#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106008.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_7106008
loop_
_publ_author_name
'Michaela Zirngast'
'Eva Pump'
'Anita Leitgeb'
'Jorg H. Albering'
'Christian Slugovc'
_publ_section_title
;
 Pyridine as trigger for chloride isomerisation in chelated ruthenium
 benzyliden complexes: implications for olefin metathesis;
;
_journal_name_full               Chem.Commun.
_journal_page_first              2261
_journal_paper_doi               10.1039/c0cc04897f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C38 H45 Cl N3 O3 Ru, C H Cl3, Cl'
_chemical_formula_sum            'C39 H46 Cl5 N3 O3 Ru'
_chemical_formula_weight         883.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.094(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.095(5)
_cell_length_b                   31.435(18)
_cell_length_c                   16.548(10)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      26.6572
_cell_measurement_theta_min      2.4537
_cell_volume                     4132(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83686
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.080
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0246P)²+12.2344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                6942
_reflns_number_total             8047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04897F.TXT
_cod_data_source_block           ja2010_130_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106008
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7113(4) 0.04954(9) 0.74485(17) 0.0134(6) Uani 1 1 d . A 5
C2 C 0.9621(4) 0.01778(11) 0.7225(2) 0.0226(7) Uani 1 1 d . A 5
H2A H 0.9743 -0.0007 0.6755 0.027 Uiso 1 1 calc R A 5
H2B H 1.0530 0.0112 0.7699 0.027 Uiso 1 1 calc R A 5
C3 C 0.9638(4) 0.06452(11) 0.6993(2) 0.0272(8) Uani 1 1 d . A 5
H3A H 1.0627 0.0793 0.7318 0.033 Uiso 1 1 calc R A 5
H3B H 0.9643 0.0681 0.6399 0.033 Uiso 1 1 calc R A 5
C4 C 0.7469(4) -0.02799(11) 0.7713(2) 0.0267(3) Uani 1 1 d . A 5
C5 C 0.7552(4) -0.03562(11) 0.8558(2) 0.0267(3) Uani 1 1 d . A 5
C6 C 0.7124(4) -0.07593(11) 0.8802(2) 0.0267(3) Uani 1 1 d . A 5
H6 H 0.7134 -0.0813 0.9368 0.032 Uiso 1 1 calc R A 5
C7 C 0.6681(4) -0.10856(11) 0.8229(2) 0.0267(3) Uani 1 1 d . A 5
C8 C 0.6651(4) -0.10036(11) 0.7407(2) 0.0267(3) Uani 1 1 d . A 5
H8 H 0.6371 -0.1228 0.7019 0.032 Uiso 1 1 calc R A 5
C9 C 0.7021(4) -0.06010(11) 0.7126(2) 0.0267(3) Uani 1 1 d . . .
C10 C 0.8111(5) -0.00220(12) 0.9202(2) 0.0284(8) Uani 1 1 d . A 5
H10A H 0.8954 0.0161 0.9026 0.043 Uiso 1 1 calc R A 5
H10B H 0.8603 -0.0159 0.9724 0.043 Uiso 1 1 calc R A 5
H10C H 0.7140 0.0150 0.9275 0.043 Uiso 1 1 calc R A 5
C11 C 0.6227(4) -0.15229(11) 0.8492(2) 0.0267(3) Uani 1 1 d . A 5
H11A H 0.5024 -0.1574 0.8293 0.040 Uiso 1 1 calc R A 5
H11B H 0.6483 -0.1542 0.9094 0.040 Uiso 1 1 calc R A 5
H11C H 0.6882 -0.1737 0.8260 0.040 Uiso 1 1 calc R A 5
C12 C 0.6875(5) -0.05215(14) 0.6218(2) 0.0367(9) Uani 1 1 d . A .
H12A H 0.7861 -0.0640 0.6035 0.055 Uiso 1 1 calc R . .
H12B H 0.6819 -0.0215 0.6113 0.055 Uiso 1 1 calc R . .
H12C H 0.5852 -0.0658 0.5916 0.055 Uiso 1 1 calc R . .
C13 C 0.7574(4) 0.12383(10) 0.70270(19) 0.0172(6) Uani 1 1 d . A 5
C14 C 0.8232(4) 0.15523(11) 0.7601(2) 0.0218(7) Uani 1 1 d . A 5
C15 C 0.7756(5) 0.19723(11) 0.7416(2) 0.0270(8) Uani 1 1 d . A 5
H15 H 0.8175 0.2190 0.7801 0.032 Uiso 1 1 calc R A 5
C16 C 0.6682(5) 0.20819(11) 0.6683(2) 0.0268(8) Uani 1 1 d . A 5
C17 C 0.6117(4) 0.17662(10) 0.6118(2) 0.0229(7) Uani 1 1 d . A 5
H17 H 0.5408 0.1841 0.5611 0.027 Uiso 1 1 calc R A 5
C18 C 0.6558(4) 0.13413(10) 0.62681(19) 0.0183(6) Uani 1 1 d . A 5
C19 C 0.9450(5) 0.14483(12) 0.8390(2) 0.0293(8) Uani 1 1 d . A 5
H19A H 0.9270 0.1154 0.8552 0.044 Uiso 1 1 calc R A 5
H19B H 0.9261 0.1642 0.8827 0.044 Uiso 1 1 calc R A 5
H19C H 1.0607 0.1480 0.8304 0.044 Uiso 1 1 calc R A 5
C20 C 0.6152(6) 0.25395(12) 0.6510(3) 0.0421(10) Uani 1 1 d . A 5
H20A H 0.6826 0.2725 0.6923 0.063 Uiso 1 1 calc R A 5
H20B H 0.4958 0.2571 0.6535 0.063 Uiso 1 1 calc R A 5
H20C H 0.6328 0.2620 0.5961 0.063 Uiso 1 1 calc R A 5
C21 C 0.5970(5) 0.10134(11) 0.5609(2) 0.0248(7) Uani 1 1 d . A 5
H21A H 0.4785 0.1065 0.5364 0.037 Uiso 1 1 calc R A 5
H21B H 0.6089 0.0728 0.5853 0.037 Uiso 1 1 calc R A 5
H21C H 0.6653 0.1034 0.5182 0.037 Uiso 1 1 calc R A 5
C22 C 0.4105(4) 0.10136(9) 0.74033(18) 0.0146(6) Uani 1 1 d . A 5
H22 H 0.3682 0.0992 0.6828 0.018 Uiso 1 1 calc R A 5
C23 C 0.3990(4) 0.14299(9) 0.77839(19) 0.0152(6) Uani 1 1 d . A 5
C24 C 0.4781(4) 0.15456(10) 0.85937(19) 0.0174(6) Uani 1 1 d . A 5
C25 C 0.4526(4) 0.19528(11) 0.8883(2) 0.0245(7) Uani 1 1 d . A 5
H25 H 0.5056 0.2030 0.9426 0.029 Uiso 1 1 calc R A 5
C26 C 0.3520(5) 0.22447(11) 0.8396(2) 0.0281(8) Uani 1 1 d . A 5
H26 H 0.3354 0.2520 0.8605 0.034 Uiso 1 1 calc R A 5
C27 C 0.2745(4) 0.21356(10) 0.7594(2) 0.0227(7) Uani 1 1 d . A 5
C28 C 0.2977(4) 0.17298(10) 0.72888(19) 0.0177(6) Uani 1 1 d . A 5
H28 H 0.2448 0.1657 0.6743 0.021 Uiso 1 1 calc R A 5
C29 C 0.5953(4) 0.12540(10) 0.91002(18) 0.0162(6) Uani 1 1 d . A 5
C30 C 0.8033(4) 0.11534(10) 1.03407(19) 0.0202(7) Uani 1 1 d . A 5
H30 H 0.8729 0.1006 0.9987 0.024 Uiso 1 1 calc R A 5
C31 C 0.7213(5) 0.08266(12) 1.0804(2) 0.0291(8) Uani 1 1 d . A 5
H31A H 0.6593 0.0971 1.1178 0.044 Uiso 1 1 calc R A 5
H31B H 0.8081 0.0644 1.1123 0.044 Uiso 1 1 calc R A 5
H31C H 0.6433 0.0653 1.0412 0.044 Uiso 1 1 calc R A 5
C32 C 0.9108(5) 0.14701(12) 1.0892(2) 0.0343(9) Uani 1 1 d . A 5
H32A H 0.9616 0.1669 1.0555 0.051 Uiso 1 1 calc R A 5
H32B H 1.0000 0.1319 1.1268 0.051 Uiso 1 1 calc R A 5
H32C H 0.8409 0.1628 1.1212 0.051 Uiso 1 1 calc R A 5
C33 C 0.1002(5) 0.23406(12) 0.6324(2) 0.0324(9) Uani 1 1 d . A 5
H33A H 0.1861 0.2273 0.6000 0.049 Uiso 1 1 calc R A 5
H33B H 0.0336 0.2585 0.6078 0.049 Uiso 1 1 calc R A 5
H33C H 0.0262 0.2094 0.6329 0.049 Uiso 1 1 calc R A 5
C34 C 0.3409(4) -0.02832(10) 0.7311(2) 0.0174(6) Uani 1 1 d . A 5
H34 H 0.3842 -0.0356 0.7869 0.021 Uiso 1 1 calc R A 5
C35 C 0.2523(4) -0.05886(10) 0.6799(2) 0.0217(7) Uani 1 1 d . A 5
H35 H 0.2358 -0.0864 0.7006 0.026 Uiso 1 1 calc R A 5
C36 C 0.1878(4) -0.04890(11) 0.5979(2) 0.0229(7) Uani 1 1 d . A 5
H36 H 0.1262 -0.0692 0.5616 0.028 Uiso 1 1 calc R A 5
C37 C 0.2165(4) -0.00838(11) 0.5713(2) 0.0218(7) Uani 1 1 d . A 5
H37 H 0.1745 -0.0005 0.5158 0.026 Uiso 1 1 calc R A 5
C38 C 0.3065(4) 0.02076(10) 0.62560(19) 0.0180(6) Uani 1 1 d . A 5
H38 H 0.3256 0.0484 0.6060 0.022 Uiso 1 1 calc R A 5
C45 C 0.8879(7) 0.18604(14) 0.4024(3) 0.0566(14) Uani 1 1 d . . .
H45 H 0.9430 0.1663 0.4470 0.068 Uiso 1 1 calc R B 1
Cl1 Cl 0.31597(10) 0.03635(3) 0.88518(5) 0.02248(17) Uani 1 1 d . A 5
Cl2 Cl 0.11534(10) 0.11803(3) 0.53328(5) 0.02412(18) Uani 1 1 d . C 5
Cl5 Cl 0.6751(2) 0.17363(5) 0.38047(10) 0.0799(5) Uani 1 1 d . D .
Cl3A Cl 0.9585(7) 0.17041(15) 0.3064(2) 0.0748(12) Uani 0.544(10) 1 d P D 1
Cl4A Cl 0.9712(11) 0.23654(9) 0.4263(2) 0.083(3) Uani 0.544(10) 1 d P D 1
Cl3B Cl 0.9905(6) 0.1892(3) 0.3253(3) 0.0683(17) Uani 0.456(10) 1 d P D 2
Cl4B Cl 0.8547(8) 0.23947(8) 0.4467(2) 0.0489(14) Uani 0.456(10) 1 d P D 2
N1 N 0.7941(4) 0.01259(9) 0.74423(19) 0.0267(3) Uani 1 1 d . A 5
N2 N 0.8049(3) 0.08035(8) 0.72014(16) 0.0172(5) Uani 1 1 d . A 5
N3 N 0.3682(3) 0.01130(8) 0.70536(15) 0.0131(5) Uani 1 1 d . A 5
O1 O 0.6306(3) 0.08931(6) 0.88942(12) 0.0149(4) Uani 1 1 d . A 5
O2 O 0.6731(3) 0.14153(7) 0.98181(13) 0.0198(5) Uani 1 1 d . A 5
O3 O 0.1804(3) 0.24429(7) 0.71528(15) 0.0312(6) Uani 1 1 d . A 5
Ru1 Ru 0.49888(3) 0.053131(7) 0.793409(14) 0.01125(7) Uani 1 1 d . A 5
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
N2 C1 N1 108.1(3) . . ?
N2 C1 Ru1 130.5(2) . . ?
N1 C1 Ru1 120.8(2) . . ?
N1 C2 C3 102.8(3) . . ?
N1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N2 C3 C2 102.4(3) . . ?
N2 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C9 C4 C5 121.6(3) . . ?
C9 C4 N1 118.4(3) . . ?
C5 C4 N1 120.0(3) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C10 119.3(3) . . ?
C4 C5 C10 122.4(3) . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C11 119.7(3) . . ?
C6 C7 C11 121.2(3) . . ?
C7 C8 C9 122.1(3) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C4 C9 C8 117.7(3) . . ?
C4 C9 C12 122.2(3) . . ?
C8 C9 C12 120.1(3) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.7(3) . . ?
C18 C13 N2 119.3(3) . . ?
C14 C13 N2 118.9(3) . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C19 120.1(3) . . ?
C13 C14 C19 122.1(3) . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 C20 120.7(3) . . ?
C15 C16 C20 120.5(3) . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C21 119.4(3) . . ?
C13 C18 C21 122.6(3) . . ?
C23 C22 Ru1 125.9(2) . . ?
C23 C22 H22 117.0 . . ?
Ru1 C22 H22 117.0 . . ?
C28 C23 C24 119.1(3) . . ?
C28 C23 C22 115.3(3) . . ?
C24 C23 C22 125.6(3) . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 C29 120.0(3) . . ?
C23 C24 C29 120.4(3) . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
O3 C27 C26 116.1(3) . . ?
O3 C27 C28 123.8(3) . . ?
C26 C27 C28 120.0(3) . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
O1 C29 O2 120.1(3) . . ?
O1 C29 C24 125.3(3) . . ?
O2 C29 C24 114.5(3) . . ?
O2 C30 C32 104.5(3) . . ?
O2 C30 C31 110.0(3) . . ?
C32 C30 C31 113.6(3) . . ?
O2 C30 H30 109.5 . . ?
C32 C30 H30 109.5 . . ?
C31 C30 H30 109.5 . . ?
N3 C34 C35 122.9(3) . . ?
N3 C34 H34 118.5 . . ?
C35 C34 H34 118.5 . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 117.6(3) . . ?
C37 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
N3 C38 C37 122.4(3) . . ?
N3 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
Cl5 C45 Cl4A 125.3(4) . . ?
Cl5 C45 Cl3A 102.6(3) . . ?
Cl4A C45 Cl3A 105.4(3) . . ?
Cl5 C45 H45 107.4 . . ?
Cl4A C45 H45 107.4 . . ?
Cl3A C45 H45 107.4 . . ?
C1 N1 C4 127.4(3) . . ?
C1 N1 C2 112.9(3) . . ?
C4 N1 C2 119.2(3) . . ?
C1 N2 C13 127.2(3) . . ?
C1 N2 C3 113.3(3) . . ?
C13 N2 C3 119.0(2) . . ?
C34 N3 C38 117.4(3) . . ?
C34 N3 Ru1 116.9(2) . . ?
C38 N3 Ru1 125.7(2) . . ?
C29 O1 Ru1 127.1(2) . . ?
C29 O2 C30 118.1(2) . . ?
C27 O3 C33 117.4(3) . . ?
C22 Ru1 C1 97.97(13) . . ?
C22 Ru1 O1 90.53(12) . . ?
C1 Ru1 O1 89.08(10) . . ?
C22 Ru1 N3 95.05(12) . . ?
C1 Ru1 N3 92.44(11) . . ?
O1 Ru1 N3 173.96(9) . . ?
C22 Ru1 Cl1 104.89(10) . . ?
C1 Ru1 Cl1 156.56(8) . . ?
O1 Ru1 Cl1 85.63(7) . . ?
N3 Ru1 Cl1 90.68(8) . . ?
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
C1 N2 1.341(4) . ?
C1 N1 1.342(4) . ?
C1 Ru1 2.037(3) . ?
C2 N1 1.481(4) . ?
C2 C3 1.519(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.481(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.400(5) . ?
C4 C5 1.407(5) . ?
C4 N1 1.428(4) . ?
C5 C6 1.394(5) . ?
C5 C10 1.502(5) . ?
C6 C7 1.396(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(5) . ?
C7 C11 1.509(5) . ?
C8 C9 1.400(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.505(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.400(4) . ?
C13 C14 1.402(5) . ?
C13 N2 1.434(4) . ?
C14 C15 1.392(5) . ?
C14 C19 1.514(5) . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 C20 1.513(5) . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C21 1.510(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.463(4) . ?
C22 Ru1 1.828(3) . ?
C22 H22 0.9500 . ?
C23 C28 1.405(4) . ?
C23 C24 1.417(4) . ?
C24 C25 1.396(5) . ?
C24 C29 1.462(4) . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(5) . ?
C26 H26 0.9500 . ?
C27 O3 1.354(4) . ?
C27 C28 1.398(5) . ?
C28 H28 0.9500 . ?
C29 O1 1.234(4) . ?
C29 O2 1.333(4) . ?
C30 O2 1.479(4) . ?
C30 C32 1.509(5) . ?
C30 C31 1.510(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O3 1.436(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N3 1.348(4) . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(4) . ?
C37 H37 0.9500 . ?
C38 N3 1.351(4) . ?
C38 H38 0.9500 . ?
C45 Cl5 1.735(6) . ?
C45 Cl4A 1.740(5) . ?
C45 Cl3A 1.856(7) . ?
C45 H45 1.0000 . ?
Cl1 Ru1 2.3753(12) . ?
N3 Ru1 2.092(3) . ?
O1 Ru1 2.074(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
N1 C2 C3 N2 6.1(3) . . . . ?
C9 C4 C5 C6 -1.9(5) . . . . ?
N1 C4 C5 C6 -178.4(3) . . . . ?
C9 C4 C5 C10 177.0(3) . . . . ?
N1 C4 C5 C10 0.6(5) . . . . ?
C4 C5 C6 C7 2.2(5) . . . . ?
C10 C5 C6 C7 -176.7(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C5 C6 C7 C11 179.6(3) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C11 C7 C8 C9 178.4(3) . . . . ?
C5 C4 C9 C8 0.1(5) . . . . ?
N1 C4 C9 C8 176.6(3) . . . . ?
C5 C4 C9 C12 178.1(3) . . . . ?
N1 C4 C9 C12 -5.4(5) . . . . ?
C7 C8 C9 C4 1.5(5) . . . . ?
C7 C8 C9 C12 -176.5(3) . . . . ?
C18 C13 C14 C15 4.0(5) . . . . ?
N2 C13 C14 C15 179.8(3) . . . . ?
C18 C13 C14 C19 -174.7(3) . . . . ?
N2 C13 C14 C19 1.1(5) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C19 C14 C15 C16 177.8(3) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C14 C15 C16 C20 178.4(3) . . . . ?
C15 C16 C17 C18 1.6(5) . . . . ?
C20 C16 C17 C18 -178.7(3) . . . . ?
C16 C17 C18 C13 1.4(5) . . . . ?
C16 C17 C18 C21 -177.1(3) . . . . ?
C14 C13 C18 C17 -4.3(5) . . . . ?
N2 C13 C18 C17 179.9(3) . . . . ?
C14 C13 C18 C21 174.1(3) . . . . ?
N2 C13 C18 C21 -1.6(5) . . . . ?
Ru1 C22 C23 C28 -168.2(2) . . . . ?
Ru1 C22 C23 C24 10.8(4) . . . . ?
C28 C23 C24 C25 0.5(5) . . . . ?
C22 C23 C24 C25 -178.5(3) . . . . ?
C28 C23 C24 C29 -174.9(3) . . . . ?
C22 C23 C24 C29 6.2(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C29 C24 C25 C26 175.4(3) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C25 C26 C27 O3 -178.8(3) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
O3 C27 C28 C23 179.3(3) . . . . ?
C26 C27 C28 C23 -0.1(5) . . . . ?
C24 C23 C28 C27 -0.5(5) . . . . ?
C22 C23 C28 C27 178.6(3) . . . . ?
C25 C24 C29 O1 -177.8(3) . . . . ?
C23 C24 C29 O1 -2.5(5) . . . . ?
C25 C24 C29 O2 -1.3(4) . . . . ?
C23 C24 C29 O2 174.0(3) . . . . ?
N3 C34 C35 C36 0.1(5) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C36 C37 C38 N3 -0.5(5) . . . . ?
N2 C1 N1 C4 175.3(3) . . . . ?
Ru1 C1 N1 C4 3.3(5) . . . . ?
N2 C1 N1 C2 3.7(4) . . . . ?
Ru1 C1 N1 C2 -168.3(2) . . . . ?
C9 C4 N1 C1 113.4(4) . . . . ?
C5 C4 N1 C1 -70.0(5) . . . . ?
C9 C4 N1 C2 -75.4(4) . . . . ?
C5 C4 N1 C2 101.1(4) . . . . ?
C3 C2 N1 C1 -6.4(4) . . . . ?
C3 C2 N1 C4 -178.8(3) . . . . ?
N1 C1 N2 C13 172.4(3) . . . . ?
Ru1 C1 N2 C13 -16.7(5) . . . . ?
N1 C1 N2 C3 0.9(4) . . . . ?
Ru1 C1 N2 C3 171.8(2) . . . . ?
C18 C13 N2 C1 -79.7(4) . . . . ?
C14 C13 N2 C1 104.4(4) . . . . ?
C18 C13 N2 C3 91.4(4) . . . . ?
C14 C13 N2 C3 -84.5(4) . . . . ?
C2 C3 N2 C1 -4.7(4) . . . . ?
C2 C3 N2 C13 -177.0(3) . . . . ?
C35 C34 N3 C38 -0.6(4) . . . . ?
C35 C34 N3 Ru1 178.3(2) . . . . ?
C37 C38 N3 C34 0.8(4) . . . . ?
C37 C38 N3 Ru1 -178.0(2) . . . . ?
O2 C29 O1 Ru1 167.5(2) . . . . ?
C24 C29 O1 Ru1 -16.2(4) . . . . ?
O1 C29 O2 C30 1.2(4) . . . . ?
C24 C29 O2 C30 -175.5(3) . . . . ?
C32 C30 O2 C29 157.8(3) . . . . ?
C31 C30 O2 C29 -79.9(3) . . . . ?
C26 C27 O3 C33 179.6(3) . . . . ?
C28 C27 O3 C33 0.2(5) . . . . ?
C23 C22 Ru1 C1 -109.4(3) . . . . ?
C23 C22 Ru1 O1 -20.3(3) . . . . ?
C23 C22 Ru1 N3 157.4(3) . . . . ?
C23 C22 Ru1 Cl1 65.4(3) . . . . ?
N2 C1 Ru1 C22 31.2(3) . . . . ?
N1 C1 Ru1 C22 -158.8(3) . . . . ?
N2 C1 Ru1 O1 -59.2(3) . . . . ?
N1 C1 Ru1 O1 110.8(2) . . . . ?
N2 C1 Ru1 N3 126.7(3) . . . . ?
N1 C1 Ru1 N3 -63.4(3) . . . . ?
N2 C1 Ru1 Cl1 -136.0(2) . . . . ?
N1 C1 Ru1 Cl1 34.0(4) . . . . ?
C29 O1 Ru1 C22 24.5(3) . . . . ?
C29 O1 Ru1 C1 122.4(3) . . . . ?
C29 O1 Ru1 N3 -132.9(8) . . . . ?
C29 O1 Ru1 Cl1 -80.4(2) . . . . ?
C34 N3 Ru1 C22 -155.0(2) . . . . ?
C38 N3 Ru1 C22 23.7(3) . . . . ?
C34 N3 Ru1 C1 106.7(2) . . . . ?
C38 N3 Ru1 C1 -74.5(3) . . . . ?
C34 N3 Ru1 O1 2.3(10) . . . . ?
C38 N3 Ru1 O1 -179(11) . . . . ?
C34 N3 Ru1 Cl1 -50.0(2) . . . . ?
C38 N3 Ru1 Cl1 128.7(2) . . . . ?
