# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21a_a
_database_code_depnum_ccdc_archive 'CCDC 1507132'
_audit_update_record             
;
2016-09-28 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         'C56 H52 N10 O6 Ru2, 2(C2 H3 N), 2(O)'
_chemical_formula_sum            'C60 H58 N12 O8 Ru2'
_chemical_formula_weight         1277.34
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.7785(7)
_cell_length_b                   23.8622(11)
_cell_length_c                   23.4218(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.611(6)
_cell_angle_gamma                90
_cell_volume                     5921.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_cell_measurement_reflns_used    7130
_cell_measurement_theta_min      3.3570
_cell_measurement_theta_max      26.7670
_cell_oxdiff_length_a            10.7816(8)
_cell_oxdiff_length_b            23.8450(10)
_cell_oxdiff_length_c            23.4257(10)
_cell_oxdiff_angle_alpha         89.942(4)
_cell_oxdiff_angle_beta          100.526(5)
_cell_oxdiff_angle_gamma         90.056(5)
_cell_oxdiff_volume              5921.1(6)
_cell_oxdiff_measurement_reflns_used 7130
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.4328
_exptl_crystal_description       block
_exptl_crystal_F_000             2607.0924
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of CH3CN and water by slow evaporation'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39673
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.20
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9978
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                7864
_reflns_number_total             10441
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.4115
_refine_diff_density_min         -0.9480
_refine_diff_density_rms         0.1747
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             6.3608
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    100
_refine_ls_number_parameters     747
_refine_ls_number_reflns         10441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.0130
_refine_ls_shift/su_max          0.0488
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²+4.5614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29),
  C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51),
  C53(H53), C54(H54), C59(H59)
4.b Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C31(H31a,H31b,H31c), C37(H37a,H37b,H37c), C43(H43a,H43b,
 H43c), C49(H49a,H49b,H49c), C55(H55a,H55b,H55c), C57(H57a,H57b,H57c), C60(H60a,
 H60b,H60c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Ru1 Ru 0.21170(4) 0.511496(17) 0.720829(19) 0.03100(16) Uani 1.000000 . U
Ru2 Ru 0.40546(4) 0.760504(17) 0.617194(19) 0.03022(16) Uani 1.000000 . U
O1 O 0.0474(4) 0.45942(16) 0.71127(18) 0.0439(10) Uani 1.000000 . U
O2 O -0.0137(5) 0.37245(19) 0.6819(2) 0.0663(14) Uani 1.000000 . U
O3 O 0.5812(4) 0.49698(17) 0.6927(2) 0.0527(11) Uani 1.000000 . U
O4 O 0.3692(4) 0.77291(17) 0.79206(17) 0.0479(10) Uani 1.000000 . U
O5 O 0.3769(4) 0.81388(16) 0.54275(17) 0.0416(9) Uani 1.000000 . U
O6 O 0.3190(5) 0.90193(19) 0.5180(2) 0.0677(14) Uani 1.000000 . U
N1 N 0.2762(4) 0.44284(17) 0.69159(18) 0.0311(10) Uani 1.000000 . U
N2 N 0.4009(4) 0.53372(17) 0.72015(19) 0.0319(10) Uani 1.000000 . U
N3 N 0.4146(4) 0.73688(17) 0.70521(19) 0.0349(11) Uani 1.000000 . U
N4 N 0.3472(4) 0.82841(16) 0.65013(19) 0.0305(10) Uani 1.000000 . U
N5 N 0.1568(4) 0.53871(18) 0.6338(2) 0.0363(10) Uani 1.000000 . U
N6 N 0.1280(4) 0.58333(18) 0.7524(2) 0.0363(11) Uani 1.000000 . U
N7 N 0.2586(5) 0.48597(18) 0.8083(2) 0.0394(11) Uani 1.000000 . U
N8 N 0.5915(4) 0.78925(17) 0.63263(19) 0.0341(10) Uani 1.000000 . U
N9 N 0.4696(4) 0.68895(17) 0.57687(19) 0.0324(10) Uani 1.000000 . U
N10 N 0.2165(4) 0.73488(18) 0.5934(2) 0.0396(11) Uani 1.000000 . U
C1 C 0.0653(6) 0.4102(3) 0.6912(3) 0.0444(15) Uani 1.000000 . U
C2 C 0.1967(6) 0.3993(2) 0.6785(2) 0.0420(14) Uani 1.000000 . U
C3 C 0.2390(7) 0.3506(2) 0.6551(3) 0.0508(16) Uani 1.000000 . U
H3 H 0.1841(7) 0.3208(2) 0.6445(3) 0.061(2) Uiso 1.000000 R .
C4 C 0.3625(7) 0.3471(2) 0.6478(3) 0.0532(17) Uani 1.000000 . U
H4 H 0.3919(7) 0.3144(2) 0.6332(3) 0.064(2) Uiso 1.000000 R .
C5 C 0.4433(6) 0.3922(2) 0.6623(3) 0.0465(15) Uani 1.000000 . U
H5 H 0.5270(6) 0.3903(2) 0.6576(3) 0.0557(18) Uiso 1.000000 R .
C6 C 0.3957(5) 0.4401(2) 0.6838(2) 0.0365(13) Uani 1.000000 . U
C7 C 0.4701(5) 0.4936(2) 0.7001(2) 0.0373(13) Uani 1.000000 . U
C8 C 0.4630(5) 0.5852(2) 0.7381(2) 0.0301(11) Uani 1.000000 . U
C9 C 0.5713(5) 0.5862(2) 0.7811(2) 0.0409(14) Uani 1.000000 . U
H9 H 0.6070(5) 0.5530(2) 0.7972(2) 0.0490(17) Uiso 1.000000 R .
C10 C 0.6251(6) 0.6376(3) 0.7995(3) 0.0509(16) Uani 1.000000 . U
H10 H 0.6983(6) 0.6383(3) 0.8275(3) 0.0610(19) Uiso 1.000000 R .
C11 C 0.5724(5) 0.6872(2) 0.7771(3) 0.0405(14) Uani 1.000000 . U
H11 H 0.6077(5) 0.7211(2) 0.7914(3) 0.0485(16) Uiso 1.000000 R .
C12 C 0.4662(5) 0.6868(2) 0.7330(2) 0.0307(12) Uani 1.000000 . U
C13 C 0.3748(5) 0.7766(2) 0.7394(2) 0.0337(12) Uani 1.000000 . U
C14 C 0.3336(5) 0.8298(2) 0.7060(2) 0.0359(13) Uani 1.000000 . U
C15 C 0.2869(5) 0.8777(2) 0.7288(3) 0.0442(15) Uani 1.000000 . U
H15 H 0.2762(5) 0.8788(2) 0.7673(3) 0.0530(18) Uiso 1.000000 R .
C16 C 0.2566(6) 0.9241(2) 0.6926(3) 0.0520(17) Uani 1.000000 . U
H16 H 0.2261(6) 0.9567(2) 0.7070(3) 0.062(2) Uiso 1.000000 R .
C17 C 0.2722(6) 0.9216(2) 0.6351(3) 0.0480(16) Uani 1.000000 . U
H17 H 0.2526(6) 0.9524(2) 0.6108(3) 0.0575(19) Uiso 1.000000 R .
C18 C 0.3173(5) 0.8727(2) 0.6143(3) 0.0397(14) Uani 1.000000 . U
C19 C 0.3389(6) 0.8637(3) 0.5534(3) 0.0452(15) Uani 1.000000 . U
C20 C 0.3727(6) 0.4724(3) 0.8351(3) 0.0458(15) Uani 1.000000 . U
H20 H 0.4361(6) 0.4707(3) 0.8130(3) 0.0550(18) Uiso 1.000000 R .
C21 C 0.4052(7) 0.4604(3) 0.8933(3) 0.0555(17) Uani 1.000000 . U
H21 H 0.4883(7) 0.4516(3) 0.9094(3) 0.067(2) Uiso 1.000000 R .
C22 C 0.3146(7) 0.4616(3) 0.9276(3) 0.0587(18) Uani 1.000000 . U
C23 C 0.1934(7) 0.4748(3) 0.8998(3) 0.0601(18) Uani 1.000000 . U
H23 H 0.1282(7) 0.4758(3) 0.9208(3) 0.072(2) Uiso 1.000000 R .
C24 C 0.1688(6) 0.4864(3) 0.8416(3) 0.0502(16) Uani 1.000000 . U
H24 H 0.0864(6) 0.4950(3) 0.8241(3) 0.0602(19) Uiso 1.000000 R .
C25 C 0.3444(9) 0.4505(4) 0.9927(3) 0.085(3) Uani 1.000000 . U
H25a H 0.355(6) 0.4855(4) 1.0132(3) 0.127(4) Uiso 1.000000 GR .
H25b H 0.276(3) 0.430(2) 1.0039(6) 0.127(4) Uiso 1.000000 GR .
H25c H 0.421(3) 0.429(2) 1.0019(5) 0.127(4) Uiso 1.000000 GR .
C26 C 0.0356(6) 0.5379(3) 0.6087(3) 0.0477(15) Uani 1.000000 . U
H26 H -0.0235(6) 0.5254(3) 0.6301(3) 0.0572(18) Uiso 1.000000 R .
C27 C -0.0062(7) 0.5551(3) 0.5512(3) 0.0622(19) Uani 1.000000 . U
H27 H -0.0920(7) 0.5541(3) 0.5355(3) 0.075(2) Uiso 1.000000 R .
C28 C 0.0770(8) 0.5735(3) 0.5179(3) 0.0584(18) Uani 1.000000 . U
C29 C 0.2015(7) 0.5729(3) 0.5442(3) 0.0527(16) Uani 1.000000 . U
H29 H 0.2624(7) 0.5847(3) 0.5234(3) 0.063(2) Uiso 1.000000 R .
C30 C 0.2384(6) 0.5553(2) 0.6003(3) 0.0443(14) Uani 1.000000 . U
H30 H 0.3241(6) 0.5547(2) 0.6160(3) 0.0532(17) Uiso 1.000000 R .
C31 C 0.0327(9) 0.5928(4) 0.4570(3) 0.087(3) Uani 1.000000 . U
H31a H 0.050(6) 0.6321(7) 0.4543(7) 0.131(4) Uiso 1.000000 GR .
H31b H 0.076(4) 0.5724(19) 0.4314(5) 0.131(4) Uiso 1.000000 GR .
H31c H -0.0564(14) 0.586(2) 0.4461(10) 0.131(4) Uiso 1.000000 GR .
C32 C 0.1902(6) 0.6218(3) 0.7874(3) 0.0504(16) Uani 1.000000 . U
H32 H 0.2770(6) 0.6177(3) 0.7989(3) 0.0605(19) Uiso 1.000000 R .
C33 C 0.1337(8) 0.6669(3) 0.8074(4) 0.071(2) Uani 1.000000 . U
H33 H 0.1826(8) 0.6931(3) 0.8310(4) 0.086(3) Uiso 1.000000 R .
C34 C 0.0060(8) 0.6743(3) 0.7932(4) 0.069(2) Uani 1.000000 . U
C35 C -0.0614(7) 0.6337(3) 0.7577(4) 0.070(2) Uani 1.000000 . U
H35 H -0.1487(7) 0.6362(3) 0.7470(4) 0.084(3) Uiso 1.000000 R .
C36 C 0.0025(6) 0.5900(3) 0.7389(3) 0.0572(18) Uani 1.000000 . U
H36 H -0.0440(6) 0.5632(3) 0.7153(3) 0.069(2) Uiso 1.000000 R .
C37 C -0.0584(9) 0.7244(4) 0.8160(5) 0.117(4) Uani 1.000000 . U
H37a H -0.039(7) 0.725(2) 0.8577(5) 0.176(6) Uiso 1.000000 GR .
H37b H -0.028(6) 0.7584(4) 0.802(3) 0.176(6) Uiso 1.000000 GR .
H37c H -0.1481(12) 0.722(2) 0.803(3) 0.176(6) Uiso 1.000000 GR .
C38 C 0.6497(6) 0.7969(3) 0.5871(3) 0.0500(16) Uani 1.000000 . U
H38 H 0.6047(6) 0.7898(3) 0.5499(3) 0.0600(19) Uiso 1.000000 R .
C39 C 0.7724(6) 0.8146(3) 0.5931(3) 0.0560(17) Uani 1.000000 . U
H39 H 0.8086(6) 0.8186(3) 0.5602(3) 0.067(2) Uiso 1.000000 R .
C40 C 0.8420(6) 0.8264(3) 0.6460(3) 0.0502(16) Uani 1.000000 . U
C41 C 0.7814(6) 0.8204(3) 0.6927(3) 0.0577(18) Uani 1.000000 . U
H41 H 0.8240(6) 0.8290(3) 0.7299(3) 0.069(2) Uiso 1.000000 R .
C42 C 0.6594(6) 0.8018(3) 0.6848(3) 0.0520(16) Uani 1.000000 . U
H42 H 0.6218(6) 0.7978(3) 0.7172(3) 0.062(2) Uiso 1.000000 R .
C43 C 0.9776(7) 0.8460(3) 0.6558(4) 0.081(3) Uani 1.000000 . U
H43a H 0.9833(11) 0.8829(11) 0.672(2) 0.121(4) Uiso 1.000000 GR .
H43b H 1.0291(11) 0.8207(15) 0.682(2) 0.121(4) Uiso 1.000000 GR .
H43c H 1.0066(19) 0.847(2) 0.6195(5) 0.121(4) Uiso 1.000000 GR .
C44 C 0.4369(6) 0.6817(3) 0.5187(3) 0.0487(15) Uani 1.000000 . U
H44 H 0.3830(6) 0.7079(3) 0.4977(3) 0.0584(19) Uiso 1.000000 R .
C45 C 0.4785(6) 0.6381(3) 0.4887(3) 0.0519(16) Uani 1.000000 . U
H45 H 0.4527(6) 0.6357(3) 0.4486(3) 0.062(2) Uiso 1.000000 R .
C46 C 0.5576(6) 0.5983(2) 0.5175(3) 0.0483(16) Uani 1.000000 . U
C47 C 0.5890(6) 0.6043(2) 0.5774(3) 0.0487(16) Uani 1.000000 . U
H47 H 0.6388(6) 0.5773(2) 0.5994(3) 0.0584(19) Uiso 1.000000 R .
C48 C 0.5468(5) 0.6497(2) 0.6043(3) 0.0403(14) Uani 1.000000 . U
H48 H 0.5737(5) 0.6534(2) 0.6442(3) 0.0483(16) Uiso 1.000000 R .
C49 C 0.6100(7) 0.5515(3) 0.4841(3) 0.064(2) Uani 1.000000 . U
H49a H 0.675(3) 0.5663(5) 0.4655(18) 0.096(3) Uiso 1.000000 GR .
H49b H 0.644(4) 0.5224(10) 0.5106(5) 0.096(3) Uiso 1.000000 GR .
H49c H 0.5434(12) 0.5365(15) 0.4553(15) 0.096(3) Uiso 1.000000 GR .
C50 C 0.1477(6) 0.7125(2) 0.6294(3) 0.0457(15) Uani 1.000000 . U
H50 H 0.1853(6) 0.7076(2) 0.6681(3) 0.0548(18) Uiso 1.000000 R .
C51 C 0.0234(6) 0.6960(3) 0.6122(3) 0.0578(18) Uani 1.000000 . U
H51 H -0.0195(6) 0.6799(3) 0.6390(3) 0.069(2) Uiso 1.000000 R .
C52 C -0.0375(6) 0.7031(3) 0.5553(4) 0.0603(19) Uani 1.000000 . U
C53 C 0.0316(7) 0.7266(3) 0.5186(4) 0.064(2) Uani 1.000000 . U
H53 H -0.0050(7) 0.7325(3) 0.4799(4) 0.077(2) Uiso 1.000000 R .
C54 C 0.1552(6) 0.7418(3) 0.5383(3) 0.0519(16) Uani 1.000000 . U
H54 H 0.1993(6) 0.7579(3) 0.5118(3) 0.062(2) Uiso 1.000000 R .
C55 C -0.1719(7) 0.6842(4) 0.5339(4) 0.090(3) Uani 1.000000 . U
H55a H -0.1717(7) 0.6466(11) 0.519(3) 0.135(5) Uiso 1.000000 GR .
H55b H -0.2176(19) 0.685(3) 0.5654(8) 0.135(5) Uiso 1.000000 GR .
H55c H -0.212(2) 0.7087(18) 0.503(2) 0.135(5) Uiso 1.000000 GR .
C59 C 0.4119(5) 0.6353(2) 0.7148(2) 0.0298(11) Uani 1.000000 . U
H59 H 0.3394(5) 0.6346(2) 0.6863(2) 0.0358(14) Uiso 1.000000 R .
N11 N 0.7036(11) 0.7076(5) 0.9384(4) 0.119(3) Uani 1.000000 . U
C57 C 0.4706(12) 0.6823(5) 0.9097(4) 0.117(4) Uani 1.000000 . U
H57a H 0.4270(19) 0.7115(17) 0.886(3) 0.176(6) Uiso 1.000000 GR .
H57b H 0.4627(12) 0.6478(19) 0.888(3) 0.176(6) Uiso 1.000000 GR .
H57c H 0.434(2) 0.678(4) 0.9440(4) 0.176(6) Uiso 1.000000 GR .
C58 C 0.6043(12) 0.6970(4) 0.9264(4) 0.085(3) Uani 1.000000 . U
C60 C -0.0230(14) 1.1147(7) 0.5404(7) 0.195(7) Uani 1.000000 . U
O12 O 0.2408(6) 0.8117(4) 0.8760(3) 0.125(3) Uani 1.000000 . U
O13 O 0.7577(9) 0.4700(4) 0.6302(4) 0.181(5) Uani 1.000000 . U
N14 N 0.1198(14) 1.0489(6) 0.6090(8) 0.199(7) Uani 1.000000 . U
C63 C 0.0523(13) 1.0761(6) 0.5770(9) 0.151(6) Uani 1.000000 . U
H60a H -0.067(11) 1.0956(14) 0.507(3) 0.292(11) Uiso 1.000000 GR .
H60b H -0.083(10) 1.132(5) 0.561(2) 0.292(11) Uiso 1.000000 GR .
H60c H 0.030(2) 1.143(4) 0.529(5) 0.292(11) Uiso 1.000000 GR .


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 O1 2.141(4) . ?
Ru1 N1 1.952(4) . ?
Ru1 N2 2.110(4) . ?
Ru1 N5 2.118(5) . ?
Ru1 N6 2.132(4) . ?
Ru1 N7 2.108(5) . ?
Ru2 O5 2.135(4) . ?
Ru2 N3 2.122(4) . ?
Ru2 N4 1.948(4) . ?
Ru2 N8 2.087(4) . ?
Ru2 N9 2.127(4) . ?
Ru2 N10 2.101(5) . ?
O1 C1 1.292(7) . ?
O2 C1 1.232(7) . ?
O3 C7 1.244(7) . ?
O4 C13 1.250(7) . ?
O5 C19 1.296(7) . ?
O6 C19 1.225(7) . ?
N1 C2 1.346(7) . ?
N1 C6 1.336(7) . ?
N2 C7 1.350(7) . ?
N2 C8 1.425(7) . ?
N3 C12 1.425(7) . ?
N3 C13 1.360(7) . ?
N4 C14 1.345(7) . ?
N4 C18 1.351(7) . ?
N5 C26 1.329(7) . ?
N5 C30 1.341(7) . ?
N6 C32 1.327(8) . ?
N6 C36 1.340(8) . ?
N7 C20 1.315(7) . ?
N7 C24 1.349(7) . ?
N8 C38 1.345(7) . ?
N8 C42 1.337(7) . ?
N9 C44 1.353(7) . ?
N9 C48 1.337(7) . ?
N10 C50 1.333(7) . ?
N10 C54 1.347(8) . ?
C1 C2 1.522(9) . ?
C2 C3 1.397(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(8) . ?
C6 C7 1.518(8) . ?
C8 C9 1.393(7) . ?
C8 C59 1.387(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(7) . ?
C12 C59 1.392(7) . ?
C13 C14 1.513(8) . ?
C14 C15 1.395(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(8) . ?
C18 C19 1.503(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(9) . ?
C22 C23 1.384(10) . ?
C22 C25 1.521(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(9) . ?
C24 H24 0.9300 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.401(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(10) . ?
C28 C29 1.370(10) . ?
C28 C31 1.491(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(8) . ?
C30 H30 0.9300 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.362(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(11) . ?
C34 C35 1.391(11) . ?
C34 C37 1.528(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.366(9) . ?
C36 H36 0.9300 . ?
C37 H37a 0.9600 . ?
C37 H37b 0.9600 . ?
C37 H37c 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.371(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.354(9) . ?
C40 C41 1.381(9) . ?
C40 C43 1.511(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.367(9) . ?
C42 H42 0.9300 . ?
C43 H43a 0.9600 . ?
C43 H43b 0.9600 . ?
C43 H43c 0.9600 . ?
C44 H44 0.9300 . ?
C44 C45 1.376(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(9) . ?
C46 C47 1.389(9) . ?
C46 C49 1.530(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.372(8) . ?
C48 H48 0.9300 . ?
C49 H49a 0.9600 . ?
C49 H49b 0.9600 . ?
C49 H49c 0.9600 . ?
C50 H50 0.9300 . ?
C50 C51 1.383(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.382(10) . ?
C52 C53 1.357(10) . ?
C52 C55 1.513(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(9) . ?
C54 H54 0.9300 . ?
C55 H55a 0.9600 . ?
C55 H55b 0.9600 . ?
C55 H55c 0.9600 . ?
C59 H59 0.9300 . ?
N11 C58 1.085(13) . ?
C57 H57a 0.9600 . ?
C57 H57b 0.9600 . ?
C57 H57c 0.9600 . ?
C57 C58 1.465(15) . ?
C60 C63 1.410(18) . ?
C60 H60a 0.9600 . ?
C60 H60b 0.9600 . ?
C60 H60c 0.9600 . ?
N14 C63 1.145(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
N1 Ru1 O1 79.48(16) . . ?
N2 Ru1 O1 157.98(16) . . ?
N2 Ru1 N1 78.53(17) . . ?
N5 Ru1 O1 89.89(16) . . ?
N5 Ru1 N1 88.51(17) . . ?
N5 Ru1 N2 90.85(17) . . ?
N6 Ru1 O1 96.21(16) . . ?
N6 Ru1 N1 175.70(17) . . ?
N6 Ru1 N2 105.77(17) . . ?
N6 Ru1 N5 91.49(17) . . ?
N7 Ru1 O1 88.82(17) . . ?
N7 Ru1 N1 93.51(17) . . ?
N7 Ru1 N2 91.20(17) . . ?
N7 Ru1 N5 177.36(17) . . ?
N7 Ru1 N6 86.36(17) . . ?
N3 Ru2 O5 157.78(16) . . ?
N4 Ru2 O5 79.56(17) . . ?
N4 Ru2 N3 78.29(17) . . ?
N8 Ru2 O5 86.27(16) . . ?
N8 Ru2 N3 92.73(17) . . ?
N8 Ru2 N4 91.59(16) . . ?
N9 Ru2 O5 97.23(16) . . ?
N9 Ru2 N3 104.91(16) . . ?
N9 Ru2 N4 176.76(17) . . ?
N9 Ru2 N8 87.73(16) . . ?
N10 Ru2 O5 88.28(17) . . ?
N10 Ru2 N3 92.87(19) . . ?
N10 Ru2 N4 88.84(17) . . ?
N10 Ru2 N8 174.35(18) . . ?
N10 Ru2 N9 91.53(17) . . ?
C1 O1 Ru1 112.9(4) . . ?
C19 O5 Ru2 113.1(4) . . ?
C2 N1 Ru1 118.3(4) . . ?
C6 N1 Ru1 120.2(4) . . ?
C6 N1 C2 121.4(5) . . ?
C7 N2 Ru1 114.9(4) . . ?
C8 N2 Ru1 128.1(3) . . ?
C8 N2 C7 117.0(4) . . ?
C12 N3 Ru2 127.7(3) . . ?
C13 N3 Ru2 115.0(4) . . ?
C13 N3 C12 117.1(4) . . ?
C14 N4 Ru2 120.5(3) . . ?
C18 N4 Ru2 117.5(4) . . ?
C18 N4 C14 121.9(5) . . ?
C26 N5 Ru1 119.9(4) . . ?
C30 N5 Ru1 123.8(4) . . ?
C30 N5 C26 116.3(5) . . ?
C32 N6 Ru1 124.9(4) . . ?
C36 N6 Ru1 119.1(4) . . ?
C36 N6 C32 115.8(5) . . ?
C20 N7 Ru1 124.8(4) . . ?
C24 N7 Ru1 119.3(4) . . ?
C24 N7 C20 115.7(5) . . ?
C38 N8 Ru2 118.7(4) . . ?
C42 N8 Ru2 125.4(4) . . ?
C42 N8 C38 115.9(5) . . ?
C44 N9 Ru2 120.2(4) . . ?
C48 N9 Ru2 125.0(4) . . ?
C48 N9 C44 114.7(5) . . ?
C50 N10 Ru2 125.0(4) . . ?
C54 N10 Ru2 119.9(4) . . ?
C54 N10 C50 115.0(5) . . ?
O2 C1 O1 125.7(6) . . ?
C2 C1 O1 115.7(5) . . ?
C2 C1 O2 118.6(6) . . ?
C1 C2 N1 113.5(5) . . ?
C3 C2 N1 119.4(6) . . ?
C3 C2 C1 127.0(5) . . ?
H3 C3 C2 120.2(4) . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.2(4) . . ?
H4 C4 C3 120.0(4) . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 120.0(4) . . ?
H5 C5 C4 120.9(4) . . ?
C6 C5 C4 118.2(6) . . ?
C6 C5 H5 120.9(4) . . ?
C5 C6 N1 121.3(5) . . ?
C7 C6 N1 113.8(5) . . ?
C7 C6 C5 124.9(5) . . ?
N2 C7 O3 127.6(5) . . ?
C6 C7 O3 119.8(5) . . ?
C6 C7 N2 112.5(5) . . ?
C9 C8 N2 121.0(5) . . ?
C59 C8 N2 119.8(5) . . ?
C59 C8 C9 119.2(5) . . ?
H9 C9 C8 120.5(3) . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.5(3) . . ?
H10 C10 C9 119.3(3) . . ?
C11 C10 C9 121.5(6) . . ?
C11 C10 H10 119.3(3) . . ?
H11 C11 C10 120.0(3) . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0(3) . . ?
C11 C12 N3 122.0(5) . . ?
C59 C12 N3 119.6(5) . . ?
C59 C12 C11 118.4(5) . . ?
N3 C13 O4 127.6(5) . . ?
C14 C13 O4 120.4(5) . . ?
C14 C13 N3 112.1(5) . . ?
C13 C14 N4 114.1(5) . . ?
C15 C14 N4 120.3(5) . . ?
C15 C14 C13 125.7(5) . . ?
H15 C15 C14 120.7(4) . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 H15 120.7(4) . . ?
H16 C16 C15 120.1(4) . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16 120.1(3) . . ?
H17 C17 C16 120.3(3) . . ?
C18 C17 C16 119.5(6) . . ?
C18 C17 H17 120.3(4) . . ?
C17 C18 N4 119.9(6) . . ?
C19 C18 N4 114.6(5) . . ?
C19 C18 C17 125.5(5) . . ?
O6 C19 O5 125.1(6) . . ?
C18 C19 O5 115.1(5) . . ?
C18 C19 O6 119.8(6) . . ?
H20 C20 N7 117.6(3) . . ?
C21 C20 N7 124.7(6) . . ?
C21 C20 H20 117.6(4) . . ?
H21 C21 C20 120.1(4) . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.1(4) . . ?
C23 C22 C21 116.0(6) . . ?
C25 C22 C21 122.7(7) . . ?
C25 C22 C23 121.2(7) . . ?
H23 C23 C22 119.7(4) . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23 119.7(4) . . ?
C23 C24 N7 123.1(6) . . ?
H24 C24 N7 118.5(4) . . ?
H24 C24 C23 118.5(4) . . ?
H25a C25 C22 109.5 . . ?
H25b C25 C22 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C22 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H26 C26 N5 118.8(3) . . ?
C27 C26 N5 122.4(6) . . ?
C27 C26 H26 118.8(4) . . ?
H27 C27 C26 119.5(4) . . ?
C28 C27 C26 121.0(7) . . ?
C28 C27 H27 119.5(4) . . ?
C29 C28 C27 115.5(6) . . ?
C31 C28 C27 121.2(8) . . ?
C31 C28 C29 123.3(7) . . ?
H29 C29 C28 119.2(4) . . ?
C30 C29 C28 121.6(6) . . ?
C30 C29 H29 119.2(4) . . ?
C29 C30 N5 123.2(6) . . ?
H30 C30 N5 118.4(3) . . ?
H30 C30 C29 118.4(4) . . ?
H31a C31 C28 109.5 . . ?
H31b C31 C28 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C28 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32 C32 N6 118.2(3) . . ?
C33 C32 N6 123.5(6) . . ?
C33 C32 H32 118.2(5) . . ?
H33 C33 C32 119.6(5) . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33 119.6(4) . . ?
C35 C34 C33 116.6(6) . . ?
C37 C34 C33 121.1(8) . . ?
C37 C34 C35 122.3(8) . . ?
H35 C35 C34 120.5(4) . . ?
C36 C35 C34 119.0(7) . . ?
C36 C35 H35 120.5(5) . . ?
C35 C36 N6 124.2(7) . . ?
H36 C36 N6 117.9(4) . . ?
H36 C36 C35 117.9(5) . . ?
H37a C37 C34 109.5 . . ?
H37b C37 C34 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C34 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38 C38 N8 118.6(3) . . ?
C39 C38 N8 122.8(6) . . ?
C39 C38 H38 118.6(4) . . ?
H39 C39 C38 119.3(4) . . ?
C40 C39 C38 121.3(7) . . ?
C40 C39 H39 119.3(4) . . ?
C41 C40 C39 116.1(6) . . ?
C43 C40 C39 124.1(7) . . ?
C43 C40 C41 119.8(7) . . ?
H41 C41 C40 119.7(4) . . ?
C42 C41 C40 120.6(6) . . ?
C42 C41 H41 119.7(4) . . ?
C41 C42 N8 123.2(6) . . ?
H42 C42 N8 118.4(3) . . ?
H42 C42 C41 118.4(4) . . ?
H43a C43 C40 109.5 . . ?
H43b C43 C40 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C40 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H44 C44 N9 117.9(3) . . ?
C45 C44 N9 124.2(6) . . ?
C45 C44 H44 117.9(4) . . ?
H45 C45 C44 119.9(4) . . ?
C46 C45 C44 120.3(6) . . ?
C46 C45 H45 119.9(4) . . ?
C47 C46 C45 116.2(6) . . ?
C49 C46 C45 120.7(6) . . ?
C49 C46 C47 123.1(6) . . ?
H47 C47 C46 119.9(4) . . ?
C48 C47 C46 120.3(6) . . ?
C48 C47 H47 119.9(4) . . ?
C47 C48 N9 124.3(6) . . ?
H48 C48 N9 117.9(3) . . ?
H48 C48 C47 117.9(4) . . ?
H49a C49 C46 109.5 . . ?
H49b C49 C46 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C46 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H50 C50 N10 118.3(4) . . ?
C51 C50 N10 123.5(6) . . ?
C51 C50 H50 118.3(4) . . ?
H51 C51 C50 119.7(4) . . ?
C52 C51 C50 120.5(6) . . ?
C52 C51 H51 119.7(4) . . ?
C53 C52 C51 116.3(6) . . ?
C55 C52 C51 122.6(7) . . ?
C55 C52 C53 121.1(8) . . ?
H53 C53 C52 119.8(4) . . ?
C54 C53 C52 120.5(7) . . ?
C54 C53 H53 119.8(5) . . ?
C53 C54 N10 124.2(7) . . ?
H54 C54 N10 117.9(3) . . ?
H54 C54 C53 117.9(5) . . ?
H55a C55 C52 109.5 . . ?
H55b C55 C52 109.5 . . ?
H55b C55 H55a 109.5 . . ?
H55c C55 C52 109.5 . . ?
H55c C55 H55a 109.5 . . ?
H55c C55 H55b 109.5 . . ?
C12 C59 C8 121.8(5) . . ?
H59 C59 C8 119.1(3) . . ?
H59 C59 C12 119.1(3) . . ?
H57b C57 H57a 109.5 . . ?
H57c C57 H57a 109.5 . . ?
H57c C57 H57b 109.5 . . ?
C58 C57 H57a 109.5 . . ?
C58 C57 H57b 109.5 . . ?
C58 C57 H57c 109.5 . . ?
C57 C58 N11 179.3(12) . . ?
H60a C60 C63 109.5 . . ?
H60b C60 C63 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C63 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
N14 C63 C60 174(2) . . ?

# start Validation Reply Form
_vrf_PLAT306_p21a_a              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O12 Check 
RESPONSE: The water molecules are potentially disorder, which can not be refined stable when hydrogen atoms were added.
;
_vrf_PLAT430_p21a_a              
;
PROBLEM: Short Inter D...A Contact  O3     ..  O13     ..       2.68 Ang.  
RESPONSE: The water molecules are potentially disorder, there should be strong hydrogen bond between O3 and O13.
;
# end Validation Reply Form

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre with two-component glue'
_olex2_submission_special_instructions 'No special instructions were received'
