#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311817.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_4311817
loop_
_publ_author_name
'Javier A. Cabeza'
'Ignacio del Río'
'Pablo García-Álvarez'
'Daniel Miguel'
'Víctor Riera'
_publ_contact_author_address
;
      Departamento de Química Orgánica e Inorgánica 
      Facultad de Química 
      Universidad de Oviedo 
      33071 Oviedo 
      Spain 
;
_publ_contact_author_email       jac@fq.uniovi.es
_publ_contact_author_fax         '+34 985 103446'
_publ_contact_author_name        'Javier A. Cabeza'
_publ_contact_author_phone       '+34 985 103501'
_publ_section_title
;
 Hexaruthenium Carbonyl Cluster Complexes with Basal Edge-Bridged Square
 Pyramidal Metallic Skeleton: Efficient Synthesis of 2-Imidopyridine
 Derivatives and Determination of Their Reactive Sites in Carbonyl
 Substitution Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5450
_journal_page_last               5458
_journal_paper_doi               10.1021/ic0492789
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C48.5 H34 N2 O14 P2 Ru6'
_chemical_formula_weight         1537.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.471(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.354(3)
_cell_length_b                   23.584(6)
_cell_length_c                   20.941(5)
_cell_measurement_temperature    299(2)
_cell_volume                     5582(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20435
_diffrn_reflns_theta_full        23.49
_diffrn_reflns_theta_max         23.49
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.805349
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.00052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         7755
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0212P)²+124.7108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                6477
_reflns_number_total             7755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492789si20040603_085619_6.cif
_cod_data_source_block           8_(pg50f1am)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5582(3)
_cod_original_formula_sum        'C48.50 H34 N2 O14 P2 Ru6'
_cod_database_code               4311817
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'
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
Ru1 Ru 0.56428(9) 0.07336(4) 0.31895(5) 0.0404(3) Uani 1 1 d . . .
Ru2 Ru 0.74958(8) 0.02288(4) 0.26056(4) 0.0323(2) Uani 1 1 d . . .
Ru3 Ru 0.54792(10) -0.03603(4) 0.27093(5) 0.0459(3) Uani 1 1 d . . .
Ru4 Ru 0.73042(10) 0.11818(4) 0.40967(5) 0.0444(3) Uani 1 1 d . . .
Ru5 Ru 0.90957(9) 0.06228(4) 0.35735(5) 0.0398(3) Uani 1 1 d . . .
Ru6 Ru 0.76201(9) 0.14364(4) 0.27776(5) 0.0355(3) Uani 1 1 d . . .
P1 P 0.7842(3) 0.02852(12) 0.15529(14) 0.0319(7) Uani 1 1 d . . .
P2 P 0.7591(3) 0.15661(12) 0.16567(14) 0.0316(6) Uani 1 1 d . . .
N1 N 0.7233(8) 0.0317(4) 0.3619(4) 0.037(2) Uani 1 1 d . . .
N2 N 0.6312(10) -0.0573(4) 0.3674(5) 0.045(3) Uani 1 1 d . . .
C101 C 0.4554(14) 0.0343(6) 0.3657(8) 0.064(4) Uani 1 1 d . . .
O101 O 0.3807(12) 0.0171(5) 0.3947(8) 0.107(5) Uani 1 1 d . . .
C102 C 0.4412(12) 0.1089(6) 0.2698(7) 0.055(4) Uani 1 1 d . . .
O102 O 0.3661(10) 0.1311(5) 0.2378(6) 0.082(3) Uani 1 1 d . . .
C200 C 0.5518(13) 0.1362(6) 0.3904(6) 0.053(4) Uani 1 1 d . . .
O200 O 0.4803(10) 0.1645(5) 0.4084(5) 0.079(3) Uani 1 1 d . . .
C202 C 0.8266(14) -0.0459(6) 0.2670(6) 0.053(4) Uani 1 1 d . . .
O202 O 0.8771(10) -0.0882(4) 0.2724(5) 0.072(3) Uani 1 1 d . . .
C301 C 0.5929(16) -0.1027(7) 0.2287(8) 0.067(4) Uani 1 1 d . . .
O301 O 0.6202(15) -0.1426(5) 0.2044(8) 0.112(5) Uani 1 1 d . . .
C302 C 0.5036(11) 0.0010(7) 0.1926(7) 0.053(3) Uani 1 1 d . . .
O302 O 0.4718(9) 0.0232(5) 0.1459(5) 0.068(3) Uani 1 1 d . . .
C303 C 0.3883(16) -0.0608(7) 0.2786(8) 0.073(5) Uani 1 1 d . . .
O303 O 0.2927(12) -0.0734(7) 0.2814(8) 0.115(5) Uani 1 1 d . . .
C400 C 0.9197(14) 0.1076(6) 0.4356(6) 0.058(4) Uani 1 1 d . . .
O400 O 0.9835(10) 0.1266(5) 0.4765(5) 0.078(3) Uani 1 1 d . . .
C401 C 0.7028(16) 0.1000(7) 0.4955(8) 0.068(4) Uani 1 1 d . . .
O401 O 0.6864(14) 0.0947(6) 0.5477(6) 0.104(5) Uani 1 1 d . . .
C402 C 0.7594(16) 0.1927(6) 0.4323(7) 0.067(5) Uani 1 1 d . . .
O402 O 0.7726(14) 0.2391(5) 0.4465(6) 0.097(4) Uani 1 1 d . . .
C501 C 0.9929(13) -0.0028(7) 0.3915(7) 0.057(4) Uani 1 1 d . . .
O501 O 1.0476(13) -0.0398(6) 0.4106(7) 0.108(5) Uani 1 1 d . . .
C502 C 1.0518(15) 0.0878(6) 0.3368(7) 0.058(4) Uani 1 1 d . . .
O502 O 1.1456(12) 0.1054(7) 0.3261(7) 0.102(4) Uani 1 1 d . . .
C601 C 0.8875(15) 0.1937(7) 0.3032(7) 0.060(4) Uani 1 1 d . . .
O601 O 0.9617(11) 0.2246(5) 0.3180(6) 0.091(4) Uani 1 1 d . . .
C602 C 0.6584(13) 0.2033(6) 0.2860(7) 0.052(3) Uani 1 1 d . . .
O602 O 0.5949(12) 0.2412(5) 0.2905(6) 0.089(4) Uani 1 1 d . . .
C1 C 0.7085(10) -0.0160(5) 0.3967(5) 0.033(3) Uani 1 1 d . . .
C2 C 0.7597(14) -0.0265(6) 0.4573(6) 0.056(4) Uani 1 1 d . . .
H2 H 0.8092 0.0008 0.4773 0.067 Uiso 1 1 calc R . .
C3 C 0.7410(17) -0.0765(7) 0.4903(7) 0.069(5) Uani 1 1 d . . .
H3 H 0.7767 -0.0826 0.5316 0.082 Uiso 1 1 calc R . .
C4 C 0.6673(15) -0.1166(7) 0.4596(8) 0.069(5) Uani 1 1 d . . .
H4 H 0.6543 -0.1506 0.4804 0.082 Uiso 1 1 calc R . .
C5 C 0.6121(13) -0.1074(5) 0.3981(7) 0.051(4) Uani 1 1 d . . .
C6 C 0.5301(13) -0.1516(6) 0.3684(9) 0.073(5) Uani 1 1 d . . .
H6A H 0.4500 -0.1383 0.3671 0.109 Uiso 1 1 calc R . .
H6B H 0.5383 -0.1857 0.3935 0.109 Uiso 1 1 calc R . .
H6C H 0.5493 -0.1594 0.3256 0.109 Uiso 1 1 calc R . .
C10 C 0.7156(11) 0.0933(5) 0.1185(5) 0.035(3) Uani 1 1 d . . .
H10A H 0.7392 0.0976 0.0755 0.043 Uiso 1 1 calc R . .
H10B H 0.6302 0.0894 0.1153 0.043 Uiso 1 1 calc R . .
C11 C 0.7366(11) -0.0287(5) 0.1002(6) 0.036(3) Uani 1 1 d . . .
C12 C 0.7953(12) -0.0804(6) 0.1102(7) 0.054(4) Uani 1 1 d . . .
H12 H 0.8555 -0.0835 0.1434 0.065 Uiso 1 1 calc R . .
C13 C 0.7664(17) -0.1267(7) 0.0725(8) 0.072(5) Uani 1 1 d . . .
H13 H 0.8063 -0.1608 0.0807 0.086 Uiso 1 1 calc R . .
C14 C 0.6791(15) -0.1232(6) 0.0226(8) 0.067(4) Uani 1 1 d . . .
H14 H 0.6580 -0.1549 -0.0024 0.080 Uiso 1 1 calc R . .
C15 C 0.6235(15) -0.0722(7) 0.0101(7) 0.068(4) Uani 1 1 d . . .
H15 H 0.5666 -0.0691 -0.0247 0.081 Uiso 1 1 calc R . .
C16 C 0.6512(11) -0.0243(6) 0.0494(6) 0.048(3) Uani 1 1 d . . .
H16 H 0.6119 0.0098 0.0409 0.057 Uiso 1 1 calc R . .
C21 C 0.9380(11) 0.0349(5) 0.1382(6) 0.037(3) Uani 1 1 d . . .
C22 C 1.0298(11) 0.0274(6) 0.1850(6) 0.045(3) Uani 1 1 d . . .
H22 H 1.0136 0.0180 0.2264 0.054 Uiso 1 1 calc R . .
C23 C 1.1468(12) 0.0336(8) 0.1715(8) 0.071(5) Uani 1 1 d . . .
H23 H 1.2075 0.0289 0.2041 0.085 Uiso 1 1 calc R . .
C24 C 1.1743(14) 0.0467(7) 0.1100(8) 0.070(4) Uani 1 1 d . . .
H24 H 1.2525 0.0513 0.1011 0.084 Uiso 1 1 calc R . .
C25 C 1.0803(15) 0.0527(7) 0.0613(7) 0.064(4) Uani 1 1 d . . .
H25 H 1.0960 0.0606 0.0195 0.077 Uiso 1 1 calc R . .
C26 C 0.9660(11) 0.0470(6) 0.0759(6) 0.047(3) Uani 1 1 d . . .
H26 H 0.9049 0.0513 0.0434 0.056 Uiso 1 1 calc R . .
C31 C 0.8898(10) 0.1802(5) 0.1293(6) 0.036(3) Uani 1 1 d . . .
C32 C 0.8823(11) 0.1961(6) 0.0657(6) 0.046(3) Uani 1 1 d . . .
H32 H 0.8092 0.1966 0.0416 0.055 Uiso 1 1 calc R . .
C33 C 0.9838(13) 0.2113(6) 0.0374(7) 0.056(4) Uani 1 1 d . . .
H33 H 0.9782 0.2214 -0.0057 0.067 Uiso 1 1 calc R . .
C34 C 1.0907(13) 0.2115(7) 0.0723(9) 0.066(4) Uani 1 1 d . . .
H34 H 1.1577 0.2237 0.0539 0.080 Uiso 1 1 calc R . .
C35 C 1.0995(12) 0.1937(7) 0.1348(8) 0.065(4) Uani 1 1 d . . .
H35 H 1.1738 0.1911 0.1575 0.078 Uiso 1 1 calc R . .
C36 C 1.0009(12) 0.1797(6) 0.1647(7) 0.052(3) Uani 1 1 d . . .
H36 H 1.0078 0.1699 0.2079 0.062 Uiso 1 1 calc R . .
C41 C 0.6466(9) 0.2078(5) 0.1362(5) 0.032(3) Uani 1 1 d . . .
C42 C 0.5270(11) 0.1930(6) 0.1268(7) 0.056(4) Uani 1 1 d . . .
H42 H 0.5043 0.1554 0.1303 0.067 Uiso 1 1 calc R . .
C43 C 0.4420(16) 0.2347(8) 0.1121(9) 0.080(5) Uani 1 1 d . . .
H43 H 0.3626 0.2246 0.1061 0.096 Uiso 1 1 calc R . .
C44 C 0.4735(15) 0.2904(7) 0.1065(8) 0.067(4) Uani 1 1 d . . .
H44 H 0.4158 0.3177 0.0957 0.080 Uiso 1 1 calc R . .
C45 C 0.5889(15) 0.3059(7) 0.1168(8) 0.070(5) Uani 1 1 d . . .
H45 H 0.6106 0.3438 0.1138 0.085 Uiso 1 1 calc R . .
C46 C 0.6738(13) 0.2646(5) 0.1316(7) 0.054(4) Uani 1 1 d . . .
H46 H 0.7526 0.2756 0.1388 0.065 Uiso 1 1 calc R . .
H100 H 0.672(15) 0.092(7) 0.258(8) 0.100 Uiso 1 1 d . . .
H200 H 0.844(15) 0.081(7) 0.266(8) 0.100 Uiso 1 1 d . . .
C91 C 0.346(2) 0.8513(11) 0.0691(12) 0.099(13) Uiso 0.50 1 d PGD . .
H91 H 0.4101 0.8584 0.0460 0.119 Uiso 0.50 1 calc PR . .
C92 C 0.276(3) 0.8960(9) 0.0876(14) 0.096(12) Uiso 0.50 1 d PGD . .
H92 H 0.2944 0.9330 0.0769 0.115 Uiso 0.50 1 calc PR . .
C93 C 0.180(2) 0.8852(11) 0.1223(14) 0.138(19) Uiso 0.50 1 d PGD . .
H93 H 0.1335 0.9151 0.1346 0.165 Uiso 0.50 1 calc PR . .
C94 C 0.153(2) 0.8297(13) 0.1384(14) 0.132(18) Uiso 0.50 1 d PGD . .
H94 H 0.0884 0.8225 0.1615 0.158 Uiso 0.50 1 calc PR . .
C95 C 0.222(2) 0.7849(10) 0.1199(13) 0.088(11) Uiso 0.50 1 d PGD . .
H95 H 0.2041 0.7479 0.1307 0.106 Uiso 0.50 1 calc PR . .
C96 C 0.319(2) 0.7957(10) 0.0853(12) 0.115(15) Uiso 0.50 1 d PGD . .
C97 C 0.383(4) 0.7477(15) 0.060(2) 0.20(3) Uiso 0.50 1 d PD . .
H97A H 0.3680 0.7465 0.0146 0.299 Uiso 0.50 1 calc PR . .
H97B H 0.3558 0.7131 0.0783 0.299 Uiso 0.50 1 calc PR . .
H97C H 0.4659 0.7522 0.0723 0.299 Uiso 0.50 1 calc PR . .
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'
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
C102 Ru1 C101 90.7(7) . . ?
C102 Ru1 C200 88.8(6) . . ?
C101 Ru1 C200 83.3(6) . . ?
C102 Ru1 N1 170.4(5) . . ?
C101 Ru1 N1 97.1(5) . . ?
C200 Ru1 N1 97.6(5) . . ?
C102 Ru1 Ru4 129.7(5) . . ?
C101 Ru1 Ru4 105.5(5) . . ?
C200 Ru1 Ru4 48.2(4) . . ?
N1 Ru1 Ru4 53.2(3) . . ?
C102 Ru1 Ru3 101.4(5) . . ?
C101 Ru1 Ru3 73.1(5) . . ?
C200 Ru1 Ru3 154.3(4) . . ?
N1 Ru1 Ru3 75.7(3) . . ?
Ru4 Ru1 Ru3 128.70(5) . . ?
C102 Ru1 Ru2 120.5(4) . . ?
C101 Ru1 Ru2 125.2(4) . . ?
C200 Ru1 Ru2 135.2(4) . . ?
N1 Ru1 Ru2 50.1(2) . . ?
Ru4 Ru1 Ru2 88.32(5) . . ?
Ru3 Ru1 Ru2 58.13(4) . . ?
C102 Ru1 Ru6 97.9(4) . . ?
C101 Ru1 Ru6 165.6(5) . . ?
C200 Ru1 Ru6 85.3(4) . . ?
N1 Ru1 Ru6 75.7(3) . . ?
Ru4 Ru1 Ru6 60.13(4) . . ?
Ru3 Ru1 Ru6 116.04(4) . . ?
Ru2 Ru1 Ru6 59.48(4) . . ?
C202 Ru2 N1 96.9(5) . . ?
C202 Ru2 P1 89.9(4) . . ?
N1 Ru2 P1 170.9(3) . . ?
C202 Ru2 Ru3 86.6(5) . . ?
N1 Ru2 Ru3 77.0(3) . . ?
P1 Ru2 Ru3 109.45(8) . . ?
C202 Ru2 Ru5 88.1(5) . . ?
N1 Ru2 Ru5 52.6(3) . . ?
P1 Ru2 Ru5 122.01(9) . . ?
Ru3 Ru2 Ru5 128.23(5) . . ?
C202 Ru2 Ru1 135.6(4) . . ?
N1 Ru2 Ru1 49.9(2) . . ?
P1 Ru2 Ru1 127.15(9) . . ?
Ru3 Ru2 Ru1 60.39(4) . . ?
Ru5 Ru2 Ru1 90.31(4) . . ?
C202 Ru2 Ru6 147.9(5) . . ?
N1 Ru2 Ru6 78.1(3) . . ?
P1 Ru2 Ru6 93.01(8) . . ?
Ru3 Ru2 Ru6 122.08(5) . . ?
Ru5 Ru2 Ru6 63.36(3) . . ?
Ru1 Ru2 Ru6 63.47(4) . . ?
C302 Ru3 C301 92.2(7) . . ?
C302 Ru3 C303 92.2(6) . . ?
C301 Ru3 C303 94.9(8) . . ?
C302 Ru3 N2 163.5(5) . . ?
C301 Ru3 N2 97.4(6) . . ?
C303 Ru3 N2 100.3(6) . . ?
C302 Ru3 Ru2 81.4(4) . . ?
C301 Ru3 Ru2 96.9(5) . . ?
C303 Ru3 Ru2 166.7(5) . . ?
N2 Ru3 Ru2 84.2(3) . . ?
C302 Ru3 Ru1 83.6(5) . . ?
C301 Ru3 Ru1 158.4(5) . . ?
C303 Ru3 Ru1 106.5(6) . . ?
N2 Ru3 Ru1 82.6(3) . . ?
Ru2 Ru3 Ru1 61.48(4) . . ?
C402 Ru4 C401 90.8(7) . . ?
C402 Ru4 C200 90.1(7) . . ?
C401 Ru4 C200 89.0(6) . . ?
C402 Ru4 C400 84.1(7) . . ?
C401 Ru4 C400 89.2(6) . . ?
C200 Ru4 C400 174.0(6) . . ?
C402 Ru4 N1 165.7(5) . . ?
C401 Ru4 N1 102.2(6) . . ?
C200 Ru4 N1 96.0(5) . . ?
C400 Ru4 N1 90.0(4) . . ?
C402 Ru4 Ru5 116.1(5) . . ?
C401 Ru4 Ru5 117.7(5) . . ?
C200 Ru4 Ru5 140.4(4) . . ?
C400 Ru4 Ru5 45.0(4) . . ?
N1 Ru4 Ru5 52.2(2) . . ?
C402 Ru4 Ru1 129.6(5) . . ?
C401 Ru4 Ru1 113.6(6) . . ?
C200 Ru4 Ru1 49.6(4) . . ?
C400 Ru4 Ru1 136.2(4) . . ?
N1 Ru4 Ru1 50.1(2) . . ?
Ru5 Ru4 Ru1 91.45(4) . . ?
C402 Ru4 Ru6 90.7(4) . . ?
C401 Ru4 Ru6 177.4(6) . . ?
C200 Ru4 Ru6 88.8(4) . . ?
C400 Ru4 Ru6 93.0(4) . . ?
N1 Ru4 Ru6 76.5(2) . . ?
Ru5 Ru4 Ru6 63.38(4) . . ?
Ru1 Ru4 Ru6 63.83(4) . . ?
C502 Ru5 C501 86.3(6) . . ?
C502 Ru5 C400 92.0(7) . . ?
C501 Ru5 C400 97.9(6) . . ?
C502 Ru5 N1 168.7(5) . . ?
C501 Ru5 N1 99.3(5) . . ?
C400 Ru5 N1 97.0(5) . . ?
C502 Ru5 Ru4 130.3(5) . . ?
C501 Ru5 Ru4 126.7(5) . . ?
C400 Ru5 Ru4 52.2(5) . . ?
N1 Ru5 Ru4 53.1(3) . . ?
C502 Ru5 Ru2 118.5(4) . . ?
C501 Ru5 Ru2 105.9(4) . . ?
C400 Ru5 Ru2 141.8(5) . . ?
N1 Ru5 Ru2 50.5(2) . . ?
Ru4 Ru5 Ru2 89.65(5) . . ?
C502 Ru5 Ru6 96.9(4) . . ?
C501 Ru5 Ru6 165.7(4) . . ?
C400 Ru5 Ru6 95.9(4) . . ?
N1 Ru5 Ru6 75.3(2) . . ?
Ru4 Ru5 Ru6 60.68(4) . . ?
Ru2 Ru5 Ru6 60.32(4) . . ?
C602 Ru6 C601 88.1(7) . . ?
C602 Ru6 P2 92.6(4) . . ?
C601 Ru6 P2 97.9(4) . . ?
C602 Ru6 Ru2 137.8(4) . . ?
C601 Ru6 Ru2 133.0(5) . . ?
P2 Ru6 Ru2 90.46(8) . . ?
C602 Ru6 Ru4 86.0(4) . . ?
C601 Ru6 Ru4 91.1(4) . . ?
P2 Ru6 Ru4 170.81(9) . . ?
Ru2 Ru6 Ru4 84.52(4) . . ?
C602 Ru6 Ru5 140.5(4) . . ?
C601 Ru6 Ru5 82.8(5) . . ?
P2 Ru6 Ru5 126.69(8) . . ?
Ru2 Ru6 Ru5 56.32(3) . . ?
Ru4 Ru6 Ru5 55.94(3) . . ?
C602 Ru6 Ru1 83.9(4) . . ?
C601 Ru6 Ru1 146.5(4) . . ?
P2 Ru6 Ru1 114.79(8) . . ?
Ru2 Ru6 Ru1 57.05(3) . . ?
Ru4 Ru6 Ru1 56.04(4) . . ?
Ru5 Ru6 Ru1 83.00(4) . . ?
C21 P1 C11 99.7(5) . . ?
C21 P1 C10 102.9(5) . . ?
C11 P1 C10 105.1(5) . . ?
C21 P1 Ru2 116.8(4) . . ?
C11 P1 Ru2 120.0(4) . . ?
C10 P1 Ru2 110.2(4) . . ?
C31 P2 C41 103.2(5) . . ?
C31 P2 C10 102.3(6) . . ?
C41 P2 C10 102.3(5) . . ?
C31 P2 Ru6 121.4(4) . . ?
C41 P2 Ru6 111.4(4) . . ?
C10 P2 Ru6 114.0(4) . . ?
C1 N1 Ru1 117.1(7) . . ?
C1 N1 Ru2 118.6(8) . . ?
Ru1 N1 Ru2 80.0(3) . . ?
C1 N1 Ru5 117.0(7) . . ?
Ru1 N1 Ru5 125.9(5) . . ?
Ru2 N1 Ru5 76.9(3) . . ?
C1 N1 Ru4 120.5(7) . . ?
Ru1 N1 Ru4 76.7(3) . . ?
Ru2 N1 Ru4 120.8(4) . . ?
Ru5 N1 Ru4 74.7(3) . . ?
C5 N2 C1 120.6(11) . . ?
C5 N2 Ru3 123.5(10) . . ?
C1 N2 Ru3 115.8(7) . . ?
O101 C101 Ru1 171.0(13) . . ?
O102 C102 Ru1 178.2(13) . . ?
O200 C200 Ru4 140.2(13) . . ?
O200 C200 Ru1 137.6(13) . . ?
Ru4 C200 Ru1 82.2(5) . . ?
O202 C202 Ru2 178.0(14) . . ?
O301 C301 Ru3 179.0(18) . . ?
O302 C302 Ru3 176.9(12) . . ?
O303 C303 Ru3 176.9(16) . . ?
O400 C400 Ru5 144.7(13) . . ?
O400 C400 Ru4 132.2(12) . . ?
Ru5 C400 Ru4 82.8(5) . . ?
O401 C401 Ru4 173.3(16) . . ?
O402 C402 Ru4 177.2(17) . . ?
O501 C501 Ru5 176.1(15) . . ?
O502 C502 Ru5 177.1(14) . . ?
O601 C601 Ru6 178.7(16) . . ?
O602 C602 Ru6 178.8(13) . . ?
N1 C1 C2 125.8(12) . . ?
N1 C1 N2 116.2(10) . . ?
C2 C1 N2 118.0(11) . . ?
C1 C2 C3 122.9(16) . . ?
C4 C3 C2 117.5(14) . . ?
C3 C4 C5 121.5(13) . . ?
N2 C5 C4 119.4(14) . . ?
N2 C5 C6 121.7(13) . . ?
C4 C5 C6 118.9(13) . . ?
P2 C10 P1 111.6(6) . . ?
C16 C11 C12 118.3(11) . . ?
C16 C11 P1 125.4(10) . . ?
C12 C11 P1 116.3(9) . . ?
C13 C12 C11 121.7(13) . . ?
C12 C13 C14 120.4(15) . . ?
C15 C14 C13 119.0(13) . . ?
C14 C15 C16 121.1(14) . . ?
C11 C16 C15 119.5(13) . . ?
C22 C21 C26 117.8(12) . . ?
C22 C21 P1 121.8(9) . . ?
C26 C21 P1 120.4(9) . . ?
C21 C22 C23 121.0(13) . . ?
C24 C23 C22 121.1(14) . . ?
C23 C24 C25 118.1(14) . . ?
C26 C25 C24 119.8(14) . . ?
C25 C26 C21 122.2(12) . . ?
C32 C31 C36 118.9(11) . . ?
C32 C31 P2 120.7(9) . . ?
C36 C31 P2 120.3(9) . . ?
C31 C32 C33 120.3(12) . . ?
C34 C33 C32 120.4(14) . . ?
C33 C34 C35 119.6(13) . . ?
C34 C35 C36 121.4(14) . . ?
C35 C36 C31 119.3(13) . . ?
C46 C41 C42 116.9(11) . . ?
C46 C41 P2 120.8(9) . . ?
C42 C41 P2 121.5(10) . . ?
C43 C42 C41 119.9(15) . . ?
C44 C43 C42 121.1(17) . . ?
C45 C44 C43 120.0(15) . . ?
C44 C45 C46 119.1(15) . . ?
C41 C46 C45 122.9(14) . . ?
C92 C91 C96 120.0 . . ?
C93 C92 C91 120.0 . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C96 C95 C94 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 C97 119.0(16) . . ?
C91 C96 C97 120.7(16) . . ?
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
Ru1 C102 1.855(14) . ?
Ru1 C101 1.888(15) . ?
Ru1 C200 2.120(14) . ?
Ru1 N1 2.174(9) . ?
Ru1 Ru4 2.7571(16) . ?
Ru1 Ru3 2.7687(16) . ?
Ru1 Ru2 2.7982(14) . ?
Ru1 Ru6 2.9834(15) . ?
Ru2 C202 1.841(14) . ?
Ru2 N1 2.180(9) . ?
Ru2 P1 2.280(3) . ?
Ru2 Ru3 2.7047(15) . ?
Ru2 Ru5 2.7513(14) . ?
Ru2 Ru6 2.8724(15) . ?
Ru3 C302 1.884(16) . ?
Ru3 C301 1.898(17) . ?
Ru3 C303 1.926(17) . ?
Ru3 N2 2.205(11) . ?
Ru4 C402 1.841(16) . ?
Ru4 C401 1.902(17) . ?
Ru4 C200 2.074(15) . ?
Ru4 C400 2.181(16) . ?
Ru4 N1 2.270(10) . ?
Ru4 Ru5 2.7387(15) . ?
Ru4 Ru6 2.8824(15) . ?
Ru5 C502 1.814(17) . ?
Ru5 C501 1.906(16) . ?
Ru5 C400 1.951(13) . ?
Ru5 N1 2.245(10) . ?
Ru5 Ru6 2.9553(14) . ?
Ru6 C602 1.853(14) . ?
Ru6 C601 1.888(16) . ?
Ru6 P2 2.364(3) . ?
P1 C21 1.822(12) . ?
P1 C11 1.824(12) . ?
P1 C10 1.849(11) . ?
P2 C31 1.818(12) . ?
P2 C41 1.822(11) . ?
P2 C10 1.832(11) . ?
N1 C1 1.360(15) . ?
N2 C5 1.372(15) . ?
N2 C1 1.412(16) . ?
C101 O101 1.162(17) . ?
C102 O102 1.159(16) . ?
C200 O200 1.143(15) . ?
C202 O202 1.153(16) . ?
C301 O301 1.128(19) . ?
C302 O302 1.138(16) . ?
C303 O303 1.131(19) . ?
C400 O400 1.158(16) . ?
C401 O401 1.133(18) . ?
C402 O402 1.141(18) . ?
C501 O501 1.123(17) . ?
C502 O502 1.184(19) . ?
C601 O601 1.135(18) . ?
C602 O602 1.158(16) . ?
C1 C2 1.366(17) . ?
C2 C3 1.39(2) . ?
C3 C4 1.38(2) . ?
C4 C5 1.39(2) . ?
C5 C6 1.49(2) . ?
C11 C16 1.374(16) . ?
C11 C12 1.396(18) . ?
C12 C13 1.37(2) . ?
C13 C14 1.37(2) . ?
C14 C15 1.37(2) . ?
C15 C16 1.415(19) . ?
C21 C22 1.372(17) . ?
C21 C26 1.401(17) . ?
C22 C23 1.393(19) . ?
C23 C24 1.39(2) . ?
C24 C25 1.41(2) . ?
C25 C26 1.37(2) . ?
C31 C32 1.377(17) . ?
C31 C36 1.401(18) . ?
C32 C33 1.393(18) . ?
C33 C34 1.36(2) . ?
C34 C35 1.37(2) . ?
C35 C36 1.375(19) . ?
C41 C46 1.381(17) . ?
C41 C42 1.397(17) . ?
C42 C43 1.39(2) . ?
C43 C44 1.37(2) . ?
C44 C45 1.36(2) . ?
C45 C46 1.39(2) . ?
C91 C92 1.3942 . ?
C91 C96 1.3944 . ?
C92 C93 1.3939 . ?
C93 C94 1.3944 . ?
C94 C95 1.3942 . ?
C95 C96 1.3939 . ?
C96 C97 1.466(3) . ?
