#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:57:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180365 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/34/7203436.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_7203436
loop_
_publ_author_name
'Baca, Svetlana G.'
'Adams, Harry'
'Ward, Michael D.'
_publ_section_title
;
 Three-component coordination networks based on [Ru(phen)(CN)4]2?
 anions, lanthanide(iii) cations and ancillary oligopyridine ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              635
_journal_paper_doi               10.1039/b605990m
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C56 H60 K N16 O14 Ru2 Yb'
_chemical_formula_weight         1595.48
_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                 101.957(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2730(7)
_cell_length_b                   27.8052(14)
_cell_length_c                   17.0891(9)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.21
_cell_volume                     6634.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker Apex 2 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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            105540
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  0.8903
_exptl_absorpt_correction_T_min  0.5696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3188
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.896
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         14163
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                10279
_reflns_number_total             14163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605990m.txt
_cod_data_source_block           imw521
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203436
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
Yb1 Yb 0.231690(19) 0.480391(11) 0.854320(17) 0.02176(11) Uani 1 1 d . . .
Ru1 Ru 0.43675(4) 0.61994(2) 1.03994(3) 0.02418(15) Uani 1 1 d . . .
Ru2 Ru 0.07409(5) 0.63503(2) 0.68319(4) 0.03531(17) Uani 1 1 d . . .
K1 K 0.60505(16) 0.55433(8) 0.50964(12) 0.0346(6) Uani 0.769(4) 1 d PU . 1
O20 O 0.4889(13) 0.5200(6) 0.5314(10) 0.085(5) Uiso 0.50 1 d P . 1
O21 O 0.6182(7) 0.4957(4) 0.5783(6) 0.037(2) Uiso 0.50 1 d P A 1
K1' K 0.5900(5) 0.5186(3) 0.5243(4) 0.0354(14) Uani 0.231(4) 1 d PU . 2
N1 N 0.4967(4) 0.6816(2) 1.1036(4) 0.0364(15) Uani 1 1 d . . .
N2 N 0.3284(4) 0.6721(2) 1.0039(4) 0.0279(13) Uani 1 1 d . . .
N3 N 0.3159(4) 0.5361(2) 0.9450(3) 0.0268(13) Uani 1 1 d . . .
N4 N 0.3696(6) 0.5886(4) 1.1985(5) 0.065(2) Uani 1 1 d . . .
N5 N 0.1871(5) 0.6855(2) 0.7168(4) 0.0381(16) Uani 1 1 d . . .
N6 N 0.0233(6) 0.6941(3) 0.6072(4) 0.054(2) Uani 1 1 d . . .
N7 N -0.1085(7) 0.5711(5) 0.6244(6) 0.097(4) Uani 1 1 d . . .
N8 N -0.0345(5) 0.6848(3) 0.8077(5) 0.0458(18) Uani 1 1 d . . .
N9 N 0.1794(6) 0.5943(3) 0.5512(4) 0.0506(19) Uani 1 1 d . . .
N10 N 0.1671(4) 0.5537(2) 0.8013(3) 0.0251(13) Uani 1 1 d . . .
N11 N 0.1928(4) 0.3918(2) 0.8366(3) 0.0275(13) Uani 1 1 d . . .
N12 N 0.1606(4) 0.4550(2) 0.7149(3) 0.0269(13) Uani 1 1 d . . .
N13 N 0.1932(4) 0.4539(2) 0.9828(4) 0.0303(14) Uani 1 1 d . . .
N14 N 0.0556(4) 0.4744(2) 0.8516(3) 0.0248(13) Uani 1 1 d . . .
N23 N 0.5217(6) 0.6433(3) 0.8860(5) 0.062(2) Uani 1 1 d . . .
N24 N 0.6259(4) 0.5614(2) 1.0950(4) 0.0311(14) Uani 1 1 d . . .
C1 C 0.5782(6) 0.6846(3) 1.1575(6) 0.053(3) Uani 1 1 d . . .
H1 H 0.6166 0.6574 1.1680 0.063 Uiso 1 1 calc R . .
C2 C 0.6086(7) 0.7273(4) 1.1994(7) 0.066(3) Uani 1 1 d . . .
H2 H 0.6660 0.7281 1.2369 0.079 Uiso 1 1 calc R . .
C3 C 0.5538(7) 0.7668(4) 1.1848(7) 0.070(3) Uani 1 1 d . . .
H3 H 0.5738 0.7952 1.2119 0.084 Uiso 1 1 calc R . .
C4 C 0.4673(6) 0.7657(3) 1.1293(6) 0.052(2) Uani 1 1 d . . .
C5 C 0.4058(8) 0.8060(3) 1.1078(7) 0.065(3) Uani 1 1 d . . .
H5 H 0.4237 0.8357 1.1312 0.079 Uiso 1 1 calc R . .
C6 C 0.3226(8) 0.8022(3) 1.0546(7) 0.058(3) Uani 1 1 d . . .
H6 H 0.2840 0.8293 1.0428 0.069 Uiso 1 1 calc R . .
C7 C 0.2912(6) 0.7574(3) 1.0152(6) 0.047(2) Uani 1 1 d . . .
C8 C 0.2055(6) 0.7504(3) 0.9601(6) 0.049(2) Uani 1 1 d . . .
H8 H 0.1646 0.7763 0.9443 0.059 Uiso 1 1 calc R . .
C9 C 0.1817(6) 0.7059(3) 0.9295(5) 0.042(2) Uani 1 1 d . . .
H9 H 0.1237 0.7011 0.8938 0.050 Uiso 1 1 calc R . .
C10 C 0.2445(5) 0.6672(3) 0.9515(4) 0.0330(17) Uani 1 1 d . . .
H10 H 0.2276 0.6371 0.9292 0.040 Uiso 1 1 calc R . .
C11 C 0.3518(5) 0.7165(3) 1.0354(5) 0.0350(18) Uani 1 1 d . . .
C12 C 0.4405(5) 0.7216(3) 1.0900(5) 0.0371(19) Uani 1 1 d . . .
C13 C 0.3635(5) 0.5661(3) 0.9802(4) 0.0249(15) Uani 1 1 d . . .
C14 C 0.3903(5) 0.5999(3) 1.1403(5) 0.0370(19) Uani 1 1 d . . .
C15 C 0.5531(5) 0.5809(3) 1.0742(4) 0.0270(15) Uani 1 1 d . . .
C16 C 0.4897(5) 0.6365(3) 0.9409(5) 0.0357(18) Uani 1 1 d . . .
C17 C 0.2694(6) 0.6805(3) 0.7662(5) 0.041(2) Uani 1 1 d . . .
H17 H 0.2847 0.6502 0.7881 0.049 Uiso 1 1 calc R . .
C18 C 0.3360(8) 0.7171(3) 0.7886(6) 0.058(3) Uani 1 1 d . . .
H18 H 0.3939 0.7116 0.8239 0.069 Uiso 1 1 calc R . .
C19 C 0.3123(9) 0.7626(4) 0.7558(8) 0.071(3) Uani 1 1 d . . .
H19 H 0.3536 0.7884 0.7706 0.085 Uiso 1 1 calc R . .
C20 C 0.2291(9) 0.7689(3) 0.7026(7) 0.065(3) Uani 1 1 d . . .
C21 C 0.2002(13) 0.8144(4) 0.6641(10) 0.092(5) Uani 1 1 d . . .
H21 H 0.2379 0.8415 0.6794 0.110 Uiso 1 1 calc R . .
C22 C 0.1224(14) 0.8188(4) 0.6081(10) 0.104(6) Uani 1 1 d . . .
H22 H 0.1082 0.8486 0.5837 0.124 Uiso 1 1 calc R . .
C23 C 0.0568(10) 0.7781(5) 0.5824(7) 0.081(4) Uani 1 1 d . . .
C24 C -0.0227(13) 0.7789(6) 0.5206(9) 0.101(6) Uani 1 1 d . . .
H24 H -0.0387 0.8068 0.4908 0.121 Uiso 1 1 calc R . .
C25 C -0.0772(11) 0.7392(6) 0.5036(7) 0.095(5) Uani 1 1 d . . .
H25 H -0.1303 0.7397 0.4616 0.114 Uiso 1 1 calc R . .
C26 C -0.0541(8) 0.6965(5) 0.5495(6) 0.073(4) Uani 1 1 d . . .
H26 H -0.0941 0.6698 0.5387 0.088 Uiso 1 1 calc R . .
C27 C 0.0793(8) 0.7336(4) 0.6234(6) 0.056(3) Uani 1 1 d . . .
C28 C 0.1654(7) 0.7295(3) 0.6833(6) 0.052(2) Uani 1 1 d . . .
C29 C 0.1322(5) 0.5846(3) 0.7584(4) 0.0270(16) Uani 1 1 d . . .
C30 C 0.0049(6) 0.6652(3) 0.7640(5) 0.0388(19) Uani 1 1 d . . .
C31 C 0.1407(6) 0.6082(3) 0.5999(5) 0.0393(19) Uani 1 1 d . . .
C32 C -0.0391(7) 0.5930(4) 0.6460(5) 0.059(3) Uani 1 1 d . . .
C33 C 0.2186(5) 0.3584(3) 0.8923(5) 0.0320(17) Uani 1 1 d . . .
H33 H 0.2578 0.3676 0.9405 0.038 Uiso 1 1 calc R . .
C34 C 0.1907(6) 0.3104(3) 0.8833(6) 0.045(2) Uani 1 1 d . . .
H34 H 0.2141 0.2878 0.9227 0.054 Uiso 1 1 calc R . .
C35 C 0.1274(6) 0.2971(3) 0.8144(5) 0.043(2) Uani 1 1 d . . .
H35 H 0.1048 0.2657 0.8079 0.052 Uiso 1 1 calc R . .
C36 C 0.0980(6) 0.3306(3) 0.7550(5) 0.0366(18) Uani 1 1 d . . .
C37 C 0.0328(7) 0.3193(3) 0.6801(6) 0.052(2) Uani 1 1 d . . .
H37 H 0.0041 0.2892 0.6730 0.063 Uiso 1 1 calc R . .
C38 C 0.0134(7) 0.3517(3) 0.6213(6) 0.055(3) Uani 1 1 d . . .
H38 H -0.0294 0.3437 0.5743 0.066 Uiso 1 1 calc R . .
C39 C 0.0575(6) 0.3994(3) 0.6285(5) 0.043(2) Uani 1 1 d . . .
C40 C 0.0474(6) 0.4315(3) 0.5657(5) 0.046(2) Uani 1 1 d . . .
H40 H 0.0086 0.4240 0.5164 0.055 Uiso 1 1 calc R . .
C41 C 0.0954(7) 0.4744(3) 0.5769(5) 0.046(2) Uani 1 1 d . . .
H41 H 0.0917 0.4959 0.5347 0.055 Uiso 1 1 calc R . .
C42 C 0.1500(6) 0.4855(3) 0.6524(4) 0.0324(17) Uani 1 1 d . . .
H42 H 0.1804 0.5152 0.6598 0.039 Uiso 1 1 calc R . .
C43 C 0.1160(5) 0.4120(3) 0.7025(4) 0.0320(17) Uani 1 1 d . . .
C44 C 0.1352(5) 0.3770(3) 0.7669(4) 0.0269(15) Uani 1 1 d . . .
C45 C 0.2603(6) 0.4438(3) 1.0470(4) 0.0351(18) Uani 1 1 d . . .
H45 H 0.3237 0.4506 1.0456 0.042 Uiso 1 1 calc R . .
C46 C 0.2405(6) 0.4233(3) 1.1167(5) 0.0387(19) Uani 1 1 d . . .
H46 H 0.2897 0.4164 1.1601 0.046 Uiso 1 1 calc R . .
C47 C 0.1482(6) 0.4139(3) 1.1196(5) 0.0396(19) Uani 1 1 d . . .
H47 H 0.1340 0.4001 1.1654 0.048 Uiso 1 1 calc R . .
C48 C 0.0738(6) 0.4246(3) 1.0543(5) 0.0315(17) Uani 1 1 d . . .
C49 C -0.0262(6) 0.4187(3) 1.0545(5) 0.0364(19) Uani 1 1 d . . .
H49 H -0.0442 0.4057 1.0993 0.044 Uiso 1 1 calc R . .
C50 C -0.0940(6) 0.4317(3) 0.9913(5) 0.0365(18) Uani 1 1 d . . .
H50 H -0.1582 0.4286 0.9939 0.044 Uiso 1 1 calc R . .
C51 C -0.0704(5) 0.4495(2) 0.9220(5) 0.0306(17) Uani 1 1 d . . .
C52 C -0.1398(5) 0.4617(3) 0.8530(5) 0.0373(19) Uani 1 1 d . . .
H52 H -0.2045 0.4569 0.8520 0.045 Uiso 1 1 calc R . .
C53 C -0.1112(5) 0.4805(3) 0.7876(5) 0.039(2) Uani 1 1 d . . .
H53 H -0.1562 0.4892 0.7423 0.047 Uiso 1 1 calc R . .
C54 C -0.0121(5) 0.4865(3) 0.7901(5) 0.0297(16) Uani 1 1 d . . .
H54 H 0.0063 0.4999 0.7457 0.036 Uiso 1 1 calc R . .
C55 C 0.0276(5) 0.4564(2) 0.9177(4) 0.0261(15) Uani 1 1 d . . .
C56 C 0.0999(5) 0.4446(2) 0.9860(4) 0.0251(15) Uani 1 1 d . . .
O1 O 0.3433(3) 0.5025(2) 0.7788(3) 0.0380(13) Uani 1 1 d . . .
O2 O 0.7787(7) 0.7104(4) 0.8044(6) 0.062(2) Uiso 0.769(4) 1 d PU . 1
O2' O 0.762(2) 0.6910(12) 0.7742(19) 0.057(4) Uiso 0.231(4) 1 d PU . 2
O3 O 0.3530(7) 0.5625(4) 0.6579(6) 0.105(3) Uani 1 1 d . . .
H3A H 0.4164 0.5645 0.6918 0.126 Uiso 1 1 calc R . .
H3B H 0.3033 0.5824 0.6722 0.126 Uiso 1 1 calc R . .
O4 O 0.5235(7) 0.5995(4) 0.7371(6) 0.115(3) Uani 1 1 d . . .
H4A H 0.5872 0.5983 0.7707 0.139 Uiso 1 1 calc R . .
H4B H 0.4785 0.6222 0.7518 0.139 Uiso 1 1 calc R . .
O5 O 0.4798(5) 0.4779(3) 0.1237(5) 0.079(2) Uani 1 1 d . . .
H5A H 0.5459 0.4787 0.1527 0.095 Uiso 1 1 calc R . .
H5B H 0.4415 0.5050 0.1346 0.095 Uiso 1 1 calc R . .
O6 O 0.3126(6) 0.2927(4) 0.0747(5) 0.099(3) Uani 1 1 d . . .
H6A H 0.3778 0.2922 0.1055 0.119 Uiso 1 1 calc R . .
H6B H 0.2753 0.3196 0.0878 0.119 Uiso 1 1 calc R . .
O7 O 0.3908(13) 0.4967(5) 0.2677(11) 0.212(8) Uani 1 1 d . . .
H7A H 0.4558 0.4990 0.2988 0.255 Uiso 1 1 calc R . .
H7B H 0.3465 0.5206 0.2798 0.255 Uiso 1 1 calc R . .
O8 O 0.7629(14) 0.6711(8) 0.6560(12) 0.106(5) Uiso 0.50 1 d PU B 1
O9 O 0.6470(17) 0.3772(8) 0.6466(14) 0.122(5) Uiso 0.50 1 d PU C 1
O8' O 0.7120(18) 0.6358(9) 0.6760(14) 0.129(6) Uiso 0.50 1 d PU . 2
O9' O 0.7611(16) 0.3858(9) 0.6449(13) 0.123(5) Uiso 0.50 1 d PU D 2
O10 O 0.400(2) 0.2134(10) 0.0684(17) 0.153(7) Uiso 0.50 1 d PU E 1
O10' O 0.325(2) 0.2043(9) -0.0042(16) 0.146(7) Uiso 0.50 1 d PU F 2
O11 O 0.7729(17) 0.4828(8) 0.5630(14) 0.123(6) Uiso 0.50 1 d PU G 1
O12 O 0.5840(18) 0.5773(9) 0.2902(15) 0.127(6) Uiso 0.50 1 d PU H 1
O11' O 0.7303(15) 0.5210(7) 0.5913(12) 0.099(5) Uiso 0.50 1 d PU I 2
O12' O 0.6467(19) 0.5999(9) 0.3171(15) 0.133(6) Uiso 0.50 1 d PU J 2
O22 O 0.6241(15) 0.6020(8) 0.6240(13) 0.114(7) Uiso 0.50 1 d P . .
O23 O 0.7368(15) 0.6024(8) 0.4971(12) 0.109(6) Uiso 0.50 1 d P . .
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'
Yb Yb -0.3850 5.5486 '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'
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 Yb1 N3 82.9(2) . . ?
O1 Yb1 N10 79.4(2) . . ?
N3 Yb1 N10 77.68(19) . . ?
O1 Yb1 N24 72.3(2) . 3_667 ?
N3 Yb1 N24 78.2(2) . 3_667 ?
N10 Yb1 N24 144.7(2) . 3_667 ?
O1 Yb1 N13 150.41(19) . . ?
N3 Yb1 N13 77.8(2) . . ?
N10 Yb1 N13 117.3(2) . . ?
N24 Yb1 N13 82.0(2) 3_667 . ?
O1 Yb1 N12 74.64(19) . . ?
N3 Yb1 N12 150.8(2) . . ?
N10 Yb1 N12 80.02(19) . . ?
N24 Yb1 N12 111.3(2) 3_667 . ?
N13 Yb1 N12 129.9(2) . . ?
O1 Yb1 N14 143.51(19) . . ?
N3 Yb1 N14 115.58(19) . . ?
N10 Yb1 N14 74.82(19) . . ?
N24 Yb1 N14 139.6(2) 3_667 . ?
N13 Yb1 N14 65.96(19) . . ?
N12 Yb1 N14 75.80(19) . . ?
O1 Yb1 N11 110.4(2) . . ?
N3 Yb1 N11 142.6(2) . . ?
N10 Yb1 N11 137.95(19) . . ?
N24 Yb1 N11 73.4(2) 3_667 . ?
N13 Yb1 N11 74.57(19) . . ?
N12 Yb1 N11 64.77(19) . . ?
N14 Yb1 N11 74.83(18) . . ?
C15 Ru1 C13 93.4(3) . . ?
C15 Ru1 C14 90.0(3) . . ?
C13 Ru1 C14 89.9(3) . . ?
C15 Ru1 C16 86.3(3) . . ?
C13 Ru1 C16 89.4(3) . . ?
C14 Ru1 C16 176.3(3) . . ?
C15 Ru1 N1 93.9(3) . . ?
C13 Ru1 N1 172.3(3) . . ?
C14 Ru1 N1 87.5(3) . . ?
C16 Ru1 N1 93.6(3) . . ?
C15 Ru1 N2 170.0(3) . . ?
C13 Ru1 N2 95.3(2) . . ?
C14 Ru1 N2 95.0(3) . . ?
C16 Ru1 N2 88.7(3) . . ?
N1 Ru1 N2 77.8(2) . . ?
C29 Ru2 C32 89.7(3) . . ?
C29 Ru2 C31 90.0(3) . . ?
C32 Ru2 C31 91.6(4) . . ?
C29 Ru2 C30 92.8(3) . . ?
C32 Ru2 C30 89.0(4) . . ?
C31 Ru2 C30 177.1(3) . . ?
C29 Ru2 N5 95.8(3) . . ?
C32 Ru2 N5 174.4(4) . . ?
C31 Ru2 N5 89.6(3) . . ?
C30 Ru2 N5 89.6(3) . . ?
C29 Ru2 N6 174.1(3) . . ?
C32 Ru2 N6 96.1(4) . . ?
C31 Ru2 N6 90.3(3) . . ?
C30 Ru2 N6 86.8(3) . . ?
N5 Ru2 N6 78.4(3) . . ?
O21 K1 O20 59.0(6) . . ?
O21 K1 O22 89.5(6) . . ?
O20 K1 O22 94.1(7) . . ?
O21 K1 O23 122.6(6) . . ?
O20 K1 O23 172.0(7) . . ?
O22 K1 O23 78.3(7) . . ?
O21 K1 O20 57.7(5) . 3_666 ?
O20 K1 O20 40.6(8) . 3_666 ?
O22 K1 O20 132.3(7) . 3_666 ?
O23 K1 O20 147.3(7) . 3_666 ?
O21 K1 O11 47.9(5) . . ?
O20 K1 O11 104.9(6) . . ?
O22 K1 O11 99.8(7) . . ?
O23 K1 O11 79.0(7) . . ?
O20 K1 O11 83.6(6) 3_666 . ?
O21 K1 K1 55.9(3) . 3_666 ?
O20 K1 K1 22.5(5) . 3_666 ?
O22 K1 K1 115.5(5) . 3_666 ?
O23 K1 K1 165.4(5) . 3_666 ?
O20 K1 K1 18.1(4) 3_666 3_666 ?
O11 K1 K1 93.3(4) . 3_666 ?
O20 O20 K1 85.5(14) 3_666 . ?
O20 O20 K1 53.9(10) 3_666 3_666 ?
K1 O20 K1 139.4(8) . 3_666 ?
O11' K1' K1' 155.7(7) . 3_666 ?
O11' K1' O22 67.8(7) . . ?
K1' K1' O22 121.4(6) 3_666 . ?
O11' K1' O23 58.6(7) . . ?
K1' K1' O23 145.6(6) 3_666 . ?
O22 K1' O23 57.7(6) . . ?
C1 N1 C12 117.8(7) . . ?
C1 N1 Ru1 127.6(6) . . ?
C12 N1 Ru1 114.4(5) . . ?
C10 N2 C11 117.8(6) . . ?
C10 N2 Ru1 128.4(5) . . ?
C11 N2 Ru1 113.7(5) . . ?
C13 N3 Yb1 169.6(6) . . ?
C17 N5 C28 117.6(8) . . ?
C17 N5 Ru2 129.5(5) . . ?
C28 N5 Ru2 112.8(6) . . ?
C26 N6 C27 118.6(9) . . ?
C26 N6 Ru2 128.4(8) . . ?
C27 N6 Ru2 113.0(6) . . ?
C29 N10 Yb1 164.4(5) . . ?
C33 N11 C44 116.3(6) . . ?
C33 N11 Yb1 125.1(5) . . ?
C44 N11 Yb1 118.4(5) . . ?
C42 N12 C43 117.4(6) . . ?
C42 N12 Yb1 122.5(5) . . ?
C43 N12 Yb1 119.1(5) . . ?
C45 N13 C56 117.8(6) . . ?
C45 N13 Yb1 122.7(5) . . ?
C56 N13 Yb1 119.1(5) . . ?
C54 N14 C55 117.5(6) . . ?
C54 N14 Yb1 124.4(5) . . ?
C55 N14 Yb1 118.1(4) . . ?
C15 N24 Yb1 175.5(6) . 3_667 ?
N1 C1 C2 122.6(9) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.3(9) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.6(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C12 117.3(8) . . ?
C3 C4 C5 124.7(9) . . ?
C12 C4 C5 118.0(9) . . ?
C6 C5 C4 121.6(9) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 122.0(9) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C11 117.1(8) . . ?
C8 C7 C6 125.4(8) . . ?
C11 C7 C6 117.4(9) . . ?
C9 C8 C7 120.1(8) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 122.3(8) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 C12 117.7(7) . . ?
N2 C11 C7 122.7(7) . . ?
C12 C11 C7 119.6(7) . . ?
N1 C12 C4 122.4(7) . . ?
N1 C12 C11 116.4(7) . . ?
C4 C12 C11 121.2(7) . . ?
N3 C13 Ru1 176.1(6) . . ?
N4 C14 Ru1 176.1(7) . . ?
N24 C15 Ru1 174.5(6) . . ?
N23 C16 Ru1 176.2(8) . . ?
N5 C17 C18 124.9(9) . . ?
N5 C17 H17 117.5 . . ?
C18 C17 H17 117.5 . . ?
C17 C18 C19 117.2(11) . . ?
C17 C18 H18 121.4 . . ?
C19 C18 H18 121.4 . . ?
C20 C19 C18 119.7(11) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C28 119.2(10) . . ?
C19 C20 C21 123.3(13) . . ?
C28 C20 C21 117.5(13) . . ?
C22 C21 C20 122.1(15) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 122.3(11) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C27 117.1(14) . . ?
C24 C23 C22 125.8(12) . . ?
C27 C23 C22 117.1(13) . . ?
C25 C24 C23 119.9(12) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.5(13) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N6 C26 C25 121.0(14) . . ?
N6 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N6 C27 C23 122.8(11) . . ?
N6 C27 C28 117.7(8) . . ?
C23 C27 C28 119.5(12) . . ?
N5 C28 C20 121.3(10) . . ?
N5 C28 C27 117.3(9) . . ?
C20 C28 C27 121.3(9) . . ?
N10 C29 Ru2 178.0(6) . . ?
N8 C30 Ru2 176.2(7) . . ?
N9 C31 Ru2 177.7(7) . . ?
N7 C32 Ru2 175.8(12) . . ?
N11 C33 C34 124.1(8) . . ?
N11 C33 H33 117.9 . . ?
C34 C33 H33 117.9 . . ?
C35 C34 C33 118.3(8) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 119.6(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C44 118.0(7) . . ?
C35 C36 C37 123.0(8) . . ?
C44 C36 C37 119.0(7) . . ?
C38 C37 C36 120.8(8) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 122.1(8) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C43 119.1(8) . . ?
C40 C39 C38 123.1(8) . . ?
C43 C39 C38 117.7(8) . . ?
C41 C40 C39 119.0(7) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 119.3(8) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
N12 C42 C41 123.0(7) . . ?
N12 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
N12 C43 C39 122.1(7) . . ?
N12 C43 C44 117.7(6) . . ?
C39 C43 C44 120.0(7) . . ?
N11 C44 C36 123.4(7) . . ?
N11 C44 C43 116.5(6) . . ?
C36 C44 C43 120.1(7) . . ?
N13 C45 C46 123.5(7) . . ?
N13 C45 H45 118.3 . . ?
C46 C45 H45 118.3 . . ?
C47 C46 C45 118.7(7) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 120.6(7) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C56 117.2(7) . . ?
C47 C48 C49 124.1(7) . . ?
C56 C48 C49 118.7(7) . . ?
C50 C49 C48 121.2(7) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 121.4(7) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 123.0(7) . . ?
C50 C51 C55 120.4(7) . . ?
C52 C51 C55 116.7(7) . . ?
C53 C52 C51 119.7(7) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 119.0(7) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
N14 C54 C53 123.9(7) . . ?
N14 C54 H54 118.1 . . ?
C53 C54 H54 118.1 . . ?
N14 C55 C56 118.3(6) . . ?
N14 C55 C51 123.2(7) . . ?
C56 C55 C51 118.5(7) . . ?
N13 C56 C48 122.2(7) . . ?
N13 C56 C55 117.9(6) . . ?
C48 C56 C55 119.9(6) . . ?
H3A O3 H3B 117.2 . . ?
H4A O4 H4B 117.3 . . ?
H5A O5 H5B 114.4 . . ?
H6A O6 H6B 113.3 . . ?
H7A O7 H7B 115.4 . . ?
O8' O22 K1 135.3(15) . . ?
O8' O22 K1' 142.2(14) . . ?
K1 O22 K1' 20.4(2) . . ?
K1 O23 K1' 12.3(2) . . ?
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
Yb1 O1 2.330(5) . ?
Yb1 N3 2.339(6) . ?
Yb1 N10 2.340(6) . ?
Yb1 N24 2.345(6) 3_667 ?
Yb1 N13 2.482(6) . ?
Yb1 N12 2.490(6) . ?
Yb1 N14 2.510(6) . ?
Yb1 N11 2.529(6) . ?
Ru1 C15 1.969(7) . ?
Ru1 C13 1.984(7) . ?
Ru1 C14 2.040(8) . ?
Ru1 C16 2.043(8) . ?
Ru1 N1 2.115(6) . ?
Ru1 N2 2.117(6) . ?
Ru2 C29 1.965(8) . ?
Ru2 C32 1.988(11) . ?
Ru2 C31 2.012(9) . ?
Ru2 C30 2.037(9) . ?
Ru2 N5 2.125(7) . ?
Ru2 N6 2.125(7) . ?
K1 O21 1.995(11) . ?
K1 O20 2.014(18) . ?
K1 O22 2.33(2) . ?
K1 O23 2.35(2) . ?
K1 O20 2.484(17) 3_666 ?
K1 O11 3.10(2) . ?
K1 K1 4.221(5) 3_666 ?
O20 O20 1.62(3) 3_666 ?
O20 K1 2.484(17) 3_666 ?
K1' O11' 2.09(2) . ?
K1' K1' 2.733(14) 3_666 ?
K1' O22 2.86(2) . ?
K1' O23 3.23(2) . ?
N1 C1 1.328(10) . ?
N1 C12 1.363(10) . ?
N2 C10 1.344(9) . ?
N2 C11 1.361(10) . ?
N3 C13 1.162(9) . ?
N4 C14 1.139(10) . ?
N5 C17 1.304(11) . ?
N5 C28 1.360(11) . ?
N6 C26 1.322(13) . ?
N6 C27 1.353(13) . ?
N7 C32 1.157(13) . ?
N8 C30 1.160(10) . ?
N9 C31 1.157(11) . ?
N10 C29 1.173(9) . ?
N11 C33 1.327(9) . ?
N11 C44 1.363(9) . ?
N12 C42 1.347(9) . ?
N12 C43 1.352(9) . ?
N13 C45 1.329(9) . ?
N13 C56 1.370(9) . ?
N14 C54 1.315(9) . ?
N14 C55 1.369(9) . ?
N23 C16 1.142(11) . ?
N24 C15 1.161(9) . ?
N24 Yb1 2.345(6) 3_667 ?
C1 C2 1.409(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.341(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(14) . ?
C3 H3 0.9300 . ?
C4 C12 1.409(12) . ?
C4 C5 1.425(14) . ?
C5 C6 1.341(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(13) . ?
C7 C11 1.427(11) . ?
C8 C9 1.360(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.417(11) . ?
C17 C18 1.392(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.396(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.350(17) . ?
C19 H19 0.9300 . ?
C20 C28 1.418(15) . ?
C20 C21 1.447(16) . ?
C21 C22 1.31(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.48(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.38(2) . ?
C23 C27 1.425(13) . ?
C24 C25 1.35(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.424(16) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.431(15) . ?
C33 C34 1.393(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(12) . ?
C35 H35 0.9300 . ?
C36 C44 1.395(10) . ?
C36 C37 1.452(12) . ?
C37 C38 1.335(13) . ?
C37 H37 0.9300 . ?
C38 C39 1.462(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(12) . ?
C39 C43 1.408(11) . ?
C40 C41 1.370(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.396(10) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.450(10) . ?
C45 C46 1.400(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.353(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.405(11) . ?
C47 H47 0.9300 . ?
C48 C56 1.409(10) . ?
C48 C49 1.439(11) . ?
C49 C50 1.342(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.388(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.415(11) . ?
C51 C55 1.429(9) . ?
C52 C53 1.370(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.417(10) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.426(10) . ?
O3 H3A 0.9700 . ?
O3 H3B 0.9700 . ?
O4 H4A 0.9700 . ?
O4 H4B 0.9700 . ?
O5 H5A 0.9700 . ?
O5 H5B 0.9700 . ?
O6 H6A 0.9700 . ?
O6 H6B 0.9700 . ?
O7 H7A 0.9700 . ?
O7 H7B 0.9700 . ?
O8' O22 1.67(3) . ?
