#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005441.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_7005441
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            'C56.5 H52 Er K N16 O9.5 Ru2'
_chemical_formula_weight         1515.64
_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                 102.077(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.218(19)
_cell_length_b                   27.76(4)
_cell_length_c                   17.21(2)
_cell_measurement_temperature    100(2)
_cell_volume                     6642(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            104774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_correction_T_min  0.5286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.974
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         11691
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0531
_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)+(0.0960P)²+64.0891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                9686
_reflns_number_total             11691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702235b.txt
_cod_data_source_block           imw551m
_cod_original_cell_volume        6643(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C56.50 H52 Er K N16 O9.50 Ru2'
_cod_database_code               7005441
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
Er1 Er -0.26793(2) 0.519990(11) 0.854985(18) 0.02447(12) Uani 1 1 d . . .
Ru1 Ru 0.06529(4) 0.62124(2) 0.96205(4) 0.02658(16) Uani 1 1 d . . .
Ru2 Ru -0.42861(5) 0.36788(2) 0.67877(4) 0.03864(18) Uani 1 1 d . . .
N1 N 0.1753(4) 0.6726(2) 1.0002(4) 0.0321(14) Uani 1 1 d . . .
N2 N 0.0062(4) 0.6834(2) 0.9004(5) 0.0405(17) Uani 1 1 d . . .
N3 N 0.1328(6) 0.5944(4) 0.8029(5) 0.073(3) Uani 1 1 d . . .
N4 N -0.1236(4) 0.5621(2) 0.9060(4) 0.0341(14) Uani 1 1 d . . .
N5 N -0.0188(6) 0.6429(3) 1.1160(5) 0.061(2) Uani 1 1 d . . .
N7 N -0.4833(6) 0.3109(3) 0.6010(5) 0.055(2) Uani 1 1 d . . .
N8 N -0.3190(6) 0.3158(2) 0.7103(4) 0.0429(17) Uani 1 1 d . . .
N9 N -0.5379(6) 0.3169(3) 0.8005(5) 0.0497(19) Uani 1 1 d . . .
N10 N -0.3332(4) 0.4462(2) 0.8004(4) 0.0276(13) Uani 1 1 d . . .
N11 N -0.3169(7) 0.4099(3) 0.5509(5) 0.055(2) Uani 1 1 d . . .
N12 N -0.6051(8) 0.4369(5) 0.6200(6) 0.099(4) Uani 1 1 d . . .
N13 N -0.3083(5) 0.5463(2) 0.9826(4) 0.0311(14) Uani 1 1 d . . .
N14 N -0.4455(4) 0.5260(2) 0.8540(4) 0.0285(13) Uani 1 1 d . . .
N15 N -0.3070(4) 0.6092(2) 0.8379(4) 0.0303(14) Uani 1 1 d . . .
N16 N -0.3403(4) 0.5461(2) 0.7163(4) 0.0300(13) Uani 1 1 d . . .
C1 C 0.2579(5) 0.6662(3) 1.0533(5) 0.0381(18) Uani 1 1 d . . .
H1 H 0.2736 0.6351 1.0751 0.046 Uiso 1 1 calc R . .
C2 C 0.3220(6) 0.7046(3) 1.0772(5) 0.045(2) Uani 1 1 d . . .
H2 H 0.3802 0.6993 1.1149 0.054 Uiso 1 1 calc R . .
C3 C 0.3009(7) 0.7492(4) 1.0467(6) 0.053(2) Uani 1 1 d . . .
H3 H 0.3443 0.7750 1.0630 0.063 Uiso 1 1 calc R . .
C4 C 0.2153(7) 0.7573(3) 0.9912(6) 0.051(2) Uani 1 1 d . . .
C5 C 0.1873(9) 0.8023(4) 0.9541(8) 0.067(3) Uani 1 1 d . . .
H5 H 0.2280 0.8295 0.9677 0.080 Uiso 1 1 calc R . .
C6 C 0.1047(9) 0.8072(4) 0.9003(8) 0.071(3) Uani 1 1 d . . .
H6 H 0.0890 0.8377 0.8761 0.085 Uiso 1 1 calc R . .
C7 C 0.0389(7) 0.7675(3) 0.8780(8) 0.063(3) Uani 1 1 d . . .
C8 C -0.0475(7) 0.7698(4) 0.8216(8) 0.074(4) Uani 1 1 d . . .
H8 H -0.0662 0.7989 0.7937 0.089 Uiso 1 1 calc R . .
C9 C -0.1039(7) 0.7308(4) 0.8069(8) 0.071(3) Uani 1 1 d . . .
H9 H -0.1630 0.7324 0.7691 0.085 Uiso 1 1 calc R . .
C10 C -0.0755(6) 0.6872(4) 0.8475(6) 0.055(3) Uani 1 1 d . . .
H10 H -0.1163 0.6599 0.8365 0.066 Uiso 1 1 calc R . .
C11 C 0.0646(6) 0.7227(3) 0.9154(6) 0.045(2) Uani 1 1 d . . .
C12 C 0.1543(6) 0.7170(3) 0.9704(5) 0.0389(19) Uani 1 1 d . . .
C13 C 0.1115(6) 0.6040(3) 0.8617(5) 0.0409(19) Uani 1 1 d . . .
C14 C -0.0513(5) 0.5822(3) 0.9265(4) 0.0275(15) Uani 1 1 d . . .
C15 C 0.0120(6) 0.6369(3) 1.0592(5) 0.0361(18) Uani 1 1 d . . .
C17 C -0.5625(9) 0.3095(5) 0.5443(7) 0.075(4) Uani 1 1 d . . .
H17 H -0.6025 0.3372 0.5349 0.090 Uiso 1 1 calc R . .
C18 C -0.5887(12) 0.2682(6) 0.4980(7) 0.095(6) Uani 1 1 d . . .
H18 H -0.6440 0.2689 0.4560 0.114 Uiso 1 1 calc R . .
C19 C -0.5370(12) 0.2279(6) 0.5124(8) 0.091(5) Uani 1 1 d . . .
H19 H -0.5557 0.1998 0.4816 0.110 Uiso 1 1 calc R . .
C20 C -0.4561(10) 0.2278(4) 0.5724(8) 0.074(4) Uani 1 1 d . . .
C21 C -0.3993(13) 0.1874(5) 0.5916(10) 0.094(6) Uani 1 1 d . . .
H21 H -0.4191 0.1581 0.5645 0.113 Uiso 1 1 calc R . .
C22 C -0.3171(13) 0.1877(4) 0.6471(10) 0.091(5) Uani 1 1 d . . .
H22 H -0.2806 0.1589 0.6584 0.109 Uiso 1 1 calc R . .
C23 C -0.2830(10) 0.2325(4) 0.6906(8) 0.071(4) Uani 1 1 d . . .
C24 C -0.1973(10) 0.2377(4) 0.7438(9) 0.077(4) Uani 1 1 d . . .
H24 H -0.1556 0.2108 0.7571 0.093 Uiso 1 1 calc R . .
C25 C -0.1719(9) 0.2820(4) 0.7780(8) 0.069(3) Uani 1 1 d . . .
H25 H -0.1118 0.2862 0.8137 0.083 Uiso 1 1 calc R . .
C26 C -0.2354(7) 0.3204(3) 0.7595(6) 0.048(2) Uani 1 1 d . . .
H26 H -0.2178 0.3509 0.7832 0.058 Uiso 1 1 calc R . .
C27 C -0.3425(8) 0.2727(3) 0.6734(6) 0.054(3) Uani 1 1 d . . .
C28 C -0.4300(8) 0.2706(4) 0.6142(6) 0.059(3) Uani 1 1 d . . .
C29 C -0.4997(6) 0.3371(3) 0.7574(5) 0.041(2) Uani 1 1 d . . .
C30 C -0.3685(5) 0.4163(3) 0.7568(4) 0.0269(15) Uani 1 1 d . . .
C31 C -0.5393(8) 0.4122(4) 0.6428(6) 0.063(3) Uani 1 1 d . . .
C32 C -0.3582(7) 0.3954(3) 0.5976(5) 0.044(2) Uani 1 1 d . . .
C33 C -0.2412(6) 0.5562(3) 1.0462(5) 0.0391(19) Uani 1 1 d . . .
H33 H -0.1762 0.5491 1.0448 0.047 Uiso 1 1 calc R . .
C34 C -0.2608(7) 0.5764(3) 1.1151(5) 0.047(2) Uani 1 1 d . . .
H34 H -0.2101 0.5836 1.1590 0.057 Uiso 1 1 calc R . .
C35 C -0.3540(8) 0.5857(3) 1.1185(5) 0.048(2) Uani 1 1 d . . .
H35 H -0.3686 0.5995 1.1650 0.057 Uiso 1 1 calc R . .
C36 C -0.4283(6) 0.5749(3) 1.0535(5) 0.0385(19) Uani 1 1 d . . .
C37 C -0.5279(7) 0.5809(3) 1.0544(6) 0.044(2) Uani 1 1 d . . .
H37 H -0.5457 0.5937 1.1005 0.053 Uiso 1 1 calc R . .
C38 C -0.5967(7) 0.5689(3) 0.9914(6) 0.046(2) Uani 1 1 d . . .
H38 H -0.6625 0.5723 0.9941 0.055 Uiso 1 1 calc R . .
C39 C -0.5723(6) 0.5510(3) 0.9208(5) 0.0367(19) Uani 1 1 d . . .
C40 C -0.6417(6) 0.5386(3) 0.8540(6) 0.044(2) Uani 1 1 d . . .
H40 H -0.7081 0.5428 0.8536 0.053 Uiso 1 1 calc R . .
C41 C -0.6130(6) 0.5202(3) 0.7891(6) 0.043(2) Uani 1 1 d . . .
H41 H -0.6595 0.5119 0.7429 0.052 Uiso 1 1 calc R . .
C42 C -0.5151(6) 0.5137(3) 0.7904(5) 0.0355(18) Uani 1 1 d . . .
H42 H -0.4967 0.5000 0.7452 0.043 Uiso 1 1 calc R . .
C43 C -0.4736(5) 0.5440(2) 0.9178(5) 0.0301(16) Uani 1 1 d . . .
C44 C -0.4023(6) 0.5557(2) 0.9849(5) 0.0322(17) Uani 1 1 d . . .
C45 C -0.2811(6) 0.6421(3) 0.8935(5) 0.0368(18) Uani 1 1 d . . .
H45 H -0.2405 0.6326 0.9422 0.044 Uiso 1 1 calc R . .
C46 C -0.3105(7) 0.6907(3) 0.8844(6) 0.045(2) Uani 1 1 d . . .
H46 H -0.2872 0.7135 0.9250 0.054 Uiso 1 1 calc R . .
C47 C -0.3721(6) 0.7045(3) 0.8172(6) 0.046(2) Uani 1 1 d . . .
H47 H -0.3950 0.7367 0.8111 0.055 Uiso 1 1 calc R . .
C48 C -0.4017(6) 0.6708(3) 0.7570(6) 0.042(2) Uani 1 1 d . . .
C49 C -0.4680(7) 0.6814(4) 0.6826(6) 0.056(3) Uani 1 1 d . . .
H49 H -0.4972 0.7123 0.6755 0.068 Uiso 1 1 calc R . .
C50 C -0.4888(8) 0.6498(4) 0.6249(7) 0.060(3) Uani 1 1 d . . .
H50 H -0.5331 0.6579 0.5774 0.072 Uiso 1 1 calc R . .
C51 C -0.4451(7) 0.6029(3) 0.6334(5) 0.047(2) Uani 1 1 d . . .
C52 C -0.4549(7) 0.5696(4) 0.5693(5) 0.054(2) Uani 1 1 d . . .
H52 H -0.4947 0.5771 0.5192 0.065 Uiso 1 1 calc R . .
C53 C -0.4075(8) 0.5274(3) 0.5802(5) 0.050(2) Uani 1 1 d . . .
H53 H -0.4122 0.5053 0.5374 0.060 Uiso 1 1 calc R . .
C54 C -0.3516(6) 0.5163(3) 0.6540(5) 0.0394(19) Uani 1 1 d . . .
H54 H -0.3198 0.4860 0.6606 0.047 Uiso 1 1 calc R . .
C55 C -0.3852(5) 0.5897(3) 0.7046(5) 0.0326(17) Uani 1 1 d . . .
C56 C -0.3655(5) 0.6237(3) 0.7688(5) 0.0305(16) Uani 1 1 d . . .
O1 O -0.1559(4) 0.4977(2) 0.7795(4) 0.0450(14) Uani 1 1 d . . .
H1B H -0.1522 0.4781 0.7422 0.054 Uiso 1 1 d R . .
H1C H -0.1037 0.5009 0.8073 0.054 Uiso 1 1 d R . .
K1A K -0.9084(2) 0.48658(12) 0.52002(17) 0.0269(6) Uani 0.50 1 d PU . .
K1B K -0.9019(5) 0.4433(2) 0.5070(4) 0.0329(14) Uani 0.25 1 d PU . .
K1C K -0.8754(6) 0.5091(3) 0.5878(4) 0.0436(17) Uani 0.25 1 d PU . .
O4 O 0.0209(6) 0.4774(3) 0.8783(6) 0.087(3) Uani 1 1 d U . .
O3 O -0.1903(6) 0.7018(4) 1.0763(6) 0.101(3) Uani 1 1 d U . .
O2 O -0.2711(6) 0.7974(4) 0.7049(7) 0.119(4) Uani 1 1 d U . .
O5 O -0.1432(9) 0.4375(5) 0.6610(8) 0.139(5) Uani 1 1 d U . .
O6 O 0.0243(9) 0.3968(5) 0.7341(6) 0.121(4) Uani 1 1 d U . .
O7 O -0.0924(14) 0.5838(7) 0.7140(12) 0.093(6) Uiso 0.50 1 d P . .
O8 O -0.1112(16) 0.7865(8) 1.0594(13) 0.104(6) Uiso 0.50 1 d P . .
O9 O -0.210(2) 0.6398(12) 0.6301(19) 0.164(11) Uiso 0.50 1 d P . .
O10 O -0.2228(17) 0.8696(9) 0.8143(14) 0.116(7) Uiso 0.50 1 d P . .
O100 O -0.8386(13) 0.6198(6) 0.6476(11) 0.083(5) Uiso 0.50 1 d P . .
C100 C -0.7369(18) 0.6214(9) 0.6514(14) 0.071(6) Uiso 0.50 1 d P . .
O21 O -0.8854(13) 0.4974(7) 0.7372(10) 0.079(5) Uiso 0.50 1 d P . .
O20 O -0.7330(17) 0.5150(8) 0.5579(14) 0.112(7) Uiso 0.50 1 d P . .
N6A N 0.1838(4) 0.5358(2) 1.0537(4) 0.0289(13) Uani 1 1 d . . .
C16A C 0.1371(5) 0.5666(3) 1.0193(4) 0.0273(15) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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 Er1 N6A 83.5(2) . 3_567 ?
O1 Er1 N10 78.8(2) . . ?
N6A Er1 N10 78.3(2) 3_567 . ?
O1 Er1 N4 72.5(2) . . ?
N6A Er1 N4 78.3(2) 3_567 . ?
N10 Er1 N4 144.6(2) . . ?
O1 Er1 N13 151.1(2) . . ?
N6A Er1 N13 77.5(2) 3_567 . ?
N10 Er1 N13 117.5(2) . . ?
N4 Er1 N13 82.5(2) . . ?
O1 Er1 N16 74.8(2) . . ?
N6A Er1 N16 151.6(2) 3_567 . ?
N10 Er1 N16 79.8(2) . . ?
N4 Er1 N16 111.3(2) . . ?
N13 Er1 N16 129.2(2) . . ?
O1 Er1 N14 144.0(2) . . ?
N6A Er1 N14 114.6(2) 3_567 . ?
N10 Er1 N14 75.3(2) . . ?
N4 Er1 N14 139.2(2) . . ?
N13 Er1 N14 64.7(2) . . ?
N16 Er1 N14 76.3(2) . . ?
O1 Er1 N15 110.6(2) . . ?
N6A Er1 N15 142.1(2) 3_567 . ?
N10 Er1 N15 137.8(2) . . ?
N4 Er1 N15 73.3(2) . . ?
N13 Er1 N15 74.4(2) . . ?
N16 Er1 N15 64.6(2) . . ?
N14 Er1 N15 74.94(19) . . ?
C14 Ru1 C16A 92.6(3) . . ?
C14 Ru1 C15 86.5(3) . . ?
C16A Ru1 C15 89.9(3) . . ?
C14 Ru1 C13 90.4(3) . . ?
C16A Ru1 C13 91.0(3) . . ?
C15 Ru1 C13 176.8(3) . . ?
C14 Ru1 N2 94.2(3) . . ?
C16A Ru1 N2 172.6(3) . . ?
C15 Ru1 N2 93.5(3) . . ?
C13 Ru1 N2 86.1(3) . . ?
C14 Ru1 N1 170.8(3) . . ?
C16A Ru1 N1 95.3(3) . . ?
C15 Ru1 N1 88.8(3) . . ?
C13 Ru1 N1 94.2(3) . . ?
N2 Ru1 N1 78.2(3) . . ?
C30 Ru2 C31 89.5(4) . . ?
C30 Ru2 C32 90.4(3) . . ?
C31 Ru2 C32 91.4(4) . . ?
C30 Ru2 C29 92.2(3) . . ?
C31 Ru2 C29 89.8(4) . . ?
C32 Ru2 C29 177.2(3) . . ?
C30 Ru2 N8 95.8(3) . . ?
C31 Ru2 N8 174.6(4) . . ?
C32 Ru2 N8 89.5(3) . . ?
C29 Ru2 N8 89.1(3) . . ?
C30 Ru2 N7 174.4(3) . . ?
C31 Ru2 N7 96.0(4) . . ?
C32 Ru2 N7 90.8(3) . . ?
C29 Ru2 N7 86.5(3) . . ?
N8 Ru2 N7 78.7(3) . . ?
C1 N1 C12 118.2(7) . . ?
C1 N1 Ru1 127.5(5) . . ?
C12 N1 Ru1 114.1(5) . . ?
C10 N2 C11 118.5(7) . . ?
C10 N2 Ru1 127.9(6) . . ?
C11 N2 Ru1 113.5(5) . . ?
C14 N4 Er1 175.7(6) . . ?
C17 N7 C28 117.5(9) . . ?
C17 N7 Ru2 129.1(9) . . ?
C28 N7 Ru2 113.4(7) . . ?
C26 N8 C27 119.0(9) . . ?
C26 N8 Ru2 128.3(6) . . ?
C27 N8 Ru2 112.7(7) . . ?
C30 N10 Er1 163.4(6) . . ?
C33 N13 C44 118.4(7) . . ?
C33 N13 Er1 122.1(5) . . ?
C44 N13 Er1 119.1(5) . . ?
C43 N14 C42 117.6(7) . . ?
C43 N14 Er1 119.1(5) . . ?
C42 N14 Er1 123.2(5) . . ?
C45 N15 C56 117.1(7) . . ?
C45 N15 Er1 124.8(5) . . ?
C56 N15 Er1 117.9(5) . . ?
C54 N16 C55 117.2(7) . . ?
C54 N16 Er1 122.9(5) . . ?
C55 N16 Er1 118.9(5) . . ?
N1 C1 C2 121.4(8) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 120.1(9) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.2(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C12 116.4(9) . . ?
C3 C4 C5 124.8(9) . . ?
C12 C4 C5 118.8(10) . . ?
C6 C5 C4 121.5(10) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 122.0(10) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C11 117.5(9) . . ?
C8 C7 C6 125.1(9) . . ?
C11 C7 C6 117.3(10) . . ?
C9 C8 C7 119.9(9) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0(10) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 122.0(9) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N2 C11 C7 122.0(9) . . ?
N2 C11 C12 117.4(7) . . ?
C7 C11 C12 120.7(8) . . ?
N1 C12 C4 123.6(8) . . ?
N1 C12 C11 116.8(7) . . ?
C4 C12 C11 119.7(8) . . ?
N3 C13 Ru1 176.5(8) . . ?
N4 C14 Ru1 175.2(6) . . ?
N5 C15 Ru1 175.7(8) . . ?
N7 C17 C18 121.8(15) . . ?
N7 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 120.7(15) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.0(11) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 122.6(12) . . ?
C19 C20 C28 118.2(13) . . ?
C21 C20 C28 119.2(14) . . ?
C22 C21 C20 122.9(11) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 120.5(13) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C27 118.2(10) . . ?
C24 C23 C22 125.2(12) . . ?
C27 C23 C22 116.5(13) . . ?
C23 C24 C25 119.7(11) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.1(12) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N8 C26 C25 122.0(10) . . ?
N8 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
N8 C27 C23 121.7(11) . . ?
N8 C27 C28 117.2(9) . . ?
C23 C27 C28 121.0(10) . . ?
N7 C28 C20 122.7(12) . . ?
N7 C28 C27 117.5(8) . . ?
C20 C28 C27 119.8(12) . . ?
N9 C29 Ru2 175.7(7) . . ?
N10 C30 Ru2 177.3(6) . . ?
N12 C31 Ru2 177.7(10) . . ?
N11 C32 Ru2 178.2(8) . . ?
N13 C33 C34 123.4(8) . . ?
N13 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C35 C34 C33 118.8(9) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 120.2(8) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C44 117.5(8) . . ?
C35 C36 C37 123.3(8) . . ?
C44 C36 C37 119.1(8) . . ?
C38 C37 C36 121.2(8) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.7(8) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 122.4(8) . . ?
C40 C39 C43 117.9(8) . . ?
C38 C39 C43 119.7(8) . . ?
C41 C40 C39 119.1(8) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.1(9) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
N14 C42 C41 122.4(8) . . ?
N14 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
N14 C43 C44 118.2(7) . . ?
N14 C43 C39 122.9(7) . . ?
C44 C43 C39 118.9(7) . . ?
N13 C44 C43 118.2(7) . . ?
N13 C44 C36 121.5(8) . . ?
C43 C44 C36 120.2(7) . . ?
N15 C45 C46 123.4(8) . . ?
N15 C45 H45 118.3 . . ?
C46 C45 H45 118.3 . . ?
C47 C46 C45 119.3(8) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 119.1(8) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C47 C48 C56 118.3(8) . . ?
C47 C48 C49 124.0(8) . . ?
C56 C48 C49 117.7(8) . . ?
C50 C49 C48 122.4(9) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C49 C50 C51 120.3(9) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C55 C51 C52 117.0(8) . . ?
C55 C51 C50 120.2(9) . . ?
C52 C51 C50 122.7(8) . . ?
C53 C52 C51 119.5(8) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 119.9(9) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
N16 C54 C53 123.2(8) . . ?
N16 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
N16 C55 C51 123.2(8) . . ?
N16 C55 C56 117.4(7) . . ?
C51 C55 C56 119.3(7) . . ?
N15 C56 C48 122.6(7) . . ?
N15 C56 C55 117.6(7) . . ?
C48 C56 C55 119.7(7) . . ?
Er1 O1 H1B 138.2 . . ?
Er1 O1 H1C 107.0 . . ?
H1B O1 H1C 108.9 . . ?
K1B K1A K1C 126.7(5) . . ?
K1B K1A O20 103.9(6) . . ?
K1C K1A O20 58.9(6) . . ?
K1B K1A K1A 109.5(4) . 3_366 ?
K1C K1A K1A 104.1(4) . 3_366 ?
O20 K1A K1A 145.8(5) . 3_366 ?
K1B K1A K1C 91.8(3) . 3_366 ?
K1C K1A K1C 127.4(3) . 3_366 ?
O20 K1A K1C 152.6(5) . 3_366 ?
K1A K1A K1C 23.25(16) 3_366 3_366 ?
K1B K1A K1B 130.2(3) . 3_366 ?
K1C K1A K1B 88.5(4) . 3_366 ?
O20 K1A K1B 125.5(5) . 3_366 ?
K1A K1A K1B 20.68(14) 3_366 3_366 ?
K1C K1A K1B 40.88(19) 3_366 3_366 ?
K1A K1B K1C 27.7(3) . . ?
K1A K1B O20 53.5(5) . . ?
K1C K1B O20 45.1(5) . . ?
K1A K1B K1A 49.8(3) . 3_366 ?
K1C K1B K1A 68.7(3) . 3_366 ?
O20 K1B K1A 103.0(5) . 3_366 ?
K1A K1B K1C 67.7(3) . 3_366 ?
K1C K1B K1C 90.0(3) . 3_366 ?
O20 K1B K1C 117.4(5) . 3_366 ?
K1A K1B K1C 22.13(14) 3_366 3_366 ?
K1A K1B K1B 36.8(3) . 3_366 ?
K1C K1B K1B 56.9(3) . 3_366 ?
O20 K1B K1B 90.1(5) . 3_366 ?
K1A K1B K1B 12.97(8) 3_366 3_366 ?
K1C K1B K1B 33.03(16) 3_366 3_366 ?
K1A K1C O20 90.2(7) . . ?
K1A K1C K1B 25.6(3) . . ?
O20 K1C K1B 87.7(7) . . ?
K1A K1C O21 136.5(7) . . ?
O20 K1C O21 118.7(8) . . ?
K1B K1C O21 117.6(5) . . ?
K1A K1C K1A 52.6(3) . 3_366 ?
O20 K1C K1A 132.3(7) . 3_366 ?
K1B K1C K1A 70.4(3) . 3_366 ?
O21 K1C K1A 109.0(5) . 3_366 ?
K1A K1C O100 137.0(6) . . ?
O20 K1C O100 84.7(7) . . ?
K1B K1C O100 161.2(5) . . ?
O21 K1C O100 81.1(6) . . ?
K1A K1C O100 102.5(4) 3_366 . ?
K1A K1C K1B 69.4(4) . 3_366 ?
O20 K1C K1B 130.6(7) . 3_366 ?
K1B K1C K1B 90.0(3) . 3_366 ?
O21 K1C K1B 105.9(5) . 3_366 ?
K1A K1C K1B 20.53(13) 3_366 3_366 ?
O100 K1C K1B 82.0(4) . 3_366 ?
K1A K1C K1C 38.1(3) . 3_366 ?
O20 K1C K1C 121.5(7) . 3_366 ?
K1B K1C K1C 57.0(3) . 3_366 ?
O21 K1C K1C 118.8(5) . 3_366 ?
K1A K1C K1C 14.54(10) 3_366 3_366 ?
O100 K1C K1C 113.5(4) . 3_366 ?
K1B K1C K1C 33.05(17) 3_366 3_366 ?
C100 O100 K1C 97.9(13) . . ?
K1C O20 K1A 30.9(4) . . ?
K1C O20 K1B 47.2(5) . . ?
K1A O20 K1B 22.6(3) . . ?
C16A N6A Er1 168.7(6) . 3_567 ?
N6A C16A Ru1 176.4(6) . . ?
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
Er1 O1 2.339(6) . ?
Er1 N6A 2.349(6) 3_567 ?
Er1 N10 2.361(6) . ?
Er1 N4 2.365(7) . ?
Er1 N13 2.492(7) . ?
Er1 N16 2.501(7) . ?
Er1 N14 2.527(7) . ?
Er1 N15 2.541(7) . ?
Ru1 C14 1.968(8) . ?
Ru1 C16A 1.974(8) . ?
Ru1 C15 2.023(9) . ?
Ru1 C13 2.029(9) . ?
Ru1 N2 2.106(7) . ?
Ru1 N1 2.116(7) . ?
Ru2 C30 1.965(8) . ?
Ru2 C31 1.991(12) . ?
Ru2 C32 2.030(10) . ?
Ru2 C29 2.039(10) . ?
Ru2 N8 2.112(8) . ?
Ru2 N7 2.113(7) . ?
N1 C1 1.341(10) . ?
N1 C12 1.345(10) . ?
N2 C10 1.321(11) . ?
N2 C11 1.364(11) . ?
N3 C13 1.147(12) . ?
N4 C14 1.158(10) . ?
N5 C15 1.163(11) . ?
N7 C17 1.327(15) . ?
N7 C28 1.344(15) . ?
N8 C26 1.312(12) . ?
N8 C27 1.365(11) . ?
N9 C29 1.153(12) . ?
N10 C30 1.161(9) . ?
N11 C32 1.163(12) . ?
N12 C31 1.160(14) . ?
N13 C33 1.322(10) . ?
N13 C44 1.371(10) . ?
N14 C43 1.341(10) . ?
N14 C42 1.357(10) . ?
N15 C45 1.319(10) . ?
N15 C56 1.362(10) . ?
N16 C54 1.336(10) . ?
N16 C55 1.364(10) . ?
C1 C2 1.407(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.353(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(15) . ?
C3 H3 0.9500 . ?
C4 C12 1.414(12) . ?
C4 C5 1.422(15) . ?
C5 C6 1.342(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.445(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(16) . ?
C7 C11 1.413(12) . ?
C8 C9 1.339(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.429(13) . ?
C17 C18 1.400(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.33(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.38(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.38(2) . ?
C20 C28 1.399(13) . ?
C21 C22 1.35(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.481(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(19) . ?
C23 C27 1.393(16) . ?
C24 C25 1.379(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(14) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.435(16) . ?
C33 C34 1.393(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.362(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.401(13) . ?
C35 H35 0.9500 . ?
C36 C44 1.413(11) . ?
C36 C37 1.430(12) . ?
C37 C38 1.342(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.421(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(13) . ?
C39 C43 1.429(11) . ?
C40 C41 1.365(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.405(11) . ?
C45 C46 1.412(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.353(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(13) . ?
C47 H47 0.9500 . ?
C48 C56 1.405(11) . ?
C48 C49 1.452(13) . ?
C49 C50 1.311(15) . ?
C49 H49 0.9500 . ?
C50 C51 1.436(13) . ?
C50 H50 0.9500 . ?
C51 C55 1.388(12) . ?
C51 C52 1.425(14) . ?
C52 C53 1.344(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(12) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.435(11) . ?
O1 H1B 0.8507 . ?
O1 H1C 0.8001 . ?
K1A K1B 1.229(8) . ?
K1A K1C 1.320(8) . ?
K1A O20 2.57(2) . ?
K1A K1A 2.657(7) 3_366 ?
K1A K1C 3.243(9) 3_366 ?
K1A K1B 3.279(8) 3_366 ?
K1B K1C 2.278(11) . ?
K1B O20 3.10(2) . ?
K1B K1A 3.279(8) 3_366 ?
K1B K1C 3.503(11) 3_366 ?
K1B K1B 4.180(15) 3_366 ?
K1C O20 2.20(3) . ?
K1C O21 2.625(19) . ?
K1C K1A 3.243(9) 3_366 ?
K1C O100 3.25(2) . ?
K1C K1B 3.503(11) 3_366 ?
K1C K1C 4.178(17) 3_366 ?
O100 C100 1.43(3) . ?
N6A C16A 1.164(9) . ?
N6A Er1 2.349(6) 3_567 ?
