#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004363.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_7004363
loop_
_publ_author_name
'Dixon, Isabelle M.'
'Lebon, Emilie'
'Loustau, Gilles'
'Sutra, Pierre'
'Vendier, Laure'
'Igau, Alain'
'Juris, Alberto'
_publ_section_title
;
 Broad HOMO--LUMO gap tuning through the coordination of a single
 phosphine, aminophosphine or phosphite onto a Ru(tpy)(bpy)2+ core
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5627
_journal_page_last               5635
_journal_paper_doi               10.1039/b806325g
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H34 N5 O3 P Ru, 2(F6 P)'
_chemical_formula_sum            'C31 H34 F12 N5 O3 P3 Ru'
_chemical_formula_weight         946.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5612(6)
_cell_length_b                   14.9833(5)
_cell_length_c                   29.1467(7)
_cell_measurement_reflns_used    10321
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.1001
_cell_measurement_theta_min      2.4956
_cell_measurement_wavelength     0.71073
_cell_volume                     8979.4(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       ω-φ
_diffrn_orient_matrix_UB_11      0.0244010913
_diffrn_orient_matrix_UB_12      -0.0142161736
_diffrn_orient_matrix_UB_13      -0.018314043
_diffrn_orient_matrix_UB_21      0.016149154
_diffrn_orient_matrix_UB_22      0.0311713365
_diffrn_orient_matrix_UB_23      -0.006440146
_diffrn_orient_matrix_UB_31      0.0374289626
_diffrn_orient_matrix_UB_32      -0.0040761687
_diffrn_orient_matrix_UB_33      0.014705667
_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  0.1081
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59297
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.54
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellow ornage'
_exptl_crystal_density_diffrn    1.4
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.8
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7915
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1110P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.2254
_reflns_number_gt                3225
_reflns_number_total             7915
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b806325g.txt
_cod_data_source_block           ([Ru]4)
_cod_database_code               7004363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C7 C 0.5235(4) 0.4767(5) 0.1170(3) 0.035(2) Uani 1 1 d . . .
H7 H 0.5599 0.4476 0.1055 0.041 Uiso 1 1 calc R . .
C8 C 0.5217(4) 0.5653(5) 0.1142(3) 0.039(2) Uani 1 1 d . . .
H8 H 0.5579 0.5966 0.1039 0.047 Uiso 1 1 calc R . .
C9 C 0.4662(5) 0.6108(7) 0.1266(3) 0.056(3) Uani 1 1 d . . .
H9 H 0.4622 0.6722 0.1227 0.067 Uiso 1 1 calc R . .
C10 C 0.4172(4) 0.5599(6) 0.1449(3) 0.044(2) Uani 1 1 d . . .
H10 H 0.3793 0.5878 0.1548 0.053 Uiso 1 1 calc R . .
C11 C 0.4227(4) 0.4694(5) 0.1490(2) 0.0298(19) Uani 1 1 d . . .
C12 C 0.3738(4) 0.4086(6) 0.1696(2) 0.034(2) Uani 1 1 d . . .
C13A C 0.3188(4) 0.4400(6) 0.1923(3) 0.051(2) Uani 1 1 d . . .
H13 H 0.3108 0.5011 0.193 0.061 Uiso 1 1 calc R . .
C14 C 0.2773(4) 0.3845(6) 0.2132(3) 0.037(2) Uani 1 1 d . . .
H14 H 0.2406 0.4057 0.2284 0.045 Uiso 1 1 calc R . .
C15 C 0.2915(4) 0.2933(6) 0.2113(2) 0.037(2) Uani 1 1 d . . .
H15 H 0.2635 0.2526 0.2251 0.044 Uiso 1 1 calc R . .
C16 C 0.3466(4) 0.2630(5) 0.1891(3) 0.032(2) Uani 1 1 d . . .
H16 H 0.3556 0.2022 0.1886 0.039 Uiso 1 1 calc R . .
C17 C 0.5124(4) 0.2912(5) 0.2398(2) 0.033(2) Uani 1 1 d . . .
H17 H 0.468 0.292 0.2459 0.04 Uiso 1 1 calc R . .
C18 C 0.5552(4) 0.2917(5) 0.2765(2) 0.0286(18) Uani 1 1 d . . .
H18 H 0.5393 0.2943 0.3064 0.034 Uiso 1 1 calc R . .
C19 C 0.6199(4) 0.2885(5) 0.2689(3) 0.038(2) Uani 1 1 d . . .
H19 H 0.6494 0.2904 0.2931 0.046 Uiso 1 1 calc R . .
C20 C 0.6409(4) 0.2822(5) 0.2241(3) 0.038(2) Uani 1 1 d . . .
H20 H 0.6852 0.2769 0.218 0.045 Uiso 1 1 calc R . .
C21 C 0.5963(3) 0.2837(5) 0.1873(2) 0.0282(18) Uani 1 1 d . . .
C22 C 0.6164(3) 0.2775(5) 0.1387(2) 0.0234(17) Uani 1 1 d . . .
C23 C 0.6767(4) 0.2746(6) 0.1205(3) 0.038(2) Uani 1 1 d . . .
H23 H 0.713 0.2766 0.1395 0.046 Uiso 1 1 calc R . .
C24 C 0.6841(4) 0.2686(7) 0.0739(3) 0.057(3) Uani 1 1 d . . .
H24 H 0.7257 0.2681 0.0613 0.068 Uiso 1 1 calc R . .
C25 C 0.6317(4) 0.2635(6) 0.0459(2) 0.039(2) Uani 1 1 d . . .
H25 H 0.6372 0.256 0.0144 0.046 Uiso 1 1 calc R . .
C26 C 0.5685(4) 0.2695(5) 0.0648(2) 0.034(2) Uani 1 1 d . . .
C27 C 0.5074(3) 0.2696(5) 0.0411(3) 0.030(2) Uani 1 1 d . . .
C28 C 0.4988(5) 0.2579(7) -0.0062(3) 0.056(3) Uani 1 1 d . . .
H28 H 0.5348 0.2485 -0.0249 0.067 Uiso 1 1 calc R . .
C29 C 0.4391(4) 0.2602(6) -0.0247(3) 0.039(2) Uani 1 1 d . . .
H29 H 0.434 0.2508 -0.056 0.047 Uiso 1 1 calc R . .
C30 C 0.3848(4) 0.2765(5) 0.0023(3) 0.033(2) Uani 1 1 d . . .
H30 H 0.3436 0.2811 -0.0106 0.04 Uiso 1 1 calc R . .
C31 C 0.3941(4) 0.2858(5) 0.0492(2) 0.0291(19) Uani 1 1 d . . .
H31 H 0.3583 0.2962 0.0679 0.035 Uiso 1 1 calc R . .
N1 N 0.4769(3) 0.4279(4) 0.13497(18) 0.0252(14) Uani 1 1 d . A .
N2 N 0.3876(3) 0.3205(5) 0.1683(2) 0.0342(16) Uani 1 1 d . A .
N3 N 0.5320(3) 0.2897(4) 0.19596(19) 0.0267(15) Uani 1 1 d . A .
N4 N 0.5628(3) 0.2743(4) 0.1109(2) 0.0332(16) Uani 1 1 d . A .
N5 N 0.4535(3) 0.2802(4) 0.06845(19) 0.0244(14) Uani 1 1 d . A .
O1 O 0.4060(3) 0.0828(4) 0.1468(2) 0.068(2) Uani 1 1 d . . .
C1A C 0.3581(17) 0.068(3) 0.113(3) 0.069(4) Uani 0.35 1 d PD A 1
H1A1 H 0.3747 0.018 0.0953 0.083 Uiso 0.35 1 calc PR A 1
H1A2 H 0.3616 0.1194 0.0928 0.083 Uiso 0.35 1 calc PR A 1
C2A C 0.2864(15) 0.051(3) 0.1159(11) 0.069(4) Uani 0.35 1 d PD A 1
H2A1 H 0.2928 -0.0075 0.123 0.104 Uiso 0.35 1 d P B 1
H2A2 H 0.2643 0.0602 0.0873 0.104 Uiso 0.35 1 d P C 1
H2A3 H 0.2635 0.0834 0.1397 0.104 Uiso 0.35 1 d P D 1
C1B C 0.3599(11) 0.0946(15) 0.1120(13) 0.069(4) Uani 0.65 1 d P A 2
H1B1 H 0.3723 0.0664 0.0834 0.083 Uiso 0.65 1 calc PR A 2
H1B2 H 0.3488 0.1567 0.107 0.083 Uiso 0.65 1 calc PR A 2
C2B C 0.3028(8) 0.0390(13) 0.1400(6) 0.069(4) Uani 0.65 1 d P A 2
H2B1 H 0.3168 -0.009 0.1589 0.104 Uiso 0.65 1 d P E 2
H2B2 H 0.2702 0.0154 0.1182 0.104 Uiso 0.65 1 d P F 2
H2B3 H 0.2825 0.0844 0.1577 0.104 Uiso 0.65 1 d P G 2
O2 O 0.5092(4) 0.1005(5) 0.1858(2) 0.073(2) Uani 1 1 d . . .
C5A C 0.5019(13) 0.0186(19) 0.2101(10) 0.067(4) Uani 0.68 1 d P A 1
H5A1 H 0.5439 -0.0054 0.2187 0.08 Uiso 0.68 1 calc PR A 1
H5A2 H 0.4793 -0.0251 0.1914 0.08 Uiso 0.68 1 calc PR A 1
C6A C 0.4618(8) 0.0420(11) 0.2528(5) 0.067(4) Uani 0.68 1 d P A 1
H6A1 H 0.4877 0.0775 0.2733 0.101 Uiso 0.68 1 calc PR A 1
H6A2 H 0.4488 -0.0119 0.2681 0.101 Uiso 0.68 1 calc PR A 1
H6A3 H 0.4239 0.0751 0.2439 0.101 Uiso 0.68 1 calc PR A 1
C5B C 0.482(3) 0.032(4) 0.210(2) 0.067(4) Uani 0.32 1 d P A 2
H5B1 H 0.4913 -0.0233 0.1937 0.08 Uiso 0.32 1 calc PR A 2
H5B2 H 0.4357 0.04 0.2106 0.08 Uiso 0.32 1 calc PR A 2
C6B C 0.5046(19) 0.024(3) 0.2543(12) 0.067(4) Uani 0.32 1 d P A 2
H6B1 H 0.5511 0.029 0.2547 0.101 Uiso 0.32 1 calc PR A 2
H6B2 H 0.4922 -0.0335 0.2663 0.101 Uiso 0.32 1 calc PR A 2
H6B3 H 0.4859 0.07 0.2729 0.101 Uiso 0.32 1 calc PR A 2
O3 O 0.5085(3) 0.0941(4) 0.09996(18) 0.0482(16) Uani 1 1 d . . .
C3A C 0.526(3) 0.008(4) 0.0850(15) 0.061(5) Uani 0.39 1 d PD A 1
H3A1 H 0.4872 -0.0226 0.0753 0.074 Uiso 0.39 1 calc PR A 1
H3A2 H 0.544 -0.024 0.1109 0.074 Uiso 0.39 1 calc PR A 1
C4A C 0.575(3) 0.005(3) 0.0464(16) 0.061(5) Uani 0.39 1 d PD A 1
H4A1 H 0.5524 0.0075 0.0176 0.092 Uiso 0.39 1 calc PR A 1
H4A2 H 0.5994 -0.0493 0.0483 0.092 Uiso 0.39 1 calc PR A 1
H4A3 H 0.6039 0.0552 0.0488 0.092 Uiso 0.39 1 calc PR A 1
C3B C 0.524(2) 0.004(2) 0.0976(9) 0.061(5) Uani 0.61 1 d P A 2
H3B1 H 0.4839 -0.0308 0.0948 0.074 Uiso 0.61 1 calc PR A 2
H3B2 H 0.5457 -0.0144 0.1254 0.074 Uiso 0.61 1 calc PR A 2
C4B C 0.5651(16) -0.0123(18) 0.0581(9) 0.061(5) Uani 0.61 1 d P A 2
H4B1 H 0.5453 0.0127 0.0312 0.092 Uiso 0.61 1 calc PR A 2
H4B2 H 0.5707 -0.0754 0.0541 0.092 Uiso 0.61 1 calc PR A 2
H4B3 H 0.6067 0.0152 0.0631 0.092 Uiso 0.61 1 calc PR A 2
F1 F 0.2111(4) 0.2099(4) 0.1215(3) 0.111(3) Uani 1 1 d . . .
F2 F 0.1701(3) 0.3581(4) 0.0507(2) 0.086(2) Uani 1 1 d . . .
F3 F 0.2529(2) 0.3403(4) 0.10096(17) 0.0702(17) Uani 1 1 d . . .
F4 F 0.1325(3) 0.2235(4) 0.06828(16) 0.0680(16) Uani 1 1 d . . .
F5 F 0.2339(3) 0.2402(6) 0.0465(2) 0.115(3) Uani 1 1 d . . .
F6 F 0.1490(3) 0.3269(6) 0.1249(2) 0.117(3) Uani 1 1 d . . .
F7 F 0.3917(2) 0.3587(3) 0.30371(15) 0.0510(13) Uani 1 1 d . . .
F8 F 0.3483(2) 0.2141(3) 0.37799(15) 0.0506(13) Uani 1 1 d . . .
F9 F 0.4379(2) 0.2967(3) 0.36525(14) 0.0526(14) Uani 1 1 d . . .
F10 F 0.3018(2) 0.2761(4) 0.31585(16) 0.0696(18) Uani 1 1 d . . .
F11 F 0.3406(3) 0.3633(4) 0.37239(17) 0.0676(16) Uani 1 1 d . . .
F12 F 0.3998(2) 0.2115(3) 0.30937(16) 0.0528(14) Uani 1 1 d . . .
P1 P 0.47151(10) 0.13673(14) 0.14114(6) 0.0289(5) Uani 1 1 d . A .
P2 P 0.19160(11) 0.28489(17) 0.08547(7) 0.0423(6) Uani 1 1 d . . .
P3 P 0.36968(10) 0.28676(16) 0.34073(7) 0.0351(6) Uani 1 1 d . . .
Ru1 Ru 0.47608(3) 0.28584(4) 0.137659(19) 0.0242(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C7 C8 124.0(8) . . ?
C7 C8 C9 120.1(8) . . ?
C10 C9 C8 115.8(9) . . ?
C11 C10 C9 121.7(8) . . ?
N1 C11 C10 120.2(7) . . ?
N1 C11 C12 113.7(7) . . ?
C10 C11 C12 126.1(8) . . ?
N2 C12 C13A 121.0(8) . . ?
N2 C12 C11 116.5(7) . . ?
C13A C12 C11 122.3(8) . . ?
C14 C13A C12 121.7(9) . . ?
C13A C14 C15 117.0(8) . . ?
C16 C15 C14 120.9(7) . . ?
N2 C16 C15 120.8(7) . . ?
N3 C17 C18 123.1(7) . . ?
C19 C18 C17 119.9(7) . . ?
C18 C19 C20 117.8(7) . . ?
C19 C20 C21 121.0(7) . . ?
N3 C21 C20 119.7(7) . . ?
N3 C21 C22 117.3(6) . . ?
C20 C21 C22 123.1(7) . . ?
C23 C22 N4 120.4(6) . . ?
C23 C22 C21 129.4(7) . . ?
N4 C22 C21 110.1(6) . . ?
C22 C23 C24 119.6(7) . . ?
C25 C24 C23 120.9(8) . . ?
C24 C25 C26 119.4(7) . . ?
N4 C26 C25 118.2(7) . . ?
N4 C26 C27 113.7(7) . . ?
C25 C26 C27 128.0(7) . . ?
N5 C27 C28 119.0(7) . . ?
N5 C27 C26 115.3(7) . . ?
C28 C27 C26 125.8(7) . . ?
C29 C28 C27 120.4(9) . . ?
C28 C29 C30 120.9(7) . . ?
C31 C30 C29 117.7(7) . . ?
N5 C31 C30 122.0(7) . . ?
C7 N1 C11 118.0(7) . . ?
C7 N1 Ru1 125.2(5) . . ?
C11 N1 Ru1 116.5(5) . . ?
C16 N2 C12 118.7(7) . . ?
C16 N2 Ru1 125.2(6) . . ?
C12 N2 Ru1 115.9(5) . . ?
C17 N3 C21 118.4(6) . . ?
C17 N3 Ru1 128.4(5) . . ?
C21 N3 Ru1 113.1(5) . . ?
C26 N4 C22 121.3(7) . . ?
C26 N4 Ru1 118.8(6) . . ?
C22 N4 Ru1 119.7(5) . . ?
C31 N5 C27 119.7(6) . . ?
C31 N5 Ru1 127.3(5) . . ?
C27 N5 Ru1 112.9(5) . . ?
C1B O1 P1 115.9(10) . . ?
C1A O1 P1 127(2) . . ?
O1 C1A C2A 132(5) . . ?
O1 C1B C2B 93(2) . . ?
C5B O2 P1 118(3) . . ?
C5A O2 P1 129.9(14) . . ?
O2 C5A C6A 105.3(16) . . ?
O2 C5B C6B 115(6) . . ?
C3B O3 P1 123.1(12) . . ?
C3A O3 P1 137.7(19) . . ?
O3 C3A C4A 116(3) . . ?
O3 C3B C4B 109(2) . . ?
O3 P1 O1 106.7(3) . . ?
O3 P1 O2 104.4(3) . . ?
O1 P1 O2 98.8(4) . . ?
O3 P1 Ru1 110.7(2) . . ?
O1 P1 Ru1 123.5(3) . . ?
O2 P1 Ru1 110.7(3) . . ?
F2 P2 F3 92.4(3) . . ?
F2 P2 F6 92.0(4) . . ?
F3 P2 F6 91.4(3) . . ?
F2 P2 F5 89.2(4) . . ?
F3 P2 F5 89.4(3) . . ?
F6 P2 F5 178.5(5) . . ?
F2 P2 F1 178.2(4) . . ?
F3 P2 F1 88.9(3) . . ?
F6 P2 F1 86.6(5) . . ?
F5 P2 F1 92.1(5) . . ?
F2 P2 F4 89.2(3) . . ?
F3 P2 F4 176.1(4) . . ?
F6 P2 F4 92.1(3) . . ?
F5 P2 F4 87.1(3) . . ?
F1 P2 F4 89.6(3) . . ?
F12 P3 F10 90.5(3) . . ?
F12 P3 F9 88.9(3) . . ?
F10 P3 F9 179.4(3) . . ?
F12 P3 F11 179.0(3) . . ?
F10 P3 F11 90.4(3) . . ?
F9 P3 F11 90.2(3) . . ?
F12 P3 F7 88.8(3) . . ?
F10 P3 F7 90.5(3) . . ?
F9 P3 F7 89.5(3) . . ?
F11 P3 F7 90.7(3) . . ?
F12 P3 F8 90.8(3) . . ?
F10 P3 F8 90.0(3) . . ?
F9 P3 F8 90.1(3) . . ?
F11 P3 F8 89.6(3) . . ?
F7 P3 F8 179.4(3) . . ?
N4 Ru1 N3 79.7(2) . . ?
N4 Ru1 N5 79.1(3) . . ?
N3 Ru1 N5 158.8(2) . . ?
N4 Ru1 N2 170.4(3) . . ?
N3 Ru1 N2 97.3(2) . . ?
N5 Ru1 N2 103.3(2) . . ?
N4 Ru1 N1 93.8(2) . . ?
N3 Ru1 N1 89.9(2) . . ?
N5 Ru1 N1 90.4(2) . . ?
N2 Ru1 N1 77.0(2) . . ?
N4 Ru1 P1 88.16(18) . . ?
N3 Ru1 P1 90.83(18) . . ?
N5 Ru1 P1 89.66(16) . . ?
N2 Ru1 P1 101.1(2) . . ?
N1 Ru1 P1 177.98(17) . . ?
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
C7 N1 1.314(9) . ?
C7 C8 1.331(11) . ?
C8 C9 1.376(12) . ?
C9 C10 1.371(11) . ?
C10 C11 1.367(11) . ?
C11 N1 1.340(9) . ?
C11 C12 1.484(10) . ?
C12 N2 1.351(10) . ?
C12 C13A 1.392(11) . ?
C13A C14 1.339(11) . ?
C14 C15 1.398(11) . ?
C15 C16 1.380(11) . ?
C16 N2 1.350(9) . ?
C17 N3 1.340(9) . ?
C17 C18 1.386(10) . ?
C18 C19 1.350(11) . ?
C19 C20 1.380(10) . ?
C20 C21 1.412(10) . ?
C21 N3 1.349(9) . ?
C21 C22 1.477(9) . ?
C22 C23 1.349(10) . ?
C22 N4 1.370(9) . ?
C23 C24 1.370(11) . ?
C24 C25 1.355(11) . ?
C25 C26 1.415(10) . ?
C26 N4 1.349(9) . ?
C26 C27 1.434(11) . ?
C27 N5 1.373(9) . ?
C27 C28 1.401(11) . ?
C28 C29 1.341(11) . ?
C29 C30 1.387(10) . ?
C30 C31 1.386(10) . ?
C31 N5 1.348(9) . ?
N1 Ru1 2.130(6) . ?
N2 Ru1 2.092(6) . ?
N3 Ru1 2.053(6) . ?
N4 Ru1 1.953(6) . ?
N5 Ru1 2.071(6) . ?
O1 C1B 1.40(3) . ?
O1 C1A 1.41(6) . ?
O1 P1 1.579(7) . ?
C1A C2A 1.497(10) . ?
C1B C2B 1.65(3) . ?
O2 C5B 1.36(8) . ?
O2 C5A 1.43(3) . ?
O2 P1 1.609(7) . ?
C5A C6A 1.53(3) . ?
C5B C6B 1.38(8) . ?
O3 C3B 1.39(4) . ?
O3 C3A 1.40(6) . ?
O3 P1 1.558(6) . ?
C3A C4A 1.507(10) . ?
C3B C4B 1.45(2) . ?
F1 P2 1.590(6) . ?
F2 P2 1.558(6) . ?
F3 P2 1.575(5) . ?
F4 P2 1.604(5) . ?
F5 P2 1.580(6) . ?
F6 P2 1.577(7) . ?
F7 P3 1.590(5) . ?
F8 P3 1.600(5) . ?
F9 P3 1.582(5) . ?
F10 P3 1.581(5) . ?
F11 P3 1.589(5) . ?
F12 P3 1.578(5) . ?
P1 Ru1 2.238(2) . ?
