#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005445.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_7005445
loop_
_publ_author_name
'Baca, Svetlana G.'
'Adams, Harry'
'Sykes, Daniel'
'Faulkner, Stephen'
'Ward, Michael D.'
_publ_section_title
;
 Three-component coordination networks based on [Ru(phen)(CN)4]2?
 anions, near-infrared luminescent lanthanide(iii) cations, and
 ancillary oligopyridine ligands: structures and photophysical
 properties
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              2419
_journal_paper_doi               10.1039/b702235b
_journal_year                    2007
_chemical_formula_sum            'C72 H80 N22 Nd2 O20 Ru3'
_chemical_formula_weight         2165.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.497(3)
_cell_length_b                   26.744(2)
_cell_length_c                   11.8709(11)
_cell_measurement_reflns_used    7025
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.29
_cell_volume                     8094.7(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50490
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    1.892
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.513
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         6852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+37.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                5912
_reflns_number_total             6852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702235b.txt
_cod_data_source_block           imw513m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        8094.7(13)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7005445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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
Nd1 Nd 0.639335(11) 0.277782(9) 1.33343(2) 0.01734(9) Uani 1 1 d . . .
Ru2 Ru 0.5000 0.131274(18) 1.2500 0.01333(13) Uani 1 2 d S . .
Ru3 Ru 0.754350(16) 0.383092(13) 1.00703(3) 0.01465(11) Uani 1 1 d . . .
C1 C 0.71097(19) 0.46455(18) 1.1711(4) 0.0190(11) Uani 1 1 d . . .
H1A H 0.6963 0.4379 1.2136 0.023 Uiso 1 1 calc R . .
C2 C 0.7037(2) 0.51377(18) 1.2089(4) 0.0220(11) Uani 1 1 d . . .
H2 H 0.6843 0.5199 1.2758 0.026 Uiso 1 1 calc R . .
C3 C 0.7243(2) 0.55295(18) 1.1500(4) 0.0235(12) Uani 1 1 d . . .
H3A H 0.7194 0.5863 1.1755 0.028 Uiso 1 1 calc R . .
C4 C 0.7526(2) 0.54340(17) 1.0516(4) 0.0180(11) Uani 1 1 d . . .
C5 C 0.7774(2) 0.58151(18) 0.9858(4) 0.0254(12) Uani 1 1 d . . .
H5 H 0.7740 0.6155 1.0082 0.030 Uiso 1 1 calc R . .
C6 C 0.8054(2) 0.57042(17) 0.8928(4) 0.0235(12) Uani 1 1 d . . .
H6A H 0.8210 0.5965 0.8501 0.028 Uiso 1 1 calc R . .
C7 C 0.8118(2) 0.51950(17) 0.8577(4) 0.0174(11) Uani 1 1 d . . .
C8 C 0.8413(2) 0.50558(17) 0.7621(4) 0.0198(11) Uani 1 1 d . . .
H8A H 0.8569 0.5304 0.7157 0.024 Uiso 1 1 calc R . .
C9 C 0.8470(2) 0.45609(17) 0.7371(4) 0.0185(11) Uani 1 1 d . . .
H9A H 0.8674 0.4462 0.6739 0.022 Uiso 1 1 calc R . .
C10 C 0.82284(19) 0.41995(17) 0.8044(4) 0.0168(11) Uani 1 1 d . . .
H10A H 0.8274 0.3857 0.7857 0.020 Uiso 1 1 calc R . .
C11 C 0.78845(19) 0.48114(16) 0.9204(4) 0.0149(10) Uani 1 1 d . . .
C12 C 0.75870(19) 0.49313(16) 1.0186(4) 0.0147(10) Uani 1 1 d . . .
C13 C 0.7159(2) 0.34461(17) 1.1226(4) 0.0183(11) Uani 1 1 d . . .
C14 C 0.6847(2) 0.38589(17) 0.9201(4) 0.0228(12) Uani 1 1 d . . .
C15 C 0.8218(2) 0.37722(16) 1.0972(4) 0.0173(11) Uani 1 1 d . . .
C16 C 0.7781(2) 0.32307(17) 0.9257(4) 0.0197(11) Uani 1 1 d . . .
C17 C 0.6297(2) 0.40146(19) 1.4448(5) 0.0269(12) Uani 1 1 d . . .
H17A H 0.6477 0.3858 1.5053 0.032 Uiso 1 1 calc R . .
C18 C 0.6226(2) 0.4535(2) 1.4487(5) 0.0302(13) Uani 1 1 d . . .
H18A H 0.6344 0.4722 1.5120 0.036 Uiso 1 1 calc R . .
C19 C 0.5987(2) 0.4770(2) 1.3609(5) 0.0290(13) Uani 1 1 d . . .
H19A H 0.5941 0.5122 1.3619 0.035 Uiso 1 1 calc R . .
C20 C 0.5811(2) 0.44892(19) 1.2694(4) 0.0251(12) Uani 1 1 d . . .
C21 C 0.5561(2) 0.4711(2) 1.1734(5) 0.0328(14) Uani 1 1 d . . .
H21A H 0.5539 0.5065 1.1673 0.039 Uiso 1 1 calc R . .
C22 C 0.5356(2) 0.4421(2) 1.0916(5) 0.0322(14) Uani 1 1 d . . .
H22A H 0.5199 0.4575 1.0278 0.039 Uiso 1 1 calc R . .
C23 C 0.5369(2) 0.3889(2) 1.0984(4) 0.0266(12) Uani 1 1 d . . .
C24 C 0.5106(2) 0.3580(2) 1.0223(4) 0.0327(14) Uani 1 1 d . . .
H24A H 0.4922 0.3721 0.9604 0.039 Uiso 1 1 calc R . .
C25 C 0.5114(2) 0.3078(2) 1.0375(4) 0.0330(14) Uani 1 1 d . . .
H25A H 0.4924 0.2866 0.9880 0.040 Uiso 1 1 calc R . .
C26 C 0.5404(2) 0.2874(2) 1.1268(4) 0.0287(13) Uani 1 1 d . . .
H26A H 0.5414 0.2520 1.1349 0.034 Uiso 1 1 calc R . .
C27 C 0.5637(2) 0.36603(19) 1.1883(4) 0.0231(12) Uani 1 1 d . . .
C28 C 0.5870(2) 0.39635(18) 1.2746(4) 0.0218(11) Uani 1 1 d . . .
C29 C 0.56219(19) 0.07038(17) 1.4302(4) 0.0180(11) Uani 1 1 d . . .
H29A H 0.5732 0.1017 1.4594 0.022 Uiso 1 1 calc R . .
C30 C 0.5776(2) 0.02683(19) 1.4861(4) 0.0241(12) Uani 1 1 d . . .
H30A H 0.5983 0.0290 1.5524 0.029 Uiso 1 1 calc R . .
C31 C 0.5631(2) -0.01899(18) 1.4455(4) 0.0225(12) Uani 1 1 d . . .
H31A H 0.5736 -0.0487 1.4831 0.027 Uiso 1 1 calc R . .
C32 C 0.5323(2) -0.02152(17) 1.3476(4) 0.0185(11) Uani 1 1 d . . .
C33 C 0.5153(2) -0.06747(16) 1.2967(4) 0.0236(12) Uani 1 1 d . . .
H33 H 0.5256 -0.0984 1.3291 0.028 Uiso 1 1 calc R . .
C34 C 0.51704(19) 0.02420(15) 1.2980(4) 0.0136(10) Uani 1 1 d . . .
C35 C 0.5417(2) 0.18364(17) 1.3261(4) 0.0171(11) Uani 1 1 d . . .
C36 C 0.5569(2) 0.13451(16) 1.1296(4) 0.0191(11) Uani 1 1 d . . .
N1 N 0.73765(15) 0.45391(14) 1.0781(3) 0.0145(8) Uani 1 1 d . . .
N2 N 0.79377(16) 0.43149(13) 0.8935(3) 0.0146(9) Uani 1 1 d . . .
N3 N 0.69127(18) 0.32405(15) 1.1902(3) 0.0226(10) Uani 1 1 d . . .
N4 N 0.6441(2) 0.38534(17) 0.8775(4) 0.0354(12) Uani 1 1 d . . .
N5 N 0.86058(19) 0.37139(15) 1.1467(4) 0.0236(10) Uani 1 1 d . . .
N6 N 0.79797(19) 0.29060(15) 0.8759(4) 0.0281(11) Uani 1 1 d . . .
N7 N 0.61254(17) 0.37314(15) 1.3609(3) 0.0221(10) Uani 1 1 d . . .
N8 N 0.56662(17) 0.31539(15) 1.2006(3) 0.0236(10) Uani 1 1 d . . .
N9 N 0.56921(17) 0.21475(14) 1.3603(3) 0.0194(9) Uani 1 1 d . . .
N10 N 0.53277(16) 0.06981(13) 1.3382(3) 0.0139(8) Uani 1 1 d . . .
N11 N 0.58866(18) 0.14043(14) 1.0609(3) 0.0223(10) Uani 1 1 d . . .
O1W O 0.61526(16) 0.27934(13) 1.5324(3) 0.0339(10) Uani 1 1 d . . .
H1B H 0.6266 0.3008 1.5794 0.041 Uiso 1 1 d R . .
H1C H 0.5925 0.2582 1.5544 0.041 Uiso 1 1 d R . .
O2W O 0.71578(14) 0.31391(12) 1.4304(3) 0.0241(8) Uani 1 1 d . . .
H2B H 0.7274 0.2948 1.4819 0.029 Uiso 1 1 d R . .
H2C H 0.7415 0.3133 1.3848 0.029 Uiso 1 1 d R . .
O3W O 0.64545(15) 0.22734(13) 1.1538(3) 0.0286(9) Uani 1 1 d . . .
H3B H 0.6329 0.1985 1.1404 0.034 Uiso 1 1 d R . .
H3C H 0.6488 0.2451 1.0948 0.034 Uiso 1 1 d R . .
O4W O 0.56272(15) 0.20420(13) 1.6502(3) 0.0299(9) Uani 1 1 d . . .
H4B H 0.5797 0.1769 1.6478 0.036 Uiso 1 1 d R . .
H4C H 0.5555 0.2017 1.7199 0.036 Uiso 1 1 d R . .
O6W O 0.45366(17) 0.20588(14) 1.6145(3) 0.0367(10) Uani 1 1 d . . .
H6B H 0.4403 0.1855 1.5676 0.044 Uiso 1 1 d R . .
H6C H 0.4868 0.2077 1.6210 0.044 Uiso 1 1 d R . .
O7W O 0.7399(2) 0.27625(17) 0.6378(4) 0.0577(14) Uani 1 1 d . . .
H7B H 0.7732 0.2754 0.6429 0.069 Uiso 1 1 d R . .
H7C H 0.7308 0.2483 0.6654 0.069 Uiso 1 1 d R . .
O8W O 0.30333(18) 0.20595(16) 1.7033(4) 0.0467(11) Uani 1 1 d . . .
H8B H 0.3240 0.2221 1.6606 0.056 Uiso 1 1 d R . .
H8C H 0.3179 0.1815 1.7367 0.056 Uiso 1 1 d R . .
O9W O 0.6630(2) 0.3373(2) 0.6732(4) 0.0728(16) Uani 1 1 d . . .
H9C H 0.6789 0.3100 0.7116 0.087 Uiso 1 1 d R . .
H9B H 0.6566 0.3475 0.7486 0.087 Uiso 1 1 d R . .
O10W O 0.36574(16) 0.26829(14) 1.5631(3) 0.0361(10) Uani 1 1 d . . .
H10B H 0.3981 0.2605 1.5644 0.043 Uiso 1 1 d R . .
H10C H 0.3668 0.3000 1.5614 0.043 Uiso 1 1 d R . .
O5W' O 0.5492(6) 0.5879(5) 1.2431(13) 0.100(5) Uani 0.50 1 d P A 1
O5W O 0.5555(8) 0.6263(6) 1.2346(15) 0.144(8) Uani 0.50 1 d P B 2
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
O1W Nd1 O2W 74.92(12) . . ?
O1W Nd1 N9 72.88(13) . . ?
O2W Nd1 N9 141.10(12) . . ?
O1W Nd1 N6 88.74(14) . 2_655 ?
O2W Nd1 N6 71.58(12) . 2_655 ?
N9 Nd1 N6 86.40(14) . 2_655 ?
O1W Nd1 N3 141.95(13) . . ?
O2W Nd1 N3 72.69(13) . . ?
N9 Nd1 N3 144.23(13) . . ?
N6 Nd1 N3 99.36(15) 2_655 . ?
O1W Nd1 O3W 147.24(12) . . ?
O2W Nd1 O3W 123.73(12) . . ?
N9 Nd1 O3W 77.88(12) . . ?
N6 Nd1 O3W 74.84(13) 2_655 . ?
N3 Nd1 O3W 69.87(12) . . ?
O1W Nd1 N8 113.31(14) . . ?
O2W Nd1 N8 133.44(12) . . ?
N9 Nd1 N8 80.14(13) . . ?
N6 Nd1 N8 148.97(14) 2_655 . ?
N3 Nd1 N8 77.03(14) . . ?
O3W Nd1 N8 75.06(13) . . ?
O1W Nd1 N7 78.49(12) . . ?
O2W Nd1 N7 76.68(12) . . ?
N9 Nd1 N7 116.82(13) . . ?
N6 Nd1 N7 147.92(14) 2_655 . ?
N3 Nd1 N7 75.12(13) . . ?
O3W Nd1 N7 129.10(12) . . ?
N8 Nd1 N7 61.73(13) . . ?
C35 Ru2 C35 89.8(3) . 3_657 ?
C35 Ru2 C36 84.69(19) . . ?
C35 Ru2 C36 91.85(19) 3_657 . ?
C35 Ru2 C36 91.85(19) . 3_657 ?
C35 Ru2 C36 84.69(19) 3_657 3_657 ?
C36 Ru2 C36 175.1(2) . 3_657 ?
C35 Ru2 N10 170.67(18) . 3_657 ?
C35 Ru2 N10 96.42(16) 3_657 3_657 ?
C36 Ru2 N10 88.12(16) . 3_657 ?
C36 Ru2 N10 95.66(16) 3_657 3_657 ?
C35 Ru2 N10 96.42(16) . . ?
C35 Ru2 N10 170.67(18) 3_657 . ?
C36 Ru2 N10 95.66(16) . . ?
C36 Ru2 N10 88.12(16) 3_657 . ?
N10 Ru2 N10 78.4(2) 3_657 . ?
C16 Ru3 C13 93.93(19) . . ?
C16 Ru3 C15 86.26(19) . . ?
C13 Ru3 C15 90.82(19) . . ?
C16 Ru3 C14 92.8(2) . . ?
C13 Ru3 C14 86.5(2) . . ?
C15 Ru3 C14 177.10(18) . . ?
C16 Ru3 N1 170.74(17) . . ?
C13 Ru3 N1 95.13(17) . . ?
C15 Ru3 N1 91.69(16) . . ?
C14 Ru3 N1 89.65(17) . . ?
C16 Ru3 N2 92.32(17) . . ?
C13 Ru3 N2 173.72(16) . . ?
C15 Ru3 N2 88.89(17) . . ?
C14 Ru3 N2 93.90(17) . . ?
N1 Ru3 N2 78.61(14) . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C12 117.6(4) . . ?
C3 C4 C5 123.7(4) . . ?
C12 C4 C5 118.6(4) . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C11 C7 C8 117.4(4) . . ?
C11 C7 C6 119.6(4) . . ?
C8 C7 C6 123.0(4) . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 H10A 118.6 . . ?
C9 C10 H10A 118.6 . . ?
N2 C11 C7 122.9(4) . . ?
N2 C11 C12 117.4(4) . . ?
C7 C11 C12 119.7(4) . . ?
N1 C12 C4 122.9(4) . . ?
N1 C12 C11 117.1(4) . . ?
C4 C12 C11 120.0(4) . . ?
N3 C13 Ru3 176.3(5) . . ?
N4 C14 Ru3 175.0(5) . . ?
N5 C15 Ru3 176.5(4) . . ?
N6 C16 Ru3 171.6(4) . . ?
N7 C17 C18 123.3(5) . . ?
N7 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C19 C20 C28 117.8(5) . . ?
C19 C20 C21 122.7(5) . . ?
C28 C20 C21 119.5(5) . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 121.6(5) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C24 C23 C27 117.8(5) . . ?
C24 C23 C22 122.9(5) . . ?
C27 C23 C22 119.2(5) . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
N8 C26 C25 122.8(5) . . ?
N8 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
N8 C27 C23 122.6(5) . . ?
N8 C27 C28 117.5(4) . . ?
C23 C27 C28 119.8(5) . . ?
N7 C28 C20 122.4(5) . . ?
N7 C28 C27 118.5(4) . . ?
C20 C28 C27 119.0(5) . . ?
N10 C29 C30 122.8(4) . . ?
N10 C29 H29A 118.6 . . ?
C30 C29 H29A 118.6 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 H31A 120.5 . . ?
C32 C31 H31A 120.5 . . ?
C31 C32 C34 117.2(4) . . ?
C31 C32 C33 123.9(4) . . ?
C34 C32 C33 118.8(4) . . ?
C33 C33 C32 121.2(3) 3_657 . ?
C33 C33 H33 119.4 3_657 . ?
C32 C33 H33 119.4 . . ?
N10 C34 C32 123.1(4) . . ?
N10 C34 C34 117.0(2) . 3_657 ?
C32 C34 C34 119.9(3) . 3_657 ?
N9 C35 Ru2 172.7(4) . . ?
N11 C36 Ru2 174.5(4) . . ?
C1 N1 C12 117.7(4) . . ?
C1 N1 Ru3 128.8(3) . . ?
C12 N1 Ru3 113.5(3) . . ?
C10 N2 C11 117.7(4) . . ?
C10 N2 Ru3 128.9(3) . . ?
C11 N2 Ru3 113.3(3) . . ?
C13 N3 Nd1 178.5(4) . . ?
C16 N6 Nd1 158.7(4) . 2_654 ?
C17 N7 C28 117.5(4) . . ?
C17 N7 Nd1 123.7(3) . . ?
C28 N7 Nd1 117.9(3) . . ?
C26 N8 C27 117.4(4) . . ?
C26 N8 Nd1 122.1(4) . . ?
C27 N8 Nd1 118.8(3) . . ?
C35 N9 Nd1 151.4(4) . . ?
C29 N10 C34 117.6(4) . . ?
C29 N10 Ru2 128.4(3) . . ?
C34 N10 Ru2 113.8(3) . . ?
Nd1 O1W H1B 124.2 . . ?
Nd1 O1W H1C 117.2 . . ?
H1B O1W H1C 118.4 . . ?
Nd1 O2W H2B 112.0 . . ?
Nd1 O2W H2C 107.8 . . ?
H2B O2W H2C 100.4 . . ?
Nd1 O3W H3B 128.1 . . ?
Nd1 O3W H3C 113.7 . . ?
H3B O3W H3C 113.1 . . ?
H4B O4W H4C 94.3 . . ?
H6B O6W H6C 119.6 . . ?
H7B O7W H7C 103.0 . . ?
H8B O8W H8C 113.6 . . ?
H9C O9W H9B 80.9 . . ?
H10B O10W H10C 102.3 . . ?
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
Nd1 O1W 2.441(4) . ?
Nd1 O2W 2.461(3) . ?
Nd1 N9 2.478(4) . ?
Nd1 N6 2.481(5) 2_655 ?
Nd1 N3 2.485(4) . ?
Nd1 O3W 2.528(3) . ?
Nd1 N8 2.633(4) . ?
Nd1 N7 2.660(4) . ?
Ru2 C35 1.976(5) . ?
Ru2 C35 1.976(5) 3_657 ?
Ru2 C36 2.039(6) . ?
Ru2 C36 2.039(6) 3_657 ?
Ru2 N10 2.121(4) 3_657 ?
Ru2 N10 2.121(4) . ?
Ru3 C16 1.969(5) . ?
Ru3 C13 1.976(5) . ?
Ru3 C15 2.032(6) . ?
Ru3 C14 2.054(6) . ?
Ru3 N1 2.117(4) . ?
Ru3 N2 2.121(4) . ?
C1 N1 1.327(6) . ?
C1 C2 1.403(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.365(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(7) . ?
C3 H3A 0.9500 . ?
C4 C12 1.409(6) . ?
C4 C5 1.431(7) . ?
C5 C6 1.348(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.433(7) . ?
C6 H6A 0.9500 . ?
C7 C11 1.400(6) . ?
C7 C8 1.411(7) . ?
C8 C9 1.364(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.398(6) . ?
C9 H9A 0.9500 . ?
C10 N2 1.328(6) . ?
C10 H10A 0.9500 . ?
C11 N2 1.372(6) . ?
C11 C12 1.427(6) . ?
C12 N1 1.374(6) . ?
C13 N3 1.157(6) . ?
C14 N4 1.154(7) . ?
C15 N5 1.161(6) . ?
C16 N6 1.166(6) . ?
C17 N7 1.325(7) . ?
C17 C18 1.406(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.361(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.394(8) . ?
C19 H19A 0.9500 . ?
C20 C28 1.415(7) . ?
C20 C21 1.435(7) . ?
C21 C22 1.348(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.426(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(8) . ?
C23 C27 1.406(7) . ?
C24 C25 1.354(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.404(8) . ?
C25 H25A 0.9500 . ?
C26 N8 1.333(7) . ?
C26 H26A 0.9500 . ?
C27 N8 1.364(6) . ?
C27 C28 1.436(7) . ?
C28 N7 1.363(6) . ?
C29 N10 1.325(6) . ?
C29 C30 1.397(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.368(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.404(7) . ?
C31 H31A 0.9500 . ?
C32 C34 1.412(6) . ?
C32 C33 1.436(7) . ?
C33 C33 1.355(10) 3_657 ?
C33 H33 0.9500 . ?
C34 N10 1.370(6) . ?
C34 C34 1.434(9) 3_657 ?
C35 N9 1.162(6) . ?
C36 N11 1.159(6) . ?
N6 Nd1 2.481(5) 2_654 ?
O1W H1B 0.8500 . ?
O1W H1C 0.8501 . ?
O2W H2B 0.8498 . ?
O2W H2C 0.8501 . ?
O3W H3B 0.8498 . ?
O3W H3C 0.8504 . ?
O4W H4B 0.8499 . ?
O4W H4C 0.8501 . ?
O6W H6B 0.8501 . ?
O6W H6C 0.8493 . ?
O7W H7B 0.8509 . ?
O7W H7C 0.8497 . ?
O8W H8B 0.8494 . ?
O8W H8C 0.8500 . ?
O9W H9C 0.9499 . ?
O9W H9B 0.9500 . ?
O10W H10B 0.8500 . ?
O10W H10C 0.8501 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1B O9W 0.85 1.75 2.584(6) 167.1 1_556
O1W H1C O4W 0.85 1.99 2.791(5) 156.7 .
O2W H2B O7W 0.85 1.94 2.730(5) 153.7 1_556
O2W H2C O8W 0.85 1.96 2.790(6) 164.6 4_558
O3W H3B N11 0.85 2.14 2.952(5) 160.0 .
O3W H3C O10W 0.85 2.01 2.812(5) 157.2 3_657
O4W H4B N5 0.85 2.00 2.813(6) 160.9 2_655
O4W H4C O6W 0.85 1.98 2.824(5) 170.4 3_658
O6W H6B N11 0.85 2.08 2.927(6) 173.7 3_657
O6W H6C O4W 0.85 1.97 2.813(6) 172.2 .
O7W H7B O3W 0.85 2.08 2.930(7) 179.3 2_654
O7W H7C O8W 0.85 2.11 2.883(7) 150.4 3_657
O8W H8B O10W 0.85 2.00 2.843(6) 172.0 .
O8W H8C N5 0.85 2.26 3.095(6) 168.0 4_458
O9W H9C O7W 0.95 2.00 2.587(8) 117.9 .
O9W H9B N4 0.95 1.86 2.787(7) 163.8 .
O10W H10B O6W 0.85 2.12 2.861(6) 145.2 .
O10W H10C N4 0.85 2.41 3.219(6) 159.1 3_657
