#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:19:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178845 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/99/4109927.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_4109927
loop_
_publ_author_name
'Juan-Manuel Herrera'
'Simon J. A. Pope'
'Anthony J. H. M. Meijer'
'Timothy L. Easun'
'Harry Adams'
'Wassim Z. Alsindi'
'Xue-Zhong Sun'
'Michael W. George'
'Stephen Faulkner'
'Michael D. Ward'
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
 Photophysical and Structural Properties of Cyanoruthenate Complexes of
 Hexaazatriphenylene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11491
_journal_page_last               11504
_journal_paper_doi               10.1021/ja072672w
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C80 H152 N58 O70 Ru8 Yb6'
_chemical_formula_weight         4893.40
_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                97.127(2)
_cell_angle_beta                 100.460(2)
_cell_angle_gamma                103.133(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4801(5)
_cell_length_b                   15.8855(6)
_cell_length_c                   22.8864(10)
_cell_measurement_reflns_used    8430
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      56.728
_cell_measurement_theta_min      4.542
_cell_volume                     3937.0(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'ω 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  0.6776
_diffrn_reflns_av_sigmaI/netI    0.1651
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            171905
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.373
_exptl_absorpt_correction_T_max  0.7211
_exptl_absorpt_correction_T_min  0.4751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      0
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2370
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.892
_refine_diff_density_min         -2.028
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         13812
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0584
_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)+(0.0266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                10340
_reflns_number_total             13812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072672wsi20070501_014951_8.cif
_cod_data_source_block           Yb[2]
_cod_database_code               4109927
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 0.75312(4) 1.01671(3) 0.115698(18) 0.01578(13) Uani 1 1 d . . .
Yb2 Yb 0.61107(4) 0.61727(3) -0.180539(19) 0.01748(13) Uani 1 1 d . . .
Yb3 Yb 0.23528(4) 1.00557(3) 0.376366(19) 0.01932(14) Uani 1 1 d . . .
Ru1 Ru 1.03249(7) 1.26789(5) 0.30381(3) 0.0159(2) Uani 1 1 d . . .
Ru2 Ru 0.64415(7) 1.24875(5) 0.50453(4) 0.0183(2) Uani 1 1 d . . .
Ru3 Ru 0.39780(7) 0.72828(5) 0.00052(3) 0.01387(19) Uani 1 1 d . . .
Ru4 Ru -0.02878(7) 0.77436(5) 0.17540(4) 0.0165(2) Uani 1 1 d . . .
C2 C 0.7839(9) 1.1928(6) 0.3405(4) 0.018(2) Uani 1 1 d . . .
H2 H 0.7561 1.1562 0.3031 0.022 Uiso 1 1 calc R . .
C3 C 0.7063(9) 1.1893(6) 0.3807(5) 0.022(2) Uani 1 1 d . . .
H3 H 0.6295 1.1497 0.3695 0.026 Uiso 1 1 calc R . .
C5 C 0.8529(9) 1.2957(6) 0.4487(4) 0.016(2) Uiso 1 1 d . . .
C6 C 0.9302(9) 1.3000(6) 0.4088(4) 0.017(2) Uani 1 1 d . . .
C12 C 1.2360(9) 1.4109(6) 0.4005(5) 0.025(3) Uani 1 1 d . . .
H12 H 1.2877 1.4137 0.3734 0.030 Uiso 1 1 calc R . .
C13 C 1.2774(10) 1.4615(6) 0.4589(5) 0.023(2) Uani 1 1 d . . .
H13 H 1.3582 1.4950 0.4695 0.027 Uiso 1 1 calc R . .
C15 C 1.0949(9) 1.4108(6) 0.4836(4) 0.018(2) Uani 1 1 d . . .
C16 C 1.0520(9) 1.3579(6) 0.4261(4) 0.020(2) Uani 1 1 d . . .
C22 C 0.8533(9) 1.3905(6) 0.5994(4) 0.022(2) Uani 1 1 d . . .
H22 H 0.8007 1.3892 0.6259 0.026 Uiso 1 1 calc R . .
C23 C 0.9732(9) 1.4437(6) 0.6189(5) 0.024(2) Uani 1 1 d . . .
H23 H 0.9982 1.4734 0.6585 0.029 Uiso 1 1 calc R . .
C25 C 1.0106(9) 1.4048(6) 0.5263(4) 0.019(2) Uani 1 1 d . . .
C26 C 0.8940(9) 1.3505(7) 0.5082(4) 0.023(2) Uani 1 1 d . . .
C31 C 1.1071(9) 1.1749(7) 0.3391(4) 0.020(2) Uani 1 1 d . . .
C33 C 0.9363(9) 1.1775(6) 0.2346(4) 0.018(2) Uani 1 1 d . . .
C35 C 1.1713(9) 1.3048(6) 0.2620(4) 0.017(2) Uani 1 1 d . . .
C37 C 0.9531(9) 1.3571(6) 0.2646(4) 0.017(2) Uani 1 1 d . . .
C41 C 0.7161(10) 1.1573(7) 0.5415(5) 0.022(2) Uani 1 1 d . . .
C43 C 0.5657(9) 1.2610(6) 0.5750(4) 0.021(2) Uani 1 1 d . . .
C45 C 0.4997(11) 1.1538(7) 0.4577(5) 0.028(3) Uani 1 1 d . . .
C47 C 0.5610(9) 1.3357(6) 0.4658(4) 0.020(2) Uani 1 1 d . . .
C52 C 0.1949(9) 0.5803(6) -0.0906(4) 0.020(2) Uani 1 1 d . . .
H52 H 0.2526 0.5729 -0.1133 0.025 Uiso 1 1 calc R . .
C53 C 0.0717(9) 0.5293(6) -0.1106(4) 0.020(2) Uani 1 1 d . . .
H53 H 0.0507 0.4907 -0.1471 0.024 Uiso 1 1 calc R . .
C55 C 0.0196(8) 0.5947(6) -0.0285(4) 0.013(2) Uani 1 1 d . . .
C56 C 0.1381(9) 0.6447(6) -0.0089(4) 0.017(2) Uani 1 1 d . . .
C62 C -0.2704(10) 0.5804(6) 0.0195(4) 0.023(2) Uani 1 1 d . . .
H62 H -0.3535 0.5534 0.0059 0.028 Uiso 1 1 calc R . .
C63 C -0.2320(9) 0.6372(6) 0.0745(4) 0.021(2) Uani 1 1 d . . .
H63 H -0.2894 0.6442 0.0973 0.025 Uiso 1 1 calc R . .
C65 C -0.0369(9) 0.6673(6) 0.0602(4) 0.016(2) Uani 1 1 d . . .
C66 C -0.0726(9) 0.6074(6) 0.0067(4) 0.017(2) Uani 1 1 d . . .
C72 C 0.2366(9) 0.8239(6) 0.1496(4) 0.024(2) Uani 1 1 d . . .
H72 H 0.2621 0.8633 0.1858 0.028 Uiso 1 1 calc R . .
C73 C 0.3218(9) 0.8151(6) 0.1144(4) 0.016(2) Uani 1 1 d . . .
H73 H 0.4012 0.8508 0.1272 0.020 Uiso 1 1 calc R . .
C75 C 0.1746(8) 0.7088(6) 0.0462(4) 0.012(2) Uiso 1 1 d . . .
C76 C 0.0899(9) 0.7188(6) 0.0806(4) 0.016(2) Uiso 1 1 d . . .
C81 C 0.4546(9) 0.6408(6) 0.0498(4) 0.016(2) Uiso 1 1 d . . .
C83 C 0.5437(9) 0.8231(6) 0.0421(4) 0.017(2) Uani 1 1 d . . .
C85 C 0.4823(9) 0.6911(6) -0.0628(4) 0.018(2) Uiso 1 1 d . . .
C87 C 0.3419(9) 0.8165(6) -0.0476(4) 0.016(2) Uani 1 1 d . . .
C91 C 0.0218(9) 0.6803(7) 0.2233(5) 0.023(3) Uani 1 1 d . . .
C93 C 0.0660(10) 0.8585(7) 0.2470(4) 0.023(2) Uani 1 1 d . . .
C95 C -0.1837(10) 0.7614(7) 0.2076(5) 0.028(3) Uani 1 1 d . . .
C97 C -0.0710(9) 0.8778(7) 0.1384(4) 0.020(2) Uani 1 1 d . . .
N1 N 0.8957(7) 1.2460(5) 0.3531(3) 0.0166(18) Uani 1 1 d . . .
N4 N 0.7375(7) 1.2400(5) 0.4341(3) 0.0174(19) Uani 1 1 d . . .
N11 N 1.1215(7) 1.3583(5) 0.3841(3) 0.0158(18) Uani 1 1 d . . .
N14 N 1.2087(7) 1.4651(5) 0.5003(4) 0.021(2) Uani 1 1 d . . .
N21 N 0.8110(7) 1.3417(5) 0.5444(3) 0.0177(19) Uani 1 1 d . . .
N24 N 1.0549(8) 1.4538(5) 0.5823(4) 0.022(2) Uani 1 1 d . . .
N32 N 1.1464(8) 1.1206(5) 0.3575(4) 0.024(2) Uani 1 1 d . . .
N34 N 0.8757(7) 1.1236(5) 0.1944(4) 0.0179(19) Uani 1 1 d . . .
N36 N 1.2478(8) 1.3300(5) 0.2397(3) 0.0178(19) Uani 1 1 d . . .
N38 N 0.9036(8) 1.4010(6) 0.2388(4) 0.028(2) Uani 1 1 d . . .
N42 N 0.7531(8) 1.1029(6) 0.5623(4) 0.030(2) Uani 1 1 d . . .
N44 N 0.5233(9) 1.2676(6) 0.6178(4) 0.040(3) Uani 1 1 d . . .
N46 N 0.4210(8) 1.1003(5) 0.4281(4) 0.025(2) Uani 1 1 d . . .
N48 N 0.5069(8) 1.3773(6) 0.4383(4) 0.030(2) Uani 1 1 d . . .
N51 N 0.2280(7) 0.6384(5) -0.0397(3) 0.0142(18) Uani 1 1 d . . .
N54 N -0.0158(7) 0.5339(5) -0.0798(3) 0.0181(19) Uani 1 1 d . . .
N61 N -0.1927(7) 0.5625(5) -0.0153(4) 0.0186(19) Uani 1 1 d . . .
N64 N -0.1159(7) 0.6817(5) 0.0954(3) 0.0163(18) Uani 1 1 d . . .
N71 N 0.1186(7) 0.7772(5) 0.1328(3) 0.0153(18) Uani 1 1 d . . .
N74 N 0.2942(7) 0.7575(5) 0.0632(3) 0.0168(19) Uani 1 1 d . . .
N82 N 0.4875(7) 0.5923(5) 0.0796(4) 0.023(2) Uani 1 1 d . . .
N84 N 0.6233(8) 0.8819(5) 0.0665(3) 0.0178(19) Uiso 1 1 d . . .
N86 N 0.5336(7) 0.6694(5) -0.0989(3) 0.0177(18) Uiso 1 1 d . . .
N88 N 0.3087(8) 0.8677(5) -0.0735(4) 0.023(2) Uani 1 1 d . . .
N92 N 0.0629(9) 0.6346(6) 0.2515(4) 0.029(2) Uani 1 1 d . . .
N94 N 0.1296(8) 0.9088(5) 0.2889(4) 0.022(2) Uani 1 1 d . . .
N96 N -0.2764(8) 0.7565(6) 0.2226(4) 0.035(3) Uani 1 1 d . . .
N98 N -0.0968(8) 0.9377(5) 0.1221(4) 0.022(2) Uani 1 1 d . . .
N101 N 0.8763(8) 1.0590(6) 0.0206(4) 0.025(2) Uani 1 1 d . . .
O1W O 0.0228(6) 0.7152(4) 0.8780(3) 0.0238(17) Uani 1 1 d . . .
O2W O 0.8036(6) 0.4852(4) 0.7178(3) 0.0253(17) Uani 1 1 d . . .
O3W O 0.4056(6) 0.1065(4) 0.0866(3) 0.0270(17) Uani 1 1 d . . .
O4W O 0.1521(7) 0.0927(5) 0.1914(3) 0.0339(19) Uani 1 1 d . . .
O5W O 0.4569(7) 0.2344(4) 0.3233(3) 0.033(2) Uani 1 1 d . . .
O6W O 0.8278(7) 0.8058(4) 0.9944(3) 0.0312(19) Uani 1 1 d . . .
O7W O 0.085(2) 0.2395(10) 0.6387(7) 0.054(4) Uiso 0.66(4) 1 d PU A 1
O7W' O 0.024(5) 0.2369(19) 0.6300(14) 0.052(4) Uiso 0.34(4) 1 d PU A 2
O8W O 0.3273(7) 0.7530(5) 0.7872(3) 0.037(2) Uani 1 1 d . . .
O9W O 0.4841(7) 0.9700(5) 0.2398(3) 0.037(2) Uani 1 1 d . . .
O10W O 0.8074(9) 0.9955(5) 0.3190(4) 0.052(3) Uani 1 1 d . . .
O11 O 0.7275(6) 0.9453(4) 0.1972(3) 0.0244(17) Uani 1 1 d . . .
H112 H 0.7514 0.8983 0.1950 0.029 Uiso 1 1 d R . .
H111 H 0.7799 0.9801 0.2269 0.029 Uiso 1 1 d R . .
O11W O 0.2664(7) 0.2561(5) 0.4985(3) 0.039(2) Uani 1 1 d . . .
O12 O 0.5851(7) 1.0435(4) 0.1515(3) 0.0304(19) Uani 1 1 d . . .
H122 H 0.5183 1.0109 0.1549 0.036 Uiso 1 1 d R . .
H121 H 0.5619 1.0812 0.1314 0.036 Uiso 1 1 d R . .
O12W O 0.2214(7) 0.4679(5) 0.7763(4) 0.045(2) Uani 1 1 d . . .
O13W O 0.0175(8) 0.1928(5) 0.5089(4) 0.053(2) Uani 1 1 d . . .
O14W O 0.6006(9) 0.9698(6) 0.4327(4) 0.059(3) Uani 1 1 d . . .
O15W O 0.1007(8) 0.9718(6) 0.5455(4) 0.056(3) Uani 1 1 d . . .
O16W O 0.3284(8) 0.5283(6) 0.6376(3) 0.047(2) Uani 1 1 d . . .
O17W O 0.5699(9) 0.3432(5) 0.7910(4) 0.057(3) Uani 1 1 d . . .
O18W O 0.6112(8) 0.8477(6) 0.3053(4) 0.058(3) Uani 1 1 d . . .
O19W O 0.3186(7) 0.7588(5) 0.2820(3) 0.041(2) Uani 1 1 d . . .
O20W O 0.3181(11) 0.3422(7) 0.6205(5) 0.095(4) Uani 1 1 d . . .
O21 O 0.4598(6) 0.5009(4) -0.1709(3) 0.0227(16) Uani 1 1 d . . .
H211 H 0.4163 0.4633 -0.2012 0.027 Uiso 1 1 d R . .
H212 H 0.4924 0.4733 -0.1460 0.027 Uiso 1 1 d R . .
O22 O 0.4481(6) 0.6323(4) -0.2486(3) 0.0246(17) Uani 1 1 d . . .
H221 H 0.4162 0.6662 -0.2301 0.030 Uiso 1 1 d R . .
H222 H 0.3928 0.5946 -0.2729 0.030 Uiso 1 1 d R . .
O23 O 0.5819(6) 0.5051(4) -0.2640(3) 0.0269(18) Uani 1 1 d . . .
H231 H 0.6483 0.5074 -0.2761 0.032 Uiso 1 1 d R . .
H232 H 0.5533 0.4515 -0.2639 0.032 Uiso 1 1 d R . .
O24 O 0.6286(7) 0.7728(4) -0.1816(3) 0.0276(18) Uani 1 1 d . . .
H241 H 0.6151 0.7881 -0.1471 0.033 Uiso 1 1 d R . .
H242 H 0.7022 0.7986 -0.1795 0.033 Uiso 1 1 d R . .
O25 O 0.7063(6) 0.5147(4) -0.1471(3) 0.0233(17) Uani 1 1 d . . .
H251 H 0.7141 0.4702 -0.1684 0.028 Uiso 1 1 d R . .
H252 H 0.7701 0.5381 -0.1217 0.028 Uiso 1 1 d R . .
O26 O 0.7866(6) 0.6885(4) -0.1094(3) 0.0270(18) Uani 1 1 d . . .
H261 H 0.7896 0.7273 -0.0800 0.032 Uiso 1 1 d R . .
H262 H 0.8592 0.6968 -0.1147 0.032 Uiso 1 1 d R . .
O31 O 0.2087(7) 1.0673(5) 0.4721(3) 0.039(2) Uani 1 1 d . . .
H312 H 0.2323 1.1213 0.4869 0.046 Uiso 1 1 d R . .
H311 H 0.1548 1.0477 0.4924 0.046 Uiso 1 1 d R . .
O32 O 0.0282(6) 0.9503(5) 0.3838(3) 0.036(2) Uani 1 1 d . . .
H321 H -0.0109 0.9743 0.4063 0.044 Uiso 1 1 d R . .
H322 H -0.0033 0.8953 0.3782 0.044 Uiso 1 1 d R . .
O33 O 0.3819(6) 0.9311(4) 0.3496(3) 0.0285(18) Uani 1 1 d . . .
H331 H 0.4485 0.9418 0.3758 0.034 Uiso 1 1 d R . .
H332 H 0.4101 0.9412 0.3186 0.034 Uiso 1 1 d R . .
O34 O 0.3124(7) 1.0670(4) 0.2953(3) 0.0271(18) Uani 1 1 d . . .
H341 H 0.3558 1.1197 0.3038 0.033 Uiso 1 1 d R . .
H342 H 0.3575 1.0396 0.2794 0.033 Uiso 1 1 d R . .
O102 O 0.9223(6) 1.0977(4) 0.0738(3) 0.0201(16) Uani 1 1 d . . .
O103 O 0.7784(6) 0.9971(4) 0.0136(3) 0.0225(16) Uiso 1 1 d . . .
O104 O 0.9191(7) 1.0793(5) -0.0224(3) 0.040(2) 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'
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
N34 Yb1 N84 158.7(3) . .
N34 Yb1 O11 79.6(3) . .
N84 Yb1 O11 79.1(2) . .
N34 Yb1 O12 87.4(3) . .
N84 Yb1 O12 86.3(3) . .
O11 Yb1 O12 70.0(2) . .
N34 Yb1 N98 90.6(3) . 1_655
N84 Yb1 N98 83.5(3) . 1_655
O11 Yb1 N98 76.4(3) . 1_655
O12 Yb1 N98 146.1(3) . 1_655
N34 Yb1 N88 86.4(3) . 2_675
N84 Yb1 N88 110.4(3) . 2_675
O11 Yb1 N88 138.2(3) . 2_675
O12 Yb1 N88 70.2(3) . 2_675
N98 Yb1 N88 143.4(3) 1_655 2_675
N34 Yb1 O103 126.3(3) . .
N84 Yb1 O103 72.6(2) . .
O11 Yb1 O103 144.0(2) . .
O12 Yb1 O103 128.5(2) . .
N98 Yb1 O103 78.5(3) 1_655 .
N88 Yb1 O103 74.1(3) 2_675 .
N34 Yb1 O102 74.3(2) . .
N84 Yb1 O102 122.7(2) . .
O11 Yb1 O102 139.0(2) . .
O12 Yb1 O102 138.0(2) . .
N98 Yb1 O102 72.9(3) 1_655 .
N88 Yb1 O102 71.2(3) 2_675 .
O103 Yb1 O102 52.1(2) . .
N34 Yb1 N101 100.0(3) . .
N84 Yb1 N101 98.3(3) . .
O11 Yb1 N101 151.7(3) . .
O12 Yb1 N101 138.3(3) . .
N98 Yb1 N101 75.3(3) 1_655 .
N88 Yb1 N101 69.3(3) 2_675 .
O103 Yb1 N101 26.3(2) . .
O102 Yb1 N101 25.8(2) . .
N34 Yb1 H111 61.5 . .
N84 Yb1 H111 97.2 . .
O11 Yb1 H111 18.3 . .
O12 Yb1 H111 73.8 . .
N98 Yb1 H111 75.6 1_655 .
N88 Yb1 H111 132.3 2_675 .
O103 Yb1 H111 153.2 . .
O102 Yb1 H111 124.4 . .
N101 Yb1 H111 145.1 . .
N34 Yb1 H121 88.7 . .
N84 Yb1 H121 91.5 . .
O11 Yb1 H121 87.9 . .
O12 Yb1 H121 18.0 . .
N98 Yb1 H121 164.1 1_655 .
N88 Yb1 H121 52.4 2_675 .
O103 Yb1 H121 114.4 . .
O102 Yb1 H121 122.0 . .
N101 Yb1 H121 120.4 . .
H111 Yb1 H121 90.2 . .
O22 Yb2 O25 142.4(2) . .
O22 Yb2 O21 79.1(2) . .
O25 Yb2 O21 73.2(2) . .
O22 Yb2 O26 146.2(2) . .
O25 Yb2 O26 71.3(2) . .
O21 Yb2 O26 126.8(2) . .
O22 Yb2 N86 91.7(3) . .
O25 Yb2 N86 104.8(3) . .
O21 Yb2 N86 74.8(2) . .
O26 Yb2 N86 77.3(3) . .
O22 Yb2 O23 74.9(2) . .
O25 Yb2 O23 72.8(2) . .
O21 Yb2 O23 72.5(2) . .
O26 Yb2 O23 129.7(2) . .
N86 Yb2 O23 146.5(2) . .
O22 Yb2 N36 92.7(3) . 2_775
O25 Yb2 N36 95.8(3) . 2_775
O21 Yb2 N36 145.3(2) . 2_775
O26 Yb2 N36 76.8(2) . 2_775
N86 Yb2 N36 139.5(3) . 2_775
O23 Yb2 N36 72.9(2) . 2_775
O22 Yb2 O24 70.9(2) . .
O25 Yb2 O24 146.0(2) . .
O21 Yb2 O24 135.0(2) . .
O26 Yb2 O24 75.2(2) . .
N86 Yb2 O24 73.4(2) . .
O23 Yb2 O24 127.4(2) . .
N36 Yb2 O24 70.2(3) 2_775 .
O22 Yb2 H212 96.6 . .
O25 Yb2 H212 57.2 . .
O21 Yb2 H212 17.6 . .
O26 Yb2 H212 110.8 . .
N86 Yb2 H212 75.0 . .
O23 Yb2 H212 76.2 . .
N36 Yb2 H212 144.0 2_775 .
O24 Yb2 H212 145.4 . .
O22 Yb2 H221 17.6 . .
O25 Yb2 H221 152.4 . .
O21 Yb2 H221 80.3 . .
O26 Yb2 H221 133.3 . .
N86 Yb2 H221 75.1 . .
O23 Yb2 H221 92.1 . .
N36 Yb2 H221 101.7 2_775 .
O24 Yb2 H221 61.2 . .
H212 Yb2 H221 97.4 . .
O22 Yb2 H241 78.0 . .
O25 Yb2 H241 139.2 . .
O21 Yb2 H241 124.2 . .
O26 Yb2 H241 69.3 . .
N86 Yb2 H241 55.9 . .
O23 Yb2 H241 144.3 . .
N36 Yb2 H241 85.9 2_775 .
O24 Yb2 H241 18.0 . .
H212 Yb2 H241 130.1 . .
H221 Yb2 H241 64.1 . .
O22 Yb2 H252 158.8 . .
O25 Yb2 H252 16.5 . .
O21 Yb2 H252 86.2 . .
O26 Yb2 H252 54.8 . .
N86 Yb2 H252 99.0 . .
O23 Yb2 H252 86.3 . .
N36 Yb2 H252 90.9 2_775 .
O24 Yb2 H252 129.6 . .
H212 Yb2 H252 69.0 . .
H221 Yb2 H252 166.3 . .
H241 Yb2 H252 123.2 . .
N94 Yb3 N46 146.4(3) . .
N94 Yb3 N32 97.0(3) . 1_455
N46 Yb3 N32 92.9(3) . 1_455
N94 Yb3 N42 95.8(3) . 2_676
N46 Yb3 N42 94.6(3) . 2_676
N32 Yb3 N42 144.3(3) 1_455 2_676
N94 Yb3 O32 70.9(3) . .
N46 Yb3 O32 142.7(3) . .
N32 Yb3 O32 76.6(3) 1_455 .
N42 Yb3 O32 76.4(3) 2_676 .
N94 Yb3 O31 141.6(3) . .
N46 Yb3 O31 72.0(3) . .
N32 Yb3 O31 74.9(3) 1_455 .
N42 Yb3 O31 74.4(3) 2_676 .
O32 Yb3 O31 70.7(2) . .
N94 Yb3 O33 76.1(3) . .
N46 Yb3 O33 77.0(3) . .
N32 Yb3 O33 143.7(3) 1_455 .
N42 Yb3 O33 71.9(3) 2_676 .
O32 Yb3 O33 130.9(2) . .
O31 Yb3 O33 131.5(3) . .
N94 Yb3 O34 74.2(2) . .
N46 Yb3 O34 78.5(3) . .
N32 Yb3 O34 72.0(3) 1_455 .
N42 Yb3 O34 143.6(3) 2_676 .
O32 Yb3 O34 129.0(3) . .
O31 Yb3 O34 133.9(2) . .
O33 Yb3 O34 71.8(2) . .
C33 Ru1 C35 93.0(4) . .
C33 Ru1 C31 89.1(4) . .
C35 Ru1 C31 92.4(4) . .
C33 Ru1 C37 88.2(4) . .
C35 Ru1 C37 87.5(4) . .
C31 Ru1 C37 177.2(4) . .
C33 Ru1 N1 93.4(3) . .
C35 Ru1 N1 172.7(3) . .
C31 Ru1 N1 91.1(3) . .
C37 Ru1 N1 89.3(3) . .
C33 Ru1 N11 173.3(3) . .
C35 Ru1 N11 93.5(3) . .
C31 Ru1 N11 89.2(3) . .
C37 Ru1 N11 93.5(3) . .
N1 Ru1 N11 80.2(3) . .
C43 Ru2 C45 91.8(4) . .
C43 Ru2 C41 87.6(4) . .
C45 Ru2 C41 89.6(4) . .
C43 Ru2 C47 91.3(4) . .
C45 Ru2 C47 87.1(4) . .
C41 Ru2 C47 176.4(4) . .
C43 Ru2 N4 176.3(4) . .
C45 Ru2 N4 91.7(4) . .
C41 Ru2 N4 91.3(4) . .
C47 Ru2 N4 90.0(4) . .
C43 Ru2 N21 96.5(3) . .
C45 Ru2 N21 171.3(4) . .
C41 Ru2 N21 88.1(4) . .
C47 Ru2 N21 95.4(3) . .
N4 Ru2 N21 80.0(3) . .
C83 Ru3 C85 92.0(4) . .
C83 Ru3 C87 87.7(4) . .
C85 Ru3 C87 90.7(4) . .
C83 Ru3 C81 91.8(4) . .
C85 Ru3 C81 89.7(4) . .
C87 Ru3 C81 179.3(4) . .
C83 Ru3 N74 93.5(3) . .
C85 Ru3 N74 174.5(3) . .
C87 Ru3 N74 89.7(3) . .
C81 Ru3 N74 89.9(3) . .
C83 Ru3 N51 172.2(4) . .
C85 Ru3 N51 94.6(3) . .
C87 Ru3 N51 88.1(3) . .
C81 Ru3 N51 92.4(3) . .
N74 Ru3 N51 79.9(3) . .
C93 Ru4 C95 91.5(4) . .
C93 Ru4 C97 88.0(4) . .
C95 Ru4 C97 87.8(4) . .
C93 Ru4 C91 85.0(4) . .
C95 Ru4 C91 90.7(4) . .
C97 Ru4 C91 172.8(4) . .
C93 Ru4 N71 95.4(4) . .
C95 Ru4 N71 173.1(3) . .
C97 Ru4 N71 92.3(3) . .
C91 Ru4 N71 90.1(3) . .
C93 Ru4 N64 174.6(4) . .
C95 Ru4 N64 93.7(4) . .
C97 Ru4 N64 93.5(3) . .
C91 Ru4 N64 93.6(3) . .
N71 Ru4 N64 79.4(3) . .
N1 C2 C3 122.8(9) . .
N1 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
N4 C3 C2 122.6(9) . .
N4 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
N4 C5 C6 121.7(8) . .
N4 C5 C26 118.5(8) . .
C6 C5 C26 119.9(9) . .
N1 C6 C5 121.1(9) . .
N1 C6 C16 118.6(8) . .
C5 C6 C16 120.2(9) . .
N11 C12 C13 119.7(10) . .
N11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
N14 C13 C12 124.9(10) . .
N14 C13 H13 117.6 . .
C12 C13 H13 117.6 . .
N14 C15 C16 121.7(9) . .
N14 C15 C25 120.4(8) . .
C16 C15 C25 117.9(9) . .
N11 C16 C15 122.5(9) . .
N11 C16 C6 116.3(8) . .
C15 C16 C6 121.2(9) . .
N21 C22 C23 123.0(9) . .
N21 C22 H22 118.5 . .
C23 C22 H22 118.5 . .
N24 C23 C22 122.9(9) . .
N24 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
N24 C25 C26 123.2(9) . .
N24 C25 C15 117.1(9) . .
C26 C25 C15 119.7(9) . .
N21 C26 C25 123.3(9) . .
N21 C26 C5 115.6(9) . .
C25 C26 C5 121.1(9) . .
N32 C31 Ru1 177.8(9) . .
N34 C33 Ru1 177.6(9) . .
N36 C35 Ru1 176.0(9) . .
N38 C37 Ru1 174.2(9) . .
N42 C41 Ru2 177.5(9) . .
N44 C43 Ru2 177.4(10) . .
N46 C45 Ru2 175.6(9) . .
N48 C47 Ru2 172.2(8) . .
N51 C52 C53 120.2(9) . .
N51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
N54 C53 C52 123.6(9) . .
N54 C53 H53 118.2 . .
C52 C53 H53 118.2 . .
N54 C55 C56 121.8(9) . .
N54 C55 C66 118.8(8) . .
C56 C55 C66 119.4(8) . .
N51 C56 C55 122.9(9) . .
N51 C56 C75 115.9(9) . .
C55 C56 C75 121.2(9) . .
N61 C62 C63 123.1(9) . .
N61 C62 H62 118.4 . .
C63 C62 H62 118.4 . .
N64 C63 C62 122.0(9) . .
N64 C63 H63 119.0 . .
C62 C63 H63 119.0 . .
N64 C65 C66 122.8(9) . .
N64 C65 C76 116.9(8) . .
C66 C65 C76 120.3(9) . .
N61 C66 C65 121.2(9) . .
N61 C66 C55 119.4(8) . .
C65 C66 C55 119.3(9) . .
N71 C72 C73 122.2(9) . .
N71 C72 H72 118.9 . .
C73 C72 H72 118.9 . .
N74 C73 C72 122.7(9) . .
N74 C73 H73 118.7 . .
C72 C73 H73 118.7 . .
N74 C75 C76 121.7(8) . .
N74 C75 C56 118.5(8) . .
C76 C75 C56 119.9(9) . .
N71 C76 C75 122.7(9) . .
N71 C76 C65 117.4(8) . .
C75 C76 C65 119.8(8) . .
N82 C81 Ru3 178.0(9) . .
N84 C83 Ru3 175.3(9) . .
N86 C85 Ru3 178.7(9) . .
N88 C87 Ru3 177.8(9) . .
N92 C91 Ru4 172.2(9) . .
N94 C93 Ru4 175.8(10) . .
N96 C95 Ru4 175.0(11) . .
N98 C97 Ru4 174.4(9) . .
C2 N1 C6 115.7(8) . .
C2 N1 Ru1 132.5(6) . .
C6 N1 Ru1 111.8(6) . .
C3 N4 C5 116.1(8) . .
C3 N4 Ru2 131.6(7) . .
C5 N4 Ru2 112.2(6) . .
C12 N11 C16 116.5(8) . .
C12 N11 Ru1 130.3(7) . .
C16 N11 Ru1 113.0(6) . .
C13 N14 C15 114.6(8) . .
C22 N21 C26 114.0(9) . .
C22 N21 Ru2 132.2(7) . .
C26 N21 Ru2 113.7(7) . .
C25 N24 C23 113.6(9) . .
C31 N32 Yb3 168.8(8) . 1_655
C33 N34 Yb1 179.1(8) . .
C35 N36 Yb2 172.1(8) . 2_775
C41 N42 Yb3 157.5(9) . 2_676
C45 N46 Yb3 168.5(9) . .
C52 N51 C56 116.3(8) . .
C52 N51 Ru3 130.3(7) . .
C56 N51 Ru3 113.4(6) . .
C53 N54 C55 115.1(8) . .
C62 N61 C66 114.8(8) . .
C63 N64 C65 115.9(8) . .
C63 N64 Ru4 131.4(6) . .
C65 N64 Ru4 112.7(6) . .
C72 N71 C76 115.3(8) . .
C72 N71 Ru4 131.2(6) . .
C76 N71 Ru4 113.4(6) . .
C73 N74 C75 115.4(8) . .
C73 N74 Ru3 132.3(7) . .
C75 N74 Ru3 112.2(6) . .
C83 N84 Yb1 168.2(8) . .
C85 N86 Yb2 172.3(8) . .
C87 N88 Yb1 173.5(8) . 2_675
C93 N94 Yb3 173.4(8) . .
C97 N98 Yb1 143.9(8) . 1_455
O104 N101 O102 123.1(9) . .
O104 N101 O103 121.5(8) . .
O102 N101 O103 115.5(8) . .
O104 N101 Yb1 173.9(8) . .
O102 N101 Yb1 59.8(5) . .
O103 N101 Yb1 55.8(4) . .
Yb1 O11 H112 112.6 . .
Yb1 O11 H111 103.1 . .
H112 O11 H111 104.0 . .
Yb1 O12 H122 133.7 . .
Yb1 O12 H121 105.1 . .
H122 O12 H121 103.1 . .
Yb2 O21 H211 122.0 . .
Yb2 O21 H212 107.3 . .
H211 O21 H212 107.4 . .
Yb2 O22 H221 106.3 . .
Yb2 O22 H222 130.3 . .
H221 O22 H222 108.3 . .
Yb2 O23 H231 110.8 . .
Yb2 O23 H232 123.9 . .
H231 O23 H232 104.3 . .
Yb2 O24 H241 99.8 . .
Yb2 O24 H242 109.2 . .
H241 O24 H242 105.1 . .
Yb2 O25 H251 126.3 . .
Yb2 O25 H252 111.2 . .
H251 O25 H252 110.4 . .
Yb2 O26 H261 124.3 . .
Yb2 O26 H262 125.9 . .
H261 O26 H262 105.6 . .
Yb3 O31 H312 124.4 . .
Yb3 O31 H311 129.6 . .
H312 O31 H311 102.5 . .
Yb3 O32 H321 127.0 . .
Yb3 O32 H322 120.2 . .
H321 O32 H322 106.8 . .
Yb3 O33 H331 115.2 . .
Yb3 O33 H332 118.7 . .
H331 O33 H332 99.9 . .
Yb3 O34 H341 116.9 . .
Yb3 O34 H342 114.8 . .
H341 O34 H342 102.9 . .
N101 O102 Yb1 94.3(5) . .
N101 O103 Yb1 97.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 N34 2.311(8) .
Yb1 N84 2.328(8) .
Yb1 O11 2.330(7) .
Yb1 O12 2.330(7) .
Yb1 N98 2.345(9) 1_655
Yb1 N88 2.365(9) 2_675
Yb1 O103 2.397(6) .
Yb1 O102 2.489(6) .
Yb1 N101 2.871(8) .
Yb1 H111 2.6595 .
Yb1 H121 2.6856 .
Yb2 O22 2.285(7) .
Yb2 O25 2.291(7) .
Yb2 O21 2.294(6) .
Yb2 O26 2.304(6) .
Yb2 N86 2.350(8) .
Yb2 O23 2.364(6) .
Yb2 N36 2.371(8) 2_775
Yb2 O24 2.437(6) .
Yb2 H212 2.6712 .
Yb2 H221 2.6422 .
Yb2 H241 2.7147 .
Yb2 H252 2.7014 .
Yb3 N94 2.313(8) .
Yb3 N46 2.322(8) .
Yb3 N32 2.334(9) 1_455
Yb3 N42 2.364(9) 2_676
Yb3 O32 2.385(7) .
Yb3 O31 2.387(7) .
Yb3 O33 2.389(7) .
Yb3 O34 2.414(7) .
Ru1 C33 1.968(10) .
Ru1 C35 2.017(10) .
Ru1 C31 2.046(11) .
Ru1 C37 2.062(10) .
Ru1 N1 2.086(8) .
Ru1 N11 2.116(7) .
Ru2 C43 1.995(10) .
Ru2 C45 1.998(11) .
Ru2 C41 2.026(11) .
Ru2 C47 2.050(11) .
Ru2 N4 2.098(8) .
Ru2 N21 2.104(8) .
Ru3 C83 1.975(9) .
Ru3 C85 1.987(10) .
Ru3 C87 2.031(10) .
Ru3 C81 2.041(10) .
Ru3 N74 2.096(8) .
Ru3 N51 2.108(7) .
Ru4 C93 1.951(10) .
Ru4 C95 2.025(11) .
Ru4 C97 2.052(12) .
Ru4 C91 2.083(12) .
Ru4 N71 2.095(8) .
Ru4 N64 2.126(8) .
C2 N1 1.326(11) .
C2 C3 1.390(13) .
C2 H2 0.9300 .
C3 N4 1.318(12) .
C3 H3 0.9300 .
C5 N4 1.372(12) .
C5 C6 1.383(13) .
C5 C26 1.455(13) .
C6 N1 1.382(11) .
C6 C16 1.443(13) .
C12 N11 1.346(12) .
C12 C13 1.410(13) .
C12 H12 0.9300 .
C13 N14 1.342(13) .
C13 H13 0.9300 .
C15 N14 1.350(12) .
C15 C16 1.407(13) .
C15 C25 1.493(13) .
C16 N11 1.356(12) .
C22 N21 1.335(11) .
C22 C23 1.401(14) .
C22 H22 0.9300 .
C23 N24 1.363(13) .
C23 H23 0.9300 .
C25 N24 1.356(12) .
C25 C26 1.376(13) .
C26 N21 1.368(12) .
C31 N32 1.150(13) .
C33 N34 1.168(12) .
C35 N36 1.115(12) .
C37 N38 1.147(13) .
C41 N42 1.163(13) .
C43 N44 1.173(13) .
C45 N46 1.133(12) .
C47 N48 1.168(13) .
C52 N51 1.330(11) .
C52 C53 1.420(13) .
C52 H52 0.9300 .
C53 N54 1.337(12) .
C53 H53 0.9300 .
C55 N54 1.359(11) .
C55 C56 1.371(13) .
C55 C66 1.475(13) .
C56 N51 1.367(12) .
C56 C75 1.448(12) .
C62 N61 1.351(12) .
C62 C63 1.388(13) .
C62 H62 0.9300 .
C63 N64 1.327(12) .
C63 H63 0.9300 .
C65 N64 1.356(12) .
C65 C66 1.386(13) .
C65 C76 1.458(13) .
C66 N61 1.368(12) .
C72 N71 1.348(12) .
C72 C73 1.394(14) .
C72 H72 0.9300 .
C73 N74 1.333(11) .
C73 H73 0.9300 .
C75 N74 1.373(11) .
C75 C76 1.382(13) .
C76 N71 1.355(11) .
C81 N82 1.170(12) .
C83 N84 1.147(11) .
C85 N86 1.161(12) .
C87 N88 1.156(12) .
C91 N92 1.152(13) .
C93 N94 1.175(12) .
C95 N96 1.165(13) .
C97 N98 1.145(13) .
N32 Yb3 2.334(9) 1_655
N36 Yb2 2.371(8) 2_775
N42 Yb3 2.364(9) 2_676
N88 Yb1 2.365(9) 2_675
N98 Yb1 2.345(9) 1_455
N101 O104 1.222(10) .
N101 O102 1.255(10) .
N101 O103 1.285(10) .
O11 H112 0.8498 .
O11 H111 0.8573 .
O12 H122 0.8458 .
O12 H121 0.8584 .
O21 H211 0.8499 .
O21 H212 0.8467 .
O22 H221 0.8324 .
O22 H222 0.8290 .
O23 H231 0.8517 .
O23 H232 0.8415 .
O24 H241 0.8494 .
O24 H242 0.8403 .
O25 H251 0.8395 .
O25 H252 0.8251 .
O26 H261 0.8446 .
O26 H262 0.8482 .
O31 H312 0.8451 .
O31 H311 0.8652 .
O32 H321 0.8502 .
O32 H322 0.8499 .
O33 H331 0.8501 .
O33 H332 0.8499 .
O34 H341 0.8499 .
O34 H342 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C2 C3 N4 1.3(16) . .
N4 C5 C6 N1 -2.3(15) . .
C26 C5 C6 N1 177.1(9) . .
N4 C5 C6 C16 -178.6(9) . .
C26 C5 C6 C16 0.8(15) . .
N11 C12 C13 N14 -3.0(16) . .
N14 C15 C16 N11 -0.3(16) . .
C25 C15 C16 N11 -179.9(9) . .
N14 C15 C16 C6 179.9(9) . .
C25 C15 C16 C6 0.4(15) . .
N1 C6 C16 N11 3.9(14) . .
C5 C6 C16 N11 -179.7(9) . .
N1 C6 C16 C15 -176.3(9) . .
C5 C6 C16 C15 0.1(15) . .
N21 C22 C23 N24 3.7(16) . .
N14 C15 C25 N24 -1.9(14) . .
C16 C15 C25 N24 177.6(9) . .
N14 C15 C25 C26 178.7(9) . .
C16 C15 C25 C26 -1.8(14) . .
N24 C25 C26 N21 1.0(16) . .
C15 C25 C26 N21 -179.6(9) . .
N24 C25 C26 C5 -176.7(9) . .
C15 C25 C26 C5 2.7(15) . .
N4 C5 C26 N21 -0.7(14) . .
C6 C5 C26 N21 179.9(9) . .
N4 C5 C26 C25 177.2(9) . .
C6 C5 C26 C25 -2.2(16) . .
C33 Ru1 C31 N32 -8(25) . .
C35 Ru1 C31 N32 -101(25) . .
C37 Ru1 C31 N32 -13(30) . .
N1 Ru1 C31 N32 86(25) . .
N11 Ru1 C31 N32 166(25) . .
C35 Ru1 C33 N34 -166(22) . .
C31 Ru1 C33 N34 101(22) . .
C37 Ru1 C33 N34 -79(22) . .
N1 Ru1 C33 N34 10(22) . .
N11 Ru1 C33 N34 26(24) . .
C33 Ru1 C35 N36 130(13) . .
C31 Ru1 C35 N36 -141(13) . .
C37 Ru1 C35 N36 42(13) . .
N1 Ru1 C35 N36 -22(15) . .
N11 Ru1 C35 N36 -52(13) . .
C33 Ru1 C37 N38 0(9) . .
C35 Ru1 C37 N38 93(9) . .
C31 Ru1 C37 N38 6(15) . .
N1 Ru1 C37 N38 -93(9) . .
N11 Ru1 C37 N38 -173(9) . .
C43 Ru2 C41 N42 67(22) . .
C45 Ru2 C41 N42 -24(22) . .
C47 Ru2 C41 N42 -5(26) . .
N4 Ru2 C41 N42 -116(22) . .
N21 Ru2 C41 N42 164(22) . .
C45 Ru2 C43 N44 123(21) . .
C41 Ru2 C43 N44 33(21) . .
C47 Ru2 C43 N44 -150(21) . .
N4 Ru2 C43 N44 -39(24) . .
N21 Ru2 C43 N44 -55(21) . .
C43 Ru2 C45 N46 171(14) . .
C41 Ru2 C45 N46 -101(14) . .
C47 Ru2 C45 N46 80(14) . .
N4 Ru2 C45 N46 -10(14) . .
N21 Ru2 C45 N46 -27(15) . .
C43 Ru2 C47 N48 -117(7) . .
C45 Ru2 C47 N48 -26(7) . .
C41 Ru2 C47 N48 -45(11) . .
N4 Ru2 C47 N48 66(7) . .
N21 Ru2 C47 N48 146(7) . .
N51 C52 C53 N54 -2.2(16) . .
N54 C55 C56 N51 1.2(15) . .
C66 C55 C56 N51 -178.4(8) . .
N54 C55 C56 C75 -179.5(8) . .
C66 C55 C56 C75 0.8(14) . .
N61 C62 C63 N64 3.6(16) . .
N64 C65 C66 N61 3.8(15) . .
C76 C65 C66 N61 -175.7(8) . .
N64 C65 C66 C55 -179.1(9) . .
C76 C65 C66 C55 1.4(14) . .
N54 C55 C66 N61 -4.8(13) . .
C56 C55 C66 N61 174.8(9) . .
N54 C55 C66 C65 178.0(9) . .
C56 C55 C66 C65 -2.3(14) . .
N71 C72 C73 N74 -2.8(16) . .
N51 C56 C75 N74 0.0(13) . .
C55 C56 C75 N74 -179.4(8) . .
N51 C56 C75 C76 -179.1(8) . .
C55 C56 C75 C76 1.6(14) . .
N74 C75 C76 N71 0.4(15) . .
C56 C75 C76 N71 179.5(9) . .
N74 C75 C76 C65 178.5(8) . .
C56 C75 C76 C65 -2.5(14) . .
N64 C65 C76 N71 -0.4(13) . .
C66 C65 C76 N71 179.1(9) . .
N64 C65 C76 C75 -178.6(9) . .
C66 C65 C76 C75 1.0(14) . .
C83 Ru3 C81 N82 53(25) . .
C85 Ru3 C81 N82 144(25) . .
C87 Ru3 C81 N82 9(51) . .
N74 Ru3 C81 N82 -41(25) . .
N51 Ru3 C81 N82 -121(25) . .
C85 Ru3 C83 N84 134(10) . .
C87 Ru3 C83 N84 43(10) . .
C81 Ru3 C83 N84 -136(10) . .
N74 Ru3 C83 N84 -46(10) . .
N51 Ru3 C83 N84 -14(12) . .
C83 Ru3 C85 N86 50(40) . .
C87 Ru3 C85 N86 138(40) . .
C81 Ru3 C85 N86 -41(40) . .
N74 Ru3 C85 N86 -128(39) . .
N51 Ru3 C85 N86 -134(40) . .
C83 Ru3 C87 N88 -80(23) . .
C85 Ru3 C87 N88 -172(23) . .
C81 Ru3 C87 N88 -36(47) . .
N74 Ru3 C87 N88 13(23) . .
N51 Ru3 C87 N88 93(23) . .
C93 Ru4 C91 N92 -44(7) . .
C95 Ru4 C91 N92 -136(7) . .
C97 Ru4 C91 N92 -58(8) . .
N71 Ru4 C91 N92 51(7) . .
N64 Ru4 C91 N92 130(7) . .
C95 Ru4 C93 N94 169(13) . .
C97 Ru4 C93 N94 -103(13) . .
C91 Ru4 C93 N94 79(13) . .
N71 Ru4 C93 N94 -11(13) . .
N64 Ru4 C93 N94 4(16) . .
C93 Ru4 C95 N96 116(11) . .
C97 Ru4 C95 N96 28(11) . .
C91 Ru4 C95 N96 -159(11) . .
N71 Ru4 C95 N96 -63(12) . .
N64 Ru4 C95 N96 -65(11) . .
C93 Ru4 C97 N98 -47(9) . .
C95 Ru4 C97 N98 44(9) . .
C91 Ru4 C97 N98 -34(11) . .
N71 Ru4 C97 N98 -143(9) . .
N64 Ru4 C97 N98 138(9) . .
C3 C2 N1 C6 -1.5(14) . .
C3 C2 N1 Ru1 -179.5(7) . .
C5 C6 N1 C2 2.0(14) . .
C16 C6 N1 C2 178.3(9) . .
C5 C6 N1 Ru1 -179.6(8) . .
C16 C6 N1 Ru1 -3.2(11) . .
C33 Ru1 N1 C2 -2.3(9) . .
C35 Ru1 N1 C2 150(3) . .
C31 Ru1 N1 C2 -91.5(9) . .
C37 Ru1 N1 C2 85.8(9) . .
N11 Ru1 N1 C2 179.5(9) . .
C33 Ru1 N1 C6 179.6(7) . .
C35 Ru1 N1 C6 -28(3) . .
C31 Ru1 N1 C6 90.5(7) . .
C37 Ru1 N1 C6 -92.3(7) . .
N11 Ru1 N1 C6 1.4(6) . .
C2 C3 N4 C5 -1.5(15) . .
C2 C3 N4 Ru2 -178.7(7) . .
C6 C5 N4 C3 2.0(14) . .
C26 C5 N4 C3 -177.5(9) . .
C6 C5 N4 Ru2 179.7(8) . .
C26 C5 N4 Ru2 0.3(11) . .
C43 Ru2 N4 C3 162(5) . .
C45 Ru2 N4 C3 0.0(10) . .
C41 Ru2 N4 C3 89.5(10) . .
C47 Ru2 N4 C3 -87.1(9) . .
N21 Ru2 N4 C3 177.4(10) . .
C43 Ru2 N4 C5 -15(6) . .
C45 Ru2 N4 C5 -177.3(7) . .
C41 Ru2 N4 C5 -87.7(7) . .
C47 Ru2 N4 C5 95.6(7) . .
N21 Ru2 N4 C5 0.1(6) . .
C13 C12 N11 C16 0.0(14) . .
C13 C12 N11 Ru1 -175.5(7) . .
C15 C16 N11 C12 1.5(15) . .
C6 C16 N11 C12 -178.7(9) . .
C15 C16 N11 Ru1 177.8(8) . .
C6 C16 N11 Ru1 -2.4(11) . .
C33 Ru1 N11 C12 160(3) . .
C35 Ru1 N11 C12 -7.4(9) . .
C31 Ru1 N11 C12 84.9(9) . .
C37 Ru1 N11 C12 -95.1(9) . .
N1 Ru1 N11 C12 176.2(9) . .
C33 Ru1 N11 C16 -16(3) . .
C35 Ru1 N11 C16 176.9(7) . .
C31 Ru1 N11 C16 -90.7(7) . .
C37 Ru1 N11 C16 89.2(7) . .
N1 Ru1 N11 C16 0.5(7) . .
C12 C13 N14 C15 4.1(15) . .
C16 C15 N14 C13 -2.4(14) . .
C25 C15 N14 C13 177.2(9) . .
C23 C22 N21 C26 -2.1(14) . .
C23 C22 N21 Ru2 174.2(7) . .
C25 C26 N21 C22 -0.1(15) . .
C5 C26 N21 C22 177.7(8) . .
C25 C26 N21 Ru2 -177.1(8) . .
C5 C26 N21 Ru2 0.7(11) . .
C43 Ru2 N21 C22 2.3(9) . .
C45 Ru2 N21 C22 -159(2) . .
C41 Ru2 N21 C22 -85.0(9) . .
C47 Ru2 N21 C22 94.3(9) . .
N4 Ru2 N21 C22 -176.7(9) . .
C43 Ru2 N21 C26 178.6(7) . .
C45 Ru2 N21 C26 17(3) . .
C41 Ru2 N21 C26 91.2(7) . .
C47 Ru2 N21 C26 -89.4(7) . .
N4 Ru2 N21 C26 -0.4(7) . .
C26 C25 N24 C23 0.4(14) . .
C15 C25 N24 C23 -179.0(9) . .
C22 C23 N24 C25 -2.6(14) . .
Ru1 C31 N32 Yb3 60(27) . 1_655
Ru1 C33 N34 Yb1 -9(75) . .
N84 Yb1 N34 C33 -49(56) . .
O11 Yb1 N34 C33 -47(56) . .
O12 Yb1 N34 C33 23(56) . .
N98 Yb1 N34 C33 -123(56) 1_655 .
N88 Yb1 N34 C33 94(56) 2_675 .
O103 Yb1 N34 C33 161(56) . .
O102 Yb1 N34 C33 165(100) . .
N101 Yb1 N34 C33 162(56) . .
Ru1 C35 N36 Yb2 -85(14) . 2_775
Ru2 C41 N42 Yb3 -48(23) . 2_676
Ru2 C45 N46 Yb3 -135(11) . .
N94 Yb3 N46 C45 151(4) . .
N32 Yb3 N46 C45 44(4) 1_455 .
N42 Yb3 N46 C45 -101(4) 2_676 .
O32 Yb3 N46 C45 -28(5) . .
O31 Yb3 N46 C45 -29(4) . .
O33 Yb3 N46 C45 -171(4) . .
O34 Yb3 N46 C45 115(4) . .
C53 C52 N51 C56 0.4(14) . .
C53 C52 N51 Ru3 -176.5(7) . .
C55 C56 N51 C52 0.0(14) . .
C75 C56 N51 C52 -179.3(8) . .
C55 C56 N51 Ru3 177.4(7) . .
C75 C56 N51 Ru3 -1.9(10) . .
C83 Ru3 N51 C52 147(2) . .
C85 Ru3 N51 C52 -1.4(9) . .
C87 Ru3 N51 C52 89.2(9) . .
C81 Ru3 N51 C52 -91.3(9) . .
N74 Ru3 N51 C52 179.2(9) . .
C83 Ru3 N51 C56 -30(3) . .
C85 Ru3 N51 C56 -178.3(7) . .
C87 Ru3 N51 C56 -87.7(7) . .
C81 Ru3 N51 C56 91.7(7) . .
N74 Ru3 N51 C56 2.3(6) . .
C52 C53 N54 C55 3.2(14) . .
C56 C55 N54 C53 -2.7(13) . .
C66 C55 N54 C53 177.0(8) . .
C63 C62 N61 C66 -2.4(14) . .
C65 C66 N61 C62 -1.2(14) . .
C55 C66 N61 C62 -178.3(9) . .
C62 C63 N64 C65 -0.9(14) . .
C62 C63 N64 Ru4 178.4(7) . .
C66 C65 N64 C63 -2.7(14) . .
C76 C65 N64 C63 176.9(8) . .
C66 C65 N64 Ru4 177.9(7) . .
C76 C65 N64 Ru4 -2.6(11) . .
C93 Ru4 N64 C63 169(4) . .
C95 Ru4 N64 C63 3.6(9) . .
C97 Ru4 N64 C63 -84.4(9) . .
C91 Ru4 N64 C63 94.5(9) . .
N71 Ru4 N64 C63 -176.1(9) . .
C93 Ru4 N64 C65 -11(4) . .
C95 Ru4 N64 C65 -177.1(7) . .
C97 Ru4 N64 C65 94.9(7) . .
C91 Ru4 N64 C65 -86.1(7) . .
N71 Ru4 N64 C65 3.3(6) . .
C73 C72 N71 C76 2.4(14) . .
C73 C72 N71 Ru4 179.2(7) . .
C75 C76 N71 C72 -1.3(14) . .
C65 C76 N71 C72 -179.4(8) . .
C75 C76 N71 Ru4 -178.6(7) . .
C65 C76 N71 Ru4 3.3(11) . .
C93 Ru4 N71 C72 -1.7(9) . .
C95 Ru4 N71 C72 177(3) . .
C97 Ru4 N71 C72 86.5(9) . .
C91 Ru4 N71 C72 -86.7(9) . .
N64 Ru4 N71 C72 179.7(9) . .
C93 Ru4 N71 C76 175.1(7) . .
C95 Ru4 N71 C76 -6(4) . .
C97 Ru4 N71 C76 -96.7(7) . .
C91 Ru4 N71 C76 90.2(7) . .
N64 Ru4 N71 C76 -3.5(6) . .
C72 C73 N74 C75 1.8(14) . .
C72 C73 N74 Ru3 179.7(7) . .
C76 C75 N74 C73 -0.7(13) . .
C56 C75 N74 C73 -179.7(8) . .
C76 C75 N74 Ru3 -179.0(7) . .
C56 C75 N74 Ru3 2.0(10) . .
C83 Ru3 N74 C73 -4.4(9) . .
C85 Ru3 N74 C73 174(3) . .
C87 Ru3 N74 C73 -92.1(9) . .
C81 Ru3 N74 C73 87.4(9) . .
N51 Ru3 N74 C73 179.8(9) . .
C83 Ru3 N74 C75 173.6(7) . .
C85 Ru3 N74 C75 -8(4) . .
C87 Ru3 N74 C75 85.9(7) . .
C81 Ru3 N74 C75 -94.7(7) . .
N51 Ru3 N74 C75 -2.2(6) . .
Ru3 C83 N84 Yb1 -1(14) . .
N34 Yb1 N84 C83 102(4) . .
O11 Yb1 N84 C83 99(4) . .
O12 Yb1 N84 C83 29(4) . .
N98 Yb1 N84 C83 177(4) 1_655 .
N88 Yb1 N84 C83 -38(4) 2_675 .
O103 Yb1 N84 C83 -103(4) . .
O102 Yb1 N84 C83 -118(4) . .
N101 Yb1 N84 C83 -109(4) . .
Ru3 C85 N86 Yb2 154(35) . .
O22 Yb2 N86 C85 30(6) . .
O25 Yb2 N86 C85 -116(6) . .
O21 Yb2 N86 C85 -49(6) . .
O26 Yb2 N86 C85 177(6) . .
O23 Yb2 N86 C85 -35(6) . .
N36 Yb2 N86 C85 126(6) 2_775 .
O24 Yb2 N86 C85 99(6) . .
Ru3 C87 N88 Yb1 34(29) . 2_675
Ru4 C93 N94 Yb3 -166(7) . .
N46 Yb3 N94 C93 -179(100) . .
N32 Yb3 N94 C93 -73(7) 1_455 .
N42 Yb3 N94 C93 73(7) 2_676 .
O32 Yb3 N94 C93 0(7) . .
O31 Yb3 N94 C93 1(8) . .
O33 Yb3 N94 C93 143(7) . .
O34 Yb3 N94 C93 -142(7) . .
Ru4 C97 N98 Yb1 -48(10) . 1_455
N34 Yb1 N101 O104 -113(7) . .
N84 Yb1 N101 O104 78(7) . .
O11 Yb1 N101 O104 161(6) . .
O12 Yb1 N101 O104 -16(7) . .
N98 Yb1 N101 O104 159(7) 1_655 .
N88 Yb1 N101 O104 -31(7) 2_675 .
O103 Yb1 N101 O104 65(6) . .
O102 Yb1 N101 O104 -120(7) . .
N34 Yb1 N101 O102 7.0(6) . .
N84 Yb1 N101 O102 -161.9(6) . .
O11 Yb1 N101 O102 -79.4(7) . .
O12 Yb1 N101 O102 104.3(6) . .
N98 Yb1 N101 O102 -81.0(6) 1_655 .
N88 Yb1 N101 O102 89.3(6) 2_675 .
O103 Yb1 N101 O102 -174.7(9) . .
N34 Yb1 N101 O103 -178.2(5) . .
N84 Yb1 N101 O103 12.8(6) . .
O11 Yb1 N101 O103 95.3(7) . .
O12 Yb1 N101 O103 -80.9(6) . .
N98 Yb1 N101 O103 93.8(6) 1_655 .
N88 Yb1 N101 O103 -95.9(6) 2_675 .
O102 Yb1 N101 O103 174.7(9) . .
O104 N101 O102 Yb1 173.7(9) . .
O103 N101 O102 Yb1 -4.8(8) . .
N34 Yb1 O102 N101 -172.8(6) . .
N84 Yb1 O102 N101 21.4(7) . .
O11 Yb1 O102 N101 134.7(5) . .
O12 Yb1 O102 N101 -105.3(6) . .
N98 Yb1 O102 N101 91.6(6) 1_655 .
N88 Yb1 O102 N101 -81.2(6) 2_675 .
O103 Yb1 O102 N101 2.9(5) . .
O104 N101 O103 Yb1 -173.5(9) . .
O102 N101 O103 Yb1 5.0(9) . .
N34 Yb1 O103 N101 2.2(7) . .
N84 Yb1 O103 N101 -166.7(6) . .
O11 Yb1 O103 N101 -126.6(6) . .
O12 Yb1 O103 N101 122.9(5) . .
N98 Yb1 O103 N101 -80.0(6) 1_655 .
N88 Yb1 O103 N101 75.4(6) 2_675 .
O102 Yb1 O103 N101 -2.9(5) . .
