#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000133.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_7000133
loop_
_publ_author_name
'Kuo, Ching-Kuo'
'Chang, Jung-Che'
'Yeh, Chen-Yu'
'Lee, Gene-Hsiang'
'Wang, Chih-Chieh'
'Peng, Shie-Ming'
_publ_section_title
;
 Synthesis, structures, magnetism and electrochemical properties of
 triruthenium-acetylide complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3696
_journal_page_last               3701
_journal_paper_doi               10.1039/b506267e
_journal_year                    2005
_chemical_formula_sum            'C59.5 H51 Cl5 N14 O6 Ru3'
_chemical_formula_weight         1538.60
_chemical_name_common            (Ru3(CCPhNO2)2)
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 104.5956(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1581(4)
_cell_length_b                   19.5166(4)
_cell_length_c                   19.0706(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     6540.2(2)
_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(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58926
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         11501
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1668P)²+51.4380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2441
_refine_ls_wR_factor_ref         0.2880
_reflns_number_gt                7329
_reflns_number_total             11501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506267e.txt
_cod_data_source_block           ic11424
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C59.50 H51 Cl5 N14 O6 Ru3'
_cod_database_code               7000133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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 0.63177(4) 0.57390(4) 0.30085(4) 0.0380(3) Uani 1 1 d . . .
Ru2 Ru 0.5000 0.57563(6) 0.2500 0.0367(3) Uani 1 2 d S . .
N1 N 0.6397(4) 0.5378(5) 0.1992(4) 0.045(2) Uani 1 1 d . . .
N2 N 0.5177(4) 0.5792(4) 0.1489(4) 0.0373(18) Uani 1 1 d . . .
N3 N 0.3911(4) 0.6125(5) 0.1041(4) 0.0420(19) Uani 1 1 d . . .
N4 N 0.6301(4) 0.6756(5) 0.2623(4) 0.044(2) Uani 1 1 d . . .
N5 N 0.5000 0.6785(6) 0.2500 0.040(3) Uani 1 2 d S . .
N6 N 0.6173(4) 0.4731(4) 0.3347(4) 0.0393(19) Uani 1 1 d . . .
N7 N 0.5000 0.4715(6) 0.2500 0.040(3) Uani 1 2 d S . .
N8 N 1.1290(8) 0.5571(8) 0.4816(8) 0.112(6) Uani 1 1 d D . .
O1 O 1.1683(6) 0.5136(8) 0.4628(7) 0.121(5) Uani 1 1 d D . .
O2 O 1.1577(7) 0.5989(9) 0.5294(9) 0.142(6) Uani 1 1 d D . .
C1 C 0.7010(6) 0.4999(6) 0.1929(6) 0.049(3) Uani 1 1 d . . .
H1A H 0.7390 0.4889 0.2356 0.059 Uiso 1 1 calc R . .
C2 C 0.7103(7) 0.4768(6) 0.1270(7) 0.059(3) Uani 1 1 d . . .
H2A H 0.7536 0.4505 0.1245 0.070 Uiso 1 1 calc R . .
C3 C 0.6561(6) 0.4925(7) 0.0663(6) 0.059(3) Uani 1 1 d . . .
H3A H 0.6621 0.4786 0.0203 0.071 Uiso 1 1 calc R . .
C4 C 0.5925(6) 0.5285(6) 0.0708(6) 0.049(3) Uani 1 1 d . . .
H4A H 0.5547 0.5389 0.0277 0.058 Uiso 1 1 calc R . .
C5 C 0.5824(5) 0.5497(5) 0.1367(5) 0.040(2) Uani 1 1 d . . .
C6 C 0.4646(6) 0.6105(6) 0.0950(5) 0.045(2) Uani 1 1 d . . .
C7 C 0.4814(7) 0.6482(6) 0.0383(6) 0.055(3) Uani 1 1 d . . .
H7A H 0.5327 0.6520 0.0352 0.066 Uiso 1 1 calc R . .
C8 C 0.4242(7) 0.6799(7) -0.0130(6) 0.060(3) Uani 1 1 d . . .
H8A H 0.4358 0.7035 -0.0525 0.072 Uiso 1 1 calc R . .
C9 C 0.3508(7) 0.6772(7) -0.0067(6) 0.061(3) Uani 1 1 d . . .
H9A H 0.3105 0.6974 -0.0425 0.073 Uiso 1 1 calc R . .
C10 C 0.3363(6) 0.6443(6) 0.0531(6) 0.049(3) Uani 1 1 d . . .
H10A H 0.2857 0.6442 0.0585 0.059 Uiso 1 1 calc R . .
C11 C 0.6942(6) 0.7040(6) 0.2505(6) 0.048(3) Uani 1 1 d . . .
H11A H 0.7407 0.6794 0.2652 0.058 Uiso 1 1 calc R . .
C12 C 0.6950(6) 0.7666(6) 0.2182(7) 0.057(3) Uani 1 1 d . . .
H12A H 0.7410 0.7847 0.2109 0.069 Uiso 1 1 calc R . .
C13 C 0.6273(7) 0.8035(7) 0.1964(7) 0.061(3) Uani 1 1 d . . .
H13A H 0.6264 0.8470 0.1739 0.074 Uiso 1 1 calc R . .
C14 C 0.5628(6) 0.7759(6) 0.2081(6) 0.053(3) Uani 1 1 d . . .
H14A H 0.5160 0.8000 0.1931 0.064 Uiso 1 1 calc R . .
C15 C 0.5652(5) 0.7121(5) 0.2422(5) 0.039(2) Uani 1 1 d . . .
C16 C 0.6687(6) 0.4442(5) 0.3896(5) 0.043(2) Uani 1 1 d . . .
H16A H 0.7144 0.4684 0.4103 0.052 Uiso 1 1 calc R . .
C17 C 0.6585(7) 0.3821(7) 0.4167(6) 0.060(3) Uani 1 1 d . . .
H17A H 0.6964 0.3634 0.4557 0.072 Uiso 1 1 calc R . .
C18 C 0.5905(7) 0.3449(7) 0.3868(7) 0.063(3) Uani 1 1 d . . .
H18A H 0.5820 0.3011 0.4050 0.075 Uiso 1 1 calc R . .
C19 C 0.5381(6) 0.3742(6) 0.3310(7) 0.056(3) Uani 1 1 d . . .
H19A H 0.4916 0.3511 0.3105 0.067 Uiso 1 1 calc R . .
C20 C 0.5523(5) 0.4377(5) 0.3037(5) 0.041(2) Uani 1 1 d . . .
C21 C 0.7445(6) 0.5706(5) 0.3400(6) 0.046(3) Uani 1 1 d . . .
C22 C 0.8141(6) 0.5643(6) 0.3631(6) 0.050(3) Uani 1 1 d . . .
C23 C 0.8943(6) 0.5597(7) 0.3905(7) 0.059(3) Uani 1 1 d . . .
C24 C 0.9382(8) 0.5185(10) 0.3620(8) 0.090(5) Uani 1 1 d . . .
H24A H 0.9166 0.4908 0.3210 0.108 Uiso 1 1 calc R . .
C25 C 1.0209(9) 0.5172(10) 0.3958(10) 0.094(5) Uani 1 1 d . . .
H25A H 1.0537 0.4870 0.3789 0.113 Uiso 1 1 calc R . .
C26 C 1.0470(8) 0.5583(9) 0.4490(8) 0.073(4) Uani 1 1 d . . .
C27 C 1.0062(8) 0.6001(8) 0.4823(11) 0.097(6) Uani 1 1 d . . .
H27A H 1.0282 0.6267 0.5241 0.117 Uiso 1 1 calc R . .
C28 C 0.9301(8) 0.5995(8) 0.4492(10) 0.099(6) Uani 1 1 d . . .
H28A H 0.8987 0.6294 0.4683 0.119 Uiso 1 1 calc R . .
Ru3 Ru 0.91740(5) 0.13977(5) 0.63304(5) 0.0451(3) Uani 1 1 d . . .
Ru4 Ru 1.0000 0.13924(6) 0.7500 0.0430(3) Uani 1 2 d S . .
N9 N 1.0117(5) 0.1761(5) 0.5974(5) 0.049(2) Uani 1 1 d . . .
N10 N 1.0914(5) 0.1365(5) 0.7074(5) 0.050(2) Uani 1 1 d . . .
N11 N 1.1668(5) 0.1018(5) 0.8195(5) 0.049(2) Uani 1 1 d . . .
N12 N 0.8919(5) 0.2425(5) 0.6535(4) 0.046(2) Uani 1 1 d . . .
N13 N 1.0000 0.2426(6) 0.7500 0.045(3) Uani 1 2 d S . .
N14 N 0.9503(5) 0.0370(5) 0.6246(5) 0.053(2) Uani 1 1 d . . .
N15 N 1.0000 0.0361(6) 0.7500 0.049(3) Uani 1 2 d S . .
C29 C 1.0034(7) 0.2104(6) 0.5343(6) 0.056(3) Uani 1 1 d . . .
H29A H 0.9532 0.2194 0.5060 0.067 Uiso 1 1 calc R . .
C30 C 1.0625(8) 0.2328(6) 0.5090(7) 0.061(3) Uani 1 1 d . . .
H30A H 1.0534 0.2542 0.4629 0.073 Uiso 1 1 calc R . .
C31 C 1.1343(8) 0.2247(7) 0.5498(7) 0.065(3) Uani 1 1 d . . .
H31A H 1.1757 0.2418 0.5329 0.078 Uiso 1 1 calc R . .
C32 C 1.1484(7) 0.1912(7) 0.6172(7) 0.066(3) Uani 1 1 d . . .
H32A H 1.1986 0.1852 0.6466 0.079 Uiso 1 1 calc R . .
C33 C 1.0840(7) 0.1668(6) 0.6393(6) 0.054(3) Uani 1 1 d . . .
C34 C 1.1563(6) 0.1040(6) 0.7452(6) 0.053(3) Uani 1 1 d . . .
C35 C 1.2060(7) 0.0699(7) 0.7134(7) 0.066(3) Uani 1 1 d . . .
H35A H 1.1975 0.0700 0.6622 0.079 Uiso 1 1 calc R . .
C36 C 1.2684(7) 0.0356(8) 0.7560(8) 0.076(4) Uani 1 1 d . . .
H36A H 1.3028 0.0116 0.7347 0.092 Uiso 1 1 calc R . .
C37 C 1.2789(8) 0.0373(8) 0.8297(8) 0.076(4) Uani 1 1 d . . .
H37A H 1.3223 0.0160 0.8602 0.092 Uiso 1 1 calc R . .
C38 C 1.2287(6) 0.0684(6) 0.8585(7) 0.055(3) Uani 1 1 d . . .
H38A H 1.2367 0.0670 0.9097 0.065 Uiso 1 1 calc R . .
C39 C 0.8290(6) 0.2740(6) 0.6136(6) 0.051(3) Uani 1 1 d . . .
H39A H 0.7980 0.2500 0.5735 0.061 Uiso 1 1 calc R . .
C40 C 0.8076(6) 0.3383(6) 0.6278(6) 0.054(3) Uani 1 1 d . . .
H40A H 0.7640 0.3594 0.5974 0.065 Uiso 1 1 calc R . .
C41 C 0.8517(7) 0.3724(6) 0.6883(6) 0.057(3) Uani 1 1 d . . .
H41A H 0.8374 0.4167 0.7009 0.069 Uiso 1 1 calc R . .
C42 C 0.9145(6) 0.3418(6) 0.7285(6) 0.050(3) Uani 1 1 d . . .
H42A H 0.9442 0.3648 0.7700 0.060 Uiso 1 1 calc R . .
C43 C 0.9371(6) 0.2774(6) 0.7108(6) 0.047(3) Uani 1 1 d . . .
C44 C 0.9347(7) 0.0057(7) 0.5605(7) 0.061(3) Uani 1 1 d . . .
H44A H 0.9063 0.0291 0.5187 0.073 Uiso 1 1 calc R . .
C45 C 0.9595(9) -0.0612(8) 0.5542(8) 0.077(4) Uani 1 1 d . . .
H45A H 0.9445 -0.0841 0.5088 0.092 Uiso 1 1 calc R . .
C46 C 1.0042(10) -0.0935(8) 0.6111(8) 0.085(5) Uani 1 1 d . . .
H46A H 1.0253 -0.1369 0.6048 0.102 Uiso 1 1 calc R . .
C47 C 1.0193(8) -0.0647(7) 0.6771(7) 0.072(4) Uani 1 1 d . . .
H47A H 1.0499 -0.0876 0.7182 0.087 Uiso 1 1 calc R . .
C48 C 0.9876(7) 0.0021(6) 0.6839(6) 0.052(3) Uani 1 1 d . . .
C49 C 0.8495(6) 0.1420(6) 0.5315(6) 0.051(3) Uani 1 1 d . . .
C50 C 0.8150(4) 0.1481(4) 0.4696(4) 0.069(4) Uani 1 1 d . . .
C51 C 0.7694(4) 0.1692(4) 0.3994(4) 0.091(5) Uani 1 1 d R . .
C52 C 0.7770(4) 0.2369(4) 0.3797(4) 0.128(7) Uiso 1 1 d R C .
H52A H 0.8147 0.2660 0.4083 0.153 Uiso 1 1 calc R C .
C53 C 0.7276(4) 0.2602(4) 0.3172(4) 0.127(7) Uiso 1 1 d R C .
H53A H 0.7113 0.3066 0.3123 0.153 Uiso 0.50 1 calc PR A 1
H53B H 0.7354 0.3054 0.3018 0.153 Uiso 0.50 1 d PR B 2
C54 C 0.7026(4) 0.2133(4) 0.2614(4) 0.122(13) Uiso 0.50 1 d PRD C 1
C55 C 0.7198(4) 0.1442(4) 0.2730(4) 0.087(9) Uiso 0.50 1 d PR C 1
H55A H 0.7027 0.1122 0.2349 0.104 Uiso 0.50 1 calc PR D 1
C56 C 0.7620(4) 0.1220(4) 0.3405(4) 0.064(7) Uiso 0.50 1 d PR C 1
H56A H 0.7847 0.0778 0.3472 0.077 Uiso 0.50 1 calc PR C 1
N16 N 0.6446(11) 0.2701(8) 0.2224(17) 0.120 Uiso 0.50 1 d PD C 1
O3 O 0.5836(15) 0.2365(16) 0.1940(18) 0.159(12) Uiso 0.50 1 d PD C 1
O4 O 0.6753(8) 0.3297(8) 0.2215(8) 0.075(5) Uiso 0.50 1 d PD C 1
C54' C 0.6708(8) 0.2254(8) 0.2770(8) 0.110(12) Uiso 0.50 1 d PRD C 2
C55' C 0.6633(8) 0.1577(8) 0.2967(8) 0.121(13) Uiso 0.50 1 d PR C 2
H55B H 0.6238 0.1299 0.2684 0.145 Uiso 0.50 1 calc PR C 2
C56' C 0.7135(8) 0.1305(8) 0.3578(8) 0.119(13) Uiso 0.50 1 d PR C 2
H56B H 0.7084 0.0840 0.3705 0.143 Uiso 0.50 1 calc PR C 2
N16' N 0.651(2) 0.2299(16) 0.1923(9) 0.120 Uiso 0.50 1 d PD C 2
O3' O 0.6412(19) 0.2933(15) 0.1783(18) 0.145(11) Uiso 0.50 1 d PD C 2
O4' O 0.637(2) 0.1816(18) 0.146(2) 0.196(15) Uiso 0.50 1 d PD C 2
C57 C 0.630(4) 0.144(2) 0.971(2) 0.50(5) Uiso 1 1 d D . .
H57A H 0.6643 0.1585 1.0176 0.604 Uiso 1 1 calc R . .
H57B H 0.5757 0.1475 0.9715 0.604 Uiso 1 1 calc R . .
C58 C 0.6525(15) 0.078(3) 0.939(3) 0.37(3) Uiso 1 1 d D . .
H58A H 0.6436 0.0854 0.8861 0.440 Uiso 1 1 calc R . .
H58B H 0.6155 0.0425 0.9451 0.440 Uiso 1 1 calc R . .
Cl1 Cl 0.6518(3) 0.1789(3) 0.8938(4) 0.135(2) Uani 1 1 d D . .
Cl2 Cl 0.7429(4) 0.0407(3) 0.9682(3) 0.142(2) Uani 1 1 d D . .
C59 C 0.564(3) -0.1293(16) -0.0104(15) 0.35(3) Uiso 1 1 d D . .
H59A H 0.5153 -0.1490 -0.0381 0.426 Uiso 1 1 calc R . .
H59B H 0.5857 -0.1051 -0.0464 0.426 Uiso 1 1 calc R . .
Cl3 Cl 0.6245(6) -0.2005(5) 0.0172(5) 0.209(4) Uiso 1 1 d D . .
Cl4 Cl 0.5388(9) -0.0636(8) 0.0432(9) 0.327(7) Uiso 1 1 d D . .
C60 C 0.5000 -0.0431(17) 0.2500 0.26(3) Uiso 1 2 d SD . .
H60A H 0.5386 -0.0377 0.2938 0.313 Uiso 1 1 d . . .
Cl5 Cl 0.538(2) -0.0580(19) 0.1782(14) 0.46(2) Uiso 0.50 1 d PD . .
Cl6 Cl 0.4403(13) 0.0286(14) 0.2270(14) 0.283(12) Uiso 0.50 1 d PD . .
O7 O 1.1424(9) 0.3383(10) 0.3921(9) 0.168(7) Uani 1 1 d . . .
H7 H 1.1044 0.3512 0.3498 0.253 Uiso 1 1 d . . .
H7' H 1.1650 0.3034 0.3942 0.253 Uiso 1 1 d . . .
O8 O 0.8364(15) 0.1945(16) 0.1528(14) 0.278(14) Uani 1 1 d . . .
H8 H 0.7811 0.1789 0.1296 0.417 Uiso 1 1 d . . .
H8' H 0.8185 0.2240 0.1758 0.417 Uiso 1 1 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C21 Ru1 N3 95.5(4) . 2_655 ?
C21 Ru1 N1 91.8(4) . . ?
N3 Ru1 N1 172.6(3) 2_655 . ?
C21 Ru1 N6 92.9(4) . . ?
N3 Ru1 N6 90.2(3) 2_655 . ?
N1 Ru1 N6 90.7(3) . . ?
C21 Ru1 N4 94.8(4) . . ?
N3 Ru1 N4 88.5(3) 2_655 . ?
N1 Ru1 N4 89.6(3) . . ?
N6 Ru1 N4 172.3(3) . . ?
C21 Ru1 Ru2 177.4(3) . . ?
N3 Ru1 Ru2 87.1(2) 2_655 . ?
N1 Ru1 Ru2 85.6(2) . . ?
N6 Ru1 Ru2 87.0(2) . . ?
N4 Ru1 Ru2 85.3(2) . . ?
N5 Ru2 N7 180.000(2) . . ?
N5 Ru2 N2 88.1(2) . . ?
N7 Ru2 N2 91.9(2) . . ?
N5 Ru2 N2 88.1(2) . 2_655 ?
N7 Ru2 N2 91.9(2) . 2_655 ?
N2 Ru2 N2 176.1(5) . 2_655 ?
N5 Ru2 Ru1 90.82(4) . 2_655 ?
N7 Ru2 Ru1 89.18(4) . 2_655 ?
N2 Ru2 Ru1 89.8(2) . 2_655 ?
N2 Ru2 Ru1 90.2(2) 2_655 2_655 ?
N5 Ru2 Ru1 90.82(4) . . ?
N7 Ru2 Ru1 89.18(4) . . ?
N2 Ru2 Ru1 90.2(2) . . ?
N2 Ru2 Ru1 89.8(2) 2_655 . ?
Ru1 Ru2 Ru1 178.35(7) 2_655 . ?
C1 N1 C5 117.7(9) . . ?
C1 N1 Ru1 120.6(7) . . ?
C5 N1 Ru1 121.6(7) . . ?
C6 N2 C5 121.9(8) . . ?
C6 N2 Ru2 118.7(6) . . ?
C5 N2 Ru2 119.4(6) . . ?
C10 N3 C6 118.6(9) . . ?
C10 N3 Ru1 121.1(7) . 2_655 ?
C6 N3 Ru1 120.1(6) . 2_655 ?
C15 N4 C11 117.4(9) . . ?
C15 N4 Ru1 122.1(6) . . ?
C11 N4 Ru1 120.2(7) . . ?
C15 N5 C15 123.8(12) . 2_655 ?
C15 N5 Ru2 118.1(6) . . ?
C15 N5 Ru2 118.1(6) 2_655 . ?
C16 N6 C20 118.7(9) . . ?
C16 N6 Ru1 121.1(7) . . ?
C20 N6 Ru1 120.0(6) . . ?
C20 N7 C20 122.8(12) 2_655 . ?
C20 N7 Ru2 118.6(6) 2_655 . ?
C20 N7 Ru2 118.6(6) . . ?
O1 N8 O2 120.4(17) . . ?
O1 N8 C26 119.7(16) . . ?
O2 N8 C26 119.8(14) . . ?
N1 C1 C2 123.0(10) . . ?
C3 C2 C1 118.3(11) . . ?
C2 C3 C4 120.4(11) . . ?
C3 C4 C5 121.1(10) . . ?
C4 C5 N2 126.4(9) . . ?
C4 C5 N1 119.3(9) . . ?
N2 C5 N1 114.2(8) . . ?
N2 C6 N3 116.0(9) . . ?
N2 C6 C7 124.5(9) . . ?
N3 C6 C7 118.9(10) . . ?
C8 C7 C6 120.6(11) . . ?
C9 C8 C7 119.8(10) . . ?
C8 C9 C10 118.6(11) . . ?
N3 C10 C9 123.0(10) . . ?
N4 C11 C12 123.0(10) . . ?
C11 C12 C13 119.2(10) . . ?
C14 C13 C12 118.6(11) . . ?
C13 C14 C15 120.1(10) . . ?
N4 C15 N5 115.2(9) . . ?
N4 C15 C14 121.7(9) . . ?
N5 C15 C14 122.7(9) . . ?
N6 C16 C17 122.8(10) . . ?
C16 C17 C18 119.6(10) . . ?
C19 C18 C17 117.7(11) . . ?
C18 C19 C20 120.5(11) . . ?
N6 C20 N7 116.0(9) . . ?
N6 C20 C19 120.6(9) . . ?
N7 C20 C19 123.1(9) . . ?
C22 C21 Ru1 176.1(10) . . ?
C21 C22 C23 177.9(13) . . ?
C24 C23 C28 117.4(13) . . ?
C24 C23 C22 123.2(14) . . ?
C28 C23 C22 119.4(13) . . ?
C23 C24 C25 118.4(16) . . ?
C26 C25 C24 117.7(16) . . ?
C25 C26 C27 127.4(15) . . ?
C25 C26 N8 117.2(17) . . ?
C27 C26 N8 115.2(15) . . ?
C26 C27 C28 112.5(17) . . ?
C27 C28 C23 126.4(19) . . ?
C49 Ru3 N11 94.9(4) . 2_756 ?
C49 Ru3 N14 93.6(4) . . ?
N11 Ru3 N14 87.0(4) 2_756 . ?
C49 Ru3 N12 92.7(4) . . ?
N11 Ru3 N12 92.2(3) 2_756 . ?
N14 Ru3 N12 173.6(3) . . ?
C49 Ru3 N9 91.9(4) . . ?
N11 Ru3 N9 173.1(3) 2_756 . ?
N14 Ru3 N9 91.5(4) . . ?
N12 Ru3 N9 88.5(3) . . ?
C49 Ru3 Ru4 178.0(3) . . ?
N11 Ru3 Ru4 87.1(2) 2_756 . ?
N14 Ru3 Ru4 86.7(2) . . ?
N12 Ru3 Ru4 86.9(2) . . ?
N9 Ru3 Ru4 86.1(2) . . ?
N15 Ru4 N13 180.000(3) . . ?
N15 Ru4 N10 88.5(3) . . ?
N13 Ru4 N10 91.5(3) . . ?
N15 Ru4 N10 88.5(3) . 2_756 ?
N13 Ru4 N10 91.5(3) . 2_756 ?
N10 Ru4 N10 177.0(5) . 2_756 ?
N15 Ru4 Ru3 90.25(4) . . ?
N13 Ru4 Ru3 89.75(4) . . ?
N10 Ru4 Ru3 90.6(3) . . ?
N10 Ru4 Ru3 89.4(3) 2_756 . ?
N15 Ru4 Ru3 90.25(4) . 2_756 ?
N13 Ru4 Ru3 89.75(4) . 2_756 ?
N10 Ru4 Ru3 89.4(3) . 2_756 ?
N10 Ru4 Ru3 90.6(3) 2_756 2_756 ?
Ru3 Ru4 Ru3 179.49(8) . 2_756 ?
C29 N9 C33 117.5(10) . . ?
C29 N9 Ru3 122.3(7) . . ?
C33 N9 Ru3 120.2(7) . . ?
C34 N10 C33 123.4(9) . . ?
C34 N10 Ru4 118.9(7) . . ?
C33 N10 Ru4 117.7(7) . . ?
C38 N11 C34 117.4(10) . . ?
C38 N11 Ru3 122.0(8) . 2_756 ?
C34 N11 Ru3 120.2(7) . 2_756 ?
C39 N12 C43 118.4(10) . . ?
C39 N12 Ru3 121.3(7) . . ?
C43 N12 Ru3 120.2(7) . . ?
C43 N13 C43 120.8(13) 2_756 . ?
C43 N13 Ru4 119.6(6) 2_756 . ?
C43 N13 Ru4 119.6(6) . . ?
C44 N14 C48 118.9(10) . . ?
C44 N14 Ru3 120.5(8) . . ?
C48 N14 Ru3 120.6(7) . . ?
C48 N15 C48 123.1(13) . 2_756 ?
C48 N15 Ru4 118.5(7) . . ?
C48 N15 Ru4 118.5(7) 2_756 . ?
N9 C29 C30 123.7(12) . . ?
C31 C30 C29 119.7(12) . . ?
C30 C31 C32 120.5(12) . . ?
C31 C32 C33 117.0(12) . . ?
N9 C33 N10 116.8(10) . . ?
N9 C33 C32 121.5(11) . . ?
N10 C33 C32 121.6(11) . . ?
N10 C34 C35 124.3(11) . . ?
N10 C34 N11 115.5(10) . . ?
C35 C34 N11 120.0(11) . . ?
C34 C35 C36 120.3(12) . . ?
C37 C36 C35 118.0(12) . . ?
C38 C37 C36 120.3(13) . . ?
C37 C38 N11 123.9(12) . . ?
N12 C39 C40 123.3(11) . . ?
C39 C40 C41 118.2(10) . . ?
C42 C41 C40 119.1(11) . . ?
C41 C42 C43 121.6(11) . . ?
N12 C43 N13 115.8(10) . . ?
N12 C43 C42 119.3(10) . . ?
N13 C43 C42 124.7(10) . . ?
N14 C44 C45 120.7(12) . . ?
C46 C45 C44 120.8(13) . . ?
C45 C46 C47 120.2(14) . . ?
C46 C47 C48 118.1(12) . . ?
N14 C48 N15 116.8(10) . . ?
N14 C48 C47 120.5(11) . . ?
N15 C48 C47 122.3(11) . . ?
C50 C49 Ru3 172.7(10) . . ?
C49 C50 C51 168.2(7) . . ?
C56' C51 C52 118.9(7) . . ?
C56' C51 C56 43.2(7) . . ?
C52 C51 C56 113.3 . . ?
C56' C51 C50 123.7(7) . . ?
C52 C51 C50 116.7 . . ?
C56 C51 C50 117.4 . . ?
C53 C52 C51 117.5 . . ?
C54' C53 C52 125.4(8) . . ?
C54' C53 C54 32.1(7) . . ?
C52 C53 C54 117.5 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 N16 148.4(8) . . ?
C53 C54 N16 87.1(11) . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C51 116.4 . . ?
O3 N16 O4 142(2) . . ?
O3 N16 C54 104.0(19) . . ?
O4 N16 C54 113.5(14) . . ?
C53 C54' C55' 116.9(8) . . ?
C53 C54' N16' 121.3(17) . . ?
C55' C54' N16' 108.6(13) . . ?
C56' C55' C54' 120.0 . . ?
C51 C56' C55' 121.1(7) . . ?
O4' N16' O3' 126(3) . . ?
O4' N16' C54' 129(3) . . ?
O3' N16' C54' 105(2) . . ?
C58 C57 Cl1 82(3) . . ?
C57 C58 Cl2 123(5) . . ?
C57 C58 Cl1 53.6(15) . . ?
Cl2 C58 Cl1 115(3) . . ?
C57 Cl1 C58 44.9(11) . . ?
Cl3 C59 Cl4 129.0(17) . . ?
Cl5 C60 Cl5 160(3) . 2_655 ?
Cl5 C60 Cl6 89.2(19) . 2_655 ?
Cl5 C60 Cl6 106.5(8) 2_655 2_655 ?
Cl5 C60 Cl6 106.5(8) . . ?
Cl5 C60 Cl6 89.2(19) 2_655 . ?
Cl6 C60 Cl6 74(2) 2_655 . ?
C60 Cl5 Cl6 46.2(10) . 2_655 ?
C60 Cl6 Cl6 52.8(10) . 2_655 ?
C60 Cl6 Cl5 44.5(9) . 2_655 ?
Cl6 Cl6 Cl5 74.7(13) 2_655 2_655 ?
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 C21 1.996(11) . ?
Ru1 N3 2.099(8) 2_655 ?
Ru1 N1 2.102(8) . ?
Ru1 N6 2.107(8) . ?
Ru1 N4 2.114(9) . ?
Ru1 Ru2 2.3445(7) . ?
Ru2 N5 2.007(12) . ?
Ru2 N7 2.033(12) . ?
Ru2 N2 2.033(8) . ?
Ru2 N2 2.033(8) 2_655 ?
Ru2 Ru1 2.3445(7) 2_655 ?
N1 C1 1.367(13) . ?
N1 C5 1.390(13) . ?
N2 C6 1.364(13) . ?
N2 C5 1.380(13) . ?
N3 C10 1.352(13) . ?
N3 C6 1.390(13) . ?
N3 Ru1 2.099(8) 2_655 ?
N4 C15 1.347(12) . ?
N4 C11 1.360(13) . ?
N5 C15 1.395(11) . ?
N5 C15 1.395(11) 2_655 ?
N6 C16 1.339(12) . ?
N6 C20 1.367(13) . ?
N7 C20 1.377(11) 2_655 ?
N7 C20 1.377(11) . ?
N8 O1 1.220(9) . ?
N8 O2 1.237(9) . ?
N8 C26 1.462(19) . ?
C1 C2 1.385(15) . ?
C2 C3 1.352(17) . ?
C3 C4 1.372(15) . ?
C4 C5 1.379(14) . ?
C6 C7 1.404(15) . ?
C7 C8 1.381(16) . ?
C8 C9 1.370(16) . ?
C9 C10 1.390(16) . ?
C11 C12 1.369(16) . ?
C12 C13 1.393(16) . ?
C13 C14 1.357(16) . ?
C14 C15 1.401(15) . ?
C16 C17 1.349(16) . ?
C17 C18 1.421(17) . ?
C18 C19 1.361(16) . ?
C19 C20 1.394(15) . ?
C21 C22 1.234(15) . ?
C22 C23 1.422(15) . ?
C23 C24 1.340(19) . ?
C23 C28 1.38(2) . ?
C24 C25 1.48(2) . ?
C25 C26 1.29(2) . ?
C26 C27 1.36(2) . ?
C27 C28 1.37(2) . ?
Ru3 C49 2.017(11) . ?
Ru3 N11 2.099(9) 2_756 ?
Ru3 N14 2.110(10) . ?
Ru3 N12 2.116(9) . ?
Ru3 N9 2.117(9) . ?
Ru3 Ru4 2.3534(8) . ?
Ru4 N15 2.013(12) . ?
Ru4 N13 2.016(12) . ?
Ru4 N10 2.024(9) . ?
Ru4 N10 2.024(9) 2_756 ?
Ru4 Ru3 2.3534(8) 2_756 ?
N9 C29 1.353(14) . ?
N9 C33 1.368(14) . ?
N10 C34 1.373(14) . ?
N10 C33 1.401(14) . ?
N11 C38 1.348(14) . ?
N11 C34 1.383(14) . ?
N11 Ru3 2.099(9) 2_756 ?
N12 C39 1.351(13) . ?
N12 C43 1.370(13) . ?
N13 C43 1.377(12) 2_756 ?
N13 C43 1.377(12) . ?
N14 C44 1.331(14) . ?
N14 C48 1.348(14) . ?
N15 C48 1.391(12) . ?
N15 C48 1.391(12) 2_756 ?
C29 C30 1.355(17) . ?
C30 C31 1.349(18) . ?
C31 C32 1.407(18) . ?
C32 C33 1.421(16) . ?
C34 C35 1.377(17) . ?
C35 C36 1.389(18) . ?
C36 C37 1.369(19) . ?
C37 C38 1.325(17) . ?
C39 C40 1.361(16) . ?
C40 C41 1.396(17) . ?
C41 C42 1.343(16) . ?
C42 C43 1.391(15) . ?
C44 C45 1.397(18) . ?
C45 C46 1.338(19) . ?
C46 C47 1.342(19) . ?
C47 C48 1.444(17) . ?
C49 C50 1.195(13) . ?
C50 C51 1.4451 . ?
C51 C56' 1.351(16) . ?
C51 C52 1.3899 . ?
C51 C56 1.4340 . ?
C52 C53 1.3756 . ?
C53 C54' 1.310(16) . ?
C53 C54 1.3900 . ?
C54 C55 1.3899 . ?
C54 N16 1.580(10) . ?
C55 C56 1.3900 . ?
N16 O3 1.284(10) . ?
N16 O4 1.293(10) . ?
C54' C55' 1.3900 . ?
C54' N16' 1.566(10) . ?
C55' C56' 1.3899 . ?
N16' O4' 1.268(10) . ?
N16' O3' 1.270(10) . ?
C57 C58 1.534(10) . ?
C57 Cl1 1.750(10) . ?
C58 Cl2 1.752(10) . ?
C58 Cl1 2.15(5) . ?
C59 Cl3 1.765(10) . ?
C59 Cl4 1.773(10) . ?
C60 Cl5 1.706(10) . ?
C60 Cl5 1.706(10) 2_655 ?
C60 Cl6 1.757(10) 2_655 ?
C60 Cl6 1.757(10) . ?
Cl5 Cl6 2.43(4) 2_655 ?
Cl6 Cl6 2.13(5) 2_655 ?
Cl6 Cl5 2.43(4) 2_655 ?
