#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:01:22 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714520.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_7714520
loop_
_publ_author_name
'Morozkov, Gleb V.'
'Abel, Anton S.'
'Lyssenko, Konstantin A.'
'Roznyatovsky, Vitaly A.'
'Averin, Alexei D.'
'Beletskaya, Irina P.'
'Bessmertnykh-Lemeune, Alla'
_publ_section_title
;
 Ruthenium(II) complexes with phosphonate-substituted phenanthroline
 ligands as reusable photoredox catalysts.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              535
_journal_page_last               551
_journal_paper_doi               10.1039/d3dt02936k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C32 H24 Cl N6 O6 P2 Ru, 4.5 (H2 O), Cl, (H3 O)'
_chemical_formula_sum            'C32 H36 Cl N6 O11.5 P2 Ru'
_chemical_formula_weight         887.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.493(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6262(19)
_cell_length_b                   14.7930(18)
_cell_length_c                   17.000(2)
_cell_measurement_reflns_used    6021
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.22
_cell_volume                     3561.2(8)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019), PLATON (Spek, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51030
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.851
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       plate
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0576P)²+0.7489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6766
_reflns_number_total             9473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02936k2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7714520.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32 H36 Cl N6 O11.50 P2 Ru'
_cod_database_code               7714520
_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.
;
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ru1 Ru 0.11378(2) 0.58512(2) 0.75764(2) 0.02060(10) Uani 1 1 d . . . . .
N1 N 0.0612(2) 0.6995(2) 0.69543(19) 0.0210(6) Uani 1 1 d . . . . .
N2 N 0.0901(2) 0.6638(2) 0.8494(2) 0.0231(7) Uani 1 1 d . . . . .
N3 N 0.1448(2) 0.5189(2) 0.6615(2) 0.0224(7) Uani 1 1 d . . . . .
N4 N 0.2482(2) 0.6320(2) 0.76450(19) 0.0232(7) Uani 1 1 d . . . . .
P1 P -0.13960(16) 0.93118(14) 0.57504(12) 0.0238(3) Uani 0.5 1 d . . P A 1
O1 O -0.2231(5) 0.9201(5) 0.6086(5) 0.0274(10) Uani 0.5 1 d . . P A 1
O2 O -0.1627(4) 0.9011(4) 0.4837(3) 0.0295(9) Uani 0.5 1 d . . P A 1
H2O H -0.127474 0.923086 0.455625 0.035 Uiso 0.5 1 d R U P A 1
O3 O -0.096(4) 1.019(4) 0.582(3) 0.039(4) Uani 0.5 1 d . . P A 1
P1' P -0.02713(15) 0.97548(14) 0.57208(12) 0.0238(3) Uani 0.5 1 d . . P A 2
O1' O 0.0578(4) 1.0336(4) 0.5998(3) 0.0274(10) Uani 0.5 1 d . . P A 2
O2' O -0.0488(4) 0.9534(4) 0.4794(3) 0.0295(9) Uani 0.5 1 d . . P A 2
H2O' H -0.002172 0.975038 0.464209 0.035 Uiso 0.5 1 d R U P A 2
O3' O -0.110(4) 1.015(4) 0.594(3) 0.039(4) Uani 0.5 1 d . . P A 2
P2 P 0.04611(7) 0.86743(7) 1.04496(6) 0.0227(2) Uani 1 1 d . . . . .
O4 O 0.0775(2) 0.81702(19) 1.12274(17) 0.0283(6) Uani 1 1 d . . . . .
O5 O 0.11737(19) 0.94513(18) 1.04048(17) 0.0257(6) Uani 1 1 d . . . . .
H5O H 0.085743 0.990166 1.009758 0.031 Uiso 1 1 d R U . . .
O6 O -0.0534(2) 0.90533(18) 1.02708(18) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.0468(3) 0.7141(3) 0.6163(2) 0.0249(8) Uani 1 1 d . . . . .
H1B H 0.058423 0.664126 0.584122 0.030 Uiso 0.5 1 d R U P B 2
H1A H 0.077493 0.677616 0.583812 0.030 Uiso 0.5 1 d R U P C 1
N5 N 0.1527(2) 0.4708(2) 0.8274(2) 0.0247(7) Uani 1 1 d . . . . .
N6 N -0.0150(2) 0.5229(2) 0.7463(2) 0.0248(7) Uani 1 1 d . . . . .
C13 C 0.0870(3) 0.4613(3) 0.6100(2) 0.0265(8) Uani 1 1 d . . . . .
H13A H 0.025675 0.449899 0.617275 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1142(3) 0.4189(3) 0.5477(3) 0.0281(9) Uani 1 1 d . . . . .
H14A H 0.071792 0.379066 0.512552 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2027(3) 0.4337(3) 0.5358(3) 0.0304(9) Uani 1 1 d . . . . .
H15A H 0.222372 0.404664 0.492964 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2625(3) 0.4925(3) 0.5885(3) 0.0286(9) Uani 1 1 d . . . . .
H16A H 0.324238 0.503709 0.582265 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2320(3) 0.5349(2) 0.6502(2) 0.0228(8) Uani 1 1 d . . . . .
C18 C 0.2966(3) 0.6916(3) 0.8188(2) 0.0283(9) Uani 1 1 d . . . . .
H18A H 0.267804 0.715842 0.858435 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3880(4) 0.7189(3) 0.8187(3) 0.0368(11) Uani 1 1 d . . . . .
H19A H 0.420917 0.760778 0.858083 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4290(3) 0.6852(3) 0.7621(3) 0.0379(11) Uani 1 1 d . . . . .
H20A H 0.491123 0.703135 0.761303 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3797(3) 0.6239(3) 0.7049(3) 0.0336(10) Uani 1 1 d . . . . .
H21A H 0.407272 0.600128 0.664281 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2902(3) 0.5985(3) 0.7080(2) 0.0243(8) Uani 1 1 d . . . . .
C28 C -0.0988(3) 0.5541(3) 0.7037(3) 0.0305(9) Uani 1 1 d . . . . .
H28A H -0.101164 0.611392 0.677983 0.037 Uiso 1 1 calc R U . . .
C29 C -0.1812(3) 0.5068(3) 0.6957(3) 0.0362(10) Uani 1 1 d . . . . .
H29A H -0.239281 0.530180 0.663996 0.043 Uiso 1 1 calc R U . . .
C30 C -0.1784(4) 0.4238(3) 0.7350(3) 0.0412(12) Uani 1 1 d . . . . .
H30A H -0.234707 0.390249 0.731094 0.049 Uiso 1 1 calc R U . . .
C31 C -0.0935(3) 0.3912(3) 0.7791(3) 0.0367(10) Uani 1 1 d . . . . .
H31A H -0.089988 0.334140 0.805359 0.044 Uiso 1 1 calc R U . . .
C32 C -0.0120(3) 0.4429(3) 0.7851(3) 0.0279(9) Uani 1 1 d . . . . .
C23 C 0.2404(3) 0.4491(3) 0.8688(3) 0.0315(9) Uani 1 1 d . . . . .
H23A H 0.290871 0.487732 0.864824 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2607(4) 0.3733(3) 0.9170(3) 0.0368(11) Uani 1 1 d . . . . .
H24A H 0.323851 0.360331 0.945677 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1887(4) 0.3168(3) 0.9230(3) 0.0397(11) Uani 1 1 d . . . . .
H25A H 0.201090 0.263971 0.955694 0.048 Uiso 1 1 calc R U . . .
C26 C 0.0983(4) 0.3379(3) 0.8811(3) 0.0356(10) Uani 1 1 d . . . . .
H26A H 0.047193 0.300013 0.885279 0.043 Uiso 1 1 calc R U . . .
C27 C 0.0816(3) 0.4148(3) 0.8325(3) 0.0287(9) Uani 1 1 d . . . . .
C7 C 0.0336(3) 0.8123(3) 0.8800(2) 0.0231(8) Uani 1 1 d . . . . .
C8 C 0.0555(3) 0.7896(2) 0.9637(2) 0.0226(8) Uani 1 1 d . . . . .
C9 C 0.0909(3) 0.7050(3) 0.9852(3) 0.0292(9) Uani 1 1 d . . . . .
H9A H 0.105115 0.687722 1.040802 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1067(3) 0.6439(3) 0.9283(3) 0.0306(9) Uani 1 1 d . . . . .
H10A H 0.130312 0.585598 0.946067 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0352(3) 0.7657(2) 0.7411(2) 0.0232(8) Uani 1 1 d . . . . .
C12 C 0.0530(3) 0.7473(2) 0.8258(2) 0.0197(7) Uani 1 1 d . . . . .
C2 C -0.0153(7) 0.7885(9) 0.5804(8) 0.0198(16) Uani 0.5 1 d . . P A 1
H2A H -0.031596 0.794834 0.522964 0.024 Uiso 0.5 1 calc R U P A 1
C3 C -0.0515(6) 0.8497(5) 0.6253(5) 0.0218(11) Uani 0.5 1 d . . P A 1
C4 C -0.0232(6) 0.8420(8) 0.7112(7) 0.0180(14) Uani 0.5 1 d . . P A 1
C5 C -0.0465(7) 0.9050(6) 0.7672(6) 0.0218(14) Uani 0.5 1 d . . P A 1
H5A H -0.081579 0.958057 0.747916 0.026 Uiso 0.5 1 calc R U P A 1
C6 C -0.0176(14) 0.8877(12) 0.8491(14) 0.021(2) Uani 0.5 1 d . . P A 1
H6A H -0.033608 0.929639 0.885834 0.025 Uiso 0.5 1 calc R U P A 1
C2' C 0.0194(7) 0.7934(9) 0.5765(8) 0.0198(16) Uani 0.5 1 d . . P A 2
H2'A H 0.014553 0.798798 0.519909 0.024 Uiso 0.5 1 calc R U P A 2
C3' C -0.0013(6) 0.8663(5) 0.6207(5) 0.0218(11) Uani 0.5 1 d . . P A 2
C4' C 0.0114(6) 0.8516(8) 0.7061(7) 0.0180(14) Uani 0.5 1 d . . P A 2
C5' C -0.0070(6) 0.9187(6) 0.7621(6) 0.0218(14) Uani 0.5 1 d . . P A 2
H5'A H -0.027703 0.976832 0.741284 0.026 Uiso 0.5 1 calc R U P A 2
C6' C 0.0032(14) 0.9040(12) 0.8414(13) 0.021(2) Uani 0.5 1 d . . P A 2
H6'A H -0.008714 0.951977 0.874639 0.025 Uiso 0.5 1 calc R U P A 2
Cl1 Cl -0.10554(10) 1.31608(10) 0.56120(9) 0.0416(4) Uani 0.885(3) 1 d . . P D 1
O5S O -0.1517(3) 1.1543(3) 0.6481(3) 0.0567(12) Uani 0.885(3) 1 d . . P D 1
H5SA H -0.129152 1.095389 0.627882 0.068 Uiso 0.885(3) 1 d R U P D 1
H5SB H -0.138392 1.200688 0.623502 0.068 Uiso 0.885(3) 1 d R U P D 1
O1S O -0.3075(3) 1.3320(3) 0.5847(3) 0.0662(12) Uani 1 1 d . . . . .
H1SB H -0.247705 1.336030 0.594451 0.079 Uiso 1 1 d R U . . .
H1SA H -0.350245 1.354770 0.546541 0.079 Uiso 1 1 d R U . . .
O2S O 0.0915(3) 0.4759(3) 1.0592(3) 0.0686(13) Uani 1 1 d . . . . .
H2SB H 0.134704 0.442584 1.087540 0.082 Uiso 1 1 d R U . . .
H2SA H 0.117344 0.527524 1.060010 0.082 Uiso 1 1 d R U . . .
O3S O -0.3208(3) 1.1840(3) 0.6608(2) 0.0570(10) Uani 1 1 d . . . . .
H3SA H -0.265196 1.174318 0.656017 0.068 Uiso 1 1 d R U . . .
H3SB H -0.339456 1.234428 0.638437 0.068 Uiso 1 1 d R U . . .
H3SC H -0.321016 1.185568 0.710747 0.068 Uiso 1 1 d R U . . .
O4S O 0.2677(2) 0.76494(19) 1.17291(19) 0.0334(7) Uani 1 1 d . . . . .
H4SA H 0.213374 0.789223 1.159399 0.040 Uiso 1 1 d R U . . .
H4SB H 0.270444 0.711853 1.154519 0.040 Uiso 1 1 d R U . . .
O6S O 0.2411(7) 0.5937(8) 1.1056(8) 0.079(4) Uani 0.5 1 d . . P E 2
H6SA H 0.286955 0.559711 1.102377 0.095 Uiso 0.5 1 d R U P E 2
H6SB H 0.235435 0.638201 1.073107 0.095 Uiso 0.5 1 d R U P E 2
Cl1' Cl -0.1546(8) 1.1975(9) 0.6105(7) 0.0416(4) Uani 0.115(3) 1 d . . P D 2
O5S' O -0.111(3) 1.371(2) 0.534(2) 0.0567(12) Uani 0.115(3) 1 d . . P D 2
H5S' H -0.134392 1.337505 0.564301 0.068 Uiso 0.115(3) 1 d R U P D 2
H5SD H -0.053922 1.382836 0.556762 0.068 Uiso 0.115(3) 1 d R U P D 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'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 79.04(12) . . ?
N1 Ru1 N3 96.46(13) . . ?
N2 Ru1 N3 173.44(13) . . ?
N1 Ru1 N4 88.91(13) . . ?
N2 Ru1 N4 96.14(13) . . ?
N3 Ru1 N4 78.91(13) . . ?
N1 Ru1 N6 96.01(13) . . ?
N2 Ru1 N6 89.99(13) . . ?
N3 Ru1 N6 95.26(13) . . ?
N4 Ru1 N6 172.79(12) . . ?
N1 Ru1 N5 172.68(13) . . ?
N2 Ru1 N5 95.93(12) . . ?
N3 Ru1 N5 88.98(13) . . ?
N4 Ru1 N5 96.96(13) . . ?
N6 Ru1 N5 78.56(13) . . ?
C1 N1 C11 117.7(3) . . ?
C1 N1 Ru1 127.2(3) . . ?
C11 N1 Ru1 115.1(2) . . ?
C10 N2 C12 117.0(3) . . ?
C10 N2 Ru1 128.2(3) . . ?
C12 N2 Ru1 114.8(2) . . ?
C13 N3 C17 118.3(3) . . ?
C13 N3 Ru1 126.0(3) . . ?
C17 N3 Ru1 115.6(2) . . ?
C18 N4 C22 118.2(4) . . ?
C18 N4 Ru1 126.2(3) . . ?
C22 N4 Ru1 115.6(3) . . ?
O3 P1 O1 117.4(15) . . ?
O3 P1 O2 108.3(15) . . ?
O1 P1 O2 110.8(4) . . ?
O3 P1 C3 109(2) . . ?
O1 P1 C3 107.6(4) . . ?
O2 P1 C3 103.2(3) . . ?
P1 O2 H2O 115.9 . . ?
O3' P1' O1' 111(2) . . ?
O3' P1' O2' 112(2) . . ?
O1' P1' O2' 112.5(3) . . ?
O3' P1' C3' 109.0(18) . . ?
O1' P1' C3' 108.0(4) . . ?
O2' P1' C3' 104.0(3) . . ?
O3' P1' H2O' 109.8(18) . 3_576 ?
O1' P1' H2O' 52.2(4) . 3_576 ?
O2' P1' H2O' 65.6(4) . 3_576 ?
C3' P1' H2O' 140.9(5) . 3_576 ?
O2' P1' H2O' 12.90(15) 3_576 3_576 ?
O2' O1' P1' 84.3(4) 3_576 . ?
O2' O1' H2O' 38.9(2) 3_576 3_576 ?
P1' O1' H2O' 47.4(4) . 3_576 ?
O1' O2' P1' 158.8(5) 3_576 . ?
O1' O2' H2O' 61.5 3_576 . ?
P1' O2' H2O' 104.6 . . ?
P1' O2' H2O' 17.0 3_576 . ?
O4 P2 O6 115.52(17) . . ?
O4 P2 O5 110.47(17) . . ?
O6 P2 O5 109.62(16) . . ?
O4 P2 C8 106.90(17) . . ?
O6 P2 C8 109.31(17) . . ?
O5 P2 C8 104.39(16) . . ?
P2 O5 H5O 108.7 . . ?
N1 C1 C2' 126.6(6) . . ?
N1 C1 C2 118.1(6) . . ?
N1 C1 H1B 116.5 . . ?
C2' C1 H1B 116.9 . . ?
N1 C1 H1A 120.9 . . ?
C2 C1 H1A 121.0 . . ?
C23 N5 C27 118.1(4) . . ?
C23 N5 Ru1 126.1(3) . . ?
C27 N5 Ru1 115.7(3) . . ?
C28 N6 C32 118.8(4) . . ?
C28 N6 Ru1 125.9(3) . . ?
C32 N6 Ru1 115.3(3) . . ?
N3 C13 C14 122.1(4) . . ?
N3 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C14 C15 C16 117.9(4) . . ?
C14 C15 H15A 121.0 . . ?
C16 C15 H15A 121.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
N3 C17 C16 121.3(4) . . ?
N3 C17 C22 115.1(3) . . ?
C16 C17 C22 123.6(4) . . ?
N4 C18 C19 122.0(4) . . ?
N4 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 H21A 120.6 . . ?
C20 C21 H21A 120.6 . . ?
N4 C22 C21 122.1(4) . . ?
N4 C22 C17 114.8(4) . . ?
C21 C22 C17 123.1(4) . . ?
N6 C28 C29 122.6(4) . . ?
N6 C28 H28A 118.7 . . ?
C29 C28 H28A 118.7 . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
N6 C32 C31 121.4(4) . . ?
N6 C32 C27 115.5(4) . . ?
C31 C32 C27 123.1(4) . . ?
N5 C23 C24 123.0(4) . . ?
N5 C23 H23A 118.5 . . ?
C24 C23 H23A 118.5 . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
C25 C26 C27 119.8(5) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
N5 C27 C26 121.1(4) . . ?
N5 C27 C32 114.8(3) . . ?
C26 C27 C32 124.1(4) . . ?
C6 C7 C12 118.9(10) . . ?
C6 C7 C8 122.8(10) . . ?
C12 C7 C8 117.5(3) . . ?
C12 C7 C6' 114.2(9) . . ?
C8 C7 C6' 127.7(9) . . ?
C9 C8 C7 117.4(4) . . ?
C9 C8 P2 117.9(3) . . ?
C7 C8 P2 124.5(3) . . ?
C8 C9 C10 121.8(4) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
N2 C10 C9 122.5(4) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
N1 C11 C4' 118.9(5) . . ?
N1 C11 C12 115.6(3) . . ?
C4' C11 C12 124.3(6) . . ?
N1 C11 C4 126.3(6) . . ?
C12 C11 C4 116.9(5) . . ?
N2 C12 C7 123.6(3) . . ?
N2 C12 C11 115.4(3) . . ?
C7 C12 C11 121.0(3) . . ?
C3 C2 C1 123.4(10) . . ?
C3 C2 H2A 118.3 . . ?
C1 C2 H2A 118.3 . . ?
C2 C3 C4 117.8(9) . . ?
C2 C3 P1 120.2(8) . . ?
C4 C3 P1 121.8(7) . . ?
C3 C4 C11 115.1(8) . . ?
C3 C4 C5 125.1(10) . . ?
C11 C4 C5 119.8(9) . . ?
C6 C5 C4 119.2(13) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C7 C6 C5 122.6(18) . . ?
C7 C6 H6A 118.7 . . ?
C5 C6 H6A 118.7 . . ?
C1 C2' C3' 118.4(10) . . ?
C1 C2' H2'A 120.8 . . ?
C3' C2' H2'A 120.8 . . ?
C2' C3' C4' 116.1(9) . . ?
C2' C3' P1' 119.5(7) . . ?
C4' C3' P1' 123.8(7) . . ?
C11 C4' C3' 121.3(9) . . ?
C11 C4' C5' 114.0(9) . . ?
C3' C4' C5' 124.4(9) . . ?
C6' C5' C4' 124.1(13) . . ?
C6' C5' H5'A 118.0 . . ?
C4' C5' H5'A 118.0 . . ?
C5' C6' C7 121.8(17) . . ?
C5' C6' H6'A 119.1 . . ?
C7 C6' H6'A 119.1 . . ?
H5SA O5S H5SB 113.0 . . ?
H1SB O1S H1SA 130.2 . . ?
H2SB O2S H2SA 104.3 . . ?
H3SA O3S H3SB 108.2 . . ?
H3SA O3S H3SC 110.1 . . ?
H3SB O3S H3SC 110.0 . . ?
H4SA O4S H4SB 114.7 . . ?
H6SA O6S H6SB 111.6 . . ?
H5S' O5S' H5SD 109.5 . . ?
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
Ru1 N1 2.041(3) . ?
Ru1 N2 2.045(3) . ?
Ru1 N3 2.051(3) . ?
Ru1 N4 2.061(3) . ?
Ru1 N6 2.063(3) . ?
Ru1 N5 2.062(3) . ?
N1 C1 1.326(5) . ?
N1 C11 1.362(5) . ?
N2 C10 1.334(5) . ?
N2 C12 1.369(4) . ?
N3 C13 1.355(5) . ?
N3 C17 1.358(5) . ?
N4 C18 1.342(5) . ?
N4 C22 1.356(5) . ?
P1 O3 1.44(6) . ?
P1 O1 1.480(8) . ?
P1 O2 1.568(6) . ?
P1 C3 1.815(8) . ?
O2 H2O 0.8500 . ?
P1' O3' 1.48(4) . ?
P1' O1' 1.487(6) . ?
P1' O2' 1.563(6) . ?
P1' C3' 1.811(8) . ?
P1' O2' 1.895(6) 3_576 ?
P1' H2O' 1.110(6) 3_576 ?
O1' O2' 1.332(8) 3_576 ?
O1' H2O' 1.191(8) 3_576 ?
O2' H2O' 0.8499 . ?
P2 O4 1.487(3) . ?
P2 O6 1.518(3) . ?
P2 O5 1.566(3) . ?
P2 C8 1.830(4) . ?
O5 H5O 0.8999 . ?
C1 C2' 1.364(14) . ?
C1 C2 1.460(13) . ?
C1 H1B 0.9598 . ?
C1 H1A 0.9601 . ?
N5 C23 1.339(5) . ?
N5 C27 1.349(5) . ?
N6 C28 1.340(5) . ?
N6 C32 1.348(5) . ?
C13 C14 1.374(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.377(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16A 0.9500 . ?
C17 C22 1.469(5) . ?
C18 C19 1.397(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.351(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.391(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.375(6) . ?
C21 H21A 0.9500 . ?
C28 C29 1.372(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.367(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.400(6) . ?
C31 H31A 0.9500 . ?
C32 C27 1.464(6) . ?
C23 C24 1.376(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.368(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.372(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.392(6) . ?
C26 H26A 0.9500 . ?
C7 C6 1.37(2) . ?
C7 C12 1.410(5) . ?
C7 C8 1.418(5) . ?
C7 C6' 1.52(2) . ?
C8 C9 1.368(5) . ?
C9 C10 1.386(6) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C4' 1.409(12) . ?
C11 C12 1.423(5) . ?
C11 C4 1.430(12) . ?
C2 C3 1.373(14) . ?
C2 H2A 0.9500 . ?
C3 C4 1.419(14) . ?
C4 C5 1.433(15) . ?
C5 C6 1.37(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C2' C3' 1.390(15) . ?
C2' H2'A 0.9500 . ?
C3' C4' 1.432(14) . ?
C4' C5' 1.447(15) . ?
C5' C6' 1.34(2) . ?
C5' H5'A 0.9500 . ?
C6' H6'A 0.9500 . ?
O5S H5SA 1.0214 . ?
O5S H5SB 0.8500 . ?
O1S H1SB 0.8500 . ?
O1S H1SA 0.8499 . ?
O2S H2SB 0.8500 . ?
O2S H2SA 0.8500 . ?
O3S H3SA 0.8499 . ?
O3S H3SB 0.8501 . ?
O3S H3SC 0.8500 . ?
O4S H4SA 0.8500 . ?
O4S H4SB 0.8499 . ?
O6S H6SA 0.8500 . ?
O6S H6SB 0.8500 . ?
O5S' H5S' 0.8502 . ?
O5S' H5SD 0.8499 . ?
