#------------------------------------------------------------------------------
#$Date: 2021-11-06 00:51:34 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061048.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_7061048
loop_
_publ_author_name
'Sato, Hiroki'
'Tsukamoto, Tadashi'
'Sogawa, Hiromitsu'
'Kuwata, Shigeki'
'Takata, Toshikazu'
_publ_section_title
;
 Ruthenium macrocycles bearing pyridine bis(carboxamide): synthesis,
 structure, and catalytic activity for hydrosilylation
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18282
_journal_page_last               18289
_journal_paper_doi               10.1039/D0NJ06133F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C44 H65 N3 O15 P2 Ru, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C46 H71 Cl4 N3 O16 P2 Ru'
_chemical_formula_weight         1226.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-02-01 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.334(3)
_cell_angle_beta                 99.324(4)
_cell_angle_gamma                98.5572(16)
_cell_formula_units_Z            4
_cell_length_a                   12.256(3)
_cell_length_b                   20.547(4)
_cell_length_c                   23.363(5)
_cell_measurement_reflns_used    16193
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      1.23
_cell_volume                     5635(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70352
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         3.004
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2552.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.69
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1323
_refine_ls_number_reflns         25619
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0990P)²+9.4397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18990
_reflns_number_total             25619
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0nj06133f2.cif
_cod_data_source_block           RuMC33COPOEt32
_cod_database_code               7061048
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.02172(3) 0.26516(2) 0.37809(2) 0.01464(10) Uani 1 1 d . . . . .
Ru2 Ru 0.57651(3) 0.29318(2) 0.88080(2) 0.01333(9) Uani 1 1 d . . . . .
Cl1 Cl 0.37820(16) 0.41627(11) 0.66182(8) 0.0644(5) Uani 1 1 d . . . . .
Cl2 Cl 0.4151(2) 0.54606(12) 0.74055(11) 0.0848(7) Uani 1 1 d . . . . .
Cl3 Cl 0.07977(18) 0.10618(14) 0.80740(10) 0.0858(7) Uani 1 1 d . . . . .
Cl4 Cl -0.00090(18) 0.10250(13) 0.68439(9) 0.0742(6) Uani 1 1 d . . . . .
Cl5 Cl -0.37281(16) 0.16871(10) 0.24462(12) 0.0795(7) Uani 1 1 d . . . . .
Cl6 Cl -0.56543(14) 0.06503(8) 0.24091(7) 0.0502(4) Uani 1 1 d . . . . .
Cl7 Cl 0.97627(17) 0.43708(10) 0.71620(7) 0.0618(5) Uani 1 1 d . . . . .
Cl8 Cl 1.12356(14) 0.50437(9) 0.82671(8) 0.0569(5) Uani 1 1 d . . . . .
P1 P 0.18325(9) 0.21632(6) 0.37482(5) 0.0188(2) Uani 1 1 d . . . . .
P2 P -0.13774(9) 0.31261(6) 0.37632(5) 0.0193(2) Uani 1 1 d . . . . .
P3 P 0.72877(9) 0.23611(5) 0.87918(5) 0.0157(2) Uani 1 1 d . . . . .
P4 P 0.42307(9) 0.34708(5) 0.87928(5) 0.0166(2) Uani 1 1 d . . . . .
O1 O 0.1162(3) 0.36482(15) 0.24518(14) 0.0226(7) Uani 1 1 d . . . . .
O2 O -0.1618(3) 0.07062(16) 0.31710(15) 0.0320(8) Uani 1 1 d . . . . .
O3 O 0.5772(3) 0.40484(15) 0.49771(13) 0.0214(7) Uani 1 1 d . . . . .
O4 O 0.7311(3) 0.34895(16) 0.57783(16) 0.0288(8) Uani 1 1 d . . . . .
O5 O 0.7810(3) 0.21875(16) 0.56695(15) 0.0292(8) Uani 1 1 d . . . . .
O6 O 0.7071(3) 0.04993(16) 0.58821(14) 0.0239(7) Uani 1 1 d . . . . .
O7 O 0.4649(3) 0.02459(16) 0.59083(14) 0.0223(7) Uani 1 1 d . . . . .
O8 O 0.2350(2) 0.02779(15) 0.54981(14) 0.0211(7) Uani 1 1 d . . . . .
O9 O 0.2418(3) 0.23580(18) 0.32213(16) 0.0292(8) Uani 1 1 d . . . . .
O10 O 0.1482(3) 0.13759(17) 0.35979(18) 0.0357(9) Uani 1 1 d . . . . .
O11 O 0.2918(3) 0.2311(2) 0.42586(18) 0.0427(10) Uani 1 1 d . . . . .
O12 O -0.1082(3) 0.38942(16) 0.40768(15) 0.0259(7) Uani 1 1 d . . . . .
O13 O -0.2216(3) 0.2753(2) 0.41072(18) 0.0366(9) Uani 1 1 d . . . . .
O14 O -0.2187(3) 0.31023(19) 0.31557(16) 0.0345(8) Uani 1 1 d . . . . .
O15 O 0.0782(3) 0.32149(17) 0.50969(14) 0.0270(7) Uani 1 1 d . . . . .
O16 O 0.7542(3) 0.45111(16) 0.82125(14) 0.0237(7) Uani 1 1 d . . . . .
O17 O 0.3916(3) 0.13589(16) 0.74662(14) 0.0242(7) Uani 1 1 d . . . . .
O18 O 1.1535(3) 0.38950(16) 1.04978(14) 0.0232(7) Uani 1 1 d . . . . .
O19 O 1.3113(3) 0.31593(17) 1.10294(15) 0.0286(8) Uani 1 1 d . . . . .
O20 O 1.3745(3) 0.18466(18) 1.11894(17) 0.0351(9) Uani 1 1 d . . . . .
O21 O 1.1070(4) 0.0735(2) 1.0846(3) 0.0735(18) Uani 1 1 d . . . . .
O22 O 0.8859(3) 0.01461(18) 1.0934(2) 0.0414(10) Uani 1 1 d . . . . .
O23 O 0.6905(3) 0.02277(15) 1.00355(13) 0.0211(7) Uani 1 1 d . . . . .
O24 O 0.8483(3) 0.27075(17) 0.87064(15) 0.0277(8) Uani 1 1 d . . . . .
O25 O 0.6913(3) 0.17409(15) 0.82561(15) 0.0240(7) Uani 1 1 d . . . . .
O26 O 0.7650(3) 0.21080(17) 0.93920(15) 0.0281(7) Uani 1 1 d . . . . .
O27 O 0.4536(3) 0.41776(15) 0.92323(16) 0.0258(7) Uani 1 1 d . . . . .
O28 O 0.3073(3) 0.31145(16) 0.89309(13) 0.0210(7) Uani 1 1 d . . . . .
O29 O 0.3790(3) 0.36223(18) 0.81596(15) 0.0283(8) Uani 1 1 d . . . . .
O30 O 0.5970(3) 0.29703(16) 1.01220(14) 0.0227(7) Uani 1 1 d . . . . .
O31 O -0.3144(3) -0.0070(2) 0.22591(18) 0.0450(10) Uani 1 1 d D . . . .
H139 H -0.2814(6) 0.0237(5) 0.2482(4) 0.068 Uiso 1 1 d DR U . . .
H140 H -0.3209(4) -0.0481(6) 0.2368(2) 0.068 Uiso 1 1 d DR U . . .
O32 O 0.7218(3) 0.51774(18) 0.72949(16) 0.0321(8) Uani 1 1 d D . . . .
H141 H 0.716(5) 0.495(2) 0.755(2) 0.048 Uiso 1 1 d D U . . .
H142 H 0.768(4) 0.5530(18) 0.741(2) 0.048 Uiso 1 1 d D U . . .
N1 N -0.0201(3) 0.22283(17) 0.29037(15) 0.0153(7) Uani 1 1 d . . . . .
N2 N 0.0905(3) 0.34218(17) 0.33734(15) 0.0153(7) Uani 1 1 d . . . . .
N3 N -0.0743(3) 0.17160(17) 0.37863(15) 0.0160(7) Uani 1 1 d . . . . .
N4 N 0.5728(3) 0.29312(17) 0.79284(15) 0.0150(7) Uani 1 1 d . . . . .
N5 N 0.6790(3) 0.38549(17) 0.88146(16) 0.0160(7) Uani 1 1 d . . . . .
N6 N 0.4629(3) 0.20342(17) 0.83855(15) 0.0155(7) Uani 1 1 d . . . . .
C1 C 0.0823(4) 0.3275(2) 0.2791(2) 0.0192(9) Uani 1 1 d . . . . .
C2 C 0.0202(4) 0.2572(2) 0.25167(19) 0.0175(9) Uani 1 1 d . . . . .
C3 C 0.0040(4) 0.2264(2) 0.1931(2) 0.0229(9) Uani 1 1 d . . . . .
H1 H 0.0323 0.2496 0.1651 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0542(4) 0.1610(2) 0.17585(19) 0.0227(9) Uani 1 1 d . . . . .
H2 H -0.0658 0.1392 0.1357 0.027 Uiso 1 1 calc R U . . .
C5 C -0.0956(4) 0.1272(2) 0.2168(2) 0.0238(10) Uani 1 1 d . . . . .
H3 H -0.1363 0.0826 0.2051 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0764(4) 0.1598(2) 0.2750(2) 0.0199(9) Uani 1 1 d . . . . .
C7 C -0.1094(4) 0.1298(2) 0.3264(2) 0.0218(9) Uani 1 1 d . . . . .
C8 C 0.1451(4) 0.4099(2) 0.36819(19) 0.0181(9) Uani 1 1 d . . . . .
H4 H 0.0973 0.4281 0.3949 0.022 Uiso 1 1 calc R U . . .
H5 H 0.1526 0.4393 0.3389 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2593(4) 0.4105(2) 0.40351(19) 0.0189(9) Uani 1 1 d . . . . .
C10 C 0.3498(4) 0.3997(2) 0.37547(19) 0.0197(9) Uani 1 1 d . . . . .
H6 H 0.3390 0.3926 0.3336 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4548(4) 0.3991(2) 0.4081(2) 0.0208(9) Uani 1 1 d . . . . .
H7 H 0.5154 0.3921 0.3885 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4716(4) 0.4086(2) 0.4694(2) 0.0197(9) Uani 1 1 d . . . . .
C13 C 0.3843(4) 0.4208(2) 0.49814(19) 0.0208(9) Uani 1 1 d . . . . .
H8 H 0.3955 0.4283 0.5401 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2789(4) 0.4218(2) 0.46455(19) 0.0188(9) Uani 1 1 d . . . . .
H9 H 0.2192 0.4304 0.4844 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6011(4) 0.4220(2) 0.56097(18) 0.0183(9) Uani 1 1 d . . . . .
H10 H 0.5512 0.3906 0.5776 0.022 Uiso 1 1 calc R U . . .
H11 H 0.5883 0.4680 0.5742 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7209(4) 0.4174(2) 0.5815(2) 0.0224(9) Uani 1 1 d . . . . .
H12 H 0.7684 0.4384 0.5566 0.027 Uiso 1 1 calc R U . . .
H13 H 0.7469 0.4418 0.6228 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8399(4) 0.3367(2) 0.5726(2) 0.0290(11) Uani 1 1 d . . . . .
H14 H 0.8971 0.3763 0.5934 0.035 Uiso 1 1 calc R U . . .
H15 H 0.8464 0.3279 0.5305 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8584(4) 0.2762(2) 0.5999(2) 0.0277(11) Uani 1 1 d . . . . .
H16 H 0.9363 0.2687 0.5999 0.033 Uiso 1 1 calc R U . . .
H17 H 0.8474 0.2843 0.6414 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7871(4) 0.1623(2) 0.5935(2) 0.0278(10) Uani 1 1 d . . . . .
H18 H 0.7766 0.1729 0.6349 0.033 Uiso 1 1 calc R U . . .
H19 H 0.8620 0.1495 0.5937 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6968(5) 0.1050(2) 0.5591(2) 0.0318(11) Uani 1 1 d . . . . .
H20 H 0.6215 0.1171 0.5588 0.038 Uiso 1 1 calc R U . . .
H21 H 0.7074 0.0935 0.5178 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6294(4) -0.0098(2) 0.5609(2) 0.0238(10) Uani 1 1 d . . . . .
H22 H 0.6699 -0.0481 0.5575 0.029 Uiso 1 1 calc R U . . .
H23 H 0.5956 -0.0057 0.5204 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5373(4) -0.0235(2) 0.5954(2) 0.0236(10) Uani 1 1 d . . . . .
H24 H 0.4934 -0.0692 0.5796 0.028 Uiso 1 1 calc R U . . .
H25 H 0.5707 -0.0210 0.6374 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3794(4) 0.0144(2) 0.6249(2) 0.0228(10) Uani 1 1 d . . . . .
H26 H 0.4124 0.0279 0.6675 0.027 Uiso 1 1 calc R U . . .
H27 H 0.3446 -0.0336 0.6168 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2921(4) 0.0557(2) 0.6085(2) 0.0234(10) Uani 1 1 d . . . . .
H28 H 0.2384 0.0550 0.6359 0.028 Uiso 1 1 calc R U . . .
H29 H 0.3283 0.1027 0.6111 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1549(4) 0.0602(2) 0.5243(2) 0.0186(9) Uani 1 1 d . . . . .
C26 C 0.1019(4) 0.0312(2) 0.46636(19) 0.0172(8) Uani 1 1 d . . . . .
H30 H 0.1230 -0.0080 0.4470 0.021 Uiso 1 1 calc R U . . .
C27 C 0.0196(4) 0.0590(2) 0.43702(19) 0.0183(9) Uani 1 1 d . . . . .
H31 H -0.0163 0.0381 0.3978 0.022 Uiso 1 1 calc R U . . .
C28 C -0.0126(3) 0.1173(2) 0.46368(19) 0.0174(9) Uani 1 1 d . . . . .
C29 C 0.0402(4) 0.1457(2) 0.5215(2) 0.0210(9) Uani 1 1 d . . . . .
H32 H 0.0193 0.1851 0.5406 0.025 Uiso 1 1 calc R U . . .
C30 C 0.1237(4) 0.1175(2) 0.5524(2) 0.0239(10) Uani 1 1 d . . . . .
H33 H 0.1583 0.1375 0.5921 0.029 Uiso 1 1 calc R U . . .
C31 C -0.1045(4) 0.1464(2) 0.43092(19) 0.0186(9) Uani 1 1 d . . . . .
H34 H -0.1731 0.1115 0.4180 0.022 Uiso 1 1 calc R U . . .
H35 H -0.1223 0.1837 0.4583 0.022 Uiso 1 1 calc R U . . .
C32 C 0.3581(4) 0.2354(3) 0.3175(2) 0.0311(11) Uani 1 1 d . . . . .
H36 H 0.3749 0.1896 0.3167 0.037 Uiso 1 1 calc R U . . .
H37 H 0.4085 0.2659 0.3519 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3756(5) 0.2582(3) 0.2616(3) 0.0433(14) Uani 1 1 d . . . . .
H38 H 0.4539 0.2585 0.2573 0.065 Uiso 1 1 calc R U . . .
H39 H 0.3255 0.2276 0.2279 0.065 Uiso 1 1 calc R U . . .
H40 H 0.3590 0.3036 0.2629 0.065 Uiso 1 1 calc R U . . .
C34 C 0.2043(5) 0.0859(3) 0.3338(3) 0.0467(15) Uani 1 1 d . . . . .
H41 H 0.2859 0.1036 0.3402 0.056 Uiso 1 1 calc R U . . .
H42 H 0.1940 0.0471 0.3539 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1605(7) 0.0636(4) 0.2709(4) 0.069(2) Uani 1 1 d . . . . .
H43 H 0.2002 0.0288 0.2550 0.103 Uiso 1 1 calc R U . . .
H44 H 0.0801 0.0452 0.2645 0.103 Uiso 1 1 calc R U . . .
H45 H 0.1718 0.1017 0.2508 0.103 Uiso 1 1 calc R U . . .
C36 C 0.2880(6) 0.2199(5) 0.4823(3) 0.074(3) Uani 1 1 d . . . . .
H46 H 0.2468 0.1739 0.4792 0.089 Uiso 1 1 calc R U . . .
H47 H 0.2440 0.2512 0.5008 0.089 Uiso 1 1 calc R U . . .
C37 C 0.3945(6) 0.2274(4) 0.5211(3) 0.064(2) Uani 1 1 d . . . . .
H48 H 0.3823 0.2184 0.5597 0.096 Uiso 1 1 calc R U . . .
H49 H 0.4384 0.1956 0.5042 0.096 Uiso 1 1 calc R U . . .
H50 H 0.4356 0.2732 0.5258 0.096 Uiso 1 1 calc R U . . .
C38 C -0.1886(4) 0.4336(2) 0.4127(2) 0.0295(11) Uani 1 1 d . . . . .
H51 H -0.2186 0.4316 0.4494 0.035 Uiso 1 1 calc R U . . .
H52 H -0.2521 0.4198 0.3787 0.035 Uiso 1 1 calc R U . . .
C39 C -0.1298(5) 0.5036(3) 0.4140(3) 0.0420(14) Uani 1 1 d . . . . .
H53 H -0.1831 0.5345 0.4174 0.063 Uiso 1 1 calc R U . . .
H54 H -0.0674 0.5169 0.4480 0.063 Uiso 1 1 calc R U . . .
H55 H -0.1008 0.5050 0.3775 0.063 Uiso 1 1 calc R U . . .
C40 C -0.3391(5) 0.2741(3) 0.4090(3) 0.0424(14) Uani 1 1 d . . . . .
H56 H -0.3751 0.2817 0.3701 0.051 Uiso 1 1 calc R U . . .
H57 H -0.3503 0.3101 0.4400 0.051 Uiso 1 1 calc R U . . .
C41 C -0.3904(5) 0.2081(3) 0.4188(3) 0.0522(18) Uani 1 1 d . . . . .
H58 H -0.4710 0.2067 0.4177 0.078 Uiso 1 1 calc R U . . .
H59 H -0.3795 0.1728 0.3878 0.078 Uiso 1 1 calc R U . . .
H60 H -0.3547 0.2011 0.4575 0.078 Uiso 1 1 calc R U . . .
C42 C -0.1890(5) 0.3521(3) 0.2754(3) 0.0444(14) Uani 1 1 d . . . . .
H61 H -0.1067 0.3586 0.2774 0.053 Uiso 1 1 calc R U . . .
H62 H -0.2090 0.3966 0.2873 0.053 Uiso 1 1 calc R U . . .
C43 C -0.2474(7) 0.3229(4) 0.2132(3) 0.067(2) Uani 1 1 d . . . . .
H63 H -0.2248 0.3530 0.1871 0.101 Uiso 1 1 calc R U . . .
H64 H -0.2266 0.2792 0.2010 0.101 Uiso 1 1 calc R U . . .
H65 H -0.3289 0.3172 0.2109 0.101 Uiso 1 1 calc R U . . .
C44 C 0.0588(4) 0.3004(2) 0.4591(2) 0.0210(9) Uani 1 1 d . . . . .
C45 C 0.6942(4) 0.3997(2) 0.8297(2) 0.0187(9) Uani 1 1 d . . . . .
C46 C 0.6347(3) 0.3449(2) 0.77801(19) 0.0181(9) Uani 1 1 d . . . . .
C47 C 0.6433(4) 0.3431(2) 0.7194(2) 0.0214(9) Uani 1 1 d . . . . .
H66 H 0.6863 0.3795 0.7079 0.026 Uiso 1 1 calc R U . . .
C48 C 0.5872(4) 0.2864(2) 0.67744(19) 0.0222(9) Uani 1 1 d . . . . .
H67 H 0.5931 0.2838 0.6371 0.027 Uiso 1 1 calc R U . . .
C49 C 0.5228(4) 0.2337(2) 0.6945(2) 0.0212(9) Uani 1 1 d . . . . .
H68 H 0.4841 0.1953 0.6663 0.025 Uiso 1 1 calc R U . . .
C50 C 0.5166(3) 0.2389(2) 0.75357(19) 0.0170(8) Uani 1 1 d . . . . .
C51 C 0.4508(3) 0.1870(2) 0.78066(19) 0.0169(8) Uani 1 1 d . . . . .
C52 C 0.7336(4) 0.4360(2) 0.93469(19) 0.0187(9) Uani 1 1 d . . . . .
H69 H 0.6814 0.4386 0.9629 0.022 Uiso 1 1 calc R U . . .
H70 H 0.7487 0.4804 0.9234 0.022 Uiso 1 1 calc R U . . .
C53 C 0.8427(3) 0.4203(2) 0.96500(19) 0.0173(9) Uani 1 1 d . . . . .
C54 C 0.9395(4) 0.4283(2) 0.9404(2) 0.0206(9) Uani 1 1 d . . . . .
H71 H 0.9356 0.4420 0.9034 0.025 Uiso 1 1 calc R U . . .
C55 C 1.0409(4) 0.4165(2) 0.9689(2) 0.0225(9) Uani 1 1 d . . . . .
H72 H 1.1053 0.4215 0.9510 0.027 Uiso 1 1 calc R U . . .
C56 C 1.0482(4) 0.3973(2) 1.0238(2) 0.0216(9) Uani 1 1 d . . . . .
C57 C 0.9535(4) 0.3885(2) 1.0485(2) 0.0215(9) Uani 1 1 d . . . . .
H73 H 0.9576 0.3746 1.0855 0.026 Uiso 1 1 calc R U . . .
C58 C 0.8522(4) 0.3998(2) 1.0192(2) 0.0219(9) Uani 1 1 d . . . . .
H74 H 0.7876 0.3933 1.0367 0.026 Uiso 1 1 calc R U . . .
C59 C 1.1663(4) 0.3799(2) 1.1101(2) 0.0241(10) Uani 1 1 d . . . . .
H75 H 1.1182 0.3375 1.1122 0.029 Uiso 1 1 calc R U . . .
H76 H 1.1430 0.4173 1.1349 0.029 Uiso 1 1 calc R U . . .
C60 C 1.2872(4) 0.3776(2) 1.1324(2) 0.0237(10) Uani 1 1 d . . . . .
H77 H 1.3365 0.4162 1.1240 0.028 Uiso 1 1 calc R U . . .
H78 H 1.3008 0.3796 1.1757 0.028 Uiso 1 1 calc R U . . .
C61 C 1.4212(4) 0.3059(2) 1.1239(2) 0.0268(10) Uani 1 1 d . . . . .
H79 H 1.4351 0.3119 1.1675 0.032 Uiso 1 1 calc R U . . .
H80 H 1.4768 0.3394 1.1128 0.032 Uiso 1 1 calc R U . . .
C62 C 1.4342(5) 0.2366(3) 1.0976(2) 0.0314(11) Uani 1 1 d . . . . .
H81 H 1.4089 0.2293 1.0542 0.038 Uiso 1 1 calc R U . . .
H82 H 1.5150 0.2338 1.1053 0.038 Uiso 1 1 calc R U . . .
C63 C 1.2600(5) 0.1618(4) 1.0916(3) 0.0531(18) Uani 1 1 d . . . . .
H83 H 1.2153 0.1962 1.1037 0.064 Uiso 1 1 calc R U . . .
H84 H 1.2530 0.1551 1.0481 0.064 Uiso 1 1 calc R U . . .
C64 C 1.2170(5) 0.1011(4) 1.1074(6) 0.100(4) Uani 1 1 d . . . . .
H85 H 1.2635 0.0677 1.0954 0.120 Uiso 1 1 calc R U . . .
H86 H 1.2272 0.1086 1.1511 0.120 Uiso 1 1 calc R U . . .
C65 C 1.0753(10) 0.0168(7) 1.1239(11) 0.070(7) Uani 0.507(16) 1 d . . P A 1
H87 H 1.1331 -0.0120 1.1272 0.084 Uiso 0.507(16) 1 calc R U P A 1
H88 H 1.0692 0.0382 1.1641 0.084 Uiso 0.507(16) 1 calc R U P A 1
C66 C 0.9653(10) -0.0231(7) 1.0914(8) 0.048(4) Uani 0.507(16) 1 d . . P A 1
H89 H 0.9702 -0.0392 1.0498 0.058 Uiso 0.507(16) 1 calc R U P A 1
H90 H 0.9458 -0.0627 1.1094 0.058 Uiso 0.507(16) 1 calc R U P A 1
C93 C 1.0627(9) 0.0091(5) 1.0690(7) 0.040(4) Uani 0.493(16) 1 d . . P A 2
H143 H 1.0873 -0.0130 1.1022 0.048 Uiso 0.493(16) 1 calc R U P A 2
H144 H 1.0950 -0.0100 1.0352 0.048 Uiso 0.493(16) 1 calc R U P A 2
C94 C 0.9334(11) -0.0099(6) 1.0513(7) 0.042(4) Uani 0.493(16) 1 d . . P A 2
H145 H 0.9076 0.0075 1.0153 0.051 Uiso 0.493(16) 1 calc R U P A 2
H146 H 0.9110 -0.0593 1.0422 0.051 Uiso 0.493(16) 1 calc R U P A 2
C67 C 0.7725(4) -0.0163(2) 1.0881(2) 0.0297(11) Uani 1 1 d . . . . .
H91 H 0.7590 -0.0245 1.1272 0.036 Uiso 1 1 calc R U . . .
H92 H 0.7577 -0.0601 1.0608 0.036 Uiso 1 1 calc R U . . .
C68 C 0.6942(4) 0.0268(2) 1.0656(2) 0.0225(9) Uani 1 1 d . . . . .
H93 H 0.6181 0.0115 1.0729 0.027 Uiso 1 1 calc R U . . .
H94 H 0.7203 0.0738 1.0866 0.027 Uiso 1 1 calc R U . . .
C69 C 0.6178(4) 0.0562(2) 0.9741(2) 0.0189(9) Uani 1 1 d . . . . .
C70 C 0.6083(4) 0.0449(2) 0.9130(2) 0.0209(9) Uani 1 1 d . . . . .
H95 H 0.6497 0.0148 0.8945 0.025 Uiso 1 1 calc R U . . .
C71 C 0.5382(4) 0.0775(2) 0.87869(19) 0.0181(9) Uani 1 1 d . . . . .
H96 H 0.5329 0.0699 0.8370 0.022 Uiso 1 1 calc R U . . .
C72 C 0.4758(4) 0.1212(2) 0.90546(19) 0.0182(9) Uani 1 1 d . . . . .
C73 C 0.4851(4) 0.1307(2) 0.96591(19) 0.0195(9) Uani 1 1 d . . . . .
H97 H 0.4426 0.1600 0.9843 0.023 Uiso 1 1 calc R U . . .
C74 C 0.5549(4) 0.0986(2) 1.00124(19) 0.0199(9) Uani 1 1 d . . . . .
H98 H 0.5591 0.1057 1.0428 0.024 Uiso 1 1 calc R U . . .
C75 C 0.4000(4) 0.1574(2) 0.8689(2) 0.0203(9) Uani 1 1 d . . . . .
H99 H 0.3439 0.1239 0.8391 0.024 Uiso 1 1 calc R U . . .
H100 H 0.3589 0.1831 0.8950 0.024 Uiso 1 1 calc R U . . .
C76 C 0.8676(4) 0.2926(3) 0.8178(2) 0.0332(12) Uani 1 1 d . . . . .
H101 H 0.8570 0.3397 0.8202 0.040 Uiso 1 1 calc R U . . .
H102 H 0.8127 0.2647 0.7837 0.040 Uiso 1 1 calc R U . . .
C77 C 0.9852(5) 0.2871(3) 0.8091(3) 0.0453(15) Uani 1 1 d . . . . .
H103 H 0.9976 0.3022 0.7726 0.068 Uiso 1 1 calc R U . . .
H104 H 1.0394 0.3151 0.8427 0.068 Uiso 1 1 calc R U . . .
H105 H 0.9951 0.2403 0.8063 0.068 Uiso 1 1 calc R U . . .
C78 C 0.7590(4) 0.1267(2) 0.8017(2) 0.0294(11) Uani 1 1 d . . . . .
H106 H 0.7553 0.0877 0.8217 0.035 Uiso 1 1 calc R U . . .
H107 H 0.8385 0.1487 0.8075 0.035 Uiso 1 1 calc R U . . .
C79 C 0.7099(6) 0.1048(3) 0.7373(3) 0.0473(16) Uani 1 1 d . . . . .
H108 H 0.7523 0.0729 0.7192 0.071 Uiso 1 1 calc R U . . .
H109 H 0.6312 0.0832 0.7323 0.071 Uiso 1 1 calc R U . . .
H110 H 0.7139 0.1439 0.7182 0.071 Uiso 1 1 calc R U . . .
C80 C 0.8608(5) 0.1791(3) 0.9531(3) 0.0388(13) Uani 1 1 d . . . . .
H111 H 0.9248 0.2008 0.9378 0.047 Uiso 1 1 calc R U . . .
H112 H 0.8423 0.1312 0.9338 0.047 Uiso 1 1 calc R U . . .
C81 C 0.8927(5) 0.1848(3) 1.0177(3) 0.0419(14) Uani 1 1 d . . . . .
H113 H 0.9579 0.1632 1.0265 0.063 Uiso 1 1 calc R U . . .
H114 H 0.9119 0.2323 1.0366 0.063 Uiso 1 1 calc R U . . .
H115 H 0.8296 0.1628 1.0326 0.063 Uiso 1 1 calc R U . . .
C82 C 0.3746(4) 0.4640(2) 0.9263(3) 0.0325(12) Uani 1 1 d . . . . .
H116 H 0.3550 0.4706 0.9660 0.039 Uiso 1 1 calc R U . . .
H117 H 0.3047 0.4449 0.8969 0.039 Uiso 1 1 calc R U . . .
C83 C 0.4248(5) 0.5297(3) 0.9141(3) 0.0366(13) Uani 1 1 d . . . . .
H118 H 0.3709 0.5603 0.9163 0.055 Uiso 1 1 calc R U . . .
H119 H 0.4934 0.5488 0.9436 0.055 Uiso 1 1 calc R U . . .
H120 H 0.4433 0.5232 0.8746 0.055 Uiso 1 1 calc R U . . .
C84 C 0.2988(4) 0.3037(2) 0.9529(2) 0.0240(10) Uani 1 1 d . . . . .
H121 H 0.3025 0.3480 0.9779 0.029 Uiso 1 1 calc R U . . .
H122 H 0.3620 0.2834 0.9699 0.029 Uiso 1 1 calc R U . . .
C85 C 0.1882(4) 0.2589(2) 0.9511(2) 0.0264(10) Uani 1 1 d . . . . .
H123 H 0.1813 0.2531 0.9913 0.040 Uiso 1 1 calc R U . . .
H124 H 0.1261 0.2794 0.9345 0.040 Uiso 1 1 calc R U . . .
H125 H 0.1854 0.2150 0.9265 0.040 Uiso 1 1 calc R U . . .
C86 C 0.2645(4) 0.3517(3) 0.7835(2) 0.0331(12) Uani 1 1 d . . . . .
H126 H 0.2555 0.3886 0.7615 0.040 Uiso 1 1 calc R U . . .
H127 H 0.2119 0.3522 0.8114 0.040 Uiso 1 1 calc R U . . .
C87 C 0.2371(5) 0.2866(4) 0.7413(3) 0.0563(18) Uani 1 1 d . . . . .
H128 H 0.1596 0.2803 0.7197 0.084 Uiso 1 1 calc R U . . .
H129 H 0.2886 0.2865 0.7133 0.084 Uiso 1 1 calc R U . . .
H130 H 0.2451 0.2501 0.7631 0.084 Uiso 1 1 calc R U . . .
C88 C 0.5880(4) 0.2940(2) 0.9621(2) 0.0191(9) Uani 1 1 d . . . . .
C89 C 0.4663(5) 0.4721(3) 0.7226(3) 0.0504(16) Uani 1 1 d . . . . .
H131 H 0.4736 0.4499 0.7573 0.060 Uiso 1 1 calc R U . . .
H132 H 0.5421 0.4831 0.7133 0.060 Uiso 1 1 calc R U . . .
C90 C 0.1060(6) 0.0855(4) 0.7360(3) 0.0570(18) Uani 1 1 d . . . . .
H133 H 0.1105 0.0373 0.7271 0.068 Uiso 1 1 calc R U . . .
H134 H 0.1790 0.1117 0.7333 0.068 Uiso 1 1 calc R U . . .
C91 C -0.4655(6) 0.0982(3) 0.2014(3) 0.0524(17) Uani 1 1 d . . . . .
H135 H -0.4222 0.0634 0.1886 0.063 Uiso 1 1 calc R U . . .
H136 H -0.5052 0.1108 0.1656 0.063 Uiso 1 1 calc R U . . .
C92 C 0.9902(4) 0.4961(3) 0.7812(2) 0.0330(12) Uani 1 1 d . . . . .
H137 H 0.9308 0.4820 0.8031 0.040 Uiso 1 1 calc R U . . .
H138 H 0.9801 0.5400 0.7711 0.040 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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
C44 Ru1 N1 177.65(16) . . ?
C44 Ru1 N3 100.23(16) . . ?
N1 Ru1 N3 77.58(13) . . ?
C44 Ru1 N2 105.16(16) . . ?
N1 Ru1 N2 77.08(13) . . ?
N3 Ru1 N2 154.43(13) . . ?
C44 Ru1 P2 87.47(14) . . ?
N1 Ru1 P2 93.34(11) . . ?
N3 Ru1 P2 89.78(10) . . ?
N2 Ru1 P2 88.38(10) . . ?
C44 Ru1 P1 95.22(14) . . ?
N1 Ru1 P1 84.01(11) . . ?
N3 Ru1 P1 90.60(10) . . ?
N2 Ru1 P1 90.08(10) . . ?
P2 Ru1 P1 177.18(4) . . ?
C88 Ru2 N4 177.04(16) . . ?
C88 Ru2 N5 101.30(16) . . ?
N4 Ru2 N5 76.99(14) . . ?
C88 Ru2 N6 105.05(15) . . ?
N4 Ru2 N6 76.78(13) . . ?
N5 Ru2 N6 153.52(14) . . ?
C88 Ru2 P4 91.25(14) . . ?
N4 Ru2 P4 91.14(10) . . ?
N5 Ru2 P4 89.06(10) . . ?
N6 Ru2 P4 87.88(10) . . ?
C88 Ru2 P3 90.25(14) . . ?
N4 Ru2 P3 87.40(10) . . ?
N5 Ru2 P3 91.96(10) . . ?
N6 Ru2 P3 90.44(10) . . ?
P4 Ru2 P3 177.99(4) . . ?
O10 P1 O11 105.1(2) . . ?
O10 P1 O9 105.4(2) . . ?
O11 P1 O9 98.9(2) . . ?
O10 P1 Ru1 109.55(14) . . ?
O11 P1 Ru1 125.52(18) . . ?
O9 P1 Ru1 110.38(13) . . ?
O14 P2 O13 101.0(2) . . ?
O14 P2 O12 105.4(2) . . ?
O13 P2 O12 107.3(2) . . ?
O14 P2 Ru1 120.38(15) . . ?
O13 P2 Ru1 110.28(15) . . ?
O12 P2 Ru1 111.34(13) . . ?
O25 P3 O24 104.16(18) . . ?
O25 P3 O26 110.09(19) . . ?
O24 P3 O26 99.80(19) . . ?
O25 P3 Ru2 106.95(13) . . ?
O24 P3 Ru2 122.43(14) . . ?
O26 P3 Ru2 112.78(14) . . ?
O29 P4 O27 105.9(2) . . ?
O29 P4 O28 99.86(17) . . ?
O27 P4 O28 104.81(18) . . ?
O29 P4 Ru2 112.43(14) . . ?
O27 P4 Ru2 111.51(13) . . ?
O28 P4 Ru2 120.80(13) . . ?
C12 O3 C15 117.4(3) . . ?
C17 O4 C16 113.6(3) . . ?
C19 O5 C18 112.0(4) . . ?
C20 O6 C21 114.3(4) . . ?
C23 O7 C22 111.0(3) . . ?
C25 O8 C24 118.0(4) . . ?
C32 O9 P1 126.3(3) . . ?
C34 O10 P1 131.3(4) . . ?
C36 O11 P1 122.9(4) . . ?
C38 O12 P2 125.0(3) . . ?
C40 O13 P2 130.6(4) . . ?
C42 O14 P2 121.6(4) . . ?
C56 O18 C59 116.2(3) . . ?
C61 O19 C60 112.9(3) . . ?
C62 O20 C63 116.7(5) . . ?
C93 O21 C64 127.2(7) . . ?
C64 O21 C65 105.0(7) . . ?
C94 O22 C67 113.8(6) . . ?
C66 O22 C67 119.7(7) . . ?
C69 O23 C68 117.7(3) . . ?
C76 O24 P3 123.5(3) . . ?
C78 O25 P3 128.8(3) . . ?
C80 O26 P3 125.5(3) . . ?
C82 O27 P4 122.1(3) . . ?
C84 O28 P4 120.3(3) . . ?
C86 O29 P4 128.9(3) . . ?
H139 O31 H140 119.0 . . ?
H141 O32 H142 113(4) . . ?
C6 N1 C2 123.2(4) . . ?
C6 N1 Ru1 118.2(3) . . ?
C2 N1 Ru1 118.2(3) . . ?
C1 N2 C8 118.1(3) . . ?
C1 N2 Ru1 116.8(3) . . ?
C8 N2 Ru1 125.1(3) . . ?
C7 N3 C31 116.6(3) . . ?
C7 N3 Ru1 116.5(3) . . ?
C31 N3 Ru1 126.8(3) . . ?
C46 N4 C50 123.3(4) . . ?
C46 N4 Ru2 118.0(3) . . ?
C50 N4 Ru2 118.4(3) . . ?
C45 N5 C52 117.3(3) . . ?
C45 N5 Ru2 117.2(3) . . ?
C52 N5 Ru2 125.4(3) . . ?
C51 N6 C75 117.8(3) . . ?
C51 N6 Ru2 116.9(3) . . ?
C75 N6 Ru2 125.3(3) . . ?
O1 C1 N2 128.4(4) . . ?
O1 C1 C2 118.1(4) . . ?
N2 C1 C2 113.5(4) . . ?
N1 C2 C3 119.0(4) . . ?
N1 C2 C1 114.0(4) . . ?
C3 C2 C1 126.9(4) . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H1 120.5 . . ?
C4 C3 H1 120.5 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H2 119.8 . . ?
C5 C4 H2 119.8 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H3 120.7 . . ?
C4 C5 H3 120.7 . . ?
N1 C6 C5 119.7(4) . . ?
N1 C6 C7 114.2(4) . . ?
C5 C6 C7 126.1(4) . . ?
O2 C7 N3 127.0(4) . . ?
O2 C7 C6 119.6(4) . . ?
N3 C7 C6 113.3(4) . . ?
N2 C8 C9 111.8(3) . . ?
N2 C8 H4 109.3 . . ?
C9 C8 H4 109.3 . . ?
N2 C8 H5 109.3 . . ?
C9 C8 H5 109.3 . . ?
H4 C8 H5 107.9 . . ?
C14 C9 C10 117.8(4) . . ?
C14 C9 C8 121.2(4) . . ?
C10 C9 C8 121.0(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H6 119.6 . . ?
C9 C10 H6 119.6 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H7 119.9 . . ?
C10 C11 H7 119.9 . . ?
O3 C12 C13 124.0(4) . . ?
O3 C12 C11 116.1(4) . . ?
C13 C12 C11 119.9(4) . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 H8 120.4 . . ?
C14 C13 H8 120.4 . . ?
C9 C14 C13 122.0(4) . . ?
C9 C14 H9 119.0 . . ?
C13 C14 H9 119.0 . . ?
O3 C15 C16 107.8(4) . . ?
O3 C15 H10 110.1 . . ?
C16 C15 H10 110.1 . . ?
O3 C15 H11 110.1 . . ?
C16 C15 H11 110.1 . . ?
H10 C15 H11 108.5 . . ?
O4 C16 C15 109.3(3) . . ?
O4 C16 H12 109.8 . . ?
C15 C16 H12 109.8 . . ?
O4 C16 H13 109.8 . . ?
C15 C16 H13 109.8 . . ?
H12 C16 H13 108.3 . . ?
O4 C17 C18 107.9(4) . . ?
O4 C17 H14 110.1 . . ?
C18 C17 H14 110.1 . . ?
O4 C17 H15 110.1 . . ?
C18 C17 H15 110.1 . . ?
H14 C17 H15 108.4 . . ?
O5 C18 C17 109.5(4) . . ?
O5 C18 H16 109.8 . . ?
C17 C18 H16 109.8 . . ?
O5 C18 H17 109.8 . . ?
C17 C18 H17 109.8 . . ?
H16 C18 H17 108.2 . . ?
O5 C19 C20 109.1(4) . . ?
O5 C19 H18 109.9 . . ?
C20 C19 H18 109.9 . . ?
O5 C19 H19 109.9 . . ?
C20 C19 H19 109.9 . . ?
H18 C19 H19 108.3 . . ?
O6 C20 C19 106.3(4) . . ?
O6 C20 H20 110.5 . . ?
C19 C20 H20 110.5 . . ?
O6 C20 H21 110.5 . . ?
C19 C20 H21 110.5 . . ?
H20 C20 H21 108.7 . . ?
O6 C21 C22 111.8(4) . . ?
O6 C21 H22 109.2 . . ?
C22 C21 H22 109.2 . . ?
O6 C21 H23 109.2 . . ?
C22 C21 H23 109.2 . . ?
H22 C21 H23 107.9 . . ?
O7 C22 C21 109.8(4) . . ?
O7 C22 H24 109.7 . . ?
C21 C22 H24 109.7 . . ?
O7 C22 H25 109.7 . . ?
C21 C22 H25 109.7 . . ?
H24 C22 H25 108.2 . . ?
O7 C23 C24 108.8(4) . . ?
O7 C23 H26 109.9 . . ?
C24 C23 H26 109.9 . . ?
O7 C23 H27 109.9 . . ?
C24 C23 H27 109.9 . . ?
H26 C23 H27 108.3 . . ?
O8 C24 C23 108.0(4) . . ?
O8 C24 H28 110.1 . . ?
C23 C24 H28 110.1 . . ?
O8 C24 H29 110.1 . . ?
C23 C24 H29 110.1 . . ?
H28 C24 H29 108.4 . . ?
O8 C25 C30 124.7(4) . . ?
O8 C25 C26 115.8(4) . . ?
C30 C25 C26 119.5(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H30 119.7 . . ?
C25 C26 H30 119.7 . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H31 119.3 . . ?
C28 C27 H31 119.3 . . ?
C29 C28 C27 117.7(4) . . ?
C29 C28 C31 121.8(4) . . ?
C27 C28 C31 120.5(4) . . ?
C28 C29 C30 121.7(4) . . ?
C28 C29 H32 119.2 . . ?
C30 C29 H32 119.2 . . ?
C25 C30 C29 119.2(4) . . ?
C25 C30 H33 120.4 . . ?
C29 C30 H33 120.4 . . ?
N3 C31 C28 113.4(4) . . ?
N3 C31 H34 108.9 . . ?
C28 C31 H34 108.9 . . ?
N3 C31 H35 108.9 . . ?
C28 C31 H35 108.9 . . ?
H34 C31 H35 107.7 . . ?
O9 C32 C33 107.7(4) . . ?
O9 C32 H36 110.2 . . ?
C33 C32 H36 110.2 . . ?
O9 C32 H37 110.2 . . ?
C33 C32 H37 110.2 . . ?
H36 C32 H37 108.5 . . ?
C32 C33 H38 109.5 . . ?
C32 C33 H39 109.5 . . ?
H38 C33 H39 109.5 . . ?
C32 C33 H40 109.5 . . ?
H38 C33 H40 109.5 . . ?
H39 C33 H40 109.5 . . ?
C35 C34 O10 111.8(5) . . ?
C35 C34 H41 109.3 . . ?
O10 C34 H41 109.3 . . ?
C35 C34 H42 109.3 . . ?
O10 C34 H42 109.3 . . ?
H41 C34 H42 107.9 . . ?
C34 C35 H43 109.5 . . ?
C34 C35 H44 109.5 . . ?
H43 C35 H44 109.5 . . ?
C34 C35 H45 109.5 . . ?
H43 C35 H45 109.5 . . ?
H44 C35 H45 109.5 . . ?
O11 C36 C37 116.1(6) . . ?
O11 C36 H46 108.3 . . ?
C37 C36 H46 108.3 . . ?
O11 C36 H47 108.3 . . ?
C37 C36 H47 108.3 . . ?
H46 C36 H47 107.4 . . ?
C36 C37 H48 109.5 . . ?
C36 C37 H49 109.5 . . ?
H48 C37 H49 109.5 . . ?
C36 C37 H50 109.5 . . ?
H48 C37 H50 109.5 . . ?
H49 C37 H50 109.5 . . ?
O12 C38 C39 108.1(4) . . ?
O12 C38 H51 110.1 . . ?
C39 C38 H51 110.1 . . ?
O12 C38 H52 110.1 . . ?
C39 C38 H52 110.1 . . ?
H51 C38 H52 108.4 . . ?
C38 C39 H53 109.5 . . ?
C38 C39 H54 109.5 . . ?
H53 C39 H54 109.5 . . ?
C38 C39 H55 109.5 . . ?
H53 C39 H55 109.5 . . ?
H54 C39 H55 109.5 . . ?
O13 C40 C41 108.7(5) . . ?
O13 C40 H56 109.9 . . ?
C41 C40 H56 109.9 . . ?
O13 C40 H57 109.9 . . ?
C41 C40 H57 109.9 . . ?
H56 C40 H57 108.3 . . ?
C40 C41 H58 109.5 . . ?
C40 C41 H59 109.5 . . ?
H58 C41 H59 109.5 . . ?
C40 C41 H60 109.5 . . ?
H58 C41 H60 109.5 . . ?
H59 C41 H60 109.5 . . ?
O14 C42 C43 112.0(6) . . ?
O14 C42 H61 109.2 . . ?
C43 C42 H61 109.2 . . ?
O14 C42 H62 109.2 . . ?
C43 C42 H62 109.2 . . ?
H61 C42 H62 107.9 . . ?
C42 C43 H63 109.5 . . ?
C42 C43 H64 109.5 . . ?
H63 C43 H64 109.5 . . ?
C42 C43 H65 109.5 . . ?
H63 C43 H65 109.5 . . ?
H64 C43 H65 109.5 . . ?
O15 C44 Ru1 177.7(4) . . ?
O16 C45 N5 126.5(4) . . ?
O16 C45 C46 120.3(4) . . ?
N5 C45 C46 113.2(4) . . ?
N4 C46 C47 119.5(4) . . ?
N4 C46 C45 114.4(4) . . ?
C47 C46 C45 126.0(4) . . ?
C46 C47 C48 118.4(4) . . ?
C46 C47 H66 120.8 . . ?
C48 C47 H66 120.8 . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 H67 119.8 . . ?
C47 C48 H67 119.8 . . ?
C50 C49 C48 118.2(4) . . ?
C50 C49 H68 120.9 . . ?
C48 C49 H68 120.9 . . ?
N4 C50 C49 120.1(4) . . ?
N4 C50 C51 113.9(4) . . ?
C49 C50 C51 126.0(4) . . ?
O17 C51 N6 128.3(4) . . ?
O17 C51 C50 118.1(4) . . ?
N6 C51 C50 113.5(4) . . ?
N5 C52 C53 112.8(3) . . ?
N5 C52 H69 109.0 . . ?
C53 C52 H69 109.0 . . ?
N5 C52 H70 109.0 . . ?
C53 C52 H70 109.0 . . ?
H69 C52 H70 107.8 . . ?
C58 C53 C54 117.2(4) . . ?
C58 C53 C52 121.7(4) . . ?
C54 C53 C52 121.1(4) . . ?
C55 C54 C53 121.6(4) . . ?
C55 C54 H71 119.2 . . ?
C53 C54 H71 119.2 . . ?
C54 C55 C56 119.8(4) . . ?
C54 C55 H72 120.1 . . ?
C56 C55 H72 120.1 . . ?
C57 C56 O18 124.8(4) . . ?
C57 C56 C55 119.6(4) . . ?
O18 C56 C55 115.6(4) . . ?
C56 C57 C58 120.0(4) . . ?
C56 C57 H73 120.0 . . ?
C58 C57 H73 120.0 . . ?
C57 C58 C53 121.8(4) . . ?
C57 C58 H74 119.1 . . ?
C53 C58 H74 119.1 . . ?
O18 C59 C60 108.8(4) . . ?
O18 C59 H75 109.9 . . ?
C60 C59 H75 109.9 . . ?
O18 C59 H76 109.9 . . ?
C60 C59 H76 109.9 . . ?
H75 C59 H76 108.3 . . ?
O19 C60 C59 108.0(4) . . ?
O19 C60 H77 110.1 . . ?
C59 C60 H77 110.1 . . ?
O19 C60 H78 110.1 . . ?
C59 C60 H78 110.1 . . ?
H77 C60 H78 108.4 . . ?
O19 C61 C62 109.6(4) . . ?
O19 C61 H79 109.8 . . ?
C62 C61 H79 109.8 . . ?
O19 C61 H80 109.8 . . ?
C62 C61 H80 109.8 . . ?
H79 C61 H80 108.2 . . ?
O20 C62 C61 115.0(4) . . ?
O20 C62 H81 108.5 . . ?
C61 C62 H81 108.5 . . ?
O20 C62 H82 108.5 . . ?
C61 C62 H82 108.5 . . ?
H81 C62 H82 107.5 . . ?
C64 C63 O20 111.0(6) . . ?
C64 C63 H83 109.4 . . ?
O20 C63 H83 109.4 . . ?
C64 C63 H84 109.4 . . ?
O20 C63 H84 109.4 . . ?
H83 C63 H84 108.0 . . ?
O21 C64 C63 117.4(7) . . ?
O21 C64 H85 108.0 . . ?
C63 C64 H85 108.0 . . ?
O21 C64 H86 108.0 . . ?
C63 C64 H86 108.0 . . ?
H85 C64 H86 107.2 . . ?
C66 C65 O21 105.0(12) . . ?
C66 C65 H87 110.7 . . ?
O21 C65 H87 110.7 . . ?
C66 C65 H88 110.7 . . ?
O21 C65 H88 110.7 . . ?
H87 C65 H88 108.8 . . ?
O22 C66 C65 109.8(11) . . ?
O22 C66 H89 109.7 . . ?
C65 C66 H89 109.7 . . ?
O22 C66 H90 109.7 . . ?
C65 C66 H90 109.7 . . ?
H89 C66 H90 108.2 . . ?
O21 C93 C94 117.5(9) . . ?
O21 C93 H143 107.9 . . ?
C94 C93 H143 107.9 . . ?
O21 C93 H144 107.9 . . ?
C94 C93 H144 107.9 . . ?
H143 C93 H144 107.2 . . ?
O22 C94 C93 111.0(10) . . ?
O22 C94 H145 109.4 . . ?
C93 C94 H145 109.4 . . ?
O22 C94 H146 109.4 . . ?
C93 C94 H146 109.4 . . ?
H145 C94 H146 108.0 . . ?
O22 C67 C68 111.0(4) . . ?
O22 C67 H91 109.4 . . ?
C68 C67 H91 109.4 . . ?
O22 C67 H92 109.4 . . ?
C68 C67 H92 109.4 . . ?
H91 C67 H92 108.0 . . ?
O23 C68 C67 109.1(4) . . ?
O23 C68 H93 109.9 . . ?
C67 C68 H93 109.9 . . ?
O23 C68 H94 109.9 . . ?
C67 C68 H94 109.9 . . ?
H93 C68 H94 108.3 . . ?
O23 C69 C74 124.4(4) . . ?
O23 C69 C70 115.5(4) . . ?
C74 C69 C70 120.1(4) . . ?
C69 C70 C71 120.3(4) . . ?
C69 C70 H95 119.8 . . ?
C71 C70 H95 119.8 . . ?
C70 C71 C72 120.3(4) . . ?
C70 C71 H96 119.9 . . ?
C72 C71 H96 119.9 . . ?
C73 C72 C71 118.4(4) . . ?
C73 C72 C75 120.7(4) . . ?
C71 C72 C75 120.9(4) . . ?
C72 C73 C74 122.4(4) . . ?
C72 C73 H97 118.8 . . ?
C74 C73 H97 118.8 . . ?
C69 C74 C73 118.5(4) . . ?
C69 C74 H98 120.7 . . ?
C73 C74 H98 120.7 . . ?
N6 C75 C72 112.5(3) . . ?
N6 C75 H99 109.1 . . ?
C72 C75 H99 109.1 . . ?
N6 C75 H100 109.1 . . ?
C72 C75 H100 109.1 . . ?
H99 C75 H100 107.8 . . ?
O24 C76 C77 110.1(4) . . ?
O24 C76 H101 109.6 . . ?
C77 C76 H101 109.6 . . ?
O24 C76 H102 109.6 . . ?
C77 C76 H102 109.6 . . ?
H101 C76 H102 108.2 . . ?
C76 C77 H103 109.5 . . ?
C76 C77 H104 109.5 . . ?
H103 C77 H104 109.5 . . ?
C76 C77 H105 109.5 . . ?
H103 C77 H105 109.5 . . ?
H104 C77 H105 109.5 . . ?
O25 C78 C79 106.3(4) . . ?
O25 C78 H106 110.5 . . ?
C79 C78 H106 110.5 . . ?
O25 C78 H107 110.5 . . ?
C79 C78 H107 110.5 . . ?
H106 C78 H107 108.7 . . ?
C78 C79 H108 109.5 . . ?
C78 C79 H109 109.5 . . ?
H108 C79 H109 109.5 . . ?
C78 C79 H110 109.5 . . ?
H108 C79 H110 109.5 . . ?
H109 C79 H110 109.5 . . ?
O26 C80 C81 110.2(5) . . ?
O26 C80 H111 109.6 . . ?
C81 C80 H111 109.6 . . ?
O26 C80 H112 109.6 . . ?
C81 C80 H112 109.6 . . ?
H111 C80 H112 108.1 . . ?
C80 C81 H113 109.5 . . ?
C80 C81 H114 109.5 . . ?
H113 C81 H114 109.5 . . ?
C80 C81 H115 109.5 . . ?
H113 C81 H115 109.5 . . ?
H114 C81 H115 109.5 . . ?
O27 C82 C83 110.3(4) . . ?
O27 C82 H116 109.6 . . ?
C83 C82 H116 109.6 . . ?
O27 C82 H117 109.6 . . ?
C83 C82 H117 109.6 . . ?
H116 C82 H117 108.1 . . ?
C82 C83 H118 109.5 . . ?
C82 C83 H119 109.5 . . ?
H118 C83 H119 109.5 . . ?
C82 C83 H120 109.5 . . ?
H118 C83 H120 109.5 . . ?
H119 C83 H120 109.5 . . ?
O28 C84 C85 108.6(4) . . ?
O28 C84 H121 110.0 . . ?
C85 C84 H121 110.0 . . ?
O28 C84 H122 110.0 . . ?
C85 C84 H122 110.0 . . ?
H121 C84 H122 108.4 . . ?
C84 C85 H123 109.5 . . ?
C84 C85 H124 109.5 . . ?
H123 C85 H124 109.5 . . ?
C84 C85 H125 109.5 . . ?
H123 C85 H125 109.5 . . ?
H124 C85 H125 109.5 . . ?
O29 C86 C87 110.5(5) . . ?
O29 C86 H126 109.6 . . ?
C87 C86 H126 109.6 . . ?
O29 C86 H127 109.6 . . ?
C87 C86 H127 109.6 . . ?
H126 C86 H127 108.1 . . ?
C86 C87 H128 109.5 . . ?
C86 C87 H129 109.5 . . ?
H128 C87 H129 109.5 . . ?
C86 C87 H130 109.5 . . ?
H128 C87 H130 109.5 . . ?
H129 C87 H130 109.5 . . ?
O30 C88 Ru2 177.3(4) . . ?
Cl2 C89 Cl1 112.3(4) . . ?
Cl2 C89 H131 109.1 . . ?
Cl1 C89 H131 109.1 . . ?
Cl2 C89 H132 109.1 . . ?
Cl1 C89 H132 109.1 . . ?
H131 C89 H132 107.9 . . ?
Cl3 C90 Cl4 110.3(4) . . ?
Cl3 C90 H133 109.6 . . ?
Cl4 C90 H133 109.6 . . ?
Cl3 C90 H134 109.6 . . ?
Cl4 C90 H134 109.6 . . ?
H133 C90 H134 108.1 . . ?
Cl5 C91 Cl6 111.6(4) . . ?
Cl5 C91 H135 109.3 . . ?
Cl6 C91 H135 109.3 . . ?
Cl5 C91 H136 109.3 . . ?
Cl6 C91 H136 109.3 . . ?
H135 C91 H136 108.0 . . ?
Cl7 C92 Cl8 111.2(3) . . ?
Cl7 C92 H137 109.4 . . ?
Cl8 C92 H137 109.4 . . ?
Cl7 C92 H138 109.4 . . ?
Cl8 C92 H138 109.4 . . ?
H137 C92 H138 108.0 . . ?
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 C44 1.868(5) . ?
Ru1 N1 2.042(3) . ?
Ru1 N3 2.103(3) . ?
Ru1 N2 2.115(3) . ?
Ru1 P2 2.3078(13) . ?
Ru1 P1 2.3554(13) . ?
Ru2 C88 1.879(5) . ?
Ru2 N4 2.048(3) . ?
Ru2 N5 2.110(3) . ?
Ru2 N6 2.125(3) . ?
Ru2 P4 2.3183(12) . ?
Ru2 P3 2.3491(12) . ?
Cl1 C89 1.763(7) . ?
Cl2 C89 1.744(7) . ?
Cl3 C90 1.747(8) . ?
Cl4 C90 1.747(7) . ?
Cl5 C91 1.752(7) . ?
Cl6 C91 1.771(7) . ?
Cl7 C92 1.750(6) . ?
Cl8 C92 1.768(5) . ?
P1 O10 1.576(4) . ?
P1 O11 1.591(4) . ?
P1 O9 1.597(3) . ?
P2 O14 1.584(4) . ?
P2 O13 1.589(4) . ?
P2 O12 1.590(3) . ?
P3 O25 1.589(3) . ?
P3 O24 1.589(3) . ?
P3 O26 1.593(3) . ?
P4 O29 1.587(3) . ?
P4 O27 1.592(3) . ?
P4 O28 1.602(3) . ?
O1 C1 1.265(5) . ?
O2 C7 1.255(5) . ?
O3 C12 1.374(5) . ?
O3 C15 1.434(5) . ?
O4 C17 1.414(6) . ?
O4 C16 1.421(5) . ?
O5 C19 1.407(6) . ?
O5 C18 1.422(6) . ?
O6 C20 1.422(6) . ?
O6 C21 1.422(5) . ?
O7 C23 1.426(5) . ?
O7 C22 1.428(6) . ?
O8 C25 1.376(5) . ?
O8 C24 1.419(5) . ?
O9 C32 1.448(6) . ?
O10 C34 1.454(7) . ?
O11 C36 1.382(7) . ?
O12 C38 1.441(6) . ?
O13 C40 1.430(6) . ?
O14 C42 1.427(7) . ?
O15 C44 1.164(6) . ?
O16 C45 1.257(5) . ?
O17 C51 1.256(5) . ?
O18 C56 1.378(5) . ?
O18 C59 1.441(5) . ?
O19 C61 1.413(6) . ?
O19 C60 1.435(6) . ?
O20 C62 1.408(6) . ?
O20 C63 1.420(7) . ?
O21 C93 1.319(11) . ?
O21 C64 1.366(8) . ?
O21 C65 1.636(19) . ?
O22 C94 1.293(13) . ?
O22 C66 1.334(12) . ?
O22 C67 1.416(6) . ?
O23 C69 1.371(5) . ?
O23 C68 1.431(5) . ?
O24 C76 1.422(6) . ?
O25 C78 1.470(5) . ?
O26 C80 1.443(6) . ?
O27 C82 1.456(6) . ?
O28 C84 1.450(5) . ?
O29 C86 1.450(6) . ?
O30 C88 1.148(5) . ?
O31 H139 0.763(11) . ?
O31 H140 0.918(13) . ?
O32 H141 0.817(19) . ?
O32 H142 0.83(2) . ?
N1 C6 1.337(5) . ?
N1 C2 1.345(5) . ?
N2 C1 1.329(6) . ?
N2 C8 1.465(5) . ?
N3 C7 1.339(5) . ?
N3 C31 1.480(5) . ?
N4 C46 1.338(5) . ?
N4 C50 1.338(5) . ?
N5 C45 1.324(6) . ?
N5 C52 1.475(5) . ?
N6 C51 1.318(6) . ?
N6 C75 1.473(5) . ?
C1 C2 1.512(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.386(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H2 0.9500 . ?
C5 C6 1.379(6) . ?
C5 H3 0.9500 . ?
C6 C7 1.519(6) . ?
C8 C9 1.503(6) . ?
C8 H4 0.9900 . ?
C8 H5 0.9900 . ?
C9 C14 1.382(6) . ?
C9 C10 1.403(6) . ?
C10 C11 1.389(6) . ?
C10 H6 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H7 0.9500 . ?
C12 C13 1.385(6) . ?
C13 C14 1.403(6) . ?
C13 H8 0.9500 . ?
C14 H9 0.9500 . ?
C15 C16 1.491(6) . ?
C15 H10 0.9900 . ?
C15 H11 0.9900 . ?
C16 H12 0.9900 . ?
C16 H13 0.9900 . ?
C17 C18 1.516(7) . ?
C17 H14 0.9900 . ?
C17 H15 0.9900 . ?
C18 H16 0.9900 . ?
C18 H17 0.9900 . ?
C19 C20 1.508(7) . ?
C19 H18 0.9900 . ?
C19 H19 0.9900 . ?
C20 H20 0.9900 . ?
C20 H21 0.9900 . ?
C21 C22 1.510(6) . ?
C21 H22 0.9900 . ?
C21 H23 0.9900 . ?
C22 H24 0.9900 . ?
C22 H25 0.9900 . ?
C23 C24 1.500(6) . ?
C23 H26 0.9900 . ?
C23 H27 0.9900 . ?
C24 H28 0.9900 . ?
C24 H29 0.9900 . ?
C25 C30 1.390(6) . ?
C25 C26 1.396(6) . ?
C26 C27 1.373(6) . ?
C26 H30 0.9500 . ?
C27 C28 1.399(6) . ?
C27 H31 0.9500 . ?
C28 C29 1.391(6) . ?
C28 C31 1.510(6) . ?
C29 C30 1.406(6) . ?
C29 H32 0.9500 . ?
C30 H33 0.9500 . ?
C31 H34 0.9900 . ?
C31 H35 0.9900 . ?
C32 C33 1.494(8) . ?
C32 H36 0.9900 . ?
C32 H37 0.9900 . ?
C33 H38 0.9800 . ?
C33 H39 0.9800 . ?
C33 H40 0.9800 . ?
C34 C35 1.453(10) . ?
C34 H41 0.9900 . ?
C34 H42 0.9900 . ?
C35 H43 0.9800 . ?
C35 H44 0.9800 . ?
C35 H45 0.9800 . ?
C36 C37 1.435(9) . ?
C36 H46 0.9900 . ?
C36 H47 0.9900 . ?
C37 H48 0.9800 . ?
C37 H49 0.9800 . ?
C37 H50 0.9800 . ?
C38 C39 1.504(7) . ?
C38 H51 0.9900 . ?
C38 H52 0.9900 . ?
C39 H53 0.9800 . ?
C39 H54 0.9800 . ?
C39 H55 0.9800 . ?
C40 C41 1.476(8) . ?
C40 H56 0.9900 . ?
C40 H57 0.9900 . ?
C41 H58 0.9800 . ?
C41 H59 0.9800 . ?
C41 H60 0.9800 . ?
C42 C43 1.495(9) . ?
C42 H61 0.9900 . ?
C42 H62 0.9900 . ?
C43 H63 0.9800 . ?
C43 H64 0.9800 . ?
C43 H65 0.9800 . ?
C45 C46 1.512(6) . ?
C46 C47 1.386(6) . ?
C47 C48 1.402(6) . ?
C47 H66 0.9500 . ?
C48 C49 1.393(6) . ?
C48 H67 0.9500 . ?
C49 C50 1.382(6) . ?
C49 H68 0.9500 . ?
C50 C51 1.523(6) . ?
C52 C53 1.513(6) . ?
C52 H69 0.9900 . ?
C52 H70 0.9900 . ?
C53 C58 1.392(6) . ?
C53 C54 1.399(6) . ?
C54 C55 1.384(6) . ?
C54 H71 0.9500 . ?
C55 C56 1.396(6) . ?
C55 H72 0.9500 . ?
C56 C57 1.378(6) . ?
C57 C58 1.387(6) . ?
C57 H73 0.9500 . ?
C58 H74 0.9500 . ?
C59 C60 1.500(6) . ?
C59 H75 0.9900 . ?
C59 H76 0.9900 . ?
C60 H77 0.9900 . ?
C60 H78 0.9900 . ?
C61 C62 1.498(7) . ?
C61 H79 0.9900 . ?
C61 H80 0.9900 . ?
C62 H81 0.9900 . ?
C62 H82 0.9900 . ?
C63 C64 1.411(10) . ?
C63 H83 0.9900 . ?
C63 H84 0.9900 . ?
C64 H85 0.9900 . ?
C64 H86 0.9900 . ?
C65 C66 1.484(17) . ?
C65 H87 0.9900 . ?
C65 H88 0.9900 . ?
C66 H89 0.9900 . ?
C66 H90 0.9900 . ?
C93 C94 1.545(16) . ?
C93 H143 0.9900 . ?
C93 H144 0.9900 . ?
C94 H145 0.9900 . ?
C94 H146 0.9900 . ?
C67 C68 1.490(6) . ?
C67 H91 0.9900 . ?
C67 H92 0.9900 . ?
C68 H93 0.9900 . ?
C68 H94 0.9900 . ?
C69 C74 1.391(6) . ?
C69 C70 1.392(6) . ?
C70 C71 1.396(6) . ?
C70 H95 0.9500 . ?
C71 C72 1.400(6) . ?
C71 H96 0.9500 . ?
C72 C73 1.378(6) . ?
C72 C75 1.516(6) . ?
C73 C74 1.400(6) . ?
C73 H97 0.9500 . ?
C74 H98 0.9500 . ?
C75 H99 0.9900 . ?
C75 H100 0.9900 . ?
C76 C77 1.506(7) . ?
C76 H101 0.9900 . ?
C76 H102 0.9900 . ?
C77 H103 0.9800 . ?
C77 H104 0.9800 . ?
C77 H105 0.9800 . ?
C78 C79 1.496(8) . ?
C78 H106 0.9900 . ?
C78 H107 0.9900 . ?
C79 H108 0.9800 . ?
C79 H109 0.9800 . ?
C79 H110 0.9800 . ?
C80 C81 1.476(8) . ?
C80 H111 0.9900 . ?
C80 H112 0.9900 . ?
C81 H113 0.9800 . ?
C81 H114 0.9800 . ?
C81 H115 0.9800 . ?
C82 C83 1.487(7) . ?
C82 H116 0.9900 . ?
C82 H117 0.9900 . ?
C83 H118 0.9800 . ?
C83 H119 0.9800 . ?
C83 H120 0.9800 . ?
C84 C85 1.512(6) . ?
C84 H121 0.9900 . ?
C84 H122 0.9900 . ?
C85 H123 0.9800 . ?
C85 H124 0.9800 . ?
C85 H125 0.9800 . ?
C86 C87 1.484(9) . ?
C86 H126 0.9900 . ?
C86 H127 0.9900 . ?
C87 H128 0.9800 . ?
C87 H129 0.9800 . ?
C87 H130 0.9800 . ?
C89 H131 0.9900 . ?
C89 H132 0.9900 . ?
C90 H133 0.9900 . ?
C90 H134 0.9900 . ?
C91 H135 0.9900 . ?
C91 H136 0.9900 . ?
C92 H137 0.9900 . ?
C92 H138 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O31 H139 O2 . . . 2.701(5) 0.763 1.995 154.0 no
O31 H140 O17 . . 2_556 2.886(5) 0.918 2.006 160.0 no
O32 H141 O16 . . . 2.732(5) 0.817 1.945 161.5 no
O32 H142 O1 . . 2_666 2.801(4) 0.828 1.983 169.8 no
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
O10 P1 O9 C32 -84.0(4) . . . . ?
O11 P1 O9 C32 24.5(4) . . . . ?
Ru1 P1 O9 C32 157.8(4) . . . . ?
O11 P1 O10 C34 -66.1(6) . . . . ?
O9 P1 O10 C34 37.8(6) . . . . ?
Ru1 P1 O10 C34 156.6(5) . . . . ?
O10 P1 O11 C36 -69.0(6) . . . . ?
O9 P1 O11 C36 -177.7(6) . . . . ?
Ru1 P1 O11 C36 59.2(6) . . . . ?
O14 P2 O12 C38 46.3(4) . . . . ?
O13 P2 O12 C38 -60.8(4) . . . . ?
Ru1 P2 O12 C38 178.5(3) . . . . ?
O14 P2 O13 C40 -33.3(5) . . . . ?
O12 P2 O13 C40 76.9(5) . . . . ?
Ru1 P2 O13 C40 -161.7(5) . . . . ?
O13 P2 O14 C42 163.9(4) . . . . ?
O12 P2 O14 C42 52.4(4) . . . . ?
Ru1 P2 O14 C42 -74.5(4) . . . . ?
O25 P3 O24 C76 55.4(4) . . . . ?
O26 P3 O24 C76 169.2(4) . . . . ?
Ru2 P3 O24 C76 -65.7(4) . . . . ?
O24 P3 O25 C78 42.2(4) . . . . ?
O26 P3 O25 C78 -64.0(4) . . . . ?
Ru2 P3 O25 C78 173.1(4) . . . . ?
O25 P3 O26 C80 65.9(5) . . . . ?
O24 P3 O26 C80 -43.2(4) . . . . ?
Ru2 P3 O26 C80 -174.7(4) . . . . ?
O29 P4 O27 C82 51.5(4) . . . . ?
O28 P4 O27 C82 -53.5(4) . . . . ?
Ru2 P4 O27 C82 174.2(3) . . . . ?
O29 P4 O28 C84 -163.9(3) . . . . ?
O27 P4 O28 C84 -54.4(4) . . . . ?
Ru2 P4 O28 C84 72.4(3) . . . . ?
O27 P4 O29 C86 -103.7(4) . . . . ?
O28 P4 O29 C86 4.9(5) . . . . ?
Ru2 P4 O29 C86 134.2(4) . . . . ?
C8 N2 C1 O1 0.1(7) . . . . ?
Ru1 N2 C1 O1 179.6(4) . . . . ?
C8 N2 C1 C2 -177.5(4) . . . . ?
Ru1 N2 C1 C2 2.0(5) . . . . ?
C6 N1 C2 C3 -0.5(7) . . . . ?
Ru1 N1 C2 C3 172.5(3) . . . . ?
C6 N1 C2 C1 -179.3(4) . . . . ?
Ru1 N1 C2 C1 -6.3(5) . . . . ?
O1 C1 C2 N1 -175.2(4) . . . . ?
N2 C1 C2 N1 2.6(6) . . . . ?
O1 C1 C2 C3 6.1(7) . . . . ?
N2 C1 C2 C3 -176.0(4) . . . . ?
N1 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C2 N1 C6 C5 -0.2(7) . . . . ?
Ru1 N1 C6 C5 -173.2(3) . . . . ?
C2 N1 C6 C7 177.4(4) . . . . ?
Ru1 N1 C6 C7 4.4(5) . . . . ?
C4 C5 C6 N1 0.8(7) . . . . ?
C4 C5 C6 C7 -176.4(4) . . . . ?
C31 N3 C7 O2 -2.7(7) . . . . ?
Ru1 N3 C7 O2 175.6(4) . . . . ?
C31 N3 C7 C6 179.2(4) . . . . ?
Ru1 N3 C7 C6 -2.5(5) . . . . ?
N1 C6 C7 O2 -179.4(4) . . . . ?
C5 C6 C7 O2 -2.0(7) . . . . ?
N1 C6 C7 N3 -1.2(6) . . . . ?
C5 C6 C7 N3 176.2(4) . . . . ?
C1 N2 C8 C9 -107.4(4) . . . . ?
Ru1 N2 C8 C9 73.1(4) . . . . ?
N2 C8 C9 C14 -108.7(5) . . . . ?
N2 C8 C9 C10 71.3(5) . . . . ?
C14 C9 C10 C11 1.1(6) . . . . ?
C8 C9 C10 C11 -178.9(4) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C15 O3 C12 C13 -7.2(6) . . . . ?
C15 O3 C12 C11 173.0(4) . . . . ?
C10 C11 C12 O3 177.8(4) . . . . ?
C10 C11 C12 C13 -2.0(7) . . . . ?
O3 C12 C13 C14 -178.3(4) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C10 C9 C14 C13 -1.7(6) . . . . ?
C8 C9 C14 C13 178.3(4) . . . . ?
C12 C13 C14 C9 0.4(6) . . . . ?
C12 O3 C15 C16 -177.3(3) . . . . ?
C17 O4 C16 C15 155.7(4) . . . . ?
O3 C15 C16 O4 -76.7(4) . . . . ?
C16 O4 C17 C18 151.2(4) . . . . ?
C19 O5 C18 C17 -174.5(4) . . . . ?
O4 C17 C18 O5 64.1(5) . . . . ?
C18 O5 C19 C20 175.4(4) . . . . ?
C21 O6 C20 C19 -178.6(4) . . . . ?
O5 C19 C20 O6 -179.7(4) . . . . ?
C20 O6 C21 C22 -105.9(5) . . . . ?
C23 O7 C22 C21 -177.8(4) . . . . ?
O6 C21 C22 O7 70.1(5) . . . . ?
C22 O7 C23 C24 -167.9(4) . . . . ?
C25 O8 C24 C23 -176.5(3) . . . . ?
O7 C23 C24 O8 68.6(5) . . . . ?
C24 O8 C25 C30 -1.6(6) . . . . ?
C24 O8 C25 C26 179.3(4) . . . . ?
O8 C25 C26 C27 179.1(4) . . . . ?
C30 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C26 C27 C28 C31 -179.1(4) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C31 C28 C29 C30 178.4(4) . . . . ?
O8 C25 C30 C29 -179.8(4) . . . . ?
C26 C25 C30 C29 -0.8(6) . . . . ?
C28 C29 C30 C25 0.5(7) . . . . ?
C7 N3 C31 C28 96.0(5) . . . . ?
Ru1 N3 C31 C28 -82.1(4) . . . . ?
C29 C28 C31 N3 116.3(4) . . . . ?
C27 C28 C31 N3 -65.8(5) . . . . ?
P1 O9 C32 C33 -179.1(4) . . . . ?
P1 O10 C34 C35 -98.0(7) . . . . ?
P1 O11 C36 C37 172.1(6) . . . . ?
P2 O12 C38 C39 -150.3(4) . . . . ?
P2 O13 C40 C41 147.7(5) . . . . ?
P2 O14 C42 C43 154.9(5) . . . . ?
C52 N5 C45 O16 2.8(7) . . . . ?
Ru2 N5 C45 O16 -178.2(4) . . . . ?
C52 N5 C45 C46 -179.8(4) . . . . ?
Ru2 N5 C45 C46 -0.8(5) . . . . ?
C50 N4 C46 C47 -0.7(6) . . . . ?
Ru2 N4 C46 C47 173.4(3) . . . . ?
C50 N4 C46 C45 -178.0(4) . . . . ?
Ru2 N4 C46 C45 -3.9(5) . . . . ?
O16 C45 C46 N4 -179.4(4) . . . . ?
N5 C45 C46 N4 3.0(5) . . . . ?
O16 C45 C46 C47 3.6(7) . . . . ?
N5 C45 C46 C47 -174.0(4) . . . . ?
N4 C46 C47 C48 -0.6(7) . . . . ?
C45 C46 C47 C48 176.3(4) . . . . ?
C46 C47 C48 C49 1.1(7) . . . . ?
C47 C48 C49 C50 -0.4(7) . . . . ?
C46 N4 C50 C49 1.5(6) . . . . ?
Ru2 N4 C50 C49 -172.6(3) . . . . ?
C46 N4 C50 C51 -179.2(4) . . . . ?
Ru2 N4 C50 C51 6.7(5) . . . . ?
C48 C49 C50 N4 -0.8(7) . . . . ?
C48 C49 C50 C51 180.0(4) . . . . ?
C75 N6 C51 O17 -0.1(7) . . . . ?
Ru2 N6 C51 O17 177.9(4) . . . . ?
C75 N6 C51 C50 178.3(4) . . . . ?
Ru2 N6 C51 C50 -3.7(5) . . . . ?
N4 C50 C51 O17 176.8(4) . . . . ?
C49 C50 C51 O17 -3.9(7) . . . . ?
N4 C50 C51 N6 -1.7(5) . . . . ?
C49 C50 C51 N6 177.5(4) . . . . ?
C45 N5 C52 C53 -98.7(5) . . . . ?
Ru2 N5 C52 C53 82.4(4) . . . . ?
N5 C52 C53 C58 -109.3(5) . . . . ?
N5 C52 C53 C54 73.0(5) . . . . ?
C58 C53 C54 C55 -0.3(6) . . . . ?
C52 C53 C54 C55 177.5(4) . . . . ?
C53 C54 C55 C56 -1.1(7) . . . . ?
C59 O18 C56 C57 -8.3(6) . . . . ?
C59 O18 C56 C55 170.8(4) . . . . ?
C54 C55 C56 C57 1.8(7) . . . . ?
C54 C55 C56 O18 -177.4(4) . . . . ?
O18 C56 C57 C58 177.9(4) . . . . ?
C55 C56 C57 C58 -1.2(7) . . . . ?
C56 C57 C58 C53 -0.2(7) . . . . ?
C54 C53 C58 C57 0.9(6) . . . . ?
C52 C53 C58 C57 -176.9(4) . . . . ?
C56 O18 C59 C60 -175.8(4) . . . . ?
C61 O19 C60 C59 -175.5(4) . . . . ?
O18 C59 C60 O19 -70.4(5) . . . . ?
C60 O19 C61 C62 171.7(4) . . . . ?
C63 O20 C62 C61 84.3(6) . . . . ?
O19 C61 C62 O20 -70.7(6) . . . . ?
C62 O20 C63 C64 167.2(7) . . . . ?
C93 O21 C64 C63 145.5(11) . . . . ?
C65 O21 C64 C63 -165.6(11) . . . . ?
O20 C63 C64 O21 179.4(8) . . . . ?
C64 O21 C65 C66 -168.0(10) . . . . ?
C67 O22 C66 C65 -154.0(11) . . . . ?
O21 C65 C66 O22 -67.6(15) . . . . ?
C64 O21 C93 C94 172.8(11) . . . . ?
C67 O22 C94 C93 -162.2(8) . . . . ?
O21 C93 C94 O22 -56.8(17) . . . . ?
C94 O22 C67 C68 -102.7(10) . . . . ?
C66 O22 C67 C68 -155.3(10) . . . . ?
C69 O23 C68 C67 176.4(4) . . . . ?
O22 C67 C68 O23 75.6(5) . . . . ?
C68 O23 C69 C74 6.0(6) . . . . ?
C68 O23 C69 C70 -173.2(4) . . . . ?
O23 C69 C70 C71 -178.7(4) . . . . ?
C74 C69 C70 C71 1.9(6) . . . . ?
C69 C70 C71 C72 -0.8(6) . . . . ?
C70 C71 C72 C73 -0.3(6) . . . . ?
C70 C71 C72 C75 179.5(4) . . . . ?
C71 C72 C73 C74 0.4(6) . . . . ?
C75 C72 C73 C74 -179.4(4) . . . . ?
O23 C69 C74 C73 178.9(4) . . . . ?
C70 C69 C74 C73 -1.8(6) . . . . ?
C72 C73 C74 C69 0.7(6) . . . . ?
C51 N6 C75 C72 109.5(4) . . . . ?
Ru2 N6 C75 C72 -68.3(4) . . . . ?
C73 C72 C75 N6 116.9(4) . . . . ?
C71 C72 C75 N6 -62.9(5) . . . . ?
P3 O24 C76 C77 -148.9(4) . . . . ?
P3 O25 C78 C79 -149.7(4) . . . . ?
P3 O26 C80 C81 159.4(4) . . . . ?
P4 O27 C82 C83 -122.5(4) . . . . ?
P4 O28 C84 C85 -170.8(3) . . . . ?
P4 O29 C86 C87 -95.8(6) . . . . ?
