#------------------------------------------------------------------------------
#$Date: 2019-11-24 22:30:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239609 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/68/4516881.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_4516881
loop_
_publ_author_name
'Furugori, Sogo'
'Kobayashi, Atsushi'
'Watanabe, Ayako'
'Yoshida, Masaki'
'Kato, Masako'
_publ_section_title
;
 Impact of Photosensitizing Multilayered Structure on
 Ruthenium(II)-Dye-Sensitized TiO₂-Nanoparticle Photocatalysts.
;
_journal_issue                   7
_journal_name_full               'ACS omega'
_journal_page_first              3901
_journal_page_last               3912
_journal_paper_doi               10.1021/acsomega.7b00566
_journal_volume                  2
_journal_year                    2017
_chemical_formula_moiety         'C30 H50 N6 O29 P6 Ru'
_chemical_formula_sum            'C30 H50 N6 O29 P6 Ru'
_chemical_formula_weight         1245.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.0831(17)
_cell_angle_beta                 96.7463(18)
_cell_angle_gamma                117.036(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5528(3)
_cell_length_b                   12.6752(3)
_cell_length_c                   20.7463(4)
_cell_measurement_reflns_used    16954
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.13
_cell_measurement_theta_min      4.15
_cell_volume                     2633.08(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33023
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.965
_exptl_absorpt_correction_T_max  0.10034
_exptl_absorpt_correction_T_min  0.02328
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1276.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.010
_exptl_crystal_size_rad          0.050
_refine_diff_density_max         2.02
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1740P)²+2.7350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7737
_reflns_number_total             9153
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ao7b00566_si_002.cif
_cod_data_source_block           RuP6
_cod_database_code               4516881
_shelxl_version_number           2014-3
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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
Ru1 Ru 0.27494(4) 0.92947(4) 0.21564(2) 0.04906(19) Uani 1 1 d . . .
P1 P 0.92675(16) 1.17037(15) 0.23098(8) 0.0578(4) Uani 1 1 d . . .
P2 P 0.52787(18) 0.80966(16) 0.48382(8) 0.0627(4) Uani 1 1 d . . .
P3 P 0.02194(18) 0.35581(15) 0.06493(9) 0.0630(4) Uani 1 1 d . . .
P4 P -0.37615(16) 0.66299(16) 0.20148(9) 0.0623(4) Uani 1 1 d . . .
P5 P 0.31807(16) 1.46245(14) 0.32860(8) 0.0575(4) Uani 1 1 d . . .
P6 P 0.21054(16) 1.15414(14) -0.04956(7) 0.0557(4) Uani 1 1 d . . .
O1 O 0.9536(4) 1.1337(4) 0.1645(2) 0.0620(10) Uani 1 1 d . . .
O2 O 0.9830(5) 1.1303(4) 0.2859(2) 0.0654(11) Uani 1 1 d . . .
O3 O 0.9763(5) 1.3077(4) 0.2472(3) 0.0684(12) Uani 1 1 d . . .
O4 O 0.6691(5) 0.8485(5) 0.4830(3) 0.0771(13) Uani 1 1 d . . .
O5 O 0.4421(5) 0.6744(4) 0.4836(2) 0.0739(13) Uani 1 1 d . . .
O6 O 0.5111(6) 0.8805(5) 0.5442(2) 0.0743(13) Uani 1 1 d . . .
O7 O 0.0875(5) 0.2953(4) 0.1039(2) 0.0649(11) Uani 1 1 d . . .
O8 O 0.0657(6) 0.3584(5) -0.0028(2) 0.0746(13) Uani 1 1 d . . .
O9 O -0.1244(5) 0.2998(4) 0.0604(3) 0.0784(14) Uani 1 1 d . . .
O10 O -0.4099(5) 0.6544(5) 0.2687(2) 0.0750(13) Uani 1 1 d . . .
O11 O -0.4157(5) 0.7496(5) 0.1714(3) 0.0727(13) Uani 1 1 d . . .
O12 O -0.4370(5) 0.5424(5) 0.1538(3) 0.0814(14) Uani 1 1 d . . .
O13 O 0.4227(5) 1.5219(4) 0.3919(2) 0.0705(12) Uani 1 1 d . . .
O14 O 0.3483(5) 1.5380(4) 0.2748(2) 0.0683(11) Uani 1 1 d . . .
O15 O 0.1800(5) 1.4315(4) 0.3400(2) 0.0699(12) Uani 1 1 d . . .
O16 O 0.3230(4) 1.1549(4) -0.0803(2) 0.0625(10) Uani 1 1 d . . .
O17 O 0.2182(5) 1.2738(4) -0.0288(2) 0.0667(11) Uani 1 1 d . . .
O18 O 0.0733(4) 1.0676(4) -0.0968(2) 0.0609(10) Uani 1 1 d . . .
O19 O -0.002(2) 1.556(2) 0.3369(19) 0.110(10) Uani 0.25 1 d . . P
O20 O 0.6000(6) 1.3524(5) 0.1791(5) 0.123(3) Uani 1 1 d . . .
O21 O 0.707(2) 1.3598(15) 0.3285(11) 0.146(7) Uani 0.5 1 d . . P
O22 O 0.4863(6) 0.8981(6) 0.0195(3) 0.0969(18) Uani 1 1 d . . .
O23 O 0.4127(11) 0.4893(10) 0.0241(9) 0.122(6) Uani 0.5 1 d . . P
O24 O 0.6667(7) 0.3223(8) 0.0505(4) 0.123(3) Uani 1 1 d . . .
O25 O 0.7526(9) 0.7500(13) 0.3857(5) 0.186(6) Uani 1 1 d . . .
O26 O 0.6583(9) 0.5041(9) 0.4304(5) 0.137(3) Uani 1 1 d . . .
O27 O 0.1385(18) 0.409(3) 0.4628(8) 0.26(2) Uani 0.5 1 d . . P
O28 O -0.0087(16) 0.1276(18) 0.4058(6) 0.124(6) Uani 0.5 1 d . . P
O29 O 0.1250(9) 0.0094(10) 0.4195(4) 0.141(3) Uani 1 1 d . . .
O30 O 0.7070(9) 0.2044(7) 0.4141(4) 0.120(2) Uani 1 1 d . . .
O31 O 0.9334(14) 0.348(2) 0.5116(8) 0.174(10) Uani 0.5 1 d . . P
O32 O 1.0075(12) 0.2297(14) 0.5998(7) 0.102(4) Uani 0.5 1 d . . P
O33 O -0.1686(18) 1.4300(15) 0.2518(8) 0.119(5) Uani 0.5 1 d . . P
O34 O -0.048(2) 1.644(3) 0.3552(15) 0.123(13) Uani 0.25 1 d . . P
N1 N 0.4752(5) 0.9991(4) 0.2126(2) 0.0485(10) Uani 1 1 d . . .
N2 N 0.3432(5) 0.8903(4) 0.3009(3) 0.0541(11) Uani 1 1 d . . .
N3 N 0.2108(5) 0.7538(4) 0.1693(2) 0.0508(10) Uani 1 1 d . . .
N4 N 0.0772(5) 0.8502(4) 0.2209(2) 0.0496(10) Uani 1 1 d . . .
N5 N 0.3097(5) 1.1018(4) 0.2540(2) 0.0521(11) Uani 1 1 d . . .
N6 N 0.2331(5) 0.9859(4) 0.1316(2) 0.0505(10) Uani 1 1 d . . .
C1 C 0.5348(6) 1.0554(6) 0.1663(3) 0.0597(14) Uani 1 1 d . . .
H1 H 0.4832 1.0608 0.1302 0.072 Uiso 1 1 calc R U .
C2 C 0.6700(6) 1.1059(6) 0.1699(3) 0.0617(15) Uani 1 1 d . . .
H2 H 0.7079 1.1435 0.1364 0.074 Uiso 1 1 calc R U .
C3 C 0.7484(6) 1.1005(5) 0.2233(3) 0.0545(13) Uani 1 1 d . . .
C4 C 0.6867(6) 1.0416(5) 0.2714(3) 0.0555(13) Uani 1 1 d . . .
H4 H 0.7370 1.0367 0.3081 0.067 Uiso 1 1 calc R U .
C5 C 0.5510(6) 0.9904(5) 0.2647(3) 0.0531(13) Uani 1 1 d . . .
C6 C 0.4766(6) 0.9262(5) 0.3133(3) 0.0557(13) Uani 1 1 d . . .
C7 C 0.5331(6) 0.9014(6) 0.3677(3) 0.0580(14) Uani 1 1 d . . .
H7 H 0.6236 0.9269 0.3757 0.070 Uiso 1 1 calc R U .
C8 C 0.4568(7) 0.8391(6) 0.4108(3) 0.0600(15) Uani 1 1 d . . .
C9 C 0.3200(7) 0.8029(6) 0.3969(3) 0.0662(16) Uani 1 1 d . . .
H9 H 0.2650 0.7610 0.4244 0.079 Uiso 1 1 calc R U .
C10 C 0.2684(6) 0.8309(6) 0.3412(3) 0.0614(15) Uani 1 1 d . . .
H10 H 0.1782 0.8069 0.3321 0.074 Uiso 1 1 calc R U .
C11 C 0.2858(6) 0.7083(6) 0.1463(3) 0.0587(14) Uani 1 1 d . . .
H11 H 0.3766 0.7590 0.1523 0.070 Uiso 1 1 calc R U .
C12 C 0.2345(7) 0.5894(6) 0.1141(3) 0.0616(15) Uani 1 1 d . . .
H12 H 0.2895 0.5617 0.0979 0.074 Uiso 1 1 calc R U .
C13 C 0.0988(6) 0.5115(6) 0.1064(3) 0.0575(14) Uani 1 1 d . . .
C14 C 0.0225(6) 0.5587(6) 0.1315(3) 0.0582(14) Uani 1 1 d . . .
H14 H -0.0680 0.5088 0.1275 0.070 Uiso 1 1 calc R U .
C15 C 0.0778(6) 0.6772(5) 0.1622(3) 0.0532(13) Uani 1 1 d . . .
C16 C 0.0027(6) 0.7341(5) 0.1890(3) 0.0544(13) Uani 1 1 d . . .
C17 C -0.1344(6) 0.6730(6) 0.1816(3) 0.0590(14) Uani 1 1 d . . .
H17 H -0.1833 0.5943 0.1573 0.071 Uiso 1 1 calc R U .
C18 C -0.1979(6) 0.7319(6) 0.2113(3) 0.0576(14) Uani 1 1 d . . .
C19 C -0.1201(6) 0.8499(6) 0.2464(3) 0.0589(14) Uani 1 1 d . . .
H19 H -0.1590 0.8909 0.2673 0.071 Uiso 1 1 calc R U .
C20 C 0.0150(6) 0.9059(6) 0.2499(3) 0.0572(14) Uani 1 1 d . . .
H20 H 0.0655 0.9852 0.2732 0.069 Uiso 1 1 calc R U .
C21 C 0.3396(7) 1.1508(6) 0.3191(3) 0.0606(15) Uani 1 1 d . . .
H21 H 0.3583 1.1097 0.3494 0.073 Uiso 1 1 calc R U .
C22 C 0.3434(7) 1.2578(6) 0.3426(3) 0.0627(15) Uani 1 1 d . . .
H22 H 0.3608 1.2868 0.3880 0.075 Uiso 1 1 calc R U .
C23 C 0.3209(6) 1.3243(6) 0.2977(3) 0.0562(13) Uani 1 1 d . . .
C24 C 0.2942(6) 1.2753(5) 0.2310(3) 0.0559(13) Uani 1 1 d . . .
H24 H 0.2795 1.3168 0.1998 0.067 Uiso 1 1 calc R U .
C25 C 0.2890(6) 1.1630(5) 0.2100(3) 0.0524(13) Uani 1 1 d . . .
C26 C 0.2547(6) 1.1023(5) 0.1405(3) 0.0539(13) Uani 1 1 d . . .
C27 C 0.2454(6) 1.1544(5) 0.0866(3) 0.0543(13) Uani 1 1 d . . .
H27 H 0.2610 1.2341 0.0932 0.065 Uiso 1 1 calc R U .
C28 C 0.2125(6) 1.0873(5) 0.0222(3) 0.0540(13) Uani 1 1 d . . .
C29 C 0.1894(6) 0.9701(5) 0.0147(3) 0.0564(14) Uani 1 1 d . . .
H29 H 0.1660 0.9228 -0.0274 0.068 Uiso 1 1 calc R U .
C30 C 0.2009(6) 0.9223(5) 0.0699(3) 0.0534(13) Uani 1 1 d . . .
H30 H 0.1856 0.8428 0.0639 0.064 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru 0.0552 3.2960
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(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_3
N6 Ru1 N3 95.50(19) .
N6 Ru1 N2 172.20(18) .
N3 Ru1 N2 88.39(19) .
N6 Ru1 N4 89.58(19) .
N3 Ru1 N4 78.62(19) .
N2 Ru1 N4 97.8(2) .
N6 Ru1 N5 78.33(19) .
N3 Ru1 N5 170.50(19) .
N2 Ru1 N5 98.6(2) .
N4 Ru1 N5 94.00(19) .
N6 Ru1 N1 93.60(18) .
N3 Ru1 N1 98.55(19) .
N2 Ru1 N1 79.11(19) .
N4 Ru1 N1 175.94(18) .
N5 Ru1 N1 89.11(19) .
O2 P1 O1 112.9(3) .
O2 P1 O3 111.2(3) .
O1 P1 O3 110.7(3) .
O2 P1 C3 108.9(3) .
O1 P1 C3 107.1(3) .
O3 P1 C3 105.6(3) .
O4 P2 O6 111.5(3) .
O4 P2 O5 115.3(3) .
O6 P2 O5 106.9(3) .
O4 P2 C8 108.5(3) .
O6 P2 C8 107.7(3) .
O5 P2 C8 106.5(3) .
O9 P3 O7 113.9(3) .
O9 P3 O8 114.4(3) .
O7 P3 O8 106.4(3) .
O9 P3 C13 109.6(3) .
O7 P3 C13 106.7(3) .
O8 P3 C13 105.2(3) .
O10 P4 O12 114.1(3) .
O10 P4 O11 110.1(3) .
O12 P4 O11 109.9(3) .
O10 P4 C18 108.0(3) .
O12 P4 C18 108.6(3) .
O11 P4 C18 105.7(3) .
O15 P5 O13 112.9(3) .
O15 P5 O14 108.7(3) .
O13 P5 O14 113.2(3) .
O15 P5 C23 108.8(3) .
O13 P5 C23 105.7(3) .
O14 P5 C23 107.3(3) .
O17 P6 O16 116.0(3) .
O17 P6 O18 109.0(3) .
O16 P6 O18 110.9(3) .
O17 P6 C28 109.1(3) .
O16 P6 C28 105.3(3) .
O18 P6 C28 106.1(3) .
O19 O34 O32 144(2) 2_676
C1 N1 C5 118.3(5) .
C1 N1 Ru1 126.0(4) .
C5 N1 Ru1 115.6(4) .
C10 N2 C6 119.7(5) .
C10 N2 Ru1 125.1(4) .
C6 N2 Ru1 115.2(4) .
C11 N3 C15 117.9(5) .
C11 N3 Ru1 126.5(4) .
C15 N3 Ru1 115.6(4) .
C16 N4 C20 117.8(5) .
C16 N4 Ru1 116.1(4) .
C20 N4 Ru1 126.0(4) .
C25 N5 C21 119.0(5) .
C25 N5 Ru1 115.9(4) .
C21 N5 Ru1 124.9(4) .
C30 N6 C26 118.9(5) .
C30 N6 Ru1 124.9(4) .
C26 N6 Ru1 115.8(4) .
N1 C1 C2 122.6(6) .
N1 C1 H1 118.7 .
C2 C1 H1 118.7 .
C3 C2 C1 119.7(6) .
C3 C2 H2 120.1 .
C1 C2 H2 120.1 .
C2 C3 C4 117.8(6) .
C2 C3 P1 120.8(5) .
C4 C3 P1 121.4(5) .
C5 C4 C3 120.2(6) .
C5 C4 H4 119.9 .
C3 C4 H4 119.9 .
N1 C5 C4 121.3(5) .
N1 C5 C6 114.6(5) .
C4 C5 C6 124.1(5) .
N2 C6 C7 120.5(6) .
N2 C6 C5 115.5(5) .
C7 C6 C5 124.0(6) .
C6 C7 C8 121.0(6) .
C6 C7 H7 119.5 .
C8 C7 H7 119.5 .
C7 C8 C9 117.5(6) .
C7 C8 P2 122.2(5) .
C9 C8 P2 120.2(5) .
C10 C9 C8 119.0(6) .
C10 C9 H9 120.5 .
C8 C9 H9 120.5 .
N2 C10 C9 122.3(6) .
N2 C10 H10 118.8 .
C9 C10 H10 118.8 .
N3 C11 C12 123.0(6) .
N3 C11 H11 118.5 .
C12 C11 H11 118.5 .
C11 C12 C13 119.1(6) .
C11 C12 H12 120.5 .
C13 C12 H12 120.5 .
C14 C13 C12 117.5(6) .
C14 C13 P3 119.9(5) .
C12 C13 P3 122.6(5) .
C15 C14 C13 121.1(6) .
C15 C14 H14 119.4 .
C13 C14 H14 119.4 .
C14 C15 N3 121.4(6) .
C14 C15 C16 124.1(5) .
N3 C15 C16 114.5(5) .
N4 C16 C17 122.7(6) .
N4 C16 C15 114.8(5) .
C17 C16 C15 122.5(5) .
C16 C17 C18 119.0(6) .
C16 C17 H17 120.5 .
C18 C17 H17 120.5 .
C19 C18 C17 118.0(6) .
C19 C18 P4 119.5(5) .
C17 C18 P4 122.4(5) .
C20 C19 C18 119.8(6) .
C20 C19 H19 120.1 .
C18 C19 H19 120.1 .
N4 C20 C19 122.7(6) .
N4 C20 H20 118.7 .
C19 C20 H20 118.7 .
N5 C21 C22 122.9(6) .
N5 C21 H21 118.5 .
C22 C21 H21 118.5 .
C21 C22 C23 119.6(6) .
C21 C22 H22 120.2 .
C23 C22 H22 120.2 .
C24 C23 C22 117.1(6) .
C24 C23 P5 123.0(5) .
C22 C23 P5 119.7(5) .
C23 C24 C25 120.4(6) .
C23 C24 H24 119.8 .
C25 C24 H24 119.8 .
N5 C25 C24 120.8(5) .
N5 C25 C26 115.4(5) .
C24 C25 C26 123.7(6) .
N6 C26 C27 120.7(5) .
N6 C26 C25 114.1(5) .
C27 C26 C25 125.2(6) .
C26 C27 C28 120.0(6) .
C26 C27 H27 120.0 .
C28 C27 H27 120.0 .
C29 C28 C27 118.1(6) .
C29 C28 P6 120.0(5) .
C27 C28 P6 121.7(5) .
C28 C29 C30 119.8(6) .
C28 C29 H29 120.1 .
C30 C29 H29 120.1 .
N6 C30 C29 122.5(6) .
N6 C30 H30 118.7 .
C29 C30 H30 118.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N6 2.052(5) .
Ru1 N3 2.058(5) .
Ru1 N2 2.059(5) .
Ru1 N4 2.059(5) .
Ru1 N5 2.065(5) .
Ru1 N1 2.080(5) .
P1 O2 1.499(5) .
P1 O1 1.513(5) .
P1 O3 1.541(5) .
P1 C3 1.812(6) .
P2 O4 1.477(6) .
P2 O6 1.533(5) .
P2 O5 1.541(5) .
P2 C8 1.798(7) .
P3 O9 1.492(5) .
P3 O7 1.534(5) .
P3 O8 1.548(5) .
P3 C13 1.798(6) .
P4 O10 1.495(5) .
P4 O12 1.516(6) .
P4 O11 1.536(5) .
P4 C18 1.807(6) .
P5 O15 1.515(5) .
P5 O13 1.520(5) .
P5 O14 1.529(5) .
P5 C23 1.805(7) .
P6 O17 1.484(5) .
P6 O16 1.510(5) .
P6 O18 1.570(5) .
P6 C28 1.804(6) .
O19 O34 1.46(5) .
O32 O34 1.58(4) 2_676
O34 O32 1.58(4) 2_676
N1 C1 1.335(8) .
N1 C5 1.358(7) .
N2 C10 1.322(8) .
N2 C6 1.375(8) .
N3 C11 1.339(8) .
N3 C15 1.371(8) .
N4 C16 1.348(8) .
N4 C20 1.355(8) .
N5 C25 1.335(8) .
N5 C21 1.350(8) .
N6 C30 1.337(7) .
N6 C26 1.364(8) .
C1 C2 1.381(9) .
C1 H1 0.9300 .
C2 C3 1.376(9) .
C2 H2 0.9300 .
C3 C4 1.387(9) .
C4 C5 1.378(9) .
C4 H4 0.9300 .
C5 C6 1.478(8) .
C6 C7 1.378(9) .
C7 C8 1.388(9) .
C7 H7 0.9300 .
C8 C9 1.412(10) .
C9 C10 1.396(9) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.385(9) .
C11 H11 0.9300 .
C12 C13 1.397(9) .
C12 H12 0.9300 .
C13 C14 1.385(9) .
C14 C15 1.366(9) .
C14 H14 0.9300 .
C15 C16 1.473(9) .
C16 C17 1.390(9) .
C17 C18 1.402(9) .
C17 H17 0.9300 .
C18 C19 1.389(9) .
C19 C20 1.377(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.362(10) .
C21 H21 0.9300 .
C22 C23 1.407(9) .
C22 H22 0.9300 .
C23 C24 1.383(9) .
C24 C25 1.409(9) .
C24 H24 0.9300 .
C25 C26 1.464(8) .
C26 C27 1.384(9) .
C27 C28 1.400(8) .
C27 H27 0.9300 .
C28 C29 1.370(9) .
C29 C30 1.379(9) .
C29 H29 0.9300 .
C30 H30 0.9300 .
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
C5 N1 C1 C2 -0.7(9)
Ru1 N1 C1 C2 175.8(5)
N1 C1 C2 C3 -0.9(10)
C1 C2 C3 C4 1.1(10)
C1 C2 C3 P1 -177.9(5)
O2 P1 C3 C2 -169.2(5)
O1 P1 C3 C2 -46.8(6)
O3 P1 C3 C2 71.2(6)
O2 P1 C3 C4 11.8(6)
O1 P1 C3 C4 134.2(5)
O3 P1 C3 C4 -107.8(6)
C2 C3 C4 C5 0.2(9)
P1 C3 C4 C5 179.2(5)
C1 N1 C5 C4 2.1(9)
Ru1 N1 C5 C4 -174.8(5)
C1 N1 C5 C6 -179.7(6)
Ru1 N1 C5 C6 3.4(7)
C3 C4 C5 N1 -1.9(9)
C3 C4 C5 C6 -179.9(6)
C10 N2 C6 C7 -0.5(9)
Ru1 N2 C6 C7 -177.9(5)
C10 N2 C6 C5 179.1(6)
Ru1 N2 C6 C5 1.8(7)
N1 C5 C6 N2 -3.4(8)
C4 C5 C6 N2 174.7(6)
N1 C5 C6 C7 176.2(6)
C4 C5 C6 C7 -5.7(10)
N2 C6 C7 C8 0.6(10)
C5 C6 C7 C8 -179.0(6)
C6 C7 C8 C9 -0.4(10)
C6 C7 C8 P2 -177.8(5)
O4 P2 C8 C7 -6.9(7)
O6 P2 C8 C7 114.0(6)
O5 P2 C8 C7 -131.5(6)
O4 P2 C8 C9 175.8(5)
O6 P2 C8 C9 -63.3(6)
O5 P2 C8 C9 51.1(6)
C7 C8 C9 C10 0.1(10)
P2 C8 C9 C10 177.6(5)
C6 N2 C10 C9 0.2(10)
Ru1 N2 C10 C9 177.3(5)
C8 C9 C10 N2 -0.1(11)
C15 N3 C11 C12 2.2(10)
Ru1 N3 C11 C12 -178.3(5)
N3 C11 C12 C13 -1.7(10)
C11 C12 C13 C14 0.3(10)
C11 C12 C13 P3 179.6(5)
O9 P3 C13 C14 3.6(7)
O7 P3 C13 C14 -120.2(5)
O8 P3 C13 C14 127.0(5)
O9 P3 C13 C12 -175.8(6)
O7 P3 C13 C12 60.4(6)
O8 P3 C13 C12 -52.3(6)
C12 C13 C14 C15 0.6(10)
P3 C13 C14 C15 -178.8(5)
C13 C14 C15 N3 -0.1(10)
C13 C14 C15 C16 178.9(6)
C11 N3 C15 C14 -1.3(9)
Ru1 N3 C15 C14 179.2(5)
C11 N3 C15 C16 179.6(5)
Ru1 N3 C15 C16 0.1(7)
C20 N4 C16 C17 4.0(9)
Ru1 N4 C16 C17 -172.4(5)
C20 N4 C16 C15 -176.4(5)
Ru1 N4 C16 C15 7.2(7)
C14 C15 C16 N4 176.2(6)
N3 C15 C16 N4 -4.8(8)
C14 C15 C16 C17 -4.3(10)
N3 C15 C16 C17 174.8(6)
N4 C16 C17 C18 -3.4(9)
C15 C16 C17 C18 177.1(6)
C16 C17 C18 C19 0.7(9)
C16 C17 C18 P4 177.1(5)
O10 P4 C18 C19 -63.6(6)
O12 P4 C18 C19 172.2(5)
O11 P4 C18 C19 54.2(6)
O10 P4 C18 C17 120.0(6)
O12 P4 C18 C17 -4.2(7)
O11 P4 C18 C17 -122.2(6)
C17 C18 C19 C20 1.3(9)
P4 C18 C19 C20 -175.3(5)
C16 N4 C20 C19 -2.0(9)
Ru1 N4 C20 C19 174.0(5)
C18 C19 C20 N4 -0.6(10)
C25 N5 C21 C22 3.3(10)
Ru1 N5 C21 C22 -170.4(5)
N5 C21 C22 C23 -2.7(10)
C21 C22 C23 C24 0.7(10)
C21 C22 C23 P5 177.1(5)
O15 P5 C23 C24 91.0(6)
O13 P5 C23 C24 -147.5(5)
O14 P5 C23 C24 -26.4(6)
O15 P5 C23 C22 -85.2(6)
O13 P5 C23 C22 36.3(6)
O14 P5 C23 C22 157.4(5)
C22 C23 C24 C25 0.6(9)
P5 C23 C24 C25 -175.7(5)
C21 N5 C25 C24 -1.9(9)
Ru1 N5 C25 C24 172.4(4)
C21 N5 C25 C26 -178.9(5)
Ru1 N5 C25 C26 -4.6(7)
C23 C24 C25 N5 0.0(9)
C23 C24 C25 C26 176.7(6)
C30 N6 C26 C27 -1.0(8)
Ru1 N6 C26 C27 172.1(4)
C30 N6 C26 C25 179.9(5)
Ru1 N6 C26 C25 -7.1(6)
N5 C25 C26 N6 7.7(8)
C24 C25 C26 N6 -169.2(5)
N5 C25 C26 C27 -171.5(6)
C24 C25 C26 C27 11.7(10)
N6 C26 C27 C28 0.5(9)
C25 C26 C27 C28 179.6(6)
C26 C27 C28 C29 0.5(9)
C26 C27 C28 P6 -175.5(5)
O17 P6 C28 C29 171.7(5)
O16 P6 C28 C29 -63.2(6)
O18 P6 C28 C29 54.4(6)
O17 P6 C28 C27 -12.4(6)
O16 P6 C28 C27 112.8(5)
O18 P6 C28 C27 -129.6(5)
C27 C28 C29 C30 -1.0(9)
P6 C28 C29 C30 175.1(5)
C26 N6 C30 C29 0.4(9)
Ru1 N6 C30 C29 -171.9(5)
C28 C29 C30 N6 0.6(10)
