#------------------------------------------------------------------------------
#$Date: 2016-06-18 12:01:25 +0300 (Sat, 18 Jun 2016) $
#$Revision: 183734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/54/7055485.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_7055485
loop_
_publ_author_name
'Zhang, Lu-Yin'
'Li, Kang'
'Pan, Mei'
'Fan, Ya-Nan'
'Wang, Hai-Ping'
'Su, Cheng-Yong'
_publ_section_title
;
 Observation of cascade f → d → f energy transfer in
 sensitizing near-infrared (NIR) lanthanide complexes containing the
 Ru(ii) polypyridine metalloligand
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5379
_journal_paper_doi               10.1039/C6NJ00089D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C96 H104 F15 N18.5 O32.5 P2.5 Ru3 Tb'
_chemical_formula_weight         2861.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.316(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.9537(5)
_cell_length_b                   41.5149(9)
_cell_length_c                   23.8634(4)
_cell_measurement_temperature    150(2)
_cell_volume                     22528.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30200
_diffrn_reflns_theta_full        61.33
_diffrn_reflns_theta_max         61.33
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    7.534
_exptl_absorpt_correction_T_max  0.7045
_exptl_absorpt_correction_T_min  0.3142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         16789
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0826
_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)+(0.1378P)²+69.9603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2516
_reflns_number_gt                11219
_reflns_number_total             16789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00089d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7055485.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C96 H104 F15 N18.50 O32.50 P2.50 Ru3 Tb'
_cod_database_code               7055485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags
Ru1 Ru 0.17593(4) 0.03120(3) 0.78473(4) 0.0573(3) Uani 1 1 d .
Ru2 Ru 0.67876(5) -0.14828(2) 0.80361(4) 0.0595(3) Uani 1 1 d .
Ru3 Ru 0.69497(4) 0.18785(2) 0.80773(4) 0.0566(3) Uani 1 1 d .
Tb1 Tb 0.46643(3) 0.022090(15) 0.61627(2) 0.0360(2) Uani 1 1 d .
C1 C 0.2385(8) 0.0764(4) 0.8854(7) 0.089(5) Uani 1 1 d .
H1A H 0.2670 0.0599 0.8988 0.107 Uiso 1 1 calc R
C2 C 0.2441(10) 0.1038(5) 0.9172(8) 0.108(6) Uani 1 1 d .
H2A H 0.2758 0.1064 0.9528 0.130 Uiso 1 1 calc R
C3 C 0.2037(11) 0.1276(5) 0.8976(11) 0.121(7) Uani 1 1 d .
H3A H 0.2076 0.1468 0.9200 0.145 Uiso 1 1 calc R
C4 C 0.1582(11) 0.1247(5) 0.8470(9) 0.114(7) Uani 1 1 d .
H4A H 0.1300 0.1414 0.8335 0.137 Uiso 1 1 calc R
C5 C 0.1548(8) 0.0963(4) 0.8159(7) 0.086(5) Uani 1 1 d .
C6 C 0.1081(6) 0.0905(5) 0.7587(7) 0.081(5) Uani 1 1 d .
C7 C 0.0656(8) 0.1129(5) 0.7331(9) 0.108(7) Uani 1 1 d .
H7A H 0.0617 0.1327 0.7513 0.129 Uiso 1 1 calc R
C8 C 0.0275(8) 0.1033(6) 0.6757(10) 0.113(7) Uani 1 1 d U
H8A H -0.0036 0.1175 0.6560 0.136 Uiso 1 1 calc R
C9 C 0.0327(7) 0.0755(5) 0.6478(9) 0.103(6) Uani 1 1 d U
H9 H 0.0081 0.0706 0.6090 0.123 Uiso 1 1 calc R
C10 C 0.0753(6) 0.0553(4) 0.6792(6) 0.080(4) Uani 1 1 d .
H10A H 0.0788 0.0350 0.6621 0.096 Uiso 1 1 calc R
C11 C 0.1018(6) 0.0257(5) 0.8678(6) 0.096(6) Uani 1 1 d .
H11 H 0.1175 0.0460 0.8831 0.115 Uiso 1 1 calc R
C12 C 0.0646(7) 0.0092(7) 0.8923(7) 0.108(8) Uani 1 1 d .
H12A H 0.0536 0.0191 0.9232 0.130 Uiso 1 1 calc R
C13 C 0.0444(9) -0.0193(8) 0.8742(11) 0.145(13) Uani 1 1 d .
H13A H 0.0211 -0.0307 0.8933 0.174 Uiso 1 1 calc R
C14 C 0.0573(8) -0.0326(7) 0.8269(10) 0.135(9) Uani 1 1 d .
H14A H 0.0409 -0.0528 0.8113 0.162 Uiso 1 1 calc R
C15 C 0.0933(6) -0.0167(5) 0.8030(8) 0.090(6) Uani 1 1 d .
C16 C 0.1112(6) -0.0287(4) 0.7523(8) 0.087(5) Uani 1 1 d .
C17 C 0.0920(8) -0.0587(5) 0.7214(11) 0.107(6) Uani 1 1 d .
H17A H 0.0664 -0.0723 0.7340 0.128 Uiso 1 1 calc R
C18 C 0.1095(9) -0.0678(6) 0.6750(10) 0.115(6) Uani 1 1 d .
H18A H 0.0966 -0.0875 0.6547 0.139 Uiso 1 1 calc R
C19 C 0.1462(7) -0.0475(5) 0.6590(7) 0.091(5) Uani 1 1 d .
H19A H 0.1599 -0.0532 0.6270 0.109 Uiso 1 1 calc R
C20 C 0.1636(7) -0.0194(4) 0.6878(6) 0.084(5) Uani 1 1 d .
H20A H 0.1884 -0.0057 0.6742 0.101 Uiso 1 1 calc R
C21 C 0.2423(5) -0.0139(3) 0.8850(5) 0.057(3) Uani 1 1 d .
H21A H 0.2106 -0.0111 0.9004 0.069 Uiso 1 1 calc R
C22 C 0.2858(5) -0.0351(3) 0.9120(4) 0.047(3) Uani 1 1 d .
H22A H 0.2833 -0.0474 0.9447 0.056 Uiso 1 1 calc R
C23 C 0.3338(5) -0.0389(3) 0.8918(4) 0.048(3) Uani 1 1 d .
C24 C 0.3373(4) -0.0197(3) 0.8447(4) 0.040(2) Uani 1 1 d .
H24A H 0.3705 -0.0208 0.8311 0.048 Uiso 1 1 calc R
C25 C 0.2906(4) 0.0012(2) 0.8183(4) 0.037(2) Uani 1 1 d .
C26 C 0.2887(5) 0.0220(3) 0.7676(4) 0.043(2) Uani 1 1 d .
C27 C 0.3317(5) 0.0209(3) 0.7403(4) 0.041(2) Uani 1 1 d .
H27A H 0.3651 0.0074 0.7555 0.049 Uiso 1 1 calc R
C28 C 0.3263(5) 0.0396(3) 0.6907(4) 0.040(2) Uani 1 1 d .
C29 C 0.2775(4) 0.0596(3) 0.6702(4) 0.046(3) Uani 1 1 d .
H29A H 0.2729 0.0733 0.6372 0.056 Uiso 1 1 calc R
C30 C 0.2362(5) 0.0589(3) 0.6994(5) 0.050(3) Uani 1 1 d .
H30A H 0.2027 0.0724 0.6852 0.060 Uiso 1 1 calc R
C31 C 0.3802(5) -0.0637(3) 0.9186(4) 0.043(3) Uani 1 1 d .
C32 C 0.3719(4) 0.0357(3) 0.6601(4) 0.038(2) Uani 1 1 d .
C33 C 0.7233(9) -0.1121(4) 0.7145(6) 0.088(5) Uani 1 1 d .
H33A H 0.6859 -0.1020 0.7028 0.105 Uiso 1 1 calc R
C34 C 0.7598(10) -0.1046(4) 0.6850(8) 0.100(5) Uani 1 1 d .
H34A H 0.7487 -0.0897 0.6533 0.120 Uiso 1 1 calc R
C35 C 0.8141(10) -0.1189(5) 0.7017(8) 0.107(6) Uani 1 1 d .
H35A H 0.8415 -0.1142 0.6815 0.129 Uiso 1 1 calc R
C36 C 0.8285(8) -0.1404(4) 0.7489(8) 0.086(4) Uani 1 1 d .
H36A H 0.8662 -0.1503 0.7615 0.103 Uiso 1 1 calc R
C37 C 0.7885(7) -0.1472(4) 0.7766(7) 0.077(4) Uani 1 1 d .
C38 C 0.7991(6) -0.1707(3) 0.8258(6) 0.064(3) Uani 1 1 d .
C39 C 0.8519(6) -0.1862(4) 0.8504(7) 0.080(4) Uani 1 1 d .
H39A H 0.8845 -0.1816 0.8371 0.097 Uiso 1 1 calc R
C40 C 0.8572(8) -0.2087(4) 0.8944(7) 0.093(5) Uani 1 1 d .
H40A H 0.8928 -0.2202 0.9113 0.112 Uiso 1 1 calc R
C41 C 0.8101(8) -0.2138(4) 0.9125(6) 0.085(5) Uani 1 1 d .
H41A H 0.8129 -0.2290 0.9430 0.102 Uiso 1 1 calc R
C42 C 0.7576(6) -0.1973(3) 0.8878(5) 0.069(4) Uani 1 1 d .
H42A H 0.7254 -0.2014 0.9019 0.083 Uiso 1 1 calc R
C43 C 0.6536(9) -0.1899(4) 0.6934(6) 0.103(6) Uani 1 1 d .
H43A H 0.6781 -0.1753 0.6811 0.124 Uiso 1 1 calc R
C44 C 0.6278(9) -0.2152(5) 0.6560(8) 0.104(6) Uani 1 1 d U
H44A H 0.6352 -0.2180 0.6195 0.125 Uiso 1 1 calc R
C45 C 0.5936(9) -0.2349(5) 0.6719(9) 0.115(7) Uani 1 1 d U
H45A H 0.5745 -0.2514 0.6452 0.138 Uiso 1 1 calc R
C46 C 0.5831(8) -0.2329(4) 0.7287(9) 0.105(6) Uani 1 1 d .
H46 H 0.5605 -0.2483 0.7417 0.126 Uiso 1 1 calc R
C47 C 0.6103(7) -0.2056(4) 0.7631(7) 0.088(5) Uani 1 1 d .
C48 C 0.5989(6) -0.1985(3) 0.8186(6) 0.069(4) Uani 1 1 d .
C49 C 0.5656(8) -0.2158(4) 0.8436(8) 0.097(6) Uani 1 1 d .
H49A H 0.5480 -0.2352 0.8255 0.116 Uiso 1 1 calc R
C50 C 0.5570(7) -0.2060(5) 0.8933(8) 0.093(5) Uani 1 1 d .
H50A H 0.5347 -0.2189 0.9114 0.112 Uiso 1 1 calc R
C51 C 0.5804(7) -0.1770(4) 0.9188(6) 0.082(4) Uani 1 1 d .
H51A H 0.5733 -0.1692 0.9534 0.098 Uiso 1 1 calc R
C52 C 0.6139(6) -0.1602(4) 0.8926(5) 0.070(4) Uani 1 1 d .
H52A H 0.6300 -0.1402 0.9094 0.084 Uiso 1 1 calc R
C53 C 0.5664(6) -0.1213(3) 0.7169(5) 0.067(4) Uani 1 1 d .
H53A H 0.5575 -0.1428 0.7030 0.080 Uiso 1 1 calc R
C54 C 0.5304(6) -0.0958(3) 0.6874(5) 0.062(3) Uani 1 1 d .
H54A H 0.4983 -0.1000 0.6527 0.074 Uiso 1 1 calc R
C55 C 0.5415(5) -0.0648(3) 0.7087(4) 0.049(3) Uani 1 1 d .
C56 C 0.5882(5) -0.0599(3) 0.7606(4) 0.046(3) Uani 1 1 d .
H56A H 0.5959 -0.0388 0.7769 0.056 Uiso 1 1 calc R
C57 C 0.6226(5) -0.0848(3) 0.7880(4) 0.046(3) Uani 1 1 d .
C58 C 0.6730(5) -0.0819(3) 0.8432(4) 0.047(3) Uani 1 1 d .
C59 C 0.6868(5) -0.0538(3) 0.8753(4) 0.052(3) Uani 1 1 d .
H59A H 0.6630 -0.0351 0.8629 0.063 Uiso 1 1 calc R
C60 C 0.7356(5) -0.0526(3) 0.9260(4) 0.050(3) Uani 1 1 d .
C61 C 0.7675(5) -0.0808(3) 0.9429(5) 0.060(3) Uani 1 1 d .
H61A H 0.8007 -0.0809 0.9775 0.072 Uiso 1 1 calc R
C62 C 0.7514(5) -0.1090(3) 0.9098(5) 0.059(3) Uani 1 1 d .
H62A H 0.7737 -0.1281 0.9224 0.071 Uiso 1 1 calc R
C63 C 0.5102(5) -0.0364(3) 0.6748(4) 0.045(3) Uani 1 1 d .
C64 C 0.7523(5) -0.0212(3) 0.9601(5) 0.058(3) Uani 1 1 d .
C65 C 0.5843(6) 0.2063(4) 0.7082(5) 0.070(4) Uani 1 1 d .
H65A H 0.5858 0.1849 0.6947 0.084 Uiso 1 1 calc R
C66 C 0.5398(7) 0.2260(4) 0.6771(6) 0.079(4) Uani 1 1 d .
H66A H 0.5099 0.2181 0.6435 0.094 Uiso 1 1 calc R
C67 C 0.5386(7) 0.2577(5) 0.6951(8) 0.098(5) Uani 1 1 d .
H67A H 0.5087 0.2721 0.6736 0.117 Uiso 1 1 calc R
C68 C 0.5817(8) 0.2676(4) 0.7449(7) 0.091(5) Uani 1 1 d .
H68A H 0.5814 0.2891 0.7584 0.109 Uiso 1 1 calc R
C69 C 0.6257(7) 0.2467(3) 0.7758(6) 0.078(4) Uani 1 1 d .
C70 C 0.6760(7) 0.2553(4) 0.8275(7) 0.081(4) Uani 1 1 d .
C71 C 0.6801(10) 0.2857(4) 0.8544(9) 0.114(7) Uani 1 1 d .
H71A H 0.6505 0.3015 0.8398 0.137 Uiso 1 1 calc R
C72 C 0.7276(12) 0.2916(5) 0.9016(11) 0.144(10) Uani 1 1 d .
H72A H 0.7322 0.3122 0.9199 0.173 Uiso 1 1 calc R
C73 C 0.7703(10) 0.2676(5) 0.9242(9) 0.129(8) Uani 1 1 d .
H73A H 0.8030 0.2719 0.9583 0.155 Uiso 1 1 calc R
C74 C 0.7647(7) 0.2376(4) 0.8966(6) 0.085(5) Uani 1 1 d .
H74A H 0.7941 0.2216 0.9107 0.102 Uiso 1 1 calc R
C75 C 0.7368(8) 0.2114(4) 0.7073(7) 0.086(5) Uani 1 1 d .
H75A H 0.6973 0.2183 0.6898 0.104 Uiso 1 1 calc R
C76 C 0.7765(9) 0.2177(4) 0.6780(7) 0.091(5) Uani 1 1 d .
H76 H 0.7660 0.2295 0.6420 0.109 Uiso 1 1 calc R
C77 C 0.8322(9) 0.2061(5) 0.7035(7) 0.101(6) Uani 1 1 d .
H77A H 0.8603 0.2088 0.6833 0.121 Uiso 1 1 calc R
C78 C 0.8488(7) 0.1908(4) 0.7561(6) 0.081(4) Uani 1 1 d .
H78A H 0.8881 0.1837 0.7737 0.097 Uiso 1 1 calc R
C79 C 0.8073(6) 0.1859(3) 0.7830(5) 0.062(3) Uani 1 1 d .
C80 C 0.8176(6) 0.1673(3) 0.8383(6) 0.065(3) Uani 1 1 d .
C81 C 0.8721(6) 0.1535(4) 0.8692(6) 0.075(4) Uani 1 1 d .
H81A H 0.9058 0.1565 0.8570 0.089 Uiso 1 1 calc R
C82 C 0.8742(6) 0.1354(4) 0.9179(7) 0.081(4) Uani 1 1 d .
H82A H 0.9103 0.1255 0.9395 0.097 Uiso 1 1 calc R
C83 C 0.8269(6) 0.1312(4) 0.9360(6) 0.074(4) Uani 1 1 d .
H83A H 0.8291 0.1179 0.9691 0.089 Uiso 1 1 calc R
C84 C 0.7747(6) 0.1466(3) 0.9053(5) 0.070(4) Uani 1 1 d .
H84A H 0.7415 0.1446 0.9188 0.083 Uiso 1 1 calc R
C85 C 0.6712(5) 0.1316(3) 0.7225(4) 0.049(3) Uani 1 1 d .
H85A H 0.7018 0.1404 0.7097 0.059 Uiso 1 1 calc R
C86 C 0.6408(5) 0.1045(3) 0.6916(4) 0.047(3) Uani 1 1 d .
H86A H 0.6512 0.0948 0.6602 0.057 Uiso 1 1 calc R
C87 C 0.5950(5) 0.0930(2) 0.7097(4) 0.042(2) Uani 1 1 d .
C88 C 0.5849(5) 0.1063(3) 0.7585(4) 0.042(2) Uani 1 1 d .
H88A H 0.5553 0.0975 0.7726 0.050 Uiso 1 1 calc R
C89 C 0.6179(5) 0.1325(3) 0.7871(4) 0.042(2) Uani 1 1 d .
C90 C 0.6072(5) 0.1480(3) 0.8374(4) 0.049(3) Uani 1 1 d .
C91 C 0.5667(5) 0.1383(3) 0.8633(4) 0.049(3) Uani 1 1 d .
H91A H 0.5438 0.1195 0.8497 0.059 Uiso 1 1 calc R
C92 C 0.5593(6) 0.1563(3) 0.9104(4) 0.056(3) Uani 1 1 d .
C93 C 0.5941(7) 0.1826(3) 0.9296(5) 0.072(4) Uani 1 1 d .
H93A H 0.5904 0.1949 0.9619 0.086 Uiso 1 1 calc R
C94 C 0.6343(6) 0.1914(3) 0.9023(5) 0.065(3) Uani 1 1 d .
H94A H 0.6581 0.2098 0.9165 0.079 Uiso 1 1 calc R
C95 C 0.5542(4) 0.0668(2) 0.6764(4) 0.037(2) Uani 1 1 d .
C96 C 0.5143(7) 0.1464(3) 0.9386(5) 0.060(3) Uani 1 1 d .
N1 N 0.1938(5) 0.0719(3) 0.8353(5) 0.064(3) Uani 1 1 d .
N2 N 0.1138(5) 0.0619(3) 0.7338(5) 0.074(3) Uani 1 1 d .
N3 N 0.1156(5) 0.0122(4) 0.8210(5) 0.079(4) Uani 1 1 d .
N4 N 0.1480(4) -0.0097(3) 0.7341(5) 0.066(3) Uani 1 1 d .
N5 N 0.2427(4) 0.0036(2) 0.8370(3) 0.049(2) Uani 1 1 d .
N6 N 0.2403(4) 0.0407(2) 0.7462(3) 0.051(2) Uani 1 1 d .
N7 N 0.7348(6) -0.1331(3) 0.7597(5) 0.072(3) Uani 1 1 d .
N8 N 0.7517(5) -0.1761(2) 0.8447(4) 0.061(3) Uani 1 1 d .
N9 N 0.6457(6) -0.1851(3) 0.7451(5) 0.077(3) Uani 1 1 d .
N10 N 0.6254(5) -0.1706(3) 0.8440(4) 0.064(3) Uani 1 1 d .
N11 N 0.6138(5) -0.1156(2) 0.7648(4) 0.060(3) Uani 1 1 d .
N12 N 0.7045(4) -0.1094(2) 0.8600(4) 0.058(3) Uani 1 1 d .
N13 N 0.6264(5) 0.2162(2) 0.7574(4) 0.063(3) Uani 1 1 d .
N14 N 0.7159(5) 0.2316(3) 0.8485(5) 0.073(3) Uani 1 1 d .
N15 N 0.7506(5) 0.1961(2) 0.7596(4) 0.066(3) Uani 1 1 d .
N16 N 0.7702(4) 0.1641(2) 0.8574(4) 0.056(3) Uani 1 1 d .
N17 N 0.6604(4) 0.1454(2) 0.7676(4) 0.046(2) Uani 1 1 d .
N18 N 0.6414(4) 0.1752(2) 0.8563(4) 0.051(2) Uani 1 1 d .
N19 N 0.0000 0.1897(8) 0.7500 0.22(3) Uani 1 2 d S
O1W O 0.3858(3) 0.00638(18) 0.5338(3) 0.0462(17) Uani 1 1 d .
O1 O 0.3681(5) -0.0851(3) 0.9473(6) 0.113(4) Uani 1 1 d .
O2W O 0.5193(3) -0.0035(2) 0.5584(3) 0.058(2) Uani 1 1 d .
O2 O 0.4292(4) -0.0599(2) 0.9147(4) 0.072(2) Uani 1 1 d .
O3 O 0.4048(3) 0.01112(18) 0.6745(3) 0.0437(17) Uani 1 1 d .
O3W O 0.4629(3) 0.06497(17) 0.5497(3) 0.0457(17) Uani 1 1 d .
O4 O 0.3778(3) 0.05570(17) 0.6231(3) 0.0420(16) Uani 1 1 d .
O4W O 0.6198(4) 0.0410(2) 0.5498(3) 0.061(2) Uani 1 1 d .
O5 O 0.4630(3) -0.03981(18) 0.6330(3) 0.0510(19) Uani 1 1 d .
O5W O 0.2849(6) 0.0860(4) 0.5402(5) 0.134(5) Uani 1 1 d .
O6 O 0.5344(3) -0.00894(17) 0.6898(3) 0.0439(17) Uani 1 1 d .
O6W O 0.3787(5) 0.1264(4) 0.9409(5) 0.119(4) Uani 1 1 d .
O7 O 0.7173(3) 0.00143(19) 0.9483(3) 0.0520(19) Uani 1 1 d .
O7W O 0.3502(8) 0.1933(5) 0.9218(6) 0.172(8) Uani 1 1 d .
O8 O 0.8018(5) -0.0212(2) 0.9977(5) 0.097(4) Uani 1 1 d .
O8W O 0.7134(7) -0.2087(4) 1.0072(6) 0.141(5) Uani 1 1 d .
O9 O 0.5696(3) 0.04926(17) 0.6405(3) 0.0461(17) Uani 1 1 d .
O9W O 0.4069(9) -0.0852(3) 0.5440(5) 0.157(7) Uani 1 1 d .
O10 O 0.5059(3) 0.06472(18) 0.6841(3) 0.0432(17) Uani 1 1 d .
O10W O 0.8214(7) 0.2385(4) 0.5634(5) 0.148(6) Uani 1 1 d .
O11 O 0.4824(3) 0.1234(2) 0.9192(3) 0.058(2) Uani 1 1 d .
O11W O 0.1888(8) 0.0485(4) 0.5009(6) 0.164(8) Uani 1 1 d .
O12 O 0.5154(7) 0.1627(3) 0.9827(5) 0.122(5) Uani 1 1 d .
O12W O 0.5018(9) -0.1167(5) 0.5600(7) 0.205(11) Uani 1 1 d .
O13 O 0.0000 0.2163(9) 0.7500 0.31(3) Uani 1 2 d S
O14W O 0.6379(9) -0.1498(4) 0.5734(7) 0.162(6) Uani 1 1 d .
O14 O 0.0128(12) 0.1797(7) 0.7944(12) 0.260(16) Uani 1 1 d .
O15W O 0.5438(11) -0.2192(4) 1.0250(9) 0.194(8) Uani 1 1 d .
O16W O 0.8546(9) -0.0888(5) 0.5910(9) 0.181(7) Uiso 1 1 d .
O17W O 0.7752(11) 0.3608(6) 0.9750(11) 0.234(10) Uiso 1 1 d .
O19W O 0.091(2) 0.0218(10) 1.032(2) 0.39(2) Uiso 1 1 d .
O18W O 0.6741(14) 0.3499(8) 0.9257(14) 0.304(15) Uiso 1 1 d .
O13W O 0.1011(13) 0.0403(7) 0.5559(13) 0.272(13) Uiso 1 1 d .
P1 P 1.0000 -0.14330(18) 0.7500 0.115(3) Uani 1 2 d SD
F1 F 1.0311(6) -0.1456(7) 0.7031(7) 0.257(12) Uani 1 1 d D
P2 P 0.9197(3) -0.1301(2) 1.0116(4) 0.180(3) Uani 1 1 d DU
F2 F 0.9577(12) -0.1657(5) 0.7078(8) 0.299(14) Uani 1 1 d D
P3 P 0.9227(3) 0.21884(17) 1.0252(3) 0.165(3) Uani 1 1 d D
F3 F 1.0385(11) -0.1170(5) 0.7832(9) 0.293(14) Uani 1 1 d D
F4 F 0.8978(7) -0.1133(5) 0.9494(6) 0.198(6) Uani 1 1 d DU
F5 F 0.9019(6) -0.1009(3) 1.0429(5) 0.147(4) Uani 1 1 d DU
F6 F 0.9439(9) -0.1474(4) 1.0719(7) 0.254(8) Uani 1 1 d DU
F7 F 0.9389(9) -0.1595(5) 0.9802(9) 0.259(8) Uani 1 1 d DU
F8 F 0.9842(6) -0.1157(5) 1.0231(8) 0.228(7) Uani 1 1 d DU
F9 F 0.8567(6) -0.1459(4) 0.9999(6) 0.179(5) Uani 1 1 d DU
F10 F 0.9231(9) 0.2396(4) 1.0759(7) 0.230(9) Uani 1 1 d D
F11 F 0.9891(6) 0.2246(7) 1.0495(9) 0.298(15) Uani 1 1 d D
F12 F 0.9332(16) 0.2054(7) 0.9708(11) 0.363(19) Uani 1 1 d D
F13 F 0.8601(7) 0.2061(5) 1.0057(7) 0.230(9) Uani 1 1 d D
F14 F 0.9088(8) 0.2510(4) 0.9889(8) 0.221(8) Uani 1 1 d D
F15 F 0.9330(10) 0.1906(5) 1.0682(13) 0.35(2) Uani 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
N1 Ru1 N5 97.2(4) . .
N1 Ru1 N2 79.3(5) . .
N5 Ru1 N2 175.4(5) . .
N1 Ru1 N3 96.5(5) . .
N5 Ru1 N3 92.6(4) . .
N2 Ru1 N3 90.8(4) . .
N1 Ru1 N6 93.4(4) . .
N5 Ru1 N6 80.1(3) . .
N2 Ru1 N6 97.0(4) . .
N3 Ru1 N6 168.4(5) . .
N1 Ru1 N4 173.3(4) . .
N5 Ru1 N4 86.7(4) . .
N2 Ru1 N4 97.1(5) . .
N3 Ru1 N4 77.9(5) . .
N6 Ru1 N4 92.6(4) . .
N7 Ru2 N10 171.0(4) . .
N7 Ru2 N11 95.3(4) . .
N10 Ru2 N11 90.8(4) . .
N7 Ru2 N9 93.2(5) . .
N10 Ru2 N9 79.5(5) . .
N11 Ru2 N9 96.3(4) . .
N7 Ru2 N8 79.8(5) . .
N10 Ru2 N8 94.8(4) . .
N11 Ru2 N8 172.4(4) . .
N9 Ru2 N8 89.7(4) . .
N7 Ru2 N12 89.1(4) . .
N10 Ru2 N12 98.6(4) . .
N11 Ru2 N12 78.9(4) . .
N9 Ru2 N12 174.9(4) . .
N8 Ru2 N12 95.2(4) . .
N15 Ru3 N14 90.8(5) . .
N15 Ru3 N18 174.7(4) . .
N14 Ru3 N18 93.5(4) . .
N15 Ru3 N17 96.9(4) . .
N14 Ru3 N17 170.5(5) . .
N18 Ru3 N17 79.1(4) . .
N15 Ru3 N16 78.3(4) . .
N14 Ru3 N16 96.4(4) . .
N18 Ru3 N16 98.1(4) . .
N17 Ru3 N16 90.6(4) . .
N15 Ru3 N13 96.7(4) . .
N14 Ru3 N13 78.6(4) . .
N18 Ru3 N13 87.2(4) . .
N17 Ru3 N13 94.9(4) . .
N16 Ru3 N13 173.0(4) . .
O6 Tb1 O3 82.6(2) . .
O6 Tb1 O3W 141.0(3) . .
O3 Tb1 O3W 129.8(3) . .
O6 Tb1 O1W 131.0(2) . .
O3 Tb1 O1W 86.5(2) . .
O3W Tb1 O1W 78.6(2) . .
O6 Tb1 O10 82.4(2) . .
O3 Tb1 O10 86.1(2) . .
O3W Tb1 O10 79.7(2) . .
O1W Tb1 O10 144.3(2) . .
O6 Tb1 O2W 79.7(2) . .
O3 Tb1 O2W 142.5(3) . .
O3W Tb1 O2W 82.0(3) . .
O1W Tb1 O2W 80.8(2) . .
O10 Tb1 O2W 123.5(3) . .
O6 Tb1 O4 129.4(2) . .
O3 Tb1 O4 52.5(2) . .
O3W Tb1 O4 77.3(2) . .
O1W Tb1 O4 74.4(2) . .
O10 Tb1 O4 73.4(2) . .
O2W Tb1 O4 150.2(2) . .
O6 Tb1 O5 52.9(2) . .
O3 Tb1 O5 70.4(3) . .
O3W Tb1 O5 147.9(2) . .
O1W Tb1 O5 78.5(2) . .
O10 Tb1 O5 130.7(2) . .
O2W Tb1 O5 72.5(3) . .
O4 Tb1 O5 117.1(2) . .
O6 Tb1 O9 71.8(2) . .
O3 Tb1 O9 132.4(2) . .
O3W Tb1 O9 69.8(2) . .
O1W Tb1 O9 140.2(2) . .
O10 Tb1 O9 51.9(2) . .
O2W Tb1 O9 71.6(3) . .
O4 Tb1 O9 119.4(2) . .
O5 Tb1 O9 117.7(2) . .
O6 Tb1 C63 26.5(3) . .
O3 Tb1 C63 75.4(3) . .
O3W Tb1 C63 154.7(3) . .
O1W Tb1 C63 104.6(3) . .
O10 Tb1 C63 107.1(3) . .
O2W Tb1 C63 74.0(3) . .
O4 Tb1 C63 127.9(3) . .
O5 Tb1 C63 26.3(3) . .
O9 Tb1 C63 94.8(3) . .
O6 Tb1 C95 75.7(3) . .
O3 Tb1 C95 109.2(3) . .
O3W Tb1 C95 73.3(2) . .
O1W Tb1 C95 151.7(3) . .
O10 Tb1 C95 25.5(2) . .
O2W Tb1 C95 98.0(3) . .
O4 Tb1 C95 96.2(3) . .
O5 Tb1 C95 128.5(2) . .
O9 Tb1 C95 26.4(2) . .
C63 Tb1 C95 102.1(3) . .
O6 Tb1 C32 106.1(3) . .
O3 Tb1 C32 26.3(3) . .
O3W Tb1 C32 103.6(3) . .
O1W Tb1 C32 79.9(3) . .
O10 Tb1 C32 78.1(3) . .
O2W Tb1 C32 158.4(3) . .
O4 Tb1 C32 26.2(3) . .
O5 Tb1 C32 94.1(3) . .
O9 Tb1 C32 130.0(3) . .
C63 Tb1 C32 101.7(3) . .
C95 Tb1 C32 103.6(3) . .
N1 C1 C2 121.9(18) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C1 C2 C3 119(2) . .
C1 C2 H2A 120.5 . .
C3 C2 H2A 120.5 . .
C4 C3 C2 122(2) . .
C4 C3 H3A 119.0 . .
C2 C3 H3A 119.0 . .
C3 C4 C5 117(2) . .
C3 C4 H4A 121.7 . .
C5 C4 H4A 121.7 . .
N1 C5 C4 122.5(17) . .
N1 C5 C6 115.6(15) . .
C4 C5 C6 122.0(17) . .
N2 C6 C7 124.1(18) . .
N2 C6 C5 113.1(13) . .
C7 C6 C5 122.6(19) . .
C6 C7 C8 113.3(19) . .
C6 C7 H7A 123.3 . .
C8 C7 H7A 123.3 . .
C9 C8 C7 124.9(18) . .
C9 C8 H8A 117.6 . .
C7 C8 H8A 117.6 . .
C10 C9 C8 115(2) . .
C10 C9 H9 122.4 . .
C8 C9 H9 122.4 . .
C9 C10 N2 124.8(19) . .
C9 C10 H10A 117.6 . .
N2 C10 H10A 117.6 . .
N3 C11 C12 119(2) . .
N3 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 122(2) . .
C13 C12 H12A 119.1 . .
C11 C12 H12A 119.1 . .
C12 C13 C14 119(2) . .
C12 C13 H13A 120.6 . .
C14 C13 H13A 120.6 . .
C15 C14 C13 119(3) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
N3 C15 C14 124(2) . .
N3 C15 C16 112.0(13) . .
C14 C15 C16 124(2) . .
N4 C16 C17 118.3(18) . .
N4 C16 C15 116.6(17) . .
C17 C16 C15 125.0(17) . .
C18 C17 C16 121.8(19) . .
C18 C17 H17A 119.1 . .
C16 C17 H17A 119.1 . .
C19 C18 C17 117(2) . .
C19 C18 H18A 121.6 . .
C17 C18 H18A 121.6 . .
C18 C19 C20 121(2) . .
C18 C19 H19A 119.4 . .
C20 C19 H19A 119.4 . .
N4 C20 C19 124.0(17) . .
N4 C20 H20A 118.0 . .
C19 C20 H20A 118.0 . .
C22 C21 N5 122.6(10) . .
C22 C21 H21A 118.7 . .
N5 C21 H21A 118.7 . .
C21 C22 C23 120.0(10) . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C22 C23 C24 118.7(10) . .
C22 C23 C31 120.7(10) . .
C24 C23 C31 120.6(10) . .
C25 C24 C23 118.2(10) . .
C25 C24 H24A 120.9 . .
C23 C24 H24A 120.9 . .
N5 C25 C24 122.4(9) . .
N5 C25 C26 114.5(9) . .
C24 C25 C26 123.1(9) . .
N6 C26 C27 121.2(9) . .
N6 C26 C25 116.5(9) . .
C27 C26 C25 122.2(9) . .
C26 C27 C28 120.1(10) . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C27 C28 C29 118.5(9) . .
C27 C28 C32 117.8(9) . .
C29 C28 C32 123.6(9) . .
C30 C29 C28 117.9(9) . .
C30 C29 H29A 121.1 . .
C28 C29 H29A 121.1 . .
N6 C30 C29 124.1(10) . .
N6 C30 H30A 117.9 . .
C29 C30 H30A 117.9 . .
O1 C31 O2 123.4(11) . .
O1 C31 C23 117.8(11) . .
O2 C31 C23 118.5(10) . .
O4 C32 O3 121.7(9) . .
O4 C32 C28 122.0(10) . .
O3 C32 C28 116.3(8) . .
O4 C32 Tb1 65.9(5) . .
O3 C32 Tb1 55.8(5) . .
C28 C32 Tb1 171.6(7) . .
C34 C33 N7 125.3(17) . .
C34 C33 H33A 117.3 . .
N7 C33 H33A 117.3 . .
C33 C34 C35 118.0(17) . .
C33 C34 H34A 121.0 . .
C35 C34 H34A 121.0 . .
C34 C35 C36 118.9(17) . .
C34 C35 H35A 120.5 . .
C36 C35 H35A 120.5 . .
C37 C36 C35 119.7(17) . .
C37 C36 H36A 120.2 . .
C35 C36 H36A 120.2 . .
N7 C37 C36 121.1(15) . .
N7 C37 C38 115.3(14) . .
C36 C37 C38 123.6(15) . .
N8 C38 C39 122.0(13) . .
N8 C38 C37 114.7(12) . .
C39 C38 C37 123.3(14) . .
C38 C39 C40 119.5(15) . .
C38 C39 H39A 120.2 . .
C40 C39 H39A 120.2 . .
C41 C40 C39 117.7(14) . .
C41 C40 H40A 121.2 . .
C39 C40 H40A 121.2 . .
C40 C41 C42 121.7(15) . .
C40 C41 H41A 119.1 . .
C42 C41 H41A 119.1 . .
N8 C42 C41 121.2(15) . .
N8 C42 H42A 119.4 . .
C41 C42 H42A 119.4 . .
N9 C43 C44 123(2) . .
N9 C43 H43A 118.4 . .
C44 C43 H43A 118.4 . .
C45 C44 C43 119.0(19) . .
C45 C44 H44A 120.5 . .
C43 C44 H44A 120.5 . .
C44 C45 C46 123.1(18) . .
C44 C45 H45A 118.5 . .
C46 C45 H45A 118.5 . .
C47 C46 C45 113(2) . .
C47 C46 H46 123.3 . .
C45 C46 H46 123.3 . .
N9 C47 C46 122.1(17) . .
N9 C47 C48 118.1(13) . .
C46 C47 C48 119.8(19) . .
C49 C48 N10 120.7(15) . .
C49 C48 C47 126.9(15) . .
N10 C48 C47 112.3(15) . .
C50 C49 C48 121.0(16) . .
C50 C49 H49A 119.5 . .
C48 C49 H49A 119.5 . .
C49 C50 C51 120.1(17) . .
C49 C50 H50A 119.9 . .
C51 C50 H50A 119.9 . .
C52 C51 C50 117.4(16) . .
C52 C51 H51A 121.3 . .
C50 C51 H51A 121.3 . .
N10 C52 C51 123.0(15) . .
N10 C52 H52A 118.5 . .
C51 C52 H52A 118.5 . .
N11 C53 C54 120.7(11) . .
N11 C53 H53A 119.7 . .
C54 C53 H53A 119.7 . .
C55 C54 C53 120.1(10) . .
C55 C54 H54A 119.9 . .
C53 C54 H54A 119.9 . .
C54 C55 C56 118.0(10) . .
C54 C55 C63 122.2(9) . .
C56 C55 C63 119.4(10) . .
C57 C56 C55 120.8(10) . .
C57 C56 H56A 119.6 . .
C55 C56 H56A 119.6 . .
C56 C57 N11 121.4(9) . .
C56 C57 C58 124.6(10) . .
N11 C57 C58 114.0(9) . .
N12 C58 C59 122.4(10) . .
N12 C58 C57 114.6(10) . .
C59 C58 C57 123.0(10) . .
C58 C59 C60 119.9(11) . .
C58 C59 H59A 120.1 . .
C60 C59 H59A 120.1 . .
C61 C60 C59 117.4(11) . .
C61 C60 C64 122.6(10) . .
C59 C60 C64 120.0(11) . .
C60 C61 C62 120.9(10) . .
C60 C61 H61A 119.5 . .
C62 C61 H61A 119.5 . .
N12 C62 C61 120.8(11) . .
N12 C62 H62A 119.6 . .
C61 C62 H62A 119.6 . .
O5 C63 O6 122.6(10) . .
O5 C63 C55 120.8(10) . .
O6 C63 C55 116.6(9) . .
O5 C63 Tb1 66.7(6) . .
O6 C63 Tb1 55.8(5) . .
C55 C63 Tb1 171.9(8) . .
O7 C64 O8 126.3(12) . .
O7 C64 C60 119.0(10) . .
O8 C64 C60 114.7(12) . .
N13 C65 C66 122.3(14) . .
N13 C65 H65A 118.9 . .
C66 C65 H65A 118.9 . .
C65 C66 C67 119.3(14) . .
C65 C66 H66A 120.4 . .
C67 C66 H66A 120.4 . .
C68 C67 C66 118.1(15) . .
C68 C67 H67A 121.0 . .
C66 C67 H67A 121.0 . .
C67 C68 C69 120.8(15) . .
C67 C68 H68A 119.6 . .
C69 C68 H68A 119.6 . .
N13 C69 C68 120.2(13) . .
N13 C69 C70 114.4(13) . .
C68 C69 C70 125.4(14) . .
N14 C70 C71 122.9(15) . .
N14 C70 C69 115.6(13) . .
C71 C70 C69 121.5(16) . .
C72 C71 C70 118(2) . .
C72 C71 H71A 121.1 . .
C70 C71 H71A 121.1 . .
C71 C72 C73 120.7(18) . .
C71 C72 H72A 119.6 . .
C73 C72 H72A 119.6 . .
C74 C73 C72 119.9(17) . .
C74 C73 H73A 120.0 . .
C72 C73 H73A 120.0 . .
N14 C74 C73 118.9(17) . .
N14 C74 H74A 120.5 . .
C73 C74 H74A 120.5 . .
N15 C75 C76 123.7(16) . .
N15 C75 H75A 118.1 . .
C76 C75 H75A 118.1 . .
C77 C76 C75 116.1(15) . .
C77 C76 H76 121.9 . .
C75 C76 H76 121.9 . .
C78 C77 C76 122.7(17) . .
C78 C77 H77A 118.7 . .
C76 C77 H77A 118.7 . .
C77 C78 C79 117.8(16) . .
C77 C78 H78A 121.1 . .
C79 C78 H78A 121.1 . .
C78 C79 N15 122.8(12) . .
C78 C79 C80 123.9(13) . .
N15 C79 C80 113.1(12) . .
N16 C80 C81 121.4(12) . .
N16 C80 C79 115.3(12) . .
C81 C80 C79 123.3(13) . .
C82 C81 C80 116.8(14) . .
C82 C81 H81A 121.6 . .
C80 C81 H81A 121.6 . .
C83 C82 C81 122.2(13) . .
C83 C82 H82A 118.9 . .
C81 C82 H82A 118.9 . .
C82 C83 C84 118.7(14) . .
C82 C83 H83A 120.7 . .
C84 C83 H83A 120.7 . .
N16 C84 C83 121.4(14) . .
N16 C84 H84A 119.3 . .
C83 C84 H84A 119.3 . .
N17 C85 C86 124.8(10) . .
N17 C85 H85A 117.6 . .
C86 C85 H85A 117.6 . .
C87 C86 C85 116.1(10) . .
C87 C86 H86A 121.9 . .
C85 C86 H86A 121.9 . .
C88 C87 C86 119.6(10) . .
C88 C87 C95 118.5(10) . .
C86 C87 C95 121.9(9) . .
C87 C88 C89 120.4(11) . .
C87 C88 H88A 119.8 . .
C89 C88 H88A 119.8 . .
N17 C89 C88 120.8(10) . .
N17 C89 C90 116.9(10) . .
C88 C89 C90 122.3(10) . .
C91 C90 N18 121.8(10) . .
C91 C90 C89 125.1(10) . .
N18 C90 C89 113.0(10) . .
C90 C91 C92 119.3(11) . .
C90 C91 H91A 120.3 . .
C92 C91 H91A 120.3 . .
C93 C92 C91 118.5(13) . .
C93 C92 C96 121.2(11) . .
C91 C92 C96 120.3(11) . .
C92 C93 C94 120.0(12) . .
C92 C93 H93A 120.0 . .
C94 C93 H93A 120.0 . .
N18 C94 C93 122.9(12) . .
N18 C94 H94A 118.6 . .
C93 C94 H94A 118.6 . .
O10 C95 O9 123.2(10) . .
O10 C95 C87 117.0(9) . .
O9 C95 C87 119.7(9) . .
O10 C95 Tb1 56.4(5) . .
O9 C95 Tb1 66.8(5) . .
C87 C95 Tb1 172.9(7) . .
O11 C96 O12 126.2(13) . .
O11 C96 C92 119.8(10) . .
O12 C96 C92 113.9(12) . .
C1 N1 C5 118.0(14) . .
C1 N1 Ru1 127.0(11) . .
C5 N1 Ru1 115.0(11) . .
C6 N2 C10 117.6(13) . .
C6 N2 Ru1 116.2(10) . .
C10 N2 Ru1 126.1(12) . .
C15 N3 C11 116.9(14) . .
C15 N3 Ru1 118.3(11) . .
C11 N3 Ru1 124.3(13) . .
C20 N4 C16 118.0(15) . .
C20 N4 Ru1 127.5(11) . .
C16 N4 Ru1 114.5(12) . .
C21 N5 C25 117.9(9) . .
C21 N5 Ru1 127.1(8) . .
C25 N5 Ru1 114.8(6) . .
C30 N6 C26 118.2(9) . .
C30 N6 Ru1 127.9(7) . .
C26 N6 Ru1 113.2(6) . .
C33 N7 C37 116.9(14) . .
C33 N7 Ru2 127.5(12) . .
C37 N7 Ru2 115.5(10) . .
C42 N8 C38 117.9(11) . .
C42 N8 Ru2 127.4(10) . .
C38 N8 Ru2 114.7(8) . .
C43 N9 C47 119.1(15) . .
C43 N9 Ru2 127.5(13) . .
C47 N9 Ru2 113.4(10) . .
C52 N10 C48 117.6(13) . .
C52 N10 Ru2 126.0(10) . .
C48 N10 Ru2 116.5(10) . .
C53 N11 C57 118.8(10) . .
C53 N11 Ru2 125.4(8) . .
C57 N11 Ru2 115.6(7) . .
C62 N12 C58 118.5(10) . .
C62 N12 Ru2 125.4(8) . .
C58 N12 Ru2 116.0(7) . .
C69 N13 C65 119.3(12) . .
C69 N13 Ru3 115.7(8) . .
C65 N13 Ru3 125.0(9) . .
C70 N14 C74 119.6(12) . .
C70 N14 Ru3 115.4(9) . .
C74 N14 Ru3 124.9(11) . .
C75 N15 C79 116.8(13) . .
C75 N15 Ru3 125.9(11) . .
C79 N15 Ru3 117.3(8) . .
C84 N16 C80 119.5(11) . .
C84 N16 Ru3 124.9(9) . .
C80 N16 Ru3 115.6(8) . .
C85 N17 C89 118.0(9) . .
C85 N17 Ru3 127.0(8) . .
C89 N17 Ru3 114.7(7) . .
C94 N18 C90 117.4(11) . .
C94 N18 Ru3 126.6(8) . .
C90 N18 Ru3 115.9(7) . .
O14 N19 O14 135(5) . 2_556
O14 N19 O13 112(3) . .
O14 N19 O13 112(3) 2_556 .
C32 O3 Tb1 97.9(6) . .
C32 O4 Tb1 87.9(6) . .
C63 O5 Tb1 86.9(6) . .
C63 O6 Tb1 97.6(6) . .
C95 O9 Tb1 86.7(6) . .
C95 O10 Tb1 98.1(6) . .
N19 O13 O14 33.5(11) . .
N19 O13 O14 33.5(11) . 2_556
O14 O13 O14 67(2) . 2_556
N19 O14 O13 34.1(19) . .
F3 P1 F3 86(2) . 2_756
F3 P1 F2 85.6(13) . 2_756
F3 P1 F2 170.0(14) 2_756 2_756
F3 P1 F2 170.0(14) . .
F3 P1 F2 85.6(13) 2_756 .
F2 P1 F2 104(2) 2_756 .
F3 P1 F1 91.1(13) . 2_756
F3 P1 F1 94.1(14) 2_756 2_756
F2 P1 F1 81.5(11) 2_756 2_756
F2 P1 F1 94.1(12) . 2_756
F3 P1 F1 94.1(14) . .
F3 P1 F1 91.1(13) 2_756 .
F2 P1 F1 94.1(12) 2_756 .
F2 P1 F1 81.5(11) . .
F1 P1 F1 173(2) 2_756 .
F5 P2 F6 89.7(10) . .
F5 P2 F7 179.1(12) . .
F6 P2 F7 90.1(12) . .
F5 P2 F4 92.7(9) . .
F6 P2 F4 177.1(12) . .
F7 P2 F4 87.4(11) . .
F5 P2 F9 90.9(9) . .
F6 P2 F9 91.6(11) . .
F7 P2 F9 90.0(11) . .
F4 P2 F9 90.0(9) . .
F5 P2 F8 91.4(9) . .
F6 P2 F8 87.5(11) . .
F7 P2 F8 87.7(11) . .
F4 P2 F8 90.8(11) . .
F9 P2 F8 177.5(10) . .
F10 P3 F12 163.6(16) . .
F10 P3 F13 101.8(13) . .
F12 P3 F13 91.3(14) . .
F10 P3 F15 86.5(16) . .
F12 P3 F15 105.0(18) . .
F13 P3 F15 82.8(11) . .
F10 P3 F11 82.0(11) . .
F12 P3 F11 87.0(16) . .
F13 P3 F11 168.2(15) . .
F15 P3 F11 86.4(13) . .
F10 P3 F14 84.3(11) . .
F12 P3 F14 84.5(16) . .
F13 P3 F14 96.3(11) . .
F15 P3 F14 170.5(17) . .
F11 P3 F14 95.1(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 2.041(12) .
Ru1 N5 2.043(9) .
Ru1 N2 2.044(11) .
Ru1 N3 2.061(11) .
Ru1 N6 2.066(9) .
Ru1 N4 2.068(12) .
Ru2 N7 2.045(13) .
Ru2 N10 2.049(12) .
Ru2 N11 2.053(10) .
Ru2 N9 2.053(12) .
Ru2 N8 2.067(10) .
Ru2 N12 2.067(10) .
Ru3 N15 2.044(12) .
Ru3 N14 2.049(11) .
Ru3 N18 2.050(10) .
Ru3 N17 2.050(9) .
Ru3 N16 2.068(10) .
Ru3 N13 2.070(10) .
Tb1 O6 2.365(7) .
Tb1 O3 2.367(7) .
Tb1 O3W 2.370(6) .
Tb1 O1W 2.375(6) .
Tb1 O10 2.384(6) .
Tb1 O2W 2.395(7) .
Tb1 O4 2.589(7) .
Tb1 O5 2.606(8) .
Tb1 O9 2.610(7) .
Tb1 C63 2.833(11) .
Tb1 C95 2.834(10) .
Tb1 C32 2.834(10) .
C1 N1 1.344(19) .
C1 C2 1.35(2) .
C1 H1A 0.9500 .
C2 C3 1.36(3) .
C2 H2A 0.9500 .
C3 C4 1.35(3) .
C3 H3A 0.9500 .
C4 C5 1.38(3) .
C4 H4A 0.9500 .
C5 N1 1.357(18) .
C5 C6 1.49(2) .
C6 N2 1.35(2) .
C6 C7 1.37(2) .
C7 C8 1.44(3) .
C7 H7A 0.9500 .
C8 C9 1.36(3) .
C8 H8A 0.9500 .
C9 C10 1.35(2) .
C9 H9 0.9500 .
C10 N2 1.367(18) .
C10 H10A 0.9500 .
C11 N3 1.38(2) .
C11 C12 1.39(2) .
C11 H11 0.9500 .
C12 C13 1.30(3) .
C12 H12A 0.9500 .
C13 C14 1.38(4) .
C13 H13A 0.9500 .
C14 C15 1.35(2) .
C14 H14A 0.9500 .
C15 N3 1.33(2) .
C15 C16 1.49(3) .
C16 N4 1.353(19) .
C16 C17 1.44(3) .
C17 C18 1.36(3) .
C17 H17A 0.9500 .
C18 C19 1.36(3) .
C18 H18A 0.9500 .
C19 C20 1.35(2) .
C19 H19A 0.9500 .
C20 N4 1.336(19) .
C20 H20A 0.9500 .
C21 C22 1.362(16) .
C21 N5 1.359(14) .
C21 H21A 0.9500 .
C22 C23 1.389(15) .
C22 H22A 0.9500 .
C23 C24 1.401(15) .
C23 C31 1.506(15) .
C24 C25 1.397(14) .
C24 H24A 0.9500 .
C25 N5 1.360(13) .
C25 C26 1.476(14) .
C26 N6 1.355(14) .
C26 C27 1.382(14) .
C27 C28 1.385(14) .
C27 H27A 0.9500 .
C28 C29 1.391(15) .
C28 C32 1.501(14) .
C29 C30 1.378(15) .
C29 H29A 0.9500 .
C30 N6 1.327(13) .
C30 H30A 0.9500 .
C31 O1 1.209(14) .
C31 O2 1.216(13) .
C32 O4 1.254(11) .
C32 O3 1.268(12) .
C33 C34 1.32(2) .
C33 N7 1.346(17) .
C33 H33A 0.9500 .
C34 C35 1.37(3) .
C34 H34A 0.9500 .
C35 C36 1.39(2) .
C35 H35A 0.9500 .
C36 C37 1.35(2) .
C36 H36A 0.9500 .
C37 N7 1.355(19) .
C37 C38 1.49(2) .
C38 N8 1.364(17) .
C38 C39 1.378(19) .
C39 C40 1.38(2) .
C39 H39A 0.9500 .
C40 C41 1.34(2) .
C40 H40A 0.9500 .
C41 C42 1.39(2) .
C41 H41A 0.9500 .
C42 N8 1.327(16) .
C42 H42A 0.9500 .
C43 N9 1.323(19) .
C43 C44 1.39(2) .
C43 H43A 0.9500 .
C44 C45 1.29(3) .
C44 H44A 0.9500 .
C45 C46 1.46(3) .
C45 H45A 0.9500 .
C46 C47 1.43(2) .
C46 H46 0.9500 .
C47 N9 1.36(2) .
C47 C48 1.46(2) .
C48 C49 1.34(2) .
C48 N10 1.367(17) .
C49 C50 1.33(2) .
C49 H49A 0.9500 .
C50 C51 1.39(2) .
C50 H50A 0.9500 .
C51 C52 1.35(2) .
C51 H51A 0.9500 .
C52 N10 1.345(17) .
C52 H52A 0.9500 .
C53 N11 1.355(15) .
C53 C54 1.407(16) .
C53 H53A 0.9500 .
C54 C55 1.381(16) .
C54 H54A 0.9500 .
C55 C56 1.400(14) .
C55 C63 1.490(15) .
C56 C57 1.356(14) .
C56 H56A 0.9500 .
C57 N11 1.383(14) .
C57 C58 1.487(14) .
C58 N12 1.358(14) .
C58 C59 1.380(16) .
C59 C60 1.394(15) .
C59 H59A 0.9500 .
C60 C61 1.383(16) .
C60 C64 1.525(17) .
C61 C62 1.397(17) .
C61 H61A 0.9500 .
C62 N12 1.355(14) .
C62 H62A 0.9500 .
C63 O5 1.259(12) .
C63 O6 1.277(13) .
C64 O7 1.232(14) .
C64 O8 1.241(14) .
C65 N13 1.347(15) .
C65 C66 1.365(18) .
C65 H65A 0.9500 .
C66 C67 1.39(2) .
C66 H66A 0.9500 .
C67 C68 1.37(2) .
C67 H67A 0.9500 .
C68 C69 1.39(2) .
C68 H68A 0.9500 .
C69 N13 1.343(17) .
C69 C70 1.47(2) .
C70 N14 1.351(19) .
C70 C71 1.40(2) .
C71 C72 1.35(3) .
C71 H71A 0.9500 .
C72 C73 1.41(3) .
C72 H72A 0.9500 .
C73 C74 1.40(2) .
C73 H73A 0.9500 .
C74 N14 1.380(17) .
C74 H74A 0.9500 .
C75 N15 1.346(18) .
C75 C76 1.37(2) .
C75 H75A 0.9500 .
C76 C77 1.37(3) .
C76 H76 0.9500 .
C77 C78 1.35(2) .
C77 H77A 0.9500 .
C78 C79 1.355(19) .
C78 H78A 0.9500 .
C79 N15 1.364(17) .
C79 C80 1.479(18) .
C80 N16 1.356(16) .
C80 C81 1.404(19) .
C81 C82 1.37(2) .
C81 H81A 0.9500 .
C82 C83 1.35(2) .
C82 H82A 0.9500 .
C83 C84 1.392(18) .
C83 H83A 0.9500 .
C84 N16 1.331(15) .
C84 H84A 0.9500 .
C85 N17 1.317(14) .
C85 C86 1.415(15) .
C85 H85A 0.9500 .
C86 C87 1.384(16) .
C86 H86A 0.9500 .
C87 C88 1.375(14) .
C87 C95 1.511(14) .
C88 C89 1.390(14) .
C88 H88A 0.9500 .
C89 N17 1.358(14) .
C89 C90 1.454(15) .
C90 C91 1.364(16) .
C90 N18 1.384(14) .
C91 C92 1.407(15) .
C91 H91A 0.9500 .
C92 C93 1.365(18) .
C92 C96 1.497(19) .
C93 C94 1.37(2) .
C93 H93A 0.9500 .
C94 N18 1.344(16) .
C94 H94A 0.9500 .
C95 O10 1.232(12) .
C95 O9 1.264(12) .
C96 O11 1.219(14) .
C96 O12 1.244(14) .
N19 O14 1.09(3) .
N19 O14 1.09(3) 2_556
N19 O13 1.10(4) .
O13 O14 1.82(4) .
O13 O14 1.82(4) 2_556
P1 F3 1.487(13) .
P1 F3 1.487(13) 2_756
P1 F2 1.506(13) 2_756
P1 F2 1.506(13) .
P1 F1 1.530(13) 2_756
P1 F1 1.530(13) .
P2 F5 1.550(11) .
P2 F6 1.549(13) .
P2 F7 1.574(13) .
P2 F4 1.575(13) .
P2 F9 1.589(12) .
P2 F8 1.597(13) .
P3 F10 1.484(12) .
P3 F12 1.505(14) .
P3 F13 1.518(13) .
P3 F15 1.524(14) .
P3 F11 1.531(13) .
P3 F14 1.568(13) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -1(3) . .
C1 C2 C3 C4 0(3) . .
C2 C3 C4 C5 0(3) . .
C3 C4 C5 N1 2(3) . .
C3 C4 C5 C6 -178.1(17) . .
N1 C5 C6 N2 -2.8(18) . .
C4 C5 C6 N2 177.0(15) . .
N1 C5 C6 C7 -179.7(14) . .
C4 C5 C6 C7 0(2) . .
N2 C6 C7 C8 -1(2) . .
C5 C6 C7 C8 175.6(14) . .
C6 C7 C8 C9 -2(3) . .
C7 C8 C9 C10 4(3) . .
C8 C9 C10 N2 -4(2) . .
N3 C11 C12 C13 3(2) . .
C11 C12 C13 C14 -4(3) . .
C12 C13 C14 C15 4(3) . .
C13 C14 C15 N3 -3(3) . .
C13 C14 C15 C16 179.2(16) . .
N3 C15 C16 N4 2.4(17) . .
C14 C15 C16 N4 -179.6(14) . .
N3 C15 C16 C17 -177.2(13) . .
C14 C15 C16 C17 1(2) . .
N4 C16 C17 C18 -1(2) . .
C15 C16 C17 C18 179.0(16) . .
C16 C17 C18 C19 0(3) . .
C17 C18 C19 C20 -1(3) . .
C18 C19 C20 N4 2(2) . .
N5 C21 C22 C23 2.2(19) . .
C21 C22 C23 C24 2.1(17) . .
C21 C22 C23 C31 -176.1(11) . .
C22 C23 C24 C25 -3.3(15) . .
C31 C23 C24 C25 174.8(9) . .
C23 C24 C25 N5 0.6(15) . .
C23 C24 C25 C26 -178.6(9) . .
N5 C25 C26 N6 0.0(14) . .
C24 C25 C26 N6 179.2(10) . .
N5 C25 C26 C27 -175.3(10) . .
C24 C25 C26 C27 4.0(16) . .
N6 C26 C27 C28 1.1(16) . .
C25 C26 C27 C28 176.1(9) . .
C26 C27 C28 C29 1.3(15) . .
C26 C27 C28 C32 -175.5(9) . .
C27 C28 C29 C30 -2.2(15) . .
C32 C28 C29 C30 174.5(10) . .
C28 C29 C30 N6 0.7(18) . .
C22 C23 C31 O1 17.5(17) . .
C24 C23 C31 O1 -160.6(12) . .
C22 C23 C31 O2 -156.3(11) . .
C24 C23 C31 O2 25.5(16) . .
C27 C28 C32 O4 -165.0(9) . .
C29 C28 C32 O4 18.3(15) . .
C27 C28 C32 O3 14.1(13) . .
C29 C28 C32 O3 -162.6(10) . .
C27 C28 C32 Tb1 -5(5) . .
C29 C28 C32 Tb1 179(100) . .
O6 Tb1 C32 O4 155.0(5) . .
O3 Tb1 C32 O4 -177.8(9) . .
O3W Tb1 C32 O4 0.5(6) . .
O1W Tb1 C32 O4 -75.1(5) . .
O10 Tb1 C32 O4 76.6(5) . .
O2W Tb1 C32 O4 -102.1(9) . .
O5 Tb1 C32 O4 -152.6(5) . .
O9 Tb1 C32 O4 75.4(6) . .
C63 Tb1 C32 O4 -178.1(5) . .
C95 Tb1 C32 O4 76.2(5) . .
O6 Tb1 C32 O3 -27.3(6) . .
O3W Tb1 C32 O3 178.3(5) . .
O1W Tb1 C32 O3 102.7(6) . .
O10 Tb1 C32 O3 -105.6(6) . .
O2W Tb1 C32 O3 75.7(9) . .
O4 Tb1 C32 O3 177.8(9) . .
O5 Tb1 C32 O3 25.2(6) . .
O9 Tb1 C32 O3 -106.8(6) . .
C63 Tb1 C32 O3 -0.3(6) . .
C95 Tb1 C32 O3 -106.0(6) . .
O6 Tb1 C32 C28 -7(5) . .
O3 Tb1 C32 C28 21(5) . .
O3W Tb1 C32 C28 -161(5) . .
O1W Tb1 C32 C28 123(5) . .
O10 Tb1 C32 C28 -85(5) . .
O2W Tb1 C32 C28 96(5) . .
O4 Tb1 C32 C28 -162(5) . .
O5 Tb1 C32 C28 46(5) . .
O9 Tb1 C32 C28 -86(5) . .
C63 Tb1 C32 C28 20(5) . .
C95 Tb1 C32 C28 -85(5) . .
N7 C33 C34 C35 -1(3) . .
C33 C34 C35 C36 0(3) . .
C34 C35 C36 C37 1(3) . .
C35 C36 C37 N7 -1(2) . .
C35 C36 C37 C38 177.7(14) . .
N7 C37 C38 N8 3.5(17) . .
C36 C37 C38 N8 -175.0(13) . .
N7 C37 C38 C39 -177.2(13) . .
C36 C37 C38 C39 4(2) . .
N8 C38 C39 C40 2(2) . .
C37 C38 C39 C40 -177.3(14) . .
C38 C39 C40 C41 -2(2) . .
C39 C40 C41 C42 1(3) . .
C40 C41 C42 N8 1(2) . .
N9 C43 C44 C45 1(3) . .
C43 C44 C45 C46 -3(3) . .
C44 C45 C46 C47 5(3) . .
C45 C46 C47 N9 -4(2) . .
C45 C46 C47 C48 173.9(14) . .
N9 C47 C48 C49 -179.8(14) . .
C46 C47 C48 C49 2(2) . .
N9 C47 C48 N10 1.9(17) . .
C46 C47 C48 N10 -176.4(12) . .
N10 C48 C49 C50 1(2) . .
C47 C48 C49 C50 -177.5(15) . .
C48 C49 C50 C51 3(3) . .
C49 C50 C51 C52 -3(2) . .
C50 C51 C52 N10 -1(2) . .
N11 C53 C54 C55 -3(2) . .
C53 C54 C55 C56 -1.6(19) . .
C53 C54 C55 C63 171.2(12) . .
C54 C55 C56 C57 2.1(18) . .
C63 C55 C56 C57 -170.9(11) . .
C55 C56 C57 N11 1.8(17) . .
C55 C56 C57 C58 180.0(11) . .
C56 C57 C58 N12 -174.5(11) . .
N11 C57 C58 N12 3.9(14) . .
C56 C57 C58 C59 6.1(18) . .
N11 C57 C58 C59 -175.6(11) . .
N12 C58 C59 C60 2.0(18) . .
C57 C58 C59 C60 -178.5(10) . .
C58 C59 C60 C61 -2.0(17) . .
C58 C59 C60 C64 177.5(11) . .
C59 C60 C61 C62 0.7(18) . .
C64 C60 C61 C62 -178.8(11) . .
C60 C61 C62 N12 0.6(19) . .
C54 C55 C63 O5 17.7(17) . .
C56 C55 C63 O5 -169.6(10) . .
C54 C55 C63 O6 -160.9(11) . .
C56 C55 C63 O6 11.7(15) . .
C54 C55 C63 Tb1 -140(5) . .
C56 C55 C63 Tb1 32(6) . .
O6 Tb1 C63 O5 178.1(10) . .
O3 Tb1 C63 O5 75.2(6) . .
O3W Tb1 C63 O5 -101.3(8) . .
O1W Tb1 C63 O5 -7.1(6) . .
O10 Tb1 C63 O5 156.4(6) . .
O2W Tb1 C63 O5 -82.8(6) . .
O4 Tb1 C63 O5 74.3(6) . .
O9 Tb1 C63 O5 -152.1(6) . .
C95 Tb1 C63 O5 -177.8(6) . .
C32 Tb1 C63 O5 75.4(6) . .
O3 Tb1 C63 O6 -102.9(6) . .
O3W Tb1 C63 O6 80.6(8) . .
O1W Tb1 C63 O6 174.8(6) . .
O10 Tb1 C63 O6 -21.7(6) . .
O2W Tb1 C63 O6 99.1(6) . .
O4 Tb1 C63 O6 -103.8(6) . .
O5 Tb1 C63 O6 -178.1(10) . .
O9 Tb1 C63 O6 29.8(6) . .
C95 Tb1 C63 O6 4.1(6) . .
C32 Tb1 C63 O6 -102.7(6) . .
O6 Tb1 C63 C55 -22(5) . .
O3 Tb1 C63 C55 -125(5) . .
O3W Tb1 C63 C55 58(5) . .
O1W Tb1 C63 C55 152(5) . .
O10 Tb1 C63 C55 -44(5) . .
O2W Tb1 C63 C55 77(5) . .
O4 Tb1 C63 C55 -126(5) . .
O5 Tb1 C63 C55 160(5) . .
O9 Tb1 C63 C55 7(5) . .
C95 Tb1 C63 C55 -18(5) . .
C32 Tb1 C63 C55 -125(5) . .
C61 C60 C64 O7 -168.7(12) . .
C59 C60 C64 O7 11.8(17) . .
C61 C60 C64 O8 12.0(18) . .
C59 C60 C64 O8 -167.5(12) . .
N13 C65 C66 C67 2(2) . .
C65 C66 C67 C68 -2(3) . .
C66 C67 C68 C69 1(3) . .
C67 C68 C69 N13 0(3) . .
C67 C68 C69 C70 176.0(17) . .
N13 C69 C70 N14 1(2) . .
C68 C69 C70 N14 -175.8(16) . .
N13 C69 C70 C71 -176.2(16) . .
C68 C69 C70 C71 7(3) . .
N14 C70 C71 C72 3(3) . .
C69 C70 C71 C72 180(2) . .
C70 C71 C72 C73 -2(4) . .
C71 C72 C73 C74 2(4) . .
C72 C73 C74 N14 -2(3) . .
N15 C75 C76 C77 3(2) . .
C75 C76 C77 C78 -4(3) . .
C76 C77 C78 C79 3(3) . .
C77 C78 C79 N15 -1(2) . .
C77 C78 C79 C80 175.0(13) . .
C78 C79 C80 N16 -177.9(13) . .
N15 C79 C80 N16 -1.6(15) . .
C78 C79 C80 C81 2(2) . .
N15 C79 C80 C81 177.8(12) . .
N16 C80 C81 C82 3(2) . .
C79 C80 C81 C82 -176.3(13) . .
C80 C81 C82 C83 -1(2) . .
C81 C82 C83 C84 -2(2) . .
C82 C83 C84 N16 3(2) . .
N17 C85 C86 C87 2.5(16) . .
C85 C86 C87 C88 -5.4(15) . .
C85 C86 C87 C95 172.8(9) . .
C86 C87 C88 C89 4.3(15) . .
C95 C87 C88 C89 -174.0(9) . .
C87 C88 C89 N17 0.1(15) . .
C87 C88 C89 C90 177.6(9) . .
N17 C89 C90 C91 -179.4(10) . .
C88 C89 C90 C91 3.1(16) . .
N17 C89 C90 N18 2.5(13) . .
C88 C89 C90 N18 -175.0(9) . .
N18 C90 C91 C92 0.3(16) . .
C89 C90 C91 C92 -177.6(10) . .
C90 C91 C92 C93 -1.6(16) . .
C90 C91 C92 C96 178.6(10) . .
C91 C92 C93 C94 1.4(18) . .
C96 C92 C93 C94 -178.9(12) . .
C92 C93 C94 N18 0(2) . .
C88 C87 C95 O10 19.4(13) . .
C86 C87 C95 O10 -158.9(10) . .
C88 C87 C95 O9 -164.0(9) . .
C86 C87 C95 O9 17.8(14) . .
C88 C87 C95 Tb1 40(6) . .
C86 C87 C95 Tb1 -138(5) . .
O6 Tb1 C95 O10 -102.5(6) . .
O3 Tb1 C95 O10 -25.8(6) . .
O3W Tb1 C95 O10 101.3(6) . .
O1W Tb1 C95 O10 94.9(7) . .
O2W Tb1 C95 O10 -179.6(6) . .
O4 Tb1 C95 O10 26.6(6) . .
O5 Tb1 C95 O10 -105.7(6) . .
O9 Tb1 C95 O10 179.6(9) . .
C63 Tb1 C95 O10 -104.4(6) . .
C32 Tb1 C95 O10 1.0(6) . .
O6 Tb1 C95 O9 77.9(5) . .
O3 Tb1 C95 O9 154.6(5) . .
O3W Tb1 C95 O9 -78.3(5) . .
O1W Tb1 C95 O9 -84.7(8) . .
O10 Tb1 C95 O9 -179.6(9) . .
O2W Tb1 C95 O9 0.8(6) . .
O4 Tb1 C95 O9 -153.0(5) . .
O5 Tb1 C95 O9 74.8(6) . .
C63 Tb1 C95 O9 76.0(6) . .
C32 Tb1 C95 O9 -178.6(5) . .
O6 Tb1 C95 C87 -125(5) . .
O3 Tb1 C95 C87 -48(5) . .
O3W Tb1 C95 C87 79(5) . .
O1W Tb1 C95 C87 73(5) . .
O10 Tb1 C95 C87 -22(5) . .
O2W Tb1 C95 C87 158(5) . .
O4 Tb1 C95 C87 5(5) . .
O5 Tb1 C95 C87 -128(5) . .
O9 Tb1 C95 C87 158(6) . .
C63 Tb1 C95 C87 -126(5) . .
C32 Tb1 C95 C87 -21(5) . .
C93 C92 C96 O11 177.4(12) . .
C91 C92 C96 O11 -2.9(18) . .
C93 C92 C96 O12 -5.4(18) . .
C91 C92 C96 O12 174.3(12) . .
C2 C1 N1 C5 2(2) . .
C2 C1 N1 Ru1 -176.0(12) . .
C4 C5 N1 C1 -3(2) . .
C6 C5 N1 C1 177.0(12) . .
C4 C5 N1 Ru1 175.7(14) . .
C6 C5 N1 Ru1 -4.4(15) . .
N5 Ru1 N1 C1 2.3(11) . .
N2 Ru1 N1 C1 -174.7(12) . .
N3 Ru1 N1 C1 95.8(11) . .
N6 Ru1 N1 C1 -78.2(11) . .
N4 Ru1 N1 C1 128(3) . .
N5 Ru1 N1 C5 -176.1(9) . .
N2 Ru1 N1 C5 7.0(9) . .
N3 Ru1 N1 C5 -82.6(10) . .
N6 Ru1 N1 C5 103.5(9) . .
N4 Ru1 N1 C5 -50(4) . .
C7 C6 N2 C10 1(2) . .
C5 C6 N2 C10 -175.7(11) . .
C7 C6 N2 Ru1 -174.4(12) . .
C5 C6 N2 Ru1 8.8(15) . .
C9 C10 N2 C6 1(2) . .
C9 C10 N2 Ru1 176.4(11) . .
N1 Ru1 N2 C6 -8.7(9) . .
N5 Ru1 N2 C6 -49(5) . .
N3 Ru1 N2 C6 87.7(10) . .
N6 Ru1 N2 C6 -100.9(9) . .
N4 Ru1 N2 C6 165.6(9) . .
N1 Ru1 N2 C10 176.2(11) . .
N5 Ru1 N2 C10 135(5) . .
N3 Ru1 N2 C10 -87.4(11) . .
N6 Ru1 N2 C10 84.0(10) . .
N4 Ru1 N2 C10 -9.5(11) . .
C14 C15 N3 C11 2(2) . .
C16 C15 N3 C11 179.9(11) . .
C14 C15 N3 Ru1 174.5(12) . .
C16 C15 N3 Ru1 -7.4(15) . .
C12 C11 N3 C15 -1.8(18) . .
C12 C11 N3 Ru1 -174.0(10) . .
N1 Ru1 N3 C15 -176.2(10) . .
N5 Ru1 N3 C15 -78.7(10) . .
N2 Ru1 N3 C15 104.5(10) . .
N6 Ru1 N3 C15 -28(2) . .
N4 Ru1 N3 C15 7.4(9) . .
N1 Ru1 N3 C11 -4.1(10) . .
N5 Ru1 N3 C11 93.4(10) . .
N2 Ru1 N3 C11 -83.4(11) . .
N6 Ru1 N3 C11 144.1(19) . .
N4 Ru1 N3 C11 179.5(10) . .
C19 C20 N4 C16 -2(2) . .
C19 C20 N4 Ru1 175.9(11) . .
C17 C16 N4 C20 1.4(18) . .
C15 C16 N4 C20 -178.2(12) . .
C17 C16 N4 Ru1 -176.8(11) . .
C15 C16 N4 Ru1 3.6(15) . .
N1 Ru1 N4 C20 144(3) . .
N5 Ru1 N4 C20 -90.2(11) . .
N2 Ru1 N4 C20 87.2(11) . .
N3 Ru1 N4 C20 176.4(12) . .
N6 Ru1 N4 C20 -10.2(11) . .
N1 Ru1 N4 C16 -38(4) . .
N5 Ru1 N4 C16 87.8(9) . .
N2 Ru1 N4 C16 -94.9(9) . .
N3 Ru1 N4 C16 -5.6(9) . .
N6 Ru1 N4 C16 167.7(9) . .
C22 C21 N5 C25 -4.9(17) . .
C22 C21 N5 Ru1 170.4(9) . .
C24 C25 N5 C21 3.5(15) . .
C26 C25 N5 C21 -177.3(10) . .
C24 C25 N5 Ru1 -172.4(8) . .
C26 C25 N5 Ru1 6.8(11) . .
N1 Ru1 N5 C21 84.3(10) . .
N2 Ru1 N5 C21 125(5) . .
N3 Ru1 N5 C21 -12.6(11) . .
N6 Ru1 N5 C21 176.5(10) . .
N4 Ru1 N5 C21 -90.3(10) . .
N1 Ru1 N5 C25 -100.2(8) . .
N2 Ru1 N5 C25 -60(5) . .
N3 Ru1 N5 C25 162.9(8) . .
N6 Ru1 N5 C25 -8.0(8) . .
N4 Ru1 N5 C25 85.2(8) . .
C29 C30 N6 C26 1.7(18) . .
C29 C30 N6 Ru1 -168.1(9) . .
C27 C26 N6 C30 -2.6(16) . .
C25 C26 N6 C30 -177.9(10) . .
C27 C26 N6 Ru1 168.7(8) . .
C25 C26 N6 Ru1 -6.6(12) . .
N1 Ru1 N6 C30 -85.2(10) . .
N5 Ru1 N6 C30 178.1(11) . .
N2 Ru1 N6 C30 -5.6(11) . .
N3 Ru1 N6 C30 126(2) . .
N4 Ru1 N6 C30 91.9(10) . .
N1 Ru1 N6 C26 104.6(8) . .
N5 Ru1 N6 C26 7.9(8) . .
N2 Ru1 N6 C26 -175.8(8) . .
N3 Ru1 N6 C26 -44(2) . .
N4 Ru1 N6 C26 -78.3(8) . .
C34 C33 N7 C37 1(2) . .
C34 C33 N7 Ru2 -175.6(14) . .
C36 C37 N7 C33 0(2) . .
C38 C37 N7 C33 -178.8(12) . .
C36 C37 N7 Ru2 176.6(11) . .
C38 C37 N7 Ru2 -1.9(15) . .
N10 Ru2 N7 C33 123(3) . .
N11 Ru2 N7 C33 -9.2(12) . .
N9 Ru2 N7 C33 87.5(12) . .
N8 Ru2 N7 C33 176.6(12) . .
N12 Ru2 N7 C33 -87.9(12) . .
N10 Ru2 N7 C37 -53(3) . .
N11 Ru2 N7 C37 174.3(9) . .
N9 Ru2 N7 C37 -89.1(10) . .
N8 Ru2 N7 C37 0.1(9) . .
N12 Ru2 N7 C37 95.5(10) . .
C41 C42 N8 C38 -0.5(19) . .
C41 C42 N8 Ru2 -178.2(10) . .
C39 C38 N8 C42 -0.7(19) . .
C37 C38 N8 C42 178.5(11) . .
C39 C38 N8 Ru2 177.3(10) . .
C37 C38 N8 Ru2 -3.4(14) . .
N7 Ru2 N8 C42 179.7(11) . .
N10 Ru2 N8 C42 -7.5(11) . .
N11 Ru2 N8 C42 130(3) . .
N9 Ru2 N8 C42 -87.0(11) . .
N12 Ru2 N8 C42 91.6(11) . .
N7 Ru2 N8 C38 1.9(8) . .
N10 Ru2 N8 C38 174.7(9) . .
N11 Ru2 N8 C38 -48(3) . .
N9 Ru2 N8 C38 95.2(9) . .
N12 Ru2 N8 C38 -86.2(9) . .
C44 C43 N9 C47 -1(2) . .
C44 C43 N9 Ru2 -178.1(12) . .
C46 C47 N9 C43 2(2) . .
C48 C47 N9 C43 -175.8(13) . .
C46 C47 N9 Ru2 -179.7(11) . .
C48 C47 N9 Ru2 2.1(16) . .
N7 Ru2 N9 C43 -11.3(13) . .
N10 Ru2 N9 C43 174.1(13) . .
N11 Ru2 N9 C43 84.4(13) . .
N8 Ru2 N9 C43 -91.0(13) . .
N12 Ru2 N9 C43 105(6) . .
N7 Ru2 N9 C47 171.0(10) . .
N10 Ru2 N9 C47 -3.6(9) . .
N11 Ru2 N9 C47 -93.3(10) . .
N8 Ru2 N9 C47 91.3(10) . .
N12 Ru2 N9 C47 -73(5) . .
C51 C52 N10 C48 3.9(18) . .
C51 C52 N10 Ru2 -176.6(10) . .
C49 C48 N10 C52 -4.0(18) . .
C47 C48 N10 C52 174.5(11) . .
C49 C48 N10 Ru2 176.5(11) . .
C47 C48 N10 Ru2 -5.1(13) . .
N7 Ru2 N10 C52 149(2) . .
N11 Ru2 N10 C52 -78.4(10) . .
N9 Ru2 N10 C52 -174.6(10) . .
N8 Ru2 N10 C52 96.6(10) . .
N12 Ru2 N10 C52 0.5(10) . .
N7 Ru2 N10 C48 -32(3) . .
N11 Ru2 N10 C48 101.1(8) . .
N9 Ru2 N10 C48 4.9(8) . .
N8 Ru2 N10 C48 -83.9(8) . .
N12 Ru2 N10 C48 -180.0(8) . .
C54 C53 N11 C57 6.7(19) . .
C54 C53 N11 Ru2 -168.2(10) . .
C56 C57 N11 C53 -6.2(18) . .
C58 C57 N11 C53 175.4(11) . .
C56 C57 N11 Ru2 169.2(9) . .
C58 C57 N11 Ru2 -9.2(12) . .
N7 Ru2 N11 C53 95.5(11) . .
N10 Ru2 N11 C53 -77.9(11) . .
N9 Ru2 N11 C53 1.6(12) . .
N8 Ru2 N11 C53 144(3) . .
N12 Ru2 N11 C53 -176.5(11) . .
N7 Ru2 N11 C57 -79.6(8) . .
N10 Ru2 N11 C57 107.0(8) . .
N9 Ru2 N11 C57 -173.4(9) . .
N8 Ru2 N11 C57 -31(3) . .
N12 Ru2 N11 C57 8.4(8) . .
C61 C62 N12 C58 -0.6(18) . .
C61 C62 N12 Ru2 175.7(9) . .
C59 C58 N12 C62 -0.7(17) . .
C57 C58 N12 C62 179.8(11) . .
C59 C58 N12 Ru2 -177.3(9) . .
C57 C58 N12 Ru2 3.2(13) . .
N7 Ru2 N12 C62 -87.0(11) . .
N10 Ru2 N12 C62 88.2(11) . .
N11 Ru2 N12 C62 177.4(11) . .
N9 Ru2 N12 C62 157(5) . .
N8 Ru2 N12 C62 -7.4(11) . .
N7 Ru2 N12 C58 89.3(9) . .
N10 Ru2 N12 C58 -95.4(9) . .
N11 Ru2 N12 C58 -6.2(9) . .
N9 Ru2 N12 C58 -27(6) . .
N8 Ru2 N12 C58 169.0(9) . .
C68 C69 N13 C65 1(2) . .
C70 C69 N13 C65 -175.9(13) . .
C68 C69 N13 Ru3 179.7(12) . .
C70 C69 N13 Ru3 3.0(17) . .
C66 C65 N13 C69 -2(2) . .
C66 C65 N13 Ru3 179.3(12) . .
N15 Ru3 N13 C69 -93.4(11) . .
N14 Ru3 N13 C69 -4.0(11) . .
N18 Ru3 N13 C69 90.2(11) . .
N17 Ru3 N13 C69 169.0(11) . .
N16 Ru3 N13 C69 -49(4) . .
N15 Ru3 N13 C65 85.4(11) . .
N14 Ru3 N13 C65 174.9(12) . .
N18 Ru3 N13 C65 -90.9(11) . .
N17 Ru3 N13 C65 -12.1(11) . .
N16 Ru3 N13 C65 130(3) . .
C71 C70 N14 C74 -4(2) . .
C69 C70 N14 C74 179.5(14) . .
C71 C70 N14 Ru3 172.8(15) . .
C69 C70 N14 Ru3 -4.1(18) . .
C73 C74 N14 C70 3(2) . .
C73 C74 N14 Ru3 -172.9(14) . .
N15 Ru3 N14 C70 101.0(11) . .
N18 Ru3 N14 C70 -82.1(11) . .
N17 Ru3 N14 C70 -43(3) . .
N16 Ru3 N14 C70 179.3(11) . .
N13 Ru3 N14 C70 4.3(11) . .
N15 Ru3 N14 C74 -82.8(12) . .
N18 Ru3 N14 C74 94.1(12) . .
N17 Ru3 N14 C74 133(2) . .
N16 Ru3 N14 C74 -4.5(13) . .
N13 Ru3 N14 C74 -179.5(13) . .
C76 C75 N15 C79 -1(2) . .
C76 C75 N15 Ru3 176.8(12) . .
C78 C79 N15 C75 0.4(19) . .
C80 C79 N15 C75 -176.0(11) . .
C78 C79 N15 Ru3 -178.0(11) . .
C80 C79 N15 Ru3 5.6(13) . .
N14 Ru3 N15 C75 -87.5(11) . .
N18 Ru3 N15 C75 128(4) . .
N17 Ru3 N15 C75 87.0(11) . .
N16 Ru3 N15 C75 176.1(11) . .
N13 Ru3 N15 C75 -8.8(11) . .
N14 Ru3 N15 C79 90.8(9) . .
N18 Ru3 N15 C79 -53(4) . .
N17 Ru3 N15 C79 -94.8(9) . .
N16 Ru3 N15 C79 -5.6(9) . .
N13 Ru3 N15 C79 169.4(9) . .
C83 C84 N16 C80 -0.6(19) . .
C83 C84 N16 Ru3 179.5(10) . .
C81 C80 N16 C84 -2.4(18) . .
C79 C80 N16 C84 177.0(11) . .
C81 C80 N16 Ru3 177.5(10) . .
C79 C80 N16 Ru3 -3.1(13) . .
N15 Ru3 N16 C84 -175.5(10) . .
N14 Ru3 N16 C84 95.0(10) . .
N18 Ru3 N16 C84 0.5(10) . .
N17 Ru3 N16 C84 -78.6(10) . .
N13 Ru3 N16 C84 139(3) . .
N15 Ru3 N16 C80 4.6(8) . .
N14 Ru3 N16 C80 -84.9(9) . .
N18 Ru3 N16 C80 -179.4(8) . .
N17 Ru3 N16 C80 101.6(9) . .
N13 Ru3 N16 C80 -40(4) . .
C86 C85 N17 C89 1.7(16) . .
C86 C85 N17 Ru3 -171.6(8) . .
C88 C89 N17 C85 -3.0(14) . .
C90 C89 N17 C85 179.4(9) . .
C88 C89 N17 Ru3 171.0(7) . .
C90 C89 N17 Ru3 -6.5(11) . .
N15 Ru3 N17 C85 -4.1(9) . .
N14 Ru3 N17 C85 140(2) . .
N18 Ru3 N17 C85 179.5(9) . .
N16 Ru3 N17 C85 -82.3(9) . .
N13 Ru3 N17 C85 93.4(9) . .
N15 Ru3 N17 C89 -177.5(7) . .
N14 Ru3 N17 C89 -33(3) . .
N18 Ru3 N17 C89 6.1(7) . .
N16 Ru3 N17 C89 104.2(7) . .
N13 Ru3 N17 C89 -80.1(7) . .
C93 C94 N18 C90 -1.5(18) . .
C93 C94 N18 Ru3 174.7(10) . .
C91 C90 N18 C94 1.2(15) . .
C89 C90 N18 C94 179.3(10) . .
C91 C90 N18 Ru3 -175.4(8) . .
C89 C90 N18 Ru3 2.7(11) . .
N15 Ru3 N18 C94 137(4) . .
N14 Ru3 N18 C94 -7.0(10) . .
N17 Ru3 N18 C94 179.0(10) . .
N16 Ru3 N18 C94 90.0(10) . .
N13 Ru3 N18 C94 -85.4(10) . .
N15 Ru3 N18 C90 -47(4) . .
N14 Ru3 N18 C90 169.3(8) . .
N17 Ru3 N18 C90 -4.7(7) . .
N16 Ru3 N18 C90 -93.8(8) . .
N13 Ru3 N18 C90 90.8(8) . .
O4 C32 O3 Tb1 2.4(10) . .
C28 C32 O3 Tb1 -176.7(7) . .
O6 Tb1 O3 C32 153.7(6) . .
O3W Tb1 O3 C32 -2.2(7) . .
O1W Tb1 O3 C32 -74.2(6) . .
O10 Tb1 O3 C32 70.9(6) . .
O2W Tb1 O3 C32 -144.1(6) . .
O4 Tb1 O3 C32 -1.2(5) . .
O5 Tb1 O3 C32 -153.2(6) . .
O9 Tb1 O3 C32 96.7(6) . .
C63 Tb1 O3 C32 179.7(6) . .
C95 Tb1 O3 C32 81.7(6) . .
O3 C32 O4 Tb1 -2.2(9) . .
C28 C32 O4 Tb1 176.9(8) . .
O6 Tb1 O4 C32 -31.7(6) . .
O3 Tb1 O4 C32 1.2(5) . .
O3W Tb1 O4 C32 -179.5(6) . .
O1W Tb1 O4 C32 99.0(6) . .
O10 Tb1 O4 C32 -96.7(6) . .
O2W Tb1 O4 C32 133.5(7) . .
O5 Tb1 O4 C32 31.1(6) . .
O9 Tb1 O4 C32 -121.7(5) . .
C63 Tb1 O4 C32 2.4(7) . .
C95 Tb1 O4 C32 -108.3(6) . .
O6 C63 O5 Tb1 1.9(10) . .
C55 C63 O5 Tb1 -176.7(9) . .
O6 Tb1 O5 C63 -1.1(6) . .
O3 Tb1 O5 C63 -96.7(6) . .
O3W Tb1 O5 C63 127.9(6) . .
O1W Tb1 O5 C63 173.0(6) . .
O10 Tb1 O5 C63 -30.4(7) . .
O2W Tb1 O5 C63 89.1(6) . .
O4 Tb1 O5 C63 -121.5(6) . .
O9 Tb1 O5 C63 31.8(7) . .
C95 Tb1 O5 C63 2.8(7) . .
C32 Tb1 O5 C63 -108.2(6) . .
O5 C63 O6 Tb1 -2.1(11) . .
C55 C63 O6 Tb1 176.6(8) . .
O3 Tb1 O6 C63 72.1(6) . .
O3W Tb1 O6 C63 -137.9(6) . .
O1W Tb1 O6 C63 -6.7(7) . .
O10 Tb1 O6 C63 159.1(6) . .
O2W Tb1 O6 C63 -74.7(6) . .
O4 Tb1 O6 C63 97.9(6) . .
O5 Tb1 O6 C63 1.1(6) . .
O9 Tb1 O6 C63 -148.6(6) . .
C95 Tb1 O6 C63 -175.9(6) . .
C32 Tb1 O6 C63 83.9(6) . .
O10 C95 O9 Tb1 -0.4(9) . .
C87 C95 O9 Tb1 -176.9(8) . .
O6 Tb1 O9 C95 -94.3(5) . .
O3 Tb1 O9 C95 -33.3(7) . .
O3W Tb1 O9 C95 92.8(6) . .
O1W Tb1 O9 C95 132.4(5) . .
O10 Tb1 O9 C95 0.2(5) . .
O2W Tb1 O9 C95 -179.2(6) . .
O4 Tb1 O9 C95 31.2(6) . .
O5 Tb1 O9 C95 -121.4(5) . .
C63 Tb1 O9 C95 -107.8(6) . .
C32 Tb1 O9 C95 1.8(7) . .
O9 C95 O10 Tb1 0.5(10) . .
C87 C95 O10 Tb1 177.0(7) . .
O6 Tb1 O10 C95 72.6(6) . .
O3 Tb1 O10 C95 155.6(6) . .
O3W Tb1 O10 C95 -72.7(6) . .
O1W Tb1 O10 C95 -125.9(6) . .
O2W Tb1 O10 C95 0.4(7) . .
O4 Tb1 O10 C95 -152.4(6) . .
O5 Tb1 O10 C95 95.8(6) . .
O9 Tb1 O10 C95 -0.2(5) . .
C63 Tb1 O10 C95 82.2(6) . .
C32 Tb1 O10 C95 -179.0(6) . .
O14 N19 O13 O14 180.000(13) 2_556 .
O14 N19 O13 O14 180.000(15) . 2_556
O14 N19 O14 O13 180.00(2) 2_556 .
O14 O13 O14 N19 0.000(9) 2_556 .
