#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:48:12 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/31/7063194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063194
loop_
_publ_author_name
'Alhadhrami, Abdulrahman'
_publ_section_title
;
 Nano-crystallites of a ruthenium(iii) violurate complex: synthesis,
 characterization, PXRD and DFT structural analysis. DNA/HSA-binding,
 antiviral activity against COVID-19 and molecular docking study
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9718
_journal_page_last               9737
_journal_paper_doi               10.1039/D4NJ00670D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C8 H6 Cl N6 O9 Ru'
_chemical_formula_sum            'C8 H6 Cl N6 O9 Ru'
_chemical_formula_weight         466.691
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_block_doi                 10.5517/ccdc.csd.cc2h3t8q
_audit_creation_method           Expo2014
_audit_update_record
;
2023-09-26 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.36(11)
_cell_angle_beta                 103.78(9)
_cell_angle_gamma                73.31(11)
_cell_formula_units_Z            2
_cell_length_a                   11.832(15)
_cell_length_b                   10.309(12)
_cell_length_c                   7.057(8)
_cell_volume                     795.0(17)
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540560
_exptl_absorpt_coefficient_mu    10.110
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_pd_meas_2theta_range_max        79.990
_pd_meas_2theta_range_min        10.000
_pd_proc_ls_prof_R_factor        0.11790
_pd_proc_ls_prof_wR_expected     0.12278
_pd_proc_ls_prof_wR_factor       0.14870
_pd_proc_number_of_points        2334
_refine_ls_goodness_of_fit_all   1.21112
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     34
_refine_ls_number_reflns         945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.18984
_refine_ls_R_I_factor            0.22294
_reflns_d_resolution_high        8.509
_reflns_d_resolution_low         1.206
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              -7
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_total             945
_cod_data_source_file            d4nj00670d2.cif
_cod_data_source_block           global
_cod_depositor_comments          'Adding full bibliography for 7063194.cif.'
_cod_original_cell_volume        795.1(17)
_cod_database_code               7063194
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-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_occupancy
_atom_site_adp_type
C C1 0.0673 0.6107 0.3801 0.0380 1.0000 Uiso
O O1 0.0553 0.5376 0.5122 0.0380 1.0000 Uiso
O O2 0.2212 0.3145 0.0828 0.0380 1.0000 Uiso
N N1 0.1630 0.4039 0.2289 0.0380 1.0000 Uiso
C C2 0.1286 0.5319 0.2168 0.0380 1.0000 Uiso
C C3 0.1439 0.6032 0.0626 0.0380 1.0000 Uiso
O O3 0.1922 0.5482 -0.0791 0.0380 1.0000 Uiso
O O4 0.0002 0.9364 0.2603 0.0380 1.0000 Uiso
C C4 0.0378 0.8140 0.2533 0.0380 1.0000 Uiso
N N2 0.0967 0.7405 0.0968 0.0380 1.0000 Uiso
N N3 0.0255 0.7392 0.3929 0.0380 1.0000 Uiso
Ru Ru1 0.1388 0.3386 0.4676 0.0127 1.0000 Uiso
O O5 0.1123 0.0895 0.9966 0.0380 1.0000 Uiso
C C5 0.1403 0.0451 0.8347 0.0380 1.0000 Uiso
C C6 0.1461 0.1288 0.6877 0.0380 1.0000 Uiso
N N4 0.1234 0.2588 0.7057 0.0380 1.0000 Uiso
N N5 0.1698 -0.0907 0.7678 0.0380 1.0000 Uiso
O O6 0.2238 -0.2762 0.5471 0.0380 1.0000 Uiso
C C7 0.2019 -0.1536 0.5843 0.0380 1.0000 Uiso
N N6 0.2065 -0.0681 0.4528 0.0380 1.0000 Uiso
C C8 0.1820 0.0603 0.4979 0.0380 1.0000 Uiso
O O7 0.0897 0.3328 0.8833 0.0380 1.0000 Uiso
O O8 0.1876 0.1428 0.3736 0.0380 1.0000 Uiso
H H1 0.1678 -0.1545 0.8612 0.0456 1.0000 Uiso
H H2 0.1051 0.7970 -0.0015 0.0456 1.0000 Uiso
Cl Cl1 0.3342 0.3598 0.6301 0.0380 1.0000 Uiso
O O9 -0.0494 0.3360 0.3440 0.0380 1.0000 Uiso
H H3 -0.0729 0.3069 0.2013 0.0456 1.0000 Uiso
H H4 -0.0951 0.4300 0.3781 0.0456 1.0000 Uiso
H H5 0.0907 0.4262 0.8664 0.0456 1.0000 Uiso
H H6 0.2431 0.2265 0.1402 0.0456 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Chlorine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ruthenium '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 116.65 . .
O1 C1 N3 121.08 . .
C1 O1 O1 125.73 . 2_566
C1 O1 Ru1 112.77 . .
C1 O1 Ru1 94.83 . 2_566
C1 O1 O9 87.29 . 2_566
C1 O1 H4 102.66 . 2_566
C1 O1 H5 160.67 . .
C2 C1 N3 122.24 . .
C1 C2 N1 112.68 . .
C1 C2 C3 120.50 . .
C1 N3 C4 120.48 . .
O1 O1 Ru1 77.25 2_566 .
O1 O1 Ru1 58.07 2_566 2_566
O1 O1 O9 115.54 2_566 2_566
O1 O1 H4 126.44 2_566 2_566
O1 O1 H5 73.21 2_566 .
Ru1 O1 Ru1 135.32 . 2_566
Ru1 O1 O9 144.48 . 2_566
Ru1 O1 H4 106.22 . 2_566
Ru1 O1 H5 72.49 . .
O1 Ru1 N1 79.97 . .
O1 Ru1 O1 44.68 . 2_566
O1 Ru1 N4 104.20 . .
O1 Ru1 O8 166.53 . .
O1 Ru1 Cl1 96.19 . .
O1 Ru1 O9 78.88 . .
Ru1 O1 O9 66.58 2_566 2_566
Ru1 O1 H4 100.67 2_566 2_566
Ru1 O1 H5 93.07 2_566 .
O9 O1 H4 38.79 2_566 2_566
O9 O1 H5 79.73 2_566 .
H4 O1 H5 58.46 2_566 .
O1 H5 O7 128.18 . .
N1 O2 H6 99.92 . .
O2 N1 C2 119.62 . .
O2 N1 Ru1 122.81 . .
O2 H6 O8 137.20 . .
C2 N1 Ru1 117.50 . .
N1 C2 C3 126.82 . .
N1 Ru1 O1 101.58 . 2_566
N1 Ru1 N4 175.72 . .
N1 Ru1 O8 95.52 . .
N1 Ru1 Cl1 88.59 . .
N1 Ru1 O9 94.60 . .
C2 C3 O3 125.87 . .
C2 C3 N2 110.84 . .
O3 C3 N2 123.29 . .
C3 N2 C4 127.86 . .
C3 N2 H2 115.65 . .
O4 C4 N2 119.09 . .
O4 C4 N3 122.85 . .
N2 C4 N3 118.06 . .
C4 N2 H2 116.49 . .
O1 Ru1 N4 82.23 2_566 .
O1 Ru1 O8 125.36 2_566 .
O1 Ru1 Cl1 135.07 2_566 .
O1 Ru1 O9 38.70 2_566 .
N4 Ru1 O8 80.61 . .
N4 Ru1 Cl1 90.02 . .
N4 Ru1 O9 87.19 . .
Ru1 N4 C6 115.14 . .
Ru1 N4 O7 127.06 . .
O8 Ru1 Cl1 96.39 . .
O8 Ru1 O9 88.91 . .
Ru1 O8 C8 113.95 . .
Ru1 O8 H6 81.39 . .
Cl1 Ru1 O9 173.54 . .
Ru1 O9 O1 74.71 . 2_566
Ru1 O9 H3 118.93 . .
Ru1 O9 H4 103.93 . .
O5 C5 C6 125.88 . .
O5 C5 N5 123.07 . .
C6 C5 N5 111.04 . .
C5 C6 N4 126.37 . .
C5 C6 C8 119.76 . .
C5 N5 C7 128.12 . .
C5 N5 H1 115.42 . .
N4 C6 C8 113.87 . .
C6 N4 O7 117.81 . .
C6 C8 N6 122.92 . .
C6 C8 O8 116.35 . .
N4 O7 H5 100.48 . .
C7 N5 H1 116.46 . .
N5 C7 O6 119.56 . .
N5 C7 N6 117.75 . .
O6 C7 N6 122.69 . .
C7 N6 C8 120.40 . .
N6 C8 O8 120.73 . .
C8 O8 H6 162.54 . .
O1 O9 H3 140.66 2_566 .
O1 O9 H4 33.66 2_566 .
H3 O9 H4 110.26 . .
O9 H4 O1 107.55 . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.354769 .
C1 C2 1.495337 .
C1 N3 1.268823 .
O1 O1 1.664334 2_566
O1 Ru1 2.008962 .
O1 Ru1 2.308709 2_566
O1 O9 1.496511 2_566
O1 H4 0.869992 2_566
O1 H5 2.828742 .
O2 N1 1.420209 .
O2 H6 1.000133 .
N1 C2 1.276805 .
N1 Ru1 2.030274 .
C2 C3 1.488503 .
C3 O3 1.237511 .
C3 N2 1.363773 .
O4 C4 1.207515 .
C4 N2 1.429335 .
C4 N3 1.411571 .
N2 H2 1.021142 .
Ru1 O1 2.308709 2_566
Ru1 N4 2.065035 .
Ru1 O8 1.969941 .
Ru1 Cl1 2.375656 .
Ru1 O9 2.196275 .
O5 C5 1.237108 .
C5 C6 1.488363 .
C5 N5 1.366194 .
C6 N4 1.277223 .
C6 C8 1.493979 .
N4 O7 1.425637 .
N5 C7 1.426062 .
N5 H1 1.018899 .
O6 C7 1.208204 .
C7 N6 1.409691 .
N6 C8 1.268276 .
C8 O8 1.350975 .
O7 H5 0.995062 .
O8 H6 2.289582 .
O9 O1 1.496511 2_566
O9 H3 0.993296 .
O9 H4 0.983300 .
H4 O1 0.869992 2_566
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 C1 O1 O1 -84.88 . . . 2_566
C2 C1 O1 Ru1 5.53 . . . .
C2 C1 O1 Ru1 -138.51 . . . 2_566
C2 C1 O1 O9 155.27 . . . 2_566
C2 C1 O1 H4 119.41 . . . 2_566
C2 C1 O1 H5 107.68 . . . .
N3 C1 O1 O1 93.31 . . . 2_566
N3 C1 O1 Ru1 -176.28 . . . .
N3 C1 O1 Ru1 39.68 . . . 2_566
N3 C1 O1 O9 -26.53 . . . 2_566
N3 C1 O1 H4 -62.40 . . . 2_566
N3 C1 O1 H5 -74.13 . . . .
O1 C1 C2 N1 -1.12 . . . .
O1 C1 C2 C3 178.87 . . . .
N3 C1 C2 N1 -179.29 . . . .
N3 C1 C2 C3 0.70 . . . .
O1 C1 N3 C4 -179.44 . . . .
C2 C1 N3 C4 -1.35 . . . .
C1 O1 O1 Ru1 109.02 . . 2_566 .
C1 O1 O1 O9 73.78 . . 2_566 .
C1 O1 O1 H4 29.92 . . 2_566 .
Ru1 O1 O1 Ru1 -0.02 . . 2_566 .
Ru1 O1 O1 O9 -35.24 . . 2_566 .
Ru1 O1 O1 H4 -79.11 . . 2_566 .
Ru1 O1 O1 Ru1 179.98 2_566 . 2_566 .
Ru1 O1 O1 O9 144.76 2_566 . 2_566 .
Ru1 O1 O1 H4 100.89 2_566 . 2_566 .
O9 O1 O1 Ru1 -144.76 2_566 . 2_566 .
O9 O1 O1 O9 180.00 2_566 . 2_566 .
O9 O1 O1 H4 136.13 2_566 . 2_566 .
H4 O1 O1 Ru1 -100.89 2_566 . 2_566 .
H4 O1 O1 O9 -136.13 2_566 . 2_566 .
H4 O1 O1 H4 180.00 2_566 . 2_566 .
H5 O1 O1 Ru1 -75.28 . . 2_566 .
H5 O1 O1 O9 -110.53 . . 2_566 .
H5 O1 O1 H4 -154.39 . . 2_566 .
C1 O1 Ru1 N1 -5.71 . . . .
C1 O1 Ru1 O1 -123.67 . . . 2_566
C1 O1 Ru1 N4 173.35 . . . .
C1 O1 Ru1 O8 -77.15 . . . .
C1 O1 Ru1 Cl1 81.75 . . . .
C1 O1 Ru1 O9 -102.47 . . . .
O1 O1 Ru1 N1 117.95 2_566 . . .
O1 O1 Ru1 O1 0.02 2_566 . . 2_566
O1 O1 Ru1 N4 -62.99 2_566 . . .
O1 O1 Ru1 O8 46.51 2_566 . . .
O1 O1 Ru1 Cl1 -154.58 2_566 . . .
O1 O1 Ru1 O9 21.20 2_566 . . .
Ru1 O1 Ru1 N1 117.95 2_566 . . .
Ru1 O1 Ru1 O1 0.00 2_566 . . 2_566
Ru1 O1 Ru1 N4 -62.99 2_566 . . .
Ru1 O1 Ru1 O8 46.51 2_566 . . .
Ru1 O1 Ru1 Cl1 -154.58 2_566 . . .
Ru1 O1 Ru1 O9 21.20 2_566 . . .
O9 O1 Ru1 N1 -125.69 2_566 . . .
O9 O1 Ru1 O1 116.35 2_566 . . 2_566
O9 O1 Ru1 N4 53.36 2_566 . . .
O9 O1 Ru1 O8 162.86 2_566 . . .
O9 O1 Ru1 Cl1 -38.23 2_566 . . .
O9 O1 Ru1 O9 137.55 2_566 . . .
H4 O1 Ru1 N1 -117.41 2_566 . . .
H4 O1 Ru1 O1 124.63 2_566 . . 2_566
H4 O1 Ru1 N4 61.65 2_566 . . .
H4 O1 Ru1 O8 171.15 2_566 . . .
H4 O1 Ru1 Cl1 -29.95 2_566 . . .
H4 O1 Ru1 O9 145.83 2_566 . . .
H5 O1 Ru1 N1 -165.88 . . . .
H5 O1 Ru1 O1 76.16 . . . 2_566
H5 O1 Ru1 N4 13.18 . . . .
H5 O1 Ru1 O8 122.68 . . . .
H5 O1 Ru1 Cl1 -78.42 . . . .
H5 O1 Ru1 O9 97.36 . . . .
C1 O1 H5 O7 -142.57 . . . .
O1 O1 H5 O7 48.05 2_566 . . .
Ru1 O1 H5 O7 -33.53 . . . .
Ru1 O1 H5 O7 103.34 2_566 . . .
O9 O1 H5 O7 168.87 2_566 . . .
H4 O1 H5 O7 -156.03 2_566 . . .
H6 O2 N1 C2 174.75 . . . .
H6 O2 N1 Ru1 -2.08 . . . .
N1 O2 H6 O8 17.18 . . . .
O2 N1 C2 C1 179.02 . . . .
O2 N1 C2 C3 -0.96 . . . .
Ru1 N1 C2 C1 -3.98 . . . .
Ru1 N1 C2 C3 176.04 . . . .
O2 N1 Ru1 O1 -177.58 . . . .
O2 N1 Ru1 O1 -138.23 . . . 2_566
O2 N1 Ru1 N4 14.74 . . . .
O2 N1 Ru1 O8 -10.40 . . . .
O2 N1 Ru1 Cl1 85.89 . . . .
O2 N1 Ru1 O9 -99.74 . . . .
C2 N1 Ru1 O1 5.53 . . . .
C2 N1 Ru1 O1 44.87 . . . 2_566
C2 N1 Ru1 N4 -162.16 . . . .
C2 N1 Ru1 O8 172.71 . . . .
C2 N1 Ru1 Cl1 -91.01 . . . .
C2 N1 Ru1 O9 83.36 . . . .
C1 C2 C3 O3 -179.50 . . . .
C1 C2 C3 N2 0.41 . . . .
N1 C2 C3 O3 0.49 . . . .
N1 C2 C3 N2 -179.61 . . . .
C2 C3 N2 C4 -0.89 . . . .
C2 C3 N2 H2 178.93 . . . .
O3 C3 N2 C4 179.03 . . . .
O3 C3 N2 H2 -1.15 . . . .
O4 C4 N2 C3 -179.35 . . . .
O4 C4 N2 H2 0.83 . . . .
N3 C4 N2 C3 0.32 . . . .
N3 C4 N2 H2 -179.50 . . . .
O4 C4 N3 C1 -179.44 . . . .
N2 C4 N3 C1 0.90 . . . .
O1 Ru1 O1 O1 0.02 . . 2_566 .
O1 Ru1 O1 O9 145.43 . . 2_566 .
O1 Ru1 O1 H4 126.49 . . 2_566 .
N1 Ru1 O1 O1 -62.61 . . 2_566 .
N1 Ru1 O1 O9 82.82 . . 2_566 .
N1 Ru1 O1 H4 63.88 . . 2_566 .
N4 Ru1 O1 O1 119.35 . . 2_566 .
N4 Ru1 O1 O9 -95.22 . . 2_566 .
N4 Ru1 O1 H4 -114.16 . . 2_566 .
O8 Ru1 O1 O1 -168.04 . . 2_566 .
O8 Ru1 O1 O9 -22.60 . . 2_566 .
O8 Ru1 O1 H4 -41.54 . . 2_566 .
Cl1 Ru1 O1 O1 37.17 . . 2_566 .
Cl1 Ru1 O1 O9 -177.39 . . 2_566 .
Cl1 Ru1 O1 H4 163.67 . . 2_566 .
O9 Ru1 O1 O1 -145.43 . . 2_566 .
O9 Ru1 O1 O9 -0.02 . . 2_566 .
O9 Ru1 O1 H4 -18.94 . . 2_566 .
O1 Ru1 N4 C6 164.96 . . . .
O1 Ru1 N4 O7 -14.42 . . . .
N1 Ru1 N4 C6 -27.55 . . . .
N1 Ru1 N4 O7 153.07 . . . .
O1 Ru1 N4 C6 125.75 2_566 . . .
O1 Ru1 N4 O7 -53.63 2_566 . . .
O8 Ru1 N4 C6 -2.17 . . . .
O8 Ru1 N4 O7 178.45 . . . .
Cl1 Ru1 N4 C6 -98.65 . . . .
Cl1 Ru1 N4 O7 81.98 . . . .
O9 Ru1 N4 C6 87.18 . . . .
O9 Ru1 N4 O7 -92.20 . . . .
O1 Ru1 O8 C8 -109.53 . . . .
O1 Ru1 O8 H6 79.18 . . . .
N1 Ru1 O8 C8 -179.22 . . . .
N1 Ru1 O8 H6 9.49 . . . .
O1 Ru1 O8 C8 -70.80 2_566 . . .
O1 Ru1 O8 H6 117.91 2_566 . . .
N4 Ru1 O8 C8 2.62 . . . .
N4 Ru1 O8 H6 -168.67 . . . .
Cl1 Ru1 O8 C8 91.58 . . . .
Cl1 Ru1 O8 H6 -79.71 . . . .
O9 Ru1 O8 C8 -84.71 . . . .
O9 Ru1 O8 H6 104.00 . . . .
O1 Ru1 O9 O1 -23.99 . . . 2_566
O1 Ru1 O9 H3 115.92 . . . .
O1 Ru1 O9 H4 -7.09 . . . .
N1 Ru1 O9 O1 -102.81 . . . 2_566
N1 Ru1 O9 H3 37.09 . . . .
N1 Ru1 O9 H4 -85.91 . . . .
O1 Ru1 O9 O1 0.00 2_566 . . 2_566
O1 Ru1 O9 H3 139.91 2_566 . . .
O1 Ru1 O9 H4 16.90 2_566 . . .
N4 Ru1 O9 O1 81.08 . . . 2_566
N4 Ru1 O9 H3 -139.01 . . . .
N4 Ru1 O9 H4 97.99 . . . .
O8 Ru1 O9 O1 161.73 . . . 2_566
O8 Ru1 O9 H3 -58.36 . . . .
O8 Ru1 O9 H4 178.63 . . . .
Cl1 Ru1 O9 O1 16.59 . . . 2_566
Cl1 Ru1 O9 H3 156.50 . . . .
Cl1 Ru1 O9 H4 33.49 . . . .
O5 C5 C6 N4 0.15 . . . .
O5 C5 C6 C8 179.75 . . . .
N5 C5 C6 N4 179.83 . . . .
N5 C5 C6 C8 -0.56 . . . .
O5 C5 N5 C7 179.17 . . . .
O5 C5 N5 H1 -0.39 . . . .
C6 C5 N5 C7 -0.53 . . . .
C6 C5 N5 H1 179.91 . . . .
C5 C6 N4 Ru1 -179.10 . . . .
C5 C6 N4 O7 0.34 . . . .
C8 C6 N4 Ru1 1.27 . . . .
C8 C6 N4 O7 -179.29 . . . .
C5 C6 C8 N6 1.20 . . . .
C5 C6 C8 O8 -178.69 . . . .
N4 C6 C8 N6 -179.14 . . . .
N4 C6 C8 O8 0.97 . . . .
Ru1 N4 O7 H5 -9.16 . . . .
C6 N4 O7 H5 171.48 . . . .
C5 N5 C7 O6 -178.89 . . . .
C5 N5 C7 N6 1.07 . . . .
H1 N5 C7 O6 0.67 . . . .
H1 N5 C7 N6 -179.37 . . . .
N5 C7 N6 C8 -0.39 . . . .
O6 C7 N6 C8 179.57 . . . .
C7 N6 C8 C6 -0.67 . . . .
C7 N6 C8 O8 179.22 . . . .
C6 C8 O8 Ru1 -2.78 . . . .
C6 C8 O8 H6 147.28 . . . .
N6 C8 O8 Ru1 177.32 . . . .
N6 C8 O8 H6 -32.62 . . . .
N4 O7 H5 O1 26.28 . . . .
Ru1 O8 H6 O2 -22.99 . . . .
C8 O8 H6 O2 -175.52 . . . .
Ru1 O9 O1 O1 32.25 . . 2_566 .
Ru1 O9 O1 Ru1 0.00 . . 2_566 .
Ru1 O9 O1 H4 149.39 . . 2_566 .
H3 O9 O1 O1 -84.98 . . 2_566 .
H3 O9 O1 Ru1 -117.23 . . 2_566 .
H3 O9 O1 H4 32.16 . . 2_566 .
H4 O9 O1 O1 -117.14 . . 2_566 .
H4 O9 O1 Ru1 -149.39 . . 2_566 .
H4 O9 O1 H4 0.00 . . 2_566 .
Ru1 O9 H4 O1 -30.40 . . . 2_566
O1 O9 H4 O1 0.00 2_566 . . 2_566
H3 O9 H4 O1 -158.92 . . . 2_566
O9 H4 O1 O1 86.39 . . 2_566 .
O9 H4 O1 Ru1 28.39 . . 2_566 .
O9 H4 O1 O9 0.00 . . 2_566 .
loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
10.000000 67.000000 9.676511 7.935527 86.583160
10.030000 78.000000 9.706437 9.574968 85.964165
10.060000 85.000000 9.736364 11.594874 85.347305
10.090000 82.000000 9.766289 14.072773 84.732880
10.120001 104.000000 9.796216 17.098122 84.120956
10.150001 98.000000 9.826141 20.783148 83.511818
10.180000 126.000000 9.856067 25.211355 82.905602
10.210000 111.000000 9.885992 30.510880 82.302498
10.240000 117.000000 9.915916 36.803154 81.702682
10.270000 148.000000 9.945842 44.184277 81.106255
10.300000 129.000000 9.975768 52.745010 80.513412
10.330000 131.000000 10.005693 62.527481 79.924324
10.360001 159.000000 10.035618 73.505104 79.339104
10.390000 193.000000 10.065542 85.548370 78.757935
10.420000 180.000000 10.095468 98.384583 78.180916
10.450000 205.000000 10.125392 111.555611 77.608170
10.480000 225.000000 10.155315 124.387695 77.039886
10.510000 243.000000 10.185241 135.983978 76.476143
10.540000 251.000000 10.215164 145.256439 75.917046
10.570000 222.000000 10.245089 151.029861 75.362778
10.600000 242.000000 10.275013 152.207809 74.813332
10.630000 265.000000 10.304936 147.998260 74.268929
10.660001 258.000000 10.334862 138.140594 73.729561
10.690001 222.000000 10.364784 123.066498 73.195488
10.720000 157.000000 10.394708 103.906235 72.666634
10.750000 149.000000 10.424630 82.330162 72.143181
10.780000 132.000000 10.454554 60.238075 71.625153
10.810000 102.000000 10.484478 39.412201 71.112671
10.840000 73.000000 10.514400 21.230183 70.605843
10.870000 79.000000 10.544322 6.510446 70.104698
10.900000 75.000000 10.574245 -4.486152 69.609299
10.929999 62.000000 10.604168 -11.945199 69.119736
10.960000 69.000000 10.634091 -16.345522 68.636063
10.990000 63.000000 10.664013 -18.302500 68.158379
11.020000 58.000000 10.693936 -18.449341 67.686646
11.050000 51.000000 10.723859 -17.359331 67.221008
11.080000 63.000000 10.753780 -15.508176 66.761475
11.110001 54.000000 10.783703 -13.263461 66.308136
11.140000 66.000000 10.813624 -10.891994 65.861000
11.170000 75.000000 10.843546 -8.574606 65.420082
11.200000 54.000000 10.873467 -6.424272 64.985443
11.230000 65.000000 10.903388 -4.503088 64.557152
11.260000 61.000000 10.933311 -2.836627 64.135193
11.290000 71.000000 10.963232 -1.426282 63.719620
11.320001 60.000000 10.993154 -0.257713 63.310440
11.350000 50.000000 11.023074 0.692252 62.907722
11.380000 58.000000 11.052995 1.451079 62.511467
11.410000 67.000000 11.082914 2.047253 62.121677
11.440000 67.000000 11.112835 2.508354 61.738361
11.469999 68.000000 11.142756 2.859731 61.361546
11.500000 57.000000 11.172677 3.123961 60.991238
11.530000 50.000000 11.202597 3.320557 60.627487
11.560000 64.000000 11.232518 3.466070 60.270237
11.590000 51.000000 11.262438 3.574188 59.919552
11.620001 59.000000 11.292358 3.656088 59.575375
11.650001 63.000000 11.322278 3.720711 59.237766
11.680000 55.000000 11.352198 3.888016 58.906693
11.710000 66.000000 11.382117 3.938243 58.582130
11.740000 56.000000 11.412036 3.987935 58.264145
11.770000 51.000000 11.441956 4.040270 57.952637
11.800000 69.000000 11.471875 4.097619 57.647663
11.830000 61.000000 11.501795 4.161747 57.349190
11.860001 64.000000 11.531714 4.233967 57.057201
11.890000 58.000000 11.561633 4.333281 56.771702
11.920000 65.000000 11.591552 4.424549 56.492649
11.950000 62.000000 11.621470 4.526350 56.220055
11.980000 69.000000 11.651388 4.639293 55.953861
12.010000 54.000000 11.681308 4.764026 55.694080
12.040000 66.000000 11.711226 4.901245 55.440693
12.070000 54.000000 11.741143 5.051816 55.193653
12.100000 58.000000 11.771062 5.216807 54.952927
12.130000 52.000000 11.800980 5.397562 54.718517
12.160001 57.000000 11.830898 5.595825 54.490376
12.190001 50.000000 11.860816 5.813812 54.268482
12.220000 63.000000 11.890733 6.054390 54.052795
12.250000 72.000000 11.920650 6.321262 53.843292
12.280000 60.000000 11.950567 6.639471 53.639946
12.310000 67.000000 11.980486 6.974472 53.442703
12.340000 54.000000 12.010403 7.354663 53.251541
12.370000 69.000000 12.040319 7.788264 53.066425
12.400000 68.000000 12.070236 8.287635 52.887318
12.429999 55.000000 12.100152 8.867106 52.714165
12.460000 63.000000 12.130070 9.544065 52.546932
12.490000 68.000000 12.159986 10.339051 52.385605
12.520000 54.000000 12.189903 11.276386 52.230087
12.550000 69.000000 12.219819 12.383900 52.080391
12.580000 62.000000 12.249735 13.693391 51.936455
12.610001 81.000000 12.279653 15.240389 51.798206
12.640000 81.000000 12.309568 17.063511 51.665642
12.670000 70.000000 12.339484 19.204622 51.538704
12.700000 69.000000 12.369399 21.707705 51.417336
12.730000 77.000000 12.399315 24.618586 51.301479
12.760000 97.000000 12.429231 27.983637 51.191116
12.790000 90.000000 12.459146 31.849184 51.086170
12.820001 77.000000 12.489061 36.281422 50.986618
12.850000 95.000000 12.518976 41.284374 50.892380
12.880000 98.000000 12.548891 46.926144 50.803429
12.910000 109.000000 12.578807 53.238495 50.719704
12.940000 108.000000 12.608722 60.264984 50.641151
12.969999 128.000000 12.638636 68.041153 50.567719
13.000000 120.000000 12.668550 76.596481 50.499367
13.030000 124.000000 12.698465 85.945396 50.436028
13.060000 139.000000 12.728380 96.072639 50.377647
13.090000 176.000000 12.758294 106.902763 50.324177
13.120001 167.000000 12.788210 118.247879 50.275566
13.150001 208.000000 12.818123 129.713928 50.231750
13.180000 209.000000 12.848037 140.574295 50.192680
13.210000 224.000000 12.877950 149.607147 50.158295
13.240000 246.000000 12.907864 155.009933 50.128548
13.270000 237.000000 12.937777 154.591461 50.103374
13.300000 206.000000 12.967691 146.511459 50.082714
13.330000 170.000000 12.997604 130.472351 50.066528
13.360001 170.000000 13.027518 108.497231 50.054745
13.390000 127.000000 13.057430 84.307961 50.047310
13.420000 109.000000 13.087343 61.604794 50.044159
13.450000 89.000000 13.117256 42.733917 50.045250
13.480000 69.000000 13.147169 28.484713 50.050522
13.510000 76.000000 13.177082 18.608572 50.059898
13.540000 67.000000 13.206994 12.402632 50.073341
13.570000 66.000000 13.236906 9.079009 50.090794
13.600000 77.000000 13.266820 7.929314 50.112179
13.630000 57.000000 13.296731 8.365685 50.137455
13.660001 69.000000 13.326644 9.904965 50.166565
13.690001 79.000000 13.356555 12.131058 50.199432
13.720000 64.000000 13.386468 14.655775 50.236023
13.750000 78.000000 13.416379 17.100193 50.276264
13.780000 62.000000 13.446290 19.184597 50.320095
13.810000 52.000000 13.476202 20.630978 50.367470
13.840000 50.000000 13.506114 21.580389 50.418320
13.870000 50.000000 13.536024 22.322121 50.472580
13.900000 60.000000 13.565935 23.155312 50.530212
13.929999 46.000000 13.595845 24.249249 50.591148
13.960000 59.000000 13.625758 25.635483 50.655327
13.990000 71.000000 13.655668 27.256084 50.722698
14.020000 54.000000 13.685579 28.995440 50.793198
14.050000 58.000000 13.715490 30.669449 50.866772
14.080000 73.000000 13.745400 31.983469 50.943359
14.110001 59.000000 13.775311 32.497223 51.022896
14.140000 70.000000 13.805222 31.695864 51.105350
14.170000 64.000000 13.835131 29.278341 51.190639
14.200000 72.000000 13.865041 25.514784 51.278721
14.230000 66.000000 13.894950 21.205442 51.369526
14.260000 65.000000 13.924861 17.174736 51.463013
14.290000 74.000000 13.954770 13.881503 51.559116
14.320001 60.000000 13.984680 11.421032 51.657784
14.350000 52.000000 14.014589 9.699784 51.758953
14.380000 68.000000 14.044498 8.569766 51.862579
14.410000 58.000000 14.074408 7.890734 51.968597
14.440000 70.000000 14.104317 7.548228 52.076958
14.469999 75.000000 14.134225 7.453855 52.187607
14.500000 78.000000 14.164135 7.540518 52.300499
14.530000 67.000000 14.194043 7.757173 52.415562
14.560000 63.000000 14.223952 8.064246 52.532738
14.590000 76.000000 14.253860 8.429189 52.651993
14.620001 66.000000 14.283770 8.821136 52.773273
14.650001 69.000000 14.313678 9.202366 52.896519
14.680000 71.000000 14.343585 9.515347 53.021664
14.710000 77.000000 14.373493 9.669659 53.148685
14.740000 60.000000 14.403401 9.553739 53.277500
14.770000 62.000000 14.433309 9.107926 53.408089
14.800000 61.000000 14.463217 8.411894 53.540386
14.830000 65.000000 14.493124 7.645123 53.674328
14.860001 56.000000 14.523031 6.952887 53.809872
14.890000 77.000000 14.552939 6.403309 53.946976
14.920000 84.000000 14.582846 5.968774 54.085587
14.950000 59.000000 14.612753 5.638359 54.225651
14.980000 65.000000 14.642659 5.387779 54.367130
15.010000 75.000000 14.672567 5.197219 54.509972
15.040000 62.000000 14.702474 5.051767 54.654121
15.070000 58.000000 14.732381 4.940260 54.799530
15.100000 56.000000 14.762287 4.854133 54.946167
15.130000 64.000000 14.792193 4.786221 55.093956
15.160001 66.000000 14.822101 4.729461 55.242870
15.190001 61.000000 14.852006 4.675211 55.392876
15.220000 64.000000 14.881912 4.611930 55.543903
15.250000 52.000000 14.911818 4.528062 55.695915
15.280000 64.000000 14.941724 4.421645 55.848877
15.310000 70.000000 14.971629 4.304608 56.002728
15.340000 58.000000 15.001535 4.191295 56.157440
15.370000 62.000000 15.031440 4.088497 56.312943
15.400000 63.000000 15.061346 3.996628 56.469234
15.429999 58.000000 15.091250 3.913859 56.626240
15.460000 48.000000 15.121157 3.838241 56.783943
15.490000 80.000000 15.151061 3.768349 56.942268
15.520000 60.000000 15.180966 3.703269 57.101200
15.550000 60.000000 15.210872 3.642484 57.260689
15.580000 68.000000 15.240776 3.585742 57.420700
15.610001 60.000000 15.270681 3.532958 57.581184
15.640000 62.000000 15.300585 3.484163 57.742111
15.670000 54.000000 15.330489 3.440926 57.903442
15.700000 72.000000 15.360393 3.407037 58.065117
15.730000 50.000000 15.390297 3.413176 58.227131
15.760000 61.000000 15.420201 3.382193 58.389427
15.790000 79.000000 15.450106 3.378059 58.551968
15.820001 51.000000 15.480010 3.357270 58.714729
15.850000 54.000000 15.509912 3.341853 58.877651
15.880000 52.000000 15.539817 3.332037 59.040733
15.910000 72.000000 15.569719 3.328043 59.203907
15.940000 61.000000 15.599623 3.330083 59.367153
15.969999 62.000000 15.629526 3.338363 59.530441
16.000000 66.000000 15.659430 3.353103 59.693722
16.030001 69.000000 15.689333 3.374561 59.856991
16.059999 57.000000 15.719235 3.403041 60.020161
16.090000 56.000000 15.749138 3.438904 60.183254
16.120001 58.000000 15.779041 3.482433 60.346226
16.150000 74.000000 15.808942 3.533421 60.509010
16.180000 57.000000 15.838845 3.589932 60.671631
16.210001 64.000000 15.868749 3.645165 60.834023
16.240002 61.000000 15.898651 3.682081 60.996155
16.270000 55.000000 15.928553 3.673204 61.158012
16.299999 64.000000 15.958453 3.604949 61.319550
16.330000 53.000000 15.988355 3.506228 61.480747
16.359999 77.000000 16.018255 3.420851 61.641575
16.389999 75.000000 16.048157 3.369777 61.802017
16.420000 61.000000 16.078060 3.353238 61.962032
16.449999 67.000000 16.107960 3.361857 62.121582
16.480000 91.000000 16.137861 3.378174 62.280674
16.510000 65.000000 16.167765 3.374069 62.439266
16.540001 93.000000 16.197666 3.324599 62.597328
16.570000 99.000000 16.227566 3.241593 62.754818
16.600000 73.000000 16.257467 3.165521 62.911747
16.630001 84.000000 16.287369 3.122295 63.068066
16.660000 86.000000 16.317268 3.115727 63.223763
16.690001 78.000000 16.347170 3.140782 63.378799
16.720001 79.000000 16.377069 3.191464 63.533176
16.750000 81.000000 16.406969 3.262870 63.686844
16.780001 81.000000 16.436871 3.350886 63.839809
16.809999 109.000000 16.466770 3.450544 63.992023
16.840000 101.000000 16.496670 3.552490 64.143486
16.869999 95.000000 16.526567 3.638361 64.294151
16.900000 91.000000 16.556469 3.686545 64.444046
16.930000 87.000000 16.586369 3.698892 64.593094
16.959999 83.000000 16.616268 3.703369 64.741325
16.990000 82.000000 16.646166 3.711575 64.888672
17.020000 92.000000 16.676065 3.694263 65.035156
17.049999 78.000000 16.705965 3.595440 65.180756
17.080000 94.000000 16.735865 3.397757 65.325424
17.110001 92.000000 16.765764 3.164788 65.469170
17.140001 74.000000 16.795664 2.966001 65.611969
17.170000 64.000000 16.825560 2.823585 65.753792
17.200001 74.000000 16.855459 2.731487 65.894653
17.230001 67.000000 16.885359 2.677595 66.034515
17.260000 66.000000 16.915257 2.651288 66.173355
17.290001 80.000000 16.945154 2.652432 66.311180
17.320000 65.000000 16.975050 2.659635 66.447952
17.349998 70.000000 17.004948 2.676541 66.583679
17.379999 77.000000 17.034845 2.700206 66.718338
17.410000 55.000000 17.064745 2.728595 66.851921
17.440001 61.000000 17.094643 2.760389 66.984413
17.469999 78.000000 17.124540 2.794859 67.115799
17.500000 84.000000 17.154438 2.831770 67.246056
17.530001 63.000000 17.184336 2.871309 67.375191
17.559999 65.000000 17.214231 2.914021 67.503181
17.590000 76.000000 17.244127 2.960764 67.630005
17.620001 90.000000 17.274027 3.012948 67.755699
17.650000 87.000000 17.303921 3.071315 67.880188
17.680000 79.000000 17.333820 3.137671 68.003517
17.710001 86.000000 17.363716 3.213624 68.125648
17.740002 64.000000 17.393614 3.300904 68.246582
17.770000 68.000000 17.423508 3.401260 68.366280
17.799999 77.000000 17.453405 3.516513 68.484787
17.830000 69.000000 17.483301 3.648463 68.602058
17.859999 61.000000 17.513197 3.798989 68.718086
17.889999 61.000000 17.543093 3.972707 68.832886
17.920000 63.000000 17.572989 4.167055 68.946426
17.949999 95.000000 17.602882 4.386072 69.058701
17.980000 55.000000 17.632780 4.632890 69.169739
18.010000 66.000000 17.662676 4.909311 69.279503
18.040001 69.000000 17.692572 5.213250 69.387985
18.070000 46.000000 17.722466 5.529485 69.495178
18.100000 71.000000 17.752361 5.810714 69.601105
18.130001 74.000000 17.782257 5.967196 69.705742
18.160000 74.000000 17.812151 5.941137 69.809067
18.190001 63.000000 17.842045 5.808868 69.911102
18.220001 80.000000 17.871943 5.719020 70.011848
18.250000 73.000000 17.901834 5.742079 70.111282
18.280001 73.000000 17.931730 5.879759 70.209396
18.309999 72.000000 17.961622 6.113772 70.306198
18.340000 76.000000 17.991518 6.422348 70.401703
18.369999 80.000000 18.021410 6.762507 70.495872
18.400000 72.000000 18.051306 7.042127 70.588737
18.430000 58.000000 18.081202 7.143165 70.680283
18.459999 81.000000 18.111092 7.065495 70.770493
18.490000 78.000000 18.140987 6.979819 70.859383
18.520000 92.000000 18.170881 7.043577 70.946953
18.549999 75.000000 18.200773 7.310482 71.033195
18.580000 77.000000 18.230667 7.781071 71.118118
18.610001 90.000000 18.260561 8.449331 71.201706
18.640001 83.000000 18.290453 9.306850 71.283974
18.670000 83.000000 18.320347 10.356540 71.364914
18.700001 78.000000 18.350241 11.596497 71.444527
18.730001 83.000000 18.380133 13.011063 71.522812
18.760000 72.000000 18.410025 14.563303 71.599777
18.790001 80.000000 18.439917 16.205412 71.675423
18.820000 75.000000 18.469809 17.873735 71.749741
18.849998 86.000000 18.499699 19.487839 71.822746
18.879999 66.000000 18.529593 21.068302 71.894440
18.910000 97.000000 18.559486 22.685291 71.964813
18.940001 103.000000 18.589378 24.083460 72.033875
18.969999 67.000000 18.619268 24.413343 72.101624
19.000000 71.000000 18.649160 22.659855 72.168076
19.030001 81.000000 18.679052 18.984381 72.233215
19.059999 75.000000 18.708944 14.874629 72.297058
19.090000 66.000000 18.738834 11.503459 72.359604
19.120001 58.000000 18.768728 9.137434 72.420860
19.150000 78.000000 18.798616 7.609110 72.480812
19.180000 92.000000 18.828508 6.677210 72.539490
19.210001 68.000000 18.858400 6.142702 72.596893
19.240002 89.000000 18.888292 5.861158 72.653015
19.270000 98.000000 18.918182 5.733921 72.707855
19.299999 71.000000 18.948072 5.691752 72.761444
19.330000 80.000000 18.977962 5.692402 72.813766
19.359999 84.000000 19.007851 5.708950 72.864822
19.389999 60.000000 19.037741 5.724976 72.914635
19.420000 73.000000 19.067633 5.729052 72.963203
19.449999 79.000000 19.097523 5.711820 73.010536
19.480000 79.000000 19.127411 5.671762 73.056625
19.510000 72.000000 19.157303 5.623500 73.101494
19.540001 75.000000 19.187193 5.586882 73.145134
19.570000 75.000000 19.217081 5.577339 73.187561
19.600000 87.000000 19.246971 5.604537 73.228783
19.630001 67.000000 19.276861 5.677252 73.268799
19.660000 93.000000 19.306749 5.805988 73.307625
19.690001 72.000000 19.336639 6.002594 73.345261
19.720001 79.000000 19.366529 6.282042 73.381714
19.750000 82.000000 19.396416 6.662294 73.416985
19.780001 106.000000 19.426306 7.159590 73.451096
19.809999 85.000000 19.456194 7.794937 73.484047
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