#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:38:45 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715275.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_7715275
loop_
_publ_author_name
'Talcik, Jakub'
'Serrato, Melinda R.'
'Del Vecchio, Antonio'
'Colombel-Rouen, Sophie'
'Morvan, Jennifer'
'Roisnel, Thierry'
'Jazzar, Rodolphe'
'Melaimi, Mohand'
'Bertrand, Guy'
'Mauduit, Marc'
_publ_section_title
;
 Cyclic (amino)(barrelene)carbene Ru-complexes: synthesis and reactivity
 in olefin metathesis.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5346
_journal_page_last               5350
_journal_paper_doi               10.1039/d4dt00102h
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C39 H39 Cl2 N O Ru'
_chemical_formula_sum            'C39 H39 Cl2 N O Ru'
_chemical_formula_weight         709.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-04-03 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3116(15)
_cell_length_b                   24.5754(19)
_cell_length_c                   16.7833(11)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5268
_cell_measurement_theta_min      2.3461
_cell_measurement_wavelength     0.710730
_cell_volume                     7654.7(10)
_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, 2020)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0085120
_diffrn_orient_matrix_UB_12      0.0380741
_diffrn_orient_matrix_UB_13      0.0147853
_diffrn_orient_matrix_UB_21      -0.0077088
_diffrn_orient_matrix_UB_22      0.0125841
_diffrn_orient_matrix_UB_23      -0.0506737
_diffrn_orient_matrix_UB_31      -0.0609274
_diffrn_orient_matrix_UB_32      -0.0069114
_diffrn_orient_matrix_UB_33      -0.0108151
_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  0.0643
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46741
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.062
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.723
_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    1.232
_exptl_crystal_description       plate
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         16790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+98.9869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2096
_reflns_number_gt                12650
_reflns_number_total             16790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00102h2.cif
_cod_data_source_block           JAT83
_cod_depositor_comments
'Adding full bibliography for 7715275--7715279.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715275
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.21226(3) 0.12354(2) 0.33211(3) 0.02060(12) Uani 1 1 d . . . . .
Cl1 Cl 0.27169(9) 0.16386(6) 0.45820(9) 0.0274(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19981(9) 0.05276(6) 0.23684(10) 0.0309(3) Uani 1 1 d . . . . .
C1 C 0.1186(3) 0.1423(2) 0.3267(4) 0.0220(12) Uani 1 1 d . . . . .
H1 H 0.093480 0.168609 0.287879 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0848(3) 0.1165(2) 0.3824(4) 0.0232(12) Uani 1 1 d . . . . .
C3 C 0.0167(3) 0.1338(2) 0.3899(4) 0.0249(13) Uani 1 1 d . . . . .
H3 H -0.008388 0.162468 0.355900 0.030 Uiso 1 1 calc R U . . .
C4 C -0.0131(4) 0.1090(3) 0.4468(4) 0.0302(14) Uani 1 1 d . . . . .
H4 H -0.058434 0.120731 0.452237 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0236(4) 0.0669(3) 0.4960(4) 0.0296(14) Uani 1 1 d . . . . .
H5 H 0.003182 0.050600 0.535554 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0890(4) 0.0481(2) 0.4889(4) 0.0274(13) Uani 1 1 d . . . . .
H6 H 0.112862 0.018820 0.522301 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1197(3) 0.0729(2) 0.4319(4) 0.0248(13) Uani 1 1 d . . . . .
O8 O 0.1841(2) 0.05891(16) 0.4172(3) 0.0250(9) Uani 1 1 d . . . . .
C9 C 0.2213(4) 0.0089(3) 0.4540(4) 0.0311(14) Uani 1 1 d . . . . .
H9 H 0.223280 0.007584 0.514161 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1805(5) -0.0402(3) 0.4107(5) 0.0450(19) Uani 1 1 d . . . . .
H10A H 0.131630 -0.040127 0.417288 0.068 Uiso 1 1 calc R U . . .
H10B H 0.205492 -0.073511 0.435175 0.068 Uiso 1 1 calc R U . . .
H10C H 0.177931 -0.038910 0.351597 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2969(4) 0.0129(3) 0.4457(5) 0.0423(18) Uani 1 1 d . . . . .
H11A H 0.295201 0.014425 0.386815 0.063 Uiso 1 1 calc R U . . .
H11B H 0.324643 -0.019023 0.471239 0.063 Uiso 1 1 calc R U . . .
H11C H 0.319903 0.045947 0.473513 0.063 Uiso 1 1 calc R U . . .
C21 C 0.2250(4) 0.1803(2) 0.2556(3) 0.0239(13) Uani 1 1 d . . . . .
N22 N 0.2879(3) 0.1897(2) 0.2398(3) 0.0257(11) Uani 1 1 d . . . . .
C23 C 0.3544(3) 0.1656(2) 0.2907(4) 0.0234(12) Uani 1 1 d . . . . .
C24 C 0.3789(4) 0.1157(3) 0.2681(4) 0.0308(14) Uani 1 1 d . . . . .
C25 C 0.4399(4) 0.0927(3) 0.3214(5) 0.0423(18) Uani 1 1 d . . . . .
H25 H 0.456128 0.058434 0.307459 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4784(4) 0.1180(3) 0.3946(5) 0.0383(17) Uani 1 1 d . . . . .
C27 C 0.4532(4) 0.1675(3) 0.4136(4) 0.0352(15) Uani 1 1 d . . . . .
H27 H 0.478729 0.185227 0.463364 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3926(4) 0.1925(3) 0.3635(4) 0.0304(14) Uani 1 1 d . . . . .
C29 C 0.3456(5) 0.0860(3) 0.1879(5) 0.0433(19) Uani 1 1 d . . . . .
H29A H 0.297226 0.100387 0.162432 0.065 Uiso 1 1 calc R U . . .
H29B H 0.342461 0.047087 0.199159 0.065 Uiso 1 1 calc R U . . .
H29C H 0.375617 0.091240 0.149974 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5431(5) 0.0904(4) 0.4503(6) 0.055(2) Uani 1 1 d . . . . .
H30A H 0.569974 0.116448 0.491701 0.082 Uiso 1 1 calc R U . . .
H30B H 0.574176 0.077050 0.417259 0.082 Uiso 1 1 calc R U . . .
H30C H 0.527493 0.059779 0.478485 0.082 Uiso 1 1 calc R U . . .
C31 C 0.3694(4) 0.2467(3) 0.3903(4) 0.0341(15) Uani 1 1 d . . . . .
H31A H 0.379326 0.247265 0.450797 0.051 Uiso 1 1 calc R U . . .
H31B H 0.317720 0.251819 0.364812 0.051 Uiso 1 1 calc R U . . .
H31C H 0.396273 0.276010 0.372706 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2875(4) 0.2302(3) 0.1710(4) 0.0281(13) Uani 1 1 d . . . . .
C33 C 0.3014(5) 0.2009(3) 0.0961(5) 0.0431(19) Uani 1 1 d . . . . .
H33A H 0.263440 0.173877 0.074808 0.065 Uiso 1 1 calc R U . . .
H33B H 0.348279 0.182584 0.113141 0.065 Uiso 1 1 calc R U . . .
H33C H 0.301370 0.227459 0.052568 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3427(4) 0.2756(3) 0.1989(5) 0.0414(18) Uani 1 1 d . . . . .
H34A H 0.343226 0.298460 0.151186 0.062 Uiso 1 1 calc R U . . .
H34B H 0.390531 0.259728 0.222266 0.062 Uiso 1 1 calc R U . . .
H34C H 0.329710 0.297840 0.241056 0.062 Uiso 1 1 calc R U . . .
C35 C 0.2114(4) 0.2502(2) 0.1523(4) 0.0269(13) Uani 1 1 d . . . . .
C36 C 0.1764(4) 0.2888(3) 0.1019(4) 0.0318(15) Uani 1 1 d . . . . .
H36 H 0.196972 0.309634 0.066632 0.038 Uiso 1 1 calc R U . . .
C37 C 0.0993(4) 0.2959(3) 0.1069(4) 0.0354(16) Uani 1 1 d . . . . .
H37 H 0.072531 0.325158 0.069526 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1050(4) 0.3060(2) 0.1978(4) 0.0306(14) Uani 1 1 d . . . . .
C39 C 0.0762(4) 0.3504(2) 0.2287(5) 0.0365(16) Uani 1 1 d . . . . .
H39 H 0.051121 0.377943 0.192294 0.044 Uiso 1 1 calc R U . . .
C40 C 0.0843(4) 0.3541(3) 0.3136(5) 0.0393(18) Uani 1 1 d . . . . .
H40 H 0.063968 0.383938 0.335144 0.047 Uiso 1 1 calc R U . . .
C41 C 0.1222(4) 0.3141(3) 0.3668(5) 0.0335(15) Uani 1 1 d . . . . .
H41 H 0.128094 0.317180 0.424776 0.040 Uiso 1 1 calc R U . . .
C42 C 0.1514(3) 0.2698(2) 0.3362(4) 0.0259(13) Uani 1 1 d . . . . .
H42 H 0.177250 0.242754 0.372991 0.031 Uiso 1 1 calc R U . . .
C43 C 0.1427(4) 0.2652(2) 0.2511(4) 0.0264(13) Uani 1 1 d . . . . .
C44 C 0.1695(3) 0.2199(2) 0.2029(4) 0.0217(12) Uani 1 1 d . . . . .
C45 C 0.1012(4) 0.1980(2) 0.1405(4) 0.0281(13) Uani 1 1 d . . . . .
C46 C 0.0740(4) 0.1455(2) 0.1286(4) 0.0264(13) Uani 1 1 d . . . . .
H46 H 0.099145 0.116659 0.162130 0.032 Uiso 1 1 calc R U . . .
C47 C 0.0100(4) 0.1346(3) 0.0676(4) 0.0309(14) Uani 1 1 d . . . . .
H47 H -0.009252 0.098780 0.061062 0.037 Uiso 1 1 calc R U . . .
C48 C -0.0257(4) 0.1763(3) 0.0165(4) 0.0379(16) Uani 1 1 d . . . . .
H48 H -0.068662 0.168622 -0.025900 0.045 Uiso 1 1 calc R U . . .
C49 C 0.0012(4) 0.2293(3) 0.0270(4) 0.0340(15) Uani 1 1 d . . . . .
H49 H -0.023745 0.257776 -0.007469 0.041 Uiso 1 1 calc R U . . .
C50 C 0.0641(4) 0.2401(3) 0.0878(4) 0.0288(14) Uani 1 1 d . . . . .
Ru2 Ru 0.24404(3) 0.59444(2) 0.26312(3) 0.02313(13) Uani 1 1 d . . . . .
Cl11 Cl 0.18898(9) 0.55354(6) 0.13689(9) 0.0275(3) Uani 1 1 d . . . . .
Cl12 Cl 0.34303(11) 0.63942(8) 0.34583(12) 0.0423(4) Uani 1 1 d . . . . .
C101 C 0.1714(4) 0.6275(2) 0.2960(4) 0.0242(13) Uani 1 1 d . . . . .
H101 H 0.149735 0.609099 0.332765 0.029 Uiso 1 1 calc R U . . .
C102 C 0.1466(3) 0.6816(2) 0.2665(4) 0.0236(12) Uani 1 1 d . . . . .
C103 C 0.0951(4) 0.7094(3) 0.2951(4) 0.0317(14) Uani 1 1 d . . . . .
H103 H 0.075831 0.693028 0.335641 0.038 Uiso 1 1 calc R U . . .
C104 C 0.0720(4) 0.7602(3) 0.2652(5) 0.0413(17) Uani 1 1 d . . . . .
H104 H 0.037014 0.778904 0.284962 0.050 Uiso 1 1 calc R U . . .
C105 C 0.1004(5) 0.7841(3) 0.2058(5) 0.0416(18) Uani 1 1 d . . . . .
H105 H 0.084172 0.819167 0.184897 0.050 Uiso 1 1 calc R U . . .
C106 C 0.1515(4) 0.7576(3) 0.1768(4) 0.0349(16) Uani 1 1 d . . . . .
H106 H 0.170397 0.774368 0.136329 0.042 Uiso 1 1 calc R U . . .
C107 C 0.1753(4) 0.7062(2) 0.2074(4) 0.0258(13) Uani 1 1 d . . . . .
O108 O 0.2258(3) 0.67525(17) 0.1847(3) 0.0295(10) Uani 1 1 d . . . . .
C109 C 0.2564(5) 0.6949(3) 0.1186(5) 0.0396(18) Uani 1 1 d . . . . .
H109 H 0.270410 0.733964 0.129187 0.047 Uiso 1 1 calc R U . . .
C110 C 0.2017(5) 0.6901(4) 0.0353(5) 0.052(2) Uani 1 1 d . . . . .
H11D H 0.188200 0.651855 0.024116 0.078 Uiso 1 1 calc R U . . .
H11E H 0.222434 0.703967 -0.007847 0.078 Uiso 1 1 calc R U . . .
H11F H 0.158831 0.711444 0.035367 0.078 Uiso 1 1 calc R U . . .
C111 C 0.3228(5) 0.6618(4) 0.1255(6) 0.054(2) Uani 1 1 d . . . . .
H11G H 0.354509 0.664333 0.182184 0.081 Uiso 1 1 calc R U . . .
H11H H 0.348075 0.675670 0.086510 0.081 Uiso 1 1 calc R U . . .
H11I H 0.309339 0.623709 0.112506 0.081 Uiso 1 1 calc R U . . .
C121 C 0.2492(3) 0.5313(2) 0.3343(3) 0.0186(11) Uani 1 1 d . . . . .
N122 N 0.2928(3) 0.48869(19) 0.3387(3) 0.0212(10) Uani 1 1 d . . . . .
C123 C 0.3336(3) 0.4777(2) 0.2806(4) 0.0223(12) Uani 1 1 d . . . . .
C124 C 0.4053(4) 0.4943(3) 0.2951(4) 0.0323(15) Uani 1 1 d . . . . .
C125 C 0.4432(4) 0.4766(3) 0.2392(5) 0.0403(17) Uani 1 1 d . . . . .
H125 H 0.492242 0.487001 0.248672 0.048 Uiso 1 1 calc R U . . .
C126 C 0.4117(5) 0.4446(3) 0.1709(5) 0.0427(19) Uani 1 1 d . . . . .
C127 C 0.3407(4) 0.4297(3) 0.1573(4) 0.0347(16) Uani 1 1 d . . . . .
H127 H 0.318323 0.408318 0.110057 0.042 Uiso 1 1 calc R U . . .
C128 C 0.3007(4) 0.4455(2) 0.2114(4) 0.0268(13) Uani 1 1 d . . . . .
C129 C 0.4459(4) 0.5284(3) 0.3681(5) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.482986 0.506134 0.405600 0.072 Uiso 1 1 calc R U . . .
H12B H 0.412290 0.542036 0.397841 0.072 Uiso 1 1 calc R U . . .
H12C H 0.468689 0.559249 0.348202 0.072 Uiso 1 1 calc R U . . .
C130 C 0.4553(6) 0.4261(5) 0.1127(6) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.430161 0.396073 0.078164 0.106 Uiso 1 1 calc R U . . .
H13B H 0.502954 0.413720 0.145427 0.106 Uiso 1 1 calc R U . . .
H13C H 0.460846 0.456490 0.077241 0.106 Uiso 1 1 calc R U . . .
C131 C 0.2242(4) 0.4253(2) 0.1920(4) 0.0306(14) Uani 1 1 d . . . . .
H13D H 0.224266 0.385846 0.200636 0.046 Uiso 1 1 calc R U . . .
H13E H 0.199040 0.433655 0.134187 0.046 Uiso 1 1 calc R U . . .
H13F H 0.199624 0.443235 0.228686 0.046 Uiso 1 1 calc R U . . .
C132 C 0.2973(4) 0.4480(3) 0.4093(4) 0.0266(13) Uani 1 1 d . . . . .
C133 C 0.3669(4) 0.4568(4) 0.4772(5) 0.046(2) Uani 1 1 d . . . . .
H13G H 0.369718 0.494778 0.495692 0.070 Uiso 1 1 calc R U . . .
H13H H 0.408047 0.448659 0.455584 0.070 Uiso 1 1 calc R U . . .
H13I H 0.368030 0.432729 0.524032 0.070 Uiso 1 1 calc R U . . .
C134 C 0.2920(4) 0.3888(2) 0.3804(5) 0.0346(16) Uani 1 1 d . . . . .
H13J H 0.299669 0.364608 0.428512 0.052 Uiso 1 1 calc R U . . .
H13K H 0.328770 0.381611 0.351534 0.052 Uiso 1 1 calc R U . . .
H13L H 0.244088 0.382084 0.342566 0.052 Uiso 1 1 calc R U . . .
C135 C 0.2336(3) 0.4659(2) 0.4368(4) 0.0214(12) Uani 1 1 d . . . . .
C136 C 0.2012(3) 0.4452(2) 0.4900(4) 0.0217(12) Uani 1 1 d . . . . .
H136 H 0.214102 0.411353 0.517525 0.026 Uiso 1 1 calc R U . . .
C137 C 0.1406(3) 0.4819(2) 0.5019(4) 0.0235(12) Uani 1 1 d . . . . .
H137 H 0.116351 0.466946 0.542672 0.028 Uiso 1 1 calc R U . . .
C138 C 0.1764(3) 0.5374(2) 0.5277(4) 0.0236(12) Uani 1 1 d . . . . .
C139 C 0.1784(4) 0.5641(3) 0.6004(4) 0.0297(14) Uani 1 1 d . . . . .
H139 H 0.154681 0.549362 0.638162 0.036 Uiso 1 1 calc R U . . .
C140 C 0.2158(4) 0.6135(3) 0.6178(4) 0.0347(15) Uani 1 1 d . . . . .
H140 H 0.217883 0.632216 0.667859 0.042 Uiso 1 1 calc R U . . .
C141 C 0.2496(4) 0.6349(3) 0.5629(4) 0.0352(16) Uani 1 1 d . . . . .
H141 H 0.274875 0.668366 0.575593 0.042 Uiso 1 1 calc R U . . .
C142 C 0.2474(4) 0.6082(3) 0.4884(4) 0.0307(14) Uani 1 1 d . . . . .
H142 H 0.270734 0.623280 0.450489 0.037 Uiso 1 1 calc R U . . .
C143 C 0.2103(4) 0.5592(2) 0.4712(4) 0.0246(13) Uani 1 1 d . . . . .
C144 C 0.2054(3) 0.5204(2) 0.3968(3) 0.0207(12) Uani 1 1 d . . . . .
C145 C 0.1237(3) 0.5099(2) 0.3582(4) 0.0204(12) Uani 1 1 d . . . . .
C146 C 0.0848(3) 0.5160(2) 0.2767(4) 0.0231(12) Uani 1 1 d . . . . .
H146 H 0.107823 0.528618 0.236949 0.028 Uiso 1 1 calc R U . . .
C147 C 0.0119(4) 0.5038(2) 0.2525(4) 0.0290(14) Uani 1 1 d . . . . .
H147 H -0.014732 0.507468 0.195942 0.035 Uiso 1 1 calc R U . . .
C148 C -0.0227(4) 0.4860(3) 0.3109(4) 0.0292(14) Uani 1 1 d . . . . .
H148 H -0.073021 0.478793 0.294372 0.035 Uiso 1 1 calc R U . . .
C149 C 0.0165(4) 0.4790(2) 0.3927(4) 0.0262(13) Uani 1 1 d . . . . .
H149 H -0.006695 0.466532 0.432383 0.031 Uiso 1 1 calc R U . . .
C150 C 0.0899(3) 0.4901(2) 0.4169(4) 0.0198(11) Uani 1 1 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'
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 95.1(3) . . ?
C1 Ru1 O8 78.8(2) . . ?
C21 Ru1 O8 173.8(2) . . ?
C1 Ru1 Cl2 103.87(18) . . ?
C21 Ru1 Cl2 95.13(17) . . ?
O8 Ru1 Cl2 85.02(12) . . ?
C1 Ru1 Cl1 99.66(19) . . ?
C21 Ru1 Cl1 99.97(17) . . ?
O8 Ru1 Cl1 82.63(12) . . ?
Cl2 Ru1 Cl1 150.68(6) . . ?
C2 C1 Ru1 118.4(4) . . ?
C2 C1 H1 120.8 . . ?
Ru1 C1 H1 120.8 . . ?
C7 C2 C3 118.7(6) . . ?
C7 C2 C1 119.5(6) . . ?
C3 C2 C1 121.7(5) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 121.8(6) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.0(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
O8 C7 C6 126.1(6) . . ?
O8 C7 C2 113.2(5) . . ?
C6 C7 C2 120.7(6) . . ?
C7 O8 C9 119.6(5) . . ?
C7 O8 Ru1 108.6(3) . . ?
C9 O8 Ru1 131.7(4) . . ?
O8 C9 C11 106.2(5) . . ?
O8 C9 C10 109.6(5) . . ?
C11 C9 C10 113.4(6) . . ?
O8 C9 H9 109.2 . . ?
C11 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N22 C21 C44 107.7(5) . . ?
N22 C21 Ru1 122.8(5) . . ?
C44 C21 Ru1 129.5(4) . . ?
C21 N22 C23 121.1(5) . . ?
C21 N22 C32 116.8(5) . . ?
C23 N22 C32 122.0(5) . . ?
C24 C23 C28 120.7(6) . . ?
C24 C23 N22 120.4(5) . . ?
C28 C23 N22 118.9(5) . . ?
C25 C24 C23 118.2(6) . . ?
C25 C24 C29 117.0(6) . . ?
C23 C24 C29 124.8(6) . . ?
C24 C25 C26 122.5(7) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 117.4(7) . . ?
C27 C26 C30 122.7(8) . . ?
C25 C26 C30 119.8(7) . . ?
C26 C27 C28 123.0(7) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C23 118.1(6) . . ?
C27 C28 C31 118.7(6) . . ?
C23 C28 C31 123.1(6) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 N22 99.9(5) . . ?
C35 C32 C34 112.7(6) . . ?
N22 C32 C34 112.8(6) . . ?
C35 C32 C33 111.5(6) . . ?
N22 C32 C33 110.4(5) . . ?
C34 C32 C33 109.2(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 131.7(6) . . ?
C36 C35 C44 116.8(6) . . ?
C32 C35 C44 111.4(5) . . ?
C35 C36 C37 112.4(6) . . ?
C35 C36 H36 123.8 . . ?
C37 C36 H36 123.8 . . ?
C38 C37 C36 105.9(6) . . ?
C38 C37 C50 105.2(5) . . ?
C36 C37 C50 105.8(6) . . ?
C38 C37 H37 113.1 . . ?
C36 C37 H37 113.1 . . ?
C50 C37 H37 113.1 . . ?
C39 C38 C43 120.9(7) . . ?
C39 C38 C37 125.4(6) . . ?
C43 C38 C37 113.7(6) . . ?
C38 C39 C40 119.3(7) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 120.1(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 120.7(7) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.8(6) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C38 119.2(6) . . ?
C42 C43 C44 129.1(6) . . ?
C38 C43 C44 111.7(6) . . ?
C35 C44 C21 103.8(5) . . ?
C35 C44 C45 106.2(5) . . ?
C21 C44 C45 120.2(5) . . ?
C35 C44 C43 104.2(5) . . ?
C21 C44 C43 115.9(5) . . ?
C45 C44 C43 105.0(5) . . ?
C46 C45 C50 118.8(6) . . ?
C46 C45 C44 130.0(6) . . ?
C50 C45 C44 111.1(5) . . ?
C45 C46 C47 120.5(6) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.0(6) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.4(7) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 119.6(6) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C45 120.7(6) . . ?
C49 C50 C37 125.4(6) . . ?
C45 C50 C37 113.9(6) . . ?
C101 Ru2 C121 94.7(2) . . ?
C101 Ru2 Cl12 100.47(19) . . ?
C121 Ru2 Cl12 96.86(17) . . ?
C101 Ru2 Cl11 105.76(19) . . ?
C121 Ru2 Cl11 98.52(16) . . ?
Cl12 Ru2 Cl11 148.23(7) . . ?
C101 Ru2 O108 77.6(2) . . ?
C121 Ru2 O108 172.4(2) . . ?
Cl12 Ru2 O108 84.45(13) . . ?
Cl11 Ru2 O108 83.97(12) . . ?
C102 C101 Ru2 120.7(5) . . ?
C102 C101 H101 119.7 . . ?
Ru2 C101 H101 119.7 . . ?
C103 C102 C107 119.4(6) . . ?
C103 C102 C101 122.0(6) . . ?
C107 C102 C101 118.6(6) . . ?
C104 C103 C102 120.6(6) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C103 C104 C105 119.6(7) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C106 C105 C104 121.0(6) . . ?
C106 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C105 C106 C107 119.6(6) . . ?
C105 C106 H106 120.2 . . ?
C107 C106 H106 120.2 . . ?
O108 C107 C106 126.0(6) . . ?
O108 C107 C102 114.2(5) . . ?
C106 C107 C102 119.8(6) . . ?
C107 O108 C109 119.5(5) . . ?
C107 O108 Ru2 108.6(3) . . ?
C109 O108 Ru2 131.9(4) . . ?
O108 C109 C111 106.1(6) . . ?
O108 C109 C110 110.4(6) . . ?
C111 C109 C110 113.4(7) . . ?
O108 C109 H109 109.0 . . ?
C111 C109 H109 109.0 . . ?
C110 C109 H109 109.0 . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
N122 C121 C144 106.4(5) . . ?
N122 C121 Ru2 125.9(4) . . ?
C144 C121 Ru2 127.8(4) . . ?
C121 N122 C123 124.4(5) . . ?
C121 N122 C132 117.1(5) . . ?
C123 N122 C132 118.5(5) . . ?
C124 C123 C128 120.6(6) . . ?
C124 C123 N122 121.9(5) . . ?
C128 C123 N122 117.3(5) . . ?
C123 C124 C125 117.8(7) . . ?
C123 C124 C129 124.7(6) . . ?
C125 C124 C129 117.5(7) . . ?
C126 C125 C124 122.4(7) . . ?
C126 C125 H125 118.8 . . ?
C124 C125 H125 118.8 . . ?
C127 C126 C125 118.7(6) . . ?
C127 C126 C130 121.0(8) . . ?
C125 C126 C130 120.3(8) . . ?
C126 C127 C128 121.4(7) . . ?
C126 C127 H127 119.3 . . ?
C128 C127 H127 119.3 . . ?
C127 C128 C123 119.2(6) . . ?
C127 C128 C131 117.0(6) . . ?
C123 C128 C131 123.8(6) . . ?
C124 C129 H12A 109.5 . . ?
C124 C129 H12B 109.5 . . ?
H12A C129 H12B 109.5 . . ?
C124 C129 H12C 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C126 C130 H13A 109.5 . . ?
C126 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C126 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C135 C132 C133 111.1(6) . . ?
C135 C132 C134 113.0(5) . . ?
C133 C132 C134 110.0(6) . . ?
C135 C132 N122 99.8(5) . . ?
C133 C132 N122 109.5(5) . . ?
C134 C132 N122 113.0(5) . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C132 C134 H13J 109.5 . . ?
C132 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C132 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C136 C135 C132 132.5(5) . . ?
C136 C135 C144 117.1(5) . . ?
C132 C135 C144 110.3(5) . . ?
C135 C136 C137 112.3(5) . . ?
C135 C136 H136 123.8 . . ?
C137 C136 H136 123.8 . . ?
C150 C137 C136 106.0(5) . . ?
C150 C137 C138 105.8(5) . . ?
C136 C137 C138 105.0(5) . . ?
C150 C137 H137 113.1 . . ?
C136 C137 H137 113.1 . . ?
C138 C137 H137 113.1 . . ?
C139 C138 C143 121.0(6) . . ?
C139 C138 C137 124.9(5) . . ?
C143 C138 C137 114.0(5) . . ?
C138 C139 C140 118.9(6) . . ?
C138 C139 H139 120.6 . . ?
C140 C139 H139 120.6 . . ?
C141 C140 C139 120.5(6) . . ?
C141 C140 H140 119.8 . . ?
C139 C140 H140 119.8 . . ?
C140 C141 C142 121.1(6) . . ?
C140 C141 H141 119.5 . . ?
C142 C141 H141 119.5 . . ?
C143 C142 C141 118.5(6) . . ?
C143 C142 H142 120.8 . . ?
C141 C142 H142 120.8 . . ?
C142 C143 C138 120.1(6) . . ?
C142 C143 C144 127.8(5) . . ?
C138 C143 C144 112.0(5) . . ?
C135 C144 C121 104.8(5) . . ?
C135 C144 C145 103.7(4) . . ?
C121 C144 C145 115.5(5) . . ?
C135 C144 C143 104.4(5) . . ?
C121 C144 C143 121.1(5) . . ?
C145 C144 C143 105.5(5) . . ?
C146 C145 C150 120.1(6) . . ?
C146 C145 C144 127.6(5) . . ?
C150 C145 C144 112.3(5) . . ?
C145 C146 C147 120.0(6) . . ?
C145 C146 H146 120.0 . . ?
C147 C146 H146 120.0 . . ?
C146 C147 C148 120.3(6) . . ?
C146 C147 H147 119.8 . . ?
C148 C147 H147 119.8 . . ?
C149 C148 C147 119.8(6) . . ?
C149 C148 H148 120.1 . . ?
C147 C148 H148 120.1 . . ?
C148 C149 C150 120.0(6) . . ?
C148 C149 H149 120.0 . . ?
C150 C149 H149 120.0 . . ?
C149 C150 C145 119.7(6) . . ?
C149 C150 C137 126.5(5) . . ?
C145 C150 C137 113.8(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 1.844(6) . ?
Ru1 C21 1.956(6) . ?
Ru1 O8 2.300(4) . ?
Ru1 Cl2 2.3297(15) . ?
Ru1 Cl1 2.3312(15) . ?
C1 C2 1.430(8) . ?
C1 H1 0.9500 . ?
C2 C7 1.407(8) . ?
C2 C3 1.420(9) . ?
C3 C4 1.386(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(9) . ?
C6 H6 0.9500 . ?
C7 O8 1.377(8) . ?
O8 C9 1.471(7) . ?
C9 C11 1.507(11) . ?
C9 C10 1.514(10) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 N22 1.333(8) . ?
C21 C44 1.533(9) . ?
N22 C23 1.457(8) . ?
N22 C32 1.522(8) . ?
C23 C24 1.403(9) . ?
C23 C28 1.405(9) . ?
C24 C25 1.388(11) . ?
C24 C29 1.511(10) . ?
C25 C26 1.394(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(10) . ?
C26 C30 1.499(11) . ?
C27 C28 1.383(10) . ?
C27 H27 0.9500 . ?
C28 C31 1.511(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.497(9) . ?
C32 C34 1.525(10) . ?
C32 C33 1.535(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.326(9) . ?
C35 C44 1.519(8) . ?
C36 C37 1.523(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.520(10) . ?
C37 C50 1.524(9) . ?
C37 H37 1.0000 . ?
C38 C39 1.389(9) . ?
C38 C43 1.406(9) . ?
C39 C40 1.392(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.548(8) . ?
C44 C45 1.537(9) . ?
C45 C46 1.388(8) . ?
C45 C50 1.420(9) . ?
C46 C47 1.396(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.379(10) . ?
C49 H49 0.9500 . ?
Ru2 C101 1.834(7) . ?
Ru2 C121 1.943(5) . ?
Ru2 Cl12 2.3100(18) . ?
Ru2 Cl11 2.3203(16) . ?
Ru2 O108 2.355(4) . ?
C101 C102 1.452(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.397(9) . ?
C102 C107 1.400(9) . ?
C103 C104 1.372(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.394(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.378(10) . ?
C105 H105 0.9500 . ?
C106 C107 1.394(9) . ?
C106 H106 0.9500 . ?
C107 O108 1.372(7) . ?
O108 C109 1.475(7) . ?
C109 C111 1.495(12) . ?
C109 C110 1.507(12) . ?
C109 H109 1.0000 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C121 N122 1.334(7) . ?
C121 C144 1.544(8) . ?
N122 C123 1.438(7) . ?
N122 C132 1.534(7) . ?
C123 C124 1.398(9) . ?
C123 C128 1.406(8) . ?
C124 C125 1.411(10) . ?
C124 C129 1.512(10) . ?
C125 C126 1.383(12) . ?
C125 H125 0.9500 . ?
C126 C127 1.376(11) . ?
C126 C130 1.525(10) . ?
C127 C128 1.399(9) . ?
C127 H127 0.9500 . ?
C128 C131 1.506(9) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 C135 1.495(9) . ?
C132 C133 1.519(10) . ?
C132 C134 1.529(9) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 C136 1.324(8) . ?
C135 C144 1.528(8) . ?
C136 C137 1.534(8) . ?
C136 H136 0.9500 . ?
C137 C150 1.505(9) . ?
C137 C138 1.537(8) . ?
C137 H137 1.0000 . ?
C138 C139 1.377(8) . ?
C138 C143 1.398(8) . ?
C139 C140 1.400(9) . ?
C139 H139 0.9500 . ?
C140 C141 1.372(10) . ?
C140 H140 0.9500 . ?
C141 C142 1.403(9) . ?
C141 H141 0.9500 . ?
C142 C143 1.391(8) . ?
C142 H142 0.9500 . ?
C143 C144 1.553(8) . ?
C144 C145 1.551(8) . ?
C145 C146 1.376(8) . ?
C145 C150 1.410(8) . ?
C146 C147 1.386(9) . ?
C146 H146 0.9500 . ?
C147 C148 1.401(9) . ?
C147 H147 0.9500 . ?
C148 C149 1.384(9) . ?
C148 H148 0.9500 . ?
C149 C150 1.389(9) . ?
C149 H149 0.9500 . ?
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 -171.9(5) . . . . ?
O8 Ru1 C1 C2 9.6(4) . . . . ?
Cl2 Ru1 C1 C2 91.6(4) . . . . ?
Cl1 Ru1 C1 C2 -70.8(5) . . . . ?
Ru1 C1 C2 C7 -8.1(7) . . . . ?
Ru1 C1 C2 C3 171.4(4) . . . . ?
C7 C2 C3 C4 1.9(9) . . . . ?
C1 C2 C3 C4 -177.6(6) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C3 C4 C5 C6 -1.2(10) . . . . ?
C4 C5 C6 C7 1.3(10) . . . . ?
C5 C6 C7 O8 -179.7(6) . . . . ?
C5 C6 C7 C2 0.2(9) . . . . ?
C3 C2 C7 O8 178.2(5) . . . . ?
C1 C2 C7 O8 -2.3(8) . . . . ?
C3 C2 C7 C6 -1.8(9) . . . . ?
C1 C2 C7 C6 177.7(6) . . . . ?
C6 C7 O8 C9 9.6(9) . . . . ?
C2 C7 O8 C9 -170.4(5) . . . . ?
C6 C7 O8 Ru1 -171.0(5) . . . . ?
C2 C7 O8 Ru1 9.0(6) . . . . ?
C7 O8 C9 C11 -165.4(5) . . . . ?
Ru1 O8 C9 C11 15.4(8) . . . . ?
C7 O8 C9 C10 71.7(7) . . . . ?
Ru1 O8 C9 C10 -107.5(6) . . . . ?
C44 C21 N22 C23 169.0(5) . . . . ?
Ru1 C21 N22 C23 -12.2(7) . . . . ?
C44 C21 N22 C32 -6.3(7) . . . . ?
Ru1 C21 N22 C32 172.5(4) . . . . ?
C21 N22 C23 C24 92.5(7) . . . . ?
C32 N22 C23 C24 -92.4(7) . . . . ?
C21 N22 C23 C28 -85.9(7) . . . . ?
C32 N22 C23 C28 89.1(7) . . . . ?
C28 C23 C24 C25 2.6(10) . . . . ?
N22 C23 C24 C25 -175.8(6) . . . . ?
C28 C23 C24 C29 -174.5(6) . . . . ?
N22 C23 C24 C29 7.1(10) . . . . ?
C23 C24 C25 C26 -1.7(11) . . . . ?
C29 C24 C25 C26 175.6(7) . . . . ?
C24 C25 C26 C27 0.6(11) . . . . ?
C24 C25 C26 C30 178.8(7) . . . . ?
C25 C26 C27 C28 -0.2(11) . . . . ?
C30 C26 C27 C28 -178.4(7) . . . . ?
C26 C27 C28 C23 1.1(10) . . . . ?
C26 C27 C28 C31 179.7(6) . . . . ?
C24 C23 C28 C27 -2.3(9) . . . . ?
N22 C23 C28 C27 176.2(6) . . . . ?
C24 C23 C28 C31 179.2(6) . . . . ?
N22 C23 C28 C31 -2.3(9) . . . . ?
C21 N22 C32 C35 6.6(7) . . . . ?
C23 N22 C32 C35 -168.6(5) . . . . ?
C21 N22 C32 C34 126.5(6) . . . . ?
C23 N22 C32 C34 -48.7(8) . . . . ?
C21 N22 C32 C33 -111.0(6) . . . . ?
C23 N22 C32 C33 73.8(7) . . . . ?
N22 C32 C35 C36 175.0(7) . . . . ?
C34 C32 C35 C36 55.0(10) . . . . ?
C33 C32 C35 C36 -68.2(9) . . . . ?
N22 C32 C35 C44 -4.0(6) . . . . ?
C34 C32 C35 C44 -124.1(6) . . . . ?
C33 C32 C35 C44 112.7(6) . . . . ?
C32 C35 C36 C37 -177.6(7) . . . . ?
C44 C35 C36 C37 1.4(9) . . . . ?
C35 C36 C37 C38 55.0(7) . . . . ?
C35 C36 C37 C50 -56.3(8) . . . . ?
C36 C37 C38 C39 125.1(7) . . . . ?
C50 C37 C38 C39 -123.2(7) . . . . ?
C36 C37 C38 C43 -55.5(7) . . . . ?
C50 C37 C38 C43 56.2(7) . . . . ?
C43 C38 C39 C40 -0.5(10) . . . . ?
C37 C38 C39 C40 178.8(7) . . . . ?
C38 C39 C40 C41 1.2(10) . . . . ?
C39 C40 C41 C42 -0.9(10) . . . . ?
C40 C41 C42 C43 -0.1(10) . . . . ?
C41 C42 C43 C38 0.8(9) . . . . ?
C41 C42 C43 C44 -179.5(6) . . . . ?
C39 C38 C43 C42 -0.4(10) . . . . ?
C37 C38 C43 C42 -179.9(6) . . . . ?
C39 C38 C43 C44 179.8(6) . . . . ?
C37 C38 C43 C44 0.3(8) . . . . ?
C36 C35 C44 C21 -178.2(6) . . . . ?
C32 C35 C44 C21 1.0(7) . . . . ?
C36 C35 C44 C45 54.1(7) . . . . ?
C32 C35 C44 C45 -126.7(6) . . . . ?
C36 C35 C44 C43 -56.5(7) . . . . ?
C32 C35 C44 C43 122.8(6) . . . . ?
N22 C21 C44 C35 3.1(6) . . . . ?
Ru1 C21 C44 C35 -175.6(4) . . . . ?
N22 C21 C44 C45 121.5(6) . . . . ?
Ru1 C21 C44 C45 -57.2(7) . . . . ?
N22 C21 C44 C43 -110.5(6) . . . . ?
Ru1 C21 C44 C43 70.7(6) . . . . ?
C42 C43 C44 C35 -126.2(7) . . . . ?
C38 C43 C44 C35 53.5(7) . . . . ?
C42 C43 C44 C21 -12.8(9) . . . . ?
C38 C43 C44 C21 166.9(5) . . . . ?
C42 C43 C44 C45 122.3(7) . . . . ?
C38 C43 C44 C45 -58.0(6) . . . . ?
C35 C44 C45 C46 126.2(7) . . . . ?
C21 C44 C45 C46 9.0(10) . . . . ?
C43 C44 C45 C46 -123.7(7) . . . . ?
C35 C44 C45 C50 -52.0(7) . . . . ?
C21 C44 C45 C50 -169.1(5) . . . . ?
C43 C44 C45 C50 58.1(7) . . . . ?
C50 C45 C46 C47 -2.2(10) . . . . ?
C44 C45 C46 C47 179.8(6) . . . . ?
C45 C46 C47 C48 2.2(10) . . . . ?
C46 C47 C48 C49 -1.6(11) . . . . ?
C47 C48 C49 C50 1.0(11) . . . . ?
C48 C49 C50 C45 -1.0(11) . . . . ?
C48 C49 C50 C37 -179.4(7) . . . . ?
C46 C45 C50 C49 1.6(10) . . . . ?
C44 C45 C50 C49 180.0(6) . . . . ?
C46 C45 C50 C37 -179.8(6) . . . . ?
C44 C45 C50 C37 -1.4(8) . . . . ?
C38 C37 C50 C49 122.8(7) . . . . ?
C36 C37 C50 C49 -125.4(7) . . . . ?
C38 C37 C50 C45 -55.8(8) . . . . ?
C36 C37 C50 C45 56.0(7) . . . . ?
C121 Ru2 C101 C102 175.2(5) . . . . ?
Cl12 Ru2 C101 C102 77.3(5) . . . . ?
Cl11 Ru2 C101 C102 -84.6(5) . . . . ?
O108 Ru2 C101 C102 -4.6(5) . . . . ?
Ru2 C101 C102 C103 -175.3(5) . . . . ?
Ru2 C101 C102 C107 5.1(8) . . . . ?
C107 C102 C103 C104 0.5(10) . . . . ?
C101 C102 C103 C104 -179.1(7) . . . . ?
C102 C103 C104 C105 0.1(12) . . . . ?
C103 C104 C105 C106 -0.3(13) . . . . ?
C104 C105 C106 C107 0.0(12) . . . . ?
C105 C106 C107 O108 -179.7(7) . . . . ?
C105 C106 C107 C102 0.5(11) . . . . ?
C103 C102 C107 O108 179.4(6) . . . . ?
C101 C102 C107 O108 -1.0(8) . . . . ?
C103 C102 C107 C106 -0.8(10) . . . . ?
C101 C102 C107 C106 178.8(6) . . . . ?
C106 C107 O108 C109 -3.9(10) . . . . ?
C102 C107 O108 C109 175.8(6) . . . . ?
C106 C107 O108 Ru2 177.9(6) . . . . ?
C102 C107 O108 Ru2 -2.4(6) . . . . ?
C107 O108 C109 C111 164.0(6) . . . . ?
Ru2 O108 C109 C111 -18.3(9) . . . . ?
C107 O108 C109 C110 -72.8(8) . . . . ?
Ru2 O108 C109 C110 104.9(7) . . . . ?
C144 C121 N122 C123 168.4(5) . . . . ?
Ru2 C121 N122 C123 -12.2(8) . . . . ?
C144 C121 N122 C132 -9.5(7) . . . . ?
Ru2 C121 N122 C132 169.9(4) . . . . ?
C121 N122 C123 C124 95.0(8) . . . . ?
C132 N122 C123 C124 -87.1(7) . . . . ?
C121 N122 C123 C128 -90.2(7) . . . . ?
C132 N122 C123 C128 87.6(7) . . . . ?
C128 C123 C124 C125 -1.4(9) . . . . ?
N122 C123 C124 C125 173.2(6) . . . . ?
C128 C123 C124 C129 -179.3(7) . . . . ?
N122 C123 C124 C129 -4.7(10) . . . . ?
C123 C124 C125 C126 1.1(11) . . . . ?
C129 C124 C125 C126 179.1(7) . . . . ?
C124 C125 C126 C127 0.1(11) . . . . ?
C124 C125 C126 C130 -179.4(7) . . . . ?
C125 C126 C127 C128 -1.1(11) . . . . ?
C130 C126 C127 C128 178.4(7) . . . . ?
C126 C127 C128 C123 0.8(10) . . . . ?
C126 C127 C128 C131 -178.0(6) . . . . ?
C124 C123 C128 C127 0.5(9) . . . . ?
N122 C123 C128 C127 -174.3(5) . . . . ?
C124 C123 C128 C131 179.1(6) . . . . ?
N122 C123 C128 C131 4.3(9) . . . . ?
C121 N122 C132 C135 13.4(7) . . . . ?
C123 N122 C132 C135 -164.6(5) . . . . ?
C121 N122 C132 C133 -103.3(6) . . . . ?
C123 N122 C132 C133 78.7(7) . . . . ?
C121 N122 C132 C134 133.7(6) . . . . ?
C123 N122 C132 C134 -44.3(7) . . . . ?
C133 C132 C135 C136 -72.4(9) . . . . ?
C134 C132 C135 C136 51.8(9) . . . . ?
N122 C132 C135 C136 172.1(6) . . . . ?
C133 C132 C135 C144 104.2(6) . . . . ?
C134 C132 C135 C144 -131.7(5) . . . . ?
N122 C132 C135 C144 -11.3(6) . . . . ?
C132 C135 C136 C137 175.4(6) . . . . ?
C144 C135 C136 C137 -1.0(8) . . . . ?
C135 C136 C137 C150 56.5(6) . . . . ?
C135 C136 C137 C138 -55.1(6) . . . . ?
C150 C137 C138 C139 126.8(7) . . . . ?
C136 C137 C138 C139 -121.4(7) . . . . ?
C150 C137 C138 C143 -55.3(7) . . . . ?
C136 C137 C138 C143 56.5(7) . . . . ?
C143 C138 C139 C140 -0.8(10) . . . . ?
C137 C138 C139 C140 177.0(6) . . . . ?
C138 C139 C140 C141 0.4(11) . . . . ?
C139 C140 C141 C142 0.1(12) . . . . ?
C140 C141 C142 C143 -0.2(11) . . . . ?
C141 C142 C143 C138 -0.1(10) . . . . ?
C141 C142 C143 C144 -175.0(6) . . . . ?
C139 C138 C143 C142 0.6(10) . . . . ?
C137 C138 C143 C142 -177.4(6) . . . . ?
C139 C138 C143 C144 176.3(6) . . . . ?
C137 C138 C143 C144 -1.8(8) . . . . ?
C136 C135 C144 C121 -175.8(5) . . . . ?
C132 C135 C144 C121 7.1(6) . . . . ?
C136 C135 C144 C145 -54.3(7) . . . . ?
C132 C135 C144 C145 128.5(5) . . . . ?
C136 C135 C144 C143 56.0(7) . . . . ?
C132 C135 C144 C143 -121.2(5) . . . . ?
N122 C121 C144 C135 1.3(6) . . . . ?
Ru2 C121 C144 C135 -178.1(4) . . . . ?
N122 C121 C144 C145 -112.1(5) . . . . ?
Ru2 C121 C144 C145 68.5(6) . . . . ?
N122 C121 C144 C143 118.6(6) . . . . ?
Ru2 C121 C144 C143 -60.8(7) . . . . ?
C142 C143 C144 C135 122.8(7) . . . . ?
C138 C143 C144 C135 -52.4(7) . . . . ?
C142 C143 C144 C121 5.2(10) . . . . ?
C138 C143 C144 C121 -170.0(5) . . . . ?
C142 C143 C144 C145 -128.3(7) . . . . ?
C138 C143 C144 C145 56.5(6) . . . . ?
C135 C144 C145 C146 -123.0(6) . . . . ?
C121 C144 C145 C146 -9.0(8) . . . . ?
C143 C144 C145 C146 127.5(6) . . . . ?
C135 C144 C145 C150 54.7(6) . . . . ?
C121 C144 C145 C150 168.7(5) . . . . ?
C143 C144 C145 C150 -54.8(6) . . . . ?
C150 C145 C146 C147 1.3(8) . . . . ?
C144 C145 C146 C147 178.8(5) . . . . ?
C145 C146 C147 C148 1.0(9) . . . . ?
C146 C147 C148 C149 -2.1(9) . . . . ?
C147 C148 C149 C150 0.7(9) . . . . ?
C148 C149 C150 C145 1.6(9) . . . . ?
C148 C149 C150 C137 -176.6(6) . . . . ?
C146 C145 C150 C149 -2.6(8) . . . . ?
C144 C145 C150 C149 179.5(5) . . . . ?
C146 C145 C150 C137 175.8(5) . . . . ?
C144 C145 C150 C137 -2.0(7) . . . . ?
C136 C137 C150 C149 124.3(6) . . . . ?
C138 C137 C150 C149 -124.5(6) . . . . ?
C136 C137 C150 C145 -54.0(6) . . . . ?
C138 C137 C150 C145 57.1(6) . . . . ?
