#------------------------------------------------------------------------------
#$Date: 2021-11-30 12:06:44 +0200 (Tue, 30 Nov 2021) $
#$Revision: 270938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565446.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_1565446
loop_
_publ_author_name
'Elnajjar, Fawzia O.'
'Wang, Ruiyao'
'Aquino, Manuel A.S.'
_publ_section_title
;
 Synthesis, structure and electrochemistry of ruthenium(II) and (III)
 mono- and bis-oxalato complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119388
_journal_paper_doi               10.1016/j.ica.2019.119388
_journal_volume                  502
_journal_year                    2020
_chemical_formula_sum            'C42 H38 N O8 P2 Ru'
_chemical_formula_weight         847.74
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0797(6)
_cell_length_b                   18.5156(11)
_cell_length_c                   20.6491(12)
_cell_measurement_reflns_used    7282
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.52
_cell_volume                     3852.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17137
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.56(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         11309
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+0.8652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                10323
_reflns_number_total             11309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-502-119388.cif
_cod_data_source_block           ma02
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1565446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.24080(3) 0.996074(14) 0.013319(14) 0.02158(8) Uani 1 1 d . . .
Ru2 Ru 0.25777(3) 0.479094(13) 0.488435(14) 0.01845(8) Uani 1 1 d . . .
P1 P 0.38069(9) 1.04819(6) -0.06679(5) 0.0231(2) Uani 1 1 d . . .
P2 P 0.10575(9) 0.94125(6) 0.09378(5) 0.0239(2) Uani 1 1 d . . .
P3 P 0.15880(9) 0.38958(6) 0.55675(5) 0.0208(2) Uani 1 1 d . . .
P4 P 0.35506(9) 0.57042(5) 0.42308(5) 0.0200(2) Uani 1 1 d . . .
O1 O 0.2504(2) 0.89817(14) -0.03038(11) 0.0252(6) Uani 1 1 d . . .
O2 O 0.0821(2) 1.00161(18) -0.04847(12) 0.0277(7) Uani 1 1 d . . .
O3 O 0.1587(3) 0.83067(17) -0.10909(14) 0.0411(8) Uani 1 1 d . . .
O4 O -0.0180(3) 0.94588(18) -0.13213(15) 0.0435(8) Uani 1 1 d . . .
O5 O 0.3986(2) 0.98908(18) 0.07597(12) 0.0268(6) Uani 1 1 d . . .
O6 O 0.2323(2) 1.09420(15) 0.05738(12) 0.0258(6) Uani 1 1 d . . .
O7 O 0.4937(3) 1.0415(2) 0.16158(15) 0.0451(9) Uani 1 1 d . . .
O8 O 0.3213(3) 1.15833(18) 0.13920(15) 0.0435(8) Uani 1 1 d . . .
O9 O 0.3228(2) 0.40381(14) 0.42427(12) 0.0238(6) Uani 1 1 d . . .
O10 O 0.0980(2) 0.47227(17) 0.42728(11) 0.0217(6) Uani 1 1 d . . .
O11 O 0.2656(3) 0.34753(16) 0.33149(13) 0.0363(7) Uani 1 1 d . . .
O12 O 0.0277(3) 0.42355(18) 0.33386(14) 0.0365(7) Uani 1 1 d . . .
O13 O 0.4186(2) 0.48871(17) 0.54896(11) 0.0219(6) Uani 1 1 d . . .
O14 O 0.1911(2) 0.55381(14) 0.55196(12) 0.0232(6) Uani 1 1 d . . .
O15 O 0.4962(3) 0.54732(17) 0.63573(14) 0.0344(7) Uani 1 1 d . . .
O16 O 0.2528(3) 0.61912(16) 0.63901(13) 0.0346(7) Uani 1 1 d . . .
N2 N 0.4914(4) 0.6414(2) 0.73791(19) 0.0343(9) Uani 1 1 d D . .
H4N H 0.452(5) 0.616(2) 0.7091(19) 0.059(17) Uiso 1 1 d D . .
H3N H 0.524(5) 0.608(2) 0.762(2) 0.069(19) Uiso 1 1 d D . .
N1 N -0.0284(4) 0.8385(2) -0.22656(19) 0.0368(9) Uani 1 1 d D . .
H1N H -0.020(4) 0.871(2) -0.1975(16) 0.044(14) Uiso 1 1 d D . .
H2N H -0.063(5) 0.864(2) -0.2579(17) 0.063(18) Uiso 1 1 d D . .
C1 C 0.1670(4) 0.8858(2) -0.07685(18) 0.0291(9) Uani 1 1 d . . .
C2 C 0.0668(4) 0.9487(3) -0.0882(2) 0.0290(10) Uani 1 1 d . . .
C3 C 0.4114(4) 1.0411(3) 0.1178(2) 0.0328(10) Uani 1 1 d . . .
C4 C 0.3145(4) 1.1047(2) 0.10604(19) 0.0305(9) Uani 1 1 d . . .
C5 C 0.4332(3) 0.9799(2) -0.12392(17) 0.0266(8) Uani 1 1 d . . .
C6 C 0.3958(4) 0.9805(2) -0.18903(17) 0.0307(9) Uani 1 1 d . . .
H6A H 0.3398 1.0178 -0.2053 0.037 Uiso 1 1 calc R . .
C7 C 0.4396(4) 0.9269(2) -0.2306(2) 0.0377(10) Uani 1 1 d . . .
H7A H 0.4146 0.9281 -0.2752 0.045 Uiso 1 1 calc R . .
C8 C 0.5184(5) 0.8727(2) -0.2071(2) 0.0447(12) Uani 1 1 d . . .
H8A H 0.5518 0.8375 -0.2360 0.054 Uiso 1 1 calc R . .
C9 C 0.5506(4) 0.8684(3) -0.1417(2) 0.0433(11) Uani 1 1 d . . .
H9A H 0.6018 0.8291 -0.1255 0.052 Uiso 1 1 calc R . .
C10 C 0.5080(4) 0.9212(2) -0.1007(2) 0.0357(10) Uani 1 1 d . . .
H10A H 0.5295 0.9180 -0.0557 0.043 Uiso 1 1 calc R . .
C11 C 0.3089(4) 1.1199(2) -0.11619(18) 0.0250(8) Uani 1 1 d . . .
C12 C 0.3834(4) 1.1522(2) -0.16397(19) 0.0309(9) Uani 1 1 d . . .
H12A H 0.4702 1.1349 -0.1720 0.037 Uiso 1 1 calc R . .
C13 C 0.3325(5) 1.2096(2) -0.2002(2) 0.0380(10) Uani 1 1 d . . .
H13A H 0.3852 1.2319 -0.2320 0.046 Uiso 1 1 calc R . .
C14 C 0.2056(5) 1.2339(2) -0.1898(2) 0.0400(11) Uani 1 1 d . . .
H14A H 0.1698 1.2723 -0.2152 0.048 Uiso 1 1 calc R . .
C15 C 0.1312(5) 1.2026(2) -0.1427(2) 0.0409(11) Uani 1 1 d . . .
H15A H 0.0443 1.2201 -0.1352 0.049 Uiso 1 1 calc R . .
C16 C 0.1810(4) 1.1457(2) -0.1058(2) 0.0329(10) Uani 1 1 d . . .
H16A H 0.1280 1.1242 -0.0735 0.039 Uiso 1 1 calc R . .
C17 C 0.5341(4) 1.0920(2) -0.03652(18) 0.0285(9) Uani 1 1 d . . .
C18 C 0.6601(4) 1.0661(3) -0.0477(2) 0.0416(11) Uani 1 1 d . . .
H18A H 0.6717 1.0229 -0.0717 0.050 Uiso 1 1 calc R . .
C19 C 0.7702(4) 1.1037(3) -0.0236(2) 0.0514(13) Uani 1 1 d . . .
H19A H 0.8569 1.0864 -0.0317 0.062 Uiso 1 1 calc R . .
C20 C 0.7540(5) 1.1660(3) 0.0119(2) 0.0531(14) Uani 1 1 d . . .
H20A H 0.8295 1.1909 0.0288 0.064 Uiso 1 1 calc R . .
C21 C 0.6290(5) 1.1922(3) 0.0228(2) 0.0458(12) Uani 1 1 d . . .
H21A H 0.6183 1.2357 0.0466 0.055 Uiso 1 1 calc R . .
C22 C 0.5186(4) 1.1555(2) -0.0007(2) 0.0353(10) Uani 1 1 d . . .
H22A H 0.4322 1.1734 0.0074 0.042 Uiso 1 1 calc R . .
C23 C 0.0632(4) 1.0057(2) 0.15632(18) 0.0275(8) Uani 1 1 d . . .
C24 C -0.0155(4) 1.0648(2) 0.1389(2) 0.0373(10) Uani 1 1 d . . .
H24A H -0.0417 1.0712 0.0948 0.045 Uiso 1 1 calc R . .
C25 C -0.0556(5) 1.1134(3) 0.1837(3) 0.0476(12) Uani 1 1 d . . .
H25A H -0.1105 1.1528 0.1708 0.057 Uiso 1 1 calc R . .
C26 C -0.0172(5) 1.1060(3) 0.2474(3) 0.0571(15) Uani 1 1 d . . .
H26A H -0.0479 1.1392 0.2787 0.069 Uiso 1 1 calc R . .
C27 C 0.0665(5) 1.0499(3) 0.2661(2) 0.0491(13) Uani 1 1 d . . .
H27A H 0.0956 1.0458 0.3100 0.059 Uiso 1 1 calc R . .
C28 C 0.1078(4) 0.9996(2) 0.22077(18) 0.0356(9) Uani 1 1 d . . .
H28A H 0.1658 0.9614 0.2334 0.043 Uiso 1 1 calc R . .
C29 C 0.1812(4) 0.8644(2) 0.13470(17) 0.0250(8) Uani 1 1 d . . .
C30 C 0.1178(4) 0.8316(2) 0.1864(2) 0.0319(9) Uani 1 1 d . . .
H30A H 0.0373 0.8513 0.2016 0.038 Uiso 1 1 calc R . .
C31 C 0.1706(4) 0.7708(2) 0.2157(2) 0.0368(10) Uani 1 1 d . . .
H31A H 0.1269 0.7492 0.2511 0.044 Uiso 1 1 calc R . .
C32 C 0.2872(5) 0.7413(2) 0.1936(2) 0.0406(11) Uani 1 1 d . . .
H32A H 0.3236 0.6994 0.2137 0.049 Uiso 1 1 calc R . .
C33 C 0.3505(5) 0.7728(3) 0.1422(2) 0.0432(11) Uani 1 1 d . . .
H33A H 0.4297 0.7520 0.1264 0.052 Uiso 1 1 calc R . .
C34 C 0.2989(4) 0.8348(2) 0.1134(2) 0.0344(10) Uani 1 1 d . . .
H34A H 0.3444 0.8571 0.0789 0.041 Uiso 1 1 calc R . .
C35 C -0.0523(4) 0.9011(2) 0.06602(18) 0.0287(9) Uani 1 1 d . . .
C36 C -0.0454(4) 0.8391(2) 0.0280(2) 0.0366(10) Uani 1 1 d . . .
H36A H 0.0387 0.8198 0.0173 0.044 Uiso 1 1 calc R . .
C37 C -0.1606(5) 0.8051(3) 0.0056(2) 0.0446(12) Uani 1 1 d . . .
H37A H -0.1552 0.7634 -0.0210 0.054 Uiso 1 1 calc R . .
C38 C -0.2819(5) 0.8321(3) 0.0222(2) 0.0480(13) Uani 1 1 d . . .
H38A H -0.3603 0.8085 0.0070 0.058 Uiso 1 1 calc R . .
C39 C -0.2923(4) 0.8926(3) 0.0601(2) 0.0495(12) Uani 1 1 d . . .
H39A H -0.3769 0.9104 0.0718 0.059 Uiso 1 1 calc R . .
C40 C -0.1754(4) 0.9278(3) 0.0815(2) 0.0372(10) Uani 1 1 d . . .
H40A H -0.1815 0.9704 0.1069 0.045 Uiso 1 1 calc R . .
C41 C 0.2442(4) 0.3895(2) 0.37519(19) 0.0253(8) Uani 1 1 d . . .
C42 C 0.1119(4) 0.4321(2) 0.37728(19) 0.0251(9) Uani 1 1 d . . .
C43 C 0.4090(4) 0.5342(2) 0.5957(2) 0.0249(9) Uani 1 1 d . . .
C44 C 0.2741(4) 0.5741(2) 0.59727(18) 0.0240(8) Uani 1 1 d . . .
C45 C 0.1317(3) 0.2987(2) 0.52437(18) 0.0258(8) Uani 1 1 d . . .
C46 C 0.0479(4) 0.2945(2) 0.4700(2) 0.0404(11) Uani 1 1 d . . .
H46A H 0.0140 0.3377 0.4511 0.048 Uiso 1 1 calc R . .
C47 C 0.0135(5) 0.2288(3) 0.4431(2) 0.0477(12) Uani 1 1 d . . .
H47A H -0.0457 0.2269 0.4067 0.057 Uiso 1 1 calc R . .
C48 C 0.0649(5) 0.1658(3) 0.4692(2) 0.0463(12) Uani 1 1 d . . .
H48A H 0.0447 0.1206 0.4494 0.056 Uiso 1 1 calc R . .
C49 C 0.1450(4) 0.1686(3) 0.5235(2) 0.0453(12) Uani 1 1 d . . .
H49A H 0.1783 0.1252 0.5423 0.054 Uiso 1 1 calc R . .
C50 C 0.1781(4) 0.2352(2) 0.5515(2) 0.0355(10) Uani 1 1 d . . .
H50A H 0.2330 0.2368 0.5895 0.043 Uiso 1 1 calc R . .
C51 C 0.2548(4) 0.3826(2) 0.63226(18) 0.0256(8) Uani 1 1 d . . .
C52 C 0.3756(4) 0.3467(2) 0.6343(2) 0.0323(10) Uani 1 1 d . . .
H52A H 0.4037 0.3200 0.5978 0.039 Uiso 1 1 calc R . .
C53 C 0.4560(4) 0.3500(3) 0.6903(2) 0.0442(13) Uani 1 1 d . . .
H53A H 0.5372 0.3239 0.6923 0.053 Uiso 1 1 calc R . .
C54 C 0.4189(5) 0.3902(3) 0.7420(2) 0.0524(14) Uani 1 1 d . . .
H54A H 0.4744 0.3922 0.7798 0.063 Uiso 1 1 calc R . .
C55 C 0.3020(5) 0.4277(3) 0.7398(2) 0.0505(13) Uani 1 1 d . . .
H55A H 0.2777 0.4564 0.7757 0.061 Uiso 1 1 calc R . .
C56 C 0.2188(4) 0.4241(3) 0.68551(19) 0.0367(10) Uani 1 1 d . . .
H56A H 0.1372 0.4498 0.6846 0.044 Uiso 1 1 calc R . .
C57 C -0.0092(3) 0.4100(2) 0.58162(18) 0.0251(8) Uani 1 1 d . . .
C58 C -0.0690(4) 0.3665(3) 0.6274(2) 0.0381(11) Uani 1 1 d . . .
H58A H -0.0202 0.3282 0.6472 0.046 Uiso 1 1 calc R . .
C59 C -0.1989(4) 0.3785(3) 0.6444(2) 0.0460(12) Uani 1 1 d . . .
H59A H -0.2387 0.3482 0.6756 0.055 Uiso 1 1 calc R . .
C60 C -0.2714(4) 0.4341(3) 0.6166(2) 0.0377(10) Uani 1 1 d . . .
H60A H -0.3606 0.4422 0.6287 0.045 Uiso 1 1 calc R . .
C61 C -0.2136(3) 0.4774(2) 0.57145(18) 0.0317(9) Uani 1 1 d . . .
H61A H -0.2633 0.5156 0.5521 0.038 Uiso 1 1 calc R . .
C62 C -0.0825(3) 0.4659(2) 0.55364(17) 0.0267(8) Uani 1 1 d . . .
H62A H -0.0433 0.4964 0.5224 0.032 Uiso 1 1 calc R . .
C63 C 0.5222(3) 0.5515(2) 0.39606(17) 0.0211(8) Uani 1 1 d . . .
C64 C 0.5922(3) 0.4918(2) 0.41823(17) 0.0260(8) Uani 1 1 d . . .
H64A H 0.5531 0.4596 0.4481 0.031 Uiso 1 1 calc R . .
C65 C 0.7204(3) 0.4790(2) 0.39663(18) 0.0311(9) Uani 1 1 d . . .
H65A H 0.7687 0.4384 0.4125 0.037 Uiso 1 1 calc R . .
C66 C 0.7771(4) 0.5245(2) 0.35259(19) 0.0328(10) Uani 1 1 d . . .
H66A H 0.8632 0.5146 0.3370 0.039 Uiso 1 1 calc R . .
C67 C 0.7079(4) 0.5852(2) 0.33083(19) 0.0336(10) Uani 1 1 d . . .
H67A H 0.7478 0.6175 0.3013 0.040 Uiso 1 1 calc R . .
C68 C 0.5813(4) 0.5984(2) 0.35210(18) 0.0288(9) Uani 1 1 d . . .
H68A H 0.5340 0.6396 0.3368 0.035 Uiso 1 1 calc R . .
C69 C 0.2602(4) 0.5810(2) 0.34770(18) 0.0241(8) Uani 1 1 d . . .
C70 C 0.3011(4) 0.5451(2) 0.29201(19) 0.0336(9) Uani 1 1 d . . .
H70A H 0.3852 0.5219 0.2921 0.040 Uiso 1 1 calc R . .
C71 C 0.2213(5) 0.5428(3) 0.2369(2) 0.0466(12) Uani 1 1 d . . .
H71A H 0.2506 0.5173 0.1999 0.056 Uiso 1 1 calc R . .
C72 C 0.1014(5) 0.5764(3) 0.2347(2) 0.0476(13) Uani 1 1 d . . .
H72A H 0.0476 0.5751 0.1964 0.057 Uiso 1 1 calc R . .
C73 C 0.0589(4) 0.6122(2) 0.2886(2) 0.0422(12) Uani 1 1 d . . .
H73A H -0.0237 0.6369 0.2869 0.051 Uiso 1 1 calc R . .
C74 C 0.1348(4) 0.6130(2) 0.3456(2) 0.0325(9) Uani 1 1 d . . .
H74A H 0.1013 0.6354 0.3833 0.039 Uiso 1 1 calc R . .
C75 C 0.3792(3) 0.6577(2) 0.46298(18) 0.0251(8) Uani 1 1 d . . .
C76 C 0.4951(4) 0.6678(2) 0.4987(2) 0.0359(10) Uani 1 1 d . . .
H76A H 0.5602 0.6307 0.4999 0.043 Uiso 1 1 calc R . .
C77 C 0.5183(5) 0.7315(3) 0.5332(3) 0.0547(10) Uani 1 1 d . . .
H77A H 0.5985 0.7371 0.5578 0.066 Uiso 1 1 calc R . .
C78 C 0.4287(5) 0.7849(3) 0.5321(2) 0.0468(12) Uani 1 1 d . . .
H78A H 0.4440 0.8275 0.5567 0.056 Uiso 1 1 calc R . .
C79 C 0.3145(5) 0.7778(3) 0.4950(3) 0.0547(10) Uani 1 1 d . . .
H79A H 0.2524 0.8164 0.4928 0.066 Uiso 1 1 calc R . .
C80 C 0.2896(5) 0.7145(3) 0.4609(3) 0.0616(16) Uani 1 1 d . . .
H80A H 0.2099 0.7100 0.4357 0.074 Uiso 1 1 calc R . .
C83 C 0.6042(5) 0.6805(3) 0.7127(2) 0.0525(14) Uani 1 1 d . . .
H83A H 0.6688 0.6460 0.6959 0.079 Uiso 1 1 calc R . .
H83B H 0.6459 0.7092 0.7474 0.079 Uiso 1 1 calc R . .
H83C H 0.5739 0.7126 0.6776 0.079 Uiso 1 1 calc R . .
C84 C 0.3893(5) 0.6880(3) 0.7645(3) 0.0608(16) Uani 1 1 d . . .
H84A H 0.3170 0.6582 0.7808 0.091 Uiso 1 1 calc R . .
H84B H 0.3547 0.7203 0.7306 0.091 Uiso 1 1 calc R . .
H84C H 0.4277 0.7167 0.8001 0.091 Uiso 1 1 calc R . .
C81 C -0.1149(5) 0.7841(3) -0.1979(2) 0.0474(13) Uani 1 1 d . . .
H81D H -0.1952 0.8075 -0.1822 0.071 Uiso 1 1 calc R . .
H81E H -0.0678 0.7604 -0.1617 0.071 Uiso 1 1 calc R . .
H81F H -0.1394 0.7480 -0.2308 0.071 Uiso 1 1 calc R . .
C82 C 0.0956(5) 0.8087(3) -0.2519(2) 0.0445(12) Uani 1 1 d . . .
H82D H 0.1488 0.8478 -0.2700 0.067 Uiso 1 1 calc R . .
H82E H 0.0746 0.7732 -0.2858 0.067 Uiso 1 1 calc R . .
H82F H 0.1460 0.7851 -0.2167 0.067 Uiso 1 1 calc R . .
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'
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
O2 Ru1 O1 79.05(11) . .
O2 Ru1 O5 179.06(14) . .
O1 Ru1 O5 100.47(12) . .
O2 Ru1 O6 101.30(11) . .
O1 Ru1 O6 179.63(11) . .
O5 Ru1 O6 79.18(11) . .
O2 Ru1 P2 90.30(8) . .
O1 Ru1 P2 87.91(8) . .
O5 Ru1 P2 88.87(8) . .
O6 Ru1 P2 92.18(8) . .
O2 Ru1 P1 90.77(8) . .
O1 Ru1 P1 91.03(7) . .
O5 Ru1 P1 90.05(8) . .
O6 Ru1 P1 88.87(8) . .
P2 Ru1 P1 178.32(4) . .
O10 Ru2 O14 100.08(10) . .
O10 Ru2 O13 178.47(14) . .
O14 Ru2 O13 79.27(10) . .
O10 Ru2 O9 79.37(10) . .
O14 Ru2 O9 179.42(11) . .
O13 Ru2 O9 101.29(10) . .
O10 Ru2 P4 91.30(8) . .
O14 Ru2 P4 91.63(8) . .
O13 Ru2 P4 87.34(8) . .
O9 Ru2 P4 88.56(8) . .
O10 Ru2 P3 89.33(8) . .
O14 Ru2 P3 86.75(8) . .
O13 Ru2 P3 92.01(8) . .
O9 Ru2 P3 93.06(8) . .
P4 Ru2 P3 178.34(4) . .
C11 P1 C5 105.23(17) . .
C11 P1 C17 100.94(18) . .
C5 P1 C17 105.81(18) . .
C11 P1 Ru1 116.64(13) . .
C5 P1 Ru1 110.61(12) . .
C17 P1 Ru1 116.39(12) . .
C29 P2 C23 106.70(18) . .
C29 P2 C35 100.35(18) . .
C23 P2 C35 105.70(18) . .
C29 P2 Ru1 114.62(13) . .
C23 P2 Ru1 111.18(12) . .
C35 P2 Ru1 117.17(12) . .
C57 P3 C51 104.67(17) . .
C57 P3 C45 99.31(17) . .
C51 P3 C45 108.67(18) . .
C57 P3 Ru2 115.00(13) . .
C51 P3 Ru2 109.33(12) . .
C45 P3 Ru2 118.67(12) . .
C69 P4 C63 103.37(17) . .
C69 P4 C75 110.64(18) . .
C63 P4 C75 101.16(17) . .
C69 P4 Ru2 110.20(12) . .
C63 P4 Ru2 115.54(13) . .
C75 P4 Ru2 115.07(12) . .
C1 O1 Ru1 117.1(2) . .
C2 O2 Ru1 116.4(3) . .
C3 O5 Ru1 116.2(3) . .
C4 O6 Ru1 116.5(2) . .
C41 O9 Ru2 116.5(2) . .
C42 O10 Ru2 116.0(2) . .
C43 O13 Ru2 116.5(2) . .
C44 O14 Ru2 116.5(2) . .
C83 N2 C84 113.9(4) . .
C83 N2 H4N 113(4) . .
C84 N2 H4N 106(4) . .
C83 N2 H3N 106(4) . .
C84 N2 H3N 118(4) . .
H4N N2 H3N 99(4) . .
C81 N1 C82 113.7(4) . .
C81 N1 H1N 105(3) . .
C82 N1 H1N 116(3) . .
C81 N1 H2N 116(4) . .
C82 N1 H2N 106(3) . .
H1N N1 H2N 100(3) . .
O3 C1 O1 126.4(4) . .
O3 C1 C2 120.5(4) . .
O1 C1 C2 113.0(3) . .
O4 C2 O2 125.0(4) . .
O4 C2 C1 121.1(4) . .
O2 C2 C1 114.0(3) . .
O7 C3 O5 123.8(4) . .
O7 C3 C4 122.1(4) . .
O5 C3 C4 114.1(4) . .
O8 C4 O6 126.0(4) . .
O8 C4 C3 120.7(4) . .
O6 C4 C3 113.3(4) . .
C6 C5 C10 118.0(4) . .
C6 C5 P1 123.2(3) . .
C10 C5 P1 118.7(3) . .
C5 C6 C7 120.6(4) . .
C5 C6 H6A 119.7 . .
C7 C6 H6A 119.7 . .
C8 C7 C6 119.8(4) . .
C8 C7 H7A 120.1 . .
C6 C7 H7A 120.1 . .
C7 C8 C9 120.8(4) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
C10 C9 C8 119.6(4) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
C9 C10 C5 121.0(4) . .
C9 C10 H10A 119.5 . .
C5 C10 H10A 119.5 . .
C12 C11 C16 118.6(4) . .
C12 C11 P1 119.9(3) . .
C16 C11 P1 121.4(3) . .
C11 C12 C13 120.8(4) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C14 C13 C12 119.9(4) . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C15 C14 C13 119.9(4) . .
C15 C14 H14A 120.1 . .
C13 C14 H14A 120.1 . .
C14 C15 C16 120.9(4) . .
C14 C15 H15A 119.5 . .
C16 C15 H15A 119.5 . .
C15 C16 C11 119.9(4) . .
C15 C16 H16A 120.0 . .
C11 C16 H16A 120.0 . .
C18 C17 C22 119.5(4) . .
C18 C17 P1 124.0(3) . .
C22 C17 P1 116.5(3) . .
C17 C18 C19 119.8(5) . .
C17 C18 H18A 120.1 . .
C19 C18 H18A 120.1 . .
C20 C19 C18 120.4(5) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
C21 C20 C19 120.2(4) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
C20 C21 C22 120.2(5) . .
C20 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C21 C22 C17 120.0(4) . .
C21 C22 H22A 120.0 . .
C17 C22 H22A 120.0 . .
C24 C23 C28 118.5(4) . .
C24 C23 P2 118.3(3) . .
C28 C23 P2 123.2(3) . .
C25 C24 C23 121.4(4) . .
C25 C24 H24A 119.3 . .
C23 C24 H24A 119.3 . .
C24 C25 C26 120.4(5) . .
C24 C25 H25A 119.8 . .
C26 C25 H25A 119.8 . .
C25 C26 C27 120.0(4) . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C26 C27 C28 120.2(5) . .
C26 C27 H27A 119.9 . .
C28 C27 H27A 119.9 . .
C27 C28 C23 119.4(4) . .
C27 C28 H28A 120.3 . .
C23 C28 H28A 120.3 . .
C34 C29 C30 118.7(4) . .
C34 C29 P2 121.0(3) . .
C30 C29 P2 120.3(3) . .
C31 C30 C29 120.9(4) . .
C31 C30 H30A 119.6 . .
C29 C30 H30A 119.6 . .
C30 C31 C32 120.0(4) . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C33 C32 C31 119.9(4) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 120.2(4) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C29 C34 C33 120.3(4) . .
C29 C34 H34A 119.8 . .
C33 C34 H34A 119.8 . .
C40 C35 C36 118.8(4) . .
C40 C35 P2 124.2(3) . .
C36 C35 P2 117.1(3) . .
C37 C36 C35 120.6(4) . .
C37 C36 H36A 119.7 . .
C35 C36 H36A 119.7 . .
C38 C37 C36 119.6(5) . .
C38 C37 H37A 120.2 . .
C36 C37 H37A 120.2 . .
C37 C38 C39 121.3(4) . .
C37 C38 H38A 119.3 . .
C39 C38 H38A 119.3 . .
C38 C39 C40 118.8(4) . .
C38 C39 H39A 120.6 . .
C40 C39 H39A 120.6 . .
C35 C40 C39 120.9(4) . .
C35 C40 H40A 119.6 . .
C39 C40 H40A 119.6 . .
O11 C41 O9 126.5(4) . .
O11 C41 C42 120.9(4) . .
O9 C41 C42 112.6(3) . .
O12 C42 O10 125.1(4) . .
O12 C42 C41 119.6(4) . .
O10 C42 C41 115.2(3) . .
O15 C43 O13 125.1(4) . .
O15 C43 C44 120.7(4) . .
O13 C43 C44 114.1(3) . .
O16 C44 O14 125.9(4) . .
O16 C44 C43 120.6(3) . .
O14 C44 C43 113.5(3) . .
C50 C45 C46 118.4(4) . .
C50 C45 P3 126.1(3) . .
C46 C45 P3 115.4(3) . .
C47 C46 C45 121.1(4) . .
C47 C46 H46A 119.5 . .
C45 C46 H46A 119.5 . .
C46 C47 C48 120.0(4) . .
C46 C47 H47A 120.0 . .
C48 C47 H47A 120.0 . .
C49 C48 C47 119.7(4) . .
C49 C48 H48A 120.1 . .
C47 C48 H48A 120.1 . .
C48 C49 C50 120.2(4) . .
C48 C49 H49A 119.9 . .
C50 C49 H49A 119.9 . .
C45 C50 C49 120.5(4) . .
C45 C50 H50A 119.8 . .
C49 C50 H50A 119.8 . .
C52 C51 C56 118.9(4) . .
C52 C51 P3 120.6(3) . .
C56 C51 P3 119.5(3) . .
C51 C52 C53 119.8(4) . .
C51 C52 H52A 120.1 . .
C53 C52 H52A 120.1 . .
C54 C53 C52 120.5(4) . .
C54 C53 H53A 119.7 . .
C52 C53 H53A 119.7 . .
C53 C54 C55 120.2(4) . .
C53 C54 H54A 119.9 . .
C55 C54 H54A 119.9 . .
C54 C55 C56 120.5(5) . .
C54 C55 H55A 119.7 . .
C56 C55 H55A 119.7 . .
C55 C56 C51 120.0(4) . .
C55 C56 H56A 120.0 . .
C51 C56 H56A 120.0 . .
C58 C57 C62 118.7(3) . .
C58 C57 P3 119.5(3) . .
C62 C57 P3 121.8(3) . .
C59 C58 C57 120.5(4) . .
C59 C58 H58A 119.7 . .
C57 C58 H58A 119.7 . .
C60 C59 C58 120.7(4) . .
C60 C59 H59A 119.6 . .
C58 C59 H59A 119.6 . .
C61 C60 C59 119.3(4) . .
C61 C60 H60A 120.3 . .
C59 C60 H60A 120.3 . .
C60 C61 C62 120.7(4) . .
C60 C61 H61A 119.7 . .
C62 C61 H61A 119.7 . .
C57 C62 C61 120.1(3) . .
C57 C62 H62A 120.0 . .
C61 C62 H62A 120.0 . .
C64 C63 C68 119.3(3) . .
C64 C63 P4 121.4(3) . .
C68 C63 P4 119.3(3) . .
C63 C64 C65 119.9(3) . .
C63 C64 H64A 120.0 . .
C65 C64 H64A 120.0 . .
C66 C65 C64 120.6(4) . .
C66 C65 H65A 119.7 . .
C64 C65 H65A 119.7 . .
C65 C66 C67 119.7(3) . .
C65 C66 H66A 120.1 . .
C67 C66 H66A 120.1 . .
C68 C67 C66 120.1(4) . .
C68 C67 H67A 120.0 . .
C66 C67 H67A 120.0 . .
C67 C68 C63 120.4(4) . .
C67 C68 H68A 119.8 . .
C63 C68 H68A 119.8 . .
C74 C69 C70 117.4(4) . .
C74 C69 P4 122.0(3) . .
C70 C69 P4 119.6(3) . .
C71 C70 C69 121.1(4) . .
C71 C70 H70A 119.5 . .
C69 C70 H70A 119.5 . .
C72 C71 C70 121.0(5) . .
C72 C71 H71A 119.5 . .
C70 C71 H71A 119.5 . .
C71 C72 C73 119.2(4) . .
C71 C72 H72A 120.4 . .
C73 C72 H72A 120.4 . .
C72 C73 C74 121.1(4) . .
C72 C73 H73A 119.5 . .
C74 C73 H73A 119.5 . .
C73 C74 C69 120.2(4) . .
C73 C74 H74A 119.9 . .
C69 C74 H74A 119.9 . .
C76 C75 C80 117.2(4) . .
C76 C75 P4 117.6(3) . .
C80 C75 P4 125.2(3) . .
C75 C76 C77 121.2(4) . .
C75 C76 H76A 119.4 . .
C77 C76 H76A 119.4 . .
C78 C77 C76 120.6(5) . .
C78 C77 H77A 119.7 . .
C76 C77 H77A 119.7 . .
C77 C78 C79 119.8(5) . .
C77 C78 H78A 120.1 . .
C79 C78 H78A 120.1 . .
C78 C79 C80 120.2(5) . .
C78 C79 H79A 119.9 . .
C80 C79 H79A 119.9 . .
C75 C80 C79 120.9(4) . .
C75 C80 H80A 119.5 . .
C79 C80 H80A 119.5 . .
N2 C83 H83A 109.5 . .
N2 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
N2 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
N2 C84 H84A 109.5 . .
N2 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
N2 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
N1 C81 H81D 109.5 . .
N1 C81 H81E 109.5 . .
H81D C81 H81E 109.5 . .
N1 C81 H81F 109.5 . .
H81D C81 H81F 109.5 . .
H81E C81 H81F 109.5 . .
N1 C82 H82D 109.5 . .
N1 C82 H82E 109.5 . .
H82D C82 H82E 109.5 . .
N1 C82 H82F 109.5 . .
H82D C82 H82F 109.5 . .
H82E C82 H82F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O2 2.027(3) .
Ru1 O1 2.028(3) .
Ru1 O5 2.032(2) .
Ru1 O6 2.035(3) .
Ru1 P2 2.3968(10) .
Ru1 P1 2.3998(10) .
Ru2 O10 2.028(2) .
Ru2 O14 2.031(3) .
Ru2 O13 2.032(2) .
Ru2 O9 2.041(2) .
Ru2 P4 2.3877(10) .
Ru2 P3 2.4072(10) .
P1 C11 1.816(4) .
P1 C5 1.816(4) .
P1 C17 1.842(4) .
P2 C29 1.813(4) .
P2 C23 1.817(4) .
P2 C35 1.838(4) .
P3 C57 1.820(4) .
P3 C51 1.821(4) .
P3 C45 1.829(4) .
P4 C69 1.819(4) .
P4 C63 1.821(3) .
P4 C75 1.828(4) .
O1 C1 1.283(4) .
O2 C2 1.285(5) .
O3 C1 1.220(5) .
O4 C2 1.233(5) .
O5 C3 1.298(5) .
O6 C4 1.302(4) .
O7 C3 1.213(5) .
O8 C4 1.207(5) .
O9 C41 1.300(4) .
O10 C42 1.283(5) .
O11 C41 1.214(5) .
O12 C42 1.231(5) .
O13 C43 1.286(5) .
O14 C44 1.297(4) .
O15 C43 1.217(5) .
O16 C44 1.221(4) .
N2 C83 1.454(6) .
N2 C84 1.459(6) .
N2 H4N 0.86(2) .
N2 H3N 0.86(2) .
N1 C81 1.466(6) .
N1 C82 1.474(6) .
N1 H1N 0.86(2) .
N1 H2N 0.86(2) .
C1 C2 1.556(6) .
C3 C4 1.546(6) .
C5 C6 1.388(5) .
C5 C10 1.402(5) .
C6 C7 1.389(6) .
C6 H6A 0.9500 .
C7 C8 1.362(7) .
C7 H7A 0.9500 .
C8 C9 1.384(6) .
C8 H8A 0.9500 .
C9 C10 1.369(6) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.388(5) .
C11 C16 1.395(6) .
C12 C13 1.390(6) .
C12 H12A 0.9500 .
C13 C14 1.378(6) .
C13 H13A 0.9500 .
C14 C15 1.368(6) .
C14 H14A 0.9500 .
C15 C16 1.389(6) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C18 1.382(6) .
C17 C22 1.400(6) .
C18 C19 1.392(6) .
C18 H18A 0.9500 .
C19 C20 1.378(8) .
C19 H19A 0.9500 .
C20 C21 1.374(7) .
C20 H20A 0.9500 .
C21 C22 1.383(6) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 C24 1.394(6) .
C23 C28 1.400(5) .
C24 C25 1.359(6) .
C24 H24A 0.9500 .
C25 C26 1.369(7) .
C25 H25A 0.9500 .
C26 C27 1.388(7) .
C26 H26A 0.9500 .
C27 C28 1.390(6) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C34 1.387(6) .
C29 C30 1.395(5) .
C30 C31 1.379(6) .
C30 H30A 0.9500 .
C31 C32 1.382(6) .
C31 H31A 0.9500 .
C32 C33 1.380(6) .
C32 H32A 0.9500 .
C33 C34 1.389(6) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C40 1.380(5) .
C35 C36 1.394(6) .
C36 C37 1.391(6) .
C36 H36A 0.9500 .
C37 C38 1.371(7) .
C37 H37A 0.9500 .
C38 C39 1.372(7) .
C38 H38A 0.9500 .
C39 C40 1.409(6) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
C41 C42 1.551(5) .
C43 C44 1.549(5) .
C45 C50 1.379(6) .
C45 C46 1.392(5) .
C46 C47 1.378(6) .
C46 H46A 0.9500 .
C47 C48 1.381(7) .
C47 H47A 0.9500 .
C48 C49 1.370(6) .
C48 H48A 0.9500 .
C49 C50 1.399(6) .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
C51 C52 1.387(5) .
C51 C56 1.396(6) .
C52 C53 1.399(6) .
C52 H52A 0.9500 .
C53 C54 1.361(7) .
C53 H53A 0.9500 .
C54 C55 1.367(7) .
C54 H54A 0.9500 .
C55 C56 1.387(6) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C57 C58 1.390(5) .
C57 C62 1.391(5) .
C58 C59 1.381(5) .
C58 H58A 0.9500 .
C59 C60 1.379(6) .
C59 H59A 0.9500 .
C60 C61 1.370(6) .
C60 H60A 0.9500 .
C61 C62 1.396(5) .
C61 H61A 0.9500 .
C62 H62A 0.9500 .
C63 C64 1.383(5) .
C63 C68 1.399(5) .
C64 C65 1.396(5) .
C64 H64A 0.9500 .
C65 C66 1.374(5) .
C65 H65A 0.9500 .
C66 C67 1.393(6) .
C66 H66A 0.9500 .
C67 C68 1.381(5) .
C67 H67A 0.9500 .
C68 H68A 0.9500 .
C69 C74 1.395(5) .
C69 C70 1.398(5) .
C70 C71 1.379(5) .
C70 H70A 0.9500 .
C71 C72 1.360(7) .
C71 H71A 0.9500 .
C72 C73 1.372(7) .
C72 H72A 0.9500 .
C73 C74 1.390(6) .
C73 H73A 0.9500 .
C74 H74A 0.9500 .
C75 C76 1.380(5) .
C75 C80 1.386(6) .
C76 C77 1.396(6) .
C76 H76A 0.9500 .
C77 C78 1.339(7) .
C77 H77A 0.9500 .
C78 C79 1.374(7) .
C78 H78A 0.9500 .
C79 C80 1.388(7) .
C79 H79A 0.9500 .
C80 H80A 0.9500 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C81 H81D 0.9800 .
C81 H81E 0.9800 .
C81 H81F 0.9800 .
C82 H82D 0.9800 .
C82 H82E 0.9800 .
C82 H82F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O4 0.86(2) 1.93(3) 2.785(5) 175(4) .
N1 H2N O12 0.86(2) 1.96(4) 2.718(5) 145(5) 2
N2 H4N O15 0.86(2) 2.03(4) 2.738(5) 139(5) .
N2 H3N O7 0.86(2) 2.01(4) 2.783(5) 149(5) 2_646
