Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Che, Chi-Ming'
'Gao, Song'
'Liang, Jiang-Lin'
'Sun, Xian-Ru'
'Zhang, Xi-Xiang'
'Zhu, Nianyong'

_publ_contact_author_name     	'Prof Chi-Ming Che'  
_publ_contact_author_address 
;
Department of Chemistry
The University of Hong Kong
Pokfulam Road
HONG KONG
;

_publ_contact_author_email       'CMCHE@HKU.HK'

_publ_section_title		
;
1-D Polymer containing teh [Ru-N-Ru] -nitrido moiety: crystal
structure and magnetic properties of {[Cu(en)2]3[Ru2N(CN)10] C104}n 
(en = 1,2-diaminoethane)
;


data_mar13all
_database_code_CSD 178399

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C22 H52 Cl Cu3 N23 O6 Ru2'
_chemical_formula_sum
'C22 H52 Cl Cu3 N23 O6 Ru2'
_chemical_formula_weight          1163.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'Ru'  'Ru'  -1.2594   0.8363
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cu'  'Cu'   0.3201   1.2651
'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'
'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'
'O'  'O'   0.0106   0.0060
'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'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'P 21/a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                    9.502(2)
_cell_length_b                    22.567(4)
_cell_length_c                    11.189(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  95.29(2)
_cell_angle_gamma                 90.00
_cell_volume                      2389.1(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     300(2)
_cell_measurement_reflns_used     0
_cell_measurement_theta_min       0
_cell_measurement_theta_max       0

_exptl_crystal_description        prism
_exptl_crystal_colour             brown
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.617
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1170
_exptl_absorpt_coefficient_mu     2.045
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       300(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             17587
_diffrn_reflns_av_R_equivalents   0.0477
_diffrn_reflns_av_sigmaI/netI     0.0465
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -27
_diffrn_reflns_limit_k_max        27
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          1.80
_diffrn_reflns_theta_max          25.56
_reflns_number_total              4396
_reflns_number_gt                 3997
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        MarControl
_computing_cell_refinement        Scalepack
_computing_data_reduction         Denzo
_computing_structure_solution     'SHELXS-97'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+1.4182P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4396
_refine_ls_number_parameters      272
_refine_ls_number_restraints      58
_refine_ls_R_factor_all           0.0507
_refine_ls_R_factor_gt            0.0446
_refine_ls_wR_factor_ref          0.1484
_refine_ls_wR_factor_gt           0.1383
_refine_ls_goodness_of_fit_ref    1.139
_refine_ls_restrained_S_all       1.172
_refine_ls_shift/su_max           0.005
_refine_ls_shift/su_mean          0.000

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 0.41308(3) 0.935490(13) 0.54343(2) 0.03378(16) Uani 1 1 d . . .
Cu1 Cu -0.07730(6) 0.83811(3) 0.54861(5) 0.0542(2) Uani 1 1 d . . .
Cu2 Cu 0.5000 1.0000 1.0000 0.0600(3) Uani 1 2 d S . .
N1 N 0.5502(6) 0.9414(2) 0.8149(4) 0.0721(13) Uani 1 1 d . . .
N2 N 0.1542(4) 1.00783(18) 0.6339(5) 0.0631(11) Uani 1 1 d . . .
N3 N 0.2252(5) 0.8207(2) 0.6155(5) 0.0735(13) Uani 1 1 d . . .
N4 N 0.5000 1.0000 0.5000 0.0352(9) Uani 1 2 d S . .
N5 N 0.2451(5) 0.9213(3) 0.2829(4) 0.0891(18) Uani 1 1 d . . .
N6 N 0.6640(4) 0.84696(17) 0.4880(4) 0.0574(10) Uani 1 1 d . . .
N7 N -0.1001(5) 0.8033(2) 0.7105(5) 0.0719(13) Uani 1 1 d . . .
H7A H -0.1638 0.7737 0.7038 0.086 Uiso 1 1 calc R . .
H7B H -0.0172 0.7886 0.7428 0.086 Uiso 1 1 calc R . .
N8 N -0.0904(4) 0.91691(19) 0.6314(4) 0.0631(10) Uani 1 1 d . . .
H8A H -0.0217 0.9412 0.6106 0.076 Uiso 1 1 calc R . .
H8B H -0.1745 0.9339 0.6094 0.076 Uiso 1 1 calc R . .
N9 N -0.0645(5) 0.75893(18) 0.4666(5) 0.0682(12) Uani 1 1 d . . .
H9A H 0.0059 0.7374 0.5043 0.082 Uiso 1 1 calc R . .
H9B H -0.1459 0.7389 0.4699 0.082 Uiso 1 1 calc R . .
N10 N -0.0330(4) 0.86992(18) 0.3886(4) 0.0603(10) Uani 1 1 d . . .
H10A H -0.0960 0.8981 0.3638 0.072 Uiso 1 1 calc R . .
H10B H 0.0538 0.8863 0.3952 0.072 Uiso 1 1 calc R . .
N11 N 0.5367(5) 1.0771(2) 0.9174(4) 0.0717(12) Uani 1 1 d . . .
H11A H 0.5594 1.1054 0.9726 0.086 Uiso 1 1 calc R . .
H11B H 0.6098 1.0728 0.8724 0.086 Uiso 1 1 calc R . .
N12 N 0.2995(5) 1.0117(2) 0.9285(4) 0.0698(12) Uani 1 1 d . . .
H12A H 0.2832 0.9899 0.8612 0.084 Uiso 1 1 calc R . .
H12B H 0.2386 1.0001 0.9809 0.084 Uiso 1 1 calc R . .
C1 C 0.5028(5) 0.93860(18) 0.7180(4) 0.0460(10) Uani 1 1 d . . .
C2 C 0.2462(4) 0.98263(18) 0.5988(4) 0.0438(9) Uani 1 1 d . . .
C3 C 0.2952(4) 0.85963(19) 0.5934(4) 0.0471(9) Uani 1 1 d . . .
C5 C 0.3074(5) 0.9254(2) 0.3733(4) 0.0536(11) Uani 1 1 d . . .
C6 C 0.5725(4) 0.87905(18) 0.5035(4) 0.0421(8) Uani 1 1 d . . .
C7 C -0.1478(9) 0.8498(3) 0.7858(7) 0.099(2) Uani 1 1 d . . .
H7C H -0.1276 0.8391 0.8695 0.119 Uiso 1 1 calc R . .
H7D H -0.2492 0.8548 0.7699 0.119 Uiso 1 1 calc R . .
C8 C -0.0750(8) 0.9069(3) 0.7617(6) 0.0894(18) Uani 1 1 d . . .
H8C H -0.1173 0.9393 0.8026 0.107 Uiso 1 1 calc R . .
H8D H 0.0243 0.9045 0.7906 0.107 Uiso 1 1 calc R . .
C9 C -0.0383(16) 0.7682(4) 0.3440(8) 0.146(5) Uani 1 1 d . . .
H9C H 0.0530 0.7509 0.3326 0.176 Uiso 1 1 calc R . .
H9D H -0.1086 0.7460 0.2941 0.176 Uiso 1 1 calc R . .
C10 C -0.0388(15) 0.8225(3) 0.3037(8) 0.130(4) Uani 1 1 d . . .
H10C H -0.1236 0.8277 0.2495 0.156 Uiso 1 1 calc R . .
H10D H 0.0412 0.8268 0.2563 0.156 Uiso 1 1 calc R . .
C11 C 0.4092(7) 1.0949(3) 0.8407(6) 0.0851(18) Uani 1 1 d . . .
H11C H 0.4095 1.0769 0.7619 0.102 Uiso 1 1 calc R . .
H11D H 0.4070 1.1376 0.8310 0.102 Uiso 1 1 calc R . .
C12 C 0.2801(7) 1.0742(3) 0.9009(6) 0.0816(17) Uani 1 1 d . . .
H12C H 0.2716 1.0965 0.9739 0.098 Uiso 1 1 calc R . .
H12D H 0.1949 1.0800 0.8476 0.098 Uiso 1 1 calc R . .
Cl1 Cl -0.3245(10) 0.7309(3) 0.9964(6) 0.202(4) Uani 0.50 1 d PD . .
O1 O -0.307(4) 0.7336(17) 0.8831(18) 0.203(6) Uiso 0.25 1 d PD . .
O1' O -0.379(4) 0.7645(14) 0.906(3) 0.203(6) Uiso 0.25 1 d PD . .
O2 O -0.248(3) 0.7653(13) 1.068(3) 0.203(6) Uiso 0.25 1 d PD . .
O2' O -0.310(4) 0.6757(11) 0.947(3) 0.203(6) Uiso 0.25 1 d PD . .
O3 O -0.322(4) 0.6755(9) 1.037(3) 0.203(6) Uiso 0.25 1 d PD . .
O3' O -0.398(3) 0.7277(16) 1.087(2) 0.203(6) Uiso 0.25 1 d PD . .
O4 O -0.463(2) 0.7490(15) 1.004(4) 0.203(6) Uiso 0.25 1 d PD . .
O4' O -0.193(2) 0.7489(15) 1.033(3) 0.203(6) Uiso 0.25 1 d PD . .
O5 O 0.0868(7) 0.9385(4) 0.0546(5) 0.154(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0291(2) 0.0348(2) 0.0378(2) -0.00095(10) 0.00499(14) -0.00221(10)
Cu1 0.0509(4) 0.0439(3) 0.0678(4) 0.0114(2) 0.0061(3) -0.0040(2)
Cu2 0.0530(5) 0.0763(6) 0.0501(5) 0.0061(4) 0.0019(3) 0.0052(4)
N1 0.076(3) 0.091(3) 0.049(3) -0.003(2) 0.001(2) 0.011(2)
N2 0.048(2) 0.055(2) 0.089(3) 0.001(2) 0.021(2) 0.0101(17)
N3 0.068(3) 0.050(2) 0.108(4) -0.002(2) 0.033(3) -0.014(2)
N4 0.029(2) 0.042(2) 0.035(2) -0.0025(18) 0.0035(16) 0.0025(17)
N5 0.067(3) 0.153(5) 0.046(2) -0.008(3) -0.004(2) -0.040(3)
N6 0.0401(19) 0.050(2) 0.084(3) -0.005(2) 0.0175(18) 0.0045(16)
N7 0.066(3) 0.072(3) 0.078(3) 0.022(2) 0.007(2) 0.003(2)
N8 0.053(2) 0.055(2) 0.080(3) 0.001(2) -0.001(2) -0.0074(19)
N9 0.064(3) 0.042(2) 0.100(4) 0.009(2) 0.022(2) 0.0070(18)
N10 0.049(2) 0.052(2) 0.082(3) 0.019(2) 0.0162(19) 0.0066(17)
N11 0.071(3) 0.090(3) 0.054(2) -0.002(2) 0.009(2) 0.001(2)
N12 0.059(2) 0.101(3) 0.049(2) 0.007(2) 0.0027(18) 0.008(2)
C1 0.045(2) 0.053(2) 0.039(2) 0.0010(17) 0.0057(18) 0.0062(17)
C2 0.039(2) 0.040(2) 0.053(2) 0.0016(17) 0.0052(17) -0.0023(16)
C3 0.038(2) 0.042(2) 0.064(3) -0.0020(19) 0.0160(18) 0.0003(17)
C5 0.042(2) 0.071(3) 0.048(2) -0.003(2) 0.0083(19) -0.014(2)
C6 0.038(2) 0.041(2) 0.048(2) -0.0021(17) 0.0084(16) -0.0088(16)
C7 0.116(6) 0.102(5) 0.085(4) 0.025(4) 0.034(4) 0.017(4)
C8 0.105(5) 0.092(5) 0.071(4) -0.015(3) 0.007(3) -0.007(4)
C9 0.282(15) 0.071(4) 0.095(6) 0.007(4) 0.061(8) 0.020(6)
C10 0.242(13) 0.073(5) 0.082(5) 0.001(4) 0.053(6) -0.004(6)
C11 0.100(5) 0.090(4) 0.065(3) 0.019(3) 0.004(3) 0.016(4)
C12 0.073(4) 0.106(5) 0.066(3) 0.007(3) 0.005(3) 0.028(3)
Cl1 0.308(11) 0.194(7) 0.100(3) 0.014(4) 0.009(5) -0.140(8)
O5 0.111(4) 0.263(10) 0.084(4) 0.026(5) -0.007(3) -0.060(5)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N4 1.7640(4) . ?
Ru1 C2 2.052(4) . ?
Ru1 C1 2.060(4) . ?
Ru1 C6 2.059(4) . ?
Ru1 C5 2.081(5) . ?
Ru1 C3 2.148(4) . ?
Cu1 N7 2.004(5) . ?
Cu1 N10 2.009(4) . ?
Cu1 N8 2.014(5) . ?
Cu1 N9 2.017(4) . ?
Cu2 N12 2.015(4) . ?
Cu2 N12 2.015(4) 3_677 ?
Cu2 N11 2.015(5) 3_677 ?
Cu2 N11 2.015(5) . ?
N1 C1 1.136(6) . ?
N2 C2 1.143(6) . ?
N3 C3 1.142(6) . ?
N4 Ru1 1.7640(4) 3_676 ?
N5 C5 1.128(7) . ?
N6 C6 1.157(5) . ?
N7 C7 1.445(9) . ?
N8 C8 1.469(8) . ?
N9 C9 1.432(9) . ?
N10 C10 1.429(9) . ?
N11 C11 1.475(8) . ?
N12 C12 1.451(9) . ?
C7 C8 1.497(10) . ?
C9 C10 1.307(11) . ?
C11 C12 1.526(9) . ?
Cl1 O3' 1.288(18) . ?
Cl1 O2 1.293(18) . ?
Cl1 O1 1.295(18) . ?
Cl1 O1' 1.328(18) . ?
Cl1 O3 1.328(17) . ?
Cl1 O4' 1.341(18) . ?
Cl1 O2' 1.374(18) . ?
Cl1 O4 1.392(18) . ?
O1 O1' 1.03(4) . ?
O1 O2' 1.49(4) . ?
O1' O4 1.46(4) . ?
O2 O4' 0.78(5) . ?
O2 O3' 1.69(4) . ?
O2' O3 1.02(4) . ?
O3 O3' 1.52(4) . ?
O3' O4 1.17(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
N4 Ru1 C2 92.85(11) . . ?
N4 Ru1 C1 94.01(12) . . ?
C2 Ru1 C1 87.70(17) . . ?
N4 Ru1 C6 94.49(11) . . ?
C2 Ru1 C6 172.06(16) . . ?
C1 Ru1 C6 88.78(17) . . ?
N4 Ru1 C5 92.10(13) . . ?
C2 Ru1 C5 90.65(18) . . ?
C1 Ru1 C5 173.75(17) . . ?
C6 Ru1 C5 92.09(18) . . ?
N4 Ru1 C3 176.49(12) . . ?
C2 Ru1 C3 84.17(15) . . ?
C1 Ru1 C3 87.74(18) . . ?
C6 Ru1 C3 88.58(14) . . ?
C5 Ru1 C3 86.09(18) . . ?
N7 Cu1 N10 173.89(19) . . ?
N7 Cu1 N8 85.0(2) . . ?
N10 Cu1 N8 96.96(18) . . ?
N7 Cu1 N9 94.6(2) . . ?
N10 Cu1 N9 83.39(18) . . ?
N8 Cu1 N9 179.64(19) . . ?
N12 Cu2 N12 180.000(1) . 3_677 ?
N12 Cu2 N11 95.6(2) . 3_677 ?
N12 Cu2 N11 84.4(2) 3_677 3_677 ?
N12 Cu2 N11 84.4(2) . . ?
N12 Cu2 N11 95.6(2) 3_677 . ?
N11 Cu2 N11 180.00(15) 3_677 . ?
Ru1 N4 Ru1 180.000(1) . 3_676 ?
C7 N7 Cu1 108.0(4) . . ?
C8 N8 Cu1 108.4(4) . . ?
C9 N9 Cu1 109.3(4) . . ?
C10 N10 Cu1 109.1(4) . . ?
C11 N11 Cu2 109.5(4) . . ?
C12 N12 Cu2 108.0(4) . . ?
N1 C1 Ru1 178.4(4) . . ?
N2 C2 Ru1 177.3(4) . . ?
N3 C3 Ru1 175.6(5) . . ?
N5 C5 Ru1 176.9(5) . . ?
N6 C6 Ru1 176.1(4) . . ?
N7 C7 C8 110.1(6) . . ?
N8 C8 C7 107.8(6) . . ?
C10 C9 N9 118.2(7) . . ?
C9 C10 N10 118.3(7) . . ?
N11 C11 C12 108.0(5) . . ?
N12 C12 C11 107.5(5) . . ?
O3' Cl1 O2 82(2) . . ?
O3' Cl1 O1 155(2) . . ?
O2 Cl1 O1 117.5(13) . . ?
O3' Cl1 O1' 115.3(13) . . ?
O2 Cl1 O1' 107(2) . . ?
O1 Cl1 O1' 46.1(18) . . ?
O3' Cl1 O3 71.0(18) . . ?
O2 Cl1 O3 111.2(12) . . ?
O1 Cl1 O3 112.3(12) . . ?
O1' Cl1 O3 142(2) . . ?
O3' Cl1 O4' 109.7(12) . . ?
O2 Cl1 O4' 34(2) . . ?
O1 Cl1 O4' 95(2) . . ?
O1' Cl1 O4' 110.2(12) . . ?
O3 Cl1 O4' 101(2) . . ?
O3' Cl1 O2' 110.5(12) . . ?
O2 Cl1 O2' 136(2) . . ?
O1 Cl1 O2' 67.8(18) . . ?
O1' Cl1 O2' 105.0(12) . . ?
O3 Cl1 O2' 44.5(17) . . ?
O4' Cl1 O2' 105.7(12) . . ?
O3' Cl1 O4 51.7(19) . . ?
O2 Cl1 O4 105.7(12) . . ?
O1 Cl1 O4 104.7(12) . . ?
O1' Cl1 O4 64.7(19) . . ?
O3 Cl1 O4 104.1(12) . . ?
O4' Cl1 O4 139(2) . . ?
O2' Cl1 O4 115(2) . . ?
O1' O1 Cl1 68.7(14) . . ?
O1' O1 O2' 116(2) . . ?
Cl1 O1 O2' 58.6(11) . . ?
O1 O1' Cl1 65.2(13) . . ?
O1 O1' O4 117(2) . . ?
Cl1 O1' O4 59.8(12) . . ?
O4' O2 Cl1 76.3(19) . . ?
O4' O2 O3' 116(3) . . ?
Cl1 O2 O3' 48.9(12) . . ?
O3 O2' Cl1 65.4(13) . . ?
O3 O2' O1 119.0(16) . . ?
Cl1 O2' O1 53.6(10) . . ?
O2' O3 Cl1 70.1(14) . . ?
O2' O3 O3' 117(2) . . ?
Cl1 O3 O3' 53.3(11) . . ?
O4 O3' Cl1 68.7(14) . . ?
O4 O3' O3 105(2) . . ?
Cl1 O3' O3 55.7(11) . . ?
O4 O3' O2 95(2) . . ?
Cl1 O3' O2 49.1(12) . . ?
O3 O3' O2 84.4(15) . . ?
O3' O4 Cl1 59.6(11) . . ?
O3' O4 O1' 114.0(16) . . ?
Cl1 O4 O1' 55.6(11) . . ?
O2 O4' Cl1 69.5(16) . . ?

_diffrn_measured_fraction_theta_max    0.980
_diffrn_reflns_theta_full              25.56
_diffrn_measured_fraction_theta_full   0.980
_refine_diff_density_max    1.791
_refine_diff_density_min   -1.319
_refine_diff_density_rms    0.360



data_mar394a
_database_code_CSD 178400
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C50 H160 Cu5 N42 O30 Ru4'
_chemical_formula_sum
'C50 H160 Cu5 N42 O30 Ru4'
_chemical_formula_weight 2552.09
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'Ru' 'Ru' -1.2594 0.8363
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cu' 'Cu' 0.3201 1.2651
'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'
'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'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
_cell_length_a 29.462(6)
_cell_length_b 12.660(2)
_cell_length_c 30.697(6)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 11450(4)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 0
_cell_measurement_theta_min 0
_cell_measurement_theta_max 0
_exptl_crystal_description prism
_exptl_crystal_colour 'dark purple'
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.06
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.457
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 5100
_exptl_absorpt_coefficient_mu 1.499
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details ?
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_wavelength 0.71069
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Marresearch Imaging Plate mar300'
_diffrn_measurement_method Oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 34230
_diffrn_reflns_av_R_equivalents 0.0794
_diffrn_reflns_av_sigmaI/netI 0.1295
_diffrn_reflns_limit_h_min -35
_diffrn_reflns_limit_h_max 35
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -31
_diffrn_reflns_limit_l_max 35
_diffrn_reflns_theta_min 1.38
_diffrn_reflns_theta_max 25.59
_reflns_number_total 8684
_reflns_number_gt 4549
_reflns_threshold_expression >2sigma(I)
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material 'WinGX publication routines (Farrugia, 1999)'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 8684
_refine_ls_number_parameters 517
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.1145
_refine_ls_R_factor_gt 0.0556
_refine_ls_wR_factor_ref 0.1691
_refine_ls_wR_factor_gt 0.1487
_refine_ls_goodness_of_fit_ref 0.914
_refine_ls_restrained_S_all 0.914
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
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 0.09150(2) 0.49183(4) 0.65279(2) 0.0425(2) Uani 1 1 d . . .
Ru2 Ru 0.11855(2) 0.76051(4) 0.63591(3) 0.0463(2) Uani 1 1 d . . .
Cu1 Cu -0.01629(4) 0.64232(7) 0.77674(4) 0.0583(3) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0614(5) Uani 1 2 d S . .
Cu3 Cu 0.27670(4) 0.61269(8) 0.58706(5) 0.0794(5) Uani 1 1 d . . .
N1 N 0.0106(3) 0.5412(6) 0.7205(3) 0.073(3) Uani 1 1 d . . .
N2 N 0.0182(3) 0.5059(6) 0.5768(3) 0.088(3) Uani 1 1 d . . .
N3 N 0.1696(3) 0.4136(5) 0.5870(3) 0.062(2) Uani 1 1 d . . .
N4 N 0.1507(3) 0.4349(7) 0.7377(3) 0.085(3) Uani 1 1 d . . .
N5 N 0.0646(3) 0.2414(6) 0.6528(3) 0.091(3) Uani 1 1 d . . .
N6 N 0.2139(3) 0.7139(6) 0.5887(3) 0.070(2) Uani 1 1 d . . .
N7 N 0.1766(3) 0.8093(7) 0.7213(4) 0.085(3) Uani 1 1 d . . .
N8 N 0.0264(3) 0.8340(5) 0.6822(3) 0.068(2) Uani 1 1 d . . .
N9 N 0.0683(3) 0.7663(6) 0.5454(4) 0.088(3) Uani 1 1 d . . .
N10 N 0.1293(3) 1.0114(6) 0.6149(4) 0.095(3) Uani 1 1 d . . .
N11 N 0.10710(19) 0.6265(4) 0.6462(2) 0.0436(18) Uani 1 1 d . . .
N12 N 0.0144(3) 0.5578(5) 0.8252(3) 0.070(2) Uani 1 1 d . . .
N13 N 0.0351(3) 0.7524(5) 0.7802(3) 0.074(2) Uani 1 1 d . . .
N14 N -0.0737(2) 0.5520(5) 0.7840(3) 0.066(2) Uani 1 1 d . . .
N15 N -0.0513(3) 0.7498(5) 0.7398(3) 0.067(2) Uani 1 1 d . . .
N16 N 0.0282(3) 0.3517(5) 0.4936(3) 0.079(3) Uani 1 1 d . . .
N17 N 0.0592(3) 0.5765(6) 0.4823(3) 0.082(3) Uani 1 1 d . . .
N18 N 0.2540(4) 0.5101(8) 0.5416(4) 0.115(4) Uani 1 1 d . . .
N19 N 0.3125(3) 0.6930(7) 0.5411(4) 0.086(3) Uani 1 1 d . . .
N20 N 0.2595(3) 0.5023(6) 0.6332(4) 0.082(3) Uani 1 1 d . . .
N21 N 0.3094(3) 0.6969(5) 0.6340(4) 0.077(3) Uani 1 1 d . . .
C1 C 0.0390(3) 0.5219(6) 0.6960(3) 0.052(2) Uani 1 1 d . . .
C2 C 0.0454(3) 0.5020(6) 0.6037(4) 0.056(2) Uani 1 1 d . . .
C3 C 0.1419(3) 0.4435(6) 0.6108(3) 0.046(2) Uani 1 1 d . . .
C4 C 0.1309(3) 0.4571(6) 0.7065(4) 0.057(3) Uani 1 1 d . . .
C5 C 0.0730(3) 0.3279(7) 0.6533(3) 0.059(3) Uani 1 1 d . . .
C6 C 0.1791(3) 0.7319(6) 0.6048(3) 0.055(2) Uani 1 1 d . . .
C7 C 0.1550(3) 0.7889(6) 0.6907(4) 0.059(3) Uani 1 1 d . . .
C8 C 0.0597(3) 0.8044(6) 0.6659(3) 0.055(3) Uani 1 1 d . . .
C9 C 0.0867(3) 0.7609(6) 0.5776(4) 0.059(3) Uani 1 1 d . . .
C10 C 0.1275(3) 0.9233(7) 0.6225(3) 0.062(3) Uani 1 1 d . . .
C11 C 0.0635(4) 0.5363(8) 0.8208(4) 0.093(4) Uani 1 1 d . . .
H11A H 0.0686 0.4966 0.7943 0.111 Uiso 1 1 calc R . .
H11B H 0.0732 0.4929 0.8451 0.111 Uiso 1 1 calc R . .
C12 C 0.0921(4) 0.6363(9) 0.8197(4) 0.093(4) Uani 1 1 d . . .
H12A H 0.0870 0.6752 0.8465 0.111 Uiso 1 1 calc R . .
H12B H 0.1238 0.6163 0.8190 0.111 Uiso 1 1 calc R . .
C13 C 0.0826(4) 0.7076(9) 0.7821(4) 0.100(4) Uani 1 1 d . . .
H13A H 0.0883 0.6689 0.7554 0.120 Uiso 1 1 calc R . .
H13B H 0.1040 0.7660 0.7831 0.120 Uiso 1 1 calc R . .
C14 C -0.1028(3) 0.5358(7) 0.7442(4) 0.083(3) Uani 1 1 d . . .
H14A H -0.0851 0.5004 0.7219 0.099 Uiso 1 1 calc R . .
H14B H -0.1281 0.4904 0.7517 0.099 Uiso 1 1 calc R . .
C15 C -0.1203(4) 0.6366(9) 0.7266(4) 0.096(4) Uani 1 1 d . . .
H15A H -0.1364 0.6736 0.7496 0.115 Uiso 1 1 calc R . .
H15B H -0.1419 0.6212 0.7037 0.115 Uiso 1 1 calc R . .
C16 C -0.0836(4) 0.7091(9) 0.7085(4) 0.095(4) Uani 1 1 d . . .
H16A H -0.0670 0.6707 0.6863 0.115 Uiso 1 1 calc R . .
H16B H -0.0983 0.7685 0.6944 0.115 Uiso 1 1 calc R . .
C17 C 0.0782(5) 0.3441(9) 0.5017(5) 0.120(5) Uani 1 1 d . . .
H17A H 0.0835 0.3546 0.5326 0.144 Uiso 1 1 calc R . .
H17B H 0.0879 0.2729 0.4946 0.144 Uiso 1 1 calc R . .
C18 C 0.1073(4) 0.4188(13) 0.4774(6) 0.136(6) Uani 1 1 d . . .
H18A H 0.1387 0.3973 0.4807 0.164 Uiso 1 1 calc R . .
H18B H 0.0997 0.4144 0.4467 0.164 Uiso 1 1 calc R . .
C19 C 0.1028(4) 0.5266(10) 0.4913(6) 0.129(6) Uani 1 1 d . . .
H19A H 0.1264 0.5678 0.4772 0.155 Uiso 1 1 calc R . .
H19B H 0.1083 0.5296 0.5224 0.155 Uiso 1 1 calc R . .
C20 C 0.2361(5) 0.5568(12) 0.5012(5) 0.134(6) Uani 1 1 d . . .
H20A H 0.2102 0.6010 0.5084 0.160 Uiso 1 1 calc R . .
H20B H 0.2253 0.5004 0.4825 0.160 Uiso 1 1 calc R . .
C21 C 0.2709(4) 0.6234(10) 0.4758(5) 0.124(5) Uani 1 1 d . . .
H21A H 0.2962 0.5788 0.4676 0.149 Uiso 1 1 calc R . .
H21B H 0.2568 0.6494 0.4493 0.149 Uiso 1 1 calc R . .
C22 C 0.2885(5) 0.7162(9) 0.5018(5) 0.123(5) Uani 1 1 d . . .
H22A H 0.3085 0.7569 0.4831 0.148 Uiso 1 1 calc R . .
H22B H 0.2629 0.7611 0.5091 0.148 Uiso 1 1 calc R . .
C23 C 0.2440(4) 0.5382(9) 0.6746(5) 0.101(4) Uani 1 1 d . . .
H23A H 0.2374 0.4774 0.6927 0.122 Uiso 1 1 calc R . .
H23B H 0.2160 0.5772 0.6706 0.122 Uiso 1 1 calc R . .
C24 C 0.2780(4) 0.6086(8) 0.6983(5) 0.101(4) Uani 1 1 d . . .
H24A H 0.2665 0.6237 0.7273 0.122 Uiso 1 1 calc R . .
H24B H 0.3063 0.5702 0.7017 0.122 Uiso 1 1 calc R . .
C25 C 0.2875(4) 0.7107(7) 0.6757(4) 0.084(4) Uani 1 1 d . . .
H25A H 0.2592 0.7483 0.6715 0.101 Uiso 1 1 calc R . .
H25B H 0.3068 0.7539 0.6941 0.101 Uiso 1 1 calc R . .
O1 O 0.2138(3) 0.8227(8) 0.8060(4) 0.150(4) Uiso 1 1 d . . .
O2 O 0.2213(5) 0.6267(9) 0.8543(5) 0.205(6) Uiso 1 1 d . . .
O3 O 0.0563(3) 0.8929(7) 0.8644(3) 0.132(3) Uiso 1 1 d . . .
O4 O 0.1995(4) 0.4205(8) 0.8164(4) 0.162(4) Uiso 1 1 d . . .
O5 O 0.1532(4) 0.5876(8) 0.3700(4) 0.154(4) Uiso 1 1 d . . .
O6 O 0.1943(4) 0.3932(9) 0.3942(4) 0.183(5) Uiso 1 1 d . . .
O7 O 0.3310(4) 0.3709(8) 0.5068(4) 0.173(4) Uiso 1 1 d . . .
O8 O 0.3311(5) 0.2843(12) 0.4232(6) 0.247(7) Uiso 1 1 d . . .
O9 O 0.1472(5) 0.1938(13) 0.3875(5) 0.237(7) Uiso 1 1 d . . .
O10 O 0.0191(6) 0.7291(12) 0.9218(6) 0.259(7) Uiso 1 1 d . . .
O11 O 0.3870(7) 0.5611(16) 0.4953(7) 0.300(9) Uiso 1 1 d . . .
O12 O 0.0395(9) 0.2264(18) 0.4006(8) 0.387(13) Uiso 1 1 d . . .
O13 O -0.0459(7) 0.6211(14) 0.9309(7) 0.310(9) Uiso 1 1 d . . .
O14 O 0.0857(9) 0.645(2) 0.9564(10) 0.448(16) Uiso 1 1 d . . .
O15 O -0.0032(8) 0.942(2) 0.5490(9) 0.381(12) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0392(4) 0.0318(3) 0.0566(5) -0.0024(3) 0.0020(3) 0.0013(3)
Ru2 0.0391(4) 0.0318(3) 0.0679(6) -0.0052(3) 0.0032(4) -0.0009(3)
Cu1 0.0603(7) 0.0439(6) 0.0706(9) 0.0005(5) 0.0105(6) -0.0026(5)
Cu2 0.0512(9) 0.0564(9) 0.0767(13) 0.0016(8) -0.0059(9) 0.0031(7)
Cu3 0.0498(7) 0.0492(6) 0.1391(14) -0.0215(7) 0.0236(8) -0.0108(5)
N1 0.068(6) 0.073(5) 0.077(7) -0.013(4) 0.026(5) -0.001(4)
N2 0.082(7) 0.069(5) 0.112(9) 0.014(5) -0.041(6) -0.006(5)
N3 0.049(5) 0.046(4) 0.092(7) -0.006(4) 0.009(5) -0.002(3)
N4 0.069(6) 0.103(7) 0.085(8) 0.005(6) -0.015(6) 0.011(5)
N5 0.131(8) 0.033(4) 0.109(8) -0.004(4) 0.022(6) -0.019(4)
N6 0.055(5) 0.071(5) 0.085(7) -0.007(4) 0.009(5) 0.002(4)
N7 0.063(6) 0.089(6) 0.103(9) -0.015(6) -0.006(6) 0.001(5)
N8 0.069(6) 0.042(4) 0.094(7) -0.004(4) 0.015(5) 0.005(4)
N9 0.113(8) 0.060(5) 0.090(8) -0.004(5) -0.018(7) -0.011(5)
N10 0.069(6) 0.053(5) 0.163(11) 0.008(5) 0.000(6) -0.009(4)
N11 0.035(4) 0.033(3) 0.063(6) -0.009(3) 0.001(3) 0.004(2)
N12 0.066(6) 0.056(4) 0.086(7) 0.007(4) -0.002(5) 0.000(4)
N13 0.056(5) 0.065(5) 0.100(7) -0.001(4) 0.002(5) -0.013(4)
N14 0.054(5) 0.052(4) 0.094(7) 0.018(4) 0.008(5) -0.002(3)
N15 0.058(5) 0.053(4) 0.090(7) 0.010(4) -0.001(5) 0.004(4)
N16 0.062(5) 0.060(5) 0.114(8) -0.006(5) -0.014(5) 0.013(4)
N17 0.043(5) 0.101(6) 0.103(8) 0.007(5) -0.008(5) -0.010(4)
N18 0.118(9) 0.090(7) 0.137(11) -0.036(7) 0.044(8) -0.055(6)
N19 0.067(6) 0.081(6) 0.111(9) -0.020(6) 0.020(6) -0.017(5)
N20 0.063(6) 0.050(5) 0.133(9) -0.003(5) -0.006(6) -0.005(4)
N21 0.053(5) 0.050(4) 0.129(9) 0.000(5) -0.008(6) -0.011(4)
C1 0.056(6) 0.040(4) 0.059(7) -0.006(4) -0.009(5) 0.000(4)
C2 0.048(5) 0.046(5) 0.073(8) 0.006(5) 0.004(5) -0.006(4)
C3 0.045(5) 0.037(4) 0.055(7) 0.001(4) -0.002(5) 0.001(4)
C4 0.036(5) 0.052(5) 0.085(9) -0.009(5) 0.009(5) 0.003(4)
C5 0.066(6) 0.050(5) 0.061(7) 0.003(4) 0.017(5) -0.002(4)
C6 0.051(6) 0.043(5) 0.071(8) -0.004(4) -0.006(5) 0.001(4)
C7 0.038(5) 0.055(5) 0.084(9) -0.014(5) -0.001(5) 0.000(4)
C8 0.064(6) 0.027(4) 0.075(8) -0.004(4) -0.002(6) -0.001(4)
C9 0.059(6) 0.040(5) 0.078(8) -0.005(5) -0.004(6) -0.005(4)
C10 0.057(6) 0.040(5) 0.088(9) -0.003(5) 0.004(5) -0.006(4)
C11 0.095(9) 0.072(7) 0.112(11) -0.011(6) -0.009(8) 0.007(6)
C12 0.071(8) 0.094(8) 0.113(11) -0.005(8) -0.013(7) 0.007(6)
C13 0.088(9) 0.107(9) 0.104(11) -0.016(8) 0.018(8) -0.049(7)
C14 0.067(7) 0.059(6) 0.123(11) 0.000(6) 0.003(7) -0.012(5)
C15 0.068(7) 0.098(8) 0.121(12) 0.017(7) -0.012(7) -0.019(6)
C16 0.084(9) 0.101(8) 0.102(11) 0.042(7) 0.003(8) 0.007(6)
C17 0.118(11) 0.080(8) 0.163(15) 0.006(9) -0.011(11) 0.032(7)
C18 0.084(10) 0.143(13) 0.182(18) -0.027(12) 0.035(10) 0.036(9)
C19 0.064(9) 0.120(11) 0.204(18) 0.010(11) 0.001(10) -0.004(7)
C20 0.112(12) 0.129(12) 0.160(18) -0.069(12) 0.029(12) -0.051(9)
C21 0.109(11) 0.132(11) 0.132(14) -0.023(9) 0.027(9) -0.041(9)
C22 0.123(12) 0.091(9) 0.156(16) -0.027(10) 0.053(11) -0.042(8)
C23 0.074(8) 0.080(8) 0.150(14) 0.033(8) -0.020(9) -0.030(6)
C24 0.082(8) 0.083(8) 0.139(13) 0.020(7) -0.013(8) -0.001(6)
C25 0.074(8) 0.055(6) 0.123(12) -0.014(6) -0.023(8) 0.000(5)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N11 1.778(6) . ?
Ru1 C2 2.034(11) . ?
Ru1 C3 2.059(10) . ?
Ru1 C4 2.062(12) . ?
Ru1 C1 2.072(10) . ?
Ru1 C5 2.145(9) . ?
Ru2 N11 1.758(6) . ?
Ru2 C9 2.022(12) . ?
Ru2 C7 2.028(11) . ?
Ru2 C8 2.039(10) . ?
Ru2 C6 2.056(10) . ?
Ru2 C10 2.118(9) . ?
Cu1 N12 2.043(8) . ?
Cu1 N15 2.050(7) . ?
Cu1 N14 2.054(7) . ?
Cu1 N13 2.060(7) . ?
Cu1 N1 2.291(8) . ?
Cu2 N16 2.063(7) 5_566 ?
Cu2 N16 2.063(7) . ?
Cu2 N17 2.068(8) 5_566 ?
Cu2 N17 2.068(8) . ?
Cu2 N2 2.419(10) 5_566 ?
Cu2 N2 2.419(10) . ?
Cu3 N18 2.019(11) . ?
Cu3 N19 2.033(10) . ?
Cu3 N21 2.035(9) . ?
Cu3 N20 2.053(9) . ?
Cu3 N6 2.251(8) . ?
N1 C1 1.151(10) . ?
N2 C2 1.152(11) . ?
N3 C3 1.159(10) . ?
N4 C4 1.157(12) . ?
N5 C5 1.122(10) . ?
N6 C6 1.160(10) . ?
N7 C7 1.164(11) . ?
N8 C8 1.165(10) . ?
N9 C9 1.129(12) . ?
N10 C10 1.141(10) . ?
N12 C11 1.476(12) . ?
N13 C13 1.512(14) . ?
N14 C14 1.504(13) . ?
N15 C16 1.446(13) . ?
N16 C17 1.498(14) . ?
N17 C19 1.459(13) . ?
N18 C20 1.473(17) . ?
N19 C22 1.427(16) . ?
N20 C23 1.424(15) . ?
N21 C25 1.444(13) . ?
C11 C12 1.520(14) . ?
C12 C13 1.493(15) . ?
C14 C15 1.480(13) . ?
C15 C16 1.523(13) . ?
C17 C18 1.477(17) . ?
C18 C19 1.435(17) . ?
C20 C21 1.539(17) . ?
C21 C22 1.512(16) . ?
C23 C24 1.526(15) . ?
C24 C25 1.494(13) . ?
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
N11 Ru1 C2 91.6(3) . . ?
N11 Ru1 C3 91.6(3) . . ?
C2 Ru1 C3 92.0(4) . . ?
N11 Ru1 C4 98.6(3) . . ?
C2 Ru1 C4 169.0(3) . . ?
C3 Ru1 C4 91.8(3) . . ?
N11 Ru1 C1 95.1(3) . . ?
C2 Ru1 C1 87.9(4) . . ?
C3 Ru1 C1 173.3(3) . . ?
C4 Ru1 C1 87.0(4) . . ?
N11 Ru1 C5 173.9(3) . . ?
C2 Ru1 C5 84.1(3) . . ?
C3 Ru1 C5 84.3(3) . . ?
C4 Ru1 C5 86.0(3) . . ?
C1 Ru1 C5 89.1(3) . . ?
N11 Ru2 C9 94.2(3) . . ?
N11 Ru2 C7 97.1(3) . . ?
C9 Ru2 C7 168.6(3) . . ?
N11 Ru2 C8 91.1(3) . . ?
C9 Ru2 C8 90.2(4) . . ?
C7 Ru2 C8 91.6(4) . . ?
N11 Ru2 C6 94.6(3) . . ?
C9 Ru2 C6 89.5(4) . . ?
C7 Ru2 C6 87.5(4) . . ?
C8 Ru2 C6 174.3(3) . . ?
N11 Ru2 C10 176.0(3) . . ?
C9 Ru2 C10 83.3(4) . . ?
C7 Ru2 C10 85.6(4) . . ?
C8 Ru2 C10 85.9(3) . . ?
C6 Ru2 C10 88.4(3) . . ?
N12 Cu1 N15 166.7(3) . . ?
N12 Cu1 N14 89.7(3) . . ?
N15 Cu1 N14 90.8(3) . . ?
N12 Cu1 N13 89.5(3) . . ?
N15 Cu1 N13 87.1(3) . . ?
N14 Cu1 N13 167.5(3) . . ?
N12 Cu1 N1 95.9(3) . . ?
N15 Cu1 N1 97.3(3) . . ?
N14 Cu1 N1 93.2(3) . . ?
N13 Cu1 N1 99.3(3) . . ?
N16 Cu2 N16 180.0(5) 5_566 . ?
N16 Cu2 N17 93.6(3) 5_566 5_566 ?
N16 Cu2 N17 86.4(3) . 5_566 ?
N16 Cu2 N17 86.4(3) 5_566 . ?
N16 Cu2 N17 93.6(3) . . ?
N17 Cu2 N17 180.0(6) 5_566 . ?
N16 Cu2 N2 91.8(3) 5_566 5_566 ?
N16 Cu2 N2 88.2(3) . 5_566 ?
N17 Cu2 N2 93.2(3) 5_566 5_566 ?
N17 Cu2 N2 86.8(3) . 5_566 ?
N16 Cu2 N2 88.2(3) 5_566 . ?
N16 Cu2 N2 91.8(3) . . ?
N17 Cu2 N2 86.8(3) 5_566 . ?
N17 Cu2 N2 93.2(3) . . ?
N2 Cu2 N2 180.000(1) 5_566 . ?
N18 Cu3 N19 90.8(4) . . ?
N18 Cu3 N21 169.3(4) . . ?
N19 Cu3 N21 89.1(4) . . ?
N18 Cu3 N20 87.5(4) . . ?
N19 Cu3 N20 161.2(4) . . ?
N21 Cu3 N20 89.2(4) . . ?
N18 Cu3 N6 96.3(4) . . ?
N19 Cu3 N6 99.0(3) . . ?
N21 Cu3 N6 94.3(3) . . ?
N20 Cu3 N6 99.7(3) . . ?
C1 N1 Cu1 149.6(7) . . ?
C2 N2 Cu2 148.3(9) . . ?
C6 N6 Cu3 148.0(8) . . ?
Ru2 N11 Ru1 174.6(4) . . ?
C11 N12 Cu1 117.7(7) . . ?
C13 N13 Cu1 115.5(6) . . ?
C14 N14 Cu1 117.2(6) . . ?
C16 N15 Cu1 117.5(6) . . ?
C17 N16 Cu2 116.0(6) . . ?
C19 N17 Cu2 119.3(7) . . ?
C20 N18 Cu3 116.3(8) . . ?
C22 N19 Cu3 115.7(7) . . ?
C23 N20 Cu3 118.5(6) . . ?
C25 N21 Cu3 118.7(6) . . ?
N1 C1 Ru1 177.9(8) . . ?
N2 C2 Ru1 177.5(9) . . ?
N3 C3 Ru1 178.0(7) . . ?
N4 C4 Ru1 175.9(9) . . ?
N5 C5 Ru1 177.7(9) . . ?
N6 C6 Ru2 177.3(9) . . ?
N7 C7 Ru2 177.0(9) . . ?
N8 C8 Ru2 176.9(7) . . ?
N9 C9 Ru2 176.5(9) . . ?
N10 C10 Ru2 175.4(8) . . ?
N12 C11 C12 113.1(8) . . ?
C13 C12 C11 114.7(10) . . ?
C12 C13 N13 115.3(9) . . ?
C15 C14 N14 112.2(8) . . ?
C14 C15 C16 113.9(9) . . ?
N15 C16 C15 116.0(10) . . ?
C18 C17 N16 116.5(11) . . ?
C19 C18 C17 114.0(12) . . ?
C18 C19 N17 115.8(11) . . ?
N18 C20 C21 114.0(12) . . ?
C22 C21 C20 112.8(12) . . ?
N19 C22 C21 117.1(12) . . ?
N20 C23 C24 113.8(10) . . ?
C25 C24 C23 113.9(10) . . ?
N21 C25 C24 113.1(9) . . ?
_diffrn_measured_fraction_theta_max 0.806
_diffrn_reflns_theta_full 25.59
_diffrn_measured_fraction_theta_full 0.806
_refine_diff_density_max 1.151
_refine_diff_density_min -0.718
_refine_diff_density_rms 0.188