#------------------------------------------------------------------------------
#$Date: 2022-08-25 01:48:29 +0300 (Thu, 25 Aug 2022) $
#$Revision: 277394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711056.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_7711056
loop_
_publ_author_name
'Georgakopoulou, Christina'
'Thomos, Dimitrios'
'Tsolis, Theodoros'
'Ypsilantis, Konstantinos'
'Plakatouras, John C.'
'Kordias, Dimitris'
'Magklara, Angeliki'
'Kouderis, Constantine'
'Kalampounias, Angelos G.'
'Garoufis, Achilleas'
_publ_section_title
;
 Synthesis, characterization, interactions with the DNA duplex dodecamer
 d(5΄-CGCGAATTCGCG-3΄)2 and cytotoxicity of binuclear
 η6-arene-Ru(II) complexes.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02304K
_journal_year                    2022
_chemical_formula_sum            'C27 H26 F12 N3 P2 Ru'
_chemical_formula_weight         783.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_equiv_pos_as_xyz       'x, y, z'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-16 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.147(2)
_cell_angle_beta                 97.737(2)
_cell_angle_gamma                96.195(2)
_cell_formula_units_Z            4
_cell_length_a                   13.1201(5)
_cell_length_b                   13.8478(5)
_cell_length_c                   19.2251(7)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.8176
_cell_measurement_theta_min      2.4757
_cell_volume                     3436.1(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest ECO with PHOTON II detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1329
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            193431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.539
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.745200
_exptl_absorpt_correction_T_min  0.643200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         12090
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.143
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7613
_reflns_number_total             12090
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02304k2.cif
_cod_data_source_block           ag05_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7711056
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.09900(3) 0.75058(3) 0.12245(2) 0.05638(15) Uani 1 1 d . . . . .
Ru1 Ru 0.30914(4) 0.71182(3) 0.70977(2) 0.06633(16) Uani 1 1 d . . . . .
C1A C 0.1559(6) 0.6250(6) 0.7094(4) 0.105(2) Uani 1 1 d . U . . .
C2A C 0.2346(7) 0.5635(5) 0.7090(4) 0.101(2) Uani 1 1 d . U . . .
H2A H 0.233620 0.521079 0.666865 0.122 Uiso 1 1 calc R U . . .
C3A C 0.3189(7) 0.5706(5) 0.7578(4) 0.098(2) Uani 1 1 d . U . . .
H3A H 0.376140 0.533322 0.750140 0.118 Uiso 1 1 calc R U . . .
C4A C 0.3346(6) 0.6445(6) 0.8128(4) 0.1001(19) Uani 1 1 d . U . . .
C5A C 0.2569(7) 0.7070(5) 0.8132(4) 0.102(2) Uani 1 1 d . U . . .
H5A H 0.270955 0.765853 0.844444 0.123 Uiso 1 1 calc R U . . .
C6A C 0.1694(6) 0.6979(6) 0.7616(5) 0.104(2) Uani 1 1 d . U . . .
H6A H 0.123874 0.749658 0.758207 0.125 Uiso 1 1 calc R U . . .
C7A C 0.0577(7) 0.6086(8) 0.6501(6) 0.176(4) Uani 1 1 d . U . . .
H7A1 H 0.041787 0.670198 0.632903 0.263 Uiso 1 1 calc R U . . .
H7A2 H -0.000520 0.577846 0.669488 0.263 Uiso 1 1 calc R U . . .
H7A3 H 0.072513 0.567804 0.612079 0.263 Uiso 1 1 calc R U . . .
C8A C 0.4333(9) 0.6513(7) 0.8669(5) 0.140(3) Uani 1 1 d . U . . .
H8A1 H 0.492756 0.645560 0.841754 0.168 Uiso 1 1 calc R U . . .
C9A C 0.4237(11) 0.5656(8) 0.9160(6) 0.226(7) Uani 1 1 d . U . . .
H9A1 H 0.407115 0.505455 0.888245 0.339 Uiso 1 1 calc R U . . .
H9A2 H 0.369881 0.573793 0.944229 0.339 Uiso 1 1 calc R U . . .
H9A3 H 0.488194 0.564330 0.946042 0.339 Uiso 1 1 calc R U . . .
C10A C 0.4505(11) 0.7392(8) 0.9076(7) 0.219(6) Uani 1 1 d . U . . .
H1A1 H 0.469911 0.791414 0.878794 0.329 Uiso 1 1 calc R U . . .
H1A2 H 0.505170 0.735410 0.945611 0.329 Uiso 1 1 calc R U . . .
H1A3 H 0.388357 0.750887 0.926100 0.329 Uiso 1 1 calc R U . . .
N1B N 0.3365(4) 0.8639(3) 0.7119(2) 0.0688(11) Uani 1 1 d . U . . .
N2B N 0.4642(4) 0.7334(3) 0.6950(2) 0.0727(12) Uani 1 1 d . U . . .
C1B C 0.2691(5) 0.9284(5) 0.7207(3) 0.0829(16) Uani 1 1 d . U . . .
H1B H 0.203079 0.905693 0.729648 0.099 Uiso 1 1 calc R U . . .
C2B C 0.2950(6) 1.0278(5) 0.7169(4) 0.098(2) Uani 1 1 d . U . . .
H2B H 0.246127 1.070324 0.722281 0.118 Uiso 1 1 calc R U . . .
C3B C 0.3914(7) 1.0629(5) 0.7053(4) 0.110(2) Uani 1 1 d . U . . .
H3B H 0.408766 1.129339 0.702244 0.132 Uiso 1 1 calc R U . . .
C4B C 0.4638(6) 0.9985(5) 0.6980(4) 0.0966(19) Uani 1 1 d . U . . .
C5B C 0.5676(7) 1.0281(6) 0.6877(6) 0.134(3) Uani 1 1 d . U . . .
H5B H 0.590464 1.093957 0.686863 0.161 Uiso 1 1 calc R U . . .
C6B C 0.6332(6) 0.9612(6) 0.6791(6) 0.143(3) Uani 1 1 d . U . . .
H6B H 0.700699 0.981764 0.671991 0.171 Uiso 1 1 calc R U . . .
C7B C 0.6007(5) 0.8590(5) 0.6808(5) 0.110(2) Uani 1 1 d . U . . .
C8B C 0.6635(6) 0.7832(7) 0.6722(6) 0.131(3) Uani 1 1 d . U . . .
H8B H 0.731621 0.798964 0.664425 0.158 Uiso 1 1 calc R U . . .
C9B C 0.6269(6) 0.6898(6) 0.6750(5) 0.123(3) Uani 1 1 d . U . . .
H9B H 0.668806 0.640965 0.668877 0.147 Uiso 1 1 calc R U . . .
C10B C 0.5287(5) 0.6674(5) 0.6867(4) 0.0883(18) Uani 1 1 d . U . . .
H10B H 0.504424 0.602114 0.689086 0.106 Uiso 1 1 calc R U . . .
C11B C 0.5018(5) 0.8286(4) 0.6917(3) 0.0780(15) Uani 1 1 d . U . . .
C12B C 0.4323(5) 0.8988(4) 0.6999(3) 0.0745(14) Uani 1 1 d . U . . .
C1C C 0.0584(5) 0.6753(4) 0.0160(3) 0.0784(16) Uani 1 1 d . . . . .
C2C C 0.0057(5) 0.7576(5) 0.0187(3) 0.0800(17) Uani 1 1 d . . . . .
H2C H 0.022537 0.811646 -0.010764 0.096 Uiso 1 1 calc R U . . .
C3C C -0.0587(5) 0.7706(5) 0.0711(3) 0.0833(17) Uani 1 1 d . . . . .
H3C H -0.083398 0.834351 0.076972 0.100 Uiso 1 1 calc R U . . .
C4C C -0.0700(4) 0.7046(5) 0.1231(4) 0.0848(18) Uani 1 1 d . . . . .
C5C C -0.0129(5) 0.6219(5) 0.1217(4) 0.0861(18) Uani 1 1 d . . . . .
H5C H -0.008398 0.580128 0.161783 0.103 Uiso 1 1 calc R U . . .
C6C C 0.0459(5) 0.6079(4) 0.0685(4) 0.0865(18) Uani 1 1 d . . . . .
H6C H 0.092967 0.557456 0.073611 0.104 Uiso 1 1 calc R U . . .
C7C C 0.1294(6) 0.6618(6) -0.0388(4) 0.119(3) Uani 1 1 d . . . . .
H7C1 H 0.090062 0.629055 -0.080355 0.178 Uiso 1 1 calc R U . . .
H7C2 H 0.182715 0.623498 -0.020510 0.178 Uiso 1 1 calc R U . . .
H7C3 H 0.160282 0.724169 -0.050146 0.178 Uiso 1 1 calc R U . . .
C8C C -0.1414(7) 0.7243(9) 0.1791(6) 0.155(4) Uani 1 1 d . . . . .
H8C1 H -0.137943 0.794541 0.189223 0.185 Uiso 1 1 calc R U . . .
C9C C -0.1183(8) 0.6758(9) 0.2449(6) 0.187(5) Uani 1 1 d . . . . .
H9C1 H -0.156804 0.700356 0.279396 0.280 Uiso 1 1 calc R U . . .
H9C2 H -0.045547 0.688231 0.261670 0.280 Uiso 1 1 calc R U . . .
H9C3 H -0.137336 0.606979 0.236752 0.280 Uiso 1 1 calc R U . . .
C10C C -0.2526(7) 0.6846(12) 0.1415(7) 0.252(8) Uani 1 1 d . . . . .
H1C1 H -0.264373 0.711747 0.096314 0.378 Uiso 1 1 calc R U . . .
H1C2 H -0.303351 0.702847 0.169642 0.378 Uiso 1 1 calc R U . . .
H1C3 H -0.258133 0.615012 0.135704 0.378 Uiso 1 1 calc R U . . .
N1D N 0.2584(4) 0.7569(4) 0.1184(2) 0.0732(13) Uani 1 1 d . . . . .
N2D N 0.1449(4) 0.8997(3) 0.1342(2) 0.0647(11) Uani 1 1 d . . . . .
C1D C 0.3130(6) 0.6829(6) 0.1123(3) 0.108(3) Uani 1 1 d . . . . .
H1D H 0.281437 0.619198 0.110675 0.130 Uiso 1 1 calc R U . . .
C2D C 0.4222(8) 0.7025(10) 0.1084(6) 0.149(5) Uani 1 1 d . . . . .
H2D H 0.462024 0.651519 0.104176 0.179 Uiso 1 1 calc R U . . .
C3D C 0.4669(9) 0.7970(14) 0.1109(7) 0.183(7) Uani 1 1 d . . . . .
H3D H 0.536756 0.808760 0.106431 0.220 Uiso 1 1 calc R U . . .
C4D C 0.4121(6) 0.8756(10) 0.1198(5) 0.136(4) Uani 1 1 d . . . . .
C5D C 0.4502(7) 0.9798(11) 0.1216(6) 0.162(5) Uani 1 1 d . . . . .
H5D H 0.519035 0.999333 0.117400 0.194 Uiso 1 1 calc R U . . .
C6D C 0.3868(12) 1.0444(10) 0.1292(8) 0.189(6) Uani 1 1 d . . . . .
H6D H 0.414079 1.109450 0.130795 0.227 Uiso 1 1 calc R U . . .
C7D C 0.2868(7) 1.0260(7) 0.1350(5) 0.118(3) Uani 1 1 d . . . . .
C8D C 0.2202(10) 1.0949(7) 0.1416(5) 0.141(4) Uani 1 1 d . . . . .
H8D H 0.244220 1.160648 0.142029 0.169 Uiso 1 1 calc R U . . .
C9D C 0.1220(9) 1.0680(5) 0.1473(4) 0.123(3) Uani 1 1 d . . . . .
H9D H 0.078042 1.114656 0.154486 0.148 Uiso 1 1 calc R U . . .
C10D C 0.0846(6) 0.9702(4) 0.1427(3) 0.0884(18) Uani 1 1 d . . . . .
H10D H 0.014900 0.952833 0.145563 0.106 Uiso 1 1 calc R U . . .
C11D C 0.2461(5) 0.9265(5) 0.1310(3) 0.0806(17) Uani 1 1 d . . . . .
C12D C 0.3069(5) 0.8514(6) 0.1231(3) 0.0848(19) Uani 1 1 d . . . . .
N1E N 0.2802(3) 0.7215(3) 0.6003(2) 0.0686(12) Uani 1 1 d . . . . .
N2E N 0.1441(3) 0.7453(3) 0.2319(2) 0.0642(11) Uani 1 1 d . . . . .
C1E C 0.2120(5) 0.7788(4) 0.5722(3) 0.0776(17) Uani 1 1 d . . . . .
H1E H 0.181438 0.816938 0.602465 0.093 Uiso 1 1 calc R U . . .
C2E C 0.1842(5) 0.7847(5) 0.5011(3) 0.0801(17) Uani 1 1 d . . . . .
H2E H 0.137103 0.826957 0.484532 0.096 Uiso 1 1 calc R U . . .
C3E C 0.2264(4) 0.7278(4) 0.4541(3) 0.0665(14) Uani 1 1 d . . . . .
C4E C 0.2969(5) 0.6685(5) 0.4827(3) 0.089(2) Uani 1 1 d . . . . .
H4E H 0.328293 0.629410 0.453532 0.106 Uiso 1 1 calc R U . . .
C5E C 0.3211(5) 0.6671(5) 0.5546(3) 0.0825(17) Uani 1 1 d . . . . .
H5E H 0.368668 0.625973 0.572448 0.099 Uiso 1 1 calc R U . . .
C6E C 0.1335(5) 0.8188(4) 0.2783(3) 0.0792(17) Uani 1 1 d . . . . .
H6E H 0.107172 0.874307 0.261137 0.095 Uiso 1 1 calc R U . . .
C7E C 0.1600(5) 0.8140(4) 0.3490(3) 0.0795(17) Uani 1 1 d . . . . .
H7E H 0.152070 0.866279 0.378790 0.095 Uiso 1 1 calc R U . . .
C8E C 0.1985(4) 0.7330(4) 0.3768(3) 0.0667(14) Uani 1 1 d . . . . .
C9E C 0.2109(5) 0.6602(4) 0.3298(3) 0.0828(18) Uani 1 1 d . . . . .
H9E H 0.238701 0.604910 0.346044 0.099 Uiso 1 1 calc R U . . .
C10E C 0.1836(5) 0.6673(4) 0.2599(3) 0.0811(17) Uani 1 1 d . . . . .
H10E H 0.192449 0.615821 0.229652 0.097 Uiso 1 1 calc R U . . .
P1A_1 P -0.2540(9) 0.6130(4) -0.1024(5) 0.221(6) Uani 0.587(7) 1 d . . P A 1
F1A_1 F -0.1833(14) 0.5734(8) -0.0524(9) 0.322(12) Uani 0.587(7) 1 d . . P A 1
F2A_1 F -0.2863(19) 0.6926(12) -0.0482(11) 0.354(13) Uani 0.587(7) 1 d . . P A 1
F3A_1 F -0.3560(17) 0.5438(12) -0.0918(12) 0.309(10) Uani 0.587(7) 1 d . . P A 1
P1B_1 P -0.1691(7) 0.6212(4) -0.1727(5) 0.149(4) Uani 0.413(7) 1 d . . P A 2
F1B_1 F -0.0677(11) 0.5668(9) -0.1794(10) 0.191(8) Uani 0.413(7) 1 d . . P A 2
F2B_1 F -0.1454(16) 0.6845(13) -0.2264(12) 0.238(10) Uani 0.413(7) 1 d . . P A 2
F3B_1 F -0.219(3) 0.5602(17) -0.235(2) 0.46(3) Uani 0.413(7) 1 d . . P A 2
F4_1 F -0.2986(10) 0.6657(5) -0.1648(5) 0.302(6) Uani 1 1 d . . . . .
F5_1 F -0.2230(11) 0.5323(6) -0.1547(7) 0.282(5) Uani 1 1 d . . . . .
F6_1 F -0.1384(11) 0.6896(7) -0.1130(6) 0.340(8) Uani 1 1 d . . . . .
P12 P 0.21626(15) 0.96977(14) 0.92027(9) 0.0874(5) Uani 1 1 d . . . . .
F12 F 0.3017(3) 0.9416(3) 0.8745(2) 0.1131(13) Uani 1 1 d . . . . .
F22 F 0.1390(3) 0.8856(4) 0.8766(3) 0.1298(15) Uani 1 1 d . . . . .
F32 F 0.1770(4) 1.0407(4) 0.8629(2) 0.1398(18) Uani 1 1 d . . . . .
F42 F 0.2912(5) 1.0506(4) 0.9610(3) 0.163(2) Uani 1 1 d . . . . .
F52 F 0.2475(4) 0.8939(4) 0.9742(2) 0.1352(16) Uani 1 1 d . . . . .
F62 F 0.1277(4) 0.9935(4) 0.9626(3) 0.1489(19) Uani 1 1 d . . . . .
P13 P 0.4719(2) 0.36228(17) 0.6656(2) 0.1475(12) Uani 1 1 d . . . . .
F13 F 0.3982(5) 0.4410(4) 0.6374(4) 0.170(2) Uani 1 1 d . . . . .
F23 F 0.3793(6) 0.2955(5) 0.6770(7) 0.307(6) Uani 1 1 d . . . . .
F33 F 0.4578(9) 0.3165(8) 0.5900(6) 0.302(5) Uani 1 1 d . . . . .
F43 F 0.5640(5) 0.4290(5) 0.6461(6) 0.236(4) Uani 1 1 d . . . . .
F53 F 0.4847(9) 0.4155(7) 0.7387(4) 0.283(6) Uani 1 1 d . . . . .
F63 F 0.5443(6) 0.2851(4) 0.6918(7) 0.261(5) Uani 1 1 d . . . . .
P14 P 0.9696(2) 0.9333(2) 0.63771(16) 0.1385(10) Uani 1 1 d . . . . .
F14 F 0.8809(4) 0.9524(5) 0.6826(4) 0.177(2) Uani 1 1 d . . . . .
F24 F 0.9202(6) 0.9982(6) 0.5791(3) 0.219(4) Uani 1 1 d . . . . .
F34 F 0.9057(7) 0.8415(6) 0.6030(6) 0.283(5) Uani 1 1 d . . . . .
F44 F 1.0232(5) 0.8717(5) 0.6940(5) 0.217(3) Uani 1 1 d . . . . .
F54 F 1.0267(5) 1.0278(5) 0.6778(4) 0.199(3) Uani 1 1 d . . . . .
F64 F 1.0599(7) 0.9250(7) 0.5958(5) 0.281(5) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2D Ru2 N1D 78.09(19) . . ?
N2D Ru2 N2E 87.36(16) . . ?
N1D Ru2 N2E 83.70(17) . . ?
N2D Ru2 C5C 153.4(2) . . ?
N1D Ru2 C5C 128.2(2) . . ?
N2E Ru2 C5C 91.4(2) . . ?
N2D Ru2 C6C 158.3(2) . . ?
N1D Ru2 C6C 100.2(2) . . ?
N2E Ru2 C6C 114.1(2) . . ?
C5C Ru2 C6C 36.8(2) . . ?
N2D Ru2 C2C 94.6(2) . . ?
N1D Ru2 C2C 113.6(2) . . ?
N2E Ru2 C2C 162.6(2) . . ?
C5C Ru2 C2C 79.2(2) . . ?
C6C Ru2 C2C 66.0(2) . . ?
N2D Ru2 C3C 92.9(2) . . ?
N1D Ru2 C3C 149.5(2) . . ?
N2E Ru2 C3C 125.4(2) . . ?
C5C Ru2 C3C 66.4(2) . . ?
C6C Ru2 C3C 77.5(3) . . ?
C2C Ru2 C3C 37.3(2) . . ?
N2D Ru2 C1C 121.06(19) . . ?
N1D Ru2 C1C 92.8(2) . . ?
N2E Ru2 C1C 150.1(2) . . ?
C5C Ru2 C1C 67.6(2) . . ?
C6C Ru2 C1C 37.2(2) . . ?
C2C Ru2 C1C 36.7(2) . . ?
C3C Ru2 C1C 66.7(2) . . ?
N2D Ru2 C4C 115.9(2) . . ?
N1D Ru2 C4C 166.0(2) . . ?
N2E Ru2 C4C 96.5(2) . . ?
C5C Ru2 C4C 37.8(2) . . ?
C6C Ru2 C4C 66.8(3) . . ?
C2C Ru2 C4C 67.1(2) . . ?
C3C Ru2 C4C 36.4(2) . . ?
C1C Ru2 C4C 79.9(2) . . ?
N2B Ru1 N1B 78.11(19) . . ?
N2B Ru1 N1E 84.30(17) . . ?
N1B Ru1 N1E 84.64(17) . . ?
N2B Ru1 C2A 118.6(3) . . ?
N1B Ru1 C2A 163.2(3) . . ?
N1E Ru1 C2A 94.8(3) . . ?
N2B Ru1 C5A 123.8(3) . . ?
N1B Ru1 C5A 95.0(2) . . ?
N1E Ru1 C5A 151.3(3) . . ?
C2A Ru1 C5A 77.5(3) . . ?
N2B Ru1 C6A 161.0(3) . . ?
N1B Ru1 C6A 99.0(2) . . ?
N1E Ru1 C6A 114.3(3) . . ?
C2A Ru1 C6A 65.9(3) . . ?
C5A Ru1 C6A 37.4(3) . . ?
N2B Ru1 C3A 95.5(2) . . ?
N1B Ru1 C3A 152.7(3) . . ?
N1E Ru1 C3A 121.4(2) . . ?
C2A Ru1 C3A 35.7(3) . . ?
C5A Ru1 C3A 66.3(3) . . ?
C6A Ru1 C3A 78.4(3) . . ?
N2B Ru1 C4A 96.6(2) . . ?
N1B Ru1 C4A 116.2(2) . . ?
N1E Ru1 C4A 158.9(2) . . ?
C2A Ru1 C4A 66.3(3) . . ?
C5A Ru1 C4A 37.2(3) . . ?
C6A Ru1 C4A 67.6(3) . . ?
C3A Ru1 C4A 37.5(3) . . ?
N2B Ru1 C1A 155.0(3) . . ?
N1B Ru1 C1A 125.9(3) . . ?
N1E Ru1 C1A 90.8(2) . . ?
C2A Ru1 C1A 37.3(3) . . ?
C5A Ru1 C1A 66.2(3) . . ?
C6A Ru1 C1A 36.2(3) . . ?
C3A Ru1 C1A 66.3(3) . . ?
C4A Ru1 C1A 79.5(3) . . ?
C6A C1A C2A 117.3(8) . . ?
C6A C1A C7A 123.3(9) . . ?
C2A C1A C7A 119.4(9) . . ?
C6A C1A Ru1 70.6(4) . . ?
C2A C1A Ru1 69.4(4) . . ?
C7A C1A Ru1 130.3(5) . . ?
C3A C2A C1A 123.4(8) . . ?
C3A C2A Ru1 73.2(4) . . ?
C1A C2A Ru1 73.3(4) . . ?
C2A C3A C4A 120.6(7) . . ?
C2A C3A Ru1 71.0(4) . . ?
C4A C3A Ru1 71.9(4) . . ?
C5A C4A C3A 116.3(8) . . ?
C5A C4A C8A 124.7(8) . . ?
C3A C4A C8A 118.9(8) . . ?
C5A C4A Ru1 70.2(4) . . ?
C3A C4A Ru1 70.6(4) . . ?
C8A C4A Ru1 129.4(6) . . ?
C6A C5A C4A 121.9(7) . . ?
C6A C5A Ru1 71.6(4) . . ?
C4A C5A Ru1 72.6(4) . . ?
C1A C6A C5A 120.3(7) . . ?
C1A C6A Ru1 73.1(4) . . ?
C5A C6A Ru1 71.1(4) . . ?
C10A C8A C4A 112.6(9) . . ?
C10A C8A C9A 109.1(10) . . ?
C4A C8A C9A 108.9(9) . . ?
C1B N1B C12B 117.8(5) . . ?
C1B N1B Ru1 127.6(4) . . ?
C12B N1B Ru1 114.6(4) . . ?
C10B N2B C11B 117.1(5) . . ?
C10B N2B Ru1 128.7(4) . . ?
C11B N2B Ru1 114.1(4) . . ?
N1B C1B C2B 122.1(6) . . ?
C3B C2B C1B 120.2(7) . . ?
C2B C3B C4B 119.2(7) . . ?
C3B C4B C12B 118.1(7) . . ?
C3B C4B C5B 123.6(7) . . ?
C12B C4B C5B 118.3(7) . . ?
C6B C5B C4B 120.4(8) . . ?
C5B C6B C7B 121.3(7) . . ?
C11B C7B C8B 114.9(7) . . ?
C11B C7B C6B 119.5(7) . . ?
C8B C7B C6B 125.6(7) . . ?
C9B C8B C7B 121.5(7) . . ?
C8B C9B C10B 119.1(7) . . ?
N2B C10B C9B 123.6(7) . . ?
N2B C11B C7B 123.8(6) . . ?
N2B C11B C12B 116.9(5) . . ?
C7B C11B C12B 119.3(6) . . ?
N1B C12B C4B 122.5(6) . . ?
N1B C12B C11B 116.2(5) . . ?
C4B C12B C11B 121.2(6) . . ?
C2C C1C C6C 116.8(6) . . ?
C2C C1C C7C 121.3(6) . . ?
C6C C1C C7C 121.8(6) . . ?
C2C C1C Ru2 70.6(3) . . ?
C6C C1C Ru2 69.9(3) . . ?
C7C C1C Ru2 127.8(5) . . ?
C1C C2C C3C 120.9(6) . . ?
C1C C2C Ru2 72.7(3) . . ?
C3C C2C Ru2 71.9(3) . . ?
C4C C3C C2C 122.1(6) . . ?
C4C C3C Ru2 72.7(3) . . ?
C2C C3C Ru2 70.8(3) . . ?
C3C C4C C5C 116.9(6) . . ?
C3C C4C C8C 119.1(7) . . ?
C5C C4C C8C 124.0(7) . . ?
C3C C4C Ru2 71.0(3) . . ?
C5C C4C Ru2 68.8(3) . . ?
C8C C4C Ru2 130.6(6) . . ?
C6C C5C C4C 120.3(6) . . ?
C6C C5C Ru2 72.1(4) . . ?
C4C C5C Ru2 73.3(3) . . ?
C5C C6C C1C 122.9(6) . . ?
C5C C6C Ru2 71.1(4) . . ?
C1C C6C Ru2 72.8(3) . . ?
C9C C8C C4C 114.6(9) . . ?
C9C C8C C10C 110.0(9) . . ?
C4C C8C C10C 103.7(9) . . ?
C1D N1D C12D 120.0(6) . . ?
C1D N1D Ru2 127.2(5) . . ?
C12D N1D Ru2 112.7(4) . . ?
C10D N2D C11D 117.7(5) . . ?
C10D N2D Ru2 127.0(4) . . ?
C11D N2D Ru2 115.3(4) . . ?
N1D C1D C2D 118.9(9) . . ?
C3D C2D C1D 119.5(10) . . ?
C2D C3D C4D 122.7(11) . . ?
C3D C4D C12D 114.8(11) . . ?
C3D C4D C5D 127.9(10) . . ?
C12D C4D C5D 117.1(10) . . ?
C6D C5D C4D 119.6(10) . . ?
C5D C6D C7D 126.0(13) . . ?
C6D C7D C8D 125.5(11) . . ?
C6D C7D C11D 116.2(11) . . ?
C8D C7D C11D 118.2(8) . . ?
C9D C8D C7D 120.2(9) . . ?
C8D C9D C10D 120.0(9) . . ?
N2D C10D C9D 122.6(8) . . ?
N2D C11D C12D 116.3(6) . . ?
N2D C11D C7D 121.1(7) . . ?
C12D C11D C7D 122.5(7) . . ?
N1D C12D C11D 117.6(5) . . ?
N1D C12D C4D 124.0(8) . . ?
C11D C12D C4D 118.4(8) . . ?
C1E N1E C5E 115.8(5) . . ?
C1E N1E Ru1 120.3(3) . . ?
C5E N1E Ru1 123.6(4) . . ?
C10E N2E C6E 116.0(5) . . ?
C10E N2E Ru2 121.5(4) . . ?
C6E N2E Ru2 122.5(4) . . ?
N1E C1E C2E 123.9(5) . . ?
C1E C2E C3E 120.0(5) . . ?
C4E C3E C2E 116.5(5) . . ?
C4E C3E C8E 122.2(5) . . ?
C2E C3E C8E 121.3(5) . . ?
C3E C4E C5E 120.0(5) . . ?
N1E C5E C4E 123.8(5) . . ?
N2E C6E C7E 122.4(5) . . ?
C6E C7E C8E 120.9(5) . . ?
C9E C8E C7E 116.3(5) . . ?
C9E C8E C3E 122.9(5) . . ?
C7E C8E C3E 120.7(5) . . ?
C10E C9E C8E 121.1(5) . . ?
N2E C10E C9E 123.2(5) . . ?
F1A_1 P1A_1 F4_1 162.0(16) . . ?
F1A_1 P1A_1 F5_1 83.6(8) . . ?
F4_1 P1A_1 F5_1 89.7(8) . . ?
F1A_1 P1A_1 F3A_1 98.1(13) . . ?
F4_1 P1A_1 F3A_1 98.7(10) . . ?
F5_1 P1A_1 F3A_1 90.4(8) . . ?
F1A_1 P1A_1 F2A_1 95.6(10) . . ?
F4_1 P1A_1 F2A_1 91.4(7) . . ?
F5_1 P1A_1 F2A_1 178.5(13) . . ?
F3A_1 P1A_1 F2A_1 88.5(14) . . ?
F1A_1 P1A_1 F6_1 80.9(10) . . ?
F4_1 P1A_1 F6_1 82.3(8) . . ?
F5_1 P1A_1 F6_1 89.6(10) . . ?
F3A_1 P1A_1 F6_1 179.0(10) . . ?
F2A_1 P1A_1 F6_1 91.5(10) . . ?
F2B_1 P1B_1 F5_1 147.6(12) . . ?
F2B_1 P1B_1 F6_1 98.2(11) . . ?
F5_1 P1B_1 F6_1 112.7(11) . . ?
F2B_1 P1B_1 F3B_1 80(2) . . ?
F5_1 P1B_1 F3B_1 67.5(18) . . ?
F6_1 P1B_1 F3B_1 168.9(15) . . ?
F2B_1 P1B_1 F1B_1 91.2(12) . . ?
F5_1 P1B_1 F1B_1 90.2(7) . . ?
F6_1 P1B_1 F1B_1 104.6(9) . . ?
F3B_1 P1B_1 F1B_1 86.5(16) . . ?
F2B_1 P1B_1 F4_1 94.9(8) . . ?
F5_1 P1B_1 F4_1 81.3(8) . . ?
F6_1 P1B_1 F4_1 80.7(8) . . ?
F3B_1 P1B_1 F4_1 88.4(17) . . ?
F1B_1 P1B_1 F4_1 171.3(7) . . ?
P1B_1 F3B_1 F5_1 54.8(13) . . ?
P1B_1 F5_1 F3B_1 57.7(11) . . ?
F42 P12 F52 92.3(3) . . ?
F42 P12 F62 91.5(3) . . ?
F52 P12 F62 89.7(3) . . ?
F42 P12 F32 92.3(4) . . ?
F52 P12 F32 175.4(3) . . ?
F62 P12 F32 89.2(3) . . ?
F42 P12 F12 91.7(3) . . ?
F52 P12 F12 90.6(3) . . ?
F62 P12 F12 176.8(3) . . ?
F32 P12 F12 90.2(2) . . ?
F42 P12 F22 179.0(3) . . ?
F52 P12 F22 88.2(3) . . ?
F62 P12 F22 89.4(3) . . ?
F32 P12 F22 87.2(3) . . ?
F12 P12 F22 87.4(3) . . ?
F23 P13 F43 174.4(7) . . ?
F23 P13 F33 87.2(6) . . ?
F43 P13 F33 87.5(6) . . ?
F23 P13 F53 94.9(7) . . ?
F43 P13 F53 90.3(6) . . ?
F33 P13 F53 175.7(6) . . ?
F23 P13 F63 90.5(4) . . ?
F43 P13 F63 91.2(4) . . ?
F33 P13 F63 90.8(5) . . ?
F53 P13 F63 92.9(6) . . ?
F23 P13 F13 89.9(4) . . ?
F43 P13 F13 88.4(4) . . ?
F33 P13 F13 88.3(6) . . ?
F53 P13 F13 87.9(4) . . ?
F63 P13 F13 179.0(6) . . ?
F34 P14 F64 94.5(6) . . ?
F34 P14 F44 89.8(5) . . ?
F64 P14 F44 88.6(4) . . ?
F34 P14 F54 174.5(5) . . ?
F64 P14 F54 91.0(5) . . ?
F44 P14 F54 89.9(5) . . ?
F34 P14 F14 90.8(5) . . ?
F64 P14 F14 174.5(5) . . ?
F44 P14 F14 93.1(4) . . ?
F54 P14 F14 83.8(3) . . ?
F34 P14 F24 91.7(5) . . ?
F64 P14 F24 88.9(4) . . ?
F44 P14 F24 177.2(5) . . ?
F54 P14 F24 88.8(4) . . ?
F14 P14 F24 89.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 N2D 2.083(4) . ?
Ru2 N1D 2.096(5) . ?
Ru2 N2E 2.114(4) . ?
Ru2 C5C 2.181(6) . ?
Ru2 C6C 2.195(6) . ?
Ru2 C2C 2.206(6) . ?
Ru2 C3C 2.220(6) . ?
Ru2 C1C 2.233(6) . ?
Ru2 C4C 2.241(6) . ?
Ru1 N2B 2.084(5) . ?
Ru1 N1B 2.096(4) . ?
Ru1 N1E 2.100(4) . ?
Ru1 C2A 2.176(7) . ?
Ru1 C5A 2.189(6) . ?
Ru1 C6A 2.196(7) . ?
Ru1 C3A 2.203(6) . ?
Ru1 C4A 2.220(6) . ?
Ru1 C1A 2.227(7) . ?
C1A C6A 1.376(11) . ?
C1A C2A 1.407(10) . ?
C1A C7A 1.593(11) . ?
C2A C3A 1.344(10) . ?
C3A C4A 1.422(10) . ?
C4A C5A 1.406(10) . ?
C4A C8A 1.539(12) . ?
C5A C6A 1.405(11) . ?
C8A C10A 1.402(13) . ?
C8A C9A 1.550(12) . ?
N1B C1B 1.344(7) . ?
N1B C12B 1.350(7) . ?
N2B C10B 1.331(7) . ?
N2B C11B 1.364(7) . ?
C1B C2B 1.389(9) . ?
C2B C3B 1.354(10) . ?
C3B C4B 1.388(10) . ?
C4B C12B 1.401(8) . ?
C4B C5B 1.421(10) . ?
C5B C6B 1.351(11) . ?
C6B C7B 1.437(10) . ?
C7B C11B 1.366(9) . ?
C7B C8B 1.420(11) . ?
C8B C9B 1.336(11) . ?
C9B C10B 1.343(10) . ?
C11B C12B 1.421(8) . ?
C1C C2C 1.399(8) . ?
C1C C6C 1.414(8) . ?
C1C C7C 1.516(9) . ?
C2C C3C 1.417(9) . ?
C3C C4C 1.393(8) . ?
C4C C5C 1.436(9) . ?
C4C C8C 1.554(11) . ?
C5C C6C 1.381(9) . ?
C8C C9C 1.466(13) . ?
C8C C10C 1.570(14) . ?
N1D C1D 1.323(8) . ?
N1D C12D 1.386(8) . ?
N2D C10D 1.340(7) . ?
N2D C11D 1.349(7) . ?
C1D C2D 1.442(12) . ?
C2D C3D 1.371(16) . ?
C3D C4D 1.384(16) . ?
C4D C12D 1.396(9) . ?
C4D C5D 1.473(15) . ?
C5D C6D 1.303(16) . ?
C6D C7D 1.330(15) . ?
C7D C8D 1.375(12) . ?
C7D C11D 1.419(10) . ?
C8D C9D 1.322(12) . ?
C9D C10D 1.384(10) . ?
C11D C12D 1.393(9) . ?
N1E C1E 1.333(6) . ?
N1E C5E 1.339(7) . ?
N2E C10E 1.346(7) . ?
N2E C6E 1.358(7) . ?
C1E C2E 1.374(7) . ?
C2E C3E 1.386(7) . ?
C3E C4E 1.375(7) . ?
C3E C8E 1.488(7) . ?
C4E C5E 1.377(8) . ?
C6E C7E 1.363(8) . ?
C7E C8E 1.377(7) . ?
C8E C9E 1.366(7) . ?
C9E C10E 1.354(8) . ?
P1A_1 F1A_1 1.413(11) . ?
P1A_1 F4_1 1.510(9) . ?
P1A_1 F5_1 1.597(14) . ?
P1A_1 F3A_1 1.60(2) . ?
P1A_1 F2A_1 1.62(2) . ?
P1A_1 F6_1 1.794(18) . ?
P1B_1 F2B_1 1.42(2) . ?
P1B_1 F5_1 1.430(13) . ?
P1B_1 F6_1 1.445(12) . ?
P1B_1 F3B_1 1.48(2) . ?
P1B_1 F1B_1 1.615(16) . ?
P1B_1 F4_1 1.891(15) . ?
F3B_1 F5_1 1.62(4) . ?
P12 F42 1.524(6) . ?
P12 F52 1.551(4) . ?
P12 F62 1.561(4) . ?
P12 F32 1.576(4) . ?
P12 F12 1.587(4) . ?
P12 F22 1.592(5) . ?
P13 F23 1.491(7) . ?
P13 F43 1.537(7) . ?
P13 F33 1.543(9) . ?
P13 F53 1.544(9) . ?
P13 F63 1.558(8) . ?
P13 F13 1.596(6) . ?
P14 F34 1.523(8) . ?
P14 F64 1.532(6) . ?
P14 F44 1.546(7) . ?
P14 F54 1.557(7) . ?
P14 F14 1.578(6) . ?
P14 F24 1.583(7) . ?
