#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004360.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_7004360
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         'C41 H33 N6 P Ru, C3 H6 O, 2(F6 P)'
_chemical_formula_sum            'C44 H39 F12 N6 O P3 Ru'
_chemical_formula_weight         1089.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.051(4)
_cell_angle_beta                 85.002(4)
_cell_angle_gamma                76.882(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6647(4)
_cell_length_b                   11.7577(5)
_cell_length_c                   22.6217(10)
_cell_measurement_reflns_used    12020
_cell_measurement_temperature    103
_cell_measurement_theta_max      32.1289
_cell_measurement_theta_min      2.7684
_cell_measurement_wavelength     0.71073
_cell_volume                     2428.27(19)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       ω-φ
_diffrn_orient_matrix_UB_11      -0.0209601525
_diffrn_orient_matrix_UB_12      -0.0410055744
_diffrn_orient_matrix_UB_13      -0.0139604956
_diffrn_orient_matrix_UB_21      0.0548835247
_diffrn_orient_matrix_UB_22      0.0067570817
_diffrn_orient_matrix_UB_23      -0.022632788
_diffrn_orient_matrix_UB_31      0.0471716346
_diffrn_orient_matrix_UB_32      -0.0481114413
_diffrn_orient_matrix_UB_33      0.018373621
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14809
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.898
_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            'red orange'
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.148
_refine_diff_density_min         -1.852
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0806
_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)+(0.1726P)²+7.6812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.2483
_reflns_number_gt                6780
_reflns_number_total             8215
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b806325g.txt
_cod_data_source_block           ([Ru]1)
_cod_original_cell_volume        2428.27(18)
_cod_database_code               7004360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2435(10) 0.4305(9) 0.6839(4) 0.056(2) Uani 1 1 d . A .
H1 H 0.2504 0.4797 0.7096 0.067 Uiso 1 1 calc R . .
C2 C 0.3327(10) 0.4098(10) 0.6371(4) 0.064(3) Uani 1 1 d . . .
H2 H 0.4128 0.4421 0.6251 0.077 Uiso 1 1 calc R . .
C3 C 0.2857(8) 0.3307(7) 0.6088(4) 0.047(2) Uani 1 1 d . . .
H3 H 0.3276 0.3028 0.5749 0.057 Uiso 1 1 calc R . .
C4 C 0.1671(7) 0.3039(6) 0.6410(3) 0.0325(15) Uani 1 1 d . A .
H4 H 0.1143 0.2526 0.6331 0.039 Uiso 1 1 calc R . .
C5 C 0.1290(7) 0.2661(6) 0.8102(3) 0.0288(14) Uani 1 1 d . . .
C6 C 0.0791(8) 0.2712(8) 0.8692(3) 0.046(2) Uani 1 1 d . . .
H6 H -0.0101 0.3175 0.8757 0.055 Uiso 1 1 calc R . .
C7 C 0.1611(11) 0.2082(12) 0.9180(4) 0.080(4) Uani 1 1 d . . .
H7 H 0.1261 0.2121 0.9572 0.096 Uiso 1 1 calc R . .
C8 C 0.2889(13) 0.1419(12) 0.9104(5) 0.086(4) Uani 1 1 d . . .
H8 H 0.3433 0.1013 0.944 0.104 Uiso 1 1 calc R . .
C9 C 0.3419(9) 0.1328(8) 0.8522(5) 0.064(3) Uani 1 1 d . . .
H9 H 0.4313 0.0855 0.8471 0.077 Uiso 1 1 calc R . .
C10 C 0.2607(7) 0.1950(7) 0.8008(4) 0.0390(17) Uani 1 1 d . . .
H10 H 0.2946 0.1884 0.7617 0.047 Uiso 1 1 calc R . .
C11 C -0.0409(7) 0.4970(6) 0.7582(3) 0.0341(16) Uani 1 1 d . . .
C12A C 0.007(2) 0.5255(15) 0.8115(9) 0.0446(19) Uani 0.5 1 d P A 1
H12A H 0.0679 0.4683 0.8387 0.054 Uiso 0.5 1 calc PR A 1
C13A C -0.0441(19) 0.6453(13) 0.8202(8) 0.0446(19) Uani 0.5 1 d P A 1
H13A H -0.0085 0.6697 0.8508 0.054 Uiso 0.5 1 calc PR A 1
C14A C -0.145(2) 0.7225(15) 0.7831(8) 0.0446(19) Uani 0.5 1 d P A 1
H14A H -0.1853 0.7963 0.7921 0.054 Uiso 0.5 1 calc PR A 1
C12B C 0.050(2) 0.5479(15) 0.7858(8) 0.0446(19) Uani 0.5 1 d P A 2
H12B H 0.1342 0.4994 0.802 0.054 Uiso 0.5 1 calc PR A 2
C13B C 0.0165(19) 0.6662(13) 0.7893(8) 0.0446(19) Uani 0.5 1 d P A 2
H13B H 0.0706 0.6949 0.8122 0.054 Uiso 0.5 1 calc PR A 2
C14B C -0.105(2) 0.7455(15) 0.7567(8) 0.0446(19) Uani 0.5 1 d P A 2
H14B H -0.1224 0.8278 0.7535 0.054 Uiso 0.5 1 calc PR A 2
C15 C -0.1918(9) 0.6956(7) 0.7307(4) 0.0453(19) Uani 1 1 d . . .
H15 H -0.2471 0.7545 0.702 0.054 Uiso 1 1 calc R A 1
C16 C -0.1509(7) 0.5771(5) 0.7247(3) 0.0276(13) Uani 1 1 d . A .
H16 H -0.198 0.5514 0.6979 0.033 Uiso 1 1 calc R . .
C17 C 0.0629(7) 0.0464(5) 0.6798(3) 0.0287(14) Uani 1 1 d . B .
H17 H 0.033 0.0899 0.6414 0.034 Uiso 1 1 calc R . .
C18 C 0.1667(8) -0.0578(6) 0.6848(4) 0.0437(18) Uani 1 1 d . . .
H18 H 0.2063 -0.0836 0.6501 0.052 Uiso 1 1 calc R . .
C19 C 0.2101(11) -0.1220(7) 0.7413(5) 0.062(3) Uani 1 1 d . . .
H19 H 0.2818 -0.1908 0.7451 0.074 Uiso 1 1 calc R . .
C20 C 0.1498(13) -0.0866(7) 0.7914(5) 0.074(3) Uani 1 1 d . . .
H20 H 0.1804 -0.1303 0.8298 0.089 Uiso 1 1 calc R . .
C21 C 0.0379(10) 0.0188(6) 0.7856(3) 0.045(2) Uani 1 1 d . B .
C22 C -0.0448(11) 0.0560(6) 0.8360(4) 0.052(2) Uani 1 1 d . . .
C23A C -0.008(2) -0.0043(18) 0.8942(8) 0.059(3) Uani 0.52 1 d P B 1
H23A H 0.067 -0.0701 0.9033 0.071 Uiso 0.52 1 calc PR B 1
C24A C -0.094(2) 0.0421(18) 0.9375(8) 0.059(3) Uani 0.52 1 d P B 1
H24A H -0.081 0.006 0.9785 0.071 Uiso 0.52 1 calc PR B 1
C25A C -0.197(2) 0.139(2) 0.9213(9) 0.059(3) Uani 0.52 1 d P B 1
H25A H -0.2502 0.1674 0.9531 0.071 Uiso 0.52 1 calc PR B 1
C23B C -0.080(2) -0.002(2) 0.8999(9) 0.059(3) Uani 0.48 1 d P B 2
H23B H -0.0324 -0.0815 0.9141 0.071 Uiso 0.48 1 calc PR B 2
C24B C -0.171(2) 0.046(2) 0.9387(9) 0.059(3) Uani 0.48 1 d P B 2
H24B H -0.1737 0.0066 0.9796 0.071 Uiso 0.48 1 calc PR B 2
C25B C -0.262(2) 0.155(2) 0.9185(10) 0.059(3) Uani 0.48 1 d P B 2
H25B H -0.3326 0.19 0.943 0.071 Uiso 0.48 1 calc PR B 2
C26 C -0.2375(11) 0.2049(7) 0.8603(4) 0.054(2) Uani 1 1 d . . .
C27 C -0.3397(8) 0.3158(6) 0.8316(3) 0.0353(16) Uani 1 1 d . B .
C28 C -0.4476(10) 0.3802(9) 0.8627(4) 0.058(3) Uani 1 1 d . . .
H28 H -0.4587 0.3549 0.9048 0.07 Uiso 1 1 calc R B .
C29 C -0.5384(8) 0.4811(9) 0.8321(4) 0.055(2) Uani 1 1 d . B .
H29 H -0.6092 0.5251 0.8531 0.066 Uiso 1 1 calc R . .
C30 C -0.5225(8) 0.5157(9) 0.7698(4) 0.051(2) Uani 1 1 d . . .
H30 H -0.5836 0.5826 0.7479 0.061 Uiso 1 1 calc R B .
C31 C -0.4147(7) 0.4496(6) 0.7404(3) 0.0333(15) Uani 1 1 d . B .
H31 H -0.4057 0.4728 0.6981 0.04 Uiso 1 1 calc R . .
C32 C -0.1525(7) 0.4170(6) 0.6049(3) 0.0308(15) Uani 1 1 d . B .
H32 H -0.0946 0.4528 0.6221 0.037 Uiso 1 1 calc R . .
C33 C -0.1894(9) 0.4677(8) 0.5447(3) 0.046(2) Uani 1 1 d . . .
H33 H -0.1597 0.5361 0.5226 0.055 Uiso 1 1 calc R . .
C34 C -0.2730(10) 0.4111(12) 0.5192(4) 0.073(3) Uani 1 1 d . . .
H34 H -0.2965 0.4384 0.4785 0.087 Uiso 1 1 calc R . .
C35 C -0.3198(8) 0.3153(10) 0.5547(4) 0.058(3) Uani 1 1 d . . .
H35 H -0.3798 0.2795 0.5387 0.07 Uiso 1 1 calc R . .
C36 C -0.2798(7) 0.2713(7) 0.6135(3) 0.0345(16) Uani 1 1 d . B .
C37 C -0.3311(7) 0.1712(7) 0.6542(4) 0.0374(17) Uani 1 1 d . B .
C38 C -0.4114(8) 0.1050(9) 0.6338(5) 0.054(2) Uani 1 1 d . . .
H38 H -0.4317 0.1208 0.5928 0.065 Uiso 1 1 calc R . .
C39 C -0.4599(9) 0.0162(10) 0.6753(6) 0.075(4) Uani 1 1 d . . .
H39 H -0.5147 -0.0287 0.6627 0.09 Uiso 1 1 calc R . .
C40 C -0.4280(9) -0.0067(8) 0.7352(6) 0.064(3) Uani 1 1 d . . .
H40 H -0.4626 -0.066 0.7637 0.077 Uiso 1 1 calc R . .
C41 C -0.3442(8) 0.0585(6) 0.7534(4) 0.0439(19) Uani 1 1 d . B .
H41 H -0.3206 0.0412 0.7941 0.053 Uiso 1 1 calc R . .
C50 C 0.0686(8) 0.1680(7) 0.4867(3) 0.0393(17) Uani 1 1 d . . .
C51 C 0.1647(11) 0.0529(9) 0.4755(6) 0.077(3) Uani 1 1 d . . .
H51A H 0.1772 -0.0065 0.5132 0.116 Uiso 1 1 calc R . .
H51B H 0.2555 0.0685 0.4594 0.116 Uiso 1 1 calc R . .
H51C H 0.1222 0.0239 0.4469 0.116 Uiso 1 1 calc R . .
O1 O 0.0437(7) 0.1857(7) 0.5365(3) 0.0660(18) Uani 1 1 d . . .
N6 N 0.1376(6) 0.3646(5) 0.6872(2) 0.0312(13) Uani 1 1 d . . .
N3 N 0.0042(6) 0.0864(4) 0.7290(2) 0.0264(11) Uani 1 1 d . . .
N4 N -0.1428(7) 0.1588(5) 0.8198(3) 0.0371(14) Uani 1 1 d . A .
N5 N -0.3212(6) 0.3527(5) 0.7697(3) 0.0288(12) Uani 1 1 d . . .
N2 N -0.1940(5) 0.3208(5) 0.6400(2) 0.0253(11) Uani 1 1 d . . .
N1 N -0.2966(5) 0.1458(5) 0.7136(3) 0.0290(12) Uani 1 1 d . . .
C52 C 0.0044(11) 0.2573(10) 0.4313(4) 0.069(3) Uani 1 1 d . . .
H52A H 0.0573 0.2401 0.3954 0.103 Uiso 1 1 calc R . .
H52B H 0.0073 0.3368 0.4343 0.103 Uiso 1 1 calc R . .
H52C H -0.0926 0.252 0.4288 0.103 Uiso 1 1 calc R . .
F1 F 0.5501(6) 0.2498(5) 0.3426(2) 0.0622(13) Uani 1 1 d . . .
F2 F 0.4470(5) 0.2384(5) 0.4823(2) 0.0585(13) Uani 1 1 d . . .
F3 F 0.4795(8) 0.3847(5) 0.4025(4) 0.098(2) Uani 1 1 d . . .
F4 F 0.5146(9) 0.1057(5) 0.4236(3) 0.096(2) Uani 1 1 d . . .
F5 F 0.3405(6) 0.2629(7) 0.3957(3) 0.086(2) Uani 1 1 d . . .
F6 F 0.6586(6) 0.2242(7) 0.4308(3) 0.097(2) Uani 1 1 d . . .
Ru1 Ru -0.15369(5) 0.24213(4) 0.732683(19) 0.0189(2) Uani 1 1 d . A .
P1 P 0.01438(16) 0.34449(13) 0.74639(7) 0.0198(3) Uani 1 1 d . A .
P2 P 0.49971(19) 0.24670(16) 0.41281(9) 0.0331(4) Uani 1 1 d . . .
P3A P 0.2086(5) 0.6312(4) 0.96402(17) 0.1068(14) Uani 1 1 d . . .
F7A F 0.2361(13) 0.6650(11) 0.8928(5) 0.1612(17) Uani 1 1 d . . .
F8A F 0.1888(13) 0.6055(11) 1.0335(5) 0.1612(17) Uani 1 1 d . . .
F9A F 0.1530(13) 0.5118(11) 0.9578(5) 0.1612(17) Uani 1 1 d . . .
F10A F 0.2566(13) 0.7653(11) 0.9605(5) 0.1612(17) Uani 1 1 d . . .
F11A F 0.0598(13) 0.7074(11) 0.9512(5) 0.1612(17) Uani 1 1 d . . .
F12A F 0.3570(13) 0.5459(11) 0.9703(5) 0.1612(17) 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
C2 C1 N6 107.8(8) . . ?
C1 C2 C3 109.2(7) . . ?
C4 C3 C2 106.3(8) . . ?
C3 C4 N6 109.4(7) . . ?
C10 C5 C6 119.7(6) . . ?
C10 C5 P1 120.7(5) . . ?
C6 C5 P1 119.4(5) . . ?
C7 C6 C5 120.2(8) . . ?
C8 C7 C6 121.5(10) . . ?
C7 C8 C9 120.2(8) . . ?
C8 C9 C10 120.3(8) . . ?
C5 C10 C9 118.0(8) . . ?
C16 C11 C12B 116.4(9) . . ?
C16 C11 C12A 119.4(9) . . ?
C16 C11 P1 119.5(5) . . ?
C12B C11 P1 121.4(9) . . ?
C12A C11 P1 119.6(8) . . ?
C13A C12A C11 117.6(14) . . ?
C14A C13A C12A 119.3(15) . . ?
C13A C14A C15 123.0(14) . . ?
C13B C12B C11 122.2(16) . . ?
C12B C13B C14B 118.7(14) . . ?
C15 C14B C13B 118.1(13) . . ?
C14B C15 C16 121.0(10) . . ?
C16 C15 C14A 117.2(9) . . ?
C11 C16 C15 121.0(6) . . ?
N3 C17 C18 121.8(7) . . ?
C19 C18 C17 119.1(8) . . ?
C20 C19 C18 120.4(8) . . ?
C19 C20 C21 119.8(8) . . ?
N3 C21 C22 117.2(7) . . ?
N3 C21 C20 118.7(8) . . ?
C22 C21 C20 124.1(8) . . ?
N4 C22 C23A 126.4(10) . . ?
N4 C22 C21 113.8(6) . . ?
C23A C22 C21 119.3(10) . . ?
N4 C22 C23B 107.7(10) . . ?
C21 C22 C23B 136.1(10) . . ?
C24A C23A C22 112.9(15) . . ?
C25A C24A C23A 120.3(16) . . ?
C24A C25A C26 128.0(15) . . ?
C24B C23B C22 127.0(16) . . ?
C23B C24B C25B 119.9(16) . . ?
C26 C25B C24B 113.2(16) . . ?
C25B C26 N4 128.2(12) . . ?
N4 C26 C25A 108.7(10) . . ?
C25B C26 C27 117.8(11) . . ?
N4 C26 C27 113.3(6) . . ?
C25A C26 C27 137.5(10) . . ?
N5 C27 C28 120.3(8) . . ?
N5 C27 C26 114.8(6) . . ?
C28 C27 C26 124.9(7) . . ?
C29 C28 C27 120.8(8) . . ?
C30 C29 C28 118.9(7) . . ?
C29 C30 C31 118.8(8) . . ?
N5 C31 C30 123.4(7) . . ?
N2 C32 C33 125.1(7) . . ?
C32 C33 C34 116.7(9) . . ?
C35 C34 C33 119.1(7) . . ?
C36 C35 C34 120.7(8) . . ?
C35 C36 N2 122.6(8) . . ?
C35 C36 C37 122.8(7) . . ?
N2 C36 C37 114.6(6) . . ?
N1 C37 C38 121.1(8) . . ?
N1 C37 C36 116.6(6) . . ?
C38 C37 C36 122.4(7) . . ?
C39 C38 C37 118.6(9) . . ?
C38 C39 C40 120.0(8) . . ?
C39 C40 C41 119.8(9) . . ?
N1 C41 C40 120.9(9) . . ?
O1 C50 C52 121.8(8) . . ?
O1 C50 C51 122.0(8) . . ?
C52 C50 C51 116.2(8) . . ?
C4 N6 C1 107.3(6) . . ?
C4 N6 P1 126.8(4) . . ?
C1 N6 P1 124.9(5) . . ?
C17 N3 C21 119.8(6) . . ?
C17 N3 Ru1 128.5(4) . . ?
C21 N3 Ru1 111.5(5) . . ?
C22 N4 C26 122.8(7) . . ?
C22 N4 Ru1 118.5(5) . . ?
C26 N4 Ru1 118.7(5) . . ?
C31 N5 C27 117.8(6) . . ?
C31 N5 Ru1 128.5(5) . . ?
C27 N5 Ru1 113.6(5) . . ?
C32 N2 C36 115.9(6) . . ?
C32 N2 Ru1 128.2(4) . . ?
C36 N2 Ru1 115.8(5) . . ?
C41 N1 C37 119.5(6) . . ?
C41 N1 Ru1 125.3(5) . . ?
C37 N1 Ru1 115.0(5) . . ?
N4 Ru1 N5 79.6(2) . . ?
N4 Ru1 N1 93.9(2) . . ?
N5 Ru1 N1 89.91(19) . . ?
N4 Ru1 N2 171.2(2) . . ?
N5 Ru1 N2 97.6(2) . . ?
N1 Ru1 N2 77.6(2) . . ?
N4 Ru1 N3 78.7(2) . . ?
N5 Ru1 N3 157.4(2) . . ?
N1 Ru1 N3 85.49(19) . . ?
N2 Ru1 N3 102.96(19) . . ?
N4 Ru1 P1 89.37(18) . . ?
N5 Ru1 P1 94.21(14) . . ?
N1 Ru1 P1 175.14(15) . . ?
N2 Ru1 P1 99.22(15) . . ?
N3 Ru1 P1 91.65(14) . . ?
N6 P1 C5 101.4(3) . . ?
N6 P1 C11 100.7(3) . . ?
C5 P1 C11 103.4(3) . . ?
N6 P1 Ru1 115.10(19) . . ?
C5 P1 Ru1 113.5(2) . . ?
C11 P1 Ru1 120.2(2) . . ?
F3 P2 F6 92.6(4) . . ?
F3 P2 F5 90.0(4) . . ?
F6 P2 F5 177.4(4) . . ?
F3 P2 F4 178.0(4) . . ?
F6 P2 F4 89.3(4) . . ?
F5 P2 F4 88.1(4) . . ?
F3 P2 F2 90.1(4) . . ?
F6 P2 F2 90.9(3) . . ?
F5 P2 F2 88.7(3) . . ?
F4 P2 F2 89.2(3) . . ?
F3 P2 F1 92.1(3) . . ?
F6 P2 F1 90.3(3) . . ?
F5 P2 F1 90.0(3) . . ?
F4 P2 F1 88.5(3) . . ?
F2 P2 F1 177.4(3) . . ?
F11A P3A F8A 95.5(6) . . ?
F11A P3A F12A 172.5(7) . . ?
F8A P3A F12A 90.0(6) . . ?
F11A P3A F7A 85.6(6) . . ?
F8A P3A F7A 175.5(8) . . ?
F12A P3A F7A 89.3(6) . . ?
F11A P3A F9A 89.9(7) . . ?
F8A P3A F9A 94.3(7) . . ?
F12A P3A F9A 84.5(7) . . ?
F7A P3A F9A 90.1(6) . . ?
F11A P3A F10A 85.2(7) . . ?
F8A P3A F10A 92.7(6) . . ?
F12A P3A F10A 99.7(7) . . ?
F7A P3A F10A 83.0(6) . . ?
F9A P3A F10A 171.8(6) . . ?
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
C1 C2 1.340(13) . ?
C1 N6 1.404(9) . ?
C2 C3 1.417(13) . ?
C3 C4 1.362(10) . ?
C4 N6 1.378(9) . ?
C5 C10 1.386(10) . ?
C5 C6 1.390(10) . ?
C5 P1 1.826(6) . ?
C6 C7 1.373(12) . ?
C7 C8 1.324(16) . ?
C8 C9 1.390(15) . ?
C9 C10 1.410(12) . ?
C11 C16 1.390(9) . ?
C11 C12B 1.425(18) . ?
C11 C12A 1.464(19) . ?
C11 P1 1.828(7) . ?
C12A C13A 1.44(2) . ?
C13A C14A 1.36(2) . ?
C14A C15 1.430(19) . ?
C12B C13B 1.38(2) . ?
C13B C14B 1.45(2) . ?
C14B C15 1.370(19) . ?
C15 C16 1.395(9) . ?
C17 N3 1.342(9) . ?
C17 C18 1.384(10) . ?
C18 C19 1.365(12) . ?
C19 C20 1.342(14) . ?
C20 C21 1.436(11) . ?
C21 N3 1.357(9) . ?
C21 C22 1.432(12) . ?
C22 N4 1.349(10) . ?
C22 C23A 1.37(2) . ?
C22 C23B 1.491(19) . ?
C23A C24A 1.36(2) . ?
C24A C25A 1.33(2) . ?
C25A C26 1.45(2) . ?
C23B C24B 1.32(3) . ?
C24B C25B 1.38(2) . ?
C25B C26 1.33(2) . ?
C26 N4 1.357(10) . ?
C26 C27 1.489(12) . ?
C27 N5 1.371(9) . ?
C27 C28 1.388(11) . ?
C28 C29 1.377(14) . ?
C29 C30 1.374(13) . ?
C30 C31 1.376(10) . ?
C31 N5 1.352(9) . ?
C32 N2 1.337(9) . ?
C32 C33 1.390(9) . ?
C33 C34 1.393(14) . ?
C34 C35 1.361(15) . ?
C35 C36 1.360(11) . ?
C36 N2 1.365(8) . ?
C36 C37 1.463(11) . ?
C37 N1 1.359(9) . ?
C37 C38 1.389(10) . ?
C38 C39 1.365(16) . ?
C39 C40 1.366(16) . ?
C40 C41 1.380(11) . ?
C41 N1 1.333(9) . ?
C50 O1 1.187(9) . ?
C50 C52 1.505(12) . ?
C50 C51 1.521(12) . ?
N6 P1 1.721(6) . ?
N3 Ru1 2.115(5) . ?
N4 Ru1 1.978(5) . ?
N5 Ru1 2.085(5) . ?
N2 Ru1 2.109(5) . ?
N1 Ru1 2.103(5) . ?
F1 P2 1.613(5) . ?
F2 P2 1.598(5) . ?
F3 P2 1.551(5) . ?
F4 P2 1.591(6) . ?
F5 P2 1.578(5) . ?
F6 P2 1.570(5) . ?
Ru1 P1 2.3104(15) . ?
P3A F11A 1.523(12) . ?
P3A F8A 1.532(11) . ?
P3A F12A 1.548(12) . ?
P3A F7A 1.578(11) . ?
P3A F9A 1.652(13) . ?
P3A F10A 1.725(14) . ?
