#------------------------------------------------------------------------------
#$Date: 2022-05-21 03:02:35 +0100 (Sat, 21 May 2022) $
#$Revision: 275592 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244101.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_2244101
loop_
_publ_author_name
'Sathya, Udhayasuriyan'
'Nirmalram, Jeyaraman Selvaraj'
'Gomathi, Sundaramoorthy'
'Dhivya, Durairaj'
'Jegan Jennifer, Samson'
'Abdul Razak, Ibrahim'
_publ_section_title
;
A study of the crystal structures, supramolecular patterns and Hirshfeld
surfaces of bromide salts of hypoxanthine and xanthine
;
_journal_coeditor_code JQ2017
_journal_issue 6
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2056989022005278
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac 'C5 H5 N4 O2 +, Br -, H2 O'
_chemical_formula_moiety 'C5 H5 N4 O2 +, Br -, H2 O'
_chemical_formula_sum 'C5 H7 Br N4 O3'
_chemical_formula_weight 251.06
_chemical_name_common
;
Xanthinium bromide monohydrate
;
_chemical_name_systematic
;
2,6-Dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium bromide monohydrate
;
_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 direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 103.003(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.9225(2)
_cell_length_b 22.7572(17)
_cell_length_c 7.5601(5)
_cell_measurement_reflns_used 1418
_cell_measurement_temperature 303(2)
_cell_measurement_theta_max 29.6
_cell_measurement_theta_min 2.9
_cell_volume 825.18(9)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), Mercury (Macrae et al., 2020)
and POVRay (Cason, 2004)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip,2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 303(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.796
_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 0.0449
_diffrn_reflns_av_unetI/netI 0.0462
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 30
_diffrn_reflns_limit_k_min -30
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 5810
_diffrn_reflns_theta_full 25.000
_diffrn_reflns_theta_max 29.649
_diffrn_reflns_theta_min 2.907
_exptl_absorpt_coefficient_mu 4.963
_exptl_absorpt_correction_T_max 0.561
_exptl_absorpt_correction_T_min 0.316
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.021
_exptl_crystal_description plate
_exptl_crystal_F_000 496
_exptl_crystal_size_max 0.548
_exptl_crystal_size_mid 0.367
_exptl_crystal_size_min 0.308
_refine_diff_density_max 0.424
_refine_diff_density_min -0.620
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.100
_refine_ls_hydrogen_treatment refxyz
_refine_ls_matrix_type full
_refine_ls_number_parameters 139
_refine_ls_number_reflns 1855
_refine_ls_number_restraints 9
_refine_ls_restrained_S_all 1.097
_refine_ls_R_factor_all 0.0621
_refine_ls_R_factor_gt 0.0360
_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^)+(0.0151P)^2^+1.7175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0687
_refine_ls_wR_factor_ref 0.0802
_reflns_number_gt 1418
_reflns_number_total 1855
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jq2017sup1.cif
_cod_data_source_block II
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2244101
_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 0.172
_shelx_estimated_absorpt_t_max 0.310
_shelx_hkl_file
;
1 0 0 98.99 7.40
-1 0 0 96.79 7.20
2 0 0 4379.36 118.09
-2 0 0 4397.76 115.99
-3 0 0 5835.92 154.98
3 0 0 5614.94 158.88
-4 0 0 304.47 25.70
-4 0 0 279.07 25.00
-5 0 0 215.18 25.10
-5 0 0 184.38 24.30
-6 0 0 489.55 38.90
-1 -1 0 1378.06 38.70
1 -1 0 1389.96 42.20
1 1 0 1390.56 39.00
-1 1 0 1387.56 41.40
2 -1 0 6813.82 177.98
-2 -1 0 6988.50 172.58
2 1 0 7071.69 174.18
-2 1 0 6863.51 175.18
-3 -1 0 768.42 36.00
3 1 0 796.52 38.90
-3 1 0 789.62 47.00
-4 -1 0 2048.20 74.29
-4 1 0 2013.30 76.29
-4 1 0 2153.18 78.19
-5 -1 0 789.72 44.50
-5 -1 0 846.22 46.00
-5 1 0 790.92 46.40
-5 1 0 768.52 46.40
-6 -1 0 37.10 15.70
-6 1 0 10.30 16.50
-1 -2 0 2634.14 68.39
1 2 0 2682.63 68.79
-1 2 0 2723.93 72.29
-2 -2 0 1059.19 36.70
2 2 0 1020.20 37.10
-2 2 0 953.50 39.40
-3 -2 0 1706.63 59.79
3 2 0 1768.42 63.19
-3 2 0 1774.52 64.39
-3 2 0 1777.02 64.79
-4 -2 0 525.35 32.80
-4 2 0 559.44 36.50
-4 2 0 536.75 36.20
4 2 0 563.24 36.60
-5 -2 0 243.88 25.00
-5 -2 0 230.78 25.90
-5 2 0 214.38 26.40
-5 2 0 216.18 27.70
-6 -2 0 194.38 25.10
-6 2 0 156.58 26.40
0 -3 0 0.40 1.80
0 3 0 -0.10 1.30
-1 -3 0 3979.00 97.59
-1 3 0 3834.02 107.89
1 3 0 3863.61 97.69
-2 -3 0 1495.45 47.80
2 3 0 1552.34 49.20
-2 3 0 1465.15 52.59
-2 3 0 1452.75 53.69
-3 -3 0 1088.09 43.90
3 3 0 1089.19 45.60
-3 3 0 1180.28 50.09
-3 3 0 1138.69 49.90
-4 -3 0 173.08 19.60
-4 3 0 166.08 22.30
-4 3 0 162.88 21.90
4 3 0 168.38 21.00
-5 -3 0 402.76 30.70
-5 3 0 432.36 42.70
-5 3 0 426.06 36.30
-6 -3 0 10.60 11.30
-6 3 0 -6.70 15.80
0 -4 0 183.58 11.80
0 4 0 219.38 12.50
-1 -4 0 2392.86 64.79
1 -4 0 2408.26 76.09
1 4 0 2368.76 64.99
-1 4 0 2289.37 70.69
-2 -4 0 504.55 23.10
-2 4 0 479.45 28.40
-2 4 0 432.36 26.00
2 4 0 456.65 23.10
-3 -4 0 921.11 39.30
3 4 0 914.91 40.60
-3 4 0 970.90 46.90
-3 4 0 927.41 45.30
-4 -4 0 200.98 21.20
-4 4 0 191.28 24.40
-4 4 0 174.48 23.50
4 4 0 229.18 22.80
-5 -4 0 177.78 22.90
-5 -4 0 161.18 21.00
-5 4 0 143.59 24.60
-5 4 0 124.89 22.60
-6 -4 0 69.29 17.10
-6 4 0 72.29 22.60
0 -5 0 1.30 3.10
0 5 0 2.50 2.80
1 -5 0 2846.32 81.99
-1 5 0 2815.82 81.69
1 5 0 2715.83 76.79
-2 -5 0 215.58 15.50
-2 5 0 236.98 25.60
-2 5 0 264.57 20.90
2 5 0 243.48 16.80
-3 -5 0 39.20 8.70
-3 5 0 30.90 10.50
3 5 0 40.90 10.20
-3 5 0 33.10 12.30
4 5 0 61.39 13.40
-4 5 0 79.59 18.40
-4 5 0 75.59 17.70
-5 -5 0 56.09 13.50
-5 5 0 65.49 16.90
-5 5 0 36.10 15.50
-6 5 0 -1.30 17.90
0 -6 0 17.80 6.00
0 6 0 14.40 5.10
1 -6 0 -1.40 4.10
-1 -6 0 2.50 3.70
-1 6 0 0.80 4.00
1 6 0 -0.70 2.90
-2 -6 0 361.06 21.10
-2 6 0 405.66 27.00
2 6 0 365.46 21.70
-3 -6 0 148.89 15.80
3 6 0 179.08 18.00
-3 6 0 171.68 22.20
-4 -6 0 -4.70 6.20
-4 6 0 -5.50 9.40
4 6 0 1.80 7.20
-5 -6 0 124.59 18.10
-5 6 0 125.99 25.00
-5 6 0 116.89 24.70
-6 -6 0 39.70 11.40
-6 6 0 -31.70 18.30
0 -7 0 -3.40 3.30
0 7 0 6.90 4.30
1 -7 0 1252.47 48.10
-1 -7 0 1180.88 43.70
-1 7 0 1170.08 47.40
1 7 0 1197.08 44.10
-2 -7 0 1421.76 49.90
-2 7 0 1297.97 59.59
2 7 0 1345.87 50.09
-2 7 0 1425.56 57.59
-3 -7 0 6.50 5.80
-3 7 0 0.40 7.80
-3 7 0 1.10 7.70
3 7 0 -8.60 5.10
-4 -7 0 310.77 25.20
4 7 0 317.07 27.40
-4 7 0 353.96 34.00
-4 7 0 339.67 32.60
-5 -7 0 313.27 26.70
-5 7 0 380.36 39.60
-5 7 0 339.77 39.80
5 7 0 348.17 29.60
-6 -7 0 12.80 9.20
0 -8 0 9194.58 233.78
0 8 0 9380.96 233.98
-1 -8 0 1108.79 44.10
1 -8 0 1148.69 48.00
-1 8 0 1230.08 49.50
1 8 0 1122.79 44.30
-2 -8 0 1142.69 45.30
-2 8 0 1191.88 61.59
2 8 0 1088.49 45.10
-3 -8 0 658.53 33.60
-3 8 0 619.54 42.60
-3 8 0 641.44 41.30
3 8 0 557.64 33.40
-4 -8 0 614.84 35.00
4 8 0 575.24 36.30
-4 8 0 554.14 43.00
-4 8 0 644.24 46.80
-5 -8 0 40.60 13.00
5 8 0 66.29 15.20
-5 8 0 60.89 18.70
-6 8 0 38.00 25.80
0 -9 0 2.00 5.20
0 9 0 10.50 6.20
-1 -9 0 1471.75 55.89
1 -9 0 1583.44 60.89
-1 9 0 1577.14 60.89
1 9 0 1537.65 56.39
-2 -9 0 5385.96 144.99
-2 9 0 5186.58 154.58
2 9 0 5210.98 145.69
-3 -9 0 4.80 7.70
-3 9 0 30.00 13.00
3 9 0 22.40 9.20
-4 -9 0 332.27 26.70
4 9 0 321.67 28.40
-4 9 0 331.17 34.60
-4 9 0 285.67 33.70
-5 -9 0 615.24 36.40
5 9 0 649.93 40.10
-5 9 0 716.13 54.99
-6 9 0 -14.60 25.50
0 -10 0 3510.55 108.39
0 10 0 3603.14 108.89
1 -10 0 2758.32 92.49
1 10 0 2723.03 88.19
-1 10 0 2782.52 92.99
-2 -10 0 863.41 40.80
2 -10 0 802.52 45.40
2 10 0 869.31 41.60
-2 10 0 833.92 46.70
-3 -10 0 3329.57 102.19
-3 10 0 3325.97 116.59
3 10 0 3231.18 104.49
-3 10 0 3075.49 122.79
-4 -10 0 277.57 25.60
4 10 0 327.77 28.80
-4 10 0 255.87 33.50
-4 10 0 303.77 36.50
-5 -10 0 133.09 18.20
-5 10 0 100.49 25.10
5 10 0 171.98 21.70
0 -11 0 6.70 6.70
0 11 0 3.10 6.80
1 -11 0 6319.47 176.68
1 11 0 6192.58 171.08
-1 11 0 6057.99 174.68
-2 -11 0 2200.68 78.09
2 -11 0 2263.97 86.79
2 11 0 2285.07 79.89
-2 11 0 2283.27 88.09
-3 -11 0 55.09 13.00
-3 11 0 53.79 17.00
-3 11 0 44.10 16.70
3 11 0 48.20 12.80
-4 -11 0 1209.78 54.49
-4 11 0 1281.27 71.39
4 11 0 1216.98 58.29
-4 11 0 1282.37 73.09
-5 -11 0 493.75 33.20
5 11 0 470.25 35.00
-5 11 0 522.75 51.29
0 -12 0 8428.96 223.98
0 12 0 8211.78 223.78
1 -12 0 125.29 19.80
1 12 0 152.48 18.80
-1 12 0 132.29 21.10
2 -12 0 635.84 42.60
-2 -12 0 586.44 36.00
2 12 0 611.54 37.10
-2 12 0 647.94 43.30
-3 -12 0 3388.26 111.29
-3 12 0 3392.46 134.49
-3 12 0 3539.45 128.39
3 12 0 3766.42 116.69
-4 -12 0 88.99 17.40
-4 12 0 99.29 25.50
-4 12 0 87.19 23.80
4 12 0 76.89 17.40
-5 -12 0 205.78 24.00
5 12 0 200.88 24.10
-5 12 0 193.88 37.90
0 -13 0 5.80 6.70
0 13 0 9.30 9.30
1 -13 0 1032.00 53.99
1 13 0 1051.79 51.59
-1 13 0 1035.20 54.29
-2 -13 0 654.93 39.30
2 -13 0 715.63 46.60
-2 13 0 689.13 46.20
2 13 0 720.33 41.70
-3 -13 0 487.05 34.60
-3 13 0 514.95 43.50
-3 13 0 504.65 47.80
3 13 0 501.85 36.30
-4 -13 0 933.21 49.00
-4 13 0 935.81 63.89
4 13 0 906.11 51.39
-5 -13 0 311.37 27.80
-5 13 0 324.67 48.20
0 -14 0 2188.38 82.99
0 14 0 1903.31 79.79
-1 -14 0 1118.89 55.39
1 -14 0 1081.29 57.69
-1 14 0 1158.08 59.49
1 14 0 1098.29 54.99
2 -14 0 710.53 48.70
-2 -14 0 769.52 44.10
2 14 0 764.02 44.70
-2 14 0 733.03 49.10
-3 -14 0 196.48 23.60
-3 14 0 216.38 35.70
3 14 0 221.18 25.80
-3 14 0 251.97 33.00
-4 -14 0 406.46 33.40
-4 14 0 431.76 47.80
4 14 0 380.06 34.30
-5 -14 0 -3.00 9.70
-5 14 0 -47.80 17.90
5 14 0 31.70 13.00
0 -15 0 -4.90 7.70
0 15 0 15.50 13.80
-1 -15 0 1512.85 68.79
1 -15 0 1512.75 71.59
1 15 0 1497.85 68.39
-1 15 0 1571.44 72.89
2 -15 0 1349.66 69.59
-2 -15 0 1250.17 60.49
-2 15 0 1379.96 70.29
2 15 0 1243.88 61.79
-3 -15 0 195.18 27.00
-3 15 0 169.88 33.90
-3 15 0 160.38 30.10
3 15 0 193.28 25.90
-4 -15 0 294.77 30.30
4 15 0 297.37 31.50
-4 15 0 274.37 41.20
-4 15 0 303.47 42.10
-5 -15 0 -6.60 11.90
-5 15 0 -31.90 21.30
0 -16 0 580.44 62.29
0 16 0 550.54 41.10
1 -16 0 149.59 26.10
-1 -16 0 112.79 21.40
1 16 0 110.79 21.00
-1 16 0 131.89 25.30
-2 -16 0 166.68 25.10
2 -16 0 227.58 29.80
-2 16 0 155.88 29.00
2 16 0 214.08 27.00
-3 -16 0 120.39 21.70
-3 16 0 58.19 24.10
3 16 0 79.89 18.40
-3 16 0 71.89 21.90
-4 -16 0 -11.40 12.40
4 16 0 13.50 12.00
-4 16 0 27.80 19.10
-4 16 0 -28.50 15.50
-5 -16 0 -5.80 13.00
-5 16 0 -34.00 25.00
5 16 0 67.89 17.70
0 -17 0 -12.50 9.30
0 17 0 11.90 12.80
1 -17 0 7.40 13.80
-1 -17 0 15.20 11.40
1 17 0 17.00 11.00
-1 17 0 27.30 15.40
2 -17 0 583.64 48.50
-2 -17 0 683.83 45.90
2 17 0 613.44 45.30
-2 17 0 664.73 51.99
-3 -17 0 87.69 20.10
3 17 0 71.29 19.60
-3 17 0 67.29 26.40
-3 17 0 56.29 21.80
-4 -17 0 78.99 20.20
-4 17 0 104.29 28.50
-4 17 0 103.19 29.10
4 17 0 133.49 24.30
-5 -17 0 13.50 15.50
5 17 0 56.89 16.00
0 -18 0 1094.79 63.49
0 18 0 1125.39 64.39
-1 -18 0 354.66 35.40
1 -18 0 390.46 38.70
-1 18 0 477.55 43.30
1 18 0 391.46 37.00
-2 -18 0 184.88 28.30
-2 18 0 218.98 34.90
2 18 0 239.78 30.30
-3 -18 0 181.78 28.30
3 18 0 232.58 30.90
-3 18 0 174.58 36.60
-3 18 0 189.78 35.10
-4 -18 0 66.49 19.00
-4 18 0 85.39 27.30
-4 18 0 77.99 31.90
4 18 0 102.79 18.40
-5 -18 0 -6.50 14.80
5 18 0 9.30 15.50
0 -19 0 0.60 11.80
0 19 0 8.80 12.20
1 -19 0 1077.29 65.49
-1 -19 0 998.20 60.09
1 19 0 891.41 58.69
-1 19 0 1036.40 79.79
2 -19 0 583.24 50.99
-2 -19 0 544.95 45.00
2 19 0 510.65 43.80
-2 19 0 525.55 49.50
-3 -19 0 -12.10 12.50
-3 19 0 12.60 19.90
-3 19 0 -4.20 17.40
3 19 0 4.80 12.70
-4 -19 0 285.07 36.50
-4 19 0 302.97 62.79
4 19 0 241.68 33.80
-5 -19 0 13.00 18.20
5 19 0 38.50 26.00
0 -20 0 574.44 48.40
0 20 0 553.84 48.00
-1 -20 0 225.48 33.50
1 -20 0 199.08 33.30
-1 20 0 175.58 31.30
1 20 0 179.38 31.10
2 -20 0 15.50 15.50
-2 -20 0 -4.20 12.20
2 20 0 25.10 13.90
-2 20 0 14.80 16.00
-3 -20 0 771.32 55.29
-3 20 0 789.32 65.29
3 20 0 842.22 56.99
-3 20 0 753.82 70.59
-4 -20 0 119.49 25.10
-4 20 0 56.29 33.70
4 20 0 186.88 29.90
-5 -20 0 -14.70 24.80
0 -21 0 7.20 14.20
0 21 0 -18.00 11.80
-1 -21 0 2091.89 97.19
1 -21 0 2083.79 101.39
-1 21 0 2154.18 102.69
1 21 0 2072.39 97.19
2 -21 0 577.24 53.59
-2 -21 0 647.54 50.59
2 21 0 643.74 51.29
-2 21 0 621.04 56.09
-3 -21 0 -7.60 13.60
-3 21 0 -3.70 18.10
3 21 0 -5.10 14.00
-3 21 0 -12.00 20.80
-4 -21 0 323.37 41.60
4 21 0 488.85 45.00
-4 21 0 307.77 58.29
0 -22 0 1008.50 68.29
0 22 0 1047.60 69.49
-1 -22 0 997.70 66.19
1 -22 0 973.10 69.49
-1 22 0 974.00 69.19
1 22 0 1069.59 68.19
2 -22 0 401.26 48.30
-2 -22 0 464.65 45.80
2 22 0 408.16 44.00
-2 22 0 433.56 49.99
-3 -22 0 998.90 64.39
-3 22 0 1062.59 84.49
3 22 0 1072.69 69.39
-3 22 0 1250.77 93.59
-4 22 0 56.19 37.30
0 -23 0 17.10 17.10
0 23 0 15.60 16.10
1 -23 0 1083.39 74.49
-1 -23 0 1103.99 71.79
1 23 0 1187.38 74.49
-1 23 0 1057.29 73.69
2 -23 0 1163.38 79.89
-2 -23 0 1244.78 71.89
2 23 0 1168.68 72.69
-2 23 0 1001.40 76.59
-3 -23 0 -37.60 14.80
-3 23 0 17.40 21.10
3 23 0 14.60 16.30
-3 23 0 25.30 25.20
0 -24 0 688.83 60.59
0 24 0 705.73 60.39
-1 -24 0 188.68 35.60
1 -24 0 262.57 40.70
-1 24 0 226.98 40.00
1 24 0 120.19 29.40
2 -24 0 33.30 22.40
-2 -24 0 -1.90 16.20
2 24 0 21.50 18.00
-2 24 0 37.10 24.60
-3 -24 0 365.66 48.20
-3 24 0 365.46 53.99
-3 24 0 439.66 66.49
3 24 0 373.46 47.90
0 -25 0 1.50 17.60
0 25 0 3.50 20.40
1 -25 0 309.17 48.20
-1 -25 0 378.06 47.90
1 25 0 316.07 46.10
-1 25 0 355.36 51.99
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1 -19 -7 142.29 37.70
-1 19 7 145.39 37.30
1 19 -7 77.89 29.70
0 -19 -7 67.79 31.50
0 19 7 82.39 30.80
-1 -19 -7 -10.90 32.60
1 -20 -7 -39.20 27.90
-1 20 7 61.09 32.50
0 -20 -7 -12.80 36.30
0 20 7 -17.10 25.00
-1 -20 -7 -40.40 36.60
0 -21 -7 -28.50 38.10
0 21 7 -26.50 28.00
0 -22 -7 -48.20 35.40
0 -23 -7 75.09 57.79
-2 0 8 162.98 32.80
2 0 -8 194.68 34.10
1 0 -8 590.64 56.59
-1 0 8 597.64 61.79
0 0 8 563.14 59.19
0 0 -8 679.03 60.29
1 0 8 69.59 31.00
-1 0 -8 120.59 32.00
2 0 8 959.80 87.79
-2 0 -8 1151.78 86.29
-2 -1 8 644.74 54.59
2 -1 -8 682.23 58.49
-2 1 8 672.83 56.59
2 1 -8 723.73 58.79
1 -1 -8 227.98 40.30
-1 -1 8 198.98 36.40
-1 1 8 189.08 44.80
1 1 -8 355.46 43.40
0 -1 8 369.16 45.70
0 -1 -8 275.27 44.70
0 1 8 397.46 50.59
0 1 -8 441.36 49.70
-1 -1 -8 119.89 35.00
1 -1 8 90.09 32.30
-1 1 -8 122.99 30.40
1 1 8 94.29 31.70
2 -1 8 49.20 31.30
-2 -1 -8 0.10 27.80
2 1 8 23.90 27.30
-2 1 -8 26.50 24.10
2 -2 -8 181.88 34.70
-2 -2 8 312.27 40.60
-2 2 8 161.68 32.80
2 2 -8 169.78 31.70
1 -2 -8 203.28 54.29
-1 -2 8 226.58 38.70
1 2 -8 144.19 29.90
0 -2 8 42.20 20.90
0 -2 -8 55.39 23.70
0 2 8 10.30 22.30
0 2 -8 61.89 24.40
1 -2 8 84.59 33.30
-1 -2 -8 148.29 36.60
1 2 8 141.39 39.60
-1 2 -8 123.09 31.80
2 -2 8 74.49 30.40
-2 -2 -8 66.29 30.60
2 2 8 92.19 34.10
-2 2 -8 61.09 28.50
-2 -3 8 9.80 15.40
2 -3 -8 -9.20 16.80
2 3 -8 7.50 15.30
-2 3 8 11.70 15.30
-1 -3 8 114.69 27.90
1 -3 -8 35.50 29.80
1 3 -8 76.09 23.10
0 -3 -8 233.68 41.30
0 -3 8 233.98 43.70
0 3 -8 301.87 44.80
0 3 8 285.67 47.50
1 -3 8 29.20 23.60
-1 -3 -8 112.49 32.60
1 3 8 86.59 30.40
-1 3 -8 73.19 28.70
-2 -3 -8 3.30 25.70
2 -3 8 18.50 24.60
2 3 8 68.79 19.20
-2 3 -8 10.80 24.80
-2 -4 8 49.70 18.10
2 -4 -8 44.30 22.60
-2 4 8 11.90 19.80
2 4 -8 14.60 17.60
1 -4 -8 84.49 34.00
-1 -4 8 110.19 29.10
1 4 -8 223.88 39.50
0 -4 8 -4.60 19.60
0 -4 -8 -11.40 19.80
0 4 8 10.40 21.60
0 4 -8 39.30 25.80
-1 -4 -8 63.69 30.00
1 -4 8 51.49 27.60
1 4 8 45.10 30.00
-1 4 -8 16.30 23.30
-2 -4 -8 59.49 27.60
-2 4 -8 31.20 25.50
2 4 8 56.69 30.90
2 -5 -8 26.60 21.80
-2 -5 8 6.50 16.80
-2 5 8 27.70 20.50
-1 -5 8 -0.30 19.00
1 -5 -8 32.60 25.90
-1 5 8 21.70 21.30
1 5 -8 -3.30 16.60
0 -5 -8 -2.70 21.30
0 5 -8 0.60 23.20
0 5 8 8.30 17.60
-1 -5 -8 3.40 20.40
1 -5 8 -32.60 22.30
-1 5 -8 64.19 30.70
1 5 8 29.30 26.20
2 -5 8 -31.20 21.00
-2 -5 -8 3.80 24.60
-2 5 -8 -59.29 28.40
2 5 8 19.30 31.90
4 6 -8 20.40 13.80
2 -6 -8 25.60 21.10
-2 6 8 42.00 22.40
1 -6 -8 -4.90 20.20
-1 -6 8 -27.40 15.00
-1 6 8 -12.60 17.10
1 6 -8 -11.60 16.40
0 -6 8 6.10 19.30
0 -6 -8 21.90 20.90
0 6 8 21.00 23.00
0 6 -8 -14.50 18.90
-1 -6 -8 27.70 27.00
1 -6 8 -21.80 19.90
1 6 8 51.59 30.20
-1 6 -8 67.39 25.90
2 -6 8 36.10 26.10
-2 -6 -8 -15.30 25.40
2 6 8 32.40 27.50
-2 6 -8 10.40 24.20
2 -7 -8 218.58 39.50
-2 7 8 166.08 34.60
-1 -7 8 41.90 21.30
1 7 -8 -3.10 16.10
-1 7 8 63.59 23.10
0 -7 -8 175.88 38.40
0 -7 8 98.09 33.40
0 7 8 190.48 39.50
0 7 -8 139.59 34.00
1 -7 8 12.10 26.10
-1 -7 -8 23.20 28.80
1 7 8 14.80 23.60
2 -7 8 -25.70 26.40
-2 -7 -8 15.20 25.50
-2 7 -8 17.80 29.50
2 7 8 -67.49 24.70
4 8 -8 270.17 20.40
2 -8 -8 71.89 28.20
-2 8 8 85.89 25.40
1 -8 -8 76.59 30.10
-1 -8 8 71.39 25.00
1 8 -8 77.69 26.00
-1 8 8 123.89 32.60
0 -8 -8 65.39 30.10
0 -8 8 142.19 34.80
0 8 8 114.79 35.70
0 8 -8 96.59 25.50
-1 -8 -8 28.50 26.50
1 -8 8 -12.90 20.80
-1 8 -8 10.40 21.70
1 8 8 30.10 24.20
-2 -8 -8 168.58 41.30
2 -8 8 186.78 52.99
2 8 8 146.39 44.30
1 -9 -8 20.40 20.70
-1 -9 8 -9.60 28.00
-1 9 8 -24.50 18.40
0 -9 8 525.55 58.19
0 -9 -8 437.16 55.49
0 9 -8 486.65 54.09
0 9 8 423.96 55.79
-1 -9 -8 116.19 31.20
1 -9 8 51.69 26.50
-1 9 -8 48.00 29.30
1 9 8 48.20 27.20
2 -9 8 53.19 32.20
-2 -9 -8 -61.49 28.70
2 9 8 -49.00 31.20
-2 9 -8 40.40 34.80
4 10 -8 517.45 35.90
3 10 -8 28.40 17.20
1 -10 -8 773.12 65.79
-1 10 8 885.21 72.09
0 -10 -8 31.80 23.30
0 -10 8 15.10 23.10
0 10 -8 18.20 22.40
0 10 8 -13.20 18.90
-1 -10 -8 118.89 31.80
1 -10 8 52.09 33.40
-1 10 -8 141.19 33.90
1 10 8 84.79 32.70
2 -10 8 52.29 30.80
-2 -10 -8 59.99 37.70
-2 10 -8 35.20 36.10
2 10 8 54.79 33.30
3 11 -8 302.67 30.10
1 -11 -8 -18.90 20.20
-1 11 8 15.50 22.20
0 -11 -8 135.79 38.90
0 11 8 221.48 42.80
1 -11 8 264.97 53.49
-1 -11 -8 197.68 40.60
1 11 8 206.48 48.90
-1 11 -8 383.96 56.69
2 -11 8 77.99 29.60
-2 -11 -8 43.40 38.50
-2 11 -8 51.49 33.50
3 12 -8 96.19 20.50
2 12 -8 84.59 24.70
1 -12 -8 409.66 57.79
-1 12 8 465.45 54.29
0 -12 -8 -18.30 22.20
0 12 8 -12.10 23.30
-1 -12 -8 110.69 36.00
1 12 8 15.20 26.60
-2 12 -8 451.25 103.19
3 13 -8 340.07 35.30
2 13 -8 33.90 21.40
1 -13 -8 108.89 33.70
1 13 -8 105.19 27.70
-1 13 8 81.89 32.60
0 -13 -8 8.30 51.09
-1 -13 -8 64.89 36.70
1 13 8 160.08 40.70
3 14 -8 17.70 15.60
2 14 -8 159.58 32.70
1 -14 -8 6.90 27.10
-1 14 8 -12.70 21.90
1 14 -8 32.70 21.80
0 -14 -8 117.99 37.00
0 14 -8 130.39 34.10
0 14 8 130.89 35.70
-1 -14 -8 78.69 36.80
1 14 8 153.68 39.20
3 15 -8 47.90 21.40
2 15 -8 30.50 21.90
1 15 -8 -8.60 20.50
0 -15 -8 164.78 38.40
0 15 8 238.38 44.60
-1 -15 -8 -10.70 36.80
1 15 8 -42.90 28.70
0 -16 -8 28.40 35.20
-1 -16 -8 7.90 32.80
1 16 8 26.90 33.50
0 -17 -8 98.89 36.20
0 17 8 67.79 30.40
0 -18 -8 109.39 39.30
0 18 8 57.29 35.90
0 0 -9 64.49 35.50
0 0 9 -5.70 28.50
-1 0 -9 9.20 25.50
1 0 9 4.20 30.70
-2 0 -9 -48.50 35.40
0 -1 -9 1.70 25.30
0 1 9 4.60 22.60
-1 -1 -9 -9.40 29.40
1 1 9 -21.20 26.90
-1 1 -9 -17.80 26.00
-2 -1 -9 -36.10 36.80
2 -1 9 80.09 53.29
-2 1 -9 -41.60 36.90
0 -2 -9 128.79 30.50
0 2 9 37.70 29.90
1 -2 9 75.69 29.20
-1 -2 -9 -1.20 26.40
1 2 9 3.90 27.40
-1 2 -9 7.50 23.80
-2 -2 -9 -83.19 38.60
2 -2 9 150.38 55.09
-2 2 -9 21.40 40.40
0 -3 -9 -7.40 26.50
0 3 9 -15.40 21.90
1 -3 9 -16.90 25.60
-1 -3 -9 101.79 30.90
-1 3 -9 18.10 36.80
1 3 9 35.50 28.60
-2 -3 -9 -129.59 60.29
2 -3 9 -48.10 33.00
-2 3 -9 61.79 44.20
0 -4 -9 75.39 34.10
0 4 9 85.39 33.90
-1 -4 -9 193.58 42.90
1 4 9 276.97 44.20
-2 4 -9 -68.19 61.59
0 -5 -9 -23.10 26.10
0 5 9 76.89 28.10
-1 -5 -9 153.98 38.80
1 5 9 73.99 38.30
0 -6 -9 14.20 30.40
0 6 9 97.99 31.60
-1 -6 -9 133.09 37.30
1 6 9 145.89 39.50
0 -7 -9 177.28 41.70
0 7 9 111.99 37.10
-1 -7 -9 38.50 35.40
0 -8 -9 136.79 41.50
-1 -8 -9 20.50 31.90
1 8 9 4.40 24.70
-1 -9 -9 26.60 36.20
1 9 9 -4.80 28.80
-1 -10 -9 -70.09 33.10
1 10 9 -60.69 31.70
-1 -11 -9 -63.19 34.60
1 11 9 -43.60 35.80
-1 -12 -9 60.89 44.80
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 78331
_shelx_res_file
;
TITL PRIST_S4XA1_14022020_0m_a.res in P2(1)/c
shelx.res
created by SHELXL-2018/3 at 12:04:42 on 29-Mar-2022
CELL 0.71073 4.9225 22.7572 7.5601 90 103.003 90
ZERR 4 0.0002 0.0017 0.0005 0 0.003 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Br
UNIT 20 28 16 12 4
EQIV $1 1-X,1-Y,2-Z
EQIV $2 +X,0.5-Y,0.5+Z
EQIV $3 2-X,1-Y,1-Z
EQIV $4 1+X,0.5-Y,-0.5+Z
EQIV $5 1+X,+Y,-1+Z
DFIX 0.86 0.01 O1W H1Wa O1W H1Wb
DANG 1.39 0.02 H1Wa H1Wb
SADI 0.01 N1 H1 N3 H3 N7 H7 N9 H9
L.S. 4
PLAN 5
SIZE 0.308 0.367 0.548
TEMP 30.41
HTAB N1 O2_$1
HTAB N3 Br1_$2
HTAB N7 O1W
HTAB N9 Br1
HTAB O1W O6_$3
HTAB O1W Br1_$4
HTAB O1W O2_$5
CONF
LIST 6
BOND $H
fmap 2
acta 50.0
MORE -1
MERG 2
REM
REM
REM
WGHT 0.015100 1.717500
FVAR 0.88226
BR1 5 -0.164537 0.204120 0.475694 11.00000 0.03065 0.02532 =
0.04135 -0.00286 0.01087 -0.00152
O6 4 0.803267 0.478225 0.603310 11.00000 0.03174 0.03090 =
0.03599 -0.00277 0.01470 -0.01103
C6 1 0.630109 0.446147 0.646540 11.00000 0.02309 0.02175 =
0.02758 0.00460 0.00572 -0.00010
N1 3 0.526712 0.456421 0.798836 11.00000 0.02944 0.02530 =
0.02919 -0.00464 0.01106 -0.00974
H1 2 0.578456 0.486667 0.854719 11.00000 -1.20000
C2 1 0.331294 0.423993 0.862835 11.00000 0.02551 0.02240 =
0.02925 0.00420 0.00793 -0.00302
O2 4 0.254128 0.438938 0.999198 11.00000 0.04314 0.04322 =
0.03379 -0.00790 0.02156 -0.01181
N3 3 0.227808 0.374889 0.764674 11.00000 0.02464 0.02322 =
0.03055 0.00504 0.01281 -0.00409
H3 2 0.126264 0.354466 0.811635 11.00000 -1.20000
C4 1 0.321203 0.361660 0.614721 11.00000 0.02358 0.01931 =
0.02720 0.00389 0.00279 0.00108
C5 1 0.510760 0.394559 0.553819 11.00000 0.02315 0.02458 =
0.02320 -0.00081 0.00502 -0.00181
N7 3 0.550894 0.368516 0.397169 11.00000 0.02908 0.02859 =
0.02654 0.00046 0.01093 -0.00228
H7 2 0.651177 0.380377 0.331725 11.00000 -1.20000
C8 1 0.391867 0.321682 0.365221 11.00000 0.03467 0.02768 =
0.02798 -0.00482 0.00513 -0.00128
H8 2 0.384180 0.294724 0.264673 11.00000 -1.20000
N9 3 0.247693 0.315966 0.495634 11.00000 0.02990 0.01858 =
0.03461 -0.00003 0.00611 -0.00402
H9 2 0.148347 0.287612 0.502715 11.00000 -1.20000
O1W 4 0.894692 0.423526 0.237424 11.00000 0.04836 0.04492 =
0.04566 -0.01724 0.02900 -0.01993
H1WA 2 0.982675 0.452301 0.297542 11.00000 -1.50000
H1WB 2 0.980379 0.414752 0.153600 11.00000 -1.50000
HKLF 4
REM PRIST_S4XA1_14022020_0m_a.res in P2(1)/c
REM wR2 = 0.0802, GooF = S = 1.100, Restrained GooF = 1.097 for all data
REM R1 = 0.0360 for 1418 Fo > 4sig(Fo) and 0.0621 for all 1855 data
REM 139 parameters refined using 9 restraints
END
WGHT 0.0152 1.7137
REM Highest difference peak 0.424, deepest hole -0.620, 1-sigma level 0.112
Q1 1 -0.1735 0.2218 0.3976 11.00000 0.05 0.42
Q2 1 0.5109 0.2944 0.0583 11.00000 0.05 0.41
Q3 1 0.6750 0.2780 0.2578 11.00000 0.05 0.41
Q4 1 0.7875 0.3295 0.6056 11.00000 0.05 0.41
Q5 1 0.7794 0.3885 0.3017 11.00000 0.05 0.40
;
_shelx_res_checksum 56844
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
Br Br1 -0.16454(8) 0.20412(2) 0.47569(6) 0.03200(14) Uani d 1 . .
O O6 0.8033(5) 0.47823(12) 0.6033(4) 0.0318(6) Uani d 1 . .
C C6 0.6301(7) 0.44615(16) 0.6465(5) 0.0241(8) Uani d 1 . .
N N1 0.5267(7) 0.45642(14) 0.7988(4) 0.0273(7) Uani d 1 . .
H H1 0.578(8) 0.4867(13) 0.855(5) 0.033 Uiso d 1 . .
C C2 0.3313(8) 0.42399(16) 0.8628(5) 0.0254(8) Uani d 1 . .
O O2 0.2541(6) 0.43894(13) 0.9992(4) 0.0380(7) Uani d 1 . .
N N3 0.2278(6) 0.37489(13) 0.7647(4) 0.0251(7) Uani d 1 . .
H H3 0.126(7) 0.3545(16) 0.812(5) 0.030 Uiso d 1 . .
C C4 0.3212(7) 0.36166(15) 0.6147(5) 0.0238(8) Uani d 1 . .
C C5 0.5108(7) 0.39456(16) 0.5538(5) 0.0237(8) Uani d 1 . .
N N7 0.5509(7) 0.36852(14) 0.3972(4) 0.0273(7) Uani d 1 . .
H H7 0.651(8) 0.3804(18) 0.332(5) 0.033 Uiso d 1 . .
C C8 0.3919(8) 0.32168(18) 0.3652(6) 0.0304(9) Uani d 1 . .
H H8 0.384(9) 0.2947(18) 0.265(6) 0.036 Uiso d 1 . .
N N9 0.2477(7) 0.31597(14) 0.4956(5) 0.0279(7) Uani d 1 . .
H H9 0.148(7) 0.2876(14) 0.503(6) 0.033 Uiso d 1 . .
O O1W 0.8947(7) 0.42353(14) 0.2374(4) 0.0434(8) Uani d 1 . .
H H1WA 0.983(9) 0.4523(16) 0.298(6) 0.065 Uiso d 1 . .
H H1WB 0.980(9) 0.415(2) 0.154(5) 0.065 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
Br1 0.0307(2) 0.0253(2) 0.0413(2) -0.00152(17) 0.01087(16) -0.00286(18)
O6 0.0317(15) 0.0309(15) 0.0360(16) -0.0110(12) 0.0147(13) -0.0028(12)
C6 0.0231(18) 0.0217(18) 0.028(2) -0.0001(14) 0.0057(16) 0.0046(15)
N1 0.0294(17) 0.0253(17) 0.0292(19) -0.0097(14) 0.0111(15) -0.0046(14)
C2 0.0255(19) 0.0224(19) 0.029(2) -0.0030(15) 0.0079(17) 0.0042(16)
O2 0.0431(17) 0.0432(18) 0.0338(17) -0.0118(14) 0.0216(14) -0.0079(14)
N3 0.0246(16) 0.0232(16) 0.0305(18) -0.0041(12) 0.0128(14) 0.0050(13)
C4 0.0236(18) 0.0193(17) 0.027(2) 0.0011(14) 0.0028(15) 0.0039(15)
C5 0.0231(18) 0.0246(18) 0.0232(19) -0.0018(14) 0.0050(15) -0.0008(15)
N7 0.0291(17) 0.0286(17) 0.0265(18) -0.0023(14) 0.0109(14) 0.0005(14)
C8 0.035(2) 0.028(2) 0.028(2) -0.0013(17) 0.0051(18) -0.0048(17)
N9 0.0299(17) 0.0186(15) 0.0346(19) -0.0040(13) 0.0061(15) 0.0000(14)
O1W 0.0484(19) 0.0449(19) 0.046(2) -0.0199(15) 0.0290(16) -0.0172(15)
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'
Br Br -0.2901 2.4595 '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
O6 C6 N1 . . 122.2(3) ?
O6 C6 C5 . . 126.6(4) ?
N1 C6 C5 . . 111.2(3) ?
C6 N1 C2 . . 128.1(3) ?
C6 N1 H1 . . 116(3) ?
C2 N1 H1 . . 115(3) ?
O2 C2 N3 . . 122.2(3) ?
O2 C2 N1 . . 121.2(3) ?
N3 C2 N1 . . 116.6(3) ?
C4 N3 C2 . . 118.7(3) ?
C4 N3 H3 . . 126(3) ?
C2 N3 H3 . . 115(3) ?
N3 C4 C5 . . 123.6(3) ?
N3 C4 N9 . . 129.2(3) ?
C5 C4 N9 . . 107.2(3) ?
C4 C5 N7 . . 107.3(3) ?
C4 C5 C6 . . 121.8(3) ?
N7 C5 C6 . . 130.9(3) ?
C8 N7 C5 . . 108.2(3) ?
C8 N7 H7 . . 125(3) ?
C5 N7 H7 . . 127(3) ?
N7 C8 N9 . . 109.6(4) ?
N7 C8 H8 . . 125(3) ?
N9 C8 H8 . . 125(3) ?
C8 N9 C4 . . 107.7(3) ?
C8 N9 H9 . . 123(3) ?
C4 N9 H9 . . 129(3) ?
H1WA O1W H1WB . . 107(2) ?
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
O6 C6 . 1.221(4) ?
C6 N1 . 1.380(5) ?
C6 C5 . 1.425(5) ?
N1 C2 . 1.383(5) ?
N1 H1 . 0.82(2) ?
C2 O2 . 1.224(5) ?
C2 N3 . 1.374(5) ?
N3 C4 . 1.350(5) ?
N3 H3 . 0.82(2) ?
C4 C5 . 1.355(5) ?
C4 N9 . 1.370(5) ?
C5 N7 . 1.378(5) ?
N7 C8 . 1.312(5) ?
N7 H7 . 0.82(2) ?
C8 N9 . 1.344(5) ?
C8 H8 . 0.97(4) ?
N9 H9 . 0.82(2) ?
O1W H1WA . 0.857(10) ?
O1W H1WB . 0.860(10) ?
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
N1 H1 O2 3_667 0.82(2) 2.09(2) 2.903(4) 175(4) yes
N3 H3 Br1 4_566 0.82(2) 2.48(2) 3.301(3) 176(4) yes
N7 H7 O1W . 0.82(2) 1.81(2) 2.609(4) 163(4) yes
N9 H9 Br1 . 0.82(2) 2.43(2) 3.237(3) 172(4) yes
O1W H1WA O6 3_766 0.857(10) 1.954(14) 2.802(4) 171(5) yes
O1W H1WB Br1 4_665 0.860(10) 3.03(4) 3.490(3) 115(3) yes
O1W H1WB O2 1_654 0.860(10) 2.05(3) 2.816(4) 149(4) 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
O6 C6 N1 C2 . . . . 179.8(4) ?
C5 C6 N1 C2 . . . . -0.7(5) ?
C6 N1 C2 O2 . . . . -178.6(4) ?
C6 N1 C2 N3 . . . . 0.8(6) ?
O2 C2 N3 C4 . . . . 179.3(4) ?
N1 C2 N3 C4 . . . . -0.1(5) ?
C2 N3 C4 C5 . . . . -0.6(5) ?
C2 N3 C4 N9 . . . . -179.3(4) ?
N3 C4 C5 N7 . . . . -178.8(3) ?
N9 C4 C5 N7 . . . . 0.1(4) ?
N3 C4 C5 C6 . . . . 0.8(6) ?
N9 C4 C5 C6 . . . . 179.6(3) ?
O6 C6 C5 C4 . . . . 179.3(4) ?
N1 C6 C5 C4 . . . . -0.1(5) ?
O6 C6 C5 N7 . . . . -1.2(7) ?
N1 C6 C5 N7 . . . . 179.3(4) ?
C4 C5 N7 C8 . . . . -0.1(4) ?
C6 C5 N7 C8 . . . . -179.6(4) ?
C5 N7 C8 N9 . . . . 0.1(5) ?
N7 C8 N9 C4 . . . . 0.0(4) ?
N3 C4 N9 C8 . . . . 178.7(4) ?
C5 C4 N9 C8 . . . . -0.1(4) ?
_cod_database_fobs_code 2244101