#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/16/1501649.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_1501649
loop_
_publ_author_name
'Chow, Cheuk-Fai'
'Kong, Hoi-Kuan'
'Leung, Shu-Wai'
'Chiu, Brenda K. W.'
'Koo, Chi-Kin'
'Lei, Elva N. Y.'
'Lam, Michael H. W.'
'Wong, Wing-Tak'
'Wong, Wai-Yeung'
_publ_section_title
;
 Heterobimetallic Ru(II)-Eu(III) complex as chemodosimeter for selective
 biogenic amine odorants detection in fish sample.
;
_journal_issue                   1
_journal_name_full               'Analytical chemistry'
_journal_page_first              289
_journal_page_last               296
_journal_paper_doi               10.1021/ac102393f
_journal_volume                  83
_journal_year                    2011
_chemical_formula_moiety         'C44 H56 Eu N12 O4 Ru2, K, 8(H2O) '
_chemical_formula_sum            'C44 H72 Eu K N12 O12 Ru2'
_chemical_formula_weight         1354.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.45(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.516(2)
_cell_length_b                   13.136(3)
_cell_length_c                   42.764(9)
_cell_measurement_reflns_used    37259
_cell_measurement_temperature    303(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     5890(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SAINT & CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.9756
_diffrn_measured_fraction_theta_max 0.9756
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            27704
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2744.00
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.47
_refine_diff_density_min         -3.08
_refine_ls_extinction_coef       281.2(20)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     685
_refine_ls_number_reflns         5964
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0002Fo² + 1.0000σ(Fo²) + 0.0350]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                4933
_reflns_number_total             13852
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ac102393f_si_002.cif
_cod_data_source_block           '_wt1033w'
_cod_original_cell_volume        5889.5(21)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C44 H72 Eu K N12 O12 Ru2 '
_cod_database_code               1501649
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x+1/2,-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
Eu(1) Eu 0.89017(12) 0.30861(7) 0.25710(3) 0.0248(3) Uani 1.00 1 d
Ru(1) Ru 0.8270(2) 0.6260(1) 0.34137(4) 0.0272(5) Uani 1.00 1 d
Ru(2) Ru 0.9373(2) 0.6297(1) 0.17289(4) 0.0257(5) Uani 1.00 1 d
K(1) K 1.0225(6) 0.6543(5) 0.2645(1) 0.059(2) Uani 1.00 1 d
O(1) O 0.957(2) 0.2436(13) 0.3108(4) 0.054(6) Uani 1.00 1 d
O(2) O 0.869(2) 0.1234(11) 0.2568(5) 0.067(6) Uani 1.00 1 d
O(3) O 1.013(2) 0.2406(13) 0.2145(4) 0.056(6) Uani 1.00 1 d
O(4) O 1.113(1) 0.3387(10) 0.2692(4) 0.038(5) Uani 1.00 1 d
O(5) O 1.229(2) 0.519(2) 0.2713(5) 0.084(8) Uani 1.00 1 d
O(6) O 1.235(2) 0.783(2) 0.2935(5) 0.072(7) Uani 1.00 1 d
O(7) O 0.915(2) 0.977(2) 0.3064(6) 0.089(8) Uani 1.00 1 d
O(8) O 0.167(2) 0.987(2) 0.2914(7) 0.127(11) Uani 1.00 1 d
O(9) O 0.279(2) 0.503(1) 0.3383(5) 0.073(7) Uani 1.00 1 d
O(10) O 0.179(2) 0.303(1) 0.3460(4) 0.059(6) Uani 1.00 1 d
O(11) O 0.081(2) 0.174(2) 0.3967(5) 0.084(8) Uani 1.00 1 d
O(12) O 0.522(3) 0.471(2) 0.2773(6) 0.111(10) Uani 1.00 1 d
N(1) N 1.123(2) 0.675(2) 0.3430(6) 0.061(8) Uani 1.00 1 d
N(2) N 0.532(2) 0.584(2) 0.3387(6) 0.061(8) Uani 1.00 1 d
N(3) N 0.877(2) 0.458(2) 0.2911(5) 0.047(7) Uani 1.00 1 d
N(4) N 0.722(2) 0.283(1) 0.2132(5) 0.043(6) Uani 1.00 1 d
N(5) N 0.690(2) 0.280(1) 0.2826(4) 0.044(7) Uani 1.00 1 d
N(6) N 0.908(2) 0.460(2) 0.2236(5) 0.042(7) Uani 1.00 1 d
N(7) N 1.205(2) 0.692(2) 0.2070(5) 0.059(7) Uani 1.00 1 d
N(8) N 0.658(2) 0.601(2) 0.1383(5) 0.051(7) Uani 1.00 1 d
N(9) N 0.798(2) 0.724(1) 0.3788(4) 0.033(6) Uani 1.00 1 d
N(10) N 0.852(2) 0.532(1) 0.3808(4) 0.032(5) Uani 1.00 1 d
N(11) N 1.032(2) 0.5361(12) 0.1418(4) 0.028(5) Uani 1.00 1 d
N(12) N 0.980(2) 0.729(1) 0.1366(4) 0.035(6) Uani 1.00 1 d
C(1) C 1.018(2) 0.658(1) 0.3432(5) 0.028(6) Uani 1.00 1 d
C(2) C 0.640(2) 0.597(2) 0.3391(5) 0.031(6) Uani 1.00 1 d
C(3) C 0.856(2) 0.521(2) 0.3095(5) 0.034(7) Uani 1.00 1 d
C(4) C 0.797(2) 0.722(2) 0.3075(5) 0.027(6) Uani 1.00 1 d
C(5) C 0.858(2) 0.725(2) 0.2001(5) 0.031(6) Uani 1.00 1 d
C(6) C 0.915(2) 0.523(2) 0.2046(5) 0.026(6) Uani 1.00 1 d
C(7) C 1.109(2) 0.666(1) 0.1951(5) 0.028(6) Uani 1.00 1 d
C(8) C 0.760(3) 0.607(2) 0.1495(6) 0.039(7) Uani 1.00 1 d
C(9) C 0.769(2) 0.825(2) 0.3766(6) 0.042(7) Uani 1.00 1 d
C(10) C 0.744(2) 0.883(2) 0.4027(5) 0.035(7) Uani 1.00 1 d
C(11) C 0.744(2) 0.840(2) 0.4310(5) 0.033(7) Uani 1.00 1 d
C(12) C 0.774(2) 0.739(2) 0.4338(5) 0.038(7) Uani 1.00 1 d
C(13) C 0.799(2) 0.681(2) 0.4072(5) 0.031(6) Uani 1.00 1 d
C(14) C 0.830(2) 0.570(2) 0.4087(5) 0.031(6) Uani 1.00 1 d
C(15) C 0.834(2) 0.514(2) 0.4363(5) 0.035(7) Uani 1.00 1 d
C(16) C 0.858(2) 0.410(2) 0.4359(6) 0.041(7) Uani 1.00 1 d
C(17) C 0.883(2) 0.370(2) 0.4072(6) 0.044(8) Uani 1.00 1 d
C(18) C 0.884(2) 0.432(2) 0.3811(6) 0.043(7) Uani 1.00 1 d
C(19) C 0.724(3) 0.909(2) 0.4598(7) 0.050(9) Uani 1.00 1 d
C(20) C 0.630(3) 0.992(2) 0.4524(7) 0.087(12) Uani 1.00 1 d
C(21) C 0.848(3) 0.960(3) 0.4707(8) 0.11(2) Uani 1.00 1 d
C(22) C 0.684(4) 0.847(3) 0.4860(9) 0.12(1) Uiso 1.00 1 d
C(23) C 0.859(3) 0.342(2) 0.4649(7) 0.057(9) Uani 1.00 1 d
C(24) C 0.818(4) 0.395(3) 0.4925(8) 0.12(2) Uani 1.00 1 d
C(25) C 0.990(3) 0.296(3) 0.4720(8) 0.102(12) Uiso 1.00 1 d
C(26) C 0.765(4) 0.259(3) 0.4577(8) 0.11(2) Uani 1.00 1 d
C(27) C 1.062(2) 0.436(2) 0.1461(6) 0.047(8) Uani 1.00 1 d
C(28) C 1.133(2) 0.383(2) 0.1268(6) 0.047(8) Uani 1.00 1 d
C(29) C 1.191(2) 0.430(2) 0.1027(5) 0.035(7) Uani 1.00 1 d
C(30) C 1.161(2) 0.533(2) 0.0978(5) 0.025(5) Uiso 1.00 1 d
C(31) C 1.085(2) 0.582(2) 0.1182(5) 0.029(6) Uani 1.00 1 d
C(32) C 1.054(2) 0.693(2) 0.1145(5) 0.026(5) Uani 1.00 1 d
C(33) C 1.096(2) 0.755(2) 0.0913(5) 0.029(6) Uani 1.00 1 d
C(34) C 1.062(2) 0.858(2) 0.0888(5) 0.038(7) Uani 1.00 1 d
C(35) C 0.983(2) 0.892(2) 0.1111(5) 0.041(8) Uani 1.00 1 d
C(36) C 0.945(2) 0.827(2) 0.1344(5) 0.039(7) Uani 1.00 1 d
C(37) C 1.278(3) 0.374(2) 0.0818(6) 0.054(9) Uani 1.00 1 d
C(38) C 1.412(3) 0.379(2) 0.0988(8) 0.091(13) Uani 1.00 1 d
C(39) C 1.242(3) 0.264(2) 0.0779(7) 0.073(11) Uani 1.00 1 d
C(40) C 1.281(3) 0.423(2) 0.0496(6) 0.080(12) Uani 1.00 1 d
C(41) C 1.118(3) 0.924(2) 0.0647(6) 0.047(8) Uani 1.00 1 d
C(42) C 1.119(4) 0.874(2) 0.0333(6) 0.097(13) Uani 1.00 1 d
C(43) C 1.042(3) 1.024(2) 0.0595(7) 0.076(11) Uani 1.00 1 d
C(44) C 1.255(3) 0.954(2) 0.0766(7) 0.071(11) Uani 1.00 1 d
H(1) H 0.766(2) 0.857(2) 0.3566(6) 0.050(8) Uiso 1.00 1 c
H(2) H 0.727(2) 0.954(2) 0.4002(5) 0.042(7) Uiso 1.00 1 c
H(3) H 0.778(2) 0.707(2) 0.4538(5) 0.045(7) Uiso 1.00 1 c
H(4) H 0.821(2) 0.547(2) 0.4555(5) 0.042(7) Uiso 1.00 1 c
H(5) H 0.901(2) 0.299(2) 0.4053(6) 0.053(8) Uiso 1.00 1 c
H(6) H 0.909(2) 0.403(2) 0.3622(6) 0.052(8) Uiso 1.00 1 c
H(7) H 0.602(3) 1.019(2) 0.4714(7) 0.10(1) Uiso 1.00 1 c
H(8) H 0.669(3) 1.045(2) 0.4414(7) 0.10(1) Uiso 1.00 1 c
H(9) H 0.559(3) 0.966(2) 0.4399(7) 0.10(1) Uiso 1.00 1 c
H(10) H 0.912(3) 0.910(3) 0.4758(8) 0.13(2) Uiso 1.00 1 c
H(11) H 0.875(3) 1.002(3) 0.4544(8) 0.13(2) Uiso 1.00 1 c
H(12) H 0.837(3) 1.000(3) 0.4887(8) 0.13(2) Uiso 1.00 1 c
H(13) H 0.705(4) 0.881(3) 0.5052(9) 0.14(2) Uiso 1.00 1 c
H(14) H 0.594(4) 0.836(3) 0.4833(9) 0.14(2) Uiso 1.00 1 c
H(15) H 0.726(4) 0.783(3) 0.4862(9) 0.14(2) Uiso 1.00 1 c
H(16) H 0.853(4) 0.462(3) 0.4932(8) 0.14(2) Uiso 1.00 1 c
H(17) H 0.728(4) 0.399(3) 0.4912(8) 0.14(2) Uiso 1.00 1 c
H(18) H 0.847(4) 0.359(3) 0.5110(8) 0.14(2) Uiso 1.00 1 c
H(19) H 0.988(3) 0.251(3) 0.4895(8) 0.12(1) Uiso 1.00 1 c
H(20) H 1.012(3) 0.258(3) 0.4542(8) 0.12(1) Uiso 1.00 1 c
H(21) H 1.051(3) 0.348(3) 0.4766(8) 0.12(1) Uiso 1.00 1 c
H(22) H 0.695(4) 0.285(3) 0.4446(8) 0.13(2) Uiso 1.00 1 c
H(23) H 0.805(4) 0.205(3) 0.4473(8) 0.13(2) Uiso 1.00 1 c
H(24) H 0.735(4) 0.234(3) 0.4767(8) 0.13(2) Uiso 1.00 1 c
H(25) H 1.030(2) 0.401(2) 0.1634(6) 0.057(8) Uiso 1.00 1 c
H(26) H 1.145(2) 0.312(2) 0.1299(6) 0.056(8) Uiso 1.00 1 c
H(27) H 1.192(2) 0.568(2) 0.0807(5) 0.030(6) Uiso 1.00 1 c
H(28) H 1.150(2) 0.727(2) 0.0766(5) 0.034(6) Uiso 1.00 1 c
H(29) H 0.954(2) 0.961(2) 0.1105(5) 0.050(8) Uiso 1.00 1 c
H(30) H 0.892(2) 0.853(2) 0.1495(5) 0.047(8) Uiso 1.00 1 c
H(31) H 1.412(3) 0.347(2) 0.1187(8) 0.11(1) Uiso 1.00 1 c
H(32) H 1.471(3) 0.345(2) 0.0866(8) 0.11(1) Uiso 1.00 1 c
H(33) H 1.437(3) 0.448(2) 0.1016(8) 0.11(1) Uiso 1.00 1 c
H(34) H 1.157(3) 0.259(2) 0.0688(7) 0.087(12) Uiso 1.00 1 c
H(35) H 1.298(3) 0.232(2) 0.0646(7) 0.087(12) Uiso 1.00 1 c
H(36) H 1.248(3) 0.231(2) 0.0978(7) 0.087(12) Uiso 1.00 1 c
H(37) H 1.308(3) 0.492(2) 0.0520(6) 0.096(13) Uiso 1.00 1 c
H(38) H 1.339(3) 0.387(2) 0.0377(6) 0.096(13) Uiso 1.00 1 c
H(39) H 1.198(3) 0.421(2) 0.0390(6) 0.096(13) Uiso 1.00 1 c
H(40) H 1.035(4) 0.856(2) 0.0259(6) 0.12(2) Uiso 1.00 1 c
H(41) H 1.155(4) 0.919(2) 0.0189(6) 0.12(2) Uiso 1.00 1 c
H(42) H 1.170(4) 0.813(2) 0.0352(6) 0.12(2) Uiso 1.00 1 c
H(43) H 1.023(3) 1.051(2) 0.0792(7) 0.092(12) Uiso 1.00 1 c
H(44) H 1.091(3) 1.072(2) 0.0489(7) 0.092(12) Uiso 1.00 1 c
H(45) H 0.965(3) 1.011(2) 0.0471(7) 0.092(12) Uiso 1.00 1 c
H(46) H 1.305(3) 0.894(2) 0.0799(7) 0.085(11) Uiso 1.00 1 c
H(47) H 1.291(3) 0.996(2) 0.0616(7) 0.085(11) Uiso 1.00 1 c
H(48) H 1.253(3) 0.990(2) 0.0959(7) 0.085(11) Uiso 1.00 1 c
H(49) H 0.124(2) 0.187(2) 0.3852(5) 0.100(8) Uiso 1.00 1 c
H(50) H 0.034(2) 0.136(2) 0.3992(5) 0.100(8) Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Eu Eu -0.158 3.668
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.200 0.250
;
International Tables for Crystallography
(1992, 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_publ_flag
O(1) Eu(1) O(2) 71.5(6) yes
O(1) Eu(1) O(3) 115.3(6) yes
O(1) Eu(1) O(4) 70.0(5) yes
O(1) Eu(1) N(3) 75.8(6) yes
O(1) Eu(1) N(4) 140.9(6) yes
O(1) Eu(1) N(5) 74.3(6) yes
O(1) Eu(1) N(6) 141.3(6) yes
O(2) Eu(1) O(3) 71.9(6) yes
O(2) Eu(1) O(4) 104.6(6) yes
O(2) Eu(1) N(3) 142.3(7) yes
O(2) Eu(1) N(4) 78.7(6) yes
O(2) Eu(1) N(5) 76.9(7) yes
O(2) Eu(1) N(6) 144.1(7) yes
O(3) Eu(1) O(4) 70.2(5) yes
O(3) Eu(1) N(3) 141.4(7) yes
O(3) Eu(1) N(4) 77.1(6) yes
O(3) Eu(1) N(5) 141.2(6) yes
O(3) Eu(1) N(6) 78.1(6) yes
O(4) Eu(1) N(3) 80.8(6) yes
O(4) Eu(1) N(4) 143.9(6) yes
O(4) Eu(1) N(5) 141.4(6) yes
O(4) Eu(1) N(6) 82.7(5) yes
N(3) Eu(1) N(4) 118.9(7) yes
N(3) Eu(1) N(5) 76.6(7) yes
N(3) Eu(1) N(6) 73.2(7) yes
N(4) Eu(1) N(5) 74.7(6) yes
N(4) Eu(1) N(6) 75.8(6) yes
N(5) Eu(1) N(6) 119.1(6) yes
N(9) Ru(1) N(10) 76.3(7) yes
N(9) Ru(1) C(1) 92.6(8) yes
N(9) Ru(1) C(2) 87.2(8) yes
N(9) Ru(1) C(3) 173.4(9) yes
N(9) Ru(1) C(4) 98.4(8) yes
N(10) Ru(1) C(1) 91.7(7) yes
N(10) Ru(1) C(2) 89.3(8) yes
N(10) Ru(1) C(3) 97.1(9) yes
N(10) Ru(1) C(4) 174.6(8) yes
C(1) Ru(1) C(2) 178.9(8) yes
C(1) Ru(1) C(3) 88.0(9) yes
C(1) Ru(1) C(4) 89.8(8) yes
C(2) Ru(1) C(3) 92.3(9) yes
C(2) Ru(1) C(4) 89.2(9) yes
C(3) Ru(1) C(4) 88.1(9) yes
N(11) Ru(2) N(12) 76.0(7) yes
N(11) Ru(2) C(5) 175.1(8) yes
N(11) Ru(2) C(6) 95.9(8) yes
N(11) Ru(2) C(7) 89.2(8) yes
N(11) Ru(2) C(8) 93.7(8) yes
N(12) Ru(2) C(5) 99.7(8) yes
N(12) Ru(2) C(6) 171.6(8) yes
N(12) Ru(2) C(7) 88.0(8) yes
N(12) Ru(2) C(8) 88.2(8) yes
C(5) Ru(2) C(6) 88.3(9) yes
C(5) Ru(2) C(7) 88.5(9) yes
C(5) Ru(2) C(8) 88.3(9) yes
C(6) Ru(2) C(7) 89.7(8) yes
C(6) Ru(2) C(8) 94.5(9) yes
C(7) Ru(2) C(8) 174.6(8) yes
O(5) K(1) O(6) 76.5(6) yes
O(5) K(1) N(3) 81.1(6) yes
O(5) K(1) N(6) 79.0(6) yes
O(5) K(1) N(7) 71.2(6) yes
O(5) K(1) C(3) 92.5(6) yes
O(5) K(1) C(4) 135.3(6) yes
O(5) K(1) C(5) 128.6(6) yes
O(5) K(1) C(6) 87.9(6) yes
O(5) K(1) C(7) 81.5(6) yes
O(6) K(1) N(3) 131.2(6) yes
O(6) K(1) N(6) 153.3(6) yes
O(6) K(1) N(7) 76.5(6) yes
O(6) K(1) C(3) 118.8(6) yes
O(6) K(1) C(4) 99.4(6) yes
O(6) K(1) C(5) 121.1(6) yes
O(6) K(1) C(6) 146.9(6) yes
O(6) K(1) C(7) 95.8(6) yes
N(3) K(1) N(6) 53.4(5) yes
N(3) K(1) N(7) 134.7(6) yes
N(3) K(1) C(3) 20.7(6) yes
N(3) K(1) C(4) 68.4(6) yes
N(3) K(1) C(5) 106.8(6) yes
N(3) K(1) C(6) 73.0(6) yes
N(3) K(1) C(7) 123.0(5) yes
N(6) K(1) N(7) 85.8(6) yes
N(6) K(1) C(3) 72.5(6) yes
N(6) K(1) C(4) 105.4(5) yes
N(6) K(1) C(5) 68.1(5) yes
N(6) K(1) C(6) 20.7(5) yes
N(6) K(1) C(7) 70.1(5) yes
N(7) K(1) C(3) 155.3(6) yes
N(7) K(1) C(4) 152.2(6) yes
N(7) K(1) C(5) 68.1(6) yes
N(7) K(1) C(6) 70.9(6) yes
N(7) K(1) C(7) 20.3(5) yes
C(3) K(1) C(4) 49.9(6) yes
C(3) K(1) C(5) 112.5(6) yes
C(3) K(1) C(6) 90.5(6) yes
C(3) K(1) C(7) 142.6(6) yes
C(4) K(1) C(5) 92.2(6) yes
C(4) K(1) C(6) 112.0(6) yes
C(4) K(1) C(7) 142.5(6) yes
C(5) K(1) C(6) 49.9(5) yes
C(5) K(1) C(7) 51.0(6) yes
C(6) K(1) C(7) 52.5(5) yes
H(49) O(11) H(50) 139(3) no
C(3) N(3) Eu(1) 169(2) yes
C(3) N(3) K(1) 78(1) yes
Eu(1) N(3) K(1) 112.0(7) yes
C(6) N(6) Eu(1) 171(1) yes
C(6) N(6) K(1) 77(1) yes
Eu(1) N(6) K(1) 111.2(7) yes
C(7) N(7) K(1) 75(1) yes
C(9) N(9) C(13) 117(1) yes
C(9) N(9) Ru(1) 126(1) yes
C(13) N(9) Ru(1) 116(1) yes
C(14) N(10) C(18) 114(1) yes
C(14) N(10) Ru(1) 118(1) yes
C(18) N(10) Ru(1) 126(1) yes
C(27) N(11) C(31) 115(1) yes
C(27) N(11) Ru(2) 126(1) yes
C(31) N(11) Ru(2) 117(1) yes
C(32) N(12) C(36) 116(1) yes
C(32) N(12) Ru(2) 117(1) yes
C(36) N(12) Ru(2) 125(1) yes
Ru(1) C(1) N(1) 177(2) yes
Ru(1) C(2) N(2) 177(1) yes
Ru(1) C(3) K(1) 98.7(9) yes
Ru(1) C(3) N(3) 178(1) yes
N(3) C(3) K(1) 80(1) yes
Ru(1) C(4) K(1) 99.4(8) yes
Ru(2) C(5) K(1) 95.6(8) yes
Ru(2) C(6) K(1) 96.3(8) yes
Ru(2) C(6) N(6) 176(1) yes
N(6) C(6) K(1) 82(1) yes
Ru(2) C(7) K(1) 96.6(8) yes
Ru(2) C(7) N(7) 176(2) yes
N(7) C(7) K(1) 84(1) yes
Ru(2) C(8) N(8) 173(2) yes
C(10) C(9) H(1) 118(2) no
C(10) C(9) N(9) 122(2) yes
H(1) C(9) N(9) 118(2) no
C(11) C(10) H(2) 119(2) no
C(11) C(10) C(9) 120(2) yes
H(2) C(10) C(9) 119(2) no
C(12) C(11) C(19) 122(1) yes
C(12) C(11) C(10) 118(2) yes
C(19) C(11) C(10) 119(2) yes
C(13) C(12) H(3) 119(2) no
C(13) C(12) C(11) 120(2) yes
H(3) C(12) C(11) 119(2) no
C(14) C(13) N(9) 115(1) yes
C(14) C(13) C(12) 122(1) yes
N(9) C(13) C(12) 121(2) yes
C(15) C(14) N(10) 124(2) yes
C(15) C(14) C(13) 123(2) yes
N(10) C(14) C(13) 112(1) yes
C(16) C(15) H(4) 119(2) no
C(16) C(15) C(14) 120(2) yes
H(4) C(15) C(14) 119(2) no
C(17) C(16) C(23) 119(2) yes
C(17) C(16) C(15) 115(2) yes
C(23) C(16) C(15) 124(2) yes
C(18) C(17) H(5) 120(2) no
C(18) C(17) C(16) 119(2) yes
H(5) C(17) C(16) 120(2) no
H(6) C(18) N(10) 117(2) no
H(6) C(18) C(17) 117(2) no
N(10) C(18) C(17) 124(2) yes
C(20) C(19) C(21) 106(2) yes
C(20) C(19) C(22) 109(2) yes
C(20) C(19) C(11) 112(2) yes
C(21) C(19) C(22) 107(2) yes
C(21) C(19) C(11) 109(2) yes
C(22) C(19) C(11) 110(2) yes
H(7) C(20) H(8) 109(4) no
H(7) C(20) H(9) 109(4) no
H(7) C(20) C(19) 109(3) no
H(8) C(20) H(9) 109(4) no
H(8) C(20) C(19) 109(3) no
H(9) C(20) C(19) 109(3) no
H(10) C(21) H(11) 109(4) no
H(10) C(21) H(12) 109(4) no
H(10) C(21) C(19) 109(4) no
H(11) C(21) H(12) 109(5) no
H(11) C(21) C(19) 108(3) no
H(12) C(21) C(19) 109(3) no
H(13) C(22) H(14) 109(5) no
H(13) C(22) H(15) 109(4) no
H(13) C(22) C(19) 109(4) no
H(14) C(22) H(15) 109(5) no
H(14) C(22) C(19) 109(4) no
H(15) C(22) C(19) 109(4) no
C(24) C(23) C(25) 110(2) yes
C(24) C(23) C(26) 106(2) yes
C(24) C(23) C(16) 112(2) yes
C(25) C(23) C(26) 109(2) yes
C(25) C(23) C(16) 110(2) yes
C(26) C(23) C(16) 107(2) yes
H(16) C(24) H(17) 109(5) no
H(16) C(24) H(18) 109(4) no
H(16) C(24) C(23) 109(3) no
H(17) C(24) H(18) 109(5) no
H(17) C(24) C(23) 109(3) no
H(18) C(24) C(23) 109(4) no
H(19) C(25) H(20) 109(4) no
H(19) C(25) H(21) 109(4) no
H(19) C(25) C(23) 109(3) no
H(20) C(25) H(21) 109(4) no
H(20) C(25) C(23) 108(3) no
H(21) C(25) C(23) 110(3) no
H(22) C(26) H(23) 109(4) no
H(22) C(26) H(24) 109(4) no
H(22) C(26) C(23) 109(3) no
H(23) C(26) H(24) 109(4) no
H(23) C(26) C(23) 109(4) no
H(24) C(26) C(23) 109(3) no
C(28) C(27) H(25) 118(2) no
C(28) C(27) N(11) 122(2) yes
H(25) C(27) N(11) 118(2) no
C(29) C(28) H(26) 119(2) no
C(29) C(28) C(27) 121(2) yes
H(26) C(28) C(27) 119(2) no
C(30) C(29) C(37) 121(2) yes
C(30) C(29) C(28) 115(2) yes
C(37) C(29) C(28) 122(2) yes
C(31) C(30) H(27) 120(2) no
C(31) C(30) C(29) 119(1) yes
H(27) C(30) C(29) 120(2) no
C(32) C(31) N(11) 114(1) yes
C(32) C(31) C(30) 121(1) yes
N(11) C(31) C(30) 124(1) yes
C(33) C(32) N(12) 122(1) yes
C(33) C(32) C(31) 124(1) yes
N(12) C(32) C(31) 113(1) yes
C(34) C(33) H(28) 119(2) no
C(34) C(33) C(32) 121(2) yes
H(28) C(33) C(32) 119(2) no
C(35) C(34) C(41) 124(2) yes
C(35) C(34) C(33) 115(2) yes
C(41) C(34) C(33) 120(2) yes
C(36) C(35) H(29) 119(2) no
C(36) C(35) C(34) 120(2) yes
H(29) C(35) C(34) 119(2) no
H(30) C(36) N(12) 118(2) no
H(30) C(36) C(35) 118(2) no
N(12) C(36) C(35) 123(2) yes
C(38) C(37) C(39) 107(2) yes
C(38) C(37) C(40) 108(2) yes
C(38) C(37) C(29) 105(2) yes
C(39) C(37) C(40) 109(2) yes
C(39) C(37) C(29) 112(2) yes
C(40) C(37) C(29) 112(2) yes
H(31) C(38) H(32) 109(4) no
H(31) C(38) H(33) 109(4) no
H(31) C(38) C(37) 109(3) no
H(32) C(38) H(33) 109(4) no
H(32) C(38) C(37) 109(3) no
H(33) C(38) C(37) 109(3) no
H(34) C(39) H(35) 109(3) no
H(34) C(39) H(36) 109(4) no
H(34) C(39) C(37) 109(2) no
H(35) C(39) H(36) 109(3) no
H(35) C(39) C(37) 109(3) no
H(36) C(39) C(37) 109(2) no
H(37) C(40) H(38) 109(4) no
H(37) C(40) H(39) 109(4) no
H(37) C(40) C(37) 109(2) no
H(38) C(40) H(39) 109(3) no
H(38) C(40) C(37) 109(3) no
H(39) C(40) C(37) 109(3) no
C(42) C(41) C(43) 106(2) yes
C(42) C(41) C(44) 109(2) yes
C(42) C(41) C(34) 112(2) yes
C(43) C(41) C(44) 107(2) yes
C(43) C(41) C(34) 111(2) yes
C(44) C(41) C(34) 108(2) yes
H(40) C(42) H(41) 109(3) no
H(40) C(42) H(42) 109(4) no
H(40) C(42) C(41) 109(3) no
H(41) C(42) H(42) 109(4) no
H(41) C(42) C(41) 109(3) no
H(42) C(42) C(41) 109(3) no
H(43) C(43) H(44) 109(3) no
H(43) C(43) H(45) 109(4) no
H(43) C(43) C(41) 109(3) no
H(44) C(43) H(45) 109(3) no
H(44) C(43) C(41) 109(3) no
H(45) C(43) C(41) 109(3) no
H(46) C(44) H(47) 109(3) no
H(46) C(44) H(48) 109(3) no
H(46) C(44) C(41) 109(2) no
H(47) C(44) H(48) 109(3) no
H(47) C(44) C(41) 109(3) no
H(48) C(44) C(41) 109(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Eu(1) O(1) 2.50(2) yes
Eu(1) O(2) 2.44(2) yes
Eu(1) O(3) 2.48(2) yes
Eu(1) O(4) 2.40(1) yes
Eu(1) N(3) 2.46(2) yes
Eu(1) N(4) 2.50(2) yes
Eu(1) N(5) 2.47(2) yes
Eu(1) N(6) 2.46(2) yes
Ru(1) N(9) 2.09(2) yes
Ru(1) N(10) 2.09(2) yes
Ru(1) C(1) 2.05(2) yes
Ru(1) C(2) 2.00(2) yes
Ru(1) C(3) 1.98(2) yes
Ru(1) C(4) 1.93(2) yes
Ru(2) N(11) 2.12(2) yes
Ru(2) N(12) 2.10(2) yes
Ru(2) C(5) 1.94(2) yes
Ru(2) C(6) 1.98(2) yes
Ru(2) C(7) 2.03(2) yes
Ru(2) C(8) 2.07(2) yes
K(1) O(5) 2.81(2) yes
K(1) O(6) 2.99(2) yes
K(1) N(3) 3.25(2) yes
K(1) N(6) 3.27(2) yes
K(1) N(7) 3.27(2) yes
K(1) C(3) 3.22(3) yes
K(1) C(4) 3.24(2) yes
K(1) C(5) 3.27(2) yes
K(1) C(6) 3.22(2) yes
K(1) C(7) 3.17(2) yes
O(11) H(49) 0.72(3) no
O(11) H(50) 0.71(3) no
N(1) C(1) 1.14(3) yes
N(2) C(2) 1.15(3) yes
N(3) C(3) 1.16(3) yes
N(6) C(6) 1.17(3) yes
N(7) C(7) 1.14(3) yes
N(8) C(8) 1.14(3) yes
N(9) C(9) 1.36(3) yes
N(9) C(13) 1.33(3) yes
N(10) C(14) 1.33(3) yes
N(10) C(18) 1.35(3) yes
N(11) C(27) 1.37(3) yes
N(11) C(31) 1.33(3) yes
N(12) C(32) 1.35(3) yes
N(12) C(36) 1.34(3) yes
C(9) C(10) 1.39(3) yes
C(9) H(1) 0.95(3) no
C(10) C(11) 1.33(3) yes
C(10) H(2) 0.95(3) no
C(11) C(12) 1.37(3) yes
C(11) C(19) 1.55(3) yes
C(12) C(13) 1.41(3) yes
C(12) H(3) 0.95(3) no
C(13) C(14) 1.50(3) yes
C(14) C(15) 1.39(3) yes
C(15) C(16) 1.38(3) yes
C(15) H(4) 0.95(3) no
C(16) C(17) 1.39(3) yes
C(16) C(23) 1.54(4) yes
C(17) C(18) 1.38(3) yes
C(17) H(5) 0.95(3) no
C(18) H(6) 0.95(3) no
C(19) C(20) 1.50(4) yes
C(19) C(21) 1.51(4) yes
C(19) C(22) 1.47(5) yes
C(20) H(7) 0.95(4) no
C(20) H(8) 0.95(4) no
C(20) H(9) 0.95(4) no
C(21) H(10) 0.95(5) no
C(21) H(11) 0.95(5) no
C(21) H(12) 0.95(5) no
C(22) H(13) 0.95(5) no
C(22) H(14) 0.95(5) no
C(22) H(15) 0.95(6) no
C(23) C(24) 1.47(5) yes
C(23) C(25) 1.51(4) yes
C(23) C(26) 1.49(4) yes
C(24) H(16) 0.95(5) no
C(24) H(17) 0.95(6) no
C(24) H(18) 0.95(5) no
C(25) H(19) 0.95(5) no
C(25) H(20) 0.95(5) no
C(25) H(21) 0.95(5) no
C(26) H(22) 0.95(5) no
C(26) H(23) 0.95(5) no
C(26) H(24) 0.95(5) no
C(27) C(28) 1.35(4) yes
C(27) H(25) 0.95(4) no
C(28) C(29) 1.38(3) yes
C(28) H(26) 0.95(4) no
C(29) C(30) 1.40(3) yes
C(29) C(37) 1.52(4) yes
C(30) C(31) 1.38(3) yes
C(30) H(27) 0.95(3) no
C(31) C(32) 1.50(3) yes
C(32) C(33) 1.39(3) yes
C(33) C(34) 1.40(3) yes
C(33) H(28) 0.95(3) no
C(34) C(35) 1.40(3) yes
C(34) C(41) 1.51(4) yes
C(35) C(36) 1.40(3) yes
C(35) H(29) 0.95(3) no
C(36) H(30) 0.95(3) no
C(37) C(38) 1.54(4) yes
C(37) C(39) 1.50(4) yes
C(37) C(40) 1.52(4) yes
C(38) H(31) 0.95(5) no
C(38) H(32) 0.95(5) no
C(38) H(33) 0.95(4) no
C(39) H(34) 0.95(4) no
C(39) H(35) 0.95(4) no
C(39) H(36) 0.95(4) no
C(40) H(37) 0.95(4) no
C(40) H(38) 0.95(4) no
C(40) H(39) 0.95(5) no
C(41) C(42) 1.50(4) yes
C(41) C(43) 1.55(4) yes
C(41) C(44) 1.54(4) yes
C(42) H(40) 0.95(5) no
C(42) H(41) 0.95(4) no
C(42) H(42) 0.95(5) no
C(43) H(43) 0.95(4) no
C(43) H(44) 0.95(4) no
C(43) H(45) 0.95(4) no
C(44) H(46) 0.95(4) no
C(44) H(47) 0.95(4) no
C(44) H(48) 0.95(4) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Ru(1) N(1) 3.18(2) yes 1_555
Ru(1) N(2) 3.15(2) yes 1_555
Ru(1) N(3) 3.15(2) yes 1_555
Ru(1) N(4) 3.13(2) yes 2_655
Ru(1) N(9) 2.09(2) yes 1_555
Ru(1) N(10) 2.09(2) yes 1_555
Ru(1) C(1) 2.05(2) yes 1_555
Ru(1) C(9) 3.10(2) yes 1_555
Ru(1) C(13) 2.94(2) yes 1_555
Ru(1) C(14) 2.97(2) yes 1_555
Ru(1) C(18) 3.09(2) yes 1_555
Ru(1) H(1) 3.18(2) no 1_555
Ru(1) H(6) 3.16(2) no 1_555
Ru(2) N(5) 3.12(2) yes 2_655
Ru(2) N(6) 3.15(2) yes 1_555
Ru(2) N(7) 3.17(2) yes 1_555
Ru(2) N(8) 3.21(2) yes 1_555
Ru(2) N(11) 2.12(2) yes 1_555
Ru(2) N(12) 2.10(2) yes 1_555
Ru(2) C(7) 2.03(2) yes 1_555
Ru(2) C(8) 2.07(2) yes 1_555
Ru(2) C(27) 3.12(2) yes 1_555
Ru(2) C(31) 2.98(2) yes 1_555
Ru(2) C(32) 2.98(2) yes 1_555
Ru(2) C(36) 3.07(2) yes 1_555
Ru(2) H(25) 3.19(2) no 1_555
Ru(2) H(30) 3.12(2) no 1_555
K(1) O(5) 2.81(2) yes 1_555
K(1) O(6) 2.99(2) yes 1_555
K(1) N(1) 3.45(2) yes 1_555
K(1) N(3) 3.25(2) yes 1_555
K(1) N(4) 3.28(2) yes 2_655
K(1) N(5) 3.33(2) yes 2_655
K(1) N(6) 3.27(2) yes 1_555
K(1) N(7) 3.27(2) yes 1_555
K(1) C(1) 3.37(2) yes 1_555
K(1) C(3) 3.22(3) yes 1_555
K(1) C(4) 3.24(2) yes 1_555
K(1) C(5) 3.27(2) yes 1_555
K(1) C(6) 3.22(2) yes 1_555
K(1) C(7) 3.17(2) yes 1_555
K(1) K(1) 8.741(9) yes 2_655
Eu(1) Eu(1) 7.206(1) yes 2_655
Eu(1) Ru(1) 5.584(2) yes .
Eu(1) Ru(2) 5.593(2) yes .
Eu(1) K(1) 4.753(6) yes .
Ru(1) Ru(2) 7.386(2) yes .
Ru(1) K(1) 4.029(7) yes .
Ru(2) K(1) 3.962(6) yes .
