#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:39:36 +0100 (vie 25 de mar de 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005442.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_7005442
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            'C112 H100 K2 N32 Nd2 O18 Ru4'
_chemical_formula_weight         2953.20
_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                 100.949(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3600(9)
_cell_length_b                   27.9387(16)
_cell_length_c                   17.3122(11)
_cell_measurement_reflns_used    8526
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.17
_cell_volume                     6819.2(7)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            188070
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_correction_T_min  0.7189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.504
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11993
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1298P)²+11.3854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2083
_reflns_number_gt                8993
_reflns_number_total             11993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702235b.txt
_cod_data_source_block           imw571m
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005442
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
Nd1 Nd -0.26430(2) 0.020482(13) -0.64734(2) 0.03129(15) Uani 1 1 d . . .
Ru1 Ru 0.06816(4) 0.12388(2) -0.53562(4) 0.03577(19) Uani 1 1 d . . .
Ru2 Ru -0.42950(5) -0.13238(2) -0.82386(4) 0.0433(2) Uani 1 1 d . . .
K1A K -0.8683(3) 0.00839(15) -0.9141(2) 0.0384(9) Uani 0.40 1 d PU . 1
K1B K -0.9093(3) -0.00998(18) -0.9972(4) 0.0389(13) Uani 0.30 1 d PU . 2
K1C K -0.9876(4) 0.0100(2) -1.0742(4) 0.0476(14) Uani 0.30 1 d PU . 3
C1 C 0.2599(5) 0.1660(3) -0.4438(4) 0.0388(17) Uani 1 1 d . . .
H1 H 0.2739 0.1348 -0.4231 0.047 Uiso 1 1 calc R . .
C2 C 0.3244(6) 0.2024(3) -0.4198(5) 0.049(2) Uani 1 1 d . . .
H2 H 0.3811 0.1958 -0.3832 0.059 Uiso 1 1 calc R . .
C3 C 0.3070(6) 0.2473(3) -0.4482(5) 0.057(2) Uani 1 1 d . . .
H3 H 0.3512 0.2722 -0.4312 0.068 Uiso 1 1 calc R . .
C4 C 0.2239(6) 0.2572(3) -0.5026(6) 0.052(2) Uani 1 1 d . . .
C5 C 0.1984(8) 0.3019(3) -0.5392(6) 0.066(3) Uani 1 1 d . . .
H5 H 0.2409 0.3280 -0.5264 0.079 Uiso 1 1 calc R . .
C6 C 0.1186(9) 0.3092(3) -0.5903(7) 0.073(3) Uani 1 1 d . . .
H6 H 0.1054 0.3401 -0.6123 0.088 Uiso 1 1 calc R . .
C7 C 0.0509(7) 0.2710(3) -0.6132(7) 0.068(3) Uani 1 1 d . . .
C8 C -0.0327(8) 0.2747(4) -0.6692(8) 0.090(4) Uani 1 1 d . . .
H8 H -0.0488 0.3041 -0.6962 0.108 Uiso 1 1 calc R . .
C9 C -0.0908(7) 0.2362(4) -0.6849(7) 0.083(4) Uani 1 1 d . . .
H9 H -0.1474 0.2383 -0.7234 0.100 Uiso 1 1 calc R . .
C10 C -0.0670(6) 0.1933(3) -0.6441(6) 0.062(3) Uani 1 1 d . . .
H10 H -0.1103 0.1673 -0.6532 0.074 Uiso 1 1 calc R . .
C11 C 0.0736(6) 0.2259(3) -0.5777(5) 0.050(2) Uani 1 1 d . . .
C12 C 0.1600(5) 0.2188(3) -0.5240(5) 0.0416(18) Uani 1 1 d . . .
C13 C -0.0450(5) 0.0854(2) -0.5729(5) 0.0418(18) Uani 1 1 d . . .
C14 C 0.0139(6) 0.1384(3) -0.4367(6) 0.051(2) Uani 1 1 d . . .
C15 C 0.1172(6) 0.1072(3) -0.6357(6) 0.051(2) Uani 1 1 d . . .
C16 C 0.1349(5) 0.0680(3) -0.4828(5) 0.0387(17) Uani 1 1 d . . .
C17 C -0.2441(6) 0.0598(3) -0.4534(5) 0.0452(19) Uani 1 1 d . . .
H17 H -0.1796 0.0530 -0.4550 0.054 Uiso 1 1 calc R . .
C18 C -0.2652(7) 0.0800(3) -0.3852(5) 0.052(2) Uani 1 1 d . . .
H18 H -0.2159 0.0878 -0.3423 0.062 Uiso 1 1 calc R . .
C19 C -0.3553(7) 0.0882(3) -0.3810(5) 0.054(2) Uani 1 1 d . . .
H19 H -0.3696 0.1023 -0.3347 0.065 Uiso 1 1 calc R . .
C20 C -0.4298(6) 0.0765(2) -0.4430(4) 0.0407(18) Uani 1 1 d . . .
C21 C -0.5277(6) 0.0817(3) -0.4426(5) 0.047(2) Uani 1 1 d . . .
H21 H -0.5462 0.0947 -0.3971 0.057 Uiso 1 1 calc R . .
C22 C -0.5948(6) 0.0692(3) -0.5025(5) 0.046(2) Uani 1 1 d . . .
H22 H -0.6595 0.0723 -0.4983 0.055 Uiso 1 1 calc R . .
C23 C -0.5708(5) 0.0510(2) -0.5740(5) 0.0353(16) Uani 1 1 d . . .
C24 C -0.6404(5) 0.0388(3) -0.6394(5) 0.047(2) Uani 1 1 d . . .
H24 H -0.7058 0.0429 -0.6383 0.057 Uiso 1 1 calc R . .
C25 C -0.6120(5) 0.0205(2) -0.7056(5) 0.0415(18) Uani 1 1 d . . .
H25 H -0.6573 0.0118 -0.7508 0.050 Uiso 1 1 calc R . .
C26 C -0.5147(5) 0.0152(2) -0.7041(4) 0.0364(17) Uani 1 1 d . . .
H26 H -0.4959 0.0019 -0.7493 0.044 Uiso 1 1 calc R . .
C27 C -0.4750(5) 0.0452(2) -0.5791(4) 0.0325(16) Uani 1 1 d . . .
C28 C -0.4026(5) 0.0571(2) -0.5127(4) 0.0339(16) Uani 1 1 d . . .
C29 C -0.2801(5) 0.1454(2) -0.6127(5) 0.0420(18) Uani 1 1 d . . .
H29 H -0.2383 0.1361 -0.5657 0.050 Uiso 1 1 calc R . .
C30 C -0.3108(6) 0.1937(3) -0.6206(5) 0.048(2) Uani 1 1 d . . .
H30 H -0.2878 0.2165 -0.5808 0.057 Uiso 1 1 calc R . .
C31 C -0.3736(6) 0.2067(3) -0.6861(5) 0.047(2) Uani 1 1 d . . .
H31 H -0.3971 0.2385 -0.6918 0.056 Uiso 1 1 calc R . .
C32 C -0.4033(5) 0.1729(3) -0.7452(5) 0.0411(18) Uani 1 1 d . . .
C33 C -0.4705(7) 0.1843(3) -0.8167(5) 0.058(2) Uani 1 1 d . . .
H33 H -0.4991 0.2150 -0.8230 0.070 Uiso 1 1 calc R . .
C34 C -0.4921(7) 0.1515(3) -0.8737(6) 0.064(3) Uani 1 1 d . . .
H34 H -0.5372 0.1593 -0.9195 0.077 Uiso 1 1 calc R . .
C35 C -0.4492(6) 0.1050(3) -0.8676(5) 0.051(2) Uani 1 1 d . . .
C36 C -0.4623(8) 0.0712(4) -0.9307(5) 0.067(3) Uani 1 1 d . . .
H36 H -0.5030 0.0785 -0.9792 0.081 Uiso 1 1 calc R . .
C37 C -0.4161(8) 0.0286(3) -0.9208(5) 0.063(3) Uani 1 1 d . . .
H37 H -0.4229 0.0061 -0.9626 0.076 Uiso 1 1 calc R . .
C38 C -0.3588(6) 0.0185(3) -0.8490(5) 0.046(2) Uani 1 1 d . . .
H38 H -0.3279 -0.0117 -0.8429 0.055 Uiso 1 1 calc R . .
C39 C -0.3877(5) 0.0922(2) -0.7970(4) 0.0372(17) Uani 1 1 d . . .
C40 C -0.3669(5) 0.1261(2) -0.7351(4) 0.0310(15) Uani 1 1 d . . .
C41 C -0.2399(7) -0.1813(3) -0.7447(5) 0.051(2) Uani 1 1 d . . .
H41 H -0.2216 -0.1513 -0.7206 0.061 Uiso 1 1 calc R . .
C42 C -0.1792(8) -0.2203(3) -0.7274(6) 0.070(3) Uani 1 1 d . . .
H42 H -0.1204 -0.2173 -0.6918 0.084 Uiso 1 1 calc R . .
C43 C -0.2073(10) -0.2643(3) -0.7644(8) 0.082(4) Uani 1 1 d . . .
H43 H -0.1672 -0.2914 -0.7527 0.098 Uiso 1 1 calc R . .
C44 C -0.2900(9) -0.2688(3) -0.8160(7) 0.068(3) Uani 1 1 d . . .
C45 C -0.3269(11) -0.3129(3) -0.8592(8) 0.087(4) Uani 1 1 d . . .
H45 H -0.2915 -0.3417 -0.8491 0.105 Uiso 1 1 calc R . .
C46 C -0.4072(11) -0.3135(4) -0.9111(8) 0.089(4) Uani 1 1 d . . .
H46 H -0.4290 -0.3429 -0.9356 0.107 Uiso 1 1 calc R . .
C47 C -0.4596(10) -0.2731(4) -0.9305(7) 0.081(4) Uani 1 1 d . . .
C48 C -0.5410(11) -0.2706(5) -0.9901(7) 0.097(5) Uani 1 1 d . . .
H48 H -0.5605 -0.2978 -1.0220 0.116 Uiso 1 1 calc R . .
C49 C -0.5921(10) -0.2293(5) -1.0023(6) 0.090(4) Uani 1 1 d . . .
H49 H -0.6482 -0.2282 -1.0414 0.109 Uiso 1 1 calc R . .
C50 C -0.5628(8) -0.1887(4) -0.9579(6) 0.076(3) Uani 1 1 d . . .
H50 H -0.5996 -0.1604 -0.9677 0.091 Uiso 1 1 calc R . .
C51 C -0.4340(8) -0.2291(3) -0.8892(6) 0.063(3) Uani 1 1 d . . .
C52 C -0.3459(8) -0.2283(3) -0.8302(6) 0.063(3) Uani 1 1 d . . .
C53 C -0.3702(5) -0.0853(2) -0.7463(4) 0.0339(16) Uani 1 1 d . . .
C54 C -0.3568(7) -0.1043(3) -0.9032(5) 0.051(2) Uani 1 1 d . . .
C55 C -0.5345(8) -0.0871(4) -0.8590(5) 0.064(3) Uani 1 1 d . . .
C56 C -0.5010(6) -0.1635(3) -0.7466(5) 0.0427(18) Uani 1 1 d . . .
N1 N 0.1786(4) 0.1729(2) -0.4950(4) 0.0385(14) Uani 1 1 d . . .
N2 N 0.0130(4) 0.1877(2) -0.5936(4) 0.0478(17) Uani 1 1 d . . .
N3 N -0.1160(5) 0.0650(2) -0.5951(4) 0.0496(18) Uani 1 1 d . . .
N4 N -0.0158(6) 0.1443(3) -0.3800(6) 0.079(3) Uani 1 1 d . . .
N5 N 0.1408(6) 0.0978(4) -0.6928(5) 0.077(3) Uani 1 1 d . . .
N6 N -0.3101(4) 0.0494(2) -0.5169(4) 0.0361(14) Uani 1 1 d . . .
N7 N -0.4474(4) 0.02749(18) -0.6443(3) 0.0299(13) Uani 1 1 d . . .
N8 N -0.3333(4) -0.0568(2) -0.7006(3) 0.0349(13) Uani 1 1 d . . .
N9 N -0.3070(4) 0.1126(2) -0.6676(4) 0.0349(14) Uani 1 1 d . . .
N10 N -0.3224(5) -0.1849(2) -0.7937(4) 0.0470(17) Uani 1 1 d . . .
N11 N -0.4851(6) -0.1883(3) -0.9023(4) 0.058(2) Uani 1 1 d . . .
N13 N -0.3127(6) -0.0879(3) -0.9479(4) 0.063(2) Uani 1 1 d . . .
N14 N -0.5406(5) -0.1833(2) -0.7043(4) 0.0533(18) Uani 1 1 d . . .
N16 N -0.3440(4) 0.0485(2) -0.7873(3) 0.0340(13) Uani 1 1 d . . .
N17 N -0.5980(8) -0.0612(4) -0.8802(6) 0.097(3) Uani 1 1 d . . .
O1 O -0.1503(5) -0.0013(2) -0.7291(4) 0.0729(19) Uani 1 1 d . . .
H1B H -0.1876 -0.0189 -0.7570 0.087 Uiso 1 1 d R . .
H1C H -0.1066 -0.0218 -0.7153 0.087 Uiso 1 1 d R . .
O2 O -0.8636(11) 0.0566(6) -1.1503(10) 0.092(5) Uani 0.50 1 d P . .
O3 O -0.8876(11) 0.0009(5) -0.7638(11) 0.100(5) Uani 0.50 1 d P . .
O4 O -0.7152(14) 0.0178(6) -0.9380(11) 0.115(7) Uani 0.50 1 d P . .
O5 O 0.2146(14) 0.6371(9) -0.3084(11) 0.138(8) Uani 0.50 1 d P . .
O6 O 0.0250(7) 0.5236(3) -0.1216(7) 0.130(4) Uani 1 1 d . . .
H6B H 0.0494 0.5166 -0.1611 0.156 Uiso 1 1 d R . .
H6C H -0.0113 0.5007 -0.1145 0.156 Uiso 1 1 d R . .
O7 O -0.2717(6) 0.2063(4) -0.2998(7) 0.161(6) Uani 1 1 d . . .
H7B H -0.3314 0.2092 -0.3142 0.193 Uiso 1 1 d R . .
H7C H -0.2717 0.1801 -0.2748 0.193 Uiso 1 1 d R . .
O8 O -0.1917(6) 0.1991(3) -0.4303(5) 0.114(3) Uani 1 1 d . . .
H8B H -0.1962 0.2050 -0.3830 0.137 Uiso 1 1 d R . .
H8C H -0.1416 0.1819 -0.4172 0.137 Uiso 1 1 d R . .
O9 O -0.1109(12) 0.2845(6) -0.4436(11) 0.101(4) Uani 0.50 1 d PU A 1
O9' O -0.0164(12) 0.2835(6) -0.4063(11) 0.104(4) Uani 0.50 1 d PU B 2
O10 O -0.0295(11) 0.3951(5) -0.7360(8) 0.201(6) Uani 1 1 d . . .
H10B H -0.0738 0.3791 -0.7639 0.242 Uiso 1 1 d R . .
H10C H 0.0074 0.4149 -0.7524 0.242 Uiso 1 1 d R . .
O11 O -0.7276(15) 0.1236(7) -0.8422(9) 0.110(5) Uani 0.50 1 d PU C 1
O11' O -0.8305(15) 0.1181(7) -0.8453(9) 0.109(5) Uani 0.50 1 d PU D 2
N15 N 0.1789(4) 0.0363(2) -0.4496(4) 0.0439(16) 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'
K K 0.2009 0.2494 '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
O1 Nd1 N15 86.1(2) . 3_554 ?
O1 Nd1 N8 80.3(2) . . ?
N15 Nd1 N8 78.74(19) 3_554 . ?
O1 Nd1 N3 73.2(2) . . ?
N15 Nd1 N3 78.0(2) 3_554 . ?
N8 Nd1 N3 145.7(2) . . ?
O1 Nd1 N16 76.0(2) . . ?
N15 Nd1 N16 154.9(2) 3_554 . ?
N8 Nd1 N16 80.90(18) . . ?
N3 Nd1 N16 112.6(2) . . ?
O1 Nd1 N6 153.1(2) . . ?
N15 Nd1 N6 77.5(2) 3_554 . ?
N8 Nd1 N6 116.39(19) . . ?
N3 Nd1 N6 82.5(2) . . ?
N16 Nd1 N6 125.32(18) . . ?
O1 Nd1 N7 144.1(2) . . ?
N15 Nd1 N7 113.75(19) 3_554 . ?
N8 Nd1 N7 75.12(18) . . ?
N3 Nd1 N7 137.9(2) . . ?
N16 Nd1 N7 74.51(17) . . ?
N6 Nd1 N7 62.84(18) . . ?
O1 Nd1 N9 109.2(2) . . ?
N15 Nd1 N9 142.0(2) 3_554 . ?
N8 Nd1 N9 136.83(18) . . ?
N3 Nd1 N9 73.93(19) . . ?
N16 Nd1 N9 62.22(18) . . ?
N6 Nd1 N9 73.94(18) . . ?
N7 Nd1 N9 74.06(16) . . ?
O1 Nd1 H1B 18.2 . . ?
N15 Nd1 H1B 90.0 3_554 . ?
N8 Nd1 H1B 63.7 . . ?
N3 Nd1 H1B 91.4 . . ?
N16 Nd1 H1B 67.7 . . ?
N6 Nd1 H1B 166.9 . . ?
N7 Nd1 H1B 127.1 . . ?
N9 Nd1 H1B 115.6 . . ?
C13 Ru1 C16 91.0(3) . . ?
C13 Ru1 C15 89.7(3) . . ?
C16 Ru1 C15 89.9(3) . . ?
C13 Ru1 C14 87.7(3) . . ?
C16 Ru1 C14 89.8(3) . . ?
C15 Ru1 C14 177.4(3) . . ?
C13 Ru1 N1 172.6(3) . . ?
C16 Ru1 N1 95.3(3) . . ?
C15 Ru1 N1 94.1(3) . . ?
C14 Ru1 N1 88.5(3) . . ?
C13 Ru1 N2 95.4(3) . . ?
C16 Ru1 N2 172.9(3) . . ?
C15 Ru1 N2 87.0(3) . . ?
C14 Ru1 N2 93.6(3) . . ?
N1 Ru1 N2 78.6(2) . . ?
C53 Ru2 C55 89.3(3) . . ?
C53 Ru2 C56 92.5(3) . . ?
C55 Ru2 C56 91.5(4) . . ?
C53 Ru2 C54 89.5(3) . . ?
C55 Ru2 C54 90.3(4) . . ?
C56 Ru2 C54 177.3(3) . . ?
C53 Ru2 N10 95.5(3) . . ?
C55 Ru2 N10 175.2(3) . . ?
C56 Ru2 N10 88.6(3) . . ?
C54 Ru2 N10 89.5(3) . . ?
C53 Ru2 N11 174.7(3) . . ?
C55 Ru2 N11 95.9(4) . . ?
C56 Ru2 N11 86.0(3) . . ?
C54 Ru2 N11 91.8(3) . . ?
N10 Ru2 N11 79.3(3) . . ?
O4 K1A O3 117.2(6) . . ?
O4 K1A K1A 128.0(5) . 3_353 ?
O3 K1A K1A 114.6(4) . 3_353 ?
K1B K1B O4 146.4(4) 3_353 . ?
K1B K1B O2 101.0(4) 3_353 . ?
O4 K1B O2 79.3(4) . . ?
K1C K1C O2 140.1(5) 3_353 . ?
K1C K1C O3 133.7(4) 3_353 3_353 ?
O2 K1C O3 85.8(5) . 3_353 ?
N1 C1 C2 122.9(8) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.2(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C12 117.1(8) . . ?
C3 C4 C5 126.1(8) . . ?
C12 C4 C5 116.8(9) . . ?
C6 C5 C4 123.5(9) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C5 C6 C7 121.4(9) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C11 117.8(9) . . ?
C8 C7 C6 125.4(9) . . ?
C11 C7 C6 116.8(9) . . ?
C9 C8 C7 119.6(9) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.7(10) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 122.6(9) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N2 C11 C7 121.4(8) . . ?
N2 C11 C12 117.8(7) . . ?
C7 C11 C12 120.8(8) . . ?
N1 C12 C4 122.4(7) . . ?
N1 C12 C11 116.8(7) . . ?
C4 C12 C11 120.7(7) . . ?
N3 C13 Ru1 175.8(7) . . ?
N4 C14 Ru1 176.8(8) . . ?
N5 C15 Ru1 177.2(8) . . ?
N15 C16 Ru1 176.2(6) . . ?
N6 C17 C18 123.3(8) . . ?
N6 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C19 C18 C17 119.2(8) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 121.8(8) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 126.0(8) . . ?
C19 C20 C28 116.1(8) . . ?
C21 C20 C28 117.9(7) . . ?
C22 C21 C20 123.1(8) . . ?
C22 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C21 C22 C23 120.7(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C27 118.5(7) . . ?
C24 C23 C22 122.1(7) . . ?
C27 C23 C22 119.5(7) . . ?
C25 C24 C23 118.8(7) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 118.3(7) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
N7 C26 C25 124.5(7) . . ?
N7 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
N7 C27 C23 122.6(7) . . ?
N7 C27 C28 117.9(6) . . ?
C23 C27 C28 119.5(6) . . ?
N6 C28 C27 119.1(6) . . ?
N6 C28 C20 121.7(7) . . ?
C27 C28 C20 119.2(7) . . ?
N9 C29 C30 123.0(7) . . ?
N9 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 118.8(8) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 119.4(7) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C40 118.8(7) . . ?
C31 C32 C33 122.4(7) . . ?
C40 C32 C33 118.8(7) . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 122.0(8) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C39 C35 C36 117.6(8) . . ?
C39 C35 C34 118.9(8) . . ?
C36 C35 C34 123.4(8) . . ?
C37 C36 C35 119.5(8) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 119.0(8) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
N16 C38 C37 124.4(7) . . ?
N16 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
N16 C39 C35 122.0(7) . . ?
N16 C39 C40 118.5(6) . . ?
C35 C39 C40 119.4(7) . . ?
N9 C40 C32 121.4(7) . . ?
N9 C40 C39 118.0(6) . . ?
C32 C40 C39 120.4(7) . . ?
N10 C41 C42 121.7(9) . . ?
N10 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C43 118.1(11) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 H42 120.9 . . ?
C44 C43 C42 121.5(10) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C52 116.7(10) . . ?
C43 C44 C45 126.6(10) . . ?
C52 C44 C45 116.7(12) . . ?
C46 C45 C44 122.3(11) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 121.8(11) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C48 124.4(11) . . ?
C46 C47 C51 120.6(13) . . ?
C48 C47 C51 115.0(12) . . ?
C49 C48 C47 120.2(10) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 120.6(13) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
N11 C50 C49 122.2(12) . . ?
N11 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
N11 C51 C47 124.0(11) . . ?
N11 C51 C52 118.2(8) . . ?
C47 C51 C52 117.8(11) . . ?
N10 C52 C44 123.7(11) . . ?
N10 C52 C51 115.8(8) . . ?
C44 C52 C51 120.4(9) . . ?
N8 C53 Ru2 178.7(6) . . ?
N13 C54 Ru2 178.5(8) . . ?
N17 C55 Ru2 178.4(10) . . ?
N14 C56 Ru2 176.6(7) . . ?
C1 N1 C12 117.2(6) . . ?
C1 N1 Ru1 129.2(5) . . ?
C12 N1 Ru1 113.6(5) . . ?
C10 N2 C11 118.7(7) . . ?
C10 N2 Ru1 128.0(6) . . ?
C11 N2 Ru1 113.2(5) . . ?
C13 N3 Nd1 177.6(7) . . ?
C17 N6 C28 117.8(7) . . ?
C17 N6 Nd1 121.6(5) . . ?
C28 N6 Nd1 120.4(5) . . ?
C26 N7 C27 117.4(6) . . ?
C26 N7 Nd1 123.2(5) . . ?
C27 N7 Nd1 119.4(4) . . ?
C53 N8 Nd1 159.6(5) . . ?
C29 N9 C40 118.4(6) . . ?
C29 N9 Nd1 123.1(5) . . ?
C40 N9 Nd1 118.2(4) . . ?
C41 N10 C52 118.1(8) . . ?
C41 N10 Ru2 128.7(5) . . ?
C52 N10 Ru2 113.2(7) . . ?
C50 N11 C51 117.9(8) . . ?
C50 N11 Ru2 129.2(7) . . ?
C51 N11 Ru2 112.8(7) . . ?
C38 N16 C39 117.4(6) . . ?
C38 N16 Nd1 121.9(5) . . ?
C39 N16 Nd1 119.6(5) . . ?
Nd1 O1 H1B 93.3 . . ?
Nd1 O1 H1C 123.2 . . ?
H1B O1 H1C 97.2 . . ?
K1C O2 K1B 29.0(2) . . ?
K1A O3 K1C 42.6(3) . 3_353 ?
K1A O4 K1B 32.0(3) . . ?
H6B O6 H6C 107.5 . . ?
H7B O7 H7C 97.7 . . ?
H8B O8 H8C 93.9 . . ?
H10B O10 H10C 126.8 . . ?
C16 N15 Nd1 166.7(6) . 3_554 ?
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 O1 2.436(6) . ?
Nd1 N15 2.460(6) 3_554 ?
Nd1 N8 2.479(6) . ?
Nd1 N3 2.483(7) . ?
Nd1 N16 2.596(6) . ?
Nd1 N6 2.597(6) . ?
Nd1 N7 2.647(6) . ?
Nd1 N9 2.654(6) . ?
Nd1 H1B 2.6125 . ?
Ru1 C13 1.952(8) . ?
Ru1 C16 1.965(8) . ?
Ru1 C15 2.045(10) . ?
Ru1 C14 2.051(10) . ?
Ru1 N1 2.113(6) . ?
Ru1 N2 2.123(6) . ?
Ru2 C53 1.956(7) . ?
Ru2 C55 1.975(11) . ?
Ru2 C56 2.031(9) . ?
Ru2 C54 2.034(9) . ?
Ru2 N10 2.118(7) . ?
Ru2 N11 2.123(7) . ?
K1A O4 2.328(17) . ?
K1A O3 2.678(19) . ?
K1A K1A 4.371(8) 3_353 ?
K1B K1B 2.649(9) 3_353 ?
K1B O4 2.89(2) . ?
K1B O2 3.402(19) . ?
K1C K1C 2.716(13) 3_353 ?
K1C O2 2.738(18) . ?
K1C O3 3.04(2) 3_353 ?
C1 N1 1.339(9) . ?
C1 C2 1.385(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.353(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(13) . ?
C3 H3 0.9500 . ?
C4 C12 1.413(11) . ?
C4 C5 1.417(13) . ?
C5 C6 1.324(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.447(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(15) . ?
C7 C11 1.412(11) . ?
C8 C9 1.357(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(12) . ?
C9 H9 0.9500 . ?
C10 N2 1.314(10) . ?
C10 H10 0.9500 . ?
C11 N2 1.373(10) . ?
C11 C12 1.415(12) . ?
C12 N1 1.385(9) . ?
C13 N3 1.168(10) . ?
C14 N4 1.155(11) . ?
C15 N5 1.134(11) . ?
C16 N15 1.173(9) . ?
C17 N6 1.340(9) . ?
C17 C18 1.393(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.330(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.415(12) . ?
C20 C28 1.444(10) . ?
C21 C22 1.320(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.440(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(11) . ?
C23 C27 1.404(10) . ?
C24 C25 1.385(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(10) . ?
C25 H25 0.9500 . ?
C26 N7 1.321(9) . ?
C26 H26 0.9500 . ?
C27 N7 1.359(9) . ?
C27 C28 1.434(10) . ?
C28 N6 1.362(9) . ?
C29 N9 1.324(9) . ?
C29 C30 1.417(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.359(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(11) . ?
C31 H31 0.9500 . ?
C32 C40 1.407(10) . ?
C32 C33 1.452(11) . ?
C33 C34 1.338(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.433(12) . ?
C34 H34 0.9500 . ?
C35 C39 1.412(11) . ?
C35 C36 1.428(12) . ?
C36 C37 1.357(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(12) . ?
C37 H37 0.9500 . ?
C38 N16 1.342(9) . ?
C38 H38 0.9500 . ?
C39 N16 1.367(9) . ?
C39 C40 1.419(10) . ?
C40 N9 1.365(9) . ?
C41 N10 1.324(11) . ?
C41 C42 1.391(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.408(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.350(16) . ?
C43 H43 0.9500 . ?
C44 C52 1.381(13) . ?
C44 C45 1.486(15) . ?
C45 C46 1.320(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.364(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.406(19) . ?
C47 C51 1.434(12) . ?
C48 C49 1.362(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(14) . ?
C49 H49 0.9500 . ?
C50 N11 1.329(13) . ?
C50 H50 0.9500 . ?
C51 N11 1.352(13) . ?
C51 C52 1.467(15) . ?
C52 N10 1.379(10) . ?
C53 N8 1.176(9) . ?
C54 N13 1.182(11) . ?
C55 N17 1.167(12) . ?
C56 N14 1.151(10) . ?
O1 H1B 0.8153 . ?
O1 H1C 0.8498 . ?
O3 K1C 3.04(2) 3_353 ?
O6 H6B 0.8497 . ?
O6 H6C 0.8500 . ?
O7 H7B 0.8498 . ?
O7 H7C 0.8499 . ?
O8 H8B 0.8499 . ?
O8 H8C 0.8596 . ?
O10 H10B 0.8499 . ?
O10 H10C 0.8500 . ?
N15 Nd1 2.460(6) 3_554 ?
