#------------------------------------------------------------------------------
#$Date: 2024-07-27 05:02:46 +0300 (Sat, 27 Jul 2024) $
#$Revision: 293563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572202.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_1572202
loop_
_publ_author_name
'Kelani, Monsuru T.'
'Muller, Alfred'
'Lammertsma, Koop'
_publ_section_title
;
(\h6-Benzene)chlorido[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato]ruthenium(II)
;
_journal_coeditor_code ZL4075
_journal_issue 7
_journal_name_full IUCrData
_journal_paper_doi 10.1107/S241431462400720X
_journal_volume 9
_journal_year 2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac '[Ru (C12 H14 N O2) Cl (C6 H6)]'
_chemical_formula_moiety 'C18 H20 Cl N O2 Ru'
_chemical_formula_sum 'C18 H20 Cl N O2 Ru'
_chemical_formula_weight 418.87
_chemical_name_systematic
(\h^6^-Benzene)chlorido[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato]ruthenium(II)
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.5669(18)
_cell_length_b 9.414(3)
_cell_length_c 27.570(9)
_cell_measurement_reflns_used 1424
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 22.42
_cell_measurement_theta_min 2.62
_cell_volume 1704.4(9)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.., 2020)
;
_computing_publication_material
;
PublCIF (Westrip, 2010) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean '\f and \w scans'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method 'Bruker APEXII CCD'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0531
_diffrn_reflns_av_unetI/netI 0.0811
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -36
_diffrn_reflns_number 9005
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.319
_diffrn_reflns_theta_min 2.286
_exptl_absorpt_coefficient_mu 1.085
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.6621
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.632
_exptl_crystal_description plate
_exptl_crystal_F_000 848
_exptl_crystal_size_max 0.470
_exptl_crystal_size_mid 0.180
_exptl_crystal_size_min 0.150
_refine_diff_density_max 0.662
_refine_diff_density_min -0.406
_refine_ls_abs_structure_details
;
Flack x determined using 934 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.05(6)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.975
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 210
_refine_ls_number_reflns 4074
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.975
_refine_ls_R_factor_all 0.0712
_refine_ls_R_factor_gt 0.0447
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0793
_refine_ls_wR_factor_ref 0.0888
_reflns_number_gt 2937
_reflns_number_total 4074
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zl4075.cif
_cod_data_source_block I
_cod_original_cell_volume 1704.5(9)
_cod_database_code 1572202
_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 0.630
_shelx_estimated_absorpt_t_max 0.854
_shelx_hkl_file
;
-1 0 0 7.90 2.00
-2 0 0 1298.47 53.39
-3 0 0 5.00 3.30
-4 0 0 6555.14 257.87
4 0 0 6633.04 251.77
-5 0 0 0.20 4.60
-6 0 0 250.27 23.60
0 1 0 5.10 1.50
1 1 0 252.87 13.00
-1 1 0 259.57 11.90
-2 1 0 11.90 3.00
-2 -1 0 5.00 3.00
-2 -1 0 4.10 1.80
2 1 0 8.60 2.70
-2 -1 0 7.80 2.20
-3 1 0 223.98 13.90
3 1 0 236.68 13.60
-3 -1 0 229.18 15.10
-4 -1 0 37.80 7.50
-4 1 0 37.50 7.60
4 1 0 28.40 5.90
-5 -1 0 58.49 11.00
-5 1 0 72.39 10.90
-6 1 0 1.50 6.40
-6 -1 0 0.20 7.50
0 2 0 738.73 33.20
-1 -2 0 575.94 27.10
1 2 0 586.54 28.10
-2 2 0 245.98 13.10
-2 -2 0 212.48 14.40
2 2 0 244.68 15.50
-3 -2 0 1439.06 62.39
3 2 0 1409.46 61.79
-3 2 0 1392.56 59.19
-4 2 0 415.26 22.90
-4 -2 0 401.46 24.90
4 2 0 414.66 24.60
5 2 0 195.58 19.40
-5 -2 0 247.18 22.80
-5 2 0 184.98 17.60
-6 -2 0 274.17 26.90
-7 -2 0 288.57 29.70
0 -3 0 22.50 4.70
0 3 0 -2.20 3.30
-1 -3 0 207.28 13.90
1 3 0 209.48 15.40
2 3 0 16.30 6.20
-2 -3 0 23.40 6.20
3 3 0 32.50 8.50
-3 -3 0 35.50 8.30
-4 -3 0 -2.00 3.00
-4 -3 0 7.60 5.80
-4 3 0 -2.70 3.70
4 3 0 -1.70 5.00
-5 3 0 11.70 6.70
5 3 0 -2.10 5.80
-5 -3 0 15.30 7.90
-6 -3 0 15.10 10.90
-7 -3 0 15.50 11.80
0 -4 0 403.66 22.30
0 4 0 380.16 23.90
1 4 0 1287.87 59.29
-1 -4 0 1214.98 56.19
-2 -4 0 76.59 11.30
2 4 0 44.30 10.70
3 4 0 1784.12 81.59
-3 -4 0 1770.32 79.29
-4 -4 0 125.69 16.80
4 4 0 148.69 19.60
-5 -4 0 425.66 30.80
5 4 0 452.65 32.30
-6 -4 0 40.50 13.00
-7 -4 0 504.45 44.70
0 -5 0 3.90 4.30
-1 -5 0 -3.10 3.80
1 5 0 -13.00 6.20
2 5 0 53.39 12.70
-2 -5 0 71.39 12.00
3 5 0 75.49 15.10
-3 -5 0 71.19 13.50
-4 -5 0 31.70 10.00
4 5 0 12.60 9.50
-5 -5 0 -4.20 7.60
5 5 0 -4.90 8.80
6 5 0 10.60 14.10
-6 -5 0 8.90 10.00
-7 -5 0 11.60 14.00
0 6 0 1914.71 87.59
0 -6 0 1849.31 83.79
-1 -6 0 550.14 33.20
1 6 0 551.74 36.70
-2 -6 0 295.57 26.80
2 6 0 261.87 28.20
3 6 0 366.56 30.60
-3 -6 0 365.56 27.30
4 6 0 651.33 44.80
-4 -6 0 741.13 43.60
-5 -6 0 231.88 27.70
5 6 0 217.38 29.40
-6 -6 0 212.98 27.60
6 6 0 193.28 30.10
-7 -6 0 91.69 22.70
0 -7 0 5.70 6.10
0 7 0 -5.90 6.80
-1 -7 0 -0.50 6.30
1 7 0 -16.60 4.60
1 -7 0 1.80 6.20
-2 -7 0 1.30 6.70
2 7 0 -6.80 8.70
3 7 0 -4.50 8.40
-3 -7 0 11.20 8.30
4 7 0 -10.30 7.80
-4 -7 0 13.40 9.70
5 7 0 -8.00 11.20
-5 -7 0 -2.70 8.50
-6 -7 0 0.90 10.30
6 7 0 19.30 16.40
-7 -7 0 37.00 18.10
0 -8 0 621.44 39.70
0 8 0 653.83 42.40
1 8 0 2.40 8.40
1 -8 0 -3.30 6.40
-1 -8 0 9.00 8.60
2 8 0 243.68 30.30
-2 -8 0 272.37 29.50
2 -8 0 278.87 27.00
-3 -8 0 1.80 9.60
3 8 0 -5.70 8.70
-4 -8 0 374.76 37.80
4 8 0 302.47 37.50
-5 -8 0 6.10 10.60
5 8 0 -3.80 11.00
6 8 0 130.29 28.40
-6 -8 0 190.78 30.90
0 -9 0 19.40 11.20
1 -9 0 0.70 8.90
-1 -9 0 13.50 11.30
1 9 0 16.30 12.60
2 -9 0 1.00 10.00
-2 -9 0 -0.10 8.00
2 9 0 -3.80 10.30
-3 -9 0 3.20 11.80
3 9 0 1.40 12.80
3 -9 0 6.20 9.40
4 9 0 13.80 13.50
-4 -9 0 10.60 11.10
5 9 0 -1.10 14.40
-5 -9 0 6.60 13.90
6 9 0 1.50 16.70
-6 -9 0 10.20 15.50
0 -10 0 63.69 16.20
-1 -10 0 350.86 38.20
1 10 0 501.85 40.80
1 -10 0 373.56 37.40
2 10 0 265.37 35.40
-2 -10 0 270.97 33.20
2 -10 0 232.98 28.10
3 10 0 233.68 34.80
-3 -10 0 268.07 34.70
3 -10 0 205.98 27.60
-4 -10 0 50.69 20.60
4 10 0 59.79 21.50
-5 -10 0 62.29 20.40
5 10 0 87.19 26.00
0 -11 0 4.40 12.90
1 -11 0 4.30 11.00
-1 -11 0 10.10 13.00
2 11 0 -2.30 12.40
2 -11 0 3.60 12.40
-2 -11 0 40.40 16.30
3 11 0 14.70 17.00
3 -11 0 8.70 15.10
-3 -11 0 -1.90 13.30
-4 -11 0 11.30 15.30
4 11 0 1.70 17.40
0 -12 0 -7.70 12.60
-1 -12 0 51.59 21.30
1 -12 0 89.59 21.90
-2 -12 0 -4.50 14.40
2 -12 0 -7.50 13.30
0 0 1 0.10 0.30
0 0 -1 0.10 0.20
0 0 -1 -0.20 0.20
0 0 1 0.10 0.40
-1 0 1 5306.97 200.88
-1 0 -1 5247.58 201.88
-2 0 -1 205.88 12.30
-2 0 1 224.48 11.90
-3 0 1 1825.12 75.09
-3 0 -1 1833.02 76.19
4 0 -1 240.18 12.70
4 0 1 250.17 12.40
-4 0 -1 308.57 18.60
-4 0 1 248.78 16.70
-5 0 -1 325.87 22.50
-5 0 1 360.76 22.50
-6 0 -1 26.80 9.70
-6 0 1 27.10 9.60
0 -1 -1 76.29 4.50
0 1 -1 70.09 5.10
1 1 -1 4071.39 176.88
-1 -1 -1 4531.35 177.28
1 1 1 4825.52 177.38
-1 -1 1 4756.02 176.88
-1 1 -1 4804.22 176.38
-2 -1 -1 293.77 16.30
-2 -1 -1 295.87 15.70
-2 1 1 316.47 14.50
-2 -1 -1 296.07 13.30
2 1 -1 292.97 15.10
-2 -1 1 274.27 15.50
2 1 1 283.77 15.10
-2 1 -1 266.97 15.10
-3 1 1 1639.34 68.99
3 1 -1 1711.83 69.19
-3 -1 -1 1688.13 71.79
-3 -1 1 1663.13 70.79
3 1 1 1725.43 69.19
-3 1 -1 1703.03 70.39
4 1 -1 189.98 13.00
-4 1 1 177.58 13.20
-4 -1 -1 206.08 18.20
-4 -1 1 164.28 16.00
4 1 1 162.98 12.50
-4 1 -1 187.18 16.50
-5 1 1 842.32 41.70
-5 -1 -1 873.81 44.70
-5 -1 1 863.81 43.80
-5 1 -1 890.41 43.40
-6 1 1 90.89 21.10
-6 -1 -1 97.49 15.20
-6 -1 1 77.69 14.00
-6 1 -1 90.49 14.30
-7 -1 -1 259.57 31.70
0 -2 -1 1463.35 59.09
0 2 1 1553.94 60.79
0 2 -1 1361.46 60.29
-1 -2 -1 100.99 9.60
1 2 -1 87.89 9.50
-1 -2 1 110.69 9.70
1 2 1 116.79 9.40
2 2 -1 -1.80 2.70
-2 -2 -1 -1.00 2.40
-2 2 -1 6.90 3.00
2 2 1 4.40 3.20
-2 -2 1 5.10 3.10
-3 -2 -1 213.18 18.50
-3 -2 -1 209.68 11.80
-3 2 1 195.48 12.50
3 2 -1 214.58 15.20
-3 -2 1 186.28 14.50
3 2 1 215.78 15.00
-3 2 -1 198.28 13.30
-4 -2 -1 748.13 36.60
4 2 -1 632.14 34.10
-4 2 1 664.43 32.10
-4 -2 1 669.13 35.00
4 2 1 637.14 34.10
-4 2 -1 680.33 33.50
-5 2 1 203.28 17.70
-5 -2 -1 207.48 21.10
5 2 -1 214.58 20.10
-5 2 -1 248.18 17.60
-5 -2 1 149.88 18.40
5 2 1 192.48 19.10
-6 -2 -1 48.70 12.60
-6 -2 1 10.40 8.30
-6 2 -1 23.80 9.70
-7 -2 -1 95.99 18.80
0 -3 -1 1722.23 72.19
0 3 1 1660.23 73.79
0 3 -1 1875.81 74.69
1 3 -1 682.53 36.30
-1 -3 -1 725.73 35.10
-1 -3 1 758.42 35.10
-1 3 -1 790.02 34.30
1 3 1 747.03 36.80
2 3 -1 652.93 35.40
-2 -3 -1 641.54 33.80
-2 -3 1 695.93 34.10
2 3 1 758.12 36.60
3 3 -1 3.30 5.60
-3 -3 -1 19.80 6.30
-3 -3 1 10.80 5.40
3 3 1 6.40 5.70
-4 -3 -1 965.40 42.40
-4 -3 -1 884.11 48.00
4 3 -1 993.60 49.70
-4 3 -1 997.90 45.60
4 3 1 1051.79 49.90
-4 -3 1 931.21 48.00
-5 -3 -1 93.69 16.00
-5 3 1 108.09 13.30
5 3 -1 144.69 18.60
-5 -3 1 120.09 16.70
5 3 1 122.89 16.90
-5 3 -1 171.58 16.60
-6 -3 -1 397.16 35.50
-6 -3 1 424.36 31.00
-7 -3 -1 41.30 15.30
-7 -3 1 19.90 13.40
0 -4 -1 515.05 25.40
0 4 -1 398.76 26.00
0 4 1 436.26 26.20
-1 -4 -1 90.39 11.40
1 4 -1 95.19 13.90
-1 -4 1 66.79 10.00
-1 4 -1 90.79 11.20
1 4 1 114.19 14.80
-2 -4 -1 671.83 37.00
2 4 -1 776.62 40.60
2 4 1 791.92 40.70
-2 -4 1 680.83 37.00
-3 -4 -1 26.60 7.60
3 4 -1 7.00 7.00
-3 -4 1 25.50 7.60
3 4 1 12.10 7.30
4 4 -1 540.95 34.30
-4 -4 -1 495.55 32.20
4 4 1 553.44 34.50
-4 -4 1 547.65 32.50
-5 -4 -1 58.69 13.10
5 4 -1 43.20 13.30
5 4 1 67.89 15.10
-5 -4 1 96.69 16.20
-6 -4 -1 145.89 22.30
-6 -4 1 149.99 22.30
-7 -4 -1 36.30 16.30
-7 -4 1 -7.50 12.50
0 -5 -1 614.74 32.60
0 5 1 573.24 34.60
0 5 -1 569.34 34.80
0 -5 1 629.74 32.80
-1 -5 -1 669.93 36.00
1 5 -1 608.14 37.80
-1 5 -1 699.43 36.00
-1 -5 1 689.43 36.30
2 5 -1 863.41 51.99
-2 -5 -1 1048.20 50.99
-2 -5 1 1092.89 51.49
2 5 1 1077.09 54.49
-3 -5 -1 134.09 17.00
3 5 -1 139.89 19.70
-3 -5 1 137.69 17.10
3 5 1 108.59 17.20
4 5 -1 355.66 28.90
-4 -5 -1 358.46 26.70
-4 -5 1 377.16 32.20
4 5 1 335.97 28.00
-5 -5 -1 161.08 22.30
5 5 -1 171.68 24.30
5 5 1 124.19 20.90
-5 -5 1 220.48 25.00
6 5 -1 219.68 31.40
-6 -5 -1 223.28 29.10
-6 -5 1 258.07 29.60
6 5 1 270.77 38.60
-7 -5 -1 26.10 14.20
-7 -5 1 6.20 13.20
0 6 1 70.09 13.60
0 -6 1 86.99 13.50
0 -6 -1 88.79 13.20
0 6 -1 112.99 17.70
1 6 -1 368.36 28.20
-1 -6 -1 385.06 26.00
-1 -6 1 377.36 25.60
1 -6 -1 315.27 22.90
-1 6 -1 354.06 24.40
1 6 1 359.66 28.00
2 6 -1 179.48 23.50
-2 -6 -1 213.18 22.40
2 6 1 194.68 24.20
-2 -6 1 252.27 25.30
-3 -6 -1 259.07 26.30
3 6 -1 266.07 29.30
-3 -6 1 307.37 28.50
3 6 1 296.87 31.10
4 6 -1 105.29 19.50
-4 -6 -1 84.99 15.70
-4 -6 1 99.89 17.30
4 6 1 120.89 21.20
5 6 -1 174.98 26.90
-5 -6 -1 136.69 22.00
-5 -6 1 194.08 25.40
5 6 1 166.68 26.20
6 6 -1 22.40 15.30
-6 -6 -1 21.90 14.00
6 6 1 28.50 15.30
-6 -6 1 35.30 15.50
-7 -6 -1 83.79 21.60
-7 -6 1 32.80 15.70
0 7 -1 5.90 8.50
0 7 1 11.30 8.50
0 -7 1 15.80 7.50
0 -7 -1 6.70 6.40
-1 -7 -1 398.56 29.00
1 7 -1 388.76 37.50
1 -7 1 416.36 28.70
1 7 1 396.06 32.00
-1 -7 1 439.76 30.00
1 -7 -1 423.36 28.30
2 7 -1 201.28 26.70
-2 -7 -1 265.17 27.00
-2 -7 1 209.88 24.50
2 7 1 282.97 31.50
-3 -7 -1 366.46 33.60
3 7 -1 350.06 36.10
3 7 1 377.66 37.40
-3 -7 1 381.56 34.30
4 7 -1 19.00 12.40
-4 -7 -1 17.50 10.10
-4 -7 1 23.20 10.90
4 7 1 21.30 11.10
5 7 -1 256.37 33.30
-5 -7 -1 295.07 33.50
5 7 1 238.58 32.50
-5 -7 1 274.47 31.30
-6 -7 -1 31.70 15.70
6 7 -1 33.10 17.70
6 7 1 24.60 16.50
-6 -7 1 19.10 15.90
-7 -7 -1 147.89 27.10
-7 -7 1 127.59 26.10
0 8 -1 33.80 11.80
0 -8 1 37.70 11.60
0 -8 -1 24.20 10.00
1 8 -1 171.68 25.00
-1 -8 -1 135.69 21.20
1 -8 1 149.79 20.00
1 8 1 111.19 20.30
1 -8 -1 136.99 18.50
-1 -8 1 140.09 20.50
-2 -8 -1 96.29 18.20
2 8 -1 119.69 22.40
2 -8 -1 107.19 17.10
-2 -8 1 76.69 16.40
2 8 1 162.08 25.00
3 8 -1 117.79 24.10
-3 -8 -1 71.69 17.00
3 8 1 88.69 20.50
-3 -8 1 84.79 17.30
-4 -8 -1 30.60 14.20
4 8 -1 41.20 15.50
4 8 1 23.50 14.50
-4 -8 1 52.09 16.10
-5 -8 -1 82.69 19.50
5 8 -1 58.49 19.10
-5 -8 1 62.99 17.90
5 8 1 70.29 20.40
6 8 -1 -4.10 14.10
-6 -8 -1 -3.40 12.00
-6 -8 1 7.70 14.90
6 8 1 18.20 16.60
0 -9 -1 229.98 27.80
0 9 -1 232.48 29.40
0 -9 1 250.17 27.90
1 -9 1 338.87 32.80
-1 -9 -1 364.56 35.30
1 9 -1 360.06 38.50
-1 -9 1 300.17 32.60
1 9 1 426.06 41.60
1 -9 -1 339.37 32.50
2 9 -1 162.98 27.90
-2 -9 -1 107.19 21.00
2 -9 1 123.59 19.60
2 -9 -1 146.09 20.10
-2 -9 1 117.69 21.50
2 9 1 105.39 22.50
3 9 -1 111.69 25.30
-3 -9 -1 132.39 23.10
3 9 1 189.18 30.50
-3 -9 1 112.09 22.30
3 -9 -1 175.28 22.30
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4 9 -1 71.19 20.40
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0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 80773
_shelx_res_file
;
TITL mo_21km_fm2_0m_a.res in P2(1)2(1)2(1)
shelx.res
created by SHELXL-2019/3 at 21:48:51 on 15-Jul-2024
CELL 0.71073 6.5669 9.4144 27.5702 90.000 90.000 90.000
ZERR 4.00 0.0018 0.0031 0.0086 0.000 0.000 0.000
LATT -1
SYMM 1/2 + X, 1/2 - Y, - Z
SYMM - X, 1/2 + Y, 1/2 - Z
SYMM 1/2 - X, - Y, 1/2 + Z
SFAC C H N O CL RU
UNIT 72 80 4 8 4 4
MERG 2
OMIT -4.00 180.00
OMIT 0 0 2
FREE Ru1 C13
FREE Ru1 C14
FREE Ru1 C15
FREE Ru1 C16
FREE Ru1 C17
FREE Ru1 C18
HTAB C8 O2
EQIV $1 1+x, y, z
HTAB C17 Cl1_$1
HTAB C18 O1_$1
FMAP 2
PLAN 20
SIZE 0.150 0.180 0.470
ACTA
BOND $H
CONF
L.S. 4
TEMP 20.00
WGHT 0.026400
FVAR 0.43507
C1 1 0.258947 1.285445 0.818759 11.00000 0.04435 0.05742 =
0.04047 0.00084 0.01210 -0.01487
AFIX 23
H1A 2 0.379457 1.320678 0.835165 11.00000 -1.20000
H1B 2 0.267789 1.309492 0.784613 11.00000 -1.20000
AFIX 0
C2 1 0.237474 1.126071 0.825562 11.00000 0.02720 0.05445 =
0.02709 -0.00024 0.00816 0.00062
AFIX 13
H2 2 0.364617 1.086811 0.838471 11.00000 -1.20000
AFIX 0
C3 1 0.176148 1.045425 0.779114 11.00000 0.04038 0.04659 =
0.03568 -0.00281 0.00962 0.00642
AFIX 13
H3 2 0.137753 0.948622 0.788452 11.00000 -1.20000
AFIX 0
C4 1 -0.004789 1.112249 0.753139 11.00000 0.05232 0.06094 =
0.03926 -0.00065 -0.01255 -0.00548
AFIX 137
H4A 2 0.030043 1.206761 0.743036 11.00000 -1.50000
H4B 2 -0.119213 1.115928 0.774774 11.00000 -1.50000
H4C 2 -0.039225 1.056171 0.725238 11.00000 -1.50000
AFIX 0
C5 1 0.362908 1.035543 0.745445 11.00000 0.06053 0.10596 =
0.04376 -0.00402 0.01165 0.03038
AFIX 137
H5A 2 0.333602 0.971968 0.719131 11.00000 -1.50000
H5B 2 0.477509 1.000471 0.763443 11.00000 -1.50000
H5C 2 0.393965 1.128034 0.732786 11.00000 -1.50000
AFIX 0
C6 1 -0.008919 1.240260 0.866390 11.00000 0.04117 0.02778 =
0.02480 -0.00113 -0.00055 -0.01037
C7 1 -0.187389 1.278628 0.894962 11.00000 0.02705 0.03736 =
0.03047 -0.01204 0.00034 -0.00025
C8 1 -0.272079 1.415261 0.888452 11.00000 0.04481 0.03794 =
0.03551 -0.00423 -0.00810 0.00269
AFIX 43
H8 2 -0.212165 1.477639 0.866531 11.00000 -1.20000
AFIX 0
C9 1 -0.440018 1.457319 0.913717 11.00000 0.05393 0.04751 =
0.05780 -0.02087 -0.01545 0.01664
AFIX 43
H9 2 -0.498466 1.545825 0.908180 11.00000 -1.20000
AFIX 0
C10 1 -0.521886 1.365458 0.947831 11.00000 0.04550 0.06603 =
0.05509 -0.02623 0.00750 0.01081
AFIX 43
H10 2 -0.632514 1.395362 0.966250 11.00000 -1.20000
AFIX 0
C11 1 -0.445589 1.233253 0.955179 11.00000 0.04260 0.04869 =
0.05081 -0.01659 0.01395 0.00153
AFIX 43
H11 2 -0.506447 1.174317 0.978042 11.00000 -1.20000
AFIX 0
C12 1 -0.275461 1.183263 0.928789 11.00000 0.02855 0.03843 =
0.02860 -0.01347 0.00301 -0.00136
C13 1 0.204393 0.912805 0.964074 11.00000 0.03998 0.04708 =
0.04016 0.00833 -0.01375 -0.00224
AFIX 43
H13 2 0.238607 0.979015 0.987744 11.00000 -1.20000
AFIX 0
C14 1 0.035025 0.823399 0.970548 11.00000 0.05032 0.04095 =
0.03496 0.01153 0.00729 -0.00349
AFIX 43
H14 2 -0.041486 0.830265 0.998837 11.00000 -1.20000
AFIX 0
C15 1 -0.020043 0.724531 0.935190 11.00000 0.04582 0.03517 =
0.05586 0.01254 0.00837 -0.00974
AFIX 43
H15 2 -0.130235 0.664262 0.940233 11.00000 -1.20000
AFIX 0
C16 1 0.093252 0.716730 0.891562 11.00000 0.05185 0.03451 =
0.05583 -0.00345 0.00078 0.00066
AFIX 43
H16 2 0.052812 0.654450 0.867215 11.00000 -1.20000
AFIX 0
C17 1 0.266723 0.802520 0.884728 11.00000 0.02910 0.04472 =
0.05921 0.00110 0.00859 0.00788
AFIX 43
H17 2 0.343741 0.794385 0.856557 11.00000 -1.20000
AFIX 0
C18 1 0.322878 0.901345 0.921153 11.00000 0.02681 0.04396 =
0.05940 0.00993 -0.00445 0.00127
AFIX 43
H18 2 0.437009 0.958522 0.916953 11.00000 -1.20000
AFIX 0
N1 3 0.074692 1.117522 0.863120 11.00000 0.01860 0.04708 =
0.02762 0.00140 0.00454 -0.00848
O1 4 -0.213404 1.055757 0.937578 11.00000 0.03925 0.03657 =
0.03855 -0.00223 0.01717 0.00090
O2 4 0.075592 1.344362 0.840217 11.00000 0.04862 0.04252 =
0.04574 0.00755 0.01154 -0.00652
CL1 5 -0.259422 0.895250 0.841982 11.00000 0.02760 0.07717 =
0.04745 -0.01059 -0.00330 -0.00963
RU1 6 0.002240 0.934800 0.902167 11.00000 0.02372 0.03249 =
0.02953 -0.00082 0.00339 -0.00197
HKLF 4
REM mo_21km_fm2_0m_a.res in P2(1)2(1)2(1)
REM wR2 = 0.0888, GooF = S = 0.975, Restrained GooF = 0.975 for all data
REM R1 = 0.0447 for 2937 Fo > 4sig(Fo) and 0.0712 for all 4074 data
REM 210 parameters refined using 0 restraints
END
WGHT 0.0264 0.0000
REM Highest difference peak 0.662, deepest hole -0.406, 1-sigma level 0.093
Q1 1 0.0003 1.0550 0.9018 11.00000 0.05 0.66
Q2 1 0.0024 0.9980 0.9327 11.00000 0.05 0.52
Q3 1 -0.0103 0.8020 0.9082 11.00000 0.05 0.47
Q4 1 0.0069 1.1373 0.8466 11.00000 0.05 0.41
Q5 1 0.0455 0.8580 0.8725 11.00000 0.05 0.40
Q6 1 -0.0087 0.9873 0.8456 11.00000 0.05 0.40
Q7 1 -0.2642 1.4357 0.9263 11.00000 0.05 0.37
Q8 1 0.0008 1.1307 0.8801 11.00000 0.05 0.37
Q9 1 -0.0556 0.8581 0.8730 11.00000 0.05 0.35
Q10 1 -0.4909 1.2785 0.9223 11.00000 0.05 0.35
Q11 1 0.0140 0.7992 0.9401 11.00000 0.05 0.34
Q12 1 -0.0991 1.0574 0.7760 11.00000 0.05 0.33
Q13 1 -0.3095 0.7640 0.8853 11.00000 0.05 0.33
Q14 1 -0.0059 0.8340 0.8291 11.00000 0.05 0.33
Q15 1 -0.0028 0.7396 0.9596 11.00000 0.05 0.33
Q16 1 0.2729 0.9572 0.8988 11.00000 0.05 0.32
Q17 1 0.1449 1.1182 0.9512 11.00000 0.05 0.32
Q18 1 0.2533 1.0567 0.7574 11.00000 0.05 0.32
Q19 1 0.0001 0.8740 1.0020 11.00000 0.05 0.32
Q20 1 0.0080 1.2839 0.8013 11.00000 0.05 0.32
;
_shelx_res_checksum 21980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
C C1 0.2589(12) 1.2854(9) 0.8188(3) 0.047(2) Uani d 1 . .
H H1A 0.379457 1.320678 0.835165 0.057 Uiso calc 1 . .
H H1B 0.267789 1.309492 0.784613 0.057 Uiso calc 1 . .
C C2 0.2375(11) 1.1261(8) 0.8256(2) 0.0362(17) Uani d 1 . .
H H2 0.364617 1.086811 0.838471 0.043 Uiso calc 1 . .
C C3 0.1761(10) 1.0454(9) 0.7791(2) 0.0409(19) Uani d 1 . .
H H3 0.137753 0.948622 0.788452 0.049 Uiso calc 1 . .
C C4 -0.0048(18) 1.1122(8) 0.7531(2) 0.0508(17) Uani d 1 . .
H H4A 0.030043 1.206761 0.743036 0.076 Uiso calc 1 . .
H H4B -0.119213 1.115928 0.774774 0.076 Uiso calc 1 . .
H H4C -0.039225 1.056171 0.725238 0.076 Uiso calc 1 . .
C C5 0.3629(12) 1.0355(12) 0.7454(3) 0.070(3) Uani d 1 . .
H H5A 0.333602 0.971968 0.719131 0.105 Uiso calc 1 . .
H H5B 0.477509 1.000471 0.763443 0.105 Uiso calc 1 . .
H H5C 0.393965 1.128034 0.732786 0.105 Uiso calc 1 . .
C C6 -0.0089(13) 1.2403(6) 0.86639(19) 0.0312(13) Uani d 1 . .
C C7 -0.1874(9) 1.2786(7) 0.8950(2) 0.0316(16) Uani d 1 . .
C C8 -0.2721(11) 1.4153(8) 0.8885(2) 0.0394(17) Uani d 1 . .
H H8 -0.212165 1.477639 0.866531 0.047 Uiso calc 1 . .
C C9 -0.4400(11) 1.4573(9) 0.9137(3) 0.053(2) Uani d 1 . .
H H9 -0.498466 1.545825 0.908180 0.064 Uiso calc 1 . .
C C10 -0.5219(15) 1.3655(9) 0.9478(3) 0.056(2) Uani d 1 . .
H H10 -0.632514 1.395362 0.966250 0.067 Uiso calc 1 . .
C C11 -0.4456(10) 1.2333(9) 0.9552(3) 0.047(2) Uani d 1 . .
H H11 -0.506447 1.174317 0.978042 0.057 Uiso calc 1 . .
C C12 -0.2755(10) 1.1833(8) 0.9288(2) 0.0319(16) Uani d 1 . .
C C13 0.2044(11) 0.9128(8) 0.9641(2) 0.0424(19) Uani d 1 . .
H H13 0.238607 0.979015 0.987744 0.051 Uiso calc 1 . .
C C14 0.0350(12) 0.8234(7) 0.9705(2) 0.042(2) Uani d 1 . .
H H14 -0.041486 0.830265 0.998837 0.050 Uiso calc 1 . .
C C15 -0.0200(14) 0.7245(7) 0.9352(2) 0.0456(18) Uani d 1 . .
H H15 -0.130235 0.664262 0.940233 0.055 Uiso calc 1 . .
C C16 0.0933(11) 0.7167(8) 0.8916(3) 0.047(2) Uani d 1 . .
H H16 0.052812 0.654450 0.867215 0.057 Uiso calc 1 . .
C C17 0.2667(11) 0.8025(8) 0.8847(3) 0.0443(19) Uani d 1 . .
H H17 0.343741 0.794385 0.856557 0.053 Uiso calc 1 . .
C C18 0.3229(10) 0.9013(8) 0.9212(3) 0.043(2) Uani d 1 . .
H H18 0.437009 0.958522 0.916953 0.052 Uiso calc 1 . .
N N1 0.0747(7) 1.1175(6) 0.86312(18) 0.0311(14) Uani d 1 . .
O O1 -0.2134(7) 1.0558(5) 0.93758(15) 0.0381(11) Uani d 1 . .
O O2 0.0756(7) 1.3444(5) 0.84022(17) 0.0456(14) Uani d 1 . .
Cl Cl1 -0.2594(3) 0.8953(2) 0.84198(6) 0.0507(5) Uani d 1 . .
Ru Ru1 0.00224(9) 0.93480(5) 0.90217(2) 0.02858(14) 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
C1 0.044(5) 0.057(5) 0.040(4) -0.015(4) 0.012(4) 0.001(4)
C2 0.027(4) 0.054(5) 0.027(3) 0.001(4) 0.008(3) 0.000(3)
C3 0.040(4) 0.047(5) 0.036(4) 0.006(4) 0.010(3) -0.003(4)
C4 0.052(4) 0.061(5) 0.039(3) -0.005(8) -0.013(4) -0.001(3)
C5 0.061(6) 0.106(9) 0.044(5) 0.030(6) 0.012(4) -0.004(5)
C6 0.041(4) 0.028(3) 0.025(3) -0.010(5) -0.001(4) -0.001(2)
C7 0.027(4) 0.037(4) 0.030(4) 0.000(3) 0.000(3) -0.012(3)
C8 0.045(4) 0.038(4) 0.036(4) 0.003(4) -0.008(3) -0.004(3)
C9 0.054(6) 0.048(5) 0.058(5) 0.017(4) -0.015(4) -0.021(4)
C10 0.045(5) 0.066(5) 0.055(4) 0.011(6) 0.008(5) -0.026(4)
C11 0.043(6) 0.049(5) 0.051(4) 0.002(4) 0.014(3) -0.017(4)
C12 0.029(4) 0.038(4) 0.029(3) -0.001(3) 0.003(3) -0.013(3)
C13 0.040(4) 0.047(5) 0.040(4) -0.002(4) -0.014(3) 0.008(4)
C14 0.050(6) 0.041(4) 0.035(3) -0.003(4) 0.007(4) 0.012(3)
C15 0.046(5) 0.035(4) 0.056(4) -0.010(5) 0.008(5) 0.013(3)
C16 0.052(5) 0.035(4) 0.056(5) 0.001(4) 0.001(4) -0.003(4)
C17 0.029(4) 0.045(5) 0.059(5) 0.008(4) 0.009(4) 0.001(4)
C18 0.027(4) 0.044(5) 0.059(5) 0.001(3) -0.004(3) 0.010(4)
N1 0.019(3) 0.047(4) 0.028(3) -0.008(3) 0.005(2) 0.001(3)
O1 0.039(3) 0.037(3) 0.039(2) 0.001(3) 0.017(2) -0.002(2)
O2 0.049(3) 0.043(3) 0.046(3) -0.007(2) 0.012(2) 0.008(2)
Cl1 0.0276(10) 0.0772(16) 0.0475(10) -0.0096(10) -0.0033(8) -0.0106(10)
Ru1 0.0237(2) 0.0325(2) 0.0295(2) -0.0020(4) 0.0034(3) -0.0008(2)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
O2 C1 C2 . . 104.5(6) ?
O2 C1 H1A . . 110.9 ?
C2 C1 H1A . . 110.9 ?
O2 C1 H1B . . 110.9 ?
C2 C1 H1B . . 110.9 ?
H1A C1 H1B . . 108.9 ?
N1 C2 C1 . . 101.9(6) ?
N1 C2 C3 . . 111.3(5) ?
C1 C2 C3 . . 114.1(6) ?
N1 C2 H2 . . 109.8 ?
C1 C2 H2 . . 109.8 ?
C3 C2 H2 . . 109.8 ?
C4 C3 C5 . . 111.3(6) ?
C4 C3 C2 . . 113.0(6) ?
C5 C3 C2 . . 108.8(6) ?
C4 C3 H3 . . 107.9 ?
C5 C3 H3 . . 107.9 ?
C2 C3 H3 . . 107.9 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N1 C6 O2 . . 116.4(7) ?
N1 C6 C7 . . 127.3(6) ?
O2 C6 C7 . . 116.3(6) ?
C8 C7 C12 . . 120.0(6) ?
C8 C7 C6 . . 118.3(6) ?
C12 C7 C6 . . 121.8(6) ?
C9 C8 C7 . . 121.2(7) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C8 C9 C10 . . 118.6(8) ?
C8 C9 H9 . . 120.7 ?
C10 C9 H9 . . 120.7 ?
C11 C10 C9 . . 122.0(8) ?
C11 C10 H10 . . 119.0 ?
C9 C10 H10 . . 119.0 ?
C10 C11 C12 . . 121.4(8) ?
C10 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
O1 C12 C11 . . 117.5(7) ?
O1 C12 C7 . . 125.7(6) ?
C11 C12 C7 . . 116.7(7) ?
C14 C13 C18 . . 119.6(7) ?
C14 C13 H13 . . 120.2 ?
C18 C13 H13 . . 120.2 ?
C15 C14 C13 . . 121.0(7) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C14 C15 C16 . . 119.5(7) ?
C14 C15 H15 . . 120.3 ?
C16 C15 H15 . . 120.3 ?
C17 C16 C15 . . 120.6(7) ?
C17 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C16 C17 C18 . . 119.5(7) ?
C16 C17 H17 . . 120.3 ?
C18 C17 H17 . . 120.3 ?
C17 C18 C13 . . 119.8(7) ?
C17 C18 H18 . . 120.1 ?
C13 C18 H18 . . 120.1 ?
C6 N1 C2 . . 107.9(6) ?
C6 N1 Ru1 . . 127.6(4) ?
C2 N1 Ru1 . . 124.5(5) ?
C12 O1 Ru1 . . 129.9(4) ?
C6 O2 C1 . . 106.5(6) ?
O1 Ru1 N1 . . 86.9(2) ?
O1 Ru1 Cl1 . . 85.52(14) ?
N1 Ru1 Cl1 . . 86.26(15) ?
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
C1 O2 . 1.452(8) ?
C1 C2 . 1.519(10) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 N1 . 1.490(7) ?
C2 C3 . 1.542(9) ?
C2 H2 . 0.9800 ?
C3 C4 . 1.523(12) ?
C3 C5 . 1.541(9) ?
C3 H3 . 0.9800 ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C6 N1 . 1.282(8) ?
C6 O2 . 1.338(7) ?
C6 C7 . 1.458(10) ?
C7 C8 . 1.413(9) ?
C7 C12 . 1.418(9) ?
C8 C9 . 1.363(9) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.386(11) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.357(11) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.414(9) ?
C11 H11 . 0.9300 ?
C12 O1 . 1.291(8) ?
C13 C14 . 1.406(9) ?
C13 C18 . 1.420(9) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.396(9) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.416(10) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.409(10) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.418(10) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
N1 Ru1 . 2.084(6) ?
O1 Ru1 . 2.063(5) ?
Cl1 Ru1 . 2.4176(19) ?
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
C8 H8 O2 . 0.93 2.38 2.725(9) 101.6 yes
C17 H17 Cl1 1_655 0.93 2.80 3.440(8) 126.7 yes
C18 H18 O1 1_655 0.93 2.54 3.405(8) 155.6 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
O2 C1 C2 N1 . . . . -16.4(7) yes
O2 C1 C2 C3 . . . . 103.6(6) yes
N1 C2 C3 C4 . . . . 65.7(8) ?
C1 C2 C3 C4 . . . . -48.8(9) ?
N1 C2 C3 C5 . . . . -170.2(6) ?
C1 C2 C3 C5 . . . . 75.2(8) ?
N1 C6 C7 C8 . . . . -171.5(7) ?
O2 C6 C7 C8 . . . . 7.7(9) ?
N1 C6 C7 C12 . . . . 8.9(11) ?
O2 C6 C7 C12 . . . . -172.0(6) ?
C12 C7 C8 C9 . . . . -0.9(10) ?
C6 C7 C8 C9 . . . . 179.4(6) yes
C7 C8 C9 C10 . . . . 2.9(11) ?
C8 C9 C10 C11 . . . . -3.0(13) ?
C9 C10 C11 C12 . . . . 1.1(13) ?
C10 C11 C12 O1 . . . . -179.3(7) yes
C10 C11 C12 C7 . . . . 0.9(10) ?
C8 C7 C12 O1 . . . . 179.3(6) yes
C6 C7 C12 O1 . . . . -1.1(10) ?
C8 C7 C12 C11 . . . . -1.0(9) ?
C6 C7 C12 C11 . . . . 178.7(6) ?
C18 C13 C14 C15 . . . . -0.7(11) ?
C13 C14 C15 C16 . . . . -1.7(11) ?
C14 C15 C16 C17 . . . . 3.3(11) ?
C15 C16 C17 C18 . . . . -2.5(11) ?
C16 C17 C18 C13 . . . . 0.1(11) ?
C14 C13 C18 C17 . . . . 1.5(11) ?
O2 C6 N1 C2 . . . . -5.5(8) ?
C7 C6 N1 C2 . . . . 173.7(6) ?
O2 C6 N1 Ru1 . . . . 174.7(4) yes
C7 C6 N1 Ru1 . . . . -6.2(10) ?
C1 C2 N1 C6 . . . . 13.7(7) ?
C3 C2 N1 C6 . . . . -108.3(7) ?
C1 C2 N1 Ru1 . . . . -166.5(4) ?
C3 C2 N1 Ru1 . . . . 71.5(7) yes
C11 C12 O1 Ru1 . . . . 171.7(4) ?
C7 C12 O1 Ru1 . . . . -8.6(10) ?
N1 C6 O2 C1 . . . . -5.9(8) ?
C7 C6 O2 C1 . . . . 174.8(6) yes
C2 C1 O2 C6 . . . . 14.2(7) ?