# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global
_audit_creation_date             'Tue Oct 12 22:00:17 2004'
_audit_creation_method           'by teXsan'
_audit_update_record             ?

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Susumu Kitagawa'
'Shuhei Furukawa'
'Masaaki Ohba'

_publ_contact_author_name        'ProfD Susumu Kitagawa'
_publ_contact_author_address     
;
Department of Synthetic Chemistry and Biological Chemistry
Kyoto University
Graduate School of Engineering
Kyoto
Nishikyo-ku
615-8510
JAPAN
;

_publ_contact_author_email       ' kitagawa@sbchem.kyoto-u.ac.jp'
_publ_contact_author_fax         ' +81-75-383-2732 '
_publ_contact_author_phone       ' +81-75-383-2733 '

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Rational Synthesis of Two-Dimensional Honeycomb
Structure Based on Paramagnetic Paddlewheel Diruthenium Complex
;

_publ_section_references         
;
ENTER OTHER REFERENCES
Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan.
Single Crystal Structure Analysis Software. Version 1.11.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
;

#------------------------------------------------------------------------------
data_str833_c
_database_code_depnum_ccdc_archive 'CCDC 254230'
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C46 H33 Cl2 N3 O12 Ru3 '
_chemical_formula_moiety         ?
_chemical_formula_weight         1193.90
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1         '
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   13.993(4)
_cell_length_b                   14.312(5)
_cell_length_c                   14.497(3)
_cell_angle_alpha                69.87(5)
_cell_angle_beta                 71.17(4)
_cell_angle_gamma                73.15(5)
_cell_volume                     2527.4(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    201
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    243.2
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   REQABA
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_T_max  0.811
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.71
_diffrn_reflns_number            23029
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_theta_max         27.49
_diffrn_measured_fraction_theta_max 0.9415
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.9415
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             10908
_reflns_number_gt                9810
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.2160
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         10908
_refine_ls_number_parameters     580
_refine_ls_goodness_of_fit_ref   1.404
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.12800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0002
_refine_diff_density_max         4.00
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru(1) Ru 0.04520(2) 0.04051(2) 0.42348(2) 0.02303(10) Uani 1.00 d . . .
Ru(2) Ru 0.04280(3) 0.42599(2) 0.04256(2) 0.0261(1) Uani 1.00 d . . .
Ru(3) Ru 0.42362(2) 0.04529(3) 0.03395(3) 0.0268(1) Uani 1.00 d . . .
Cl(1) Cl 0.3715(5) 0.1760(5) 0.2844(5) 0.186(2) Uiso 1.00 d . . .
Cl(2) Cl 0.2157(6) 0.3465(6) 0.2916(6) 0.213(2) Uiso 1.00 d . . .
O(1) O 0.1227(2) -0.0978(2) 0.3977(2) 0.0323(7) Uani 1.00 d . . .
O(2) O -0.0686(2) 0.0454(3) 0.3587(2) 0.0324(8) Uani 1.00 d . . .
O(3) O -0.0340(3) 0.1780(2) 0.4505(2) 0.0326(8) Uani 1.00 d . . .
O(4) O 0.1581(2) 0.0345(3) 0.4902(2) 0.0329(8) Uani 1.00 d . . .
O(5) O 0.1803(2) 0.4713(3) -0.0368(3) 0.0357(8) Uani 1.00 d . . .
O(6) O 0.0633(3) 0.3647(2) -0.0733(3) 0.0357(8) Uani 1.00 d . . .
O(7) O -0.0960(3) 0.3814(3) 0.1197(3) 0.0362(8) Uani 1.00 d . . .
O(8) O 0.0223(3) 0.4896(3) 0.1579(2) 0.0365(8) Uani 1.00 d . . .
O(9) O 0.3509(2) -0.0614(3) 0.0337(3) 0.0392(9) Uani 1.00 d . . .
O(10) O 0.4376(3) -0.0463(3) 0.1765(2) 0.0385(8) Uani 1.00 d . . .
O(11) O 0.4988(3) 0.1505(3) 0.0326(3) 0.0406(9) Uani 1.00 d . . .
O(12) O 0.4117(3) 0.1367(3) -0.1085(3) 0.0375(8) Uani 1.00 d . . .
N(1) N 0.1307(3) 0.1263(3) 0.2633(3) 0.0261(8) Uani 1.00 d . . .
N(2) N 0.1296(3) 0.2694(3) 0.1232(3) 0.0275(8) Uani 1.00 d . . .
N(3) N 0.2664(3) 0.1293(3) 0.1153(3) 0.0266(8) Uani 1.00 d . . .
C(1) C 0.2193(3) 0.0836(3) 0.2105(3) 0.0288(10) Uani 1.00 d . . .
C(2) C 0.0873(3) 0.2187(3) 0.2164(3) 0.0273(9) Uani 1.00 d . . .
C(3) C 0.2186(3) 0.2216(3) 0.0749(3) 0.0294(10) Uani 1.00 d . . .
C(4) C 0.1016(3) -0.1778(3) 0.4657(3) 0.029(1) Uani 1.00 d . . .
C(5) C 0.1613(4) -0.2771(4) 0.4493(4) 0.035(1) Uani 1.00 d . . .
C(6) C 0.2219(5) -0.2814(5) 0.3519(5) 0.054(2) Uani 1.00 d . . .
C(7) C 0.2766(7) -0.3742(6) 0.3358(6) 0.076(2) Uani 1.00 d . . .
C(8) C 0.2726(6) -0.4632(6) 0.4158(7) 0.074(2) Uani 1.00 d . . .
C(9) C 0.2132(6) -0.4583(5) 0.5119(6) 0.061(2) Uani 1.00 d . . .
C(10) C 0.1578(4) -0.3664(4) 0.5284(5) 0.047(1) Uani 1.00 d . . .
C(11) C -0.1460(3) 0.0069(3) 0.4162(3) 0.030(1) Uani 1.00 d . . .
C(12) C -0.2250(4) 0.0107(4) 0.3659(4) 0.038(1) Uani 1.00 d . . .
C(13) C -0.2089(5) 0.0393(5) 0.2627(5) 0.052(2) Uani 1.00 d . . .
C(14) C -0.2806(7) 0.0385(7) 0.2167(6) 0.069(2) Uani 1.00 d . . .
C(15) C -0.3752(6) 0.0094(6) 0.2785(6) 0.068(2) Uani 1.00 d . . .
C(16) C -0.3903(6) -0.0180(7) 0.3781(8) 0.076(3) Uani 1.00 d . . .
C(17) C -0.3187(4) -0.0181(5) 0.4262(5) 0.052(2) Uani 1.00 d . . .
C(18) C 0.1791(4) 0.5560(4) -0.1027(3) 0.033(1) Uani 1.00 d . . .
C(19) C 0.2782(4) 0.5849(4) -0.1652(4) 0.037(1) Uani 1.00 d . . .
C(20) C 0.2816(5) 0.6838(5) -0.2184(5) 0.052(2) Uani 1.00 d . . .
C(21) C 0.3780(6) 0.7115(7) -0.2730(6) 0.074(2) Uani 1.00 d . . .
C(22) C 0.4666(6) 0.6350(7) -0.2747(6) 0.073(2) Uani 1.00 d . . .
C(23) C 0.4611(5) 0.5388(7) -0.2241(7) 0.076(2) Uani 1.00 d . . .
C(24) C 0.3685(5) 0.5107(5) -0.1661(5) 0.057(2) Uani 1.00 d . . .
C(25) C 0.0297(4) 0.4202(4) -0.1504(4) 0.033(1) Uani 1.00 d . . .
C(26) C 0.0528(4) 0.3772(4) -0.2359(4) 0.039(1) Uani 1.00 d . . .
C(27) C -0.0040(5) 0.4181(5) -0.3078(4) 0.050(2) Uani 1.00 d . . .
C(28) C 0.0131(7) 0.3759(7) -0.3848(6) 0.069(2) Uani 1.00 d . . .
C(29) C 0.0927(9) 0.2899(7) -0.3924(6) 0.088(3) Uani 1.00 d . . .
C(30) C 0.1547(8) 0.2495(6) -0.3233(7) 0.084(3) Uani 1.00 d . . .
C(31) C 0.1332(6) 0.2936(5) -0.2456(5) 0.059(2) Uani 1.00 d . . .
C(32) C 0.4048(4) -0.1390(4) 0.0077(4) 0.034(1) Uani 1.00 d . . .
C(33) C 0.3549(4) -0.2249(4) 0.0258(4) 0.043(1) Uani 1.00 d . . .
C(34) C 0.2493(5) -0.2123(5) 0.0601(7) 0.066(2) Uani 1.00 d . . .
C(35) C 0.2016(6) -0.2945(7) 0.0791(7) 0.078(3) Uani 1.00 d . . .
C(36) C 0.2586(7) -0.3857(7) 0.0709(6) 0.075(3) Uani 1.00 d . . .
C(37) C 0.3618(8) -0.3974(6) 0.0398(7) 0.075(3) Uani 1.00 d . . .
C(38) C 0.4127(6) -0.3190(5) 0.0171(6) 0.061(2) Uani 1.00 d . . .
C(39) C 0.5110(3) -0.1216(4) 0.1835(4) 0.034(1) Uani 1.00 d . . .
C(40) C 0.5057(4) -0.1985(4) 0.2834(4) 0.043(1) Uani 1.00 d . . .
C(41) C 0.4283(6) -0.1842(6) 0.3672(5) 0.067(2) Uani 1.00 d . . .
C(42) C 0.4202(8) -0.2604(9) 0.4574(6) 0.094(3) Uani 1.00 d . . .
C(43) C 0.490(1) -0.3477(8) 0.4667(7) 0.103(4) Uani 1.00 d . . .
C(44) C 0.5680(9) -0.3687(8) 0.3814(8) 0.098(3) Uani 1.00 d . . .
C(45) C 0.5786(6) -0.2938(5) 0.2870(6) 0.068(2) Uani 1.00 d . . .
C(46) C 0.2731(10) 0.2384(10) 0.3646(10) 0.106(3) Uiso 1.00 d . . .
H(1) H 0.0226 0.2501 0.2513 0.0327 Uiso 1.00 calc . . .
H(2) H 0.2493 0.2560 0.0075 0.0352 Uiso 1.00 calc . . .
H(3) H 0.2512 0.0169 0.2419 0.0346 Uiso 1.00 calc . . .
H(4) H 0.2252 -0.2210 0.2975 0.0651 Uiso 1.00 calc . . .
H(5) H 0.3173 -0.3774 0.2700 0.0916 Uiso 1.00 calc . . .
H(6) H 0.3104 -0.5267 0.4044 0.0884 Uiso 1.00 calc . . .
H(7) H 0.2107 -0.5186 0.5666 0.0732 Uiso 1.00 calc . . .
H(8) H 0.1168 -0.3637 0.5943 0.0559 Uiso 1.00 calc . . .
H(9) H -0.1464 0.0601 0.2215 0.0623 Uiso 1.00 calc . . .
H(10) H -0.2672 0.0572 0.1449 0.0826 Uiso 1.00 calc . . .
H(11) H -0.4265 0.0097 0.2487 0.0816 Uiso 1.00 calc . . .
H(12) H -0.4530 -0.0387 0.4189 0.0907 Uiso 1.00 calc . . .
H(13) H -0.3328 -0.0371 0.4981 0.0625 Uiso 1.00 calc . . .
H(14) H 0.2197 0.7338 -0.2187 0.0628 Uiso 1.00 calc . . .
H(15) H 0.3822 0.7804 -0.3076 0.0884 Uiso 1.00 calc . . .
H(16) H 0.5317 0.6519 -0.3126 0.0873 Uiso 1.00 calc . . .
H(17) H 0.5224 0.4881 -0.2279 0.0912 Uiso 1.00 calc . . .
H(18) H 0.3665 0.4423 -0.1277 0.0685 Uiso 1.00 calc . . .
H(19) H -0.0564 0.4771 -0.3037 0.0598 Uiso 1.00 calc . . .
H(20) H -0.0281 0.4041 -0.4324 0.0825 Uiso 1.00 calc . . .
H(21) H 0.1044 0.2591 -0.4446 0.1059 Uiso 1.00 calc . . .
H(22) H 0.2101 0.1932 -0.3295 0.1013 Uiso 1.00 calc . . .
H(23) H 0.1742 0.2663 -0.1978 0.0704 Uiso 1.00 calc . . .
H(24) H 0.2087 -0.1493 0.0711 0.0786 Uiso 1.00 calc . . .
H(25) H 0.1286 -0.2848 0.0979 0.0936 Uiso 1.00 calc . . .
H(26) H 0.2265 -0.4413 0.0868 0.0898 Uiso 1.00 calc . . .
H(27) H 0.4015 -0.4619 0.0331 0.0899 Uiso 1.00 calc . . .
H(28) H 0.4857 -0.3300 -0.0040 0.0732 Uiso 1.00 calc . . .
H(29) H 0.3800 -0.1216 0.3631 0.0802 Uiso 1.00 calc . . .
H(30) H 0.3645 -0.2505 0.5139 0.1124 Uiso 1.00 calc . . .
H(31) H 0.4862 -0.3963 0.5312 0.1233 Uiso 1.00 calc . . .
H(32) H 0.6134 -0.4332 0.3878 0.1178 Uiso 1.00 calc . . .
H(33) H 0.6310 -0.3055 0.2289 0.0816 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru(1) 0.0212(2) 0.0227(2) 0.0154(2) -0.0037(1) 0.0014(1) 0.0006(1)
Ru(2) 0.0262(2) 0.0174(2) 0.0231(2) 0.0030(1) -0.0041(1) 0.0005(1)
Ru(3) 0.0177(2) 0.0233(2) 0.0265(2) 0.0016(1) 0.0021(1) -0.0031(1)
O(1) 0.032(2) 0.026(2) 0.023(1) 0.001(1) 0.006(1) -0.004(1)
O(2) 0.029(2) 0.039(2) 0.021(1) -0.006(1) -0.005(1) -0.001(1)
O(3) 0.037(2) 0.020(1) 0.026(1) -0.003(1) 0.003(1) -0.001(1)
O(4) 0.025(1) 0.038(2) 0.029(2) -0.010(1) -0.004(1) -0.001(1)
O(5) 0.025(1) 0.031(2) 0.039(2) 0.000(1) -0.006(1) -0.001(1)
O(6) 0.043(2) 0.022(1) 0.032(2) 0.005(1) -0.009(1) -0.005(1)
O(7) 0.030(2) 0.027(2) 0.035(2) 0.000(1) -0.002(1) 0.003(1)
O(8) 0.041(2) 0.031(2) 0.028(2) 0.006(1) -0.010(1) -0.006(1)
O(9) 0.022(1) 0.032(2) 0.049(2) -0.002(1) 0.000(1) -0.004(1)
O(10) 0.037(2) 0.037(2) 0.025(2) -0.001(1) 0.000(1) -0.001(1)
O(11) 0.032(2) 0.036(2) 0.044(2) -0.004(1) 0.002(1) -0.013(2)
O(12) 0.028(2) 0.033(2) 0.035(2) 0.003(1) -0.006(1) 0.002(1)
N(1) 0.023(2) 0.023(2) 0.019(2) -0.001(1) 0.001(1) 0.001(1)
N(2) 0.024(2) 0.020(2) 0.024(2) 0.002(1) 0.000(1) 0.000(1)
N(3) 0.021(2) 0.022(2) 0.025(2) 0.000(1) 0.003(1) -0.003(1)
C(1) 0.027(2) 0.022(2) 0.024(2) -0.002(2) 0.001(2) 0.002(1)
C(2) 0.024(2) 0.023(2) 0.021(2) 0.004(1) 0.001(1) -0.002(1)
C(3) 0.026(2) 0.023(2) 0.025(2) 0.000(2) -0.001(2) 0.002(2)
C(4) 0.026(2) 0.027(2) 0.028(2) -0.001(2) -0.001(2) -0.006(2)
C(5) 0.031(2) 0.031(2) 0.037(2) -0.001(2) -0.001(2) -0.011(2)
C(6) 0.060(4) 0.043(3) 0.044(3) 0.007(3) 0.002(3) -0.021(2)
C(7) 0.083(5) 0.058(4) 0.066(4) 0.015(4) 0.006(4) -0.037(4)
C(8) 0.066(4) 0.044(4) 0.092(6) 0.017(3) -0.005(4) -0.032(4)
C(9) 0.065(4) 0.030(3) 0.073(4) 0.003(3) -0.012(3) -0.011(3)
C(10) 0.044(3) 0.029(2) 0.055(3) 0.001(2) -0.009(2) -0.007(2)
C(11) 0.027(2) 0.027(2) 0.029(2) -0.002(2) -0.005(2) -0.004(2)
C(12) 0.034(2) 0.037(2) 0.039(2) -0.002(2) -0.010(2) -0.010(2)
C(13) 0.053(3) 0.056(4) 0.043(3) -0.009(3) -0.019(3) -0.005(3)
C(14) 0.073(5) 0.083(5) 0.057(4) -0.008(4) -0.036(4) -0.015(4)
C(15) 0.070(5) 0.077(5) 0.081(5) -0.017(4) -0.046(4) -0.025(4)
C(16) 0.054(4) 0.088(6) 0.103(7) -0.027(4) -0.027(4) -0.031(5)
C(17) 0.039(3) 0.065(4) 0.054(3) -0.014(3) -0.011(2) -0.016(3)
C(18) 0.030(2) 0.031(2) 0.028(2) -0.001(2) -0.001(2) -0.007(2)
C(19) 0.027(2) 0.042(3) 0.036(2) -0.007(2) 0.000(2) -0.011(2)
C(20) 0.042(3) 0.043(3) 0.059(3) -0.010(2) -0.002(3) -0.007(3)
C(21) 0.065(4) 0.076(5) 0.069(4) -0.042(4) 0.023(4) -0.020(4)
C(22) 0.051(4) 0.085(6) 0.063(4) -0.027(4) 0.013(3) -0.011(4)
C(23) 0.037(3) 0.088(6) 0.075(5) 0.000(3) 0.006(3) -0.018(4)
C(24) 0.037(3) 0.046(3) 0.064(4) 0.000(2) 0.006(3) -0.009(3)
C(25) 0.030(2) 0.029(2) 0.033(2) -0.004(2) -0.002(2) -0.006(2)
C(26) 0.043(3) 0.035(2) 0.035(2) -0.013(2) -0.001(2) -0.011(2)
C(27) 0.051(3) 0.061(4) 0.041(3) -0.015(3) -0.007(2) -0.019(3)
C(28) 0.086(5) 0.086(5) 0.052(4) -0.033(4) -0.017(4) -0.028(4)
C(29) 0.143(9) 0.082(6) 0.055(4) -0.032(6) -0.014(5) -0.039(4)
C(30) 0.122(7) 0.059(5) 0.068(5) -0.010(5) 0.000(5) -0.042(4)
C(31) 0.073(4) 0.045(3) 0.051(3) 0.003(3) -0.011(3) -0.023(3)
C(32) 0.029(2) 0.035(2) 0.034(2) -0.007(2) -0.007(2) -0.004(2)
C(33) 0.047(3) 0.043(3) 0.038(3) -0.017(2) -0.013(2) -0.005(2)
C(34) 0.043(3) 0.046(3) 0.097(5) -0.017(3) -0.012(3) -0.006(3)
C(35) 0.062(4) 0.070(5) 0.101(6) -0.039(4) -0.011(4) -0.011(5)
C(36) 0.092(6) 0.076(5) 0.069(5) -0.053(5) -0.014(4) -0.011(4)
C(37) 0.104(6) 0.055(4) 0.083(5) -0.035(4) -0.020(5) -0.027(4)
C(38) 0.066(4) 0.049(4) 0.075(5) -0.021(3) -0.013(3) -0.023(3)
C(39) 0.027(2) 0.038(2) 0.030(2) -0.006(2) -0.007(2) -0.001(2)
C(40) 0.044(3) 0.045(3) 0.035(3) -0.014(2) -0.015(2) 0.006(2)
C(41) 0.073(5) 0.076(5) 0.036(3) -0.023(4) -0.013(3) 0.010(3)
C(42) 0.097(7) 0.108(8) 0.048(4) -0.043(6) -0.009(4) 0.023(5)
C(43) 0.17(1) 0.081(6) 0.062(5) -0.065(7) -0.059(7) 0.035(5)
C(44) 0.103(7) 0.073(6) 0.081(6) -0.004(5) -0.040(6) 0.029(5)
C(45) 0.079(5) 0.038(3) 0.066(4) -0.002(3) -0.030(4) 0.014(3)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru(1) Ru(1) 2.2661(6) . 2_556 yes
Ru(1) O(1) 2.058(3) . . yes
Ru(1) O(2) 2.068(3) . . yes
Ru(1) O(3) 2.059(3) . . yes
Ru(1) O(4) 2.070(3) . . yes
Ru(1) N(1) 2.329(3) . . yes
Ru(2) Ru(2) 2.2649(6) . 2_565 yes
Ru(2) O(5) 2.056(3) . . yes
Ru(2) O(6) 2.057(3) . . yes
Ru(2) O(7) 2.063(3) . . yes
Ru(2) O(8) 2.072(3) . . yes
Ru(2) N(2) 2.324(3) . . yes
Ru(3) Ru(3) 2.2654(7) . 2_655 yes
Ru(3) O(9) 2.068(4) . . yes
Ru(3) O(10) 2.068(3) . . yes
Ru(3) O(11) 2.064(4) . . yes
Ru(3) O(12) 2.059(3) . . yes
Ru(3) N(3) 2.333(3) . . yes
Cl(1) C(46) 1.74(1) . . yes
Cl(2) C(46) 1.69(1) . . yes
O(1) C(4) 1.265(5) . . yes
O(2) C(11) 1.272(6) . . yes
O(3) C(4) 1.276(5) . 2_556 yes
O(4) C(11) 1.257(5) . 2_556 yes
O(5) C(18) 1.258(6) . . yes
O(6) C(25) 1.270(6) . . yes
O(7) C(18) 1.282(6) . 2_565 yes
O(8) C(25) 1.272(6) . 2_565 yes
O(9) C(32) 1.250(6) . . yes
O(10) C(39) 1.255(6) . . yes
O(11) C(32) 1.272(6) . 2_655 yes
O(12) C(39) 1.290(6) . 2_655 yes
N(1) C(1) 1.329(5) . . yes
N(1) C(2) 1.327(5) . . yes
N(2) C(2) 1.327(5) . . yes
N(2) C(3) 1.335(5) . . yes
N(3) C(1) 1.344(5) . . yes
N(3) C(3) 1.321(5) . . yes
C(4) C(5) 1.480(6) . . yes
C(5) C(6) 1.403(7) . . yes
C(5) C(10) 1.393(7) . . yes
C(6) C(7) 1.384(8) . . yes
C(7) C(8) 1.40(1) . . yes
C(8) C(9) 1.39(1) . . yes
C(9) C(10) 1.376(8) . . yes
C(11) C(12) 1.488(7) . . yes
C(12) C(13) 1.368(8) . . yes
C(12) C(17) 1.406(8) . . yes
C(13) C(14) 1.375(9) . . yes
C(14) C(15) 1.42(1) . . yes
C(15) C(16) 1.32(1) . . yes
C(16) C(17) 1.393(9) . . yes
C(18) C(19) 1.475(6) . . yes
C(19) C(20) 1.366(8) . . yes
C(19) C(24) 1.395(7) . . yes
C(20) C(21) 1.417(8) . . yes
C(21) C(22) 1.40(1) . . yes
C(22) C(23) 1.33(1) . . yes
C(23) C(24) 1.383(9) . . yes
C(25) C(26) 1.473(7) . . yes
C(26) C(27) 1.380(8) . . yes
C(26) C(31) 1.397(8) . . yes
C(27) C(28) 1.370(9) . . yes
C(28) C(29) 1.41(1) . . yes
C(29) C(30) 1.40(1) . . yes
C(30) C(31) 1.385(9) . . yes
C(32) C(33) 1.490(7) . . yes
C(33) C(34) 1.378(9) . . yes
C(33) C(38) 1.380(9) . . yes
C(34) C(35) 1.421(9) . . yes
C(35) C(36) 1.34(1) . . yes
C(36) C(37) 1.34(1) . . yes
C(37) C(38) 1.391(9) . . yes
C(39) C(40) 1.482(7) . . yes
C(40) C(41) 1.373(9) . . yes
C(40) C(45) 1.443(9) . . yes
C(41) C(42) 1.381(10) . . yes
C(42) C(43) 1.34(2) . . yes
C(43) C(44) 1.42(2) . . yes
C(44) C(45) 1.41(1) . . yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ru(1) Ru(1) O(1) 89.70(8) 2_556 . . yes
Ru(1) Ru(1) O(2) 89.62(9) 2_556 . . yes
Ru(1) Ru(1) O(3) 89.61(9) 2_556 . . yes
Ru(1) Ru(1) O(4) 89.60(9) 2_556 . . yes
Ru(1) Ru(1) N(1) 177.14(9) 2_556 . . yes
O(1) Ru(1) O(2) 91.1(1) . . . yes
O(1) Ru(1) O(3) 179.2(1) . . . yes
O(1) Ru(1) O(4) 88.8(1) . . . yes
O(1) Ru(1) N(1) 91.2(1) . . . yes
O(2) Ru(1) O(3) 88.5(1) . . . yes
O(2) Ru(1) O(4) 179.2(1) . . . yes
O(2) Ru(1) N(1) 87.6(1) . . . yes
O(3) Ru(1) O(4) 91.6(1) . . . yes
O(3) Ru(1) N(1) 89.5(1) . . . yes
O(4) Ru(1) N(1) 93.1(1) . . . yes
Ru(2) Ru(2) O(5) 89.86(9) 2_565 . . yes
Ru(2) Ru(2) O(6) 89.57(9) 2_565 . . yes
Ru(2) Ru(2) O(7) 89.38(9) 2_565 . . yes
Ru(2) Ru(2) O(8) 89.81(9) 2_565 . . yes
Ru(2) Ru(2) N(2) 176.52(10) 2_565 . . yes
O(5) Ru(2) O(6) 85.9(1) . . . yes
O(5) Ru(2) O(7) 178.9(1) . . . yes
O(5) Ru(2) O(8) 93.7(1) . . . yes
O(5) Ru(2) N(2) 90.7(1) . . . yes
O(6) Ru(2) O(7) 93.3(1) . . . yes
O(6) Ru(2) O(8) 179.2(1) . . . yes
O(6) Ru(2) N(2) 87.1(1) . . . yes
O(7) Ru(2) O(8) 87.1(1) . . . yes
O(7) Ru(2) N(2) 90.0(1) . . . yes
O(8) Ru(2) N(2) 93.6(1) . . . yes
Ru(3) Ru(3) O(9) 88.98(10) 2_655 . . yes
Ru(3) Ru(3) O(10) 88.96(10) 2_655 . . yes
Ru(3) Ru(3) O(11) 89.94(10) 2_655 . . yes
Ru(3) Ru(3) O(12) 90.50(9) 2_655 . . yes
Ru(3) Ru(3) N(3) 175.73(9) 2_655 . . yes
O(9) Ru(3) O(10) 85.5(2) . . . yes
O(9) Ru(3) O(11) 178.9(1) . . . yes
O(9) Ru(3) O(12) 95.0(2) . . . yes
O(9) Ru(3) N(3) 89.9(1) . . . yes
O(10) Ru(3) O(11) 94.6(2) . . . yes
O(10) Ru(3) O(12) 179.2(1) . . . yes
O(10) Ru(3) N(3) 86.9(1) . . . yes
O(11) Ru(3) O(12) 84.9(2) . . . yes
O(11) Ru(3) N(3) 91.2(1) . . . yes
O(12) Ru(3) N(3) 93.7(1) . . . yes
Ru(1) O(1) C(4) 118.6(3) . . . yes
Ru(1) O(2) C(11) 118.0(3) . . . yes
Ru(1) O(3) C(4) 118.4(3) . . 2_556 yes
Ru(1) O(4) C(11) 118.3(3) . . 2_556 yes
Ru(2) O(5) C(18) 118.8(3) . . . yes
Ru(2) O(6) C(25) 118.9(3) . . . yes
Ru(2) O(7) C(18) 118.3(3) . . 2_565 yes
Ru(2) O(8) C(25) 117.8(3) . . 2_565 yes
Ru(3) O(9) C(32) 118.8(3) . . . yes
Ru(3) O(10) C(39) 118.8(3) . . . yes
Ru(3) O(11) C(32) 117.5(3) . . 2_655 yes
Ru(3) O(12) C(39) 116.9(3) . . 2_655 yes
Ru(1) N(1) C(1) 122.8(3) . . . yes
Ru(1) N(1) C(2) 120.5(3) . . . yes
C(1) N(1) C(2) 116.4(3) . . . yes
Ru(2) N(2) C(2) 121.0(3) . . . yes
Ru(2) N(2) C(3) 121.8(3) . . . yes
C(2) N(2) C(3) 116.8(3) . . . yes
Ru(3) N(3) C(1) 119.7(3) . . . yes
Ru(3) N(3) C(3) 124.6(3) . . . yes
C(1) N(3) C(3) 115.7(4) . . . yes
N(1) C(1) N(3) 123.8(4) . . . yes
N(1) C(2) N(2) 123.4(4) . . . yes
N(2) C(3) N(3) 123.8(4) . . . yes
O(1) C(4) O(3) 123.7(4) . . 2_556 yes
O(1) C(4) C(5) 118.4(4) . . . yes
O(3) C(4) C(5) 117.8(4) 2_556 . . yes
C(4) C(5) C(6) 119.3(5) . . . yes
C(4) C(5) C(10) 121.2(4) . . . yes
C(6) C(5) C(10) 119.5(5) . . . yes
C(5) C(6) C(7) 119.5(6) . . . yes
C(6) C(7) C(8) 120.4(6) . . . yes
C(7) C(8) C(9) 119.7(6) . . . yes
C(8) C(9) C(10) 120.2(6) . . . yes
C(5) C(10) C(9) 120.6(6) . . . yes
O(2) C(11) O(4) 124.5(4) . . 2_556 yes
O(2) C(11) C(12) 116.0(4) . . . yes
O(4) C(11) C(12) 119.5(4) 2_556 . . yes
C(11) C(12) C(13) 122.3(5) . . . yes
C(11) C(12) C(17) 119.1(5) . . . yes
C(13) C(12) C(17) 118.6(5) . . . yes
C(12) C(13) C(14) 122.0(6) . . . yes
C(13) C(14) C(15) 118.9(7) . . . yes
C(14) C(15) C(16) 118.9(6) . . . yes
C(15) C(16) C(17) 123.1(7) . . . yes
C(12) C(17) C(16) 118.5(6) . . . yes
O(5) C(18) O(7) 123.5(4) . . 2_565 yes
O(5) C(18) C(19) 118.7(4) . . . yes
O(7) C(18) C(19) 117.8(4) 2_565 . . yes
C(18) C(19) C(20) 120.2(5) . . . yes
C(18) C(19) C(24) 119.2(5) . . . yes
C(20) C(19) C(24) 120.5(5) . . . yes
C(19) C(20) C(21) 119.6(6) . . . yes
C(20) C(21) C(22) 118.4(7) . . . yes
C(21) C(22) C(23) 120.9(6) . . . yes
C(22) C(23) C(24) 121.7(7) . . . yes
C(19) C(24) C(23) 118.8(6) . . . yes
O(6) C(25) O(8) 123.8(4) . . 2_565 yes
O(6) C(25) C(26) 117.8(4) . . . yes
O(8) C(25) C(26) 118.4(4) 2_565 . . yes
C(25) C(26) C(27) 121.1(5) . . . yes
C(25) C(26) C(31) 120.2(5) . . . yes
C(27) C(26) C(31) 118.6(5) . . . yes
C(26) C(27) C(28) 121.8(7) . . . yes
C(27) C(28) C(29) 119.1(7) . . . yes
C(28) C(29) C(30) 120.4(6) . . . yes
C(29) C(30) C(31) 118.4(8) . . . yes
C(26) C(31) C(30) 121.6(7) . . . yes
O(9) C(32) O(11) 124.0(4) . . 2_655 yes
O(9) C(32) C(33) 119.0(4) . . . yes
O(11) C(32) C(33) 117.0(4) 2_655 . . yes
C(32) C(33) C(34) 119.1(5) . . . yes
C(32) C(33) C(38) 121.4(5) . . . yes
C(34) C(33) C(38) 119.3(5) . . . yes
C(33) C(34) C(35) 119.3(7) . . . yes
C(34) C(35) C(36) 120.7(7) . . . yes
C(35) C(36) C(37) 119.1(7) . . . yes
C(36) C(37) C(38) 122.7(8) . . . yes
C(33) C(38) C(37) 118.7(7) . . . yes
O(10) C(39) O(12) 123.8(4) . . 2_655 yes
O(10) C(39) C(40) 117.4(4) . . . yes
O(12) C(39) C(40) 118.8(4) 2_655 . . yes
C(39) C(40) C(41) 121.5(5) . . . yes
C(39) C(40) C(45) 117.3(5) . . . yes
C(41) C(40) C(45) 120.9(6) . . . yes
C(40) C(41) C(42) 120.3(8) . . . yes
C(41) C(42) C(43) 121.2(9) . . . yes
C(42) C(43) C(44) 120.8(7) . . . yes
C(43) C(44) C(45) 120.0(9) . . . yes
C(40) C(45) C(44) 116.6(8) . . . yes
Cl(1) C(46) Cl(2) 107.7(8) . . . yes
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru(1) Ru(1) O(1) C(4) 0.6(3) . 2_556 2_556 2_556 yes
Ru(1) Ru(1) O(2) C(11) -0.2(3) . 2_556 2_556 2_556 yes
Ru(1) Ru(1) O(3) C(4) -0.2(3) . 2_556 2_556 . yes
Ru(1) Ru(1) O(4) C(11) -0.1(3) . 2_556 2_556 . yes
Ru(1) Ru(1) N(1) C(1) 128(1) . 2_556 2_556 2_556 yes
Ru(1) Ru(1) N(1) C(2) -44(2) . 2_556 2_556 2_556 yes
Ru(1) O(1) C(4) O(3) 0.6(6) . . . 2_556 yes
Ru(1) O(1) C(4) C(5) -176.8(3) . . . . yes
Ru(1) O(2) C(11) O(4) -0.3(6) . . . 2_556 yes
Ru(1) O(2) C(11) C(12) -179.0(3) . . . . yes
Ru(1) O(3) C(4) O(1) 0.2(6) . . 2_556 2_556 yes
Ru(1) O(3) C(4) C(5) -177.2(3) . . 2_556 2_556 yes
Ru(1) O(4) C(11) O(2) -0.3(6) . . 2_556 2_556 yes
Ru(1) O(4) C(11) C(12) -178.9(3) . . 2_556 2_556 yes
Ru(1) N(1) C(1) N(3) 175.4(3) . . . . yes
Ru(1) N(1) C(2) N(2) -176.5(3) . . . . yes
Ru(2) Ru(2) O(5) C(18) 1.1(4) . 2_565 2_565 2_565 yes
Ru(2) Ru(2) O(6) C(25) -1.8(3) . 2_565 2_565 2_565 yes
Ru(2) Ru(2) O(7) C(18) 2.9(3) . 2_565 2_565 . yes
Ru(2) Ru(2) O(8) C(25) -2.8(3) . 2_565 2_565 . yes
Ru(2) Ru(2) N(2) C(2) 110(1) . 2_565 2_565 2_565 yes
Ru(2) Ru(2) N(2) C(3) -62(1) . 2_565 2_565 2_565 yes
Ru(2) O(5) C(18) O(7) 3.8(6) . . . 2_565 yes
Ru(2) O(5) C(18) C(19) -175.3(3) . . . . yes
Ru(2) O(6) C(25) O(8) -4.8(6) . . . 2_565 yes
Ru(2) O(6) C(25) C(26) 175.1(3) . . . . yes
Ru(2) O(7) C(18) O(5) 4.7(6) . . 2_565 2_565 yes
Ru(2) O(7) C(18) C(19) -174.4(3) . . 2_565 2_565 yes
Ru(2) O(8) C(25) O(6) -5.2(6) . . 2_565 2_565 yes
Ru(2) O(8) C(25) C(26) 174.6(3) . . 2_565 2_565 yes
Ru(2) N(2) C(2) N(1) 175.5(3) . . . . yes
Ru(2) N(2) C(3) N(3) -174.6(3) . . . . yes
Ru(3) Ru(3) O(9) C(32) -5.1(4) . 2_655 2_655 2_655 yes
Ru(3) Ru(3) O(10) C(39) 6.2(4) . 2_655 2_655 2_655 yes
Ru(3) Ru(3) O(11) C(32) -4.6(4) . 2_655 2_655 . yes
Ru(3) Ru(3) O(12) C(39) 4.6(3) . 2_655 2_655 . yes
Ru(3) Ru(3) N(3) C(1) 7(1) . 2_655 2_655 2_655 yes
Ru(3) Ru(3) N(3) C(3) -171(1) . 2_655 2_655 2_655 yes
Ru(3) O(9) C(32) O(11) -10.5(7) . . . 2_655 yes
Ru(3) O(9) C(32) C(33) 168.6(3) . . . . yes
Ru(3) O(10) C(39) O(12) 12.0(7) . . . 2_655 yes
Ru(3) O(10) C(39) C(40) -166.2(3) . . . . yes
Ru(3) O(11) C(32) O(9) -10.2(7) . . 2_655 2_655 yes
Ru(3) O(11) C(32) C(33) 168.9(3) . . 2_655 2_655 yes
Ru(3) O(12) C(39) O(10) 11.2(6) . . 2_655 2_655 yes
Ru(3) O(12) C(39) C(40) -167.0(3) . . 2_655 2_655 yes
Ru(3) N(3) C(1) N(1) 178.8(3) . . . . yes
Ru(3) N(3) C(3) N(2) -178.6(3) . . . . yes
O(1) Ru(1) Ru(1) O(1) 180.0 . . 2_556 2_556 yes
O(1) Ru(1) Ru(1) O(2) 88.9(1) . . 2_556 2_556 yes
O(1) Ru(1) Ru(1) O(3) 0.4(1) . . 2_556 2_556 yes
O(1) Ru(1) Ru(1) O(4) -91.2(1) . . 2_556 2_556 yes
O(1) Ru(1) Ru(1) N(1) 71(1) . . 2_556 2_556 yes
O(1) Ru(1) O(2) C(11) 89.9(3) . . . . yes
O(1) Ru(1) O(3) C(4) 28(9) . . . 2_556 yes
O(1) Ru(1) O(4) C(11) -89.6(3) . . . 2_556 yes
O(1) Ru(1) N(1) C(1) -20.7(4) . . . . yes
O(1) Ru(1) N(1) C(2) 153.2(3) . . . . yes
O(1) C(4) C(5) C(6) -14.3(7) . . . . yes
O(1) C(4) C(5) C(10) 166.2(5) . . . . yes
O(2) Ru(1) Ru(1) O(2) 180.0 . . 2_556 2_556 yes
O(2) Ru(1) Ru(1) O(3) 91.5(1) . . 2_556 2_556 yes
O(2) Ru(1) Ru(1) O(4) -0.1(1) . . 2_556 2_556 yes
O(2) Ru(1) Ru(1) N(1) 162(1) . . 2_556 2_556 yes
O(2) Ru(1) O(1) C(4) -90.2(3) . . . . yes
O(2) Ru(1) O(3) C(4) 89.9(3) . . . 2_556 yes
O(2) Ru(1) O(4) C(11) -4(9) . . . 2_556 yes
O(2) Ru(1) N(1) C(1) -111.8(4) . . . . yes
O(2) Ru(1) N(1) C(2) 62.1(4) . . . . yes
O(2) C(11) C(12) C(13) 9.7(7) . . . . yes
O(2) C(11) C(12) C(17) -171.7(5) . . . . yes
O(3) Ru(1) Ru(1) O(3) -180.0 . . 2_556 2_556 yes
O(3) Ru(1) Ru(1) O(4) 88.4(1) . . 2_556 2_556 yes
O(3) Ru(1) Ru(1) N(1) -108(1) . . 2_556 2_556 yes
O(3) Ru(1) O(1) C(4) -28(9) . . . . yes
O(3) Ru(1) O(2) C(11) -89.4(3) . . . . yes
O(3) Ru(1) O(4) C(11) 89.7(3) . . . 2_556 yes
O(3) Ru(1) N(1) C(1) 159.7(4) . . . . yes
O(3) Ru(1) N(1) C(2) -26.4(4) . . . . yes
O(3) C(4) C(5) C(6) -168.1(5) . 2_556 2_556 2_556 yes
O(3) C(4) C(5) C(10) 11.3(7) . 2_556 2_556 2_556 yes
O(4) Ru(1) Ru(1) O(4) 180.0 . . 2_556 2_556 yes
O(4) Ru(1) Ru(1) N(1) -17(1) . . 2_556 2_556 yes
O(4) Ru(1) O(1) C(4) 89.0(3) . . . . yes
O(4) Ru(1) O(2) C(11) 5(9) . . . . yes
O(4) Ru(1) O(3) C(4) -89.3(3) . . . 2_556 yes
O(4) Ru(1) N(1) C(1) 68.1(4) . . . . yes
O(4) Ru(1) N(1) C(2) -118.0(4) . . . . yes
O(4) C(11) C(12) C(13) 169.1(5) . 2_556 2_556 2_556 yes
O(4) C(11) C(12) C(17) -9.5(7) . 2_556 2_556 2_556 yes
O(5) Ru(2) Ru(2) O(5) 180.0 . . 2_565 2_565 yes
O(5) Ru(2) Ru(2) O(6) -94.1(1) . . 2_565 2_565 yes
O(5) Ru(2) Ru(2) O(7) -0.8(1) . . 2_565 2_565 yes
O(5) Ru(2) Ru(2) O(8) 86.3(1) . . 2_565 2_565 yes
O(5) Ru(2) Ru(2) N(2) -80(1) . . 2_565 2_565 yes
O(5) Ru(2) O(6) C(25) -88.1(4) . . . . yes
O(5) Ru(2) O(7) C(18) -48(7) . . . 2_565 yes
O(5) Ru(2) O(8) C(25) 92.7(4) . . . 2_565 yes
O(5) Ru(2) N(2) C(2) 149.6(4) . . . . yes
O(5) Ru(2) N(2) C(3) -37.7(4) . . . . yes
O(5) C(18) C(19) C(20) -163.5(5) . . . . yes
O(5) C(18) C(19) C(24) 14.2(7) . . . . yes
O(6) Ru(2) Ru(2) O(6) 180.0 . . 2_565 2_565 yes
O(6) Ru(2) Ru(2) O(7) -86.7(1) . . 2_565 2_565 yes
O(6) Ru(2) Ru(2) O(8) 0.4(1) . . 2_565 2_565 yes
O(6) Ru(2) Ru(2) N(2) -166(1) . . 2_565 2_565 yes
O(6) Ru(2) O(5) C(18) 88.5(4) . . . . yes
O(6) Ru(2) O(7) C(18) -92.5(3) . . . 2_565 yes
O(6) Ru(2) O(8) C(25) 37(10) . . . 2_565 yes
O(6) Ru(2) N(2) C(2) -124.6(4) . . . . yes
O(6) Ru(2) N(2) C(3) 48.2(4) . . . . yes
O(6) C(25) C(26) C(27) 160.7(5) . . . . yes
O(6) C(25) C(26) C(31) -19.2(7) . . . . yes
O(7) Ru(2) Ru(2) O(7) -180.0 . . 2_565 2_565 yes
O(7) Ru(2) Ru(2) O(8) -92.9(1) . . 2_565 2_565 yes
O(7) Ru(2) Ru(2) N(2) 100(1) . . 2_565 2_565 yes
O(7) Ru(2) O(5) C(18) 44(7) . . . . yes
O(7) Ru(2) O(6) C(25) 91.2(4) . . . . yes
O(7) Ru(2) O(8) C(25) -86.5(4) . . . 2_565 yes
O(7) Ru(2) N(2) C(2) -31.3(4) . . . . yes
O(7) Ru(2) N(2) C(3) 141.5(4) . . . . yes
O(7) C(18) C(19) C(20) -17.3(7) . 2_565 2_565 2_565 yes
O(7) C(18) C(19) C(24) 165.0(5) . 2_565 2_565 2_565 yes
O(8) Ru(2) Ru(2) O(8) 180.0000(1) . . 2_565 2_565 yes
O(8) Ru(2) Ru(2) N(2) 13(1) . . 2_565 2_565 yes
O(8) Ru(2) O(5) C(18) -90.9(4) . . . . yes
O(8) Ru(2) O(6) C(25) -33(10) . . . . yes
O(8) Ru(2) O(7) C(18) 86.9(4) . . . 2_565 yes
O(8) Ru(2) N(2) C(2) 55.8(4) . . . . yes
O(8) Ru(2) N(2) C(3) -131.4(4) . . . . yes
O(8) C(25) C(26) C(27) 19.4(7) . 2_565 2_565 2_565 yes
O(8) C(25) C(26) C(31) -160.6(5) . 2_565 2_565 2_565 yes
O(9) Ru(3) Ru(3) O(9) -180.0 . . 2_655 2_655 yes
O(9) Ru(3) Ru(3) O(10) 94.4(2) . . 2_655 2_655 yes
O(9) Ru(3) Ru(3) O(11) -0.2(1) . . 2_655 2_655 yes
O(9) Ru(3) Ru(3) O(12) -85.0(2) . . 2_655 2_655 yes
O(9) Ru(3) Ru(3) N(3) 105(1) . . 2_655 2_655 yes
O(9) Ru(3) O(10) C(39) 82.9(4) . . . . yes
O(9) Ru(3) O(11) C(32) -3(7) . . . 2_655 yes
O(9) Ru(3) O(12) C(39) -93.7(4) . . . 2_655 yes
O(9) Ru(3) N(3) C(1) 66.3(3) . . . . yes
O(9) Ru(3) N(3) C(3) -114.5(4) . . . . yes
O(9) C(32) C(33) C(34) 7.1(8) . . . . yes
O(9) C(32) C(33) C(38) -167.3(6) . . . . yes
O(10) Ru(3) Ru(3) O(10) -180.0 . . 2_655 2_655 yes
O(10) Ru(3) Ru(3) O(11) 85.4(2) . . 2_655 2_655 yes
O(10) Ru(3) Ru(3) O(12) 0.6(1) . . 2_655 2_655 yes
O(10) Ru(3) Ru(3) N(3) -168(1) . . 2_655 2_655 yes
O(10) Ru(3) O(9) C(32) -83.9(4) . . . . yes
O(10) Ru(3) O(11) C(32) 93.5(4) . . . 2_655 yes
O(10) Ru(3) O(12) C(39) 40(10) . . . 2_655 yes
O(10) Ru(3) N(3) C(1) -19.2(3) . . . . yes
O(10) Ru(3) N(3) C(3) 160.0(4) . . . . yes
O(10) C(39) C(40) C(41) -5.2(8) . . . . yes
O(10) C(39) C(40) C(45) 168.2(6) . . . . yes
O(11) Ru(3) Ru(3) O(11) -180.0 . . 2_655 2_655 yes
O(11) Ru(3) Ru(3) O(12) 95.1(2) . . 2_655 2_655 yes
O(11) Ru(3) Ru(3) N(3) -74(1) . . 2_655 2_655 yes
O(11) Ru(3) O(9) C(32) 13(7) . . . . yes
O(11) Ru(3) O(10) C(39) -96.1(4) . . . . yes
O(11) Ru(3) O(12) C(39) 85.2(4) . . . 2_655 yes
O(11) Ru(3) N(3) C(1) -113.7(3) . . . . yes
O(11) Ru(3) N(3) C(3) 65.4(4) . . . . yes
O(11) C(32) C(33) C(34) 173.8(6) . 2_655 2_655 2_655 yes
O(11) C(32) C(33) C(38) -11.8(8) . 2_655 2_655 2_655 yes
O(12) Ru(3) Ru(3) O(12) 180.0 . . 2_655 2_655 yes
O(12) Ru(3) Ru(3) N(3) 10(1) . . 2_655 2_655 yes
O(12) Ru(3) O(9) C(32) 95.5(4) . . . . yes
O(12) Ru(3) O(10) C(39) -51(10) . . . . yes
O(12) Ru(3) O(11) C(32) -85.9(4) . . . 2_655 yes
O(12) Ru(3) N(3) C(1) 161.3(3) . . . . yes
O(12) Ru(3) N(3) C(3) -19.5(4) . . . . yes
O(12) C(39) C(40) C(41) -176.5(6) . 2_655 2_655 2_655 yes
O(12) C(39) C(40) C(45) 10.1(8) . 2_655 2_655 2_655 yes
N(1) Ru(1) Ru(1) N(1) -180.0 . . 2_556 2_556 yes
N(1) Ru(1) O(1) C(4) -177.9(3) . . . . yes
N(1) Ru(1) O(2) C(11) -178.9(3) . . . . yes
N(1) Ru(1) O(3) C(4) 177.5(3) . . . 2_556 yes
N(1) Ru(1) O(4) C(11) 179.2(3) . . . 2_556 yes
N(1) C(1) N(3) C(3) -0.4(7) . . . . yes
N(1) C(2) N(2) C(3) 2.4(7) . . . . yes
N(2) Ru(2) Ru(2) N(2) 180.0 . . 2_565 2_565 yes
N(2) Ru(2) O(5) C(18) 175.4(4) . . . . yes
N(2) Ru(2) O(6) C(25) -179.0(4) . . . . yes
N(2) Ru(2) O(7) C(18) -179.5(4) . . . 2_565 yes
N(2) Ru(2) O(8) C(25) -176.3(3) . . . 2_565 yes
N(2) C(2) N(1) C(1) -2.3(7) . . . . yes
N(2) C(3) N(3) C(1) 0.6(7) . . . . yes
N(3) Ru(3) Ru(3) N(3) -180.0 . . 2_655 2_655 yes
N(3) Ru(3) O(9) C(32) -170.8(4) . . . . yes
N(3) Ru(3) O(10) C(39) 173.0(4) . . . . yes
N(3) Ru(3) O(11) C(32) -179.5(4) . . . 2_655 yes
N(3) Ru(3) O(12) C(39) 176.1(4) . . . 2_655 yes
N(3) C(1) N(1) C(2) 1.2(7) . . . . yes
N(3) C(3) N(2) C(2) -1.5(7) . . . . yes
C(4) C(5) C(6) C(7) -179.0(7) . . . . yes
C(4) C(5) C(10) C(9) 179.5(6) . . . . yes
C(5) C(6) C(7) C(8) 0(1) . . . . yes
C(5) C(10) C(9) C(8) 0(1) . . . . yes
C(6) C(5) C(10) C(9) 0.1(9) . . . . yes
C(6) C(7) C(8) C(9) 0(1) . . . . yes
C(7) C(6) C(5) C(10) 0.5(10) . . . . yes
C(7) C(8) C(9) C(10) 0(1) . . . . yes
C(11) C(12) C(13) C(14) 177.2(6) . . . . yes
C(11) C(12) C(17) C(16) -177.5(6) . . . . yes
C(12) C(13) C(14) C(15) 1(1) . . . . yes
C(12) C(17) C(16) C(15) -1(1) . . . . yes
C(13) C(12) C(17) C(16) 1.1(10) . . . . yes
C(13) C(14) C(15) C(16) -1(1) . . . . yes
C(14) C(13) C(12) C(17) -1(1) . . . . yes
C(14) C(15) C(16) C(17) 1(1) . . . . yes
C(18) C(19) C(20) C(21) 176.1(6) . . . . yes
C(18) C(19) C(24) C(23) -179.4(7) . . . . yes
C(19) C(20) C(21) C(22) 3(1) . . . . yes
C(19) C(24) C(23) C(22) 3(1) . . . . yes
C(20) C(19) C(24) C(23) -1(1) . . . . yes
C(20) C(21) C(22) C(23) -1(1) . . . . yes
C(21) C(20) C(19) C(24) -1.5(10) . . . . yes
C(21) C(22) C(23) C(24) -1(1) . . . . yes
C(25) C(26) C(27) C(28) -176.6(6) . . . . yes
C(25) C(26) C(31) C(30) 177.9(7) . . . . yes
C(26) C(27) C(28) C(29) -1(1) . . . . yes
C(26) C(31) C(30) C(29) 0(1) . . . . yes
C(27) C(26) C(31) C(30) -2(1) . . . . yes
C(27) C(28) C(29) C(30) -1(1) . . . . yes
C(28) C(27) C(26) C(31) 3.4(9) . . . . yes
C(28) C(29) C(30) C(31) 2(1) . . . . yes
C(32) C(33) C(34) C(35) -178.9(7) . . . . yes
C(32) C(33) C(38) C(37) 176.8(6) . . . . yes
C(33) C(34) C(35) C(36) 4(1) . . . . yes
C(33) C(38) C(37) C(36) 0(1) . . . . yes
C(34) C(33) C(38) C(37) 2(1) . . . . yes
C(34) C(35) C(36) C(37) -2(1) . . . . yes
C(35) C(34) C(33) C(38) -4(1) . . . . yes
C(35) C(36) C(37) C(38) 0(1) . . . . yes
C(39) C(40) C(41) C(42) 174.6(7) . . . . yes
C(39) C(40) C(45) C(44) -175.8(7) . . . . yes
C(40) C(41) C(42) C(43) 2(1) . . . . yes
C(40) C(45) C(44) C(43) 0(1) . . . . yes
C(41) C(40) C(45) C(44) -2(1) . . . . yes
C(41) C(42) C(43) C(44) -6(1) . . . . yes
C(42) C(41) C(40) C(45) 1(1) . . . . yes
C(42) C(43) C(44) C(45) 5(1) . . . . yes
C(42) C(43) C(44) C(45) 5(1) . . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) C(1) 3.393(8) . . ?
Cl(1) N(3) 3.555(7) . . ?
Cl(2) C(2) 3.508(9) . . ?
Cl(2) O(8) 3.565(8) . . ?
O(4) C(46) 3.41(1) . . ?
O(5) C(36) 3.526(8) . 1_565 ?
C(15) C(39) 3.589(8) . 1_455 ?
C(18) C(36) 3.473(9) . 1_565 ?
C(19) C(36) 3.504(10) . 1_565 ?
C(22) C(43) 3.58(1) . 1_564 ?
#------------------------------------------------------------------------------
#------------------------------------------------------------------------------