#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303417.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_4303417
loop_
_publ_author_name
'József S. Pap'
'Jamie L. Snyder'
'Paula M. B. Piccoli'
'John F. Berry'
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison
WI
53706
;
_publ_contact_author_email       berry@chem.wisc.edu
_publ_contact_author_name        'John F. Berry'
_publ_contact_author_phone       6082627534
_publ_section_title
;
Chloro and Azido Diruthenium Complexes Bearing
Electron-Rich N,N',N''-Triphenylguanidinate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9846
_journal_page_last               9852
_journal_paper_doi               10.1021/ic901419w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         Ru2(C19H16N3)3(C2H3O2)N3,(H2O)4
_chemical_formula_sum            'C59 H52 N12 O2.5 Ru2'
_chemical_formula_weight         1171.27
_chemical_name_common            Ru2(TPG)3(OAc)N3,(H2O)4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-08-18 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.605(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.526(3)
_cell_length_b                   14.431(3)
_cell_length_c                   35.793(6)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    100(2)
_cell_volume                     10211(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            64708
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.7325
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         12627
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+26.7824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                11306
_reflns_number_total             12627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901419w_si_001_1.cif
_cod_data_source_block           berry57m
_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_formula_sum        'C59 H52 N12 O2.50 Ru2'
_cod_database_code               4303417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.179843(9) 0.365218(12) 0.169914(5) 0.01196(5) Uani 1 1 d . . .
N1 N 0.38572(10) 0.41264(15) 0.17135(6) 0.0183(4) Uani 1 1 d . . .
H1A H 0.4018 0.4403 0.1939 0.022 Uiso 1 1 calc R . .
C1 C 0.31809(11) 0.39101(16) 0.16009(7) 0.0151(4) Uani 1 1 d . . .
O1 O 0.17491(8) 0.50777(11) 0.15904(5) 0.0171(3) Uani 1 1 d . . .
Ru2 Ru 0.186101(9) 0.345645(12) 0.107425(5) 0.01155(5) Uani 1 1 d . . .
N2 N 0.28517(10) 0.37025(14) 0.18612(6) 0.0153(4) Uani 1 1 d . . .
C2 C 0.20394(11) 0.17181(16) 0.15156(6) 0.0143(4) Uani 1 1 d . . .
O2 O 0.15728(8) 0.48179(11) 0.09529(5) 0.0161(3) Uani 1 1 d . . .
N3 N 0.28414(9) 0.39290(14) 0.12218(6) 0.0143(4) Uani 1 1 d . . .
C3 C 0.04541(11) 0.33815(16) 0.11324(7) 0.0150(4) Uani 1 1 d . . .
N4 N 0.21243(10) 0.07785(14) 0.15894(6) 0.0176(4) Uani 1 1 d . . .
H4A H 0.2227 0.0613 0.1835 0.021 Uiso 1 1 calc R . .
C4 C 0.16066(12) 0.53492(17) 0.12423(7) 0.0175(4) Uani 1 1 d . . .
N5 N 0.21637(9) 0.21220(13) 0.12012(5) 0.0136(4) Uani 1 1 d . . .
C5 C 0.14579(16) 0.63610(18) 0.11597(8) 0.0281(6) Uani 1 1 d . . .
H5A H 0.1500 0.6692 0.1404 0.042 Uiso 1 1 calc R . .
H5B H 0.0997 0.6432 0.0992 0.042 Uiso 1 1 calc R . .
H5C H 0.1780 0.6618 0.1029 0.042 Uiso 1 1 calc R . .
N6 N 0.18383(10) 0.22500(13) 0.17678(5) 0.0145(4) Uani 1 1 d . . .
N7 N -0.02451(10) 0.33891(15) 0.09943(6) 0.0174(4) Uani 1 1 d . . .
H7A H -0.0467 0.3210 0.1161 0.021 Uiso 1 1 calc R . .
N8 N 0.07431(10) 0.36477(14) 0.14948(6) 0.0150(4) Uani 1 1 d . . .
N9 N 0.08530(10) 0.31139(14) 0.09092(5) 0.0147(4) Uani 1 1 d . . .
N10 N 0.17099(10) 0.39452(14) 0.22657(6) 0.0169(4) Uani 1 1 d . . .
N11 N 0.18537(10) 0.46528(15) 0.24390(6) 0.0173(4) Uani 1 1 d . . .
C11 C 0.43142(11) 0.39280(18) 0.14855(7) 0.0181(5) Uani 1 1 d . . .
N12 N 0.19919(12) 0.53233(16) 0.26267(7) 0.0263(5) Uani 1 1 d . . .
C12 C 0.47610(13) 0.46073(19) 0.14343(8) 0.0232(5) Uani 1 1 d . . .
H12A H 0.4752 0.5207 0.1542 0.028 Uiso 1 1 calc R . .
C13 C 0.52217(13) 0.4406(2) 0.12242(8) 0.0273(6) Uani 1 1 d . . .
H13A H 0.5531 0.4868 0.1191 0.033 Uiso 1 1 calc R . .
C14 C 0.52338(14) 0.3537(2) 0.10629(8) 0.0289(6) Uani 1 1 d . . .
H14A H 0.5553 0.3399 0.0922 0.035 Uiso 1 1 calc R . .
C15 C 0.47777(13) 0.2871(2) 0.11082(8) 0.0275(6) Uani 1 1 d . . .
H15A H 0.4780 0.2277 0.0994 0.033 Uiso 1 1 calc R . .
C16 C 0.43174(12) 0.30609(19) 0.13187(7) 0.0229(5) Uani 1 1 d . . .
H16A H 0.4005 0.2599 0.1349 0.027 Uiso 1 1 calc R . .
C21 C 0.32462(11) 0.33914(17) 0.22329(7) 0.0174(5) Uani 1 1 d . . .
C22 C 0.35527(13) 0.25197(18) 0.22632(8) 0.0239(5) Uani 1 1 d . . .
H22A H 0.3510 0.2149 0.2038 0.029 Uiso 1 1 calc R . .
C23 C 0.39208(14) 0.2198(2) 0.26248(9) 0.0322(6) Uani 1 1 d . . .
H23A H 0.4131 0.1607 0.2646 0.039 Uiso 1 1 calc R . .
C24 C 0.39827(14) 0.2731(2) 0.29511(8) 0.0341(7) Uani 1 1 d . . .
H24A H 0.4235 0.2507 0.3197 0.041 Uiso 1 1 calc R . .
C25 C 0.36778(13) 0.3592(2) 0.29208(8) 0.0313(7) Uani 1 1 d . . .
H25A H 0.3718 0.3955 0.3147 0.038 Uiso 1 1 calc R . .
C26 C 0.33126(12) 0.3932(2) 0.25610(7) 0.0224(5) Uani 1 1 d . . .
H26A H 0.3111 0.4528 0.2541 0.027 Uiso 1 1 calc R . .
C31 C 0.30470(11) 0.45654(16) 0.09730(7) 0.0166(4) Uani 1 1 d . . .
C32 C 0.31770(13) 0.54917(18) 0.10836(8) 0.0237(5) Uani 1 1 d . . .
H32A H 0.3136 0.5697 0.1328 0.028 Uiso 1 1 calc R . .
C33 C 0.33659(14) 0.61091(19) 0.08339(9) 0.0302(6) Uani 1 1 d . . .
H33A H 0.3463 0.6734 0.0912 0.036 Uiso 1 1 calc R . .
C34 C 0.34138(13) 0.5826(2) 0.04725(8) 0.0283(6) Uani 1 1 d . . .
H34A H 0.3540 0.6254 0.0303 0.034 Uiso 1 1 calc R . .
C35 C 0.32758(13) 0.4912(2) 0.03614(8) 0.0270(6) Uani 1 1 d . . .
H35A H 0.3304 0.4715 0.0113 0.032 Uiso 1 1 calc R . .
C36 C 0.30953(12) 0.42795(18) 0.06100(7) 0.0207(5) Uani 1 1 d . . .
H36A H 0.3005 0.3653 0.0532 0.025 Uiso 1 1 calc R . .
C41 C 0.20669(12) 0.00540(16) 0.13185(7) 0.0178(5) Uani 1 1 d . . .
C42 C 0.24236(13) -0.07630(17) 0.14435(8) 0.0231(5) Uani 1 1 d . . .
H42A H 0.2697 -0.0815 0.1703 0.028 Uiso 1 1 calc R . .
C43 C 0.23776(15) -0.14972(18) 0.11885(9) 0.0283(6) Uani 1 1 d . . .
H43A H 0.2621 -0.2052 0.1275 0.034 Uiso 1 1 calc R . .
C44 C 0.19822(15) -0.14336(19) 0.08092(9) 0.0297(6) Uani 1 1 d . . .
H44A H 0.1956 -0.1938 0.0635 0.036 Uiso 1 1 calc R . .
C45 C 0.16233(14) -0.06209(19) 0.06855(8) 0.0244(5) Uani 1 1 d . . .
H45A H 0.1350 -0.0572 0.0426 0.029 Uiso 1 1 calc R . .
C46 C 0.16618(12) 0.01226(17) 0.09395(7) 0.0194(5) Uani 1 1 d . . .
H46A H 0.1412 0.0673 0.0854 0.023 Uiso 1 1 calc R . .
C51 C 0.26150(11) 0.17150(15) 0.10058(7) 0.0147(4) Uani 1 1 d . . .
C52 C 0.24954(12) 0.18750(16) 0.06099(7) 0.0177(4) Uani 1 1 d . . .
H52A H 0.2111 0.2226 0.0477 0.021 Uiso 1 1 calc R . .
C53 C 0.29322(13) 0.15268(17) 0.04057(7) 0.0208(5) Uani 1 1 d . . .
H53A H 0.2850 0.1654 0.0137 0.025 Uiso 1 1 calc R . .
C54 C 0.34851(13) 0.09973(18) 0.05933(8) 0.0231(5) Uani 1 1 d . . .
H54A H 0.3778 0.0748 0.0453 0.028 Uiso 1 1 calc R . .
C55 C 0.36069(12) 0.08343(17) 0.09863(8) 0.0211(5) Uani 1 1 d . . .
H55A H 0.3986 0.0470 0.1116 0.025 Uiso 1 1 calc R . .
C56 C 0.31838(12) 0.11955(16) 0.11953(7) 0.0173(4) Uani 1 1 d . . .
H56A H 0.3281 0.1090 0.1467 0.021 Uiso 1 1 calc R . .
C61 C 0.15981(12) 0.18401(16) 0.20717(7) 0.0171(4) Uani 1 1 d . . .
C62 C 0.19711(13) 0.19401(18) 0.24555(7) 0.0220(5) Uani 1 1 d . . .
H62A H 0.2397 0.2246 0.2516 0.026 Uiso 1 1 calc R . .
C63 C 0.17202(15) 0.15916(19) 0.27519(8) 0.0277(6) Uani 1 1 d . . .
H63A H 0.1975 0.1659 0.3015 0.033 Uiso 1 1 calc R . .
C64 C 0.11027(15) 0.1148(2) 0.26646(8) 0.0285(6) Uani 1 1 d . . .
H64A H 0.0930 0.0921 0.2868 0.034 Uiso 1 1 calc R . .
C65 C 0.07342(15) 0.1032(2) 0.22834(8) 0.0294(6) Uani 1 1 d . . .
H65A H 0.0313 0.0715 0.2225 0.035 Uiso 1 1 calc R . .
C66 C 0.09813(13) 0.13816(18) 0.19838(8) 0.0224(5) Uani 1 1 d . . .
H66A H 0.0728 0.1306 0.1721 0.027 Uiso 1 1 calc R . .
C71 C -0.06509(12) 0.36452(16) 0.06232(7) 0.0160(4) Uani 1 1 d . . .
C72 C -0.13424(12) 0.35030(17) 0.05488(8) 0.0211(5) Uani 1 1 d . . .
H72A H -0.1521 0.3244 0.0745 0.025 Uiso 1 1 calc R . .
C73 C -0.17743(13) 0.37331(19) 0.01936(8) 0.0255(5) Uani 1 1 d . . .
H73A H -0.2247 0.3634 0.0147 0.031 Uiso 1 1 calc R . .
C74 C -0.15224(13) 0.41090(18) -0.00971(8) 0.0239(5) Uani 1 1 d . . .
H74A H -0.1817 0.4251 -0.0344 0.029 Uiso 1 1 calc R . .
C75 C -0.08351(13) 0.42725(18) -0.00194(7) 0.0227(5) Uani 1 1 d . . .
H75A H -0.0659 0.4538 -0.0215 0.027 Uiso 1 1 calc R . .
C76 C -0.03963(12) 0.40556(17) 0.03393(7) 0.0196(5) Uani 1 1 d . . .
H76A H 0.0073 0.4186 0.0390 0.023 Uiso 1 1 calc R . .
C81 C 0.03128(11) 0.40545(18) 0.17086(7) 0.0179(5) Uani 1 1 d . . .
C82 C -0.00699(13) 0.3487(2) 0.18836(8) 0.0245(5) Uani 1 1 d . . .
H82A H -0.0016 0.2833 0.1883 0.029 Uiso 1 1 calc R . .
C83 C -0.05325(14) 0.3883(2) 0.20597(8) 0.0306(6) Uani 1 1 d . . .
H83A H -0.0799 0.3498 0.2175 0.037 Uiso 1 1 calc R . .
C84 C -0.06031(14) 0.4831(2) 0.20665(8) 0.0309(6) Uani 1 1 d . . .
H84A H -0.0925 0.5097 0.2182 0.037 Uiso 1 1 calc R . .
C85 C -0.02078(13) 0.5395(2) 0.19059(8) 0.0277(6) Uani 1 1 d . . .
H85A H -0.0248 0.6049 0.1919 0.033 Uiso 1 1 calc R . .
C86 C 0.02513(13) 0.50084(19) 0.17248(8) 0.0230(5) Uani 1 1 d . . .
H86A H 0.0521 0.5399 0.1613 0.028 Uiso 1 1 calc R . .
C91 C 0.06179(11) 0.25303(16) 0.05832(7) 0.0161(4) Uani 1 1 d . . .
C92 C 0.08355(12) 0.27093(17) 0.02522(7) 0.0193(5) Uani 1 1 d . . .
H92A H 0.1105 0.3240 0.0244 0.023 Uiso 1 1 calc R . .
C93 C 0.06616(13) 0.2121(2) -0.00639(8) 0.0262(6) Uani 1 1 d . . .
H93A H 0.0819 0.2243 -0.0285 0.031 Uiso 1 1 calc R . .
C94 C 0.02590(15) 0.1357(2) -0.00587(8) 0.0299(6) Uani 1 1 d . . .
H94A H 0.0138 0.0954 -0.0276 0.036 Uiso 1 1 calc R . .
C95 C 0.00332(14) 0.11813(19) 0.02663(8) 0.0269(6) Uani 1 1 d . . .
H95A H -0.0248 0.0659 0.0269 0.032 Uiso 1 1 calc R . .
C96 C 0.02114(12) 0.17564(17) 0.05880(8) 0.0202(5) Uani 1 1 d . . .
H96A H 0.0058 0.1625 0.0810 0.024 Uiso 1 1 calc R . .
O3 O 0.5000 0.4017(2) 0.2500 0.0310(6) Uani 1 2 d SD . .
H1W H 0.5236(16) 0.3598(17) 0.2432(11) 0.037 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
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
N6 Ru1 N2 89.77(8) . . ?
N6 Ru1 O1 176.31(7) . . ?
N2 Ru1 O1 90.70(7) . . ?
N6 Ru1 N8 92.49(8) . . ?
N2 Ru1 N8 175.50(7) . . ?
O1 Ru1 N8 86.80(7) . . ?
N6 Ru1 N10 95.36(8) . . ?
N2 Ru1 N10 94.36(7) . . ?
O1 Ru1 N10 88.26(7) . . ?
N8 Ru1 N10 89.31(7) . . ?
N6 Ru1 Ru2 89.10(5) . . ?
N2 Ru1 Ru2 87.12(5) . . ?
O1 Ru1 Ru2 87.26(5) . . ?
N8 Ru1 Ru2 89.02(5) . . ?
N10 Ru1 Ru2 175.30(6) . . ?
C1 N1 C11 123.7(2) . . ?
C1 N1 H1A 118.2 . . ?
C11 N1 H1A 118.2 . . ?
N2 C1 N3 119.3(2) . . ?
N2 C1 N1 120.8(2) . . ?
N3 C1 N1 119.9(2) . . ?
C4 O1 Ru1 118.40(15) . . ?
N5 Ru2 N9 93.43(8) . . ?
N5 Ru2 N3 92.15(8) . . ?
N9 Ru2 N3 174.39(8) . . ?
N5 Ru2 O2 178.83(8) . . ?
N9 Ru2 O2 87.65(7) . . ?
N3 Ru2 O2 86.77(7) . . ?
N5 Ru2 Ru1 89.58(5) . . ?
N9 Ru2 Ru1 89.64(5) . . ?
N3 Ru2 Ru1 90.94(5) . . ?
O2 Ru2 Ru1 90.00(5) . . ?
C1 N2 C21 117.19(19) . . ?
C1 N2 Ru1 119.98(16) . . ?
C21 N2 Ru1 122.23(15) . . ?
N6 C2 N5 118.6(2) . . ?
N6 C2 N4 118.8(2) . . ?
N5 C2 N4 122.6(2) . . ?
C4 O2 Ru2 116.82(15) . . ?
C1 N3 C31 118.93(19) . . ?
C1 N3 Ru2 117.20(15) . . ?
C31 N3 Ru2 119.29(15) . . ?
N8 C3 N9 118.6(2) . . ?
N8 C3 N7 119.5(2) . . ?
N9 C3 N7 121.8(2) . . ?
C2 N4 C41 127.8(2) . . ?
C2 N4 H4A 116.1 . . ?
C41 N4 H4A 116.1 . . ?
O1 C4 O2 124.2(2) . . ?
O1 C4 C5 118.4(2) . . ?
O2 C4 C5 117.4(2) . . ?
C2 N5 C51 121.54(19) . . ?
C2 N5 Ru2 118.61(15) . . ?
C51 N5 Ru2 118.59(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 N6 C61 120.51(19) . . ?
C2 N6 Ru1 120.01(15) . . ?
C61 N6 Ru1 119.29(15) . . ?
C3 N7 C71 129.0(2) . . ?
C3 N7 H7A 115.5 . . ?
C71 N7 H7A 115.5 . . ?
C3 N8 C81 117.37(19) . . ?
C3 N8 Ru1 119.37(15) . . ?
C81 N8 Ru1 122.57(15) . . ?
C3 N9 C91 122.26(19) . . ?
C3 N9 Ru2 119.16(15) . . ?
C91 N9 Ru2 118.32(15) . . ?
N11 N10 Ru1 126.50(17) . . ?
N12 N11 N10 176.4(2) . . ?
C16 C11 C12 120.0(2) . . ?
C16 C11 N1 120.4(2) . . ?
C12 C11 N1 119.5(2) . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C11 119.7(2) . . ?
C15 C16 H16A 120.1 . . ?
C11 C16 H16A 120.1 . . ?
C26 C21 C22 120.1(2) . . ?
C26 C21 N2 120.9(2) . . ?
C22 C21 N2 119.0(2) . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C21 C26 C25 119.4(3) . . ?
C21 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C36 C31 C32 119.4(2) . . ?
C36 C31 N3 120.1(2) . . ?
C32 C31 N3 120.4(2) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C35 C34 C33 119.3(2) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C31 C36 C35 120.0(2) . . ?
C31 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C46 C41 C42 119.8(2) . . ?
C46 C41 N4 122.4(2) . . ?
C42 C41 N4 117.8(2) . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C43 C44 C45 119.2(2) . . ?
C43 C44 H44A 120.4 . . ?
C45 C44 H44A 120.4 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45A 119.7 . . ?
C46 C45 H45A 119.7 . . ?
C41 C46 C45 119.7(2) . . ?
C41 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C52 C51 C56 118.6(2) . . ?
C52 C51 N5 118.1(2) . . ?
C56 C51 N5 123.3(2) . . ?
C51 C52 C53 120.8(2) . . ?
C51 C52 H52A 119.6 . . ?
C53 C52 H52A 119.6 . . ?
C54 C53 C52 120.3(2) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C55 C54 C53 119.2(2) . . ?
C55 C54 H54A 120.4 . . ?
C53 C54 H54A 120.4 . . ?
C54 C55 C56 121.1(2) . . ?
C54 C55 H55A 119.5 . . ?
C56 C55 H55A 119.5 . . ?
C55 C56 C51 120.0(2) . . ?
C55 C56 H56A 120.0 . . ?
C51 C56 H56A 120.0 . . ?
C66 C61 C62 120.0(2) . . ?
C66 C61 N6 120.2(2) . . ?
C62 C61 N6 119.7(2) . . ?
C61 C62 C63 119.9(2) . . ?
C61 C62 H62A 120.1 . . ?
C63 C62 H62A 120.1 . . ?
C64 C63 C62 120.1(3) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C63 C64 C65 120.4(2) . . ?
C63 C64 H64A 119.8 . . ?
C65 C64 H64A 119.8 . . ?
C64 C65 C66 119.9(3) . . ?
C64 C65 H65A 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C61 C66 C65 119.7(2) . . ?
C61 C66 H66A 120.2 . . ?
C65 C66 H66A 120.2 . . ?
C72 C71 C76 119.2(2) . . ?
C72 C71 N7 117.1(2) . . ?
C76 C71 N7 123.7(2) . . ?
C73 C72 C71 120.8(2) . . ?
C73 C72 H72A 119.6 . . ?
C71 C72 H72A 119.6 . . ?
C72 C73 C74 120.5(2) . . ?
C72 C73 H73A 119.8 . . ?
C74 C73 H73A 119.8 . . ?
C75 C74 C73 118.7(2) . . ?
C75 C74 H74A 120.6 . . ?
C73 C74 H74A 120.6 . . ?
C74 C75 C76 121.3(2) . . ?
C74 C75 H75A 119.3 . . ?
C76 C75 H75A 119.3 . . ?
C75 C76 C71 119.5(2) . . ?
C75 C76 H76A 120.3 . . ?
C71 C76 H76A 120.3 . . ?
C86 C81 C82 119.8(2) . . ?
C86 C81 N8 120.2(2) . . ?
C82 C81 N8 119.9(2) . . ?
C81 C82 C83 119.7(3) . . ?
C81 C82 H82A 120.1 . . ?
C83 C82 H82A 120.1 . . ?
C84 C83 C82 120.2(3) . . ?
C84 C83 H83A 119.9 . . ?
C82 C83 H83A 119.9 . . ?
C83 C84 C85 120.2(2) . . ?
C83 C84 H84A 119.9 . . ?
C85 C84 H84A 119.9 . . ?
C84 C85 C86 120.2(3) . . ?
C84 C85 H85A 119.9 . . ?
C86 C85 H85A 119.9 . . ?
C81 C86 C85 119.8(3) . . ?
C81 C86 H86A 120.1 . . ?
C85 C86 H86A 120.1 . . ?
C96 C91 C92 119.1(2) . . ?
C96 C91 N9 122.6(2) . . ?
C92 C91 N9 118.2(2) . . ?
C93 C92 C91 120.6(2) . . ?
C93 C92 H92A 119.7 . . ?
C91 C92 H92A 119.7 . . ?
C94 C93 C92 120.2(3) . . ?
C94 C93 H93A 119.9 . . ?
C92 C93 H93A 119.9 . . ?
C93 C94 C95 119.6(2) . . ?
C93 C94 H94A 120.2 . . ?
C95 C94 H94A 120.2 . . ?
C94 C95 C96 121.0(3) . . ?
C94 C95 H95A 119.5 . . ?
C96 C95 H95A 119.5 . . ?
C95 C96 C91 119.5(2) . . ?
C95 C96 H96A 120.2 . . ?
C91 C96 H96A 120.2 . . ?
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 N6 2.037(2) . ?
Ru1 N2 2.0835(19) . ?
Ru1 O1 2.0909(17) . ?
Ru1 N8 2.0916(19) . ?
Ru1 N10 2.1267(19) . ?
Ru1 Ru2 2.2921(4) . ?
N1 C1 1.373(3) . ?
N1 C11 1.428(3) . ?
N1 H1A 0.8800 . ?
C1 N2 1.324(3) . ?
C1 N3 1.349(3) . ?
O1 C4 1.263(3) . ?
Ru2 N5 2.0368(19) . ?
Ru2 N9 2.0535(19) . ?
Ru2 N3 2.0546(19) . ?
Ru2 O2 2.0640(17) . ?
N2 C21 1.431(3) . ?
C2 N6 1.332(3) . ?
C2 N5 1.351(3) . ?
C2 N4 1.383(3) . ?
O2 C4 1.276(3) . ?
N3 C31 1.420(3) . ?
C3 N8 1.329(3) . ?
C3 N9 1.345(3) . ?
C3 N7 1.387(3) . ?
N4 C41 1.409(3) . ?
N4 H4A 0.8800 . ?
C4 C5 1.505(3) . ?
N5 C51 1.429(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C61 1.437(3) . ?
N7 C71 1.414(3) . ?
N7 H7A 0.8800 . ?
N8 C81 1.440(3) . ?
N9 C91 1.415(3) . ?
N10 N11 1.190(3) . ?
N11 N12 1.168(3) . ?
C11 C16 1.387(4) . ?
C11 C12 1.388(3) . ?
C12 C13 1.388(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C26 1.386(3) . ?
C21 C22 1.398(4) . ?
C22 C23 1.391(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.393(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.392(3) . ?
C31 C32 1.399(3) . ?
C32 C33 1.389(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.391(4) . ?
C41 C42 1.396(3) . ?
C42 C43 1.385(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.392(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C52 1.391(3) . ?
C51 C56 1.400(3) . ?
C52 C53 1.394(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.383(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.381(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.391(3) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C66 1.388(3) . ?
C61 C62 1.389(3) . ?
C62 C63 1.392(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.378(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.381(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.398(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C71 C72 1.387(3) . ?
C71 C76 1.394(3) . ?
C72 C73 1.381(4) . ?
C72 H72A 0.9500 . ?
C73 C74 1.391(4) . ?
C73 H73A 0.9500 . ?
C74 C75 1.383(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.391(4) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C81 C86 1.385(4) . ?
C81 C82 1.395(4) . ?
C82 C83 1.396(4) . ?
C82 H82A 0.9500 . ?
C83 C84 1.376(5) . ?
C83 H83A 0.9500 . ?
C84 C85 1.379(4) . ?
C84 H84A 0.9500 . ?
C85 C86 1.396(4) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C91 C96 1.397(3) . ?
C91 C92 1.398(3) . ?
C92 C93 1.382(4) . ?
C92 H92A 0.9500 . ?
C93 C94 1.381(4) . ?
C93 H93A 0.9500 . ?
C94 C95 1.386(4) . ?
C94 H94A 0.9500 . ?
C95 C96 1.386(4) . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
O3 H1W 0.852(10) . ?
