#------------------------------------------------------------------------------
#$Date: 2025-06-03 21:26:53 +0200 (Tue, 03 Jun 2025) $
#$Revision: 299934 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023465.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_2023465
loop_
_publ_author_name
'Maheswari, Subramani Uma'
'Senthilkumar, Srinivasan'
'Selvanayagam, Sivashanmugam'
_publ_section_title
;
Crystal structure, Hirshfeld surface analysis and DFT studies of
4-amino-N'-[(1E)-1-(3-hy-droxyphen-yl)ethyl-idene]benzohydrazide.
;
_journal_coeditor_code WM5754
_journal_issue 'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 389
_journal_page_last 392
_journal_paper_doi 10.1107/S205698902500297X
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C15 H15 N3 O2'
_chemical_formula_moiety 'C15 H15 N3 O2'
_chemical_formula_sum 'C15 H15 N3 O2'
_chemical_formula_weight 269.30
_chemical_name_systematic
;
4-Amino-N'-[(1E)-1-(3-hydroxyphenyl)ethylidene]benzohydrazide
;
_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 mixed
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 76.685(2)
_cell_angle_beta 65.3160(10)
_cell_angle_gamma 84.909(2)
_cell_formula_units_Z 2
_cell_length_a 8.3562(4)
_cell_length_b 9.2666(4)
_cell_length_c 9.9151(4)
_cell_measurement_reflns_used 5917
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 29.25
_cell_measurement_theta_min 2.68
_cell_volume 678.83(5)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX-3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2015b), PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 298(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type 'Bruker D8 Quest XRD'
_diffrn_measurement_method 'Omega and Phi Scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0259
_diffrn_reflns_av_unetI/netI 0.0250
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 13112
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.174
_diffrn_reflns_theta_min 2.683
_exptl_absorpt_coefficient_mu 0.090
_exptl_absorpt_correction_type none
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.318
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description Block
_exptl_crystal_F_000 284
_exptl_crystal_size_max 0.330
_exptl_crystal_size_mid 0.290
_exptl_crystal_size_min 0.170
_refine_diff_density_max 0.251
_refine_diff_density_min -0.151
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.052
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 186
_refine_ls_number_reflns 3420
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.052
_refine_ls_R_factor_all 0.0678
_refine_ls_R_factor_gt 0.0495
_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^)+(0.0511P)^2^+0.2093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1191
_refine_ls_wR_factor_ref 0.1336
_reflns_number_gt 2620
_reflns_number_total 3420
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5754.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023465.cif.'
_cod_database_code 2023465
_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_hkl_file
;
-1 0 0 307.57 7.20
-1 0 0 311.27 8.20
-1 0 0 324.37 7.20
1 0 0 331.77 7.40
1 0 0 324.27 8.30
1 0 0 318.77 7.20
-2 0 0 991.50 21.60
-2 0 0 910.51 20.20
-2 0 0 891.91 18.60
-2 0 0 921.31 18.90
2 0 0 911.01 18.70
2 0 0 883.81 19.00
2 0 0 902.11 20.10
2 0 0 892.41 21.20
-3 0 0 122.39 5.90
-3 0 0 116.59 7.20
-3 0 0 100.99 5.40
-3 0 0 113.59 6.60
3 0 0 114.79 7.30
3 0 0 113.99 5.60
3 0 0 96.39 6.00
-4 0 0 2623.14 49.40
-4 0 0 2614.24 49.30
-4 0 0 2574.94 54.49
4 0 0 2613.14 52.69
4 0 0 2572.94 48.80
4 0 0 2512.85 55.29
-5 0 0 4.00 1.70
-5 0 0 9.60 2.70
-5 0 0 6.70 2.20
5 0 0 3.40 1.80
5 0 0 8.80 2.90
5 0 0 8.40 2.60
-6 0 0 420.46 15.40
-6 0 0 445.96 16.50
-6 0 0 423.36 19.90
6 0 0 440.26 15.40
6 0 0 469.35 22.00
6 0 0 430.96 18.70
-7 0 0 109.69 10.40
-7 0 0 109.29 8.30
-7 0 0 114.79 8.00
7 0 0 119.29 7.80
7 0 0 132.69 12.60
7 0 0 122.89 10.30
-8 0 0 5.10 3.00
-8 0 0 11.20 3.20
-8 0 0 7.90 2.90
8 0 0 11.50 5.30
8 0 0 13.40 3.80
-9 0 0 3.80 3.30
-9 0 0 10.60 2.10
-10 1 0 173.28 12.30
-9 1 0 4.00 2.60
8 -1 0 32.70 6.50
8 -1 0 35.30 4.00
-8 1 0 33.30 3.80
-8 1 0 30.40 5.30
-8 1 0 42.80 8.20
7 -1 0 124.79 10.40
7 -1 0 147.79 7.40
7 -1 0 143.99 13.30
-7 1 0 145.19 10.90
-7 1 0 141.59 7.40
-7 1 0 157.48 12.60
6 -1 0 268.67 10.00
6 -1 0 259.77 14.20
6 -1 0 265.67 16.60
-6 1 0 264.07 9.90
-6 1 0 260.47 11.40
-6 1 0 265.67 15.40
5 -1 0 1202.78 32.00
-5 1 0 1159.78 24.90
-5 1 0 1142.79 26.80
-5 1 0 1080.19 45.90
4 -1 0 550.44 13.80
4 -1 0 542.85 15.70
4 -1 0 534.75 17.80
4 -1 0 522.15 19.60
-4 1 0 512.85 18.60
-4 1 0 536.65 14.70
-4 1 0 540.25 13.40
3 -1 0 49.30 3.00
3 -1 0 49.99 4.90
3 -1 0 47.60 4.20
3 -1 0 51.39 3.60
-3 1 0 56.79 5.00
-3 1 0 47.80 2.80
-3 1 0 51.29 3.40
2 -1 0 248.58 9.30
2 -1 0 254.07 6.90
2 -1 0 239.98 6.10
-2 1 0 246.28 6.70
-2 1 0 247.18 9.10
-2 1 0 242.18 5.80
1 -1 0 1549.64 26.70
1 -1 0 1497.55 25.20
1 -1 0 1513.65 27.70
-1 1 0 1498.95 25.20
-1 1 0 1526.25 26.50
-1 1 0 1545.95 27.60
-1 -1 0 102.69 4.80
-1 -1 0 110.39 4.40
-1 -1 0 105.99 4.10
1 1 0 101.99 4.30
1 1 0 108.99 4.10
1 1 0 115.79 4.90
-2 -1 0 250.57 9.60
-2 -1 0 241.98 8.80
-2 -1 0 268.17 10.50
-2 -1 0 250.47 8.90
2 1 0 263.87 9.20
2 1 0 265.97 8.80
2 1 0 263.27 9.50
-3 -1 0 1905.01 38.50
-3 -1 0 1904.01 39.60
-3 -1 0 1908.11 40.70
-3 -1 0 1966.00 39.70
3 1 0 1910.81 41.10
3 1 0 1868.01 38.80
3 1 0 1936.51 39.00
-4 -1 0 1646.44 36.80
-4 -1 0 1561.44 38.10
-4 -1 0 1618.54 35.60
-4 -1 0 1623.24 37.60
4 1 0 1570.74 39.30
4 1 0 1640.34 36.90
4 1 0 1592.54 35.60
-5 -1 0 656.13 21.20
-5 -1 0 643.44 23.10
-5 -1 0 638.94 20.40
5 1 0 652.93 20.40
5 1 0 615.54 31.30
5 1 0 630.14 24.00
-6 -1 0 2.20 2.20
-6 -1 0 2.60 2.10
-6 -1 0 1.30 1.90
-6 -1 0 6.60 2.80
6 1 0 3.20 1.60
6 1 0 6.20 2.90
6 1 0 9.00 3.40
-7 -1 0 207.58 14.40
-7 -1 0 181.38 11.50
-7 -1 0 214.68 12.20
7 1 0 177.28 14.70
7 1 0 208.98 11.60
7 1 0 201.38 13.10
-8 -1 0 10.40 3.80
-8 -1 0 8.50 3.10
-8 -1 0 12.80 3.70
8 1 0 9.90 3.70
8 1 0 5.60 3.50
-9 -1 0 38.90 6.90
-9 -1 0 52.79 6.90
-10 -1 0 19.50 4.80
-10 2 0 25.50 5.10
-9 2 0 19.50 4.10
8 -2 0 7.30 4.60
8 -2 0 4.30 2.50
8 -2 0 5.90 2.80
-8 2 0 6.70 3.70
-8 2 0 10.60 3.20
7 -2 0 444.86 20.80
7 -2 0 458.85 15.80
7 -2 0 472.65 24.70
-7 2 0 496.25 23.20
-7 2 0 475.45 16.50
6 -2 0 30.40 6.50
6 -2 0 43.40 7.00
6 -2 0 31.90 3.60
-6 2 0 29.60 3.80
-6 2 0 29.70 6.00
5 -2 0 369.56 18.10
5 -2 0 419.66 17.10
5 -2 0 397.46 13.10
5 -2 0 433.66 14.40
-5 2 0 410.66 18.00
-5 2 0 402.26 12.90
4 -2 0 245.48 9.30
4 -2 0 253.77 9.30
4 -2 0 228.68 12.60
4 -2 0 245.28 11.60
-4 2 0 253.17 8.70
-4 2 0 265.37 12.60
3 -2 0 566.74 14.70
3 -2 0 541.85 14.70
3 -2 0 538.35 17.90
-3 2 0 543.05 13.00
-3 2 0 541.95 17.20
2 -2 0 1175.48 21.90
2 -2 0 1204.98 24.70
2 -2 0 1200.78 26.70
-2 2 0 1237.18 26.10
-2 2 0 1185.58 22.20
1 -2 0 1623.84 28.10
1 -2 0 1607.44 29.10
1 -2 0 1507.45 30.10
1 -2 0 1605.84 29.50
-1 2 0 1622.74 30.30
-1 2 0 1572.14 28.50
-1 2 0 1573.04 28.70
-1 -2 0 415.46 10.50
-1 -2 0 420.06 13.00
1 2 0 409.06 10.20
1 2 0 418.96 10.50
1 2 0 413.66 12.60
1 2 0 412.56 13.30
-2 -2 0 623.54 16.50
-2 -2 0 636.64 18.50
-2 -2 0 648.34 16.50
2 2 0 616.64 17.90
2 2 0 633.54 16.80
2 2 0 637.94 16.00
-3 -2 0 1.50 1.40
-3 -2 0 2.50 1.40
-3 -2 0 2.20 1.30
-3 -2 0 1.00 1.50
3 2 0 2.00 1.40
3 2 0 2.80 1.20
3 2 0 2.20 1.50
-4 -2 0 2132.89 48.40
-4 -2 0 2226.98 47.10
-4 -2 0 2114.49 48.10
-4 -2 0 2122.79 47.40
4 2 0 2267.67 49.80
4 2 0 2220.08 46.60
4 2 0 2207.68 47.70
-5 -2 0 27.40 5.00
-5 -2 0 37.00 5.10
-5 -2 0 45.20 5.20
-5 -2 0 39.60 6.50
5 2 0 30.50 5.10
5 2 0 44.90 7.30
5 2 0 37.30 4.80
-6 -2 0 146.29 11.10
-6 -2 0 155.48 11.60
-6 -2 0 157.68 11.30
-6 -2 0 147.79 10.20
6 2 0 153.68 10.40
6 2 0 150.28 10.60
6 2 0 173.58 13.00
-7 -2 0 228.58 15.20
-7 -2 0 228.78 13.40
-7 -2 0 224.78 15.40
-7 -2 0 221.28 14.40
7 2 0 222.18 13.90
7 2 0 225.08 15.80
7 2 0 229.78 16.80
-8 -2 0 3.20 3.50
-8 -2 0 5.00 2.40
-8 -2 0 4.20 2.70
8 2 0 2.30 3.80
-9 -2 0 52.09 9.80
-9 -2 0 60.29 7.90
-10 -2 0 54.39 9.80
10 2 0 58.99 7.30
-9 3 0 9.40 3.40
8 -3 0 57.99 6.80
-8 3 0 68.49 6.00
7 -3 0 58.99 10.10
7 -3 0 48.60 5.00
7 -3 0 44.20 7.20
-7 3 0 43.10 7.80
-7 3 0 52.39 5.00
6 -3 0 30.90 5.20
6 -3 0 27.40 6.30
6 -3 0 17.40 5.00
6 -3 0 29.30 5.40
-6 3 0 30.80 3.50
-6 3 0 26.50 5.70
5 -3 0 -2.50 1.30
5 -3 0 1.10 1.10
5 -3 0 -1.80 1.20
5 -3 0 1.60 1.30
-5 3 0 1.00 1.10
-5 3 0 2.90 1.80
4 -3 0 0.00 0.90
4 -3 0 1.50 1.00
4 -3 0 2.60 2.20
-4 3 0 1.40 0.80
-4 3 0 2.10 1.60
3 -3 0 766.02 16.20
3 -3 0 765.42 22.50
3 -3 0 760.02 19.90
3 -3 0 769.92 16.70
-3 3 0 737.63 21.00
2 -3 0 11.40 1.90
2 -3 0 8.90 1.50
2 -3 0 8.90 2.10
2 -3 0 7.50 2.00
-2 3 0 7.60 1.50
-2 3 0 10.70 2.20
-2 3 0 8.00 2.00
1 -3 0 768.12 16.40
1 -3 0 733.93 18.40
1 -3 0 760.52 17.30
1 -3 0 774.62 19.40
-1 3 0 761.02 19.30
-1 3 0 785.92 16.40
-1 -3 0 106.59 5.10
-1 -3 0 102.79 5.00
-1 -3 0 107.39 7.00
1 3 0 98.09 6.50
1 3 0 97.49 4.70
1 3 0 102.49 6.20
-2 -3 0 1758.12 40.30
-2 -3 0 1780.62 36.00
-2 -3 0 1801.02 35.90
2 3 0 1776.72 37.20
2 3 0 1718.53 34.60
2 3 0 1691.83 39.00
2 3 0 1838.32 36.10
-3 -3 0 93.49 6.60
-3 -3 0 88.59 6.50
-3 -3 0 90.89 7.80
3 3 0 93.29 6.70
3 3 0 96.19 6.20
3 3 0 93.49 7.30
-4 -3 0 22.90 4.50
-4 -3 0 28.30 5.40
-4 -3 0 26.20 4.90
-4 -3 0 32.00 5.30
4 3 0 23.10 4.60
4 3 0 18.40 3.80
4 3 0 24.90 4.40
-5 -3 0 1.00 1.80
-5 -3 0 5.50 2.40
-5 -3 0 5.00 2.10
-5 -3 0 -0.70 1.50
5 3 0 1.80 1.60
5 3 0 2.70 1.60
5 3 0 4.60 1.80
-6 -3 0 1468.25 41.70
-6 -3 0 1410.66 39.40
-6 -3 0 1451.75 42.40
-6 -3 0 1459.65 41.70
6 3 0 1468.85 39.50
6 3 0 1498.65 44.00
6 3 0 1412.96 39.80
-7 -3 0 11.10 4.00
-7 -3 0 13.30 4.40
-7 -3 0 14.10 4.50
7 3 0 9.20 3.30
7 3 0 13.90 4.10
-8 -3 0 -2.80 1.90
-8 -3 0 -0.60 2.80
-8 -3 0 -4.50 2.10
8 3 0 0.00 3.30
-9 -3 0 50.99 9.30
9 3 0 58.69 7.00
-10 -3 0 25.80 8.20
10 3 0 18.50 5.80
-9 4 0 -0.30 3.00
8 -4 0 10.50 4.00
-8 4 0 15.20 3.50
7 -4 0 93.09 9.00
7 -4 0 108.69 12.00
-7 4 0 96.39 6.60
-7 4 0 104.39 9.70
6 -4 0 40.20 4.30
6 -4 0 38.70 5.60
6 -4 0 42.10 8.50
6 -4 0 51.09 6.70
-6 4 0 40.30 4.10
-6 4 0 42.70 7.20
5 -4 0 331.07 11.40
5 -4 0 322.47 13.60
5 -4 0 316.47 17.00
-5 4 0 332.37 11.40
-5 4 0 332.57 15.80
4 -4 0 46.20 3.40
4 -4 0 43.50 5.80
4 -4 0 45.10 3.60
-4 4 0 41.80 3.70
-4 4 0 46.20 5.10
3 -4 0 51.89 3.90
3 -4 0 52.19 4.90
3 -4 0 51.39 3.40
3 -4 0 48.50 6.40
-3 4 0 49.80 4.60
-3 4 0 46.00 3.80
-3 4 0 47.90 4.50
2 -4 0 1817.32 39.60
2 -4 0 1873.51 36.20
2 -4 0 1805.32 34.60
2 -4 0 1850.61 37.60
2 -4 0 1880.71 38.70
-2 4 0 1860.01 36.40
-2 4 0 1838.22 39.50
1 -4 0 907.71 23.40
1 -4 0 888.51 19.90
1 -4 0 899.41 21.50
1 -4 0 878.61 19.20
1 -4 0 858.71 23.40
-1 4 0 901.41 23.70
0 -4 0 3399.16 59.29
0 -4 0 3500.45 65.19
0 -4 0 3482.65 66.59
0 -4 0 3558.74 57.79
0 4 0 3471.95 59.49
0 4 0 3318.17 65.09
-1 -4 0 256.57 9.10
-1 -4 0 254.37 9.30
1 4 0 269.17 8.90
1 4 0 264.17 11.80
1 4 0 256.27 11.90
-2 -4 0 1952.50 46.50
-2 -4 0 2026.50 40.20
-2 -4 0 1979.70 40.60
2 4 0 2009.80 45.50
2 4 0 1962.40 38.90
2 4 0 1964.80 43.40
-3 -4 0 116.09 7.70
-3 -4 0 135.59 10.20
-3 -4 0 118.19 7.60
3 4 0 124.69 7.90
3 4 0 119.09 8.20
3 4 0 117.69 7.10
3 4 0 125.89 9.10
-4 -4 0 1784.62 47.80
-4 -4 0 1837.72 42.80
-4 -4 0 1812.22 44.20
-4 -4 0 1812.62 45.10
4 4 0 1876.81 42.80
4 4 0 1848.42 43.60
4 4 0 1694.73 44.90
4 4 0 1891.41 46.50
-5 -4 0 778.92 26.80
-5 -4 0 817.32 27.70
-5 -4 0 821.22 30.30
-5 -4 0 835.62 28.20
5 4 0 854.41 26.10
5 4 0 817.32 28.50
5 4 0 786.42 25.20
5 4 0 801.82 27.90
-6 -4 0 854.61 29.70
-6 -4 0 835.12 29.50
-6 -4 0 844.82 30.30
-6 -4 0 825.92 32.10
6 4 0 828.42 30.90
6 4 0 804.62 26.60
6 4 0 809.02 27.30
6 4 0 801.12 29.50
-7 -4 0 9.90 4.30
-7 -4 0 -0.60 2.70
-7 -4 0 5.00 3.80
-7 -4 0 6.30 3.70
7 4 0 6.20 3.00
7 4 0 3.00 3.30
7 4 0 9.60 3.70
7 4 0 0.30 2.50
-8 -4 0 4.00 3.50
-8 -4 0 4.90 3.70
8 4 0 4.00 2.70
8 4 0 3.70 4.20
-9 -4 0 57.19 9.80
9 4 0 53.49 8.40
-8 5 0 55.39 5.50
7 -5 0 -2.80 3.00
7 -5 0 2.00 3.00
-7 5 0 3.80 2.30
-7 5 0 4.10 2.60
6 -5 0 159.58 11.40
6 -5 0 162.88 8.20
6 -5 0 142.79 13.00
-6 5 0 160.28 8.60
-6 5 0 167.88 11.90
5 -5 0 260.67 9.90
5 -5 0 247.88 15.60
-5 5 0 265.37 14.00
-5 5 0 259.27 10.60
4 -5 0 1575.44 38.90
4 -5 0 1641.24 47.50
4 -5 0 1637.74 34.00
4 -5 0 1628.54 32.80
4 -5 0 1638.44 32.30
-4 5 0 1616.44 38.80
-4 5 0 1624.04 34.60
3 -5 0 43.90 5.10
3 -5 0 49.40 3.60
3 -5 0 55.09 4.80
3 -5 0 53.49 4.90
3 -5 0 55.49 5.70
-3 5 0 45.20 5.10
-3 5 0 48.70 4.70
2 -5 0 39.40 5.60
2 -5 0 26.00 3.60
2 -5 0 33.30 4.20
2 -5 0 34.30 3.50
2 -5 0 34.70 3.40
-2 5 0 29.70 3.10
-2 5 0 28.00 4.70
1 -5 0 516.05 18.30
1 -5 0 549.25 14.90
1 -5 0 527.65 16.70
1 -5 0 549.15 18.80
1 -5 0 527.85 14.20
-1 5 0 528.95 18.70
-1 5 0 496.05 15.00
0 -5 0 145.89 6.90
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2 -1 -11 24.60 7.60
-2 1 11 31.40 6.60
1 -1 -11 162.98 10.30
-1 1 11 124.49 13.60
-1 1 11 159.98 13.80
0 -1 -11 -0.50 3.10
0 -1 -11 -0.40 2.00
0 1 11 -6.80 2.80
0 1 11 0.00 2.80
1 1 11 8.00 4.40
1 1 11 4.70 2.90
-2 -1 -11 11.70 4.10
-2 -1 -11 13.30 4.90
2 1 11 10.90 4.20
2 1 11 13.70 4.70
2 1 11 13.10 3.10
-3 -1 -11 315.37 19.20
-3 -1 -11 284.57 16.40
-3 -1 -11 289.67 15.40
3 1 11 294.07 13.30
3 1 11 296.57 26.80
3 1 11 342.57 18.20
-4 -1 -11 2.70 2.60
-4 -1 -11 1.90 2.90
4 1 11 5.00 2.80
4 1 11 5.60 2.30
-5 -1 -11 151.08 11.00
-5 -1 -11 148.59 13.40
5 1 11 146.99 12.00
5 1 11 150.98 9.40
-6 -1 -11 -2.30 2.40
-6 -1 -11 8.40 4.40
6 1 11 1.70 2.10
6 1 11 4.90 2.80
-7 -1 -11 1.60 3.50
-7 -1 -11 3.40 2.90
7 1 11 7.30 2.80
-8 -1 -11 0.70 3.10
-9 -1 -11 4.10 3.00
-2 2 11 -8.30 5.60
-2 2 11 3.60 5.70
1 -2 -11 -1.40 2.50
-1 2 11 -9.80 3.50
0 -2 -11 -2.10 3.00
0 2 11 -4.70 2.70
0 2 11 -5.80 2.70
-1 -2 -11 1.30 2.20
1 2 11 0.30 2.10
1 2 11 2.20 3.40
-2 -2 -11 84.19 8.80
-2 -2 -11 92.59 10.30
2 2 11 102.69 11.50
2 2 11 93.79 7.40
-3 -2 -11 11.30 4.20
3 2 11 17.70 3.60
3 2 11 5.80 4.60
-4 -2 -11 122.49 22.30
4 2 11 125.39 21.30
4 2 11 139.59 21.00
4 2 11 124.69 8.10
-5 -2 -11 0.90 2.50
-5 -2 -11 1.60 2.50
5 2 11 0.30 3.00
5 2 11 3.90 2.00
-6 -2 -11 50.19 6.60
6 2 11 53.99 9.00
6 2 11 46.20 5.50
-7 -2 -11 4.30 3.10
7 2 11 0.70 2.70
-8 -2 -11 3.50 3.20
8 2 11 0.30 3.50
-9 -2 -11 23.00 4.70
-2 3 11 60.09 9.80
1 -3 -11 -0.10 2.20
-1 3 11 -6.20 2.50
-1 3 11 7.20 3.80
0 3 11 63.09 9.90
-1 -3 -11 3.60 3.50
1 3 11 16.70 2.80
1 3 11 10.30 5.00
-2 -3 -11 18.40 4.40
2 3 11 22.20 3.80
2 3 11 25.00 6.70
-3 -3 -11 17.00 5.20
3 3 11 31.90 3.80
3 3 11 33.60 6.70
3 3 11 32.00 7.80
-4 -3 -11 22.90 6.10
-4 -3 -11 15.00 4.90
4 3 11 19.70 5.40
4 3 11 18.50 5.30
4 3 11 17.70 4.70
-5 -3 -11 276.67 24.40
-5 -3 -11 304.87 20.70
5 3 11 288.97 11.70
5 3 11 350.66 22.60
-6 -3 -11 3.40 2.90
-6 -3 -11 8.10 4.30
6 3 11 0.30 1.90
6 3 11 7.40 5.10
-7 -3 -11 35.10 6.30
7 3 11 40.40 5.30
-8 -3 -11 1.30 3.10
8 3 11 -0.70 3.50
8 3 11 -4.90 2.00
-9 -3 -11 68.69 7.60
-1 4 11 59.19 5.60
-1 4 11 45.40 8.70
0 4 11 9.30 5.30
0 4 11 15.30 3.40
1 4 11 32.00 3.80
1 4 11 16.00 6.10
2 4 11 -1.20 1.60
2 4 11 3.80 3.80
-3 -4 -11 6.20 5.10
3 4 11 1.80 4.70
3 4 11 8.50 1.80
-4 -4 -11 6.80 3.30
-4 -4 -11 3.90 3.30
4 4 11 5.80 1.90
4 4 11 6.80 4.20
4 4 11 12.70 3.50
-5 -4 -11 217.08 14.10
5 4 11 208.38 9.10
5 4 11 248.58 16.60
-6 -4 -11 1.70 2.60
6 4 11 5.20 3.80
6 4 11 -1.80 2.10
6 4 11 -0.30 1.50
-7 -4 -11 -3.30 2.90
7 4 11 -1.50 2.70
7 4 11 0.10 2.20
-8 -4 -11 3.60 3.30
8 4 11 3.40 2.90
8 4 11 4.10 3.20
-9 -4 -11 0.90 4.10
-1 5 11 38.20 5.90
0 5 11 4.90 3.10
2 5 11 24.90 5.50
3 5 11 7.70 4.00
-4 -5 -11 39.60 12.50
4 5 11 51.79 15.20
4 5 11 49.10 3.70
4 5 11 55.09 3.40
-5 -5 -11 114.29 14.70
5 5 11 128.39 7.50
-6 -5 -11 32.30 6.60
6 5 11 36.70 4.20
6 5 11 35.80 5.70
7 5 11 -0.30 2.70
7 5 11 -1.50 2.20
8 5 11 45.50 7.20
8 5 11 44.80 6.00
9 5 11 183.48 14.20
-1 6 11 51.99 10.00
0 6 11 14.40 6.20
2 6 11 130.69 13.40
-3 -6 -11 -2.10 3.10
3 6 11 5.00 4.00
6 6 11 -3.30 1.50
6 6 11 -3.70 1.90
7 6 11 2.70 2.40
7 6 11 1.80 2.20
8 6 11 3.90 3.10
8 6 11 6.90 3.00
9 6 11 10.90 4.70
0 7 11 0.50 4.30
1 7 11 12.00 5.00
2 7 11 26.80 6.80
6 7 11 11.40 2.00
6 7 11 7.50 1.90
7 7 11 1.80 3.00
7 7 11 13.30 2.20
8 7 11 6.20 5.90
1 8 11 37.50 7.80
-1 -9 -11 1.70 5.30
1 9 11 -0.20 8.30
-4 3 -12 25.10 7.10
4 -3 12 33.10 6.00
-7 3 -12 4.60 5.90
-3 2 -12 18.70 6.20
-3 2 -12 15.70 4.30
-4 2 -12 -3.80 3.90
-4 2 -12 1.30 4.00
4 -2 12 1.10 2.90
-5 2 -12 61.09 8.90
-5 2 -12 70.89 7.30
5 -2 12 57.49 9.00
-6 2 -12 31.40 6.50
-7 2 -12 -6.50 5.40
-8 2 -12 5.90 5.90
-1 1 -12 13.20 3.90
-2 1 -12 14.80 4.00
-2 1 -12 5.60 4.70
-3 1 -12 73.59 10.80
-3 1 -12 90.99 8.80
-4 1 -12 2.20 3.00
-4 1 -12 -5.30 4.30
-4 1 -12 9.20 3.10
4 -1 12 7.80 3.30
-5 1 -12 13.10 4.90
-5 1 -12 7.60 5.10
-6 1 -12 1.40 4.10
-6 1 -12 -3.80 3.60
6 -1 12 9.20 3.90
-7 1 -12 1.30 5.20
-7 1 -12 -7.80 3.40
1 0 12 -1.70 3.30
-2 0 -12 3.90 3.10
2 0 12 1.00 2.80
-3 0 -12 27.90 5.80
-3 0 -12 41.80 6.90
3 0 12 29.80 5.60
-4 0 -12 16.10 4.90
-4 0 -12 24.80 7.10
-4 0 -12 8.00 4.10
4 0 12 20.80 4.40
4 0 12 13.80 4.30
-5 0 -12 -6.10 4.40
-5 0 -12 -5.60 2.90
5 0 12 0.40 2.90
5 0 12 11.00 4.00
-6 0 -12 118.09 10.50
6 0 12 111.99 9.70
-7 0 -12 6.80 3.10
0 -1 -12 14.70 3.90
0 1 12 15.70 4.70
-1 -1 -12 17.00 5.90
1 1 12 11.80 3.70
-2 -1 -12 -1.60 2.40
2 1 12 4.00 2.90
-3 -1 -12 5.80 3.20
-3 -1 -12 4.80 5.20
3 1 12 4.30 2.80
-4 -1 -12 0.10 3.40
-4 -1 -12 -3.90 2.40
4 1 12 3.40 2.40
-5 -1 -12 92.49 12.30
-5 -1 -12 114.59 10.00
5 1 12 129.39 11.90
-6 -1 -12 -2.20 4.20
-6 -1 -12 -5.80 2.50
6 1 12 2.00 4.30
6 1 12 4.70 2.60
-7 -1 -12 19.30 5.00
-8 -1 -12 3.10 4.00
0 2 12 163.68 10.60
1 2 12 0.70 3.00
2 2 12 2.60 2.90
-3 -2 -12 2.50 2.60
3 2 12 4.80 1.80
-4 -2 -12 33.70 8.30
4 2 12 28.90 4.40
-5 -2 -12 26.90 6.00
5 2 12 39.40 5.20
5 2 12 40.50 7.10
-6 -2 -12 -1.50 2.70
6 2 12 1.80 2.10
6 2 12 0.20 4.30
-7 -2 -12 2.40 5.00
7 2 12 5.70 2.50
-8 -2 -12 4.60 3.90
-9 -2 -12 15.50 4.60
0 3 12 82.19 9.10
1 3 12 8.50 3.00
2 3 12 -2.00 2.90
3 3 12 154.08 8.60
4 3 12 11.20 3.20
-5 -3 -12 13.60 4.90
5 3 12 5.80 2.80
-6 -3 -12 10.60 4.40
6 3 12 15.40 3.10
6 3 12 13.40 5.50
-7 -3 -12 1.20 3.30
7 3 12 11.90 2.70
-8 -3 -12 5.40 3.90
8 3 12 0.20 3.10
8 3 12 12.60 4.50
-9 -3 -12 146.19 10.60
0 4 12 16.40 7.30
1 4 12 5.20 2.70
2 4 12 19.20 3.40
4 4 12 5.60 2.10
6 4 12 16.80 3.80
6 4 12 22.50 4.90
7 4 12 15.10 3.50
7 4 12 19.50 5.30
8 4 12 12.40 4.40
8 4 12 11.00 5.50
0 5 12 4.60 5.30
5 5 12 22.10 3.40
6 5 12 0.90 2.90
6 5 12 -2.70 1.80
7 5 12 11.80 2.80
7 5 12 2.20 3.70
8 5 12 4.90 3.40
8 5 12 12.90 5.20
9 5 12 90.69 11.80
0 6 12 26.00 7.40
1 6 12 80.29 15.60
6 6 12 72.79 6.20
6 6 12 73.79 6.10
7 6 12 -1.20 2.60
-4 1 -13 5.00 4.70
-5 1 -13 23.00 7.20
-5 1 -13 9.70 3.40
-6 1 -13 70.79 10.80
-3 0 -13 9.80 4.10
-3 0 -13 -0.30 5.90
-4 0 -13 41.00 7.10
-5 0 -13 2.80 7.20
-6 0 -13 13.20 5.80
6 0 13 23.00 6.40
2 1 13 11.00 4.20
3 1 13 111.89 9.60
5 1 13 6.00 3.10
-6 -1 -13 -12.20 4.80
-7 -1 -13 3.50 3.50
7 1 13 19.60 5.30
2 2 13 16.20 4.30
3 2 13 86.39 7.50
4 2 13 47.70 5.70
5 2 13 7.30 2.80
6 2 13 135.69 10.00
-8 -2 -13 -4.90 4.50
3 3 13 9.90 3.00
4 3 13 2.10 2.60
5 3 13 5.60 2.80
6 3 13 26.70 4.70
7 3 13 8.10 3.70
5 4 13 114.89 7.30
6 4 13 59.29 5.70
6 4 13 47.40 7.60
7 4 13 14.30 5.80
7 4 13 8.60 3.50
8 4 13 22.00 4.80
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 88909
_shelx_res_file
;
TITL DRSS_UMA_3AH_11082022_0m_a.res in P-1
shelx.res
created by SHELXL-2019/3 at 20:00:21 on 07-Mar-2025
CELL 0.71073 8.3562 9.2666 9.9151 76.685 65.316 84.909
ZERR 2.00 0.0004 0.0004 0.0004 0.002 0.001 0.002
LATT 1
SFAC C H N O
UNIT 30 30 6 4
MERG 2
DFIX 0.86 0.01 N2 H2A
FMAP 2
ACTA
TEMP 25
BOND
BOND $H
CONF
WPDB 1
EQIV $1 1-x,2-y,-z
EQIV $2 -1+x,y,z
EQIV $3 -2+x,y,1+z
HTAB O2 O1_$1
HTAB N1 O1_$2
HTAB N1 O2_$3
L.S. 20
PLAN -5
WGHT 0.051100 0.209300
FVAR 2.26202
MOLE 1
O1 4 0.154255 0.900088 0.199127 11.00000 0.04077 0.06576 =
0.06060 -0.02834 -0.02255 0.00087
O2 4 0.992592 0.847281 -0.285752 11.00000 0.03851 0.06983 =
0.08126 -0.04067 -0.00783 -0.00615
AFIX 147
H2 2 0.939270 0.922396 -0.261740 11.00000 -1.50000
AFIX 0
N1 3 -0.675207 0.838305 0.414450 11.00000 0.03638 0.09890 =
0.05746 -0.02251 -0.01411 -0.00494
AFIX 93
H1A 2 -0.730474 0.838506 0.509568 11.00000 -1.20000
H1B 2 -0.733195 0.836403 0.360773 11.00000 -1.20000
AFIX 0
N2 3 0.149165 0.772846 0.031956 11.00000 0.03381 0.05495 =
0.05512 -0.02375 -0.01445 -0.00199
N3 3 0.330325 0.760905 -0.034961 11.00000 0.03326 0.05031 =
0.04970 -0.01591 -0.01251 -0.00227
C1 1 -0.222961 0.837399 0.129408 11.00000 0.04265 0.05012 =
0.03786 -0.01276 -0.01502 -0.00273
AFIX 43
H1 2 -0.164218 0.833788 0.027285 11.00000 -1.20000
AFIX 0
C2 1 -0.404274 0.838438 0.194455 11.00000 0.04265 0.05448 =
0.04575 -0.01394 -0.02194 -0.00192
AFIX 43
H2B 2 -0.466420 0.837429 0.135719 11.00000 -1.20000
AFIX 0
C3 1 -0.495416 0.841007 0.348664 11.00000 0.03692 0.04911 =
0.04733 -0.01083 -0.01501 -0.00249
C4 1 -0.397860 0.844130 0.433285 11.00000 0.04421 0.06350 =
0.03625 -0.01105 -0.01319 0.00016
AFIX 43
H4 2 -0.456202 0.844926 0.536114 11.00000 -1.20000
AFIX 0
C5 1 -0.217317 0.846031 0.366592 11.00000 0.04288 0.05855 =
0.04202 -0.01277 -0.02014 0.00018
AFIX 43
H5 2 -0.155097 0.850317 0.424490 11.00000 -1.20000
AFIX 0
C6 1 -0.125312 0.841656 0.213546 11.00000 0.03609 0.04149 =
0.04109 -0.01079 -0.01463 -0.00177
C7 1 0.069321 0.842589 0.148490 11.00000 0.03814 0.04165 =
0.04481 -0.00999 -0.01691 -0.00138
C8 1 0.389148 0.668263 -0.122343 11.00000 0.04062 0.04477 =
0.04546 -0.01327 -0.01732 -0.00115
C9 1 0.274744 0.574950 -0.152345 11.00000 0.04878 0.09512 =
0.11323 -0.06458 -0.03241 0.00441
AFIX 33
H9A 2 0.347537 0.514173 -0.221098 11.00000 -1.50000
H9B 2 0.199464 0.512823 -0.058500 11.00000 -1.50000
H9C 2 0.204057 0.638171 -0.196627 11.00000 -1.50000
AFIX 0
C10 1 0.583597 0.651434 -0.193479 11.00000 0.04050 0.04354 =
0.03805 -0.01140 -0.01475 -0.00016
C11 1 0.695027 0.761287 -0.205006 11.00000 0.04032 0.04462 =
0.03951 -0.01631 -0.01212 0.00087
AFIX 43
H11 2 0.647841 0.846282 -0.168357 11.00000 -1.20000
AFIX 0
C12 1 0.876241 0.744028 -0.271076 11.00000 0.04032 0.05349 =
0.04087 -0.01807 -0.01202 -0.00241
C13 1 0.947888 0.616561 -0.324933 11.00000 0.03970 0.05891 =
0.04644 -0.02102 -0.01216 0.00526
AFIX 43
H13 2 1.069377 0.604830 -0.368656 11.00000 -1.20000
AFIX 0
C14 1 0.837852 0.508248 -0.313027 11.00000 0.05253 0.04572 =
0.05186 -0.01981 -0.01586 0.00736
AFIX 43
H14 2 0.885554 0.422900 -0.348736 11.00000 -1.20000
AFIX 0
C15 1 0.656993 0.524480 -0.248606 11.00000 0.05026 0.04411 =
0.05420 -0.01677 -0.01765 -0.00227
AFIX 43
H15 2 0.584065 0.450565 -0.242003 11.00000 -1.20000
AFIX 0
H2A 2 0.082201 0.730418 0.005494 11.00000 0.06826
HKLF 4
REM DRSS_UMA_3AH_11082022_0m_a.res in P-1
REM wR2 = 0.1336, GooF = S = 1.052, Restrained GooF = 1.052 for all data
REM R1 = 0.0495 for 2620 Fo > 4sig(Fo) and 0.0678 for all 3420 data
REM 186 parameters refined using 1 restraints
END
WGHT 0.0508 0.2108
REM Highest difference peak 0.251, deepest hole -0.151, 1-sigma level 0.033
Q1 1 -0.0346 0.8402 0.1845 11.00000 0.05 0.25
Q2 1 0.3444 0.5760 -0.2871 11.00000 0.05 0.22
Q3 1 0.7819 0.7545 -0.2665 11.00000 0.05 0.21
Q4 1 -0.1685 0.8255 0.1836 11.00000 0.05 0.18
Q5 1 -0.1680 0.8751 0.2813 11.00000 0.05 0.17
;
_shelx_res_checksum 31099
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
O O1 0.15425(14) 0.90009(13) 0.19913(13) 0.0525(3) Uani d 1 . .
O O2 0.99259(14) 0.84728(15) -0.28575(16) 0.0642(4) Uani d 1 . .
H H2 0.939270 0.922396 -0.261740 0.096 Uiso calc 1 . .
N N1 -0.67521(18) 0.83831(19) 0.41445(18) 0.0646(4) Uani d 1 . .
H H1A -0.730474 0.838506 0.509568 0.078 Uiso calc 1 . .
H H1B -0.733195 0.836403 0.360773 0.078 Uiso calc 1 . .
N N2 0.14917(16) 0.77285(15) 0.03196(16) 0.0470(3) Uani d 1 . .
N N3 0.33033(15) 0.76091(14) -0.03496(14) 0.0449(3) Uani d 1 . .
C C1 -0.22296(19) 0.83740(17) 0.12941(16) 0.0432(3) Uani d 1 . .
H H1 -0.164218 0.833788 0.027285 0.052 Uiso calc 1 . .
C C2 -0.4043(2) 0.83844(17) 0.19445(17) 0.0456(3) Uani d 1 . .
H H2B -0.466420 0.837429 0.135719 0.055 Uiso calc 1 . .
C C3 -0.49542(19) 0.84101(17) 0.34866(18) 0.0449(3) Uani d 1 . .
C C4 -0.3979(2) 0.84413(19) 0.43329(17) 0.0490(4) Uani d 1 . .
H H4 -0.456202 0.844926 0.536114 0.059 Uiso calc 1 . .
C C5 -0.2173(2) 0.84603(18) 0.36659(17) 0.0465(4) Uani d 1 . .
H H5 -0.155097 0.850317 0.424490 0.056 Uiso calc 1 . .
C C6 -0.12531(18) 0.84166(16) 0.21355(16) 0.0395(3) Uani d 1 . .
C C7 0.06932(19) 0.84259(16) 0.14849(17) 0.0413(3) Uani d 1 . .
C C8 0.38915(19) 0.66826(16) -0.12234(17) 0.0430(3) Uani d 1 . .
C C9 0.2747(2) 0.5749(3) -0.1523(3) 0.0787(7) Uani d 1 . .
H H9A 0.347537 0.514173 -0.221098 0.118 Uiso calc 1 . .
H H9B 0.199464 0.512823 -0.058500 0.118 Uiso calc 1 . .
H H9C 0.204057 0.638171 -0.196627 0.118 Uiso calc 1 . .
C C10 0.58360(19) 0.65143(16) -0.19348(16) 0.0406(3) Uani d 1 . .
C C11 0.69503(19) 0.76129(16) -0.20501(16) 0.0417(3) Uani d 1 . .
H H11 0.647841 0.846282 -0.168357 0.050 Uiso calc 1 . .
C C12 0.87624(19) 0.74403(17) -0.27108(17) 0.0449(3) Uani d 1 . .
C C13 0.9479(2) 0.61656(19) -0.32493(18) 0.0488(4) Uani d 1 . .
H H13 1.069377 0.604830 -0.368656 0.059 Uiso calc 1 . .
C C14 0.8379(2) 0.50825(18) -0.31303(19) 0.0507(4) Uani d 1 . .
H H14 0.885554 0.422900 -0.348736 0.061 Uiso calc 1 . .
C C15 0.6570(2) 0.52448(17) -0.24861(19) 0.0495(4) Uani d 1 . .
H H15 0.584065 0.450565 -0.242003 0.059 Uiso calc 1 . .
H H2A 0.082(2) 0.730(2) 0.005(2) 0.068(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 0.0408(6) 0.0658(7) 0.0606(7) 0.0009(5) -0.0226(5) -0.0283(6)
O2 0.0385(6) 0.0698(8) 0.0813(9) -0.0062(5) -0.0078(6) -0.0407(7)
N1 0.0364(7) 0.0989(12) 0.0575(9) -0.0049(7) -0.0141(6) -0.0225(8)
N2 0.0338(6) 0.0549(7) 0.0551(8) -0.0020(5) -0.0144(6) -0.0237(6)
N3 0.0333(6) 0.0503(7) 0.0497(7) -0.0023(5) -0.0125(5) -0.0159(6)
C1 0.0427(8) 0.0501(8) 0.0379(7) -0.0027(6) -0.0150(6) -0.0128(6)
C2 0.0427(8) 0.0545(9) 0.0457(8) -0.0019(6) -0.0219(6) -0.0139(7)
C3 0.0369(7) 0.0491(8) 0.0473(8) -0.0025(6) -0.0150(6) -0.0108(7)
C4 0.0442(8) 0.0635(10) 0.0363(7) 0.0002(7) -0.0132(6) -0.0110(7)
C5 0.0429(8) 0.0586(9) 0.0420(8) 0.0002(7) -0.0201(6) -0.0128(7)
C6 0.0361(7) 0.0415(7) 0.0411(7) -0.0018(5) -0.0146(6) -0.0108(6)
C7 0.0381(7) 0.0416(7) 0.0448(8) -0.0014(6) -0.0169(6) -0.0100(6)
C8 0.0406(7) 0.0448(7) 0.0455(8) -0.0011(6) -0.0173(6) -0.0133(6)
C9 0.0488(10) 0.0951(15) 0.1132(18) 0.0044(10) -0.0324(11) -0.0646(14)
C10 0.0405(7) 0.0435(7) 0.0380(7) -0.0002(6) -0.0148(6) -0.0114(6)
C11 0.0403(7) 0.0446(7) 0.0395(7) 0.0009(6) -0.0121(6) -0.0163(6)
C12 0.0403(8) 0.0535(8) 0.0409(7) -0.0024(6) -0.0120(6) -0.0181(7)
C13 0.0397(8) 0.0589(9) 0.0464(8) 0.0053(7) -0.0122(6) -0.0210(7)
C14 0.0525(9) 0.0457(8) 0.0519(9) 0.0074(7) -0.0159(7) -0.0198(7)
C15 0.0503(9) 0.0441(8) 0.0542(9) -0.0023(6) -0.0176(7) -0.0168(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
C12 O2 H2 . . 109.5 ?
C3 N1 H1A . . 120.0 ?
C3 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C7 N2 N3 . . 121.26(12) ?
C7 N2 H2A . . 117.2(13) ?
N3 N2 H2A . . 121.4(13) ?
C8 N3 N2 . . 115.54(12) ?
C2 C1 C6 . . 121.41(13) ?
C2 C1 H1 . . 119.3 ?
C6 C1 H1 . . 119.3 ?
C1 C2 C3 . . 120.25(14) ?
C1 C2 H2B . . 119.9 ?
C3 C2 H2B . . 119.9 ?
N1 C3 C4 . . 121.19(14) ?
N1 C3 C2 . . 120.41(14) ?
C4 C3 C2 . . 118.39(14) ?
C5 C4 C3 . . 120.85(14) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C4 C5 C6 . . 121.19(14) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C5 C6 C1 . . 117.89(13) ?
C5 C6 C7 . . 118.67(13) ?
C1 C6 C7 . . 123.44(13) ?
O1 C7 N2 . . 121.81(13) ?
O1 C7 C6 . . 122.59(13) ?
N2 C7 C6 . . 115.58(12) ?
N3 C8 C10 . . 116.54(13) ?
N3 C8 C9 . . 124.22(14) ?
C10 C8 C9 . . 119.22(13) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C15 . . 119.07(14) ?
C11 C10 C8 . . 120.63(13) ?
C15 C10 C8 . . 120.30(13) ?
C12 C11 C10 . . 120.09(13) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
O2 C12 C11 . . 123.02(13) ?
O2 C12 C13 . . 116.66(13) ?
C11 C12 C13 . . 120.32(14) ?
C14 C13 C12 . . 119.50(14) ?
C14 C13 H13 . . 120.3 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C15 . . 120.83(14) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C14 C15 C10 . . 120.19(14) ?
C14 C15 H15 . . 119.9 ?
C10 C15 H15 . . 119.9 ?
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 C7 . 1.2360(17) ?
O2 C12 . 1.3656(18) ?
O2 H2 . 0.8200 ?
N1 C3 . 1.3652(19) ?
N1 H1A . 0.8600 ?
N1 H1B . 0.8600 ?
N2 C7 . 1.3496(19) ?
N2 N3 . 1.3818(17) ?
N2 H2A . 0.864(9) ?
N3 C8 . 1.2811(19) ?
C1 C2 . 1.377(2) ?
C1 C6 . 1.397(2) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.400(2) ?
C2 H2B . 0.9300 ?
C3 C4 . 1.399(2) ?
C4 C5 . 1.371(2) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.394(2) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.4782(19) ?
C8 C10 . 1.487(2) ?
C8 C9 . 1.501(2) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 C11 . 1.394(2) ?
C10 C15 . 1.395(2) ?
C11 C12 . 1.387(2) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.392(2) ?
C13 C14 . 1.373(2) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.383(2) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
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
O2 H2 O1 2_675 0.82 1.88 2.694(2) 171 yes
N1 H1B O1 1_455 0.86 2.13 2.958(2) 162 yes
N1 H1A O2 1_356 0.86 2.37 3.119(2) 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
C7 N2 N3 C8 . . . . 166.52(15) ?
C6 C1 C2 C3 . . . . -1.2(2) ?
C1 C2 C3 N1 . . . . -178.36(15) ?
C1 C2 C3 C4 . . . . 0.7(2) ?
N1 C3 C4 C5 . . . . 179.65(16) ?
C2 C3 C4 C5 . . . . 0.6(2) ?
C3 C4 C5 C6 . . . . -1.4(3) ?
C4 C5 C6 C1 . . . . 0.9(2) ?
C4 C5 C6 C7 . . . . -179.44(14) ?
C2 C1 C6 C5 . . . . 0.4(2) ?
C2 C1 C6 C7 . . . . -179.23(14) ?
N3 N2 C7 O1 . . . . 0.9(2) ?
N3 N2 C7 C6 . . . . -177.49(13) ?
C5 C6 C7 O1 . . . . -27.6(2) ?
C1 C6 C7 O1 . . . . 152.05(15) ?
C5 C6 C7 N2 . . . . 150.74(15) ?
C1 C6 C7 N2 . . . . -29.6(2) ?
N2 N3 C8 C10 . . . . -178.92(13) ?
N2 N3 C8 C9 . . . . -0.7(2) ?
N3 C8 C10 C11 . . . . -20.1(2) ?
C9 C8 C10 C11 . . . . 161.65(17) ?
N3 C8 C10 C15 . . . . 159.42(15) ?
C9 C8 C10 C15 . . . . -18.9(2) ?
C15 C10 C11 C12 . . . . 0.3(2) ?
C8 C10 C11 C12 . . . . 179.74(13) ?
C10 C11 C12 O2 . . . . -179.94(15) ?
C10 C11 C12 C13 . . . . -0.6(2) ?
O2 C12 C13 C14 . . . . 179.78(15) ?
C11 C12 C13 C14 . . . . 0.4(2) ?
C12 C13 C14 C15 . . . . 0.2(3) ?
C13 C14 C15 C10 . . . . -0.5(3) ?
C11 C10 C15 C14 . . . . 0.3(2) ?
C8 C10 C15 C14 . . . . -179.20(14) ?