#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:35:31 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567872.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_1567872
loop_
_publ_author_name
'Morvan, Jennifer'
'Vermersch, François'
'Lorkowski, Jan'
'Talcik, Jakub'
'Vives, Thomas'
'Roisnel, Thierry'
'Crévisy, Christophe'
'Vanthuyne, Nicolas'
'Bertrand, Guy'
'Jazzar, Rodolphe'
'Mauduit, Marc'
_publ_section_title
;
 Cyclic(alkyl)(amino)carbene ruthenium complexes for Z-stereoselective
 (asymmetric) olefin metathesis
;
_journal_issue                   2
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              381
_journal_page_last               388
_journal_paper_doi               10.1039/D2CY01795D
_journal_volume                  13
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C33 H40 Cl2 N2 O3 Ru'
_chemical_formula_sum            'C33 H40 Cl2 N2 O3 Ru'
_chemical_formula_weight         684.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-04-06 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.407(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3665(11)
_cell_length_b                   11.5707(6)
_cell_length_c                   17.4342(11)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5827
_cell_measurement_theta_min      2.3523
_cell_measurement_wavelength     0.71073
_cell_volume                     3164.4(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0575918
_diffrn_orient_matrix_UB_12      0.0030360
_diffrn_orient_matrix_UB_13      -0.0001052
_diffrn_orient_matrix_UB_21      -0.0270133
_diffrn_orient_matrix_UB_22      -0.0194072
_diffrn_orient_matrix_UB_23      -0.0618771
_diffrn_orient_matrix_UB_31      0.0041515
_diffrn_orient_matrix_UB_32      -0.0841634
_diffrn_orient_matrix_UB_33      0.0142644
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47232
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.184
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         13184
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0041P)²+1.8389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.822
_reflns_Friedel_fraction_max     0.805
_reflns_number_gt                12201
_reflns_number_total             13184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cy01795d2.cif
_cod_data_source_block           JM287
_cod_depositor_comments
'Adding full bibliography for 1567867--1567872.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1567872
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_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 0.57877(2) 0.81476(2) 0.31079(2) 0.01171(6) Uani 1 1 d . . . . .
Cl1 Cl 0.55781(6) 0.93280(8) 0.40813(6) 0.01886(18) Uani 1 1 d . . . . .
Cl2 Cl 0.58715(6) 0.77348(8) 0.18303(6) 0.02132(19) Uani 1 1 d . . . . .
C1 C 0.6592(2) 0.7110(3) 0.3778(2) 0.0157(7) Uani 1 1 d . . . . .
H1 H 0.641919 0.642250 0.395871 0.019 Uiso 1 1 calc R U . . .
C2 C 0.7490(2) 0.7330(3) 0.4033(2) 0.0147(7) Uani 1 1 d . . . . .
C3 C 0.8106(2) 0.6483(4) 0.4435(2) 0.0170(7) Uani 1 1 d . . . . .
H3 H 0.795151 0.575876 0.458458 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8951(2) 0.6721(3) 0.4611(2) 0.0188(8) Uani 1 1 d . . . . .
C5 C 0.9200(2) 0.7769(4) 0.4412(3) 0.0243(9) Uani 1 1 d . . . . .
H5 H 0.978053 0.790074 0.453244 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8598(2) 0.8629(3) 0.4035(3) 0.0221(8) Uani 1 1 d . . . . .
H6 H 0.876413 0.936245 0.391190 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7748(2) 0.8399(3) 0.3841(2) 0.0156(8) Uani 1 1 d . . . . .
N8 N 0.9585(2) 0.5805(3) 0.4982(2) 0.0234(7) Uani 1 1 d . . . . .
O9 O 0.93650(18) 0.4916(3) 0.52219(18) 0.0288(6) Uani 1 1 d . . . . .
O10 O 1.02984(17) 0.5959(3) 0.5015(2) 0.0354(8) Uani 1 1 d . . . . .
O11 O 0.70873(15) 0.9149(2) 0.34481(16) 0.0176(5) Uani 1 1 d . . . . .
C12 C 0.7281(2) 1.0393(3) 0.3442(2) 0.0198(8) Uani 1 1 d . . . . .
H12 H 0.776264 1.049356 0.327818 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7528(3) 1.0879(4) 0.4317(3) 0.0257(9) Uani 1 1 d . . . . .
H13A H 0.707504 1.072118 0.449596 0.039 Uiso 1 1 calc R U . . .
H13B H 0.761152 1.171620 0.430872 0.039 Uiso 1 1 calc R U . . .
H13C H 0.805939 1.051729 0.471709 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6486(3) 1.0927(3) 0.2776(3) 0.0250(9) Uani 1 1 d . . . . .
H14A H 0.631602 1.050597 0.224003 0.037 Uiso 1 1 calc R U . . .
H14B H 0.659668 1.173708 0.269350 0.037 Uiso 1 1 calc R U . . .
H14C H 0.602696 1.088519 0.296006 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4742(2) 0.7308(3) 0.2876(2) 0.0138(7) Uani 1 1 d . . . . .
C22 C 0.3867(2) 0.7799(3) 0.2223(2) 0.0160(8) Uani 1 1 d . . . . .
C23 C 0.3719(2) 0.7350(4) 0.1330(2) 0.0235(9) Uani 1 1 d . . . . .
H23A H 0.312118 0.746713 0.093131 0.035 Uiso 1 1 calc R U . . .
H23B H 0.385565 0.652402 0.136384 0.035 Uiso 1 1 calc R U . . .
H23C H 0.408725 0.777507 0.113150 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3815(2) 0.9115(3) 0.2198(2) 0.0179(8) Uani 1 1 d . . . . .
C25 C 0.4331(2) 0.9758(4) 0.1919(2) 0.0247(9) Uani 1 1 d . . . . .
H25 H 0.472075 0.936624 0.175999 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4285(3) 1.0950(4) 0.1872(3) 0.0287(9) Uani 1 1 d . . . . .
H26 H 0.465594 1.136503 0.169901 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3706(3) 1.1546(4) 0.2074(2) 0.0273(9) Uani 1 1 d . . . . .
H27 H 0.367014 1.236444 0.203300 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3182(3) 1.0927(4) 0.2335(2) 0.0243(9) Uani 1 1 d . . . . .
H28 H 0.277676 1.132385 0.246963 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3241(2) 0.9730(4) 0.2404(2) 0.0200(8) Uani 1 1 d . . . . .
H29 H 0.288131 0.932252 0.259569 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3237(2) 0.7221(4) 0.2508(3) 0.0230(9) Uani 1 1 d . . . . .
H30A H 0.313145 0.772758 0.291059 0.028 Uiso 1 1 calc R U . . .
H30B H 0.268672 0.707614 0.201147 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3636(2) 0.6081(3) 0.2937(2) 0.0198(8) Uani 1 1 d . . . . .
C32 C 0.3465(2) 0.5840(4) 0.3713(3) 0.0268(9) Uani 1 1 d . . . . .
H32A H 0.285464 0.569894 0.352896 0.040 Uiso 1 1 calc R U . . .
H32B H 0.364081 0.650963 0.409457 0.040 Uiso 1 1 calc R U . . .
H32C H 0.378893 0.515857 0.401362 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3355(2) 0.5026(4) 0.2353(3) 0.0291(10) Uani 1 1 d . . . . .
H33A H 0.274301 0.489836 0.216530 0.044 Uiso 1 1 calc R U . . .
H33B H 0.367092 0.434377 0.266210 0.044 Uiso 1 1 calc R U . . .
H33C H 0.347131 0.515950 0.185760 0.044 Uiso 1 1 calc R U . . .
N34 N 0.45735(16) 0.6352(3) 0.31980(17) 0.0134(6) Uani 1 1 d . . . . .
C35 C 0.5189(2) 0.5517(3) 0.3742(2) 0.0169(7) Uani 1 1 d . . . . .
C36 C 0.5504(2) 0.5617(3) 0.4629(2) 0.0205(8) Uani 1 1 d . . . . .
C37 C 0.6020(3) 0.4728(4) 0.5123(3) 0.0321(10) Uani 1 1 d . . . . .
H37 H 0.622255 0.475752 0.572252 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6243(3) 0.3801(4) 0.4755(3) 0.0377(11) Uani 1 1 d . . . . .
H38 H 0.659163 0.319955 0.510251 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5962(3) 0.3752(4) 0.3890(3) 0.0319(10) Uani 1 1 d . . . . .
H39 H 0.612670 0.311898 0.364679 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5437(2) 0.4616(3) 0.3358(3) 0.0214(8) Uani 1 1 d . . . . .
C41 C 0.5351(3) 0.6650(4) 0.5071(3) 0.0297(10) Uani 1 1 d . . . . .
H41A H 0.504956 0.639819 0.541279 0.036 Uiso 1 1 calc R U . . .
H41B H 0.497949 0.720704 0.464051 0.036 Uiso 1 1 calc R U . . .
C42 C 0.6186(3) 0.7252(4) 0.5654(3) 0.0446(13) Uani 1 1 d . . . . .
H42A H 0.656300 0.669673 0.606954 0.067 Uiso 1 1 calc R U . . .
H42B H 0.606180 0.789275 0.595089 0.067 Uiso 1 1 calc R U . . .
H42C H 0.646613 0.755173 0.531190 0.067 Uiso 1 1 calc R U . . .
C43 C 0.5240(2) 0.4581(4) 0.2426(3) 0.0263(9) Uani 1 1 d . . . . .
H43A H 0.485777 0.523245 0.213158 0.032 Uiso 1 1 calc R U . . .
H43B H 0.493728 0.385324 0.217540 0.032 Uiso 1 1 calc R U . . .
C44 C 0.6053(3) 0.4659(4) 0.2281(3) 0.0299(10) Uani 1 1 d . . . . .
H44A H 0.635665 0.537683 0.253046 0.045 Uiso 1 1 calc R U . . .
H44B H 0.589685 0.465418 0.166956 0.045 Uiso 1 1 calc R U . . .
H44C H 0.642181 0.399663 0.254892 0.045 Uiso 1 1 calc R U . . .
Ru2 Ru 0.89459(2) 0.14364(2) 0.13928(2) 0.01565(7) Uani 1 1 d . . . . .
Cl11 Cl 0.92576(6) 0.07609(8) 0.27508(6) 0.0233(2) Uani 1 1 d . . . . .
Cl12 Cl 0.88422(6) 0.13126(10) 0.00063(6) 0.0280(2) Uani 1 1 d . . . . .
C51 C 0.7969(2) 0.2248(3) 0.1187(2) 0.0164(8) Uani 1 1 d . . . . .
H51 H 0.799072 0.306214 0.126155 0.020 Uiso 1 1 calc R U . . .
C52 C 0.7163(2) 0.1638(3) 0.0910(2) 0.0159(8) Uani 1 1 d . . . . .
C53 C 0.6396(2) 0.2199(3) 0.0763(2) 0.0173(8) Uani 1 1 d . . . . .
H53 H 0.638450 0.300840 0.084987 0.021 Uiso 1 1 calc R U . . .
C54 C 0.5657(2) 0.1549(4) 0.0487(2) 0.0187(7) Uani 1 1 d . . . . .
C55 C 0.5652(2) 0.0363(3) 0.0385(2) 0.0234(8) Uani 1 1 d . . . . .
H55 H 0.513398 -0.005652 0.020280 0.028 Uiso 1 1 calc R U . . .
C56 C 0.6407(2) -0.0207(4) 0.0548(2) 0.0231(8) Uani 1 1 d . . . . .
H56 H 0.641457 -0.102329 0.049075 0.028 Uiso 1 1 calc R U . . .
C57 C 0.7156(2) 0.0435(3) 0.0797(2) 0.0185(8) Uani 1 1 d . . . . .
N58 N 0.4854(2) 0.2115(3) 0.0340(2) 0.0227(7) Uani 1 1 d . . . . .
O59 O 0.48922(17) 0.3098(3) 0.06241(18) 0.0336(7) Uani 1 1 d . . . . .
O60 O 0.41830(16) 0.1587(3) -0.00437(17) 0.0323(7) Uani 1 1 d . . . . .
O61 O 0.79271(16) -0.0021(2) 0.09513(17) 0.0212(6) Uani 1 1 d . . . . .
C62 C 0.7989(3) -0.1261(3) 0.0763(3) 0.0256(9) Uani 1 1 d . . . . .
H62 H 0.768031 -0.174217 0.101837 0.031 Uiso 1 1 calc R U . . .
C63 C 0.7593(3) -0.1433(4) -0.0188(3) 0.0339(10) Uani 1 1 d . . . . .
H63A H 0.699056 -0.121234 -0.042825 0.051 Uiso 1 1 calc R U . . .
H63B H 0.764135 -0.224768 -0.031613 0.051 Uiso 1 1 calc R U . . .
H63C H 0.789156 -0.095169 -0.043745 0.051 Uiso 1 1 calc R U . . .
C64 C 0.8927(3) -0.1548(4) 0.1182(3) 0.0406(12) Uani 1 1 d . . . . .
H64A H 0.922753 -0.107802 0.092869 0.061 Uiso 1 1 calc R U . . .
H64B H 0.900634 -0.236894 0.109675 0.061 Uiso 1 1 calc R U . . .
H64C H 0.915604 -0.138411 0.179099 0.061 Uiso 1 1 calc R U . . .
C71 C 0.9829(2) 0.2627(3) 0.1820(2) 0.0167(8) Uani 1 1 d . . . . .
C72 C 1.0753(2) 0.2294(4) 0.1965(3) 0.0216(8) Uani 1 1 d . . . . .
C73 C 1.0824(3) 0.2467(4) 0.1115(3) 0.0281(9) Uani 1 1 d . . . . .
H73A H 1.138725 0.221202 0.118139 0.042 Uiso 1 1 calc R U . . .
H73B H 1.074715 0.328627 0.095841 0.042 Uiso 1 1 calc R U . . .
H73C H 1.038221 0.201054 0.066862 0.042 Uiso 1 1 calc R U . . .
C74 C 1.0969(2) 0.1050(4) 0.2283(3) 0.0242(9) Uani 1 1 d . . . . .
C75 C 1.1307(3) 0.0775(4) 0.3147(3) 0.0353(11) Uani 1 1 d . . . . .
H75 H 1.141099 0.137588 0.355061 0.042 Uiso 1 1 calc R U . . .
C76 C 1.1492(3) -0.0357(5) 0.3425(3) 0.0450(13) Uani 1 1 d . . . . .
H76 H 1.172256 -0.052042 0.401509 0.054 Uiso 1 1 calc R U . . .
C77 C 1.1346(3) -0.1250(4) 0.2853(3) 0.0425(13) Uani 1 1 d . . . . .
H77 H 1.147579 -0.202450 0.304568 0.051 Uiso 1 1 calc R U . . .
C78 C 1.1009(3) -0.0997(4) 0.1995(3) 0.0367(11) Uani 1 1 d . . . . .
H78 H 1.090208 -0.160155 0.159376 0.044 Uiso 1 1 calc R U . . .
C79 C 1.0825(3) 0.0140(4) 0.1718(3) 0.0306(10) Uani 1 1 d . . . . .
H79 H 1.059380 0.029828 0.112713 0.037 Uiso 1 1 calc R U . . .
C80 C 1.1306(2) 0.3227(4) 0.2596(2) 0.0253(8) Uani 1 1 d . . . . .
H80A H 1.154743 0.292349 0.318355 0.030 Uiso 1 1 calc R U . . .
H80B H 1.178212 0.345790 0.245954 0.030 Uiso 1 1 calc R U . . .
C81 C 1.0724(2) 0.4269(4) 0.2511(2) 0.0222(8) Uani 1 1 d . . . . .
C82 C 1.0803(3) 0.5259(4) 0.1966(3) 0.0279(10) Uani 1 1 d . . . . .
H82A H 1.073468 0.495563 0.141565 0.042 Uiso 1 1 calc R U . . .
H82B H 1.136554 0.562046 0.225597 0.042 Uiso 1 1 calc R U . . .
H82C H 1.035944 0.583583 0.187765 0.042 Uiso 1 1 calc R U . . .
C83 C 1.0893(3) 0.4752(4) 0.3382(3) 0.0333(11) Uani 1 1 d . . . . .
H83A H 1.047508 0.535749 0.331882 0.050 Uiso 1 1 calc R U . . .
H83B H 1.146875 0.507922 0.364807 0.050 Uiso 1 1 calc R U . . .
H83C H 1.084311 0.413033 0.373997 0.050 Uiso 1 1 calc R U . . .
N84 N 0.98522(18) 0.3703(3) 0.20890(18) 0.0149(6) Uani 1 1 d . . . . .
C85 C 0.9111(2) 0.4391(3) 0.1974(2) 0.0147(7) Uani 1 1 d . . . . .
C86 C 0.8681(2) 0.4983(3) 0.1208(2) 0.0197(8) Uani 1 1 d . . . . .
C87 C 0.7988(2) 0.5672(3) 0.1121(3) 0.0257(9) Uani 1 1 d . . . . .
H87 H 0.767961 0.606950 0.060206 0.031 Uiso 1 1 calc R U . . .
C88 C 0.7740(3) 0.5790(4) 0.1772(3) 0.0295(9) Uani 1 1 d . . . . .
H88 H 0.728500 0.629315 0.171135 0.035 Uiso 1 1 calc R U . . .
C89 C 0.8161(3) 0.5167(4) 0.2511(3) 0.0271(9) Uani 1 1 d . . . . .
H89 H 0.798500 0.524337 0.295486 0.033 Uiso 1 1 calc R U . . .
C90 C 0.8838(2) 0.4428(3) 0.2626(2) 0.0168(7) Uani 1 1 d . . . . .
C91 C 0.8878(2) 0.4852(4) 0.0448(2) 0.0242(9) Uani 1 1 d . . . . .
H91A H 0.935873 0.430542 0.058987 0.029 Uiso 1 1 calc R U . . .
H91B H 0.905750 0.560901 0.031476 0.029 Uiso 1 1 calc R U . . .
C92 C 0.8115(3) 0.4414(5) -0.0325(3) 0.0386(11) Uani 1 1 d . . . . .
H92A H 0.796853 0.363384 -0.021294 0.058 Uiso 1 1 calc R U . . .
H92B H 0.825422 0.439361 -0.081351 0.058 Uiso 1 1 calc R U . . .
H92C H 0.762918 0.493095 -0.044887 0.058 Uiso 1 1 calc R U . . .
C93 C 0.9200(2) 0.3662(3) 0.3399(2) 0.0208(8) Uani 1 1 d . . . . .
H93A H 0.955588 0.413482 0.389949 0.025 Uiso 1 1 calc R U . . .
H93B H 0.957315 0.307308 0.331894 0.025 Uiso 1 1 calc R U . . .
C94 C 0.8509(2) 0.3055(4) 0.3569(3) 0.0294(9) Uani 1 1 d . . . . .
H94A H 0.819445 0.362798 0.373733 0.044 Uiso 1 1 calc R U . . .
H94B H 0.877299 0.249061 0.402718 0.044 Uiso 1 1 calc R U . . .
H94C H 0.811571 0.265809 0.305311 0.044 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 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'
Cl Cl 0.1484 0.1585 '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'
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
C1 Ru1 C21 101.17(16) . . ?
C1 Ru1 Cl1 103.59(11) . . ?
C21 Ru1 Cl1 91.19(10) . . ?
C1 Ru1 Cl2 97.53(11) . . ?
C21 Ru1 Cl2 97.69(10) . . ?
Cl1 Ru1 Cl2 155.03(3) . . ?
C1 Ru1 O11 77.16(13) . . ?
C21 Ru1 O11 177.75(12) . . ?
Cl1 Ru1 O11 87.75(7) . . ?
Cl2 Ru1 O11 84.08(7) . . ?
C2 C1 Ru1 120.4(3) . . ?
C2 C1 H1 119.8 . . ?
Ru1 C1 H1 119.8 . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 121.5(3) . . ?
C7 C2 C1 119.6(3) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 N8 119.3(3) . . ?
C3 C4 N8 118.4(3) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 118.9(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
O11 C7 C6 125.2(3) . . ?
O11 C7 C2 113.1(3) . . ?
C6 C7 C2 121.6(3) . . ?
O10 N8 O9 124.0(3) . . ?
O10 N8 C4 117.9(3) . . ?
O9 N8 C4 118.1(3) . . ?
C7 O11 C12 118.5(3) . . ?
C7 O11 Ru1 108.6(2) . . ?
C12 O11 Ru1 131.9(2) . . ?
O11 C12 C14 105.6(3) . . ?
O11 C12 C13 108.8(3) . . ?
C14 C12 C13 113.4(3) . . ?
O11 C12 H12 109.6 . . ?
C14 C12 H12 109.6 . . ?
C13 C12 H12 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N34 C21 C22 106.7(3) . . ?
N34 C21 Ru1 133.2(3) . . ?
C22 C21 Ru1 120.0(3) . . ?
C24 C22 C30 113.7(3) . . ?
C24 C22 C23 108.8(3) . . ?
C30 C22 C23 110.1(3) . . ?
C24 C22 C21 114.3(3) . . ?
C30 C22 C21 102.3(3) . . ?
C23 C22 C21 107.4(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 117.0(4) . . ?
C29 C24 C22 122.8(4) . . ?
C25 C24 C22 120.1(3) . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 118.7(4) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 121.4(4) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C22 107.3(3) . . ?
C31 C30 H30A 110.3 . . ?
C22 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
C22 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
N34 C31 C30 99.8(3) . . ?
N34 C31 C33 111.0(3) . . ?
C30 C31 C33 114.5(3) . . ?
N34 C31 C32 111.2(3) . . ?
C30 C31 C32 111.7(3) . . ?
C33 C31 C32 108.4(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 N34 C35 126.6(3) . . ?
C21 N34 C31 116.5(3) . . ?
C35 N34 C31 116.8(3) . . ?
C40 C35 C36 122.1(3) . . ?
C40 C35 N34 118.3(3) . . ?
C36 C35 N34 119.6(3) . . ?
C37 C36 C35 117.6(4) . . ?
C37 C36 C41 118.5(4) . . ?
C35 C36 C41 123.8(4) . . ?
C38 C37 C36 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 121.4(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C35 C40 C39 117.4(4) . . ?
C35 C40 C43 124.0(3) . . ?
C39 C40 C43 118.4(4) . . ?
C36 C41 C42 112.0(4) . . ?
C36 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
C36 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 C44 112.1(3) . . ?
C40 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C40 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 Ru2 C71 102.83(16) . . ?
C51 Ru2 O61 78.34(13) . . ?
C71 Ru2 O61 177.17(13) . . ?
C51 Ru2 Cl11 99.37(12) . . ?
C71 Ru2 Cl11 92.71(11) . . ?
O61 Ru2 Cl11 84.54(7) . . ?
C51 Ru2 Cl12 100.01(12) . . ?
C71 Ru2 Cl12 97.82(11) . . ?
O61 Ru2 Cl12 84.46(7) . . ?
Cl11 Ru2 Cl12 155.26(4) . . ?
C52 C51 Ru2 119.7(3) . . ?
C52 C51 H51 120.2 . . ?
Ru2 C51 H51 120.2 . . ?
C53 C52 C57 118.8(3) . . ?
C53 C52 C51 122.7(3) . . ?
C57 C52 C51 118.5(3) . . ?
C54 C53 C52 118.5(4) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C53 C54 C55 122.5(4) . . ?
C53 C54 N58 119.4(4) . . ?
C55 C54 N58 118.1(3) . . ?
C56 C55 C54 119.6(4) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 118.9(4) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
O61 C57 C56 124.4(4) . . ?
O61 C57 C52 114.2(3) . . ?
C56 C57 C52 121.5(4) . . ?
O60 N58 O59 123.6(3) . . ?
O60 N58 C54 118.9(3) . . ?
O59 N58 C54 117.5(3) . . ?
C57 O61 C62 119.4(3) . . ?
C57 O61 Ru2 109.3(2) . . ?
C62 O61 Ru2 131.1(2) . . ?
O61 C62 C64 105.8(3) . . ?
O61 C62 C63 109.1(3) . . ?
C64 C62 C63 112.9(4) . . ?
O61 C62 H62 109.6 . . ?
C64 C62 H62 109.6 . . ?
C63 C62 H62 109.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N84 C71 C72 107.5(3) . . ?
N84 C71 Ru2 134.2(3) . . ?
C72 C71 Ru2 118.1(3) . . ?
C74 C72 C80 114.7(3) . . ?
C74 C72 C73 111.0(3) . . ?
C80 C72 C73 108.0(3) . . ?
C74 C72 C71 111.5(3) . . ?
C80 C72 C71 103.1(3) . . ?
C73 C72 C71 108.1(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C74 C75 117.1(4) . . ?
C79 C74 C72 121.0(4) . . ?
C75 C74 C72 121.9(4) . . ?
C76 C75 C74 121.3(5) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C77 C76 C75 120.8(5) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 118.9(5) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 H77 120.6 . . ?
C77 C78 C79 120.2(5) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C74 121.8(4) . . ?
C78 C79 H79 119.1 . . ?
C74 C79 H79 119.1 . . ?
C81 C80 C72 107.2(3) . . ?
C81 C80 H80A 110.3 . . ?
C72 C80 H80A 110.3 . . ?
C81 C80 H80B 110.3 . . ?
C72 C80 H80B 110.3 . . ?
H80A C80 H80B 108.5 . . ?
N84 C81 C83 111.5(3) . . ?
N84 C81 C82 111.0(3) . . ?
C83 C81 C82 108.3(4) . . ?
N84 C81 C80 100.7(3) . . ?
C83 C81 C80 110.7(3) . . ?
C82 C81 C80 114.6(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C71 N84 C85 125.1(3) . . ?
C71 N84 C81 116.7(3) . . ?
C85 N84 C81 118.1(3) . . ?
C86 C85 C90 122.0(3) . . ?
C86 C85 N84 118.6(3) . . ?
C90 C85 N84 119.4(3) . . ?
C87 C86 C85 117.7(3) . . ?
C87 C86 C91 118.2(4) . . ?
C85 C86 C91 124.0(4) . . ?
C88 C87 C86 121.7(4) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C89 C88 C87 119.2(4) . . ?
C89 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
C88 C89 C90 122.0(4) . . ?
C88 C89 H89 119.0 . . ?
C90 C89 H89 119.0 . . ?
C89 C90 C85 117.2(3) . . ?
C89 C90 C93 119.4(3) . . ?
C85 C90 C93 123.2(3) . . ?
C86 C91 C92 111.8(3) . . ?
C86 C91 H91A 109.2 . . ?
C92 C91 H91A 109.2 . . ?
C86 C91 H91B 109.2 . . ?
C92 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 C94 112.5(3) . . ?
C90 C93 H93A 109.1 . . ?
C94 C93 H93A 109.1 . . ?
C90 C93 H93B 109.1 . . ?
C94 C93 H93B 109.1 . . ?
H93A C93 H93B 107.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.832(4) . ?
Ru1 C21 1.942(4) . ?
Ru1 Cl1 2.3254(9) . ?
Ru1 Cl2 2.3430(9) . ?
Ru1 O11 2.375(2) . ?
C1 C2 1.448(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(5) . ?
C2 C7 1.405(5) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 N8 1.464(5) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(5) . ?
C6 H6 0.9500 . ?
C7 O11 1.366(4) . ?
N8 O10 1.229(4) . ?
N8 O9 1.230(4) . ?
O11 C12 1.479(4) . ?
C12 C14 1.503(5) . ?
C12 C13 1.506(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 N34 1.329(5) . ?
C21 C22 1.563(5) . ?
C22 C24 1.525(6) . ?
C22 C30 1.535(5) . ?
C22 C23 1.555(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.392(5) . ?
C24 C25 1.402(5) . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.529(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N34 1.523(4) . ?
C31 C33 1.529(5) . ?
C31 C32 1.531(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N34 C35 1.451(5) . ?
C35 C40 1.403(5) . ?
C35 C36 1.407(5) . ?
C36 C37 1.392(6) . ?
C36 C41 1.507(6) . ?
C37 C38 1.388(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(6) . ?
C39 H39 0.9500 . ?
C40 C43 1.511(6) . ?
C41 C42 1.535(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.539(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Ru2 C51 1.834(4) . ?
Ru2 C71 1.955(4) . ?
Ru2 O61 2.324(3) . ?
Ru2 Cl11 2.3258(10) . ?
Ru2 Cl12 2.3501(10) . ?
C51 C52 1.453(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.403(5) . ?
C52 C57 1.405(5) . ?
C53 C54 1.384(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(6) . ?
C54 N58 1.460(5) . ?
C55 C56 1.383(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.396(5) . ?
C56 H56 0.9500 . ?
C57 O61 1.355(4) . ?
N58 O60 1.229(4) . ?
N58 O59 1.230(5) . ?
O61 C62 1.485(4) . ?
C62 C64 1.508(6) . ?
C62 C63 1.512(6) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 N84 1.324(5) . ?
C71 C72 1.561(5) . ?
C72 C74 1.530(6) . ?
C72 C80 1.546(6) . ?
C72 C73 1.553(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C79 1.390(6) . ?
C74 C75 1.397(6) . ?
C75 C76 1.386(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.381(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.383(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.390(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C81 1.539(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 N84 1.520(4) . ?
C81 C83 1.525(5) . ?
C81 C82 1.531(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N84 C85 1.453(4) . ?
C85 C86 1.399(5) . ?
C85 C90 1.407(5) . ?
C86 C87 1.396(6) . ?
C86 C91 1.511(5) . ?
C87 C88 1.383(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.380(6) . ?
C88 H88 0.9500 . ?
C89 C90 1.397(5) . ?
C89 H89 0.9500 . ?
C90 C93 1.506(5) . ?
C91 C92 1.516(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.526(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
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
C21 Ru1 C1 C2 173.4(3) . . . . ?
Cl1 Ru1 C1 C2 -92.6(3) . . . . ?
Cl2 Ru1 C1 C2 74.0(3) . . . . ?
O11 Ru1 C1 C2 -8.1(3) . . . . ?
Ru1 C1 C2 C3 -170.3(3) . . . . ?
Ru1 C1 C2 C7 6.7(5) . . . . ?
C7 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C4 175.6(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C2 C3 C4 N8 -176.1(3) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
N8 C4 C5 C6 177.9(4) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
C5 C6 C7 O11 -177.9(4) . . . . ?
C5 C6 C7 C2 1.4(6) . . . . ?
C3 C2 C7 O11 179.8(3) . . . . ?
C1 C2 C7 O11 2.7(5) . . . . ?
C3 C2 C7 C6 0.4(5) . . . . ?
C1 C2 C7 C6 -176.7(3) . . . . ?
C5 C4 N8 O10 -8.0(5) . . . . ?
C3 C4 N8 O10 169.0(3) . . . . ?
C5 C4 N8 O9 173.9(4) . . . . ?
C3 C4 N8 O9 -9.2(5) . . . . ?
C6 C7 O11 C12 -18.8(5) . . . . ?
C2 C7 O11 C12 161.9(3) . . . . ?
C6 C7 O11 Ru1 171.3(3) . . . . ?
C2 C7 O11 Ru1 -8.1(4) . . . . ?
C7 O11 C12 C14 164.5(3) . . . . ?
Ru1 O11 C12 C14 -28.3(4) . . . . ?
C7 O11 C12 C13 -73.4(4) . . . . ?
Ru1 O11 C12 C13 93.8(3) . . . . ?
N34 C21 C22 C24 143.8(3) . . . . ?
Ru1 C21 C22 C24 -33.2(4) . . . . ?
N34 C21 C22 C30 20.4(4) . . . . ?
Ru1 C21 C22 C30 -156.6(3) . . . . ?
N34 C21 C22 C23 -95.5(3) . . . . ?
Ru1 C21 C22 C23 87.5(3) . . . . ?
C30 C22 C24 C29 -0.7(5) . . . . ?
C23 C22 C24 C29 122.4(4) . . . . ?
C21 C22 C24 C29 -117.7(4) . . . . ?
C30 C22 C24 C25 -177.6(3) . . . . ?
C23 C22 C24 C25 -54.5(4) . . . . ?
C21 C22 C24 C25 65.4(4) . . . . ?
C29 C24 C25 C26 1.5(6) . . . . ?
C22 C24 C25 C26 178.6(4) . . . . ?
C24 C25 C26 C27 -2.1(6) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C25 C24 C29 C28 0.1(5) . . . . ?
C22 C24 C29 C28 -176.9(3) . . . . ?
C27 C28 C29 C24 -1.2(6) . . . . ?
C24 C22 C30 C31 -151.1(3) . . . . ?
C23 C22 C30 C31 86.5(4) . . . . ?
C21 C22 C30 C31 -27.4(4) . . . . ?
C22 C30 C31 N34 23.5(4) . . . . ?
C22 C30 C31 C33 -95.1(4) . . . . ?
C22 C30 C31 C32 141.2(3) . . . . ?
C22 C21 N34 C35 171.0(3) . . . . ?
Ru1 C21 N34 C35 -12.6(6) . . . . ?
C22 C21 N34 C31 -6.0(4) . . . . ?
Ru1 C21 N34 C31 170.4(3) . . . . ?
C30 C31 N34 C21 -11.0(4) . . . . ?
C33 C31 N34 C21 110.2(4) . . . . ?
C32 C31 N34 C21 -129.0(3) . . . . ?
C30 C31 N34 C35 171.7(3) . . . . ?
C33 C31 N34 C35 -67.2(4) . . . . ?
C32 C31 N34 C35 53.6(4) . . . . ?
C21 N34 C35 C40 -87.2(4) . . . . ?
C31 N34 C35 C40 89.8(4) . . . . ?
C21 N34 C35 C36 94.1(4) . . . . ?
C31 N34 C35 C36 -88.8(4) . . . . ?
C40 C35 C36 C37 -5.5(5) . . . . ?
N34 C35 C36 C37 173.1(3) . . . . ?
C40 C35 C36 C41 171.4(4) . . . . ?
N34 C35 C36 C41 -10.0(5) . . . . ?
C35 C36 C37 C38 2.5(6) . . . . ?
C41 C36 C37 C38 -174.5(4) . . . . ?
C36 C37 C38 C39 0.6(7) . . . . ?
C37 C38 C39 C40 -1.0(7) . . . . ?
C36 C35 C40 C39 5.1(5) . . . . ?
N34 C35 C40 C39 -173.5(3) . . . . ?
C36 C35 C40 C43 -169.0(3) . . . . ?
N34 C35 C40 C43 12.4(5) . . . . ?
C38 C39 C40 C35 -1.8(6) . . . . ?
C38 C39 C40 C43 172.6(4) . . . . ?
C37 C36 C41 C42 58.4(5) . . . . ?
C35 C36 C41 C42 -118.5(4) . . . . ?
C35 C40 C43 C44 114.2(4) . . . . ?
C39 C40 C43 C44 -59.8(5) . . . . ?
C71 Ru2 C51 C52 -175.9(3) . . . . ?
O61 Ru2 C51 C52 1.4(3) . . . . ?
Cl11 Ru2 C51 C52 -81.0(3) . . . . ?
Cl12 Ru2 C51 C52 83.6(3) . . . . ?
Ru2 C51 C52 C53 178.3(3) . . . . ?
Ru2 C51 C52 C57 -0.8(5) . . . . ?
C57 C52 C53 C54 -1.9(5) . . . . ?
C51 C52 C53 C54 179.1(3) . . . . ?
C52 C53 C54 C55 2.6(5) . . . . ?
C52 C53 C54 N58 179.3(3) . . . . ?
C53 C54 C55 C56 -1.0(6) . . . . ?
N58 C54 C55 C56 -177.8(3) . . . . ?
C54 C55 C56 C57 -1.3(6) . . . . ?
C55 C56 C57 O61 -178.1(4) . . . . ?
C55 C56 C57 C52 1.9(6) . . . . ?
C53 C52 C57 O61 179.7(3) . . . . ?
C51 C52 C57 O61 -1.2(5) . . . . ?
C53 C52 C57 C56 -0.3(5) . . . . ?
C51 C52 C57 C56 178.8(3) . . . . ?
C53 C54 N58 O60 167.2(3) . . . . ?
C55 C54 N58 O60 -15.9(5) . . . . ?
C53 C54 N58 O59 -14.1(5) . . . . ?
C55 C54 N58 O59 162.8(3) . . . . ?
C56 C57 O61 C62 6.7(5) . . . . ?
C52 C57 O61 C62 -173.3(3) . . . . ?
C56 C57 O61 Ru2 -177.9(3) . . . . ?
C52 C57 O61 Ru2 2.1(4) . . . . ?
C57 O61 C62 C64 -167.6(4) . . . . ?
Ru2 O61 C62 C64 18.2(5) . . . . ?
C57 O61 C62 C63 70.7(4) . . . . ?
Ru2 O61 C62 C63 -103.6(3) . . . . ?
N84 C71 C72 C74 140.0(3) . . . . ?
Ru2 C71 C72 C74 -35.6(4) . . . . ?
N84 C71 C72 C80 16.5(4) . . . . ?
Ru2 C71 C72 C80 -159.1(3) . . . . ?
N84 C71 C72 C73 -97.7(4) . . . . ?
Ru2 C71 C72 C73 86.7(4) . . . . ?
C80 C72 C74 C79 -151.7(4) . . . . ?
C73 C72 C74 C79 -29.0(5) . . . . ?
C71 C72 C74 C79 91.6(4) . . . . ?
C80 C72 C74 C75 29.2(5) . . . . ?
C73 C72 C74 C75 152.0(4) . . . . ?
C71 C72 C74 C75 -87.4(4) . . . . ?
C79 C74 C75 C76 0.3(6) . . . . ?
C72 C74 C75 C76 179.4(4) . . . . ?
C74 C75 C76 C77 -0.1(7) . . . . ?
C75 C76 C77 C78 -0.2(7) . . . . ?
C76 C77 C78 C79 0.3(7) . . . . ?
C77 C78 C79 C74 -0.1(6) . . . . ?
C75 C74 C79 C78 -0.2(6) . . . . ?
C72 C74 C79 C78 -179.3(4) . . . . ?
C74 C72 C80 C81 -143.5(3) . . . . ?
C73 C72 C80 C81 92.1(4) . . . . ?
C71 C72 C80 C81 -22.1(4) . . . . ?
C72 C80 C81 N84 19.1(4) . . . . ?
C72 C80 C81 C83 137.1(3) . . . . ?
C72 C80 C81 C82 -100.0(4) . . . . ?
C72 C71 N84 C85 172.2(3) . . . . ?
Ru2 C71 N84 C85 -13.2(5) . . . . ?
C72 C71 N84 C81 -4.7(4) . . . . ?
Ru2 C71 N84 C81 170.0(3) . . . . ?
C83 C81 N84 C71 -126.7(4) . . . . ?
C82 C81 N84 C71 112.5(4) . . . . ?
C80 C81 N84 C71 -9.2(4) . . . . ?
C83 C81 N84 C85 56.3(4) . . . . ?
C82 C81 N84 C85 -64.5(4) . . . . ?
C80 C81 N84 C85 173.7(3) . . . . ?
C71 N84 C85 C86 -83.9(4) . . . . ?
C81 N84 C85 C86 92.8(4) . . . . ?
C71 N84 C85 C90 95.0(4) . . . . ?
C81 N84 C85 C90 -88.2(4) . . . . ?
C90 C85 C86 C87 3.3(5) . . . . ?
N84 C85 C86 C87 -177.8(3) . . . . ?
C90 C85 C86 C91 -171.9(3) . . . . ?
N84 C85 C86 C91 7.0(5) . . . . ?
C85 C86 C87 C88 1.3(6) . . . . ?
C91 C86 C87 C88 176.8(4) . . . . ?
C86 C87 C88 C89 -3.2(6) . . . . ?
C87 C88 C89 C90 0.7(6) . . . . ?
C88 C89 C90 C85 3.6(6) . . . . ?
C88 C89 C90 C93 -172.5(4) . . . . ?
C86 C85 C90 C89 -5.6(5) . . . . ?
N84 C85 C90 C89 175.5(3) . . . . ?
C86 C85 C90 C93 170.3(3) . . . . ?
N84 C85 C90 C93 -8.6(5) . . . . ?
C87 C86 C91 C92 -55.4(5) . . . . ?
C85 C86 C91 C92 119.8(4) . . . . ?
C89 C90 C93 C94 45.6(5) . . . . ?
C85 C90 C93 C94 -130.2(4) . . . . ?
