#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314762.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_4314762
loop_
_publ_author_name
'Nicole L. Fry'
'Michael J. Rose'
'David L. Rogow'
'Crystal Nyitray'
'Manpreet Kaur'
'Pradip K. Mascharak'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@chemsitry.ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
 Ruthenium Nitrosyls Derived from Tetradentate Ligands Containing
 Carboxamido-N and Phenolato-O Donors: Syntheses, Structures,
 Photolability, and Time Dependent Density Functional Theory Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1487
_journal_page_last               1495
_journal_paper_doi               10.1021/ic9017129
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C72 H105 N9 Na O14 Ru2'
_chemical_formula_weight         1545.78
_chemical_name_common            (NEt4)1.5(Na)0.5[(hybeb)Ru(NO)(OEt)].EtOH
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.827(2)
_cell_length_b                   18.817(4)
_cell_length_c                   33.222(7)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      48.392
_cell_measurement_theta_min      4.502
_cell_volume                     7342(3)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            61816
_diffrn_reflns_theta_full        24.51
_diffrn_reflns_theta_max         24.51
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.76
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         12212
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+9.9782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                9373
_reflns_number_total             12212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9017129_si_002_2.cif
_cod_data_source_block           xsc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2yan'
_cod_database_code               4314762
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.85166(3) 0.168534(16) 0.079381(9) 0.02647(10) Uani 1 1 d . . .
Ru2 Ru 0.88676(3) 0.129833(17) 0.280297(9) 0.02909(10) Uani 1 1 d . A .
Na1 Na 0.86824(13) 0.21832(8) 0.18417(4) 0.0346(4) Uani 1 1 d . A .
O1 O 0.7846(2) 0.14546(14) 0.13129(8) 0.0302(6) Uani 1 1 d . . .
O2 O 0.5414(2) 0.09032(16) 0.02939(8) 0.0374(7) Uani 1 1 d . . .
O3 O 1.0184(2) 0.26812(15) -0.00941(8) 0.0390(7) Uani 1 1 d . . .
O4 O 0.9557(2) 0.23185(14) 0.11673(8) 0.0344(6) Uani 1 1 d . . .
O5 O 1.0003(2) 0.04694(16) 0.07541(9) 0.0404(7) Uani 1 1 d . . .
O6 O 0.7491(2) 0.25181(14) 0.07502(8) 0.0337(6) Uani 1 1 d . . .
O7 O 0.9812(3) 0.29607(18) 0.22674(9) 0.0523(8) Uani 1 1 d D . .
H7A H 0.997(4) 0.267(2) 0.2480(10) 0.063 Uiso 1 1 d D . .
O8 O 0.7466(3) 0.30654(16) 0.14948(9) 0.0518(8) Uani 1 1 d D . .
H8A H 0.753(4) 0.287(2) 0.1250(7) 0.062 Uiso 1 1 d D . .
O9 O 0.7831(2) 0.20099(14) 0.24902(8) 0.0333(6) Uani 1 1 d . . .
O10 O 0.7173(2) 0.20103(18) 0.37611(9) 0.0483(8) Uani 1 1 d . . .
O11 O 1.1890(3) 0.0273(2) 0.31980(9) 0.0613(10) Uani 1 1 d . . .
O12 O 0.9532(2) 0.12254(14) 0.22697(8) 0.0316(6) Uani 1 1 d . . .
O13 O 0.7335(3) 0.00953(17) 0.26995(9) 0.0507(8) Uani 1 1 d . A .
O14 O 0.9896(2) 0.21264(16) 0.29052(8) 0.0426(7) Uani 1 1 d . . .
N1 N 0.7318(3) 0.11754(16) 0.04172(9) 0.0268(7) Uani 1 1 d . . .
N2 N 0.9067(3) 0.20014(17) 0.02681(9) 0.0279(7) Uani 1 1 d . . .
N3 N 0.9421(3) 0.09592(18) 0.08050(9) 0.0292(7) Uani 1 1 d . . .
N7 N 0.8360(3) 0.14816(18) 0.33559(10) 0.0335(8) Uani 1 1 d . . .
N8 N 1.0058(3) 0.06967(19) 0.31276(9) 0.0343(8) Uani 1 1 d . . .
N9 N 0.7938(3) 0.05889(18) 0.27190(9) 0.0297(7) Uani 1 1 d . . .
C1 C 0.7034(3) 0.0967(2) 0.13137(11) 0.0280(8) Uani 1 1 d . . .
C2 C 0.6923(3) 0.0639(2) 0.16868(12) 0.0350(10) Uani 1 1 d . . .
H2A H 0.7445 0.0761 0.1916 0.042 Uiso 1 1 calc R . .
C3 C 0.6090(4) 0.0150(2) 0.17325(12) 0.0396(10) Uani 1 1 d . . .
H3A H 0.6056 -0.0074 0.1987 0.047 Uiso 1 1 calc R . .
C4 C 0.5290(4) -0.0017(2) 0.14026(12) 0.0386(10) Uani 1 1 d . . .
H4A H 0.4691 -0.0342 0.1433 0.046 Uiso 1 1 calc R . .
C5 C 0.5383(3) 0.0298(2) 0.10321(11) 0.0307(9) Uani 1 1 d . . .
H5A H 0.4829 0.0189 0.0810 0.037 Uiso 1 1 calc R . .
C6 C 0.6259(3) 0.0772(2) 0.09706(11) 0.0259(8) Uani 1 1 d . . .
C7 C 0.6295(3) 0.0972(2) 0.05318(11) 0.0289(9) Uani 1 1 d . . .
C8 C 0.7536(3) 0.12137(19) 0.00090(11) 0.0265(8) Uani 1 1 d . . .
C9 C 0.6948(3) 0.0826(2) -0.03052(11) 0.0292(9) Uani 1 1 d . . .
H9A H 0.6307 0.0550 -0.0254 0.035 Uiso 1 1 calc R . .
C10 C 0.7280(3) 0.0835(2) -0.06896(12) 0.0333(9) Uani 1 1 d . . .
H10A H 0.6872 0.0563 -0.0900 0.040 Uiso 1 1 calc R . .
C11 C 0.8203(4) 0.1236(2) -0.07703(12) 0.0360(10) Uani 1 1 d . . .
H11A H 0.8429 0.1241 -0.1035 0.043 Uiso 1 1 calc R . .
C12 C 0.8798(3) 0.1629(2) -0.04661(12) 0.0318(9) Uani 1 1 d . . .
H12A H 0.9432 0.1904 -0.0525 0.038 Uiso 1 1 calc R . .
C13 C 0.8485(3) 0.16310(19) -0.00699(11) 0.0267(8) Uani 1 1 d . . .
C14 C 0.9876(3) 0.2498(2) 0.02352(12) 0.0311(9) Uani 1 1 d . . .
C15 C 1.0440(3) 0.2868(2) 0.06142(12) 0.0320(9) Uani 1 1 d . . .
C16 C 1.1291(3) 0.3357(2) 0.05359(14) 0.0380(10) Uani 1 1 d . . .
H16A H 1.1458 0.3407 0.0265 0.046 Uiso 1 1 calc R . .
C17 C 1.1891(4) 0.3768(2) 0.08303(15) 0.0437(11) Uani 1 1 d . . .
H17A H 1.2480 0.4075 0.0765 0.052 Uiso 1 1 calc R . .
C18 C 1.1620(4) 0.3724(2) 0.12237(14) 0.0434(11) Uani 1 1 d . . .
H18A H 1.1997 0.4022 0.1428 0.052 Uiso 1 1 calc R . .
C19 C 1.0807(3) 0.3250(2) 0.13186(14) 0.0385(10) Uani 1 1 d . . .
H19A H 1.0626 0.3229 0.1589 0.046 Uiso 1 1 calc R . .
C20 C 1.0232(3) 0.2795(2) 0.10248(12) 0.0323(9) Uani 1 1 d . . .
C21 C 0.6846(4) 0.2748(3) 0.03879(15) 0.0563(13) Uani 1 1 d . . .
H21A H 0.6261 0.2384 0.0304 0.068 Uiso 1 1 calc R . .
H21B H 0.7356 0.2778 0.0173 0.068 Uiso 1 1 calc R . .
C22 C 0.6271(6) 0.3443(3) 0.04156(17) 0.0784(19) Uani 1 1 d . . .
H22A H 0.5875 0.3570 0.0150 0.118 Uiso 1 1 calc R . .
H22B H 0.6839 0.3808 0.0502 0.118 Uiso 1 1 calc R . .
H22C H 0.5720 0.3411 0.0613 0.118 Uiso 1 1 calc R . .
C47 C 0.9407(5) 0.3638(3) 0.2380(2) 0.0733(17) Uani 1 1 d . . .
H47A H 0.9173 0.3609 0.2656 0.088 Uiso 1 1 calc R . .
H47B H 0.8731 0.3772 0.2190 0.088 Uiso 1 1 calc R . .
C48 C 1.0293(5) 0.4189(3) 0.23715(19) 0.0773(17) Uani 1 1 d . . .
H48A H 0.9985 0.4650 0.2442 0.116 Uiso 1 1 calc R . .
H48B H 1.0533 0.4214 0.2099 0.116 Uiso 1 1 calc R . .
H48C H 1.0949 0.4069 0.2568 0.116 Uiso 1 1 calc R . .
C49 C 0.7070(12) 0.3796(7) 0.1460(3) 0.051(3) Uani 0.58(2) 1 d P A 1
H49A H 0.6957 0.3982 0.1731 0.061 Uiso 0.58(2) 1 calc PR A 1
H49B H 0.6331 0.3817 0.1286 0.061 Uiso 0.58(2) 1 calc PR A 1
C50 C 0.7921(10) 0.4234(8) 0.1281(4) 0.075(4) Uani 0.58(2) 1 d P A 1
H50A H 0.7695 0.4735 0.1284 0.113 Uiso 0.58(2) 1 calc PR A 1
H50B H 0.7963 0.4083 0.1000 0.113 Uiso 0.58(2) 1 calc PR A 1
H50C H 0.8667 0.4175 0.1439 0.113 Uiso 0.58(2) 1 calc PR A 1
C49A C 0.7863(16) 0.3784(9) 0.1450(6) 0.062(6) Uani 0.42(2) 1 d P A 2
H49C H 0.8164 0.3847 0.1187 0.074 Uiso 0.42(2) 1 calc PR A 2
H49D H 0.8466 0.3907 0.1671 0.074 Uiso 0.42(2) 1 calc PR A 2
C50A C 0.6832(14) 0.4227(12) 0.1472(5) 0.065(5) Uani 0.42(2) 1 d P A 2
H50D H 0.7015 0.4726 0.1425 0.098 Uiso 0.42(2) 1 calc PR A 2
H50E H 0.6575 0.4177 0.1740 0.098 Uiso 0.42(2) 1 calc PR A 2
H50F H 0.6227 0.4070 0.1264 0.098 Uiso 0.42(2) 1 calc PR A 2
C61 C 0.7157(3) 0.2435(2) 0.26717(13) 0.0352(10) Uani 1 1 d . A .
C62 C 0.6599(4) 0.2965(2) 0.24239(14) 0.0432(11) Uani 1 1 d . . .
H62A H 0.6768 0.3007 0.2152 0.052 Uiso 1 1 calc R A .
C63 C 0.5819(4) 0.3425(3) 0.25575(16) 0.0560(14) Uani 1 1 d . A .
H63A H 0.5463 0.3780 0.2383 0.067 Uiso 1 1 calc R . .
C64 C 0.5561(4) 0.3360(3) 0.29534(16) 0.0667(17) Uani 1 1 d . . .
H64A H 0.5008 0.3660 0.3050 0.080 Uiso 1 1 calc R A .
C65 C 0.6108(4) 0.2864(3) 0.31993(15) 0.0576(14) Uani 1 1 d . A .
H65A H 0.5920 0.2830 0.3469 0.069 Uiso 1 1 calc R . .
C66 C 0.6943(3) 0.2393(2) 0.30803(13) 0.0395(10) Uani 1 1 d . . .
C67 C 0.7505(3) 0.1938(2) 0.34204(13) 0.0386(10) Uani 1 1 d . A .
C68 C 0.8971(3) 0.1060(2) 0.36637(12) 0.0365(10) Uani 1 1 d . A .
C69 C 0.8757(4) 0.1013(2) 0.40691(13) 0.0424(11) Uani 1 1 d . . .
H69A H 0.8171 0.1295 0.4160 0.051 Uiso 1 1 calc R A .
C70 C 0.9382(4) 0.0564(3) 0.43369(14) 0.0507(12) Uani 1 1 d . A .
H70A H 0.9223 0.0543 0.4610 0.061 Uiso 1 1 calc R . .
C71 C 1.0227(4) 0.0149(3) 0.42160(14) 0.0533(13) Uani 1 1 d . . .
H71A H 1.0635 -0.0169 0.4402 0.064 Uiso 1 1 calc R A .
C72 C 1.0486(4) 0.0194(3) 0.38201(13) 0.0484(12) Uani 1 1 d . A .
H72A H 1.1081 -0.0091 0.3738 0.058 Uiso 1 1 calc R . .
C73 C 0.9887(3) 0.0650(2) 0.35416(12) 0.0387(10) Uani 1 1 d . A .
C74 C 1.1015(4) 0.0455(2) 0.29796(13) 0.0412(11) Uani 1 1 d . A .
C75 C 1.0985(3) 0.0368(2) 0.25258(12) 0.0336(9) Uani 1 1 d . . .
C76 C 1.1765(3) -0.0135(2) 0.24112(13) 0.0403(10) Uani 1 1 d . A .
H76A H 1.2258 -0.0365 0.2618 0.048 Uiso 1 1 calc R . .
C77 C 1.1848(4) -0.0312(2) 0.20101(14) 0.0440(11) Uani 1 1 d . . .
H77A H 1.2384 -0.0656 0.1944 0.053 Uiso 1 1 calc R A .
C78 C 1.1133(3) 0.0025(2) 0.17083(13) 0.0383(10) Uani 1 1 d . A .
H78A H 1.1167 -0.0093 0.1432 0.046 Uiso 1 1 calc R . .
C79 C 1.0375(3) 0.0530(2) 0.18097(12) 0.0328(9) Uani 1 1 d . . .
H79A H 0.9900 0.0761 0.1599 0.039 Uiso 1 1 calc R A .
C80 C 1.0277(3) 0.0715(2) 0.22153(11) 0.0292(9) Uani 1 1 d . A .
C81 C 1.1069(5) 0.3036(3) 0.32669(17) 0.0726(16) Uani 1 1 d . . .
H81A H 1.1482 0.3126 0.3535 0.109 Uiso 1 1 calc R A .
H81B H 1.0440 0.3376 0.3215 0.109 Uiso 1 1 calc R . .
H81C H 1.1588 0.3091 0.3060 0.109 Uiso 1 1 calc R . .
C82 C 1.0592(5) 0.2275(3) 0.32515(18) 0.0734(16) Uani 1 1 d . A .
H82A H 1.1236 0.1936 0.3277 0.088 Uiso 1 1 calc R . .
H82B H 1.0162 0.2203 0.3487 0.088 Uiso 1 1 calc R . .
N6 N 0.3579(3) 0.1889(2) 0.17769(11) 0.0457(9) Uani 1 1 d . . .
C39 C 0.4665(5) 0.1975(3) 0.15905(18) 0.0720(16) Uani 1 1 d . . .
H39A H 0.5300 0.1673 0.1662 0.086 Uiso 1 1 calc R . .
C40 C 0.4704(5) 0.2556(4) 0.12864(19) 0.0840(19) Uani 1 1 d . . .
H40A H 0.5450 0.2559 0.1186 0.126 Uiso 1 1 calc R . .
H40B H 0.4577 0.3015 0.1414 0.126 Uiso 1 1 calc R . .
H40C H 0.4109 0.2478 0.1060 0.126 Uiso 1 1 calc R . .
C41 C 0.2580(5) 0.1799(4) 0.14444(19) 0.0774(18) Uani 1 1 d . . .
H41A H 0.1889 0.1701 0.1577 0.093 Uiso 1 1 calc R . .
H41B H 0.2458 0.2258 0.1301 0.093 Uiso 1 1 calc R . .
C42 C 0.2672(5) 0.1248(3) 0.11422(17) 0.0747(17) Uani 1 1 d . . .
H42A H 0.1961 0.1224 0.0958 0.112 Uiso 1 1 calc R . .
H42B H 0.2812 0.0788 0.1278 0.112 Uiso 1 1 calc R . .
H42C H 0.3304 0.1360 0.0987 0.112 Uiso 1 1 calc R . .
C43 C 0.3370(6) 0.2543(4) 0.2013(2) 0.094(2) Uani 1 1 d . . .
H43A H 0.3171 0.2933 0.1817 0.113 Uiso 1 1 calc R . .
H43B H 0.4095 0.2675 0.2175 0.113 Uiso 1 1 calc R . .
C44 C 0.2462(6) 0.2508(5) 0.2294(2) 0.125(3) Uani 1 1 d . . .
H44A H 0.2339 0.2983 0.2401 0.187 Uiso 1 1 calc R . .
H44B H 0.2704 0.2184 0.2518 0.187 Uiso 1 1 calc R . .
H44C H 0.1752 0.2334 0.2145 0.187 Uiso 1 1 calc R . .
C45 C 0.3661(6) 0.1249(4) 0.20372(19) 0.0848(19) Uani 1 1 d . . .
H45A H 0.3805 0.0834 0.1867 0.102 Uiso 1 1 calc R . .
H45B H 0.2914 0.1174 0.2137 0.102 Uiso 1 1 calc R . .
C46 C 0.4554(6) 0.1262(4) 0.23934(18) 0.089(2) Uani 1 1 d . . .
H46A H 0.4648 0.0784 0.2509 0.134 Uiso 1 1 calc R . .
H46B H 0.4325 0.1590 0.2598 0.134 Uiso 1 1 calc R . .
H46C H 0.5277 0.1421 0.2307 0.134 Uiso 1 1 calc R . .
N5 N 0.0542(4) 0.5962(3) 0.09833(16) 0.0798(16) Uani 1 1 d . . .
C31 C 0.0450(5) 0.5497(3) 0.13568(18) 0.0712(17) Uani 1 1 d . . .
H31A H 0.0419 0.4993 0.1271 0.085 Uiso 1 1 calc R . .
H31B H 0.1149 0.5561 0.1549 0.085 Uiso 1 1 calc R . .
C32 C -0.0579(5) 0.5653(4) 0.15779(18) 0.0820(19) Uani 1 1 d . . .
H32A H -0.0656 0.5280 0.1779 0.123 Uiso 1 1 calc R . .
H32B H -0.1266 0.5667 0.1382 0.123 Uiso 1 1 calc R . .
H32C H -0.0476 0.6114 0.1715 0.123 Uiso 1 1 calc R . .
C33 C -0.0494(5) 0.5868(4) 0.06498(17) 0.0748(18) Uani 1 1 d . . .
H33A H -0.1183 0.6049 0.0758 0.090 Uiso 1 1 calc R . .
H33B H -0.0366 0.6169 0.0415 0.090 Uiso 1 1 calc R . .
C34 C -0.0723(7) 0.5130(4) 0.0503(2) 0.112(3) Uani 1 1 d . . .
H34A H -0.1369 0.5131 0.0289 0.168 Uiso 1 1 calc R . .
H34B H -0.0904 0.4831 0.0728 0.168 Uiso 1 1 calc R . .
H34C H -0.0049 0.4942 0.0394 0.168 Uiso 1 1 calc R . .
C35 C 0.0512(6) 0.6721(4) 0.1095(2) 0.093(2) Uani 1 1 d . . .
H35A H -0.0215 0.6821 0.1204 0.112 Uiso 1 1 calc R . .
H35B H 0.0528 0.7012 0.0847 0.112 Uiso 1 1 calc R . .
C36 C 0.1475(7) 0.6944(5) 0.1401(3) 0.131(3) Uani 1 1 d . . .
H36A H 0.1436 0.7458 0.1445 0.196 Uiso 1 1 calc R . .
H36B H 0.2200 0.6827 0.1301 0.196 Uiso 1 1 calc R . .
H36C H 0.1422 0.6694 0.1657 0.196 Uiso 1 1 calc R . .
C37 C 0.1637(5) 0.5764(4) 0.0831(2) 0.096(2) Uani 1 1 d . . .
H37A H 0.1595 0.5258 0.0749 0.115 Uiso 1 1 calc R . .
H37B H 0.2256 0.5809 0.1058 0.115 Uiso 1 1 calc R . .
C38 C 0.1952(7) 0.6198(5) 0.0478(3) 0.152(5) Uani 1 1 d . . .
H38A H 0.2693 0.6041 0.0407 0.229 Uiso 1 1 calc R . .
H38B H 0.1993 0.6702 0.0554 0.229 Uiso 1 1 calc R . .
H38C H 0.1373 0.6133 0.0245 0.229 Uiso 1 1 calc R . .
N4 N 0.7141(3) 0.85364(18) 0.04513(10) 0.0350(8) Uani 1 1 d . . .
C23 C 0.7264(4) 0.7812(2) 0.02687(14) 0.0441(11) Uani 1 1 d . . .
H23A H 0.7203 0.7449 0.0481 0.053 Uiso 1 1 calc R . .
H23B H 0.8035 0.7773 0.0182 0.053 Uiso 1 1 calc R . .
C24 C 0.6394(5) 0.7646(3) -0.00910(18) 0.0745(17) Uani 1 1 d . . .
H24A H 0.6557 0.7179 -0.0201 0.112 Uiso 1 1 calc R . .
H24B H 0.6431 0.8010 -0.0300 0.112 Uiso 1 1 calc R . .
H24C H 0.5630 0.7643 -0.0004 0.112 Uiso 1 1 calc R . .
C25 C 0.5960(3) 0.8639(2) 0.05831(13) 0.0389(10) Uani 1 1 d . . .
H25A H 0.5922 0.9119 0.0702 0.047 Uiso 1 1 calc R . .
H25B H 0.5392 0.8621 0.0339 0.047 Uiso 1 1 calc R . .
C26 C 0.5623(4) 0.8103(3) 0.08854(16) 0.0609(14) Uani 1 1 d . . .
H26A H 0.4855 0.8211 0.0951 0.091 Uiso 1 1 calc R . .
H26B H 0.6162 0.8125 0.1133 0.091 Uiso 1 1 calc R . .
H26C H 0.5634 0.7625 0.0769 0.091 Uiso 1 1 calc R . .
C27 C 0.8057(4) 0.8572(2) 0.08150(13) 0.0415(11) Uani 1 1 d . . .
H27A H 0.7946 0.8167 0.0997 0.050 Uiso 1 1 calc R . .
H27B H 0.8810 0.8512 0.0717 0.050 Uiso 1 1 calc R . .
C28 C 0.8074(4) 0.9250(3) 0.10594(14) 0.0513(12) Uani 1 1 d . . .
H28A H 0.8733 0.9246 0.1268 0.077 Uiso 1 1 calc R . .
H28B H 0.7373 0.9285 0.1189 0.077 Uiso 1 1 calc R . .
H28C H 0.8129 0.9658 0.0880 0.077 Uiso 1 1 calc R . .
C29 C 0.7289(4) 0.9133(2) 0.01534(13) 0.0417(11) Uani 1 1 d . . .
H29A H 0.6691 0.9085 -0.0080 0.050 Uiso 1 1 calc R . .
H29B H 0.7164 0.9591 0.0288 0.050 Uiso 1 1 calc R . .
C30 C 0.8434(4) 0.9161(3) -0.00067(15) 0.0532(13) Uani 1 1 d . . .
H30A H 0.8445 0.9559 -0.0197 0.080 Uiso 1 1 calc R . .
H30B H 0.8563 0.8715 -0.0147 0.080 Uiso 1 1 calc R . .
H30C H 0.9035 0.9227 0.0220 0.080 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 O6 176.99(13) . . ?
N3 Ru1 N1 91.45(13) . . ?
O6 Ru1 N1 87.21(12) . . ?
N3 Ru1 N2 89.42(13) . . ?
O6 Ru1 N2 87.73(12) . . ?
N1 Ru1 N2 83.02(12) . . ?
N3 Ru1 O1 96.60(13) . . ?
O6 Ru1 O1 86.23(11) . . ?
N1 Ru1 O1 96.26(11) . . ?
N2 Ru1 O1 173.95(11) . . ?
N3 Ru1 O4 96.97(13) . . ?
O6 Ru1 O4 84.38(11) . . ?
N1 Ru1 O4 171.58(12) . . ?
N2 Ru1 O4 97.00(12) . . ?
O1 Ru1 O4 82.83(10) . . ?
N3 Ru1 Na1 102.81(10) . . ?
O6 Ru1 Na1 80.06(8) . . ?
N1 Ru1 Na1 132.81(9) . . ?
N2 Ru1 Na1 140.72(9) . . ?
O1 Ru1 Na1 38.11(7) . . ?
O4 Ru1 Na1 45.00(8) . . ?
N9 Ru2 O14 178.32(14) . . ?
N9 Ru2 N8 92.50(14) . . ?
O14 Ru2 N8 88.51(13) . . ?
N9 Ru2 O9 95.30(13) . . ?
O14 Ru2 O9 83.69(12) . . ?
N8 Ru2 O9 172.20(12) . . ?
N9 Ru2 O12 96.37(13) . . ?
O14 Ru2 O12 84.84(11) . . ?
N8 Ru2 O12 96.42(12) . . ?
O9 Ru2 O12 82.50(10) . . ?
N9 Ru2 N7 91.57(14) . . ?
O14 Ru2 N7 87.23(12) . . ?
N8 Ru2 N7 82.71(13) . . ?
O9 Ru2 N7 97.29(12) . . ?
O12 Ru2 N7 172.04(12) . . ?
N9 Ru2 Na1 104.08(10) . . ?
O14 Ru2 Na1 76.09(9) . . ?
N8 Ru2 Na1 134.65(10) . . ?
O9 Ru2 Na1 42.60(8) . . ?
O12 Ru2 Na1 40.68(8) . . ?
N7 Ru2 Na1 137.24(10) . . ?
O7 Na1 O1 167.20(13) . . ?
O7 Na1 O8 97.19(13) . . ?
O1 Na1 O8 82.45(11) . . ?
O7 Na1 O12 86.72(12) . . ?
O1 Na1 O12 96.49(11) . . ?
O8 Na1 O12 166.84(13) . . ?
O7 Na1 O9 79.65(11) . . ?
O1 Na1 O9 112.96(10) . . ?
O8 Na1 O9 102.94(12) . . ?
O12 Na1 O9 65.28(9) . . ?
O7 Na1 O4 101.76(11) . . ?
O1 Na1 O4 65.58(9) . . ?
O8 Na1 O4 78.13(11) . . ?
O12 Na1 O4 113.48(10) . . ?
O9 Na1 O4 178.15(11) . . ?
O7 Na1 Ru2 77.37(9) . . ?
O1 Na1 Ru2 111.76(8) . . ?
O8 Na1 Ru2 135.98(10) . . ?
O12 Na1 Ru2 32.78(6) . . ?
O9 Na1 Ru2 33.07(6) . . ?
O4 Na1 Ru2 145.89(8) . . ?
O7 Na1 Ru1 135.36(10) . . ?
O1 Na1 Ru1 32.13(7) . . ?
O8 Na1 Ru1 75.72(8) . . ?
O12 Na1 Ru1 110.16(8) . . ?
O9 Na1 Ru1 144.98(8) . . ?
O4 Na1 Ru1 33.66(6) . . ?
Ru2 Na1 Ru1 137.19(5) . . ?
O7 Na1 H7A 19.9(5) . . ?
O1 Na1 H7A 163.4(8) . . ?
O8 Na1 H7A 114.0(8) . . ?
O12 Na1 H7A 67.9(6) . . ?
O9 Na1 H7A 66.7(9) . . ?
O4 Na1 H7A 114.3(9) . . ?
Ru2 Na1 H7A 58.1(6) . . ?
Ru1 Na1 H7A 146.6(10) . . ?
O7 Na1 H8A 110.8(9) . . ?
O1 Na1 H8A 65.8(7) . . ?
O8 Na1 H8A 20.2(4) . . ?
O12 Na1 H8A 162.3(8) . . ?
O9 Na1 H8A 119.1(8) . . ?
O4 Na1 H8A 61.6(7) . . ?
Ru2 Na1 H8A 151.1(9) . . ?
Ru1 Na1 H8A 55.6(4) . . ?
H7A Na1 H8A 129.8(10) . . ?
C1 O1 Ru1 120.3(2) . . ?
C1 O1 Na1 129.9(2) . . ?
Ru1 O1 Na1 109.76(11) . . ?
C20 O4 Ru1 121.8(2) . . ?
C20 O4 Na1 134.0(2) . . ?
Ru1 O4 Na1 101.34(11) . . ?
C21 O6 Ru1 124.8(3) . . ?
C47 O7 Na1 122.1(3) . . ?
C47 O7 H7A 113(3) . . ?
Na1 O7 H7A 98(3) . . ?
C49A O8 C49 37.9(6) . . ?
C49A O8 Na1 120.8(7) . . ?
C49 O8 Na1 149.6(5) . . ?
C49A O8 H8A 103(3) . . ?
C49 O8 H8A 111(3) . . ?
Na1 O8 H8A 93(3) . . ?
C61 O9 Ru2 121.9(3) . . ?
C61 O9 Na1 129.6(3) . . ?
Ru2 O9 Na1 104.33(11) . . ?
C80 O12 Ru2 119.9(2) . . ?
C80 O12 Na1 133.5(2) . . ?
Ru2 O12 Na1 106.53(11) . . ?
C82 O14 Ru2 127.2(3) . . ?
C7 N1 C8 123.3(3) . . ?
C7 N1 Ru1 122.8(2) . . ?
C8 N1 Ru1 112.1(2) . . ?
C14 N2 C13 123.7(3) . . ?
C14 N2 Ru1 125.2(3) . . ?
C13 N2 Ru1 111.2(2) . . ?
O5 N3 Ru1 170.5(3) . . ?
C67 N7 C68 124.2(3) . . ?
C67 N7 Ru2 123.6(3) . . ?
C68 N7 Ru2 112.1(3) . . ?
C74 N8 C73 123.2(3) . . ?
C74 N8 Ru2 123.4(3) . . ?
C73 N8 Ru2 112.6(3) . . ?
O13 N9 Ru2 173.8(3) . . ?
O1 C1 C2 116.6(3) . . ?
O1 C1 C6 125.0(3) . . ?
C2 C1 C6 118.4(3) . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 122.7(4) . . ?
C4 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C7 113.9(3) . . ?
C1 C6 C7 128.3(3) . . ?
O2 C7 N1 123.9(3) . . ?
O2 C7 C6 118.2(3) . . ?
N1 C7 C6 117.7(3) . . ?
C9 C8 N1 124.2(3) . . ?
C9 C8 C13 119.2(3) . . ?
N1 C8 C13 116.3(3) . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C12 C13 C8 118.1(3) . . ?
C12 C13 N2 125.5(3) . . ?
C8 C13 N2 116.3(3) . . ?
O3 C14 N2 123.2(4) . . ?
O3 C14 C15 117.2(3) . . ?
N2 C14 C15 119.7(3) . . ?
C16 C15 C20 116.5(4) . . ?
C16 C15 C14 113.5(4) . . ?
C20 C15 C14 130.0(3) . . ?
C17 C16 C15 123.7(4) . . ?
C17 C16 H16A 118.1 . . ?
C15 C16 H16A 118.1 . . ?
C16 C17 C18 118.7(4) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 121.9(4) . . ?
C18 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
O4 C20 C19 115.2(4) . . ?
O4 C20 C15 125.9(4) . . ?
C19 C20 C15 118.9(4) . . ?
O6 C21 C22 115.0(4) . . ?
O6 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
O6 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C47 C48 111.3(5) . . ?
O7 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
O7 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C49 C50 109.4(12) . . ?
O8 C49 H49A 109.8 . . ?
C50 C49 H49A 109.8 . . ?
O8 C49 H49B 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
O8 C49A C50A 104.0(16) . . ?
O8 C49A H49C 111.0 . . ?
C50A C49A H49C 111.0 . . ?
O8 C49A H49D 111.0 . . ?
C50A C49A H49D 111.0 . . ?
H49C C49A H49D 109.0 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
O9 C61 C62 115.3(4) . . ?
O9 C61 C66 126.1(4) . . ?
C62 C61 C66 118.5(4) . . ?
C63 C62 C61 122.9(5) . . ?
C63 C62 H62A 118.6 . . ?
C61 C62 H62A 118.6 . . ?
C62 C63 C64 118.7(5) . . ?
C62 C63 H63A 120.7 . . ?
C64 C63 H63A 120.7 . . ?
C65 C64 C63 119.3(5) . . ?
C65 C64 H64A 120.3 . . ?
C63 C64 H64A 120.3 . . ?
C64 C65 C66 124.2(5) . . ?
C64 C65 H65A 117.9 . . ?
C66 C65 H65A 117.9 . . ?
C61 C66 C65 116.2(4) . . ?
C61 C66 C67 129.7(4) . . ?
C65 C66 C67 114.0(4) . . ?
O10 C67 N7 122.0(4) . . ?
O10 C67 C66 117.4(4) . . ?
N7 C67 C66 120.6(4) . . ?
C69 C68 N7 126.3(4) . . ?
C69 C68 C73 117.9(4) . . ?
N7 C68 C73 115.8(4) . . ?
C70 C69 C68 121.0(4) . . ?
C70 C69 H69A 119.5 . . ?
C68 C69 H69A 119.5 . . ?
C71 C70 C69 121.1(4) . . ?
C71 C70 H70A 119.5 . . ?
C69 C70 H70A 119.5 . . ?
C70 C71 C72 119.7(5) . . ?
C70 C71 H71A 120.2 . . ?
C72 C71 H71A 120.2 . . ?
C71 C72 C73 121.0(4) . . ?
C71 C72 H72A 119.5 . . ?
C73 C72 H72A 119.5 . . ?
C72 C73 N8 124.3(4) . . ?
C72 C73 C68 119.2(4) . . ?
N8 C73 C68 116.2(4) . . ?
O11 C74 N8 123.5(4) . . ?
O11 C74 C75 118.3(4) . . ?
N8 C74 C75 118.1(3) . . ?
C76 C75 C80 117.8(4) . . ?
C76 C75 C74 113.8(4) . . ?
C80 C75 C74 128.4(4) . . ?
C77 C76 C75 122.9(4) . . ?
C77 C76 H76A 118.5 . . ?
C75 C76 H76A 118.5 . . ?
C78 C77 C76 118.7(4) . . ?
C78 C77 H77A 120.7 . . ?
C76 C77 H77A 120.7 . . ?
C79 C78 C77 119.9(4) . . ?
C79 C78 H78A 120.1 . . ?
C77 C78 H78A 120.1 . . ?
C78 C79 C80 122.3(4) . . ?
C78 C79 H79A 118.9 . . ?
C80 C79 H79A 118.9 . . ?
O12 C80 C79 116.0(3) . . ?
O12 C80 C75 125.5(3) . . ?
C79 C80 C75 118.4(4) . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O14 C82 C81 113.7(5) . . ?
O14 C82 H82A 108.8 . . ?
C81 C82 H82A 108.8 . . ?
O14 C82 H82B 108.8 . . ?
C81 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
C45 N6 C43 111.6(5) . . ?
C45 N6 C39 109.2(4) . . ?
C43 N6 C39 109.4(5) . . ?
C45 N6 C41 108.8(4) . . ?
C43 N6 C41 108.0(4) . . ?
C39 N6 C41 109.9(4) . . ?
C40 C39 N6 117.0(5) . . ?
C40 C39 H39A 121.5 . . ?
N6 C39 H39A 121.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N6 117.6(5) . . ?
C42 C41 H41A 107.9 . . ?
N6 C41 H41A 107.9 . . ?
C42 C41 H41B 107.9 . . ?
N6 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 C44 117.6(6) . . ?
N6 C43 H43A 107.9 . . ?
C44 C43 H43A 107.9 . . ?
N6 C43 H43B 107.9 . . ?
C44 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C46 116.2(6) . . ?
N6 C45 H45A 108.2 . . ?
C46 C45 H45A 108.2 . . ?
N6 C45 H45B 108.2 . . ?
C46 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 N5 C37 112.0(5) . . ?
C35 N5 C31 110.1(5) . . ?
C37 N5 C31 106.2(4) . . ?
C35 N5 C33 104.3(5) . . ?
C37 N5 C33 111.8(5) . . ?
C31 N5 C33 112.6(5) . . ?
C32 C31 N5 114.6(4) . . ?
C32 C31 H31A 108.6 . . ?
N5 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
N5 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N5 115.9(5) . . ?
C34 C33 H33A 108.3 . . ?
N5 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
N5 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 113.7(6) . . ?
N5 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
N5 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 115.5(5) . . ?
N5 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
N5 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 N4 C29 112.5(3) . . ?
C23 N4 C25 111.4(3) . . ?
C29 N4 C25 105.9(3) . . ?
C23 N4 C27 105.4(3) . . ?
C29 N4 C27 110.9(3) . . ?
C25 N4 C27 110.8(3) . . ?
N4 C23 C24 114.5(4) . . ?
N4 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
N4 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N4 115.4(3) . . ?
C26 C25 H25A 108.4 . . ?
N4 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
N4 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N4 115.2(4) . . ?
C28 C27 H27A 108.5 . . ?
N4 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
N4 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N4 115.5(3) . . ?
C30 C29 H29A 108.4 . . ?
N4 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
N4 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 1.733(3) . ?
Ru1 O6 1.976(3) . ?
Ru1 N1 2.019(3) . ?
Ru1 N2 2.024(3) . ?
Ru1 O1 2.028(3) . ?
Ru1 O4 2.028(3) . ?
Ru1 Na1 3.5883(16) . ?
Ru2 N9 1.731(3) . ?
Ru2 O14 1.981(3) . ?
Ru2 N8 2.017(3) . ?
Ru2 O9 2.019(3) . ?
Ru2 O12 2.025(3) . ?
Ru2 N7 2.028(3) . ?
Ru2 Na1 3.5853(16) . ?
Na1 O7 2.341(3) . ?
Na1 O1 2.353(3) . ?
Na1 O8 2.401(4) . ?
Na1 O12 2.438(3) . ?
Na1 O9 2.505(3) . ?
Na1 O4 2.588(3) . ?
Na1 H7A 2.62(4) . ?
Na1 H8A 2.60(5) . ?
O1 C1 1.329(4) . ?
O2 C7 1.238(4) . ?
O3 C14 1.242(5) . ?
O4 C20 1.326(5) . ?
O5 N3 1.174(4) . ?
O6 C21 1.415(5) . ?
O7 C47 1.426(6) . ?
O7 H7A 0.901(5) . ?
O8 C49A 1.44(2) . ?
O8 C49 1.452(15) . ?
O8 H8A 0.899(5) . ?
O9 C61 1.323(5) . ?
O10 C67 1.248(5) . ?
O11 C74 1.240(5) . ?
O12 C80 1.330(4) . ?
O13 N9 1.168(4) . ?
O14 C82 1.363(6) . ?
N1 C7 1.366(5) . ?
N1 C8 1.412(5) . ?
N2 C14 1.351(5) . ?
N2 C13 1.428(5) . ?
N7 C67 1.363(5) . ?
N7 C68 1.422(5) . ?
N8 C74 1.365(5) . ?
N8 C73 1.416(5) . ?
C1 C2 1.404(5) . ?
C1 C6 1.425(5) . ?
C2 C3 1.369(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.400(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.511(5) . ?
C8 C9 1.391(5) . ?
C8 C13 1.419(5) . ?
C9 C10 1.380(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.409(5) . ?
C12 H12A 0.9500 . ?
C14 C15 1.522(6) . ?
C15 C16 1.411(5) . ?
C15 C20 1.421(6) . ?
C16 C17 1.377(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.375(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.411(6) . ?
C19 H19A 0.9500 . ?
C21 C22 1.481(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C47 C48 1.476(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.48(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49A C50A 1.49(3) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C61 C62 1.408(6) . ?
C61 C66 1.412(6) . ?
C62 C63 1.376(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.390(7) . ?
C63 H63A 0.9500 . ?
C64 C65 1.354(7) . ?
C64 H64A 0.9500 . ?
C65 C66 1.418(6) . ?
C65 H65A 0.9500 . ?
C66 C67 1.508(6) . ?
C68 C69 1.402(6) . ?
C68 C73 1.427(6) . ?
C69 C70 1.378(6) . ?
C69 H69A 0.9500 . ?
C70 C71 1.365(7) . ?
C70 H70A 0.9500 . ?
C71 C72 1.388(6) . ?
C71 H71A 0.9500 . ?
C72 C73 1.393(6) . ?
C72 H72A 0.9500 . ?
C74 C75 1.513(6) . ?
C75 C76 1.406(6) . ?
C75 C80 1.410(5) . ?
C76 C77 1.388(6) . ?
C76 H76A 0.9500 . ?
C77 C78 1.386(6) . ?
C77 H77A 0.9500 . ?
C78 C79 1.376(6) . ?
C78 H78A 0.9500 . ?
C79 C80 1.410(5) . ?
C79 H79A 0.9500 . ?
C81 C82 1.537(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
N6 C45 1.480(7) . ?
N6 C43 1.494(7) . ?
N6 C39 1.498(6) . ?
N6 C41 1.530(7) . ?
C39 C40 1.494(8) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.456(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.505(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.491(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N5 C35 1.477(8) . ?
N5 C37 1.491(7) . ?
N5 C31 1.533(6) . ?
N5 C33 1.563(8) . ?
C31 C32 1.522(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.487(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.496(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.511(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N4 C23 1.506(5) . ?
N4 C29 1.520(5) . ?
N4 C25 1.525(5) . ?
N4 C27 1.527(5) . ?
C23 C24 1.515(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.509(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.511(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.512(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O14 0.901(5) 1.750(15) 2.630(4) 165(5) .
O8 H8A O6 0.899(5) 1.788(9) 2.683(4) 174(5) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N9 Ru2 Na1 O7 172.80(14) . . . . ?
O14 Ru2 Na1 O7 -5.48(13) . . . . ?
N8 Ru2 Na1 O7 -79.09(17) . . . . ?
O9 Ru2 Na1 O7 90.38(15) . . . . ?
O12 Ru2 Na1 O7 -103.87(15) . . . . ?
N7 Ru2 Na1 O7 64.57(17) . . . . ?
N9 Ru2 Na1 O1 -16.60(14) . . . . ?
O14 Ru2 Na1 O1 165.12(13) . . . . ?
N8 Ru2 Na1 O1 91.51(16) . . . . ?
O9 Ru2 Na1 O1 -99.01(14) . . . . ?
O12 Ru2 Na1 O1 66.73(14) . . . . ?
N7 Ru2 Na1 O1 -124.83(16) . . . . ?
N9 Ru2 Na1 O8 85.51(17) . . . . ?
O14 Ru2 Na1 O8 -92.78(16) . . . . ?
N8 Ru2 Na1 O8 -166.38(18) . . . . ?
O9 Ru2 Na1 O8 3.09(17) . . . . ?
O12 Ru2 Na1 O8 168.83(19) . . . . ?
N7 Ru2 Na1 O8 -22.7(2) . . . . ?
N9 Ru2 Na1 O12 -83.33(16) . . . . ?
O14 Ru2 Na1 O12 98.39(15) . . . . ?
N8 Ru2 Na1 O12 24.78(18) . . . . ?
O9 Ru2 Na1 O12 -165.74(17) . . . . ?
N7 Ru2 Na1 O12 168.44(18) . . . . ?
N9 Ru2 Na1 O9 82.42(16) . . . . ?
O14 Ru2 Na1 O9 -95.87(15) . . . . ?
N8 Ru2 Na1 O9 -169.48(18) . . . . ?
O12 Ru2 Na1 O9 165.74(17) . . . . ?
N7 Ru2 Na1 O9 -25.81(18) . . . . ?
N9 Ru2 Na1 O4 -94.81(17) . . . . ?
O14 Ru2 Na1 O4 86.91(16) . . . . ?
N8 Ru2 Na1 O4 13.3(2) . . . . ?
O9 Ru2 Na1 O4 -177.22(19) . . . . ?
O12 Ru2 Na1 O4 -11.48(17) . . . . ?
N7 Ru2 Na1 O4 156.96(18) . . . . ?
N9 Ru2 Na1 Ru1 -40.99(13) . . . . ?
O14 Ru2 Na1 Ru1 140.73(11) . . . . ?
N8 Ru2 Na1 Ru1 67.12(16) . . . . ?
O9 Ru2 Na1 Ru1 -123.41(14) . . . . ?
O12 Ru2 Na1 Ru1 42.34(12) . . . . ?
N7 Ru2 Na1 Ru1 -149.22(14) . . . . ?
N3 Ru1 Na1 O7 91.26(18) . . . . ?
O6 Ru1 Na1 O7 -87.79(17) . . . . ?
N1 Ru1 Na1 O7 -164.51(18) . . . . ?
N2 Ru1 Na1 O7 -13.9(2) . . . . ?
O1 Ru1 Na1 O7 175.6(2) . . . . ?
O4 Ru1 Na1 O7 4.20(18) . . . . ?
N3 Ru1 Na1 O1 -84.33(16) . . . . ?
O6 Ru1 Na1 O1 96.63(15) . . . . ?
N1 Ru1 Na1 O1 19.90(18) . . . . ?
N2 Ru1 Na1 O1 170.50(18) . . . . ?
O4 Ru1 Na1 O1 -171.39(17) . . . . ?
N3 Ru1 Na1 O8 177.02(14) . . . . ?
O6 Ru1 Na1 O8 -2.02(12) . . . . ?
N1 Ru1 Na1 O8 -78.75(15) . . . . ?
N2 Ru1 Na1 O8 71.85(17) . . . . ?
O1 Ru1 Na1 O8 -98.65(16) . . . . ?
O4 Ru1 Na1 O8 89.96(15) . . . . ?
N3 Ru1 Na1 O12 -15.32(13) . . . . ?
O6 Ru1 Na1 O12 165.64(11) . . . . ?
N1 Ru1 Na1 O12 88.92(15) . . . . ?
N2 Ru1 Na1 O12 -120.49(16) . . . . ?
O1 Ru1 Na1 O12 69.01(15) . . . . ?
O4 Ru1 Na1 O12 -102.38(14) . . . . ?
N3 Ru1 Na1 O9 -90.72(18) . . . . ?
O6 Ru1 Na1 O9 90.24(16) . . . . ?
N1 Ru1 Na1 O9 13.5(2) . . . . ?
N2 Ru1 Na1 O9 164.12(18) . . . . ?
O1 Ru1 Na1 O9 -6.39(17) . . . . ?
O4 Ru1 Na1 O9 -177.78(19) . . . . ?
N3 Ru1 Na1 O4 87.06(15) . . . . ?
O6 Ru1 Na1 O4 -91.98(14) . . . . ?
N1 Ru1 Na1 O4 -168.71(16) . . . . ?
N2 Ru1 Na1 O4 -18.11(18) . . . . ?
O1 Ru1 Na1 O4 171.39(17) . . . . ?
N3 Ru1 Na1 Ru2 -38.18(12) . . . . ?
O6 Ru1 Na1 Ru2 142.78(10) . . . . ?
N1 Ru1 Na1 Ru2 66.05(14) . . . . ?
N2 Ru1 Na1 Ru2 -143.35(14) . . . . ?
O1 Ru1 Na1 Ru2 46.15(13) . . . . ?
O4 Ru1 Na1 Ru2 -125.24(14) . . . . ?
N3 Ru1 O1 C1 -79.4(3) . . . . ?
O6 Ru1 O1 C1 99.6(3) . . . . ?
N1 Ru1 O1 C1 12.8(3) . . . . ?
N2 Ru1 O1 C1 95.7(11) . . . . ?
O4 Ru1 O1 C1 -175.6(3) . . . . ?
Na1 Ru1 O1 C1 178.3(3) . . . . ?
N3 Ru1 O1 Na1 102.36(14) . . . . ?
O6 Ru1 O1 Na1 -78.67(13) . . . . ?
N1 Ru1 O1 Na1 -165.45(13) . . . . ?
N2 Ru1 O1 Na1 -82.6(11) . . . . ?
O4 Ru1 O1 Na1 6.12(12) . . . . ?
O7 Na1 O1 C1 167.8(5) . . . . ?
O8 Na1 O1 C1 -102.9(3) . . . . ?
O12 Na1 O1 C1 63.8(3) . . . . ?
O9 Na1 O1 C1 -2.0(3) . . . . ?
O4 Na1 O1 C1 176.7(3) . . . . ?
Ru2 Na1 O1 C1 33.8(3) . . . . ?
Ru1 Na1 O1 C1 -178.0(4) . . . . ?
O7 Na1 O1 Ru1 -14.1(6) . . . . ?
O8 Na1 O1 Ru1 75.12(14) . . . . ?
O12 Na1 O1 Ru1 -118.11(12) . . . . ?
O9 Na1 O1 Ru1 176.02(11) . . . . ?
O4 Na1 O1 Ru1 -5.23(11) . . . . ?
Ru2 Na1 O1 Ru1 -148.15(9) . . . . ?
N3 Ru1 O4 C20 95.5(3) . . . . ?
O6 Ru1 O4 C20 -81.8(3) . . . . ?
N1 Ru1 O4 C20 -84.4(8) . . . . ?
N2 Ru1 O4 C20 5.2(3) . . . . ?
O1 Ru1 O4 C20 -168.7(3) . . . . ?
Na1 Ru1 O4 C20 -163.3(3) . . . . ?
N3 Ru1 O4 Na1 -101.16(13) . . . . ?
O6 Ru1 O4 Na1 81.55(12) . . . . ?
N1 Ru1 O4 Na1 78.9(8) . . . . ?
N2 Ru1 O4 Na1 168.57(12) . . . . ?
O1 Ru1 O4 Na1 -5.34(11) . . . . ?
O7 Na1 O4 C20 -16.8(3) . . . . ?
O1 Na1 O4 C20 165.2(3) . . . . ?
O8 Na1 O4 C20 78.2(3) . . . . ?
O12 Na1 O4 C20 -108.3(3) . . . . ?
O9 Na1 O4 C20 -156(3) . . . . ?
Ru2 Na1 O4 C20 -101.6(3) . . . . ?
Ru1 Na1 O4 C20 160.2(4) . . . . ?
O7 Na1 O4 Ru1 -176.99(13) . . . . ?
O1 Na1 O4 Ru1 5.02(10) . . . . ?
O8 Na1 O4 Ru1 -82.00(13) . . . . ?
O12 Na1 O4 Ru1 91.47(13) . . . . ?
O9 Na1 O4 Ru1 43(3) . . . . ?
Ru2 Na1 O4 Ru1 98.22(14) . . . . ?
N3 Ru1 O6 C21 23(3) . . . . ?
N1 Ru1 O6 C21 -40.6(3) . . . . ?
N2 Ru1 O6 C21 42.5(3) . . . . ?
O1 Ru1 O6 C21 -137.1(3) . . . . ?
O4 Ru1 O6 C21 139.8(3) . . . . ?
Na1 Ru1 O6 C21 -175.0(3) . . . . ?
O1 Na1 O7 C47 113.0(6) . . . . ?
O8 Na1 O7 C47 25.4(4) . . . . ?
O12 Na1 O7 C47 -142.0(4) . . . . ?
O9 Na1 O7 C47 -76.5(4) . . . . ?
O4 Na1 O7 C47 104.7(4) . . . . ?
Ru2 Na1 O7 C47 -110.2(4) . . . . ?
Ru1 Na1 O7 C47 102.3(4) . . . . ?
O7 Na1 O8 C49A 27.4(9) . . . . ?
O1 Na1 O8 C49A -139.7(9) . . . . ?
O12 Na1 O8 C49A 134.1(10) . . . . ?
O9 Na1 O8 C49A 108.4(9) . . . . ?
O4 Na1 O8 C49A -73.2(9) . . . . ?
Ru2 Na1 O8 C49A 106.6(9) . . . . ?
Ru1 Na1 O8 C49A -107.7(9) . . . . ?
O7 Na1 O8 C49 -9.8(11) . . . . ?
O1 Na1 O8 C49 -176.9(11) . . . . ?
O12 Na1 O8 C49 96.9(12) . . . . ?
O9 Na1 O8 C49 71.2(11) . . . . ?
O4 Na1 O8 C49 -110.3(11) . . . . ?
Ru2 Na1 O8 C49 69.5(11) . . . . ?
Ru1 Na1 O8 C49 -144.8(11) . . . . ?
N9 Ru2 O9 C61 95.8(3) . . . . ?
O14 Ru2 O9 C61 -82.9(3) . . . . ?
N8 Ru2 O9 C61 -86.0(9) . . . . ?
O12 Ru2 O9 C61 -168.4(3) . . . . ?
N7 Ru2 O9 C61 3.5(3) . . . . ?
Na1 Ru2 O9 C61 -159.1(3) . . . . ?
N9 Ru2 O9 Na1 -105.07(13) . . . . ?
O14 Ru2 O9 Na1 76.28(12) . . . . ?
N8 Ru2 O9 Na1 73.2(9) . . . . ?
O12 Ru2 O9 Na1 -9.32(11) . . . . ?
N7 Ru2 O9 Na1 162.66(12) . . . . ?
O7 Na1 O9 C61 74.2(3) . . . . ?
O1 Na1 O9 C61 -108.1(3) . . . . ?
O8 Na1 O9 C61 -20.9(3) . . . . ?
O12 Na1 O9 C61 165.3(3) . . . . ?
O4 Na1 O9 C61 -146(3) . . . . ?
Ru2 Na1 O9 C61 156.9(4) . . . . ?
Ru1 Na1 O9 C61 -104.4(3) . . . . ?
O7 Na1 O9 Ru2 -82.71(13) . . . . ?
O1 Na1 O9 Ru2 95.01(13) . . . . ?
O8 Na1 O9 Ru2 -177.80(12) . . . . ?
O12 Na1 O9 Ru2 8.44(10) . . . . ?
O4 Na1 O9 Ru2 57(3) . . . . ?
Ru1 Na1 O9 Ru2 98.70(15) . . . . ?
N9 Ru2 O12 C80 -75.5(3) . . . . ?
O14 Ru2 O12 C80 105.6(3) . . . . ?
N8 Ru2 O12 C80 17.7(3) . . . . ?
O9 Ru2 O12 C80 -170.1(3) . . . . ?
N7 Ru2 O12 C80 101.0(9) . . . . ?
Na1 Ru2 O12 C80 -179.7(3) . . . . ?
N9 Ru2 O12 Na1 104.21(14) . . . . ?
O14 Ru2 O12 Na1 -74.62(13) . . . . ?
N8 Ru2 O12 Na1 -162.54(13) . . . . ?
O9 Ru2 O12 Na1 9.68(11) . . . . ?
N7 Ru2 O12 Na1 -79.3(9) . . . . ?
O7 Na1 O12 C80 -108.7(3) . . . . ?
O1 Na1 O12 C80 58.9(3) . . . . ?
O8 Na1 O12 C80 143.5(5) . . . . ?
O9 Na1 O12 C80 171.2(3) . . . . ?
O4 Na1 O12 C80 -7.3(3) . . . . ?
Ru2 Na1 O12 C80 179.7(4) . . . . ?
Ru1 Na1 O12 C80 28.9(3) . . . . ?
O7 Na1 O12 Ru2 71.60(13) . . . . ?
O1 Na1 O12 Ru2 -120.83(12) . . . . ?
O8 Na1 O12 Ru2 -36.2(6) . . . . ?
O9 Na1 O12 Ru2 -8.51(10) . . . . ?
O4 Na1 O12 Ru2 173.01(10) . . . . ?
Ru1 Na1 O12 Ru2 -150.82(8) . . . . ?
N9 Ru2 O14 C82 90(5) . . . . ?
N8 Ru2 O14 C82 -37.2(4) . . . . ?
O9 Ru2 O14 C82 143.2(4) . . . . ?
O12 Ru2 O14 C82 -133.8(4) . . . . ?
N7 Ru2 O14 C82 45.6(4) . . . . ?
Na1 Ru2 O14 C82 -174.1(4) . . . . ?
N3 Ru1 N1 C7 112.7(3) . . . . ?
O6 Ru1 N1 C7 -70.0(3) . . . . ?
N2 Ru1 N1 C7 -158.0(3) . . . . ?
O1 Ru1 N1 C7 15.9(3) . . . . ?
O4 Ru1 N1 C7 -67.4(9) . . . . ?
Na1 Ru1 N1 C7 3.7(3) . . . . ?
N3 Ru1 N1 C8 -81.9(3) . . . . ?
O6 Ru1 N1 C8 95.4(2) . . . . ?
N2 Ru1 N1 C8 7.3(2) . . . . ?
O1 Ru1 N1 C8 -178.7(2) . . . . ?
O4 Ru1 N1 C8 98.0(8) . . . . ?
Na1 Ru1 N1 C8 169.09(18) . . . . ?
N3 Ru1 N2 C14 -97.8(3) . . . . ?
O6 Ru1 N2 C14 83.2(3) . . . . ?
N1 Ru1 N2 C14 170.6(3) . . . . ?
O1 Ru1 N2 C14 87.1(11) . . . . ?
O4 Ru1 N2 C14 -0.9(3) . . . . ?
Na1 Ru1 N2 C14 11.9(4) . . . . ?
N3 Ru1 N2 C13 82.3(2) . . . . ?
O6 Ru1 N2 C13 -96.7(2) . . . . ?
N1 Ru1 N2 C13 -9.2(2) . . . . ?
O1 Ru1 N2 C13 -92.8(11) . . . . ?
O4 Ru1 N2 C13 179.3(2) . . . . ?
Na1 Ru1 N2 C13 -167.95(17) . . . . ?
O6 Ru1 N3 O5 -14(4) . . . . ?
N1 Ru1 N3 O5 49.5(17) . . . . ?
N2 Ru1 N3 O5 -33.5(17) . . . . ?
O1 Ru1 N3 O5 146.0(17) . . . . ?
O4 Ru1 N3 O5 -130.5(17) . . . . ?
Na1 Ru1 N3 O5 -175.8(17) . . . . ?
N9 Ru2 N7 C67 -91.8(3) . . . . ?
O14 Ru2 N7 C67 87.0(3) . . . . ?
N8 Ru2 N7 C67 175.8(3) . . . . ?
O9 Ru2 N7 C67 3.7(3) . . . . ?
O12 Ru2 N7 C67 91.6(9) . . . . ?
Na1 Ru2 N7 C67 21.0(4) . . . . ?
N9 Ru2 N7 C68 86.0(3) . . . . ?
O14 Ru2 N7 C68 -95.2(3) . . . . ?
N8 Ru2 N7 C68 -6.3(3) . . . . ?
O9 Ru2 N7 C68 -178.5(3) . . . . ?
O12 Ru2 N7 C68 -90.5(9) . . . . ?
Na1 Ru2 N7 C68 -161.2(2) . . . . ?
N9 Ru2 N8 C74 103.8(3) . . . . ?
O14 Ru2 N8 C74 -77.5(3) . . . . ?
O9 Ru2 N8 C74 -74.5(10) . . . . ?
O12 Ru2 N8 C74 7.1(4) . . . . ?
N7 Ru2 N8 C74 -164.9(4) . . . . ?
Na1 Ru2 N8 C74 -8.9(4) . . . . ?
N9 Ru2 N8 C73 -85.8(3) . . . . ?
O14 Ru2 N8 C73 92.9(3) . . . . ?
O9 Ru2 N8 C73 96.0(9) . . . . ?
O12 Ru2 N8 C73 177.5(3) . . . . ?
N7 Ru2 N8 C73 5.5(3) . . . . ?
Na1 Ru2 N8 C73 161.6(2) . . . . ?
O14 Ru2 N9 O13 -82(6) . . . . ?
N8 Ru2 N9 O13 45(3) . . . . ?
O9 Ru2 N9 O13 -135(3) . . . . ?
O12 Ru2 N9 O13 142(3) . . . . ?
N7 Ru2 N9 O13 -38(3) . . . . ?
Na1 Ru2 N9 O13 -178(3) . . . . ?
Ru1 O1 C1 C2 156.0(3) . . . . ?
Na1 O1 C1 C2 -26.1(5) . . . . ?
Ru1 O1 C1 C6 -26.0(5) . . . . ?
Na1 O1 C1 C6 151.9(3) . . . . ?
O1 C1 C2 C3 177.2(4) . . . . ?
C6 C1 C2 C3 -1.0(6) . . . . ?
C1 C2 C3 C4 -2.3(7) . . . . ?
C2 C3 C4 C5 2.3(7) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 -4.3(6) . . . . ?
C4 C5 C6 C7 171.9(4) . . . . ?
O1 C1 C6 C5 -173.8(3) . . . . ?
C2 C1 C6 C5 4.2(5) . . . . ?
O1 C1 C6 C7 10.6(6) . . . . ?
C2 C1 C6 C7 -171.3(4) . . . . ?
C8 N1 C7 O2 -11.1(6) . . . . ?
Ru1 N1 C7 O2 152.7(3) . . . . ?
C8 N1 C7 C6 164.5(3) . . . . ?
Ru1 N1 C7 C6 -31.7(4) . . . . ?
C5 C6 C7 O2 22.0(5) . . . . ?
C1 C6 C7 O2 -162.3(4) . . . . ?
C5 C6 C7 N1 -153.8(3) . . . . ?
C1 C6 C7 N1 21.9(6) . . . . ?
C7 N1 C8 C9 -24.5(6) . . . . ?
Ru1 N1 C8 C9 170.2(3) . . . . ?
C7 N1 C8 C13 161.2(3) . . . . ?
Ru1 N1 C8 C13 -4.0(4) . . . . ?
N1 C8 C9 C10 -173.4(3) . . . . ?
C13 C8 C9 C10 0.7(5) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C8 0.1(6) . . . . ?
C11 C12 C13 N2 177.9(4) . . . . ?
C9 C8 C13 C12 -0.5(5) . . . . ?
N1 C8 C13 C12 174.0(3) . . . . ?
C9 C8 C13 N2 -178.5(3) . . . . ?
N1 C8 C13 N2 -3.9(5) . . . . ?
C14 N2 C13 C12 12.2(6) . . . . ?
Ru1 N2 C13 C12 -168.0(3) . . . . ?
C14 N2 C13 C8 -170.1(3) . . . . ?
Ru1 N2 C13 C8 9.8(4) . . . . ?
C13 N2 C14 O3 0.4(6) . . . . ?
Ru1 N2 C14 O3 -179.4(3) . . . . ?
C13 N2 C14 C15 179.5(3) . . . . ?
Ru1 N2 C14 C15 -0.3(5) . . . . ?
O3 C14 C15 C16 -2.6(5) . . . . ?
N2 C14 C15 C16 178.2(3) . . . . ?
O3 C14 C15 C20 176.9(4) . . . . ?
N2 C14 C15 C20 -2.2(6) . . . . ?
C20 C15 C16 C17 -1.5(6) . . . . ?
C14 C15 C16 C17 178.1(4) . . . . ?
C15 C16 C17 C18 -2.8(7) . . . . ?
C16 C17 C18 C19 3.4(7) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
Ru1 O4 C20 C19 173.0(3) . . . . ?
Na1 O4 C20 C19 16.1(5) . . . . ?
Ru1 O4 C20 C15 -8.8(5) . . . . ?
Na1 O4 C20 C15 -165.8(3) . . . . ?
C18 C19 C20 O4 173.4(4) . . . . ?
C18 C19 C20 C15 -4.9(6) . . . . ?
C16 C15 C20 O4 -172.9(4) . . . . ?
C14 C15 C20 O4 7.6(7) . . . . ?
C16 C15 C20 C19 5.2(5) . . . . ?
C14 C15 C20 C19 -174.3(4) . . . . ?
Ru1 O6 C21 C22 -171.4(4) . . . . ?
Na1 O7 C47 C48 -138.5(4) . . . . ?
C49A O8 C49 C50 19.7(13) . . . . ?
Na1 O8 C49 C50 77.2(12) . . . . ?
C49 O8 C49A C50A 4.3(10) . . . . ?
Na1 O8 C49A C50A -145.9(8) . . . . ?
Ru2 O9 C61 C62 171.9(3) . . . . ?
Na1 O9 C61 C62 18.5(5) . . . . ?
Ru2 O9 C61 C66 -9.3(5) . . . . ?
Na1 O9 C61 C66 -162.7(3) . . . . ?
O9 C61 C62 C63 176.2(4) . . . . ?
C66 C61 C62 C63 -2.8(6) . . . . ?
C61 C62 C63 C64 -0.6(7) . . . . ?
C62 C63 C64 C65 2.1(8) . . . . ?
C63 C64 C65 C66 -0.2(8) . . . . ?
O9 C61 C66 C65 -174.4(4) . . . . ?
C62 C61 C66 C65 4.4(6) . . . . ?
O9 C61 C66 C67 8.4(7) . . . . ?
C62 C61 C66 C67 -172.8(4) . . . . ?
C64 C65 C66 C61 -3.2(7) . . . . ?
C64 C65 C66 C67 174.5(5) . . . . ?
C68 N7 C67 O10 -1.5(6) . . . . ?
Ru2 N7 C67 O10 176.1(3) . . . . ?
C68 N7 C67 C66 176.8(4) . . . . ?
Ru2 N7 C67 C66 -5.6(5) . . . . ?
C61 C66 C67 O10 178.6(4) . . . . ?
C65 C66 C67 O10 1.3(6) . . . . ?
C61 C66 C67 N7 0.2(7) . . . . ?
C65 C66 C67 N7 -177.1(4) . . . . ?
C67 N7 C68 C69 4.0(6) . . . . ?
Ru2 N7 C68 C69 -173.8(3) . . . . ?
C67 N7 C68 C73 -176.0(4) . . . . ?
Ru2 N7 C68 C73 6.2(4) . . . . ?
N7 C68 C69 C70 177.5(4) . . . . ?
C73 C68 C69 C70 -2.4(6) . . . . ?
C68 C69 C70 C71 -0.3(7) . . . . ?
C69 C70 C71 C72 2.0(8) . . . . ?
C70 C71 C72 C73 -0.8(8) . . . . ?
C71 C72 C73 N8 -176.3(4) . . . . ?
C71 C72 C73 C68 -1.9(7) . . . . ?
C74 N8 C73 C72 -18.7(7) . . . . ?
Ru2 N8 C73 C72 170.8(4) . . . . ?
C74 N8 C73 C68 166.7(4) . . . . ?
Ru2 N8 C73 C68 -3.7(5) . . . . ?
C69 C68 C73 C72 3.5(6) . . . . ?
N7 C68 C73 C72 -176.5(4) . . . . ?
C69 C68 C73 N8 178.3(4) . . . . ?
N7 C68 C73 N8 -1.7(5) . . . . ?
C73 N8 C74 O11 -11.5(7) . . . . ?
Ru2 N8 C74 O11 158.0(4) . . . . ?
C73 N8 C74 C75 165.3(4) . . . . ?
Ru2 N8 C74 C75 -25.2(5) . . . . ?
O11 C74 C75 C76 22.0(6) . . . . ?
N8 C74 C75 C76 -155.0(4) . . . . ?
O11 C74 C75 C80 -159.0(4) . . . . ?
N8 C74 C75 C80 24.0(7) . . . . ?
C80 C75 C76 C77 -1.3(6) . . . . ?
C74 C75 C76 C77 177.8(4) . . . . ?
C75 C76 C77 C78 0.2(7) . . . . ?
C76 C77 C78 C79 1.0(6) . . . . ?
C77 C78 C79 C80 -1.1(6) . . . . ?
Ru2 O12 C80 C79 157.1(3) . . . . ?
Na1 O12 C80 C79 -22.5(5) . . . . ?
Ru2 O12 C80 C75 -24.8(5) . . . . ?
Na1 O12 C80 C75 155.6(3) . . . . ?
C78 C79 C80 O12 178.2(4) . . . . ?
C78 C79 C80 C75 0.0(6) . . . . ?
C76 C75 C80 O12 -176.9(4) . . . . ?
C74 C75 C80 O12 4.2(7) . . . . ?
C76 C75 C80 C79 1.2(6) . . . . ?
C74 C75 C80 C79 -177.8(4) . . . . ?
Ru2 O14 C82 C81 -166.9(3) . . . . ?
C45 N6 C39 C40 174.5(5) . . . . ?
C43 N6 C39 C40 -63.2(6) . . . . ?
C41 N6 C39 C40 55.2(7) . . . . ?
C45 N6 C41 C42 -66.7(7) . . . . ?
C43 N6 C41 C42 172.0(6) . . . . ?
C39 N6 C41 C42 52.8(7) . . . . ?
C45 N6 C43 C44 -46.6(7) . . . . ?
C39 N6 C43 C44 -167.5(6) . . . . ?
C41 N6 C43 C44 72.9(7) . . . . ?
C43 N6 C45 C46 -57.7(7) . . . . ?
C39 N6 C45 C46 63.3(7) . . . . ?
C41 N6 C45 C46 -176.7(5) . . . . ?
C35 N5 C31 C32 54.5(7) . . . . ?
C37 N5 C31 C32 175.9(6) . . . . ?
C33 N5 C31 C32 -61.4(7) . . . . ?
C35 N5 C33 C34 -175.4(6) . . . . ?
C37 N5 C33 C34 63.4(7) . . . . ?
C31 N5 C33 C34 -56.1(7) . . . . ?
C37 N5 C35 C36 -56.2(8) . . . . ?
C31 N5 C35 C36 61.7(8) . . . . ?
C33 N5 C35 C36 -177.2(6) . . . . ?
C35 N5 C37 C38 -55.5(9) . . . . ?
C31 N5 C37 C38 -175.7(7) . . . . ?
C33 N5 C37 C38 61.1(9) . . . . ?
C29 N4 C23 C24 -61.6(5) . . . . ?
C25 N4 C23 C24 57.1(5) . . . . ?
C27 N4 C23 C24 177.4(4) . . . . ?
C23 N4 C25 C26 57.8(5) . . . . ?
C29 N4 C25 C26 -179.6(4) . . . . ?
C27 N4 C25 C26 -59.2(5) . . . . ?
C23 N4 C27 C28 -177.9(4) . . . . ?
C29 N4 C27 C28 60.1(5) . . . . ?
C25 N4 C27 C28 -57.2(5) . . . . ?
C23 N4 C29 C30 -60.7(5) . . . . ?
C25 N4 C29 C30 177.4(4) . . . . ?
C27 N4 C29 C30 57.1(5) . . . . ?
