#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:35:31 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281311 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567869.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_1567869
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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C33 H47 Cl2 N O Ru, C H2 Cl2'
_chemical_formula_sum            'C34 H49 Cl4 N O Ru'
_chemical_formula_weight         730.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-05-11 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.897(5)
_cell_angle_beta                 93.661(5)
_cell_angle_gamma                99.297(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4383(14)
_cell_length_b                   12.2309(16)
_cell_length_c                   13.850(2)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5383
_cell_measurement_theta_min      2.3730
_cell_measurement_wavelength     0.710730
_cell_volume                     1711.4(4)
_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-PHOTON70
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0737471
_diffrn_orient_matrix_UB_12      0.0193374
_diffrn_orient_matrix_UB_13      0.0531843
_diffrn_orient_matrix_UB_21      0.0636280
_diffrn_orient_matrix_UB_22      -0.0056413
_diffrn_orient_matrix_UB_23      -0.0508627
_diffrn_orient_matrix_UB_31      0.0045860
_diffrn_orient_matrix_UB_32      0.0818612
_diffrn_orient_matrix_UB_33      -0.0020433
_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  0.0573
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18746
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         1.986
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.553
_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    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.370
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0909P)²+4.2029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                6202
_reflns_number_total             7744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cy01795d2.cif
_cod_data_source_block           JAT274
_cod_depositor_comments
'Adding full bibliography for 1567867--1567872.cif.'
_cod_database_code               1567869
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.17683(3) 0.26182(3) 0.32121(2) 0.01714(12) Uani 1 1 d . . . . .
Cl1 Cl -0.00644(10) 0.14116(9) 0.23520(8) 0.0242(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28030(10) 0.43230(9) 0.41791(8) 0.0245(2) Uani 1 1 d . . . . .
C1 C 0.2767(4) 0.1636(4) 0.3600(3) 0.0236(9) Uani 1 1 d . . . . .
H1 H 0.348028 0.146305 0.324536 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2469(4) 0.1127(4) 0.4444(3) 0.0212(9) Uani 1 1 d . . . . .
C3 C 0.3140(5) 0.0314(4) 0.4718(4) 0.0290(10) Uani 1 1 d . . . . .
H3 H 0.382612 0.009273 0.435306 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2811(5) -0.0172(4) 0.5519(4) 0.0339(11) Uani 1 1 d . . . . .
H4 H 0.326909 -0.072448 0.570630 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1810(5) 0.0153(5) 0.6046(4) 0.0367(12) Uani 1 1 d . . . . .
H5 H 0.158473 -0.018280 0.659528 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1126(5) 0.0963(4) 0.5786(4) 0.0304(11) Uani 1 1 d . . . . .
H6 H 0.043827 0.117722 0.615209 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1460(4) 0.1446(4) 0.4993(3) 0.0223(9) Uani 1 1 d . . . . .
O8 O 0.0857(3) 0.2233(3) 0.4632(2) 0.0223(6) Uani 1 1 d . . . . .
C9 C -0.0061(4) 0.2791(5) 0.5212(4) 0.0294(10) Uani 1 1 d . . . . .
H9 H -0.069255 0.220979 0.544573 0.035 Uiso 1 1 calc R U . . .
C10 C -0.0783(5) 0.3356(5) 0.4522(4) 0.0378(12) Uani 1 1 d . . . . .
H10A H -0.017423 0.395201 0.431724 0.057 Uiso 1 1 calc R U . . .
H10B H -0.146745 0.368627 0.485848 0.057 Uiso 1 1 calc R U . . .
H10C H -0.117955 0.279879 0.394175 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0672(5) 0.3606(5) 0.6091(4) 0.0377(12) Uani 1 1 d . . . . .
H11A H 0.109650 0.318967 0.652425 0.057 Uiso 1 1 calc R U . . .
H11B H 0.006181 0.401235 0.645173 0.057 Uiso 1 1 calc R U . . .
H11C H 0.133441 0.414606 0.586656 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2403(4) 0.2816(3) 0.1969(3) 0.0171(8) Uani 1 1 d . . . . .
C22 C 0.1933(4) 0.3731(4) 0.1467(3) 0.0191(8) Uani 1 1 d . . . . .
C23 C 0.0599(4) 0.3960(4) 0.1777(3) 0.0224(9) Uani 1 1 d . . . . .
H23A H -0.005850 0.326495 0.156405 0.027 Uiso 1 1 calc R U . . .
H23B H 0.065000 0.415795 0.250390 0.027 Uiso 1 1 calc R U . . .
C24 C 0.0159(4) 0.4913(4) 0.1335(4) 0.0277(10) Uani 1 1 d . . . . .
H24A H -0.000587 0.467132 0.061221 0.033 Uiso 1 1 calc R U . . .
H24B H -0.067267 0.505984 0.159230 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1154(5) 0.5999(4) 0.1566(4) 0.0337(11) Uani 1 1 d . . . . .
H25A H 0.120245 0.631881 0.227711 0.040 Uiso 1 1 calc R U . . .
H25B H 0.086627 0.655447 0.119552 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2499(5) 0.5803(4) 0.1297(4) 0.0303(10) Uani 1 1 d . . . . .
H26A H 0.313998 0.650542 0.152750 0.036 Uiso 1 1 calc R U . . .
H26B H 0.248681 0.560686 0.057204 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2920(4) 0.4847(4) 0.1764(4) 0.0253(9) Uani 1 1 d . . . . .
H27A H 0.300994 0.507654 0.248979 0.030 Uiso 1 1 calc R U . . .
H27B H 0.378356 0.472245 0.155730 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1905(4) 0.3231(4) 0.0372(3) 0.0241(9) Uani 1 1 d . . . . .
H28A H 0.103016 0.279436 0.011806 0.029 Uiso 1 1 calc R U . . .
H28B H 0.211807 0.383763 -0.001136 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2928(5) 0.2460(4) 0.0289(4) 0.0282(10) Uani 1 1 d . . . . .
C30 C 0.2434(6) 0.1386(5) -0.0462(4) 0.0366(12) Uani 1 1 d . . . . .
H30A H 0.307141 0.087936 -0.046477 0.055 Uiso 1 1 calc R U . . .
H30B H 0.231081 0.157489 -0.111706 0.055 Uiso 1 1 calc R U . . .
H30C H 0.160040 0.101312 -0.028657 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4251(5) 0.3010(5) 0.0020(4) 0.0396(13) Uani 1 1 d . . . . .
H31A H 0.487386 0.249276 0.004007 0.059 Uiso 1 1 calc R U . . .
H31B H 0.457477 0.371042 0.049111 0.059 Uiso 1 1 calc R U . . .
H31C H 0.415049 0.317874 -0.064495 0.059 Uiso 1 1 calc R U . . .
N32 N 0.3027(3) 0.2206(3) 0.1325(3) 0.0204(7) Uani 1 1 d . . . . .
C33 C 0.3865(4) 0.1438(4) 0.1578(3) 0.0213(9) Uani 1 1 d . . . . .
C34 C 0.5156(4) 0.1915(4) 0.1997(3) 0.0247(9) Uani 1 1 d . . . . .
C35 C 0.5982(5) 0.1185(4) 0.2227(4) 0.0302(10) Uani 1 1 d . . . . .
H35 H 0.685235 0.148591 0.249669 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5554(5) 0.0030(5) 0.2069(4) 0.0348(12) Uani 1 1 d . . . . .
H36 H 0.612887 -0.045648 0.222332 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4287(5) -0.0408(4) 0.1685(4) 0.0324(11) Uani 1 1 d . . . . .
H37 H 0.399949 -0.120045 0.158301 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3412(5) 0.0275(4) 0.1441(3) 0.0255(9) Uani 1 1 d . . . . .
C41 C 0.5663(4) 0.3173(4) 0.2293(4) 0.0299(10) Uani 1 1 d . . . . .
H41 H 0.499162 0.357964 0.204192 0.036 Uiso 1 1 calc R U . . .
C42 C 0.5848(5) 0.3512(5) 0.3415(4) 0.0358(12) Uani 1 1 d . . . . .
H42A H 0.500325 0.336453 0.368176 0.054 Uiso 1 1 calc R U . . .
H42B H 0.621635 0.431666 0.359865 0.054 Uiso 1 1 calc R U . . .
H42C H 0.644317 0.307184 0.368222 0.054 Uiso 1 1 calc R U . . .
C43 C 0.6941(5) 0.3549(6) 0.1863(5) 0.0433(14) Uani 1 1 d . . . . .
H43A H 0.762765 0.319361 0.212938 0.065 Uiso 1 1 calc R U . . .
H43B H 0.719089 0.437063 0.204073 0.065 Uiso 1 1 calc R U . . .
H43C H 0.682281 0.332345 0.114502 0.065 Uiso 1 1 calc R U . . .
C44 C 0.2011(5) -0.0314(4) 0.1111(4) 0.0292(10) Uani 1 1 d . . . . .
H44 H 0.148954 0.026580 0.096459 0.035 Uiso 1 1 calc R U . . .
C45 C 0.1928(6) -0.1208(5) 0.0179(4) 0.0431(14) Uani 1 1 d . . . . .
H45A H 0.227917 -0.185749 0.033980 0.065 Uiso 1 1 calc R U . . .
H45B H 0.243529 -0.088910 -0.030963 0.065 Uiso 1 1 calc R U . . .
H45C H 0.101471 -0.144973 -0.009088 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1411(5) -0.0858(4) 0.1930(4) 0.0341(11) Uani 1 1 d . . . . .
H46A H 0.192953 -0.140851 0.210268 0.051 Uiso 1 1 calc R U . . .
H46B H 0.051614 -0.123893 0.170229 0.051 Uiso 1 1 calc R U . . .
H46C H 0.140267 -0.027475 0.251035 0.051 Uiso 1 1 calc R U . . .
C101 C 0.5168(6) 0.6705(5) 0.3878(5) 0.0440(14) Uani 1 1 d . . . . .
H10D H 0.478046 0.591070 0.387882 0.053 Uiso 1 1 calc R U . . .
H10E H 0.580585 0.697198 0.446424 0.053 Uiso 1 1 calc R U . . .
Cl11 Cl 0.39364(19) 0.75281(15) 0.39425(16) 0.0652(5) Uani 1 1 d . . . . .
Cl12 Cl 0.59755(16) 0.67786(17) 0.28053(14) 0.0606(5) 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'
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'
Cl Cl 0.1484 0.1585 '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 101.81(19) . . ?
C1 Ru1 O8 78.15(16) . . ?
C21 Ru1 O8 174.50(13) . . ?
C1 Ru1 Cl2 101.35(14) . . ?
C21 Ru1 Cl2 99.35(12) . . ?
O8 Ru1 Cl2 86.02(8) . . ?
C1 Ru1 Cl1 102.79(14) . . ?
C21 Ru1 Cl1 88.56(12) . . ?
O8 Ru1 Cl1 86.10(8) . . ?
Cl2 Ru1 Cl1 152.43(4) . . ?
C2 C1 Ru1 120.0(3) . . ?
C2 C1 H1 120.0 . . ?
Ru1 C1 H1 120.0 . . ?
C3 C2 C7 119.1(4) . . ?
C3 C2 C1 121.8(4) . . ?
C7 C2 C1 119.1(4) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 119.0(5) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 O8 125.7(4) . . ?
C6 C7 C2 120.9(4) . . ?
O8 C7 C2 113.3(4) . . ?
C7 O8 C9 119.9(4) . . ?
C7 O8 Ru1 109.2(2) . . ?
C9 O8 Ru1 130.3(3) . . ?
O8 C9 C11 109.8(4) . . ?
O8 C9 C10 106.2(4) . . ?
C11 C9 C10 113.1(5) . . ?
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 . . ?
N32 C21 C22 107.8(3) . . ?
N32 C21 Ru1 133.5(3) . . ?
C22 C21 Ru1 117.7(3) . . ?
C28 C22 C21 102.5(3) . . ?
C28 C22 C23 113.4(4) . . ?
C21 C22 C23 111.7(3) . . ?
C28 C22 C27 111.9(4) . . ?
C21 C22 C27 109.6(3) . . ?
C23 C22 C27 107.8(4) . . ?
C24 C23 C22 112.3(4) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 113.0(4) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 111.7(4) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.1(4) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C22 112.3(4) . . ?
C26 C27 H27A 109.1 . . ?
C22 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C22 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C22 106.5(4) . . ?
C29 C28 H28A 110.4 . . ?
C22 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C22 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
N32 C29 C30 110.7(4) . . ?
N32 C29 C28 100.8(3) . . ?
C30 C29 C28 110.8(4) . . ?
N32 C29 C31 111.5(4) . . ?
C30 C29 C31 108.6(4) . . ?
C28 C29 C31 114.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 N32 C33 124.5(4) . . ?
C21 N32 C29 114.9(4) . . ?
C33 N32 C29 120.3(3) . . ?
C38 C33 C34 121.1(4) . . ?
C38 C33 N32 121.4(4) . . ?
C34 C33 N32 117.5(4) . . ?
C35 C34 C33 118.1(4) . . ?
C35 C34 C41 117.5(4) . . ?
C33 C34 C41 124.2(4) . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.5(5) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 122.1(5) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C33 117.9(4) . . ?
C37 C38 C44 116.3(4) . . ?
C33 C38 C44 125.7(4) . . ?
C34 C41 C43 113.0(4) . . ?
C34 C41 C42 110.0(4) . . ?
C43 C41 C42 109.6(4) . . ?
C34 C41 H41 108.0 . . ?
C43 C41 H41 108.0 . . ?
C42 C41 H41 108.0 . . ?
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 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C38 111.8(4) . . ?
C45 C44 C46 109.6(4) . . ?
C38 C44 C46 110.6(4) . . ?
C45 C44 H44 108.2 . . ?
C38 C44 H44 108.2 . . ?
C46 C44 H44 108.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl11 C101 Cl12 111.2(4) . . ?
Cl11 C101 H10D 109.4 . . ?
Cl12 C101 H10D 109.4 . . ?
Cl11 C101 H10E 109.4 . . ?
Cl12 C101 H10E 109.4 . . ?
H10D C101 H10E 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.837(5) . ?
Ru1 C21 1.924(4) . ?
Ru1 O8 2.326(3) . ?
Ru1 Cl2 2.3315(11) . ?
Ru1 Cl1 2.3344(11) . ?
C1 C2 1.443(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(7) . ?
C2 C7 1.404(6) . ?
C3 C4 1.382(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(7) . ?
C6 H6 0.9500 . ?
C7 O8 1.377(5) . ?
O8 C9 1.466(5) . ?
C9 C11 1.509(7) . ?
C9 C10 1.505(7) . ?
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 N32 1.334(6) . ?
C21 C22 1.542(6) . ?
C22 C28 1.531(6) . ?
C22 C23 1.538(6) . ?
C22 C27 1.547(6) . ?
C23 C24 1.525(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.539(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.531(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N32 1.520(6) . ?
C29 C30 1.522(7) . ?
C29 C31 1.533(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N32 C33 1.453(6) . ?
C33 C38 1.400(6) . ?
C33 C34 1.422(6) . ?
C34 C35 1.397(7) . ?
C34 C41 1.519(7) . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(7) . ?
C37 H37 0.9500 . ?
C38 C44 1.526(7) . ?
C41 C43 1.530(7) . ?
C41 C42 1.528(7) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.530(7) . ?
C44 C46 1.529(7) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C101 Cl11 1.754(7) . ?
C101 Cl12 1.762(7) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
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 -170.7(3) . . . . ?
O8 Ru1 C1 C2 3.6(3) . . . . ?
Cl2 Ru1 C1 C2 87.1(3) . . . . ?
Cl1 Ru1 C1 C2 -79.5(3) . . . . ?
Ru1 C1 C2 C3 175.1(3) . . . . ?
Ru1 C1 C2 C7 -3.8(5) . . . . ?
C7 C2 C3 C4 0.2(7) . . . . ?
C1 C2 C3 C4 -178.7(4) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C5 C6 C7 O8 178.3(4) . . . . ?
C5 C6 C7 C2 0.5(7) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C1 C2 C7 C6 178.5(4) . . . . ?
C3 C2 C7 O8 -178.5(4) . . . . ?
C1 C2 C7 O8 0.4(6) . . . . ?
C6 C7 O8 C9 12.3(6) . . . . ?
C2 C7 O8 C9 -169.7(4) . . . . ?
C6 C7 O8 Ru1 -175.7(4) . . . . ?
C2 C7 O8 Ru1 2.3(4) . . . . ?
C7 O8 C9 C11 71.4(5) . . . . ?
Ru1 O8 C9 C11 -98.6(4) . . . . ?
C7 O8 C9 C10 -166.0(4) . . . . ?
Ru1 O8 C9 C10 23.9(5) . . . . ?
N32 C21 C22 C28 22.1(4) . . . . ?
Ru1 C21 C22 C28 -147.9(3) . . . . ?
N32 C21 C22 C23 143.8(4) . . . . ?
Ru1 C21 C22 C23 -26.2(4) . . . . ?
N32 C21 C22 C27 -96.8(4) . . . . ?
Ru1 C21 C22 C27 93.1(4) . . . . ?
C28 C22 C23 C24 -68.3(5) . . . . ?
C21 C22 C23 C24 176.5(4) . . . . ?
C27 C22 C23 C24 56.1(5) . . . . ?
C22 C23 C24 C25 -55.0(5) . . . . ?
C23 C24 C25 C26 52.1(6) . . . . ?
C24 C25 C26 C27 -52.5(6) . . . . ?
C25 C26 C27 C22 56.9(5) . . . . ?
C28 C22 C27 C26 67.7(5) . . . . ?
C21 C22 C27 C26 -179.3(4) . . . . ?
C23 C22 C27 C26 -57.6(5) . . . . ?
C21 C22 C28 C29 -27.6(4) . . . . ?
C23 C22 C28 C29 -148.2(4) . . . . ?
C27 C22 C28 C29 89.7(4) . . . . ?
C22 C28 C29 N32 22.8(4) . . . . ?
C22 C28 C29 C30 140.0(4) . . . . ?
C22 C28 C29 C31 -97.0(5) . . . . ?
C22 C21 N32 C33 165.2(4) . . . . ?
Ru1 C21 N32 C33 -27.0(6) . . . . ?
C22 C21 N32 C29 -8.2(5) . . . . ?
Ru1 C21 N32 C29 159.6(3) . . . . ?
C30 C29 N32 C21 -126.5(4) . . . . ?
C28 C29 N32 C21 -9.2(5) . . . . ?
C31 C29 N32 C21 112.5(5) . . . . ?
C30 C29 N32 C33 59.8(5) . . . . ?
C28 C29 N32 C33 177.1(4) . . . . ?
C31 C29 N32 C33 -61.2(6) . . . . ?
C21 N32 C33 C38 98.9(5) . . . . ?
C29 N32 C33 C38 -88.1(5) . . . . ?
C21 N32 C33 C34 -79.5(5) . . . . ?
C29 N32 C33 C34 93.6(5) . . . . ?
C38 C33 C34 C35 2.9(6) . . . . ?
N32 C33 C34 C35 -178.8(4) . . . . ?
C38 C33 C34 C41 -171.6(4) . . . . ?
N32 C33 C34 C41 6.8(6) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C41 C34 C35 C36 173.8(5) . . . . ?
C34 C35 C36 C37 -0.6(8) . . . . ?
C35 C36 C37 C38 0.4(8) . . . . ?
C36 C37 C38 C33 1.3(7) . . . . ?
C36 C37 C38 C44 -174.7(5) . . . . ?
C34 C33 C38 C37 -3.0(6) . . . . ?
N32 C33 C38 C37 178.7(4) . . . . ?
C34 C33 C38 C44 172.6(4) . . . . ?
N32 C33 C38 C44 -5.6(7) . . . . ?
C35 C34 C41 C43 57.0(6) . . . . ?
C33 C34 C41 C43 -128.6(5) . . . . ?
C35 C34 C41 C42 -65.9(5) . . . . ?
C33 C34 C41 C42 108.5(5) . . . . ?
C37 C38 C44 C45 -61.2(6) . . . . ?
C33 C38 C44 C45 123.1(5) . . . . ?
C37 C38 C44 C46 61.2(6) . . . . ?
C33 C38 C44 C46 -114.5(5) . . . . ?
