#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306437.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_4306437
loop_
_publ_author_name
'Christine Goze'
'Nathalie Dupont'
'Elvira Beitler'
'Claudia Leiggener'
'Hongpeng Jia'
'Philippe Monbaron'
'Shi-Xia Liu'
'Antonia Neels'
'Andreas Hauser'
'Silvio Decurtins'
_publ_section_title
;
Ruthenium(II) Coordination Chemistry of a Fused Donor-Acceptor Ligand:
Synthesis, Characterization, and Photoinduced Electron-Transfer Reactions
of [{Ru(bpy)2}n(TTF-ppb)](PF6)2n (n= 1, 2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11010
_journal_page_last               11017
_journal_paper_doi               10.1021/ic801252t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C82.5 H72 F24 N14 P4 Ru2 S6'
_chemical_formula_weight         2233.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 98.558(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6106(19)
_cell_length_b                   25.8029(17)
_cell_length_c                   23.333(3)
_cell_measurement_reflns_used    15838
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      1.54
_cell_volume                     9293.9(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1468
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37617
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00142(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1197P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                5211
_reflns_number_total             8484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801252t_si_001.cif
_cod_data_source_block           cg82
_cod_original_formula_sum        'C82.50 H72 F24 N14 P4 Ru2 S6'
_cod_database_code               4306437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3856(5) -0.3651(3) 0.0253(3) 0.0467(18) Uani 1 1 d . . .
H1A H 0.3822 -0.3284 0.0270 0.056 Uiso 1 1 calc R . .
C2 C 0.3950(5) -0.3884(3) -0.0264(3) 0.0438(18) Uani 1 1 d . . .
H2A H 0.4002 -0.3673 -0.0591 0.053 Uiso 1 1 calc R . .
C3 C 0.3971(5) -0.4417(3) -0.0318(3) 0.0418(18) Uani 1 1 d . . .
H3A H 0.4007 -0.4577 -0.0681 0.050 Uiso 1 1 calc R . .
C4 C 0.3939(5) -0.4720(3) 0.0190(3) 0.0383(16) Uani 1 1 d . . .
C5 C 0.3871(4) -0.4455(3) 0.0701(3) 0.0373(16) Uani 1 1 d . . .
C6 C 0.3828(5) -0.4730(3) 0.1235(3) 0.0350(15) Uani 1 1 d . . .
C7 C 0.3839(5) -0.4722(3) 0.2219(3) 0.0424(18) Uani 1 1 d . . .
C8 C 0.3873(6) -0.4453(3) 0.2748(3) 0.052(2) Uani 1 1 d . . .
H8A H 0.3908 -0.4086 0.2757 0.062 Uiso 1 1 calc R . .
C9 C 0.3854(6) -0.4727(4) 0.3252(4) 0.059(2) Uani 1 1 d . . .
C10 C 0.3865(11) -0.5000 0.4324(6) 0.073(4) Uani 1 2 d S . .
C11 C 0.3894(12) -0.5000 0.4894(6) 0.084(5) Uani 1 2 d S . .
C12 C 0.3838(9) -0.4739(6) 0.5958(5) 0.106(5) Uani 1 1 d . . .
C13 C 0.3083 -0.3849 0.6134 0.194 Uani 0.35 1 d PD A 1
H13A H 0.2946 -0.3981 0.5733 0.233 Uiso 0.35 1 calc PR A 1
H13B H 0.2531 -0.3835 0.6294 0.233 Uiso 0.35 1 calc PR A 1
C13A C 0.3235 -0.3747 0.6438 0.194 Uani 0.65 1 d PD A 2
H13C H 0.2850 -0.3732 0.6061 0.233 Uiso 0.65 1 calc PR A 2
H13D H 0.2935 -0.3625 0.6759 0.233 Uiso 0.65 1 calc PR A 2
C14 C 0.3440 -0.3242 0.6097 0.194 Uani 0.35 1 d PD A 1
H14A H 0.3047 -0.3069 0.5782 0.233 Uiso 0.35 1 calc PR A 1
H14B H 0.3350 -0.3069 0.6463 0.233 Uiso 0.35 1 calc PR A 1
C14A C 0.4143 -0.3507 0.6434 0.194 Uani 0.65 1 d PD A 2
H14C H 0.4539 -0.3598 0.6792 0.233 Uiso 0.65 1 calc PR A 2
H14D H 0.4399 -0.3629 0.6094 0.233 Uiso 0.65 1 calc PR A 2
C15A C 0.3979 -0.2939 0.6401 0.194 Uani 0.65 1 d PD A 2
H15A H 0.3379 -0.2876 0.6222 0.291 Uiso 0.65 1 calc PR A 2
H15B H 0.4375 -0.2776 0.6167 0.291 Uiso 0.65 1 calc PR A 2
H15C H 0.4073 -0.2792 0.6792 0.291 Uiso 0.65 1 calc PR A 2
C15 C 0.4349 -0.3113 0.6002 0.194 Uani 0.35 1 d PD A 1
H15D H 0.4750 -0.3375 0.6191 0.291 Uiso 0.35 1 calc PR A 1
H15E H 0.4511 -0.2771 0.6167 0.291 Uiso 0.35 1 calc PR A 1
H15F H 0.4379 -0.3109 0.5585 0.291 Uiso 0.35 1 calc PR A 1
C16 C 0.1827(5) -0.4105(3) 0.0879(4) 0.055(2) Uani 1 1 d . . .
H16A H 0.2135 -0.4170 0.0565 0.066 Uiso 1 1 calc R . .
C17 C 0.0983(6) -0.4254(3) 0.0817(5) 0.062(2) Uani 1 1 d . . .
H17A H 0.0716 -0.4408 0.0465 0.074 Uiso 1 1 calc R . .
C18 C 0.0526(7) -0.4181(4) 0.1262(5) 0.074(3) Uani 1 1 d . . .
H18A H -0.0062 -0.4289 0.1229 0.089 Uiso 1 1 calc R . .
C19 C 0.0931(6) -0.3948(4) 0.1762(5) 0.068(3) Uani 1 1 d . . .
H19A H 0.0620 -0.3888 0.2077 0.081 Uiso 1 1 calc R . .
C20 C 0.1797(6) -0.3800(3) 0.1805(4) 0.050(2) Uani 1 1 d . . .
C21 C 0.2278(5) -0.3536(3) 0.2318(4) 0.049(2) Uani 1 1 d . . .
C22 C 0.1917(8) -0.3406(4) 0.2801(5) 0.074(3) Uani 1 1 d . . .
H22A H 0.1338 -0.3503 0.2827 0.089 Uiso 1 1 calc R . .
C23 C 0.2393(7) -0.3135(4) 0.3244(5) 0.072(3) Uani 1 1 d . . .
H23A H 0.2154 -0.3060 0.3586 0.087 Uiso 1 1 calc R . .
C24 C 0.3218(9) -0.2972(4) 0.3190(4) 0.078(3) Uani 1 1 d . . .
H24A H 0.3543 -0.2763 0.3479 0.094 Uiso 1 1 calc R . .
C25 C 0.3560(7) -0.3125(3) 0.2695(4) 0.060(2) Uani 1 1 d . . .
H25A H 0.4134 -0.3024 0.2658 0.072 Uiso 1 1 calc R . .
C26 C 0.5493(5) -0.3642(4) 0.1905(4) 0.0508(19) Uani 1 1 d . . .
H26A H 0.5452 -0.4009 0.1921 0.061 Uiso 1 1 calc R . .
C27 C 0.6292(6) -0.3423(4) 0.2058(4) 0.059(2) Uani 1 1 d . . .
H27A H 0.6788 -0.3631 0.2178 0.071 Uiso 1 1 calc R . .
C28 C 0.6358(7) -0.2882(4) 0.2034(4) 0.070(3) Uani 1 1 d . . .
H28A H 0.6895 -0.2712 0.2149 0.083 Uiso 1 1 calc R . .
C29 C 0.5625(6) -0.2609(4) 0.1839(4) 0.061(2) Uani 1 1 d . . .
H29A H 0.5659 -0.2243 0.1814 0.073 Uiso 1 1 calc R . .
C30 C 0.4839(6) -0.2847(3) 0.1679(4) 0.050(2) Uani 1 1 d . . .
C31 C 0.4014(6) -0.2579(3) 0.1435(3) 0.047(2) Uani 1 1 d . . .
C32 C 0.3944(7) -0.2050(4) 0.1366(4) 0.064(2) Uani 1 1 d . . .
H32A H 0.4416 -0.1828 0.1503 0.077 Uiso 1 1 calc R . .
C33 C 0.3178(7) -0.1853(4) 0.1097(5) 0.068(3) Uani 1 1 d . . .
H33A H 0.3113 -0.1489 0.1046 0.082 Uiso 1 1 calc R . .
C34 C 0.2499(6) -0.2174(4) 0.0898(4) 0.060(2) Uani 1 1 d . . .
H34A H 0.1970 -0.2038 0.0703 0.073 Uiso 1 1 calc R . .
C35 C 0.2604(6) -0.2710(3) 0.0990(4) 0.054(2) Uani 1 1 d . . .
H35A H 0.2139 -0.2937 0.0853 0.064 Uiso 1 1 calc R . .
C36 C 0.5187(16) 0.0000 0.2758(13) 0.140(9) Uani 1 2 d S . .
H36A H 0.4889 0.0286 0.2534 0.211 Uiso 0.50 1 calc PR . .
H36B H 0.5136 0.0044 0.3169 0.211 Uiso 0.50 1 calc PR . .
H36C H 0.4922 -0.0330 0.2619 0.211 Uiso 0.50 1 calc PR . .
C37 C 0.6098(16) 0.0000 0.2688(10) 0.101(6) Uani 1 2 d S . .
C38 C 0.2516(10) 0.0000 0.2300(7) 0.098(6) Uani 1 2 d S . .
H38A H 0.2725 -0.0358 0.2350 0.147 Uiso 0.50 1 calc PR . .
H38B H 0.2538 0.0164 0.2680 0.147 Uiso 0.50 1 calc PR . .
H38C H 0.2884 0.0193 0.2069 0.147 Uiso 0.50 1 calc PR . .
C39 C 0.1615(10) 0.0000 0.1998(6) 0.068(4) Uani 1 2 d S . .
C40 C 0.3698(19) 0.0188(11) 0.4678(15) 0.248(10) Uiso 0.50 1 d PD . .
C41 C 0.391(2) 0.0696(11) 0.4809(16) 0.248(10) Uiso 0.50 1 d PD . .
H41A H 0.4095 0.0918 0.4527 0.298 Uiso 0.50 1 calc PR . .
C42 C 0.385(3) 0.0879(15) 0.5355(17) 0.248(10) Uiso 0.50 1 d PD . .
H42A H 0.3999 0.1227 0.5456 0.298 Uiso 0.50 1 calc PR . .
C43 C 0.356(3) 0.056(2) 0.5753(16) 0.248(10) Uiso 0.50 1 d PD . .
H43A H 0.3495 0.0688 0.6124 0.298 Uiso 0.50 1 calc PR . .
C44 C 0.337(3) 0.005(2) 0.5622(16) 0.248(10) Uiso 0.50 1 d PD . .
H44A H 0.3184 -0.0173 0.5907 0.298 Uiso 0.50 1 calc PR . .
C45 C 0.344(3) -0.0148(15) 0.5085(17) 0.248(10) Uiso 0.50 1 d PD . .
H45A H 0.3323 -0.0502 0.4994 0.298 Uiso 0.50 1 calc PR . .
C46 C 0.374(2) 0.0000 0.4118(15) 0.248(10) Uiso 1 2 d SD . .
H46A H 0.3447 -0.0337 0.4068 0.372 Uiso 0.50 1 calc PR . .
H46B H 0.4345 -0.0039 0.4064 0.372 Uiso 0.50 1 calc PR . .
H46C H 0.3449 0.0245 0.3831 0.372 Uiso 0.50 1 calc PR . .
C47 C 0.3296(14) -0.2583(18) 0.4846(19) 0.245(16) Uiso 0.50 1 d PD . .
H47A H 0.3853 -0.2639 0.4739 0.294 Uiso 0.50 1 calc PR . .
C48 C 0.307(2) -0.2124(14) 0.5027(15) 0.245(16) Uiso 0.50 1 d PD . .
H48A H 0.3482 -0.1851 0.5048 0.294 Uiso 0.25 1 calc PR B 2
C49 C 0.230(3) -0.2022(8) 0.5183(18) 0.245(16) Uiso 0.50 1 d PD . .
H49A H 0.2165 -0.1686 0.5311 0.294 Uiso 0.50 1 calc PR . .
C50 C 0.372(5) -0.169(3) 0.507(4) 0.245(16) Uiso 0.25 1 d PD C 1
H50A H 0.3923 -0.1617 0.5475 0.367 Uiso 0.25 1 calc PR C 1
H50B H 0.3444 -0.1385 0.4875 0.367 Uiso 0.25 1 calc PR C 1
H50C H 0.4207 -0.1800 0.4875 0.367 Uiso 0.25 1 calc PR C 1
F1 F 0.4206(6) -0.1214(3) 0.2375(4) 0.129(3) Uani 1 1 d . . .
F2 F 0.4658(5) -0.1978(3) 0.2757(4) 0.126(3) Uani 1 1 d . . .
F3 F 0.4041(6) -0.1786(3) 0.3546(3) 0.121(3) Uani 1 1 d . . .
F4 F 0.3650(6) -0.1027(3) 0.3160(4) 0.137(3) Uani 1 1 d . . .
F5 F 0.3286(5) -0.1776(3) 0.2671(4) 0.115(3) Uani 1 1 d . . .
F6 F 0.5015(5) -0.1245(4) 0.3250(4) 0.135(3) Uani 1 1 d . . .
F7 F 0.2504(5) 0.0000 0.0918(4) 0.088(3) Uani 1 2 d S . .
F8 F 0.2905(5) 0.0000 0.0027(3) 0.0659(19) Uani 1 2 d S . .
F9 F 0.4311(4) 0.0000 0.0440(3) 0.0644(19) Uani 1 2 d S . .
F10 F 0.3924(5) 0.0000 0.1322(3) 0.081(2) Uani 1 2 d S . .
F11 F 0.3419(4) -0.0616(2) 0.0666(3) 0.0848(18) Uani 1 1 d . . .
F12 F 0.0209(4) -0.2239(2) 0.0478(2) 0.0767(16) Uani 1 1 d . . .
F13 F 0.0986(4) -0.2667(2) -0.0101(3) 0.0849(18) Uani 1 1 d . . .
F14 F 0.0224(6) -0.3104(3) 0.0492(3) 0.114(3) Uani 1 1 d . . .
N1 N 0.3810(4) -0.3930(2) 0.0741(3) 0.0401(14) Uani 1 1 d . . .
N2 N 0.3795(4) -0.4442(2) 0.1720(3) 0.0387(14) Uani 1 1 d . . .
N3 N 0.2261(4) -0.3870(2) 0.1354(3) 0.0423(15) Uani 1 1 d . . .
N4 N 0.3112(5) -0.3409(2) 0.2272(3) 0.0488(16) Uani 1 1 d . . .
N5 N 0.4767(5) -0.3376(3) 0.1734(3) 0.0516(17) Uani 1 1 d . . .
N6 N 0.3349(4) -0.2908(2) 0.1267(3) 0.0426(15) Uani 1 1 d . . .
N7 N 0.6800(13) 0.0000 0.2578(11) 0.139(8) Uani 1 2 d S . .
N8 N 0.0954(8) 0.0000 0.1763(5) 0.066(3) Uani 1 2 d S . .
P1 P 0.41408(19) -0.15100(12) 0.29702(14) 0.0748(8) Uani 1 1 d . . .
P2 P 0.3408(2) 0.0000 0.06796(15) 0.0546(8) Uani 1 2 d S . .
P3 P 0.0000 -0.26880(15) 0.0000 0.0678(10) Uani 1 2 d S . .
Ru1 Ru 0.35415(4) -0.36613(2) 0.15215(3) 0.0389(2) Uani 1 1 d . . .
S1 S 0.3830(2) -0.44266(12) 0.39144(11) 0.0814(9) Uani 1 1 d . . .
S2 S 0.3943(3) -0.44356(15) 0.53009(13) 0.1011(11) Uani 1 1 d . . .
S3 S 0.3815(3) -0.4361(2) 0.65802(15) 0.151(2) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
N1 C1 C2 122.0(7) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 121.4(7) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C2 C3 C4 117.7(7) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
C5 C4 C3 117.4(7) . . ?
C5 C4 C4 119.4(4) . 6_545 ?
C3 C4 C4 123.2(4) . 6_545 ?
N1 C5 C4 124.2(7) . . ?
N1 C5 C6 114.6(7) . . ?
C4 C5 C6 121.2(7) . . ?
N2 C6 C6 123.2(4) . 6_545 ?
N2 C6 C5 117.4(6) . . ?
C6 C6 C5 119.4(4) 6_545 . ?
N2 C7 C8 118.6(7) . . ?
N2 C7 C7 122.0(4) . 6_545 ?
C8 C7 C7 119.4(5) . 6_545 ?
C9 C8 C7 119.5(8) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C9 120.9(5) . 6_545 ?
C8 C9 S1 122.5(7) . . ?
C9 C9 S1 116.6(3) 6_545 . ?
C11 C10 S1 122.7(4) . 6_545 ?
C11 C10 S1 122.7(4) . . ?
S1 C10 S1 114.6(7) 6_545 . ?
C10 C11 S2 122.8(4) . . ?
C10 C11 S2 122.8(4) . 6_545 ?
S2 C11 S2 114.3(8) . 6_545 ?
C12 C12 S2 116.6(5) 6_545 . ?
C12 C12 S3 123.8(5) 6_545 . ?
S2 C12 S3 119.5(9) . . ?
C14 C13 S3 119.45(18) . . ?
C14 C13 H13A 107.5 . . ?
S3 C13 H13A 107.5 . . ?
C14 C13 H13B 107.5 . . ?
S3 C13 H13B 107.5 . . ?
H13A C13 H13B 107.0 . . ?
C14A C13A S3 85.30(18) . . ?
C14A C13A H13C 114.4 . . ?
S3 C13A H13C 114.4 . . ?
C14A C13A H13D 114.4 . . ?
S3 C13A H13D 114.4 . . ?
H13C C13A H13D 111.6 . . ?
C15 C14 C13 122.9 . . ?
C15 C14 H14A 106.6 . . ?
C13 C14 H14A 106.6 . . ?
C15 C14 H14B 106.6 . . ?
C13 C14 H14B 106.6 . . ?
H14A C14 H14B 106.6 . . ?
C15A C14A C13A 104.0 . . ?
C15A C14A S3 155.61(11) . . ?
C13A C14A S3 52.51(11) . . ?
C15A C14A H14C 111.0 . . ?
C13A C14A H14C 111.0 . . ?
S3 C14A H14C 76.9 . . ?
C15A C14A H14D 111.0 . . ?
C13A C14A H14D 111.0 . . ?
S3 C14A H14D 86.6 . . ?
H14C C14A H14D 109.0 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
N3 C16 C17 125.0(9) . . ?
N3 C16 H16A 117.5 . . ?
C17 C16 H16A 117.5 . . ?
C18 C17 C16 119.4(10) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 118.7(9) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
C18 C19 C20 119.9(10) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
N3 C20 C19 121.6(8) . . ?
N3 C20 C21 114.6(7) . . ?
C19 C20 C21 123.7(8) . . ?
N4 C21 C22 121.2(9) . . ?
N4 C21 C20 115.1(7) . . ?
C22 C21 C20 123.6(8) . . ?
C23 C22 C21 120.1(10) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 119.7(10) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C25 117.7(10) . . ?
C23 C24 H24A 121.1 . . ?
C25 C24 H24A 121.1 . . ?
N4 C25 C24 122.7(10) . . ?
N4 C25 H25A 118.6 . . ?
C24 C25 H25A 118.6 . . ?
N5 C26 C27 124.5(9) . . ?
N5 C26 H26A 117.8 . . ?
C27 C26 H26A 117.8 . . ?
C26 C27 C28 118.1(9) . . ?
C26 C27 H27A 120.9 . . ?
C28 C27 H27A 120.9 . . ?
C29 C28 C27 117.7(9) . . ?
C29 C28 H28A 121.1 . . ?
C27 C28 H28A 121.1 . . ?
C28 C29 C30 122.1(10) . . ?
C28 C29 H29A 118.9 . . ?
C30 C29 H29A 118.9 . . ?
C29 C30 N5 120.0(8) . . ?
C29 C30 C31 125.5(8) . . ?
N5 C30 C31 114.5(7) . . ?
N6 C31 C32 123.0(8) . . ?
N6 C31 C30 113.6(7) . . ?
C32 C31 C30 123.4(8) . . ?
C33 C32 C31 118.1(9) . . ?
C33 C32 H32A 120.9 . . ?
C31 C32 H32A 120.9 . . ?
C32 C33 C34 120.8(9) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C33 C34 C35 118.5(9) . . ?
C33 C34 H34A 120.7 . . ?
C35 C34 H34A 120.7 . . ?
N6 C35 C34 121.3(9) . . ?
N6 C35 H35A 119.3 . . ?
C34 C35 H35A 119.3 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 C36 174(3) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 C38 178.3(16) . . ?
C40 C40 C45 85(3) 6 6 ?
C40 C40 C41 162.5(14) 6 . ?
C45 C40 C41 90(3) 6 . ?
C40 C40 C45 51.3(15) 6 . ?
C45 C40 C45 33(4) 6 . ?
C41 C40 C45 122(2) . . ?
C40 C40 C46 69.8(12) 6 6 ?
C45 C40 C46 148(4) 6 6 ?
C41 C40 C46 119.6(18) . 6 ?
C45 C40 C46 118.5(18) . 6 ?
C40 C40 C46 69.8(12) 6 . ?
C45 C40 C46 148(4) 6 . ?
C41 C40 C46 119.6(18) . . ?
C45 C40 C46 118.5(18) . . ?
C46 C40 C46 0.000(3) 6 . ?
C40 C41 C42 119(2) . . ?
C40 C41 H41A 120.5 . . ?
C42 C41 H41A 120.5 . . ?
C43 C42 C41 119.7(15) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 120.9(17) . . ?
C42 C43 C45 77.2(19) . 6 ?
C44 C43 C45 44(2) . 6 ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C45 C43 H43A 162.0 6 . ?
C45 C44 C43 120.6(15) . . ?
C45 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C44 C45 C40 118(2) . . ?
C44 C45 C43 57(3) . 6 ?
C40 C45 C43 157(3) . 6 ?
C44 C45 H45A 121.1 . . ?
C40 C45 H45A 121.1 . . ?
C43 C45 H45A 68.6 6 . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C49 118.0(11) . 7_546 ?
C48 C47 H47A 121.0 . . ?
C49 C47 H47A 121.0 7_546 . ?
C47 C48 C49 123.8(16) . . ?
C47 C48 C50 118.4(17) . . ?
C49 C48 C50 117.8(17) . . ?
C47 C48 H48A 118.1 . . ?
C49 C48 H48A 118.1 . . ?
C50 C48 H48A 0.6 . . ?
C48 C49 C47 118.2(11) . 7_546 ?
C48 C49 H49A 120.9 . . ?
C47 C49 H49A 120.9 7_546 . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C1 N1 C5 117.2(7) . . ?
C1 N1 Ru1 127.5(5) . . ?
C5 N1 Ru1 115.0(5) . . ?
C6 N2 C7 114.6(6) . . ?
C6 N2 Ru1 111.9(5) . . ?
C7 N2 Ru1 133.1(5) . . ?
C16 N3 C20 115.4(7) . . ?
C16 N3 Ru1 129.0(6) . . ?
C20 N3 Ru1 115.4(5) . . ?
C25 N4 C21 118.3(8) . . ?
C25 N4 Ru1 126.6(6) . . ?
C21 N4 Ru1 115.1(6) . . ?
C26 N5 C30 117.4(7) . . ?
C26 N5 Ru1 127.6(6) . . ?
C30 N5 Ru1 115.0(5) . . ?
C35 N6 C31 118.2(7) . . ?
C35 N6 Ru1 125.6(6) . . ?
C31 N6 Ru1 116.0(5) . . ?
F3 P1 F4 90.2(5) . . ?
F3 P1 F5 89.8(5) . . ?
F4 P1 F5 93.2(5) . . ?
F3 P1 F2 92.5(5) . . ?
F4 P1 F2 177.0(6) . . ?
F5 P1 F2 88.0(5) . . ?
F3 P1 F6 91.8(5) . . ?
F4 P1 F6 88.1(5) . . ?
F5 P1 F6 177.9(5) . . ?
F2 P1 F6 90.6(5) . . ?
F3 P1 F1 177.7(6) . . ?
F4 P1 F1 87.8(5) . . ?
F5 P1 F1 89.0(5) . . ?
F2 P1 F1 89.4(5) . . ?
F6 P1 F1 89.4(5) . . ?
F11 P2 F11 177.3(6) . 6 ?
F11 P2 F7 91.1(3) . . ?
F11 P2 F7 91.1(3) 6 . ?
F11 P2 F10 90.7(3) . . ?
F11 P2 F10 90.7(3) 6 . ?
F7 P2 F10 91.3(5) . . ?
F11 P2 F9 88.9(3) . . ?
F11 P2 F9 88.9(3) 6 . ?
F7 P2 F9 179.9(5) . . ?
F10 P2 F9 88.8(4) . . ?
F11 P2 F8 89.2(3) . . ?
F11 P2 F8 89.2(3) 6 . ?
F7 P2 F8 89.9(4) . . ?
F10 P2 F8 178.8(5) . . ?
F9 P2 F8 90.0(4) . . ?
F14 P3 F14 93.8(7) 2 . ?
F14 P3 F13 91.8(4) 2 . ?
F14 P3 F13 91.0(4) . . ?
F14 P3 F13 91.0(4) 2 2 ?
F14 P3 F13 91.8(4) . 2 ?
F13 P3 F13 176.0(5) . 2 ?
F14 P3 F12 176.9(4) 2 . ?
F14 P3 F12 89.2(4) . . ?
F13 P3 F12 88.7(3) . . ?
F13 P3 F12 88.5(3) 2 . ?
F14 P3 F12 89.2(4) 2 2 ?
F14 P3 F12 176.9(4) . 2 ?
F13 P3 F12 88.5(3) . 2 ?
F13 P3 F12 88.7(3) 2 2 ?
F12 P3 F12 87.8(4) . 2 ?
N5 Ru1 N6 79.6(3) . . ?
N5 Ru1 N1 91.7(3) . . ?
N6 Ru1 N1 96.0(2) . . ?
N5 Ru1 N3 173.1(3) . . ?
N6 Ru1 N3 95.6(2) . . ?
N1 Ru1 N3 93.7(3) . . ?
N5 Ru1 N4 95.2(3) . . ?
N6 Ru1 N4 84.0(2) . . ?
N1 Ru1 N4 173.0(3) . . ?
N3 Ru1 N4 79.4(3) . . ?
N5 Ru1 N2 98.9(3) . . ?
N6 Ru1 N2 175.0(2) . . ?
N1 Ru1 N2 79.3(2) . . ?
N3 Ru1 N2 86.3(2) . . ?
N4 Ru1 N2 101.0(2) . . ?
C9 S1 C10 96.0(5) . . ?
C11 S2 C12 95.8(6) . . ?
C12 S3 C13A 113.7(5) . . ?
C12 S3 C13 91.0(5) . . ?
C13A S3 C13 22.99(6) . . ?
C12 S3 C14A 112.2(5) . . ?
C13A S3 C14A 42.18(14) . . ?
C13 S3 C14A 52.83(16) . . ?
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
C1 N1 1.356(10) . ?
C1 C2 1.375(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.384(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.427(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(10) . ?
C4 C4 1.444(14) 6_545 ?
C5 N1 1.363(9) . ?
C5 C6 1.444(10) . ?
C6 N2 1.360(9) . ?
C6 C6 1.393(14) 6_545 ?
C7 N2 1.365(9) . ?
C7 C8 1.410(11) . ?
C7 C7 1.436(15) 6_545 ?
C8 C9 1.375(12) . ?
C8 H8A 0.9500 . ?
C9 C9 1.407(18) 6_545 ?
C9 S1 1.735(9) . ?
C10 C11 1.324(19) . ?
C10 S1 1.758(7) 6_545 ?
C10 S1 1.758(7) . ?
C11 S2 1.733(8) . ?
C11 S2 1.733(8) 6_545 ?
C12 C12 1.35(3) 6_545 ?
C12 S2 1.752(12) . ?
C12 S3 1.753(12) . ?
C13 C14 1.6713 . ?
C13 S3 1.943(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13A C14A 1.5491 . ?
C13A S3 1.831(5) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14 C15 1.5057 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14A C15A 1.4872 . ?
C14A S3 2.299(7) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 N3 1.352(11) . ?
C16 C17 1.359(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.359(14) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(14) . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(12) . ?
C19 H19A 0.9500 . ?
C20 N3 1.377(10) . ?
C20 C21 1.480(12) . ?
C21 N4 1.362(10) . ?
C21 C22 1.375(13) . ?
C22 C23 1.371(15) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(16) . ?
C23 H23A 0.9500 . ?
C24 C25 1.400(13) . ?
C24 H24A 0.9500 . ?
C25 N4 1.340(11) . ?
C25 H25A 0.9500 . ?
C26 N5 1.335(10) . ?
C26 C27 1.367(12) . ?
C26 H26A 0.9500 . ?
C27 C28 1.400(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.363(14) . ?
C28 H28A 0.9500 . ?
C29 C30 1.372(12) . ?
C29 H29A 0.9500 . ?
C30 N5 1.377(11) . ?
C30 C31 1.497(12) . ?
C31 N6 1.353(10) . ?
C31 C32 1.378(12) . ?
C32 C33 1.364(14) . ?
C32 H32A 0.9500 . ?
C33 C34 1.370(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.405(13) . ?
C34 H34A 0.9500 . ?
C35 N6 1.345(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.46(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N7 1.16(3) . ?
C38 C39 1.48(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N8 1.094(17) . ?
C40 C40 0.97(5) 6 ?
C40 C45 1.09(3) 6 ?
C40 C41 1.375(19) . ?
C40 C45 1.388(19) . ?
C40 C46 1.40(2) 6 ?
C40 C46 1.40(2) . ?
C41 C42 1.376(18) . ?
C41 H41A 0.9500 . ?
C42 C43 1.367(18) . ?
C42 H42A 0.9500 . ?
C43 C44 1.375(18) . ?
C43 C45 1.87(4) 6 ?
C43 H43A 0.9500 . ?
C44 C45 1.372(17) . ?
C44 H44A 0.9500 . ?
C45 C43 1.87(4) 6 ?
C45 H45A 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.324(17) . ?
C47 C49 1.373(19) 7_546 ?
C47 H47A 0.9500 . ?
C48 C49 1.335(17) . ?
C48 C50 1.492(10) . ?
C48 H48A 0.9500 . ?
C49 C47 1.373(19) 7_546 ?
C49 H49A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
F1 P1 1.602(9) . ?
F2 P1 1.573(8) . ?
F3 P1 1.548(8) . ?
F4 P1 1.562(8) . ?
F5 P1 1.569(7) . ?
F6 P1 1.579(8) . ?
F7 P2 1.591(9) . ?
F8 P2 1.606(8) . ?
F9 P2 1.593(8) . ?
F10 P2 1.593(8) . ?
F11 P2 1.590(6) . ?
F12 P3 1.607(6) . ?
F13 P3 1.592(6) . ?
F14 P3 1.573(7) . ?
N1 Ru1 2.050(6) . ?
N2 Ru1 2.090(6) . ?
N3 Ru1 2.051(7) . ?
N4 Ru1 2.071(7) . ?
N5 Ru1 2.041(7) . ?
N6 Ru1 2.041(7) . ?
P2 F11 1.590(6) 6 ?
P3 F14 1.573(7) 2 ?
P3 F13 1.592(6) 2 ?
P3 F12 1.607(6) 2 ?
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
N1 C1 C2 C3 2.4(12) . . . . ?
C1 C2 C3 C4 -3.3(11) . . . . ?
C2 C3 C4 C5 1.2(10) . . . . ?
C2 C3 C4 C4 178.7(5) . . . 6_545 ?
C3 C4 C5 N1 1.9(11) . . . . ?
C4 C4 C5 N1 -175.7(5) 6_545 . . . ?
C3 C4 C5 C6 179.6(6) . . . . ?
C4 C4 C5 C6 2.0(8) 6_545 . . . ?
N1 C5 C6 N2 -4.5(9) . . . . ?
C4 C5 C6 N2 177.6(7) . . . . ?
N1 C5 C6 C6 175.9(4) . . . 6_545 ?
C4 C5 C6 C6 -2.0(8) . . . 6_545 ?
N2 C7 C8 C9 175.4(8) . . . . ?
C7 C7 C8 C9 -3.8(11) 6_545 . . . ?
C7 C8 C9 C9 3.9(11) . . . 6_545 ?
C7 C8 C9 S1 -176.2(7) . . . . ?
S1 C10 C11 S2 179.1(10) 6_545 . . . ?
S1 C10 C11 S2 -3(2) . . . . ?
S1 C10 C11 S2 3(2) 6_545 . . 6_545 ?
S1 C10 C11 S2 -179.1(10) . . . 6_545 ?
S3 C13 C14 C15 43.53(12) . . . . ?
S3 C13A C14A C15A -172.55(10) . . . . ?
N3 C16 C17 C18 -1.8(15) . . . . ?
C16 C17 C18 C19 1.2(15) . . . . ?
C17 C18 C19 C20 -1.0(15) . . . . ?
C18 C19 C20 N3 1.4(14) . . . . ?
C18 C19 C20 C21 178.5(9) . . . . ?
N3 C20 C21 N4 -0.9(10) . . . . ?
C19 C20 C21 N4 -178.2(8) . . . . ?
N3 C20 C21 C22 176.5(8) . . . . ?
C19 C20 C21 C22 -0.7(14) . . . . ?
N4 C21 C22 C23 1.1(15) . . . . ?
C20 C21 C22 C23 -176.2(9) . . . . ?
C21 C22 C23 C24 3.2(17) . . . . ?
C22 C23 C24 C25 -4.5(16) . . . . ?
C23 C24 C25 N4 1.7(15) . . . . ?
N5 C26 C27 C28 -0.2(14) . . . . ?
C26 C27 C28 C29 -2.2(14) . . . . ?
C27 C28 C29 C30 1.0(15) . . . . ?
C28 C29 C30 N5 2.7(14) . . . . ?
C28 C29 C30 C31 -177.0(9) . . . . ?
C29 C30 C31 N6 174.7(8) . . . . ?
N5 C30 C31 N6 -5.0(10) . . . . ?
C29 C30 C31 C32 -2.9(14) . . . . ?
N5 C30 C31 C32 177.4(8) . . . . ?
N6 C31 C32 C33 -2.5(14) . . . . ?
C30 C31 C32 C33 174.9(8) . . . . ?
C31 C32 C33 C34 -0.3(15) . . . . ?
C32 C33 C34 C35 1.4(15) . . . . ?
C33 C34 C35 N6 0.2(14) . . . . ?
C40 C40 C41 C42 -63(5) 6 . . . ?
C45 C40 C41 C42 9(2) 6 . . . ?
C45 C40 C41 C42 -1(2) . . . . ?
C46 C40 C41 C42 178(2) 6 . . . ?
C46 C40 C41 C42 178(2) . . . . ?
C40 C41 C42 C43 -1(3) . . . . ?
C41 C42 C43 C44 3(5) . . . . ?
C41 C42 C43 C45 -4(3) . . . 6 ?
C42 C43 C44 C45 -1(7) . . . . ?
C45 C43 C44 C45 8.5(19) 6 . . . ?
C43 C44 C45 C40 -1(6) . . . . ?
C43 C44 C45 C43 153(6) . . . 6 ?
C40 C40 C45 C44 163(5) 6 . . . ?
C45 C40 C45 C44 -17(5) 6 . . . ?
C41 C40 C45 C44 3(5) . . . . ?
C46 C40 C45 C44 -177(3) 6 . . . ?
C46 C40 C45 C44 -177(3) . . . . ?
C40 C40 C45 C43 92(9) 6 . . 6 ?
C45 C40 C45 C43 -88(9) 6 . . 6 ?
C41 C40 C45 C43 -68(9) . . . 6 ?
C46 C40 C45 C43 112(9) 6 . . 6 ?
C46 C40 C45 C43 112(9) . . . 6 ?
C49 C47 C48 C49 0.0(19) 7_546 . . . ?
C49 C47 C48 C50 179(3) 7_546 . . . ?
C47 C48 C49 C47 0.0(19) . . . 7_546 ?
C50 C48 C49 C47 -179(3) . . . 7_546 ?
C2 C1 N1 C5 0.7(11) . . . . ?
C2 C1 N1 Ru1 -172.9(6) . . . . ?
C4 C5 N1 C1 -2.9(11) . . . . ?
C6 C5 N1 C1 179.3(6) . . . . ?
C4 C5 N1 Ru1 171.5(6) . . . . ?
C6 C5 N1 Ru1 -6.3(8) . . . . ?
C6 C6 N2 C7 5.4(8) 6_545 . . . ?
C5 C6 N2 C7 -174.1(6) . . . . ?
C6 C6 N2 Ru1 -167.82(15) 6_545 . . . ?
C5 C6 N2 Ru1 12.7(8) . . . . ?
C8 C7 N2 C6 175.5(7) . . . . ?
C7 C7 N2 C6 -5.4(7) 6_545 . . . ?
C8 C7 N2 Ru1 -13.1(11) . . . . ?
C7 C7 N2 Ru1 166.1(3) 6_545 . . . ?
C17 C16 N3 C20 2.1(12) . . . . ?
C17 C16 N3 Ru1 176.4(7) . . . . ?
C19 C20 N3 C16 -1.8(11) . . . . ?
C21 C20 N3 C16 -179.1(7) . . . . ?
C19 C20 N3 Ru1 -176.9(7) . . . . ?
C21 C20 N3 Ru1 5.8(9) . . . . ?
C24 C25 N4 C21 2.5(13) . . . . ?
C24 C25 N4 Ru1 -179.9(7) . . . . ?
C22 C21 N4 C25 -3.9(13) . . . . ?
C20 C21 N4 C25 173.6(7) . . . . ?
C22 C21 N4 Ru1 178.2(7) . . . . ?
C20 C21 N4 Ru1 -4.3(9) . . . . ?
C27 C26 N5 C30 3.8(13) . . . . ?
C27 C26 N5 Ru1 -177.9(7) . . . . ?
C29 C30 N5 C26 -5.0(12) . . . . ?
C31 C30 N5 C26 174.7(7) . . . . ?
C29 C30 N5 Ru1 176.5(6) . . . . ?
C31 C30 N5 Ru1 -3.8(9) . . . . ?
C34 C35 N6 C31 -2.8(12) . . . . ?
C34 C35 N6 Ru1 171.7(6) . . . . ?
C32 C31 N6 C35 4.1(12) . . . . ?
C30 C31 N6 C35 -173.6(7) . . . . ?
C32 C31 N6 Ru1 -170.9(7) . . . . ?
C30 C31 N6 Ru1 11.5(9) . . . . ?
C26 N5 Ru1 N6 -170.8(7) . . . . ?
C30 N5 Ru1 N6 7.5(6) . . . . ?
C26 N5 Ru1 N1 -75.1(7) . . . . ?
C30 N5 Ru1 N1 103.3(6) . . . . ?
C26 N5 Ru1 N3 143(2) . . . . ?
C30 N5 Ru1 N3 -38(3) . . . . ?
C26 N5 Ru1 N4 106.3(7) . . . . ?
C30 N5 Ru1 N4 -75.3(6) . . . . ?
C26 N5 Ru1 N2 4.4(7) . . . . ?
C30 N5 Ru1 N2 -177.3(6) . . . . ?
C35 N6 Ru1 N5 174.8(7) . . . . ?
C31 N6 Ru1 N5 -10.6(6) . . . . ?
C35 N6 Ru1 N1 84.2(7) . . . . ?
C31 N6 Ru1 N1 -101.3(6) . . . . ?
C35 N6 Ru1 N3 -10.1(7) . . . . ?
C31 N6 Ru1 N3 164.4(6) . . . . ?
C35 N6 Ru1 N4 -88.8(7) . . . . ?
C31 N6 Ru1 N4 85.8(6) . . . . ?
C35 N6 Ru1 N2 102(3) . . . . ?
C31 N6 Ru1 N2 -83(3) . . . . ?
C1 N1 Ru1 N5 -77.6(7) . . . . ?
C5 N1 Ru1 N5 108.7(5) . . . . ?
C1 N1 Ru1 N6 2.1(7) . . . . ?
C5 N1 Ru1 N6 -171.6(5) . . . . ?
C1 N1 Ru1 N3 98.1(6) . . . . ?
C5 N1 Ru1 N3 -75.5(5) . . . . ?
C1 N1 Ru1 N4 91(2) . . . . ?
C5 N1 Ru1 N4 -83(2) . . . . ?
C1 N1 Ru1 N2 -176.3(7) . . . . ?
C5 N1 Ru1 N2 10.0(5) . . . . ?
C16 N3 Ru1 N5 142(2) . . . . ?
C20 N3 Ru1 N5 -44(3) . . . . ?
C16 N3 Ru1 N6 96.7(7) . . . . ?
C20 N3 Ru1 N6 -88.9(5) . . . . ?
C16 N3 Ru1 N1 0.4(7) . . . . ?
C20 N3 Ru1 N1 174.7(5) . . . . ?
C16 N3 Ru1 N4 179.5(7) . . . . ?
C20 N3 Ru1 N4 -6.2(5) . . . . ?
C16 N3 Ru1 N2 -78.6(7) . . . . ?
C20 N3 Ru1 N2 95.7(5) . . . . ?
C25 N4 Ru1 N5 3.8(7) . . . . ?
C21 N4 Ru1 N5 -178.5(6) . . . . ?
C25 N4 Ru1 N6 -75.2(7) . . . . ?
C21 N4 Ru1 N6 102.5(6) . . . . ?
C25 N4 Ru1 N1 -164.8(17) . . . . ?
C21 N4 Ru1 N1 13(2) . . . . ?
C25 N4 Ru1 N3 -172.1(7) . . . . ?
C21 N4 Ru1 N3 5.7(5) . . . . ?
C25 N4 Ru1 N2 103.8(7) . . . . ?
C21 N4 Ru1 N2 -78.4(6) . . . . ?
C6 N2 Ru1 N5 -102.1(5) . . . . ?
C7 N2 Ru1 N5 86.3(7) . . . . ?
C6 N2 Ru1 N6 -30(3) . . . . ?
C7 N2 Ru1 N6 158(3) . . . . ?
C6 N2 Ru1 N1 -12.1(5) . . . . ?
C7 N2 Ru1 N1 176.3(7) . . . . ?
C6 N2 Ru1 N3 82.4(5) . . . . ?
C7 N2 Ru1 N3 -89.2(7) . . . . ?
C6 N2 Ru1 N4 160.8(5) . . . . ?
C7 N2 Ru1 N4 -10.8(7) . . . . ?
C8 C9 S1 C10 -177.4(10) . . . . ?
C9 C9 S1 C10 2.5(6) 6_545 . . . ?
C11 C10 S1 C9 177.4(15) . . . . ?
S1 C10 S1 C9 -4.1(10) 6_545 . . . ?
C10 C11 S2 C12 173.7(16) . . . . ?
S2 C11 S2 C12 -9.4(11) 6_545 . . . ?
C12 C12 S2 C11 5.7(7) 6_545 . . . ?
S3 C12 S2 C11 -178.6(9) . . . . ?
C12 C12 S3 C13A -147.5(3) 6_545 . . . ?
S2 C12 S3 C13A 37.1(10) . . . . ?
C12 C12 S3 C13 -143.7(3) 6_545 . . . ?
S2 C12 S3 C13 40.9(8) . . . . ?
C12 C12 S3 C14A 166.50(16) 6_545 . . . ?
S2 C12 S3 C14A -8.9(10) . . . . ?
C14A C13A S3 C12 -97.4(6) . . . . ?
C14A C13A S3 C13 -107.305(17) . . . . ?
C14 C13 S3 C12 -119.0(5) . . . . ?
C14 C13 S3 C13A 51.98(10) . . . . ?
C14 C13 S3 C14A -1.58(9) . . . . ?
C15A C14A S3 C12 119.1(5) . . . . ?
C13A C14A S3 C12 101.4(5) . . . . ?
C15A C14A S3 C13A 17.7(3) . . . . ?
C15A C14A S3 C13 45.6(2) . . . . ?
C13A C14A S3 C13 27.90(4) . . . . ?
