#------------------------------------------------------------------------------
#$Date: 2025-03-08 05:03:29 +0200 (Sat, 08 Mar 2025) $
#$Revision: 298344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312782.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_2312782
loop_
_publ_author_name
'Lozinšek, Matic'
_publ_section_title
;
Single-crystal structure of the spicy capsaicin.
;
_journal_coeditor_code OC3025
_journal_issue 4
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229625001706
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C18 H27 N O3'
_chemical_formula_moiety 'C18 H27 N O3'
_chemical_formula_sum 'C18 H27 N O3'
_chemical_formula_weight 305.40
_chemical_name_common
;
trans-8-Methyl-N-vanillylnon-6-enamide
;
_chemical_name_systematic
;
(6E)-N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
;
_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 difmap
_atom_sites_solution_primary iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 94.035(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.2165(3)
_cell_length_b 14.7791(4)
_cell_length_c 9.4719(2)
_cell_measurement_reflns_used 5220
_cell_measurement_temperature 100.00(13)
_cell_measurement_theta_max 73.0130
_cell_measurement_theta_min 3.6160
_cell_volume 1705.90(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2018)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009),
Mercury (Macrae et al., 2020) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature 100.00(13)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku XtaLAB Synergy-S Dualflex diffractometer with an Eiger2 R CdTe 1M
detector
;
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0536
_diffrn_reflns_av_unetI/netI 0.0388
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 18993
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 76.123
_diffrn_reflns_theta_min 3.627
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 0.638
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.68325
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2024)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.189
_exptl_crystal_description plank
_exptl_crystal_F_000 664
_exptl_crystal_size_max 0.075
_exptl_crystal_size_mid 0.063
_exptl_crystal_size_min 0.027
_refine_diff_density_max 0.203
_refine_diff_density_min -0.211
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.038
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 307
_refine_ls_number_reflns 3508
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.038
_refine_ls_R_factor_all 0.0662
_refine_ls_R_factor_gt 0.0444
_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^)+(0.0432P)^2^+0.8148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1014
_refine_ls_wR_factor_ref 0.1115
_reflns_number_gt 2644
_reflns_number_total 3508
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file oc3025.cif
_cod_data_source_block I
_cod_original_cell_volume 1705.89(8)
_cod_database_code 2312782
_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 0.954
_shelx_estimated_absorpt_t_max 0.983
_shelx_hkl_file
;
0 0 1 1.78 5.73 2
0 0 2 30.24 13.48 2
0 0 -2 48.20 11.55 36
0 0 3 4.94 16.17 2
0 0 -3 -1.45 15.53 36
0 0 3 9.05 20.82 34
0 0 -4 883.97 43.73 36
0 0 4 958.21 45.41 38
0 0 4 905.42 45.68 42
0 0 4 913.20 45.66 2
0 0 5 -19.26 23.05 2
0 0 -5 -3.57 18.47 36
0 0 5 -1.69 22.77 42
0 0 5 -4.92 23.31 38
0 0 6 308.80 21.83 8
0 0 6 335.14 21.35 39
0 0 -6 422.10 30.42 36
0 0 6 349.72 32.50 42
0 0 6 336.88 33.00 38
0 0 6 345.50 21.28 14
0 0 6 381.43 33.05 2
0 0 6 366.36 22.19 22
0 0 6 322.56 20.47 19
0 0 7 1.37 15.77 14
0 0 7 -9.95 30.36 38
0 0 7 21.08 28.95 42
0 0 7 0.69 16.79 27
0 0 7 2.71 15.62 19
0 0 7 -9.33 28.71 2
0 0 8 472.92 39.23 2
0 0 8 459.76 29.20 27
0 0 8 444.53 28.96 14
0 0 9 17.55 26.46 2
0 0 -9 -17.33 29.81 4
0 0 9 7.88 18.44 14
0 0 9 -2.77 19.34 27
0 0 10 61.31 14.70 5
0 0 10 21.60 14.74 13
0 0 10 45.03 17.53 14
0 0 10 42.46 17.75 27
0 0 11 6.49 12.91 14
0 0 11 -11.72 11.97 5
0 1 0 1.48 3.10 37
0 1 0 0.35 3.81 9
0 1 1 2557.05 103.97 2
0 1 1 2526.91 104.40 34
0 -1 1 2514.45 104.18 38
0 -1 -1 2559.56 104.41 36
0 1 2 6443.37 265.37 10
0 1 2 6493.19 267.10 2
0 -1 -2 6707.52 267.17 36
0 1 2 6521.05 267.82 34
0 1 2 6740.04 266.27 35
0 1 3 2901.34 123.54 2
0 -1 -3 2969.94 123.66 36
0 1 3 2991.26 125.09 34
0 1 4 67.94 20.80 2
0 1 4 70.12 19.77 42
0 -1 4 100.63 21.14 38
0 -1 4 85.00 19.81 42
0 -1 4 69.43 9.61 39
0 1 -4 68.39 13.93 36
0 -1 -4 66.35 19.15 36
0 1 5 36.62 22.99 2
0 1 -5 34.87 16.91 36
0 -1 -5 30.10 21.82 36
0 -1 5 26.70 22.69 42
0 -1 5 28.37 8.93 39
0 -1 5 3.83 23.56 38
0 1 5 15.66 23.20 42
0 1 6 236.92 18.07 8
0 1 6 229.85 29.23 2
0 1 6 249.48 28.60 42
0 -1 6 209.32 13.81 39
0 1 6 246.96 31.34 38
0 -1 6 226.68 30.38 38
0 -1 6 234.68 28.55 42
0 1 -6 178.46 23.11 36
0 -1 -6 245.32 28.49 36
0 -1 6 228.43 17.29 14
0 -1 6 217.29 18.52 22
0 -1 6 230.62 16.42 19
0 1 6 208.91 17.10 19
0 1 7 131.11 16.48 39
0 -1 7 155.95 31.63 38
0 1 7 134.81 33.50 38
0 1 7 120.77 28.12 42
0 -1 -7 107.74 27.51 36
0 -1 7 98.34 18.26 27
0 1 7 116.87 17.63 27
0 1 7 118.18 16.61 19
0 1 7 124.33 29.39 2
0 1 7 117.25 18.17 14
0 -1 7 140.87 17.89 14
0 1 8 62.66 18.19 14
0 -1 8 110.61 19.33 14
0 1 8 101.28 31.21 38
0 1 8 113.26 19.85 27
0 -1 8 91.85 19.81 27
0 1 8 93.05 18.88 19
0 1 8 95.90 29.96 2
0 1 9 297.56 34.16 2
0 1 -9 307.60 38.02 4
0 -1 9 340.85 24.88 14
0 1 9 289.71 24.54 14
0 1 9 343.31 24.70 27
0 -1 9 334.41 25.19 27
0 1 10 306.71 21.19 5
0 -1 10 277.05 20.51 13
0 1 10 304.44 21.93 14
0 -1 10 275.80 22.66 14
0 -1 10 295.46 22.52 27
0 1 10 300.83 22.40 27
0 1 11 18.91 9.64 13
0 -1 11 15.81 12.71 14
0 1 11 3.77 12.40 14
0 1 11 11.67 11.12 5
0 2 0 92.10 9.21 37
0 -2 0 105.29 12.56 36
0 2 0 82.17 10.59 9
0 2 1 -7.03 12.45 9
0 -2 1 7.52 7.34 2
0 2 1 0.09 7.42 2
0 -2 1 8.87 10.20 34
0 2 1 8.95 10.07 34
0 -2 257219.60 2318.51 2
0 2 257354.00 2318.54 2
0 -2 257983.50 2318.99 34
0 2 257090.40 2318.96 34
0 2 257409.80 2318.47 35
0 -2 -256523.40 2319.11 36
0 2 313079.00 538.22 10
0 -2 313210.80 540.69 2
0 2 313464.30 540.71 2
0 -2 -313254.30 541.17 36
0 2 313623.60 540.81 42
0 -2 313394.90 540.84 42
0 2 313385.00 539.70 35
0 2 313327.80 541.72 34
0 -2 4 406.13 26.80 2
0 2 4 357.78 27.29 2
0 2 4 380.40 27.01 42
0 -2 -4 378.48 28.84 36
0 2 5 26.53 21.91 2
0 -2 5 30.93 23.12 2
0 -2 5 33.82 23.99 38
0 2 5 1.67 22.08 42
0 -2 -5 21.93 23.65 36
0 2 -5 16.39 13.65 36
0 -2 6 206.46 18.03 8
0 2 6 207.29 18.05 8
0 -2 6 181.64 29.43 2
0 2 6 232.97 27.68 2
0 2 6 181.91 28.31 42
0 2 6 181.62 30.32 38
0 2 -6 201.47 21.67 36
0 -2 -6 200.55 29.18 36
0 -2 6 193.09 17.20 22
0 2 6 185.61 16.57 19
0 2 7 587.60 42.77 42
0 -2 -7 628.15 43.98 36
0 -2 7 590.15 43.70 42
0 2 7 663.18 46.78 38
0 2 7 632.04 34.11 14
0 2 7 723.85 44.73 2
0 -2 7 717.77 45.65 2
0 2 7 634.70 34.42 27
0 -2 7 646.83 33.45 22
0 2 7 711.19 34.44 19
0 2 8 133.76 20.20 14
0 2 8 152.38 33.06 38
0 2 8 127.46 20.12 27
0 2 8 146.60 19.87 19
0 2 8 131.57 30.45 2
0 -2 8 109.52 28.46 2
0 -2 9 244.76 29.71 2
0 2 9 157.48 30.06 2
0 -2 -9 194.89 33.88 4
0 2 -9 211.73 35.16 4
0 2 9 291.37 22.50 27
0 -2 9 237.61 20.57 13
0 2 9 230.47 21.68 14
0 2 10 50.31 15.14 5
0 -2 10 44.21 14.59 5
0 2 10 20.85 16.48 27
0 -2 10 51.47 14.15 13
0 2 10 61.53 16.61 14
0 2 11 14.91 11.11 5
0 -2 11 3.77 10.52 5
0 2 11 -1.17 11.68 14
0 2 11 1.03 9.98 13
0 3 0 -14.04 12.23 9
0 3 0 -2.28 10.50 37
0 -3 0 -22.01 16.42 36
0 -3 1 9.46 7.24 42
0 3 1 11.96 7.18 42
0 3 1 8.70 13.73 37
0 3 1 -2.59 7.34 2
0 -3 1 7.63 7.02 2
0 3 1 4.72 14.77 9
0 3 219918.60 819.01 35
0 -3 220189.20 818.33 2
0 3 220147.50 818.32 2
0 3 220134.50 819.39 37
0 -3 -220262.50 819.88 36
0 3 220300.70 818.39 42
0 -3 220273.40 818.39 42
0 3 3 1713.72 74.39 35
0 -3 3 1737.47 74.39 2
0 3 3 1745.12 74.46 2
0 3 3 1713.48 74.32 42
0 -3 3 1699.37 74.35 42
0 -3 -3 1710.16 77.06 36
0 -3 -4 55.33 24.52 36
0 -3 4 30.30 18.40 42
0 3 4 39.70 18.14 42
0 -3 4 23.70 19.09 2
0 3 4 18.81 18.66 2
0 3 5 378.18 29.86 42
0 -3 5 334.91 30.16 42
0 -3 -5 392.74 33.00 36
0 -3 5 387.26 29.79 2
0 3 5 359.75 28.40 2
0 3 6 46.24 25.61 2
0 -3 6 52.36 25.81 2
0 -3 6 83.84 26.27 42
0 3 6 63.57 23.69 42
0 -3 -6 43.19 29.62 36
0 -3 6 48.94 13.62 14
0 3 6 50.23 11.48 29
0 -3 6 58.05 13.48 22
0 -3 6 30.80 15.23 8
0 3 6 52.02 15.90 8
0 3 7 356.41 33.25 2
0 -3 7 349.01 34.74 2
0 -3 7 348.58 36.39 42
0 3 7 364.84 37.39 38
0 3 7 333.72 34.48 42
0 -3 -7 321.68 35.92 36
0 3 7 326.13 23.47 14
0 -3 7 385.91 24.16 14
0 3 7 359.52 24.61 27
0 3 7 383.10 21.15 29
0 -3 7 348.38 24.29 27
0 -3 7 361.93 23.04 22
0 3 7 395.93 24.57 19
0 -3 8 14.36 17.00 14
0 -3 8 13.81 15.27 13
0 3 8 5.68 17.68 14
0 3 8 31.61 29.33 38
0 -3 8 16.70 13.96 28
0 -3 8 2.30 16.53 27
0 3 8 4.55 17.61 27
0 3 8 22.52 17.18 19
0 3 -8 -19.49 30.07 4
0 3 8 1.82 27.06 2
0 -3 -8 -2.13 31.02 4
0 -3 8 6.71 28.00 2
0 -3 9 338.55 22.93 13
0 3 9 302.94 23.95 14
0 -3 9 390.26 25.55 14
0 3 9 353.55 23.35 5
0 -3 9 330.68 23.98 5
0 3 9 334.71 24.66 19
0 -3 9 338.67 25.08 27
0 3 9 327.42 24.10 27
0 3 10 -11.03 13.89 5
0 -3 10 0.27 14.44 5
0 -3 10 -17.87 12.99 13
0 -3 10 20.91 16.06 14
0 3 10 -0.58 15.22 14
0 3 11 168.89 12.77 13
0 3 11 206.53 14.01 14
0 -3 -11 171.87 16.37 31
0 4 0 6455.37 269.23 9
0 4 0 6724.49 269.15 37
0 4 -1 5.42 12.96 37
0 4 1 0.08 6.32 42
0 4 1 -12.21 15.91 37
0 -4 1 10.99 5.89 42
0 4 1 -12.92 17.94 9
0 4 -1 -17.70 13.78 9
0 4 1 -4.28 6.53 2
0 -4 1 -6.22 5.64 2
0 4 2 3095.29 123.92 2
0 -4 2 3112.05 123.81 2
0 -4 -2 2945.06 127.92 36
0 4 2 2893.84 123.80 42
0 4 2 2969.76 126.28 37
0 -4 2 2944.10 123.90 42
0 -4 3 4.57 13.96 2
0 4 3 3.40 14.61 2
0 4 3 5.89 14.64 42
0 -4 3 9.15 14.83 42
0 4 3 -16.66 18.37 35
0 -4 -3 16.88 24.30 36
0 -4 4 2722.23 117.13 42
0 -4 -4 2810.16 120.30 36
0 4 4 2941.81 117.11 42
0 4 4 2755.38 116.84 2
0 -4 4 2720.25 116.72 2
0 4 4 2650.48 113.01 10
0 4 4 2811.75 116.58 35
0 -4 5 5498.16 236.43 42
0 4 5 5829.73 236.28 42
0 -4 -5 5596.37 238.62 36
0 4 5 5733.53 236.08 2
0 -4 5 5650.23 236.26 2
0 4 6 127.88 25.33 42
0 -4 6 101.50 26.86 42
0 -4 -6 157.94 32.92 36
0 4 6 128.03 16.97 15
0 -4 6 137.82 15.48 14
0 -4 6 114.97 13.95 13
0 4 6 125.99 13.88 29
0 4 6 103.18 15.30 27
0 -4 6 106.08 15.46 27
0 -4 6 116.31 14.29 22
0 -4 6 96.40 25.70 2
0 4 6 137.17 25.80 2
0 4 7 11.44 31.15 38
0 -4 -7 0.94 31.62 36
0 -4 7 7.47 13.34 28
0 -4 7 4.41 15.60 27
0 4 7 8.78 15.80 27
0 4 7 -5.18 12.93 29
0 -4 7 6.74 25.50 2
0 4 7 23.16 24.88 2
0 -4 7 -12.32 14.80 22
0 -4 7 9.26 15.02 14
0 -4 7 0.94 13.24 13
0 4 7 1.35 15.85 14
0 4 8 144.95 18.32 27
0 -4 8 166.36 16.78 28
0 -4 8 189.79 19.56 27
0 4 8 188.61 32.75 38
0 4 8 126.40 22.80 39
0 -4 8 150.79 29.57 2
0 -4 -8 128.25 29.84 4
0 4 8 176.79 27.16 2
0 4 -8 95.47 30.46 4
0 4 8 199.65 19.93 14
0 -4 8 164.25 19.23 14
0 -4 8 162.31 17.29 13
0 4 9 10.70 16.67 27
0 -4 9 29.48 10.95 28
0 -4 9 21.66 17.54 27
0 4 9 38.47 17.12 19
0 -4 9 15.15 15.76 5
0 4 9 56.59 14.87 5
0 -4 9 23.39 16.84 14
0 -4 9 35.56 14.61 13
0 4 9 14.51 16.20 14
0 -4 10 572.15 27.69 5
0 4 10 532.42 27.29 5
0 -4 10 566.36 28.84 14
0 -4 10 475.79 26.83 13
0 4 10 517.70 27.86 14
0 -4 -11 29.42 13.70 31
0 4 11 28.30 8.68 13
0 4 11 21.84 9.46 14
0 5 0 4.38 16.50 9
0 5 0 5.18 14.61 37
0 5 -1 1134.08 44.82 9
0 5 1 1145.17 46.88 9
0 -5 -1 1010.54 40.08 1
0 -5 -1 1056.46 40.19 4
0 -5 -1 1218.23 50.71 36
0 5 1 1257.93 46.32 37
0 5 -1 1255.89 45.01 37
0 5 -2 1875.65 82.24 9
0 5 2 1967.75 81.28 2
0 -5 2 1928.78 80.97 2
0 -5 2 1913.53 81.14 42
0 5 2 2028.13 85.41 37
0 5 -2 2046.70 83.07 37
0 5 2 1951.04 81.26 42
0 -5 -2 1952.43 87.81 36
0 -5 -3 9.61 27.39 36
0 5 3 8.16 21.16 35
0 5 3 15.62 13.77 2
0 -5 3 12.84 12.93 2
0 -5 3 7.96 12.99 42
0 5 3 10.77 13.08 42
0 5 4 9743.98 388.02 35
0 -5 -4 9623.86 391.26 36
0 5 4 9519.86 387.41 42
0 -5 4 9640.62 387.73 42
0 5 4 8839.88 384.95 10
0 5 410002.80 387.47 2
0 -5 4 9573.26 387.39 2
0 -5 5 2532.69 111.98 42
0 -5 -5 2768.00 117.10 36
0 5 5 2537.50 111.58 42
0 5 5 2486.82 107.12 15
0 5 5 2524.63 107.63 19
0 -5 5 2705.14 111.97 2
0 5 5 2691.88 111.80 2
0 5 6 76.65 23.10 42
0 -5 6 95.72 25.01 42
0 -5 -6 71.13 33.85 36
0 5 6 97.14 16.37 15
0 -5 6 91.22 13.91 14
0 -5 6 87.67 13.20 13
0 -5 6 93.14 14.49 28
0 5 6 82.31 13.75 29
0 5 6 78.04 14.52 27
0 -5 -6 90.63 15.30 26
0 -5 6 89.39 14.92 27
0 -5 6 67.36 13.17 22
0 5 6 100.33 23.65 2
0 -5 6 95.87 25.04 2
0 -5 -7 144.21 35.51 36
0 5 7 149.27 17.35 27
0 -5 7 148.57 18.23 27
0 -5 7 143.41 17.22 28
0 5 7 168.84 15.71 29
0 -5 7 156.36 27.90 2
0 5 7 157.38 25.80 2
0 5 -7 115.55 26.76 4
0 -5 -7 144.66 29.77 4
0 -5 7 126.95 15.40 22
0 -5 7 147.34 17.48 14
0 -5 7 140.44 16.11 13
0 5 7 126.39 17.63 14
0 5 8 26.76 27.90 38
0 -5 8 26.13 16.33 27
0 5 8 35.05 15.75 27
0 -5 8 19.55 14.18 28
0 -5 8 36.95 14.99 13
0 -5 8 32.43 16.16 14
0 5 8 18.01 15.30 14
0 -5 -8 61.28 27.31 4
0 5 -8 7.99 25.30 4
0 5 8 32.14 23.57 2
0 -5 8 36.79 24.60 2
0 5 8 24.75 14.12 5
0 -5 8 27.62 15.08 5
0 -5 9 208.25 17.88 5
0 5 9 176.75 17.22 5
0 -5 9 194.55 19.79 27
0 5 9 228.93 19.11 27
0 -5 9 234.26 18.43 13
0 -5 9 201.93 19.91 14
0 5 10 15.34 11.28 5
0 -5 10 5.45 11.86 5
0 5 10 23.67 12.38 14
0 -5 -11 68.70 13.51 31
0 5 11 36.09 8.80 13
0 6 0 58.20 17.71 37
0 6 0 61.82 17.95 9
0 -6 0 64.87 10.29 11
0 6 -1 1284.34 55.17 37
0 6 1 1358.60 56.73 37
0 -6 -1 1274.16 61.69 36
0 6 -1 1211.38 55.24 9
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-13 -3 -1 -4.37 14.90 6
-13 3 -1 20.98 14.69 6
13 3 1 10.92 18.82 7
13 -3 1 -2.78 20.83 7
-13 -3 -1 4.29 14.54 30
-13 -3 -2 53.53 15.87 16
13 3 2 50.43 18.53 7
13 -3 2 37.49 20.17 7
-13 -3 -2 47.48 12.82 30
-13 3 -2 47.79 12.69 30
-13 -3 -3 16.10 13.83 16
-13 -3 -3 9.91 14.16 32
-13 -3 -4 7.06 11.02 16
-13 -3 -4 5.11 12.33 32
-13 3 -4 -6.62 9.48 16
13 -3 5 53.54 11.03 8
13 3 5 51.30 11.23 8
13 -4 -6 23.44 13.49 23
13 -4 -6 13.35 10.29 7
13 -4 -5 37.27 17.35 23
13 4 -5 12.76 13.57 7
13 -4 -5 -0.21 14.60 7
13 -4 -4 21.46 19.21 23
13 4 -4 12.69 16.76 7
13 -4 -4 -2.67 17.03 7
-13 4 4 23.16 12.93 25
13 4 -3 17.22 14.74 23
13 4 -3 34.48 18.09 7
13 -4 -3 28.33 18.98 7
-13 4 3 16.13 13.82 25
-13 -4 3 14.12 13.76 30
-13 -4 2 16.01 11.44 16
13 4 -2 44.80 18.68 7
13 -4 -2 35.95 20.04 7
-13 -4 2 27.59 13.01 6
-13 4 2 41.04 12.78 6
-13 4 2 25.75 13.83 25
-13 -4 1 233.23 17.81 16
-13 4 1 223.41 16.63 25
-13 -4 1 254.19 19.56 30
13 -4 -1 204.99 24.03 23
13 -4 -1 220.61 23.51 7
-13 -4 1 203.31 17.29 6
-13 4 1 197.11 17.41 6
13 4 -1 252.81 22.11 7
-13 -4 0 19.85 14.89 16
-13 -4 0 16.36 12.81 32
-13 -4 0 25.41 15.30 30
13 -4 0 -11.16 20.34 23
-13 -4 0 20.30 13.64 6
-13 4 0 26.06 13.70 6
13 4 0 -6.93 18.33 7
13 -4 0 23.21 19.28 7
-13 -4 -1 158.16 15.92 30
13 4 1 123.72 15.90 15
-13 -4 -1 148.91 15.86 32
-13 -4 -1 139.04 15.17 6
-13 4 -1 97.66 15.41 6
13 4 1 120.04 19.50 7
13 -4 1 157.41 20.77 7
-13 -4 -2 22.44 14.93 16
-13 4 -2 26.90 11.72 30
13 -4 2 1.60 14.33 22
-13 -4 -2 17.42 12.81 6
-13 4 -2 3.80 12.55 6
13 4 2 16.68 16.45 7
13 -4 2 30.99 18.27 7
-13 -4 -2 27.14 14.03 32
-13 -4 -3 26.56 13.57 32
13 -4 3 22.54 13.01 22
-13 -4 -3 21.00 13.47 16
-13 4 -4 39.41 9.02 16
13 -4 4 38.74 11.39 22
-13 -4 -4 90.82 11.30 16
-13 -4 -4 93.56 12.66 32
13 -5 -6 9.12 11.57 23
13 5 -5 -3.90 10.30 7
13 5 -4 46.06 13.43 7
13 -5 -4 26.16 14.61 7
-13 5 4 20.18 12.35 25
13 -5 -3 62.81 19.47 23
13 5 -3 55.31 15.08 7
13 -5 -3 52.58 16.35 7
-13 5 3 41.47 13.56 25
13 -5 -2 1.19 19.13 23
13 5 -2 -1.50 15.51 7
13 -5 -2 3.60 17.09 7
-13 5 2 10.32 12.55 25
-13 -5 1 -2.41 13.00 16
13 -5 -1 -19.37 19.35 23
-13 -5 1 -4.09 11.59 6
-13 5 1 -9.31 11.49 6
13 5 -1 10.33 15.69 7
13 -5 -1 4.30 17.19 7
-13 5 1 -5.90 11.91 25
-13 -5 0 -12.34 14.39 16
13 -5 0 -30.11 18.80 23
-13 -5 0 -14.49 11.59 6
-13 5 0 2.75 11.64 6
13 5 0 18.79 16.04 7
13 -5 0 21.21 17.22 7
13 5 1 -3.15 14.91 15
13 -5 1 22.53 15.37 22
-13 -5 -1 13.61 11.59 6
-13 5 -1 14.44 11.53 6
13 5 1 -4.57 15.26 7
13 -5 1 11.46 16.48 7
-13 -5 -1 21.11 13.14 32
-13 -5 -2 40.09 13.62 32
-13 -5 -2 60.21 14.88 16
-13 -5 -3 39.88 12.96 32
-13 -5 -3 52.46 13.09 16
13 -5 3 8.27 13.62 22
-13 -5 -4 56.15 11.04 32
13 -5 4 36.13 10.64 22
-13 -5 -4 46.36 10.04 16
13 -6 -5 -2.00 14.07 23
13 -6 -4 166.82 19.32 23
-13 6 4 227.92 15.41 25
13 -6 -3 203.39 19.86 23
-13 6 3 200.08 15.78 25
13 -6 -2 13.05 17.41 23
13 6 -2 23.29 12.58 7
-13 6 2 24.52 12.11 25
-13 -6 1 24.83 12.09 16
-13 6 1 44.52 11.51 25
13 -6 -1 46.69 17.65 23
13 6 -1 39.30 12.46 7
-13 -6 0 -9.93 13.26 16
-13 -6 0 1.46 11.22 32
13 -6 0 -5.17 15.29 23
13 6 0 6.52 12.65 7
13 6 1 -5.58 14.24 15
-13 -6 -1 20.23 12.22 32
13 -6 1 28.72 15.26 22
13 6 1 3.69 11.79 7
-13 -6 -2 228.65 16.08 32
13 -6 2 152.24 17.88 22
-13 -6 -2 249.35 17.00 16
13 6 2 184.36 15.96 15
-13 -6 -3 137.46 13.46 16
13 -6 3 98.62 13.54 22
-13 -6 -4 77.10 9.88 32
-13 -6 -4 67.57 8.85 16
13 -7 -4 69.85 14.58 23
-13 7 4 122.77 11.77 25
13 -7 -3 61.31 14.28 23
-13 7 3 68.61 12.10 25
-13 7 2 7.07 10.78 25
13 -7 -2 -4.92 13.59 11
-13 7 1 62.72 10.45 25
-13 -7 1 50.78 11.26 16
13 -7 -1 40.42 14.73 11
-13 -7 0 -11.42 12.34 16
13 -7 0 4.59 13.70 11
13 7 0 3.28 14.84 15
13 -7 1 25.08 14.47 22
-13 -7 -1 34.25 11.39 32
13 7 1 31.38 14.13 15
-13 -7 -2 74.75 11.91 32
13 7 2 27.61 12.58 15
-13 -7 -2 71.26 12.81 16
13 -7 2 58.80 14.65 22
-13 -7 -3 5.26 10.55 16
13 -7 3 4.10 10.79 22
-13 8 4 14.29 8.99 25
-13 8 3 20.18 10.05 25
-13 8 2 95.63 10.86 25
-13 8 1 37.32 8.53 25
-13 -8 0 154.76 13.64 16
13 8 0 190.53 16.59 15
13 8 1 189.70 15.77 15
-13 -8 -1 213.68 14.63 16
13 8 2 134.48 12.17 15
-13 -8 -2 162.76 12.86 16
-13 9 3 10.97 7.85 25
-13 9 2 184.35 11.37 25
13 9 -1 21.45 12.60 15
13 -9 0 25.28 12.13 22
13 9 1 -17.03 10.58 15
13 -9 1 -19.81 11.20 22
14 0 -5 18.58 13.98 7
14 0 -5 25.53 11.19 23
-14 0 4 70.55 9.95 30
14 0 -4 67.65 17.44 7
14 0 -4 58.31 15.36 23
-14 0 3 -10.53 11.91 30
14 0 -3 -0.48 16.74 23
14 0 -3 -2.96 17.93 7
14 0 -2 52.74 18.92 23
14 0 -2 90.12 19.05 7
-14 0 2 66.61 13.20 6
-14 0 1 -26.05 14.16 30
-14 0 1 -9.65 12.29 16
14 0 -1 0.83 18.65 23
-14 0 1 -3.89 12.95 6
14 0 -1 -8.91 18.97 7
-14 0 0 60.36 13.45 6
14 0 0 38.47 19.35 7
-14 0 0 22.71 13.73 16
-14 0 0 56.32 13.94 30
-14 0 -1 -3.58 11.84 30
-14 0 -1 25.86 12.84 6
14 0 1 34.97 18.00 7
-14 0 -2 130.62 11.24 30
-14 0 -2 146.85 14.46 16
14 0 2 116.02 18.36 7
-14 0 -3 -12.16 10.64 16
-14 0 -4 -4.16 8.80 32
14 1 -5 10.62 13.20 7
14 -1 -5 22.63 11.99 23
-14 -1 4 37.46 9.22 30
-14 1 4 37.31 9.49 30
14 1 -4 46.88 16.72 7
14 1 -4 38.38 14.07 23
14 -1 -4 63.61 15.37 23
-14 -1 3 8.12 11.44 30
-14 1 3 29.62 12.01 30
14 1 -3 14.52 16.13 23
14 -1 -3 22.54 18.00 23
14 1 -3 15.97 17.85 7
14 -1 -2 181.66 20.95 23
14 1 -2 132.36 19.31 23
-14 1 2 130.31 14.47 6
14 1 -2 136.75 20.13 7
14 -1 -2 191.80 21.04 7
-14 -1 1 6.15 13.84 30
-14 1 1 -2.78 13.83 30
-14 -1 1 0.53 11.87 16
14 1 -1 6.92 18.45 23
14 -1 -1 19.99 19.29 23
-14 1 1 31.38 12.89 6
14 1 -1 10.68 18.09 7
-14 1 0 -0.55 12.69 6
14 1 0 -3.68 18.27 7
-14 -1 0 -1.36 13.12 16
-14 -1 0 5.93 13.18 30
-14 1 0 2.06 13.51 30
-14 1 -1 243.51 18.24 6
14 1 1 297.82 22.69 7
-14 -1 -1 289.75 17.78 30
-14 1 -1 290.03 17.70 30
14 1 2 59.41 16.71 7
-14 -1 -2 56.57 9.55 30
-14 1 -2 34.96 9.31 30
-14 -1 -2 64.42 13.30 16
-14 1 -2 60.01 13.03 16
-14 1 -3 35.80 10.50 16
-14 -1 -3 37.77 10.86 16
-14 1 -4 -3.63 8.54 32
-14 -1 -4 -4.40 8.43 32
14 -2 -5 15.61 12.44 23
14 2 -5 15.46 12.31 7
14 -2 -5 16.75 12.22 7
14 2 -4 -5.15 11.51 23
14 -2 -4 -1.02 15.93 23
14 2 -4 28.96 15.18 7
14 -2 -4 22.46 15.65 7
-14 2 4 11.51 9.00 30
14 2 -3 19.16 14.56 23
14 -2 -3 -24.65 18.13 23
14 2 -3 5.60 16.90 7
-14 -2 3 2.49 11.07 30
-14 2 3 -1.18 11.20 30
14 2 -2 -25.18 16.25 23
14 -2 -2 14.25 18.45 23
14 2 -2 -4.75 17.48 7
-14 -2 2 18.63 11.55 6
-14 2 2 -17.69 12.02 6
-14 -2 1 72.19 12.29 16
14 -2 -1 57.42 19.22 23
-14 -2 1 76.49 12.78 6
-14 2 1 61.05 12.91 6
14 2 -1 89.18 18.48 7
-14 -2 1 88.78 14.63 30
-14 2 1 82.18 14.70 30
-14 -2 0 286.66 19.09 16
-14 -2 0 281.74 18.67 6
-14 2 0 279.60 18.73 6
14 2 0 335.33 23.33 7
-14 -2 0 329.56 19.67 30
-14 2 0 320.25 19.53 30
-14 -2 -1 -9.76 11.65 6
-14 2 -1 1.16 11.93 6
14 2 1 12.41 16.46 7
14 -2 1 -6.79 17.03 7
-14 -2 -1 13.34 11.34 32
-14 -2 -1 0.51 11.62 30
-14 2 -1 13.84 11.55 30
-14 -2 -2 11.36 11.71 32
-14 -2 -2 7.01 12.75 16
14 2 2 38.43 15.63 7
14 -2 2 29.66 15.94 7
-14 2 -2 18.16 8.54 30
-14 -2 -3 40.90 10.75 16
-14 2 -3 11.61 9.91 16
-14 -2 -4 -3.00 8.02 32
14 -3 -5 -6.39 12.39 23
14 -3 -4 56.24 15.00 23
14 3 -4 35.77 13.79 7
14 -3 -4 19.97 13.85 7
-14 3 4 26.12 8.53 30
14 -3 -3 24.78 16.95 23
14 3 -3 30.41 15.05 7
14 -3 -3 33.02 16.00 7
-14 3 3 35.62 11.53 30
14 3 -2 -35.37 16.22 7
14 -3 -2 4.75 16.54 7
-14 -3 1 19.30 10.94 16
14 3 -1 8.52 16.14 7
-14 -3 1 14.77 10.92 6
14 -3 -1 2.60 17.01 7
-14 3 1 6.72 10.89 6
-14 -3 1 5.67 13.33 30
-14 3 1 12.79 13.51 30
-14 -3 0 126.26 13.81 16
-14 -3 0 92.95 12.72 6
14 3 0 119.02 17.35 7
14 -3 0 127.34 18.61 7
-14 -3 0 134.65 14.57 30
-14 3 0 136.80 14.53 30
14 3 1 37.28 15.39 7
14 -3 1 -5.97 16.24 7
-14 -3 -1 -0.99 10.75 32
-14 3 -1 0.64 10.84 30
-14 3 -2 -5.05 7.81 30
-14 -3 -2 20.54 11.73 16
-14 -3 -2 12.06 11.18 32
-14 3 -3 61.39 9.85 16
-14 -3 -3 80.17 10.89 16
14 4 -4 -18.35 10.64 7
14 -4 -4 9.05 10.54 7
14 -4 -3 11.58 14.02 7
14 4 -3 31.46 12.98 7
-14 4 3 12.30 10.84 30
14 4 -2 32.49 13.94 7
14 -4 -2 39.26 15.31 7
14 -4 -2 41.88 16.70 23
-14 -4 1 30.66 10.68 16
14 4 -1 60.48 14.01 7
14 -4 -1 27.58 15.68 7
-14 -4 0 26.94 11.64 16
14 4 0 -4.59 13.23 7
14 -4 0 28.57 15.08 7
-14 4 0 18.34 12.33 30
14 4 1 49.19 13.71 7
14 -4 1 57.37 14.81 7
-14 4 -1 53.56 10.78 30
-14 -4 -1 53.39 10.60 32
-14 -4 -2 15.83 10.32 32
-14 -4 -2 10.07 11.42 16
-14 -4 -3 3.27 8.88 16
-14 4 -3 11.62 7.82 16
14 -5 -4 5.25 11.93 23
14 -5 -3 37.95 13.93 23
-14 5 3 33.29 10.22 30
14 5 -2 -9.68 10.20 7
14 -5 -2 6.15 15.18 23
14 5 -1 59.27 12.01 7
14 -5 -1 86.02 14.85 23
-14 -5 0 22.65 10.90 16
14 5 0 10.99 11.10 7
-14 -5 -1 69.65 9.94 32
-14 5 -1 66.93 10.04 30
-14 -5 -2 118.12 11.18 32
-14 -5 -2 116.83 11.83 16
14 -6 -3 61.66 11.37 23
-14 6 3 62.18 9.41 30
14 -6 -2 17.76 11.86 23
14 6 -1 37.25 11.80 15
-14 -6 0 11.69 9.42 16
14 6 0 13.58 10.21 15
-14 -6 -1 2.15 9.73 16
-14 6 -1 -2.38 7.76 30
-14 -6 -2 33.75 9.32 16
14 7 -2 12.70 10.26 15
14 7 -1 5.91 9.62 15
15 0 -3 3.02 11.71 7
15 0 -2 4.38 13.35 7
15 0 -1 -20.59 13.90 7
-15 0 1 -20.55 9.85 30
-15 0 0 38.75 9.55 16
15 0 0 34.70 13.55 7
15 0 1 26.33 12.46 7
15 1 -3 188.87 14.77 7
15 1 -2 171.44 15.57 7
-15 1 1 7.36 6.98 16
-15 -1 1 3.79 10.07 30
-15 1 1 2.91 9.66 30
-15 1 0 97.59 10.50 16
-15 -1 0 95.29 10.09 16
15 1 0 71.59 14.13 7
15 1 1 29.72 11.90 7
15 2 -2 -0.43 11.59 7
15 -2 -2 -4.15 11.90 7
15 2 -1 56.18 12.96 7
15 -2 -1 48.45 13.46 7
-15 2 0 5.04 8.82 16
-15 2 0 5.51 8.32 30
15 2 0 10.48 11.52 7
15 -2 0 -4.01 12.26 7
-15 -2 0 2.52 8.28 16
-15 3 1 42.61 9.05 30
15 -3 -1 17.63 10.59 7
-15 3 0 174.37 10.97 30
-15 3 0 141.32 10.92 16
-15 4 1 49.43 8.64 30
0 0 0 0.00 0.00 0
-1 -10 -5 253.28 27.96 12
-1 -10 -5 325.39 28.28 26
1 10 5 314.97 25.67 18
-10 -7 -3 1294.23 50.05 32
10 7 3 1297.21 51.21 15
;
_shelx_hkl_checksum 19539
_shelx_res_file
;
TITL Capsa_1 in P2(1)/c
capsa_1.res
created by SHELXL-2019/2 at 12:24:29 on 30-Dec-2024
CELL 1.54184 12.216546 14.779058 9.471858 90 94.0353 90
ZERR 4 0.000318 0.00041 0.000208 0 0.0024 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 72 108 4 12
EQIV $1 1-X,0.5+Y,0.5-Z
EQIV $2 +X,0.5-Y,-0.5+Z
L.S. 12
PLAN 10
SIZE 0.027 0.063 0.075
TEMP -173.15(13)
CONF
HTAB O3 O1_$1
HTAB N1 O1_$2
MORE -1
BOND $H
HTAB
fmap 2 53
acta
REM
REM
REM
WGHT 0.043200 0.814800
FVAR 1.23611
O1 4 0.394216 0.197199 0.118088 11.00000 0.03134 0.02641 =
0.01838 0.00200 0.00030 -0.00042
O2 4 0.510271 0.531705 0.240049 11.00000 0.02567 0.02662 =
0.03379 -0.00856 0.00393 0.00015
O3 4 0.727574 0.559190 0.274163 11.00000 0.02857 0.02759 =
0.02968 -0.00702 0.00120 -0.00166
H3 2 0.675210 0.592301 0.306795 11.00000 0.05535
N1 3 0.457761 0.248798 -0.084611 11.00000 0.02773 0.02801 =
0.01602 0.00044 0.00107 -0.00044
H1 2 0.443187 0.264841 -0.169950 11.00000 0.02974
C1 1 0.610153 0.332017 0.050792 11.00000 0.02692 0.02412 =
0.01801 0.00114 0.00189 0.00099
C2 1 0.536762 0.392350 0.106502 11.00000 0.02378 0.02554 =
0.02323 0.00041 0.00226 -0.00132
H2 2 0.457683 0.381563 0.093426 11.00000 0.02221
C3 1 0.574950 0.468090 0.181720 11.00000 0.02599 0.02342 =
0.02101 -0.00088 0.00345 0.00251
C4 1 0.687736 0.485089 0.201848 11.00000 0.02808 0.02390 =
0.02037 0.00071 -0.00017 -0.00176
C5 1 0.760576 0.425185 0.147034 11.00000 0.02452 0.02985 =
0.02395 0.00040 0.00037 0.00185
H5 2 0.837448 0.438277 0.162281 11.00000 0.03122
C6 1 0.721943 0.349293 0.071856 11.00000 0.02739 0.02675 =
0.02263 -0.00015 0.00235 0.00453
H6 2 0.773987 0.307201 0.032586 11.00000 0.02751
C7 1 0.395327 0.514942 0.233627 11.00000 0.02541 0.03216 =
0.03490 -0.00553 0.00677 0.00041
H7A 2 0.364337 0.511175 0.133722 11.00000 0.02935
H7B 2 0.364749 0.565727 0.284782 11.00000 0.03860
H7C 2 0.378357 0.456077 0.286400 11.00000 0.04073
C8 1 0.571838 0.247885 -0.029994 11.00000 0.02756 0.02551 =
0.02687 -0.00337 0.00326 0.00146
H8A 2 0.582126 0.193885 0.033380 11.00000 0.02806
H8B 2 0.620870 0.237119 -0.111741 11.00000 0.03151
C9 1 0.377001 0.219947 -0.008177 11.00000 0.03044 0.01838 =
0.01882 -0.00168 0.00237 0.00150
C10 1 0.264360 0.212757 -0.083348 11.00000 0.02848 0.02625 =
0.01935 -0.00128 -0.00001 -0.00140
H10A 2 0.263401 0.247594 -0.172826 11.00000 0.02445
H10B 2 0.254606 0.146756 -0.109290 11.00000 0.02749
C11 1 0.172456 0.243400 0.006559 11.00000 0.02613 0.02640 =
0.02072 0.00000 0.00022 -0.00104
H11A 2 0.175603 0.205144 0.095791 11.00000 0.02966
H11B 2 0.097598 0.228416 -0.044557 11.00000 0.02930
C12 1 0.176932 0.343856 0.042186 11.00000 0.03015 0.02407 =
0.02346 0.00037 0.00299 -0.00011
H12A 2 0.173750 0.380175 -0.048653 11.00000 0.03540
H12B 2 0.249589 0.357382 0.097441 11.00000 0.02263
C13 1 0.081748 0.373199 0.128080 11.00000 0.02853 0.02956 =
0.02284 0.00111 0.00153 0.00200
H13A 2 0.077263 0.333242 0.216419 11.00000 0.02873
H13B 2 0.008831 0.361980 0.066909 11.00000 0.03647
C14 1 0.085449 0.470180 0.173048 11.00000 0.03036 0.02946 =
0.02365 0.00129 0.00013 0.00489
H14 2 0.093830 0.514553 0.098970 11.00000 0.03241
C15 1 0.074137 0.497422 0.304478 11.00000 0.02874 0.03375 =
0.02457 -0.00001 0.00214 0.00128
H15 2 0.064284 0.449932 0.380065 11.00000 0.04470
C16 1 0.071100 0.592761 0.359418 11.00000 0.03337 0.03371 =
0.02706 -0.00265 0.00229 0.00345
H16 2 -0.008816 0.604930 0.389634 11.00000 0.03942
C17 1 0.093768 0.663960 0.250539 11.00000 0.05452 0.03037 =
0.02815 -0.00095 -0.00228 0.00745
H17A 2 0.035208 0.661006 0.165593 11.00000 0.05674
H17B 2 0.173021 0.655431 0.215753 11.00000 0.04550
H17C 2 0.087307 0.725576 0.290018 11.00000 0.05354
C18 1 0.149146 0.602824 0.492256 11.00000 0.04226 0.03574 =
0.02603 -0.00154 0.00079 -0.00241
H18A 2 0.138239 0.553504 0.563012 11.00000 0.04247
H18B 2 0.229322 0.597721 0.467087 11.00000 0.05135
H18C 2 0.134848 0.663920 0.541058 11.00000 0.04631
HKLF 4
REM Capsa_1 in P2(1)/c
REM wR2 = 0.1115, GooF = S = 1.038, Restrained GooF = 1.038 for all data
REM R1 = 0.0444 for 2644 Fo > 4sig(Fo) and 0.0662 for all 3508 data
REM 307 parameters refined using 0 restraints
END
WGHT 0.0432 0.8148
REM Instructions for potential hydrogen bonds
HTAB O3 O1_$1
HTAB N1 O1_$2
REM Highest difference peak 0.203, deepest hole -0.211, 1-sigma level 0.043
Q1 1 0.1210 0.4209 0.1567 11.00000 0.05 0.20
Q2 1 0.1656 0.4859 0.2284 11.00000 0.05 0.20
Q3 1 0.5774 0.3598 0.0811 11.00000 0.05 0.17
Q4 1 0.5678 0.4383 0.1276 11.00000 0.05 0.17
Q5 1 0.4535 0.3402 -0.0760 11.00000 0.05 0.16
Q6 1 0.4961 0.2164 0.1665 11.00000 0.05 0.16
Q7 1 0.7548 0.3577 0.2562 11.00000 0.05 0.16
Q8 1 0.5457 0.6040 0.2262 11.00000 0.05 0.16
Q9 1 0.5237 0.4442 -0.0236 11.00000 0.05 0.16
Q10 1 0.4374 0.3621 0.0216 11.00000 0.05 0.15
;
_shelx_res_checksum 10520
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
O O1 0.39422(10) 0.19720(8) 0.11809(11) 0.0254(3) Uani d 1 . .
O O2 0.51027(10) 0.53170(8) 0.24005(13) 0.0286(3) Uani d 1 . .
O O3 0.72757(11) 0.55919(9) 0.27416(13) 0.0287(3) Uani d 1 . .
H H3 0.675(2) 0.5923(17) 0.307(3) 0.055(7) Uiso d 1 . .
N N1 0.45776(12) 0.24880(10) -0.08461(15) 0.0239(3) Uani d 1 . .
H H1 0.4432(16) 0.2648(13) -0.170(2) 0.030(5) Uiso d 1 . .
C C1 0.61015(14) 0.33202(11) 0.05079(16) 0.0230(4) Uani d 1 . .
C C2 0.53676(14) 0.39235(12) 0.10650(17) 0.0242(4) Uani d 1 . .
H H2 0.4577(15) 0.3816(12) 0.0934(18) 0.022(5) Uiso d 1 . .
C C3 0.57495(14) 0.46809(11) 0.18172(16) 0.0234(4) Uani d 1 . .
C C4 0.68774(14) 0.48509(11) 0.20185(16) 0.0242(4) Uani d 1 . .
C C5 0.76058(15) 0.42518(12) 0.14703(18) 0.0262(4) Uani d 1 . .
H H5 0.8374(17) 0.4383(13) 0.162(2) 0.031(5) Uiso d 1 . .
C C6 0.72194(15) 0.34929(12) 0.07186(18) 0.0256(4) Uani d 1 . .
H H6 0.7740(15) 0.3072(13) 0.033(2) 0.028(5) Uiso d 1 . .
C C7 0.39533(15) 0.51494(14) 0.2336(2) 0.0306(4) Uani d 1 . .
H H7A 0.3643(16) 0.5112(13) 0.134(2) 0.029(5) Uiso d 1 . .
H H7B 0.3647(18) 0.5657(15) 0.285(2) 0.039(6) Uiso d 1 . .
H H7C 0.3784(18) 0.4561(15) 0.286(2) 0.041(6) Uiso d 1 . .
C C8 0.57184(14) 0.24788(12) -0.02999(19) 0.0266(4) Uani d 1 . .
H H8A 0.5821(15) 0.1939(14) 0.033(2) 0.028(5) Uiso d 1 . .
H H8B 0.6209(16) 0.2371(13) -0.112(2) 0.032(5) Uiso d 1 . .
C C9 0.37700(14) 0.21995(11) -0.00818(16) 0.0225(3) Uani d 1 . .
C C10 0.26436(14) 0.21276(12) -0.08335(17) 0.0248(4) Uani d 1 . .
H H10A 0.2634(15) 0.2476(12) -0.173(2) 0.024(5) Uiso d 1 . .
H H10B 0.2546(15) 0.1468(14) -0.1093(19) 0.027(5) Uiso d 1 . .
C C11 0.17246(14) 0.24340(12) 0.00656(17) 0.0245(4) Uani d 1 . .
H H11A 0.1756(15) 0.2051(13) 0.096(2) 0.030(5) Uiso d 1 . .
H H11B 0.0976(16) 0.2284(13) -0.045(2) 0.029(5) Uiso d 1 . .
C C12 0.17693(15) 0.34386(12) 0.04219(18) 0.0258(4) Uani d 1 . .
H H12A 0.1737(16) 0.3802(14) -0.049(2) 0.035(5) Uiso d 1 . .
H H12B 0.2496(15) 0.3574(12) 0.0974(19) 0.023(5) Uiso d 1 . .
C C13 0.08175(15) 0.37320(12) 0.12808(18) 0.0270(4) Uani d 1 . .
H H13A 0.0773(15) 0.3332(13) 0.216(2) 0.029(5) Uiso d 1 . .
H H13B 0.0088(17) 0.3620(14) 0.067(2) 0.036(5) Uiso d 1 . .
C C14 0.08545(15) 0.47018(12) 0.17305(18) 0.0279(4) Uani d 1 . .
H H14 0.0938(16) 0.5146(14) 0.099(2) 0.032(5) Uiso d 1 . .
C C15 0.07414(15) 0.49742(13) 0.30448(18) 0.0290(4) Uani d 1 . .
H H15 0.0643(18) 0.4499(15) 0.380(2) 0.045(6) Uiso d 1 . .
C C16 0.07110(16) 0.59276(13) 0.35942(19) 0.0314(4) Uani d 1 . .
H H16 -0.0088(18) 0.6049(14) 0.390(2) 0.039(6) Uiso d 1 . .
C C17 0.0938(2) 0.66396(14) 0.2505(2) 0.0379(5) Uani d 1 . .
H H17A 0.035(2) 0.6610(16) 0.166(3) 0.057(7) Uiso d 1 . .
H H17B 0.1730(19) 0.6554(15) 0.216(2) 0.045(6) Uiso d 1 . .
H H17C 0.0873(19) 0.7256(17) 0.290(3) 0.054(7) Uiso d 1 . .
C C18 0.14915(18) 0.60282(14) 0.4923(2) 0.0348(4) Uani d 1 . .
H H18A 0.1382(18) 0.5535(15) 0.563(2) 0.042(6) Uiso d 1 . .
H H18B 0.229(2) 0.5977(16) 0.467(2) 0.051(7) Uiso d 1 . .
H H18C 0.1348(18) 0.6639(16) 0.541(2) 0.046(6) Uiso 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
O1 0.0313(6) 0.0264(6) 0.0184(6) -0.0004(5) 0.0003(5) 0.0020(4)
O2 0.0257(6) 0.0266(6) 0.0338(6) 0.0001(5) 0.0039(5) -0.0086(5)
O3 0.0286(7) 0.0276(7) 0.0297(7) -0.0017(5) 0.0012(5) -0.0070(5)
N1 0.0277(8) 0.0280(8) 0.0160(7) -0.0004(6) 0.0011(6) 0.0004(6)
C1 0.0269(9) 0.0241(9) 0.0180(7) 0.0010(7) 0.0019(6) 0.0011(6)
C2 0.0238(9) 0.0255(9) 0.0232(8) -0.0013(7) 0.0023(7) 0.0004(6)
C3 0.0260(8) 0.0234(9) 0.0210(8) 0.0025(7) 0.0035(6) -0.0009(6)
C4 0.0281(9) 0.0239(9) 0.0204(8) -0.0018(7) -0.0002(6) 0.0007(6)
C5 0.0245(9) 0.0299(9) 0.0240(8) 0.0018(7) 0.0004(7) 0.0004(7)
C6 0.0274(9) 0.0267(9) 0.0226(8) 0.0045(7) 0.0023(7) -0.0001(7)
C7 0.0254(9) 0.0322(10) 0.0349(10) 0.0004(8) 0.0068(8) -0.0055(8)
C8 0.0276(9) 0.0255(9) 0.0269(9) 0.0015(7) 0.0033(7) -0.0034(7)
C9 0.0304(9) 0.0184(8) 0.0188(8) 0.0015(7) 0.0024(6) -0.0017(6)
C10 0.0285(9) 0.0262(9) 0.0194(8) -0.0014(7) 0.0000(7) -0.0013(7)
C11 0.0261(9) 0.0264(9) 0.0207(8) -0.0010(7) 0.0002(7) 0.0000(7)
C12 0.0302(9) 0.0241(9) 0.0235(8) -0.0001(7) 0.0030(7) 0.0004(7)
C13 0.0285(9) 0.0296(10) 0.0228(8) 0.0020(7) 0.0015(7) 0.0011(7)
C14 0.0304(9) 0.0295(10) 0.0237(9) 0.0049(8) 0.0001(7) 0.0013(7)
C15 0.0287(9) 0.0338(10) 0.0246(9) 0.0013(8) 0.0021(7) 0.0000(7)
C16 0.0334(10) 0.0337(10) 0.0271(9) 0.0035(8) 0.0023(8) -0.0027(7)
C17 0.0545(14) 0.0304(10) 0.0281(10) 0.0075(9) -0.0023(9) -0.0010(8)
C18 0.0423(12) 0.0357(11) 0.0260(9) -0.0024(9) 0.0008(8) -0.0015(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
C3 O2 C7 . . 117.32(13) ?
C4 O3 H3 . . 112.4(17) ?
C8 N1 H1 . . 118.3(13) ?
C9 N1 H1 . . 119.5(14) ?
C9 N1 C8 . . 122.11(14) ?
C2 C1 C8 . . 122.10(15) ?
C6 C1 C2 . . 118.67(16) ?
C6 C1 C8 . . 119.23(15) ?
C1 C2 H2 . . 120.2(11) ?
C3 C2 C1 . . 120.50(16) ?
C3 C2 H2 . . 119.3(11) ?
O2 C3 C2 . . 125.27(15) ?
O2 C3 C4 . . 114.34(14) ?
C2 C3 C4 . . 120.39(15) ?
O3 C4 C3 . . 121.71(15) ?
O3 C4 C5 . . 119.13(15) ?
C5 C4 C3 . . 119.16(15) ?
C4 C5 H5 . . 117.6(12) ?
C4 C5 C6 . . 120.25(16) ?
C6 C5 H5 . . 122.1(12) ?
C1 C6 C5 . . 121.03(16) ?
C1 C6 H6 . . 119.0(11) ?
C5 C6 H6 . . 119.9(11) ?
O2 C7 H7A . . 111.0(11) ?
O2 C7 H7B . . 104.7(13) ?
O2 C7 H7C . . 110.9(12) ?
H7A C7 H7B . . 112.3(17) ?
H7A C7 H7C . . 109.7(16) ?
H7B C7 H7C . . 108.0(17) ?
N1 C8 C1 . . 115.25(14) ?
N1 C8 H8A . . 107.3(11) ?
N1 C8 H8B . . 109.3(11) ?
C1 C8 H8A . . 109.3(11) ?
C1 C8 H8B . . 109.4(11) ?
H8A C8 H8B . . 105.9(15) ?
O1 C9 N1 . . 121.73(16) ?
O1 C9 C10 . . 121.40(15) ?
N1 C9 C10 . . 116.84(14) ?
C9 C10 H10A . . 108.8(11) ?
C9 C10 H10B . . 105.7(11) ?
C9 C10 C11 . . 113.50(14) ?
H10A C10 H10B . . 107.4(15) ?
C11 C10 H10A . . 111.0(11) ?
C11 C10 H10B . . 110.1(11) ?
C10 C11 H11A . . 108.3(11) ?
C10 C11 H11B . . 109.8(11) ?
H11A C11 H11B . . 104.6(15) ?
C12 C11 C10 . . 113.39(14) ?
C12 C11 H11A . . 111.1(11) ?
C12 C11 H11B . . 109.3(11) ?
C11 C12 H12A . . 109.3(12) ?
C11 C12 H12B . . 108.8(10) ?
C11 C12 C13 . . 112.20(15) ?
H12A C12 H12B . . 108.2(15) ?
C13 C12 H12A . . 108.5(12) ?
C13 C12 H12B . . 109.8(10) ?
C12 C13 H13A . . 110.9(11) ?
C12 C13 H13B . . 108.2(11) ?
H13A C13 H13B . . 105.6(15) ?
C14 C13 C12 . . 114.51(15) ?
C14 C13 H13A . . 108.7(11) ?
C14 C13 H13B . . 108.6(11) ?
C13 C14 H14 . . 116.4(12) ?
C15 C14 C13 . . 123.78(17) ?
C15 C14 H14 . . 119.8(12) ?
C14 C15 H15 . . 118.5(13) ?
C14 C15 C16 . . 128.08(17) ?
C16 C15 H15 . . 113.4(12) ?
C15 C16 H16 . . 107.5(12) ?
C15 C16 C17 . . 113.94(16) ?
C15 C16 C18 . . 110.26(16) ?
C17 C16 H16 . . 106.5(12) ?
C17 C16 C18 . . 111.06(17) ?
C18 C16 H16 . . 107.2(11) ?
C16 C17 H17A . . 110.5(14) ?
C16 C17 H17B . . 110.3(12) ?
C16 C17 H17C . . 111.1(14) ?
H17A C17 H17B . . 110.6(18) ?
H17A C17 H17C . . 105.2(19) ?
H17B C17 H17C . . 109.2(18) ?
C16 C18 H18A . . 111.9(13) ?
C16 C18 H18B . . 110.5(13) ?
C16 C18 H18C . . 109.7(12) ?
H18A C18 H18B . . 105.9(18) ?
H18A C18 H18C . . 107.5(17) ?
H18B C18 H18C . . 111.2(18) ?
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
O1 C9 . 1.2459(19) ?
O2 C3 . 1.369(2) ?
O2 C7 . 1.423(2) ?
O3 H3 . 0.88(3) ?
O3 C4 . 1.363(2) ?
N1 H1 . 0.85(2) ?
N1 C8 . 1.452(2) ?
N1 C9 . 1.334(2) ?
C1 C2 . 1.394(2) ?
C1 C6 . 1.390(2) ?
C1 C8 . 1.517(2) ?
C2 H2 . 0.978(18) ?
C2 C3 . 1.390(2) ?
C3 C4 . 1.400(2) ?
C4 C5 . 1.382(2) ?
C5 H5 . 0.96(2) ?
C5 C6 . 1.393(2) ?
C6 H6 . 0.98(2) ?
C7 H7A . 1.00(2) ?
C7 H7B . 0.98(2) ?
C7 H7C . 1.03(2) ?
C8 H8A . 1.00(2) ?
C8 H8B . 1.02(2) ?
C9 C10 . 1.508(2) ?
C10 H10A . 0.991(19) ?
C10 H10B . 1.01(2) ?
C10 C11 . 1.525(2) ?
C11 H11A . 1.02(2) ?
C11 H11B . 1.03(2) ?
C11 C12 . 1.523(2) ?
C12 H12A . 1.01(2) ?
C12 H12B . 1.018(19) ?
C12 C13 . 1.528(2) ?
C13 H13A . 1.03(2) ?
C13 H13B . 1.04(2) ?
C13 C14 . 1.495(3) ?
C14 H14 . 0.97(2) ?
C14 C15 . 1.325(2) ?
C15 H15 . 1.02(2) ?
C15 C16 . 1.503(3) ?
C16 H16 . 1.05(2) ?
C16 C17 . 1.513(3) ?
C16 C18 . 1.531(3) ?
C17 H17A . 1.04(3) ?
C17 H17B . 1.05(2) ?
C17 H17C . 0.99(3) ?
C18 H18A . 1.01(2) ?
C18 H18B . 1.03(2) ?
C18 H18C . 1.03(2) ?
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
O3 H3 O1 2_655 0.88(3) 1.93(3) 2.7621(17) 158(2) yes
N1 H1 O1 4_565 0.85(2) 2.13(2) 2.9769(18) 175.7(19) 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
O1 C9 C10 C11 . . . . 41.9(2) ?
O2 C3 C4 O3 . . . . 0.1(2) ?
O2 C3 C4 C5 . . . . -179.88(14) ?
O3 C4 C5 C6 . . . . -179.54(15) ?
N1 C9 C10 C11 . . . . -140.32(16) ?
C1 C2 C3 O2 . . . . 179.62(15) ?
C1 C2 C3 C4 . . . . 0.4(2) ?
C2 C1 C6 C5 . . . . 0.0(2) ?
C2 C1 C8 N1 . . . . 19.0(2) ?
C2 C3 C4 O3 . . . . 179.46(15) ?
C2 C3 C4 C5 . . . . -0.6(2) ?
C3 C4 C5 C6 . . . . 0.5(2) ?
C4 C5 C6 C1 . . . . -0.2(3) ?
C6 C1 C2 C3 . . . . -0.1(2) ?
C6 C1 C8 N1 . . . . -161.81(15) ?
C7 O2 C3 C2 . . . . 5.7(2) ?
C7 O2 C3 C4 . . . . -175.03(15) ?
C8 N1 C9 O1 . . . . 5.6(2) ?
C8 N1 C9 C10 . . . . -172.11(14) ?
C8 C1 C2 C3 . . . . 179.07(15) ?
C8 C1 C6 C5 . . . . -179.17(15) ?
C9 N1 C8 C1 . . . . -88.2(2) ?
C9 C10 C11 C12 . . . . 65.51(19) ?
C10 C11 C12 C13 . . . . 178.09(14) ?
C11 C12 C13 C14 . . . . 176.74(14) ?
C12 C13 C14 C15 . . . . -130.33(19) ?
C13 C14 C15 C16 . . . . -176.78(17) ?
C14 C15 C16 C17 . . . . -5.7(3) ?
C14 C15 C16 C18 . . . . -131.4(2) ?