#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005450.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_7005450
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            'C56 H78 N22 O24 Ru3 Yb2'
_chemical_formula_weight         2092.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.360(2)
_cell_angle_beta                 94.733(2)
_cell_angle_gamma                94.567(2)
_cell_formula_units_Z            2
_cell_length_a                   15.4596(6)
_cell_length_b                   15.7478(6)
_cell_length_c                   17.2375(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3894.5(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  0.8632
_exptl_absorpt_correction_T_min  0.5552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.645
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         13714
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+4.4977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                11583
_reflns_number_total             13714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702235b.txt
_cod_data_source_block           imw701s
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Yb1 Yb 0.962908(12) 1.479393(12) 0.300029(12) 0.01281(6) Uani 1 1 d . . .
Yb2 Yb 1.077361(13) 0.997321(13) 0.188641(13) 0.01700(7) Uani 1 1 d . . .
Ru1 Ru 0.78197(2) 1.15818(2) 0.21862(2) 0.01350(9) Uani 1 1 d . A .
Ru2 Ru 1.25389(2) 1.32797(2) 0.31667(2) 0.01675(9) Uani 1 1 d . A .
Ru3 Ru 1.29071(2) 0.72152(2) 0.12585(2) 0.01578(9) Uani 1 1 d . A .
C1 C 0.7004(3) 0.9809(3) 0.2400(3) 0.0228(11) Uani 1 1 d . A .
H1 H 0.7582 0.9650 0.2437 0.027 Uiso 1 1 calc R . .
C2 C 0.6315(3) 0.9231(3) 0.2490(3) 0.0281(12) Uani 1 1 d . . .
H2 H 0.6430 0.8694 0.2594 0.034 Uiso 1 1 calc R . .
C3 C 0.5472(3) 0.9440(4) 0.2425(3) 0.0278(12) Uani 1 1 d . . .
H3 H 0.5002 0.9053 0.2491 0.033 Uiso 1 1 calc R . .
C4 C 0.5310(3) 1.0226(3) 0.2263(3) 0.0228(11) Uani 1 1 d . . .
C5 C 0.4458(3) 1.0488(4) 0.2161(3) 0.0288(13) Uani 1 1 d . . .
H5 H 0.3964 1.0119 0.2208 0.035 Uiso 1 1 calc R . .
C6 C 0.4344(3) 1.1250(3) 0.1998(3) 0.0279(12) Uani 1 1 d . . .
H6 H 0.3767 1.1396 0.1915 0.034 Uiso 1 1 calc R . .
C7 C 0.5071(3) 1.1849(3) 0.1946(3) 0.0229(11) Uani 1 1 d . . .
C8 C 0.4990(3) 1.2661(3) 0.1803(3) 0.0278(12) Uani 1 1 d . . .
H8 H 0.4432 1.2857 0.1741 0.033 Uiso 1 1 calc R . .
C9 C 0.5733(3) 1.3174(4) 0.1754(3) 0.0295(13) Uani 1 1 d . . .
H9 H 0.5688 1.3735 0.1670 0.035 Uiso 1 1 calc R . .
C10 C 0.6550(3) 1.2875(3) 0.1825(3) 0.0251(12) Uani 1 1 d . A .
H10 H 0.7051 1.3222 0.1758 0.030 Uiso 1 1 calc R . .
C11 C 0.5910(3) 1.1598(3) 0.2039(3) 0.0193(11) Uani 1 1 d . A .
C12 C 0.6034(3) 1.0775(3) 0.2191(3) 0.0174(10) Uani 1 1 d . A .
C13 C 0.8561(3) 1.2644(3) 0.2182(3) 0.0155(10) Uani 1 1 d . . .
C14 C 0.8874(3) 1.0989(3) 0.2336(3) 0.0143(10) Uani 1 1 d . . .
C15 C 0.7788(3) 1.0925(3) 0.0947(3) 0.0172(10) Uani 1 1 d . . .
C16 C 0.7811(3) 1.2279(3) 0.3430(3) 0.0208(11) Uani 1 1 d . . .
C17 C 1.3271(3) 1.5175(3) 0.3134(3) 0.0243(11) Uani 1 1 d . A .
H17 H 1.2697 1.5213 0.2915 0.029 Uiso 1 1 calc R . .
C18 C 1.3911(4) 1.5908(3) 0.3276(3) 0.0316(13) Uani 1 1 d . . .
H18 H 1.3772 1.6432 0.3161 0.038 Uiso 1 1 calc R . .
C19 C 1.4741(4) 1.5860(4) 0.3584(4) 0.0329(13) Uani 1 1 d . . .
H19 H 1.5179 1.6358 0.3690 0.040 Uiso 1 1 calc R . .
C20 C 1.4951(3) 1.5082(3) 0.3744(3) 0.0282(12) Uani 1 1 d . . .
C21 C 1.5796(3) 1.4973(4) 0.4071(4) 0.0346(14) Uani 1 1 d . . .
H21 H 1.6264 1.5441 0.4171 0.042 Uiso 1 1 calc R . .
C22 C 1.5944(3) 1.4224(4) 0.4239(4) 0.0348(14) Uani 1 1 d . . .
H22 H 1.6515 1.4174 0.4455 0.042 Uiso 1 1 calc R . .
C23 C 1.5264(3) 1.3499(3) 0.4104(3) 0.0256(12) Uani 1 1 d . . .
C24 C 1.5371(3) 1.2718(4) 0.4296(3) 0.0321(13) Uani 1 1 d . . .
H24 H 1.5929 1.2634 0.4514 0.039 Uiso 1 1 calc R . .
C25 C 1.4673(4) 1.2074(4) 0.4171(3) 0.0317(13) Uani 1 1 d . . .
H25 H 1.4737 1.1548 0.4310 0.038 Uiso 1 1 calc R . .
C26 C 1.3854(3) 1.2209(3) 0.3831(3) 0.0262(12) Uani 1 1 d . A .
H26 H 1.3370 1.1761 0.3745 0.031 Uiso 1 1 calc R . .
C27 C 1.4421(3) 1.3585(3) 0.3778(3) 0.0205(11) Uani 1 1 d . A .
C28 C 1.4266(3) 1.4377(3) 0.3598(3) 0.0208(11) Uani 1 1 d . A .
C29 C 1.1501(3) 1.3759(3) 0.2831(3) 0.0178(10) Uani 1 1 d . . .
C30 C 1.1802(3) 1.2134(3) 0.3012(3) 0.0173(10) Uani 1 1 d . . .
C31 C 1.2669(3) 1.2674(3) 0.1932(3) 0.0193(11) Uani 1 1 d . . .
C32 C 1.2293(3) 1.3880(4) 0.4358(3) 0.0296(13) Uani 1 1 d . . .
C33 C 1.3790(3) 0.8572(3) 0.0524(3) 0.0237(11) Uani 1 1 d . A .
H33 H 1.3251 0.8826 0.0550 0.028 Uiso 1 1 calc R . .
C34 C 1.4473(4) 0.8954(4) 0.0224(3) 0.0302(13) Uani 1 1 d . . .
H34 H 1.4394 0.9454 0.0048 0.036 Uiso 1 1 calc R . .
C35 C 1.5259(4) 0.8602(4) 0.0187(3) 0.0331(13) Uani 1 1 d . . .
H35 H 1.5738 0.8873 0.0009 0.040 Uiso 1 1 calc R . .
C36 C 1.5347(3) 0.7844(4) 0.0414(3) 0.0279(12) Uani 1 1 d . . .
C37 C 1.6125(3) 0.7399(4) 0.0376(4) 0.0365(14) Uani 1 1 d . . .
H37 H 1.6625 0.7638 0.0201 0.044 Uiso 1 1 calc R . .
C38 C 1.6168(4) 0.6652(4) 0.0583(4) 0.0393(15) Uani 1 1 d . . .
H38 H 1.6696 0.6380 0.0555 0.047 Uiso 1 1 calc R . .
C39 C 1.5433(3) 0.6265(4) 0.0842(3) 0.0295(12) Uani 1 1 d . . .
C40 C 1.5406(4) 0.5458(4) 0.1021(4) 0.0383(15) Uani 1 1 d . . .
H40 H 1.5913 0.5152 0.1003 0.046 Uiso 1 1 calc R . .
C41 C 1.4656(4) 0.5117(4) 0.1219(3) 0.0314(13) Uani 1 1 d . . .
H41 H 1.4637 0.4572 0.1340 0.038 Uiso 1 1 calc R . .
C42 C 1.3914(3) 0.5569(4) 0.1244(3) 0.0272(12) Uani 1 1 d . A .
H42 H 1.3391 0.5312 0.1369 0.033 Uiso 1 1 calc R . .
C43 C 1.4663(3) 0.6693(3) 0.0898(3) 0.0209(11) Uani 1 1 d . A .
C44 C 1.4627(3) 0.7493(3) 0.0693(3) 0.0197(11) Uani 1 1 d . A .
C45 C 1.2080(3) 0.8156(3) 0.1443(3) 0.0183(10) Uani 1 1 d . . .
C46 C 1.2124(3) 0.6462(3) 0.1668(3) 0.0202(11) Uani 1 1 d . . .
C47 C 1.2341(3) 0.6511(3) 0.0070(3) 0.0240(11) Uani 1 1 d . . .
C48 C 1.3500(3) 0.7883(3) 0.2445(3) 0.0198(11) Uani 1 1 d . . .
C53 C 0.9851(3) 1.6738(3) 0.4757(3) 0.0177(10) Uani 1 1 d . . .
H53 H 0.9800 1.7012 0.4346 0.021 Uiso 1 1 calc R . .
C54 C 0.9899(3) 1.7279(3) 0.5586(3) 0.0184(10) Uani 1 1 d . . .
H54 H 0.9866 1.7916 0.5750 0.022 Uiso 1 1 calc R . .
C55 C 1.0240(3) 0.8180(3) 0.0041(3) 0.0227(11) Uani 1 1 d . . .
H55 H 1.0429 0.7869 0.0396 0.027 Uiso 1 1 calc R A .
C56 C 0.9942(3) 0.7691(3) -0.0778(3) 0.0196(11) Uani 1 1 d . A .
H56 H 0.9912 0.7045 -0.0995 0.024 Uiso 1 1 calc R . .
N1 N 0.6877(2) 1.0572(2) 0.2264(2) 0.0157(8) Uani 1 1 d . . .
N2 N 0.6651(2) 1.2113(2) 0.1985(2) 0.0172(9) Uani 1 1 d . . .
N3 N 0.8967(2) 1.3332(3) 0.2269(2) 0.0164(8) Uani 1 1 d . . .
N4 N 0.9496(2) 1.0636(3) 0.2369(2) 0.0184(9) Uani 1 1 d . A .
N5 N 0.7752(3) 1.0517(3) 0.0233(3) 0.0270(10) Uani 1 1 d . A .
N6 N 0.7788(3) 1.2705(3) 0.4115(3) 0.0309(11) Uani 1 1 d . A .
N7 N 1.3427(2) 1.4422(3) 0.3292(3) 0.0199(9) Uani 1 1 d . . .
N8 N 1.3730(2) 1.2932(3) 0.3628(2) 0.0194(9) Uani 1 1 d . . .
N9 N 1.0879(2) 1.4057(3) 0.2665(2) 0.0175(9) Uani 1 1 d . . .
N10 N 1.1374(3) 1.1433(3) 0.2811(3) 0.0203(9) Uani 1 1 d . A .
N11 N 1.2632(3) 1.2308(3) 0.1219(3) 0.0249(10) Uani 1 1 d . A .
N12 N 1.2127(3) 1.4247(4) 0.5026(3) 0.0553(17) Uani 1 1 d . A .
N13 N 1.3859(2) 0.7878(3) 0.0771(2) 0.0189(9) Uani 1 1 d . . .
N14 N 1.3908(3) 0.6342(3) 0.1103(2) 0.0206(9) Uani 1 1 d . . .
N15 N 1.1609(3) 0.8720(3) 0.1575(2) 0.0203(9) Uani 1 1 d . A .
N16 N 1.1687(3) 0.5968(3) 0.1882(3) 0.0285(10) Uani 1 1 d . A .
N17 N 1.2060(3) 0.6091(3) -0.0609(3) 0.0382(12) Uani 1 1 d . A .
N18 N 1.3847(3) 0.8238(3) 0.3113(3) 0.0261(10) Uani 1 1 d . A .
N21 N 0.9874(2) 1.5833(2) 0.4516(2) 0.0143(8) Uani 1 1 d . . .
N22 N 1.0270(2) 0.9097(3) 0.0353(3) 0.0193(9) Uani 1 1 d . A .
C51 C 0.9996(3) 1.6874(3) 0.6162(3) 0.0168(10) Uani 1 1 d . . .
H51 H 1.0022 1.7237 0.6735 0.020 Uiso 1 1 calc R . .
C52 C 0.9976(3) 1.5498(3) 0.5125(3) 0.0135(10) Uani 1 1 d . . .
N20 N 1.0057(2) 1.5975(2) 0.5945(2) 0.0139(8) Uani 1 1 d . . .
C49 C 0.9688(3) 0.8170(3) -0.1276(3) 0.0166(10) Uani 1 1 d . . .
H49 H 0.9493 0.7843 -0.1848 0.020 Uiso 1 1 calc R A .
C50 C 0.9993(3) 0.9494(3) -0.0172(3) 0.0159(10) Uani 1 1 d . . .
N19 N 0.9707(2) 0.9080(2) -0.0981(2) 0.0158(8) Uani 1 1 d . . .
O1 O 1.1421(5) 0.9970(5) 0.3213(4) 0.0263(16) Uani 0.50 1 d PU A 1
O1' O 1.0839(5) 0.9676(4) 0.3062(4) 0.0172(14) Uani 0.50 1 d PU A 2
O2 O 1.2004(2) 1.0387(2) 0.13604(19) 0.0175(7) Uani 1 1 d . A .
H2B H 1.2165 1.0884 0.1319 0.021 Uiso 1 1 d R . .
H2C H 1.2123 1.0014 0.0858 0.021 Uiso 1 1 d R . .
O3 O 0.9973(5) 0.8793(5) 0.2057(5) 0.0272(15) Uani 0.50 1 d PU A 1
O3' O 0.9515(4) 0.8778(4) 0.1583(4) 0.0156(13) Uani 0.50 1 d PU A 2
O4 O 1.0737(2) 1.5940(2) 0.3155(2) 0.0236(8) Uani 1 1 d . . .
H4B H 1.0576 1.6433 0.3127 0.028 Uiso 1 1 d R . .
H4C H 1.1105 1.5815 0.2725 0.028 Uiso 1 1 d R . .
O5 O 0.8874(2) 1.6004(2) 0.2979(2) 0.0318(9) Uani 1 1 d . . .
O6 O 0.9513(2) 1.4645(2) 0.1626(2) 0.0252(8) Uani 1 1 d . . .
H6B H 0.8994 1.4414 0.1392 0.030 Uiso 1 1 d R . .
H6C H 0.9655 1.5039 0.1488 0.030 Uiso 1 1 d R . .
O7 O 0.8297(2) 1.4592(2) 0.3510(2) 0.0287(9) Uani 1 1 d . . .
H7B H 0.8133 1.4994 0.3930 0.034 Uiso 1 1 d R . .
H7C H 0.8044 1.4120 0.3429 0.034 Uiso 1 1 d R . .
O8 O 0.8168(3) 0.8784(3) 0.0415(3) 0.0422(10) Uani 1 1 d . . .
H8B H 0.8018 0.8327 -0.0031 0.051 Uiso 1 1 d R . .
H8C H 0.8049 0.9321 0.0486 0.051 Uiso 1 1 d R . .
O9 O 0.0076(2) 0.5688(3) 0.0762(2) 0.0375(10) Uani 1 1 d . . .
O10 O 1.5662(3) 1.7829(3) 0.3472(3) 0.0521(12) Uani 1 1 d . . .
H10B H 1.5154 1.7862 0.3264 0.062 Uiso 1 1 d R . .
H10C H 1.5546 1.7709 0.3924 0.062 Uiso 1 1 d R . .
O11 O 1.1913(3) 1.5896(3) 0.4361(3) 0.0529(13) Uani 1 1 d . . .
H11B H 1.1647 1.5823 0.3887 0.063 Uiso 1 1 d R . .
H11C H 1.2053 1.6411 0.4750 0.063 Uiso 1 1 d R . .
O12 O 1.2006(3) 0.4018(3) 0.0888(3) 0.0573(13) Uani 1 1 d . . .
H12B H 1.2201 0.3686 0.1144 0.069 Uiso 1 1 d R . .
H12C H 1.1815 0.4352 0.1274 0.069 Uiso 1 1 d R . .
O13 O 0.7717(3) 0.5724(3) 0.1595(3) 0.0555(13) Uani 1 1 d . . .
H13B H 0.8041 0.5962 0.1333 0.067 Uiso 1 1 d R . .
H13C H 0.7773 0.5163 0.1484 0.067 Uiso 1 1 d R . .
O14 O 1.8416(5) 1.1742(5) 0.6633(5) 0.0294(15) Uani 0.50 1 d PU B 1
O14' O 1.7874(5) 1.1353(5) 0.6301(5) 0.0347(16) Uani 0.50 1 d PU C 2
O15 O 1.1342(5) 1.1276(5) 0.7071(4) 0.0274(17) Uani 0.50 1 d P . .
O16 O 1.7785(5) 1.1449(5) 0.4974(5) 0.0319(18) Uiso 0.50 1 d P . .
O17 O 2.1047(5) 0.9776(5) 0.5613(5) 0.0321(18) Uiso 0.50 1 d P . .
O18 O 1.2697(5) 1.2636(5) 0.7125(5) 0.0356(19) Uani 0.50 1 d P . .
O19 O 0.1351(4) 0.3419(5) 0.9271(4) 0.113(3) Uani 1 1 d . . .
H19B H 0.6422 1.1838 0.2188 0.135 Uiso 1 1 d R . .
H19C H 0.1533 0.3579 0.9786 0.135 Uiso 1 1 d R . .
O20 O 2.0143(6) 1.2494(6) 0.7023(7) 0.062(2) Uani 0.50 1 d PU D 1
O20' O 1.9507(6) 1.2219(6) 0.6911(7) 0.055(2) Uani 0.50 1 d PU E 2
O21 O 1.3281(6) 1.0632(6) 0.5385(6) 0.0447(18) Uani 0.50 1 d PU F 1
O21' O 1.3382(6) 1.1097(6) 0.5122(6) 0.0521(19) Uani 0.50 1 d PU G 2
O22 O 1.3799(5) 0.9316(6) 0.4867(5) 0.053(2) Uani 0.50 1 d P H 1
O22' O 1.4548(6) 0.9985(6) 0.4332(6) 0.055(3) Uani 0.50 1 d P I 2
O23 O 0.8319(5) 0.8185(6) 0.1576(6) 0.050(2) Uani 0.50 1 d P . .
O24 O 1.3447(6) 1.3503(7) 0.7150(6) 0.065(3) Uani 0.50 1 d P . .
O25 O 1.9233(4) 1.9172(4) 0.5352(4) 0.0236(15) Uani 0.50 1 d P J 1
O25' O 1.8159(5) 1.8704(5) 0.5164(5) 0.0350(15) Uani 0.50 1 d PU K 2
O26 O 1.7980(5) 1.7669(5) 0.4555(5) 0.0320(13) Uani 0.50 1 d PU L 1
O26' O 1.7794(5) 1.6877(5) 0.4201(5) 0.0335(15) Uani 0.50 1 d PU M 2
O27 O 2.0730(6) 0.9620(6) 0.5958(6) 0.046(2) Uiso 0.50 1 d P . .
O28 O 1.7714(5) 1.0941(6) 0.4594(6) 0.042(2) 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'
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
O6 Yb1 N3 74.23(12) . . ?
O6 Yb1 O4 84.07(12) . . ?
N3 Yb1 O4 148.92(12) . . ?
O6 Yb1 O5 76.99(12) . . ?
N3 Yb1 O5 118.08(13) . . ?
O4 Yb1 O5 76.93(13) . . ?
O6 Yb1 N9 82.73(13) . . ?
N3 Yb1 N9 80.84(13) . . ?
O4 Yb1 N9 74.46(12) . . ?
O5 Yb1 N9 146.33(14) . . ?
O6 Yb1 O7 114.93(12) . . ?
N3 Yb1 O7 71.11(12) . . ?
O4 Yb1 O7 139.49(11) . . ?
O5 Yb1 O7 73.58(13) . . ?
N9 Yb1 O7 139.95(13) . . ?
O6 Yb1 N21 148.40(12) . . ?
N3 Yb1 N21 135.59(12) . . ?
O4 Yb1 N21 71.60(12) . . ?
O5 Yb1 N21 78.07(12) . . ?
N9 Yb1 N21 108.75(13) . . ?
O7 Yb1 N21 75.58(12) . . ?
O6 Yb1 N20 146.27(11) . 2_786 ?
N3 Yb1 N20 79.03(13) . 2_786 ?
O4 Yb1 N20 110.56(12) . 2_786 ?
O5 Yb1 N20 134.88(12) . 2_786 ?
N9 Yb1 N20 72.95(12) . 2_786 ?
O7 Yb1 N20 74.06(12) . 2_786 ?
N21 Yb1 N20 63.97(11) . 2_786 ?
O6 Yb1 H6B 17.4 . . ?
N3 Yb1 H6B 63.1 . . ?
O4 Yb1 H6B 99.8 . . ?
O5 Yb1 H6B 73.7 . . ?
N9 Yb1 H6B 94.0 . . ?
O7 Yb1 H6B 97.9 . . ?
N21 Yb1 H6B 151.7 . . ?
N20 Yb1 H6B 141.6 2_786 . ?
O1' Yb2 O3 55.4(3) . . ?
O1' Yb2 O2 122.9(2) . . ?
O3 Yb2 O2 144.54(19) . . ?
O1' Yb2 N10 82.0(2) . . ?
O3 Yb2 N10 133.1(2) . . ?
O2 Yb2 N10 72.86(12) . . ?
O1' Yb2 N15 77.74(19) . . ?
O3 Yb2 N15 71.9(2) . . ?
O2 Yb2 N15 73.42(12) . . ?
N10 Yb2 N15 121.08(14) . . ?
O1' Yb2 N4 83.07(19) . . ?
O3 Yb2 N4 78.0(2) . . ?
O2 Yb2 N4 136.83(12) . . ?
N10 Yb2 N4 78.42(13) . . ?
N15 Yb2 N4 149.72(14) . . ?
O1' Yb2 O1 23.1(2) . . ?
O3 Yb2 O1 76.5(3) . . ?
O2 Yb2 O1 100.6(2) . . ?
N10 Yb2 O1 66.85(19) . . ?
N15 Yb2 O1 73.77(19) . . ?
N4 Yb2 O1 96.9(2) . . ?
O1' Yb2 O3' 78.1(2) . . ?
O3 Yb2 O3' 24.5(2) . . ?
O2 Yb2 O3' 143.22(16) . . ?
N10 Yb2 O3' 143.69(17) . . ?
N15 Yb2 O3' 83.87(17) . . ?
N4 Yb2 O3' 69.30(17) . . ?
O1 Yb2 O3' 100.3(2) . . ?
O1' Yb2 N22 136.58(19) . . ?
O3 Yb2 N22 83.2(2) . . ?
O2 Yb2 N22 82.33(12) . . ?
N10 Yb2 N22 141.42(13) . . ?
N15 Yb2 N22 77.27(12) . . ?
N4 Yb2 N22 102.14(13) . . ?
O1 Yb2 N22 148.59(18) . . ?
O3' Yb2 N22 64.39(17) . . ?
O1' Yb2 N19 152.10(18) . 2_775 ?
O3 Yb2 N19 127.1(2) . 2_775 ?
O2 Yb2 N19 72.69(11) . 2_775 ?
N10 Yb2 N19 81.44(13) . 2_775 ?
N15 Yb2 N19 130.15(12) . 2_775 ?
N4 Yb2 N19 71.71(12) . 2_775 ?
O1 Yb2 N19 148.01(18) . 2_775 ?
O3' Yb2 N19 102.99(17) . 2_775 ?
N22 Yb2 N19 62.93(11) . 2_775 ?
C13 Ru1 C14 90.06(18) . . ?
C13 Ru1 C15 93.30(18) . . ?
C14 Ru1 C15 87.79(18) . . ?
C13 Ru1 C16 86.26(19) . . ?
C14 Ru1 C16 94.63(18) . . ?
C15 Ru1 C16 177.53(18) . . ?
C13 Ru1 N2 93.72(16) . . ?
C14 Ru1 N2 175.76(16) . . ?
C15 Ru1 N2 90.08(16) . . ?
C16 Ru1 N2 87.52(17) . . ?
C13 Ru1 N1 171.23(16) . . ?
C14 Ru1 N1 97.66(16) . . ?
C15 Ru1 N1 91.18(16) . . ?
C16 Ru1 N1 88.95(17) . . ?
N2 Ru1 N1 78.72(14) . . ?
C29 Ru2 C30 88.86(18) . . ?
C29 Ru2 C32 87.4(2) . . ?
C30 Ru2 C32 93.3(2) . . ?
C29 Ru2 C31 87.80(19) . . ?
C30 Ru2 C31 84.58(18) . . ?
C32 Ru2 C31 174.74(19) . . ?
C29 Ru2 N7 95.89(17) . . ?
C30 Ru2 N7 174.30(16) . . ?
C32 Ru2 N7 90.11(19) . . ?
C31 Ru2 N7 92.42(17) . . ?
C29 Ru2 N8 172.75(16) . . ?
C30 Ru2 N8 97.41(17) . . ?
C32 Ru2 N8 88.64(18) . . ?
C31 Ru2 N8 96.40(17) . . ?
N7 Ru2 N8 78.07(15) . . ?
C46 Ru3 C45 91.30(19) . . ?
C46 Ru3 C47 89.8(2) . . ?
C45 Ru3 C47 92.81(19) . . ?
C46 Ru3 C48 89.83(19) . . ?
C45 Ru3 C48 89.20(18) . . ?
C47 Ru3 C48 177.97(19) . . ?
C46 Ru3 N14 94.24(17) . . ?
C45 Ru3 N14 173.26(17) . . ?
C47 Ru3 N14 91.04(17) . . ?
C48 Ru3 N14 86.99(17) . . ?
C46 Ru3 N13 172.13(17) . . ?
C45 Ru3 N13 96.51(17) . . ?
C47 Ru3 N13 88.84(17) . . ?
C48 Ru3 N13 91.21(17) . . ?
N14 Ru3 N13 78.03(15) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C12 117.1(4) . . ?
C3 C4 C5 123.9(5) . . ?
C12 C4 C5 119.0(5) . . ?
C6 C5 C4 121.1(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.7(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C11 118.0(5) . . ?
C8 C7 C6 124.1(5) . . ?
C11 C7 C6 117.8(5) . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.4(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 122.0(5) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N2 C11 C7 122.7(4) . . ?
N2 C11 C12 116.7(4) . . ?
C7 C11 C12 120.6(4) . . ?
N2 C11 H19B 26.2 . . ?
C7 C11 H19B 139.5 . . ?
C12 C11 H19B 96.4 . . ?
N1 C12 C4 123.3(4) . . ?
N1 C12 C11 117.1(4) . . ?
C4 C12 C11 119.6(4) . . ?
N3 C13 Ru1 171.8(4) . . ?
N4 C14 Ru1 175.5(4) . . ?
N5 C15 Ru1 177.4(4) . . ?
N6 C16 Ru1 176.4(4) . . ?
N7 C17 C18 123.2(5) . . ?
N7 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C28 117.1(5) . . ?
C19 C20 C21 124.6(5) . . ?
C28 C20 C21 118.3(5) . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 121.8(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C27 117.5(5) . . ?
C24 C23 C22 124.4(5) . . ?
C27 C23 C22 118.1(5) . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N8 C26 C25 122.9(5) . . ?
N8 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
N8 C27 C23 122.5(5) . . ?
N8 C27 C28 117.5(4) . . ?
C23 C27 C28 120.0(4) . . ?
N7 C28 C20 122.7(5) . . ?
N7 C28 C27 116.9(4) . . ?
C20 C28 C27 120.4(4) . . ?
N9 C29 Ru2 177.1(4) . . ?
N10 C30 Ru2 171.1(4) . . ?
N11 C31 Ru2 171.6(4) . . ?
N12 C32 Ru2 176.9(5) . . ?
N13 C33 C34 123.0(5) . . ?
N13 C33 H33 118.5 . . ?
C34 C33 H33 118.5 . . ?
C35 C34 C33 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 119.2(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C44 117.6(5) . . ?
C35 C36 C37 124.3(5) . . ?
C44 C36 C37 118.0(5) . . ?
C38 C37 C36 121.9(5) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 121.0(5) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C43 116.8(5) . . ?
C40 C39 C38 124.6(5) . . ?
C43 C39 C38 118.6(5) . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 119.7(5) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
N14 C42 C41 122.8(5) . . ?
N14 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
N14 C43 C39 122.6(5) . . ?
N14 C43 C44 117.2(4) . . ?
C39 C43 C44 120.2(5) . . ?
N13 C44 C36 122.8(4) . . ?
N13 C44 C43 116.9(4) . . ?
C36 C44 C43 120.3(4) . . ?
N15 C45 Ru3 177.9(4) . . ?
N16 C46 Ru3 175.6(4) . . ?
N17 C47 Ru3 176.5(5) . . ?
N18 C48 Ru3 177.9(4) . . ?
N21 C53 C54 121.6(4) . . ?
N21 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C51 C54 C53 118.0(4) . . ?
C51 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
N22 C55 C56 121.2(5) . . ?
N22 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C49 117.6(4) . . ?
C55 C56 H56 121.2 . . ?
C49 C56 H56 121.2 . . ?
C1 N1 C12 117.9(4) . . ?
C1 N1 Ru1 128.6(3) . . ?
C12 N1 Ru1 113.5(3) . . ?
C10 N2 C11 117.8(4) . . ?
C10 N2 Ru1 128.2(3) . . ?
C11 N2 Ru1 113.9(3) . . ?
C10 N2 H19B 137.6 . . ?
C11 N2 H19B 30.0 . . ?
Ru1 N2 H19B 90.2 . . ?
C13 N3 Yb1 155.8(3) . . ?
C14 N4 Yb2 156.0(4) . . ?
C17 N7 C28 117.4(4) . . ?
C17 N7 Ru2 128.6(3) . . ?
C28 N7 Ru2 114.0(3) . . ?
C26 N8 C27 118.2(4) . . ?
C26 N8 Ru2 128.2(3) . . ?
C27 N8 Ru2 113.4(3) . . ?
C29 N9 Yb1 153.0(4) . . ?
C30 N10 Yb2 155.6(4) . . ?
C33 N13 C44 117.8(4) . . ?
C33 N13 Ru3 128.5(3) . . ?
C44 N13 Ru3 113.6(3) . . ?
C42 N14 C43 117.9(4) . . ?
C42 N14 Ru3 128.5(3) . . ?
C43 N14 Ru3 113.3(3) . . ?
C45 N15 Yb2 174.5(4) . . ?
C52 N21 C53 116.1(4) . . ?
C52 N21 Yb1 121.2(3) . . ?
C53 N21 Yb1 122.5(3) . . ?
C50 N22 C55 116.7(4) . . ?
C50 N22 Yb2 123.1(3) . . ?
C55 N22 Yb2 120.2(3) . . ?
N20 C51 C54 122.1(4) . . ?
N20 C51 H51 118.9 . . ?
C54 C51 H51 118.9 . . ?
N21 C52 N20 126.4(4) . . ?
N21 C52 C52 117.1(5) . 2_786 ?
N20 C52 C52 116.5(5) . 2_786 ?
C52 N20 C51 115.7(4) . . ?
C52 N20 Yb1 120.8(3) . 2_786 ?
C51 N20 Yb1 123.4(3) . 2_786 ?
N19 C49 C56 122.4(4) . . ?
N19 C49 H49 118.8 . . ?
C56 C49 H49 118.8 . . ?
N22 C50 N19 126.7(4) . . ?
N22 C50 C50 117.0(5) . 2_775 ?
N19 C50 C50 116.3(5) . 2_775 ?
C50 N19 C49 115.5(4) . . ?
C50 N19 Yb2 120.6(3) . 2_775 ?
C49 N19 Yb2 123.9(3) . 2_775 ?
Yb2 O2 H2B 129.0 . . ?
Yb2 O2 H2C 118.3 . . ?
H2B O2 H2C 98.5 . . ?
Yb1 O4 H4B 116.0 . . ?
Yb1 O4 H4C 115.5 . . ?
H4B O4 H4C 98.1 . . ?
Yb1 O6 H6B 109.8 . . ?
Yb1 O6 H6C 122.0 . . ?
H6B O6 H6C 108.9 . . ?
Yb1 O7 H7B 122.7 . . ?
Yb1 O7 H7C 123.6 . . ?
H7B O7 H7C 110.5 . . ?
H8B O8 H8C 124.3 . . ?
H10B O10 H10C 101.7 . . ?
H11B O11 H11C 124.2 . . ?
H12B O12 H12C 95.2 . . ?
H13B O13 H13C 112.1 . . ?
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 O6 2.289(3) . ?
Yb1 N3 2.308(4) . ?
Yb1 O4 2.315(3) . ?
Yb1 O5 2.322(3) . ?
Yb1 N9 2.342(4) . ?
Yb1 O7 2.347(3) . ?
Yb1 N21 2.531(4) . ?
Yb1 N20 2.546(4) 2_786 ?
Yb1 H6B 2.7037 . ?
Yb2 O1' 2.229(6) . ?
Yb2 O3 2.268(7) . ?
Yb2 O2 2.316(3) . ?
Yb2 N10 2.357(4) . ?
Yb2 N15 2.374(4) . ?
Yb2 N4 2.383(4) . ?
Yb2 O1 2.421(7) . ?
Yb2 O3' 2.483(6) . ?
Yb2 N22 2.540(4) . ?
Yb2 N19 2.610(4) 2_775 ?
Ru1 C13 1.954(5) . ?
Ru1 C14 1.984(5) . ?
Ru1 C15 2.018(5) . ?
Ru1 C16 2.043(5) . ?
Ru1 N2 2.104(4) . ?
Ru1 N1 2.118(4) . ?
Ru2 C29 1.955(5) . ?
Ru2 C30 1.978(5) . ?
Ru2 C32 2.022(5) . ?
Ru2 C31 2.042(5) . ?
Ru2 N7 2.110(4) . ?
Ru2 N8 2.132(4) . ?
Ru3 C46 1.966(5) . ?
Ru3 C45 1.993(5) . ?
Ru3 C47 2.040(5) . ?
Ru3 C48 2.042(5) . ?
Ru3 N14 2.122(4) . ?
Ru3 N13 2.129(4) . ?
C1 N1 1.327(6) . ?
C1 C2 1.399(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C12 1.401(6) . ?
C4 C5 1.426(7) . ?
C5 C6 1.344(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(7) . ?
C7 C11 1.398(7) . ?
C8 C9 1.376(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(7) . ?
C9 H9 0.9500 . ?
C10 N2 1.339(6) . ?
C10 H10 0.9500 . ?
C11 N2 1.379(6) . ?
C11 C12 1.433(7) . ?
C11 H19B 0.8289 . ?
C12 N1 1.372(6) . ?
C13 N3 1.163(6) . ?
C14 N4 1.156(6) . ?
C15 N5 1.168(6) . ?
C16 N6 1.141(6) . ?
C17 N7 1.342(6) . ?
C17 C18 1.398(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.365(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(8) . ?
C19 H19 0.9500 . ?
C20 C28 1.411(7) . ?
C20 C21 1.427(7) . ?
C21 C22 1.340(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.431(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(7) . ?
C23 C27 1.412(7) . ?
C24 C25 1.370(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.413(7) . ?
C25 H25 0.9500 . ?
C26 N8 1.325(6) . ?
C26 H26 0.9500 . ?
C27 N8 1.365(6) . ?
C27 C28 1.418(7) . ?
C28 N7 1.376(6) . ?
C29 N9 1.161(6) . ?
C30 N10 1.164(6) . ?
C31 N11 1.156(6) . ?
C32 N12 1.156(7) . ?
C33 N13 1.312(6) . ?
C33 C34 1.395(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(8) . ?
C35 H35 0.9500 . ?
C36 C44 1.397(7) . ?
C36 C37 1.435(8) . ?
C37 C38 1.347(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.423(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.406(8) . ?
C39 C43 1.408(7) . ?
C40 C41 1.358(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(7) . ?
C41 H41 0.9500 . ?
C42 N14 1.324(6) . ?
C42 H42 0.9500 . ?
C43 N14 1.375(6) . ?
C43 C44 1.426(7) . ?
C44 N13 1.370(6) . ?
C45 N15 1.167(6) . ?
C46 N16 1.164(6) . ?
C47 N17 1.151(7) . ?
C48 N18 1.153(6) . ?
C53 N21 1.343(5) . ?
C53 C54 1.378(7) . ?
C53 H53 0.9500 . ?
C54 C51 1.359(7) . ?
C54 H54 0.9500 . ?
C55 N22 1.348(6) . ?
C55 C56 1.371(7) . ?
C55 H55 0.9500 . ?
C56 C49 1.379(7) . ?
C56 H56 0.9500 . ?
N2 H19B 0.7334 . ?
N21 C52 1.334(6) . ?
N22 C50 1.328(6) . ?
C51 N20 1.346(6) . ?
C51 H51 0.9500 . ?
C52 N20 1.340(6) . ?
C52 C52 1.484(8) 2_786 ?
N20 Yb1 2.546(4) 2_786 ?
C49 N19 1.341(6) . ?
C49 H49 0.9500 . ?
C50 N19 1.336(6) . ?
C50 C50 1.493(9) 2_775 ?
N19 Yb2 2.610(4) 2_775 ?
O2 H2B 0.8315 . ?
O2 H2C 0.9053 . ?
O4 H4B 0.8500 . ?
O4 H4C 0.9473 . ?
O6 H6B 0.8592 . ?
O6 H6C 0.7599 . ?
O7 H7B 0.8507 . ?
O7 H7C 0.7729 . ?
O8 H8B 0.8500 . ?
O8 H8C 0.8499 . ?
O10 H10B 0.8500 . ?
O10 H10C 0.8908 . ?
O11 H11B 0.8500 . ?
O11 H11C 0.8500 . ?
O12 H12B 0.8503 . ?
O12 H12C 0.7862 . ?
O13 H13B 0.8500 . ?
O13 H13C 0.8501 . ?
O16 O28 0.831(9) . ?
O17 O27 0.885(9) . ?
O18 O24 1.705(13) . ?
O19 H19C 0.8501 . ?
