#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:40:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179072 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303418.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_4303418
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)Cl,CH2Cl2
_chemical_formula_sum            'C60 H53 Cl3 N9 O2 Ru2'
_chemical_formula_weight         1240.60
_chemical_name_common            Ru2(TPG)3(OAc)Cl,CH2Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-08-13 # Formatted by publCIF
;
_cell_angle_alpha                117.755(3)
_cell_angle_beta                 102.374(3)
_cell_angle_gamma                92.495(3)
_cell_formula_units_Z            2
_cell_length_a                   10.909(2)
_cell_length_b                   16.533(3)
_cell_length_c                   17.406(3)
_cell_measurement_reflns_used    9180
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.06
_cell_volume                     2676.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    '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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28302
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10791
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²+6.3512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                7971
_reflns_number_total             10791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901419w_si_001_2.cif
_cod_data_source_block           1.CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2675.9(9)
_cod_database_code               4303418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.07243(4) 1.13491(3) 0.76412(3) 0.00907(12) Uani 1 1 d . . .
Ru2 Ru -0.13998(4) 1.12928(3) 0.75959(3) 0.00868(12) Uani 1 1 d . . .
N5 N 0.1107(4) 1.1814(3) 0.8999(3) 0.0098(9) Uani 1 1 d . . .
N6 N -0.1011(4) 1.1367(3) 0.8825(3) 0.0109(9) Uani 1 1 d . . .
N4 N 0.0461(4) 1.1984(3) 1.0264(3) 0.0125(9) Uani 1 1 d . . .
H4A H 0.1125 1.1792 1.0475 0.015 Uiso 1 1 calc R . .
N8 N 0.0468(4) 0.9955(3) 0.7353(3) 0.0122(9) Uani 1 1 d . . .
N9 N -0.1695(4) 0.9888(3) 0.6923(3) 0.0110(9) Uani 1 1 d . . .
N7 N -0.0875(4) 0.8503(3) 0.6600(3) 0.0158(10) Uani 1 1 d . . .
H7A H -0.0272 0.8224 0.6369 0.019 Uiso 1 1 calc R . .
N2 N 0.0743(4) 1.2701(3) 0.7818(3) 0.0111(9) Uani 1 1 d . . .
N3 N -0.1202(4) 1.2699(3) 0.8134(3) 0.0105(9) Uani 1 1 d . . .
N1 N -0.0338(4) 1.3966(3) 0.8017(3) 0.0132(9) Uani 1 1 d . . .
H1A H 0.0326 1.4412 0.8332 0.016 Uiso 1 1 calc R . .
O1 O 0.0177(3) 1.0926(2) 0.6274(2) 0.0130(8) Uani 1 1 d . . .
O2 O -0.1796(3) 1.1220(2) 0.6356(2) 0.0121(7) Uani 1 1 d . . .
C1 C -0.0939(5) 1.1006(3) 0.5930(3) 0.0132(11) Uani 1 1 d . . .
C3 C 0.0182(5) 1.1729(3) 0.9355(3) 0.0102(10) Uani 1 1 d . . .
C4 C -0.0702(5) 0.9448(4) 0.6960(3) 0.0122(11) Uani 1 1 d . . .
C2 C -0.0255(5) 1.3125(4) 0.7992(3) 0.0111(10) Uani 1 1 d . . .
C5 C -0.1270(5) 1.0841(4) 0.4988(4) 0.0184(12) Uani 1 1 d . . .
H5A H -0.2152 1.0926 0.4821 0.028 Uiso 1 1 calc R . .
H5B H -0.1176 1.0207 0.4581 0.028 Uiso 1 1 calc R . .
H5C H -0.0700 1.1281 0.4941 0.028 Uiso 1 1 calc R . .
C31 C -0.2059(5) 1.3201(4) 0.8609(4) 0.0125(11) Uani 1 1 d . . .
C32 C -0.1649(5) 1.4057(4) 0.9393(4) 0.0168(12) Uani 1 1 d . . .
H32A H -0.0788 1.4349 0.9589 0.020 Uiso 1 1 calc R . .
C33 C -0.2494(5) 1.4477(4) 0.9884(4) 0.0191(12) Uani 1 1 d . . .
H33A H -0.2216 1.5069 1.0406 0.023 Uiso 1 1 calc R . .
C34 C -0.3742(6) 1.4050(4) 0.9626(4) 0.0231(13) Uani 1 1 d . . .
H34A H -0.4312 1.4339 0.9975 0.028 Uiso 1 1 calc R . .
C35 C -0.4150(5) 1.3201(4) 0.8860(4) 0.0202(13) Uani 1 1 d . . .
H35A H -0.5001 1.2898 0.8687 0.024 Uiso 1 1 calc R . .
C36 C -0.3329(5) 1.2784(4) 0.8338(4) 0.0146(11) Uani 1 1 d . . .
H36A H -0.3631 1.2213 0.7794 0.018 Uiso 1 1 calc R . .
C51 C 0.2315(5) 1.2364(4) 0.9617(3) 0.0111(10) Uani 1 1 d . . .
C52 C 0.2412(5) 1.3312(4) 1.0126(4) 0.0157(11) Uani 1 1 d . . .
H52A H 0.1705 1.3606 1.0040 0.019 Uiso 1 1 calc R . .
C53 C 0.3547(5) 1.3840(4) 1.0767(4) 0.0199(12) Uani 1 1 d . . .
H53A H 0.3617 1.4493 1.1116 0.024 Uiso 1 1 calc R . .
C54 C 0.4571(5) 1.3409(4) 1.0891(4) 0.0212(13) Uani 1 1 d . . .
H54A H 0.5336 1.3765 1.1340 0.025 Uiso 1 1 calc R . .
C55 C 0.4490(5) 1.2462(4) 1.0369(4) 0.0190(12) Uani 1 1 d . . .
H55A H 0.5205 1.2172 1.0443 0.023 Uiso 1 1 calc R . .
C56 C 0.3340(5) 1.1929(4) 0.9724(4) 0.0154(11) Uani 1 1 d . . .
H56A H 0.3270 1.1277 0.9367 0.019 Uiso 1 1 calc R . .
C61 C -0.1879(5) 1.0870(4) 0.9025(3) 0.0122(11) Uani 1 1 d . . .
C62 C -0.3162(5) 1.0952(4) 0.8863(3) 0.0141(11) Uani 1 1 d . . .
H62A H -0.3440 1.1380 0.8669 0.017 Uiso 1 1 calc R . .
C63 C -0.4044(5) 1.0414(4) 0.8983(4) 0.0170(12) Uani 1 1 d . . .
H63A H -0.4920 1.0463 0.8850 0.020 Uiso 1 1 calc R . .
C64 C -0.3652(5) 0.9808(4) 0.9293(4) 0.0198(12) Uani 1 1 d . . .
H64A H -0.4250 0.9448 0.9383 0.024 Uiso 1 1 calc R . .
C65 C -0.2368(5) 0.9736(4) 0.9469(4) 0.0202(12) Uani 1 1 d . . .
H65A H -0.2092 0.9322 0.9682 0.024 Uiso 1 1 calc R . .
C66 C -0.1476(5) 1.0261(4) 0.9340(3) 0.0135(11) Uani 1 1 d . . .
H66A H -0.0602 1.0205 0.9465 0.016 Uiso 1 1 calc R . .
C41 C -0.0217(5) 1.2522(4) 1.0887(3) 0.0121(8) Uani 1 1 d . . .
C42 C -0.1245(5) 1.2910(3) 1.0656(4) 0.0121(8) Uani 1 1 d . . .
H42A H -0.1555 1.2792 1.0053 0.014 Uiso 1 1 calc R . .
C43 C -0.1814(5) 1.3480(4) 1.1325(4) 0.0208(13) Uani 1 1 d . . .
H43A H -0.2515 1.3747 1.1173 0.025 Uiso 1 1 calc R . .
C44 C -0.1372(5) 1.3656(4) 1.2197(4) 0.0231(13) Uani 1 1 d . . .
H44A H -0.1768 1.4043 1.2641 0.028 Uiso 1 1 calc R . .
C45 C -0.0350(5) 1.3272(4) 1.2432(4) 0.0193(12) Uani 1 1 d . . .
H45A H -0.0042 1.3398 1.3037 0.023 Uiso 1 1 calc R . .
C46 C 0.0225(5) 1.2697(4) 1.1772(4) 0.0172(12) Uani 1 1 d . . .
H46A H 0.0918 1.2426 1.1928 0.021 Uiso 1 1 calc R . .
C81 C 0.1463(5) 0.9491(4) 0.7569(3) 0.0125(11) Uani 1 1 d . . .
C82 C 0.1474(5) 0.9234(4) 0.8226(4) 0.0163(11) Uani 1 1 d . . .
H82A H 0.0855 0.9403 0.8559 0.020 Uiso 1 1 calc R . .
C83 C 0.2383(5) 0.8733(4) 0.8400(4) 0.0182(12) Uani 1 1 d . . .
H83A H 0.2373 0.8553 0.8843 0.022 Uiso 1 1 calc R . .
C84 C 0.3303(5) 0.8498(4) 0.7929(4) 0.0191(12) Uani 1 1 d . . .
H84A H 0.3916 0.8148 0.8042 0.023 Uiso 1 1 calc R . .
C85 C 0.3321(5) 0.8776(4) 0.7294(4) 0.0191(12) Uani 1 1 d . . .
H85A H 0.3957 0.8625 0.6975 0.023 Uiso 1 1 calc R . .
C86 C 0.2414(5) 0.9276(4) 0.7118(4) 0.0155(11) Uani 1 1 d . . .
H86A H 0.2443 0.9473 0.6688 0.019 Uiso 1 1 calc R . .
C91 C -0.2825(5) 0.9457(4) 0.6194(4) 0.0147(11) Uani 1 1 d . . .
C92 C -0.3991(5) 0.9684(4) 0.6384(4) 0.0172(12) Uani 1 1 d . . .
H92A H -0.4021 1.0049 0.6990 0.021 Uiso 1 1 calc R . .
C93 C -0.5097(5) 0.9378(4) 0.5691(4) 0.0242(14) Uani 1 1 d . . .
H93A H -0.5880 0.9546 0.5821 0.029 Uiso 1 1 calc R . .
C94 C -0.5060(5) 0.8827(4) 0.4810(4) 0.0285(15) Uani 1 1 d . . .
H94A H -0.5821 0.8610 0.4337 0.034 Uiso 1 1 calc R . .
C95 C -0.3911(6) 0.8589(4) 0.4611(4) 0.0261(14) Uani 1 1 d . . .
H95A H -0.3889 0.8210 0.4005 0.031 Uiso 1 1 calc R . .
C96 C -0.2802(5) 0.8908(4) 0.5305(4) 0.0195(12) Uani 1 1 d . . .
H96A H -0.2018 0.8750 0.5171 0.023 Uiso 1 1 calc R . .
C71 C -0.1918(5) 0.7923(4) 0.6556(4) 0.0156(11) Uani 1 1 d . . .
C72 C -0.2718(5) 0.8268(4) 0.7120(4) 0.0213(13) Uani 1 1 d . . .
H72A H -0.2576 0.8909 0.7546 0.026 Uiso 1 1 calc R . .
C73 C -0.3721(6) 0.7679(5) 0.7061(5) 0.0346(17) Uani 1 1 d . . .
H73A H -0.4265 0.7919 0.7446 0.042 Uiso 1 1 calc R . .
C74 C -0.3934(6) 0.6745(5) 0.6445(5) 0.0405(19) Uani 1 1 d . . .
H74A H -0.4633 0.6343 0.6393 0.049 Uiso 1 1 calc R . .
C75 C -0.3119(7) 0.6403(5) 0.5906(5) 0.0383(18) Uani 1 1 d . . .
H75A H -0.3247 0.5758 0.5493 0.046 Uiso 1 1 calc R . .
C76 C -0.2108(6) 0.6989(4) 0.5956(4) 0.0265(14) Uani 1 1 d . . .
H76A H -0.1554 0.6745 0.5579 0.032 Uiso 1 1 calc R . .
C21 C 0.1596(5) 1.3092(4) 0.7501(4) 0.0148(11) Uani 1 1 d . . .
C22 C 0.2807(5) 1.3546(4) 0.8045(4) 0.0178(12) Uani 1 1 d . . .
H22A H 0.3084 1.3579 0.8616 0.021 Uiso 1 1 calc R . .
C23 C 0.3627(5) 1.3957(4) 0.7754(5) 0.0263(14) Uani 1 1 d . . .
H23A H 0.4456 1.4270 0.8129 0.032 Uiso 1 1 calc R . .
C24 C 0.3226(6) 1.3905(5) 0.6929(5) 0.0324(16) Uani 1 1 d . . .
H24A H 0.3774 1.4188 0.6733 0.039 Uiso 1 1 calc R . .
C25 C 0.2021(7) 1.3441(5) 0.6378(5) 0.0360(17) Uani 1 1 d . . .
H25A H 0.1749 1.3399 0.5802 0.043 Uiso 1 1 calc R . .
C26 C 0.1211(6) 1.3036(4) 0.6669(4) 0.0271(14) Uani 1 1 d . . .
H26A H 0.0386 1.2719 0.6290 0.033 Uiso 1 1 calc R . .
C11 C -0.1447(5) 1.4153(4) 0.7556(4) 0.0138(11) Uani 1 1 d . . .
C12 C -0.2424(5) 1.3448(4) 0.6886(4) 0.0206(13) Uani 1 1 d . . .
H12A H -0.2380 1.2820 0.6731 0.025 Uiso 1 1 calc R . .
C13 C -0.3463(6) 1.3673(4) 0.6447(4) 0.0249(14) Uani 1 1 d . . .
H13A H -0.4139 1.3195 0.6000 0.030 Uiso 1 1 calc R . .
C14 C -0.3525(5) 1.4580(4) 0.6652(4) 0.0224(13) Uani 1 1 d . . .
H14A H -0.4235 1.4727 0.6347 0.027 Uiso 1 1 calc R . .
C15 C -0.2540(5) 1.5275(4) 0.7308(4) 0.0192(12) Uani 1 1 d . . .
H15A H -0.2570 1.5901 0.7446 0.023 Uiso 1 1 calc R . .
C16 C -0.1515(5) 1.5063(4) 0.7763(4) 0.0177(12) Uani 1 1 d . . .
H16A H -0.0854 1.5546 0.8220 0.021 Uiso 1 1 calc R . .
Cl1 Cl 0.29305(11) 1.13854(9) 0.75661(9) 0.0169(3) Uani 1 1 d . . .
C1S C -0.2658(18) 1.350(2) 1.4719(18) 0.052(8) Uani 0.269(8) 1 d PDU A 1
H1SA H -0.2638 1.3992 1.5330 0.062 Uiso 0.269(8) 1 calc PR A 1
H1SB H -0.3409 1.3013 1.4501 0.062 Uiso 0.269(8) 1 calc PR A 1
Cl2 Cl -0.2699(8) 1.3960(8) 1.3954(6) 0.051(3) Uani 0.269(8) 1 d PD A 1
Cl1S Cl -0.1205(2) 1.30051(15) 1.47259(15) 0.0551(5) Uani 0.269(8) 1 d PD A 1
C1SA C -0.1163(13) 1.4207(4) 1.5442(6) 0.075(4) Uani 0.278(14) 1 d PD B 2
H1SC H -0.2026 1.4332 1.5502 0.090 Uiso 0.278(14) 1 calc PR B 2
H1SD H -0.0595 1.4412 1.6048 0.090 Uiso 0.278(14) 1 calc PR B 2
Cl2A Cl -0.0588(18) 1.4792(5) 1.4940(8) 0.075(5) Uani 0.278(14) 1 d PD . 2
Cl1A Cl -0.1205(2) 1.30051(15) 1.47259(15) 0.0551(5) Uani 0.278(14) 1 d PD B 2
C1SB C -0.1163(13) 1.4207(4) 1.5442(6) 0.075(4) Uani 0.452(17) 1 d PD C 3
H1SE H -0.0291 1.4521 1.5822 0.090 Uiso 0.452(17) 1 calc PR C 3
H1SF H -0.1745 1.4309 1.5832 0.090 Uiso 0.452(17) 1 calc PR C 3
Cl2B Cl -0.1715(15) 1.4612(6) 1.4608(6) 0.103(7) Uani 0.452(17) 1 d PD C 3
Cl1B Cl -0.1205(2) 1.30051(15) 1.47259(15) 0.0551(5) Uani 0.452(17) 1 d PD C 3
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'
Cl Cl 0.1484 0.1585 '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'
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 Ru1 O1 174.64(15) . . ?
N5 Ru1 N2 92.62(16) . . ?
O1 Ru1 N2 85.02(15) . . ?
N5 Ru1 N8 91.56(16) . . ?
O1 Ru1 N8 90.30(15) . . ?
N2 Ru1 N8 172.62(16) . . ?
N5 Ru1 Ru2 88.01(12) . . ?
O1 Ru1 Ru2 87.10(10) . . ?
N2 Ru1 Ru2 87.71(11) . . ?
N8 Ru1 Ru2 86.36(11) . . ?
N5 Ru1 Cl1 96.49(12) . . ?
O1 Ru1 Cl1 88.38(10) . . ?
N2 Ru1 Cl1 91.35(12) . . ?
N8 Ru1 Cl1 94.23(12) . . ?
Ru2 Ru1 Cl1 175.44(4) . . ?
N9 Ru2 N6 93.43(17) . . ?
N9 Ru2 N3 173.31(16) . . ?
N6 Ru2 N3 93.05(16) . . ?
N9 Ru2 O2 86.66(15) . . ?
N6 Ru2 O2 179.83(17) . . ?
N3 Ru2 O2 86.87(15) . . ?
N9 Ru2 Ru1 91.18(12) . . ?
N6 Ru2 Ru1 90.23(12) . . ?
N3 Ru2 Ru1 90.49(11) . . ?
O2 Ru2 Ru1 89.91(10) . . ?
C3 N5 C51 117.2(4) . . ?
C3 N5 Ru1 120.0(3) . . ?
C51 N5 Ru1 122.1(3) . . ?
C3 N6 C61 120.9(4) . . ?
C3 N6 Ru2 117.2(3) . . ?
C61 N6 Ru2 120.4(3) . . ?
C3 N4 C41 126.7(4) . . ?
C3 N4 H4A 116.7 . . ?
C41 N4 H4A 116.7 . . ?
C4 N8 C81 115.7(4) . . ?
C4 N8 Ru1 119.3(3) . . ?
C81 N8 Ru1 125.0(3) . . ?
C4 N9 C91 121.5(4) . . ?
C4 N9 Ru2 119.0(3) . . ?
C91 N9 Ru2 115.4(3) . . ?
C4 N7 C71 127.4(5) . . ?
C4 N7 H7A 116.3 . . ?
C71 N7 H7A 116.3 . . ?
C2 N2 C21 115.3(4) . . ?
C2 N2 Ru1 119.8(3) . . ?
C21 N2 Ru1 122.3(3) . . ?
C2 N3 C31 121.6(4) . . ?
C2 N3 Ru2 117.6(3) . . ?
C31 N3 Ru2 120.7(3) . . ?
C2 N1 C11 123.5(4) . . ?
C2 N1 H1A 118.3 . . ?
C11 N1 H1A 118.3 . . ?
C1 O1 Ru1 118.8(3) . . ?
C1 O2 Ru2 117.4(3) . . ?
O2 C1 O1 123.1(5) . . ?
O2 C1 C5 117.9(5) . . ?
O1 C1 C5 119.1(5) . . ?
N5 C3 N6 119.5(5) . . ?
N5 C3 N4 119.9(4) . . ?
N6 C3 N4 120.6(4) . . ?
N9 C4 N8 118.2(5) . . ?
N9 C4 N7 120.9(4) . . ?
N8 C4 N7 120.9(5) . . ?
N2 C2 N3 118.0(5) . . ?
N2 C2 N1 121.5(4) . . ?
N3 C2 N1 120.5(4) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C32 C31 C36 118.8(5) . . ?
C32 C31 N3 122.0(5) . . ?
C36 C31 N3 118.8(5) . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.9(6) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C35 C34 C33 119.4(5) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 120.2(5) . . ?
C35 C36 H36A 119.9 . . ?
C31 C36 H36A 119.9 . . ?
C52 C51 C56 120.7(5) . . ?
C52 C51 N5 119.7(5) . . ?
C56 C51 N5 119.6(5) . . ?
C51 C52 C53 120.0(5) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C54 C53 C52 119.8(5) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54A 119.7 . . ?
C53 C54 H54A 119.7 . . ?
C54 C55 C56 119.7(5) . . ?
C54 C55 H55A 120.2 . . ?
C56 C55 H55A 120.2 . . ?
C51 C56 C55 119.3(5) . . ?
C51 C56 H56A 120.3 . . ?
C55 C56 H56A 120.3 . . ?
C62 C61 C66 119.1(5) . . ?
C62 C61 N6 119.8(5) . . ?
C66 C61 N6 121.0(5) . . ?
C61 C62 C63 120.7(5) . . ?
C61 C62 H62A 119.6 . . ?
C63 C62 H62A 119.6 . . ?
C64 C63 C62 120.5(5) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C63 C64 C65 118.9(5) . . ?
C63 C64 H64A 120.5 . . ?
C65 C64 H64A 120.5 . . ?
C64 C65 C66 121.2(5) . . ?
C64 C65 H65A 119.4 . . ?
C66 C65 H65A 119.4 . . ?
C65 C66 C61 119.6(5) . . ?
C65 C66 H66A 120.2 . . ?
C61 C66 H66A 120.2 . . ?
C46 C41 C42 119.9(5) . . ?
C46 C41 N4 117.4(5) . . ?
C42 C41 N4 122.6(5) . . ?
C41 C42 C43 119.0(5) . . ?
C41 C42 H42A 120.5 . . ?
C43 C42 H42A 120.5 . . ?
C44 C43 C42 120.9(5) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C43 C44 C45 120.4(5) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 C46 119.5(5) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
C41 C46 C45 120.2(5) . . ?
C41 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
C82 C81 C86 118.8(5) . . ?
C82 C81 N8 120.1(5) . . ?
C86 C81 N8 121.0(5) . . ?
C81 C82 C83 120.6(5) . . ?
C81 C82 H82A 119.7 . . ?
C83 C82 H82A 119.7 . . ?
C84 C83 C82 120.2(5) . . ?
C84 C83 H83A 119.9 . . ?
C82 C83 H83A 119.9 . . ?
C83 C84 C85 119.4(5) . . ?
C83 C84 H84A 120.3 . . ?
C85 C84 H84A 120.3 . . ?
C84 C85 C86 120.5(5) . . ?
C84 C85 H85A 119.8 . . ?
C86 C85 H85A 119.8 . . ?
C85 C86 C81 120.3(5) . . ?
C85 C86 H86A 119.8 . . ?
C81 C86 H86A 119.8 . . ?
C96 C91 C92 119.1(5) . . ?
C96 C91 N9 122.9(5) . . ?
C92 C91 N9 117.7(5) . . ?
C93 C92 C91 120.3(6) . . ?
C93 C92 H92A 119.8 . . ?
C91 C92 H92A 119.8 . . ?
C94 C93 C92 119.9(6) . . ?
C94 C93 H93A 120.1 . . ?
C92 C93 H93A 120.1 . . ?
C93 C94 C95 120.5(5) . . ?
C93 C94 H94A 119.8 . . ?
C95 C94 H94A 119.8 . . ?
C96 C95 C94 119.5(6) . . ?
C96 C95 H95A 120.2 . . ?
C94 C95 H95A 120.2 . . ?
C91 C96 C95 120.8(6) . . ?
C91 C96 H96A 119.6 . . ?
C95 C96 H96A 119.6 . . ?
C76 C71 C72 119.6(5) . . ?
C76 C71 N7 118.4(5) . . ?
C72 C71 N7 121.9(5) . . ?
C73 C72 C71 120.2(6) . . ?
C73 C72 H72A 119.9 . . ?
C71 C72 H72A 119.9 . . ?
C74 C73 C72 120.3(7) . . ?
C74 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
C75 C74 C73 119.2(6) . . ?
C75 C74 H74A 120.4 . . ?
C73 C74 H74A 120.4 . . ?
C74 C75 C76 121.0(6) . . ?
C74 C75 H75A 119.5 . . ?
C76 C75 H75A 119.5 . . ?
C71 C76 C75 119.6(6) . . ?
C71 C76 H76A 120.2 . . ?
C75 C76 H76A 120.2 . . ?
C26 C21 C22 119.3(5) . . ?
C26 C21 N2 120.7(5) . . ?
C22 C21 N2 120.0(5) . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C21 C26 C25 120.6(6) . . ?
C21 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C16 C11 C12 119.6(5) . . ?
C16 C11 N1 118.2(5) . . ?
C12 C11 N1 122.1(5) . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C14 C13 C12 120.8(5) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C11 120.4(5) . . ?
C15 C16 H16A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
Cl1S C1S Cl2 104.4(7) . . ?
Cl1S C1S H1SA 110.9 . . ?
Cl2 C1S H1SA 110.9 . . ?
Cl1S C1S H1SB 110.9 . . ?
Cl2 C1S H1SB 110.9 . . ?
H1SA C1S H1SB 108.9 . . ?
Cl2A C1SA H1SC 110.4 . . ?
Cl2A C1SA H1SD 110.4 . . ?
H1SC C1SA H1SD 108.6 . . ?
Cl2A Cl2A C1SA 132.9(19) 2_588 . ?
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 N5 2.051(4) . ?
Ru1 O1 2.078(3) . ?
Ru1 N2 2.107(4) . ?
Ru1 N8 2.109(4) . ?
Ru1 Ru2 2.2979(7) . ?
Ru1 Cl1 2.4377(14) . ?
Ru2 N9 2.027(4) . ?
Ru2 N6 2.034(4) . ?
Ru2 N3 2.043(4) . ?
Ru2 O2 2.052(3) . ?
N5 C3 1.327(6) . ?
N5 C51 1.448(6) . ?
N6 C3 1.345(6) . ?
N6 C61 1.425(6) . ?
N4 C3 1.391(6) . ?
N4 C41 1.420(7) . ?
N4 H4A 0.8800 . ?
N8 C4 1.342(6) . ?
N8 C81 1.440(6) . ?
N9 C4 1.337(6) . ?
N9 C91 1.431(6) . ?
N7 C4 1.371(7) . ?
N7 C71 1.421(6) . ?
N7 H7A 0.8800 . ?
N2 C2 1.334(6) . ?
N2 C21 1.444(6) . ?
N3 C2 1.353(6) . ?
N3 C31 1.416(6) . ?
N1 C2 1.380(7) . ?
N1 C11 1.432(6) . ?
N1 H1A 0.8800 . ?
O1 C1 1.278(6) . ?
O2 C1 1.278(6) . ?
C1 C5 1.488(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C31 C32 1.396(8) . ?
C31 C36 1.397(7) . ?
C32 C33 1.380(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C51 C52 1.381(7) . ?
C51 C56 1.382(7) . ?
C52 C53 1.395(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.383(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.383(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.411(7) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C62 1.394(7) . ?
C61 C66 1.399(7) . ?
C62 C63 1.394(7) . ?
C62 H62A 0.9500 . ?
C63 C64 1.385(8) . ?
C63 H63A 0.9500 . ?
C64 C65 1.391(8) . ?
C64 H64A 0.9500 . ?
C65 C66 1.397(7) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C41 C46 1.393(7) . ?
C41 C42 1.394(7) . ?
C42 C43 1.403(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.371(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.385(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.401(8) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C81 C82 1.389(7) . ?
C81 C86 1.394(7) . ?
C82 C83 1.393(8) . ?
C82 H82A 0.9500 . ?
C83 C84 1.385(8) . ?
C83 H83A 0.9500 . ?
C84 C85 1.386(8) . ?
C84 H84A 0.9500 . ?
C85 C86 1.390(7) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C91 C96 1.387(8) . ?
C91 C92 1.405(8) . ?
C92 C93 1.386(8) . ?
C92 H92A 0.9500 . ?
C93 C94 1.382(9) . ?
C93 H93A 0.9500 . ?
C94 C95 1.395(9) . ?
C94 H94A 0.9500 . ?
C95 C96 1.388(8) . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
C71 C76 1.376(8) . ?
C71 C72 1.392(8) . ?
C72 C73 1.386(8) . ?
C72 H72A 0.9500 . ?
C73 C74 1.381(10) . ?
C73 H73A 0.9500 . ?
C74 C75 1.377(11) . ?
C74 H74A 0.9500 . ?
C75 C76 1.396(9) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C21 C26 1.376(8) . ?
C21 C22 1.386(7) . ?
C22 C23 1.408(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.370(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(8) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C11 C16 1.384(7) . ?
C11 C12 1.396(8) . ?
C12 C13 1.393(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.387(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(8) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C1S Cl1S 1.812(10) . ?
C1S Cl2 1.815(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1SA Cl2A 1.749(8) . ?
C1SA H1SC 0.9900 . ?
C1SA H1SD 0.9900 . ?
Cl2A Cl2A 1.35(3) 2_588 ?
