#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:51:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178827 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/81/4108131.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4108131
loop_
_publ_author_name
'Caixia Yin'
'Gin-Chen Huang'
'Ching-Kuo Kuo'
'Ming-Dung Fu'
'Hao-Cheng Lu'
'Jhih-Hong Ke'
'Kai-Neng Shih'
'Yi-Lin Huang'
'Gene-Hsiang Lee'
'Chen-Yu Yeh'
'Chun-hsien Chen'
'Shie-Ming Peng'
_publ_section_title
;
 Extended Metal-Atom Chains with an Inert Second Row Transition Metal:
 [Ru5(μ5-tpda)4X2] (tpda2-= tripyridyldiamido dianion, X = Cl and NCS)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10090
_journal_page_last               10092
_journal_paper_doi               10.1021/ja8016818
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C100 H116 Cl29 N20 O16 Ru9'
_chemical_formula_weight         3791.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.697(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.6686(7)
_cell_length_b                   27.6614(12)
_cell_length_c                   11.7069(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     7013.8(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35915
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       plate
_exptl_crystal_F_000             3746
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.364
_refine_diff_density_min         -2.430
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8220
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0947P)²+78.7498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                5833
_reflns_number_total             8220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8016818-file003.cif
_cod_data_source_block           ic10696
_cod_database_code               4108131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.17915(3) 0.0000 -0.19727(5) 0.02571(18) Uani 1 2 d S . .
Ru2 Ru 0.08879(3) 0.0000 -0.10025(6) 0.02774(18) Uani 1 2 d S . .
Ru3 Ru 0.0000 0.0000 0.0000 0.0248(2) Uani 1 4 d S . .
Cl1 Cl 0.27894(10) 0.0000 -0.30644(19) 0.0366(5) Uani 1 2 d S . .
N1 N 0.2132(7) 0.0462(6) -0.0697(12) 0.026(3) Uani 0.50 1 d P . .
N2 N 0.1346(4) 0.0208(4) 0.0457(8) 0.030(2) Uani 0.50 1 d P . .
N3 N 0.0506(3) 0.0000 0.1529(6) 0.0272(15) Uani 1 2 d S . .
N4 N -0.0392(4) 0.0230(4) 0.2419(8) 0.030(2) Uani 0.50 1 d P . .
N5 N -0.1341(8) 0.0472(6) 0.3169(13) 0.024(3) Uani 0.50 1 d P . .
N6 N 0.0000 0.0750(3) 0.0000 0.0287(15) Uani 1 2 d S . .
N7 N 0.0717(4) 0.0688(4) -0.1427(8) 0.028(2) Uani 0.50 1 d P . .
N1' N 0.2058(7) 0.0624(6) -0.1009(12) 0.028(3) Uani 0.50 1 d P I .
N5' N -0.1429(8) 0.0604(6) 0.2840(14) 0.027(3) Uani 0.50 1 d P . .
N7' N 0.1026(5) 0.0716(4) -0.0534(9) 0.031(2) Uani 0.50 1 d P I .
C1 C 0.2629(3) 0.0764(3) -0.0893(5) 0.0359(14) Uani 1 1 d . I .
H1A H 0.2851 0.0714 -0.1570 0.043 Uiso 0.50 1 d P A 1
H1'A H 0.2933 0.0603 -0.1319 0.043 Uiso 0.50 1 d P B 2
C2 C 0.2822(3) 0.1132(3) -0.0193(6) 0.0436(17) Uani 1 1 d . . .
H2A H 0.3173 0.1325 -0.0359 0.052 Uiso 0.50 1 d P C 1
H2'A H 0.3248 0.1219 -0.0171 0.052 Uiso 0.50 1 d P D 2
C6 C 0.1121(5) 0.0105(4) 0.1523(9) 0.024(3) Uani 0.50 1 d P . .
C7 C 0.1475(5) 0.0093(6) 0.2542(10) 0.032(5) Uani 0.50 1 d P . .
H7A H 0.1919 0.0115 0.2522 0.038 Uiso 0.50 1 d P . .
C8 C 0.1188(4) 0.0000 0.3542(8) 0.038(2) Uani 1 2 d S . .
H8A H 0.1423 0.0000 0.4237 0.046 Uiso 1 2 d S . .
C9 C 0.0577(6) 0.0114(4) 0.3563(9) 0.035(4) Uani 0.50 1 d P . .
H9A H 0.0371 0.0146 0.4282 0.043 Uiso 0.50 1 d P . .
C10 C 0.0229(5) 0.0134(4) 0.2533(10) 0.030(3) Uani 0.50 1 d P . .
C14 C -0.1402(3) 0.1083(3) 0.4577(6) 0.0397(15) Uani 1 1 d . . .
H14A H -0.1652 0.1269 0.5066 0.048 Uiso 0.50 1 calc PR E 1
H14B H -0.1582 0.1169 0.5279 0.048 Uiso 0.50 1 d PR E 2
C15 C -0.1661(3) 0.0735(3) 0.3885(5) 0.0346(14) Uani 1 1 d . . .
H15A H -0.2094 0.0684 0.3919 0.042 Uiso 0.50 1 d P F 1
H15B H -0.2027 0.0582 0.4126 0.042 Uiso 0.50 1 d P G 2
C16 C 0.0000 0.1744(4) 0.0000 0.037(2) Uani 1 2 d S . .
H16A H 0.0000 0.2087 0.0000 0.045 Uiso 0.50 2 calc SPR H 1
H16B H 0.0000 0.2087 0.0000 0.045 Uiso 0.50 2 d SPR H 2
C3 C 0.2466(10) 0.1214(7) 0.0827(15) 0.034(4) Uani 0.50 1 d P I 1
H3A H 0.2548 0.1482 0.1313 0.040 Uiso 0.50 1 calc PR I 1
C4 C 0.2003(6) 0.0887(5) 0.1062(11) 0.037(3) Uani 0.50 1 d P I 1
H4A H 0.1792 0.0918 0.1759 0.044 Uiso 0.50 1 calc PR I 1
C5 C 0.1836(5) 0.0517(5) 0.0325(10) 0.028(2) Uani 0.50 1 d P I 1
C11 C -0.0705(6) 0.0524(5) 0.3181(10) 0.031(3) Uani 0.50 1 d P I 1
C12 C -0.0422(6) 0.0884(5) 0.3859(11) 0.035(3) Uani 0.50 1 d P I 1
H12A H 0.0011 0.0930 0.3827 0.041 Uiso 0.50 1 calc PR I 1
C13 C -0.0755(10) 0.1164(8) 0.455(2) 0.044(5) Uani 0.50 1 d P I 1
H13A H -0.0563 0.1408 0.5014 0.053 Uiso 0.50 1 calc PR I 1
C17 C 0.0364(6) 0.0970(5) -0.0716(13) 0.025(3) Uani 0.50 1 d P I 1
C18 C 0.0401(11) 0.1490(8) -0.0721(13) 0.032(5) Uani 0.50 1 d P I 1
H18A H 0.0682 0.1656 -0.1189 0.038 Uiso 0.50 1 calc PR I 1
C3' C 0.2441(11) 0.1366(9) 0.0451(17) 0.043(5) Uani 0.50 1 d P I 2
H3'A H 0.2582 0.1615 0.0954 0.052 Uiso 0.50 1 calc PR I 2
C4' C 0.1820(6) 0.1238(5) 0.0371(11) 0.040(3) Uani 0.50 1 d P I 2
H4'A H 0.1528 0.1397 0.0832 0.048 Uiso 0.50 1 calc PR I 2
C5' C 0.1630(5) 0.0878(5) -0.0385(11) 0.030(3) Uani 0.50 1 d P I 2
C11' C -0.0935(5) 0.0843(4) 0.2471(10) 0.026(2) Uani 0.50 1 d P . 2
C12' C -0.0633(6) 0.1196(5) 0.3150(10) 0.032(3) Uani 0.50 1 d P I 2
H12B H -0.0274 0.1355 0.2894 0.038 Uiso 0.50 1 calc PR I 2
C13' C -0.0881(10) 0.1307(9) 0.4231(17) 0.041(5) Uani 0.50 1 d P I 2
H13B H -0.0681 0.1538 0.4713 0.049 Uiso 0.50 1 calc PR I 2
C17' C 0.0536(7) 0.1020(7) -0.0264(14) 0.034(4) Uani 0.50 1 d P I 2
C18' C 0.0508(10) 0.1503(9) -0.0302(14) 0.034(5) Uani 0.50 1 d P I 2
H18B H 0.0856 0.1679 -0.0549 0.041 Uiso 0.50 1 calc PR I 2
Ru4 Ru 0.0000 0.32433(3) 0.5000 0.03208(19) Uani 1 2 d S . .
Ru5 Ru 0.0000 0.40690(3) 0.5000 0.03195(19) Uani 1 2 d S . .
Cl2 Cl 0.0000 0.23457(10) 0.5000 0.0599(8) Uani 1 2 d S . .
Cl3 Cl 0.0000 0.5000 0.5000 0.0494(9) Uani 1 4 d S . .
O1 O 0.08521(19) 0.32549(17) 0.4308(4) 0.0374(10) Uani 1 1 d . . .
O2 O 0.0851(2) 0.40634(17) 0.4318(4) 0.0390(11) Uani 1 1 d . . .
O3 O -0.0397(2) 0.32511(18) 0.3402(4) 0.0408(11) Uani 1 1 d . . .
O4 O -0.0391(2) 0.40595(18) 0.3418(4) 0.0411(11) Uani 1 1 d . . .
C19 C 0.1101(3) 0.3663(3) 0.4109(6) 0.0401(16) Uani 1 1 d . . .
C20 C 0.1734(4) 0.3656(3) 0.3620(9) 0.061(2) Uani 1 1 d . . .
H20A H 0.1876 0.3988 0.3509 0.091 Uiso 1 1 calc R . .
H20B H 0.1717 0.3487 0.2883 0.091 Uiso 1 1 calc R . .
H20C H 0.2020 0.3487 0.4147 0.091 Uiso 1 1 calc R . .
C21 C -0.0515(3) 0.3657(3) 0.2937(6) 0.0414(16) Uani 1 1 d . . .
C22 C -0.0819(4) 0.3658(4) 0.1777(7) 0.063(2) Uani 1 1 d . . .
H22A H -0.0882 0.3325 0.1517 0.094 Uiso 1 1 calc R . .
H22B H -0.0556 0.3829 0.1242 0.094 Uiso 1 1 calc R . .
H22C H -0.1219 0.3823 0.1811 0.094 Uiso 1 1 calc R . .
C23 C 0.3619(5) 0.2673(5) 0.2849(11) 0.091(4) Uani 1 1 d . . .
H23A H 0.3788 0.2387 0.2456 0.109 Uiso 1 1 calc R . .
H23B H 0.3968 0.2890 0.3057 0.109 Uiso 1 1 calc R . .
C24 C 0.3319(4) 0.2514(4) 0.3898(9) 0.071(3) Uani 1 1 d . . .
H24A H 0.3109 0.2794 0.4244 0.085 Uiso 1 1 calc R . .
H24B H 0.3639 0.2399 0.4454 0.085 Uiso 1 1 calc R . .
Cl4 Cl 0.31082(14) 0.29771(17) 0.1910(3) 0.1192(14) Uani 1 1 d . . .
Cl5 Cl 0.2779(2) 0.20515(16) 0.3644(3) 0.1340(17) Uani 1 1 d . . .
C25 C 0.0845(8) 0.2270(4) 0.2390(16) 0.156(7) Uiso 1 1 d D . .
H25A H 0.0407 0.2249 0.2129 0.187 Uiso 1 1 calc R . .
H25B H 0.0867 0.2492 0.3054 0.187 Uiso 1 1 calc R . .
C26 C 0.1212(9) 0.2484(6) 0.1445(18) 0.206(10) Uiso 1 1 d D . .
H26A H 0.1239 0.2252 0.0803 0.248 Uiso 1 1 calc R . .
H26B H 0.1636 0.2562 0.1725 0.248 Uiso 1 1 calc R . .
Cl6 Cl 0.10885(19) 0.16979(12) 0.2838(3) 0.1031(11) Uani 1 1 d D . .
Cl7 Cl 0.0834(3) 0.2999(2) 0.1008(5) 0.204(3) Uani 1 1 d D . .
C27 C 0.3341(8) 0.0177(7) 0.4050(14) 0.060(5) Uani 0.50 1 d P . .
H27A H 0.3644 0.0247 0.4664 0.072 Uiso 0.50 1 d P . .
H27B H 0.3088 -0.0086 0.4349 0.072 Uiso 0.50 1 d P . .
C28 C 0.3647(9) 0.0000 0.310(2) 0.131(9) Uani 1 2 d S . .
H28A H 0.4104 0.0000 0.3112 0.158 Uiso 1 2 calc SR . .
H28B H 0.3432 0.0000 0.2345 0.158 Uiso 1 2 calc SR . .
Cl8 Cl 0.28784(19) 0.06887(18) 0.3775(4) 0.0607(11) Uani 0.50 1 d P . .
Cl9 Cl 0.3206(3) 0.0000 0.1831(6) 0.240(6) Uani 1 2 d S . .
C29 C 0.0564(10) 0.47376(18) 0.2063(13) 0.181(9) Uiso 1 1 d D . .
H29A H 0.0157 0.4663 0.2382 0.217 Uiso 1 1 calc R . .
H29B H 0.0866 0.4663 0.2689 0.217 Uiso 1 1 calc R . .
Cl10 Cl 0.0660(2) 0.4287(3) 0.1198(6) 0.196(3) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ru1 N1 75.7(7) . 6
N1 Ru1 N5' 162.9(5) . 5
N1 Ru1 N5' 88.7(5) 6 5
N1 Ru1 N5' 88.7(5) . 2
N1 Ru1 N5' 162.9(5) 6 2
N5' Ru1 N5' 105.7(7) 5 2
N1 Ru1 N5 173.1(6) . 5
N1 Ru1 N5 103.9(5) 6 5
N5' Ru1 N5 15.2(3) 5 5
N5' Ru1 N5 90.7(6) 2 5
N1 Ru1 N5 103.9(5) . 2
N1 Ru1 N5 173.1(6) 6 2
N5' Ru1 N5 90.7(6) 5 2
N5' Ru1 N5 15.2(3) 2 2
N5 Ru1 N5 75.6(7) 5 2
N1 Ru1 N1' 16.2(3) . .
N1 Ru1 N1' 91.9(6) 6 .
N5' Ru1 N1' 173.4(6) 5 .
N5' Ru1 N1' 72.7(5) 2 .
N5 Ru1 N1' 162.8(5) 5 .
N5 Ru1 N1' 87.9(5) 2 .
N1 Ru1 N1' 91.9(6) . 6
N1 Ru1 N1' 16.2(3) 6 6
N5' Ru1 N1' 72.7(5) 5 6
N5' Ru1 N1' 173.4(6) 2 6
N5 Ru1 N1' 87.9(5) 5 6
N5 Ru1 N1' 162.8(5) 2 6
N1' Ru1 N1' 108.1(7) . 6
N1 Ru1 Ru2 86.2(4) . .
N1 Ru1 Ru2 86.2(4) 6 .
N5' Ru1 Ru2 85.8(5) 5 .
N5' Ru1 Ru2 85.8(5) 2 .
N5 Ru1 Ru2 86.8(5) 5 .
N5 Ru1 Ru2 86.8(5) 2 .
N1' Ru1 Ru2 87.7(4) . .
N1' Ru1 Ru2 87.7(4) 6 .
N1 Ru1 Cl1 94.1(4) . .
N1 Ru1 Cl1 94.1(4) 6 .
N5' Ru1 Cl1 93.9(5) 5 .
N5' Ru1 Cl1 93.9(5) 2 .
N5 Ru1 Cl1 92.8(5) 5 .
N5 Ru1 Cl1 92.8(5) 2 .
N1' Ru1 Cl1 92.6(4) . .
N1' Ru1 Cl1 92.6(4) 6 .
Ru2 Ru1 Cl1 179.54(6) . .
N7 Ru2 N7 144.4(6) 6 .
N7 Ru2 N2 124.1(4) 6 .
N7 Ru2 N2 91.2(4) . .
N7 Ru2 N2 91.2(4) 6 6
N7 Ru2 N2 124.1(4) . 6
N2 Ru2 N2 32.9(6) . 6
N7 Ru2 N4 54.2(4) 6 5
N7 Ru2 N4 90.3(4) . 5
N2 Ru2 N4 176.8(4) . 5
N2 Ru2 N4 145.4(4) 6 5
N7 Ru2 N4 90.3(4) 6 2
N7 Ru2 N4 54.2(4) . 2
N2 Ru2 N4 145.4(4) . 2
N2 Ru2 N4 176.8(4) 6 2
N4 Ru2 N4 36.2(6) 5 2
N7 Ru2 N7' 177.4(4) 6 .
N7 Ru2 N7' 35.0(4) . .
N2 Ru2 N7' 56.3(4) . .
N2 Ru2 N7' 89.2(4) 6 .
N4 Ru2 N7' 125.3(4) 5 .
N4 Ru2 N7' 89.2(4) 2 .
N7 Ru2 N7' 35.0(4) 6 6
N7 Ru2 N7' 177.4(4) . 6
N2 Ru2 N7' 89.2(4) . 6
N2 Ru2 N7' 56.3(4) 6 6
N4 Ru2 N7' 89.2(4) 5 6
N4 Ru2 N7' 125.3(4) 2 6
N7' Ru2 N7' 145.4(6) . 6
N7 Ru2 Ru3 88.6(3) 6 .
N7 Ru2 Ru3 88.6(3) . .
N2 Ru2 Ru3 88.1(3) . .
N2 Ru2 Ru3 88.1(3) 6 .
N4 Ru2 Ru3 89.2(3) 5 .
N4 Ru2 Ru3 89.2(3) 2 .
N7' Ru2 Ru3 88.9(3) . .
N7' Ru2 Ru3 88.9(3) 6 .
N7 Ru2 Ru1 91.8(3) 6 .
N7 Ru2 Ru1 91.8(3) . .
N2 Ru2 Ru1 90.8(3) . .
N2 Ru2 Ru1 90.8(3) 6 .
N4 Ru2 Ru1 92.0(3) 5 .
N4 Ru2 Ru1 92.0(3) 2 .
N7' Ru2 Ru1 90.7(3) . .
N7' Ru2 Ru1 90.7(3) 6 .
Ru3 Ru2 Ru1 178.77(4) . .
N3 Ru3 N3 180.0(3) 5 .
N3 Ru3 N6 90.0 5 5
N3 Ru3 N6 90.0 . 5
N3 Ru3 N6 90.0 5 .
N3 Ru3 N6 90.0 . .
N6 Ru3 N6 180.0 5 .
N3 Ru3 Ru2 89.34(19) 5 .
N3 Ru3 Ru2 90.66(19) . .
N6 Ru3 Ru2 90.0 5 .
N6 Ru3 Ru2 90.0 . .
N3 Ru3 Ru2 90.66(19) 5 5
N3 Ru3 Ru2 89.34(19) . 5
N6 Ru3 Ru2 90.0 5 5
N6 Ru3 Ru2 90.0 . 5
Ru2 Ru3 Ru2 180.00(3) . 5
N1' N1 C5 109(3) . .
N1' N1 C1 69(3) . .
C5 N1 C1 117.4(13) . .
N1' N1 C5' 56(3) . .
C5 N1 C5' 53.1(8) . .
C1 N1 C5' 98.1(10) . .
N1' N1 Ru1 87(3) . .
C5 N1 Ru1 121.6(11) . .
C1 N1 Ru1 120.7(9) . .
C5' N1 Ru1 111.6(9) . .
N2 N2 C5 128.5(7) 6 .
N2 N2 C6 78.1(6) 6 .
C5 N2 C6 121.5(9) . .
N2 N2 C6 57.3(5) 6 6
C5 N2 C6 132.5(9) . 6
C6 N2 C6 20.8(7) . 6
N2 N2 Ru2 73.6(3) 6 .
C5 N2 Ru2 116.2(8) . .
C6 N2 Ru2 121.6(7) . .
C6 N2 Ru2 110.4(6) 6 .
C6 N3 C6 24.7(9) 6 .
C6 N3 C10 120.6(8) 6 .
C6 N3 C10 113.3(8) . .
C6 N3 C10 113.3(8) 6 6
C6 N3 C10 120.6(8) . 6
C10 N3 C10 31.0(9) . 6
C6 N3 Ru3 119.2(6) 6 .
C6 N3 Ru3 119.2(6) . .
C10 N3 Ru3 120.1(6) . .
C10 N3 Ru3 120.1(6) 6 .
N4 N4 C10 78.8(6) 6 .
N4 N4 C11 125.6(7) 6 .
C10 N4 C11 123.0(10) . .
N4 N4 C10 53.2(5) 6 6
C10 N4 C10 25.6(8) . 6
C11 N4 C10 134.5(10) . 6
N4 N4 N7 133.3(4) 6 2
C10 N4 N7 123.3(9) . 2
C11 N4 N7 79.6(8) . 2
C10 N4 N7 138.6(8) 6 2
N4 N4 Ru2 71.9(3) 6 5
C10 N4 Ru2 120.4(8) . 5
C11 N4 Ru2 116.3(8) . 5
C10 N4 Ru2 106.1(6) 6 5
N7 N4 Ru2 61.4(4) 2 5
N5' N5 C15 84(3) . .
N5' N5 C11 105(4) . .
C15 N5 C11 118.4(14) . .
N5' N5 C11' 54(3) . .
C15 N5 C11' 106.1(11) . .
C11 N5 C11' 51.2(9) . .
N5' N5 Ru1 79(3) . 5
C15 N5 Ru1 121.1(11) . 5
C11 N5 Ru1 120.5(12) . 5
C11' N5 Ru1 107.9(9) . 5
C17 N6 C17 124.8(14) . 2
C17 N6 C17' 27.2(6) . .
C17 N6 C17' 113.7(9) 2 .
C17 N6 C17' 113.7(9) . 2
C17 N6 C17' 27.2(6) 2 2
C17' N6 C17' 116.5(16) . 2
C17 N6 Ru3 117.6(7) . .
C17 N6 Ru3 117.6(7) 2 .
C17' N6 Ru3 121.7(8) . .
C17' N6 Ru3 121.7(8) 2 .
N7' N7 C17 75.5(10) . .
N7' N7 C11' 122.6(10) . 2
C17 N7 C11' 124.0(11) . 2
N7' N7 C17' 54.2(8) . .
C17 N7 C17' 21.6(7) . .
C11' N7 C17' 129.0(11) 2 .
N7' N7 N4 140.4(10) . 2
C17 N7 N4 123.8(9) . 2
C11' N7 N4 78.0(7) 2 2
C17' N7 N4 141.6(8) . 2
N7' N7 Ru2 76.0(7) . .
C17 N7 Ru2 119.3(8) . .
C11' N7 Ru2 116.6(8) 2 .
C17' N7 Ru2 111.2(8) . .
N4 N7 Ru2 64.4(5) 2 .
N1 N1' C1 86(3) . .
N1 N1' C5' 103(3) . .
C1 N1' C5' 116.4(14) . .
N1 N1' C5 51(2) . .
C1 N1' C5 104.7(10) . .
C5' N1' C5 51.9(8) . .
N1 N1' Ru1 77(3) . .
C1 N1' Ru1 122.5(11) . .
C5' N1' Ru1 120.8(11) . .
C5 N1' Ru1 105.6(8) . .
N5 N5' C11' 107(4) . .
N5 N5' C15 72(3) . .
C11' N5' C15 118.0(15) . .
N5 N5' C11 56(3) . .
C11' N5' C11 51.0(9) . .
C15 N5' C11 101.1(11) . .
N5 N5' Ru1 86(3) . 5
C11' N5' Ru1 121.9(12) . 5
C15 N5' Ru1 119.8(11) . 5
C11 N5' Ru1 110.9(10) . 5
N7 N7' C5' 128.0(11) . .
N7 N7' C17' 80.4(10) . .
C5' N7' C17' 119.8(12) . .
N7 N7' C17 56.8(8) . .
C5' N7' C17 135.3(11) . .
C17' N7' C17 23.9(6) . .
N7 N7' Ru2 69.1(7) . .
C5' N7' Ru2 117.9(8) . .
C17' N7' Ru2 122.0(9) . .
C17 N7' Ru2 105.2(7) . .
N1' C1 C2 123.9(10) . .
N1' C1 N1 25.4(6) . .
C2 C1 N1 125.1(9) . .
C3' C2 C1 122.0(12) . .
C3' C2 C3 24.8(9) . .
C1 C2 C3 116.6(10) . .
C6 C6 N3 77.7(4) 6 .
C6 C6 N2 101.9(6) 6 .
N3 C6 N2 114.8(9) . .
C6 C6 C7 88.6(8) 6 .
N3 C6 C7 120.0(9) . .
N2 C6 C7 125.2(10) . .
C6 C6 C7 68.5(7) 6 6
N3 C6 C7 113.1(9) . 6
N2 C6 C7 127.4(9) . 6
C7 C6 C7 20.1(12) . 6
C6 C6 N2 57.3(5) 6 6
N3 C6 N2 102.0(7) . 6
N2 C6 N2 44.5(9) . 6
C7 C6 N2 118.6(9) . 6
C7 C6 N2 105.1(9) 6 6
C7 C7 C8 79.1(6) 6 .
C7 C7 C6 91.4(8) 6 .
C8 C7 C6 119.0(10) . .
C7 C7 C6 68.5(7) 6 6
C8 C7 C6 112.2(9) . 6
C6 C7 C6 22.8(8) . 6
C9 C8 C9 26.8(11) . 6
C9 C8 C7 121.7(9) . 6
C9 C8 C7 116.0(9) 6 6
C9 C8 C7 116.0(9) . .
C9 C8 C7 121.7(9) 6 .
C7 C8 C7 21.8(13) 6 .
C9 C9 C8 76.6(5) 6 .
C9 C9 C10 92.2(7) 6 .
C8 C9 C10 119.4(10) . .
C9 C9 C10 64.0(6) 6 6
C8 C9 C10 109.4(9) . 6
C10 C9 C10 28.2(9) . 6
C10 C10 N4 101.2(6) 6 .
C10 C10 N3 74.5(5) 6 .
N4 C10 N3 114.7(10) . .
C10 C10 C9 87.8(7) 6 .
N4 C10 C9 126.1(11) . .
N3 C10 C9 118.8(10) . .
C10 C10 C9 64.0(6) 6 6
N4 C10 C9 127.5(10) . 6
N3 C10 C9 109.0(9) . 6
C9 C10 C9 23.9(10) . 6
C10 C10 N4 53.2(5) 6 6
N4 C10 N4 48.0(9) . 6
N3 C10 N4 98.0(8) . 6
C9 C10 N4 116.9(10) . 6
C9 C10 N4 99.5(8) 6 6
C13' C14 C15 118.2(11) . .
C13' C14 C13 25.0(9) . .
C15 C14 C13 119.2(11) . .
N5 C15 C14 123.4(9) . .
N5 C15 N5' 23.7(6) . .
C14 C15 N5' 123.7(9) . .
C18' C16 C18' 121(2) . 2
C18' C16 C18 22.3(9) . .
C18' C16 C18 115.7(10) 2 .
C18' C16 C18 115.7(10) . 2
C18' C16 C18 22.3(9) 2 2
C18 C16 C18 121(2) . 2
C4 C3 C2 117.8(16) . .
C5 C4 C3 122.6(13) . .
N2 C5 C4 125.4(11) . .
N2 C5 N1 114.1(12) . .
C4 C5 N1 120.2(12) . .
N2 C5 N1' 117.3(10) . .
C4 C5 N1' 112.0(11) . .
N1 C5 N1' 19.7(8) . .
N5 C11 N4 115.7(12) . .
N5 C11 C12 119.9(12) . .
N4 C11 C12 124.1(11) . .
N5 C11 N5' 19.5(6) . .
N4 C11 N5' 114.0(11) . .
C12 C11 N5' 116.6(12) . .
C13 C12 C11 121.1(14) . .
C12 C13 C14 117.7(17) . .
N6 C17 N7 118.1(12) . .
N6 C17 C18 120.0(13) . .
N7 C17 C18 121.9(14) . .
N6 C17 N7' 105.2(11) . .
N7 C17 N7' 47.7(7) . .
C18 C17 N7' 112.8(14) . .
C16 C18 C17 117.2(17) . .
C2 C3' C4' 117.5(19) . .
C5' C4' C3' 119.6(15) . .
N1' C5' C4' 120.5(12) . .
N1' C5' N7' 114.5(12) . .
C4' C5' N7' 124.9(11) . .
N1' C5' N1 20.9(6) . .
C4' C5' N1 117.4(11) . .
N7' C5' N1 112.2(11) . .
N5' C11' N7 115.1(12) . 2
N5' C11' C12' 121.5(12) . .
N7 C11' C12' 123.1(10) 2 .
N5' C11' N5 19.6(8) . .
N7 C11' N5 117.2(11) 2 .
C12' C11' N5 114.4(11) . .
C11' C12' C13' 118.0(14) . .
C14 C13' C12' 120.4(18) . .
C18' C17' N7' 128.8(16) . .
C18' C17' N6 119.8(16) . .
N7' C17' N6 111.3(13) . .
C18' C17' N7 121.7(14) . .
N7' C17' N7 45.4(7) . .
N6 C17' N7 95.7(10) . .
C17' C18' C16 121.5(17) . .
O3 Ru4 O3 178.8(3) 2_556 .
O3 Ru4 O1 90.11(19) 2_556 .
O3 Ru4 O1 89.87(19) . .
O3 Ru4 O1 89.87(19) 2_556 2_556
O3 Ru4 O1 90.11(19) . 2_556
O1 Ru4 O1 178.2(3) . 2_556
O3 Ru4 Ru5 89.39(14) 2_556 .
O3 Ru4 Ru5 89.39(14) . .
O1 Ru4 Ru5 89.10(13) . .
O1 Ru4 Ru5 89.10(13) 2_556 .
O3 Ru4 Cl2 90.61(14) 2_556 .
O3 Ru4 Cl2 90.61(14) . .
O1 Ru4 Cl2 90.90(13) . .
O1 Ru4 Cl2 90.90(13) 2_556 .
Ru5 Ru4 Cl2 180.0 . .
O4 Ru5 O4 178.5(3) . 2_556
O4 Ru5 O2 90.0(2) . .
O4 Ru5 O2 90.0(2) 2_556 .
O4 Ru5 O2 90.0(2) . 2_556
O4 Ru5 O2 90.0(2) 2_556 2_556
O2 Ru5 O2 179.1(3) . 2_556
O4 Ru5 Ru4 89.25(14) . .
O4 Ru5 Ru4 89.25(14) 2_556 .
O2 Ru5 Ru4 89.56(13) . .
O2 Ru5 Ru4 89.56(13) 2_556 .
O4 Ru5 Cl3 90.75(14) . .
O4 Ru5 Cl3 90.75(14) 2_556 .
O2 Ru5 Cl3 90.44(13) . .
O2 Ru5 Cl3 90.44(13) 2_556 .
Ru4 Ru5 Cl3 180.0 . .
Ru5 Cl3 Ru5 180.0 5_566 .
C19 O1 Ru4 118.6(4) . .
C19 O2 Ru5 119.0(4) . .
C21 O3 Ru4 118.5(4) . .
C21 O4 Ru5 119.7(4) . .
O2 C19 O1 123.7(6) . .
O2 C19 C20 119.3(6) . .
O1 C19 C20 117.0(7) . .
O3 C21 O4 123.1(6) . .
O3 C21 C22 118.1(7) . .
O4 C21 C22 118.8(7) . .
C24 C23 Cl4 112.4(8) . .
C23 C24 Cl5 112.6(9) . .
C26 C25 Cl6 114.6(10) . .
C25 C26 Cl7 106.7(9) . .
C27 C27 C28 69.5(8) 6 .
C27 C27 Cl8 143.6(6) 6 .
C28 C27 Cl8 114.7(12) . .
C27 C28 C27 40.9(17) . 6
C27 C28 Cl9 114.6(14) . .
C27 C28 Cl9 114.6(14) 6 .
C29 C29 Cl10 140.2(5) 6_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 2.085(17) .
Ru1 N1 2.085(17) 6
Ru1 N5' 2.095(19) 5
Ru1 N5' 2.095(19) 2
Ru1 N5 2.129(18) 5
Ru1 N5 2.129(18) 2
Ru1 N1' 2.133(17) .
Ru1 N1' 2.133(17) 6
Ru1 Ru2 2.2924(8) .
Ru1 Cl1 2.544(2) .
Ru2 N7 1.998(11) 6
Ru2 N7 1.998(11) .
Ru2 N2 2.034(9) .
Ru2 N2 2.034(9) 6
Ru2 N4 2.051(9) 5
Ru2 N4 2.051(9) 2
Ru2 N7' 2.075(11) .
Ru2 N7' 2.075(11) 6
Ru2 Ru3 2.2832(6) .
Ru3 N3 2.072(7) 5
Ru3 N3 2.072(7) .
Ru3 N6 2.074(8) 5
Ru3 N6 2.074(8) .
Ru3 Ru2 2.2832(6) 5
N1 N1' 0.597(13) .
N1 C5 1.383(18) .
N1 C1 1.387(17) .
N1 C5' 1.631(19) .
N2 N2 1.15(2) 6
N2 C5 1.375(15) .
N2 C6 1.383(14) .
N2 C6 1.607(14) 6
N3 C6 1.365(12) 6
N3 C6 1.365(12) .
N3 C10 1.386(13) .
N3 C10 1.386(13) 6
N4 N4 1.27(2) 6
N4 C10 1.373(15) .
N4 C11 1.398(15) .
N4 C10 1.682(15) 6
N4 N7 1.844(15) 2
N4 Ru2 2.051(9) 5
N5 N5' 0.559(13) .
N5 C15 1.321(19) .
N5 C11 1.39(2) .
N5 C11' 1.594(19) .
N5 Ru1 2.129(18) 5
N6 C17 1.318(14) .
N6 C17 1.318(14) 2
N6 C17' 1.423(16) .
N6 C17' 1.423(16) 2
N7 N7' 1.226(15) .
N7 C17 1.388(17) .
N7 C11' 1.392(14) 2
N7 C17' 1.699(19) .
N7 N4 1.844(15) 2
N1' C1 1.300(17) .
N1' C5' 1.39(2) .
N1' C5 1.675(18) .
N5' C11' 1.34(2) .
N5' C15 1.384(18) .
N5' C11 1.62(2) .
N5' Ru1 2.095(19) 5
N7' C5' 1.389(15) .
N7' C17' 1.40(2) .
N7' C17 1.606(17) .
C1 C2 1.364(10) .
C2 C3' 1.31(3) .
C2 C3 1.46(2) .
C6 C6 0.58(2) 6
C6 C7 1.398(15) .
C6 C7 1.502(16) 6
C6 N2 1.607(14) 6
C7 C7 0.52(3) 6
C7 C8 1.366(15) .
C7 C6 1.502(16) 6
C8 C9 1.363(15) .
C8 C9 1.363(15) 6
C8 C7 1.366(15) 6
C9 C9 0.63(2) 6
C9 C10 1.405(17) .
C9 C10 1.563(17) 6
C10 C10 0.74(2) 6
C10 C9 1.563(17) 6
C10 N4 1.682(15) 6
C14 C13' 1.36(3) .
C14 C15 1.369(10) .
C14 C13 1.42(2) .
C16 C18' 1.34(3) .
C16 C18' 1.34(3) 2
C16 C18 1.42(2) .
C16 C18 1.42(2) 2
C3 C4 1.38(2) .
C4 C5 1.379(18) .
C11 C12 1.402(18) .
C12 C13 1.35(3) .
C17 C18 1.44(3) .
C3' C4' 1.39(3) .
C4' C5' 1.389(18) .
C11' N7 1.392(14) 2
C11' C12' 1.406(17) .
C12' C13' 1.42(2) .
C17' C18' 1.34(3) .
Ru4 O3 2.035(5) 2_556
Ru4 O3 2.035(5) .
Ru4 O1 2.038(4) .
Ru4 O1 2.038(4) 2_556
Ru4 Ru5 2.2841(11) .
Ru4 Cl2 2.483(3) .
Ru5 O4 2.014(4) .
Ru5 O4 2.014(4) 2_556
Ru5 O2 2.030(5) .
Ru5 O2 2.030(5) 2_556
Ru5 Cl3 2.5752(8) .
Cl3 Ru5 2.5752(8) 5_566
O1 C19 1.275(8) .
O2 C19 1.261(9) .
O3 C21 1.270(9) .
O4 C21 1.274(9) .
C19 C20 1.501(10) .
C21 C22 1.492(10) .
C23 C24 1.474(14) .
C23 Cl4 1.751(11) .
C24 Cl5 1.754(10) .
C25 C26 1.504(10) .
C25 Cl6 1.744(9) .
C26 Cl7 1.715(10) .
C27 C27 0.98(4) 6
C27 C28 1.40(3) .
C27 Cl8 1.759(19) .
C28 C27 1.40(3) 6
C28 Cl9 1.75(2) .
C29 C29 1.451(10) 6_565
C29 Cl10 1.623(8) .
