#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004364.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_7004364
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_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H40 N5 O3 P Ru, 2(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C40 H52 F12 N5 O5 P3 Ru'
_chemical_formula_weight         1104.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   22.5924(9)
_cell_length_b                   13.7879(7)
_cell_length_c                   15.3670(7)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    180
_cell_measurement_theta_max      32.1231
_cell_measurement_theta_min      2.6993
_cell_measurement_wavelength     0.71073
_cell_volume                     4786.8(4)
_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_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  0.058
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33474
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.9656
_exptl_absorpt_correction_T_min  0.8691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8910
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0894P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                7450
_reflns_number_total             8910
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b806325g.txt
_cod_data_source_block           ([Ru]5)
_cod_database_code               7004364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -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
C1 C 0.7007(3) 0.4685(5) 0.5962(4) 0.0443(15) Uani 1 1 d . . .
H1 H 0.7242 0.4927 0.5472 0.053 Uiso 1 1 calc R . .
C2 C 0.6463(3) 0.5292(6) 0.6069(5) 0.065(2) Uani 1 1 d . . .
H2A H 0.6175 0.494 0.6402 0.097 Uiso 1 1 calc R . .
H2B H 0.6303 0.5444 0.5507 0.097 Uiso 1 1 calc R . .
H2C H 0.6564 0.5882 0.6367 0.097 Uiso 1 1 calc R . .
C3 C 0.6871(4) 0.3619(5) 0.5832(5) 0.068(2) Uani 1 1 d . . .
H3A H 0.7225 0.3246 0.5915 0.102 Uiso 1 1 calc R . .
H3B H 0.6723 0.3518 0.5253 0.102 Uiso 1 1 calc R . .
H3C H 0.6577 0.3418 0.6246 0.102 Uiso 1 1 calc R . .
C4 C 0.7927(3) 0.7305(4) 0.6479(4) 0.0477(15) Uani 1 1 d . . .
H4 H 0.8047 0.7407 0.7085 0.057 Uiso 1 1 calc R . .
C5 C 0.7422(4) 0.7967(5) 0.6273(5) 0.069(2) Uani 1 1 d . . .
H5A H 0.7277 0.7829 0.57 0.103 Uiso 1 1 calc R . .
H5B H 0.7554 0.8628 0.6299 0.103 Uiso 1 1 calc R . .
H5C H 0.711 0.787 0.6689 0.103 Uiso 1 1 calc R . .
C6 C 0.8451(4) 0.7457(7) 0.5899(5) 0.082(3) Uani 1 1 d . . .
H6A H 0.871 0.6907 0.5937 0.122 Uiso 1 1 calc R . .
H6B H 0.866 0.803 0.6078 0.122 Uiso 1 1 calc R . .
H6C H 0.8319 0.7533 0.5309 0.122 Uiso 1 1 calc R . .
C10 C 0.9030(2) 0.6395(4) 0.8275(4) 0.0380(13) Uani 1 1 d . . .
H10 H 0.8945 0.6381 0.7683 0.046 Uiso 1 1 calc R . .
C11 C 0.9597(2) 0.6648(4) 0.8533(5) 0.0432(12) Uani 1 1 d . . .
H11 H 0.989 0.6774 0.8123 0.052 Uiso 1 1 calc R . .
C12 C 0.9714(3) 0.6708(4) 0.9398(4) 0.0460(15) Uani 1 1 d . . .
H12 H 1.009 0.6891 0.9584 0.055 Uiso 1 1 calc R . .
C13 C 0.9279(2) 0.6499(4) 1.0005(4) 0.0405(13) Uani 1 1 d . . .
H13 H 0.9357 0.6538 1.0598 0.049 Uiso 1 1 calc R . .
C14 C 0.8722(2) 0.6230(3) 0.9702(3) 0.0271(10) Uani 1 1 d . . .
C15 C 0.8238(2) 0.6016(3) 1.0296(3) 0.0268(11) Uani 1 1 d . . .
C16 C 0.8280(3) 0.6029(4) 1.1194(4) 0.0403(13) Uani 1 1 d . . .
H16 H 0.8646 0.6138 1.1455 0.048 Uiso 1 1 calc R . .
C17 C 0.7789(3) 0.5883(4) 1.1705(4) 0.0429(15) Uani 1 1 d . . .
H17 H 0.7821 0.5879 1.2309 0.051 Uiso 1 1 calc R . .
C18 C 0.7246(3) 0.5741(4) 1.1308(4) 0.0425(15) Uani 1 1 d . . .
H18 H 0.6902 0.5671 1.1634 0.051 Uiso 1 1 calc R . .
C19 C 0.7235(2) 0.5709(4) 1.0415(4) 0.0357(13) Uani 1 1 d . . .
H19 H 0.6873 0.5597 1.0144 0.043 Uiso 1 1 calc R . .
C20 C 0.7479(2) 0.7930(4) 0.8595(5) 0.0362(11) Uani 1 1 d . . .
H20 H 0.7885 0.8019 0.8651 0.043 Uiso 1 1 calc R . .
C21 C 0.7124(3) 0.8728(4) 0.8601(6) 0.0551(16) Uani 1 1 d . . .
H21 H 0.7288 0.9345 0.8642 0.066 Uiso 1 1 calc R . .
C22 C 0.6527(3) 0.8617(4) 0.8547(6) 0.0595(17) Uani 1 1 d . . .
H22 H 0.6278 0.9155 0.8571 0.071 Uiso 1 1 calc R . .
C23 C 0.6292(2) 0.7690(4) 0.8456(5) 0.0466(14) Uani 1 1 d . . .
H23 H 0.5886 0.7596 0.8399 0.056 Uiso 1 1 calc R . .
C24 C 0.6676(2) 0.6915(4) 0.8452(4) 0.0343(12) Uani 1 1 d . . .
C25 C 0.6462(2) 0.5905(4) 0.8398(4) 0.0339(13) Uani 1 1 d . . .
C26 C 0.5880(2) 0.5579(5) 0.8347(4) 0.0463(17) Uani 1 1 d . . .
H26 H 0.557 0.602 0.8299 0.056 Uiso 1 1 calc R . .
C27 C 0.5768(2) 0.4598(5) 0.8370(4) 0.0500(17) Uani 1 1 d . . .
H27 H 0.5381 0.4374 0.8328 0.06 Uiso 1 1 calc R . .
C28 C 0.6233(2) 0.3939(5) 0.8455(5) 0.0475(14) Uani 1 1 d . . .
H28 H 0.616 0.3275 0.8473 0.057 Uiso 1 1 calc R . .
C29 C 0.6805(2) 0.4294(3) 0.8511(6) 0.0320(9) Uani 1 1 d . . .
C30 C 0.7357(2) 0.3709(3) 0.8558(5) 0.0359(11) Uani 1 1 d . . .
C31 C 0.7356(3) 0.2699(4) 0.8591(6) 0.0505(15) Uani 1 1 d . . .
H31 H 0.7003 0.2353 0.8577 0.061 Uiso 1 1 calc R . .
C32 C 0.7890(4) 0.2228(4) 0.8643(6) 0.064(2) Uani 1 1 d . . .
H32 H 0.7901 0.1555 0.8666 0.077 Uiso 1 1 calc R . .
C33 C 0.8414(3) 0.2753(4) 0.8661(5) 0.0539(17) Uani 1 1 d . . .
H33 H 0.8777 0.2436 0.8676 0.065 Uiso 1 1 calc R . .
C34 C 0.8389(2) 0.3750(4) 0.8658(4) 0.0422(14) Uani 1 1 d . . .
H34 H 0.874 0.4101 0.8684 0.051 Uiso 1 1 calc R . .
C50 C 0.9516(3) 0.1054(5) 0.5698(4) 0.0509(16) Uani 1 1 d . . .
C51 C 0.9552(4) 0.0003(6) 0.5667(6) 0.080(2) Uani 1 1 d . . .
H51A H 0.925 -0.0244 0.5287 0.119 Uiso 1 1 calc R . .
H51B H 0.9497 -0.0256 0.6241 0.119 Uiso 1 1 calc R . .
H51C H 0.9934 -0.0186 0.5451 0.119 Uiso 1 1 calc R . .
C52 C 0.9939(4) 0.1546(7) 0.6271(6) 0.083(3) Uani 1 1 d . . .
H52A H 0.983 0.2216 0.6328 0.124 Uiso 1 1 calc R . .
H52B H 1.0329 0.15 0.6026 0.124 Uiso 1 1 calc R . .
H52C H 0.9934 0.1243 0.6833 0.124 Uiso 1 1 calc R . .
C53 C 0.0516(3) 0.7027(6) 0.6142(5) 0.0601(18) Uani 1 1 d . . .
C54 C 0.0779(5) 0.6110(7) 0.5878(8) 0.112(4) Uani 1 1 d . . .
H54A H 0.1196 0.6196 0.5785 0.168 Uiso 1 1 calc R . .
H54B H 0.0596 0.5891 0.5349 0.168 Uiso 1 1 calc R . .
H54C H 0.0717 0.5636 0.6327 0.168 Uiso 1 1 calc R . .
C55 C 0.0378(8) 0.7702(8) 0.5366(8) 0.155(6) Uani 1 1 d . . .
H55A H 0.0021 0.8058 0.5484 0.232 Uiso 1 1 calc R . .
H55B H 0.0326 0.732 0.4849 0.232 Uiso 1 1 calc R . .
H55C H 0.07 0.8147 0.5284 0.232 Uiso 1 1 calc R . .
N2 N 0.85970(17) 0.6169(3) 0.8840(3) 0.0279(9) Uani 1 1 d . A .
N1 N 0.77135(18) 0.5828(3) 0.9910(4) 0.0272(12) Uani 1 1 d . A .
N3 N 0.72749(15) 0.7030(3) 0.8512(4) 0.0285(8) Uani 1 1 d . A .
N4 N 0.69082(15) 0.5254(3) 0.8461(3) 0.0279(8) Uani 1 1 d . A .
N5 N 0.78643(18) 0.4243(3) 0.8617(4) 0.0305(10) Uani 1 1 d . A .
O1 O 0.73584(17) 0.4714(3) 0.6758(2) 0.0393(9) Uani 1 1 d . . .
O2 O 0.77163(17) 0.6327(3) 0.6383(3) 0.0391(9) Uani 1 1 d . . .
O3 O 0.84514(17) 0.5056(3) 0.6883(2) 0.0425(10) Uani 1 1 d . . .
C7A C 0.8581(6) 0.4464(11) 0.6106(8) 0.033(3) Uani 0.54 1 d PU A 1
H7A H 0.83 0.4639 0.5646 0.039 Uiso 0.54 1 calc PR A 1
C8A C 0.8508(9) 0.3376(11) 0.6313(11) 0.060(4) Uani 0.54 1 d PU A 1
H8A1 H 0.8783 0.3194 0.676 0.09 Uiso 0.54 1 calc PR A 1
H8A2 H 0.8584 0.3002 0.5798 0.09 Uiso 0.54 1 calc PR A 1
H8A3 H 0.8112 0.3255 0.651 0.09 Uiso 0.54 1 calc PR A 1
C9A C 0.9169(8) 0.4702(14) 0.5817(13) 0.069(5) Uani 0.54 1 d PU A 1
H9A1 H 0.944 0.4645 0.6296 0.103 Uiso 0.54 1 calc PR A 1
H9A2 H 0.9175 0.5356 0.5602 0.103 Uiso 0.54 1 calc PR A 1
H9A3 H 0.9285 0.4265 0.5362 0.103 Uiso 0.54 1 calc PR A 1
C7B C 0.8679(9) 0.4798(18) 0.598(2) 0.083(9) Uani 0.46 1 d PDU A 2
H7B H 0.8439 0.5025 0.5492 0.1 Uiso 0.46 1 calc PR A 2
C8B C 0.8655(15) 0.3739(19) 0.617(2) 0.112(12) Uani 0.46 1 d PDU A 2
H8B1 H 0.8241 0.334 0.5999 0.169 Uiso 0.46 1 d P B 2
H8B2 H 0.8739 0.3359 0.6708 0.169 Uiso 0.46 1 d P C 2
H8B3 H 0.8907 0.3273 0.5721 0.169 Uiso 0.46 1 d P D 2
C9B C 0.9316(9) 0.5074(18) 0.5966(18) 0.077(7) Uani 0.46 1 d PDU A 2
H9B1 H 0.9351 0.5767 0.5996 0.116 Uiso 0.46 1 calc PR A 2
H9B2 H 0.9493 0.4846 0.5436 0.116 Uiso 0.46 1 calc PR A 2
H9B3 H 0.9515 0.4787 0.6454 0.116 Uiso 0.46 1 calc PR A 2
O4 O 0.9176(2) 0.1500(4) 0.5249(4) 0.0675(14) Uani 1 1 d . . .
O5 O 0.0443(5) 0.7318(7) 0.6826(5) 0.144(3) Uani 1 1 d . . .
F1 F 0.83471(17) 0.9989(3) 0.8800(3) 0.0766(14) Uani 1 1 d . . .
F2 F 0.95331(17) 0.9340(3) 0.7844(3) 0.0722(12) Uani 1 1 d . . .
F3 F 0.8567(2) 0.9115(4) 0.7595(3) 0.0873(15) Uani 1 1 d . . .
F4 F 0.9306(2) 1.0253(6) 0.9007(4) 0.116(2) Uani 1 1 d . . .
F5 F 0.8927(2) 0.8720(3) 0.8885(3) 0.0902(16) Uani 1 1 d . . .
F6 F 0.8923(2) 1.0594(3) 0.7741(4) 0.0879(15) Uani 1 1 d . . .
P1 P 0.78164(7) 0.55029(12) 0.70834(10) 0.0289(3) Uani 1 1 d . A .
P2 P 0.89479(7) 0.96591(12) 0.83180(10) 0.0428(4) Uani 1 1 d . . .
P3 P 0.04593(8) 0.37760(12) 0.81874(12) 0.0499(4) Uani 1 1 d D . .
F7A F 0.0621(5) 0.3119(9) 0.7416(9) 0.1069(11) Uani 0.55 1 d P E 1
F8A F 0.0435(5) 0.4697(7) 0.8811(7) 0.1069(11) Uani 0.55 1 d PD E 1
F9A F 0.0217(4) 0.2741(5) 0.8436(9) 0.1069(11) Uani 0.55 1 d PD E 1
F10A F 0.0564(5) 0.4727(6) 0.7665(8) 0.1069(11) Uani 0.55 1 d PD E 1
F11A F -0.0232(3) 0.3949(9) 0.8154(8) 0.1069(11) Uani 0.55 1 d PD E 1
F12A F 0.1153(3) 0.3718(8) 0.8291(9) 0.1069(11) Uani 0.55 1 d PD E 1
F7B F 0.0801(6) 0.2938(9) 0.7633(10) 0.1069(11) Uani 0.45 1 d PD E 2
F8B F 0.0178(7) 0.4360(9) 0.8962(8) 0.1069(11) Uani 0.45 1 d PD E 2
F9B F 0.0615(6) 0.3149(8) 0.9024(7) 0.1069(11) Uani 0.45 1 d PD E 2
F10B F 0.0372(6) 0.4178(9) 0.7253(7) 0.1069(11) Uani 0.45 1 d PD E 2
F11B F -0.0177(4) 0.3398(10) 0.8047(10) 0.1069(11) Uani 0.45 1 d PD E 2
F12B F 0.1135(4) 0.4169(8) 0.8250(11) 0.1069(11) Uani 0.45 1 d PD E 2
Ru1 Ru 0.772961(14) 0.57181(2) 0.85386(3) 0.02312(11) 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
O1 C1 C2 109.8(5) . . ?
O1 C1 C3 104.3(5) . . ?
C2 C1 C3 113.0(6) . . ?
O2 C4 C5 107.4(6) . . ?
O2 C4 C6 109.4(6) . . ?
C5 C4 C6 113.0(6) . . ?
N2 C10 C11 123.1(5) . . ?
C12 C11 C10 118.4(6) . . ?
C11 C12 C13 120.5(5) . . ?
C12 C13 C14 118.2(5) . . ?
N2 C14 C13 122.1(5) . . ?
N2 C14 C15 116.3(4) . . ?
C13 C14 C15 121.6(5) . . ?
N1 C15 C16 120.1(5) . . ?
N1 C15 C14 115.0(5) . . ?
C16 C15 C14 124.8(5) . . ?
C17 C16 C15 120.8(6) . . ?
C16 C17 C18 119.0(6) . . ?
C19 C18 C17 117.5(6) . . ?
N1 C19 C18 124.1(6) . . ?
N3 C20 C21 123.4(5) . . ?
C22 C21 C20 119.6(6) . . ?
C21 C22 C23 119.2(5) . . ?
C24 C23 C22 118.3(5) . . ?
N3 C24 C23 122.3(5) . . ?
N3 C24 C25 115.9(4) . . ?
C23 C24 C25 121.7(5) . . ?
N4 C25 C26 119.6(5) . . ?
N4 C25 C24 112.2(4) . . ?
C26 C25 C24 128.0(5) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 120.3(5) . . ?
C29 C28 C27 118.5(5) . . ?
N4 C29 C28 120.4(5) . . ?
N4 C29 C30 113.0(4) . . ?
C28 C29 C30 126.3(5) . . ?
N5 C30 C31 122.5(5) . . ?
N5 C30 C29 114.4(4) . . ?
C31 C30 C29 122.9(5) . . ?
C32 C31 C30 118.3(6) . . ?
C31 C32 C33 120.3(5) . . ?
C34 C33 C32 119.1(6) . . ?
N5 C34 C33 122.1(6) . . ?
O4 C50 C51 121.8(7) . . ?
O4 C50 C52 121.7(7) . . ?
C51 C50 C52 116.4(7) . . ?
O5 C53 C54 128.5(10) . . ?
O5 C53 C55 118.1(9) . . ?
C54 C53 C55 113.1(8) . . ?
C10 N2 C14 117.7(4) . . ?
C10 N2 Ru1 127.1(3) . . ?
C14 N2 Ru1 115.2(3) . . ?
C19 N1 C15 118.4(5) . . ?
C19 N1 Ru1 125.6(4) . . ?
C15 N1 Ru1 115.9(4) . . ?
C20 N3 C24 117.2(4) . . ?
C20 N3 Ru1 129.7(3) . . ?
C24 N3 Ru1 113.0(3) . . ?
C29 N4 C25 121.8(4) . . ?
C29 N4 Ru1 118.7(3) . . ?
C25 N4 Ru1 119.5(3) . . ?
C30 N5 C34 117.5(4) . . ?
C30 N5 Ru1 113.9(3) . . ?
C34 N5 Ru1 128.4(4) . . ?
C1 O1 P1 129.8(4) . . ?
C4 O2 P1 123.8(4) . . ?
C7A O3 P1 123.3(6) . . ?
C7B O3 P1 125.0(10) . . ?
C9A C7A O3 107.8(13) . . ?
C9A C7A C8A 112.6(13) . . ?
O3 C7A C8A 110.5(11) . . ?
C8B C7B C9B 107(2) . . ?
C8B C7B O3 93(2) . . ?
C9B C7B O3 106(2) . . ?
O2 P1 O1 100.7(2) . . ?
O2 P1 O3 106.0(2) . . ?
O1 P1 O3 105.2(2) . . ?
O2 P1 Ru1 124.44(17) . . ?
O1 P1 Ru1 110.21(17) . . ?
O3 P1 Ru1 108.67(16) . . ?
F5 P2 F4 94.1(4) . . ?
F5 P2 F6 176.2(3) . . ?
F4 P2 F6 88.3(4) . . ?
F5 P2 F2 92.9(3) . . ?
F4 P2 F2 91.5(3) . . ?
F6 P2 F2 89.9(3) . . ?
F5 P2 F3 89.0(3) . . ?
F4 P2 F3 176.5(4) . . ?
F6 P2 F3 88.5(3) . . ?
F2 P2 F3 90.0(3) . . ?
F5 P2 F1 87.3(3) . . ?
F4 P2 F1 88.6(3) . . ?
F6 P2 F1 89.9(3) . . ?
F2 P2 F1 179.7(3) . . ?
F3 P2 F1 89.9(3) . . ?
F7A P3 F11B 85.1(8) . . ?
F7A P3 F10B 61.8(6) . . ?
F11B P3 F10B 82.7(8) . . ?
F7A P3 F10A 93.6(7) . . ?
F11B P3 F10A 110.7(7) . . ?
F7A P3 F8B 169.4(8) . . ?
F11B P3 F8B 84.4(8) . . ?
F10B P3 F8B 117.9(7) . . ?
F10A P3 F8B 91.2(6) . . ?
F7A P3 F9A 74.7(7) . . ?
F11B P3 F9A 53.5(6) . . ?
F10B P3 F9A 120.3(7) . . ?
F10A P3 F9A 160.3(7) . . ?
F8B P3 F9A 98.0(7) . . ?
F7A P3 F12A 79.1(7) . . ?
F11B P3 F12A 157.2(7) . . ?
F10B P3 F12A 103.7(7) . . ?
F10A P3 F12A 86.7(6) . . ?
F8B P3 F12A 110.6(8) . . ?
F9A P3 F12A 106.0(5) . . ?
F7A P3 F11A 107.4(7) . . ?
F10B P3 F11A 77.9(7) . . ?
F10A P3 F11A 90.4(6) . . ?
F8B P3 F11A 63.1(7) . . ?
F9A P3 F11A 78.5(5) . . ?
F12A P3 F11A 173.0(7) . . ?
F7A P3 F9B 104.5(6) . . ?
F11B P3 F9B 97.8(7) . . ?
F10B P3 F9B 166.2(7) . . ?
F10A P3 F9B 147.4(7) . . ?
F8B P3 F9B 75.8(7) . . ?
F9A P3 F9B 52.2(6) . . ?
F12A P3 F9B 70.8(6) . . ?
F11A P3 F9B 109.1(7) . . ?
F7A P3 F8A 160.7(7) . . ?
F11B P3 F8A 108.7(7) . . ?
F10B P3 F8A 105.6(6) . . ?
F10A P3 F8A 69.1(6) . . ?
F9A P3 F8A 124.3(7) . . ?
F12A P3 F8A 90.8(6) . . ?
F11A P3 F8A 82.2(6) . . ?
F9B P3 F8A 87.4(6) . . ?
F7A P3 F12B 91.1(7) . . ?
F11B P3 F12B 175.3(8) . . ?
F10B P3 F12B 93.1(8) . . ?
F10A P3 F12B 66.8(6) . . ?
F8B P3 F12B 99.5(8) . . ?
F9A P3 F12B 128.0(6) . . ?
F11A P3 F12B 151.7(6) . . ?
F9B P3 F12B 85.7(7) . . ?
F8A P3 F12B 74.4(7) . . ?
F11B P3 F7B 97.4(8) . . ?
F10B P3 F7B 80.2(7) . . ?
F10A P3 F7B 104.8(7) . . ?
F8B P3 F7B 161.9(8) . . ?
F9A P3 F7B 69.5(7) . . ?
F12A P3 F7B 63.0(7) . . ?
F11A P3 F7B 123.9(7) . . ?
F9B P3 F7B 86.1(7) . . ?
F8A P3 F7B 153.7(7) . . ?
F12B P3 F7B 79.7(7) . . ?
N4 Ru1 N5 79.74(16) . . ?
N4 Ru1 N3 79.37(15) . . ?
N5 Ru1 N3 158.81(16) . . ?
N4 Ru1 N2 170.66(18) . . ?
N5 Ru1 N2 98.12(16) . . ?
N3 Ru1 N2 101.93(15) . . ?
N4 Ru1 N1 93.86(18) . . ?
N5 Ru1 N1 90.9(2) . . ?
N3 Ru1 N1 87.1(2) . . ?
N2 Ru1 N1 77.03(16) . . ?
N4 Ru1 P1 88.82(15) . . ?
N5 Ru1 P1 85.16(19) . . ?
N3 Ru1 P1 97.90(18) . . ?
N2 Ru1 P1 100.10(12) . . ?
N1 Ru1 P1 174.74(13) . . ?
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 O1 1.460(7) . ?
C1 C2 1.494(10) . ?
C1 C3 1.515(10) . ?
C4 O2 1.436(7) . ?
C4 C5 1.495(11) . ?
C4 C6 1.498(10) . ?
C10 N2 1.345(7) . ?
C10 C11 1.384(7) . ?
C11 C12 1.358(10) . ?
C12 C13 1.386(9) . ?
C13 C14 1.392(7) . ?
C14 N2 1.356(7) . ?
C14 C15 1.455(7) . ?
C15 N1 1.350(6) . ?
C15 C16 1.384(8) . ?
C16 C17 1.374(8) . ?
C17 C18 1.385(8) . ?
C18 C19 1.374(9) . ?
C19 N1 1.341(7) . ?
C20 N3 1.331(6) . ?
C20 C21 1.362(7) . ?
C21 C22 1.360(9) . ?
C22 C23 1.392(9) . ?
C23 C24 1.376(7) . ?
C24 N3 1.366(6) . ?
C24 C25 1.477(7) . ?
C25 N4 1.353(6) . ?
C25 C26 1.392(7) . ?
C26 C27 1.377(9) . ?
C27 C28 1.396(9) . ?
C28 C29 1.386(7) . ?
C29 N4 1.346(6) . ?
C29 C30 1.487(7) . ?
C30 N5 1.366(6) . ?
C30 C31 1.393(7) . ?
C31 C32 1.372(9) . ?
C32 C33 1.387(10) . ?
C33 C34 1.376(8) . ?
C34 N5 1.367(6) . ?
C50 O4 1.202(8) . ?
C50 C51 1.452(11) . ?
C50 C52 1.465(10) . ?
C53 O5 1.138(9) . ?
C53 C54 1.455(12) . ?
C53 C55 1.544(13) . ?
N2 Ru1 2.108(4) . ?
N1 Ru1 2.113(5) . ?
N3 Ru1 2.080(4) . ?
N4 Ru1 1.966(3) . ?
N5 Ru1 2.060(4) . ?
O1 P1 1.582(4) . ?
O2 P1 1.582(4) . ?
O3 C7A 1.476(13) . ?
O3 C7B 1.52(3) . ?
O3 P1 1.592(4) . ?
C7A C9A 1.44(2) . ?
C7A C8A 1.54(2) . ?
C7B C8B 1.488(10) . ?
C7B C9B 1.489(10) . ?
F1 P2 1.612(4) . ?
F2 P2 1.572(4) . ?
F3 P2 1.593(5) . ?
F4 P2 1.564(5) . ?
F5 P2 1.561(4) . ?
F6 P2 1.565(5) . ?
P1 Ru1 2.2644(16) . ?
P3 F7A 1.536(13) . ?
P3 F11B 1.544(8) . ?
P3 F10B 1.551(9) . ?
P3 F10A 1.555(8) . ?
P3 F8B 1.571(9) . ?
P3 F9A 1.575(7) . ?
P3 F12A 1.578(8) . ?
P3 F11A 1.580(8) . ?
P3 F9B 1.589(8) . ?
P3 F8A 1.593(8) . ?
P3 F12B 1.622(9) . ?
P3 F7B 1.631(9) . ?
