# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_6a
#TrackingRef 'web_deposit_cif_file_0_PabloAlbores_1357754851.cadranel_etal.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H39 N11 O4.50 Os P Ru'
_chemical_formula_weight         1248.21

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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P -1'
_symmetry_cell_setting           triclinic

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9482(5)
_cell_length_b                   13.3888(5)
_cell_length_c                   17.3370(6)
_cell_angle_alpha                101.641(3)
_cell_angle_beta                 96.360(3)
_cell_angle_gamma                114.494(4)
_cell_volume                     2614.29(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    49359
_cell_measurement_theta_min      3.5921
_cell_measurement_theta_max      27.4246

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1234
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            113812
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         27.00
_reflns_number_total             11376
_reflns_number_gt                9282
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+2.8946P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11376
_refine_ls_number_parameters     651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1113
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.1214(4) 0.3549(4) 0.6775(3) 0.0376(9) Uani 1 1 d . . .
C5 C 0.2387(4) 0.4193(4) 0.8426(3) 0.0469(11) Uani 1 1 d . . .
C3 C 0.2486(4) 0.2318(4) 0.7257(3) 0.0468(11) Uani 1 1 d . . .
C4 C 0.4544(4) 0.4479(4) 0.7937(3) 0.0496(11) Uani 1 1 d . . .
C2 C 0.3372(4) 0.3832(4) 0.6246(3) 0.0478(11) Uani 1 1 d . . .
C7 C -0.0730(4) 0.3496(4) 0.8081(3) 0.0476(11) Uani 1 1 d . . .
H7 H -0.0012 0.3548 0.8004 0.057 Uiso 1 1 calc R . .
C6 C 0.3313(5) 0.5667(4) 0.7358(3) 0.0501(11) Uani 1 1 d . . .
C8 C -0.0861(5) 0.3815(5) 0.8860(3) 0.0574(13) Uani 1 1 d . . .
H8 H -0.0247 0.4058 0.9298 0.069 Uiso 1 1 calc R . .
C9 C -0.1908(6) 0.3766(5) 0.8978(3) 0.0636(14) Uani 1 1 d . . .
H9 H -0.2007 0.3996 0.9497 0.076 Uiso 1 1 calc R . .
C10 C -0.2821(5) 0.3369(5) 0.8315(3) 0.0579(13) Uani 1 1 d . . .
H10 H -0.3539 0.3328 0.8382 0.070 Uiso 1 1 calc R . .
C11 C -0.2641(4) 0.3040(4) 0.7558(3) 0.0445(10) Uani 1 1 d . . .
C12 C -0.3562(4) 0.2549(4) 0.6816(3) 0.0435(10) Uani 1 1 d . . .
C13 C -0.4694(5) 0.2376(5) 0.6803(3) 0.0563(12) Uani 1 1 d . . .
H13 H -0.4904 0.2621 0.7275 0.068 Uiso 1 1 calc R . .
C14 C -0.5499(5) 0.1847(5) 0.6094(4) 0.0624(14) Uani 1 1 d . . .
H14 H -0.6267 0.1707 0.6085 0.075 Uiso 1 1 calc R . .
C15 C -0.5185(5) 0.1522(5) 0.5398(4) 0.0613(14) Uani 1 1 d . . .
H15 H -0.5731 0.1160 0.4911 0.074 Uiso 1 1 calc R . .
C16 C -0.4035(4) 0.1741(5) 0.5431(3) 0.0541(12) Uani 1 1 d . . .
H16 H -0.3817 0.1528 0.4955 0.065 Uiso 1 1 calc R . .
C31 C -0.1770(5) 0.0459(5) 0.6470(4) 0.0630(15) Uani 1 1 d . . .
H31 H -0.1853 0.0713 0.6989 0.076 Uiso 1 1 calc R . .
C30 C -0.1788(7) -0.0598(6) 0.6239(5) 0.087(2) Uani 1 1 d . . .
H30 H -0.1868 -0.1042 0.6598 0.105 Uiso 1 1 calc R . .
C29 C -0.1685(8) -0.0982(6) 0.5466(5) 0.093(3) Uani 1 1 d . . .
H29 H -0.1708 -0.1697 0.5296 0.112 Uiso 1 1 calc R . .
C28 C -0.1549(5) -0.0311(5) 0.4949(4) 0.0686(17) Uani 1 1 d . . .
H28 H -0.1455 -0.0554 0.4432 0.082 Uiso 1 1 calc R . .
C27 C -0.1551(4) 0.0741(4) 0.5208(3) 0.0480(11) Uani 1 1 d . . .
C26 C -0.1496(4) 0.1480(5) 0.4687(3) 0.0517(11) Uani 1 1 d . . .
C25 C -0.1533(6) 0.1241(6) 0.3865(3) 0.0743(17) Uani 1 1 d . . .
H25 H -0.1548 0.0561 0.3590 0.089 Uiso 1 1 calc R . .
C24 C -0.1548(8) 0.2019(8) 0.3464(4) 0.095(2) Uani 1 1 d . . .
H24 H -0.1569 0.1866 0.2913 0.114 Uiso 1 1 calc R . .
C23 C -0.1533(7) 0.3016(8) 0.3862(4) 0.089(2) Uani 1 1 d . . .
H23 H -0.1558 0.3535 0.3584 0.106 Uiso 1 1 calc R . .
C22 C -0.1481(5) 0.3248(5) 0.4689(3) 0.0609(14) Uani 1 1 d . . .
C21 C -0.1454(5) 0.4270(5) 0.5234(4) 0.0644(15) Uani 1 1 d . . .
C20 C -0.1528(8) 0.5150(7) 0.4963(6) 0.102(3) Uani 1 1 d . . .
H20 H -0.1591 0.5121 0.4419 0.122 Uiso 1 1 calc R . .
C19 C -0.1510(10) 0.6029(8) 0.5483(7) 0.127(4) Uani 1 1 d . . .
H19 H -0.1556 0.6623 0.5306 0.153 Uiso 1 1 calc R . .
C18 C -0.1424(9) 0.6063(7) 0.6277(7) 0.111(3) Uani 1 1 d . . .
H18 H -0.1414 0.6680 0.6644 0.134 Uiso 1 1 calc R . .
C17 C -0.1351(6) 0.5175(5) 0.6540(5) 0.078(2) Uani 1 1 d . . .
H17 H -0.1287 0.5206 0.7085 0.094 Uiso 1 1 calc R . .
C32 C 0.8475(5) 0.9924(5) 0.8902(3) 0.0545(12) Uani 1 1 d . . .
C33 C 0.8698(6) 0.8979(6) 0.8821(4) 0.0706(16) Uani 1 1 d . . .
H33 H 0.8273 0.8378 0.9024 0.085 Uiso 1 1 calc R . .
C34 C 0.9579(7) 0.8960(7) 0.8427(5) 0.086(2) Uani 1 1 d . . .
H34 H 0.9728 0.8328 0.8358 0.103 Uiso 1 1 calc R . .
C35 C 1.0223(6) 0.9845(7) 0.8140(4) 0.0799(19) Uani 1 1 d . . .
H35 H 1.0811 0.9816 0.7887 0.096 Uiso 1 1 calc R . .
C36 C 1.0009(6) 1.0791(7) 0.8224(4) 0.0749(17) Uani 1 1 d . . .
H36 H 1.0455 1.1401 0.8036 0.090 Uiso 1 1 calc R . .
C37 C 0.9127(6) 1.0808(5) 0.8590(4) 0.0655(15) Uani 1 1 d . . .
H37 H 0.8962 1.1427 0.8631 0.079 Uiso 1 1 calc R . .
C44 C 0.6559(5) 0.8728(4) 0.9666(3) 0.0520(12) Uani 1 1 d . . .
C49 C 0.7095(6) 0.8557(6) 1.0336(4) 0.0762(18) Uani 1 1 d . . .
H49 H 0.7840 0.9094 1.0618 0.091 Uiso 1 1 calc R . .
C48 C 0.6516(8) 0.7589(7) 1.0579(4) 0.089(2) Uani 1 1 d . . .
H48 H 0.6870 0.7479 1.1030 0.107 Uiso 1 1 calc R . .
C47 C 0.5434(8) 0.6794(5) 1.0164(4) 0.083(2) Uani 1 1 d . . .
H47 H 0.5057 0.6138 1.0328 0.100 Uiso 1 1 calc R . .
C46 C 0.4889(7) 0.6950(5) 0.9499(4) 0.082(2) Uani 1 1 d . . .
H46 H 0.4142 0.6412 0.9223 0.098 Uiso 1 1 calc R . .
C45 C 0.5461(6) 0.7911(5) 0.9249(3) 0.0644(15) Uani 1 1 d . . .
H45 H 0.5103 0.8010 0.8795 0.077 Uiso 1 1 calc R . .
C43 C 0.6327(5) 1.0128(5) 0.8632(3) 0.0601(14) Uani 1 1 d . . .
C38 C 0.6026(7) 0.9450(7) 0.7846(4) 0.086(2) Uani 1 1 d . . .
H38 H 0.6387 0.8991 0.7696 0.104 Uiso 1 1 calc R . .
C39 C 0.5184(9) 0.9464(9) 0.7286(5) 0.112(3) Uani 1 1 d . . .
H39 H 0.4994 0.9026 0.6755 0.134 Uiso 1 1 calc R . .
C40 C 0.4636(8) 1.0109(10) 0.7506(7) 0.121(4) Uani 1 1 d . . .
H40 H 0.4058 1.0095 0.7128 0.146 Uiso 1 1 calc R . .
C41 C 0.4926(7) 1.0786(9) 0.8285(7) 0.108(3) Uani 1 1 d . . .
H41 H 0.4550 1.1231 0.8433 0.129 Uiso 1 1 calc R . .
C42 C 0.5786(6) 1.0796(6) 0.8845(5) 0.0781(18) Uani 1 1 d . . .
H42 H 0.5996 1.1261 0.9370 0.094 Uiso 1 1 calc R . .
C50 C 0.7873(5) 1.1204(5) 1.0234(3) 0.0573(13) Uani 1 1 d . . .
C55 C 0.8960(6) 1.2124(5) 1.0375(4) 0.0648(14) Uani 1 1 d . . .
H55 H 0.9467 1.2107 1.0039 0.078 Uiso 1 1 calc R . .
C54 C 0.9282(7) 1.3067(5) 1.1021(4) 0.083(2) Uani 1 1 d . . .
H54 H 1.0015 1.3680 1.1122 0.100 Uiso 1 1 calc R . .
C52 C 0.7484(8) 1.2195(7) 1.1387(4) 0.086(2) Uani 1 1 d . . .
H52 H 0.6987 1.2218 1.1732 0.103 Uiso 1 1 calc R . .
C53 C 0.8548(8) 1.3112(6) 1.1509(4) 0.083(2) Uani 1 1 d . . .
H53 H 0.8765 1.3766 1.1927 0.100 Uiso 1 1 calc R . .
C51 C 0.7151(6) 1.1238(6) 1.0755(4) 0.0741(17) Uani 1 1 d . . .
H51 H 0.6435 1.0611 1.0680 0.089 Uiso 1 1 calc R . .
N1 N 0.0266(3) 0.3320(3) 0.6514(2) 0.0400(8) Uani 1 1 d . . .
N5 N 0.2078(5) 0.4277(5) 0.9017(3) 0.0706(14) Uani 1 1 d . . .
N3 N 0.2282(5) 0.1394(4) 0.7209(3) 0.0708(14) Uani 1 1 d . . .
N4 N 0.5471(5) 0.4757(6) 0.8275(3) 0.0824(17) Uani 1 1 d . . .
N2 N 0.3636(5) 0.3762(5) 0.5634(3) 0.0735(14) Uani 1 1 d . . .
N6 N 0.3541(6) 0.6570(5) 0.7332(3) 0.0796(16) Uani 1 1 d . . .
N7 N -0.1597(3) 0.3117(3) 0.7432(2) 0.0415(8) Uani 1 1 d . . .
N8 N -0.3222(3) 0.2249(3) 0.6122(2) 0.0434(8) Uani 1 1 d . . .
N9 N -0.1640(3) 0.1131(3) 0.5981(2) 0.0438(9) Uani 1 1 d . . .
N10 N -0.1475(3) 0.2474(4) 0.5077(2) 0.0460(9) Uani 1 1 d . . .
N11 N -0.1373(4) 0.4276(4) 0.6020(3) 0.0548(10) Uani 1 1 d . . .
P1 P 0.73239(12) 0.99926(11) 0.93613(8) 0.0501(3) Uani 1 1 d . . .
Ru1 Ru -0.14754(3) 0.27713(3) 0.62318(2) 0.03588(9) Uani 1 1 d . . .
Os1 Os 0.288180(15) 0.400083(15) 0.733308(10) 0.04093(7) Uani 1 1 d . . .
O2W O 0.6647(11) 0.7040(11) 0.7219(8) 0.219(5) Uiso 1 1 d . . .
O5W O 0.409(2) 0.5529(19) 0.4597(14) 0.201(8) Uiso 0.50 1 d P . .
O1WA O 0.7940(9) 0.6327(8) 0.9380(6) 0.0800(17) Uiso 0.50 1 d P A 1
O1WB O 0.7262(9) 0.5258(8) 0.8437(6) 0.0800(17) Uiso 0.50 1 d P B 2
O3WA O 0.773(3) 0.619(3) 0.804(2) 0.260(10) Uiso 0.50 1 d P C 1
O3WB O 0.688(3) 0.562(3) 0.729(2) 0.260(10) Uiso 0.50 1 d P D 2
O4WA O 0.447(2) 0.7216(18) 0.5984(13) 0.191(5) Uiso 0.50 1 d P E 1
O4WB O 0.540(2) 0.6491(19) 0.5759(14) 0.191(5) Uiso 0.50 1 d P F 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.036(2) 0.037(2) 0.038(2) 0.0092(17) 0.0057(17) 0.0156(18)
C5 0.038(2) 0.053(3) 0.043(2) 0.007(2) -0.0020(19) 0.019(2)
C3 0.048(3) 0.050(3) 0.041(2) 0.011(2) 0.011(2) 0.021(2)
C4 0.045(3) 0.056(3) 0.048(3) 0.007(2) -0.001(2) 0.028(2)
C2 0.044(3) 0.051(3) 0.050(3) 0.017(2) 0.006(2) 0.022(2)
C7 0.044(3) 0.046(2) 0.048(2) 0.009(2) 0.000(2) 0.020(2)
C6 0.048(3) 0.047(3) 0.050(3) 0.009(2) 0.002(2) 0.020(2)
C8 0.064(3) 0.056(3) 0.042(3) 0.006(2) -0.003(2) 0.025(3)
C9 0.076(4) 0.068(3) 0.046(3) 0.011(2) 0.016(3) 0.032(3)
C10 0.052(3) 0.067(3) 0.054(3) 0.011(3) 0.012(2) 0.029(3)
C11 0.042(2) 0.044(2) 0.051(3) 0.014(2) 0.008(2) 0.022(2)
C12 0.038(2) 0.045(2) 0.051(3) 0.014(2) 0.0078(19) 0.022(2)
C13 0.051(3) 0.067(3) 0.062(3) 0.019(3) 0.015(2) 0.035(3)
C14 0.037(3) 0.078(4) 0.075(4) 0.019(3) 0.006(2) 0.031(3)
C15 0.039(3) 0.073(4) 0.060(3) 0.013(3) -0.003(2) 0.020(3)
C16 0.039(3) 0.071(3) 0.046(3) 0.010(2) -0.001(2) 0.025(2)
C31 0.069(4) 0.051(3) 0.059(3) 0.017(2) -0.006(3) 0.023(3)
C30 0.113(6) 0.054(3) 0.084(5) 0.022(3) -0.015(4) 0.035(4)
C29 0.115(6) 0.058(4) 0.096(5) -0.004(4) -0.025(4) 0.052(4)
C28 0.060(3) 0.063(3) 0.068(4) -0.013(3) -0.015(3) 0.034(3)
C27 0.036(2) 0.051(3) 0.047(2) 0.001(2) -0.0058(19) 0.020(2)
C26 0.042(3) 0.063(3) 0.042(2) 0.005(2) 0.002(2) 0.022(2)
C25 0.076(4) 0.086(4) 0.045(3) 0.005(3) 0.008(3) 0.027(4)
C24 0.108(6) 0.115(6) 0.044(3) 0.023(4) 0.006(4) 0.036(5)
C23 0.099(6) 0.111(6) 0.058(4) 0.047(4) 0.005(4) 0.042(5)
C22 0.057(3) 0.068(3) 0.055(3) 0.028(3) 0.001(2) 0.024(3)
C21 0.056(3) 0.062(3) 0.075(4) 0.031(3) -0.008(3) 0.026(3)
C20 0.114(7) 0.079(5) 0.116(6) 0.051(5) -0.014(5) 0.045(5)
C19 0.157(9) 0.081(6) 0.150(9) 0.045(6) -0.027(7) 0.067(6)
C18 0.124(7) 0.066(4) 0.145(8) 0.015(5) -0.011(6) 0.058(5)
C17 0.075(4) 0.056(3) 0.099(5) 0.008(3) -0.012(4) 0.038(3)
C32 0.054(3) 0.054(3) 0.049(3) 0.012(2) 0.002(2) 0.021(2)
C33 0.078(4) 0.067(4) 0.069(4) 0.021(3) 0.008(3) 0.035(3)
C34 0.095(5) 0.096(5) 0.081(5) 0.013(4) 0.012(4) 0.062(5)
C35 0.065(4) 0.108(6) 0.065(4) 0.015(4) 0.009(3) 0.043(4)
C36 0.066(4) 0.098(5) 0.061(4) 0.025(3) 0.017(3) 0.034(4)
C37 0.073(4) 0.067(4) 0.060(3) 0.026(3) 0.015(3) 0.032(3)
C44 0.059(3) 0.046(3) 0.048(3) 0.017(2) 0.002(2) 0.020(2)
C49 0.080(4) 0.068(4) 0.066(4) 0.026(3) -0.011(3) 0.022(3)
C48 0.126(7) 0.084(5) 0.067(4) 0.042(4) 0.012(4) 0.048(5)
C47 0.126(7) 0.048(3) 0.070(4) 0.025(3) 0.028(4) 0.028(4)
C46 0.093(5) 0.053(3) 0.068(4) 0.015(3) 0.009(4) 0.007(3)
C45 0.070(4) 0.054(3) 0.050(3) 0.014(2) -0.002(3) 0.014(3)
C43 0.055(3) 0.061(3) 0.062(3) 0.033(3) 0.005(2) 0.018(3)
C38 0.090(5) 0.094(5) 0.062(4) 0.035(4) -0.005(3) 0.027(4)
C39 0.103(7) 0.120(7) 0.077(5) 0.050(5) -0.023(5) 0.017(6)
C40 0.073(5) 0.146(9) 0.131(8) 0.096(8) -0.017(5) 0.019(6)
C41 0.068(5) 0.127(7) 0.161(9) 0.095(7) 0.027(5) 0.048(5)
C42 0.069(4) 0.086(5) 0.096(5) 0.049(4) 0.016(4) 0.039(4)
C50 0.066(3) 0.052(3) 0.051(3) 0.015(2) 0.005(2) 0.025(3)
C55 0.066(4) 0.048(3) 0.069(4) 0.018(3) 0.010(3) 0.016(3)
C54 0.094(5) 0.050(3) 0.077(4) 0.011(3) -0.001(4) 0.014(3)
C52 0.101(6) 0.096(5) 0.063(4) 0.008(4) 0.014(4) 0.055(5)
C53 0.115(6) 0.069(4) 0.061(4) 0.002(3) 0.001(4) 0.048(5)
C51 0.066(4) 0.075(4) 0.069(4) 0.014(3) 0.014(3) 0.024(3)
N1 0.0316(19) 0.045(2) 0.0398(19) 0.0105(15) -0.0002(15) 0.0158(16)
N5 0.068(3) 0.099(4) 0.046(3) 0.014(2) 0.009(2) 0.041(3)
N3 0.094(4) 0.051(3) 0.071(3) 0.018(2) 0.033(3) 0.032(3)
N4 0.052(3) 0.114(5) 0.076(3) 0.003(3) -0.012(3) 0.049(3)
N2 0.076(4) 0.099(4) 0.055(3) 0.030(3) 0.025(3) 0.041(3)
N6 0.108(5) 0.055(3) 0.077(4) 0.024(3) 0.014(3) 0.037(3)
N7 0.043(2) 0.0421(19) 0.0399(19) 0.0097(15) 0.0018(15) 0.0214(17)
N8 0.0330(19) 0.049(2) 0.047(2) 0.0152(17) 0.0013(16) 0.0180(17)
N9 0.040(2) 0.042(2) 0.044(2) 0.0081(16) -0.0056(16) 0.0194(17)
N10 0.039(2) 0.056(2) 0.0399(19) 0.0159(17) 0.0001(15) 0.0193(18)
N11 0.046(2) 0.047(2) 0.071(3) 0.019(2) 0.000(2) 0.022(2)
P1 0.0505(7) 0.0473(7) 0.0487(7) 0.0174(5) 0.0035(5) 0.0184(6)
Ru1 0.02986(17) 0.03999(18) 0.03706(17) 0.01071(14) -0.00020(13) 0.01674(14)
Os1 0.03410(10) 0.04490(11) 0.04133(11) 0.01079(7) 0.00015(7) 0.01785(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.148(6) . ?
C1 Os1 2.045(4) . ?
C5 N5 1.142(7) . ?
C5 Os1 2.068(5) . ?
C3 N3 1.136(7) . ?
C3 Os1 2.065(5) . ?
C4 N4 1.144(7) . ?
C4 Os1 2.056(5) . ?
C2 N2 1.149(7) . ?
C2 Os1 2.053(5) . ?
C7 N7 1.342(6) . ?
C7 C8 1.384(7) . ?
C6 N6 1.131(7) . ?
C6 Os1 2.053(5) . ?
C8 C9 1.371(8) . ?
C9 C10 1.391(8) . ?
C10 C11 1.375(7) . ?
C11 N7 1.358(6) . ?
C11 C12 1.476(6) . ?
C12 N8 1.368(6) . ?
C12 C13 1.384(7) . ?
C13 C14 1.360(8) . ?
C14 C15 1.362(8) . ?
C15 C16 1.385(7) . ?
C16 N8 1.343(6) . ?
C31 N9 1.331(7) . ?
C31 C30 1.381(9) . ?
C30 C29 1.377(11) . ?
C29 C28 1.368(10) . ?
C28 C27 1.391(7) . ?
C27 N9 1.371(6) . ?
C27 C26 1.455(7) . ?
C26 N10 1.353(7) . ?
C26 C25 1.387(7) . ?
C25 C24 1.370(11) . ?
C24 C23 1.365(11) . ?
C23 C22 1.393(9) . ?
C22 N10 1.346(7) . ?
C22 C21 1.482(9) . ?
C21 N11 1.353(8) . ?
C21 C20 1.388(8) . ?
C20 C19 1.319(13) . ?
C19 C18 1.358(14) . ?
C18 C17 1.391(10) . ?
C17 N11 1.338(8) . ?
C32 C37 1.392(8) . ?
C32 C33 1.394(8) . ?
C32 P1 1.792(6) . ?
C33 C34 1.400(10) . ?
C34 C35 1.363(11) . ?
C35 C36 1.388(10) . ?
C36 C37 1.372(9) . ?
C44 C45 1.379(8) . ?
C44 C49 1.394(7) . ?
C44 P1 1.793(5) . ?
C49 C48 1.380(10) . ?
C48 C47 1.358(11) . ?
C47 C46 1.382(10) . ?
C46 C45 1.377(9) . ?
C43 C42 1.368(9) . ?
C43 C38 1.386(9) . ?
C43 P1 1.795(5) . ?
C38 C39 1.387(11) . ?
C39 C40 1.353(15) . ?
C40 C41 1.377(15) . ?
C41 C42 1.388(10) . ?
C50 C51 1.377(9) . ?
C50 C55 1.386(8) . ?
C50 P1 1.800(6) . ?
C55 C54 1.382(9) . ?
C54 C53 1.352(11) . ?
C52 C53 1.371(12) . ?
C52 C51 1.378(9) . ?
N1 Ru1 2.024(4) . ?
N7 Ru1 2.077(4) . ?
N8 Ru1 2.044(4) . ?
N9 Ru1 2.065(4) . ?
N10 Ru1 1.961(4) . ?
N11 Ru1 2.074(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 C1 Os1 175.3(4) . . ?
N5 C5 Os1 177.8(5) . . ?
N3 C3 Os1 178.9(5) . . ?
N4 C4 Os1 179.3(5) . . ?
N2 C2 Os1 177.9(5) . . ?
N7 C7 C8 122.6(5) . . ?
N6 C6 Os1 176.7(5) . . ?
C9 C8 C7 119.1(5) . . ?
C8 C9 C10 119.2(5) . . ?
C11 C10 C9 118.7(5) . . ?
N7 C11 C10 122.5(5) . . ?
N7 C11 C12 114.1(4) . . ?
C10 C11 C12 123.4(4) . . ?
N8 C12 C13 121.2(4) . . ?
N8 C12 C11 114.8(4) . . ?
C13 C12 C11 123.9(5) . . ?
C14 C13 C12 119.5(5) . . ?
C13 C14 C15 120.3(5) . . ?
C14 C15 C16 118.5(5) . . ?
N8 C16 C15 122.7(5) . . ?
N9 C31 C30 122.8(6) . . ?
C29 C30 C31 118.7(6) . . ?
C28 C29 C30 119.9(6) . . ?
C29 C28 C27 119.1(6) . . ?
N9 C27 C28 121.0(5) . . ?
N9 C27 C26 115.7(4) . . ?
C28 C27 C26 123.3(5) . . ?
N10 C26 C25 119.6(5) . . ?
N10 C26 C27 112.7(4) . . ?
C25 C26 C27 127.5(5) . . ?
C24 C25 C26 119.1(7) . . ?
C23 C24 C25 120.8(6) . . ?
C24 C23 C22 119.2(6) . . ?
N10 C22 C23 119.5(6) . . ?
N10 C22 C21 112.5(5) . . ?
C23 C22 C21 128.0(6) . . ?
N11 C21 C20 122.0(7) . . ?
N11 C21 C22 115.0(5) . . ?
C20 C21 C22 123.0(7) . . ?
C19 C20 C21 119.6(8) . . ?
C20 C19 C18 119.9(7) . . ?
C19 C18 C17 120.0(8) . . ?
N11 C17 C18 120.9(8) . . ?
C37 C32 C33 119.3(6) . . ?
C37 C32 P1 119.4(4) . . ?
C33 C32 P1 121.2(5) . . ?
C32 C33 C34 118.3(6) . . ?
C35 C34 C33 121.5(7) . . ?
C34 C35 C36 120.5(7) . . ?
C37 C36 C35 118.7(7) . . ?
C36 C37 C32 121.7(6) . . ?
C45 C44 C49 119.1(5) . . ?
C45 C44 P1 121.9(4) . . ?
C49 C44 P1 119.0(5) . . ?
C48 C49 C44 119.7(6) . . ?
C47 C48 C49 120.5(6) . . ?
C48 C47 C46 120.5(6) . . ?
C45 C46 C47 119.5(7) . . ?
C46 C45 C44 120.7(6) . . ?
C42 C43 C38 119.6(6) . . ?
C42 C43 P1 122.0(5) . . ?
C38 C43 P1 118.1(5) . . ?
C43 C38 C39 119.4(9) . . ?
C40 C39 C38 120.5(9) . . ?
C39 C40 C41 120.6(8) . . ?
C40 C41 C42 119.2(9) . . ?
C43 C42 C41 120.5(8) . . ?
C51 C50 C55 119.1(6) . . ?
C51 C50 P1 118.1(5) . . ?
C55 C50 P1 122.7(5) . . ?
C54 C55 C50 119.4(7) . . ?
C53 C54 C55 121.0(7) . . ?
C53 C52 C51 119.9(7) . . ?
C54 C53 C52 120.0(7) . . ?
C50 C51 C52 120.4(7) . . ?
C1 N1 Ru1 168.7(4) . . ?
C7 N7 C11 117.8(4) . . ?
C7 N7 Ru1 126.5(3) . . ?
C11 N7 Ru1 115.4(3) . . ?
C16 N8 C12 117.7(4) . . ?
C16 N8 Ru1 126.3(3) . . ?
C12 N8 Ru1 115.7(3) . . ?
C31 N9 C27 118.4(4) . . ?
C31 N9 Ru1 128.7(4) . . ?
C27 N9 Ru1 112.8(3) . . ?
C22 N10 C26 121.7(4) . . ?
C22 N10 Ru1 119.3(4) . . ?
C26 N10 Ru1 118.9(3) . . ?
C17 N11 C21 117.7(5) . . ?
C17 N11 Ru1 128.3(5) . . ?
C21 N11 Ru1 113.7(4) . . ?
C32 P1 C44 111.3(3) . . ?
C32 P1 C43 108.0(3) . . ?
C44 P1 C43 108.9(3) . . ?
C32 P1 C50 111.2(3) . . ?
C44 P1 C50 108.4(3) . . ?
C43 P1 C50 108.9(3) . . ?
N10 Ru1 N1 90.88(16) . . ?
N10 Ru1 N8 97.36(16) . . ?
N1 Ru1 N8 171.74(15) . . ?
N10 Ru1 N9 79.42(16) . . ?
N1 Ru1 N9 87.09(15) . . ?
N8 Ru1 N9 93.81(15) . . ?
N10 Ru1 N11 79.13(18) . . ?
N1 Ru1 N11 95.22(16) . . ?
N8 Ru1 N11 86.95(16) . . ?
N9 Ru1 N11 158.46(18) . . ?
N10 Ru1 N7 175.05(15) . . ?
N1 Ru1 N7 93.39(15) . . ?
N8 Ru1 N7 78.41(15) . . ?
N9 Ru1 N7 103.30(15) . . ?
N11 Ru1 N7 97.95(17) . . ?
C1 Os1 C2 91.49(18) . . ?
C1 Os1 C6 89.28(19) . . ?
C2 Os1 C6 87.3(2) . . ?
C1 Os1 C4 177.70(17) . . ?
C2 Os1 C4 90.7(2) . . ?
C6 Os1 C4 90.2(2) . . ?
C1 Os1 C3 91.24(19) . . ?
C2 Os1 C3 89.78(19) . . ?
C6 Os1 C3 177.05(19) . . ?
C4 Os1 C3 89.3(2) . . ?
C1 Os1 C5 88.24(17) . . ?
C2 Os1 C5 179.15(18) . . ?
C6 Os1 C5 91.9(2) . . ?
C4 Os1 C5 89.53(19) . . ?
C3 Os1 C5 91.03(19) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 918817'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6b
#TrackingRef 'web_deposit_cif_file_0_PabloAlbores_1357754851.cadranel_etal.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H38 N14 O5 Os P Ru'
_chemical_formula_weight         1237.18

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'
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'
Os Os -1.2165 7.6030 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1651(3)
_cell_length_b                   13.4550(3)
_cell_length_c                   19.2621(5)
_cell_angle_alpha                88.288(2)
_cell_angle_beta                 76.516(2)
_cell_angle_gamma                81.877(2)
_cell_volume                     2785.67(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5926
_cell_measurement_theta_min      3.5922
_cell_measurement_theta_max      28.8770

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.1708
_exptl_crystal_size_mid          0.1092
_exptl_crystal_size_min          0.0393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1222
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_min  0.90785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25829
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1739
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         26.50
_reflns_number_total             11491
_reflns_number_gt                5849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11491
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_restrained_S_all      0.834
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Os1 Os 0.38196(3) 0.78791(2) -0.207848(17) 0.03935(11) Uani 1 1 d . . .
Ru1 Ru 0.19540(6) 0.71050(4) 0.05387(3) 0.03830(17) Uani 1 1 d . . .
P1 P 0.1180(2) 0.78484(18) 0.43018(13) 0.0654(7) Uani 1 1 d . . .
C6 C 0.3331(7) 0.7709(5) -0.0972(5) 0.0376(19) Uani 1 1 d . . .
C5 C 0.3801(7) 0.9415(7) -0.1983(4) 0.049(2) Uani 1 1 d . . .
N8 N 0.2192(6) 0.8257(4) 0.1128(3) 0.0421(16) Uani 1 1 d . . .
C20 C 0.4283(10) 0.4610(7) 0.1034(5) 0.065(3) Uani 1 1 d . . .
H20 H 0.4361 0.3950 0.1194 0.078 Uiso 1 1 calc R . .
N14 N 0.1724(6) 0.4989(5) 0.0262(4) 0.0537(18) Uani 1 1 d . . .
N7 N 0.0476(6) 0.8144(4) 0.0454(3) 0.0397(15) Uani 1 1 d . . .
N6 N 0.2946(5) 0.7577(4) -0.0386(3) 0.0394(16) Uani 1 1 d . . .
C3 C 0.4258(9) 0.8016(6) -0.3148(5) 0.065(3) Uani 1 1 d . . .
C23 C 0.1692(9) 0.4266(7) -0.0173(5) 0.066(3) Uani 1 1 d . . .
H23 H 0.1759 0.3581 -0.0077 0.080 Uiso 1 1 calc R . .
C25 C 0.1531(7) 0.5767(6) -0.0684(5) 0.052(2) Uani 1 1 d . . .
H25 H 0.1467 0.6261 -0.1026 0.062 Uiso 1 1 calc R . .
N10 N 0.1084(6) 0.5476(5) 0.1500(4) 0.0579(19) Uani 1 1 d . . .
C8 C -0.1342(8) 0.8770(6) 0.0051(5) 0.061(2) Uani 1 1 d . . .
H8 H -0.1875 0.8694 -0.0244 0.073 Uiso 1 1 calc R . .
N11 N 0.3430(6) 0.6079(4) 0.0708(3) 0.0462(17) Uani 1 1 d . . .
C24 C 0.1540(8) 0.4717(7) -0.0789(6) 0.074(3) Uani 1 1 d . . .
H24 H 0.1459 0.4409 -0.1198 0.089 Uiso 1 1 calc R . .
N12 N 0.3214(7) 0.5150(5) 0.0925(3) 0.0542(18) Uani 1 1 d . . .
N9 N 0.0906(6) 0.6482(5) 0.1417(3) 0.0498(17) Uani 1 1 d . . .
C1 C 0.5665(9) 0.7705(6) -0.2055(5) 0.059(2) Uani 1 1 d . . .
C12 C 0.1272(8) 0.9053(5) 0.1221(4) 0.044(2) Uani 1 1 d . . .
C10 C -0.0713(9) 0.9714(6) 0.0886(5) 0.058(2) Uani 1 1 d . . .
H10 H -0.0827 1.0279 0.1173 0.070 Uiso 1 1 calc R . .
C7 C -0.0329(7) 0.8072(6) 0.0067(4) 0.051(2) Uani 1 1 d . . .
H7 H -0.0203 0.7504 -0.0218 0.061 Uiso 1 1 calc R . .
C11 C 0.0298(7) 0.8983(5) 0.0857(4) 0.044(2) Uani 1 1 d . . .
C26 C 0.2017(9) 0.4882(6) 0.0966(5) 0.059(2) Uani 1 1 d . . .
H26 H 0.2031 0.4175 0.1105 0.071 Uiso 1 1 calc R . .
C47 C -0.0739(15) 1.0017(10) 0.3303(7) 0.111(4) Uani 1 1 d . . .
H47 H -0.0698 1.0683 0.3169 0.134 Uiso 1 1 calc R . .
C13 C 0.1353(10) 0.9908(6) 0.1608(5) 0.066(3) Uani 1 1 d . . .
H13 H 0.0725 1.0453 0.1663 0.080 Uiso 1 1 calc R . .
C42 C 0.4269(19) 0.9773(11) 0.4149(12) 0.144(7) Uani 1 1 d . . .
H42 H 0.4892 1.0173 0.4126 0.173 Uiso 1 1 calc R . .
C2 C 0.3828(7) 0.6371(7) -0.2230(4) 0.050(2) Uani 1 1 d . . .
C22 C 0.4645(8) 0.6079(7) 0.0677(4) 0.055(2) Uani 1 1 d . . .
H22 H 0.5066 0.6628 0.0535 0.066 Uiso 1 1 calc R . .
C32 C -0.0850(11) 0.7944(9) 0.5454(6) 0.102(4) Uani 1 1 d . . .
H32 H -0.1343 0.8192 0.5142 0.123 Uiso 1 1 calc R . .
N5 N 0.3776(7) 1.0254(6) -0.1947(4) 0.076(2) Uani 1 1 d . . .
C17 C -0.0050(8) 0.6811(7) 0.1972(5) 0.066(3) Uani 1 1 d . . .
H17 H -0.0393 0.7477 0.2067 0.079 Uiso 1 1 calc R . .
C16 C 0.3123(9) 0.8307(6) 0.1449(5) 0.063(3) Uani 1 1 d . . .
H16 H 0.3723 0.7743 0.1409 0.076 Uiso 1 1 calc R . .
C45 C 0.0067(9) 0.8521(8) 0.3835(5) 0.064(3) Uani 1 1 d . . .
C15 C 0.3290(9) 0.9116(7) 0.1838(5) 0.072(3) Uani 1 1 d . . .
H15 H 0.3975 0.9105 0.2037 0.086 Uiso 1 1 calc R . .
N13 N 0.1625(6) 0.5928(4) -0.0030(3) 0.0419(16) Uani 1 1 d . . .
C21 C 0.5190(9) 0.5170(7) 0.0879(5) 0.065(3) Uani 1 1 d . . .
H21 H 0.6015 0.4989 0.0902 0.078 Uiso 1 1 calc R . .
C41 C 0.3261(19) 0.9811(14) 0.4738(12) 0.174(8) Uani 1 1 d . . .
H41 H 0.3186 1.0260 0.5108 0.209 Uiso 1 1 calc R . .
N1 N 0.6679(8) 0.7609(6) -0.2016(5) 0.085(3) Uani 1 1 d . . .
N3 N 0.4463(11) 0.8024(7) -0.3761(5) 0.119(4) Uani 1 1 d . . .
C9 C -0.1529(9) 0.9591(6) 0.0493(5) 0.068(3) Uani 1 1 d . . .
H9 H -0.2229 1.0067 0.0519 0.082 Uiso 1 1 calc R . .
C36 C 0.2798(13) 0.5593(16) 0.2894(9) 0.145(6) Uani 1 1 d . . .
H36 H 0.3217 0.5537 0.2417 0.174 Uiso 1 1 calc R . .
C50 C -0.0848(12) 0.8022(9) 0.3678(6) 0.092(4) Uani 1 1 d . . .
H50 H -0.0874 0.7350 0.3798 0.111 Uiso 1 1 calc R . .
C39 C 0.2415(10) 0.8560(7) 0.4258(5) 0.073(3) Uani 1 1 d . . .
C38 C 0.1741(10) 0.6640(8) 0.3900(6) 0.075(3) Uani 1 1 d . . .
C29 C 0.0567(19) 0.7231(11) 0.6418(7) 0.143(6) Uani 1 1 d . . .
H29 H 0.1043 0.6985 0.6738 0.171 Uiso 1 1 calc R . .
C18 C -0.0429(10) 0.5999(8) 0.2373(5) 0.086(3) Uani 1 1 d . . .
H18 H -0.1075 0.6021 0.2779 0.104 Uiso 1 1 calc R . .
C43 C 0.4306(15) 0.9159(16) 0.3635(9) 0.168(7) Uani 1 1 d . . .
H43 H 0.4910 0.9179 0.3212 0.202 Uiso 1 1 calc R . .
C14 C 0.2368(11) 0.9936(8) 0.1908(6) 0.086(3) Uani 1 1 d . . .
H14 H 0.2427 1.0504 0.2154 0.103 Uiso 1 1 calc R . .
C46 C 0.0117(11) 0.9496(9) 0.3650(6) 0.090(3) Uani 1 1 d . . .
H46 H 0.0733 0.9822 0.3756 0.108 Uiso 1 1 calc R . .
C27 C 0.0422(10) 0.7705(6) 0.5214(5) 0.070(3) Uani 1 1 d . . .
C19 C 0.0305(9) 0.5162(8) 0.2070(5) 0.076(3) Uani 1 1 d . . .
H19 H 0.0272 0.4505 0.2228 0.092 Uiso 1 1 calc R . .
C37 C 0.2221(12) 0.6523(10) 0.3197(7) 0.117(4) Uani 1 1 d . . .
H37 H 0.2170 0.7078 0.2901 0.141 Uiso 1 1 calc R . .
C49 C -0.1737(11) 0.8544(12) 0.3333(7) 0.103(4) Uani 1 1 d . . .
H49 H -0.2366 0.8237 0.3224 0.123 Uiso 1 1 calc R . .
C33 C 0.1735(18) 0.5818(11) 0.4255(8) 0.193(9) Uani 1 1 d . . .
H33 H 0.1395 0.5841 0.4745 0.232 Uiso 1 1 calc R . .
C28 C 0.1170(14) 0.7369(9) 0.5685(7) 0.122(5) Uani 1 1 d . . .
H28 H 0.2031 0.7238 0.5528 0.147 Uiso 1 1 calc R . .
C35 C 0.2722(19) 0.4784(13) 0.3320(13) 0.156(8) Uani 1 1 d . . .
H35 H 0.3059 0.4146 0.3139 0.188 Uiso 1 1 calc R . .
C40 C 0.2385(12) 0.9185(10) 0.4769(8) 0.123(5) Uani 1 1 d . . .
H40 H 0.1737 0.9207 0.5173 0.148 Uiso 1 1 calc R . .
C44 C 0.3447(15) 0.8456(13) 0.3701(7) 0.158(6) Uani 1 1 d . . .
H44 H 0.3582 0.7935 0.3373 0.190 Uiso 1 1 calc R . .
C48 C -0.1616(15) 0.9533(13) 0.3169(7) 0.114(5) Uani 1 1 d . . .
H48 H -0.2196 0.9891 0.2946 0.137 Uiso 1 1 calc R . .
N4 N 0.0901(7) 0.8048(6) -0.1972(4) 0.071(2) Uani 1 1 d . . .
C4 C 0.1937(9) 0.8013(6) -0.2035(4) 0.048(2) Uani 1 1 d . . .
N2 N 0.3852(8) 0.5542(5) -0.2351(4) 0.075(2) Uani 1 1 d . . .
C30 C -0.0654(19) 0.7447(11) 0.6648(9) 0.138(7) Uani 1 1 d . . .
H30 H -0.1020 0.7357 0.7127 0.165 Uiso 1 1 calc R . .
C34 C 0.222(3) 0.4900(13) 0.3930(12) 0.259(15) Uani 1 1 d . . .
H34 H 0.2141 0.4330 0.4213 0.311 Uiso 1 1 calc R . .
C31 C -0.1386(14) 0.7802(10) 0.6187(8) 0.114(5) Uani 1 1 d . . .
H31 H -0.2242 0.7952 0.6358 0.136 Uiso 1 1 calc R . .
O1W O 0.8662(6) 0.7251(4) -0.1362(3) 0.082(2) Uani 1 1 d . . .
O2W O 0.3475(11) 1.2206(6) -0.1355(6) 0.191(5) Uani 1 1 d . . .
O3W O 0.4220(12) 0.3406(6) -0.2497(6) 0.208(6) Uani 1 1 d . . .
O4WA O 0.4890(18) 0.9605(16) -0.0392(11) 0.168(6) Uani 0.50 1 d P A 1
O4WB O 0.5894(18) 0.8154(16) -0.0076(11) 0.168(6) Uani 0.50 1 d P B 2
O5WA O 0.614(3) 0.7577(19) -0.5070(10) 0.235(9) Uani 0.50 1 d P C 1
O5WB O 0.434(3) 0.6699(18) -0.4903(10) 0.235(9) Uani 0.50 1 d P D 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Os1 0.04012(19) 0.04023(19) 0.03433(19) 0.00104(13) -0.00437(13) -0.00153(14)
Ru1 0.0433(4) 0.0350(4) 0.0332(4) -0.0028(3) -0.0037(3) -0.0019(3)
P1 0.0771(18) 0.0692(17) 0.0462(16) -0.0022(12) -0.0057(13) -0.0112(14)
C6 0.032(4) 0.019(4) 0.062(6) 0.005(4) -0.015(4) 0.002(3)
C5 0.047(5) 0.059(6) 0.040(5) -0.005(4) -0.006(4) -0.011(5)
N8 0.041(4) 0.049(4) 0.039(4) 0.000(3) -0.011(3) -0.011(3)
C20 0.086(8) 0.052(6) 0.052(6) 0.005(4) -0.025(5) 0.025(6)
N14 0.067(5) 0.039(4) 0.055(5) -0.005(4) -0.013(4) -0.008(4)
N7 0.041(4) 0.037(4) 0.037(4) 0.001(3) -0.003(3) -0.002(3)
N6 0.045(4) 0.035(4) 0.034(4) 0.004(3) -0.001(3) -0.004(3)
C3 0.099(8) 0.053(6) 0.038(6) 0.006(4) -0.004(5) -0.010(5)
C23 0.084(7) 0.049(6) 0.061(7) -0.009(5) -0.004(6) -0.010(5)
C25 0.047(5) 0.052(5) 0.054(6) -0.004(4) -0.009(4) -0.004(4)
N10 0.064(5) 0.053(5) 0.047(5) 0.007(3) 0.005(4) -0.005(4)
C8 0.051(6) 0.061(6) 0.065(6) 0.008(5) -0.010(5) 0.000(5)
N11 0.056(5) 0.034(4) 0.046(4) 0.003(3) -0.010(3) -0.002(3)
C24 0.072(7) 0.068(7) 0.079(8) -0.043(6) -0.002(6) -0.018(5)
N12 0.064(5) 0.042(4) 0.049(5) 0.006(3) -0.009(4) 0.008(4)
N9 0.057(4) 0.040(4) 0.046(4) -0.002(3) -0.005(3) 0.003(3)
C1 0.054(6) 0.055(6) 0.058(6) 0.000(4) 0.006(5) -0.004(5)
C12 0.061(6) 0.033(4) 0.036(5) -0.001(4) -0.007(4) -0.002(4)
C10 0.073(7) 0.047(5) 0.048(6) -0.008(4) -0.007(5) 0.004(5)
C7 0.047(5) 0.041(5) 0.057(6) -0.008(4) -0.003(4) 0.001(4)
C11 0.051(5) 0.036(5) 0.038(5) -0.004(4) -0.002(4) 0.001(4)
C26 0.073(7) 0.037(5) 0.054(6) 0.003(4) 0.004(5) 0.005(5)
C47 0.133(13) 0.117(11) 0.089(10) 0.018(8) -0.035(9) -0.017(10)
C13 0.095(8) 0.044(5) 0.054(6) -0.007(4) -0.012(6) 0.002(5)
C42 0.177(18) 0.122(12) 0.18(2) 0.030(12) -0.109(16) -0.084(12)
C2 0.051(5) 0.059(6) 0.034(5) 0.000(4) -0.004(4) -0.002(5)
C22 0.054(6) 0.065(6) 0.040(5) -0.006(4) -0.005(4) -0.002(5)
C32 0.097(9) 0.132(10) 0.069(9) -0.023(7) 0.005(7) -0.024(8)
N5 0.082(6) 0.048(5) 0.097(7) -0.004(4) -0.015(5) -0.015(5)
C17 0.068(6) 0.074(6) 0.045(6) -0.003(5) 0.003(5) -0.002(5)
C16 0.071(7) 0.053(6) 0.059(6) -0.008(5) -0.010(5) 0.005(5)
C45 0.054(6) 0.080(7) 0.051(6) 0.005(5) 0.000(5) -0.010(6)
C15 0.067(6) 0.073(7) 0.079(7) -0.023(6) -0.019(5) -0.014(6)
N13 0.047(4) 0.042(4) 0.034(4) -0.002(3) -0.003(3) -0.007(3)
C21 0.057(6) 0.067(7) 0.070(7) 0.000(5) -0.023(5) 0.010(6)
C41 0.162(18) 0.169(17) 0.18(2) -0.045(14) -0.015(15) -0.029(15)
N1 0.048(5) 0.091(6) 0.114(8) -0.005(5) -0.013(5) -0.011(5)
N3 0.191(11) 0.117(8) 0.048(6) 0.008(5) -0.013(7) -0.042(7)
C9 0.055(6) 0.057(6) 0.076(7) -0.005(5) 0.002(5) 0.022(5)
C36 0.102(10) 0.207(18) 0.109(13) -0.088(13) 0.016(9) -0.012(13)
C50 0.082(8) 0.106(9) 0.079(8) -0.023(7) 0.009(7) -0.023(8)
C39 0.084(8) 0.087(7) 0.048(7) 0.002(5) -0.014(6) -0.021(6)
C38 0.093(8) 0.074(7) 0.050(7) -0.008(6) -0.006(6) 0.003(6)
C29 0.211(19) 0.153(13) 0.047(9) 0.015(8) -0.020(10) 0.009(13)
C18 0.100(8) 0.111(9) 0.043(7) 0.017(6) 0.006(6) -0.037(7)
C43 0.143(14) 0.29(2) 0.093(13) 0.033(13) -0.014(10) -0.139(16)
C14 0.109(9) 0.067(7) 0.088(8) -0.016(6) -0.029(7) -0.023(7)
C46 0.110(10) 0.091(9) 0.078(8) 0.025(6) -0.036(7) -0.027(7)
C27 0.097(8) 0.054(6) 0.049(6) -0.003(5) -0.007(6) 0.005(6)
C19 0.093(8) 0.076(7) 0.046(6) 0.004(5) 0.012(5) -0.011(6)
C37 0.133(11) 0.118(10) 0.082(10) -0.032(8) 0.006(8) 0.001(8)
C49 0.065(8) 0.144(13) 0.094(10) -0.029(9) -0.019(7) 0.010(9)
C33 0.34(3) 0.080(10) 0.100(12) -0.028(9) 0.043(13) 0.010(13)
C28 0.141(12) 0.127(11) 0.078(10) 0.010(8) -0.011(9) 0.025(9)
C35 0.197(19) 0.081(11) 0.18(2) -0.056(13) -0.028(16) 0.018(12)
C40 0.088(9) 0.141(12) 0.143(14) -0.047(10) -0.006(9) -0.051(9)
C44 0.170(14) 0.271(19) 0.054(9) -0.003(10) -0.012(9) -0.117(15)
C48 0.123(13) 0.127(13) 0.084(10) 0.014(9) -0.032(9) 0.021(11)
N4 0.049(5) 0.074(5) 0.091(6) -0.015(4) -0.023(5) 0.003(5)
C4 0.063(6) 0.038(5) 0.045(5) -0.006(4) -0.022(5) 0.000(5)
N2 0.112(7) 0.045(5) 0.068(6) -0.004(4) -0.021(5) -0.001(5)
C30 0.20(2) 0.112(11) 0.071(11) -0.010(8) 0.036(12) -0.017(12)
C34 0.48(4) 0.096(13) 0.138(19) -0.036(13) 0.01(2) 0.019(17)
C31 0.121(12) 0.124(11) 0.076(10) -0.007(8) 0.030(9) -0.035(9)
O1W 0.098(5) 0.076(4) 0.089(5) 0.028(3) -0.040(4) -0.044(4)
O2W 0.262(13) 0.068(5) 0.204(11) -0.025(6) 0.034(9) -0.033(7)
O3W 0.304(15) 0.092(6) 0.190(11) -0.027(6) 0.045(10) -0.067(8)
O4WA 0.150(12) 0.221(14) 0.159(14) -0.004(11) -0.037(10) -0.113(11)
O4WB 0.150(12) 0.221(14) 0.159(14) -0.004(11) -0.037(10) -0.113(11)
O5WA 0.34(3) 0.235(19) 0.078(10) -0.054(11) 0.008(14) 0.069(15)
O5WB 0.34(3) 0.235(19) 0.078(10) -0.054(11) 0.008(14) 0.069(15)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Os1 C3 2.012(9) . ?
Os1 C1 2.051(10) . ?
Os1 C2 2.057(9) . ?
Os1 C4 2.067(9) . ?
Os1 C5 2.078(9) . ?
Os1 C6 2.087(9) . ?
Ru1 N6 2.003(6) . ?
Ru1 N8 2.031(6) . ?
Ru1 N7 2.040(6) . ?
Ru1 N9 2.050(6) . ?
Ru1 N13 2.074(6) . ?
Ru1 N11 2.076(6) . ?
P1 C39 1.772(11) . ?
P1 C27 1.781(10) . ?
P1 C38 1.788(10) . ?
P1 C45 1.824(10) . ?
C6 N6 1.128(8) . ?
C5 N5 1.129(9) . ?
N8 C16 1.337(10) . ?
N8 C12 1.359(9) . ?
C20 C21 1.320(12) . ?
C20 N12 1.364(10) . ?
N14 C23 1.313(10) . ?
N14 N13 1.368(8) . ?
N14 C26 1.465(11) . ?
N7 C7 1.310(9) . ?
N7 C11 1.354(8) . ?
C3 N3 1.148(10) . ?
C23 C24 1.352(12) . ?
C25 N13 1.314(9) . ?
C25 C24 1.430(10) . ?
N10 C19 1.332(10) . ?
N10 N9 1.350(8) . ?
N10 C26 1.448(9) . ?
C8 C7 1.370(10) . ?
C8 C9 1.377(11) . ?
N11 N12 1.342(8) . ?
N11 C22 1.343(10) . ?
N12 C26 1.417(11) . ?
N9 C17 1.356(9) . ?
C1 N1 1.141(10) . ?
C12 C13 1.415(10) . ?
C12 C11 1.440(10) . ?
C10 C9 1.343(12) . ?
C10 C11 1.379(10) . ?
C47 C48 1.325(17) . ?
C47 C46 1.389(15) . ?
C13 C14 1.392(13) . ?
C42 C43 1.299(19) . ?
C42 C41 1.39(2) . ?
C2 N2 1.142(9) . ?
C22 C21 1.376(11) . ?
C32 C27 1.382(14) . ?
C32 C31 1.418(15) . ?
C17 C18 1.377(12) . ?
C16 C15 1.398(11) . ?
C45 C46 1.354(12) . ?
C45 C50 1.392(13) . ?
C15 C14 1.385(12) . ?
C41 C40 1.37(2) . ?
C36 C35 1.34(2) . ?
C36 C37 1.401(17) . ?
C50 C49 1.415(15) . ?
C39 C40 1.305(13) . ?
C39 C44 1.372(15) . ?
C38 C33 1.283(15) . ?
C38 C37 1.340(14) . ?
C29 C30 1.324(19) . ?
C29 C28 1.435(17) . ?
C18 C19 1.355(12) . ?
C43 C44 1.423(18) . ?
C27 C28 1.395(14) . ?
C49 C48 1.376(16) . ?
C33 C34 1.381(18) . ?
C35 C34 1.18(2) . ?
N4 C4 1.128(9) . ?
C30 C31 1.373(19) . ?

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
C3 Os1 C1 90.8(4) . . ?
C3 Os1 C2 87.5(3) . . ?
C1 Os1 C2 93.4(3) . . ?
C3 Os1 C4 92.8(4) . . ?
C1 Os1 C4 176.2(4) . . ?
C2 Os1 C4 85.6(3) . . ?
C3 Os1 C5 89.5(3) . . ?
C1 Os1 C5 87.7(3) . . ?
C2 Os1 C5 176.9(3) . . ?
C4 Os1 C5 93.6(3) . . ?
C3 Os1 C6 178.4(3) . . ?
C1 Os1 C6 90.3(3) . . ?
C2 Os1 C6 91.2(3) . . ?
C4 Os1 C6 86.1(3) . . ?
C5 Os1 C6 91.7(3) . . ?
N6 Ru1 N8 95.0(2) . . ?
N6 Ru1 N7 90.2(2) . . ?
N8 Ru1 N7 78.5(3) . . ?
N6 Ru1 N9 173.1(2) . . ?
N8 Ru1 N9 91.8(2) . . ?
N7 Ru1 N9 91.1(2) . . ?
N6 Ru1 N13 87.4(2) . . ?
N8 Ru1 N13 177.2(2) . . ?
N7 Ru1 N13 100.0(2) . . ?
N9 Ru1 N13 85.8(2) . . ?
N6 Ru1 N11 93.1(2) . . ?
N8 Ru1 N11 98.1(3) . . ?
N7 Ru1 N11 175.5(2) . . ?
N9 Ru1 N11 86.0(3) . . ?
N13 Ru1 N11 83.3(2) . . ?
C39 P1 C27 108.9(5) . . ?
C39 P1 C38 111.1(5) . . ?
C27 P1 C38 109.6(5) . . ?
C39 P1 C45 109.0(5) . . ?
C27 P1 C45 109.0(5) . . ?
C38 P1 C45 109.2(5) . . ?
N6 C6 Os1 171.9(7) . . ?
N5 C5 Os1 178.1(8) . . ?
C16 N8 C12 116.9(7) . . ?
C16 N8 Ru1 127.5(5) . . ?
C12 N8 Ru1 115.5(5) . . ?
C21 C20 N12 109.5(8) . . ?
C23 N14 N13 114.1(8) . . ?
C23 N14 C26 127.2(8) . . ?
N13 N14 C26 118.2(6) . . ?
C7 N7 C11 116.9(7) . . ?
C7 N7 Ru1 126.9(5) . . ?
C11 N7 Ru1 116.1(5) . . ?
C6 N6 Ru1 163.2(7) . . ?
N3 C3 Os1 174.3(9) . . ?
N14 C23 C24 106.1(8) . . ?
N13 C25 C24 109.8(8) . . ?
C19 N10 N9 112.9(7) . . ?
C19 N10 C26 128.5(8) . . ?
N9 N10 C26 118.5(6) . . ?
C7 C8 C9 116.5(9) . . ?
N12 N11 C22 104.7(7) . . ?
N12 N11 Ru1 118.5(5) . . ?
C22 N11 Ru1 136.8(6) . . ?
C23 C24 C25 106.0(8) . . ?
N11 N12 C20 109.4(8) . . ?
N11 N12 C26 118.7(7) . . ?
C20 N12 C26 131.8(8) . . ?
N10 N9 C17 104.4(7) . . ?
N10 N9 Ru1 118.8(5) . . ?
C17 N9 Ru1 136.7(6) . . ?
N1 C1 Os1 177.5(9) . . ?
N8 C12 C13 120.5(8) . . ?
N8 C12 C11 115.5(6) . . ?
C13 C12 C11 123.9(8) . . ?
C9 C10 C11 118.6(8) . . ?
N7 C7 C8 125.0(8) . . ?
N7 C11 C10 122.0(8) . . ?
N7 C11 C12 114.0(7) . . ?
C10 C11 C12 124.0(7) . . ?
N12 C26 N10 111.0(7) . . ?
N12 C26 N14 109.7(7) . . ?
N10 C26 N14 111.4(7) . . ?
C48 C47 C46 117.9(13) . . ?
C14 C13 C12 120.2(8) . . ?
C43 C42 C41 117.6(17) . . ?
N2 C2 Os1 176.5(7) . . ?
N11 C22 C21 111.7(8) . . ?
C27 C32 C31 118.4(12) . . ?
N9 C17 C18 109.1(8) . . ?
N8 C16 C15 126.8(8) . . ?
C46 C45 C50 120.2(10) . . ?
C46 C45 P1 120.8(9) . . ?
C50 C45 P1 119.0(9) . . ?
C14 C15 C16 115.6(9) . . ?
C25 N13 N14 104.0(6) . . ?
C25 N13 Ru1 137.1(5) . . ?
N14 N13 Ru1 117.7(5) . . ?
C20 C21 C22 104.8(8) . . ?
C40 C41 C42 119.8(17) . . ?
C10 C9 C8 120.8(8) . . ?
C35 C36 C37 117.5(16) . . ?
C45 C50 C49 119.5(11) . . ?
C40 C39 C44 117.7(12) . . ?
C40 C39 P1 120.6(10) . . ?
C44 C39 P1 121.6(10) . . ?
C33 C38 C37 114.4(11) . . ?
C33 C38 P1 123.4(10) . . ?
C37 C38 P1 122.2(9) . . ?
C30 C29 C28 121.4(16) . . ?
C19 C18 C17 107.8(9) . . ?
C42 C43 C44 121.7(16) . . ?
C15 C14 C13 119.8(9) . . ?
C45 C46 C47 121.0(11) . . ?
C32 C27 C28 121.0(11) . . ?
C32 C27 P1 121.7(9) . . ?
C28 C27 P1 117.3(9) . . ?
N10 C19 C18 105.8(9) . . ?
C38 C37 C36 122.2(14) . . ?
C48 C49 C50 116.1(12) . . ?
C38 C33 C34 121.8(15) . . ?
C27 C28 C29 117.7(13) . . ?
C34 C35 C36 118.6(19) . . ?
C39 C40 C41 123.2(15) . . ?
C39 C44 C43 118.8(14) . . ?
C47 C48 C49 125.2(14) . . ?
N4 C4 Os1 175.4(9) . . ?
C29 C30 C31 120.8(16) . . ?
C35 C34 C33 125(2) . . ?
C30 C31 C32 120.7(14) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.122
_database_code_depnum_ccdc_archive 'CCDC 918818'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_7a
#TrackingRef 'web_deposit_cif_file_0_PabloAlbores_1357754851.cadranel_etal.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H38 F12 N11 O3 P2 Ru2'
_chemical_formula_weight         1296.96

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_cell_setting           monoclinic


loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   13.8415(11)
_cell_length_b                   17.7504(11)
_cell_length_c                   22.213(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 101.602(9)
_cell_angle_gamma                90.0
_cell_volume                     5346.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2813
_cell_measurement_theta_min      3.7381
_cell_measurement_theta_max      28.7559

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2588
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_min  0.79948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18950
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_sigmaI/netI    0.2303
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         26.25
_reflns_number_total             10703
_reflns_number_gt                3988
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10703
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2242
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.2951
_refine_ls_wR_factor_gt          0.2135
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C22 C 0.3200(9) 0.0352(7) 0.1642(7) 0.080(4) Uani 1 1 d . . .
H22 H 0.3784 0.0544 0.1559 0.095 Uiso 1 1 calc R . .
C12 C 0.6357(8) 0.0601(6) 0.3750(5) 0.064(3) Uani 1 1 d . . .
H12 H 0.5965 0.1029 0.3732 0.076 Uiso 1 1 calc R . .
C7 C 0.5975(13) 0.0129(9) 0.1943(10) 0.109(6) Uani 1 1 d . . .
H7 H 0.6260 0.0512 0.2206 0.131 Uiso 1 1 calc R . .
C42 C 0.5737(9) 0.3033(7) 0.3781(6) 0.067(3) Uani 1 1 d . . .
C38 C 0.7049(8) 0.2737(6) 0.3253(6) 0.063(3) Uani 1 1 d . . .
C37 C 0.7210(8) 0.2588(7) 0.2646(6) 0.068(3) Uani 1 1 d . . .
C36 C 0.8121(9) 0.2423(8) 0.2545(8) 0.084(4) Uani 1 1 d . . .
H36 H 0.8665 0.2416 0.2868 0.100 Uiso 1 1 calc R . .
C43 C 0.4701(9) 0.3107(6) 0.3691(6) 0.063(3) Uani 1 1 d . . .
C28 C 0.4682(8) 0.4215(7) 0.1751(5) 0.066(3) Uani 1 1 d . . .
C20 C 0.1476(13) 0.0185(9) 0.1366(12) 0.132(8) Uani 1 1 d . . .
H20 H 0.0869 0.0246 0.1101 0.159 Uiso 1 1 calc R . .
C26 C 0.3183(10) 0.3804(8) 0.0942(6) 0.088(4) Uani 1 1 d . . .
H26 H 0.3107 0.4284 0.0770 0.105 Uiso 1 1 calc R . .
C24 C 0.2670(10) 0.2570(8) 0.0962(7) 0.091(5) Uani 1 1 d . . .
H24 H 0.2253 0.2179 0.0796 0.109 Uiso 1 1 calc R . .
C32 C 0.5915(9) 0.4484(7) 0.2573(6) 0.067(3) Uani 1 1 d . . .
H32 H 0.6324 0.4325 0.2935 0.080 Uiso 1 1 calc R . .
C29 C 0.4719(11) 0.4924(7) 0.1522(6) 0.084(4) Uani 1 1 d . . .
H29 H 0.4309 0.5066 0.1155 0.101 Uiso 1 1 calc R . .
C21 C 0.2355(13) 0.0390(8) 0.1167(7) 0.101(5) Uani 1 1 d . . .
H21 H 0.2370 0.0532 0.0766 0.121 Uiso 1 1 calc R . .
C47 C 0.3181(9) 0.3056(7) 0.2947(7) 0.082(4) Uani 1 1 d . . .
C13 C 0.3303(9) 0.0922(7) 0.3498(7) 0.082(4) Uani 1 1 d . . .
H13 H 0.3186 0.1198 0.3134 0.098 Uiso 1 1 calc R . .
C17 C 0.4122(8) -0.0031(7) 0.4079(7) 0.075(4) Uani 1 1 d . . .
H17 H 0.4533 -0.0450 0.4121 0.089 Uiso 1 1 calc R . .
C9 C 0.7497(10) -0.0625(8) 0.3805(7) 0.094(5) Uani 1 1 d . . .
H9 H 0.7863 -0.1067 0.3826 0.113 Uiso 1 1 calc R . .
C40 C 0.7411(11) 0.2907(8) 0.4344(7) 0.094(5) Uani 1 1 d . . .
H40 H 0.7874 0.2920 0.4711 0.113 Uiso 1 1 calc R . .
C18 C 0.2369(8) -0.0143(6) 0.2339(8) 0.086(5) Uani 1 1 d . . .
H18 H 0.2360 -0.0329 0.2729 0.103 Uiso 1 1 calc R . .
C27 C 0.3979(8) 0.3635(7) 0.1434(5) 0.066(3) Uani 1 1 d . . .
C35 C 0.8226(11) 0.2269(9) 0.1961(9) 0.105(5) Uani 1 1 d . . .
H35 H 0.8843 0.2155 0.1880 0.126 Uiso 1 1 calc R . .
C11 C 0.7290(8) 0.0613(7) 0.4103(6) 0.073(4) Uani 1 1 d . . .
H11 H 0.7520 0.1040 0.4330 0.087 Uiso 1 1 calc R . .
C31 C 0.6021(11) 0.5200(7) 0.2389(7) 0.086(4) Uani 1 1 d . . .
H31 H 0.6492 0.5524 0.2607 0.103 Uiso 1 1 calc R . .
C2 C 0.4812(6) 0.1140(7) 0.2672(4) 0.047(3) Uani 1 1 d . . .
C23 C 0.3411(9) 0.2433(7) 0.1446(6) 0.078(4) Uani 1 1 d . . .
H23 H 0.3462 0.1953 0.1616 0.094 Uiso 1 1 calc R . .
C14 C 0.2829(11) 0.1129(8) 0.3943(7) 0.088(4) Uani 1 1 d . . .
H14 H 0.2344 0.1499 0.3871 0.106 Uiso 1 1 calc R . .
C44 C 0.4157(12) 0.3183(8) 0.4144(7) 0.093(4) Uani 1 1 d . . .
H44 H 0.4493 0.3234 0.4549 0.111 Uiso 1 1 calc R . .
C46 C 0.2675(11) 0.3096(8) 0.3425(8) 0.094(5) Uani 1 1 d . . .
H46 H 0.1990 0.3060 0.3337 0.113 Uiso 1 1 calc R . .
C4 C 0.5235(17) -0.0995(11) 0.1180(11) 0.145(8) Uani 1 1 d . . .
H4 H 0.4950 -0.1357 0.0897 0.174 Uiso 1 1 calc R . .
C25 C 0.2532(10) 0.3239(10) 0.0729(7) 0.100(5) Uani 1 1 d . . .
H25 H 0.1991 0.3335 0.0415 0.120 Uiso 1 1 calc R . .
C15 C 0.3073(11) 0.0789(10) 0.4499(8) 0.097(5) Uani 1 1 d . . .
H15 H 0.2807 0.0952 0.4829 0.116 Uiso 1 1 calc R . .
C30 C 0.5378(12) 0.5421(8) 0.1850(7) 0.098(5) Uani 1 1 d . . .
H30 H 0.5398 0.5914 0.1712 0.117 Uiso 1 1 calc R . .
C1 C 0.4344(8) -0.1086(6) 0.2993(6) 0.067(3) Uani 1 1 d . . .
C41 C 0.6411(9) 0.3044(7) 0.4341(5) 0.078(4) Uani 1 1 d . . .
H41 H 0.6201 0.3141 0.4706 0.093 Uiso 1 1 calc R . .
C34 C 0.7435(13) 0.2283(9) 0.1509(8) 0.101(5) Uani 1 1 d . . .
H34 H 0.7508 0.2174 0.1112 0.122 Uiso 1 1 calc R . .
C16 C 0.3720(11) 0.0200(10) 0.4561(7) 0.094(5) Uani 1 1 d . . .
H16 H 0.3890 -0.0047 0.4937 0.112 Uiso 1 1 calc R . .
C39 C 0.7698(9) 0.2754(7) 0.3802(7) 0.085(5) Uani 1 1 d . . .
H39 H 0.8361 0.2658 0.3808 0.102 Uiso 1 1 calc R . .
C10 C 0.7877(8) -0.0003(7) 0.4119(6) 0.072(4) Uani 1 1 d . . .
H10 H 0.8524 0.0002 0.4339 0.087 Uiso 1 1 calc R . .
C6 C 0.6324(19) 0.0020(10) 0.1419(13) 0.166(10) Uani 1 1 d . . .
H6 H 0.6791 0.0338 0.1307 0.199 Uiso 1 1 calc R . .
C19 C 0.1511(9) -0.0087(8) 0.1921(10) 0.102(6) Uani 1 1 d . . .
H19 H 0.0930 -0.0247 0.2030 0.123 Uiso 1 1 calc R . .
C33 C 0.6508(11) 0.2456(7) 0.1611(7) 0.082(4) Uani 1 1 d . . .
H33 H 0.5963 0.2465 0.1288 0.099 Uiso 1 1 calc R . .
C8 C 0.6579(9) -0.0591(7) 0.3462(7) 0.093(5) Uani 1 1 d . . .
H8 H 0.6345 -0.1015 0.3232 0.112 Uiso 1 1 calc R . .
C45 C 0.3157(12) 0.3187(9) 0.4029(7) 0.097(5) Uani 1 1 d . . .
H45 H 0.2811 0.3248 0.4343 0.116 Uiso 1 1 calc R . .
C3 C 0.4914(12) -0.0880(9) 0.1738(9) 0.106(5) Uani 1 1 d . . .
H3 H 0.4471 -0.1216 0.1857 0.127 Uiso 1 1 calc R . .
C5 C 0.5963(19) -0.0560(13) 0.1083(11) 0.156(9) Uani 1 1 d . . .
H5 H 0.6243 -0.0675 0.0747 0.187 Uiso 1 1 calc R . .
N1 N 0.4215(9) -0.1709(6) 0.3097(6) 0.103(4) Uani 1 1 d . . .
N5 N 0.3234(7) 0.0066(5) 0.2200(4) 0.064(3) Uani 1 1 d . . .
N4 N 0.5252(8) -0.0274(7) 0.2108(5) 0.077(3) Uani 1 1 d . . .
N6 N 0.3925(7) 0.0349(5) 0.3545(5) 0.061(2) Uani 1 1 d . . .
N3 N 0.5990(7) -0.0012(5) 0.3427(4) 0.061(3) Uani 1 1 d . . .
N11 N 0.4154(6) 0.3038(4) 0.3100(4) 0.055(2) Uani 1 1 d . . .
N10 N 0.6072(6) 0.2871(4) 0.3256(4) 0.053(2) Uani 1 1 d . . .
N9 N 0.6414(7) 0.2613(5) 0.2195(5) 0.066(3) Uani 1 1 d . . .
N7 N 0.4075(6) 0.2949(5) 0.1693(4) 0.057(2) Uani 1 1 d . . .
N8 N 0.5259(6) 0.3982(5) 0.2268(4) 0.057(2) Uani 1 1 d . . .
N2 N 0.4904(6) 0.1748(5) 0.2585(4) 0.053(2) Uani 1 1 d . . .
F1 F 0.4937(9) 0.2444(6) 0.9953(6) 0.183(5) Uani 1 1 d . . .
F6 F 0.4285(6) 0.3495(7) 0.9597(6) 0.177(5) Uani 1 1 d . . .
F2 F 0.5231(13) 0.2930(8) 0.9138(5) 0.214(6) Uani 1 1 d . . .
F4 F 0.5765(8) 0.3947(6) 0.9618(5) 0.166(5) Uani 1 1 d . . .
F3 F 0.6377(7) 0.2909(7) 0.9980(6) 0.182(5) Uani 1 1 d . . .
F5 F 0.5436(8) 0.3479(6) 1.0476(4) 0.150(4) Uani 1 1 d . . .
P1 P 0.5326(3) 0.3202(2) 0.9801(2) 0.0896(13) Uani 1 1 d . . .
Ru1 Ru 0.45966(6) 0.00195(5) 0.28263(5) 0.0588(3) Uani 1 1 d . . .
Ru2 Ru 0.51225(6) 0.28647(5) 0.24855(4) 0.0531(3) Uani 1 1 d . . .
P2 P 0.8599(5) 0.0502(5) 0.0632(3) 0.132(2) Uani 1 1 d . . .
F9 F 0.9152(18) -0.0159(9) 0.0925(12) 0.297(11) Uani 1 1 d . . .
F7 F 0.828(2) 0.060(2) 0.1214(9) 0.350(13) Uani 1 1 d . . .
F8 F 0.7814(18) 0.015(3) 0.0280(13) 0.49(3) Uani 1 1 d . . .
F10 F 0.920(2) 0.0473(19) 0.0214(10) 0.344(16) Uani 1 1 d . . .
F11 F 0.9342(19) 0.1012(11) 0.096(2) 0.365(17) Uani 1 1 d . . .
F12 F 0.802(3) 0.115(2) 0.0452(10) 0.45(2) Uani 1 1 d . . .
O2 O 0.4789(14) -0.2586(15) 0.4264(8) 0.272(11) Uani 1 1 d . . .
O3 O 0.3752(19) -0.3192(10) 0.2671(10) 0.293(11) Uani 1 1 d . . .
O1 O 0.529(2) 0.1649(16) 0.4896(17) 0.43(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C22 0.070(8) 0.068(8) 0.093(10) 0.011(8) -0.002(7) -0.014(7)
C12 0.056(6) 0.041(6) 0.088(9) -0.001(6) 0.000(6) 0.004(6)
C7 0.083(10) 0.088(12) 0.150(18) -0.019(12) 0.007(11) 0.018(10)
C42 0.071(8) 0.064(8) 0.061(8) 0.003(6) -0.002(6) -0.013(7)
C38 0.063(7) 0.051(7) 0.073(9) 0.018(6) 0.005(6) 0.006(6)
C37 0.060(7) 0.061(8) 0.084(10) 0.013(7) 0.015(7) 0.012(6)
C36 0.059(8) 0.087(10) 0.104(12) 0.026(9) 0.015(7) 0.004(7)
C43 0.067(7) 0.061(7) 0.059(8) 0.001(6) 0.004(6) 0.002(6)
C28 0.071(7) 0.068(8) 0.058(8) 0.025(6) 0.008(6) 0.031(7)
C20 0.081(11) 0.074(11) 0.21(2) 0.046(13) -0.042(14) -0.004(9)
C26 0.090(9) 0.086(10) 0.079(10) 0.020(8) 0.000(8) 0.021(9)
C24 0.076(8) 0.080(10) 0.100(11) 0.022(9) -0.023(8) -0.007(8)
C32 0.087(8) 0.060(8) 0.056(7) -0.003(6) 0.021(6) -0.002(7)
C29 0.107(10) 0.067(9) 0.067(9) 0.020(7) -0.011(8) 0.010(8)
C21 0.115(12) 0.098(12) 0.076(10) 0.021(9) -0.011(9) -0.007(11)
C47 0.067(8) 0.062(8) 0.113(12) 0.032(8) 0.010(8) 0.004(7)
C13 0.085(9) 0.059(8) 0.104(12) 0.004(8) 0.026(8) 0.019(7)
C17 0.053(7) 0.062(8) 0.108(12) 0.010(8) 0.014(7) -0.006(6)
C9 0.067(8) 0.072(9) 0.137(14) 0.025(9) 0.004(8) 0.027(8)
C40 0.093(10) 0.100(11) 0.075(11) -0.015(9) -0.016(8) -0.003(9)
C18 0.049(7) 0.050(7) 0.162(15) -0.002(8) 0.027(8) -0.015(6)
C27 0.077(8) 0.066(8) 0.048(7) -0.007(6) -0.001(6) 0.011(7)
C35 0.081(10) 0.108(12) 0.137(16) 0.040(12) 0.048(11) 0.037(9)
C11 0.060(7) 0.075(9) 0.074(9) 0.012(7) -0.007(6) -0.019(7)
C31 0.108(11) 0.049(7) 0.098(11) 0.005(7) 0.013(9) -0.009(8)
C2 0.027(5) 0.063(7) 0.047(6) -0.013(5) 0.003(4) 0.012(5)
C23 0.084(8) 0.060(8) 0.077(9) -0.002(7) -0.013(7) 0.004(7)
C14 0.099(10) 0.088(11) 0.080(11) -0.001(9) 0.021(9) 0.001(9)
C44 0.110(11) 0.100(11) 0.065(10) -0.009(8) 0.011(8) 0.029(10)
C46 0.080(9) 0.096(11) 0.107(13) 0.034(10) 0.023(9) 0.025(8)
C4 0.167(19) 0.091(14) 0.18(2) -0.079(15) 0.040(17) 0.006(13)
C25 0.079(9) 0.117(13) 0.085(11) -0.008(10) -0.028(8) 0.034(10)
C15 0.089(10) 0.111(12) 0.094(13) -0.034(10) 0.029(9) 0.017(10)
C30 0.138(13) 0.070(9) 0.086(11) 0.043(8) 0.024(10) 0.025(10)
C1 0.053(6) 0.039(6) 0.105(10) 0.011(7) 0.003(6) -0.007(6)
C41 0.083(9) 0.107(11) 0.040(7) 0.006(7) 0.004(6) 0.013(8)
C34 0.113(12) 0.103(12) 0.094(12) 0.037(10) 0.033(10) 0.028(11)
C16 0.073(9) 0.116(13) 0.083(11) 0.004(10) -0.007(8) -0.016(10)
C39 0.051(7) 0.077(9) 0.107(12) 0.017(9) -0.029(7) 0.014(7)
C10 0.039(6) 0.074(9) 0.096(10) 0.020(7) -0.008(6) 0.008(7)
C6 0.24(3) 0.063(11) 0.24(3) -0.006(14) 0.15(2) -0.028(13)
C19 0.043(7) 0.072(10) 0.184(18) 0.011(11) 0.002(9) 0.008(7)
C33 0.092(10) 0.063(9) 0.088(11) 0.014(8) 0.006(8) 0.002(8)
C8 0.071(8) 0.056(8) 0.132(12) -0.009(8) -0.028(8) 0.030(7)
C45 0.117(12) 0.114(12) 0.066(10) 0.018(9) 0.031(9) 0.035(11)
C3 0.116(12) 0.072(10) 0.131(15) -0.025(10) 0.030(11) 0.006(9)
C5 0.18(2) 0.109(17) 0.20(2) -0.064(17) 0.090(19) 0.005(15)
N1 0.110(9) 0.053(7) 0.145(11) 0.012(7) 0.020(8) -0.012(7)
N5 0.084(7) 0.049(5) 0.054(6) 0.002(5) 0.004(5) -0.005(5)
N4 0.057(6) 0.081(8) 0.093(8) -0.001(7) 0.012(6) 0.014(6)
N6 0.069(6) 0.038(5) 0.079(7) 0.016(5) 0.018(5) -0.002(5)
N3 0.067(6) 0.042(5) 0.068(6) 0.011(4) 0.004(5) 0.011(5)
N11 0.063(6) 0.042(5) 0.059(6) -0.004(4) 0.007(5) 0.013(5)
N10 0.058(5) 0.033(4) 0.063(6) 0.009(4) -0.001(4) 0.007(4)
N9 0.064(6) 0.051(6) 0.079(8) 0.017(5) 0.001(5) -0.003(5)
N7 0.057(5) 0.040(5) 0.069(6) 0.007(5) -0.001(5) 0.012(5)
N8 0.071(6) 0.043(5) 0.052(6) 0.004(4) 0.000(5) 0.011(5)
N2 0.057(5) 0.039(5) 0.056(6) 0.001(4) -0.002(4) 0.014(5)
F1 0.230(13) 0.115(8) 0.193(12) 0.043(8) 0.012(10) -0.070(8)
F6 0.090(6) 0.195(11) 0.214(12) 0.019(10) -0.047(7) 0.020(7)
F2 0.338(19) 0.210(13) 0.094(9) -0.035(8) 0.042(10) -0.048(13)
F4 0.176(9) 0.129(8) 0.174(10) 0.061(7) -0.011(8) -0.069(7)
F3 0.105(7) 0.210(12) 0.220(13) 0.070(10) 0.008(8) 0.038(8)
F5 0.184(9) 0.178(10) 0.081(6) -0.008(7) 0.011(6) -0.030(8)
P1 0.078(2) 0.089(3) 0.090(3) 0.022(2) -0.012(2) -0.016(2)
Ru1 0.0531(5) 0.0408(5) 0.0778(7) 0.0015(5) 0.0020(5) -0.0029(4)
Ru2 0.0586(6) 0.0400(5) 0.0540(6) 0.0056(4) -0.0045(4) 0.0041(4)
P2 0.125(4) 0.176(6) 0.102(4) 0.020(4) 0.038(3) 0.052(5)
F9 0.36(3) 0.137(12) 0.41(3) 0.096(16) 0.11(2) 0.024(14)
F7 0.38(3) 0.53(4) 0.136(15) 0.04(2) 0.064(18) -0.01(3)
F8 0.185(18) 0.87(8) 0.36(3) -0.31(4) -0.06(2) 0.04(3)
F10 0.38(3) 0.49(4) 0.24(2) 0.13(2) 0.22(2) 0.20(3)
F11 0.26(2) 0.178(17) 0.67(6) -0.03(3) 0.14(3) -0.019(16)
F12 0.58(4) 0.58(5) 0.186(19) 0.01(2) 0.05(2) 0.49(4)
O2 0.237(18) 0.43(3) 0.139(14) 0.039(17) 0.007(13) 0.16(2)
O3 0.44(3) 0.150(14) 0.26(2) -0.018(14) 0.01(2) -0.032(19)
O1 0.35(3) 0.29(3) 0.56(6) 0.15(3) -0.13(4) -0.04(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C22 N5 1.331(15) . ?
C22 C21 1.411(17) . ?
C12 N3 1.346(13) . ?
C12 C11 1.370(13) . ?
C7 N4 1.34(2) . ?
C7 C6 1.36(3) . ?
C42 N10 1.370(15) . ?
C42 C41 1.398(14) . ?
C42 C43 1.414(16) . ?
C38 C39 1.361(16) . ?
C38 N10 1.375(14) . ?
C38 C37 1.436(17) . ?
C37 N9 1.331(14) . ?
C37 C36 1.358(16) . ?
C36 C35 1.36(2) . ?
C43 C44 1.379(18) . ?
C43 N11 1.383(13) . ?
C28 N8 1.326(12) . ?
C28 C29 1.363(15) . ?
C28 C27 1.492(16) . ?
C20 C19 1.32(2) . ?
C20 C21 1.42(2) . ?
C26 C25 1.368(18) . ?
C26 C27 1.419(15) . ?
C24 C25 1.295(18) . ?
C24 C23 1.350(15) . ?
C32 C31 1.351(15) . ?
C32 N8 1.352(13) . ?
C29 C30 1.370(18) . ?
C47 N11 1.320(14) . ?
C47 C46 1.388(19) . ?
C13 N6 1.323(14) . ?
C13 C14 1.343(17) . ?
C17 N6 1.345(15) . ?
C17 C16 1.365(19) . ?
C9 C8 1.344(15) . ?
C9 C10 1.354(17) . ?
C40 C39 1.370(19) . ?
C40 C41 1.405(18) . ?
C18 N5 1.346(15) . ?
C18 C19 1.356(18) . ?
C27 N7 1.343(13) . ?
C35 C34 1.33(2) . ?
C11 C10 1.360(15) . ?
C31 C30 1.396(17) . ?
C2 N2 1.109(13) . ?
C2 Ru1 2.050(12) . ?
C23 N7 1.335(13) . ?
C14 C15 1.356(19) . ?
C44 C45 1.355(18) . ?
C46 C45 1.382(18) . ?
C4 C5 1.32(3) . ?
C4 C3 1.41(3) . ?
C15 C16 1.365(18) . ?
C1 N1 1.151(13) . ?
C1 Ru1 2.040(11) . ?
C34 C33 1.382(19) . ?
C6 C5 1.31(3) . ?
C33 N9 1.360(16) . ?
C8 N3 1.304(13) . ?
C3 N4 1.377(17) . ?
N5 Ru1 2.108(9) . ?
N4 Ru1 2.055(12) . ?
N6 Ru1 2.086(10) . ?
N3 Ru1 2.114(9) . ?
N11 Ru2 2.119(9) . ?
N10 Ru2 1.936(8) . ?
N9 Ru2 2.068(11) . ?
N7 Ru2 2.048(8) . ?
N8 Ru2 2.059(9) . ?
N2 Ru2 2.023(9) . ?
F1 P1 1.513(10) . ?
F6 P1 1.513(9) . ?
F2 P1 1.529(12) . ?
F4 P1 1.542(9) . ?
F3 P1 1.520(10) . ?
F5 P1 1.557(10) . ?
P2 F8 1.36(2) . ?
P2 F10 1.372(16) . ?
P2 F12 1.408(19) . ?
P2 F11 1.45(3) . ?
P2 F7 1.46(2) . ?
P2 F9 1.478(17) . ?

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
N5 C22 C21 125.6(13) . . ?
N3 C12 C11 122.0(10) . . ?
N4 C7 C6 124.8(17) . . ?
N10 C42 C41 118.8(11) . . ?
N10 C42 C43 114.0(10) . . ?
C41 C42 C43 126.9(13) . . ?
C39 C38 N10 117.8(13) . . ?
C39 C38 C37 130.3(12) . . ?
N10 C38 C37 111.9(10) . . ?
N9 C37 C36 122.6(14) . . ?
N9 C37 C38 116.1(11) . . ?
C36 C37 C38 121.3(13) . . ?
C37 C36 C35 118.8(14) . . ?
C44 C43 N11 115.2(11) . . ?
C44 C43 C42 126.4(12) . . ?
N11 C43 C42 118.2(12) . . ?
N8 C28 C29 123.3(12) . . ?
N8 C28 C27 114.7(10) . . ?
C29 C28 C27 122.0(10) . . ?
C19 C20 C21 120.8(15) . . ?
C25 C26 C27 117.9(12) . . ?
C25 C24 C23 120.7(13) . . ?
C31 C32 N8 124.8(12) . . ?
C28 C29 C30 117.8(11) . . ?
C22 C21 C20 112.8(15) . . ?
N11 C47 C46 116.8(13) . . ?
N6 C13 C14 123.9(14) . . ?
N6 C17 C16 120.0(13) . . ?
C8 C9 C10 118.7(12) . . ?
C39 C40 C41 119.4(12) . . ?
N5 C18 C19 121.4(15) . . ?
N7 C27 C26 121.1(11) . . ?
N7 C27 C28 115.1(9) . . ?
C26 C27 C28 123.4(11) . . ?
C34 C35 C36 119.1(14) . . ?
C10 C11 C12 119.4(11) . . ?
C32 C31 C30 115.8(12) . . ?
N2 C2 Ru1 178.3(9) . . ?
N7 C23 C24 123.7(12) . . ?
C13 C14 C15 118.7(15) . . ?
C45 C44 C43 123.3(13) . . ?
C45 C46 C47 121.9(14) . . ?
C5 C4 C3 116.3(18) . . ?
C24 C25 C26 120.0(12) . . ?
C14 C15 C16 118.1(15) . . ?
C29 C30 C31 121.1(12) . . ?
N1 C1 Ru1 178.7(12) . . ?
C42 C41 C40 118.8(13) . . ?
C35 C34 C33 122.2(16) . . ?
C17 C16 C15 120.9(15) . . ?
C38 C39 C40 122.4(13) . . ?
C9 C10 C11 118.3(10) . . ?
C5 C6 C7 116(2) . . ?
C20 C19 C18 122.0(16) . . ?
N9 C33 C34 118.1(13) . . ?
N3 C8 C9 125.3(12) . . ?
C44 C45 C46 117.3(14) . . ?
N4 C3 C4 120.5(16) . . ?
C6 C5 C4 126(2) . . ?
C22 N5 C18 116.8(11) . . ?
C22 N5 Ru1 119.2(9) . . ?
C18 N5 Ru1 123.9(10) . . ?
C7 N4 C3 115.9(15) . . ?
C7 N4 Ru1 123.2(12) . . ?
C3 N4 Ru1 120.7(11) . . ?
C13 N6 C17 118.0(12) . . ?
C13 N6 Ru1 122.5(9) . . ?
C17 N6 Ru1 119.5(9) . . ?
C8 N3 C12 116.1(10) . . ?
C8 N3 Ru1 122.7(8) . . ?
C12 N3 Ru1 120.9(7) . . ?
C47 N11 C43 125.3(12) . . ?
C47 N11 Ru2 125.6(9) . . ?
C43 N11 Ru2 109.1(8) . . ?
C42 N10 C38 122.8(10) . . ?
C42 N10 Ru2 117.9(7) . . ?
C38 N10 Ru2 119.3(8) . . ?
C37 N9 C33 119.2(11) . . ?
C37 N9 Ru2 114.2(9) . . ?
C33 N9 Ru2 126.6(9) . . ?
C23 N7 C27 116.4(9) . . ?
C23 N7 Ru2 127.9(8) . . ?
C27 N7 Ru2 115.3(7) . . ?
C28 N8 C32 117.1(10) . . ?
C28 N8 Ru2 115.8(8) . . ?
C32 N8 Ru2 127.0(7) . . ?
C2 N2 Ru2 176.1(8) . . ?
F6 P1 F1 90.7(7) . . ?
F6 P1 F3 177.8(8) . . ?
F1 P1 F3 90.1(7) . . ?
F6 P1 F2 85.9(8) . . ?
F1 P1 F2 88.2(7) . . ?
F3 P1 F2 92.1(9) . . ?
F6 P1 F4 91.7(6) . . ?
F1 P1 F4 176.1(8) . . ?
F3 P1 F4 87.5(6) . . ?
F2 P1 F4 88.8(7) . . ?
F6 P1 F5 94.7(7) . . ?
F1 P1 F5 92.1(7) . . ?
F3 P1 F5 87.3(7) . . ?
F2 P1 F5 179.4(8) . . ?
F4 P1 F5 90.9(6) . . ?
C1 Ru1 C2 178.1(4) . . ?
C1 Ru1 N4 90.9(5) . . ?
C2 Ru1 N4 90.8(4) . . ?
C1 Ru1 N6 90.7(4) . . ?
C2 Ru1 N6 87.6(4) . . ?
N4 Ru1 N6 178.3(4) . . ?
C1 Ru1 N5 89.6(4) . . ?
C2 Ru1 N5 89.6(3) . . ?
N4 Ru1 N5 88.5(4) . . ?
N6 Ru1 N5 91.0(4) . . ?
C1 Ru1 N3 91.6(4) . . ?
C2 Ru1 N3 89.3(3) . . ?
N4 Ru1 N3 89.6(4) . . ?
N6 Ru1 N3 90.9(4) . . ?
N5 Ru1 N3 177.8(4) . . ?
N10 Ru2 N2 89.9(3) . . ?
N10 Ru2 N7 174.9(3) . . ?
N2 Ru2 N7 94.0(3) . . ?
N10 Ru2 N8 97.1(3) . . ?
N2 Ru2 N8 172.7(3) . . ?
N7 Ru2 N8 79.1(3) . . ?
N10 Ru2 N9 78.5(4) . . ?
N2 Ru2 N9 88.9(4) . . ?
N7 Ru2 N9 104.8(4) . . ?
N8 Ru2 N9 90.5(4) . . ?
N10 Ru2 N11 80.5(4) . . ?
N2 Ru2 N11 86.8(3) . . ?
N7 Ru2 N11 96.5(4) . . ?
N8 Ru2 N11 96.3(3) . . ?
N9 Ru2 N11 158.6(4) . . ?
F8 P2 F10 96.9(19) . . ?
F8 P2 F12 82.5(19) . . ?
F10 P2 F12 103.2(17) . . ?
F8 P2 F11 169(2) . . ?
F10 P2 F11 84.1(17) . . ?
F12 P2 F11 87(2) . . ?
F8 P2 F7 102.3(18) . . ?
F10 P2 F7 160.3(19) . . ?
F12 P2 F7 83.9(15) . . ?
F11 P2 F7 77.8(17) . . ?
F8 P2 F9 100(2) . . ?
F10 P2 F9 86.3(13) . . ?
F12 P2 F9 170.0(15) . . ?
F11 P2 F9 91.2(14) . . ?
F7 P2 F9 86.1(13) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.25
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.765
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.119

#END


_database_code_depnum_ccdc_archive 'CCDC 918819'