#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005444.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_7005444
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 Er2 N22 O20 Ru3'
_chemical_formula_weight         2211.31
_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                   25.548(3)
_cell_length_b                   26.416(3)
_cell_length_c                   11.7932(11)
_cell_measurement_temperature    150(2)
_cell_volume                     7958.9(15)
_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      150(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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            130827
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_T_max  0.6395
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.730
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0405
_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)+(0.0558P)²+59.3828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                6638
_reflns_number_total             7012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702235b.txt
_cod_data_source_block           imw419m
_cod_original_cell_volume        7958.7(13)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7005444
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
Er1 Er 0.639793(9) 0.279301(9) 0.329089(19) 0.01285(10) Uani 1 1 d . . .
Ru1 Ru 0.5000 0.13365(2) 0.2500 0.01253(14) Uani 1 2 d S . .
Ru2 Ru 0.755488(16) 0.381519(15) 0.00726(3) 0.01198(11) Uani 1 1 d . . .
C1 C 0.5422(2) 0.2858(2) 0.1261(5) 0.0195(11) Uani 1 1 d . . .
H1 H 0.5433 0.2501 0.1343 0.023 Uiso 1 1 calc R . .
C2 C 0.5125(2) 0.3064(2) 0.0377(5) 0.0238(12) Uani 1 1 d . . .
H2 H 0.4935 0.2848 -0.0119 0.029 Uiso 1 1 calc R . .
C3 C 0.5110(2) 0.3574(2) 0.0230(5) 0.0251(13) Uani 1 1 d . . .
H3 H 0.4921 0.3716 -0.0386 0.030 Uiso 1 1 calc R . .
C4 C 0.5376(2) 0.3891(2) 0.0996(5) 0.0213(12) Uani 1 1 d . . .
C5 C 0.5357(2) 0.4430(2) 0.0935(5) 0.0261(13) Uani 1 1 d . . .
H5 H 0.5195 0.4586 0.0300 0.031 Uiso 1 1 calc R . .
C6 C 0.5562(2) 0.4723(2) 0.1754(5) 0.0270(14) Uani 1 1 d . . .
H6 H 0.5538 0.5081 0.1703 0.032 Uiso 1 1 calc R . .
C7 C 0.5820(2) 0.4492(2) 0.2710(5) 0.0222(12) Uani 1 1 d . . .
C8 C 0.5999(2) 0.4776(2) 0.3639(5) 0.0257(13) Uani 1 1 d . . .
H8 H 0.5951 0.5133 0.3659 0.031 Uiso 1 1 calc R . .
C9 C 0.6242(2) 0.4533(2) 0.4513(5) 0.0254(13) Uani 1 1 d . . .
H9 H 0.6355 0.4717 0.5161 0.030 Uiso 1 1 calc R . .
C10 C 0.6323(2) 0.4010(2) 0.4445(5) 0.0224(12) Uani 1 1 d . . .
H10 H 0.6513 0.3850 0.5038 0.027 Uiso 1 1 calc R . .
C11 C 0.5887(2) 0.3964(2) 0.2754(5) 0.0175(11) Uani 1 1 d . . .
C12 C 0.5650(2) 0.3652(2) 0.1884(5) 0.0187(11) Uani 1 1 d . . .
C13 C 0.7114(2) 0.4641(2) 0.1728(4) 0.0178(11) Uani 1 1 d . . .
H13 H 0.6964 0.4370 0.2149 0.021 Uiso 1 1 calc R . .
C14 C 0.7045(2) 0.5135(2) 0.2113(5) 0.0190(11) Uani 1 1 d . . .
H14 H 0.6852 0.5196 0.2788 0.023 Uiso 1 1 calc R . .
C15 C 0.7254(2) 0.5533(2) 0.1526(5) 0.0204(12) Uani 1 1 d . . .
H15 H 0.7206 0.5870 0.1788 0.024 Uiso 1 1 calc R . .
C16 C 0.7542(2) 0.5439(2) 0.0530(4) 0.0163(11) Uani 1 1 d . . .
C17 C 0.7796(2) 0.5827(2) -0.0119(5) 0.0220(12) Uani 1 1 d . . .
H17 H 0.7767 0.6170 0.0114 0.026 Uiso 1 1 calc R . .
C18 C 0.8075(2) 0.5712(2) -0.1055(5) 0.0212(12) Uani 1 1 d . . .
H18 H 0.8236 0.5977 -0.1476 0.025 Uiso 1 1 calc R . .
C19 C 0.8133(2) 0.5198(2) -0.1424(4) 0.0164(11) Uani 1 1 d . . .
C20 C 0.8431(2) 0.5059(2) -0.2376(4) 0.0182(11) Uani 1 1 d . . .
H20 H 0.8592 0.5311 -0.2833 0.022 Uiso 1 1 calc R . .
C21 C 0.8487(2) 0.4557(2) -0.2638(4) 0.0178(11) Uani 1 1 d . . .
H21 H 0.8687 0.4458 -0.3280 0.021 Uiso 1 1 calc R . .
C22 C 0.8247(2) 0.4191(2) -0.1952(4) 0.0158(11) Uani 1 1 d . . .
H22 H 0.8298 0.3844 -0.2133 0.019 Uiso 1 1 calc R . .
C23 C 0.7899(2) 0.4806(2) -0.0797(4) 0.0142(10) Uani 1 1 d . . .
C24 C 0.75958(19) 0.4929(2) 0.0198(4) 0.0139(10) Uani 1 1 d . . .
C25 C 0.6867(2) 0.3838(2) -0.0827(5) 0.0237(13) Uani 1 1 d . . .
C26 C 0.8226(2) 0.37602(19) 0.0991(4) 0.0166(11) Uani 1 1 d . . .
C27 C 0.7819(2) 0.3205(2) -0.0722(4) 0.0157(11) Uani 1 1 d . . .
C28 C 0.7157(2) 0.34325(19) 0.1224(4) 0.0156(11) Uani 1 1 d . . .
C29 C 0.5626(2) 0.0724(2) 0.4318(4) 0.0173(11) Uani 1 1 d . . .
H29 H 0.5738 0.1041 0.4611 0.021 Uiso 1 1 calc R . .
C30 C 0.5776(2) 0.0279(2) 0.4874(5) 0.0211(12) Uani 1 1 d . . .
H30 H 0.5984 0.0300 0.5540 0.025 Uiso 1 1 calc R . .
C31 C 0.5628(2) -0.0185(2) 0.4472(5) 0.0212(12) Uani 1 1 d . . .
H31 H 0.5732 -0.0486 0.4853 0.025 Uiso 1 1 calc R . .
C32 C 0.5318(2) -0.0211(2) 0.3483(5) 0.0185(11) Uani 1 1 d . . .
C33 C 0.5152(2) -0.0678(2) 0.2969(5) 0.0235(12) Uani 1 1 d . . .
H33A H 0.5258 -0.0991 0.3294 0.028 Uiso 1 1 calc R . .
C34 C 0.5169(2) 0.02503(19) 0.2981(5) 0.0144(10) Uani 1 1 d . . .
C35 C 0.5430(2) 0.1865(2) 0.3228(4) 0.0136(11) Uani 1 1 d . . .
C36 C 0.5559(2) 0.13623(19) 0.1264(5) 0.0173(11) Uani 1 1 d . . .
N1 N 0.56889(18) 0.31421(17) 0.1992(4) 0.0181(10) Uani 1 1 d . . .
N2 N 0.61499(18) 0.37243(18) 0.3599(4) 0.0185(10) Uani 1 1 d . . .
N3 N 0.73846(17) 0.45334(17) 0.0783(4) 0.0147(9) Uani 1 1 d . . .
N4 N 0.79509(17) 0.43066(16) -0.1062(4) 0.0145(9) Uani 1 1 d . . .
N5 N 0.86149(19) 0.37104(19) 0.1498(4) 0.0203(10) Uani 1 1 d . . .
N6 N 0.6460(2) 0.3835(2) -0.1257(6) 0.0446(17) Uani 1 1 d . . .
N8 N 0.69040(18) 0.32313(18) 0.1906(4) 0.0173(10) Uani 1 1 d . . .
N9 N 0.53270(17) 0.07133(17) 0.3379(3) 0.0143(9) Uani 1 1 d . . .
N10 N 0.57201(19) 0.21828(17) 0.3519(4) 0.0192(10) Uani 1 1 d . . .
N11 N 0.80378(19) 0.28852(18) -0.1206(4) 0.0201(10) Uani 1 1 d . . .
N12 N 0.58796(19) 0.14149(18) 0.0572(4) 0.0216(10) Uani 1 1 d . . .
O1W O 0.61531(17) 0.28134(15) 0.5206(3) 0.0244(9) Uani 1 1 d . . .
H1B H 0.6077 0.3125 0.5281 0.029 Uiso 1 1 d R . .
H1C H 0.6011 0.2573 0.5573 0.029 Uiso 1 1 d R . .
O2W O 0.71293(14) 0.31438(14) 0.4246(3) 0.0175(8) Uani 1 1 d . . .
H2B H 0.7395 0.3114 0.3818 0.021 Uiso 1 1 d R . .
H2C H 0.7229 0.3009 0.4864 0.021 Uiso 1 1 d R . .
O3W O 0.64671(15) 0.22845(15) 0.1580(3) 0.0176(8) Uani 1 1 d . . .
H3B H 0.6307 0.2002 0.1592 0.021 Uiso 1 1 d R . .
H3C H 0.6451 0.2510 0.1068 0.021 Uiso 1 1 d R . .
O4W O 0.56227(15) 0.20641(15) 0.6439(3) 0.0214(8) Uani 1 1 d . . .
H4B H 0.5801 0.1807 0.6246 0.026 Uiso 1 1 d R . .
H4C H 0.5567 0.2081 0.7149 0.026 Uiso 1 1 d R . .
O5W O 0.5678(7) 0.3645(5) 0.7018(13) 0.086(4) Uani 0.50 1 d PU A 1
O5W' O 0.5462(6) 0.4060(5) 0.7435(12) 0.082(4) Uani 0.50 1 d PU B 2
O6W O 0.45213(16) 0.20708(16) 0.6195(4) 0.0270(9) Uani 1 1 d . . .
H6B H 0.4852 0.2107 0.6229 0.032 Uiso 1 1 d R . .
H6C H 0.4415 0.1822 0.5799 0.032 Uiso 1 1 d R . .
O7W O 0.36507(15) 0.26804(16) 0.5596(3) 0.0225(9) Uani 1 1 d . . .
H7B H 0.3593 0.2993 0.5673 0.027 Uiso 1 1 d R . .
H7C H 0.3930 0.2547 0.5852 0.027 Uiso 1 1 d R . .
O8W O 0.69826(16) 0.20681(16) 0.7989(4) 0.0260(9) Uani 1 1 d . . .
H8B H 0.6811 0.1857 0.7591 0.031 Uiso 1 1 d R . .
H8C H 0.6760 0.2249 0.8337 0.031 Uiso 1 1 d R . .
O9W O 0.7397(3) 0.2774(2) 0.6374(5) 0.0567(16) Uani 1 1 d . . .
H9C H 0.7707 0.2891 0.6391 0.068 Uiso 1 1 d R . .
H9BB H 0.7024 0.2966 0.6666 0.068 Uiso 1 1 d R . .
O10W O 0.6588(3) 0.3357(3) 0.6722(5) 0.0661(18) Uani 1 1 d . . .
H10B H 0.6868 0.3528 0.6652 0.079 Uiso 1 1 d R . .
H10C H 0.6492 0.3493 0.7341 0.079 Uiso 1 1 d R . .
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
O1W Er1 O2W 75.13(14) . . ?
O1W Er1 N11 86.48(15) . 2_655 ?
O2W Er1 N11 72.40(14) . 2_655 ?
O1W Er1 N10 73.31(15) . . ?
O2W Er1 N10 141.66(14) . . ?
N11 Er1 N10 84.41(16) 2_655 . ?
O1W Er1 N8 142.55(15) . . ?
O2W Er1 N8 73.03(14) . . ?
N11 Er1 N8 102.03(16) 2_655 . ?
N10 Er1 N8 143.20(15) . . ?
O1W Er1 O3W 146.30(14) . . ?
O2W Er1 O3W 123.59(13) . . ?
N11 Er1 O3W 75.30(15) 2_655 . ?
N10 Er1 O3W 76.84(14) . . ?
N8 Er1 O3W 70.13(14) . . ?
O1W Er1 N1 112.43(15) . . ?
O2W Er1 N1 134.86(14) . . ?
N11 Er1 N1 148.84(15) 2_655 . ?
N10 Er1 N1 78.21(15) . . ?
N8 Er1 N1 78.32(15) . . ?
O3W Er1 N1 75.67(14) . . ?
O1W Er1 N2 77.04(14) . . ?
O2W Er1 N2 75.68(14) . . ?
N11 Er1 N2 146.90(15) 2_655 . ?
N10 Er1 N2 116.97(15) . . ?
N8 Er1 N2 76.41(15) . . ?
O3W Er1 N2 131.70(14) . . ?
N1 Er1 N2 64.02(15) . . ?
C35 Ru1 C35 89.9(3) . 3_655 ?
C35 Ru1 C36 93.2(2) . 3_655 ?
C35 Ru1 C36 84.1(2) 3_655 3_655 ?
C35 Ru1 C36 84.1(2) . . ?
C35 Ru1 C36 93.2(2) 3_655 . ?
C36 Ru1 C36 176.2(3) 3_655 . ?
C35 Ru1 N9 169.38(19) . 3_655 ?
C35 Ru1 N9 96.75(19) 3_655 3_655 ?
C36 Ru1 N9 95.73(18) 3_655 3_655 ?
C36 Ru1 N9 87.26(18) . 3_655 ?
C35 Ru1 N9 96.75(19) . . ?
C35 Ru1 N9 169.38(19) 3_655 . ?
C36 Ru1 N9 87.26(18) 3_655 . ?
C36 Ru1 N9 95.73(18) . . ?
N9 Ru1 N9 77.9(2) 3_655 . ?
C28 Ru2 C27 94.8(2) . . ?
C28 Ru2 C26 91.8(2) . . ?
C27 Ru2 C26 84.7(2) . . ?
C28 Ru2 C25 86.0(2) . . ?
C27 Ru2 C25 94.0(2) . . ?
C26 Ru2 C25 177.3(2) . . ?
C28 Ru2 N3 94.66(19) . . ?
C27 Ru2 N3 169.88(19) . . ?
C26 Ru2 N3 91.52(18) . . ?
C25 Ru2 N3 90.1(2) . . ?
C28 Ru2 N4 173.07(19) . . ?
C27 Ru2 N4 92.11(19) . . ?
C26 Ru2 N4 88.70(18) . . ?
C25 Ru2 N4 93.67(19) . . ?
N3 Ru2 N4 78.41(16) . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C12 116.8(5) . . ?
C3 C4 C5 123.0(5) . . ?
C12 C4 C5 120.1(5) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C11 117.5(5) . . ?
C8 C7 C6 122.2(6) . . ?
C11 C7 C6 120.3(5) . . ?
C9 C8 C7 119.1(6) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.3(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 123.7(6) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C11 C7 123.4(5) . . ?
N2 C11 C12 117.3(5) . . ?
C7 C11 C12 119.2(5) . . ?
N1 C12 C4 123.5(5) . . ?
N1 C12 C11 118.0(5) . . ?
C4 C12 C11 118.5(5) . . ?
N3 C13 C14 122.2(5) . . ?
N3 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C24 116.8(5) . . ?
C15 C16 C17 123.7(5) . . ?
C24 C16 C17 119.4(5) . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.1(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C23 117.3(5) . . ?
C20 C19 C18 123.2(5) . . ?
C23 C19 C18 119.5(5) . . ?
C21 C20 C19 119.4(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N4 C22 C21 123.1(5) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N4 C23 C19 123.4(5) . . ?
N4 C23 C24 117.1(5) . . ?
C19 C23 C24 119.5(5) . . ?
N3 C24 C16 123.6(5) . . ?
N3 C24 C23 116.9(5) . . ?
C16 C24 C23 119.5(5) . . ?
N6 C25 Ru2 174.4(6) . . ?
N5 C26 Ru2 177.3(5) . . ?
N11 C27 Ru2 170.5(5) . . ?
N8 C28 Ru2 176.0(5) . . ?
N9 C29 C30 121.6(5) . . ?
N9 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.0(5) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C34 C32 C31 117.3(5) . . ?
C34 C32 C33 119.1(5) . . ?
C31 C32 C33 123.7(5) . . ?
C33 C33 C32 120.9(3) 3_655 . ?
C33 C33 H33A 119.5 3_655 . ?
C32 C33 H33A 119.5 . . ?
N9 C34 C32 123.3(5) . . ?
N9 C34 C34 116.8(3) . 3_655 ?
C32 C34 C34 119.9(3) . 3_655 ?
N10 C35 Ru1 170.8(4) . . ?
N12 C36 Ru1 175.0(5) . . ?
C1 N1 C12 117.5(5) . . ?
C1 N1 Er1 123.4(4) . . ?
C12 N1 Er1 117.9(4) . . ?
C10 N2 C11 116.8(5) . . ?
C10 N2 Er1 124.7(4) . . ?
C11 N2 Er1 117.8(4) . . ?
C13 N3 C24 117.6(5) . . ?
C13 N3 Ru2 128.5(4) . . ?
C24 N3 Ru2 113.9(3) . . ?
C22 N4 C23 117.3(4) . . ?
C22 N4 Ru2 129.0(4) . . ?
C23 N4 Ru2 113.7(3) . . ?
C28 N8 Er1 178.1(4) . . ?
C29 N9 C34 117.9(5) . . ?
C29 N9 Ru1 127.6(4) . . ?
C34 N9 Ru1 114.2(3) . . ?
C35 N10 Er1 155.8(4) . . ?
C27 N11 Er1 164.3(4) . 2_654 ?
Er1 O1W H1B 100.6 . . ?
Er1 O1W H1C 125.9 . . ?
H1B O1W H1C 125.0 . . ?
Er1 O2W H2B 108.1 . . ?
Er1 O2W H2C 118.6 . . ?
H2B O2W H2C 103.4 . . ?
Er1 O3W H3B 115.9 . . ?
Er1 O3W H3C 101.4 . . ?
H3B O3W H3C 127.2 . . ?
H4B O4W H4C 113.3 . . ?
H6B O6W H6C 115.5 . . ?
H7B O7W H7C 120.9 . . ?
H8B O8W H8C 106.8 . . ?
H9C O9W H9BB 127.8 . . ?
H10B O10W H10C 95.9 . . ?
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 O1W 2.344(4) . ?
Er1 O2W 2.370(4) . ?
Er1 N11 2.375(5) 2_655 ?
Er1 N10 2.381(5) . ?
Er1 N8 2.383(4) . ?
Er1 O3W 2.430(4) . ?
Er1 N1 2.545(5) . ?
Er1 N2 2.566(5) . ?
Ru1 C35 1.974(5) . ?
Ru1 C35 1.974(5) 3_655 ?
Ru1 C36 2.041(6) 3_655 ?
Ru1 C36 2.041(6) . ?
Ru1 N9 2.117(4) 3_655 ?
Ru1 N9 2.117(4) . ?
Ru2 C28 1.974(5) . ?
Ru2 C27 1.982(5) . ?
Ru2 C26 2.034(6) . ?
Ru2 C25 2.053(6) . ?
Ru2 N3 2.119(4) . ?
Ru2 N4 2.121(4) . ?
C1 N1 1.331(7) . ?
C1 C2 1.399(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.360(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(9) . ?
C3 H3 0.9500 . ?
C4 C12 1.409(8) . ?
C4 C5 1.428(8) . ?
C5 C6 1.344(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(9) . ?
C7 C11 1.406(8) . ?
C8 C9 1.364(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(8) . ?
C9 H9 0.9500 . ?
C10 N2 1.327(8) . ?
C10 H10 0.9500 . ?
C11 N2 1.358(7) . ?
C11 C12 1.450(8) . ?
C12 N1 1.355(7) . ?
C13 N3 1.342(7) . ?
C13 C14 1.395(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(8) . ?
C15 H15 0.9500 . ?
C16 C24 1.409(7) . ?
C16 C17 1.434(8) . ?
C17 C18 1.349(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.434(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(8) . ?
C19 C23 1.406(7) . ?
C20 C21 1.368(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(8) . ?
C21 H21 0.9500 . ?
C22 N4 1.330(7) . ?
C22 H22 0.9500 . ?
C23 N4 1.363(7) . ?
C23 C24 1.442(7) . ?
C24 N3 1.363(7) . ?
C25 N6 1.159(8) . ?
C26 N5 1.166(7) . ?
C27 N11 1.164(7) . ?
C28 N8 1.162(7) . ?
C29 N9 1.345(7) . ?
C29 C30 1.399(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.411(8) . ?
C31 H31 0.9500 . ?
C32 C34 1.407(7) . ?
C32 C33 1.440(8) . ?
C33 C33 1.352(12) 3_655 ?
C33 H33A 0.9500 . ?
C34 N9 1.371(7) . ?
C34 C34 1.426(11) 3_655 ?
C35 N10 1.170(7) . ?
C36 N12 1.165(7) . ?
N11 Er1 2.375(5) 2_654 ?
O1W H1B 0.8500 . ?
O1W H1C 0.8501 . ?
O2W H2B 0.8501 . ?
O2W H2C 0.8501 . ?
O3W H3B 0.8500 . ?
O3W H3C 0.8502 . ?
O4W H4B 0.8501 . ?
O4W H4C 0.8500 . ?
O6W H6B 0.8499 . ?
O6W H6C 0.8500 . ?
O7W H7B 0.8447 . ?
O7W H7C 0.8506 . ?
O8W H8B 0.8500 . ?
O8W H8C 0.8500 . ?
O9W H9C 0.8499 . ?
O9W H9BB 1.1324 . ?
O10W H10B 0.8498 . ?
O10W H10C 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1B N2 0.85 2.55 3.063(6) 120.3 .
O1W H1C O4W 0.85 1.96 2.805(6) 174.2 .
O2W H2B O8W 0.85 1.93 2.768(6) 169.5 2_654
O2W H2C O9W 0.85 1.93 2.778(7) 171.9 .
O3W H3B N12 0.85 2.25 2.991(6) 146.1 .
O3W H3C O7W 0.85 2.03 2.788(5) 148.1 3_655
O4W H4B N5 0.85 2.04 2.826(6) 152.5 2_655
O4W H4C O6W 0.85 1.97 2.815(6) 175.2 3_656
O6W H6B O4W 0.85 1.99 2.829(6) 169.4 .
O6W H6C N12 0.85 2.08 2.896(6) 160.2 3_655
O7W H7B N6 0.84 2.33 3.161(7) 167.2 3_655
O7W H7C O6W 0.85 2.01 2.835(6) 164.2 .
O8W H8B N5 0.85 2.26 3.106(6) 177.7 2_655
O8W H8C O7W 0.85 1.99 2.832(6) 168.1 3_656
O9W H9C O3W 0.85 2.17 2.916(8) 146.1 2_655
O10W H10B O9W 0.85 2.43 2.610(10) 92.7 .
O10W H10C N6 0.85 1.89 2.717(10) 165.5 1_556
