#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:09:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179914 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/09/7020999.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_7020999
loop_
_publ_author_name
'Xiang, Jing'
'Jia, Li-Hui'
'Wang, Bing-Wu'
'Yiu, Shek-Man'
'Peng, Shie-Ming'
'Wong, Wai-Yeung'
'Gao, Song'
'Lau, Tai-Chu'
_publ_section_title
;
 The synthesis, structures and magnetic properties of polynuclear
 Ru(III)-3d (3d = Mn(II/III), Ni(II), Cu(II)) compounds based on
 [Ru(III)(Q)(2)(CN)(2)](-).
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3876
_journal_page_last               3887
_journal_paper_doi               10.1039/c2dt32331a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C51 H52 N12 Ni O7 Ru2'
_chemical_formula_weight         1205.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.113(2)
_cell_angle_beta                 96.982(2)
_cell_angle_gamma                102.153(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7692(4)
_cell_length_b                   13.5116(4)
_cell_length_c                   17.1714(6)
_cell_measurement_reflns_used    11711
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.00
_cell_volume                     2631.04(15)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31128
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11896
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+4.9385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                7215
_reflns_number_total             11896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32331a.txt
_cod_data_source_block           ic13997
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.0000 1.0000 0.0000 0.03325(15) Uani 1 2 d S . .
Ru2 Ru 0.5000 0.5000 0.0000 0.03144(15) Uani 1 2 d S . .
Ni Ni 0.74091(5) 0.81157(5) 0.19011(4) 0.03150(17) Uani 1 1 d . A .
O2 O 0.5578(4) 0.4278(3) 0.0885(2) 0.0520(10) Uani 1 1 d D . .
N1 N 0.8657(4) 0.8712(3) 0.1226(3) 0.0401(10) Uani 1 1 d . . .
N2 N 0.6696(4) 0.7004(3) 0.0973(3) 0.0398(10) Uani 1 1 d . . .
N3 N 0.6251(4) 0.9095(4) 0.1638(3) 0.0497(12) Uani 1 1 d . . .
N4 N 0.8118(4) 0.9297(3) 0.2809(3) 0.0386(10) Uani 1 1 d . . .
N5 N 0.8426(4) 0.7333(4) 0.2633(2) 0.0434(11) Uani 1 1 d . . .
N6 N 0.6044(4) 0.7353(3) 0.2456(3) 0.0409(11) Uani 1 1 d . . .
N8 N 0.3803(4) 0.5228(3) 0.0736(3) 0.0454(12) Uani 1 1 d D . .
C1 C 0.9171(5) 0.9123(4) 0.0782(3) 0.0376(12) Uani 1 1 d . A .
C2 C 0.6108(4) 0.6312(4) 0.0573(3) 0.0348(11) Uani 1 1 d . A .
C3 C 0.6705(7) 1.0100(5) 0.2139(4) 0.0631(19) Uani 1 1 d . A .
H3A H 0.6239 1.0141 0.2580 0.076 Uiso 1 1 calc R . .
H3B H 0.6616 1.0660 0.1818 0.076 Uiso 1 1 calc R . .
C4 C 0.8006(6) 1.0228(5) 0.2475(4) 0.0581(17) Uani 1 1 d . A .
H4A H 0.8502 1.0339 0.2050 0.070 Uiso 1 1 calc R . .
H4B H 0.8259 1.0821 0.2888 0.070 Uiso 1 1 calc R . .
C5 C 0.9307(5) 0.9153(5) 0.3063(3) 0.0513(16) Uani 1 1 d . A .
H5A H 0.9695 0.9648 0.3527 0.062 Uiso 1 1 calc R . .
H5B H 0.9790 0.9255 0.2631 0.062 Uiso 1 1 calc R . .
C6 C 0.9175(5) 0.8083(6) 0.3271(3) 0.0562(17) Uani 1 1 d . A .
H6A H 0.9960 0.7924 0.3368 0.067 Uiso 1 1 calc R . .
H6B H 0.8821 0.8029 0.3765 0.067 Uiso 1 1 calc R . .
C7 C 0.7566(6) 0.6547(5) 0.2942(4) 0.0545(16) Uani 1 1 d . A .
H7A H 0.7959 0.6311 0.3411 0.065 Uiso 1 1 calc R . .
H7B H 0.7268 0.5953 0.2534 0.065 Uiso 1 1 calc R . .
C8 C 0.6554(5) 0.6978(5) 0.3166(3) 0.0503(15) Uani 1 1 d . A .
H8A H 0.5960 0.6445 0.3343 0.060 Uiso 1 1 calc R . .
H8B H 0.6833 0.7543 0.3600 0.060 Uiso 1 1 calc R . .
C9 C 0.5233(5) 0.8028(5) 0.2567(3) 0.0507(15) Uani 1 1 d . A .
H9A H 0.5555 0.8544 0.3030 0.061 Uiso 1 1 calc R . .
H9B H 0.4464 0.7629 0.2657 0.061 Uiso 1 1 calc R . .
C10 C 0.5091(5) 0.8545(5) 0.1826(4) 0.0602(18) Uani 1 1 d . A .
H10A H 0.4696 0.8027 0.1377 0.072 Uiso 1 1 calc R . .
H10B H 0.4585 0.9037 0.1899 0.072 Uiso 1 1 calc R . .
O1 O 0.8501(5) 1.0485(4) -0.0228(3) 0.0415(13) Uiso 0.67 1 d PD A 1
N7 N 1.0341(6) 1.1237(5) 0.0872(4) 0.0435(17) Uiso 0.67 1 d PD A 1
C11 C 1.1301(9) 1.1574(7) 0.1396(5) 0.057(2) Uiso 0.67 1 d PD A 1
H11A H 1.1947 1.1257 0.1379 0.068 Uiso 0.67 1 calc PR A 1
C12 C 1.1371(12) 1.2396(10) 0.1976(8) 0.080(5) Uiso 0.67 1 d PD A 1
H12A H 1.2074 1.2648 0.2336 0.096 Uiso 0.67 1 calc PR A 1
C13 C 1.0429(10) 1.2838(10) 0.2025(8) 0.074(4) Uiso 0.67 1 d PD A 1
H13A H 1.0468 1.3377 0.2429 0.088 Uiso 0.67 1 calc PR A 1
C14 C 0.9442(8) 1.2497(7) 0.1492(6) 0.061(3) Uiso 0.67 1 d PD A 1
C15 C 0.8414(9) 1.2896(9) 0.1467(7) 0.080(3) Uiso 0.67 1 d PD A 1
H15A H 0.8357 1.3428 0.1851 0.095 Uiso 0.67 1 calc PR A 1
C16 C 0.7521(12) 1.2494(8) 0.0878(6) 0.062(3) Uiso 0.67 1 d PD A 1
H16A H 0.6854 1.2786 0.0873 0.075 Uiso 0.67 1 calc PR A 1
C17 C 0.7443(10) 1.1703(9) 0.0274(7) 0.057(4) Uiso 0.67 1 d PD A 1
H17A H 0.6771 1.1468 -0.0116 0.068 Uiso 0.67 1 calc PR A 1
C18 C 0.8451(8) 1.1284(7) 0.0292(5) 0.050(2) Uiso 0.67 1 d PD A 1
C19 C 0.9369(11) 1.1679(10) 0.0872(8) 0.045(4) Uiso 0.67 1 d PD A 1
O1' O 1.1061(9) 1.0878(8) 0.0914(6) 0.042(3) Uiso 0.33 1 d PD A 2
N7' N 0.8991(11) 1.1037(10) 0.0250(8) 0.047(4) Uiso 0.33 1 d PD A 2
C11' C 0.7964(13) 1.1094(13) -0.0129(10) 0.047(4) Uiso 0.33 1 d PD A 2
H11B H 0.7585 1.0604 -0.0565 0.056 Uiso 0.33 1 calc PR A 2
C12' C 0.744(2) 1.189(2) 0.0119(16) 0.096(14) Uiso 0.33 1 d PD A 2
H12B H 0.6769 1.1992 -0.0199 0.115 Uiso 0.33 1 calc PR A 2
C13' C 0.789(2) 1.252(3) 0.0817(17) 0.127(17) Uiso 0.33 1 d PD A 2
H13B H 0.7509 1.3039 0.0990 0.152 Uiso 0.33 1 calc PR A 2
C14' C 0.8894(12) 1.2389(10) 0.1256(8) 0.033(3) Uiso 0.33 1 d PD A 2
C15' C 0.9421(15) 1.2976(14) 0.1974(10) 0.067(6) Uiso 0.33 1 d PD A 2
H15B H 0.9065 1.3474 0.2209 0.081 Uiso 0.33 1 calc PR A 2
C16' C 1.0457(16) 1.2814(15) 0.2327(12) 0.055(6) Uiso 0.33 1 d PD A 2
H16B H 1.0782 1.3198 0.2824 0.065 Uiso 0.33 1 calc PR A 2
C17' C 1.1073(16) 1.2145(14) 0.2029(10) 0.046(5) Uiso 0.33 1 d PD A 2
H17B H 1.1798 1.2079 0.2306 0.055 Uiso 0.33 1 calc PR A 2
C18' C 1.0588(13) 1.1558(12) 0.1294(9) 0.043(4) Uiso 0.33 1 d PD A 2
C19' C 0.9522(17) 1.1673(17) 0.0949(11) 0.028(7) Uiso 0.33 1 d PD A 2
C20 C 0.2917(5) 0.5684(5) 0.0632(4) 0.0549(16) Uani 1 1 d D . .
H20 H 0.2765 0.5968 0.0153 0.066 Uiso 1 1 calc R . .
C21 C 0.2196(6) 0.5754(6) 0.1222(4) 0.069(2) Uani 1 1 d D . .
H21 H 0.1556 0.6078 0.1139 0.083 Uiso 1 1 calc R . .
C22 C 0.2414(6) 0.5357(5) 0.1914(4) 0.0630(18) Uani 1 1 d D . .
H22 H 0.1911 0.5393 0.2303 0.076 Uiso 1 1 calc R . .
C23 C 0.3347(6) 0.4907(5) 0.2057(4) 0.0612(17) Uani 1 1 d D . .
C24 C 0.3662(7) 0.4509(7) 0.2744(4) 0.079(2) Uani 1 1 d D . .
H24 H 0.3212 0.4530 0.3166 0.095 Uiso 1 1 calc R . .
C25 C 0.4635(8) 0.4078(7) 0.2819(5) 0.096(3) Uani 1 1 d D . .
H25 H 0.4853 0.3836 0.3305 0.115 Uiso 1 1 calc R . .
C26 C 0.5310(7) 0.3983(6) 0.2210(4) 0.081(2) Uani 1 1 d D . .
H26 H 0.5961 0.3670 0.2278 0.097 Uiso 1 1 calc R . .
C27 C 0.5006(5) 0.4360(5) 0.1499(3) 0.0532(15) Uani 1 1 d D . .
C28 C 0.4060(5) 0.4831(4) 0.1437(3) 0.0454(14) Uani 1 1 d D . .
Ru3 Ru 0.0000 0.5000 0.5000 0.03147(15) Uani 1 2 d S . .
O3 O 0.1761(3) 0.5281(3) 0.5102(2) 0.0379(8) Uani 1 1 d . . .
N9 N -0.0114(5) 0.5072(4) 0.3121(3) 0.0547(13) Uani 1 1 d . . .
N10 N 0.0199(4) 0.3512(3) 0.4830(2) 0.0334(9) Uani 1 1 d . . .
C29 C -0.0085(4) 0.5036(4) 0.3789(3) 0.0398(12) Uani 1 1 d . . .
C30 C -0.0587(5) 0.2645(4) 0.4740(3) 0.0402(12) Uani 1 1 d . . .
H30 H -0.1381 0.2660 0.4780 0.048 Uiso 1 1 calc R . .
C31 C -0.0297(5) 0.1697(4) 0.4587(3) 0.0408(12) Uani 1 1 d . . .
H31 H -0.0890 0.1086 0.4523 0.049 Uiso 1 1 calc R . .
C32 C 0.0831(5) 0.1658(4) 0.4531(3) 0.0398(12) Uani 1 1 d . . .
H32 H 0.1029 0.1019 0.4423 0.048 Uiso 1 1 calc R . .
C33 C 0.1715(4) 0.2566(4) 0.4632(3) 0.0337(11) Uani 1 1 d . . .
C34 C 0.2920(5) 0.2617(4) 0.4599(3) 0.0400(12) Uani 1 1 d . . .
H34 H 0.3185 0.2011 0.4480 0.048 Uiso 1 1 calc R . .
C35 C 0.3693(5) 0.3530(4) 0.4738(3) 0.0447(13) Uani 1 1 d . . .
H35 H 0.4500 0.3550 0.4715 0.054 Uiso 1 1 calc R . .
C36 C 0.3345(4) 0.4456(4) 0.4915(3) 0.0409(13) Uani 1 1 d . . .
H36 H 0.3915 0.5081 0.5019 0.049 Uiso 1 1 calc R . .
C37 C 0.2171(4) 0.4449(4) 0.4938(3) 0.0327(11) Uani 1 1 d . . .
C38 C 0.1357(4) 0.3485(4) 0.4793(3) 0.0321(11) Uani 1 1 d . . .
Ru4 Ru 0.5000 0.0000 0.5000 0.02440(13) Uani 1 2 d S . .
O4 O 0.5441(3) -0.0673(3) 0.59568(19) 0.0343(8) Uani 1 1 d . . .
N11 N 0.2660(4) 0.0390(3) 0.5642(2) 0.0381(10) Uani 1 1 d . . .
N12 N 0.6095(3) 0.1246(3) 0.5685(2) 0.0291(9) Uani 1 1 d . . .
C39 C 0.3512(4) 0.0261(3) 0.5439(3) 0.0289(10) Uani 1 1 d . . .
C40 C 0.6387(5) 0.2204(4) 0.5536(3) 0.0378(12) Uani 1 1 d . . .
H40 H 0.5992 0.2402 0.5080 0.045 Uiso 1 1 calc R . .
C41 C 0.7258(5) 0.2934(4) 0.6029(4) 0.0503(15) Uani 1 1 d . . .
H41 H 0.7451 0.3612 0.5900 0.060 Uiso 1 1 calc R . .
C42 C 0.7833(5) 0.2681(5) 0.6693(4) 0.0510(16) Uani 1 1 d . . .
H42 H 0.8442 0.3173 0.7018 0.061 Uiso 1 1 calc R . .
C43 C 0.7510(5) 0.1675(5) 0.6895(3) 0.0464(14) Uani 1 1 d . . .
C44 C 0.7995(5) 0.1331(7) 0.7579(4) 0.0613(19) Uani 1 1 d . . .
H44 H 0.8576 0.1786 0.7952 0.074 Uiso 1 1 calc R . .
C45 C 0.7631(6) 0.0350(8) 0.7704(4) 0.073(2) Uani 1 1 d . . .
H45 H 0.7970 0.0131 0.8171 0.087 Uiso 1 1 calc R . .
C46 C 0.6776(5) -0.0363(6) 0.7178(4) 0.0552(16) Uani 1 1 d . . .
H46 H 0.6547 -0.1046 0.7291 0.066 Uiso 1 1 calc R . .
C47 C 0.6263(4) -0.0060(4) 0.6483(3) 0.0377(12) Uani 1 1 d . . .
C48 C 0.6632(4) 0.0970(4) 0.6361(3) 0.0327(11) Uani 1 1 d . . .
O5 O 0.9754(4) 0.6097(3) 0.1774(2) 0.0524(10) Uani 1 1 d . . .
H5 H 0.9713 0.5698 0.2123 0.079 Uiso 1 1 calc R . .
C49 C 0.9020(7) 0.5596(7) 0.1060(4) 0.084(2) Uani 1 1 d . . .
H49A H 0.8221 0.5339 0.1172 0.126 Uiso 1 1 calc R . .
H49B H 0.9332 0.5026 0.0850 0.126 Uiso 1 1 calc R . .
H49C H 0.9005 0.6082 0.0670 0.126 Uiso 1 1 calc R . .
O6 O 0.6476(9) 0.3212(7) 0.3919(4) 0.149(3) Uani 1 1 d . . .
H6 H 0.6864 0.3280 0.4372 0.223 Uiso 1 1 calc R . .
C50 C 0.6765(7) 0.2435(5) 0.3441(4) 0.0678(19) Uani 1 1 d . . .
H50A H 0.7412 0.2728 0.3162 0.102 Uiso 1 1 calc R . .
H50B H 0.6079 0.2095 0.3055 0.102 Uiso 1 1 calc R . .
H50C H 0.7006 0.1938 0.3770 0.102 Uiso 1 1 calc R . .
O7 O 0.3878(9) 0.0695(8) 0.0121(6) 0.190(4) Uiso 1 1 d . . .
H7 H 0.4398 0.0353 0.0136 0.285 Uiso 1 1 d R . .
C51 C 0.4178(12) 0.1572(11) 0.0717(8) 0.167(5) Uiso 1 1 d . . .
H51A H 0.4450 0.1364 0.1227 0.250 Uiso 1 1 calc R . .
H51B H 0.3484 0.1855 0.0762 0.250 Uiso 1 1 calc R . .
H51C H 0.4804 0.2090 0.0567 0.250 Uiso 1 1 calc R . .
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'
Ni Ni 0.3393 1.1124 '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'
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
O1' Ru1 O1' 180.000(2) . 2_775
O1' Ru1 O1 69.3(3) . 2_775
O1' Ru1 O1 110.7(3) 2_775 2_775
O1' Ru1 O1 110.7(3) . .
O1' Ru1 O1 69.3(3) 2_775 .
O1 Ru1 O1 180.000(1) 2_775 .
O1' Ru1 C1 89.4(3) . .
O1' Ru1 C1 90.6(3) 2_775 .
O1 Ru1 C1 93.2(2) 2_775 .
O1 Ru1 C1 86.8(2) . .
O1' Ru1 C1 90.6(3) . 2_775
O1' Ru1 C1 89.4(3) 2_775 2_775
O1 Ru1 C1 86.8(2) 2_775 2_775
O1 Ru1 C1 93.2(2) . 2_775
C1 Ru1 C1 180.000(1) . 2_775
O1' Ru1 N7' 99.8(4) . 2_775
O1' Ru1 N7' 80.2(4) 2_775 2_775
O1 Ru1 N7' 30.5(3) 2_775 2_775
O1 Ru1 N7' 149.5(3) . 2_775
C1 Ru1 N7' 92.5(4) . 2_775
C1 Ru1 N7' 87.5(4) 2_775 2_775
O1' Ru1 N7' 80.2(4) . .
O1' Ru1 N7' 99.8(4) 2_775 .
O1 Ru1 N7' 149.5(3) 2_775 .
O1 Ru1 N7' 30.5(3) . .
C1 Ru1 N7' 87.5(4) . .
C1 Ru1 N7' 92.5(4) 2_775 .
N7' Ru1 N7' 180.0(7) 2_775 .
O1' Ru1 N7 30.1(3) . .
O1' Ru1 N7 149.9(3) 2_775 .
O1 Ru1 N7 99.3(2) 2_775 .
O1 Ru1 N7 80.7(2) . .
C1 Ru1 N7 88.0(2) . .
C1 Ru1 N7 92.0(2) 2_775 .
N7' Ru1 N7 129.8(4) 2_775 .
N7' Ru1 N7 50.2(4) . .
O1' Ru1 N7 149.9(3) . 2_775
O1' Ru1 N7 30.1(3) 2_775 2_775
O1 Ru1 N7 80.7(2) 2_775 2_775
O1 Ru1 N7 99.3(2) . 2_775
C1 Ru1 N7 92.0(2) . 2_775
C1 Ru1 N7 88.0(2) 2_775 2_775
N7' Ru1 N7 50.2(4) 2_775 2_775
N7' Ru1 N7 129.8(4) . 2_775
N7 Ru1 N7 180.0(3) . 2_775
O2 Ru2 O2 180.000(1) . 2_665
O2 Ru2 C2 87.34(18) . .
O2 Ru2 C2 92.66(18) 2_665 .
O2 Ru2 C2 92.66(18) . 2_665
O2 Ru2 C2 87.34(18) 2_665 2_665
C2 Ru2 C2 180.000(1) . 2_665
O2 Ru2 N8 97.75(18) . 2_665
O2 Ru2 N8 82.25(18) 2_665 2_665
C2 Ru2 N8 91.85(18) . 2_665
C2 Ru2 N8 88.15(18) 2_665 2_665
O2 Ru2 N8 82.25(18) . .
O2 Ru2 N8 97.75(18) 2_665 .
C2 Ru2 N8 88.15(18) . .
C2 Ru2 N8 91.85(18) 2_665 .
N8 Ru2 N8 180.0(2) 2_665 .
N2 Ni N1 88.15(17) . .
N2 Ni N4 177.24(19) . .
N1 Ni N4 90.52(16) . .
N2 Ni N6 83.95(17) . .
N1 Ni N6 172.09(17) . .
N4 Ni N6 97.38(17) . .
N2 Ni N3 96.58(18) . .
N1 Ni N3 96.97(19) . .
N4 Ni N3 81.17(18) . .
N6 Ni N3 84.06(19) . .
N2 Ni N5 101.22(18) . .
N1 Ni N5 98.96(18) . .
N4 Ni N5 81.38(18) . .
N6 Ni N5 82.54(18) . .
N3 Ni N5 156.39(17) . .
C27 O2 Ru2 112.0(4) . .
C1 N1 Ni 166.2(5) . .
C2 N2 Ni 163.7(4) . .
C10 N3 C3 112.1(5) . .
C10 N3 Ni 104.7(4) . .
C3 N3 Ni 109.1(4) . .
C4 N4 C5 118.2(5) . .
C4 N4 Ni 105.6(3) . .
C5 N4 Ni 104.2(3) . .
C6 N5 C7 112.4(4) . .
C6 N5 Ni 108.4(4) . .
C7 N5 Ni 105.9(3) . .
C9 N6 C8 117.1(4) . .
C9 N6 Ni 108.1(4) . .
C8 N6 Ni 108.9(3) . .
C20 N8 C28 120.7(5) . .
C20 N8 Ru2 130.0(4) . .
C28 N8 Ru2 109.2(3) . .
N1 C1 Ru1 173.4(5) . .
N2 C2 Ru2 172.2(4) . .
N3 C3 C4 110.6(5) . .
N4 C4 C3 107.1(5) . .
N4 C5 C6 107.1(4) . .
N5 C6 C5 111.5(5) . .
N5 C7 C8 110.4(5) . .
N6 C8 C7 106.8(4) . .
N6 C9 C10 107.7(4) . .
N3 C10 C9 111.6(5) . .
C18 O1 Ru1 112.5(5) . .
C11 N7 C19 121.8(8) . .
C11 N7 Ru1 127.6(6) . .
C19 N7 Ru1 110.5(6) . .
N7 C11 C12 120.5(10) . .
C13 C12 C11 120.4(12) . .
C14 C13 C12 119.4(11) . .
C13 C14 C15 125.2(9) . .
C13 C14 C19 121.0(9) . .
C15 C14 C19 113.7(9) . .
C16 C15 C14 117.8(10) . .
C15 C16 C17 128.9(12) . .
C16 C17 C18 114.4(10) . .
O1 C18 C19 119.8(8) . .
O1 C18 C17 122.0(8) . .
C19 C18 C17 118.2(8) . .
C18 C19 N7 116.3(8) . .
C18 C19 C14 127.0(9) . .
N7 C19 C14 116.7(9) . .
C18' O1' Ru1 115.0(9) . .
C11' N7' C19' 122.4(13) . .
C11' N7' Ru1 128.1(11) . .
C19' N7' Ru1 109.4(8) . .
N7' C11' C12' 119.1(15) . .
C13' C12' C11' 121.5(19) . .
C14' C13' C12' 118.7(18) . .
C13' C14' C15' 123.9(14) . .
C13' C14' C19' 119.9(13) . .
C15' C14' C19' 116.0(12) . .
C16' C15' C14' 118.4(15) . .
C15' C16' C17' 125.9(16) . .
C16' C17' C18' 117.5(14) . .
O1' C18' C19' 116.5(12) . .
O1' C18' C17' 126.0(13) . .
C19' C18' C17' 117.5(12) . .
C18' C19' N7' 117.9(11) . .
C18' C19' C14' 124.6(12) . .
N7' C19' C14' 117.5(12) . .
N8 C20 C21 120.6(6) . .
C22 C21 C20 120.1(6) . .
C21 C22 C23 121.2(6) . .
C22 C23 C24 125.7(7) . .
C22 C23 C28 117.5(6) . .
C24 C23 C28 116.8(6) . .
C23 C24 C25 120.1(7) . .
C24 C25 C26 123.0(7) . .
C25 C26 C27 118.6(7) . .
O2 C27 C28 119.2(5) . .
O2 C27 C26 122.5(6) . .
C28 C27 C26 118.3(6) . .
N8 C28 C27 117.1(5) . .
N8 C28 C23 119.8(5) . .
C27 C28 C23 123.1(6) . .
O3 Ru3 O3 180.000(1) 2_566 .
O3 Ru3 N10 98.83(15) 2_566 .
O3 Ru3 N10 81.17(15) . .
O3 Ru3 N10 81.17(15) 2_566 2_566
O3 Ru3 N10 98.83(15) . 2_566
N10 Ru3 N10 180.000(1) . 2_566
O3 Ru3 C29 89.58(17) 2_566 2_566
O3 Ru3 C29 90.42(17) . 2_566
N10 Ru3 C29 91.65(18) . 2_566
N10 Ru3 C29 88.35(18) 2_566 2_566
O3 Ru3 C29 90.42(17) 2_566 .
O3 Ru3 C29 89.58(17) . .
N10 Ru3 C29 88.35(18) . .
N10 Ru3 C29 91.65(18) 2_566 .
C29 Ru3 C29 180.000(1) 2_566 .
C37 O3 Ru3 113.3(3) . .
C30 N10 C38 118.6(4) . .
C30 N10 Ru3 130.4(3) . .
C38 N10 Ru3 111.0(3) . .
N9 C29 Ru3 178.7(5) . .
N10 C30 C31 122.6(5) . .
C32 C31 C30 119.6(5) . .
C31 C32 C33 120.2(5) . .
C38 C33 C34 118.1(5) . .
C38 C33 C32 116.7(4) . .
C34 C33 C32 125.1(5) . .
C35 C34 C33 119.8(5) . .
C34 C35 C36 122.4(5) . .
C37 C36 C35 119.9(5) . .
O3 C37 C36 124.2(4) . .
O3 C37 C38 118.3(4) . .
C36 C37 C38 117.5(4) . .
N10 C38 C33 122.2(4) . .
N10 C38 C37 115.6(4) . .
C33 C38 C37 122.1(4) . .
O4 Ru4 O4 180.000(1) . 2_656
O4 Ru4 N12 80.97(15) . .
O4 Ru4 N12 99.03(15) 2_656 .
O4 Ru4 N12 99.03(15) . 2_656
O4 Ru4 N12 80.97(15) 2_656 2_656
N12 Ru4 N12 180.000(1) . 2_656
O4 Ru4 C39 89.27(16) . 2_656
O4 Ru4 C39 90.73(16) 2_656 2_656
N12 Ru4 C39 86.37(16) . 2_656
N12 Ru4 C39 93.63(16) 2_656 2_656
O4 Ru4 C39 90.73(16) . .
O4 Ru4 C39 89.27(16) 2_656 .
N12 Ru4 C39 93.63(16) . .
N12 Ru4 C39 86.37(16) 2_656 .
C39 Ru4 C39 180.0(2) 2_656 .
C47 O4 Ru4 112.8(3) . .
C40 N12 C48 118.9(5) . .
C40 N12 Ru4 129.7(4) . .
C48 N12 Ru4 111.2(3) . .
N11 C39 Ru4 176.4(4) . .
N12 C40 C41 122.0(5) . .
C42 C41 C40 120.6(6) . .
C41 C42 C43 119.2(5) . .
C44 C43 C42 124.8(6) . .
C44 C43 C48 118.1(6) . .
C42 C43 C48 117.1(5) . .
C45 C44 C43 119.7(6) . .
C44 C45 C46 123.1(6) . .
C47 C46 C45 119.6(6) . .
O4 C47 C46 124.0(5) . .
O4 C47 C48 118.9(4) . .
C46 C47 C48 117.0(5) . .
N12 C48 C47 115.5(4) . .
N12 C48 C43 122.0(5) . .
C47 C48 C43 122.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1' 1.999(11) .
Ru1 O1' 1.999(11) 2_775
Ru1 O1 2.015(5) 2_775
Ru1 O1 2.015(5) .
Ru1 C1 2.067(5) .
Ru1 C1 2.067(5) 2_775
Ru1 N7' 2.068(13) 2_775
Ru1 N7' 2.068(13) .
Ru1 N7 2.079(7) .
Ru1 N7 2.079(7) 2_775
Ru2 O2 2.005(4) .
Ru2 O2 2.005(4) 2_665
Ru2 C2 2.053(5) .
Ru2 C2 2.053(5) 2_665
Ru2 N8 2.055(4) 2_665
Ru2 N8 2.055(4) .
Ni N2 2.054(5) .
Ni N1 2.057(4) .
Ni N4 2.087(4) .
Ni N6 2.099(4) .
Ni N3 2.128(5) .
Ni N5 2.129(4) .
O2 C27 1.326(7) .
N1 C1 1.141(6) .
N2 C2 1.150(6) .
N3 C10 1.498(8) .
N3 C3 1.499(8) .
N4 C4 1.451(8) .
N4 C5 1.473(7) .
N5 C6 1.482(7) .
N5 C7 1.488(7) .
N6 C9 1.470(7) .
N6 C8 1.470(7) .
N8 C20 1.320(7) .
N8 C28 1.385(7) .
C3 C4 1.537(9) .
C5 C6 1.500(9) .
C7 C8 1.507(8) .
C9 C10 1.513(9) .
O1 C18 1.355(9) .
N7 C11 1.325(10) .
N7 C19 1.397(11) .
C11 C12 1.407(12) .
C12 C13 1.373(13) .
C13 C14 1.357(12) .
C14 C15 1.423(11) .
C14 C19 1.446(10) .
C15 C16 1.350(12) .
C16 C17 1.402(12) .
C17 C18 1.416(12) .
C18 C19 1.358(12) .
O1' C18' 1.335(13) .
N7' C11' 1.322(14) .
N7' C19' 1.406(14) .
C11' C12' 1.401(17) .
C12' C13' 1.388(18) .
C13' C14' 1.376(16) .
C14' C15' 1.402(14) .
C14' C19' 1.437(13) .
C15' C16' 1.363(16) .
C16' C17' 1.373(16) .
C17' C18' 1.415(15) .
C18' C19' 1.366(15) .
C20 C21 1.409(8) .
C21 C22 1.364(9) .
C22 C23 1.370(8) .
C23 C24 1.381(9) .
C23 C28 1.443(7) .
C24 C25 1.387(10) .
C25 C26 1.401(10) .
C26 C27 1.400(8) .
C27 C28 1.392(8) .
Ru3 O3 2.010(3) 2_566
Ru3 O3 2.010(3) .
Ru3 N10 2.072(4) .
Ru3 N10 2.072(4) 2_566
Ru3 C29 2.076(6) 2_566
Ru3 C29 2.076(6) .
O3 C37 1.335(6) .
N9 C29 1.149(7) .
N10 C30 1.315(6) .
N10 C38 1.381(6) .
C30 C31 1.404(7) .
C31 C32 1.355(7) .
C32 C33 1.413(7) .
C33 C38 1.408(7) .
C33 C34 1.414(7) .
C34 C35 1.352(7) .
C35 C36 1.416(7) .
C36 C37 1.385(7) .
C37 C38 1.425(7) .
Ru4 O4 2.013(3) .
Ru4 O4 2.013(3) 2_656
Ru4 N12 2.060(4) .
Ru4 N12 2.060(4) 2_656
Ru4 C39 2.072(5) 2_656
Ru4 C39 2.072(5) .
O4 C47 1.325(6) .
N11 C39 1.142(6) .
N12 C40 1.324(6) .
N12 C48 1.372(6) .
C40 C41 1.399(8) .
C41 C42 1.361(9) .
C42 C43 1.417(9) .
C43 C44 1.403(9) .
C43 C48 1.420(7) .
C44 C45 1.350(10) .
C45 C46 1.405(10) .
C46 C47 1.405(7) .
C47 C48 1.411(7) .
O5 C49 1.433(8) .
O6 C50 1.399(8) .
O7 C51 1.448(13) .
