#------------------------------------------------------------------------------
#$Date: 2023-07-22 04:59:32 +0300 (Sat, 22 Jul 2023) $
#$Revision: 285321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022825.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_2022825
loop_
_publ_author_name
'Mammadova, Gunay Z.'
'Yakovleva, Elizaveta D.'
'Burkin, Gleb M.'
'Khrustalev, Victor N.'
'Akkurt, Mehmet'
'\,Celikesir, Sevim T\"urktekin'
'Bhattarai, Ajaya'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
4-cyano-N-[(4-cyanophenyl)sulfonyl]-N-[2-(5-methylfuran-2-yl)phenyl]benzenesulfonamide
;
_journal_coeditor_code TX2071
_journal_issue 8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989023006254
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C25 H17 N3 O5 S2'
_chemical_formula_moiety 'C25 H17 N3 O5 S2'
_chemical_formula_sum 'C25 H17 N3 O5 S2'
_chemical_formula_weight 503.53
_chemical_name_systematic
4-Cyano-N-[(4-cyanophenyl)sulfonyl]-N-[2-(5-methylfuran-2-yl)phenyl]benzenesulfonamide
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 88.838(4)
_cell_angle_beta 81.6440(10)
_cell_angle_gamma 81.4140(10)
_cell_formula_units_Z 2
_cell_length_a 7.45420(10)
_cell_length_b 9.5111(2)
_cell_length_c 16.4378(3)
_cell_measurement_reflns_used 21520
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 77.579
_cell_measurement_theta_min 2.682
_cell_volume 1140.11(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXL2016/6 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\f and \w'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0505
_diffrn_reflns_av_unetI/netI 0.0277
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 29936
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.927
_diffrn_reflns_theta_min 2.717
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 2.498
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.481
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.467
_exptl_crystal_description prism
_exptl_crystal_F_000 520
_exptl_crystal_size_max 0.290
_exptl_crystal_size_mid 0.220
_exptl_crystal_size_min 0.150
_refine_diff_density_max 0.763
_refine_diff_density_min -0.601
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.076
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 316
_refine_ls_number_reflns 4841
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.076
_refine_ls_R_factor_all 0.0362
_refine_ls_R_factor_gt 0.0355
_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^)+(0.0547P)^2^+0.4479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0943
_refine_ls_wR_factor_ref 0.0949
_reflns_number_gt 4675
_reflns_number_total 4841
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2071sup1.cif
_cod_data_source_block I
_cod_database_code 2022825
_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 0.531
_shelx_estimated_absorpt_t_max 0.706
_shelx_hkl_file
;
0 0 1 1634.60 60.28
0 0 2 643.39 23.82
0 0 -2 628.29 23.45
0 0 3 847.06 31.12
0 0 -3 812.91 30.55
0 0 -4 3260.59 120.33
0 0 4 3278.99 121.10
0 0 5 822.48 30.54
0 0 5 783.30 30.74
0 0 -5 784.99 29.73
0 0 6 45.26 2.93
0 0 6 43.48 3.05
0 0 7 1988.62 75.20
0 0 -7 1896.76 74.02
0 0 7 2128.73 74.96
0 0 8 1717.70 69.14
0 0 -8 1813.58 67.82
0 0 8 1862.58 68.72
0 0 9 105.55 6.56
0 0 -9 105.25 5.48
0 0 9 107.42 6.18
0 0 10 25.92 2.95
0 0 10 24.99 2.67
0 0 -10 22.28 2.16
0 0 -11 83.80 4.98
0 0 -11 76.28 4.81
0 0 -11 82.89 4.80
0 0 11 80.80 5.55
0 0 11 84.47 5.04
0 0 11 87.54 6.28
0 0 -12 76.05 4.72
0 0 -12 75.62 4.24
0 0 -12 76.79 4.79
0 0 12 77.97 5.00
0 0 -12 80.36 4.98
0 0 12 79.17 5.59
0 0 12 76.78 6.21
0 0 -12 77.06 4.93
0 0 13 69.19 4.66
0 0 -13 58.28 4.23
0 0 -13 60.47 4.37
0 0 13 57.49 5.43
0 0 -13 62.97 4.43
0 0 -13 60.29 3.75
0 0 -14 14.09 2.01
0 0 -14 12.46 1.56
0 0 -14 18.48 2.26
0 0 14 15.61 2.10
0 0 -14 11.88 1.84
0 0 -15 4.34 1.14
0 0 -15 5.08 1.21
0 0 -15 4.38 1.09
0 0 15 5.59 1.27
0 0 -15 5.96 1.35
0 0 -15 5.06 1.01
0 0 16 5.52 1.27
0 0 -16 4.77 1.17
0 0 -16 4.68 1.16
0 0 -16 5.12 1.29
0 0 -16 5.69 1.27
0 0 -17 43.60 3.38
0 0 17 38.62 3.33
0 0 -17 46.92 3.55
0 0 -17 41.78 3.42
0 0 -17 42.19 3.46
0 0 -17 39.72 3.22
0 0 -18 34.24 2.57
0 0 -18 29.08 2.61
0 0 18 35.78 2.82
0 0 -18 30.39 2.65
0 0 -18 33.70 2.81
0 0 -19 22.68 1.97
0 0 -19 21.49 2.01
0 0 -19 21.63 1.83
0 0 19 20.70 1.88
0 0 20 1.22 0.41
0 0 20 1.91 0.54
0 1 -20 43.86 2.66
0 -1 20 43.40 2.69
0 -1 19 8.81 1.25
0 -1 19 8.71 1.20
0 1 -19 9.34 1.27
0 -1 18 4.98 1.10
0 1 -18 5.87 1.06
0 1 -18 7.75 1.31
0 1 -18 6.68 1.09
0 1 -18 7.35 1.17
0 -1 18 6.57 1.22
0 1 -17 69.32 4.54
0 1 -17 71.96 4.77
0 1 -17 70.09 4.34
0 1 -17 66.74 4.45
0 -1 17 69.43 4.65
0 1 -17 69.32 4.56
0 -1 17 74.16 4.90
0 1 -16 66.83 4.49
0 1 -16 57.26 4.39
0 1 -16 62.11 4.28
0 1 -16 57.58 3.84
0 -1 16 67.02 4.73
0 1 -16 53.87 4.17
0 1 -16 60.85 4.33
0 -1 16 64.62 4.56
0 1 -15 18.06 2.30
0 1 -15 18.15 2.25
0 -1 15 17.81 2.89
0 1 -15 15.07 1.71
0 -1 15 19.18 2.43
0 1 -15 16.41 1.88
0 1 -15 17.15 2.16
0 -1 15 22.66 2.54
0 1 -15 22.15 2.42
0 1 -14 41.42 3.71
0 1 -14 54.56 3.99
0 -1 14 44.91 4.83
0 -1 14 50.61 4.16
0 1 -14 41.54 3.25
0 1 -14 46.29 3.74
0 1 -14 53.52 3.95
0 -1 14 48.26 3.90
0 1 -13 163.83 8.77
0 1 -13 169.18 8.70
0 -1 13 160.23 10.26
0 1 -13 159.84 8.01
0 1 -13 167.01 8.67
0 1 -13 154.38 8.42
0 -1 13 172.34 8.88
0 1 -12 90.39 5.42
0 1 -12 86.23 5.28
0 -1 12 89.37 6.68
0 1 -12 79.37 4.61
0 1 -12 81.97 5.13
0 1 -12 78.53 5.01
0 -1 12 87.56 5.36
0 1 -11 8.18 1.39
0 1 -11 8.45 1.13
0 -1 11 10.30 1.52
0 1 -11 8.17 1.30
0 -1 11 7.77 1.78
0 1 -11 7.67 1.27
0 -1 10 13.14 1.79
0 1 -10 14.79 1.68
0 -1 9 430.67 17.36
0 1 -9 374.87 16.21
0 -1 9 421.30 18.30
0 1 -9 423.89 16.73
0 -1 8 247.06 10.85
0 -1 8 238.15 11.53
0 1 -8 232.48 10.15
0 1 -8 243.10 10.29
0 -1 7 18.76 1.77
0 -1 7 20.56 2.13
0 1 -7 17.74 1.52
0 1 -7 18.24 1.54
0 1 -6 761.04 29.33
0 -1 6 779.59 30.34
0 -1 6 770.91 29.75
0 -1 5 2227.91 80.66
0 1 -5 2072.03 80.31
0 -1 5 2200.29 81.17
0 -1 5 2170.55 79.73
0 1 -4 32.94 1.89
0 -1 4 32.71 1.99
0 -1 3 868.85 32.16
0 -1 3 832.24 31.80
0 -1 2 179.80 6.77
0 -1 2 151.78 6.44
0 1 -1 2374.62 86.33
0 -1 1 2447.63 86.32
0 -1 1 2242.66 86.08
0 1 0 122.00 5.09
0 -1 -1 1877.94 70.00
0 1 1 1897.87 70.03
0 -1 -2 307.59 12.28
0 1 2 308.42 12.24
0 1 3 1279.00 49.08
0 -1 -3 1266.57 49.30
0 1 3 1392.91 49.41
0 1 4 59.28 3.37
0 -1 -4 64.83 3.65
0 1 5 664.42 27.48
0 -1 -5 757.77 28.02
0 1 6 68.46 4.21
0 -1 -6 73.82 4.58
0 1 7 255.07 11.35
0 -1 -7 272.34 11.92
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0 -1 -8 414.81 18.85
0 -1 -8 415.38 17.04
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0 1 9 257.26 12.47
0 -1 -9 235.22 11.05
0 -1 -10 0.57 0.78
0 -1 -10 1.43 0.57
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0 1 10 0.46 0.52
0 1 11 0.43 0.46
0 1 11 1.15 0.73
0 -1 -11 2.07 0.68
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0 -1 -14 0.18 0.53
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0 -1 -15 29.13 2.98
0 -1 -15 31.75 3.05
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0 -1 -16 38.60 3.35
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0 -1 -16 39.11 3.24
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0 -1 -17 39.88 3.19
0 -1 -17 43.80 3.47
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0 -1 -18 6.60 1.19
0 -1 -18 6.01 1.08
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0 -1 -18 6.28 1.16
0 -1 -18 5.24 1.11
0 1 18 6.30 1.19
0 -1 -19 5.14 0.93
0 -1 -19 5.69 0.97
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0 1 20 161.36 6.91
0 2 -20 1.84 0.45
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0 2 -17 4.03 1.08
0 2 -17 4.33 1.04
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0 2 -17 3.23 0.85
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0 2 -16 70.47 4.49
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0 2 -16 76.60 4.97
0 2 -16 70.53 5.03
0 2 -16 78.35 4.94
0 2 -16 75.83 4.76
0 -2 16 74.03 5.01
0 2 -15 78.24 4.75
0 2 -15 79.28 4.92
0 -2 15 90.32 5.77
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0 2 -15 80.88 5.16
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0 2 -15 88.85 5.23
0 -2 15 84.89 5.72
0 2 -15 77.27 5.24
0 2 -15 71.80 5.30
0 2 -15 79.44 5.19
0 2 -15 73.38 7.09
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0 2 -14 14.82 2.12
0 2 -14 12.66 1.92
0 2 -14 14.73 2.98
0 2 -14 10.71 1.51
0 -2 14 16.41 2.26
0 2 -14 11.33 1.62
0 -2 13 186.34 9.45
0 2 -13 168.58 8.99
0 -2 13 186.74 11.21
0 2 -13 179.60 9.16
0 2 -13 181.77 9.51
0 2 -13 183.72 9.38
0 -2 13 200.90 9.86
0 2 -13 175.61 8.75
0 2 -13 166.39 11.34
0 2 -13 187.70 9.26
0 2 -12 102.66 6.12
0 2 -12 105.13 5.87
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0 2 -12 113.40 6.46
0 2 -12 111.00 6.53
0 2 -12 101.97 6.10
0 -2 12 114.13 6.50
0 -2 12 118.21 7.99
0 2 -11 210.28 10.07
0 2 -11 207.17 9.69
0 -2 11 235.80 10.67
0 2 -11 232.30 10.64
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0 2 -10 146.48 7.25
0 2 -10 155.46 7.92
0 2 -10 169.83 8.02
0 -2 10 148.56 7.74
0 -2 10 165.26 9.36
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0 -2 9 217.01 10.01
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0 2 -8 119.15 6.01
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0 -2 7 86.32 5.28
0 2 -7 91.09 4.63
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0 -2 2 0.28 0.24
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0 2 -1 113.09 5.35
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0 2 1 467.08 18.54
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0 -2 -2 109.32 5.33
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0 2 5 446.76 18.42
0 -2 -5 429.62 18.46
0 -2 -6 36.61 2.42
0 -2 -6 45.44 3.52
0 -2 -7 1479.12 56.26
0 -2 -7 1666.32 59.22
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0 2 10 6.23 1.16
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0 -2 -11 556.16 23.54
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0 -2 -19 213.79 9.07
0 2 19 242.83 9.70
0 2 19 217.77 9.29
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0 2 20 5.31 0.75
0 3 -19 22.18 1.84
0 3 -19 23.72 1.96
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0 -3 19 20.52 1.76
0 3 -19 19.42 1.69
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0 -3 18 28.45 2.49
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0 3 -17 41.21 3.37
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0 3 -16 21.99 2.30
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0 3 -15 18.78 2.42
0 3 -15 24.64 3.86
0 3 -15 18.83 2.33
0 -3 15 19.06 2.46
0 3 -15 17.10 2.10
0 3 -15 17.29 2.04
0 -3 15 22.35 2.61
0 3 -15 22.52 2.22
0 3 -14 11.92 1.69
0 3 -14 11.66 1.68
0 -3 14 12.67 2.00
0 -3 14 17.05 2.20
0 -3 14 21.47 3.22
0 3 -14 10.15 1.76
0 3 -14 14.34 3.02
0 -3 14 13.81 2.13
0 3 -14 11.74 1.75
0 3 -14 14.11 2.11
0 3 -14 14.50 1.69
0 -3 13 34.07 3.30
0 3 -13 43.45 3.64
0 3 -13 39.78 3.64
0 -3 13 42.36 3.69
0 3 -13 34.31 3.09
0 3 -13 35.91 3.08
0 -3 13 44.78 3.86
0 3 -13 40.40 3.37
0 3 -13 41.70 3.15
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0 -3 12 95.29 6.09
0 -3 12 96.05 6.00
0 3 -12 82.56 5.36
0 3 -12 91.58 5.46
0 3 -12 97.62 5.68
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8 1 9 19.55 1.77
8 1 9 20.87 2.18
8 1 10 18.03 1.77
8 1 10 16.85 1.79
8 1 10 14.42 1.47
8 1 10 16.54 1.32
8 1 10 17.86 1.55
8 1 10 17.59 1.90
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8 1 11 0.56 0.33
8 1 11 0.66 0.49
8 1 12 57.61 3.19
8 1 12 54.92 3.05
8 1 12 49.91 2.67
8 1 12 52.24 2.61
-8 -1 -13 97.83 4.21
8 1 13 108.21 4.58
8 2 -8 17.11 1.34
8 2 -8 19.47 1.45
8 2 -7 8.10 1.07
8 2 -7 12.10 1.32
8 2 -7 11.53 1.19
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8 2 -5 44.39 3.04
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8 2 -2 21.08 1.94
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8 2 -1 97.69 5.13
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8 2 0 137.93 6.81
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8 2 0 136.23 7.30
8 2 0 135.17 7.22
8 2 0 135.75 6.96
8 2 0 131.95 6.77
8 2 0 136.71 7.06
8 2 1 46.62 3.14
8 2 1 48.87 3.40
8 2 1 48.11 3.63
8 2 1 48.39 3.42
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8 2 2 93.31 5.24
8 2 2 100.93 5.36
8 2 2 82.69 4.66
8 2 2 81.26 4.79
8 2 2 88.63 5.32
8 2 3 8.42 1.38
8 2 3 7.33 1.27
8 2 3 7.67 1.15
8 2 3 7.13 1.19
8 2 4 146.29 7.36
8 2 4 136.32 6.83
8 2 4 147.56 7.34
8 2 4 139.00 7.12
8 2 5 2.65 0.82
8 2 5 2.51 0.80
8 2 5 2.53 0.79
8 2 5 1.32 0.64
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8 2 7 87.66 4.70
8 2 7 89.22 4.63
8 2 7 72.01 4.54
8 2 7 77.62 4.55
8 2 7 77.63 4.52
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8 2 8 8.92 1.22
8 2 8 7.98 1.11
8 2 8 7.19 1.17
8 2 8 8.46 1.25
8 2 8 9.32 1.21
8 2 8 5.73 1.09
8 2 9 33.99 2.64
8 2 9 37.88 2.47
8 2 9 36.42 2.68
8 2 10 17.04 1.41
8 2 10 16.69 1.58
8 2 11 79.46 3.59
8 2 11 82.13 4.04
8 2 11 73.83 4.05
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8 2 12 1.54 0.46
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8 3 -8 13.78 1.12
8 3 -8 14.35 1.19
8 3 -7 61.46 3.45
8 3 -7 64.42 3.61
8 3 -6 66.60 3.98
8 3 -6 71.99 4.22
8 3 -6 73.72 3.99
8 3 -5 51.23 3.46
8 3 -5 56.61 3.49
8 3 -5 57.09 3.66
8 3 -5 56.25 3.78
8 3 -5 57.79 3.65
8 3 -4 12.00 1.58
8 3 -4 15.47 1.67
8 3 -4 14.97 1.76
8 3 -4 12.34 1.73
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8 3 -3 121.01 6.61
8 3 -3 141.16 7.31
8 3 -3 149.88 7.04
8 3 -3 133.89 6.99
8 3 -2 21.48 2.21
8 3 -2 22.39 1.99
8 3 -2 20.78 2.19
8 3 -2 22.16 2.40
8 3 -2 19.84 2.22
8 3 -1 2.29 0.65
8 3 -1 1.97 0.68
8 3 -1 4.25 0.86
8 3 -1 2.84 0.85
8 3 -1 2.79 0.86
8 3 -1 3.13 0.96
8 3 -1 2.31 0.80
8 3 0 4.97 0.98
8 3 0 6.29 1.05
8 3 0 5.03 1.12
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8 3 0 4.29 1.10
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8 3 1 172.45 8.52
8 3 1 176.17 8.62
8 3 1 170.00 8.65
8 3 1 172.60 8.63
8 3 1 171.23 8.06
8 3 1 173.48 8.21
8 3 2 19.63 2.10
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8 3 2 20.67 1.97
8 3 2 21.31 2.08
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8 3 3 99.54 5.42
8 3 3 91.73 5.48
8 3 3 101.66 5.59
8 3 3 92.48 5.15
8 3 3 95.64 5.17
8 3 4 24.59 2.28
8 3 4 21.67 2.24
8 3 4 22.28 2.16
8 3 4 21.19 2.04
8 3 4 21.39 2.09
8 3 5 215.31 10.23
8 3 5 234.69 10.62
8 3 5 224.66 10.43
8 3 5 246.02 10.67
8 3 5 223.64 10.41
8 3 5 230.98 10.47
8 3 6 7.83 1.28
8 3 6 8.20 1.31
8 3 6 7.60 1.20
8 3 6 11.33 1.51
8 3 6 8.80 1.29
8 3 7 11.24 1.50
8 3 7 13.34 1.52
8 3 7 11.82 1.42
8 3 8 259.89 10.71
8 3 8 258.08 10.55
8 3 8 238.74 11.20
8 3 8 222.88 10.62
8 3 9 190.22 8.67
8 3 9 178.07 8.86
8 3 9 195.35 9.31
8 3 10 71.83 3.63
8 3 10 68.43 3.89
8 3 10 67.18 4.14
8 3 11 52.10 2.67
8 3 11 52.44 3.03
8 3 11 54.72 3.35
8 3 12 201.75 8.12
8 3 12 209.75 8.53
8 3 13 90.64 4.02
8 4 -7 0.37 0.27
8 4 -7 0.72 0.29
8 4 -7 0.20 0.25
8 4 -6 0.09 0.33
8 4 -6 0.88 0.43
8 4 -6 0.92 0.48
8 4 -5 34.64 2.69
8 4 -5 36.97 2.78
8 4 -5 43.85 2.61
8 4 -4 138.22 6.97
8 4 -4 139.61 7.02
8 4 -4 134.57 6.98
8 4 -4 147.14 6.79
8 4 -4 133.03 6.85
8 4 -3 37.27 2.97
8 4 -3 37.37 2.99
8 4 -3 39.17 3.06
8 4 -3 42.56 3.01
8 4 -3 35.21 2.87
8 4 -2 2.03 0.75
8 4 -2 2.47 0.88
8 4 -2 1.57 0.68
8 4 -2 3.03 0.70
8 4 -2 2.81 0.85
8 4 -1 0.44 0.61
8 4 -1 1.16 0.63
8 4 -1 0.72 0.63
8 4 -1 0.23 0.35
8 4 -1 0.85 0.49
8 4 0 5.80 1.11
8 4 0 5.35 1.03
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8 4 0 3.96 1.01
8 4 1 131.99 6.33
8 4 1 131.65 6.55
8 4 1 133.41 6.99
8 4 1 135.12 7.06
8 4 1 131.15 6.86
8 4 1 129.49 6.92
8 4 1 145.65 7.26
8 4 2 331.92 13.55
8 4 2 336.14 13.95
8 4 2 314.41 14.10
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8 4 3 73.47 4.23
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8 4 3 65.54 4.17
8 4 3 64.26 3.86
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8 4 4 35.25 2.81
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8 4 5 71.72 4.36
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8 4 5 70.08 4.25
8 4 5 70.14 4.04
8 4 5 66.84 3.99
8 4 5 70.06 4.18
8 4 6 147.57 7.23
8 4 6 155.90 7.70
8 4 6 160.09 7.58
8 4 6 158.05 7.61
8 4 6 148.45 7.35
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8 4 7 83.52 4.77
8 4 7 81.82 4.75
8 4 7 75.00 4.42
8 4 7 85.15 4.53
8 4 7 83.62 4.43
8 4 8 6.20 1.08
8 4 8 4.61 0.93
8 4 8 5.35 0.95
8 4 8 5.53 0.90
8 4 8 6.82 1.06
8 4 8 6.51 0.89
8 4 9 105.05 5.53
8 4 9 120.68 5.44
8 4 9 117.59 5.19
8 4 10 171.22 7.96
8 4 10 181.99 7.69
8 4 11 248.08 10.03
8 4 11 255.35 10.44
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8 5 -6 63.95 3.36
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8 5 4 130.12 6.43
8 5 4 128.37 6.12
8 5 4 126.11 6.39
8 5 4 123.02 6.34
8 5 4 110.80 6.26
8 5 5 175.42 8.46
8 5 5 193.48 8.01
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8 5 5 171.09 8.28
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8 5 6 6.05 0.96
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8 5 7 23.45 2.03
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8 5 7 25.21 2.20
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8 5 7 27.46 1.96
8 5 8 203.47 9.04
8 5 8 198.47 9.06
8 5 8 223.95 9.10
8 5 8 215.26 8.71
8 5 8 208.37 8.54
8 5 9 54.55 3.36
8 5 9 52.24 3.09
8 5 9 61.03 3.41
8 5 9 65.75 3.42
8 5 9 66.05 3.11
8 5 10 36.94 2.35
8 5 10 33.43 2.10
8 5 10 39.57 2.26
8 5 11 26.66 1.52
8 5 11 24.11 1.52
8 6 -5 11.96 1.05
8 6 -4 92.09 4.42
8 6 -4 85.57 4.27
8 6 -4 89.94 4.31
8 6 -3 28.35 2.07
8 6 -3 24.99 1.89
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8 6 -2 1.45 0.60
8 6 -2 0.88 0.41
8 6 -1 99.35 5.10
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8 6 -1 98.45 4.94
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8 6 0 17.00 1.68
8 6 0 17.31 1.77
8 6 0 16.22 1.62
8 6 0 17.83 1.70
8 6 1 27.56 2.19
8 6 1 25.52 2.16
8 6 1 25.47 2.17
8 6 1 25.30 2.18
8 6 2 67.05 3.80
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8 6 3 50.22 3.37
8 6 3 48.37 3.01
8 6 3 51.80 3.12
8 6 4 31.37 2.41
8 6 4 32.85 2.45
8 6 4 34.23 2.55
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8 6 5 0.29 0.37
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8 6 6 24.42 1.93
8 6 6 30.57 2.08
8 6 6 25.55 2.13
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8 6 8 13.45 1.25
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8 6 8 9.34 0.84
8 6 8 11.35 1.21
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8 6 9 72.13 3.76
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8 7 3 10.88 1.19
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8 7 4 2.24 0.51
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8 7 5 24.00 1.76
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;
_shelx_hkl_checksum 21906
_shelx_res_file
;
TITL ZV-2946 in P-1
shelx.res
created by SHELXL-2018/3 at 14:34:02 on 26-May-2023
CELL 1.54184 7.4542 9.5111 16.4378 88.838 81.644 81.414
ZERR 2.00 0.0001 0.0002 0.0003 0.004 0.001 0.001
LATT 1
SFAC C H N O S
UNIT 50 34 6 10 4
MERG 2
EQIV $1 -x+1, -y+1, -z+1
HTAB C6 O5_$1
EQIV $2 -x+1, -y, -z
HTAB C11 N3_$2
FMAP 2
PLAN 5
SIZE 0.150 0.220 0.290
ACTA
HTAB 2.00000
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.054700 0.447900
FVAR 0.56273
S1 5 0.871307 0.207178 0.371432 11.00000 0.01287 0.01633 =
0.01966 -0.00148 -0.00276 -0.00131
S2 5 0.474883 0.285799 0.364362 11.00000 0.01201 0.01925 =
0.01516 -0.00204 -0.00191 -0.00367
O1 4 0.860503 0.273365 0.192059 11.00000 0.02336 0.02139 =
0.01785 -0.00282 -0.00003 -0.00571
O2 4 0.852358 0.070995 0.342000 11.00000 0.02352 0.01752 =
0.02601 -0.00488 -0.00436 -0.00123
O3 4 1.026882 0.274865 0.341950 11.00000 0.01336 0.02651 =
0.02414 0.00032 -0.00200 -0.00300
O4 4 0.478974 0.153144 0.406792 11.00000 0.01922 0.02563 =
0.01932 0.00280 -0.00446 -0.00857
O5 4 0.356968 0.408800 0.398623 11.00000 0.01428 0.02601 =
0.02154 -0.00811 -0.00155 -0.00119
N1 3 0.689451 0.325495 0.352053 11.00000 0.01190 0.01634 =
0.01837 -0.00024 -0.00236 -0.00336
N2 3 0.763962 0.229444 0.807525 11.00000 0.04329 0.04372 =
0.02474 0.00325 -0.00369 -0.00426
N3 3 0.323760 0.189010 -0.045576 11.00000 0.03609 0.03275 =
0.02069 -0.00327 -0.00649 0.00031
C1 1 0.712846 0.471035 0.331378 11.00000 0.01325 0.01570 =
0.02144 -0.00073 -0.00437 -0.00227
C2 1 0.769768 0.511512 0.250073 11.00000 0.01554 0.02061 =
0.02198 0.00134 -0.00553 -0.00401
C3 1 0.780249 0.656817 0.236178 11.00000 0.02467 0.02295 =
0.02790 0.00562 -0.00952 -0.00658
AFIX 43
H3 2 0.819030 0.687961 0.182071 11.00000 -1.20000
AFIX 0
C4 1 0.735528 0.755238 0.299285 11.00000 0.02389 0.01740 =
0.03932 0.00257 -0.01293 -0.00283
AFIX 43
H4 2 0.742788 0.852707 0.287872 11.00000 -1.20000
AFIX 0
C5 1 0.679956 0.713009 0.379401 11.00000 0.01867 0.02041 =
0.03332 -0.00723 -0.00798 -0.00101
AFIX 43
H5 2 0.649904 0.780898 0.422687 11.00000 -1.20000
AFIX 0
C6 1 0.669039 0.570707 0.395196 11.00000 0.01485 0.02141 =
0.02306 -0.00368 -0.00486 -0.00170
AFIX 43
H6 2 0.631585 0.540682 0.449686 11.00000 -1.20000
AFIX 0
C7 1 0.815037 0.416190 0.179206 11.00000 0.01698 0.02249 =
0.02113 0.00178 -0.00211 -0.00459
C8 1 0.821478 0.440922 0.097217 11.00000 0.03336 0.03224 =
0.02079 0.00302 -0.00244 -0.00107
AFIX 43
H8 2 0.796625 0.530602 0.071431 11.00000 -1.20000
AFIX 0
C9 1 0.872837 0.305995 0.057340 11.00000 0.03319 0.03936 =
0.01782 -0.00353 -0.00023 -0.00187
AFIX 43
H9 2 0.888002 0.288669 -0.000144 11.00000 -1.20000
AFIX 0
C10 1 0.895745 0.207819 0.116704 11.00000 0.02225 0.03022 =
0.01945 -0.00755 0.00291 -0.00651
C11 1 0.951284 0.051406 0.118062 11.00000 0.03680 0.02907 =
0.02759 -0.00871 0.00535 -0.00558
AFIX 123
H11A 2 0.951112 0.019245 0.175088 10.50000 -1.50000
H11B 2 0.864718 0.004742 0.092582 10.50000 -1.50000
H11C 2 1.074697 0.026944 0.087412 10.50000 -1.50000
H11D 2 0.975906 0.014709 0.061633 10.50000 -1.50000
H11E 2 1.062300 0.029212 0.144140 10.50000 -1.50000
H11F 2 0.852321 0.007010 0.149309 10.50000 -1.50000
AFIX 0
C12 1 0.850148 0.203539 0.479818 11.00000 0.01390 0.01726 =
0.02177 0.00016 -0.00562 -0.00008
C13 1 0.911479 0.313002 0.518251 11.00000 0.01856 0.01800 =
0.02361 0.00156 -0.00553 -0.00410
AFIX 43
H13 2 0.967389 0.383552 0.486494 11.00000 -1.20000
AFIX 0
C14 1 0.889811 0.317515 0.603330 11.00000 0.01896 0.01963 =
0.02438 -0.00054 -0.00706 -0.00102
AFIX 43
H14 2 0.928202 0.392513 0.630580 11.00000 -1.20000
AFIX 0
C15 1 0.811241 0.211133 0.648581 11.00000 0.01592 0.02245 =
0.02270 0.00247 -0.00472 0.00086
C16 1 0.756138 0.099090 0.609376 11.00000 0.01843 0.02226 =
0.02760 0.00562 -0.00551 -0.00418
AFIX 43
H16 2 0.706667 0.025466 0.640954 11.00000 -1.20000
AFIX 0
C17 1 0.773923 0.095781 0.524298 11.00000 0.01775 0.01804 =
0.02690 0.00123 -0.00723 -0.00340
AFIX 43
H17 2 0.734758 0.021287 0.496928 11.00000 -1.20000
AFIX 0
C18 1 0.785521 0.218738 0.737185 11.00000 0.02425 0.02710 =
0.02788 0.00387 -0.00503 -0.00226
C19 1 0.432187 0.263311 0.263098 11.00000 0.01161 0.02099 =
0.01638 -0.00199 -0.00224 -0.00376
C20 1 0.478228 0.129114 0.227759 11.00000 0.02024 0.01965 =
0.01954 -0.00074 -0.00272 0.00007
AFIX 43
H20 2 0.531585 0.051367 0.257755 11.00000 -1.20000
AFIX 0
C21 1 0.445467 0.109922 0.148287 11.00000 0.02435 0.02143 =
0.02045 -0.00545 -0.00278 -0.00057
AFIX 43
H21 2 0.473180 0.018398 0.123514 11.00000 -1.20000
AFIX 0
C22 1 0.371166 0.226850 0.105036 11.00000 0.01666 0.02772 =
0.01694 -0.00217 -0.00257 -0.00421
C23 1 0.324608 0.361319 0.141142 11.00000 0.02569 0.02227 =
0.02239 0.00119 -0.00775 -0.00038
AFIX 43
H23 2 0.272363 0.439559 0.111171 11.00000 -1.20000
AFIX 0
C24 1 0.355326 0.379681 0.221203 11.00000 0.02242 0.01969 =
0.02172 -0.00292 -0.00578 -0.00140
AFIX 43
H24 2 0.324252 0.470377 0.246872 11.00000 -1.20000
AFIX 0
C25 1 0.343673 0.206661 0.021131 11.00000 0.02388 0.02722 =
0.02061 -0.00223 -0.00267 -0.00078
HKLF 4
REM ZV-2946 in P-1
REM wR2 = 0.0949, GooF = S = 1.076, Restrained GooF = 1.076 for all data
REM R1 = 0.0355 for 4675 Fo > 4sig(Fo) and 0.0362 for all 4841 data
REM 316 parameters refined using 0 restraints
END
WGHT 0.0547 0.4479
REM Instructions for potential hydrogen bonds
HTAB C6 O5_$1
HTAB C11 N3_$2
REM Highest difference peak 0.763, deepest hole -0.601, 1-sigma level 0.071
Q1 1 0.5906 0.2943 0.3556 11.00000 0.05 0.76
Q2 1 0.9963 0.2080 0.3606 11.00000 0.05 0.51
Q3 1 0.7425 0.2221 0.3772 11.00000 0.05 0.42
Q4 1 0.3445 0.2981 0.3795 11.00000 0.05 0.29
Q5 1 0.7289 0.2015 0.4992 11.00000 0.05 0.28
;
_shelx_res_checksum 99763
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.87131(4) 0.20718(3) 0.37143(2) 0.01631(10) Uani d 1 . .
S S2 0.47488(4) 0.28580(3) 0.36436(2) 0.01531(10) Uani d 1 . .
O O1 0.86050(14) 0.27336(10) 0.19206(6) 0.0209(2) Uani d 1 . .
O O2 0.85236(14) 0.07100(10) 0.34200(6) 0.0224(2) Uani d 1 . .
O O3 1.02688(13) 0.27486(11) 0.34195(6) 0.0214(2) Uani d 1 . .
O O4 0.47897(13) 0.15314(11) 0.40679(6) 0.0207(2) Uani d 1 . .
O O5 0.35697(13) 0.40880(11) 0.39862(6) 0.0208(2) Uani d 1 . .
N N1 0.68945(15) 0.32549(12) 0.35205(7) 0.0154(2) Uani d 1 . .
N N2 0.7640(2) 0.22944(17) 0.80753(9) 0.0376(3) Uani d 1 . .
N N3 0.3238(2) 0.18901(15) -0.04558(8) 0.0301(3) Uani d 1 . .
C C1 0.71285(17) 0.47104(14) 0.33138(8) 0.0166(3) Uani d 1 . .
C C2 0.76977(18) 0.51151(15) 0.25007(9) 0.0190(3) Uani d 1 . .
C C3 0.7802(2) 0.65682(16) 0.23618(10) 0.0244(3) Uani d 1 . .
H H3 0.819030 0.687961 0.182071 0.029 Uiso calc 1 . .
C C4 0.7355(2) 0.75524(15) 0.29928(10) 0.0261(3) Uani d 1 . .
H H4 0.742788 0.852707 0.287872 0.031 Uiso calc 1 . .
C C5 0.67996(19) 0.71301(16) 0.37940(10) 0.0238(3) Uani d 1 . .
H H5 0.649904 0.780898 0.422687 0.029 Uiso calc 1 . .
C C6 0.66904(18) 0.57071(15) 0.39520(9) 0.0196(3) Uani d 1 . .
H H6 0.631585 0.540682 0.449686 0.024 Uiso calc 1 . .
C C7 0.81504(19) 0.41619(15) 0.17921(9) 0.0201(3) Uani d 1 . .
C C8 0.8215(2) 0.44092(18) 0.09722(10) 0.0294(3) Uani d 1 . .
H H8 0.796625 0.530602 0.071431 0.035 Uiso calc 1 . .
C C9 0.8728(2) 0.30600(19) 0.05734(9) 0.0308(3) Uani d 1 . .
H H9 0.888002 0.288669 -0.000144 0.037 Uiso calc 1 . .
C C10 0.8957(2) 0.20782(17) 0.11670(9) 0.0242(3) Uani d 1 . .
C C11 0.9513(2) 0.05141(18) 0.11806(10) 0.0320(4) Uani d 1 . .
H H11A 0.951112 0.019245 0.175088 0.048 Uiso calc 0.5 . .
H H11B 0.864718 0.004742 0.092582 0.048 Uiso calc 0.5 . .
H H11C 1.074697 0.026944 0.087412 0.048 Uiso calc 0.5 . .
H H11D 0.975906 0.014709 0.061633 0.048 Uiso calc 0.5 . .
H H11E 1.062300 0.029212 0.144140 0.048 Uiso calc 0.5 . .
H H11F 0.852321 0.007010 0.149309 0.048 Uiso calc 0.5 . .
C C12 0.85015(18) 0.20354(14) 0.47982(8) 0.0176(3) Uani d 1 . .
C C13 0.91148(19) 0.31300(14) 0.51825(9) 0.0197(3) Uani d 1 . .
H H13 0.967389 0.383552 0.486494 0.024 Uiso calc 1 . .
C C14 0.88981(19) 0.31752(15) 0.60333(9) 0.0208(3) Uani d 1 . .
H H14 0.928202 0.392513 0.630580 0.025 Uiso calc 1 . .
C C15 0.81124(19) 0.21113(15) 0.64858(9) 0.0206(3) Uani d 1 . .
C C16 0.75614(19) 0.09909(15) 0.60938(9) 0.0225(3) Uani d 1 . .
H H16 0.706667 0.025466 0.640954 0.027 Uiso calc 1 . .
C C17 0.77392(19) 0.09578(15) 0.52430(9) 0.0204(3) Uani d 1 . .
H H17 0.734758 0.021287 0.496928 0.025 Uiso calc 1 . .
C C18 0.7855(2) 0.21874(17) 0.73718(10) 0.0265(3) Uani d 1 . .
C C19 0.43219(17) 0.26331(14) 0.26310(8) 0.0161(3) Uani d 1 . .
C C20 0.47823(19) 0.12911(15) 0.22776(9) 0.0201(3) Uani d 1 . .
H H20 0.531585 0.051367 0.257755 0.024 Uiso calc 1 . .
C C21 0.4455(2) 0.10992(15) 0.14829(9) 0.0223(3) Uani d 1 . .
H H21 0.473180 0.018398 0.123514 0.027 Uiso calc 1 . .
C C22 0.37117(19) 0.22685(16) 0.10504(8) 0.0203(3) Uani d 1 . .
C C23 0.3246(2) 0.36132(16) 0.14114(9) 0.0234(3) Uani d 1 . .
H H23 0.272363 0.439559 0.111171 0.028 Uiso calc 1 . .
C C24 0.3553(2) 0.37968(15) 0.22120(9) 0.0212(3) Uani d 1 . .
H H24 0.324252 0.470377 0.246872 0.025 Uiso calc 1 . .
C C25 0.3437(2) 0.20666(16) 0.02113(9) 0.0242(3) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.01287(16) 0.01633(16) 0.01966(17) -0.00131(11) -0.00276(12) -0.00148(12)
S2 0.01201(16) 0.01925(17) 0.01516(16) -0.00367(11) -0.00191(11) -0.00204(12)
O1 0.0234(5) 0.0214(5) 0.0178(5) -0.0057(4) 0.0000(4) -0.0028(4)
O2 0.0235(5) 0.0175(5) 0.0260(5) -0.0012(4) -0.0044(4) -0.0049(4)
O3 0.0134(5) 0.0265(5) 0.0241(5) -0.0030(4) -0.0020(4) 0.0003(4)
O4 0.0192(5) 0.0256(5) 0.0193(5) -0.0086(4) -0.0045(4) 0.0028(4)
O5 0.0143(4) 0.0260(5) 0.0215(5) -0.0012(4) -0.0015(4) -0.0081(4)
N1 0.0119(5) 0.0163(5) 0.0184(5) -0.0034(4) -0.0024(4) -0.0002(4)
N2 0.0433(9) 0.0437(8) 0.0247(7) -0.0043(7) -0.0037(6) 0.0032(6)
N3 0.0361(7) 0.0327(7) 0.0207(6) 0.0003(6) -0.0065(5) -0.0033(5)
C1 0.0133(6) 0.0157(6) 0.0214(6) -0.0023(4) -0.0044(5) -0.0007(5)
C2 0.0155(6) 0.0206(6) 0.0220(7) -0.0040(5) -0.0055(5) 0.0013(5)
C3 0.0247(7) 0.0229(7) 0.0279(7) -0.0066(5) -0.0095(6) 0.0056(6)
C4 0.0239(7) 0.0174(6) 0.0393(9) -0.0028(5) -0.0129(6) 0.0026(6)
C5 0.0187(7) 0.0204(7) 0.0333(8) -0.0010(5) -0.0080(6) -0.0072(6)
C6 0.0148(6) 0.0214(7) 0.0231(7) -0.0017(5) -0.0049(5) -0.0037(5)
C7 0.0170(6) 0.0225(7) 0.0211(7) -0.0046(5) -0.0021(5) 0.0018(5)
C8 0.0334(8) 0.0322(8) 0.0208(7) -0.0011(6) -0.0024(6) 0.0030(6)
C9 0.0332(8) 0.0394(9) 0.0178(7) -0.0019(7) -0.0002(6) -0.0035(6)
C10 0.0222(7) 0.0302(8) 0.0195(7) -0.0065(6) 0.0029(5) -0.0076(6)
C11 0.0368(9) 0.0291(8) 0.0276(8) -0.0056(6) 0.0054(7) -0.0087(6)
C12 0.0139(6) 0.0173(6) 0.0218(6) -0.0001(5) -0.0056(5) 0.0002(5)
C13 0.0186(6) 0.0180(6) 0.0236(7) -0.0041(5) -0.0055(5) 0.0016(5)
C14 0.0190(7) 0.0196(6) 0.0244(7) -0.0010(5) -0.0071(5) -0.0005(5)
C15 0.0159(6) 0.0225(7) 0.0227(7) 0.0009(5) -0.0047(5) 0.0025(5)
C16 0.0184(7) 0.0223(7) 0.0276(7) -0.0042(5) -0.0055(5) 0.0056(5)
C17 0.0177(6) 0.0180(6) 0.0269(7) -0.0034(5) -0.0072(5) 0.0012(5)
C18 0.0242(7) 0.0271(7) 0.0279(8) -0.0023(6) -0.0050(6) 0.0039(6)
C19 0.0116(6) 0.0210(6) 0.0164(6) -0.0038(5) -0.0022(5) -0.0020(5)
C20 0.0202(7) 0.0196(6) 0.0195(6) 0.0001(5) -0.0027(5) -0.0007(5)
C21 0.0243(7) 0.0214(7) 0.0205(7) -0.0006(5) -0.0028(5) -0.0055(5)
C22 0.0167(6) 0.0277(7) 0.0169(6) -0.0042(5) -0.0026(5) -0.0022(5)
C23 0.0257(7) 0.0223(7) 0.0224(7) -0.0004(5) -0.0078(5) 0.0012(5)
C24 0.0224(7) 0.0197(6) 0.0217(7) -0.0014(5) -0.0058(5) -0.0029(5)
C25 0.0239(7) 0.0272(7) 0.0206(7) -0.0008(6) -0.0027(5) -0.0022(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 S1 O3 . . 121.57(6) ?
O2 S1 N1 . . 108.74(6) ?
O3 S1 N1 . . 104.43(6) ?
O2 S1 C12 . . 109.39(6) ?
O3 S1 C12 . . 107.41(6) ?
N1 S1 C12 . . 103.85(6) ?
O5 S2 O4 . . 120.18(6) ?
O5 S2 N1 . . 106.78(6) ?
O4 S2 N1 . . 106.87(6) ?
O5 S2 C19 . . 108.34(6) ?
O4 S2 C19 . . 109.55(6) ?
N1 S2 C19 . . 103.90(6) ?
C7 O1 C10 . . 107.60(11) ?
C1 N1 S2 . . 117.35(9) ?
C1 N1 S1 . . 119.89(9) ?
S2 N1 S1 . . 122.51(7) ?
C6 C1 C2 . . 121.38(13) ?
C6 C1 N1 . . 117.08(12) ?
C2 C1 N1 . . 121.49(12) ?
C1 C2 C3 . . 116.84(13) ?
C1 C2 C7 . . 125.48(12) ?
C3 C2 C7 . . 117.67(13) ?
C4 C3 C2 . . 121.64(14) ?
C4 C3 H3 . . 119.2 ?
C2 C3 H3 . . 119.2 ?
C3 C4 C5 . . 120.66(14) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C6 C5 C4 . . 119.13(14) ?
C6 C5 H5 . . 120.4 ?
C4 C5 H5 . . 120.4 ?
C5 C6 C1 . . 120.35(14) ?
C5 C6 H6 . . 119.8 ?
C1 C6 H6 . . 119.8 ?
C8 C7 O1 . . 109.22(13) ?
C8 C7 C2 . . 131.86(14) ?
O1 C7 C2 . . 118.92(12) ?
C7 C8 C9 . . 106.68(14) ?
C7 C8 H8 . . 126.7 ?
C9 C8 H8 . . 126.7 ?
C10 C9 C8 . . 107.01(13) ?
C10 C9 H9 . . 126.5 ?
C8 C9 H9 . . 126.5 ?
C9 C10 O1 . . 109.49(13) ?
C9 C10 C11 . . 135.03(14) ?
O1 C10 C11 . . 115.47(13) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
H11D C11 H11E . . 109.5 ?
H11D C11 H11F . . 109.5 ?
H11E C11 H11F . . 109.5 ?
C17 C12 C13 . . 121.92(13) ?
C17 C12 S1 . . 120.72(11) ?
C13 C12 S1 . . 117.36(11) ?
C14 C13 C12 . . 119.13(13) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
C13 C14 C15 . . 119.42(13) ?
C13 C14 H14 . . 120.3 ?
C15 C14 H14 . . 120.3 ?
C14 C15 C16 . . 120.97(14) ?
C14 C15 C18 . . 118.91(14) ?
C16 C15 C18 . . 120.11(13) ?
C17 C16 C15 . . 119.79(13) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C12 . . 118.71(13) ?
C16 C17 H17 . . 120.6 ?
C12 C17 H17 . . 120.6 ?
N2 C18 C15 . . 177.81(17) ?
C24 C19 C20 . . 122.18(13) ?
C24 C19 S2 . . 119.24(10) ?
C20 C19 S2 . . 118.57(10) ?
C21 C20 C19 . . 119.19(13) ?
C21 C20 H20 . . 120.4 ?
C19 C20 H20 . . 120.4 ?
C20 C21 C22 . . 119.10(13) ?
C20 C21 H21 . . 120.5 ?
C22 C21 H21 . . 120.5 ?
C23 C22 C21 . . 121.32(13) ?
C23 C22 C25 . . 120.03(13) ?
C21 C22 C25 . . 118.65(13) ?
C24 C23 C22 . . 119.37(13) ?
C24 C23 H23 . . 120.3 ?
C22 C23 H23 . . 120.3 ?
C19 C24 C23 . . 118.81(13) ?
C19 C24 H24 . . 120.6 ?
C23 C24 H24 . . 120.6 ?
N3 C25 C22 . . 179.03(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O2 . 1.4253(10) ?
S1 O3 . 1.4287(10) ?
S1 N1 . 1.6914(11) ?
S1 C12 . 1.7657(14) ?
S2 O5 . 1.4262(10) ?
S2 O4 . 1.4277(10) ?
S2 N1 . 1.6807(11) ?
S2 C19 . 1.7625(13) ?
O1 C7 . 1.3699(17) ?
O1 C10 . 1.3711(17) ?
N1 C1 . 1.4484(16) ?
N2 C18 . 1.148(2) ?
N3 C25 . 1.147(2) ?
C1 C6 . 1.3979(19) ?
C1 C2 . 1.4062(19) ?
C2 C3 . 1.408(2) ?
C2 C7 . 1.459(2) ?
C3 C4 . 1.382(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.392(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.385(2) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.359(2) ?
C8 C9 . 1.427(2) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.348(2) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.484(2) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C11 H11D . 0.9800 ?
C11 H11E . 0.9800 ?
C11 H11F . 0.9800 ?
C12 C17 . 1.3895(19) ?
C12 C13 . 1.3946(19) ?
C13 C14 . 1.385(2) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.393(2) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.398(2) ?
C15 C18 . 1.443(2) ?
C16 C17 . 1.386(2) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C19 C24 . 1.3863(19) ?
C19 C20 . 1.3877(19) ?
C20 C21 . 1.384(2) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.396(2) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.395(2) ?
C22 C25 . 1.4442(19) ?
C23 C24 . 1.387(2) ?
C23 H23 . 0.9500 ?
C24 H24 . 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
C4 H4 O2 1_565 0.95 2.56 3.3639(17) 142 yes
C6 H6 O5 2_666 0.95 2.56 3.3744(17) 143.3 yes
C11 H11B N3 2_655 0.98 2.67 3.616(2) 163 yes
C13 H13 O3 . 0.95 2.56 2.9146(18) 102 no
C16 H16 O4 2_656 0.95 2.55 3.2115(18) 127 yes
C21 H21 N3 2_655 0.95 2.54 3.433(2) 156 yes
C24 H24 O5 . 0.95 2.59 2.9371(18) 102 no
C14 H14 Cg2 2_766 0.95 2.85 3.4945(16) 126 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
O5 S2 N1 C1 . . . . -33.62(11) ?
O4 S2 N1 C1 . . . . -163.42(10) ?
C19 S2 N1 C1 . . . . 80.78(11) ?
O5 S2 N1 S1 . . . . 140.59(8) ?
O4 S2 N1 S1 . . . . 10.79(9) ?
C19 S2 N1 S1 . . . . -105.01(8) ?
O2 S1 N1 C1 . . . . -145.42(10) ?
O3 S1 N1 C1 . . . . -14.26(11) ?
C12 S1 N1 C1 . . . . 98.17(11) ?
O2 S1 N1 S2 . . . . 40.51(9) ?
O3 S1 N1 S2 . . . . 171.67(7) ?
C12 S1 N1 S2 . . . . -75.89(9) ?
S2 N1 C1 C6 . . . . 77.49(14) ?
S1 N1 C1 C6 . . . . -96.87(13) ?
S2 N1 C1 C2 . . . . -99.91(13) ?
S1 N1 C1 C2 . . . . 85.72(14) ?
C6 C1 C2 C3 . . . . -0.1(2) ?
N1 C1 C2 C3 . . . . 177.24(12) ?
C6 C1 C2 C7 . . . . -178.78(13) ?
N1 C1 C2 C7 . . . . -1.5(2) ?
C1 C2 C3 C4 . . . . -0.4(2) ?
C7 C2 C3 C4 . . . . 178.39(13) ?
C2 C3 C4 C5 . . . . 0.6(2) ?
C3 C4 C5 C6 . . . . -0.3(2) ?
C4 C5 C6 C1 . . . . -0.2(2) ?
C2 C1 C6 C5 . . . . 0.4(2) ?
N1 C1 C6 C5 . . . . -177.05(12) ?
C10 O1 C7 C8 . . . . -0.07(16) ?
C10 O1 C7 C2 . . . . 179.71(12) ?
C1 C2 C7 C8 . . . . 158.84(16) ?
C3 C2 C7 C8 . . . . -19.9(2) ?
C1 C2 C7 O1 . . . . -20.9(2) ?
C3 C2 C7 O1 . . . . 160.40(12) ?
O1 C7 C8 C9 . . . . 0.29(17) ?
C2 C7 C8 C9 . . . . -179.45(15) ?
C7 C8 C9 C10 . . . . -0.40(19) ?
C8 C9 C10 O1 . . . . 0.37(18) ?
C8 C9 C10 C11 . . . . -178.47(17) ?
C7 O1 C10 C9 . . . . -0.20(16) ?
C7 O1 C10 C11 . . . . 178.89(13) ?
O2 S1 C12 C17 . . . . -16.82(13) ?
O3 S1 C12 C17 . . . . -150.62(11) ?
N1 S1 C12 C17 . . . . 99.12(12) ?
O2 S1 C12 C13 . . . . 163.63(10) ?
O3 S1 C12 C13 . . . . 29.83(12) ?
N1 S1 C12 C13 . . . . -80.43(11) ?
C17 C12 C13 C14 . . . . -2.4(2) ?
S1 C12 C13 C14 . . . . 177.14(10) ?
C12 C13 C14 C15 . . . . 1.5(2) ?
C13 C14 C15 C16 . . . . 0.8(2) ?
C13 C14 C15 C18 . . . . -178.59(13) ?
C14 C15 C16 C17 . . . . -2.2(2) ?
C18 C15 C16 C17 . . . . 177.20(13) ?
C15 C16 C17 C12 . . . . 1.3(2) ?
C13 C12 C17 C16 . . . . 1.0(2) ?
S1 C12 C17 C16 . . . . -178.51(10) ?
O5 S2 C19 C24 . . . . 23.09(13) ?
O4 S2 C19 C24 . . . . 155.90(11) ?
N1 S2 C19 C24 . . . . -90.20(12) ?
O5 S2 C19 C20 . . . . -157.37(11) ?
O4 S2 C19 C20 . . . . -24.55(13) ?
N1 S2 C19 C20 . . . . 89.35(11) ?
C24 C19 C20 C21 . . . . -0.5(2) ?
S2 C19 C20 C21 . . . . 180.00(11) ?
C19 C20 C21 C22 . . . . 1.6(2) ?
C20 C21 C22 C23 . . . . -1.9(2) ?
C20 C21 C22 C25 . . . . 177.80(13) ?
C21 C22 C23 C24 . . . . 1.0(2) ?
C25 C22 C23 C24 . . . . -178.67(13) ?
C20 C19 C24 C23 . . . . -0.4(2) ?
S2 C19 C24 C23 . . . . 179.11(11) ?
C22 C23 C24 C19 . . . . 0.2(2) ?
_cod_database_fobs_code 2022825