#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005446.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_7005446
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 O20 Ru3 Yb2'
_chemical_formula_weight         2222.87
_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                   25.8453(14)
_cell_length_b                   25.9396(15)
_cell_length_c                   11.8135(5)
_cell_measurement_reflns_used    7158
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.46
_cell_volume                     7920.0(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      173(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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            59590
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    2.984
_exptl_absorpt_correction_T_max  0.7160
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.852
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0521
_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)+(0.0265P)²+99.0369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                6227
_reflns_number_total             6964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702235b.txt
_cod_data_source_block           imw634r
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7005446
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
Yb1 Yb 0.141180(12) 0.781770(14) 0.82807(2) 0.01847(11) Uani 1 1 d . . .
Ru1 Ru 0.25773(2) 0.88180(2) 0.50765(4) 0.01626(14) Uani 1 1 d . . .
Ru2 Ru 0.0000 0.63645(4) 0.7500 0.0191(2) Uani 1 2 d S . .
C1 C 0.2145(3) 0.9661(3) 0.6714(6) 0.0220(17) Uani 1 1 d . . .
H1 H 0.1994 0.9388 0.7137 0.026 Uiso 1 1 calc R . .
C2 C 0.2084(3) 1.0171(3) 0.7088(6) 0.0246(18) Uani 1 1 d . . .
H2 H 0.1892 1.0237 0.7758 0.030 Uiso 1 1 calc R . .
C3 C 0.2296(3) 1.0572(3) 0.6508(6) 0.0277(19) Uani 1 1 d . . .
H3 H 0.2251 1.0916 0.6765 0.033 Uiso 1 1 calc R . .
C4 C 0.2582(3) 1.0468(3) 0.5521(6) 0.0229(17) Uani 1 1 d . . .
C5 C 0.2839(4) 1.0855(3) 0.4873(6) 0.032(2) Uani 1 1 d . . .
H5 H 0.2817 1.1205 0.5106 0.038 Uiso 1 1 calc R . .
C6 C 0.3112(4) 1.0735(3) 0.3938(6) 0.031(2) Uani 1 1 d . . .
H6 H 0.3271 1.1003 0.3514 0.037 Uiso 1 1 calc R . .
C7 C 0.3165(3) 1.0216(3) 0.3575(5) 0.0217(17) Uani 1 1 d . . .
C8 C 0.3457(3) 1.0060(3) 0.2618(6) 0.0251(18) Uani 1 1 d . . .
H8 H 0.3619 1.0311 0.2151 0.030 Uiso 1 1 calc R . .
C9 C 0.3505(3) 0.9553(3) 0.2372(6) 0.0235(17) Uani 1 1 d . . .
H9 H 0.3703 0.9448 0.1735 0.028 Uiso 1 1 calc R . .
C10 C 0.3263(3) 0.9182(3) 0.3051(5) 0.0197(16) Uani 1 1 d . . .
H10 H 0.3306 0.8828 0.2871 0.024 Uiso 1 1 calc R . .
C11 C 0.2930(3) 0.9822(3) 0.4206(6) 0.0191(16) Uani 1 1 d . . .
C12 C 0.2629(3) 0.9955(3) 0.5199(5) 0.0193(16) Uani 1 1 d . . .
C13 C 0.2168(3) 0.8437(3) 0.6215(6) 0.0193(16) Uani 1 1 d . . .
C14 C 0.1912(3) 0.8844(3) 0.4143(6) 0.0216(17) Uani 1 1 d . . .
C15 C 0.3234(3) 0.8754(3) 0.6008(5) 0.0208(17) Uani 1 1 d . . .
C16 C 0.2839(3) 0.8199(3) 0.4294(6) 0.0187(16) Uani 1 1 d . . .
C17 C 0.0435(3) 0.7887(4) 0.6304(6) 0.0261(19) Uani 1 1 d . . .
H17 H 0.0455 0.7523 0.6377 0.031 Uiso 1 1 calc R . .
C18 C 0.0117(3) 0.8094(4) 0.5444(6) 0.031(2) Uani 1 1 d . . .
H18 H -0.0081 0.7874 0.4970 0.037 Uiso 1 1 calc R . .
C19 C 0.0100(3) 0.8615(4) 0.5307(7) 0.032(2) Uani 1 1 d . . .
H19 H -0.0098 0.8763 0.4711 0.039 Uiso 1 1 calc R . .
C20 C 0.0375(3) 0.8931(4) 0.6050(6) 0.029(2) Uani 1 1 d . . .
C21 C 0.0362(3) 0.9478(4) 0.6003(7) 0.036(2) Uani 1 1 d . . .
H21 H 0.0190 0.9640 0.5387 0.043 Uiso 1 1 calc R . .
C22 C 0.0584(3) 0.9775(4) 0.6800(7) 0.035(2) Uani 1 1 d . . .
H22 H 0.0564 1.0140 0.6745 0.042 Uiso 1 1 calc R . .
C23 C 0.0849(3) 0.9543(4) 0.7725(6) 0.029(2) Uani 1 1 d . . .
C24 C 0.1046(3) 0.9829(4) 0.8635(7) 0.034(2) Uani 1 1 d . . .
H24 H 0.1002 1.0192 0.8659 0.041 Uiso 1 1 calc R . .
C25 C 0.1303(3) 0.9580(4) 0.9488(7) 0.033(2) Uani 1 1 d . . .
H25 H 0.1431 0.9767 1.0121 0.040 Uiso 1 1 calc R . .
C26 C 0.1375(3) 0.9045(3) 0.9414(6) 0.029(2) Uani 1 1 d . . .
H26 H 0.1571 0.8881 0.9991 0.035 Uiso 1 1 calc R . .
C27 C 0.0914(3) 0.9004(3) 0.7758(6) 0.0245(18) Uani 1 1 d . . .
C28 C 0.0668(3) 0.8697(3) 0.6911(6) 0.0243(18) Uani 1 1 d . . .
C29 C 0.0440(3) 0.6899(3) 0.8214(5) 0.0180(16) Uani 1 1 d . . .
C30 C 0.0622(3) 0.5739(3) 0.9305(6) 0.0243(18) Uani 1 1 d . . .
H30 H 0.0734 0.6062 0.9598 0.029 Uiso 1 1 calc R . .
C31 C 0.0771(3) 0.5289(3) 0.9867(6) 0.0259(18) Uani 1 1 d . . .
H31 H 0.0976 0.5311 1.0533 0.031 Uiso 1 1 calc R . .
C32 C 0.0625(3) 0.4823(4) 0.9472(6) 0.029(2) Uani 1 1 d . . .
H32 H 0.0729 0.4518 0.9854 0.035 Uiso 1 1 calc R . .
C33 C 0.0316(3) 0.4793(3) 0.8479(6) 0.0239(18) Uani 1 1 d . . .
C34 C 0.0148(3) 0.4314(3) 0.7974(7) 0.0291(19) Uani 1 1 d . . .
H34 H 0.0245 0.3996 0.8310 0.035 Uiso 1 1 calc R . .
C35 C 0.0173(3) 0.5260(3) 0.7992(6) 0.0222(17) Uani 1 1 d . . .
C36 C 0.0543(3) 0.6395(3) 0.6236(6) 0.0255(18) Uani 1 1 d . . .
N1 N 0.2412(2) 0.9551(3) 0.5773(5) 0.0195(14) Uani 1 1 d . . .
N2 N 0.2973(2) 0.9311(2) 0.3944(4) 0.0183(14) Uani 1 1 d . . .
N3 N 0.1908(2) 0.8247(3) 0.6894(5) 0.0212(14) Uani 1 1 d . . .
N4 N 0.1518(3) 0.8840(3) 0.3660(6) 0.0367(18) Uani 1 1 d . . .
N5 N 0.3620(2) 0.8689(3) 0.6510(5) 0.0264(16) Uani 1 1 d . . .
N6 N 0.3063(3) 0.7876(3) 0.3814(5) 0.0247(15) Uani 1 1 d . . .
N7 N 0.0706(2) 0.8172(3) 0.7009(5) 0.0237(15) Uani 1 1 d . . .
N8 N 0.1186(2) 0.8755(3) 0.8586(5) 0.0226(15) Uani 1 1 d . . .
N9 N 0.0733(2) 0.7210(3) 0.8493(5) 0.0209(14) Uani 1 1 d . . .
N10 N 0.0330(2) 0.5735(2) 0.8372(5) 0.0187(13) Uani 1 1 d . . .
N11 N 0.0842(3) 0.6449(3) 0.5521(5) 0.0353(18) Uani 1 1 d . . .
O1W O 0.1162(2) 0.7862(2) 1.0175(4) 0.0278(13) Uani 1 1 d . . .
H1B H 0.0983 0.7625 1.0480 0.033 Uiso 1 1 d R . .
H1C H 0.1168 0.8120 1.0619 0.033 Uiso 1 1 d R . .
O2W O 0.1468(2) 0.7300(2) 0.6570(4) 0.0239(12) Uani 1 1 d . . .
H2B H 0.1771 0.7225 0.6821 0.029 Uiso 1 1 d R . .
H2C H 0.1298 0.7020 0.6447 0.029 Uiso 1 1 d R . .
O3W O 0.21343(19) 0.8160(2) 0.9203(4) 0.0221(12) Uani 1 1 d . . .
H3B H 0.2376 0.8150 0.8716 0.026 Uiso 1 1 d R . .
H3C H 0.2260 0.8080 0.9845 0.026 Uiso 1 1 d R . .
O4W O 0.1365(2) 0.7705(2) 0.4423(4) 0.0286(13) Uani 1 1 d . . .
H4B H 0.1061 0.7804 0.4259 0.034 Uiso 1 1 d R . .
H4C H 0.1538 0.7974 0.4259 0.034 Uiso 1 1 d R . .
O5W O 0.0536(12) 0.8979(15) 0.232(2) 0.108(17) Uani 0.35(2) 1 d P A 1
O5W' O 0.0886(4) 0.8653(4) 0.1745(7) 0.030(3) Uani 0.65(2) 1 d P A 2
O6W O 0.4348(2) 0.7917(2) 0.6454(4) 0.0289(13) Uani 1 1 d . . .
H6B H 0.4133 0.8163 0.6396 0.035 Uiso 1 1 d R . .
H6C H 0.4571 0.7909 0.5925 0.035 Uiso 1 1 d R . .
O7W O 0.0459(2) 0.7123(3) 0.3778(5) 0.0457(18) Uani 1 1 d . . .
O8W O 0.2403(3) 0.7898(4) 0.1375(5) 0.063(2) Uani 1 1 d . . .
O9W O 0.1992(2) 0.7118(2) 0.2952(5) 0.0357(15) Uani 1 1 d . . .
H9B H 0.1803 0.7293 0.3398 0.043 Uiso 1 1 d R . .
H9C H 0.1764 0.6974 0.2540 0.043 Uiso 1 1 d R . .
O10W O 0.1603(9) 0.8337(9) 0.1691(14) 0.105(8) Uani 0.50 1 d P . .
H10B H 0.1635 0.8016 0.1881 0.126 Uiso 0.50 1 d PR . .
H10C H 0.1573 0.8525 0.2038 0.126 Uiso 0.50 1 d PR . .
O11W O 0.0000 0.8075(5) 0.2500 0.073(3) Uani 1 2 d S . .
H11B H 0.0336 0.7983 0.2468 0.088 Uiso 0.50 1 d PR . .
H11C H -0.0159 0.8339 0.2553 0.088 Uiso 0.50 1 d PR . .
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
O1W Yb1 O3W 75.83(18) . . ?
O1W Yb1 N6 86.6(2) . 2_565 ?
O3W Yb1 N6 72.7(2) . 2_565 ?
O1W Yb1 N3 142.5(2) . . ?
O3W Yb1 N3 73.17(18) . . ?
N6 Yb1 N3 103.6(2) 2_565 . ?
O1W Yb1 N9 74.10(19) . . ?
O3W Yb1 N9 142.55(18) . . ?
N6 Yb1 N9 83.7(2) 2_565 . ?
N3 Yb1 N9 142.10(19) . . ?
O1W Yb1 O2W 147.28(19) . . ?
O3W Yb1 O2W 123.34(17) . . ?
N6 Yb1 O2W 76.36(19) 2_565 . ?
N3 Yb1 O2W 69.59(19) . . ?
N9 Yb1 O2W 76.41(18) . . ?
O1W Yb1 N8 75.63(19) . . ?
O3W Yb1 N8 75.68(19) . . ?
N6 Yb1 N8 146.7(2) 2_565 . ?
N3 Yb1 N8 76.7(2) . . ?
N9 Yb1 N8 117.0(2) . . ?
O2W Yb1 N8 131.64(18) . . ?
O1W Yb1 N7 110.58(19) . . ?
O3W Yb1 N7 135.5(2) . . ?
N6 Yb1 N7 148.8(2) 2_565 . ?
N3 Yb1 N7 79.0(2) . . ?
N9 Yb1 N7 76.8(2) . . ?
O2W Yb1 N7 75.57(19) . . ?
N8 Yb1 N7 64.5(2) . . ?
O1W Yb1 H2B 143.0 . . ?
O3W Yb1 H2B 105.0 . . ?
N6 Yb1 H2B 59.7 2_565 . ?
N3 Yb1 H2B 66.9 . . ?
N9 Yb1 H2B 86.5 . . ?
O2W Yb1 H2B 20.1 . . ?
N8 Yb1 H2B 141.2 . . ?
N7 Yb1 H2B 94.7 . . ?
O1W Yb1 H3B 93.3 . . ?
O3W Yb1 H3B 17.8 . . ?
N6 Yb1 H3B 69.9 2_565 . ?
N3 Yb1 H3B 58.5 . . ?
N9 Yb1 H3B 151.5 . . ?
O2W Yb1 H3B 106.3 . . ?
N8 Yb1 H3B 83.0 . . ?
N7 Yb1 H3B 131.7 . . ?
H2B Yb1 H3B 89.1 . . ?
C16 Ru1 C13 95.4(3) . . ?
C16 Ru1 C15 84.3(3) . . ?
C13 Ru1 C15 92.2(3) . . ?
C16 Ru1 C14 93.6(3) . . ?
C13 Ru1 C14 86.2(3) . . ?
C15 Ru1 C14 177.2(3) . . ?
C16 Ru1 N2 91.7(3) . . ?
C13 Ru1 N2 172.8(3) . . ?
C15 Ru1 N2 89.3(3) . . ?
C14 Ru1 N2 92.6(3) . . ?
C16 Ru1 N1 169.5(3) . . ?
C13 Ru1 N1 94.4(3) . . ?
C15 Ru1 N1 91.8(3) . . ?
C14 Ru1 N1 90.6(3) . . ?
N2 Ru1 N1 78.5(2) . . ?
C29 Ru2 C29 91.2(4) . 3_556 ?
C29 Ru2 C36 83.7(3) . . ?
C29 Ru2 C36 93.2(3) 3_556 . ?
C29 Ru2 C36 93.2(3) . 3_556 ?
C29 Ru2 C36 83.7(3) 3_556 3_556 ?
C36 Ru2 C36 175.5(5) . 3_556 ?
C29 Ru2 N10 168.7(3) . 3_556 ?
C29 Ru2 N10 95.9(3) 3_556 3_556 ?
C36 Ru2 N10 87.2(3) . 3_556 ?
C36 Ru2 N10 96.3(3) 3_556 3_556 ?
C29 Ru2 N10 95.9(3) . . ?
C29 Ru2 N10 168.7(3) 3_556 . ?
C36 Ru2 N10 96.3(3) . . ?
C36 Ru2 N10 87.2(3) 3_556 . ?
N10 Ru2 N10 78.6(3) 3_556 . ?
N1 C1 C2 121.2(7) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 121.2(7) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 118.8(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C12 C4 C3 117.2(7) . . ?
C12 C4 C5 119.1(7) . . ?
C3 C4 C5 123.7(7) . . ?
C6 C5 C4 121.4(8) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.2(8) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C11 C7 C8 116.5(7) . . ?
C11 C7 C6 119.1(7) . . ?
C8 C7 C6 124.3(7) . . ?
C9 C8 C7 119.9(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.3(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 122.1(7) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N2 C11 C7 123.4(7) . . ?
N2 C11 C12 117.3(7) . . ?
C7 C11 C12 119.3(7) . . ?
N1 C12 C4 124.2(6) . . ?
N1 C12 C11 116.1(7) . . ?
C4 C12 C11 119.8(7) . . ?
N3 C13 Ru1 175.0(7) . . ?
N4 C14 Ru1 175.8(7) . . ?
N5 C15 Ru1 175.8(7) . . ?
N6 C16 Ru1 169.5(7) . . ?
N7 C17 C18 123.4(8) . . ?
N7 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C19 C18 C17 118.8(8) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.4(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C28 118.4(8) . . ?
C19 C20 C21 123.3(8) . . ?
C28 C20 C21 118.3(8) . . ?
C22 C21 C20 122.3(8) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 120.0(9) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C27 117.5(7) . . ?
C24 C23 C22 122.6(9) . . ?
C27 C23 C22 119.8(8) . . ?
C25 C24 C23 119.4(9) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.0(8) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N8 C26 C25 123.9(7) . . ?
N8 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
N8 C27 C23 123.3(7) . . ?
N8 C27 C28 117.7(8) . . ?
C23 C27 C28 118.9(7) . . ?
N7 C28 C20 122.0(8) . . ?
N7 C28 C27 117.7(7) . . ?
C20 C28 C27 120.3(8) . . ?
N9 C29 Ru2 170.7(6) . . ?
N10 C30 C31 122.7(8) . . ?
N10 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C32 C31 C30 120.5(7) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.5(8) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C35 C33 C32 116.2(8) . . ?
C35 C33 C34 119.9(7) . . ?
C32 C33 C34 123.9(8) . . ?
C34 C34 C33 120.7(4) 3_556 . ?
C34 C34 H34 119.6 3_556 . ?
C33 C34 H34 119.6 . . ?
N10 C35 C33 124.7(6) . . ?
N10 C35 C35 116.0(4) . 3_556 ?
C33 C35 C35 119.3(4) . 3_556 ?
N11 C36 Ru2 175.2(8) . . ?
C1 N1 C12 117.4(7) . . ?
C1 N1 Ru1 128.2(5) . . ?
C12 N1 Ru1 114.4(5) . . ?
C10 N2 C11 117.9(6) . . ?
C10 N2 Ru1 128.3(5) . . ?
C11 N2 Ru1 113.8(5) . . ?
C13 N3 Yb1 176.6(6) . . ?
C16 N6 Yb1 166.3(6) . 2_564 ?
C17 N7 C28 117.9(7) . . ?
C17 N7 Yb1 123.6(6) . . ?
C28 N7 Yb1 117.5(5) . . ?
C26 N8 C27 116.7(7) . . ?
C26 N8 Yb1 124.5(5) . . ?
C27 N8 Yb1 118.1(5) . . ?
C29 N9 Yb1 156.8(5) . . ?
C30 N10 C35 116.4(7) . . ?
C30 N10 Ru2 128.6(6) . . ?
C35 N10 Ru2 114.6(4) . . ?
Yb1 O1W H1B 121.5 . . ?
Yb1 O1W H1C 128.7 . . ?
H1B O1W H1C 108.6 . . ?
Yb1 O2W H2B 83.9 . . ?
Yb1 O2W H2C 125.2 . . ?
H2B O2W H2C 109.6 . . ?
Yb1 O3W H3B 105.1 . . ?
Yb1 O3W H3C 128.9 . . ?
H3B O3W H3C 108.4 . . ?
H4B O4W H4C 100.7 . . ?
H6B O6W H6C 113.6 . . ?
H9B O9W H9C 101.2 . . ?
H10B O10W H10C 125.1 . . ?
H11B O11W H11C 136.3 . . ?
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
Yb1 O1W 2.333(5) . ?
Yb1 O3W 2.337(5) . ?
Yb1 N6 2.341(7) 2_565 ?
Yb1 N3 2.359(6) . ?
Yb1 N9 2.370(7) . ?
Yb1 O2W 2.431(5) . ?
Yb1 N8 2.527(7) . ?
Yb1 N7 2.536(6) . ?
Yb1 H2B 2.4903 . ?
Yb1 H3B 2.6867 . ?
Ru1 C16 1.972(8) . ?
Ru1 C13 1.975(7) . ?
Ru1 C15 2.030(8) . ?
Ru1 C14 2.045(8) . ?
Ru1 N2 2.114(6) . ?
Ru1 N1 2.116(6) . ?
Ru2 C29 1.981(8) . ?
Ru2 C29 1.981(8) 3_556 ?
Ru2 C36 2.050(8) . ?
Ru2 C36 2.050(8) 3_556 ?
Ru2 N10 2.111(6) 3_556 ?
Ru2 N10 2.111(6) . ?
C1 N1 1.339(9) . ?
C1 C2 1.403(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.361(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(10) . ?
C3 H3 0.9500 . ?
C4 C12 1.390(11) . ?
C4 C5 1.427(12) . ?
C5 C6 1.347(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(12) . ?
C6 H6 0.9500 . ?
C7 C11 1.404(11) . ?
C7 C8 1.417(10) . ?
C8 C9 1.353(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(11) . ?
C9 H9 0.9500 . ?
C10 N2 1.337(9) . ?
C10 H10 0.9500 . ?
C11 N2 1.367(10) . ?
C11 C12 1.449(9) . ?
C12 N1 1.368(10) . ?
C13 N3 1.158(9) . ?
C14 N4 1.166(10) . ?
C15 N5 1.172(10) . ?
C16 N6 1.166(10) . ?
C17 N7 1.314(10) . ?
C17 C18 1.414(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(12) . ?
C19 H19 0.9500 . ?
C20 C28 1.407(11) . ?
C20 C21 1.421(13) . ?
C21 C22 1.345(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.424(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(12) . ?
C23 C27 1.407(12) . ?
C24 C25 1.369(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(12) . ?
C25 H25 0.9500 . ?
C26 N8 1.327(10) . ?
C26 H26 0.9500 . ?
C27 N8 1.368(9) . ?
C27 C28 1.429(11) . ?
C28 N7 1.369(11) . ?
C29 N9 1.156(10) . ?
C30 N10 1.338(9) . ?
C30 C31 1.396(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.350(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.422(11) . ?
C32 H32 0.9500 . ?
C33 C35 1.392(11) . ?
C33 C34 1.445(12) . ?
C34 C34 1.354(16) 3_556 ?
C34 H34 0.9500 . ?
C35 N10 1.372(10) . ?
C35 C35 1.467(14) 3_556 ?
C36 N11 1.154(10) . ?
N6 Yb1 2.341(7) 2_564 ?
O1W H1B 0.8498 . ?
O1W H1C 0.8501 . ?
O2W H2B 0.8602 . ?
O2W H2C 0.8599 . ?
O3W H3B 0.8502 . ?
O3W H3C 0.8500 . ?
O4W H4B 0.8499 . ?
O4W H4C 0.8498 . ?
O6W H6B 0.8499 . ?
O6W H6C 0.8499 . ?
O9W H9B 0.8494 . ?
O9W H9C 0.8499 . ?
O10W H10B 0.8666 . ?
O10W H10C 0.6424 . ?
O11W H11B 0.9001 . ?
O11W H11C 0.8000 . ?
