#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:48:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179129 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309138.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_4309138
loop_
_publ_author_name
'Graham M. Davies'
'Simon J. A. Pope'
'Harry Adams'
'Stephen Faulkner'
'Michael D. Ward'
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
Structural and Photophysical Properties of Coordination Networks Combining
[Ru(bipy)(CN)4]2- Anions and Lanthanide(III) Cations: Rates of
Photoinduced Ru-to-Lanthanide Energy Transfer and Sensitized Near-Infrared
Luminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4656
_journal_page_last               4665
_journal_paper_doi               10.1021/ic050512k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C42 H24 N18 Nd2 O19 Ru3'
_chemical_formula_sum            'C42 H24 N18 Nd2 O19 Ru3'
_chemical_formula_weight         1676.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.599(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0504(14)
_cell_length_b                   13.7872(13)
_cell_length_c                   29.790(3)
_cell_measurement_reflns_used    6235
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      55.036
_cell_measurement_theta_min      4.533
_cell_volume                     5981.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker smart 1000'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            66457
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  0.4986
_exptl_absorpt_correction_T_min  0.4632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         13644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0290
_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)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                11093
_reflns_number_total             13644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050512ksi20050405_021846_2.cif
_cod_data_source_block           imw99
_cod_original_cell_volume        5982.0(10)
_cod_database_code               4309138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 1.239609(18) 0.19269(2) 0.714979(10) 0.01869(7) Uani 1 1 d . . .
N11 N 1.3455(2) 0.2149(2) 0.77586(11) 0.0229(7) Uani 1 1 d . . .
C12 C 1.3348(3) 0.2179(3) 0.81913(13) 0.0285(9) Uani 1 1 d . . .
H12 H 1.2750 0.2095 0.8237 0.034 Uiso 1 1 calc R . .
C13 C 1.4077(3) 0.2326(3) 0.85726(15) 0.0349(10) Uani 1 1 d . . .
H13 H 1.3978 0.2367 0.8875 0.042 Uiso 1 1 calc R . .
C14 C 1.4949(3) 0.2415(3) 0.85085(16) 0.0371(10) Uani 1 1 d . . .
H14 H 1.5463 0.2489 0.8767 0.044 Uiso 1 1 calc R . .
C15 C 1.5068(3) 0.2395(3) 0.80647(15) 0.0330(10) Uani 1 1 d . . .
H15 H 1.5664 0.2464 0.8014 0.040 Uiso 1 1 calc R . .
C16 C 1.4307(2) 0.2272(3) 0.76908(14) 0.0268(8) Uani 1 1 d . . .
C17 C 1.4349(2) 0.2330(3) 0.72053(14) 0.0270(8) Uani 1 1 d . . .
C18 C 1.5167(3) 0.2423(3) 0.70687(17) 0.0367(10) Uani 1 1 d . . .
H18 H 1.5741 0.2401 0.7293 0.044 Uiso 1 1 calc R . .
C19 C 1.5131(3) 0.2547(3) 0.66053(18) 0.0419(12) Uani 1 1 d . . .
H19 H 1.5682 0.2608 0.6506 0.050 Uiso 1 1 calc R . .
C20 C 1.4287(3) 0.2581(3) 0.62855(17) 0.0387(11) Uani 1 1 d . . .
H20 H 1.4248 0.2686 0.5966 0.046 Uiso 1 1 calc R . .
C21 C 1.3503(3) 0.2461(3) 0.64412(14) 0.0299(9) Uani 1 1 d . . .
H21 H 1.2924 0.2476 0.6221 0.036 Uiso 1 1 calc R . .
N22 N 1.3523(2) 0.2326(2) 0.68862(11) 0.0252(7) Uani 1 1 d . . .
C23 C 1.2782(2) 0.0516(3) 0.71355(12) 0.0224(8) Uani 1 1 d . . .
N23 N 1.2960(2) -0.0299(3) 0.71295(12) 0.0350(8) Uani 1 1 d . . .
C24 C 1.1949(2) 0.3316(3) 0.71996(13) 0.0233(8) Uani 1 1 d . . .
N24 N 1.1659(2) 0.4071(2) 0.72545(11) 0.0283(7) Uani 1 1 d . . .
C25 C 1.1559(3) 0.1743(3) 0.65391(13) 0.0275(9) Uani 1 1 d . . .
N25 N 1.1091(2) 0.1617(3) 0.61672(12) 0.0434(10) Uani 1 1 d . A .
C26 C 1.1418(2) 0.1477(2) 0.74326(12) 0.0198(7) Uani 1 1 d . . .
N26 N 1.0833(2) 0.1170(2) 0.75797(11) 0.0297(7) Uani 1 1 d . . .
Ru2 Ru 0.752443(19) 0.08419(2) 0.602852(9) 0.01828(7) Uani 1 1 d . . .
N27 N 0.6328(2) 0.1077(2) 0.54958(10) 0.0256(7) Uani 1 1 d . . .
C28 C 0.6300(3) 0.1378(3) 0.50628(13) 0.0325(9) Uani 1 1 d . . .
H28 H 0.6862 0.1513 0.4984 0.039 Uiso 1 1 calc R . .
C29 C 0.5485(3) 0.1498(3) 0.47280(15) 0.0441(12) Uani 1 1 d . . .
H29 H 0.5489 0.1690 0.4422 0.053 Uiso 1 1 calc R . .
C30 C 0.4662(3) 0.1336(3) 0.48432(17) 0.0496(13) Uani 1 1 d . . .
H30 H 0.4095 0.1443 0.4622 0.059 Uiso 1 1 calc R . .
C31 C 0.4676(3) 0.1017(3) 0.52817(16) 0.0395(11) Uani 1 1 d . . .
H31 H 0.4117 0.0896 0.5365 0.047 Uiso 1 1 calc R . .
C32 C 0.5518(3) 0.0872(3) 0.56055(13) 0.0275(8) Uani 1 1 d . . .
C33 C 0.5608(3) 0.0450(3) 0.60672(13) 0.0252(8) Uani 1 1 d . . .
C34 C 0.4872(3) 0.0215(3) 0.62444(16) 0.0334(10) Uani 1 1 d . . .
H34 H 0.4262 0.0321 0.6064 0.040 Uiso 1 1 calc R . .
C35 C 0.5026(3) -0.0174(3) 0.66850(17) 0.0386(11) Uani 1 1 d . . .
H35 H 0.4525 -0.0325 0.6813 0.046 Uiso 1 1 calc R . .
C36 C 0.5915(3) -0.0341(3) 0.69362(14) 0.0323(9) Uani 1 1 d . . .
H36 H 0.6038 -0.0607 0.7240 0.039 Uiso 1 1 calc R . .
C37 C 0.6621(3) -0.0115(3) 0.67392(13) 0.0251(8) Uani 1 1 d . . .
H37 H 0.7232 -0.0246 0.6910 0.030 Uiso 1 1 calc R . .
N38 N 0.6484(2) 0.0282(2) 0.63156(10) 0.0212(6) Uani 1 1 d . . .
C39 C 0.7401(2) 0.2105(3) 0.63565(12) 0.0218(8) Uani 1 1 d . . .
N39 N 0.7394(2) 0.2810(2) 0.65749(11) 0.0301(7) Uani 1 1 d . . .
C40 C 0.7720(3) -0.0425(3) 0.57235(13) 0.0280(9) Uani 1 1 d . . .
N40 N 0.7863(3) -0.1139(3) 0.55481(15) 0.0500(11) Uani 1 1 d . . .
C41 C 0.8518(2) 0.0536(3) 0.65744(12) 0.0212(7) Uani 1 1 d . . .
N41 N 0.9051(2) 0.0370(2) 0.69208(11) 0.0282(7) Uani 1 1 d . . .
C42 C 0.8398(3) 0.1514(3) 0.57378(12) 0.0251(8) Uani 1 1 d . . .
N42 N 0.8928(2) 0.1932(3) 0.55863(11) 0.0335(8) Uani 1 1 d . A .
Ru3 Ru 0.765153(18) 0.42704(2) 0.423950(9) 0.01751(7) Uani 1 1 d . . .
N43 N 0.63491(19) 0.4642(2) 0.38061(10) 0.0187(6) Uani 1 1 d . . .
C44 C 0.6178(2) 0.4889(3) 0.33552(12) 0.0234(8) Uani 1 1 d . . .
H44 H 0.6673 0.4910 0.3211 0.028 Uiso 1 1 calc R . .
C45 C 0.5305(3) 0.5112(3) 0.30953(13) 0.0266(8) Uani 1 1 d . . .
H45 H 0.5202 0.5262 0.2775 0.032 Uiso 1 1 calc R . .
C46 C 0.4579(3) 0.5115(3) 0.33047(13) 0.0279(8) Uani 1 1 d . . .
H46 H 0.3976 0.5282 0.3134 0.033 Uiso 1 1 calc R . .
C47 C 0.4755(2) 0.4873(3) 0.37643(13) 0.0251(8) Uani 1 1 d . . .
H47 H 0.4272 0.4872 0.3917 0.030 Uiso 1 1 calc R . .
C48 C 0.5645(2) 0.4626(3) 0.40094(12) 0.0215(7) Uani 1 1 d . . .
C49 C 0.5876(2) 0.4282(3) 0.44968(12) 0.0223(8) Uani 1 1 d . . .
C50 C 0.5211(3) 0.4053(3) 0.47316(13) 0.0262(8) Uani 1 1 d . . .
H50 H 0.4576 0.4105 0.4581 0.031 Uiso 1 1 calc R . .
C51 C 0.5493(3) 0.3747(3) 0.51885(14) 0.0330(9) Uani 1 1 d . . .
H51 H 0.5052 0.3594 0.5357 0.040 Uiso 1 1 calc R . .
C52 C 0.6412(3) 0.3666(3) 0.53950(13) 0.0308(9) Uani 1 1 d . . .
H52 H 0.6616 0.3470 0.5710 0.037 Uiso 1 1 calc R . .
C53 C 0.7037(3) 0.3873(3) 0.51421(12) 0.0265(8) Uani 1 1 d . . .
H53 H 0.7672 0.3808 0.5288 0.032 Uiso 1 1 calc R . .
N54 N 0.6784(2) 0.4164(2) 0.46945(10) 0.0213(6) Uani 1 1 d . . .
C55 C 0.7991(2) 0.5679(3) 0.43842(12) 0.0214(8) Uani 1 1 d . . .
N55 N 0.8256(2) 0.6471(2) 0.44627(10) 0.0261(7) Uani 1 1 d . . .
C56 C 0.7419(2) 0.2822(3) 0.41180(12) 0.0225(8) Uani 1 1 d . . .
N56 N 0.7345(2) 0.2000(3) 0.40672(13) 0.0360(8) Uani 1 1 d . . .
C57 C 0.8793(2) 0.3897(3) 0.46840(12) 0.0212(7) Uani 1 1 d . . .
N57 N 0.9458(2) 0.3654(2) 0.49502(10) 0.0267(7) Uani 1 1 d . A .
C58 C 0.8329(2) 0.4335(2) 0.37527(12) 0.0201(7) Uani 1 1 d . . .
N58 N 0.8718(2) 0.4374(2) 0.34662(11) 0.0296(7) Uani 1 1 d . . .
Nd1 Nd 1.042390(13) 0.233559(14) 0.538721(6) 0.02104(6) Uani 1 1 d . . .
O1 O 1.0237(2) 0.35398(19) 0.59947(10) 0.0355(7) Uani 1 1 d . A .
O2 O 0.9635(16) 0.1025(14) 0.4919(8) 0.045(5) Uani 0.53(5) 1 d P A 1
O2' O 0.9345(10) 0.1335(14) 0.4727(8) 0.034(4) Uani 0.47(5) 1 d P A 2
O3 O 1.1630(2) 0.1165(2) 0.53200(11) 0.0522(9) Uani 1 1 d . A .
O4 O 1.08087(18) 0.2536(2) 0.46050(9) 0.0319(6) Uani 1 1 d . A .
Nd2 Nd 0.943983(13) 0.049885(14) 0.779680(6) 0.01936(5) Uani 1 1 d . . .
O5 O 0.80680(19) 0.1535(2) 0.74879(9) 0.0348(7) Uani 1 1 d . . .
O6 O 1.02825(19) -0.0952(2) 0.76158(9) 0.0336(7) Uani 1 1 d . . .
O7 O 1.06380(18) 0.0051(2) 0.84751(9) 0.0333(6) Uani 1 1 d . . .
O8 O 0.9837(2) 0.2135(2) 0.81442(11) 0.0445(8) Uani 1 1 d . . .
O1S O 0.9329(3) 0.2945(3) 0.88784(14) 0.0794(12) Uani 1 1 d . . .
O2S O 0.72376(18) 0.2682(2) 0.79950(10) 0.0327(6) Uani 1 1 d . . .
O3S O 0.23155(18) 0.5202(2) 0.32913(11) 0.0383(7) Uani 1 1 d . . .
O4S O 0.2745(3) 0.4008(4) 0.41677(18) 0.1073(17) Uani 1 1 d . . .
O5S O 0.0029(5) 1.0320(7) 0.5644(3) 0.082(3) Uani 0.50 1 d P . .
O5S' O 0.0065(4) 0.9684(4) 0.59567(19) 0.0266(12) Uani 0.50 1 d P . .
O6S O 0.03795(18) 0.76577(18) 0.82778(9) 0.0282(6) Uani 1 1 d . . .
O7S O 0.1388(4) 0.3148(4) 0.8290(2) 0.0372(14) Uani 0.50 1 d P . .
O7S' O 0.1620(5) 0.2582(6) 0.8640(3) 0.062(2) Uani 0.50 1 d P . .
O8S O 0.9059(4) 0.4004(5) 0.8144(2) 0.0461(16) Uani 0.50 1 d P . .
O8S' O 0.9325(5) 0.4719(6) 0.8430(3) 0.068(2) Uani 0.50 1 d P . .
O9S O 0.0982(2) 0.0402(2) 0.94033(10) 0.0466(8) Uani 1 1 d . . .
O10S O 0.3294(3) 0.3057(4) 0.50796(17) 0.1113(18) Uani 1 1 d . . .
O11S O 1.26164(18) 0.00215(19) 0.59903(10) 0.0342(7) Uani 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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
C25 Ru1 C26 88.91(15) . . ?
C25 Ru1 C23 88.67(15) . . ?
C26 Ru1 C23 87.48(14) . . ?
C25 Ru1 C24 92.43(15) . . ?
C26 Ru1 C24 88.21(14) . . ?
C23 Ru1 C24 175.53(14) . . ?
C25 Ru1 N11 171.61(14) . . ?
C26 Ru1 N11 99.30(13) . . ?
C23 Ru1 N11 89.93(13) . . ?
C24 Ru1 N11 89.60(13) . . ?
C25 Ru1 N22 94.47(14) . . ?
C26 Ru1 N22 175.00(13) . . ?
C23 Ru1 N22 88.90(13) . . ?
C24 Ru1 N22 95.33(13) . . ?
N11 Ru1 N22 77.23(12) . . ?
C12 N11 C16 119.1(3) . . ?
C12 N11 Ru1 125.7(3) . . ?
C16 N11 Ru1 115.2(3) . . ?
N11 C12 C13 122.2(4) . . ?
N11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N11 C16 C15 120.9(4) . . ?
N11 C16 C17 115.5(3) . . ?
C15 C16 C17 123.5(4) . . ?
N22 C17 C18 120.9(4) . . ?
N22 C17 C16 115.5(3) . . ?
C18 C17 C16 123.6(4) . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 118.6(4) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
N22 C21 C20 122.9(4) . . ?
N22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C21 N22 C17 118.9(3) . . ?
C21 N22 Ru1 126.0(3) . . ?
C17 N22 Ru1 114.7(3) . . ?
N23 C23 Ru1 176.7(3) . . ?
N24 C24 Ru1 174.3(3) . . ?
C24 N24 Nd2 161.5(3) . 2_756 ?
N25 C25 Ru1 176.9(3) . . ?
C25 N25 Nd1 146.3(4) . . ?
N26 C26 Ru1 176.0(3) . . ?
C26 N26 Nd2 172.8(3) . . ?
C41 Ru2 C42 90.66(15) . . ?
C41 Ru2 C40 91.13(15) . . ?
C42 Ru2 C40 91.14(15) . . ?
C41 Ru2 C39 85.91(14) . . ?
C42 Ru2 C39 87.73(15) . . ?
C40 Ru2 C39 176.81(15) . . ?
C41 Ru2 N27 171.59(13) . . ?
C42 Ru2 N27 97.73(14) . . ?
C40 Ru2 N27 89.32(14) . . ?
C39 Ru2 N27 93.78(13) . . ?
C41 Ru2 N38 94.25(13) . . ?
C42 Ru2 N38 172.68(14) . . ?
C40 Ru2 N38 94.19(13) . . ?
C39 Ru2 N38 87.21(12) . . ?
N27 Ru2 N38 77.34(12) . . ?
C28 N27 C32 118.6(3) . . ?
C28 N27 Ru2 125.8(3) . . ?
C32 N27 Ru2 115.6(2) . . ?
N27 C28 C29 122.4(4) . . ?
N27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N27 C32 C31 120.8(4) . . ?
N27 C32 C33 115.4(3) . . ?
C31 C32 C33 123.8(4) . . ?
N38 C33 C34 120.9(4) . . ?
N38 C33 C32 115.2(3) . . ?
C34 C33 C32 123.9(4) . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 118.7(4) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
N38 C37 C36 122.9(4) . . ?
N38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C37 N38 C33 118.6(3) . . ?
C37 N38 Ru2 125.2(2) . . ?
C33 N38 Ru2 115.7(2) . . ?
N39 C39 Ru2 174.3(3) . . ?
N40 C40 Ru2 177.5(4) . . ?
N41 C41 Ru2 173.9(3) . . ?
C41 N41 Nd2 146.3(3) . . ?
N42 C42 Ru2 176.8(3) . . ?
C42 N42 Nd1 159.6(3) . . ?
C57 Ru3 C58 88.91(14) . . ?
C57 Ru3 C55 88.67(14) . . ?
C58 Ru3 C55 87.91(14) . . ?
C57 Ru3 C56 86.83(14) . . ?
C58 Ru3 C56 90.65(14) . . ?
C55 Ru3 C56 175.30(14) . . ?
C57 Ru3 N54 97.31(13) . . ?
C58 Ru3 N54 173.03(13) . . ?
C55 Ru3 N54 95.37(13) . . ?
C56 Ru3 N54 86.55(13) . . ?
C57 Ru3 N43 174.63(12) . . ?
C58 Ru3 N43 96.39(12) . . ?
C55 Ru3 N43 92.45(12) . . ?
C56 Ru3 N43 92.15(13) . . ?
N54 Ru3 N43 77.36(11) . . ?
C44 N43 C48 118.6(3) . . ?
C44 N43 Ru3 125.7(2) . . ?
C48 N43 Ru3 115.7(2) . . ?
N43 C44 C45 122.1(3) . . ?
N43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 118.2(3) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
N43 C48 C47 121.3(3) . . ?
N43 C48 C49 115.4(3) . . ?
C47 C48 C49 123.1(3) . . ?
N54 C49 C50 121.8(3) . . ?
N54 C49 C48 115.2(3) . . ?
C50 C49 C48 122.9(3) . . ?
C51 C50 C49 118.8(4) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C52 C51 C50 119.4(4) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 119.3(4) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
N54 C53 C52 122.7(4) . . ?
N54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C53 N54 C49 117.8(3) . . ?
C53 N54 Ru3 126.0(2) . . ?
C49 N54 Ru3 115.6(2) . . ?
N55 C55 Ru3 174.5(3) . . ?
C55 N55 Nd1 149.0(3) . 3_766 ?
N56 C56 Ru3 175.5(3) . . ?
N57 C57 Ru3 178.2(3) . . ?
C57 N57 Nd1 149.5(3) . . ?
N58 C58 Ru3 179.5(3) . . ?
C58 N58 Nd2 175.2(3) . 4_565 ?
O2 Nd1 O3 74.2(6) . . ?
O2 Nd1 N57 96.2(8) . . ?
O3 Nd1 N57 141.26(10) . . ?
O2 Nd1 N25 105.4(7) . . ?
O3 Nd1 N25 71.62(11) . . ?
N57 Nd1 N25 145.62(11) . . ?
O2 Nd1 O1 141.5(3) . . ?
O3 Nd1 O1 134.74(11) . . ?
N57 Nd1 O1 74.80(10) . . ?
N25 Nd1 O1 71.61(11) . . ?
O2 Nd1 N42 68.4(3) . . ?
O3 Nd1 N42 126.13(11) . . ?
N57 Nd1 N42 81.14(11) . . ?
N25 Nd1 N42 82.39(12) . . ?
O1 Nd1 N42 73.14(10) . . ?
O2 Nd1 N55 147.3(2) . 3_766 ?
O3 Nd1 N55 83.06(11) . 3_766 ?
N57 Nd1 N55 86.93(10) . 3_766 ?
N25 Nd1 N55 88.83(12) . 3_766 ?
O1 Nd1 N55 70.74(10) . 3_766 ?
N42 Nd1 N55 143.78(11) . 3_766 ?
O2 Nd1 O4 75.2(4) . . ?
O3 Nd1 O4 69.95(9) . . ?
N57 Nd1 O4 71.31(9) . . ?
N25 Nd1 O4 139.71(10) . . ?
O1 Nd1 O4 132.46(9) . . ?
N42 Nd1 O4 131.10(10) . . ?
N55 Nd1 O4 75.07(9) 3_766 . ?
O2 Nd1 O2' 16.8(3) . . ?
O3 Nd1 O2' 85.6(4) . . ?
N57 Nd1 O2' 79.7(6) . . ?
N25 Nd1 O2' 121.4(6) . . ?
O1 Nd1 O2' 136.7(2) . . ?
N42 Nd1 O2' 68.8(3) . . ?
N55 Nd1 O2' 142.1(4) 3_766 . ?
O4 Nd1 O2' 67.1(4) . . ?
O7 Nd2 O5 145.88(9) . . ?
O7 Nd2 O8 80.45(10) . . ?
O5 Nd2 O8 73.97(10) . . ?
O7 Nd2 O6 70.41(9) . . ?
O5 Nd2 O6 142.99(9) . . ?
O8 Nd2 O6 137.11(10) . . ?
O7 Nd2 N58 74.63(10) . 4_566 ?
O5 Nd2 N58 76.62(10) . 4_566 ?
O8 Nd2 N58 73.32(10) . 4_566 ?
O6 Nd2 N58 124.96(10) . 4_566 ?
O7 Nd2 N26 79.35(10) . . ?
O5 Nd2 N26 111.16(10) . . ?
O8 Nd2 N26 69.28(10) . . ?
O6 Nd2 N26 74.81(10) . . ?
N58 Nd2 N26 137.22(11) 4_566 . ?
O7 Nd2 N41 140.43(10) . . ?
O5 Nd2 N41 72.83(9) . . ?
O8 Nd2 N41 117.42(11) . . ?
O6 Nd2 N41 73.70(10) . . ?
N58 Nd2 N41 142.30(10) 4_566 . ?
N26 Nd2 N41 75.66(10) . . ?
O7 Nd2 N24 100.84(10) . 2_746 ?
O5 Nd2 N24 87.46(10) . 2_746 ?
O8 Nd2 N24 143.89(10) . 2_746 ?
O6 Nd2 N24 74.10(10) . 2_746 ?
N58 Nd2 N24 72.36(10) 4_566 2_746 ?
N26 Nd2 N24 146.78(10) . 2_746 ?
N41 Nd2 N24 84.62(10) . 2_746 ?
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 C25 1.951(4) . ?
Ru1 C26 1.972(4) . ?
Ru1 C23 2.034(4) . ?
Ru1 C24 2.047(4) . ?
Ru1 N11 2.113(3) . ?
Ru1 N22 2.114(3) . ?
N11 C12 1.340(5) . ?
N11 C16 1.359(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.465(6) . ?
C17 N22 1.361(5) . ?
C17 C18 1.396(5) . ?
C18 C19 1.379(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 N22 1.331(5) . ?
C21 H21 0.9500 . ?
C23 N23 1.156(5) . ?
C24 N24 1.157(5) . ?
N24 Nd2 2.550(3) 2_756 ?
C25 N25 1.166(5) . ?
N25 Nd1 2.493(3) . ?
C26 N26 1.158(4) . ?
N26 Nd2 2.521(3) . ?
Ru2 C41 1.958(4) . ?
Ru2 C42 1.978(4) . ?
Ru2 C40 2.024(4) . ?
Ru2 C39 2.028(4) . ?
Ru2 N27 2.104(3) . ?
Ru2 N38 2.110(3) . ?
N27 C28 1.346(5) . ?
N27 C32 1.369(5) . ?
C28 C29 1.383(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.468(5) . ?
C33 N38 1.359(5) . ?
C33 C34 1.380(5) . ?
C34 C35 1.383(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(5) . ?
C36 H36 0.9500 . ?
C37 N38 1.343(5) . ?
C37 H37 0.9500 . ?
C39 N39 1.171(5) . ?
C40 N40 1.159(5) . ?
C41 N41 1.159(5) . ?
N41 Nd2 2.533(3) . ?
C42 N42 1.163(5) . ?
N42 Nd1 2.531(3) . ?
Ru3 C57 1.955(4) . ?
Ru3 C58 1.974(4) . ?
Ru3 C55 2.026(4) . ?
Ru3 C56 2.044(4) . ?
Ru3 N54 2.111(3) . ?
Ru3 N43 2.121(3) . ?
N43 C44 1.346(4) . ?
N43 C48 1.346(4) . ?
C44 C45 1.381(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.369(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.483(5) . ?
C49 N54 1.354(4) . ?
C49 C50 1.394(5) . ?
C50 C51 1.385(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(5) . ?
C52 H52 0.9500 . ?
C53 N54 1.352(4) . ?
C53 H53 0.9500 . ?
C55 N55 1.165(5) . ?
N55 Nd1 2.532(3) 3_766 ?
C56 N56 1.145(5) . ?
C57 N57 1.159(4) . ?
N57 Nd1 2.481(3) . ?
C58 N58 1.152(4) . ?
N58 Nd2 2.506(3) 4_565 ?
Nd1 O2 2.405(9) . ?
Nd1 O3 2.475(3) . ?
Nd1 O1 2.524(3) . ?
Nd1 N55 2.532(3) 3_766 ?
Nd1 O4 2.554(3) . ?
Nd1 O2' 2.607(13) . ?
Nd2 O7 2.425(3) . ?
Nd2 O5 2.488(3) . ?
Nd2 O8 2.491(3) . ?
Nd2 O6 2.499(3) . ?
Nd2 N58 2.506(3) 4_566 ?
Nd2 N24 2.550(3) 2_746 ?
O5S O5S' 1.271(11) . ?
O7S O7S' 1.281(9) . ?
O8S O8S' 1.298(10) . ?
