#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:55:54 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705308.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_7705308
loop_
_publ_author_name
'Gallardo-Villagrán, Manuel'
'Rivada-Wheelaghan, Orestes'
'Rahaman, S. M. Wahidur'
'Fayzullin, Robert R.'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Proton-responsive naphthyridinone-based RuII complexes and
 their reactivity with water and alcohols.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12756
_journal_page_last               12766
_journal_paper_doi               10.1039/d0dt02505d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C32 H48 N4 O4 P2 Ru, 4.732(C H4 O)'
_chemical_formula_sum            'C36.73 H66.93 N4 O8.73 P2 Ru'
_chemical_formula_weight         867.39
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-14 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7465(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.71671(13)
_cell_length_b                   13.94222(15)
_cell_length_c                   25.5940(3)
_cell_measurement_reflns_used    81696
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      33.5740
_cell_measurement_theta_min      2.8080
_cell_volume                     4166.62(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009); enCIFer (Allen, 2004)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009); ORTEP-3 (Farrugia, 2012);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            223268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.150
_diffrn_reflns_theta_min         2.275
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             1837
_exptl_crystal_recrystallization_method
'from a concentrated methanol solution at -20 °C'
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         14635
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0350P)²+3.1779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13266
_reflns_number_total             14635
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02505d2.cif
_cod_data_source_block           jk440
_cod_depositor_comments
'Adding full bibliography for 7705307--7705310.cif.'
_cod_original_cell_volume        4166.61(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705308
_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   0.930
_shelx_estimated_absorpt_t_max   0.969
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 0.19870(2) 0.28835(2) 0.63066(2) 0.01175(3) Uani 1 1 d . . . . .
P1 P 0.17285(3) 0.13276(2) 0.60716(2) 0.01288(6) Uani 1 1 d . . . . .
P2 P 0.01094(3) 0.32555(2) 0.62558(2) 0.01310(6) Uani 1 1 d . . . . .
O1 O 0.34721(11) 0.61519(8) 0.57124(4) 0.0244(2) Uani 1 1 d . . . . .
O2 O 0.55492(11) 0.28932(10) 0.76354(6) 0.0361(3) Uani 1 1 d . . . . .
O3 O 0.23708(9) 0.43778(7) 0.64977(4) 0.01683(18) Uani 1 1 d D . . . .
H3 H 0.258(2) 0.4524(19) 0.6189(7) 0.049(7) Uiso 1 1 d D . . . .
C3 C 0.30925(14) 0.47736(11) 0.69163(6) 0.0256(3) Uani 1 1 d . . . . .
H3A H 0.321583 0.545643 0.684971 0.038 Uiso 1 1 calc R U . . .
H3B H 0.383024 0.443839 0.694262 0.038 Uiso 1 1 calc R U . . .
H3C H 0.272948 0.469890 0.724535 0.038 Uiso 1 1 calc R U . . .
O4 O 0.38493(8) 0.26589(8) 0.64249(4) 0.01897(19) Uani 1 1 d D . . . .
H4 H 0.387(2) 0.273(2) 0.6776(6) 0.053(8) Uiso 1 1 d D . . . .
C4 C 0.47257(13) 0.31768(12) 0.61955(7) 0.0254(3) Uani 1 1 d . . . . .
H4A H 0.477056 0.296256 0.583306 0.038 Uiso 1 1 calc R U . . .
H4B H 0.546126 0.306099 0.639662 0.038 Uiso 1 1 calc R U . . .
H4C H 0.454959 0.386378 0.619858 0.038 Uiso 1 1 calc R U . . .
N11 N 0.22330(9) 0.30417(8) 0.54769(4) 0.01336(19) Uani 1 1 d . . . . .
N12 N 0.28838(10) 0.46195(8) 0.55770(5) 0.0159(2) Uani 1 1 d . . . . .
N21 N 0.17109(10) 0.26910(8) 0.71288(4) 0.0155(2) Uani 1 1 d . . . . .
N22 N 0.36610(11) 0.27185(9) 0.73974(5) 0.0208(2) Uani 1 1 d . . . . .
C11 C 0.14283(11) 0.14173(9) 0.53580(5) 0.0150(2) Uani 1 1 d . . . . .
H11A H 0.172331 0.083874 0.518983 0.018 Uiso 1 1 calc R U . . .
H11B H 0.058981 0.144477 0.527077 0.018 Uiso 1 1 calc R U . . .
C12 C 0.19747(11) 0.22940(9) 0.51466(5) 0.0143(2) Uani 1 1 d . . . . .
C13 C 0.21488(12) 0.23102(10) 0.46116(5) 0.0174(2) Uani 1 1 d . . . . .
H13 H 0.194016 0.177160 0.439720 0.021 Uiso 1 1 calc R U . . .
C14 C 0.26224(12) 0.31072(10) 0.43970(5) 0.0184(2) Uani 1 1 d . . . . .
H14 H 0.274883 0.312566 0.403525 0.022 Uiso 1 1 calc R U . . .
C15 C 0.29131(11) 0.38886(10) 0.47232(5) 0.0157(2) Uani 1 1 d . . . . .
C16 C 0.34480(12) 0.47368(10) 0.45427(6) 0.0191(2) Uani 1 1 d . . . . .
H16 H 0.364062 0.477553 0.418998 0.023 Uiso 1 1 calc R U . . .
C17 C 0.36801(12) 0.54828(10) 0.48724(6) 0.0189(2) Uani 1 1 d . . . . .
H17 H 0.406216 0.603335 0.475478 0.023 Uiso 1 1 calc R U . . .
C18 C 0.33462(12) 0.54432(10) 0.54058(6) 0.0178(2) Uani 1 1 d . . . . .
C19 C 0.26799(11) 0.38554(9) 0.52583(5) 0.0138(2) Uani 1 1 d . . . . .
C21 C -0.03496(12) 0.26783(10) 0.68472(5) 0.0177(2) Uani 1 1 d . . . . .
H21A H -0.099002 0.304663 0.697779 0.021 Uiso 1 1 calc R U . . .
H21B H -0.062835 0.202257 0.676009 0.021 Uiso 1 1 calc R U . . .
C22 C 0.06195(12) 0.26265(10) 0.72671(5) 0.0180(2) Uani 1 1 d . . . . .
C23 C 0.03430(15) 0.24749(12) 0.77827(6) 0.0258(3) Uani 1 1 d . . . . .
H23 H -0.043588 0.242403 0.785675 0.031 Uiso 1 1 calc R U . . .
C24 C 0.11972(17) 0.23999(13) 0.81806(6) 0.0286(3) Uani 1 1 d . . . . .
H24 H 0.102007 0.228961 0.853113 0.034 Uiso 1 1 calc R U . . .
C25 C 0.23305(15) 0.24888(11) 0.80597(6) 0.0236(3) Uani 1 1 d . . . . .
C26 C 0.32836(17) 0.24236(12) 0.84486(6) 0.0303(4) Uani 1 1 d . . . . .
H26 H 0.315513 0.229980 0.880404 0.036 Uiso 1 1 calc R U . . .
C27 C 0.43536(17) 0.25373(12) 0.83109(7) 0.0314(4) Uani 1 1 d . . . . .
H27 H 0.498218 0.249771 0.856942 0.038 Uiso 1 1 calc R U . . .
C28 C 0.45554(15) 0.27204(11) 0.77694(7) 0.0263(3) Uani 1 1 d . . . . .
C29 C 0.25761(13) 0.26291(10) 0.75319(5) 0.0184(2) Uani 1 1 d . . . . .
C31 C 0.05280(11) 0.05418(9) 0.62447(5) 0.0156(2) Uani 1 1 d . . . . .
H31 H -0.017760 0.094816 0.621118 0.019 Uiso 1 1 calc R U . . .
C32 C 0.06639(13) 0.01930(11) 0.68153(6) 0.0206(3) Uani 1 1 d . . . . .
H32A H 0.124592 -0.031286 0.685101 0.031 Uiso 1 1 calc R U . . .
H32B H -0.006863 -0.006123 0.691307 0.031 Uiso 1 1 calc R U . . .
H32C H 0.090125 0.073025 0.704618 0.031 Uiso 1 1 calc R U . . .
C33 C 0.02958(13) -0.03088(10) 0.58691(6) 0.0199(3) Uani 1 1 d . . . . .
H33A H 0.008276 -0.006827 0.551466 0.030 Uiso 1 1 calc R U . . .
H33B H -0.033117 -0.069761 0.598660 0.030 Uiso 1 1 calc R U . . .
H33C H 0.098776 -0.070311 0.586660 0.030 Uiso 1 1 calc R U . . .
C41 C 0.29767(12) 0.04930(10) 0.61594(6) 0.0190(3) Uani 1 1 d . . . . .
H41 H 0.267787 -0.016551 0.607453 0.023 Uiso 1 1 calc R U . . .
C42 C 0.35250(14) 0.04607(12) 0.67286(7) 0.0263(3) Uani 1 1 d . . . . .
H42A H 0.396746 0.104822 0.680389 0.039 Uiso 1 1 calc R U . . .
H42B H 0.403353 -0.009661 0.677267 0.039 Uiso 1 1 calc R U . . .
H42C H 0.292200 0.040999 0.697068 0.039 Uiso 1 1 calc R U . . .
C43 C 0.38894(13) 0.07046(12) 0.57796(7) 0.0250(3) Uani 1 1 d . . . . .
H43A H 0.355615 0.062746 0.541812 0.037 Uiso 1 1 calc R U . . .
H43B H 0.453074 0.025775 0.584583 0.037 Uiso 1 1 calc R U . . .
H43C H 0.416519 0.136400 0.583207 0.037 Uiso 1 1 calc R U . . .
C51 C -0.03419(12) 0.45280(10) 0.63310(6) 0.0184(2) Uani 1 1 d . . . . .
H51 H -0.119569 0.453237 0.626823 0.022 Uiso 1 1 calc R U . . .
C52 C 0.01033(14) 0.52124(11) 0.59215(6) 0.0234(3) Uani 1 1 d . . . . .
H52A H 0.091304 0.535527 0.601604 0.035 Uiso 1 1 calc R U . . .
H52B H -0.033979 0.580917 0.591251 0.035 Uiso 1 1 calc R U . . .
H52C H 0.001995 0.490819 0.557521 0.035 Uiso 1 1 calc R U . . .
C53 C -0.00664(14) 0.49249(11) 0.68866(6) 0.0248(3) Uani 1 1 d . . . . .
H53A H -0.040845 0.450891 0.713997 0.037 Uiso 1 1 calc R U . . .
H53B H -0.038072 0.557382 0.690802 0.037 Uiso 1 1 calc R U . . .
H53C H 0.076576 0.494547 0.696664 0.037 Uiso 1 1 calc R U . . .
C61 C -0.09638(11) 0.27915(10) 0.57428(5) 0.0154(2) Uani 1 1 d . . . . .
H61 H -0.078447 0.209612 0.569986 0.018 Uiso 1 1 calc R U . . .
C62 C -0.08792(12) 0.32548(11) 0.52030(6) 0.0205(3) Uani 1 1 d . . . . .
H62A H -0.119406 0.390591 0.520471 0.031 Uiso 1 1 calc R U . . .
H62B H -0.131502 0.287186 0.493437 0.031 Uiso 1 1 calc R U . . .
H62C H -0.007470 0.328233 0.512551 0.031 Uiso 1 1 calc R U . . .
C63 C -0.21976(12) 0.28356(11) 0.59055(6) 0.0202(3) Uani 1 1 d . . . . .
H63A H -0.225446 0.245383 0.622376 0.030 Uiso 1 1 calc R U . . .
H63B H -0.272400 0.257776 0.562243 0.030 Uiso 1 1 calc R U . . .
H63C H -0.240033 0.350324 0.597380 0.030 Uiso 1 1 calc R U . . .
O5 O 0.21006(10) 0.92389(8) 0.48388(5) 0.0250(2) Uani 1 1 d D . . . .
H5 H 0.2496(19) 0.8824(15) 0.5019(8) 0.037(6) Uiso 1 1 d D . . . .
C5 C 0.27549(15) 0.95663(12) 0.44343(6) 0.0262(3) Uani 1 1 d D . . . .
H5A H 0.224074 0.975430 0.413003 0.039 Uiso 1 1 calc R U . . .
H5B H 0.326214 0.905137 0.433365 0.039 Uiso 1 1 calc R U . . .
H5C H 0.321520 1.012017 0.455887 0.039 Uiso 1 1 calc R U . . .
O6 O 0.35543(10) 0.79484(8) 0.53830(5) 0.0255(2) Uani 1 1 d D . . . .
H6 H 0.349(2) 0.7361(11) 0.5463(9) 0.037(6) Uiso 1 1 d D . . . .
C6 C 0.47347(15) 0.81508(14) 0.53769(8) 0.0324(4) Uani 1 1 d D . . . .
H6A H 0.508913 0.767757 0.515792 0.049 Uiso 1 1 calc R U . . .
H6B H 0.510003 0.812075 0.573510 0.049 Uiso 1 1 calc R U . . .
H6C H 0.483373 0.879438 0.523353 0.049 Uiso 1 1 calc R U . . .
O7 O 0.71836(15) 0.19020(14) 0.72787(8) 0.0333(5) Uani 0.732(4) 1 d D . P . .
H7 H 0.665030 0.224052 0.737896 0.050 Uiso 0.732(4) 1 calc DR U P . .
C7 C 0.6719(2) 0.11513(17) 0.69579(9) 0.0271(5) Uani 0.732(4) 1 d . . P . .
H7A H 0.622639 0.142091 0.666618 0.041 Uiso 0.732(4) 1 calc R U P . .
H7B H 0.626609 0.072645 0.716521 0.041 Uiso 0.732(4) 1 calc R U P . .
H7C H 0.734139 0.078539 0.681958 0.041 Uiso 0.732(4) 1 calc R U P . .
O81 O 0.69086(13) 0.38886(13) 0.83898(7) 0.0287(5) Uani 0.737(4) 1 d D U P A 1
H81 H 0.650(3) 0.355(2) 0.8155(11) 0.047(10) Uiso 0.737(4) 1 d D . P A 1
C81 C 0.8044(3) 0.3662(3) 0.83000(19) 0.0264(7) Uani 0.737(4) 1 d D U P A 1
H81A H 0.816747 0.379107 0.793257 0.040 Uiso 0.737(4) 1 calc R U P A 1
H81B H 0.818652 0.298193 0.837670 0.040 Uiso 0.737(4) 1 calc R U P A 1
H81C H 0.856881 0.405518 0.852807 0.040 Uiso 0.737(4) 1 calc R U P A 1
O82 O 0.7593(6) 0.2752(5) 0.8206(3) 0.0527(18) Uani 0.263(4) 1 d D U P A 2
H82 H 0.706558 0.266675 0.796831 0.079 Uiso 0.263(4) 1 calc R U P A 2
C82 C 0.7815(14) 0.3749(8) 0.8266(9) 0.063(4) Uani 0.263(4) 1 d D U P A 2
H82A H 0.826043 0.397071 0.798156 0.095 Uiso 0.263(4) 1 calc R U P A 2
H82B H 0.824894 0.386530 0.860374 0.095 Uiso 0.263(4) 1 calc R U P A 2
H82C H 0.708764 0.409906 0.825306 0.095 Uiso 0.263(4) 1 calc R U P A 2
O91 O 0.7996(2) 0.0974(2) 0.82020(9) 0.0484(7) Uani 0.681(4) 1 d D U P B 1
H91 H 0.772(3) 0.132(2) 0.7922(10) 0.039(9) Uiso 0.681(4) 1 d D . P B 1
C91 C 0.8565(7) 0.0162(5) 0.8010(3) 0.071(2) Uani 0.681(4) 1 d D U P B 1
H91A H 0.800073 -0.026944 0.783053 0.107 Uiso 0.681(4) 1 calc R U P B 1
H91B H 0.897534 -0.017702 0.830418 0.107 Uiso 0.681(4) 1 calc R U P B 1
H91C H 0.911153 0.037267 0.776396 0.107 Uiso 0.681(4) 1 calc R U P B 1
O92 O 0.8054(5) -0.0820(4) 0.8041(2) 0.0577(17) Uani 0.319(4) 1 d D U P B 2
H92 H 0.837640 -0.114617 0.781929 0.087 Uiso 0.319(4) 1 calc R U P B 2
C92 C 0.8364(11) 0.0147(8) 0.7998(5) 0.045(2) Uani 0.319(4) 1 d D U P B 2
H92A H 0.838247 0.031568 0.762702 0.067 Uiso 0.319(4) 1 calc R U P B 2
H92B H 0.912275 0.024928 0.818004 0.067 Uiso 0.319(4) 1 calc R U P B 2
H92C H 0.780166 0.055093 0.815668 0.067 Uiso 0.319(4) 1 calc R U P B 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'
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
N21 Ru1 N11 178.39(4) . . ?
N21 Ru1 O3 86.86(4) . . ?
N11 Ru1 O3 94.61(4) . . ?
N21 Ru1 O4 94.28(4) . . ?
N11 Ru1 O4 86.49(4) . . ?
O3 Ru1 O4 85.49(4) . . ?
N21 Ru1 P2 82.04(3) . . ?
N11 Ru1 P2 97.34(3) . . ?
O3 Ru1 P2 88.58(3) . . ?
O4 Ru1 P2 173.19(3) . . ?
N21 Ru1 P1 96.41(3) . . ?
N11 Ru1 P1 82.16(3) . . ?
O3 Ru1 P1 175.04(3) . . ?
O4 Ru1 P1 90.54(3) . . ?
P2 Ru1 P1 95.550(13) . . ?
C11 P1 C31 100.97(6) . . ?
C11 P1 C41 104.24(6) . . ?
C31 P1 C41 101.76(6) . . ?
C11 P1 Ru1 102.09(4) . . ?
C31 P1 Ru1 125.90(5) . . ?
C41 P1 Ru1 118.59(5) . . ?
C21 P2 C61 101.71(6) . . ?
C21 P2 C51 103.13(7) . . ?
C61 P2 C51 102.89(6) . . ?
C21 P2 Ru1 101.70(5) . . ?
C61 P2 Ru1 124.14(5) . . ?
C51 P2 Ru1 119.77(5) . . ?
C3 O3 Ru1 129.77(9) . . ?
C3 O3 H3 113.5(18) . . ?
Ru1 O3 H3 95.1(18) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 Ru1 127.81(9) . . ?
C4 O4 H4 113.4(18) . . ?
Ru1 O4 H4 93.7(18) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 N11 C19 116.63(11) . . ?
C12 N11 Ru1 119.20(9) . . ?
C19 N11 Ru1 124.14(8) . . ?
C19 N12 C18 121.84(12) . . ?
C22 N21 C29 116.60(12) . . ?
C22 N21 Ru1 118.67(9) . . ?
C29 N21 Ru1 124.73(10) . . ?
C29 N22 C28 120.69(14) . . ?
C12 C11 P1 111.21(9) . . ?
C12 C11 H11A 109.4 . . ?
P1 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
P1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N11 C12 C13 123.52(12) . . ?
N11 C12 C11 118.64(11) . . ?
C13 C12 C11 117.79(11) . . ?
C14 C13 C12 119.93(13) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 118.51(13) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C19 119.61(12) . . ?
C14 C15 C16 122.85(13) . . ?
C19 C15 C16 117.54(12) . . ?
C17 C16 C15 120.28(13) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.10(13) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O1 C18 N12 119.36(13) . . ?
O1 C18 C17 121.86(13) . . ?
N12 C18 C17 118.77(12) . . ?
N12 C19 N11 117.10(12) . . ?
N12 C19 C15 121.22(12) . . ?
N11 C19 C15 121.69(12) . . ?
C22 C21 P2 110.88(10) . . ?
C22 C21 H21A 109.5 . . ?
P2 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N21 C22 C23 123.49(13) . . ?
N21 C22 C21 118.93(12) . . ?
C23 C22 C21 117.53(13) . . ?
C24 C23 C22 119.98(16) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 118.59(15) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C29 119.73(14) . . ?
C24 C25 C26 122.76(15) . . ?
C29 C25 C26 117.49(16) . . ?
C27 C26 C25 120.08(16) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.22(14) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
O2 C28 N22 119.05(17) . . ?
O2 C28 C27 121.36(15) . . ?
N22 C28 C27 119.59(16) . . ?
N22 C29 N21 116.74(13) . . ?
N22 C29 C25 121.69(13) . . ?
N21 C29 C25 121.57(14) . . ?
C32 C31 C33 110.47(11) . . ?
C32 C31 P1 113.04(9) . . ?
C33 C31 P1 113.74(10) . . ?
C32 C31 H31 106.3 . . ?
C33 C31 H31 106.3 . . ?
P1 C31 H31 106.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C43 C41 C42 110.28(12) . . ?
C43 C41 P1 112.60(10) . . ?
C42 C41 P1 113.10(10) . . ?
C43 C41 H41 106.8 . . ?
C42 C41 H41 106.8 . . ?
P1 C41 H41 106.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C53 C51 C52 110.49(12) . . ?
C53 C51 P2 113.50(10) . . ?
C52 C51 P2 113.83(10) . . ?
C53 C51 H51 106.1 . . ?
C52 C51 H51 106.1 . . ?
P2 C51 H51 106.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C61 C63 111.02(11) . . ?
C62 C61 P2 113.52(9) . . ?
C63 C61 P2 113.03(10) . . ?
C62 C61 H61 106.2 . . ?
C63 C61 H61 106.2 . . ?
P2 C61 H61 106.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C5 O5 H5 108.2(16) . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 H6 107.5(17) . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 O7 H7 109.5 . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C81 O81 H81 104(2) . . ?
O81 C81 H81A 109.5 . . ?
O81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 O82 H82 109.5 . . ?
O82 C82 H82A 109.5 . . ?
O82 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O82 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C91 O91 H91 107(2) . . ?
O91 C91 H91A 109.5 . . ?
O91 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
O91 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 O92 H92 109.5 . . ?
O92 C92 H92A 109.5 . . ?
O92 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O92 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 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 N21 2.1718(12) . ?
Ru1 N11 2.1778(11) . ?
Ru1 O3 2.1784(10) . ?
Ru1 O4 2.2004(10) . ?
Ru1 P2 2.2534(3) . ?
Ru1 P1 2.2648(3) . ?
P1 C11 1.8353(13) . ?
P1 C31 1.8651(14) . ?
P1 C41 1.8679(14) . ?
P2 C21 1.8338(14) . ?
P2 C61 1.8576(13) . ?
P2 C51 1.8658(14) . ?
O1 C18 1.2628(17) . ?
O2 C28 1.264(2) . ?
O3 C3 1.4204(17) . ?
O3 H3 0.872(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.4213(18) . ?
O4 H4 0.902(15) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N11 C12 1.3604(16) . ?
N11 C19 1.3866(17) . ?
N12 C19 1.3510(17) . ?
N12 C18 1.3578(18) . ?
N21 C22 1.3578(19) . ?
N21 C29 1.3880(17) . ?
N22 C29 1.350(2) . ?
N22 C28 1.3563(18) . ?
C11 C12 1.5014(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.4010(19) . ?
C13 C14 1.377(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3974(19) . ?
C14 H14 0.9500 . ?
C15 C19 1.4195(19) . ?
C15 C16 1.4327(19) . ?
C16 C17 1.353(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.452(2) . ?
C17 H17 0.9500 . ?
C21 C22 1.499(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.401(2) . ?
C23 C24 1.371(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C29 1.418(2) . ?
C25 C26 1.436(2) . ?
C26 C27 1.339(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.448(3) . ?
C27 H27 0.9500 . ?
C31 C32 1.5349(19) . ?
C31 C33 1.5367(19) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 C43 1.532(2) . ?
C41 C42 1.543(2) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 C53 1.535(2) . ?
C51 C52 1.540(2) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.536(2) . ?
C61 C63 1.5383(19) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O5 C5 1.414(2) . ?
O5 H5 0.852(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.413(2) . ?
O6 H6 0.849(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7 C7 1.411(3) . ?
O7 H7 0.8400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O81 C81 1.404(4) . ?
O81 H81 0.877(16) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O82 C82 1.420(9) . ?
O82 H82 0.8400 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O91 C91 1.422(7) . ?
O91 H91 0.903(16) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O92 C92 1.403(9) . ?
O92 H92 0.8400 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 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
_geom_hbond_publ_flag
O3 H3 N12 0.872(15) 1.639(15) 2.5022(16) 170(3) . yes
O4 H4 N22 0.902(15) 1.629(16) 2.5184(17) 168(3) . yes
O5 H5 O6 0.852(15) 1.925(15) 2.7723(16) 173(2) . yes
O6 H6 O1 0.849(15) 1.803(15) 2.6471(16) 172(2) . yes
O7 H7 O2 0.84 1.75 2.588(2) 175.4 . yes
O81^a H81^a O2 0.877(16) 1.896(17) 2.772(2) 176(4) . yes
O82^b H82^b O2 0.84 1.93 2.708(6) 153.1 . yes
O91^a H91^a O7 0.903(16) 1.894(17) 2.791(3) 172(3) . yes
O92^b H92^b O2 0.84 2.23 3.059(6) 168.9 2_646 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C11 C12 157.82(9) . . . . ?
C41 P1 C11 C12 -96.91(10) . . . . ?
Ru1 P1 C11 C12 27.10(10) . . . . ?
C19 N11 C12 C13 0.69(19) . . . . ?
Ru1 N11 C12 C13 -177.17(10) . . . . ?
C19 N11 C12 C11 -176.66(11) . . . . ?
Ru1 N11 C12 C11 5.48(15) . . . . ?
P1 C11 C12 N11 -22.82(15) . . . . ?
P1 C11 C12 C13 159.68(10) . . . . ?
N11 C12 C13 C14 1.1(2) . . . . ?
C11 C12 C13 C14 178.50(13) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C14 C15 C19 -2.1(2) . . . . ?
C13 C14 C15 C16 177.67(13) . . . . ?
C14 C15 C16 C17 178.08(14) . . . . ?
C19 C15 C16 C17 -2.1(2) . . . . ?
C15 C16 C17 C18 -2.5(2) . . . . ?
C19 N12 C18 O1 176.83(13) . . . . ?
C19 N12 C18 C17 -3.0(2) . . . . ?
C16 C17 C18 O1 -174.70(14) . . . . ?
C16 C17 C18 N12 5.2(2) . . . . ?
C18 N12 C19 N11 178.38(12) . . . . ?
C18 N12 C19 C15 -1.70(19) . . . . ?
C12 N11 C19 N12 176.66(11) . . . . ?
Ru1 N11 C19 N12 -5.59(16) . . . . ?
C12 N11 C19 C15 -3.25(18) . . . . ?
Ru1 N11 C19 C15 174.49(9) . . . . ?
C14 C15 C19 N12 -175.86(12) . . . . ?
C16 C15 C19 N12 4.35(19) . . . . ?
C14 C15 C19 N11 4.05(19) . . . . ?
C16 C15 C19 N11 -175.74(12) . . . . ?
C61 P2 C21 C22 157.60(10) . . . . ?
C51 P2 C21 C22 -96.00(11) . . . . ?
Ru1 P2 C21 C22 28.68(10) . . . . ?
C29 N21 C22 C23 -2.0(2) . . . . ?
Ru1 N21 C22 C23 178.11(12) . . . . ?
C29 N21 C22 C21 -179.35(12) . . . . ?
Ru1 N21 C22 C21 0.75(17) . . . . ?
P2 C21 C22 N21 -20.99(16) . . . . ?
P2 C21 C22 C23 161.49(12) . . . . ?
N21 C22 C23 C24 1.1(2) . . . . ?
C21 C22 C23 C24 178.53(15) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C29 -1.6(2) . . . . ?
C23 C24 C25 C26 179.83(16) . . . . ?
C24 C25 C26 C27 -178.43(16) . . . . ?
C29 C25 C26 C27 2.9(2) . . . . ?
C25 C26 C27 C28 -0.4(2) . . . . ?
C29 N22 C28 O2 -173.57(14) . . . . ?
C29 N22 C28 C27 5.7(2) . . . . ?
C26 C27 C28 O2 175.24(16) . . . . ?
C26 C27 C28 N22 -4.0(2) . . . . ?
C28 N22 C29 N21 176.32(13) . . . . ?
C28 N22 C29 C25 -3.0(2) . . . . ?
C22 N21 C29 N22 -178.29(12) . . . . ?
Ru1 N21 C29 N22 1.59(17) . . . . ?
C22 N21 C29 C25 1.07(19) . . . . ?
Ru1 N21 C29 C25 -179.05(10) . . . . ?
C24 C25 C29 N22 -179.98(14) . . . . ?
C26 C25 C29 N22 -1.3(2) . . . . ?
C24 C25 C29 N21 0.7(2) . . . . ?
C26 C25 C29 N21 179.35(13) . . . . ?
C11 P1 C31 C32 170.14(10) . . . . ?
C41 P1 C31 C32 62.91(11) . . . . ?
Ru1 P1 C31 C32 -76.05(11) . . . . ?
C11 P1 C31 C33 43.12(11) . . . . ?
C41 P1 C31 C33 -64.11(11) . . . . ?
Ru1 P1 C31 C33 156.93(8) . . . . ?
C11 P1 C41 C43 43.18(11) . . . . ?
C31 P1 C41 C43 147.86(10) . . . . ?
Ru1 P1 C41 C43 -69.43(11) . . . . ?
C11 P1 C41 C42 169.03(10) . . . . ?
C31 P1 C41 C42 -86.29(11) . . . . ?
Ru1 P1 C41 C42 56.42(12) . . . . ?
C21 P2 C51 C53 43.91(12) . . . . ?
C61 P2 C51 C53 149.40(11) . . . . ?
Ru1 P2 C51 C53 -68.02(12) . . . . ?
C21 P2 C51 C52 171.45(10) . . . . ?
C61 P2 C51 C52 -83.05(11) . . . . ?
Ru1 P2 C51 C52 59.52(11) . . . . ?
C21 P2 C61 C62 173.10(10) . . . . ?
C51 P2 C61 C62 66.51(11) . . . . ?
Ru1 P2 C61 C62 -73.89(11) . . . . ?
C21 P2 C61 C63 45.51(11) . . . . ?
C51 P2 C61 C63 -61.08(11) . . . . ?
Ru1 P2 C61 C63 158.51(8) . . . . ?
