#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:53:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178759 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/13/4101385.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_4101385
loop_
_publ_author_name
'Samec, Joseph S M'
'Ell, Alida H'
'Aberg, Jenny B'
'Privalov, Timofei'
'Eriksson, Lars'
'Bäckvall, Jan-E'
_publ_section_title
;
 Mechanistic study of hydrogen transfer to imines from a
 hydroxycyclopentadienyl ruthenium hydride. Experimental support for a
 mechanism involving coordination of imine to ruthenium prior to
 hydrogen transfer.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14293
_journal_page_last               14305
_journal_paper_doi               10.1021/ja061494o
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C102 H90 Cl4 N4 O6 Ru2'
_chemical_formula_weight         1811.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.033(3)
_cell_angle_beta                 91.522(2)
_cell_angle_gamma                90.048(3)
_cell_formula_units_Z            4
_cell_length_a                   23.9275(7)
_cell_length_b                   14.7281(5)
_cell_length_c                   25.8285(7)
_cell_measurement_temperature    293(2)
_cell_volume                     9098.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77998
_diffrn_reflns_theta_full        33.35
_diffrn_reflns_theta_max         33.35
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    0.505
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3736
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00106(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         30051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0911P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                16128
_reflns_number_total             30051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061494osi20060313_111528.cif
_cod_data_source_block           trans_20
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4101385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -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
Ru1 Ru 0.286819(9) 0.487950(15) 0.447656(8) 0.03468(7) Uani 1 1 d .
C11 C 0.27755(14) 0.6035(2) 0.47766(13) 0.0487(8) Uani 1 1 d .
O11 O 0.27334(14) 0.67312(18) 0.49641(12) 0.0828(9) Uani 1 1 d .
C12 C 0.35636(14) 0.5291(2) 0.42379(13) 0.0474(7) Uani 1 1 d .
O12 O 0.39905(10) 0.55294(18) 0.41201(12) 0.0733(8) Uani 1 1 d .
C101 C 0.23172(12) 0.34814(19) 0.44092(11) 0.0386(6) Uani 1 1 d .
C102 C 0.22336(11) 0.40199(18) 0.48853(11) 0.0355(6) Uani 1 1 d .
C103 C 0.27469(11) 0.40626(17) 0.51758(10) 0.0332(6) Uani 1 1 d .
C104 C 0.31782(11) 0.36475(18) 0.48753(11) 0.0350(6) Uani 1 1 d .
C105 C 0.29250(11) 0.33399(18) 0.43903(11) 0.0347(6) Uani 1 1 d .
O111 O 0.19627(9) 0.33198(15) 0.40582(9) 0.0483(5) Uani 1 1 d .
C121 C 0.16730(12) 0.4321(2) 0.50606(11) 0.0407(6) Uani 1 1 d .
C122 C 0.12083(14) 0.3797(3) 0.49439(14) 0.0572(9) Uani 1 1 d .
H122 H 0.1246 0.3261 0.4758 0.069 Uiso 1 1 calc R
C123 C 0.06821(15) 0.4071(3) 0.51047(18) 0.0755(12) Uani 1 1 d .
H123 H 0.0369 0.3728 0.5012 0.091 Uiso 1 1 calc R
C124 C 0.06217(15) 0.4838(3) 0.53976(17) 0.0720(12) Uani 1 1 d .
H124 H 0.0271 0.5009 0.5510 0.086 Uiso 1 1 calc R
C125 C 0.10813(16) 0.5348(3) 0.55220(15) 0.0617(10) Uani 1 1 d .
H125 H 0.1043 0.5875 0.5717 0.074 Uiso 1 1 calc R
C126 C 0.16063(14) 0.5090(2) 0.53608(14) 0.0512(8) Uani 1 1 d .
H126 H 0.1917 0.5438 0.5456 0.061 Uiso 1 1 calc R
C131 C 0.28178(12) 0.4259(2) 0.57367(11) 0.0390(6) Uani 1 1 d .
C132 C 0.25467(15) 0.3685(2) 0.60783(12) 0.0518(8) Uani 1 1 d .
H132 H 0.2319 0.3221 0.5948 0.062 Uiso 1 1 calc R
C133 C 0.26111(18) 0.3795(3) 0.66063(14) 0.0662(11) Uani 1 1 d .
H133 H 0.2422 0.3414 0.6829 0.079 Uiso 1 1 calc R
C134 C 0.2956(2) 0.4470(3) 0.68058(15) 0.0790(13) Uani 1 1 d .
H134 H 0.3011 0.4533 0.7162 0.095 Uiso 1 1 calc R
C135 C 0.3213(2) 0.5038(3) 0.64734(16) 0.0843(15) Uani 1 1 d .
H135 H 0.3435 0.5508 0.6605 0.101 Uiso 1 1 calc R
C136 C 0.31519(16) 0.4930(3) 0.59429(14) 0.0599(10) Uani 1 1 d .
H136 H 0.3340 0.5319 0.5723 0.072 Uiso 1 1 calc R
C141 C 0.37396(12) 0.3395(2) 0.50814(12) 0.0412(7) Uani 1 1 d .
C142 C 0.38428(14) 0.2489(2) 0.51790(14) 0.0552(9) Uani 1 1 d .
H142 H 0.3570 0.2059 0.5095 0.066 Uiso 1 1 calc R
C143 C 0.43475(19) 0.2210(3) 0.54002(18) 0.0787(13) Uani 1 1 d .
H143 H 0.4412 0.1599 0.5470 0.094 Uiso 1 1 calc R
C144 C 0.4753(2) 0.2850(4) 0.5515(2) 0.0912(15) Uani 1 1 d .
H144 H 0.5095 0.2666 0.5660 0.109 Uiso 1 1 calc R
C145 C 0.46623(18) 0.3734(4) 0.5421(2) 0.0878(15) Uani 1 1 d .
H145 H 0.4940 0.4157 0.5502 0.105 Uiso 1 1 calc R
C146 C 0.41544(16) 0.4020(3) 0.52042(16) 0.0659(10) Uani 1 1 d .
H146 H 0.4093 0.4634 0.5141 0.079 Uiso 1 1 calc R
C151 C 0.31960(13) 0.27890(19) 0.39881(11) 0.0407(7) Uani 1 1 d .
C152 C 0.37437(15) 0.2945(2) 0.38422(13) 0.0537(8) Uani 1 1 d .
H152 H 0.3949 0.3414 0.3996 0.064 Uiso 1 1 calc R
C153 C 0.39872(19) 0.2404(3) 0.34674(16) 0.0742(12) Uani 1 1 d .
H153 H 0.4352 0.2516 0.3369 0.089 Uiso 1 1 calc R
C154 C 0.3687(2) 0.1704(3) 0.32431(17) 0.0854(15) Uani 1 1 d .
H154 H 0.3848 0.1345 0.2992 0.103 Uiso 1 1 calc R
C155 C 0.3148(2) 0.1534(3) 0.33891(15) 0.0725(12) Uani 1 1 d .
H155 H 0.2949 0.1055 0.3239 0.087 Uiso 1 1 calc R
C156 C 0.29010(16) 0.2072(2) 0.37589(12) 0.0527(8) Uani 1 1 d .
H156 H 0.2536 0.1953 0.3854 0.063 Uiso 1 1 calc R
N160 N 0.22948(11) 0.51234(17) 0.37919(9) 0.0439(6) Uani 1 1 d .
C161 C 0.25133(14) 0.5294(2) 0.32574(12) 0.0456(7) Uani 1 1 d .
H161 H 0.2197 0.5255 0.3009 0.055 Uiso 1 1 calc R
C162 C 0.29295(15) 0.4543(2) 0.31266(12) 0.0507(8) Uani 1 1 d .
H16A H 0.3246 0.4565 0.3369 0.061 Uiso 1 1 calc R
H16B H 0.2751 0.3955 0.3160 0.061 Uiso 1 1 calc R
C163 C 0.31351(18) 0.4656(3) 0.25756(14) 0.0628(10) Uani 1 1 d .
H16C H 0.3407 0.4187 0.2506 0.075 Uiso 1 1 calc R
H16D H 0.2823 0.4579 0.2332 0.075 Uiso 1 1 calc R
C164 C 0.33990(16) 0.5580(3) 0.24920(12) 0.0590(9) Uani 1 1 d .
H164 H 0.3735 0.5629 0.2715 0.071 Uiso 1 1 calc R
C165 C 0.29878(17) 0.6328(3) 0.26434(14) 0.0626(10) Uani 1 1 d .
H16E H 0.3168 0.6914 0.2610 0.075 Uiso 1 1 calc R
H16F H 0.2668 0.6315 0.2405 0.075 Uiso 1 1 calc R
C166 C 0.27843(17) 0.6223(2) 0.31978(13) 0.0557(9) Uani 1 1 d .
H16G H 0.3097 0.6283 0.3442 0.067 Uiso 1 1 calc R
H16H H 0.2516 0.6696 0.3271 0.067 Uiso 1 1 calc R
N167 N 0.35616(16) 0.5628(2) 0.19592(12) 0.0827(12) Uani 1 1 d .
H167 H 0.3424 0.5234 0.1746 0.099 Uiso 1 1 calc R
C168 C 0.39254(16) 0.6269(3) 0.17695(14) 0.0614(10) Uani 1 1 d .
C169 C 0.39494(16) 0.6378(3) 0.12307(14) 0.0604(9) Uani 1 1 d .
H169 H 0.3713 0.6034 0.1016 0.072 Uiso 1 1 calc R
C170 C 0.43084(18) 0.6971(3) 0.10152(18) 0.0713(11) Uani 1 1 d .
H170 H 0.4318 0.7034 0.0657 0.086 Uiso 1 1 calc R
C171 C 0.46657(19) 0.7490(3) 0.1337(2) 0.0880(14) Uani 1 1 d .
H171 H 0.4922 0.7886 0.1192 0.106 Uiso 1 1 calc R
C172 C 0.46370(19) 0.7414(3) 0.1858(2) 0.0870(14) Uani 1 1 d .
H172 H 0.4865 0.7776 0.2069 0.104 Uiso 1 1 calc R
C173 C 0.42742(18) 0.6804(3) 0.20798(17) 0.0756(12) Uani 1 1 d .
H173 H 0.4264 0.6754 0.2438 0.091 Uiso 1 1 calc R
C174 C 0.18285(15) 0.5761(3) 0.39206(13) 0.0591(9) Uani 1 1 d .
H17A H 0.1719 0.5644 0.4273 0.071 Uiso 1 1 calc R
H17B H 0.1970 0.6378 0.3908 0.071 Uiso 1 1 calc R
C175 C 0.13226(19) 0.5698(4) 0.35749(16) 0.0844(15) Uani 1 1 d .
C176 C 0.1124(3) 0.6485(6) 0.3324(2) 0.137(3) Uani 1 1 d .
H176 H 0.1308 0.7040 0.3353 0.164 Uiso 1 1 calc R
C177 C 0.0604(4) 0.6366(11) 0.3013(3) 0.216(7) Uani 1 1 d .
H177 H 0.0454 0.6860 0.2834 0.259 Uiso 1 1 calc R
C178 C 0.0339(4) 0.5552(14) 0.2982(5) 0.233(9) Uani 1 1 d .
H178 H 0.0000 0.5505 0.2799 0.279 Uiso 1 1 calc R
C179 C 0.0545(3) 0.4863(9) 0.3198(4) 0.192(5) Uani 1 1 d .
H179 H 0.0377 0.4300 0.3144 0.231 Uiso 1 1 calc R
C180 C 0.1023(2) 0.4926(5) 0.3517(3) 0.113(2) Uani 1 1 d .
H180 H 0.1140 0.4412 0.3698 0.135 Uiso 1 1 calc R
Ru2 Ru 0.205539(10) 0.332993(17) 0.049090(9) 0.04044(8) Uani 1 1 d .
C21 C 0.13267(15) 0.2964(2) 0.06718(15) 0.0570(9) Uani 1 1 d .
O21 O 0.08807(11) 0.2768(2) 0.07560(13) 0.0862(9) Uani 1 1 d .
C22 C 0.21418(15) 0.2211(2) 0.01469(14) 0.0545(8) Uani 1 1 d .
O22 O 0.21762(14) 0.15474(18) -0.00788(12) 0.0862(10) Uani 1 1 d .
C201 C 0.26244(13) 0.46719(19) 0.06551(12) 0.0400(6) Uani 1 1 d .
C202 C 0.20231(13) 0.4853(2) 0.06186(12) 0.0417(7) Uani 1 1 d .
C203 C 0.18191(13) 0.4613(2) 0.01077(12) 0.0422(7) Uani 1 1 d .
C204 C 0.22767(13) 0.4210(2) -0.01658(11) 0.0424(7) Uani 1 1 d .
C205 C 0.27555(13) 0.4171(2) 0.01780(11) 0.0410(7) Uani 1 1 d .
O211 O 0.29415(9) 0.47817(14) 0.10449(8) 0.0478(5) Uani 1 1 d .
C221 C 0.17214(13) 0.5403(2) 0.09991(12) 0.0436(7) Uani 1 1 d .
C222 C 0.19939(16) 0.6136(2) 0.12388(13) 0.0551(8) Uani 1 1 d .
H222 H 0.2364 0.6262 0.1163 0.066 Uiso 1 1 calc R
C223 C 0.1717(2) 0.6679(3) 0.15905(16) 0.0731(12) Uani 1 1 d .
H223 H 0.1902 0.7169 0.1746 0.088 Uiso 1 1 calc R
C224 C 0.1171(2) 0.6493(3) 0.17092(17) 0.0787(13) Uani 1 1 d .
H224 H 0.0986 0.6858 0.1943 0.094 Uiso 1 1 calc R
C225 C 0.09038(17) 0.5772(3) 0.14820(15) 0.0674(11) Uani 1 1 d .
H225 H 0.0537 0.5642 0.1567 0.081 Uiso 1 1 calc R
C226 C 0.11710(15) 0.5235(2) 0.11272(14) 0.0556(9) Uani 1 1 d .
H226 H 0.0979 0.4753 0.0972 0.067 Uiso 1 1 calc R
C231 C 0.12846(14) 0.4922(2) -0.01400(12) 0.0467(7) Uani 1 1 d .
C232 C 0.12145(16) 0.5845(3) -0.02076(15) 0.0608(9) Uani 1 1 d .
H232 H 0.1490 0.6239 -0.0082 0.073 Uiso 1 1 calc R
C233 C 0.0741(2) 0.6200(3) -0.04586(18) 0.0784(12) Uani 1 1 d .
H233 H 0.0706 0.6823 -0.0507 0.094 Uiso 1 1 calc R
C234 C 0.0323(2) 0.5621(4) -0.06350(18) 0.0786(12) Uani 1 1 d .
H234 H 0.0004 0.5851 -0.0801 0.094 Uiso 1 1 calc R
C235 C 0.0383(2) 0.4704(4) -0.0563(2) 0.0876(14) Uani 1 1 d .
H235 H 0.0103 0.4312 -0.0681 0.105 Uiso 1 1 calc R
C236 C 0.08589(18) 0.4354(3) -0.03142(17) 0.0708(11) Uani 1 1 d .
H236 H 0.0891 0.3731 -0.0265 0.085 Uiso 1 1 calc R
C241 C 0.22768(13) 0.4048(2) -0.07348(11) 0.0446(7) Uani 1 1 d .
C242 C 0.19233(17) 0.3458(3) -0.09901(13) 0.0613(10) Uani 1 1 d .
H242 H 0.1672 0.3114 -0.0803 0.074 Uiso 1 1 calc R
C243 C 0.1936(2) 0.3367(3) -0.15260(15) 0.0773(13) Uani 1 1 d .
H243 H 0.1685 0.2977 -0.1695 0.093 Uiso 1 1 calc R
C244 C 0.2312(2) 0.3843(3) -0.18064(14) 0.0748(12) Uani 1 1 d .
H244 H 0.2325 0.3766 -0.2163 0.090 Uiso 1 1 calc R
C245 C 0.26725(18) 0.4439(3) -0.15566(15) 0.0671(11) Uani 1 1 d .
H245 H 0.2928 0.4769 -0.1746 0.080 Uiso 1 1 calc R
C246 C 0.26554(16) 0.4548(2) -0.10214(13) 0.0557(9) Uani 1 1 d .
H246 H 0.2897 0.4955 -0.0855 0.067 Uiso 1 1 calc R
C251 C 0.33274(13) 0.3871(2) 0.00437(13) 0.0493(8) Uani 1 1 d .
C252 C 0.34196(15) 0.3174(2) -0.03010(14) 0.0542(8) Uani 1 1 d .
H252 H 0.3117 0.2864 -0.0450 0.065 Uiso 1 1 calc R
C253 C 0.39555(19) 0.2932(3) -0.04271(17) 0.0776(12) Uani 1 1 d .
H253 H 0.4011 0.2455 -0.0656 0.093 Uiso 1 1 calc R
C254 C 0.4400(2) 0.3379(4) -0.0223(2) 0.1055(19) Uani 1 1 d .
H254 H 0.4759 0.3211 -0.0313 0.127 Uiso 1 1 calc R
C255 C 0.43266(19) 0.4077(4) 0.0117(2) 0.1078(19) Uani 1 1 d .
H255 H 0.4635 0.4385 0.0258 0.129 Uiso 1 1 calc R
C256 C 0.37846(16) 0.4328(3) 0.02540(18) 0.0808(14) Uani 1 1 d .
H256 H 0.3733 0.4802 0.0486 0.097 Uiso 1 1 calc R
N260 N 0.25589(11) 0.29519(18) 0.12056(10) 0.0460(6) Uani 1 1 d .
C261 C 0.23049(14) 0.2793(2) 0.17235(12) 0.0478(7) Uani 1 1 d .
H261 H 0.2611 0.2793 0.1983 0.057 Uiso 1 1 calc R
C262 C 0.19208(15) 0.3577(2) 0.18531(13) 0.0509(8) Uani 1 1 d .
H26A H 0.2122 0.4146 0.1818 0.061 Uiso 1 1 calc R
H26B H 0.1605 0.3585 0.1610 0.061 Uiso 1 1 calc R
C263 C 0.17097(17) 0.3497(2) 0.24003(13) 0.0589(9) Uani 1 1 d .
H26C H 0.1452 0.3989 0.2465 0.071 Uiso 1 1 calc R
H26D H 0.2022 0.3552 0.2645 0.071 Uiso 1 1 calc R
C264 C 0.14157(15) 0.2593(2) 0.24839(13) 0.0541(8) Uani 1 1 d .
H264 H 0.1076 0.2576 0.2263 0.065 Uiso 1 1 calc R
C265 C 0.17914(17) 0.1804(2) 0.23329(15) 0.0608(10) Uani 1 1 d .
H26E H 0.1586 0.1239 0.2362 0.073 Uiso 1 1 calc R
H26F H 0.2111 0.1777 0.2571 0.073 Uiso 1 1 calc R
C266 C 0.19991(17) 0.1901(2) 0.17737(14) 0.0590(9) Uani 1 1 d .
H26G H 0.2248 0.1403 0.1695 0.071 Uiso 1 1 calc R
H26H H 0.1684 0.1882 0.1530 0.071 Uiso 1 1 calc R
N267 N 0.12531(15) 0.2547(2) 0.30229(12) 0.0780(11) Uani 1 1 d .
H267 H 0.1419 0.2910 0.3238 0.094 Uiso 1 1 calc R
C268 C 0.08601(17) 0.1976(3) 0.32143(16) 0.0652(10) Uani 1 1 d .
C269 C 0.05197(17) 0.1427(3) 0.2894(2) 0.0767(12) Uani 1 1 d .
H269 H 0.0550 0.1449 0.2535 0.092 Uiso 1 1 calc R
C270 C 0.0134(2) 0.0847(4) 0.3121(3) 0.109(2) Uani 1 1 d .
H270 H -0.0088 0.0469 0.2913 0.130 Uiso 1 1 calc R
C271 C 0.0080(3) 0.0830(5) 0.3658(4) 0.131(3) Uani 1 1 d .
H271 H -0.0185 0.0455 0.3805 0.157 Uiso 1 1 calc R
C272 C 0.0419(3) 0.1371(5) 0.3969(3) 0.121(2) Uani 1 1 d .
H272 H 0.0387 0.1354 0.4327 0.145 Uiso 1 1 calc R
C273 C 0.0801(2) 0.1928(3) 0.37509(19) 0.0899(15) Uani 1 1 d .
H273 H 0.1028 0.2287 0.3965 0.108 Uiso 1 1 calc R
C274 C 0.29858(15) 0.2238(2) 0.10799(13) 0.0545(8) Uani 1 1 d .
H27A H 0.2799 0.1653 0.1064 0.065 Uiso 1 1 calc R
H27B H 0.3124 0.2363 0.0738 0.065 Uiso 1 1 calc R
C275 C 0.34783(16) 0.2161(3) 0.14496(14) 0.0608(10) Uani 1 1 d .
C276 C 0.3651(2) 0.1320(3) 0.16362(16) 0.0798(13) Uani 1 1 d .
H276 H 0.3431 0.0813 0.1562 0.096 Uiso 1 1 calc R
C277 C 0.4132(3) 0.1216(5) 0.1925(2) 0.109(2) Uani 1 1 d .
H277 H 0.4240 0.0642 0.2040 0.131 Uiso 1 1 calc R
C278 C 0.4454(3) 0.1948(7) 0.2043(2) 0.123(2) Uani 1 1 d .
H278 H 0.4786 0.1874 0.2234 0.147 Uiso 1 1 calc R
C279 C 0.38121(19) 0.2910(4) 0.15797(19) 0.0861(13) Uani 1 1 d .
H279 H 0.3709 0.3484 0.1461 0.103 Uiso 1 1 calc R
C280 C 0.4291(2) 0.2812(6) 0.1882(2) 0.115(2) Uani 1 1 d .
H280 H 0.4503 0.3317 0.1977 0.138 Uiso 1 1 calc R
Cl1 Cl 0.12061(7) 0.40691(12) -0.27733(7) 0.1252(5) Uani 1 1 d .
Cl2 Cl 0.39498(8) 0.77581(13) 0.35870(8) 0.1408(6) Uani 1 1 d .
Cl3 Cl 0.41303(13) 0.4200(2) 0.78680(15) 0.2341(14) Uani 1 1 d .
Cl4 Cl 0.06553(17) 0.0519(2) 0.13200(16) 0.2731(18) Uani 1 1 d .
C301 C 0.1054(3) 0.3882(4) -0.3423(2) 0.120(2) Uani 1 1 d .
H30A H 0.0691 0.4140 -0.3509 0.143 Uiso 1 1 calc R
H30B H 0.1329 0.4195 -0.3627 0.143 Uiso 1 1 calc R
C401 C 0.0551(7) -0.0519(10) 0.1529(4) 0.349(11) Uani 1 1 d .
H40A H 0.0685 -0.0940 0.1271 0.419 Uiso 1 1 calc R
H40B H 0.0151 -0.0613 0.1553 0.419 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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C11 Ru1 C12 87.66(14) . .
C11 Ru1 C103 97.89(12) . .
C12 Ru1 C103 125.50(13) . .
C11 Ru1 C104 126.35(13) . .
C12 Ru1 C104 97.35(12) . .
C103 Ru1 C104 38.28(9) . .
C11 Ru1 N160 95.90(13) . .
C12 Ru1 N160 102.54(13) . .
C103 Ru1 N160 130.28(10) . .
C104 Ru1 N160 133.87(10) . .
C11 Ru1 C102 103.03(12) . .
C12 Ru1 C102 160.11(13) . .
C103 Ru1 C102 37.23(10) . .
C104 Ru1 C102 62.79(10) . .
N160 Ru1 C102 93.11(10) . .
C11 Ru1 C105 160.84(12) . .
C12 Ru1 C105 103.36(12) . .
C103 Ru1 C105 62.95(10) . .
C104 Ru1 C105 37.62(10) . .
N160 Ru1 C105 96.90(10) . .
C102 Ru1 C105 62.09(9) . .
C11 Ru1 C101 135.97(12) . .
C12 Ru1 C101 136.35(11) . .
C103 Ru1 C101 60.98(10) . .
C104 Ru1 C101 60.99(11) . .
N160 Ru1 C101 76.23(10) . .
C102 Ru1 C101 36.39(9) . .
C105 Ru1 C101 36.04(9) . .
O11 C11 Ru1 178.2(4) . .
O12 C12 Ru1 176.4(3) . .
O111 C101 C105 127.0(3) . .
O111 C101 C102 126.9(3) . .
C105 C101 C102 105.0(2) . .
O111 C101 Ru1 124.5(2) . .
C105 C101 Ru1 65.87(14) . .
C102 C101 Ru1 64.88(14) . .
C103 C102 C101 109.1(2) . .
C103 C102 C121 126.6(2) . .
C101 C102 C121 123.5(3) . .
C103 C102 Ru1 68.96(14) . .
C101 C102 Ru1 78.73(15) . .
C121 C102 Ru1 126.49(19) . .
C102 C103 C104 108.5(2) . .
C102 C103 C131 126.7(2) . .
C104 C103 C131 122.9(3) . .
C102 C103 Ru1 73.81(15) . .
C104 C103 Ru1 71.23(15) . .
C131 C103 Ru1 133.09(19) . .
C103 C104 C105 108.0(2) . .
C103 C104 C141 124.7(2) . .
C105 C104 C141 125.9(2) . .
C103 C104 Ru1 70.49(15) . .
C105 C104 Ru1 74.06(16) . .
C141 C104 Ru1 131.8(2) . .
C104 C105 C101 108.5(2) . .
C104 C105 C151 126.6(3) . .
C101 C105 C151 123.6(3) . .
C104 C105 Ru1 68.32(15) . .
C101 C105 Ru1 78.10(15) . .
C151 C105 Ru1 129.86(19) . .
C122 C121 C126 118.4(3) . .
C122 C121 C102 119.5(3) . .
C126 C121 C102 122.0(3) . .
C121 C122 C123 120.1(4) . .
C121 C122 H122 119.9 . .
C123 C122 H122 119.9 . .
C124 C123 C122 120.8(4) . .
C124 C123 H123 119.6 . .
C122 C123 H123 119.6 . .
C125 C124 C123 119.2(3) . .
C125 C124 H124 120.4 . .
C123 C124 H124 120.4 . .
C124 C125 C126 120.6(4) . .
C124 C125 H125 119.7 . .
C126 C125 H125 119.7 . .
C121 C126 C125 120.8(3) . .
C121 C126 H126 119.6 . .
C125 C126 H126 119.6 . .
C136 C131 C132 117.9(3) . .
C136 C131 C103 124.8(3) . .
C132 C131 C103 117.3(3) . .
C133 C132 C131 120.9(3) . .
C133 C132 H132 119.5 . .
C131 C132 H132 119.5 . .
C132 C133 C134 120.2(3) . .
C132 C133 H133 119.9 . .
C134 C133 H133 119.9 . .
C135 C134 C133 118.9(4) . .
C135 C134 H134 120.5 . .
C133 C134 H134 120.5 . .
C134 C135 C136 121.2(4) . .
C134 C135 H135 119.4 . .
C136 C135 H135 119.4 . .
C131 C136 C135 120.9(3) . .
C131 C136 H136 119.6 . .
C135 C136 H136 119.6 . .
C142 C141 C146 118.5(3) . .
C142 C141 C104 117.8(3) . .
C146 C141 C104 123.6(3) . .
C141 C142 C143 120.9(4) . .
C141 C142 H142 119.6 . .
C143 C142 H142 119.6 . .
C144 C143 C142 119.1(4) . .
C144 C143 H143 120.4 . .
C142 C143 H143 120.4 . .
C145 C144 C143 120.9(4) . .
C145 C144 H144 119.5 . .
C143 C144 H144 119.5 . .
C144 C145 C146 120.3(4) . .
C144 C145 H145 119.9 . .
C146 C145 H145 119.9 . .
C141 C146 C145 120.3(4) . .
C141 C146 H146 119.9 . .
C145 C146 H146 119.9 . .
C152 C151 C156 118.7(3) . .
C152 C151 C105 122.2(3) . .
C156 C151 C105 119.1(3) . .
C151 C152 C153 120.5(3) . .
C151 C152 H152 119.7 . .
C153 C152 H152 119.7 . .
C154 C153 C152 119.8(4) . .
C154 C153 H153 120.1 . .
C152 C153 H153 120.1 . .
C155 C154 C153 120.3(3) . .
C155 C154 H154 119.9 . .
C153 C154 H154 119.9 . .
C154 C155 C156 120.4(4) . .
C154 C155 H155 119.8 . .
C156 C155 H155 119.8 . .
C155 C156 C151 120.3(4) . .
C155 C156 H156 119.8 . .
C151 C156 H156 119.8 . .
C174 N160 C161 112.0(2) . .
C174 N160 Ru1 111.67(19) . .
C161 N160 Ru1 121.95(19) . .
N160 C161 C166 113.6(3) . .
N160 C161 C162 108.9(2) . .
C166 C161 C162 110.2(3) . .
N160 C161 H161 108.0 . .
C166 C161 H161 108.0 . .
C162 C161 H161 108.0 . .
C163 C162 C161 110.7(3) . .
C163 C162 H16A 109.5 . .
C161 C162 H16A 109.5 . .
C163 C162 H16B 109.5 . .
C161 C162 H16B 109.5 . .
H16A C162 H16B 108.1 . .
C164 C163 C162 112.1(3) . .
C164 C163 H16C 109.2 . .
C162 C163 H16C 109.2 . .
C164 C163 H16D 109.2 . .
C162 C163 H16D 109.2 . .
H16C C163 H16D 107.9 . .
N167 C164 C163 107.7(3) . .
N167 C164 C165 113.5(3) . .
C163 C164 C165 109.6(3) . .
N167 C164 H164 108.7 . .
C163 C164 H164 108.7 . .
C165 C164 H164 108.7 . .
C166 C165 C164 112.8(3) . .
C166 C165 H16E 109.0 . .
C164 C165 H16E 109.0 . .
C166 C165 H16F 109.0 . .
C164 C165 H16F 109.0 . .
H16E C165 H16F 107.8 . .
C161 C166 C165 109.4(3) . .
C161 C166 H16G 109.8 . .
C165 C166 H16G 109.8 . .
C161 C166 H16H 109.8 . .
C165 C166 H16H 109.8 . .
H16G C166 H16H 108.2 . .
C168 N167 C164 124.1(3) . .
C168 N167 H167 117.9 . .
C164 N167 H167 117.9 . .
N167 C168 C173 123.9(4) . .
N167 C168 C169 118.2(3) . .
C173 C168 C169 117.9(3) . .
C170 C169 C168 121.6(4) . .
C170 C169 H169 119.2 . .
C168 C169 H169 119.2 . .
C169 C170 C171 119.4(4) . .
C169 C170 H170 120.3 . .
C171 C170 H170 120.3 . .
C172 C171 C170 119.8(4) . .
C172 C171 H171 120.1 . .
C170 C171 H171 120.1 . .
C171 C172 C173 121.0(4) . .
C171 C172 H172 119.5 . .
C173 C172 H172 119.5 . .
C172 C173 C168 120.2(4) . .
C172 C173 H173 119.9 . .
C168 C173 H173 119.9 . .
C175 C174 N160 115.2(3) . .
C175 C174 H17A 108.5 . .
N160 C174 H17A 108.5 . .
C175 C174 H17B 108.5 . .
N160 C174 H17B 108.5 . .
H17A C174 H17B 107.5 . .
C180 C175 C176 118.2(6) . .
C180 C175 C174 122.7(5) . .
C176 C175 C174 119.0(6) . .
C175 C176 C177 115.1(8) . .
C175 C176 H176 122.5 . .
C177 C176 H176 122.5 . .
C178 C177 C176 121.5(10) . .
C178 C177 H177 119.2 . .
C176 C177 H177 119.2 . .
C179 C178 C177 120.7(11) . .
C179 C178 H178 119.6 . .
C177 C178 H178 119.6 . .
C178 C179 C180 121.1(13) . .
C178 C179 H179 119.4 . .
C180 C179 H179 119.4 . .
C175 C180 C179 123.0(8) . .
C175 C180 H180 118.5 . .
C179 C180 H180 118.5 . .
C22 Ru2 C21 88.93(15) . .
C22 Ru2 C203 124.67(14) . .
C21 Ru2 C203 97.34(14) . .
C22 Ru2 C204 96.87(13) . .
C21 Ru2 C204 126.62(15) . .
C203 Ru2 C204 38.28(10) . .
C22 Ru2 N260 96.12(13) . .
C21 Ru2 N260 101.73(13) . .
C203 Ru2 N260 135.10(11) . .
C204 Ru2 N260 129.93(11) . .
C22 Ru2 C205 102.67(12) . .
C21 Ru2 C205 160.62(14) . .
C203 Ru2 C205 63.30(11) . .
C204 Ru2 C205 37.43(11) . .
N260 Ru2 C205 92.52(10) . .
C22 Ru2 C202 159.53(13) . .
C21 Ru2 C202 102.10(13) . .
C203 Ru2 C202 37.50(11) . .
C204 Ru2 C202 62.70(11) . .
N260 Ru2 C202 98.39(11) . .
C205 Ru2 C202 62.42(10) . .
C22 Ru2 C201 136.42(13) . .
C21 Ru2 C201 134.64(13) . .
C203 Ru2 C201 61.06(11) . .
C204 Ru2 C201 60.82(11) . .
N260 Ru2 C201 76.89(10) . .
C205 Ru2 C201 36.53(9) . .
C202 Ru2 C201 36.11(10) . .
O21 C21 Ru2 176.2(4) . .
O22 C22 Ru2 176.8(4) . .
O211 C201 C202 126.9(3) . .
O211 C201 C205 126.6(3) . .
C202 C201 C205 105.5(3) . .
O211 C201 Ru2 124.6(2) . .
C202 C201 Ru2 65.93(16) . .
C205 C201 Ru2 65.11(15) . .
C203 C202 C201 108.9(3) . .
C203 C202 C221 125.8(3) . .
C201 C202 C221 123.7(3) . .
C203 C202 Ru2 68.74(16) . .
C201 C202 Ru2 77.97(17) . .
C221 C202 Ru2 131.2(2) . .
C202 C203 C204 107.8(3) . .
C202 C203 C231 126.0(3) . .
C204 C203 C231 124.7(3) . .
C202 C203 Ru2 73.76(18) . .
C204 C203 Ru2 71.20(17) . .
C231 C203 Ru2 131.6(2) . .
C205 C204 C203 108.5(2) . .
C205 C204 C241 125.8(3) . .
C203 C204 C241 124.6(3) . .
C205 C204 Ru2 72.79(17) . .
C203 C204 Ru2 70.52(16) . .
C241 C204 Ru2 132.1(2) . .
C204 C205 C201 108.2(3) . .
C204 C205 C251 126.4(3) . .
C201 C205 C251 124.1(3) . .
C204 C205 Ru2 69.78(16) . .
C201 C205 Ru2 78.35(16) . .
C251 C205 Ru2 128.2(2) . .
C226 C221 C222 117.8(3) . .
C226 C221 C202 123.0(3) . .
C222 C221 C202 119.2(3) . .
C223 C222 C221 120.6(4) . .
C223 C222 H222 119.7 . .
C221 C222 H222 119.7 . .
C224 C223 C222 120.1(4) . .
C224 C223 H223 119.9 . .
C222 C223 H223 119.9 . .
C225 C224 C223 119.7(3) . .
C225 C224 H224 120.1 . .
C223 C224 H224 120.1 . .
C224 C225 C226 120.7(4) . .
C224 C225 H225 119.6 . .
C226 C225 H225 119.6 . .
C225 C226 C221 121.0(4) . .
C225 C226 H226 119.5 . .
C221 C226 H226 119.5 . .
C232 C231 C236 117.9(4) . .
C232 C231 C203 117.2(3) . .
C236 C231 C203 125.0(3) . .
C231 C232 C233 121.6(4) . .
C231 C232 H232 119.2 . .
C233 C232 H232 119.2 . .
C234 C233 C232 119.6(4) . .
C234 C233 H233 120.2 . .
C232 C233 H233 120.2 . .
C235 C234 C233 119.3(4) . .
C235 C234 H234 120.3 . .
C233 C234 H234 120.3 . .
C234 C235 C236 120.7(5) . .
C234 C235 H235 119.6 . .
C236 C235 H235 119.6 . .
C231 C236 C235 120.8(4) . .
C231 C236 H236 119.6 . .
C235 C236 H236 119.6 . .
C242 C241 C246 118.7(3) . .
C242 C241 C204 124.1(3) . .
C246 C241 C204 117.2(3) . .
C241 C242 C243 120.7(3) . .
C241 C242 H242 119.7 . .
C243 C242 H242 119.7 . .
C244 C243 C242 120.7(4) . .
C244 C243 H243 119.6 . .
C242 C243 H243 119.6 . .
C243 C244 C245 119.5(3) . .
C243 C244 H244 120.3 . .
C245 C244 H244 120.3 . .
C244 C245 C246 120.2(3) . .
C244 C245 H245 119.9 . .
C246 C245 H245 119.9 . .
C245 C246 C241 120.2(4) . .
C245 C246 H246 119.9 . .
C241 C246 H246 119.9 . .
C252 C251 C256 118.4(3) . .
C252 C251 C205 122.4(3) . .
C256 C251 C205 119.2(3) . .
C253 C252 C251 120.7(4) . .
C253 C252 H252 119.6 . .
C251 C252 H252 119.6 . .
C254 C253 C252 120.7(4) . .
C254 C253 H253 119.6 . .
C252 C253 H253 119.6 . .
C253 C254 C255 120.4(4) . .
C253 C254 H254 119.8 . .
C255 C254 H254 119.8 . .
C254 C255 C256 119.7(5) . .
C254 C255 H255 120.1 . .
C256 C255 H255 120.1 . .
C251 C256 C255 120.0(4) . .
C251 C256 H256 120.0 . .
C255 C256 H256 120.0 . .
C261 N260 C274 112.0(2) . .
C261 N260 Ru2 123.3(2) . .
C274 N260 Ru2 110.36(19) . .
N260 C261 C266 114.9(3) . .
N260 C261 C262 109.8(3) . .
C266 C261 C262 110.2(3) . .
N260 C261 H261 107.2 . .
C266 C261 H261 107.2 . .
C262 C261 H261 107.2 . .
C263 C262 C261 111.3(3) . .
C263 C262 H26A 109.4 . .
C261 C262 H26A 109.4 . .
C263 C262 H26B 109.4 . .
C261 C262 H26B 109.4 . .
H26A C262 H26B 108.0 . .
C262 C263 C264 111.5(3) . .
C262 C263 H26C 109.3 . .
C264 C263 H26C 109.3 . .
C262 C263 H26D 109.3 . .
C264 C263 H26D 109.3 . .
H26C C263 H26D 108.0 . .
N267 C264 C263 108.2(3) . .
N267 C264 C265 112.5(3) . .
C263 C264 C265 110.6(3) . .
N267 C264 H264 108.5 . .
C263 C264 H264 108.5 . .
C265 C264 H264 108.5 . .
C264 C265 C266 111.9(3) . .
C264 C265 H26E 109.2 . .
C266 C265 H26E 109.2 . .
C264 C265 H26F 109.2 . .
C266 C265 H26F 109.2 . .
H26E C265 H26F 107.9 . .
C261 C266 C265 109.2(3) . .
C261 C266 H26G 109.8 . .
C265 C266 H26G 109.8 . .
C261 C266 H26H 109.8 . .
C265 C266 H26H 109.8 . .
H26G C266 H26H 108.3 . .
C268 N267 C264 125.4(3) . .
C268 N267 H267 117.3 . .
C264 N267 H267 117.3 . .
N267 C268 C273 118.7(4) . .
N267 C268 C269 122.4(4) . .
C273 C268 C269 118.9(4) . .
C270 C269 C268 118.9(5) . .
C270 C269 H269 120.6 . .
C268 C269 H269 120.6 . .
C271 C270 C269 120.6(6) . .
C271 C270 H270 119.7 . .
C269 C270 H270 119.7 . .
C272 C271 C270 119.9(5) . .
C272 C271 H271 120.0 . .
C270 C271 H271 120.0 . .
C273 C272 C271 119.9(6) . .
C273 C272 H272 120.1 . .
C271 C272 H272 120.1 . .
C272 C273 C268 121.8(6) . .
C272 C273 H273 119.1 . .
C268 C273 H273 119.1 . .
C275 C274 N260 116.2(3) . .
C275 C274 H27A 108.2 . .
N260 C274 H27A 108.2 . .
C275 C274 H27B 108.2 . .
N260 C274 H27B 108.2 . .
H27A C274 H27B 107.4 . .
C276 C275 C279 117.2(4) . .
C276 C275 C274 120.7(4) . .
C279 C275 C274 121.8(4) . .
C277 C276 C275 122.0(5) . .
C277 C276 H276 119.0 . .
C275 C276 H276 119.0 . .
C278 C277 C276 120.0(6) . .
C278 C277 H277 120.0 . .
C276 C277 H277 120.0 . .
C277 C278 C280 120.4(6) . .
C277 C278 H278 119.8 . .
C280 C278 H278 119.8 . .
C280 C279 C275 120.9(5) . .
C280 C279 H279 119.5 . .
C275 C279 H279 119.5 . .
C279 C280 C278 119.4(6) . .
C279 C280 H280 120.3 . .
C278 C280 H280 120.3 . .
Cl2 C301 Cl1 113.2(3) 2_545 .
Cl2 C301 H30A 108.9 2_545 .
Cl1 C301 H30A 108.9 . .
Cl2 C301 H30B 108.9 2_545 .
Cl1 C301 H30B 108.9 . .
H30A C301 H30B 107.7 . .
Cl4 C401 Cl3 116.2(5) . 2_546
Cl4 C401 H40A 108.2 . .
Cl3 C401 H40A 108.2 2_546 .
Cl4 C401 H40B 108.2 . .
Cl3 C401 H40B 108.2 2_546 .
H40A C401 H40B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C11 1.886(3) .
Ru1 C12 1.889(3) .
Ru1 C103 2.196(3) .
Ru1 C104 2.206(3) .
Ru1 N160 2.239(3) .
Ru1 C102 2.260(2) .
Ru1 C105 2.283(3) .
Ru1 C101 2.448(3) .
C11 O11 1.139(4) .
C12 O12 1.129(4) .
C101 O111 1.248(4) .
C101 C105 1.472(4) .
C101 C102 1.481(4) .
C102 C103 1.424(4) .
C102 C121 1.495(4) .
C103 C104 1.444(3) .
C103 C131 1.482(4) .
C104 C105 1.449(4) .
C104 C141 1.480(4) .
C105 C151 1.481(4) .
C121 C122 1.380(4) .
C121 C126 1.385(4) .
C122 C123 1.396(5) .
C122 H122 0.9300 .
C123 C124 1.370(6) .
C123 H123 0.9300 .
C124 C125 1.362(6) .
C124 H124 0.9300 .
C125 C126 1.387(4) .
C125 H125 0.9300 .
C126 H126 0.9300 .
C131 C136 1.370(4) .
C131 C132 1.394(4) .
C132 C133 1.378(5) .
C132 H132 0.9300 .
C133 C134 1.382(6) .
C133 H133 0.9300 .
C134 C135 1.359(6) .
C134 H134 0.9300 .
C135 C136 1.383(5) .
C135 H135 0.9300 .
C136 H136 0.9300 .
C141 C142 1.380(4) .
C141 C146 1.384(5) .
C142 C143 1.385(5) .
C142 H142 0.9300 .
C143 C144 1.379(7) .
C143 H143 0.9300 .
C144 C145 1.342(7) .
C144 H144 0.9300 .
C145 C146 1.391(6) .
C145 H145 0.9300 .
C146 H146 0.9300 .
C151 C152 1.392(4) .
C151 C156 1.393(4) .
C152 C153 1.393(5) .
C152 H152 0.9300 .
C153 C154 1.375(6) .
C153 H153 0.9300 .
C154 C155 1.375(6) .
C154 H154 0.9300 .
C155 C156 1.386(5) .
C155 H155 0.9300 .
C156 H156 0.9300 .
N160 C174 1.503(4) .
N160 C161 1.510(4) .
C161 C166 1.523(4) .
C161 C162 1.533(4) .
C161 H161 0.9800 .
C162 C163 1.527(4) .
C162 H16A 0.9700 .
C162 H16B 0.9700 .
C163 C164 1.518(5) .
C163 H16C 0.9700 .
C163 H16D 0.9700 .
C164 N167 1.442(4) .
C164 C165 1.535(5) .
C164 H164 0.9800 .
C165 C166 1.532(4) .
C165 H16E 0.9700 .
C165 H16F 0.9700 .
C166 H16G 0.9700 .
C166 H16H 0.9700 .
N167 C168 1.382(4) .
N167 H167 0.8600 .
C168 C173 1.387(5) .
C168 C169 1.404(5) .
C169 C170 1.355(5) .
C169 H169 0.9300 .
C170 C171 1.402(6) .
C170 H170 0.9300 .
C171 C172 1.354(7) .
C171 H171 0.9300 .
C172 C173 1.383(6) .
C172 H172 0.9300 .
C173 H173 0.9300 .
C174 C175 1.488(6) .
C174 H17A 0.9700 .
C174 H17B 0.9700 .
C175 C180 1.350(8) .
C175 C176 1.405(7) .
C176 C177 1.474(13) .
C176 H176 0.9300 .
C177 C178 1.36(2) .
C177 H177 0.9300 .
C178 C179 1.253(18) .
C178 H178 0.9300 .
C179 C180 1.395(9) .
C179 H179 0.9300 .
C180 H180 0.9300 .
Ru2 C22 1.886(3) .
Ru2 C21 1.895(4) .
Ru2 C203 2.202(3) .
Ru2 C204 2.211(3) .
Ru2 N260 2.248(3) .
Ru2 C205 2.250(3) .
Ru2 C202 2.268(3) .
Ru2 C201 2.430(3) .
C21 O21 1.132(4) .
C22 O22 1.142(4) .
C201 O211 1.255(4) .
C201 C202 1.464(4) .
C201 C205 1.477(4) .
C202 C203 1.438(4) .
C202 C221 1.477(4) .
C203 C204 1.447(4) .
C203 C231 1.486(5) .
C204 C205 1.432(4) .
C204 C241 1.489(4) .
C205 C251 1.488(4) .
C221 C226 1.388(4) .
C221 C222 1.397(5) .
C222 C223 1.391(5) .
C222 H222 0.9300 .
C223 C224 1.377(6) .
C223 H223 0.9300 .
C224 C225 1.364(6) .
C224 H224 0.9300 .
C225 C226 1.381(5) .
C225 H225 0.9300 .
C226 H226 0.9300 .
C231 C232 1.381(5) .
C231 C236 1.383(5) .
C232 C233 1.393(6) .
C232 H232 0.9300 .
C233 C234 1.382(7) .
C233 H233 0.9300 .
C234 C235 1.371(7) .
C234 H234 0.9300 .
C235 C236 1.391(6) .
C235 H235 0.9300 .
C236 H236 0.9300 .
C241 C242 1.369(5) .
C241 C246 1.395(4) .
C242 C243 1.392(5) .
C242 H242 0.9300 .
C243 C244 1.364(6) .
C243 H243 0.9300 .
C244 C245 1.378(6) .
C244 H244 0.9300 .
C245 C246 1.393(5) .
C245 H245 0.9300 .
C246 H246 0.9300 .
C251 C252 1.381(5) .
C251 C256 1.382(5) .
C252 C253 1.378(5) .
C252 H252 0.9300 .
C253 C254 1.346(7) .
C253 H253 0.9300 .
C254 C255 1.367(7) .
C254 H254 0.9300 .
C255 C256 1.403(6) .
C255 H255 0.9300 .
C256 H256 0.9300 .
N260 C261 1.502(4) .
N260 C274 1.508(4) .
C261 C266 1.510(4) .
C261 C262 1.519(4) .
C261 H261 0.9800 .
C262 C263 1.518(4) .
C262 H26A 0.9700 .
C262 H26B 0.9700 .
C263 C264 1.524(5) .
C263 H26C 0.9700 .
C263 H26D 0.9700 .
C264 N267 1.457(4) .
C264 C265 1.527(5) .
C264 H264 0.9800 .
C265 C266 1.547(5) .
C265 H26E 0.9700 .
C265 H26F 0.9700 .
C266 H26G 0.9700 .
C266 H26H 0.9700 .
N267 C268 1.364(5) .
N267 H267 0.8600 .
C268 C273 1.399(6) .
C268 C269 1.402(6) .
C269 C270 1.398(6) .
C269 H269 0.9300 .
C270 C271 1.397(9) .
C270 H270 0.9300 .
C271 C272 1.379(10) .
C271 H271 0.9300 .
C272 C273 1.361(7) .
C272 H272 0.9300 .
C273 H273 0.9300 .
C274 C275 1.501(5) .
C274 H27A 0.9700 .
C274 H27B 0.9700 .
C275 C276 1.388(6) .
C275 C279 1.397(6) .
C276 C277 1.364(7) .
C276 H276 0.9300 .
C277 C278 1.356(9) .
C277 H277 0.9300 .
C278 C280 1.391(9) .
C278 H278 0.9300 .
C279 C280 1.377(7) .
C279 H279 0.9300 .
C280 H280 0.9300 .
Cl1 C301 1.729(6) .
Cl2 C301 1.709(7) 2
Cl3 C401 1.765(13) 2_556
Cl4 C401 1.643(12) .
C301 Cl2 1.708(7) 2_545
C301 H30A 0.9700 .
C301 H30B 0.9700 .
C401 Cl3 1.766(13) 2_546
C401 H40A 0.9700 .
C401 H40B 0.9700 .
