#------------------------------------------------------------------------------
#$Date: 2022-05-27 02:55:42 +0100 (Fri, 27 May 2022) $
#$Revision: 275667 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244105.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_2244105
loop_
_publ_author_name
'Dilshad, Sumra'
'\,C\?inar, Emine Berrin'
'Ali, Arif'
'Ahmed, Adeeba'
'Alam, Mohd Jane'
'Ahmad, Musheer'
'Ahmad, Aiman'
'Dege, Necmi'
'Saif, Eiad'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
2,4,6-triaminopyrimidine-1,3-diium dinitrate
;
_journal_coeditor_code MW2185
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989022005333
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac 'C4 H9 N5 2+, 2N O3 -'
_chemical_formula_moiety 'C4 H9 N5 2+, 2(N O3 -)'
_chemical_formula_sum 'C4 H9 N7 O6'
_chemical_formula_weight 251.18
_chemical_name_systematic
;
2,4,6-Triaminopyrimidine-1,3-diium dinitrate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 100.836(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.8650(5)
_cell_length_b 9.9173(6)
_cell_length_c 12.2291(7)
_cell_measurement_reflns_used 8448
_cell_measurement_temperature 276(2)
_cell_measurement_theta_max 25.58
_cell_measurement_theta_min 2.33
_cell_volume 936.86(10)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
and Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), SHELXL2018/3 (Sheldrick, 2015b),
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/3 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 276(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0698
_diffrn_reflns_av_unetI/netI 0.0442
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 13469
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.335
_diffrn_reflns_theta_min 2.637
_exptl_absorpt_coefficient_mu 0.164
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.781
_exptl_crystal_description needle
_exptl_crystal_F_000 520
_exptl_crystal_size_max 0.370
_exptl_crystal_size_mid 0.270
_exptl_crystal_size_min 0.140
_refine_diff_density_max 0.513
_refine_diff_density_min -0.300
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.074
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 154
_refine_ls_number_reflns 2312
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.074
_refine_ls_R_factor_all 0.0460
_refine_ls_R_factor_gt 0.0399
_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^)+(0.0497P)^2^+0.4576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1041
_refine_ls_wR_factor_ref 0.1099
_reflns_number_gt 1993
_reflns_number_total 2312
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file mw2185sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2244105
_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 0.942
_shelx_estimated_absorpt_t_max 0.977
_shelx_hkl_file
;
1 0 0 88.29 7.40
1 0 0 86.39 7.30
3 0 0 1149.69 91.79
-3 0 0 1256.67 92.69
-3 0 0 1017.00 91.69
4 0 0 283.77 25.40
4 0 0 295.97 26.10
-4 0 0 336.07 26.70
-5 0 0 1420.16 116.09
-5 0 0 1530.05 117.59
5 0 0 1390.56 116.79
5 0 0 1404.26 115.99
6 0 0 39.80 5.00
6 0 0 44.80 6.10
-6 0 0 36.40 5.00
-6 0 0 44.60 6.40
-7 0 0 28.30 6.10
-7 0 0 20.80 4.00
7 0 0 19.60 4.00
7 0 0 19.40 4.70
8 0 0 51.59 6.50
-8 0 0 41.20 8.60
-8 0 0 50.09 6.40
8 0 0 57.29 8.20
9 0 0 1.90 2.40
-9 0 0 1.20 2.20
-9 0 0 3.50 3.60
9 0 0 3.20 2.80
10 0 0 16.20 5.40
-10 0 0 17.40 4.80
-10 0 0 12.50 5.00
-1 -1 0 285.27 25.70
1 -1 0 367.66 26.50
-1 -1 0 374.66 26.60
-1 1 0 289.47 26.20
1 1 0 287.67 26.40
-1 1 0 295.77 26.30
1 1 0 350.76 26.10
-2 -1 0 8.10 1.70
-2 -1 0 4.90 1.10
-2 -1 0 5.10 0.80
2 -1 0 6.30 1.40
2 -1 0 7.90 1.60
2 -1 0 7.20 1.30
2 1 0 6.90 1.20
-2 1 0 7.90 1.70
-2 1 0 7.80 1.30
-2 1 0 5.90 1.20
2 1 0 7.40 1.00
2 1 0 8.00 1.70
4 -1 0 823.12 67.59
-4 -1 0 828.72 68.79
4 -1 0 833.22 68.59
-4 -1 0 758.12 67.19
4 1 0 812.22 67.29
4 1 0 935.01 68.19
-5 -1 0 186.28 17.30
-5 -1 0 173.88 15.60
5 -1 0 160.58 15.70
5 -1 0 184.98 16.90
5 1 0 186.28 16.50
5 1 0 174.08 15.50
-5 1 0 176.28 16.00
-6 -1 0 591.84 50.19
6 -1 0 607.44 50.59
6 -1 0 603.14 51.79
-6 -1 0 583.84 52.19
6 1 0 582.14 50.19
-6 1 0 642.54 50.89
6 1 0 640.94 51.39
-7 -1 0 37.90 5.20
-7 -1 0 42.80 7.10
7 -1 0 35.80 5.20
7 -1 0 45.10 6.80
7 1 0 42.90 6.30
-7 1 0 40.40 5.50
7 1 0 35.30 5.20
-7 1 0 47.60 7.00
-8 -1 0 61.49 9.60
8 -1 0 65.89 7.80
-8 -1 0 57.49 7.00
8 -1 0 46.50 8.20
-8 1 0 60.39 9.20
8 1 0 62.09 8.70
8 1 0 62.39 7.20
-8 1 0 53.09 7.40
9 -1 0 78.79 9.60
-9 -1 0 77.89 11.40
-9 -1 0 81.19 9.20
9 -1 0 81.39 11.00
-9 1 0 67.09 9.30
9 1 0 76.59 9.20
-9 1 0 93.49 12.10
9 1 0 72.59 10.40
-10 -1 0 21.00 4.90
-10 -1 0 27.60 8.00
10 -1 0 23.00 5.10
10 -1 0 26.70 7.00
-10 1 0 28.40 5.80
10 1 0 32.60 7.90
-10 1 0 40.60 9.10
1 -2 0 4.30 0.90
-1 -2 0 4.50 1.40
1 -2 0 7.40 1.60
-1 -2 0 4.90 0.90
1 -2 0 3.90 1.10
-1 2 0 5.40 1.00
1 2 0 6.40 1.60
-1 2 0 4.30 1.20
-1 2 0 4.60 1.10
1 2 0 6.10 1.00
2 -2 0 461.55 36.50
-2 -2 0 421.66 35.80
-2 -2 0 419.96 37.30
2 -2 0 403.16 36.60
-2 -2 0 386.26 36.40
2 -2 0 433.66 37.20
2 2 0 479.05 37.40
-2 2 0 484.35 36.90
-2 2 0 481.15 36.50
2 2 0 474.85 35.90
2 2 0 407.36 36.50
-2 2 0 445.26 37.00
-2 2 0 511.35 37.50
-3 -2 0 74.09 6.80
3 -2 0 83.79 7.50
3 -2 0 75.29 7.70
3 -2 0 71.49 8.10
-3 -2 0 80.89 8.40
3 2 0 86.59 7.00
3 2 0 77.59 7.60
4 -2 0 1025.90 83.79
-4 -2 0 978.40 83.09
4 -2 0 1045.70 84.99
-4 -2 0 999.50 85.09
4 2 0 1109.29 84.19
4 2 0 1033.50 83.19
5 -2 0 158.88 14.70
-5 -2 0 154.98 14.10
5 -2 0 163.78 16.00
-5 -2 0 153.08 16.00
5 2 0 153.78 14.10
-5 2 0 166.08 15.00
5 2 0 182.48 15.30
6 -2 0 4.80 2.80
6 -2 0 4.80 2.20
-6 -2 0 4.40 1.60
-6 -2 0 3.80 2.60
6 2 0 5.70 2.60
-6 2 0 4.80 2.20
-6 2 0 6.30 2.90
6 2 0 6.20 1.90
7 -2 0 103.99 10.60
-7 -2 0 97.19 12.00
-7 -2 0 100.39 9.90
7 -2 0 102.89 11.90
-7 2 0 89.99 10.40
7 2 0 93.19 9.80
7 2 0 107.29 11.20
8 -2 0 35.00 6.20
8 -2 0 35.00 7.20
-8 -2 0 34.50 8.00
-8 -2 0 30.70 4.80
8 2 0 40.50 6.30
8 2 0 34.10 5.10
-8 2 0 49.40 7.70
-8 2 0 33.00 6.10
-9 -2 0 255.97 26.80
9 -2 0 233.38 23.80
-9 -2 0 237.48 23.20
9 -2 0 229.78 25.70
-9 2 0 272.97 24.50
9 2 0 286.17 25.70
-9 2 0 295.47 26.90
-10 -2 0 -0.50 4.20
10 -2 0 -3.40 1.70
10 -2 0 -0.30 2.60
-10 2 0 1.40 3.60
-10 2 0 3.60 2.70
10 2 0 0.20 1.70
0 -3 0 0.60 0.70
0 -3 0 0.40 0.50
0 -3 0 0.00 0.50
0 -3 0 -0.50 0.20
0 3 0 -0.10 0.60
0 3 0 0.10 0.20
0 3 0 0.00 0.30
0 3 0 0.60 0.50
0 3 0 0.30 0.30
-1 -3 0 1088.59 97.89
1 -3 0 1222.68 98.89
-1 -3 0 1280.07 98.99
1 -3 0 1297.07 98.49
1 3 0 1118.79 98.59
-1 3 0 1232.38 98.49
-1 3 0 1271.47 98.79
2 -3 0 1023.40 78.39
2 -3 0 1043.50 79.19
2 -3 0 879.61 79.29
-2 -3 0 992.30 77.39
-2 -3 0 859.31 78.39
-2 -3 0 925.21 79.59
2 3 0 972.90 77.39
2 3 0 1006.40 79.59
-2 3 0 892.61 78.89
2 3 0 983.90 78.59
-2 3 0 977.70 78.79
-2 3 0 1033.70 78.39
-2 3 0 1011.10 79.49
3 -3 0 65.59 6.30
-3 -3 0 58.29 5.30
-3 -3 0 63.79 5.50
-3 -3 0 59.89 7.40
3 -3 0 58.19 7.10
3 -3 0 53.79 6.30
-3 3 0 71.49 6.90
3 3 0 62.09 6.50
-3 3 0 81.29 7.80
3 3 0 63.09 5.50
-3 3 0 56.19 6.70
-4 -3 0 616.74 48.50
-4 -3 0 589.14 48.60
-4 -3 0 602.34 51.29
4 -3 0 592.64 49.50
4 -3 0 561.64 50.79
4 3 0 586.24 48.70
-4 3 0 624.14 49.80
4 3 0 628.54 49.99
-5 -3 0 131.99 12.50
-5 -3 0 139.69 15.10
5 -3 0 140.09 13.40
5 -3 0 141.19 14.90
-5 -3 0 144.29 12.40
5 3 0 161.78 14.10
-5 3 0 147.99 13.70
5 3 0 141.69 12.60
-6 -3 0 37.10 6.40
6 -3 0 30.20 6.60
6 -3 0 48.90 5.50
-6 -3 0 31.30 4.20
6 3 0 48.00 6.10
-6 3 0 40.70 5.40
6 3 0 37.90 4.40
-7 -3 0 57.39 8.90
-7 -3 0 52.49 5.90
7 -3 0 49.80 6.90
7 -3 0 48.20 7.80
7 3 0 68.59 7.90
7 3 0 48.10 6.00
-7 3 0 53.29 7.10
-8 -3 0 15.50 3.10
8 -3 0 11.90 3.60
8 -3 0 5.00 4.30
-8 -3 0 14.20 4.90
-8 3 0 14.60 4.00
8 3 0 18.60 5.00
-8 3 0 25.10 5.90
9 -3 0 91.49 13.90
9 -3 0 97.89 11.90
-9 -3 0 95.59 10.90
-9 -3 0 111.79 14.70
-9 3 0 123.59 12.90
-9 3 0 128.49 14.50
9 3 0 124.09 13.70
-10 -3 0 27.50 5.80
10 -3 0 20.70 7.70
-10 -3 0 36.10 8.90
10 -3 0 28.60 6.10
-10 3 0 34.20 7.90
-10 3 0 34.60 7.20
10 3 0 32.30 7.50
0 -4 0 2452.85 194.28
0 4 0 2344.77 194.38
0 4 0 2424.16 194.08
1 -4 0 2353.66 190.78
-1 -4 0 2464.25 190.88
-1 4 0 2242.08 190.18
-1 4 0 2340.37 190.58
1 4 0 2402.36 190.48
2 -4 0 300.87 28.40
2 -4 0 275.57 27.60
2 -4 0 357.86 27.10
-2 -4 0 307.87 28.70
-2 4 0 276.97 27.40
-2 4 0 369.46 27.30
-2 4 0 357.76 28.70
2 4 0 354.06 27.60
-2 4 0 317.97 28.00
-3 -4 0 235.48 19.40
3 -4 0 239.88 20.60
-3 -4 0 229.68 22.30
3 -4 0 214.48 21.80
-3 4 0 255.47 21.30
-3 4 0 221.08 21.40
-3 4 0 277.57 21.00
3 4 0 240.48 21.00
4 -4 0 13.10 2.60
-4 -4 0 9.10 1.40
-4 -4 0 7.90 1.20
-4 -4 0 6.70 3.10
4 -4 0 9.00 3.30
4 4 0 10.80 2.50
-4 4 0 17.10 3.50
-4 4 0 12.70 2.50
4 4 0 8.20 1.30
-5 -4 0 79.99 11.00
5 -4 0 93.49 9.40
-5 -4 0 85.39 8.20
5 -4 0 92.29 10.90
-5 -4 0 91.89 8.00
-5 4 0 98.39 9.70
5 4 0 106.89 10.00
5 4 0 86.09 8.20
-6 -4 0 503.25 42.50
6 -4 0 531.25 44.00
6 -4 0 495.95 45.90
-6 -4 0 512.55 46.40
-6 4 0 588.44 44.60
6 4 0 486.85 42.60
-7 -4 0 138.39 16.50
-7 -4 0 131.49 12.80
7 -4 0 145.89 14.30
7 -4 0 147.49 16.50
-7 4 0 152.48 14.70
-8 -4 0 3.70 2.10
8 -4 0 3.80 3.70
-8 -4 0 7.70 5.10
8 -4 0 3.60 2.10
8 4 0 11.30 4.40
-8 4 0 9.60 4.10
-8 4 0 4.70 2.50
-9 -4 0 0.20 2.80
9 -4 0 1.90 3.70
-9 -4 0 4.30 2.00
9 -4 0 3.00 2.80
-9 4 0 5.30 3.60
9 4 0 2.00 2.50
-9 4 0 3.00 3.00
0 -5 0 1.20 1.10
0 5 0 0.70 0.50
0 5 0 0.80 0.50
0 5 0 1.00 0.70
1 -5 0 2.00 0.90
-1 -5 0 0.70 1.20
1 -5 0 0.80 1.50
1 -5 0 1.40 1.20
-1 5 0 1.20 1.00
-1 5 0 2.20 0.70
1 5 0 1.90 0.50
-1 5 0 2.60 0.90
-1 5 0 2.10 1.10
1 5 0 1.60 0.90
-2 -5 0 7.30 2.60
2 -5 0 5.00 2.20
2 -5 0 5.70 1.60
2 -5 0 3.50 1.80
-2 5 0 6.20 1.90
-2 5 0 5.90 1.60
2 5 0 7.30 2.00
-3 -5 0 1.00 2.20
3 -5 0 3.10 1.30
3 -5 0 1.20 1.30
3 5 0 2.70 1.40
-3 5 0 0.20 1.10
-3 5 0 2.40 1.20
-4 -5 0 177.68 19.60
-4 -5 0 192.58 16.00
4 -5 0 160.48 18.90
4 -5 0 202.18 17.60
-4 5 0 215.38 18.50
4 5 0 209.28 18.30
-4 5 0 208.58 17.90
-5 -5 0 1.60 0.90
5 -5 0 3.40 1.90
-5 -5 0 4.00 2.50
5 -5 0 4.00 3.00
-5 -5 0 2.00 0.60
-5 5 0 5.00 1.90
-5 5 0 9.40 2.90
5 5 0 4.10 2.10
6 -5 0 83.49 9.00
-6 -5 0 73.59 7.30
-6 -5 0 69.99 7.10
6 -5 0 87.09 10.80
-6 -5 0 73.29 10.90
6 5 0 97.29 10.00
-6 5 0 89.19 9.50
7 -5 0 1.70 2.70
7 -5 0 3.30 2.10
-7 -5 0 2.20 3.90
-7 -5 0 0.00 1.10
7 5 0 0.20 1.70
-7 5 0 4.50 3.20
-7 5 0 -2.10 1.80
8 -5 0 64.59 10.90
8 -5 0 85.89 10.00
-8 -5 0 85.29 12.50
-8 -5 0 63.69 7.70
8 5 0 94.29 10.90
-8 5 0 92.79 10.60
9 -5 0 30.00 6.30
-9 -5 0 41.40 9.60
9 -5 0 24.30 7.30
-9 5 0 29.40 6.20
9 5 0 49.40 8.10
0 -6 0 1141.69 99.39
0 6 0 1272.47 96.69
0 6 0 1292.07 96.99
0 6 0 1097.39 98.19
1 -6 0 1576.54 126.99
1 -6 0 1487.05 129.49
1 -6 0 1580.44 129.09
-1 -6 0 1517.85 129.49
-1 6 0 1454.65 128.19
-1 6 0 1642.14 126.99
1 6 0 1706.73 126.09
1 6 0 1586.04 126.29
1 6 0 1624.84 128.09
2 -6 0 3.80 1.30
-2 -6 0 0.10 1.80
2 -6 0 5.80 2.20
2 -6 0 7.20 3.10
-2 6 0 4.20 2.20
2 6 0 5.50 1.90
-2 6 0 4.70 1.40
3 -6 0 614.94 52.39
3 -6 0 663.63 53.79
3 -6 0 586.84 54.69
-3 -6 0 585.04 54.99
-3 6 0 659.73 53.49
3 6 0 668.73 53.39
-3 6 0 651.93 52.59
-4 -6 0 79.79 10.50
4 -6 0 75.09 10.20
4 -6 0 68.99 8.20
4 6 0 86.49 9.10
-4 6 0 94.09 9.40
-4 6 0 69.09 8.20
-5 -6 0 298.47 30.40
5 -6 0 286.97 29.60
5 -6 0 292.87 27.40
-5 6 0 325.17 27.90
5 6 0 363.86 28.90
-6 -6 0 13.60 1.70
-6 -6 0 5.40 3.60
6 -6 0 9.40 3.20
6 -6 0 9.60 4.00
-6 -6 0 10.40 1.50
-6 6 0 16.00 4.10
-6 6 0 17.80 4.80
6 6 0 16.20 4.40
-7 -6 0 3.10 4.10
7 -6 0 14.40 4.00
7 6 0 11.10 3.90
-7 6 0 9.80 3.90
-7 6 0 16.60 4.50
-8 -6 0 2.70 1.30
-8 -6 0 8.80 5.40
8 -6 0 5.90 3.20
8 -6 0 4.90 4.90
-8 6 0 4.20 4.50
-8 6 0 9.60 4.20
8 6 0 12.90 5.40
9 -6 0 428.26 39.80
9 -6 0 421.66 43.00
-9 -6 0 449.56 44.00
-9 6 0 489.35 41.20
0 -7 0 0.20 1.60
0 7 0 -0.90 0.60
0 7 0 -1.20 1.20
1 -7 0 121.09 14.30
-1 -7 0 122.59 14.70
1 -7 0 134.39 15.10
-1 7 0 141.29 12.50
1 7 0 148.49 13.80
1 7 0 130.19 11.70
1 7 0 163.08 11.60
-1 7 0 129.29 13.80
2 -7 0 350.66 33.90
2 -7 0 349.17 31.10
2 -7 0 384.26 33.20
-2 -7 0 323.27 33.60
-2 7 0 363.56 32.80
-2 7 0 383.96 31.20
2 7 0 420.16 32.60
3 -7 0 718.93 65.89
3 -7 0 730.33 62.99
3 -7 0 810.62 64.89
-3 -7 0 685.03 65.99
-3 7 0 771.92 63.19
-3 7 0 796.12 64.39
3 7 0 838.92 64.39
4 -7 0 7.40 2.30
-4 -7 0 5.60 3.90
4 -7 0 8.20 3.80
4 7 0 10.40 3.10
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-6 -2 14 74.59 9.00
-6 -2 14 67.59 9.80
-6 2 14 68.19 9.50
6 2 -14 40.50 8.00
-5 -2 14 1.80 3.70
-5 -2 14 6.20 2.90
5 -2 -14 4.60 4.40
-5 2 14 3.80 3.90
5 2 -14 4.40 2.90
5 2 -14 4.00 2.40
-4 -2 14 7.30 3.80
4 -2 -14 6.20 4.30
4 2 -14 8.40 3.50
-4 2 14 7.80 4.20
4 2 -14 9.10 3.60
-3 -2 14 -0.70 2.60
3 -2 -14 2.70 3.30
3 2 -14 -0.30 2.50
-3 2 14 0.00 2.50
3 2 -14 0.20 2.30
2 -2 -14 43.50 7.40
-2 -2 14 43.00 7.80
2 2 -14 36.10 7.20
-2 2 14 50.29 8.70
-2 2 14 44.60 6.50
2 2 -14 33.00 5.10
1 -2 -14 43.40 6.50
-1 -2 14 48.20 7.30
-1 2 14 39.20 6.50
-1 2 14 49.20 8.40
1 2 -14 34.50 7.90
0 -2 14 1.10 3.50
0 -2 -14 4.60 3.40
0 2 14 -1.80 1.70
0 2 14 2.10 3.50
0 2 -14 1.40 3.70
-1 -2 -14 723.83 60.39
1 -2 14 751.92 60.89
1 2 14 709.33 60.89
-1 2 -14 607.84 60.99
-2 -2 -14 54.19 9.10
2 -2 14 32.60 7.20
-2 2 -14 44.40 10.20
2 2 14 39.10 8.20
3 -2 14 9.10 4.30
-3 -2 -14 3.60 4.20
-3 2 -14 11.20 5.30
3 2 14 4.10 3.80
-6 -3 14 65.39 9.50
6 -3 -14 50.59 10.80
-6 -3 14 71.79 9.40
-6 3 14 73.99 9.50
6 3 -14 34.90 7.90
6 3 -14 46.80 7.40
-5 -3 14 48.90 8.80
-5 -3 14 66.89 9.30
5 -3 -14 48.40 10.50
5 3 -14 40.30 7.30
5 3 -14 54.49 7.50
-5 3 14 53.19 8.00
-4 -3 14 2.40 3.10
-4 -3 14 3.30 3.70
4 -3 -14 -3.10 3.00
4 3 -14 6.30 2.80
4 3 -14 1.90 2.10
-3 -3 14 3.70 3.50
3 -3 -14 8.30 4.80
-3 3 14 8.60 3.90
3 3 -14 8.80 4.00
2 -3 -14 0.80 2.90
-2 -3 14 7.30 3.30
2 3 -14 5.70 4.00
-2 3 14 -0.10 2.40
-2 3 14 -1.70 2.20
-1 -3 14 195.38 18.30
-1 3 14 144.69 16.80
-1 3 14 167.18 18.10
1 3 -14 161.88 18.00
0 -3 -14 49.60 6.80
0 -3 14 53.59 8.00
0 3 -14 43.90 9.80
0 3 14 42.30 7.40
0 3 14 60.09 8.40
1 -3 14 300.27 26.80
-1 -3 -14 253.37 25.70
1 3 14 283.37 26.90
-1 3 -14 263.87 27.80
-2 -3 -14 131.89 16.80
2 -3 14 178.78 17.50
2 3 14 166.48 17.80
-2 3 -14 151.68 19.00
-3 -3 -14 -3.50 3.50
3 -3 14 0.40 2.50
3 3 14 1.20 3.70
-3 3 -14 -5.30 4.60
-5 -4 14 2.30 3.50
-5 -4 14 2.90 3.50
5 -4 -14 3.80 4.80
5 4 -14 3.50 2.70
5 4 -14 1.30 2.70
4 -4 -14 22.20 7.80
-4 -4 14 13.30 5.60
-4 -4 14 20.00 5.10
4 4 -14 18.30 3.90
-4 4 14 12.20 4.60
4 4 -14 19.60 4.70
-3 -4 14 15.90 5.50
3 -4 -14 7.20 4.30
-3 -4 14 9.30 4.40
-3 4 14 10.40 4.90
3 4 -14 6.10 3.50
-3 4 14 9.20 4.30
-2 -4 14 268.77 23.50
2 -4 -14 221.28 25.10
-2 4 14 233.58 23.60
-2 4 14 229.38 23.50
2 4 -14 212.98 23.30
-1 -4 14 17.40 4.90
-1 4 14 14.00 4.40
1 4 -14 11.60 4.40
-1 4 14 12.30 4.50
0 -4 14 -1.50 2.30
0 -4 -14 2.50 2.70
0 4 14 -0.60 2.30
0 4 -14 -1.00 4.00
0 4 14 -3.90 3.00
-1 -4 -14 86.09 10.90
-1 4 -14 110.39 14.20
1 4 14 79.49 11.00
-2 -4 -14 45.90 9.30
2 -4 14 53.39 8.20
2 4 14 74.69 9.60
-2 4 -14 54.69 11.60
-5 -5 14 73.29 9.00
-5 -5 14 49.80 10.60
5 -5 -14 71.39 13.80
-5 5 14 68.39 10.20
5 5 -14 46.70 8.00
5 5 -14 54.49 8.00
-4 -5 14 -2.90 3.20
4 -5 -14 -3.10 2.10
-4 -5 14 2.00 3.10
4 5 -14 10.70 4.10
4 5 -14 2.90 3.20
-4 5 14 -3.30 2.60
-3 -5 14 100.09 13.70
3 -5 -14 103.59 15.40
-3 -5 14 112.49 12.10
3 5 -14 75.89 11.90
-3 5 14 117.99 13.20
-3 5 14 87.49 12.60
-2 -5 14 80.39 9.90
-2 -5 14 76.39 12.90
2 -5 -14 48.40 11.40
-2 5 14 59.59 9.90
-2 5 14 78.19 10.60
2 5 -14 51.29 9.40
-1 -5 14 -3.70 3.00
-1 5 14 -3.60 3.00
-1 5 14 -3.50 3.30
1 5 -14 -3.20 3.40
0 -5 14 177.78 16.60
0 5 -14 121.49 17.30
0 5 14 149.29 16.90
0 5 14 144.59 16.70
-1 -5 -14 18.00 6.10
1 -5 14 43.40 7.50
-1 5 -14 32.00 8.60
1 5 14 34.50 7.60
1 5 14 31.10 6.80
4 -6 -14 14.20 7.40
-4 -6 14 -1.60 3.20
-4 -6 14 7.30 4.20
-4 6 14 -2.40 3.80
-4 6 14 0.60 3.30
4 6 -14 -3.90 2.60
-3 -6 14 102.59 10.70
3 -6 -14 71.69 12.80
-3 -6 14 76.49 12.30
-3 6 14 59.29 10.80
3 6 -14 65.79 10.10
-3 6 14 76.89 10.90
2 -6 -14 41.00 9.30
-2 -6 14 19.20 6.80
-2 -6 14 34.30 6.70
-2 6 14 24.90 6.70
-2 6 14 29.50 7.40
2 6 -14 26.00 7.30
-1 -6 14 13.70 4.70
-1 6 14 10.30 4.70
1 6 -14 5.80 4.40
-1 6 14 4.20 4.80
0 -6 14 21.40 5.30
0 6 -14 19.00 5.70
0 6 14 21.00 7.00
0 6 14 39.70 7.70
-5 0 15 -0.40 2.80
5 0 -15 2.50 3.40
-4 0 15 -2.80 3.50
4 0 -15 -0.30 2.80
3 0 -15 -2.30 1.80
-3 0 15 -0.50 2.00
3 0 -15 2.30 2.90
2 0 -15 -0.10 2.40
-2 0 15 -3.90 2.50
2 0 -15 -3.40 2.00
-2 0 15 2.70 2.10
-1 0 15 -2.20 2.20
1 0 -15 -3.50 2.90
0 0 -15 0.20 3.20
0 0 15 1.60 3.50
-1 0 -15 -3.40 3.70
1 0 15 -2.80 3.50
5 -1 -15 14.60 5.40
-5 -1 15 16.00 4.80
-5 1 15 25.80 6.20
5 1 -15 12.10 4.70
4 -1 -15 13.40 5.30
-4 -1 15 15.70 5.10
-4 1 15 19.50 4.90
4 1 -15 11.10 4.70
3 -1 -15 10.20 3.90
3 -1 -15 -1.60 2.00
-3 -1 15 0.90 2.70
-3 1 15 -2.40 2.80
3 1 -15 -0.90 2.60
3 1 -15 6.00 2.70
2 -1 -15 76.69 10.80
-2 -1 15 103.69 12.50
2 1 -15 90.69 10.90
-2 1 15 90.79 11.70
-1 -1 15 12.70 4.50
1 -1 -15 7.00 3.90
1 1 -15 8.70 4.20
-1 1 15 1.00 2.40
-1 1 15 13.50 4.50
0 -1 15 58.39 9.00
0 -1 -15 62.39 9.80
0 1 15 53.59 9.90
0 1 -15 66.29 10.20
1 -1 15 22.40 5.70
-1 -1 -15 18.20 5.70
1 1 15 12.20 4.90
-1 1 -15 17.20 6.00
-2 -1 -15 361.76 34.40
2 -1 15 342.27 33.60
2 1 15 355.46 33.80
-2 1 -15 357.36 35.10
5 -2 -15 21.50 6.20
-5 -2 15 24.70 6.50
5 2 -15 27.70 6.50
-5 2 15 30.10 7.20
-4 -2 15 0.00 3.30
4 -2 -15 3.50 4.00
-4 2 15 1.10 2.80
4 2 -15 -5.00 2.20
3 -2 -15 132.39 16.70
-3 -2 15 166.68 16.70
-3 2 15 156.28 17.00
3 2 -15 123.59 14.80
-2 -2 15 223.68 20.20
2 -2 -15 171.08 19.30
2 2 -15 163.98 18.40
-2 2 15 193.48 19.80
-2 2 15 166.58 18.20
-1 -2 15 763.42 62.19
-1 2 15 730.93 62.19
1 2 -15 640.94 61.29
0 -2 15 53.19 9.20
0 -2 -15 44.50 8.10
0 2 -15 36.20 8.60
0 2 15 42.20 8.40
1 -2 15 257.27 24.90
-1 -2 -15 226.58 24.20
-1 2 -15 254.47 26.30
1 2 15 251.37 25.10
-5 -3 15 4.10 4.10
-5 -3 15 1.40 3.30
5 -3 -15 5.90 4.90
5 3 -15 -1.80 3.30
5 3 -15 1.10 3.20
-5 3 15 -0.40 3.30
-4 -3 15 18.10 5.60
4 -3 -15 10.50 5.10
4 3 -15 14.20 4.60
-4 3 15 26.00 5.10
3 -3 -15 8.50 4.50
-3 -3 15 -2.00 3.20
-3 3 15 0.60 2.20
3 3 -15 2.70 3.30
-3 3 15 -2.20 3.80
-2 -3 15 187.88 17.50
2 -3 -15 147.79 17.40
-2 3 15 151.88 17.20
2 3 -15 129.39 16.10
-2 3 15 138.19 16.00
-1 -3 15 3.40 3.80
1 -3 -15 0.10 2.10
-1 3 15 8.40 3.00
-1 3 15 1.20 3.30
1 3 -15 3.70 4.30
0 -3 15 12.80 4.50
0 -3 -15 2.80 3.00
0 3 15 -3.60 2.60
0 3 15 1.30 2.40
0 3 -15 0.60 3.20
1 -3 15 130.99 15.30
-1 -3 -15 110.19 13.90
-1 3 -15 129.59 16.90
1 3 15 147.99 15.70
-4 -4 15 26.90 6.40
4 -4 -15 18.90 6.60
-4 -4 15 11.60 5.40
-4 4 15 19.80 5.70
4 4 -15 14.90 4.90
3 -4 -15 37.60 8.50
-3 -4 15 39.70 7.70
-3 4 15 24.50 6.70
3 4 -15 17.50 5.30
-3 4 15 26.10 6.50
2 -4 -15 60.79 10.50
-2 -4 15 78.79 10.10
2 4 -15 55.59 9.90
-2 4 15 77.69 10.10
-2 4 15 62.59 9.80
-1 -4 15 38.30 7.00
-1 4 15 29.90 7.20
-1 4 15 28.10 7.40
1 4 -15 22.10 6.40
0 -4 15 31.10 6.60
0 4 -15 12.00 6.40
0 4 15 19.60 5.40
0 4 15 3.70 3.10
3 -5 -15 44.00 9.90
-3 5 15 20.00 6.90
2 -5 -15 4.30 4.90
-2 -5 15 4.10 3.20
-2 5 15 9.50 4.50
2 5 -15 0.50 3.60
-2 5 15 5.20 3.00
-1 -5 15 9.60 3.50
1 5 -15 14.30 5.20
-1 5 15 11.50 4.20
-1 5 15 -1.20 4.20
-3 0 16 21.70 5.80
-1 0 16 -2.10 2.30
0 0 16 265.27 24.70
0 0 -16 214.48 23.80
3 -1 -16 1.10 3.30
-3 -1 16 3.60 4.10
-3 1 16 4.00 3.60
-3 1 16 1.10 2.80
3 1 -16 -0.80 2.90
-2 -1 16 247.08 24.00
-2 1 16 233.08 23.90
2 1 -16 213.48 22.30
1 -1 -16 7.90 4.80
-1 -1 16 31.00 6.30
1 1 -16 24.80 6.20
-1 1 16 15.80 5.00
3 -2 -16 5.30 4.30
-3 -2 16 4.60 3.20
-3 2 16 -2.10 3.40
3 2 -16 0.50 3.60
-3 2 16 -0.10 2.10
-2 -2 16 1.70 3.70
2 2 -16 -4.10 3.50
-2 2 16 3.10 3.70
-2 2 16 8.70 3.00
1 -2 -16 -4.50 2.80
-1 -2 16 -2.00 3.00
-1 2 16 0.30 3.10
1 2 -16 -5.90 3.10
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 26311
_shelx_res_file
;
TITL shelxt_a.res in P2(1)/c
shelx.res
created by SHELXL-2018/3 at 17:38:06 on 10-Feb-2022
CELL 0.71073 7.8650 9.9173 12.2291 90.000 100.836 90.000
ZERR 4.00 0.0005 0.0006 0.0007 0.000 0.002 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H N O
UNIT 16 36 28 24
MERG 2
MORE -1
HTAB N5 O4
EQIV $1 -x+1, y-1/2, -z+3/2
HTAB N2 O1_$1
HTAB N4 O6
EQIV $2 -x+2, y-1/2, -z+1/2
HTAB N4 O5_$2
HTAB N4 O6_$2
HTAB N4 N7_$2
HTAB N1 O2
HTAB N1 N6
HTAB N1 O3_$1
EQIV $3 x, y-1, z
HTAB N3 O3_$3
HTAB N3 O2_$3
HTAB N3 O5_$3
HTAB C3 O5_$3
FMAP 2
PLAN 5
SIZE 0.140 0.270 0.370
ACTA
BOND $H
CONF
LIST 6
L.S. 30
TEMP 0.00
WGHT 0.049700 0.457600
FVAR 0.93262
O3 4 0.542631 0.804195 0.714157 11.00000 0.01842 0.01012 =
0.01378 -0.00039 0.00283 0.00181
O5 4 0.884897 0.764721 0.367058 11.00000 0.01950 0.01055 =
0.01300 0.00020 -0.00061 -0.00046
O1 4 0.507505 0.592793 0.754384 11.00000 0.02441 0.01262 =
0.01534 0.00211 0.00876 -0.00067
O6 4 0.931917 0.566914 0.302780 11.00000 0.02544 0.01437 =
0.01397 -0.00175 0.00879 0.00179
O4 4 0.804907 0.586623 0.445319 11.00000 0.03444 0.01488 =
0.01659 0.00181 0.01425 -0.00112
O2 4 0.649740 0.647861 0.625122 11.00000 0.03284 0.01408 =
0.01895 -0.00141 0.01630 0.00080
N5 3 0.778214 0.314432 0.472139 11.00000 0.01404 0.00806 =
0.00705 0.00035 0.00049 -0.00019
AFIX 43
H5 2 0.787384 0.398958 0.458644 11.00000 -1.20000
AFIX 0
N2 3 0.683414 0.143525 0.575343 11.00000 0.01327 0.01132 =
0.00681 0.00080 0.00183 -0.00114
AFIX 43
H2 2 0.634287 0.118719 0.629218 11.00000 -1.20000
AFIX 0
N4 3 0.923078 0.272247 0.329486 11.00000 0.01872 0.01158 =
0.00873 0.00042 0.00411 0.00046
AFIX 93
H4A 2 0.929637 0.358122 0.321423 11.00000 -1.20000
H4B 2 0.967123 0.218902 0.286854 11.00000 -1.20000
AFIX 0
N6 3 0.566914 0.680701 0.698512 11.00000 0.01400 0.01189 =
0.00774 -0.00037 -0.00013 0.00037
N7 3 0.873101 0.639265 0.371526 11.00000 0.01259 0.01327 =
0.00777 0.00037 -0.00145 0.00032
N1 3 0.639010 0.365919 0.616955 11.00000 0.01806 0.01064 =
0.01059 -0.00005 0.00333 -0.00011
AFIX 93
H1A 2 0.649848 0.450490 0.604304 11.00000 -1.20000
H1B 2 0.588658 0.340225 0.670025 11.00000 -1.20000
AFIX 0
N3 3 0.718409 -0.081749 0.536997 11.00000 0.01736 0.01009 =
0.01149 0.00113 0.00199 -0.00054
AFIX 93
H3A 2 0.666228 -0.100504 0.590919 11.00000 -1.20000
H3B 2 0.754039 -0.145693 0.499473 11.00000 -1.20000
AFIX 0
C1 1 0.698787 0.276852 0.555808 11.00000 0.00948 0.01274 =
0.00713 0.00016 -0.00260 -0.00029
C4 1 0.845172 0.222167 0.407533 11.00000 0.01029 0.01247 =
0.00555 -0.00058 -0.00321 0.00004
C3 1 0.826318 0.085378 0.426477 11.00000 0.01215 0.01066 =
0.00719 -0.00148 -0.00058 0.00091
AFIX 43
H3 2 0.868341 0.021484 0.382632 11.00000 -1.20000
AFIX 0
C2 1 0.743939 0.045822 0.511702 11.00000 0.00954 0.01181 =
0.00816 -0.00083 -0.00401 -0.00003
HKLF 4
REM shelxt_a.res in P2(1)/c
REM wR2 = 0.1099, GooF = S = 1.074, Restrained GooF = 1.074 for all data
REM R1 = 0.0399 for 1993 Fo > 4sig(Fo) and 0.0460 for all 2312 data
REM 154 parameters refined using 0 restraints
END
WGHT 0.0495 0.4599
REM Highest difference peak 0.513, deepest hole -0.300, 1-sigma level 0.065
Q1 1 0.8432 0.1510 0.4157 11.00000 0.05 0.51
Q2 1 0.7006 0.2111 0.5638 11.00000 0.05 0.44
Q3 1 0.7203 0.0914 0.5410 11.00000 0.05 0.31
Q4 1 0.7205 -0.0139 0.5192 11.00000 0.05 0.31
Q5 1 0.8091 0.0697 0.4767 11.00000 0.05 0.29
;
_shelx_res_checksum 30275
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 O3 0.54263(12) 0.80420(9) 0.71416(8) 0.0141(2) Uani d 1 . .
O O5 0.88490(13) 0.76472(9) 0.36706(8) 0.0148(2) Uani d 1 . .
O O1 0.50750(13) 0.59279(10) 0.75438(8) 0.0168(2) Uani d 1 . .
O O6 0.93192(13) 0.56691(10) 0.30278(8) 0.0173(2) Uani d 1 . .
O O4 0.80491(14) 0.58662(10) 0.44532(8) 0.0207(2) Uani d 1 . .
O O2 0.64974(14) 0.64786(10) 0.62512(9) 0.0205(2) Uani d 1 . .
N N5 0.77821(13) 0.31443(11) 0.47214(9) 0.0099(2) Uani d 1 . .
H H5 0.787384 0.398958 0.458644 0.012 Uiso calc 1 . .
N N2 0.68341(13) 0.14353(11) 0.57534(9) 0.0105(2) Uani d 1 . .
H H2 0.634287 0.118719 0.629218 0.013 Uiso calc 1 . .
N N4 0.92308(15) 0.27225(11) 0.32949(9) 0.0128(2) Uani d 1 . .
H H4A 0.929637 0.358122 0.321423 0.015 Uiso calc 1 . .
H H4B 0.967123 0.218902 0.286854 0.015 Uiso calc 1 . .
N N6 0.56691(14) 0.68070(11) 0.69851(9) 0.0115(2) Uani d 1 . .
N N7 0.87310(14) 0.63926(11) 0.37153(9) 0.0116(2) Uani d 1 . .
N N1 0.63901(14) 0.36592(11) 0.61695(9) 0.0130(2) Uani d 1 . .
H H1A 0.649848 0.450490 0.604304 0.016 Uiso calc 1 . .
H H1B 0.588658 0.340225 0.670025 0.016 Uiso calc 1 . .
N N3 0.71841(14) -0.08175(11) 0.53700(9) 0.0131(2) Uani d 1 . .
H H3A 0.666228 -0.100504 0.590919 0.016 Uiso calc 1 . .
H H3B 0.754039 -0.145693 0.499473 0.016 Uiso calc 1 . .
C C1 0.69879(15) 0.27685(13) 0.55581(10) 0.0103(3) Uani d 1 . .
C C4 0.84517(15) 0.22217(13) 0.40753(10) 0.0101(3) Uani d 1 . .
C C3 0.82632(16) 0.08538(12) 0.42648(10) 0.0103(3) Uani d 1 . .
H H3 0.868341 0.021484 0.382632 0.012 Uiso calc 1 . .
C C2 0.74394(15) 0.04582(13) 0.51170(10) 0.0106(2) 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
O3 0.0184(5) 0.0101(4) 0.0138(5) 0.0018(3) 0.0028(4) -0.0004(3)
O5 0.0195(5) 0.0105(5) 0.0130(5) -0.0005(4) -0.0006(4) 0.0002(3)
O1 0.0244(5) 0.0126(5) 0.0153(5) -0.0007(4) 0.0088(4) 0.0021(3)
O6 0.0254(5) 0.0144(5) 0.0140(5) 0.0018(4) 0.0088(4) -0.0018(4)
O4 0.0344(6) 0.0149(5) 0.0166(5) -0.0011(4) 0.0142(4) 0.0018(4)
O2 0.0328(6) 0.0141(5) 0.0189(5) 0.0008(4) 0.0163(4) -0.0014(4)
N5 0.0140(5) 0.0081(5) 0.0071(5) -0.0002(4) 0.0005(4) 0.0004(4)
N2 0.0133(5) 0.0113(5) 0.0068(5) -0.0011(4) 0.0018(4) 0.0008(4)
N4 0.0187(5) 0.0116(5) 0.0087(5) 0.0005(4) 0.0041(4) 0.0004(4)
N6 0.0140(5) 0.0119(5) 0.0077(5) 0.0004(4) -0.0001(4) -0.0004(4)
N7 0.0126(5) 0.0133(5) 0.0078(5) 0.0003(4) -0.0014(4) 0.0004(4)
N1 0.0181(5) 0.0106(5) 0.0106(5) -0.0001(4) 0.0033(4) 0.0000(4)
N3 0.0174(5) 0.0101(5) 0.0115(5) -0.0005(4) 0.0020(4) 0.0011(4)
C1 0.0095(5) 0.0127(6) 0.0071(5) -0.0003(4) -0.0026(4) 0.0002(4)
C4 0.0103(5) 0.0125(6) 0.0056(5) 0.0000(4) -0.0032(4) -0.0006(4)
C3 0.0122(5) 0.0107(6) 0.0072(5) 0.0009(4) -0.0006(4) -0.0015(4)
C2 0.0095(5) 0.0118(6) 0.0082(5) 0.0000(4) -0.0040(4) -0.0008(4)
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
C1 N5 C4 . . 122.26(11) ?
C1 N5 H5 . . 118.9 ?
C4 N5 H5 . . 118.9 ?
C1 N2 C2 . . 122.27(11) ?
C1 N2 H2 . . 118.9 ?
C2 N2 H2 . . 118.9 ?
C4 N4 H4A . . 120.0 ?
C4 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
O2 N6 O1 . . 120.68(11) ?
O2 N6 O3 . . 118.54(11) ?
O1 N6 O3 . . 120.78(11) ?
O4 N7 O5 . . 119.59(11) ?
O4 N7 O6 . . 120.46(11) ?
O5 N7 O6 . . 119.94(11) ?
C1 N1 H1A . . 120.0 ?
C1 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C2 N3 H3A . . 120.0 ?
C2 N3 H3B . . 120.0 ?
H3A N3 H3B . . 120.0 ?
N1 C1 N5 . . 121.18(12) ?
N1 C1 N2 . . 120.53(12) ?
N5 C1 N2 . . 118.28(11) ?
N4 C4 N5 . . 116.31(11) ?
N4 C4 C3 . . 124.41(12) ?
N5 C4 C3 . . 119.28(11) ?
C2 C3 C4 . . 118.85(12) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
N3 C2 N2 . . 117.00(11) ?
N3 C2 C3 . . 123.98(12) ?
N2 C2 C3 . . 119.02(11) ?
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
O3 N6 . 1.2597(14) ?
O5 N7 . 1.2496(14) ?
O1 N6 . 1.2511(15) ?
O6 N7 . 1.2577(15) ?
O4 N7 . 1.2476(15) ?
O2 N6 . 1.2473(15) ?
N5 C1 . 1.3477(16) ?
N5 C4 . 1.3767(16) ?
N5 H5 . 0.8600 ?
N2 C1 . 1.3531(16) ?
N2 C2 . 1.3822(16) ?
N2 H2 . 0.8600 ?
N4 C4 . 1.3240(17) ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
N1 C1 . 1.3010(17) ?
N1 H1A . 0.8600 ?
N1 H1B . 0.8600 ?
N3 C2 . 1.3267(16) ?
N3 H3A . 0.8600 ?
N3 H3B . 0.8600 ?
C4 C3 . 1.3888(17) ?
C3 C2 . 1.3834(18) ?
C3 H3 . 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
N5 H5 O4 . 0.86 1.88 2.7321(15) 173.8 yes
N2 H2 O1 2_646 0.86 1.98 2.8319(15) 168.9 yes
N4 H4A O6 . 0.86 2.08 2.9428(15) 177.0 yes
N4 H4B O5 2_745 0.86 2.43 3.0706(16) 131.3 yes
N4 H4B O6 2_745 0.86 2.11 2.9593(15) 172.1 yes
N4 H4B N7 2_745 0.86 2.62 3.4400(16) 159.6 no
N1 H1A O2 . 0.86 1.97 2.7986(15) 160.3 yes
N1 H1A N6 . 0.86 2.69 3.3577(16) 135.2 no
N1 H1B O3 2_646 0.86 1.94 2.7912(15) 172.4 yes
N3 H3A O3 1_545 0.86 2.16 3.0018(14) 166.5 yes
N3 H3A O2 1_545 0.86 2.54 2.9770(15) 112.7 yes
N3 H3B O5 1_545 0.86 2.26 3.0619(15) 155.7 yes
C3 H3 O5 1_545 0.93 2.56 3.3134(16) 138.6 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
C4 N5 C1 N1 . . . . 178.85(11) ?
C4 N5 C1 N2 . . . . -0.76(17) ?
C2 N2 C1 N1 . . . . 179.46(11) ?
C2 N2 C1 N5 . . . . -0.93(17) ?
C1 N5 C4 N4 . . . . -178.68(11) ?
C1 N5 C4 C3 . . . . 1.96(17) ?
N4 C4 C3 C2 . . . . 179.23(12) ?
N5 C4 C3 C2 . . . . -1.46(17) ?
C1 N2 C2 N3 . . . . -178.59(10) ?
C1 N2 C2 C3 . . . . 1.36(17) ?
C4 C3 C2 N3 . . . . 179.81(11) ?
C4 C3 C2 N2 . . . . -0.13(17) ?
_cod_database_fobs_code 2244105