#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:57:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178413 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/34/4023428.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_4023428
loop_
_publ_author_name
'Diane Rix'
'Fréderic Caijo'
'Isabelle Lauret'
'Fabien Boeda'
'Hervé Clavier'
'Steven P. Nolan'
'Marc Mauduit'
_publ_section_title
;
 Aminocarbonyl Group Containing Hoveyda-Grubbs-Type Complexes:
 Synthesis and Activity in Olefin Metathesis Transformations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4225
_journal_page_last               4228
_journal_paper_doi               10.1021/jo800203d
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C42 H47 Cl2 F3 N3 O2 Ru'
_chemical_formula_weight         854.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.551(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.7951(10)
_cell_length_b                   14.0364(5)
_cell_length_c                   22.2949(9)
_cell_measurement_reflns_used    8347
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.66
_cell_measurement_theta_min      2.87
_cell_volume                     8046.9(5)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            83237
_diffrn_reflns_theta_full        39.95
_diffrn_reflns_theta_max         39.95
_diffrn_reflns_theta_min         2.78
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           90
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.813679
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2.1 2003 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         21354
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0363P)²+8.8254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                18806
_reflns_number_total             21354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800203d-File001.cif
_cod_data_source_block           hc350_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4023428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.219872(3) 0.995221(4) 0.357090(3) 0.01304(2) Uani 1 1 d . . .
Cl1 Cl 0.180390(10) 0.949519(15) 0.263828(12) 0.01902(4) Uani 1 1 d . . .
C1 C 0.24919(4) 1.10639(6) 0.31634(4) 0.01494(14) Uani 1 1 d . . .
N1 N 0.21907(4) 1.18443(5) 0.30548(4) 0.01789(14) Uani 1 1 d . . .
O1 O 0.18087(3) 0.87135(5) 0.39794(4) 0.01779(12) Uani 1 1 d . . .
F1 F 0.45072(5) 0.49968(9) 0.46473(9) 0.0659(4) Uani 1 1 d . . .
Cl2 Cl 0.229725(11) 1.053104(15) 0.456422(11) 0.02054(4) Uani 1 1 d . . .
C2 C 0.24305(6) 1.25719(8) 0.26953(7) 0.0317(3) Uani 1 1 d . . .
H2A H 0.2500 1.3163 0.2930 0.038 Uiso 1 1 calc R . .
H2B H 0.2207 1.2724 0.2326 0.038 Uiso 1 1 calc R . .
N2 N 0.29279(4) 1.11943(6) 0.28788(4) 0.01949(15) Uani 1 1 d . . .
O2 O 0.40304(4) 0.65119(8) 0.40290(6) 0.0383(3) Uani 1 1 d . . .
F2 F 0.41609(7) 0.45426(9) 0.37979(7) 0.0768(5) Uani 1 1 d . . .
C3 C 0.29335(5) 1.20981(7) 0.25443(6) 0.0268(2) Uani 1 1 d . . .
H3A H 0.2936 1.1984 0.2106 0.032 Uiso 1 1 calc R . .
H3B H 0.3239 1.2490 0.2682 0.032 Uiso 1 1 calc R . .
N3 N 0.32919(4) 0.58763(6) 0.43817(5) 0.02303(17) Uani 1 1 d . . .
H3N H 0.3189(8) 0.5363(16) 0.4583(11) 0.042(6) Uiso 1 1 d . . .
F3 F 0.37869(4) 0.42526(7) 0.46039(6) 0.0491(3) Uani 1 1 d . . .
C4 C 0.17319(4) 1.20277(6) 0.33601(5) 0.01984(17) Uani 1 1 d . . .
C5 C 0.17889(6) 1.24486(7) 0.39313(5) 0.0281(2) Uani 1 1 d . . .
C6 C 0.13503(8) 1.25384(10) 0.42516(7) 0.0436(4) Uani 1 1 d U . .
H6 H 0.1385 1.2799 0.4646 0.052 Uiso 1 1 calc R . .
C7 C 0.08622(7) 1.22559(12) 0.40086(9) 0.0483(5) Uani 1 1 d U . .
C8 C 0.08112(6) 1.19310(11) 0.34254(9) 0.0404(4) Uani 1 1 d U . .
H8 H 0.0474 1.1776 0.3249 0.049 Uiso 1 1 calc R . .
C9 C 0.12419(5) 1.18190(8) 0.30795(7) 0.0266(2) Uani 1 1 d . . .
C10 C 0.23057(8) 1.28128(8) 0.41907(7) 0.0386(4) Uani 1 1 d . . .
H10A H 0.2403 1.3376 0.3965 0.058 Uiso 1 1 calc R . .
H10B H 0.2570 1.2316 0.4163 0.058 Uiso 1 1 calc R . .
H10C H 0.2282 1.2985 0.4614 0.058 Uiso 1 1 calc R . .
C11 C 0.04034(10) 1.23251(19) 0.43897(12) 0.0766(9) Uani 1 1 d U . .
H11A H 0.0094 1.2057 0.4168 0.115 Uiso 1 1 calc R . .
H11B H 0.0340 1.2995 0.4484 0.115 Uiso 1 1 calc R . .
H11C H 0.0479 1.1968 0.4764 0.115 Uiso 1 1 calc R . .
C12 C 0.11669(6) 1.15453(10) 0.24302(8) 0.0365(3) Uani 1 1 d . . .
H12A H 0.1098 1.2118 0.2185 0.055 Uiso 1 1 calc R . .
H12B H 0.0872 1.1107 0.2370 0.055 Uiso 1 1 calc R . .
H12C H 0.1482 1.1232 0.2310 0.055 Uiso 1 1 calc R . .
C13 C 0.33768(4) 1.05994(7) 0.29367(5) 0.01910(17) Uani 1 1 d . . .
C14 C 0.37127(4) 1.06717(8) 0.34575(6) 0.02274(19) Uani 1 1 d . . .
C15 C 0.41306(5) 1.00420(9) 0.35253(7) 0.0272(2) Uani 1 1 d . . .
H15 H 0.4361 1.0074 0.3879 0.033 Uiso 1 1 calc R . .
C16 C 0.42202(5) 0.93658(10) 0.30873(7) 0.0290(2) Uani 1 1 d . . .
C17 C 0.38911(5) 0.93396(8) 0.25659(6) 0.0249(2) Uani 1 1 d . . .
H17 H 0.3956 0.8891 0.2261 0.030 Uiso 1 1 calc R . .
C18 C 0.34666(4) 0.99555(6) 0.24759(5) 0.01975(17) Uani 1 1 d . . .
C19 C 0.36164(6) 1.13783(10) 0.39451(7) 0.0301(2) Uani 1 1 d . . .
H19A H 0.3306 1.1190 0.4142 0.045 Uiso 1 1 calc R . .
H19B H 0.3564 1.2013 0.3768 0.045 Uiso 1 1 calc R . .
H19C H 0.3917 1.1391 0.4243 0.045 Uiso 1 1 calc R . .
C20 C 0.46652(7) 0.86699(16) 0.31914(10) 0.0492(5) Uani 1 1 d . . .
H20A H 0.4654 0.8209 0.2860 0.074 Uiso 1 1 calc R . .
H20B H 0.4635 0.8332 0.3572 0.074 Uiso 1 1 calc R . .
H20C H 0.4996 0.9017 0.3210 0.074 Uiso 1 1 calc R . .
C21 C 0.31092(5) 0.99100(8) 0.19130(6) 0.02374(19) Uani 1 1 d . . .
H21A H 0.3167 1.0467 0.1662 0.036 Uiso 1 1 calc R . .
H21B H 0.2748 0.9905 0.2019 0.036 Uiso 1 1 calc R . .
H21C H 0.3179 0.9328 0.1691 0.036 Uiso 1 1 calc R . .
C22 C 0.27378(4) 0.90969(6) 0.36280(4) 0.01506(14) Uani 1 1 d . . .
H22 H 0.3063 0.9248 0.3480 0.018 Uiso 1 1 calc R . .
C23 C 0.26508(4) 0.81794(6) 0.39070(4) 0.01486(14) Uani 1 1 d . . .
C24 C 0.30415(4) 0.74889(6) 0.40016(5) 0.01731(15) Uani 1 1 d . . .
H24 H 0.3381 0.7606 0.3880 0.021 Uiso 1 1 calc R . .
C25 C 0.29281(4) 0.66272(6) 0.42755(5) 0.01800(16) Uani 1 1 d . . .
C26 C 0.24295(4) 0.64581(6) 0.44560(5) 0.01923(16) Uani 1 1 d . . .
H26 H 0.2357 0.5872 0.4645 0.023 Uiso 1 1 calc R . .
C27 C 0.20393(4) 0.71318(6) 0.43634(5) 0.01856(16) Uani 1 1 d . . .
H27 H 0.1701 0.7012 0.4485 0.022 Uiso 1 1 calc R . .
C28 C 0.21533(4) 0.79862(6) 0.40899(4) 0.01544(14) Uani 1 1 d . . .
C29 C 0.37857(5) 0.58676(8) 0.42358(6) 0.0260(2) Uani 1 1 d . . .
C30 C 0.40625(7) 0.48999(11) 0.43278(8) 0.0386(4) Uani 1 1 d . . .
C31 C 0.12489(4) 0.85451(7) 0.40276(6) 0.02248(19) Uani 1 1 d . . .
H31 H 0.1195 0.8265 0.4430 0.027 Uiso 1 1 calc R . .
C32 C 0.10446(5) 0.78686(9) 0.35389(7) 0.0283(2) Uani 1 1 d . . .
H32A H 0.1122 0.8122 0.3146 0.042 Uiso 1 1 calc R . .
H32B H 0.0668 0.7799 0.3551 0.042 Uiso 1 1 calc R . .
H32C H 0.1212 0.7246 0.3602 0.042 Uiso 1 1 calc R . .
C33 C 0.09939(5) 0.95164(9) 0.39732(8) 0.0311(3) Uani 1 1 d . . .
H33A H 0.1173 0.9955 0.4262 0.047 Uiso 1 1 calc R . .
H33B H 0.0628 0.9462 0.4058 0.047 Uiso 1 1 calc R . .
H33C H 0.1016 0.9761 0.3564 0.047 Uiso 1 1 calc R . .
C8S C 0.48065(6) 0.37046(11) 0.26967(8) 0.0356(3) Uani 1 1 d . . .
H8S H 0.4674 0.4291 0.2832 0.043 Uiso 1 1 calc R . .
C9S C 0.46114(6) 0.28558(12) 0.28947(7) 0.0351(3) Uani 1 1 d . . .
H10S H 0.4346 0.2859 0.3167 0.042 Uiso 1 1 calc R . .
C10S C 0.48025(6) 0.19991(11) 0.26967(8) 0.0358(3) Uani 1 1 d . . .
H9S H 0.4665 0.1414 0.2828 0.043 Uiso 1 1 calc R . .
C1S C 0.11895(6) 0.56962(10) 0.50855(7) 0.0333(3) Uani 1 1 d . . .
H1SA H 0.1433 0.5700 0.5428 0.040 Uiso 1 1 calc R . .
C2S C 0.07874(7) 0.63478(11) 0.50420(8) 0.0401(4) Uani 1 1 d . . .
H2S H 0.0754 0.6799 0.5354 0.048 Uiso 1 1 calc R . .
C3S C 0.04346(6) 0.63402(12) 0.45430(10) 0.0437(4) Uani 1 1 d . . .
H3S H 0.0158 0.6788 0.4511 0.052 Uiso 1 1 calc R . .
C4S C 0.04837(6) 0.56775(13) 0.40854(8) 0.0385(3) Uani 1 1 d . . .
H4S H 0.0242 0.5675 0.3741 0.046 Uiso 1 1 calc R . .
C5S C 0.08869(6) 0.50218(10) 0.41360(8) 0.0320(3) Uani 1 1 d . . .
H5S H 0.0920 0.4563 0.3828 0.038 Uiso 1 1 calc R . .
C6S C 0.12384(5) 0.50380(9) 0.46325(7) 0.0297(2) Uani 1 1 d . . .
H6S H 0.1517 0.4593 0.4665 0.036 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C22 Ru1 C1 103.42(4) . . ?
C22 Ru1 O1 79.98(3) . . ?
C1 Ru1 O1 175.27(4) . . ?
C22 Ru1 Cl1 99.03(3) . . ?
C1 Ru1 Cl1 87.91(3) . . ?
O1 Ru1 Cl1 88.31(2) . . ?
C22 Ru1 Cl2 97.81(3) . . ?
C1 Ru1 Cl2 98.20(3) . . ?
O1 Ru1 Cl2 84.48(2) . . ?
Cl1 Ru1 Cl2 160.219(10) . . ?
N2 C1 N1 107.14(7) . . ?
N2 C1 Ru1 133.23(6) . . ?
N1 C1 Ru1 118.94(7) . . ?
C1 N1 C4 122.94(8) . . ?
C1 N1 C2 113.62(8) . . ?
C4 N1 C2 122.31(8) . . ?
C28 O1 C31 119.65(7) . . ?
C28 O1 Ru1 110.34(5) . . ?
C31 O1 Ru1 128.92(6) . . ?
N1 C2 C3 102.78(8) . . ?
C1 N2 C13 125.48(8) . . ?
C1 N2 C3 113.43(8) . . ?
C13 N2 C3 120.69(8) . . ?
N2 C3 C2 102.83(8) . . ?
C29 N3 C25 126.54(9) . . ?
C9 C4 C5 121.44(11) . . ?
C9 C4 N1 120.10(10) . . ?
C5 C4 N1 118.42(11) . . ?
C6 C5 C4 118.29(15) . . ?
C6 C5 C10 120.36(14) . . ?
C4 C5 C10 121.34(12) . . ?
C7 C6 C5 121.56(16) . . ?
C8 C7 C6 118.66(13) . . ?
C8 C7 C11 122.1(2) . . ?
C6 C7 C11 119.2(2) . . ?
C7 C8 C9 122.27(16) . . ?
C4 C9 C8 117.13(14) . . ?
C4 C9 C12 122.04(12) . . ?
C8 C9 C12 120.73(14) . . ?
C14 C13 C18 121.92(10) . . ?
C14 C13 N2 118.61(10) . . ?
C18 C13 N2 119.46(10) . . ?
C15 C14 C13 117.90(11) . . ?
C15 C14 C19 120.66(12) . . ?
C13 C14 C19 121.39(11) . . ?
C14 C15 C16 121.73(13) . . ?
C17 C16 C15 118.78(11) . . ?
C17 C16 C20 121.30(14) . . ?
C15 C16 C20 119.91(15) . . ?
C16 C17 C18 121.70(12) . . ?
C17 C18 C13 117.85(12) . . ?
C17 C18 C21 121.13(10) . . ?
C13 C18 C21 121.00(10) . . ?
C23 C22 Ru1 117.86(7) . . ?
C24 C23 C28 119.06(8) . . ?
C24 C23 C22 122.87(8) . . ?
C28 C23 C22 118.07(8) . . ?
C25 C24 C23 119.44(9) . . ?
C24 C25 C26 120.16(9) . . ?
C24 C25 N3 123.91(9) . . ?
C26 C25 N3 115.93(8) . . ?
C27 C26 C25 121.04(8) . . ?
C26 C27 C28 118.62(9) . . ?
O1 C28 C27 124.67(8) . . ?
O1 C28 C23 113.64(7) . . ?
C27 C28 C23 121.69(9) . . ?
O2 C29 N3 128.19(11) . . ?
O2 C29 C30 117.24(12) . . ?
N3 C29 C30 114.54(11) . . ?
F1 C30 F2 107.62(15) . . ?
F1 C30 F3 107.20(15) . . ?
F2 C30 F3 107.47(16) . . ?
F1 C30 C29 110.97(15) . . ?
F2 C30 C29 109.53(13) . . ?
F3 C30 C29 113.80(12) . . ?
O1 C31 C32 109.64(9) . . ?
O1 C31 C33 105.74(8) . . ?
C32 C31 C33 112.59(12) . . ?
C9S C8S C8S 120.27(9) . 2_655 ?
C8S C9S C10S 119.99(13) . . ?
C9S C10S C10S 119.74(8) . 2_655 ?
C2S C1S C6S 120.22(15) . . ?
C3S C2S C1S 119.67(15) . . ?
C2S C3S C4S 120.18(15) . . ?
C5S C4S C3S 119.65(16) . . ?
C6S C5S C4S 119.81(14) . . ?
C5S C6S C1S 120.47(14) . . ?
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 C22 1.8338(9) . ?
Ru1 C1 1.9852(8) . ?
Ru1 O1 2.2383(7) . ?
Ru1 Cl1 2.3315(3) . ?
Ru1 Cl2 2.3537(3) . ?
C1 N2 1.3472(12) . ?
C1 N1 1.3536(12) . ?
N1 C4 1.4345(13) . ?
N1 C2 1.4651(13) . ?
O1 C28 1.3632(12) . ?
O1 C31 1.4755(12) . ?
F1 C30 1.309(3) . ?
C2 C3 1.5192(17) . ?
N2 C13 1.4249(13) . ?
N2 C3 1.4723(12) . ?
O2 C29 1.2145(16) . ?
F2 C30 1.326(2) . ?
N3 C29 1.3395(16) . ?
N3 C25 1.4185(13) . ?
F3 C30 1.3339(19) . ?
C4 C9 1.3963(18) . ?
C4 C5 1.4011(16) . ?
C5 C6 1.391(2) . ?
C5 C10 1.500(2) . ?
C6 C7 1.388(3) . ?
C7 C8 1.374(3) . ?
C7 C11 1.514(2) . ?
C8 C9 1.4104(19) . ?
C9 C12 1.495(2) . ?
C13 C14 1.3964(17) . ?
C13 C18 1.4013(15) . ?
C14 C15 1.3930(17) . ?
C14 C19 1.5065(18) . ?
C15 C16 1.394(2) . ?
C16 C17 1.385(2) . ?
C16 C20 1.5110(19) . ?
C17 C18 1.3971(15) . ?
C18 C21 1.4983(18) . ?
C22 C23 1.4554(12) . ?
C23 C24 1.4021(13) . ?
C23 C28 1.4035(13) . ?
C24 C25 1.3962(13) . ?
C25 C26 1.3982(14) . ?
C26 C27 1.3845(14) . ?
C27 C28 1.3874(12) . ?
C29 C30 1.5407(16) . ?
C31 C32 1.5085(19) . ?
C31 C33 1.5144(16) . ?
C8S C9S 1.379(2) . ?
C8S C8S 1.380(3) 2_655 ?
C9S C10S 1.385(2) . ?
C10S C10S 1.396(3) 2_655 ?
C1S C2S 1.381(2) . ?
C1S C6S 1.382(2) . ?
C2S C3S 1.380(3) . ?
C3S C4S 1.394(3) . ?
C4S C5S 1.387(2) . ?
C5S C6S 1.374(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Ru1 C1 N2 11.60(12) . . . . ?
O1 Ru1 C1 N2 -124.1(4) . . . . ?
Cl1 Ru1 C1 N2 -87.19(11) . . . . ?
Cl2 Ru1 C1 N2 111.72(10) . . . . ?
C22 Ru1 C1 N1 -179.31(8) . . . . ?
O1 Ru1 C1 N1 45.0(4) . . . . ?
Cl1 Ru1 C1 N1 81.91(8) . . . . ?
Cl2 Ru1 C1 N1 -79.19(8) . . . . ?
N2 C1 N1 C4 -170.09(10) . . . . ?
Ru1 C1 N1 C4 18.21(14) . . . . ?
N2 C1 N1 C2 -2.03(14) . . . . ?
Ru1 C1 N1 C2 -173.73(9) . . . . ?
C22 Ru1 O1 C28 2.70(7) . . . . ?
C1 Ru1 O1 C28 139.1(4) . . . . ?
Cl1 Ru1 O1 C28 102.18(6) . . . . ?
Cl2 Ru1 O1 C28 -96.26(6) . . . . ?
C22 Ru1 O1 C31 -165.07(9) . . . . ?
C1 Ru1 O1 C31 -28.7(4) . . . . ?
Cl1 Ru1 O1 C31 -65.59(8) . . . . ?
Cl2 Ru1 O1 C31 95.97(8) . . . . ?
C1 N1 C2 C3 4.06(15) . . . . ?
C4 N1 C2 C3 172.20(11) . . . . ?
N1 C1 N2 C13 171.73(10) . . . . ?
Ru1 C1 N2 C13 -18.25(17) . . . . ?
N1 C1 N2 C3 -1.08(13) . . . . ?
Ru1 C1 N2 C3 168.94(9) . . . . ?
C1 N2 C3 C2 3.48(15) . . . . ?
C13 N2 C3 C2 -169.71(11) . . . . ?
N1 C2 C3 N2 -4.18(14) . . . . ?
C1 N1 C4 C9 -99.84(12) . . . . ?
C2 N1 C4 C9 93.12(14) . . . . ?
C1 N1 C4 C5 82.40(12) . . . . ?
C2 N1 C4 C5 -84.64(14) . . . . ?
C9 C4 C5 C6 8.61(15) . . . . ?
N1 C4 C5 C6 -173.67(9) . . . . ?
C9 C4 C5 C10 -170.22(10) . . . . ?
N1 C4 C5 C10 7.51(14) . . . . ?
C4 C5 C6 C7 -2.47(17) . . . . ?
C10 C5 C6 C7 176.36(11) . . . . ?
C5 C6 C7 C8 -3.70(19) . . . . ?
C5 C6 C7 C11 176.97(13) . . . . ?
C6 C7 C8 C9 4.05(19) . . . . ?
C11 C7 C8 C9 -176.64(13) . . . . ?
C5 C4 C9 C8 -8.21(15) . . . . ?
N1 C4 C9 C8 174.10(9) . . . . ?
C5 C4 C9 C12 168.14(10) . . . . ?
N1 C4 C9 C12 -9.54(15) . . . . ?
C7 C8 C9 C4 1.78(17) . . . . ?
C7 C8 C9 C12 -174.63(12) . . . . ?
C1 N2 C13 C14 -75.95(13) . . . . ?
C3 N2 C13 C14 96.37(13) . . . . ?
C1 N2 C13 C18 103.47(12) . . . . ?
C3 N2 C13 C18 -84.21(13) . . . . ?
C18 C13 C14 C15 -3.57(14) . . . . ?
N2 C13 C14 C15 175.83(9) . . . . ?
C18 C13 C14 C19 178.98(10) . . . . ?
N2 C13 C14 C19 -1.62(14) . . . . ?
C13 C14 C15 C16 0.90(16) . . . . ?
C19 C14 C15 C16 178.37(11) . . . . ?
C14 C15 C16 C17 1.64(17) . . . . ?
C14 C15 C16 C20 -177.43(13) . . . . ?
C15 C16 C17 C18 -1.61(17) . . . . ?
C20 C16 C17 C18 177.44(13) . . . . ?
C16 C17 C18 C13 -0.93(15) . . . . ?
C16 C17 C18 C21 -179.13(10) . . . . ?
C14 C13 C18 C17 3.59(14) . . . . ?
N2 C13 C18 C17 -175.80(9) . . . . ?
C14 C13 C18 C21 -178.20(9) . . . . ?
N2 C13 C18 C21 2.40(13) . . . . ?
C1 Ru1 C22 C23 -179.54(7) . . . . ?
O1 Ru1 C22 C23 -2.90(7) . . . . ?
Cl1 Ru1 C22 C23 -89.55(8) . . . . ?
Cl2 Ru1 C22 C23 80.04(8) . . . . ?
Ru1 C22 C23 C24 -176.80(8) . . . . ?
Ru1 C22 C23 C28 2.95(12) . . . . ?
C28 C23 C24 C25 -0.09(15) . . . . ?
C22 C23 C24 C25 179.65(10) . . . . ?
C23 C24 C25 C26 -0.31(16) . . . . ?
C23 C24 C25 N3 178.81(10) . . . . ?
C29 N3 C25 C24 -0.73(19) . . . . ?
C29 N3 C25 C26 178.43(12) . . . . ?
C24 C25 C26 C27 0.57(17) . . . . ?
N3 C25 C26 C27 -178.62(10) . . . . ?
C25 C26 C27 C28 -0.41(17) . . . . ?
C31 O1 C28 C27 -13.62(15) . . . . ?
Ru1 O1 C28 C27 177.31(9) . . . . ?
C31 O1 C28 C23 167.24(9) . . . . ?
Ru1 O1 C28 C23 -1.83(10) . . . . ?
C26 C27 C28 O1 -179.08(10) . . . . ?
C26 C27 C28 C23 0.00(16) . . . . ?
C24 C23 C28 O1 179.42(9) . . . . ?
C22 C23 C28 O1 -0.33(13) . . . . ?
C24 C23 C28 C27 0.25(15) . . . . ?
C22 C23 C28 C27 -179.51(10) . . . . ?
C25 N3 C29 O2 6.0(2) . . . . ?
C25 N3 C29 C30 -171.84(13) . . . . ?
O2 C29 C30 F1 53.5(2) . . . . ?
N3 C29 C30 F1 -128.40(15) . . . . ?
O2 C29 C30 F2 -65.2(2) . . . . ?
N3 C29 C30 F2 112.91(17) . . . . ?
O2 C29 C30 F3 174.49(16) . . . . ?
N3 C29 C30 F3 -7.4(2) . . . . ?
C28 O1 C31 C32 -66.85(13) . . . . ?
Ru1 O1 C31 C32 99.93(10) . . . . ?
C28 O1 C31 C33 171.52(10) . . . . ?
Ru1 O1 C31 C33 -21.69(14) . . . . ?
C8S C8S C9S C10S -0.3(3) 2_655 . . . ?
C8S C9S C10S C10S 0.9(3) . . . 2_655 ?
C6S C1S C2S C3S -0.1(2) . . . . ?
C1S C2S C3S C4S 0.1(2) . . . . ?
C2S C3S C4S C5S 0.4(2) . . . . ?
C3S C4S C5S C6S -0.8(2) . . . . ?
C4S C5S C6S C1S 0.7(2) . . . . ?
C2S C1S C6S C5S -0.3(2) . . . . ?
