#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/48/4064858.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_4064858
loop_
_publ_author_name
'Fogler, Eran'
'Balaraman, Ekambaram'
'Ben-David, Yehoshua'
'Leitus, Gregory'
'Shimon, Linda, J. W.'
'Milstein, David'
_publ_section_title
;
 New CNN-Type Ruthenium Pincer NHC Complexes. Mild, Efficient Catalytic
 Hydrogenation of Esters
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3826
_journal_paper_doi               10.1021/om200367j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         '2(C24 H22 Cl2 N4 O Ru), 3(C4 H8 O)'
_chemical_formula_sum            'C60 H60 Cl4 N8 O5 Ru2'
_chemical_formula_weight         1317.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.10(2)
_cell_angle_beta                 94.93(3)
_cell_angle_gamma                103.49(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0433(14)
_cell_length_b                   10.613(2)
_cell_length_c                   20.980(4)
_cell_measurement_reflns_used    18849
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1.8
_cell_volume                     1498.2(6)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15898
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0409
_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)+(0.0541P)²+1.2123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                4924
_reflns_number_total             6067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200367j_si_001.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1498.2(5)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064858
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.17429(4) 0.21149(3) 0.326732(12) 0.01514(9) Uani 1 1 d . . .
Cl1 Cl 0.28352(12) 0.01768(8) 0.33794(4) 0.02194(18) Uani 1 1 d . . .
Cl2 Cl 0.11309(11) 0.42611(8) 0.32739(4) 0.02188(19) Uani 1 1 d . . .
O1 O -0.1741(4) 0.0579(3) 0.23354(12) 0.0287(6) Uani 1 1 d . . .
N1 N 0.0163(4) 0.1756(3) 0.40628(13) 0.0180(6) Uani 1 1 d . . .
N2 N 0.3888(4) 0.3005(3) 0.40734(13) 0.0159(6) Uani 1 1 d . . .
N3 N 0.5522(4) 0.3287(3) 0.28131(13) 0.0192(6) Uani 1 1 d . . .
N4 N 0.3668(4) 0.2078(3) 0.19896(13) 0.0221(6) Uani 1 1 d . . .
C1 C 0.3687(5) 0.2504(3) 0.26322(16) 0.0184(7) Uani 1 1 d . . .
C2 C 0.5466(5) 0.2594(4) 0.17807(18) 0.0312(9) Uani 1 1 d . . .
H2 H 0.5803 0.2438 0.1353 0.037 Uiso 1 1 calc R . .
C3 C 0.6627(5) 0.3349(4) 0.22968(17) 0.0272(8) Uani 1 1 d . . .
H3 H 0.7950 0.3834 0.2308 0.033 Uiso 1 1 calc R . .
C4 C 0.6206(5) 0.4197(3) 0.34266(16) 0.0216(7) Uani 1 1 d . . .
H4A H 0.5662 0.4972 0.3404 0.026 Uiso 1 1 calc R . .
H4B H 0.7655 0.4507 0.3458 0.026 Uiso 1 1 calc R . .
C5 C 0.5717(5) 0.3703(3) 0.40387(16) 0.0188(7) Uani 1 1 d . . .
C6 C 0.7103(5) 0.4117(3) 0.45880(17) 0.0231(8) Uani 1 1 d . . .
H6 H 0.8404 0.4589 0.4554 0.029(10) Uiso 1 1 calc R . .
C7 C 0.6581(5) 0.3840(3) 0.51802(17) 0.0251(8) Uani 1 1 d . . .
H7 H 0.7514 0.4121 0.5559 0.029(10) Uiso 1 1 calc R . .
C8 C 0.4686(5) 0.3149(3) 0.52160(16) 0.0232(8) Uani 1 1 d . . .
H8 H 0.4296 0.2947 0.5620 0.027(10) Uiso 1 1 calc R . .
C9 C 0.3350(5) 0.2751(3) 0.46536(16) 0.0183(7) Uani 1 1 d . . .
C10 C 0.1267(5) 0.2069(3) 0.46513(15) 0.0178(7) Uani 1 1 d . . .
C11 C 0.0442(5) 0.1787(3) 0.52092(17) 0.0233(8) Uani 1 1 d . . .
H11 H 0.1232 0.2021 0.5619 0.034(11) Uiso 1 1 calc R . .
C12 C -0.1522(5) 0.1168(4) 0.51660(17) 0.0254(8) Uani 1 1 d . . .
H12 H -0.2100 0.0968 0.5544 0.034(11) Uiso 1 1 calc R . .
C13 C -0.2638(5) 0.0842(3) 0.45682(17) 0.0245(8) Uani 1 1 d . . .
H13 H -0.3994 0.0406 0.4527 0.021(9) Uiso 1 1 calc R . .
C14 C -0.1756(5) 0.1158(3) 0.40285(17) 0.0212(7) Uani 1 1 d . . .
H14 H -0.2537 0.0943 0.3617 0.025 Uiso 1 1 calc R . .
C15 C 0.1992(5) 0.1298(4) 0.15482(16) 0.0217(7) Uani 1 1 d . . .
C16 C 0.0700(5) 0.1950(4) 0.12728(16) 0.0237(8) Uani 1 1 d . . .
C17 C 0.1032(6) 0.3413(4) 0.14500(18) 0.0305(9) Uani 1 1 d . . .
H17A H -0.0051 0.3693 0.1233 0.046 Uiso 1 1 calc R . .
H17B H 0.2277 0.3850 0.1312 0.046 Uiso 1 1 calc R . .
H17C H 0.1086 0.3651 0.1921 0.046 Uiso 1 1 calc R . .
C18 C -0.0898(5) 0.1197(4) 0.08421(16) 0.0263(8) Uani 1 1 d . . .
H18 H -0.1792 0.1619 0.0648 0.029(10) Uiso 1 1 calc R . .
C19 C -0.1226(5) -0.0163(4) 0.06874(17) 0.0297(9) Uani 1 1 d . . .
C20 C -0.2985(6) -0.0956(5) 0.0230(2) 0.0418(11) Uani 1 1 d . . .
H20A H -0.2741 -0.1797 0.0047 0.063 Uiso 1 1 calc R . .
H20B H -0.3225 -0.0472 -0.0121 0.063 Uiso 1 1 calc R . .
H20C H -0.4139 -0.1117 0.0465 0.063 Uiso 1 1 calc R . .
C21 C 0.0116(6) -0.0756(4) 0.09618(17) 0.0297(9) Uani 1 1 d . . .
H21 H -0.0085 -0.1681 0.0853 0.033(11) Uiso 1 1 calc R . .
C22 C 0.1749(5) -0.0048(4) 0.13905(16) 0.0268(8) Uani 1 1 d . . .
C23 C 0.3197(7) -0.0725(4) 0.1679(2) 0.0395(10) Uani 1 1 d . . .
H23A H 0.2730 -0.1677 0.1536 0.071(17) Uiso 1 1 calc R . .
H23B H 0.3316 -0.0529 0.2153 0.063(15) Uiso 1 1 calc R . .
H23C H 0.4484 -0.0410 0.1534 0.057(14) Uiso 1 1 calc R . .
C24 C -0.0354(5) 0.1204(3) 0.26564(16) 0.0198(7) Uani 1 1 d . . .
O2 O 0.6838(4) 0.7305(3) 0.33135(13) 0.0420(7) Uani 1 1 d . B .
C31 C 0.5256(9) 0.7414(5) 0.2881(3) 0.0692(17) Uani 1 1 d . . .
H31A H 0.5081 0.8320 0.2928 0.083 Uiso 1 1 calc R A 1
H31B H 0.4004 0.6790 0.2921 0.083 Uiso 1 1 calc R A 1
C32 C 0.621(6) 0.698(4) 0.2183(10) 0.059(9) Uani 0.42(4) 1 d P B 1
H32A H 0.5708 0.6026 0.2026 0.071 Uiso 0.42(4) 1 calc PR B 1
H32B H 0.5792 0.7453 0.1842 0.071 Uiso 0.42(4) 1 calc PR B 1
C33 C 0.838(4) 0.732(3) 0.2312(10) 0.065(7) Uani 0.42(4) 1 d P B 1
H33A H 0.8949 0.6635 0.2095 0.079 Uiso 0.42(4) 1 calc PR B 1
H33B H 0.8983 0.8183 0.2191 0.079 Uiso 0.42(4) 1 calc PR B 1
C32A C 0.525(4) 0.6603(13) 0.2277(9) 0.056(6) Uani 0.58(4) 1 d P B 2
H32C H 0.4467 0.6832 0.1915 0.067 Uiso 0.58(4) 1 calc PR B 2
H32D H 0.4779 0.5655 0.2296 0.067 Uiso 0.58(4) 1 calc PR B 2
C33A C 0.748(5) 0.7016(16) 0.2239(8) 0.062(7) Uani 0.58(4) 1 d P B 2
H33C H 0.7807 0.7790 0.2018 0.075 Uiso 0.58(4) 1 calc PR B 2
H33D H 0.7923 0.6289 0.1998 0.075 Uiso 0.58(4) 1 calc PR B 2
C34 C 0.8513(6) 0.7370(4) 0.29792(17) 0.0660(16) Uani 1 1 d . . .
H34A H 0.9488 0.8197 0.3177 0.079 Uiso 1 1 calc R B 1
H34B H 0.9085 0.6641 0.3077 0.079 Uiso 1 1 calc R B 1
O3 O -0.3326(6) 0.3788(4) 0.02854(17) 0.059(2) Uani 0.25 1 d PR B 1
C41 C -0.2290(6) 0.5246(4) 0.05040(17) 0.070(5) Uani 0.25 1 d PR B 1
C42 C -0.2596(6) 0.3526(4) -0.02798(17) 0.029(4) Uani 0.25 1 d PR . 1
O3A O -0.2757(6) 0.3969(4) 0.03360(17) 0.059(2) Uani 0.25 1 d PR B 2
C41A C -0.3028(6) 0.5133(4) 0.05833(17) 0.070(5) Uani 0.25 1 d PR B 2
C42A C -0.2900(6) 0.4202(4) -0.03264(17) 0.065(7) Uani 0.25 1 d PR . 2
C43 C -0.5136(6) 0.5218(4) 0.03354(17) 0.081(4) Uani 0.50 1 d PR . .
C44 C -0.0055(6) 0.5581(4) 0.02121(17) 0.073(4) Uani 0.50 1 d PR . .
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
C24 Ru1 C1 96.01(14) . .
C24 Ru1 N1 93.84(13) . .
C1 Ru1 N1 169.33(11) . .
C24 Ru1 N2 170.92(12) . .
C1 Ru1 N2 92.54(12) . .
N1 Ru1 N2 77.42(11) . .
C24 Ru1 Cl1 92.73(11) . .
C1 Ru1 Cl1 88.41(9) . .
N1 Ru1 Cl1 87.04(8) . .
N2 Ru1 Cl1 84.45(8) . .
C24 Ru1 Cl2 96.78(11) . .
C1 Ru1 Cl2 89.73(10) . .
N1 Ru1 Cl2 93.17(8) . .
N2 Ru1 Cl2 86.28(8) . .
Cl1 Ru1 Cl2 170.45(3) . .
C14 N1 C10 118.5(3) . .
C14 N1 Ru1 126.1(2) . .
C10 N1 Ru1 115.1(2) . .
C5 N2 C9 119.7(3) . .
C5 N2 Ru1 125.1(2) . .
C9 N2 Ru1 115.0(2) . .
C1 N3 C3 111.8(3) . .
C1 N3 C4 126.1(3) . .
C3 N3 C4 120.9(3) . .
C1 N4 C2 111.2(3) . .
C1 N4 C15 126.2(3) . .
C2 N4 C15 122.3(3) . .
N3 C1 N4 103.7(3) . .
N3 C1 Ru1 122.4(2) . .
N4 C1 Ru1 133.8(2) . .
C3 C2 N4 106.8(3) . .
C3 C2 H2 126.6 . .
N4 C2 H2 126.6 . .
C2 C3 N3 106.5(3) . .
C2 C3 H3 126.8 . .
N3 C3 H3 126.8 . .
N3 C4 C5 117.9(3) . .
N3 C4 H4A 107.8 . .
C5 C4 H4A 107.8 . .
N3 C4 H4B 107.8 . .
C5 C4 H4B 107.8 . .
H4A C4 H4B 107.2 . .
N2 C5 C6 121.0(3) . .
N2 C5 C4 119.7(3) . .
C6 C5 C4 118.8(3) . .
C7 C6 C5 119.8(3) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C8 119.0(3) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
C7 C8 C9 119.2(3) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
N2 C9 C8 121.3(3) . .
N2 C9 C10 115.8(3) . .
C8 C9 C10 123.0(3) . .
N1 C10 C11 121.1(3) . .
N1 C10 C9 115.5(3) . .
C11 C10 C9 123.4(3) . .
C12 C11 C10 119.7(3) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 119.1(3) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C12 C13 C14 119.0(3) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
N1 C14 C13 122.5(3) . .
N1 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
C22 C15 C16 122.3(3) . .
C22 C15 N4 119.8(3) . .
C16 C15 N4 117.8(3) . .
C18 C16 C15 117.6(3) . .
C18 C16 C17 121.7(3) . .
C15 C16 C17 120.6(3) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 C19 121.7(3) . .
C16 C18 H18 119.1 . .
C19 C18 H18 119.1 . .
C21 C19 C18 118.3(3) . .
C21 C19 C20 121.1(4) . .
C18 C19 C20 120.6(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 C22 122.3(4) . .
C19 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C15 C22 C21 117.6(3) . .
C15 C22 C23 121.4(3) . .
C21 C22 C23 121.0(4) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O1 C24 Ru1 172.2(3) . .
C31 O2 C34 108.7(4) . .
O2 C31 C32A 108.0(10) . .
O2 C31 C32 96.4(9) . .
O2 C31 H31A 112.5 . .
C32A C31 H31A 124.7 . .
C32 C31 H31A 112.5 . .
O2 C31 H31B 112.5 . .
C32A C31 H31B 86.4 . .
C32 C31 H31B 112.5 . .
H31A C31 H31B 110.0 . .
C33 C32 C31 109.3(19) . .
C33 C32 H32A 109.8 . .
C31 C32 H32A 109.8 . .
C33 C32 H32B 109.8 . .
C31 C32 H32B 109.8 . .
H32A C32 H32B 108.3 . .
C34 C33 C32 97.3(15) . .
C34 C33 H33A 112.3 . .
C32 C33 H33A 112.3 . .
C34 C33 H33B 112.3 . .
C32 C33 H33B 112.3 . .
H33A C33 H33B 109.9 . .
C31 C32A C33A 97.0(11) . .
C31 C32A H32C 112.4 . .
C33A C32A H32C 112.4 . .
C31 C32A H32D 112.4 . .
C33A C32A H32D 112.4 . .
H32C C32A H32D 109.9 . .
C32A C33A C34 105.8(10) . .
C32A C33A H33C 110.6 . .
C34 C33A H33C 110.6 . .
C32A C33A H33D 110.6 . .
C34 C33A H33D 110.6 . .
H33C C33A H33D 108.7 . .
C33 C34 O2 121.4(10) . .
O2 C34 C33A 100.4(10) . .
C33 C34 H34A 107.0 . .
O2 C34 H34A 107.0 . .
C33A C34 H34A 125.8 . .
C33 C34 H34B 107.0 . .
O2 C34 H34B 107.0 . .
C33A C34 H34B 108.6 . .
H34A C34 H34B 106.7 . .
C42 O3 C41 101.3 . .
O3 C41 C44 109.5 . .
O3 C41 C43 75.6 . .
C44 C41 C43 145.2 . .
O3 C42 C44 110.5(2) . 2_565
C41A O3A C42A 94.5 . .
O3A C41A C43 109.6 . .
O3A C42A C43 99.0(2) . 2_465
O3A C42A C44 83.87(19) . 2_565
C43 C42A C44 152.6(4) 2_465 2_565
C43 C43 C41A 91.4(3) 2_465 .
C43 C43 C42A 108.1(4) 2_465 2_465
C41A C43 C42A 156.5(3) . 2_465
C43 C43 C41 83.0(3) 2_465 .
C42A C43 C41 157.4(3) 2_465 .
C44 C44 C41 107.4(3) 2_565 .
C44 C44 C42 97.4(4) 2_565 2_565
C41 C44 C42 152.3(2) . 2_565
C44 C44 C42A 80.4(4) 2_565 2_565
C41 C44 C42A 150.77(19) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C24 1.849(4) .
Ru1 C1 2.007(3) .
Ru1 N1 2.114(3) .
Ru1 N2 2.117(3) .
Ru1 Cl1 2.3920(10) .
Ru1 Cl2 2.4134(10) .
O1 C24 1.143(4) .
N1 C14 1.343(4) .
N1 C10 1.356(4) .
N2 C5 1.342(4) .
N2 C9 1.350(4) .
N3 C1 1.352(4) .
N3 C3 1.387(4) .
N3 C4 1.466(4) .
N4 C1 1.358(4) .
N4 C2 1.391(4) .
N4 C15 1.441(4) .
C2 C3 1.335(5) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.492(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.392(5) .
C6 C7 1.377(5) .
C6 H6 0.9500 .
C7 C8 1.379(5) .
C7 H7 0.9500 .
C8 C9 1.392(5) .
C8 H8 0.9500 .
C9 C10 1.476(5) .
C10 C11 1.390(5) .
C11 C12 1.375(5) .
C11 H11 0.9500 .
C12 C13 1.376(5) .
C12 H12 0.9500 .
C13 C14 1.382(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C22 1.386(5) .
C15 C16 1.399(5) .
C16 C18 1.387(5) .
C16 C17 1.502(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.394(5) .
C18 H18 0.9500 .
C19 C21 1.381(5) .
C19 C20 1.499(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.387(5) .
C21 H21 0.9500 .
C22 C23 1.510(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O2 C31 1.412(5) .
O2 C34 1.417(5) .
C31 C32A 1.43(2) .
C31 C32 1.71(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.48(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.39(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C32A C33A 1.543(19) .
C32A H32C 0.9900 .
C32A H32D 0.9900 .
C33A C34 1.61(2) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O3 C42 1.3515 .
O3 C41 1.5334 .
C41 C44 1.7160 .
C41 C43 1.9981 .
C42 C44 1.870(8) 2_565
O3A C41A 1.3330 .
O3A C42A 1.4448 .
C41A C43 1.5580 .
C42A C43 1.639(8) 2_465
C42A C44 2.030(8) 2_565
C43 C43 1.462(7) 2_465
C43 C42A 1.639(8) 2_465
C44 C44 1.438(7) 2_565
C44 C42 1.870(8) 2_565
C44 C42A 2.030(8) 2_565
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_4
C24 Ru1 N1 C14 -5.2(3) .
C1 Ru1 N1 C14 -162.6(6) .
N2 Ru1 N1 C14 177.3(3) .
Cl1 Ru1 N1 C14 -97.7(3) .
Cl2 Ru1 N1 C14 91.8(3) .
C24 Ru1 N1 C10 168.8(2) .
C1 Ru1 N1 C10 11.4(7) .
N2 Ru1 N1 C10 -8.7(2) .
Cl1 Ru1 N1 C10 76.2(2) .
Cl2 Ru1 N1 C10 -94.2(2) .
C1 Ru1 N2 C5 8.6(3) .
N1 Ru1 N2 C5 -175.0(3) .
Cl1 Ru1 N2 C5 96.8(2) .
Cl2 Ru1 N2 C5 -80.9(2) .
C1 Ru1 N2 C9 -166.8(2) .
N1 Ru1 N2 C9 9.5(2) .
Cl1 Ru1 N2 C9 -78.6(2) .
Cl2 Ru1 N2 C9 103.6(2) .
C3 N3 C1 N4 -0.1(4) .
C4 N3 C1 N4 167.4(3) .
C3 N3 C1 Ru1 176.6(2) .
C4 N3 C1 Ru1 -15.9(4) .
C2 N4 C1 N3 0.0(4) .
C15 N4 C1 N3 -174.4(3) .
C2 N4 C1 Ru1 -176.1(3) .
C15 N4 C1 Ru1 9.4(5) .
C24 Ru1 C1 N3 173.8(3) .
N1 Ru1 C1 N3 -28.9(8) .
N2 Ru1 C1 N3 -9.2(3) .
Cl1 Ru1 C1 N3 -93.6(3) .
Cl2 Ru1 C1 N3 77.0(3) .
C24 Ru1 C1 N4 -10.6(3) .
N1 Ru1 C1 N4 146.7(5) .
N2 Ru1 C1 N4 166.3(3) .
Cl1 Ru1 C1 N4 81.9(3) .
Cl2 Ru1 C1 N4 -107.4(3) .
C1 N4 C2 C3 0.1(4) .
C15 N4 C2 C3 174.8(3) .
N4 C2 C3 N3 -0.1(4) .
C1 N3 C3 C2 0.1(4) .
C4 N3 C3 C2 -168.1(3) .
C1 N3 C4 C5 47.3(4) .
C3 N3 C4 C5 -146.3(3) .
C9 N2 C5 C6 3.1(5) .
Ru1 N2 C5 C6 -172.2(2) .
C9 N2 C5 C4 -168.7(3) .
Ru1 N2 C5 C4 16.1(4) .
N3 C4 C5 N2 -45.3(4) .
N3 C4 C5 C6 142.7(3) .
N2 C5 C6 C7 -1.8(5) .
C4 C5 C6 C7 170.1(3) .
C5 C6 C7 C8 0.2(5) .
C6 C7 C8 C9 0.0(5) .
C5 N2 C9 C8 -2.9(5) .
Ru1 N2 C9 C8 172.8(2) .
C5 N2 C9 C10 175.3(3) .
Ru1 N2 C9 C10 -9.0(3) .
C7 C8 C9 N2 1.4(5) .
C7 C8 C9 C10 -176.7(3) .
C14 N1 C10 C11 -0.4(5) .
Ru1 N1 C10 C11 -174.8(2) .
C14 N1 C10 C9 -178.7(3) .
Ru1 N1 C10 C9 6.8(3) .
N2 C9 C10 N1 1.4(4) .
C8 C9 C10 N1 179.6(3) .
N2 C9 C10 C11 -176.9(3) .
C8 C9 C10 C11 1.3(5) .
N1 C10 C11 C12 0.7(5) .
C9 C10 C11 C12 178.9(3) .
C10 C11 C12 C13 -0.2(5) .
C11 C12 C13 C14 -0.6(5) .
C10 N1 C14 C13 -0.5(5) .
Ru1 N1 C14 C13 173.3(2) .
C12 C13 C14 N1 1.0(5) .
C1 N4 C15 C22 -99.0(4) .
C2 N4 C15 C22 87.2(4) .
C1 N4 C15 C16 83.6(4) .
C2 N4 C15 C16 -90.3(4) .
C22 C15 C16 C18 1.8(5) .
N4 C15 C16 C18 179.2(3) .
C22 C15 C16 C17 -179.1(3) .
N4 C15 C16 C17 -1.8(5) .
C15 C16 C18 C19 0.3(5) .
C17 C16 C18 C19 -178.7(3) .
C16 C18 C19 C21 -1.7(5) .
C16 C18 C19 C20 178.9(3) .
C18 C19 C21 C22 1.0(5) .
C20 C19 C21 C22 -179.5(3) .
C16 C15 C22 C21 -2.4(5) .
N4 C15 C22 C21 -179.8(3) .
C16 C15 C22 C23 178.1(3) .
N4 C15 C22 C23 0.8(5) .
C19 C21 C22 C15 0.9(5) .
C19 C21 C22 C23 -179.6(4) .
C34 O2 C31 C32A 43.9(11) .
C34 O2 C31 C32 19.9(17) .
O2 C31 C32 C33 -27(2) .
C32A C31 C32 C33 -146(5) .
C31 C32 C33 C34 21(2) .
O2 C31 C32A C33A -44.5(11) .
C32 C31 C32A C33A 22(3) .
C31 C32A C33A C34 30.5(10) .
C32 C33 C34 O2 -9(2) .
C32 C33 C34 C33A 16(3) .
C31 O2 C34 C33 -9.7(16) .
C31 O2 C34 C33A -19.4(6) .
C32A C33A C34 C33 -166(5) .
C32A C33A C34 O2 -7.8(10) .
C42 O3 C41 C44 -29.3 .
C42 O3 C41 C43 114.6 .
C41 O3 C42 C44 37.8(2) 2_565
C42A O3A C41A C43 64.9 .
C41A O3A C42A C43 -46.3(3) 2_465
C41A O3A C42A C44 106.2(2) 2_565
O3A C41A C43 C43 -49.9(3) 2_465
O3A C41A C43 C42A 163.3(6) 2_465
O3A C41A C43 C41 -89.3 .
O3 C41 C43 C43 -66.4(3) 2_465
C44 C41 C43 C43 37.0(3) 2_465
O3 C41 C43 C41A 73.8 .
C44 C41 C43 C41A 177.3 .
O3 C41 C43 C42A 172.0(6) 2_465
C44 C41 C43 C42A -84.5(6) 2_465
O3 C41 C44 C44 6.6(3) 2_565
C43 C41 C44 C44 -86.0(3) 2_565
O3 C41 C44 C42 -145.7(5) 2_565
C43 C41 C44 C42 121.7(5) 2_565
O3 C41 C44 C42A -95.0(4) 2_565
C43 C41 C44 C42A 172.4(4) 2_565
