#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005449.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_7005449
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 H69 Er2 N22 O19.5 Ru3'
_chemical_formula_weight         2000.06
_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                111.07(3)
_cell_angle_beta                 95.38(3)
_cell_angle_gamma                95.64(3)
_cell_formula_units_Z            2
_cell_length_a                   15.550(3)
_cell_length_b                   15.800(3)
_cell_length_c                   17.720(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4003.6(17)
_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 CCDarea 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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0652
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58489
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    2.701
_exptl_absorpt_correction_T_max  0.8334
_exptl_absorpt_correction_T_min  0.5080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1966
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.845
_refine_diff_density_min         -2.991
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         14089
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0828
_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)+(0.0175P)²+128.8941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                10473
_reflns_number_total             14089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702235b.txt
_cod_data_source_block           imw639h
_cod_original_cell_volume        4003.6(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C56 H69 Er2 N22 O19.50 Ru3'
_cod_database_code               7005449
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
Er1 Er -0.04380(4) 0.48619(4) 0.30672(4) 0.03178(18) Uani 1 1 d . . .
Er2 Er 0.06847(4) 0.00122(4) 0.18657(4) 0.02900(17) Uani 1 1 d . . .
Ru1 Ru -0.22561(7) 0.15946(7) 0.21427(7) 0.0302(3) Uani 1 1 d . . .
Ru2 Ru 0.24943(7) 0.33655(7) 0.31354(8) 0.0330(3) Uani 1 1 d . . .
Ru3 Ru 0.27441(11) -0.27521(10) 0.13209(9) 0.0553(4) Uani 1 1 d . . .
C1 C -0.3090(11) -0.0193(10) 0.2302(10) 0.048(4) Uani 1 1 d . . .
H1 H -0.2521 -0.0364 0.2320 0.058 Uiso 1 1 calc R . .
C2 C -0.3832(15) -0.0773(12) 0.2398(12) 0.068(6) Uani 1 1 d . . .
H2 H -0.3743 -0.1306 0.2508 0.082 Uiso 1 1 calc R . .
C3 C -0.4635(12) -0.0551(13) 0.2331(12) 0.064(6) Uani 1 1 d . . .
H3 H -0.5108 -0.0944 0.2385 0.077 Uiso 1 1 calc R . .
C4 C -0.4809(12) 0.0217(11) 0.2187(12) 0.060(5) Uani 1 1 d . . .
C5 C -0.5640(11) 0.0464(15) 0.2097(13) 0.074(7) Uani 1 1 d . . .
H5 H -0.6137 0.0090 0.2138 0.089 Uiso 1 1 calc R . .
C6 C -0.5739(11) 0.1231(14) 0.1950(12) 0.069(6) Uani 1 1 d . . .
H6 H -0.6312 0.1373 0.1869 0.082 Uiso 1 1 calc R . .
C7 C -0.5003(10) 0.1853(11) 0.1912(10) 0.052(5) Uani 1 1 d . . .
C8 C -0.5063(10) 0.2674(12) 0.1822(11) 0.056(5) Uani 1 1 d . . .
H8 H -0.5614 0.2879 0.1785 0.067 Uiso 1 1 calc R . .
C9 C -0.4312(11) 0.3198(12) 0.1785(11) 0.056(5) Uani 1 1 d . . .
H9 H -0.4343 0.3768 0.1726 0.067 Uiso 1 1 calc R . .
C10 C -0.3518(10) 0.2888(10) 0.1837(11) 0.048(4) Uani 1 1 d . . .
H10 H -0.3014 0.3246 0.1788 0.058 Uiso 1 1 calc R . .
C11 C -0.4150(9) 0.1600(9) 0.1989(9) 0.038(4) Uani 1 1 d . . .
C12 C -0.4045(10) 0.0766(10) 0.2126(10) 0.044(4) Uani 1 1 d . . .
C13 C -0.1516(8) 0.2689(10) 0.2164(9) 0.031(3) Uani 1 1 d . . .
C14 C -0.1209(9) 0.1013(9) 0.2298(9) 0.034(3) Uani 1 1 d . . .
C15 C -0.2246(8) 0.0911(9) 0.0919(10) 0.032(3) Uani 1 1 d . . .
C16 C -0.2257(9) 0.2288(10) 0.3341(10) 0.039(4) Uani 1 1 d . . .
C17 C 0.3221(11) 0.5310(10) 0.3173(10) 0.045(4) Uani 1 1 d . . .
H17 H 0.2641 0.5335 0.2967 0.054 Uiso 1 1 calc R . .
C18 C 0.3847(12) 0.6075(11) 0.3329(12) 0.058(5) Uani 1 1 d . . .
H18 H 0.3699 0.6600 0.3233 0.070 Uiso 1 1 calc R . .
C19 C 0.4678(12) 0.6034(12) 0.3624(12) 0.062(5) Uani 1 1 d . . .
H19 H 0.5119 0.6540 0.3732 0.075 Uiso 1 1 calc R . .
C20 C 0.4897(9) 0.5261(11) 0.3772(11) 0.046(4) Uani 1 1 d . . .
C21 C 0.5743(12) 0.5182(15) 0.4085(13) 0.071(6) Uani 1 1 d . . .
H21 H 0.6210 0.5666 0.4207 0.085 Uiso 1 1 calc R . .
C22 C 0.5875(11) 0.4421(15) 0.4207(12) 0.064(5) Uani 1 1 d . . .
H22 H 0.6448 0.4388 0.4422 0.077 Uiso 1 1 calc R . .
C23 C 0.5231(10) 0.3652(12) 0.4045(10) 0.050(4) Uani 1 1 d . . .
C24 C 0.5369(11) 0.2861(13) 0.4207(11) 0.055(5) Uani 1 1 d . . .
H24 H 0.5931 0.2789 0.4416 0.066 Uiso 1 1 calc R . .
C25 C 0.4666(11) 0.2199(13) 0.4053(12) 0.059(5) Uani 1 1 d . . .
H25 H 0.4737 0.1659 0.4159 0.071 Uiso 1 1 calc R . .
C26 C 0.3845(10) 0.2314(11) 0.3742(10) 0.046(4) Uani 1 1 d . . .
H26 H 0.3365 0.1854 0.3658 0.055 Uiso 1 1 calc R . .
C27 C 0.4385(9) 0.3731(11) 0.3729(10) 0.042(4) Uani 1 1 d . . .
C28 C 0.4213(9) 0.4522(10) 0.3581(10) 0.040(4) Uani 1 1 d . . .
C29 C 0.1759(10) 0.2188(10) 0.2979(9) 0.037(4) Uani 1 1 d . . .
C30 C 0.1448(9) 0.3832(9) 0.2836(9) 0.035(4) Uani 1 1 d . . .
C31 C 0.2289(8) 0.3911(9) 0.4302(10) 0.037(4) Uani 1 1 d . . .
C32 C 0.2594(8) 0.2761(10) 0.1909(11) 0.036(4) Uani 1 1 d . . .
C33 C 0.3614(13) -0.1473(14) 0.0525(11) 0.064(5) Uani 1 1 d . . .
H33 H 0.3096 -0.1197 0.0569 0.076 Uiso 1 1 calc R . .
C34 C 0.4301(15) -0.1141(17) 0.0191(12) 0.080(7) Uani 1 1 d . . .
H34 H 0.4235 -0.0663 -0.0007 0.096 Uiso 1 1 calc R . .
C36 C 0.5072(17) -0.152(2) 0.0155(15) 0.097(8) Uani 1 1 d . . .
H36 H 0.5553 -0.1273 -0.0034 0.116 Uiso 1 1 calc R . .
C37 C 0.5127(15) -0.223(2) 0.0393(14) 0.091(8) Uani 1 1 d . . .
C38 C 0.588(2) -0.266(3) 0.0356(18) 0.128(13) Uani 1 1 d . . .
H38 H 0.6383 -0.2438 0.0180 0.154 Uiso 1 1 calc R . .
C39 C 0.589(3) -0.338(3) 0.0567(18) 0.16(2) Uani 1 1 d . . .
H39 H 0.6407 -0.3663 0.0510 0.194 Uiso 1 1 calc R . .
C40 C 0.521(3) -0.377(2) 0.0869(15) 0.128(14) Uani 1 1 d . . .
C41 C 0.517(3) -0.453(3) 0.107(2) 0.150(18) Uani 1 1 d . . .
H41 H 0.5675 -0.4819 0.1081 0.180 Uiso 1 1 calc R . .
C42 C 0.441(3) -0.488(2) 0.1262(16) 0.133(15) Uani 1 1 d . . .
H42 H 0.4395 -0.5435 0.1359 0.159 Uiso 1 1 calc R . .
C43 C 0.366(2) -0.4433(16) 0.1317(13) 0.110(11) Uani 1 1 d . . .
H43 H 0.3142 -0.4670 0.1462 0.132 Uiso 1 1 calc R . .
C44 C 0.4461(18) -0.3332(19) 0.0918(11) 0.091(9) Uani 1 1 d . . .
C45 C 0.4417(15) -0.2569(15) 0.0690(11) 0.068(6) Uani 1 1 d . . .
C46 C 0.1953(11) -0.1783(11) 0.1508(10) 0.045(4) Uani 1 1 d . . .
C47 C 0.3392(13) -0.2033(13) 0.2452(13) 0.054(5) Uani 1 1 d . . .
C48 C 0.2041(19) -0.3452(17) 0.0215(16) 0.092(8) Uani 1 1 d . . .
C49 C 0.1960(17) -0.3411(13) 0.1792(12) 0.074(7) Uani 1 1 d . . .
C50 C -0.0051(8) 0.3140(9) 0.3790(9) 0.031(3) Uani 1 1 d . . .
H50 H -0.0125 0.2794 0.3220 0.037 Uiso 1 1 calc R . .
C51 C 0.0083(9) 0.2705(9) 0.4317(10) 0.038(4) Uani 1 1 d . . .
H51 H 0.0106 0.2065 0.4120 0.046 Uiso 1 1 calc R . .
C52 C 0.0020(8) 0.4494(8) 0.4852(9) 0.027(3) Uani 1 1 d . . .
C53 C -0.0042(9) 0.2308(9) 0.0824(9) 0.033(3) Uani 1 1 d . . .
H53 H -0.0042 0.2952 0.1055 0.039 Uiso 1 1 calc R . .
C54 C 0.0198(8) 0.1826(8) 0.1288(9) 0.027(3) Uani 1 1 d . . .
H54 H 0.0362 0.2147 0.1859 0.033 Uiso 1 1 calc R . .
C55 C -0.0028(8) 0.0500(8) 0.0171(8) 0.026(3) Uani 1 1 d . . .
N1 N -0.3217(8) 0.0565(8) 0.2190(8) 0.038(3) Uani 1 1 d . . .
N2 N -0.3419(7) 0.2116(8) 0.1951(7) 0.037(3) Uani 1 1 d . . .
N3 N -0.1137(7) 0.3384(8) 0.2247(7) 0.033(3) Uani 1 1 d . . .
N4 N -0.0596(7) 0.0665(8) 0.2346(8) 0.036(3) Uani 1 1 d . . .
N5 N -0.2227(9) 0.0485(8) 0.0236(8) 0.043(3) Uani 1 1 d . . .
N6 N -0.2248(9) 0.2742(11) 0.4033(9) 0.062(4) Uani 1 1 d . . .
N7 N 0.3380(8) 0.4545(8) 0.3292(8) 0.040(3) Uani 1 1 d . . .
N8 N 0.3705(8) 0.3041(8) 0.3559(8) 0.041(3) Uani 1 1 d . . .
N9 N 0.1350(7) 0.1481(8) 0.2788(7) 0.034(3) Uani 1 1 d . . .
N10 N 0.0812(7) 0.4143(8) 0.2706(7) 0.035(3) Uani 1 1 d . . .
N11 N 0.2137(8) 0.4234(9) 0.4967(9) 0.049(4) Uani 1 1 d . . .
N12 N 0.2575(8) 0.2389(9) 0.1218(9) 0.047(3) Uani 1 1 d . . .
N13 N 0.3677(10) -0.2164(11) 0.0780(8) 0.059(4) Uani 1 1 d . . .
N14 N 0.3707(15) -0.3645(12) 0.1152(10) 0.083(6) Uani 1 1 d . . .
N15 N 0.1530(8) -0.1208(8) 0.1641(8) 0.043(3) Uani 1 1 d . . .
N16 N 0.3752(12) -0.1665(12) 0.3101(11) 0.066(5) Uani 1 1 d . . .
N17 N 0.163(2) -0.3902(15) -0.0431(14) 0.131(10) Uani 1 1 d . . .
N18 N 0.1461(16) -0.3859(13) 0.2009(12) 0.098(7) Uani 1 1 d . . .
N19 N -0.0083(7) 0.4051(7) 0.4054(7) 0.027(2) Uani 1 1 d . . .
N21 N 0.0215(7) 0.0915(7) 0.0981(7) 0.025(2) Uani 1 1 d . . .
N22 N -0.0281(7) 0.0889(7) -0.0345(7) 0.029(3) Uani 1 1 d . . .
C56 C -0.0285(9) 0.1817(9) 0.0002(9) 0.036(4) Uani 1 1 d . . .
H56 H -0.0463 0.2133 -0.0338 0.043 Uiso 1 1 calc R . .
C35 C 0.0185(9) 0.3209(9) 0.5146(10) 0.040(4) Uani 1 1 d . . .
N20 N 0.0147(7) 0.4126(7) 0.5398(7) 0.031(3) Uani 1 1 d . . .
H35 H 0.0209 0.4466 0.5922 0.037 Uiso 1 1 calc R . .
O1 O 0.0654(7) 0.6088(7) 0.3308(7) 0.052(3) Uani 1 1 d . . .
H1B H 0.1049 0.6059 0.3660 0.062 Uiso 1 1 d R . .
H1C H 0.0915 0.6309 0.3005 0.062 Uiso 1 1 d R . .
O2 O -0.1277(8) 0.6033(8) 0.3123(8) 0.065(4) Uani 1 1 d . . .
H2B H -0.1663 0.5881 0.2707 0.078 Uiso 1 1 d R . .
H2C H -0.0900 0.6173 0.2895 0.078 Uiso 1 1 d R . .
O3 O -0.0445(8) 0.4871(8) 0.1760(7) 0.060(3) Uani 1 1 d . . .
H3B H -0.0749 0.4486 0.1327 0.072 Uiso 1 1 d R . .
H3C H -0.0578 0.5391 0.1796 0.072 Uiso 1 1 d R . .
O4 O -0.1766(6) 0.4598(7) 0.3577(7) 0.046(3) Uani 1 1 d . . .
H4B H -0.1621 0.4896 0.4082 0.055 Uiso 1 1 d R . .
H4C H -0.1809 0.4018 0.3427 0.055 Uiso 1 1 d R . .
O5 O 0.1932(6) 0.0436(6) 0.1335(6) 0.031(2) Uani 1 1 d . . .
H5B H 0.2135 0.0141 0.0902 0.037 Uiso 1 1 d R . .
H5C H 0.2121 0.0964 0.1343 0.037 Uiso 1 1 d R . .
O6 O 0.0919(9) -0.0151(8) 0.3112(7) 0.065(4) Uani 1 1 d . . .
H6B H 0.1096 -0.0684 0.2965 0.078 Uiso 1 1 d R . .
H6C H 0.0756 0.0039 0.3582 0.078 Uiso 1 1 d R . .
O7 O -0.0431(7) -0.1236(6) 0.1633(7) 0.050(3) Uani 1 1 d . . .
H7B H -0.0254 -0.1412 0.2013 0.060 Uiso 1 1 d R . .
H7C H -0.0880 -0.1078 0.1858 0.060 Uiso 1 1 d R . .
O8 O 0.946(2) 0.742(2) 0.287(2) 0.098(10) Uiso 0.50 1 d P . .
O9 O 0.181(2) 0.403(2) 0.0944(19) 0.086(9) Uiso 0.50 1 d P . .
O10 O 0.543(2) 0.845(2) 0.402(2) 0.097(10) Uiso 0.50 1 d P . .
O11 O 0.385(2) 0.026(2) 0.419(3) 0.112(9) Uani 0.50 1 d PU A 1
O11' O 0.299(2) 0.020(2) 0.376(3) 0.111(9) Uani 0.50 1 d PU B 2
O12 O 0.6608(19) 0.733(2) 0.3420(18) 0.079(8) Uiso 0.50 1 d P . .
O13 O 0.204(2) 0.191(2) -0.128(2) 0.104(11) Uiso 0.50 1 d P . .
O14 O 0.7867(18) 0.7493(19) 0.4632(17) 0.072(7) Uiso 0.50 1 d P . .
O15 O 0.898(3) 0.035(3) 0.441(4) 0.200(18) Uani 0.50 1 d PU C 1
O15' O 0.820(3) -0.027(3) 0.428(4) 0.201(18) Uani 0.50 1 d PU D 2
O16 O 0.7736(17) 0.1478(18) 0.4949(16) 0.069(7) Uiso 0.50 1 d P E 2
O17 O 0.9810(15) 0.6942(14) 0.1296(17) 0.157(9) Uani 1 1 d . F 2
O18 O 1.1417(15) 0.8287(15) 0.3426(14) 0.052(6) Uiso 0.50 1 d P G 2
O19 O 0.0833(17) 0.0924(14) 0.4668(11) 0.145(9) Uani 1 1 d . H 2
O20 O 0.1805(12) 0.1240(13) -0.0493(12) 0.031(5) Uani 0.50 1 d P I 2
O20' O 0.273(5) 0.129(2) -0.028(2) 0.19(3) Uani 0.50 1 d P I 2
O21 O 0.8085(9) 0.4013(9) 0.5574(9) 0.077(4) Uani 1 1 d . J 2
O22 O 0.697(2) 0.556(4) 0.258(3) 0.17(2) Uani 0.50 1 d P K 1
O22' O 0.722(3) 0.508(3) 0.117(4) 0.22(3) Uani 0.50 1 d P L 2
O23 O 0.180(3) 0.386(3) -0.058(3) 0.163(19) Uani 0.50 1 d P . .
O24 O 0.872(2) 0.888(3) 0.300(2) 0.119(11) Uani 0.50 1 d PU M 1
O24' O 0.781(2) 0.821(3) 0.278(2) 0.120(11) Uani 0.50 1 d PU N 2
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'
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
O3 Er1 O1 79.4(4) . . ?
O3 Er1 O2 78.7(4) . . ?
O1 Er1 O2 79.1(4) . . ?
O3 Er1 N3 77.6(4) . . ?
O1 Er1 N3 150.1(4) . . ?
O2 Er1 N3 114.3(4) . . ?
O3 Er1 N10 80.4(4) . . ?
O1 Er1 N10 76.5(4) . . ?
O2 Er1 N10 150.3(4) . . ?
N3 Er1 N10 81.1(4) . . ?
O3 Er1 O4 121.2(4) . . ?
O1 Er1 O4 137.3(4) . . ?
O2 Er1 O4 70.4(4) . . ?
N3 Er1 O4 71.9(4) . . ?
N10 Er1 O4 139.1(4) . . ?
O3 Er1 N19 147.7(4) . . ?
O1 Er1 N19 109.7(4) . . ?
O2 Er1 N19 132.9(4) . . ?
N3 Er1 N19 81.5(4) . . ?
N10 Er1 N19 72.3(4) . . ?
O4 Er1 N19 73.8(4) . . ?
O3 Er1 N20 144.3(4) . 2_566 ?
O1 Er1 N20 69.8(4) . 2_566 ?
O2 Er1 N20 78.4(4) . 2_566 ?
N3 Er1 N20 137.2(4) . 2_566 ?
N10 Er1 N20 108.3(4) . 2_566 ?
O4 Er1 N20 75.2(3) . 2_566 ?
N19 Er1 N20 63.4(3) . 2_566 ?
O3 Er1 H2C 65.1 . . ?
O1 Er1 H2C 63.9 . . ?
O2 Er1 H2C 19.5 . . ?
N3 Er1 H2C 120.9 . . ?
N10 Er1 H2C 130.8 . . ?
O4 Er1 H2C 89.8 . . ?
N19 Er1 H2C 147.1 . . ?
N20 Er1 H2C 85.1 2_566 . ?
O6 Er2 N9 75.5(4) . . ?
O6 Er2 O5 117.2(4) . . ?
N9 Er2 O5 72.4(3) . . ?
O6 Er2 N15 74.9(4) . . ?
N9 Er2 N15 117.1(4) . . ?
O5 Er2 N15 74.1(4) . . ?
O6 Er2 O7 80.7(4) . . ?
N9 Er2 O7 145.3(4) . . ?
O5 Er2 O7 142.0(3) . . ?
N15 Er2 O7 79.5(4) . . ?
O6 Er2 N4 85.4(4) . . ?
N9 Er2 N4 80.2(4) . . ?
O5 Er2 N4 137.4(3) . . ?
N15 Er2 N4 148.5(4) . . ?
O7 Er2 N4 73.0(4) . . ?
O6 Er2 N22 142.8(4) . 2 ?
N9 Er2 N22 140.4(4) . 2 ?
O5 Er2 N22 77.8(3) . 2 ?
N15 Er2 N22 77.6(4) . 2 ?
O7 Er2 N22 70.1(4) . 2 ?
N4 Er2 N22 106.5(4) . 2 ?
O6 Er2 N21 151.6(4) . . ?
N9 Er2 N21 82.9(4) . . ?
O5 Er2 N21 72.2(3) . . ?
N15 Er2 N21 132.4(4) . . ?
O7 Er2 N21 108.9(4) . . ?
N4 Er2 N21 72.7(4) . . ?
N22 Er2 N21 63.2(3) 2 . ?
C13 Ru1 C14 91.1(5) . . ?
C13 Ru1 C16 85.9(6) . . ?
C14 Ru1 C16 94.7(6) . . ?
C13 Ru1 C15 93.1(5) . . ?
C14 Ru1 C15 85.5(5) . . ?
C16 Ru1 C15 178.9(6) . . ?
C13 Ru1 N2 92.9(5) . . ?
C14 Ru1 N2 175.9(5) . . ?
C16 Ru1 N2 86.7(5) . . ?
C15 Ru1 N2 93.1(5) . . ?
C13 Ru1 N1 170.2(5) . . ?
C14 Ru1 N1 97.8(5) . . ?
C16 Ru1 N1 89.1(5) . . ?
C15 Ru1 N1 91.9(5) . . ?
N2 Ru1 N1 78.3(5) . . ?
C30 Ru2 C29 89.4(6) . . ?
C30 Ru2 C31 88.0(6) . . ?
C29 Ru2 C31 91.3(6) . . ?
C30 Ru2 C32 88.5(5) . . ?
C29 Ru2 C32 85.2(6) . . ?
C31 Ru2 C32 175.1(5) . . ?
C30 Ru2 N7 95.9(5) . . ?
C29 Ru2 N7 174.4(5) . . ?
C31 Ru2 N7 90.6(5) . . ?
C32 Ru2 N7 93.2(5) . . ?
C30 Ru2 N8 172.4(5) . . ?
C29 Ru2 N8 97.2(5) . . ?
C31 Ru2 N8 88.2(5) . . ?
C32 Ru2 N8 95.7(5) . . ?
N7 Ru2 N8 77.6(5) . . ?
C49 Ru3 C46 89.4(7) . . ?
C49 Ru3 C48 89.0(10) . . ?
C46 Ru3 C48 89.3(8) . . ?
C49 Ru3 C47 89.1(8) . . ?
C46 Ru3 C47 88.4(7) . . ?
C48 Ru3 C47 177.1(9) . . ?
C49 Ru3 N14 96.4(8) . . ?
C46 Ru3 N14 173.0(8) . . ?
C48 Ru3 N14 94.7(8) . . ?
C47 Ru3 N14 87.8(7) . . ?
C49 Ru3 N13 173.5(7) . . ?
C46 Ru3 N13 97.0(6) . . ?
C48 Ru3 N13 90.5(9) . . ?
C47 Ru3 N13 91.6(6) . . ?
N14 Ru3 N13 77.2(7) . . ?
N1 C1 C2 119.3(17) . . ?
N1 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 119.9(18) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 123.1(16) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 124.9(17) . . ?
C3 C4 C12 113.7(17) . . ?
C5 C4 C12 121.3(18) . . ?
C6 C5 C4 120.2(17) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 122.6(18) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C11 117.3(15) . . ?
C8 C7 C6 124.9(17) . . ?
C11 C7 C6 117.7(17) . . ?
C7 C8 C9 119.2(15) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.7(17) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 123.6(15) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C11 C7 123.0(14) . . ?
N2 C11 C12 117.4(13) . . ?
C7 C11 C12 119.6(14) . . ?
N1 C12 C4 125.0(16) . . ?
N1 C12 C11 116.5(13) . . ?
C4 C12 C11 118.4(15) . . ?
N3 C13 Ru1 171.9(11) . . ?
N4 C14 Ru1 176.5(13) . . ?
N5 C15 Ru1 176.4(12) . . ?
N6 C16 Ru1 175.9(15) . . ?
N7 C17 C18 124.8(16) . . ?
N7 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C19 C18 C17 117.3(17) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 H18 121.4 . . ?
C18 C19 C20 121.4(15) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 124.1(16) . . ?
C19 C20 C28 116.3(14) . . ?
C21 C20 C28 119.5(16) . . ?
C22 C21 C20 119.0(17) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 125.5(17) . . ?
C21 C22 H22 117.2 . . ?
C23 C22 H22 117.2 . . ?
C24 C23 C27 119.3(15) . . ?
C24 C23 C22 125.2(16) . . ?
C27 C23 C22 115.4(16) . . ?
C25 C24 C23 117.9(16) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C24 C25 C26 120.2(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N8 C26 C25 123.0(16) . . ?
N8 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
N8 C27 C28 117.8(13) . . ?
N8 C27 C23 121.0(15) . . ?
C28 C27 C23 121.2(14) . . ?
N7 C28 C27 117.2(13) . . ?
N7 C28 C20 123.5(14) . . ?
C27 C28 C20 119.2(14) . . ?
N9 C29 Ru2 171.4(13) . . ?
N10 C30 Ru2 175.8(12) . . ?
N11 C31 Ru2 177.3(13) . . ?
N12 C32 Ru2 174.0(12) . . ?
N13 C33 C34 121.4(19) . . ?
N13 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C36 C34 C33 120(2) . . ?
C36 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C37 C36 C34 119(2) . . ?
C37 C36 H36 120.6 . . ?
C34 C36 H36 120.6 . . ?
C36 C37 C38 122(3) . . ?
C36 C37 C45 120(2) . . ?
C38 C37 C45 118(3) . . ?
C39 C38 C37 120(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 126(3) . . ?
C38 C39 H39 116.8 . . ?
C40 C39 H39 116.8 . . ?
C41 C40 C44 117(4) . . ?
C41 C40 C39 129(3) . . ?
C44 C40 C39 114(3) . . ?
C40 C41 C42 122(3) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C43 121(3) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
N14 C43 C42 117(3) . . ?
N14 C43 H43 121.3 . . ?
C42 C43 H43 121.3 . . ?
N14 C44 C45 115.6(19) . . ?
N14 C44 C40 123(3) . . ?
C45 C44 C40 122(3) . . ?
N13 C45 C37 122(2) . . ?
N13 C45 C44 118(2) . . ?
C37 C45 C44 120(2) . . ?
N15 C46 Ru3 177.0(16) . . ?
N16 C47 Ru3 176.6(16) . . ?
N17 C48 Ru3 177(2) . . ?
N18 C49 Ru3 174.3(19) . . ?
N19 C50 C51 121.9(13) . . ?
N19 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C35 118.9(13) . . ?
C50 C51 H51 120.6 . . ?
C35 C51 H51 120.6 . . ?
N20 C52 N19 125.4(12) . . ?
N20 C52 C52 117.9(15) . 2_566 ?
N19 C52 C52 116.7(15) . 2_566 ?
C54 C53 C56 116.6(12) . . ?
C54 C53 H53 121.7 . . ?
C56 C53 H53 121.7 . . ?
N21 C54 C53 123.4(13) . . ?
N21 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
N22 C55 N21 127.0(11) . . ?
N22 C55 C55 117.7(15) . 2 ?
N21 C55 C55 115.2(15) . 2 ?
C1 N1 C12 118.8(13) . . ?
C1 N1 Ru1 127.6(11) . . ?
C12 N1 Ru1 113.6(10) . . ?
C10 N2 C11 117.1(12) . . ?
C10 N2 Ru1 128.8(10) . . ?
C11 N2 Ru1 114.0(10) . . ?
C13 N3 Er1 151.9(11) . . ?
C14 N4 Er2 154.3(11) . . ?
C17 N7 C28 116.6(13) . . ?
C17 N7 Ru2 128.9(10) . . ?
C28 N7 Ru2 114.4(10) . . ?
C26 N8 C27 118.4(14) . . ?
C26 N8 Ru2 128.3(10) . . ?
C27 N8 Ru2 113.0(10) . . ?
C29 N9 Er2 155.8(11) . . ?
C30 N10 Er1 154.4(11) . . ?
C33 N13 C45 118.4(17) . . ?
C33 N13 Ru3 127.8(13) . . ?
C45 N13 Ru3 113.8(13) . . ?
C43 N14 C44 120(2) . . ?
C43 N14 Ru3 125.7(19) . . ?
C44 N14 Ru3 114.2(14) . . ?
C46 N15 Er2 177.0(13) . . ?
C52 N19 C50 116.4(12) . . ?
C52 N19 Er1 121.3(8) . . ?
C50 N19 Er1 122.2(9) . . ?
C55 N21 C54 115.4(11) . . ?
C55 N21 Er2 121.5(8) . . ?
C54 N21 Er2 123.1(9) . . ?
C55 N22 C56 114.9(12) . . ?
C55 N22 Er2 122.3(8) . 2 ?
C56 N22 Er2 122.8(9) . 2 ?
N22 C56 C53 122.7(14) . . ?
N22 C56 H56 118.7 . . ?
C53 C56 H56 118.7 . . ?
N20 C35 C51 118.2(14) . . ?
C52 N20 C35 119.2(13) . . ?
C52 N20 Er1 120.4(8) . 2_566 ?
C35 N20 Er1 120.2(10) . 2_566 ?
C52 N20 H35 120.4 . . ?
C35 N20 H35 120.4 . . ?
Er1 N20 H35 3.8 2_566 . ?
Er1 O1 H1B 106.5 . . ?
Er1 O1 H1C 134.5 . . ?
H1B O1 H1C 106.1 . . ?
Er1 O2 H2B 112.3 . . ?
Er1 O2 H2C 81.8 . . ?
H2B O2 H2C 93.3 . . ?
Er1 O3 H3B 126.3 . . ?
Er1 O3 H3C 104.8 . . ?
H3B O3 H3C 105.8 . . ?
Er1 O4 H4B 101.0 . . ?
Er1 O4 H4C 98.6 . . ?
H4B O4 H4C 115.7 . . ?
Er2 O5 H5B 129.5 . . ?
Er2 O5 H5C 127.8 . . ?
H5B O5 H5C 95.2 . . ?
Er2 O6 H6B 100.8 . . ?
Er2 O6 H6C 140.4 . . ?
H6B O6 H6C 115.3 . . ?
Er2 O7 H7B 100.1 . . ?
Er2 O7 H7C 113.9 . . ?
H7B O7 H7C 90.4 . . ?
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 O3 2.321(11) . ?
Er1 O1 2.332(10) . ?
Er1 O2 2.346(11) . ?
Er1 N3 2.348(12) . ?
Er1 N10 2.371(12) . ?
Er1 O4 2.389(10) . ?
Er1 N19 2.564(11) . ?
Er1 N20 2.581(12) 2_566 ?
Er1 H2C 2.3686 . ?
Er2 O6 2.314(11) . ?
Er2 N9 2.368(12) . ?
Er2 O5 2.374(8) . ?
Er2 N15 2.377(12) . ?
Er2 O7 2.383(9) . ?
Er2 N4 2.418(11) . ?
Er2 N22 2.536(11) 2 ?
Er2 N21 2.573(10) . ?
Ru1 C13 1.968(14) . ?
Ru1 C14 1.990(16) . ?
Ru1 C16 2.010(16) . ?
Ru1 C15 2.048(16) . ?
Ru1 N2 2.108(11) . ?
Ru1 N1 2.128(11) . ?
Ru2 C30 1.956(16) . ?
Ru2 C29 2.000(16) . ?
Ru2 C31 2.004(15) . ?
Ru2 C32 2.064(18) . ?
Ru2 N7 2.120(11) . ?
Ru2 N8 2.138(13) . ?
Ru3 C49 1.96(3) . ?
Ru3 C46 2.013(16) . ?
Ru3 C48 2.01(3) . ?
Ru3 C47 2.02(2) . ?
Ru3 N14 2.125(16) . ?
Ru3 N13 2.127(15) . ?
C1 N1 1.313(19) . ?
C1 C2 1.46(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.34(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(3) . ?
C4 C12 1.44(2) . ?
C5 C6 1.35(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.46(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.37(3) . ?
C7 C11 1.43(2) . ?
C8 C9 1.38(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(2) . ?
C9 H9 0.9500 . ?
C10 N2 1.326(19) . ?
C10 H10 0.9500 . ?
C11 N2 1.355(17) . ?
C11 C12 1.44(2) . ?
C12 N1 1.360(19) . ?
C13 N3 1.146(17) . ?
C14 N4 1.158(18) . ?
C15 N5 1.159(18) . ?
C16 N6 1.174(19) . ?
C17 N7 1.343(19) . ?
C17 C18 1.40(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.37(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.40(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.41(3) . ?
C20 C28 1.42(2) . ?
C21 C22 1.33(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.42(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.41(2) . ?
C23 C27 1.42(2) . ?
C24 C25 1.37(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.40(2) . ?
C25 H25 0.9500 . ?
C26 N8 1.332(19) . ?
C26 H26 0.9500 . ?
C27 N8 1.369(18) . ?
C27 C28 1.41(2) . ?
C28 N7 1.355(19) . ?
C29 N9 1.147(18) . ?
C30 N10 1.186(18) . ?
C31 N11 1.162(19) . ?
C32 N12 1.148(19) . ?
C33 N13 1.33(2) . ?
C33 C34 1.41(3) . ?
C33 H33 0.9500 . ?
C34 C36 1.38(3) . ?
C34 H34 0.9500 . ?
C36 C37 1.35(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.41(4) . ?
C37 C45 1.41(3) . ?
C38 C39 1.31(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.42(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.36(5) . ?
C40 C44 1.41(3) . ?
C41 C42 1.37(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.42(4) . ?
C42 H42 0.9500 . ?
C43 N14 1.37(3) . ?
C43 H43 0.9500 . ?
C44 N14 1.38(3) . ?
C44 C45 1.41(3) . ?
C45 N13 1.36(2) . ?
C46 N15 1.142(18) . ?
C47 N16 1.14(2) . ?
C48 N17 1.19(3) . ?
C49 N18 1.18(3) . ?
C50 N19 1.352(16) . ?
C50 C51 1.36(2) . ?
C50 H50 0.9500 . ?
C51 C35 1.38(2) . ?
C51 H51 0.9500 . ?
C52 N20 1.306(17) . ?
C52 N19 1.319(17) . ?
C52 C52 1.50(2) 2_566 ?
C53 C54 1.359(19) . ?
C53 C56 1.38(2) . ?
C53 H53 0.9500 . ?
C54 N21 1.347(15) . ?
C54 H54 0.9500 . ?
C55 N22 1.325(17) . ?
C55 N21 1.343(17) . ?
C55 C55 1.49(2) 2 ?
N22 C56 1.371(16) . ?
N22 Er2 2.536(11) 2 ?
C56 H56 0.9500 . ?
C35 N20 1.363(17) . ?
N20 Er1 2.581(12) 2_566 ?
N20 H35 0.8800 . ?
O1 H1B 0.8504 . ?
O1 H1C 0.8503 . ?
O2 H2B 0.8501 . ?
O2 H2C 0.8000 . ?
O3 H3B 0.8500 . ?
O3 H3C 0.8499 . ?
O4 H4B 0.8438 . ?
O4 H4C 0.8499 . ?
O5 H5B 0.8501 . ?
O5 H5C 0.8505 . ?
O6 H6B 0.8693 . ?
O6 H6C 0.8499 . ?
O7 H7B 0.8500 . ?
O7 H7C 0.8500 . ?
O20 O20' 1.44(7) . ?
