#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/32/4343250.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_4343250
loop_
_publ_author_name
'Marinescu, Gabriela'
'Maxim, Catalin'
'Clérac, Rodolphe'
'Andruh, Marius'
_publ_section_title
;
 [Ru(III)(valen)(CN)2](-): a New Building Block To Design 4d-4f
 Heterometallic Complexes.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5621
_journal_page_last               5623
_journal_paper_doi               10.1021/acs.inorgchem.5b00889
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C45 H56 K N10 O19 Ru2 Tb'
_chemical_formula_weight         1441.16
_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                 104.150(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4415(10)
_cell_length_b                   13.8306(7)
_cell_length_c                   22.1185(13)
_cell_measurement_temperature    173(2)
_cell_volume                     5470.3(5)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'stoe ipdsII'
_diffrn_measurement_method       '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  0.1781
_diffrn_reflns_av_sigmaI/netI    0.1616
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59127
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.981
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         9622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0462
_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)+(0.0223P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                4837
_reflns_number_total             9622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00889_si_002.cif
_cod_data_source_block           ru33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343249--4343250.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4343250
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
C1 C 0.9531(5) 0.9792(6) 0.8700(4) 0.0277(19) Uani 1 1 d .
C1M C 0.6360(6) 0.4206(7) 0.9312(5) 0.045(3) Uani 1 1 d .
H1M1 H 0.6494 0.3606 0.9150 0.067 Uiso 1 1 calc R
H1M2 H 0.5829 0.4226 0.9265 0.067 Uiso 1 1 calc R
H1M3 H 0.6609 0.4258 0.9746 0.067 Uiso 1 1 calc R
C2 C 0.6981(5) 0.6562(7) 0.5901(5) 0.039(2) Uani 1 1 d .
H2 H 0.6683 0.6114 0.5639 0.047 Uiso 1 1 calc R
C2M C 0.8211(5) 0.4302(8) 0.7320(5) 0.048(3) Uani 1 1 d .
H2M1 H 0.8097 0.3625 0.7327 0.072 Uiso 1 1 calc R
H2M2 H 0.8599 0.4396 0.7104 0.072 Uiso 1 1 calc R
H2M3 H 0.7772 0.4649 0.7109 0.072 Uiso 1 1 calc R
C3 C 0.6857(5) 1.3072(6) 0.7925(5) 0.030(2) Uani 1 1 d .
C3M C 0.7451(5) 0.6595(6) 0.9888(5) 0.040(2) Uani 1 1 d .
H3M1 H 0.7025 0.6868 0.9599 0.060 Uiso 1 1 calc R
H3M2 H 0.7720 0.7098 1.0148 0.060 Uiso 1 1 calc R
H3M3 H 0.7286 0.6122 1.0143 0.060 Uiso 1 1 calc R
C4 C 0.8678(5) 0.7272(6) 0.8176(5) 0.030(2) Uani 1 1 d .
C4M C 0.9464(6) 0.8621(8) 0.5749(6) 0.054(3) Uani 1 1 d .
H4M1 H 0.9924 0.8329 0.5972 0.081 Uiso 1 1 calc R
H4M2 H 0.9066 0.8418 0.5929 0.081 Uiso 1 1 calc R
H4M3 H 0.9511 0.9312 0.5774 0.081 Uiso 1 1 calc R
C5 C 0.9725(5) 0.9283(6) 0.7290(4) 0.029(2) Uani 1 1 d .
C6 C 0.6209(5) 0.9378(7) 0.6144(5) 0.045(3) Uani 1 1 d .
H6A H 0.6291 0.9411 0.5732 0.068 Uiso 1 1 calc R
H6B H 0.6117 1.0016 0.6279 0.068 Uiso 1 1 calc R
H6C H 0.5783 0.8975 0.6138 0.068 Uiso 1 1 calc R
C6M C 0.4966(10) 0.3278(11) 0.0393(6) 0.111(7) Uani 1 1 d .
H6M1 H 0.5388 0.3302 0.0747 0.166 Uiso 1 1 calc R
H6M2 H 0.4549 0.2989 0.0512 0.166 Uiso 1 1 calc R
H6M3 H 0.4837 0.3923 0.0243 0.166 Uiso 1 1 calc R
C7 C 0.5656(5) 0.9813(7) 0.9449(4) 0.036(2) Uani 1 1 d .
H7 H 0.5459 0.9524 0.9754 0.043 Uiso 1 1 calc R
C8 C 0.8129(5) 1.0439(6) 0.6012(5) 0.039(2) Uani 1 1 d .
H8A H 0.7826 1.0398 0.5593 0.058 Uiso 1 1 calc R
H8B H 0.8226 0.9800 0.6183 0.058 Uiso 1 1 calc R
H8C H 0.8593 1.0752 0.6012 0.058 Uiso 1 1 calc R
C9 C 0.8365(5) 1.1812(7) 0.8962(5) 0.049(3) Uani 1 1 d .
H9A H 0.8499 1.1760 0.9408 0.074 Uiso 1 1 calc R
H9B H 0.7831 1.1856 0.8817 0.074 Uiso 1 1 calc R
H9C H 0.8590 1.2382 0.8839 0.074 Uiso 1 1 calc R
C10 C 0.8163(5) 0.7006(6) 0.6591(5) 0.033(2) Uani 1 1 d .
C11 C 0.8945(5) 0.6752(6) 0.6807(4) 0.033(2) Uani 1 1 d .
H11 H 0.9114 0.6214 0.6630 0.039 Uiso 1 1 calc R
C12 C 0.7616(5) 0.8763(6) 0.9013(5) 0.042(3) Uani 1 1 d .
H12A H 0.7752 0.8935 0.9447 0.063 Uiso 1 1 calc R
H12B H 0.8060 0.8652 0.8870 0.063 Uiso 1 1 calc R
H12C H 0.7318 0.8186 0.8959 0.063 Uiso 1 1 calc R
C13 C 0.6239(5) 1.0685(6) 0.8523(4) 0.029(2) Uani 1 1 d .
C14 C 0.5914(5) 1.3469(6) 0.6489(5) 0.037(2) Uani 1 1 d .
H033 H 0.5696 1.4039 0.6307 0.044 Uiso 1 1 calc R
C15 C 0.7190(6) 1.3194(7) 0.5433(5) 0.046(3) Uani 1 1 d .
H034 H 0.7293 1.3522 0.5097 0.055 Uiso 1 1 calc R
C16 C 0.6295(5) 0.9418(6) 0.9294(4) 0.031(2) Uani 1 1 d .
H035 H 0.6523 0.8868 0.9497 0.037 Uiso 1 1 calc R
C17 C 0.5270(6) 1.1100(6) 0.7004(5) 0.038(2) Uani 1 1 d .
C18 C 0.9346(5) 1.0686(6) 0.8953(4) 0.030(2) Uani 1 1 d .
C19 C 0.6900(5) 1.2202(6) 0.6470(4) 0.0266(19) Uani 1 1 d .
C20 C 0.5253(5) 1.1968(6) 0.8423(5) 0.036(2) Uani 1 1 d .
H041 H 0.4895 1.2230 0.8607 0.043 Uiso 1 1 calc R
C21 C 0.9857(5) 1.1182(6) 0.9400(5) 0.035(2) Uani 1 1 d .
H044 H 0.9724 1.1765 0.9552 0.042 Uiso 1 1 calc R
C22 C 1.0588(5) 1.0807(6) 0.9630(5) 0.038(2) Uani 1 1 d .
H047 H 1.0936 1.1135 0.9937 0.045 Uiso 1 1 calc R
C23 C 0.4957(5) 1.3502(7) 0.7087(5) 0.042(3) Uani 1 1 d .
H05A H 0.4891 1.4180 0.6977 0.050 Uiso 1 1 calc R
H05B H 0.4520 1.3152 0.6857 0.050 Uiso 1 1 calc R
C24 C 0.6570(5) 0.9846(6) 0.8848(4) 0.030(2) Uani 1 1 d .
C25 C 0.7422(5) 1.1843(6) 0.6139(4) 0.030(2) Uani 1 1 d .
C26 C 0.5592(5) 1.1079(6) 0.8679(4) 0.032(2) Uani 1 1 d .
C27 C 0.6515(5) 1.3086(6) 0.6248(4) 0.033(2) Uani 1 1 d .
C28 C 0.6695(5) 1.3564(7) 0.5740(5) 0.040(2) Uani 1 1 d .
H061 H 0.6467 1.4153 0.5609 0.048 Uiso 1 1 calc R
C29 C 1.0481(5) 0.7085(6) 0.8099(5) 0.037(2) Uani 1 1 d .
H06A H 1.0295 0.6553 0.8305 0.044 Uiso 1 1 calc R
H06B H 1.1023 0.7082 0.8231 0.044 Uiso 1 1 calc R
C30 C 0.5331(5) 1.0617(6) 0.9149(5) 0.036(2) Uani 1 1 d .
H064 H 0.4916 1.0874 0.9260 0.044 Uiso 1 1 calc R
C31 C 0.7543(5) 1.2305(6) 0.5635(5) 0.039(2) Uani 1 1 d .
H066 H 0.7865 1.2033 0.5417 0.047 Uiso 1 1 calc R
C32 C 0.7702(5) 0.6345(6) 0.6164(5) 0.039(2) Uani 1 1 d .
H067 H 0.7901 0.5763 0.6069 0.047 Uiso 1 1 calc R
C33 C 1.0267(5) 0.9442(5) 0.8928(4) 0.029(2) Uani 1 1 d .
C34 C 1.0237(5) 0.6959(7) 0.7409(5) 0.035(2) Uani 1 1 d .
H07A H 1.0316 0.6297 0.7295 0.042 Uiso 1 1 calc R
H07B H 1.0519 0.7385 0.7202 0.042 Uiso 1 1 calc R
C35 C 0.5039(5) 1.3380(6) 0.7764(5) 0.041(3) Uani 1 1 d .
H08A H 0.4552 1.3410 0.7856 0.049 Uiso 1 1 calc R
H08B H 0.5345 1.3898 0.7989 0.049 Uiso 1 1 calc R
C36 C 1.0770(5) 0.9959(6) 0.9394(5) 0.037(2) Uani 1 1 d .
H084 H 1.1249 0.9712 0.9548 0.045 Uiso 1 1 calc R
C37 C 0.7854(5) 0.7890(6) 0.6731(4) 0.031(2) Uani 1 1 d .
C40 C 1.0534(5) 0.8543(6) 0.8730(5) 0.033(2) Uani 1 1 d .
H088 H 1.1001 0.8329 0.8953 0.040 Uiso 1 1 calc R
C38 C 0.7098(5) 0.8097(5) 0.6418(4) 0.029(2) Uani 1 1 d .
C39 C 0.6671(6) 0.7448(6) 0.6013(5) 0.039(2) Uani 1 1 d .
H095 H 0.6178 0.7595 0.5815 0.047 Uiso 1 1 calc R
N1 N 0.8442(4) 0.6631(5) 0.8400(4) 0.0303(17) Uani 1 1 d .
N2 N 0.7188(4) 0.3710(5) 0.8176(4) 0.0377(19) Uani 1 1 d .
N3 N 0.8776(5) 0.4190(5) 0.9591(4) 0.038(2) Uani 1 1 d .
N4 N 0.6691(4) 0.6471(6) 0.7782(5) 0.043(2) Uani 1 1 d .
N5 N 0.5648(4) 1.3118(5) 0.6922(4) 0.0350(18) Uani 1 1 d .
N6 N 0.5394(4) 1.2438(5) 0.7965(4) 0.0322(18) Uani 1 1 d .
N7 N 1.0188(4) 0.8016(5) 0.8278(3) 0.0286(16) Uani 1 1 d .
N8 N 0.9414(4) 0.7209(5) 0.7219(4) 0.0313(18) Uani 1 1 d .
N9 N 0.4775(4) 1.0663(5) 0.6713(4) 0.044(2) Uani 1 1 d .
N10 N 1.0066(4) 0.9806(5) 0.7059(4) 0.0396(19) Uani 1 1 d .
O1 O 0.8996(3) 0.9362(4) 0.8298(3) 0.0304(15) Uani 1 1 d .
O1M O 0.7925(3) 0.6149(5) 0.9555(3) 0.0414(17) Uani 1 1 d .
H1M H 0.8362 0.6251 0.9734 0.062 Uiso 1 1 calc R
O2 O 0.8214(3) 0.8553(4) 0.7099(3) 0.0318(14) Uani 1 1 d .
O17 O 0.9307(4) 0.8332(5) 0.5118(4) 0.0476(18) Uani 1 1 d .
H1W H 0.9088 0.7810 0.5078 0.071 Uiso 1 1 calc R
O3 O 0.6855(3) 0.8980(4) 0.6564(3) 0.0354(15) Uani 1 1 d .
O4 O 0.8624(3) 1.0982(4) 0.8698(3) 0.0397(16) Uani 1 1 d .
O5 O 0.7197(3) 0.9530(4) 0.8664(3) 0.0376(16) Uani 1 1 d .
O6 O 0.6763(3) 1.1657(4) 0.6910(3) 0.0282(13) Uani 1 1 d .
O6M O 0.5145(7) 0.2736(10) -0.0072(6) 0.123(4) Uani 1 1 d .
H6M H 0.4839 0.2839 -0.0403 0.184 Uiso 1 1 calc R
O7 O 0.6557(3) 1.1026(4) 0.8096(3) 0.0299(15) Uani 1 1 d .
O8 O 0.8996(3) 0.4838(4) 0.9271(3) 0.0381(15) Uani 1 1 d .
O9 O 0.8075(3) 0.4010(4) 0.9452(3) 0.0418(17) Uani 1 1 d .
O10 O 0.6846(3) 0.6620(4) 0.8361(4) 0.0408(16) Uani 1 1 d .
O11 O 0.6931(4) 0.5676(5) 0.7608(3) 0.0476(18) Uani 1 1 d .
O12 O 0.9206(4) 0.3742(5) 1.0003(4) 0.0485(19) Uani 1 1 d .
O13 O 0.6322(4) 0.7041(6) 0.7410(4) 0.070(2) Uani 1 1 d .
O14 O 0.7739(3) 1.0989(4) 0.6386(3) 0.0325(15) Uani 1 1 d .
O15 O 0.6580(3) 0.4993(4) 0.8977(3) 0.0334(15) Uani 1 1 d .
H15 H 0.6214 0.5201 0.8721 0.050 Uiso 1 1 calc R
O16 O 0.8460(3) 0.4652(5) 0.7946(3) 0.0427(16) Uani 1 1 d .
H16 H 0.8108 0.4900 0.8054 0.064 Uiso 1 1 calc R
Ru2 Ru 0.91836(4) 0.83042(4) 0.77280(4) 0.02609(17) Uani 1 1 d .
Ru1 Ru 0.60962(4) 1.20409(4) 0.74704(4) 0.02645(17) Uani 1 1 d .
Tb1 Tb 0.77093(2) 0.52463(3) 0.86174(2) 0.02741(11) Uani 1 1 d .
K1 K 0.76350(10) 1.01469(14) 0.75874(9) 0.0340(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'
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
O1 C1 C33 126.2(8) .
O1 C1 C18 116.7(8) .
C33 C1 C18 117.1(8) .
O15 C1M H1M1 109.5 .
O15 C1M H1M2 109.5 .
H1M1 C1M H1M2 109.5 .
O15 C1M H1M3 109.5 .
H1M1 C1M H1M3 109.5 .
H1M2 C1M H1M3 109.5 .
C32 C2 C39 121.4(9) .
C32 C2 H2 119.3 .
C39 C2 H2 119.3 .
O16 C2M H2M1 109.5 .
O16 C2M H2M2 109.5 .
H2M1 C2M H2M2 109.5 .
O16 C2M H2M3 109.5 .
H2M1 C2M H2M3 109.5 .
H2M2 C2M H2M3 109.5 .
N2 C3 Ru1 170.5(7) 1_565
O1M C3M H3M1 109.5 .
O1M C3M H3M2 109.5 .
H3M1 C3M H3M2 109.5 .
O1M C3M H3M3 109.5 .
H3M1 C3M H3M3 109.5 .
H3M2 C3M H3M3 109.5 .
N1 C4 Ru2 173.0(7) .
O17 C4M H4M1 109.5 .
O17 C4M H4M2 109.5 .
H4M1 C4M H4M2 109.5 .
O17 C4M H4M3 109.5 .
H4M1 C4M H4M3 109.5 .
H4M2 C4M H4M3 109.5 .
N10 C5 Ru2 176.2(8) .
O3 C6 H6A 109.5 .
O3 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
O3 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
O6M C6M H6M1 109.5 .
O6M C6M H6M2 109.5 .
H6M1 C6M H6M2 109.5 .
O6M C6M H6M3 109.5 .
H6M1 C6M H6M3 109.5 .
H6M2 C6M H6M3 109.5 .
C30 C7 C16 119.4(8) .
C30 C7 H7 120.3 .
C16 C7 H7 120.3 .
O14 C8 H8A 109.5 .
O14 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
O14 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
O4 C9 H9A 109.5 .
O4 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
O4 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C37 C10 C32 119.3(8) .
C37 C10 C11 124.0(8) .
C32 C10 C11 116.4(8) .
N8 C11 C10 124.6(8) .
N8 C11 H11 117.7 .
C10 C11 H11 117.7 .
O5 C12 H12A 109.5 .
O5 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
O5 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
O7 C13 C24 116.3(7) .
O7 C13 C26 125.6(8) .
C24 C13 C26 118.1(8) .
N5 C14 C27 127.6(8) .
N5 C14 H033 116.2 .
C27 C14 H033 116.2 .
C28 C15 C31 119.0(9) .
C28 C15 H034 120.5 .
C31 C15 H034 120.5 .
C24 C16 C7 119.4(8) .
C24 C16 H035 120.3 .
C7 C16 H035 120.3 .
N9 C17 Ru1 172.9(8) .
C21 C18 O4 125.0(8) .
C21 C18 C1 121.8(8) .
O4 C18 C1 113.3(8) .
O6 C19 C25 117.3(7) .
O6 C19 C27 125.3(8) .
C25 C19 C27 117.2(8) .
N6 C20 C26 126.4(8) .
N6 C20 H041 116.8 .
C26 C20 H041 116.8 .
C18 C21 C22 120.1(8) .
C18 C21 H044 119.9 .
C22 C21 H044 119.9 .
C36 C22 C21 118.7(9) .
C36 C22 H047 120.6 .
C21 C22 H047 120.6 .
C35 C23 N5 108.8(8) .
C35 C23 H05A 109.9 .
N5 C23 H05A 109.9 .
C35 C23 H05B 109.9 .
N5 C23 H05B 109.9 .
H05A C23 H05B 108.3 .
C16 C24 O5 124.4(8) .
C16 C24 C13 122.3(8) .
O5 C24 C13 113.3(7) .
C31 C25 O14 126.6(8) .
C31 C25 C19 121.7(8) .
O14 C25 C19 111.7(7) .
C30 C26 C13 117.6(8) .
C30 C26 C20 119.2(8) .
C13 C26 C20 122.9(8) .
C28 C27 C19 118.5(8) .
C28 C27 C14 118.3(8) .
C19 C27 C14 123.0(8) .
C15 C28 C27 122.4(8) .
C15 C28 H061 118.8 .
C27 C28 H061 118.8 .
N7 C29 C34 109.6(7) .
N7 C29 H06A 109.8 .
C34 C29 H06A 109.8 .
N7 C29 H06B 109.8 .
C34 C29 H06B 109.8 .
H06A C29 H06B 108.2 .
C7 C30 C26 123.1(9) .
C7 C30 H064 118.4 .
C26 C30 H064 118.4 .
C25 C31 C15 121.0(9) .
C25 C31 H066 119.5 .
C15 C31 H066 119.5 .
C2 C32 C10 120.3(9) .
C2 C32 H067 119.8 .
C10 C32 H067 119.8 .
C36 C33 C1 119.5(8) .
C36 C33 C40 116.7(8) .
C1 C33 C40 123.8(8) .
C29 C34 N8 106.8(7) .
C29 C34 H07A 110.4 .
N8 C34 H07A 110.4 .
C29 C34 H07B 110.4 .
N8 C34 H07B 110.4 .
H07A C34 H07B 108.6 .
C23 C35 N6 109.5(8) .
C23 C35 H08A 109.8 .
N6 C35 H08A 109.8 .
C23 C35 H08B 109.8 .
N6 C35 H08B 109.8 .
H08A C35 H08B 108.2 .
C22 C36 C33 122.8(8) .
C22 C36 H084 118.6 .
C33 C36 H084 118.6 .
O2 C37 C10 125.3(8) .
O2 C37 C38 116.9(8) .
C10 C37 C38 117.7(8) .
N7 C40 C33 126.0(8) .
N7 C40 H088 117.0 .
C33 C40 H088 117.0 .
O3 C38 C39 124.7(8) .
O3 C38 C37 113.7(7) .
C39 C38 C37 121.5(8) .
C38 C39 C2 119.6(9) .
C38 C39 H095 120.2 .
C2 C39 H095 120.2 .
C4 N1 Tb1 165.3(7) .
C3 N2 Tb1 169.8(7) 1_545
O12 N3 O8 122.4(8) .
O12 N3 O9 121.0(8) .
O8 N3 O9 116.5(8) .
O12 N3 Tb1 178.4(6) .
O8 N3 Tb1 59.1(4) .
O9 N3 Tb1 57.5(4) .
O13 N4 O10 122.2(9) .
O13 N4 O11 121.9(10) .
O10 N4 O11 115.9(8) .
O13 N4 Tb1 172.9(6) .
O10 N4 Tb1 59.1(4) .
O11 N4 Tb1 57.5(5) .
C14 N5 C23 123.6(8) .
C14 N5 Ru1 124.8(6) .
C23 N5 Ru1 111.6(6) .
C20 N6 C35 121.6(8) .
C20 N6 Ru1 125.9(6) .
C35 N6 Ru1 112.4(6) .
C40 N7 C29 124.0(8) .
C40 N7 Ru2 125.2(6) .
C29 N7 Ru2 110.8(6) .
C11 N8 C34 123.4(7) .
C11 N8 Ru2 125.8(6) .
C34 N8 Ru2 110.8(6) .
C1 O1 Ru2 122.8(5) .
C1 O1 K1 128.8(5) .
Ru2 O1 K1 101.2(2) .
C3M O1M H1M 109.5 .
C37 O2 Ru2 123.1(5) .
C37 O2 K1 128.2(5) .
Ru2 O2 K1 103.2(2) .
C4M O17 H1W 109.5 .
C38 O3 C6 117.4(7) .
C38 O3 K1 124.0(5) .
C6 O3 K1 118.3(5) .
C18 O4 C9 117.4(7) .
C18 O4 K1 124.9(5) .
C9 O4 K1 117.5(6) .
C24 O5 C12 117.1(7) .
C24 O5 K1 125.6(5) .
C12 O5 K1 116.9(5) .
C19 O6 Ru1 124.4(5) .
C19 O6 K1 129.3(5) .
Ru1 O6 K1 102.8(2) .
C6M O6M H6M 109.5 .
C13 O7 Ru1 123.9(5) .
C13 O7 K1 128.3(5) .
Ru1 O7 K1 104.5(2) .
N3 O8 Tb1 95.4(5) .
N3 O9 Tb1 96.8(5) .
N4 O10 Tb1 94.7(5) .
N4 O11 Tb1 96.0(6) .
C25 O14 C8 116.8(7) .
C25 O14 K1 125.7(5) .
C8 O14 K1 117.4(5) .
C1M O15 H15 109.5 .
C2M O16 H16 109.5 .
N7 Ru2 N8 84.2(3) .
N7 Ru2 O2 174.1(3) .
N8 Ru2 O2 90.9(3) .
N7 Ru2 O1 92.3(3) .
N8 Ru2 O1 175.8(3) .
O2 Ru2 O1 92.8(2) .
N7 Ru2 C5 86.2(3) .
N8 Ru2 C5 92.3(3) .
O2 Ru2 C5 90.8(3) .
O1 Ru2 C5 89.6(3) .
N7 Ru2 C4 91.7(3) .
N8 Ru2 C4 85.9(3) .
O2 Ru2 C4 91.2(3) .
O1 Ru2 C4 92.0(3) .
C5 Ru2 C4 177.4(3) .
N7 Ru2 K1 139.1(2) .
N8 Ru2 K1 136.5(2) .
O2 Ru2 K1 45.69(16) .
O1 Ru2 K1 47.24(17) .
C5 Ru2 K1 87.8(2) .
C4 Ru2 K1 94.8(2) .
N6 Ru1 N5 84.1(3) .
N6 Ru1 O7 92.1(3) .
N5 Ru1 O7 174.7(3) .
N6 Ru1 O6 176.1(3) .
N5 Ru1 O6 92.7(3) .
O7 Ru1 O6 91.2(2) .
N6 Ru1 C17 87.0(3) .
N5 Ru1 C17 91.2(3) .
O7 Ru1 C17 92.3(3) .
O6 Ru1 C17 90.8(3) .
N6 Ru1 C3 89.9(3) .
N5 Ru1 C3 84.9(3) .
O7 Ru1 C3 91.4(3) .
O6 Ru1 C3 92.1(3) .
C17 Ru1 C3 175.3(3) .
N6 Ru1 K1 137.1(2) .
N5 Ru1 K1 138.7(2) .
O7 Ru1 K1 44.96(16) .
O6 Ru1 K1 46.21(16) .
C17 Ru1 K1 92.7(2) .
C3 Ru1 K1 92.0(2) .
O11 Tb1 N2 75.9(3) .
O11 Tb1 O10 52.5(2) .
N2 Tb1 O10 114.4(2) .
O11 Tb1 N1 81.8(2) .
N2 Tb1 N1 141.6(3) .
O10 Tb1 N1 73.0(2) .
O11 Tb1 O9 148.0(2) .
N2 Tb1 O9 72.9(3) .
O10 Tb1 O9 138.4(2) .
N1 Tb1 O9 128.2(2) .
O11 Tb1 O8 148.0(2) .
N2 Tb1 O8 105.0(2) .
O10 Tb1 O8 140.5(2) .
N1 Tb1 O8 78.6(2) .
O9 Tb1 O8 51.2(2) .
O11 Tb1 N4 26.6(2) .
N2 Tb1 N4 97.2(3) .
O10 Tb1 N4 26.1(2) .
N1 Tb1 N4 73.5(2) .
O9 Tb1 N4 155.1(2) .
O8 Tb1 N4 152.1(2) .
O11 Tb1 N3 160.6(2) .
N2 Tb1 N3 89.3(3) .
O10 Tb1 N3 146.9(2) .
N1 Tb1 N3 103.3(2) .
O9 Tb1 N3 25.7(2) .
O8 Tb1 N3 25.55(19) .
N4 Tb1 N3 172.7(3) .
O2 K1 O7 151.75(18) .
O2 K1 O5 107.70(17) .
O7 K1 O5 54.09(16) .
O2 K1 O6 127.00(19) .
O7 K1 O6 61.53(17) .
O5 K1 O6 115.21(17) .
O2 K1 O1 62.59(18) .
O7 K1 O1 124.4(2) .
O5 K1 O1 79.28(18) .
O6 K1 O1 152.62(17) .
O2 K1 O3 54.02(17) .
O7 K1 O3 107.12(18) .
O5 K1 O3 107.72(19) .
O6 K1 O3 83.51(17) .
O1 K1 O3 115.38(17) .
O2 K1 O4 114.90(18) .
O7 K1 O4 81.29(18) .
O5 K1 O4 70.05(19) .
O6 K1 O4 108.09(18) .
O1 K1 O4 52.93(16) .
O3 K1 O4 168.14(18) .
O2 K1 O14 81.22(17) .
O7 K1 O14 113.61(17) .
O5 K1 O14 166.59(17) .
O6 K1 O14 52.11(16) .
O1 K1 O14 114.03(17) .
O3 K1 O14 68.96(18) .
O4 K1 O14 115.92(19) .
O2 K1 Ru2 31.14(13) .
O7 K1 Ru2 149.11(14) .
O5 K1 Ru2 95.34(12) .
O6 K1 Ru2 149.34(13) .
O1 K1 Ru2 31.52(12) .
O3 K1 Ru2 84.75(12) .
O4 K1 Ru2 83.89(12) .
O14 K1 Ru2 97.23(12) .
O2 K1 Ru1 149.99(14) .
O7 K1 Ru1 30.55(13) .
O5 K1 Ru1 84.45(12) .
O6 K1 Ru1 30.98(11) .
O1 K1 Ru1 147.39(14) .
O3 K1 Ru1 96.40(12) .
O4 K1 Ru1 94.97(12) .
O14 K1 Ru1 83.07(11) .
Ru2 K1 Ru1 178.83(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.299(10) .
C1 C33 1.414(12) .
C1 C18 1.433(12) .
C1M O15 1.430(10) .
C1M H1M1 0.9600 .
C1M H1M2 0.9600 .
C1M H1M3 0.9600 .
C2 C32 1.349(13) .
C2 C39 1.399(12) .
C2 H2 0.9300 .
C2M O16 1.433(12) .
C2M H2M1 0.9600 .
C2M H2M2 0.9600 .
C2M H2M3 0.9600 .
C3 N2 1.137(10) 1_565
C3 Ru1 2.079(9) .
C3M O1M 1.415(10) .
C3M H3M1 0.9600 .
C3M H3M2 0.9600 .
C3M H3M3 0.9600 .
C4 N1 1.152(10) .
C4 Ru2 2.083(9) .
C4M O17 1.412(12) .
C4M H4M1 0.9600 .
C4M H4M2 0.9600 .
C4M H4M3 0.9600 .
C5 N10 1.156(10) .
C5 Ru2 2.060(9) .
C6 O3 1.431(11) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C6M O6M 1.376(16) .
C6M H6M1 0.9600 .
C6M H6M2 0.9600 .
C6M H6M3 0.9600 .
C7 C30 1.357(12) .
C7 C16 1.415(11) .
C7 H7 0.9300 .
C8 O14 1.437(9) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 O4 1.423(10) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C37 1.415(12) .
C10 C32 1.434(13) .
C10 C11 1.447(12) .
C11 N8 1.262(11) .
C11 H11 0.9300 .
C12 O5 1.425(10) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 O7 1.315(10) .
C13 C24 1.422(12) .
C13 C26 1.428(12) .
C14 N5 1.274(11) .
C14 C27 1.442(13) .
C14 H033 0.9300 .
C15 C28 1.363(13) .
C15 C31 1.412(13) .
C15 H034 0.9300 .
C16 C24 1.352(12) .
C16 H035 0.9300 .
C17 N9 1.150(11) .
C17 Ru1 2.076(10) .
C18 C21 1.371(12) .
C18 O4 1.376(10) .
C19 O6 1.304(10) .
C19 C25 1.433(12) .
C19 C27 1.439(11) .
C20 N6 1.283(11) .
C20 C26 1.432(12) .
C20 H041 0.9300 .
C21 C22 1.417(12) .
C21 H044 0.9300 .
C22 C36 1.359(12) .
C22 H047 0.9300 .
C23 C35 1.477(14) .
C23 N5 1.506(11) .
C23 H05A 0.9700 .
C23 H05B 0.9700 .
C24 O5 1.386(9) .
C25 C31 1.350(12) .
C25 O14 1.371(10) .
C26 C30 1.402(12) .
C27 C28 1.411(12) .
C28 H061 0.9300 .
C29 N7 1.487(10) .
C29 C34 1.493(13) .
C29 H06A 0.9700 .
C29 H06B 0.9700 .
C30 H064 0.9300 .
C31 H066 0.9300 .
C32 H067 0.9300 .
C33 C36 1.403(13) .
C33 C40 1.443(12) .
C34 N8 1.512(11) .
C34 H07A 0.9700 .
C34 H07B 0.9700 .
C35 N6 1.477(11) .
C35 H08A 0.9700 .
C35 H08B 0.9700 .
C36 H084 0.9300 .
C37 O2 1.295(10) .
C37 C38 1.426(12) .
C40 N7 1.275(11) .
C40 H088 0.9300 .
C38 O3 1.366(9) .
C38 C39 1.372(13) .
C39 H095 0.9300 .
N1 Tb1 2.458(6) .
N2 C3 1.137(10) 1_545
N2 Tb1 2.436(7) .
N3 O12 1.221(10) .
N3 O8 1.268(9) .
N3 O9 1.277(10) .
N3 Tb1 2.927(9) .
N4 O13 1.220(10) .
N4 O10 1.258(10) .
N4 O11 1.281(10) .
N4 Tb1 2.849(9) .
N5 Ru1 1.971(7) .
N6 Ru1 1.967(7) .
N7 Ru2 1.993(7) .
N8 Ru2 1.994(7) .
O1 Ru2 2.016(6) .
O1 K1 2.832(6) .
O1M H1M 0.8200 .
O2 Ru2 2.009(6) .
O2 K1 2.780(6) .
O17 H1W 0.8200 .
O3 K1 2.865(6) .
O4 K1 2.916(7) .
O5 K1 2.827(6) .
O6 Ru1 2.019(5) .
O6 K1 2.831(6) .
O6M H6M 0.8200 .
O7 Ru1 2.007(6) .
O7 K1 2.791(6) .
O8 Tb1 2.522(6) .
O9 Tb1 2.486(7) .
O10 Tb1 2.454(6) .
O11 Tb1 2.415(7) .
O14 K1 2.951(6) .
O15 H15 0.8200 .
O16 H16 0.8200 .
Ru2 K1 3.783(2) .
Ru1 K1 3.824(2) .
