0.0030(8)
C19 0.0234(9) 0.0268(18) 0.0219(12) -0.0025(11) 0.0080(11) 0.0045(9)
C20 0.0279(18) 0.0194(15) 0.0170(8) 0.0046(11) 0.0116(10) 0.0022(8)
S21 0.0263(3) 0.0198(2) 0.0179(2) 0.00020(18) 0.00703(18) 0.00161(17)
C3A 0.0137(6) 0.0113(6) 0.0104(6) 0.0023(5) 0.0039(5) 0.0003(5)
C4A 0.0145(6) 0.0082(7) 0.0100(6) 0.0012(5) 0.0033(5) -0.0005(5)
C5A 0.0175(5) 0.0169(6) 0.0127(5) 0.0040(4) 0.0051(4) 0.0015(4)
C15A 0.0163(8) 0.0193(11) 0.0123(9) 0.0022(6) 0.0041(7) 0.0025(7)
C16A 0.0152(10) 0.0528(17) 0.0369(11) 0.0001(9) 0.0042(9) 0.0064(11)
O15A 0.0242(11) 0.0276(13) 0.0281(9) 0.0128(8) 0.0095(7) -0.0011(9)
O16A 0.0096(5) 0.0294(6) 0.0230(6) -0.0016(6) 0.0010(6) 0.0006(5)
C17A 0.0192(6) 0.0201(14) 0.0140(6) 0.0052(8) 0.0054(5) 0.0051(7)
C18A 0.0257(12) 0.0247(10) 0.0176(10) 0.0025(10) 0.0079(9) 0.0030(8)
C19A 0.0234(9) 0.0268(18) 0.0219(12) -0.0025(11) 0.0080(11) 0.0045(9)
C20A 0.0279(18) 0.0194(15) 0.0170(8) 0.0046(11) 0.0116(10) 0.0022(8)
S21A 0.0263(3) 0.0198(2) 0.0179(2) 0.00020(18) 0.00703(18) 0.00161(17)
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'
Br Br -0.2901 2.4595 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0634
0 1 0 0.1092
0 -1 0 0.0622
0 0 1 0.0903
0 0 -1 0.0365
-1 0 1 0.0756
-1 0 -1 0.0570
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
C6 C1 C2 . . 121.86(12) ?
C6 C1 C13 . . 122.78(12) ?
C2 C1 C13 . . 115.36(11) ?
O2 C2 C1 . . 122.29(13) ?
O2 C2 C3 . . 121.07(13) ?
C1 C2 C3 . . 116.51(12) ?
O2 C2 C3A . . 117.8(3) ?
C1 C2 C3A . . 113.0(3) ?
C1 C6 C7 . . 123.33(12) ?
C1 C6 C5A . . 121.20(12) ?
C7 C6 C5A . . 115.42(11) ?
C1 C6 C5 . . 121.20(12) ?
C7 C6 C5 . . 115.42(11) ?
C8 C7 C12 . . 118.58(13) ?
C8 C7 C6 . . 120.79(12) ?
C12 C7 C6 . . 120.29(12) ?
C9 C8 C7 . . 121.04(13) ?
C9 C8 H8 . . 119.5 ?
C7 C8 H8 . . 119.5 ?
C10 C9 C8 . . 118.87(14) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
C11 C10 C9 . . 121.58(13) ?
C11 C10 Br1 . . 119.51(11) ?
C9 C10 Br1 . . 118.83(12) ?
C10 C11 C12 . . 118.95(14) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C11 C12 C7 . . 120.95(14) ?
C11 C12 H12 . . 119.5 ?
C7 C12 H12 . . 119.5 ?
O13 C13 O14 . . 124.46(13) ?
O13 C13 C1 . . 124.77(13) ?
O14 C13 C1 . . 110.77(12) ?
O14 C14 H14A . . 109.5 ?
O14 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O14 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 O14 C14 . . 114.86(12) ?
C15 C3 C2 . . 110.03(14) ?
C15 C3 C4 . . 113.35(14) ?
C2 C3 C4 . . 111.47(12) ?
C15 C3 H3 . . 107.2 ?
C2 C3 H3 . . 107.2 ?
C4 C3 H3 . . 107.2 ?
C17 C4 C5 . . 112.12(17) ?
C17 C4 C3 . . 112.12(17) ?
C5 C4 C3 . . 107.42(12) ?
C17 C4 H4 . . 108.3 ?
C5 C4 H4 . . 108.3 ?
C3 C4 H4 . . 108.3 ?
C6 C5 C4 . . 111.90(11) ?
C6 C5 H5A . . 109.2 ?
C4 C5 H5A . . 109.2 ?
C6 C5 H5B . . 109.2 ?
C4 C5 H5B . . 109.2 ?
H5A C5 H5B . . 107.9 ?
O15 C15 O16 . . 124.4(3) ?
O15 C15 C3 . . 125.5(3) ?
O16 C15 C3 . . 110.05(16) ?
O16 C16 H16A . . 109.5 ?
O16 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O16 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 O16 C16 . . 114.84(18) ?
C18 C17 C4 . . 126.0(3) ?
C18 C17 S21 . . 111.7(2) ?
C4 C17 S21 . . 122.21(19) ?
C17 C18 C19 . . 111.9(3) ?
C17 C18 H18 . . 124.0 ?
C19 C18 H18 . . 124.0 ?
C20 C19 C18 . . 111.9(4) ?
C20 C19 H19 . . 124.0 ?
C18 C19 H19 . . 124.0 ?
C19 C20 S21 . . 112.7(4) ?
C19 C20 H20 . . 123.7 ?
S21 C20 H20 . . 123.7 ?
C20 S21 C17 . . 91.71(18) ?
C15A C3A C4A . . 112.6(8) ?
C15A C3A C2 . . 112.3(8) ?
C4A C3A C2 . . 103.0(5) ?
C15A C3A H3A . . 109.6 ?
C4A C3A H3A . . 109.6 ?
C2 C3A H3A . . 109.6 ?
C3A C4A C17A . . 108.9(9) ?
C3A C4A C5A . . 112.0(5) ?
C17A C4A C5A . . 110.1(10) ?
C3A C4A H4A . . 108.6 ?
C17A C4A H4A . . 108.6 ?
C5A C4A H4A . . 108.6 ?
C6 C5A C4A . . 114.5(3) ?
C6 C5A H5A1 . . 108.6 ?
C4A C5A H5A1 . . 108.6 ?
C6 C5A H5A2 . . 108.6 ?
C4A C5A H5A2 . . 108.6 ?
H5A1 C5A H5A2 . . 107.6 ?
O15A C15A O16A . . 123.8(16) ?
O15A C15A C3A . . 127.6(15) ?
O16A C15A C3A . . 108.7(9) ?
O16A C16A H16D . . 109.5 ?
O16A C16A H16E . . 109.5 ?
H16D C16A H16E . . 109.5 ?
O16A C16A H16F . . 109.5 ?
H16D C16A H16F . . 109.5 ?
H16E C16A H16F . . 109.5 ?
C15A O16A C16A . . 115.5(11) ?
C18A C17A C4A . . 113.8(11) ?
C18A C17A S21A . . 106.6(9) ?
C4A C17A S21A . . 138.8(12) ?
C17A C18A C19A . . 122.6(18) ?
C17A C18A H18A . . 118.7 ?
C19A C18A H18A . . 118.7 ?
C20A C19A C18A . . 102(3) ?
C20A C19A H19A . . 129.0 ?
C18A C19A H19A . . 129.0 ?
C19A C20A S21A . . 120(2) ?
C19A C20A H20A . . 119.9 ?
S21A C20A H20A . . 119.9 ?
C20A S21A C17A . . 88.6(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.3536(18) ?
C1 C2 . 1.4736(19) ?
C1 C13 . 1.4997(19) ?
C2 O2 . 1.2214(17) ?
C2 C3 . 1.523(2) ?
C2 C3A . 1.590(7) ?
C6 C7 . 1.4808(19) ?
C6 C5A . 1.5067(19) ?
C6 C5 . 1.5067(19) ?
C7 C8 . 1.3967(19) ?
C7 C12 . 1.4000(19) ?
C8 C9 . 1.3894(19) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.386(2) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.385(2) ?
C10 Br1 . 1.8952(14) ?
C11 C12 . 1.388(2) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 O13 . 1.2048(18) ?
C13 O14 . 1.3395(18) ?
C14 O14 . 1.4477(19) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C3 C15 . 1.511(2) ?
C3 C4 . 1.542(2) ?
C3 H3 . 1.0000 ?
C4 C17 . 1.514(3) ?
C4 C5 . 1.5146(19) ?
C4 H4 . 1.0000 ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C15 O15 . 1.201(2) ?
C15 O16 . 1.349(2) ?
C16 O16 . 1.445(2) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.374(4) ?
C17 S21 . 1.727(3) ?
C18 C19 . 1.448(4) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.360(3) ?
C19 H19 . 0.9500 ?
C20 S21 . 1.714(3) ?
C20 H20 . 0.9500 ?
C3A C15A . 1.506(11) ?
C3A C4A . 1.511(9) ?
C3A H3A . 1.0000 ?
C4A C17A . 1.515(11) ?
C4A C5A . 1.586(7) ?
C4A H4A . 1.0000 ?
C5A H5A1 . 0.9900 ?
C5A H5A2 . 0.9900 ?
C15A O15A . 1.192(12) ?
C15A O16A . 1.318(10) ?
C16A O16A . 1.425(11) ?
C16A H16D . 0.9800 ?
C16A H16E . 0.9800 ?
C16A H16F . 0.9800 ?
C17A C18A . 1.346(13) ?
C17A S21A . 1.728(13) ?
C18A C19A . 1.407(14) ?
C18A H18A . 0.9500 ?
C19A C20A . 1.313(17) ?
C19A H19A . 0.9500 ?
C20A S21A . 1.721(12) ?
C20A H20A . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 S21 2_555 1.00 2.86 3.6775(16) 139 yes
C5 H5A S21 . 0.99 2.81 3.1892(15) 103 no
C5 H5B S21 2_545 0.99 2.84 3.5984(15) 134 yes
C3 H3 Cg1 2_555 1.00 2.75 3.611(2) 144 yes
C3 H3 Cg2 2_555 1.00 2.86 3.721(11) 145 yes
C4A H4A Cg1 2_555 1.00 2.97 3.839(8) 146 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 O2 . . . . -179.40(14) ?
C13 C1 C2 O2 . . . . 0.9(2) ?
C6 C1 C2 C3 . . . . 4.7(2) ?
C13 C1 C2 C3 . . . . -174.94(12) ?
C6 C1 C2 C3A . . . . -29.3(3) ?
C13 C1 C2 C3A . . . . 151.1(3) ?
C2 C1 C6 C7 . . . . 174.86(13) ?
C13 C1 C6 C7 . . . . -5.5(2) ?
C2 C1 C6 C5A . . . . -2.4(2) ?
C13 C1 C6 C5A . . . . 177.20(12) ?
C2 C1 C6 C5 . . . . -2.4(2) ?
C13 C1 C6 C5 . . . . 177.20(12) ?
C1 C6 C7 C8 . . . . -42.0(2) ?
C5A C6 C7 C8 . . . . 135.42(14) ?
C5 C6 C7 C8 . . . . 135.42(14) ?
C1 C6 C7 C12 . . . . 144.72(15) ?
C5A C6 C7 C12 . . . . -37.84(19) ?
C5 C6 C7 C12 . . . . -37.84(19) ?
C12 C7 C8 C9 . . . . 0.7(2) ?
C6 C7 C8 C9 . . . . -172.68(14) ?
C7 C8 C9 C10 . . . . -0.9(2) ?
C8 C9 C10 C11 . . . . -0.3(2) ?
C8 C9 C10 Br1 . . . . 176.45(12) ?
C9 C10 C11 C12 . . . . 1.6(3) ?
Br1 C10 C11 C12 . . . . -175.12(14) ?
C10 C11 C12 C7 . . . . -1.8(3) ?
C8 C7 C12 C11 . . . . 0.7(2) ?
C6 C7 C12 C11 . . . . 174.06(15) ?
C6 C1 C13 O13 . . . . 116.12(17) ?
C2 C1 C13 O13 . . . . -64.22(19) ?
C6 C1 C13 O14 . . . . -64.33(17) ?
C2 C1 C13 O14 . . . . 115.33(13) ?
O13 C13 O14 C14 . . . . -3.2(2) ?
C1 C13 O14 C14 . . . . 177.23(12) ?
O2 C2 C3 C15 . . . . 23.8(2) ?
C1 C2 C3 C15 . . . . -160.24(13) ?
O2 C2 C3 C4 . . . . 150.48(14) ?
C1 C2 C3 C4 . . . . -33.59(18) ?
C15 C3 C4 C17 . . . . -52.9(2) ?
C2 C3 C4 C17 . . . . -177.67(17) ?
C15 C3 C4 C5 . . . . -176.48(14) ?
C2 C3 C4 C5 . . . . 58.71(15) ?
C1 C6 C5 C4 . . . . 29.70(18) ?
C7 C6 C5 C4 . . . . -147.81(12) ?
C17 C4 C5 C6 . . . . -179.92(17) ?
C3 C4 C5 C6 . . . . -56.31(15) ?
C2 C3 C15 O15 . . . . -107.7(4) ?
C4 C3 C15 O15 . . . . 126.7(4) ?
C2 C3 C15 O16 . . . . 73.8(2) ?
C4 C3 C15 O16 . . . . -51.8(2) ?
O15 C15 O16 C16 . . . . -3.4(5) ?
C3 C15 O16 C16 . . . . 175.03(18) ?
C5 C4 C17 C18 . . . . -139.1(3) ?
C3 C4 C17 C18 . . . . 100.0(3) ?
C5 C4 C17 S21 . . . . 43.8(3) ?
C3 C4 C17 S21 . . . . -77.1(3) ?
C4 C17 C18 C19 . . . . -179.2(4) ?
S21 C17 C18 C19 . . . . -1.8(3) ?
C17 C18 C19 C20 . . . . 1.7(4) ?
C18 C19 C20 S21 . . . . -0.7(4) ?
C19 C20 S21 C17 . . . . -0.3(3) ?
C18 C17 S21 C20 . . . . 1.2(2) ?
C4 C17 S21 C20 . . . . 178.7(4) ?
O2 C2 C3A C15A . . . . -26.9(8) ?
C1 C2 C3A C15A . . . . -178.5(6) ?
O2 C2 C3A C4A . . . . -148.3(4) ?
C1 C2 C3A C4A . . . . 60.1(5) ?
C15A C3A C4A C17A . . . . 54.9(13) ?
C2 C3A C4A C17A . . . . 176.1(10) ?
C15A C3A C4A C5A . . . . 176.9(7) ?
C2 C3A C4A C5A . . . . -61.9(6) ?
C1 C6 C5A C4A . . . . 0.2(4) ?
C7 C6 C5A C4A . . . . -177.3(3) ?
C3A C4A C5A C6 . . . . 35.3(7) ?
C17A C4A C5A C6 . . . . 156.6(8) ?
C4A C3A C15A O15A . . . . 52(3) ?
C2 C3A C15A O15A . . . . -64(3) ?
C4A C3A C15A O16A . . . . -128.5(11) ?
C2 C3A C15A O16A . . . . 115.7(11) ?
O15A C15A O16A C16A . . . . -2(3) ?
C3A C15A O16A C16A . . . . 177.9(11) ?
C3A C4A C17A C18A . . . . -153.1(13) ?
C5A C4A C17A C18A . . . . 83.8(16) ?
C3A C4A C17A S21A . . . . 15(3) ?
C5A C4A C17A S21A . . . . -109(2) ?
C4A C17A C18A C19A . . . . 172(2) ?
S21A C17A C18A C19A . . . . 0.2(18) ?
C17A C18A C19A C20A . . . . -2(3) ?
C18A C19A C20A S21A . . . . 3(3) ?
C19A C20A S21A C17A . . . . -2(2) ?
C18A C17A S21A C20A . . . . 1.0(11) ?
C4A C17A S21A C20A . . . . -167(3) ?