#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180137 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/34/7103483.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_7103483
loop_
_publ_author_name
'Chen, Qihui'
'Yuan, Chengye'
_publ_section_title
;
 An unexpected ruthenium complex and its unique behavior as catalyst in
 dynamic kinetic resolution of secondary alcohols.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5333
_journal_page_last               5335
_journal_paper_doi               10.1039/b811627j
_journal_year                    2008
_chemical_formula_sum            'C45 H32 O3 Ru'
_chemical_formula_weight         721.78
_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                 104.126(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9868(19)
_cell_length_b                   16.875(3)
_cell_length_c                   17.706(3)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.910
_cell_measurement_theta_min      4.828
_cell_volume                     3473.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1004
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18300
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.221
_refine_diff_density_max         2.271
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6797
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1032P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                3636
_reflns_number_total             6797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811627j.txt
_cod_data_source_block           cd28110
_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      P2(1)/c
_cod_database_code               7103483
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
Ru Ru 0.28221(5) 0.37903(2) 0.24380(3) 0.0561(2) Uani 1 1 d . . .
O1 O 0.1879(8) 0.5092(4) 0.1310(4) 0.116(3) Uani 1 1 d . . .
O2 O 0.1989(6) 0.2560(3) 0.1213(3) 0.113(2) Uani 1 1 d . . .
O3 O 0.4326(5) 0.3863(3) 0.1335(3) 0.0929(16) Uani 1 1 d . . .
C1 C 0.2221(7) 0.4613(4) 0.1722(5) 0.089(2) Uani 1 1 d . . .
C2 C 0.2290(6) 0.3031(4) 0.1670(4) 0.0727(19) Uani 1 1 d . . .
C3 C 0.4287(7) 0.3824(3) 0.2021(5) 0.073(2) Uani 1 1 d . . .
C4 C 0.5391(6) 0.3764(3) 0.2648(5) 0.0603(17) Uani 1 1 d . . .
C5 C 0.6443(8) 0.3720(4) 0.2467(6) 0.085(2) Uani 1 1 d . . .
H5 H 0.6501 0.3788 0.1957 0.103 Uiso 1 1 calc R . .
C6 C 0.7397(8) 0.3575(5) 0.3050(9) 0.108(4) Uani 1 1 d . . .
H6 H 0.8110 0.3530 0.2933 0.129 Uiso 1 1 calc R . .
C7 C 0.7324(7) 0.3495(5) 0.3798(7) 0.101(3) Uani 1 1 d . . .
H7 H 0.7987 0.3402 0.4188 0.121 Uiso 1 1 calc R . .
C8 C 0.6255(6) 0.3549(4) 0.3990(5) 0.080(2) Uani 1 1 d . . .
H8 H 0.6197 0.3492 0.4501 0.096 Uiso 1 1 calc R . .
C9 C 0.5295(5) 0.3691(3) 0.3390(4) 0.0556(16) Uani 1 1 d . . .
C10 C 0.4127(5) 0.3736(3) 0.3531(4) 0.0501(14) Uani 1 1 d . . .
C11 C 0.3463(5) 0.4454(3) 0.3542(4) 0.0496(15) Uani 1 1 d . . .
C12 C 0.2317(5) 0.4215(3) 0.3563(3) 0.0471(14) Uani 1 1 d . . .
C13 C 0.2268(5) 0.3369(3) 0.3552(3) 0.0476(14) Uani 1 1 d . . .
C14 C 0.3391(5) 0.3078(3) 0.3521(3) 0.0465(14) Uani 1 1 d . . .
C15 C 0.3752(5) 0.2217(3) 0.3610(4) 0.0469(14) Uani 1 1 d . . .
C16 C 0.3733(6) 0.1849(3) 0.4277(4) 0.0625(18) Uani 1 1 d . . .
H16 H 0.3492 0.2123 0.4665 0.075 Uiso 1 1 calc R . .
C17 C 0.4072(7) 0.1055(3) 0.4395(5) 0.078(2) Uani 1 1 d . . .
H17 H 0.4064 0.0804 0.4861 0.094 Uiso 1 1 calc R . .
C18 C 0.4413(7) 0.0656(4) 0.3827(5) 0.085(2) Uani 1 1 d . . .
H18 H 0.4631 0.0126 0.3897 0.102 Uiso 1 1 calc R . .
C19 C 0.4435(8) 0.1034(4) 0.3158(5) 0.095(3) Uani 1 1 d . . .
H19 H 0.4675 0.0763 0.2769 0.114 Uiso 1 1 calc R . .
C20 C 0.4104(6) 0.1820(3) 0.3046(4) 0.074(2) Uani 1 1 d . . .
H20 H 0.4123 0.2074 0.2584 0.088 Uiso 1 1 calc R . .
C21 C 0.3956(6) 0.5279(3) 0.3614(4) 0.0548(16) Uani 1 1 d . . .
C22 C 0.3339(6) 0.5900(3) 0.3224(5) 0.076(2) Uani 1 1 d . . .
H22 H 0.2611 0.5805 0.2905 0.091 Uiso 1 1 calc R . .
C23 C 0.3761(8) 0.6656(4) 0.3289(6) 0.092(3) Uani 1 1 d . . .
H23 H 0.3341 0.7065 0.3000 0.110 Uiso 1 1 calc R . .
C24 C 0.4803(9) 0.6802(4) 0.3783(6) 0.098(3) Uani 1 1 d . . .
H24 H 0.5090 0.7316 0.3839 0.118 Uiso 1 1 calc R . .
C25 C 0.5427(8) 0.6205(4) 0.4194(5) 0.087(2) Uani 1 1 d . . .
H25 H 0.6138 0.6306 0.4531 0.104 Uiso 1 1 calc R . .
C26 C 0.4990(7) 0.5437(3) 0.4104(4) 0.070(2) Uani 1 1 d . . .
H26 H 0.5416 0.5026 0.4384 0.084 Uiso 1 1 calc R . .
C27 C 0.1367(6) 0.4744(3) 0.3633(4) 0.0528(16) Uani 1 1 d . . .
C28 C 0.0358(6) 0.4751(4) 0.3090(5) 0.076(2) Uani 1 1 d . . .
H28 H 0.0266 0.4431 0.2651 0.091 Uiso 1 1 calc R . .
C29 C -0.0562(7) 0.5237(5) 0.3179(6) 0.092(3) Uani 1 1 d . . .
H29 H -0.1249 0.5246 0.2796 0.111 Uiso 1 1 calc R . .
C30 C -0.0438(8) 0.5689(5) 0.3823(7) 0.100(3) Uani 1 1 d . . .
H30 H -0.1038 0.6012 0.3885 0.120 Uiso 1 1 calc R . .
C31 C 0.0546(9) 0.5670(5) 0.4368(7) 0.111(4) Uani 1 1 d . . .
H31 H 0.0620 0.5967 0.4820 0.136 Uiso 1 1 calc R . .
C32 C 0.1467(7) 0.5212(4) 0.4272(5) 0.090(3) Uani 1 1 d . . .
H32 H 0.2160 0.5227 0.4649 0.108 Uiso 1 1 calc R . .
C33 C 0.1294(5) 0.2875(3) 0.3625(4) 0.0473(14) Uani 1 1 d . . .
C34 C 0.0770(7) 0.2347(4) 0.3064(5) 0.088(2) Uani 1 1 d . . .
H34 H 0.1007 0.2309 0.2603 0.105 Uiso 1 1 calc R . .
C35 C -0.0108(8) 0.1872(5) 0.3180(6) 0.111(3) Uani 1 1 d . . .
H35 H -0.0463 0.1513 0.2798 0.133 Uiso 1 1 calc R . .
C36 C -0.0457(7) 0.1929(4) 0.3865(6) 0.094(3) Uani 1 1 d . . .
H36 H -0.1067 0.1621 0.3935 0.113 Uiso 1 1 calc R . .
C37 C 0.0069(6) 0.2420(4) 0.4427(5) 0.084(2) Uani 1 1 d . . .
H37 H -0.0147 0.2438 0.4897 0.101 Uiso 1 1 calc R . .
C38 C 0.0930(6) 0.2897(4) 0.4305(4) 0.0680(18) Uani 1 1 d . . .
H38 H 0.1283 0.3248 0.4696 0.082 Uiso 1 1 calc R . .
C39 C 0.1639(12) 0.5699(9) 0.9303(9) 0.146(5) Uani 1 1 d D . .
C40 C 0.0941(14) 0.6281(11) 0.8883(10) 0.144(6) Uani 1 1 d D . .
H40 H 0.0208 0.6142 0.8598 0.209 Uiso 1 1 calc R . .
C41 C 0.1270(16) 0.7019(10) 0.8869(8) 0.148(5) Uani 1 1 d D . .
H41 H 0.0839 0.7391 0.8533 0.190 Uiso 1 1 calc R . .
C42 C 0.2238(15) 0.7199(10) 0.9356(10) 0.142(6) Uani 1 1 d D . .
H42 H 0.2461 0.7729 0.9390 0.213 Uiso 1 1 calc R . .
C43 C 0.2914(11) 0.6697(8) 0.9795(10) 0.148(6) Uani 1 1 d D . .
H43 H 0.3607 0.6863 1.0118 0.189 Uiso 1 1 calc R . .
C44 C 0.2607(11) 0.5951(8) 0.9779(8) 0.140(4) Uani 1 1 d D . .
H44 H 0.3077 0.5591 1.0107 0.168 Uiso 1 1 calc R . .
C45 C 0.1280(15) 0.4882(10) 0.9262(12) 0.147(13) Uani 1 1 d . . .
H45A H 0.1930 0.4546 0.9271 0.186 Uiso 1 1 calc R . .
H45B H 0.0703 0.4795 0.8788 0.186 Uiso 1 1 calc R . .
H45C H 0.0969 0.4760 0.9699 0.186 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'
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
C2 Ru C1 90.5(4) . . ?
C2 Ru C3 85.8(3) . . ?
C1 Ru C3 87.6(3) . . ?
C2 Ru C10 131.7(3) . . ?
C1 Ru C10 134.3(3) . . ?
C3 Ru C10 80.2(3) . . ?
C2 Ru C11 166.4(3) . . ?
C1 Ru C11 102.3(3) . . ?
C3 Ru C11 99.1(3) . . ?
C10 Ru C11 38.56(18) . . ?
C2 Ru C14 103.7(3) . . ?
C1 Ru C14 163.1(3) . . ?
C3 Ru C14 102.4(3) . . ?
C10 Ru C14 37.55(19) . . ?
C11 Ru C14 63.02(19) . . ?
C2 Ru C12 136.1(3) . . ?
C1 Ru C12 102.1(3) . . ?
C3 Ru C12 135.9(3) . . ?
C10 Ru C12 62.1(2) . . ?
C11 Ru C12 36.80(19) . . ?
C14 Ru C12 61.23(18) . . ?
C2 Ru C13 106.8(3) . . ?
C1 Ru C13 130.2(3) . . ?
C3 Ru C13 138.6(3) . . ?
C10 Ru C13 61.8(2) . . ?
C11 Ru C13 61.28(19) . . ?
C14 Ru C13 36.81(19) . . ?
C12 Ru C13 35.62(17) . . ?
O1 C1 Ru 179.5(10) . . ?
O2 C2 Ru 178.4(7) . . ?
O3 C3 C4 119.5(7) . . ?
O3 C3 Ru 126.5(7) . . ?
C4 C3 Ru 113.9(5) . . ?
C9 C4 C5 121.4(7) . . ?
C9 C4 C3 116.9(6) . . ?
C5 C4 C3 121.4(7) . . ?
C6 C5 C4 118.7(9) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C7 C6 C5 121.0(8) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.7(9) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 117.5(8) . . ?
C9 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
C4 C9 C8 120.6(6) . . ?
C4 C9 C10 117.9(6) . . ?
C8 C9 C10 121.5(7) . . ?
C14 C10 C11 108.2(5) . . ?
C14 C10 C9 124.6(4) . . ?
C11 C10 C9 126.0(4) . . ?
C14 C10 Ru 73.1(3) . . ?
C11 C10 Ru 72.5(3) . . ?
C9 C10 Ru 110.8(4) . . ?
C12 C11 C10 107.2(4) . . ?
C12 C11 C21 127.9(5) . . ?
C10 C11 C21 124.5(5) . . ?
C12 C11 Ru 75.8(3) . . ?
C10 C11 Ru 69.0(3) . . ?
C21 C11 Ru 125.8(4) . . ?
C13 C12 C11 108.4(4) . . ?
C13 C12 C27 125.2(5) . . ?
C11 C12 C27 126.3(4) . . ?
C13 C12 Ru 72.5(3) . . ?
C11 C12 Ru 67.4(3) . . ?
C27 C12 Ru 128.6(4) . . ?
C12 C13 C14 107.7(5) . . ?
C12 C13 C33 126.7(5) . . ?
C14 C13 C33 125.4(4) . . ?
C12 C13 Ru 71.8(3) . . ?
C14 C13 Ru 67.2(3) . . ?
C33 C13 Ru 130.0(4) . . ?
C10 C14 C13 108.4(4) . . ?
C10 C14 C15 126.2(5) . . ?
C13 C14 C15 124.5(5) . . ?
C10 C14 Ru 69.3(3) . . ?
C13 C14 Ru 76.0(3) . . ?
C15 C14 Ru 129.0(4) . . ?
C16 C15 C20 119.7(5) . . ?
C16 C15 C14 118.2(5) . . ?
C20 C15 C14 122.1(5) . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.7(7) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.8(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 120.0(6) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C26 C21 C22 117.9(5) . . ?
C26 C21 C11 121.1(6) . . ?
C22 C21 C11 120.8(6) . . ?
C23 C22 C21 122.0(7) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 119.0(7) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 120.6(7) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.2(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 121.2(7) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C32 118.0(6) . . ?
C28 C27 C12 121.4(6) . . ?
C32 C27 C12 120.5(6) . . ?
C27 C28 C29 120.9(7) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.6(8) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 119.7(8) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 121.0(9) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C31 120.8(8) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C38 117.7(5) . . ?
C34 C33 C13 122.7(6) . . ?
C38 C33 C13 119.4(6) . . ?
C33 C34 C35 120.2(7) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.8(8) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.8(7) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.2(8) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C33 122.3(7) . . ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
C44 C39 C40 115.8(13) . . ?
C44 C39 C45 122.8(17) . . ?
C40 C39 C45 121.2(15) . . ?
C41 C40 C39 122.7(16) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C42 C41 C40 115.7(16) . . ?
C42 C41 H41 122.2 . . ?
C40 C41 H41 122.1 . . ?
C43 C42 C41 124.9(17) . . ?
C43 C42 H42 117.6 . . ?
C41 C42 H42 117.6 . . ?
C42 C43 C44 119.0(14) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C39 121.2(13) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
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
Ru C2 1.864(8) . ?
Ru C1 1.899(7) . ?
Ru C3 2.065(7) . ?
Ru C10 2.174(6) . ?
Ru C11 2.221(6) . ?
Ru C14 2.224(6) . ?
Ru C12 2.332(6) . ?
Ru C13 2.341(5) . ?
O1 C1 1.099(8) . ?
O2 C2 1.129(8) . ?
O3 C3 1.229(8) . ?
C3 C4 1.509(11) . ?
C4 C9 1.352(9) . ?
C4 C5 1.376(10) . ?
C5 C6 1.363(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.354(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.483(8) . ?
C10 C14 1.416(7) . ?
C10 C11 1.452(7) . ?
C11 C12 1.441(7) . ?
C11 C21 1.505(7) . ?
C12 C13 1.429(7) . ?
C12 C27 1.475(7) . ?
C13 C14 1.446(7) . ?
C13 C33 1.465(7) . ?
C14 C15 1.513(6) . ?
C15 C16 1.339(8) . ?
C15 C20 1.353(8) . ?
C16 C17 1.401(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.353(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.355(9) . ?
C21 C22 1.369(8) . ?
C22 C23 1.367(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.349(9) . ?
C27 C32 1.361(9) . ?
C28 C29 1.414(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.349(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.330(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(11) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.368(9) . ?
C33 C38 1.378(8) . ?
C34 C35 1.378(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.329(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.367(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.326(12) . ?
C39 C40 1.384(14) . ?
C39 C45 1.441(18) . ?
C40 C41 1.308(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.302(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.293(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.311(12) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
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
C2 Ru C1 O1 -147(100) . . . . ?
C3 Ru C1 O1 -61(100) . . . . ?
C10 Ru C1 O1 12(100) . . . . ?
C11 Ru C1 O1 37(100) . . . . ?
C14 Ru C1 O1 65(100) . . . . ?
C12 Ru C1 O1 75(100) . . . . ?
C13 Ru C1 O1 100(100) . . . . ?
C1 Ru C2 O2 152(26) . . . . ?
C3 Ru C2 O2 65(26) . . . . ?
C10 Ru C2 O2 -8(26) . . . . ?
C11 Ru C2 O2 -48(27) . . . . ?
C14 Ru C2 O2 -37(26) . . . . ?
C12 Ru C2 O2 -100(26) . . . . ?
C13 Ru C2 O2 -75(26) . . . . ?
C2 Ru C3 O3 46.4(6) . . . . ?
C1 Ru C3 O3 -44.3(6) . . . . ?
C10 Ru C3 O3 180.0(6) . . . . ?
C11 Ru C3 O3 -146.3(5) . . . . ?
C14 Ru C3 O3 149.5(5) . . . . ?
C12 Ru C3 O3 -149.3(5) . . . . ?
C13 Ru C3 O3 157.3(5) . . . . ?
C2 Ru C3 C4 -131.3(4) . . . . ?
C1 Ru C3 C4 138.0(4) . . . . ?
C10 Ru C3 C4 2.3(4) . . . . ?
C11 Ru C3 C4 36.0(4) . . . . ?
C14 Ru C3 C4 -28.2(4) . . . . ?
C12 Ru C3 C4 33.0(5) . . . . ?
C13 Ru C3 C4 -20.4(6) . . . . ?
O3 C3 C4 C9 -177.5(5) . . . . ?
Ru C3 C4 C9 0.4(6) . . . . ?
O3 C3 C4 C5 -2.6(8) . . . . ?
Ru C3 C4 C5 175.3(4) . . . . ?
C9 C4 C5 C6 2.1(9) . . . . ?
C3 C4 C5 C6 -172.6(6) . . . . ?
C4 C5 C6 C7 -1.7(12) . . . . ?
C5 C6 C7 C8 0.8(13) . . . . ?
C6 C7 C8 C9 -0.3(11) . . . . ?
C5 C4 C9 C8 -1.7(8) . . . . ?
C3 C4 C9 C8 173.2(5) . . . . ?
C5 C4 C9 C10 -179.3(5) . . . . ?
C3 C4 C9 C10 -4.3(7) . . . . ?
C7 C8 C9 C4 0.8(9) . . . . ?
C7 C8 C9 C10 178.3(6) . . . . ?
C4 C9 C10 C14 89.4(7) . . . . ?
C8 C9 C10 C14 -88.1(8) . . . . ?
C4 C9 C10 C11 -77.0(8) . . . . ?
C8 C9 C10 C11 105.5(7) . . . . ?
C4 C9 C10 Ru 6.0(5) . . . . ?
C8 C9 C10 Ru -171.5(4) . . . . ?
C2 Ru C10 C14 -50.2(5) . . . . ?
C1 Ru C10 C14 157.6(4) . . . . ?
C3 Ru C10 C14 -125.6(3) . . . . ?
C11 Ru C10 C14 116.0(5) . . . . ?
C12 Ru C10 C14 78.1(3) . . . . ?
C13 Ru C10 C14 37.6(3) . . . . ?
C2 Ru C10 C11 -166.2(4) . . . . ?
C1 Ru C10 C11 41.6(5) . . . . ?
C3 Ru C10 C11 118.4(3) . . . . ?
C14 Ru C10 C11 -116.0(5) . . . . ?
C12 Ru C10 C11 -37.8(3) . . . . ?
C13 Ru C10 C11 -78.4(3) . . . . ?
C2 Ru C10 C9 71.1(5) . . . . ?
C1 Ru C10 C9 -81.1(5) . . . . ?
C3 Ru C10 C9 -4.3(3) . . . . ?
C11 Ru C10 C9 -122.7(5) . . . . ?
C14 Ru C10 C9 121.3(5) . . . . ?
C12 Ru C10 C9 -160.5(4) . . . . ?
C13 Ru C10 C9 158.9(4) . . . . ?
C14 C10 C11 C12 1.8(7) . . . . ?
C9 C10 C11 C12 170.1(6) . . . . ?
Ru C10 C11 C12 66.7(4) . . . . ?
C14 C10 C11 C21 175.3(6) . . . . ?
C9 C10 C11 C21 -16.4(10) . . . . ?
Ru C10 C11 C21 -119.8(6) . . . . ?
C14 C10 C11 Ru -64.9(4) . . . . ?
C9 C10 C11 Ru 103.4(6) . . . . ?
C2 Ru C11 C12 -65.8(12) . . . . ?
C1 Ru C11 C12 93.9(4) . . . . ?
C3 Ru C11 C12 -176.5(3) . . . . ?
C10 Ru C11 C12 -115.2(4) . . . . ?
C14 Ru C11 C12 -77.2(3) . . . . ?
C13 Ru C11 C12 -35.4(3) . . . . ?
C2 Ru C11 C10 49.4(12) . . . . ?
C1 Ru C11 C10 -150.9(4) . . . . ?
C3 Ru C11 C10 -61.4(3) . . . . ?
C14 Ru C11 C10 37.9(3) . . . . ?
C12 Ru C11 C10 115.2(4) . . . . ?
C13 Ru C11 C10 79.7(3) . . . . ?
C2 Ru C11 C21 167.5(10) . . . . ?
C1 Ru C11 C21 -32.8(5) . . . . ?
C3 Ru C11 C21 56.7(5) . . . . ?
C10 Ru C11 C21 118.1(6) . . . . ?
C14 Ru C11 C21 156.0(5) . . . . ?
C12 Ru C11 C21 -126.7(6) . . . . ?
C13 Ru C11 C21 -162.2(5) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C21 C11 C12 C13 -174.1(6) . . . . ?
Ru C11 C12 C13 61.3(4) . . . . ?
C10 C11 C12 C27 175.6(6) . . . . ?
C21 C11 C12 C27 2.3(11) . . . . ?
Ru C11 C12 C27 -122.2(6) . . . . ?
C10 C11 C12 Ru -62.2(4) . . . . ?
C21 C11 C12 Ru 124.6(7) . . . . ?
C2 Ru C12 C13 42.8(5) . . . . ?
C1 Ru C12 C13 146.5(4) . . . . ?
C3 Ru C12 C13 -114.3(4) . . . . ?
C10 Ru C12 C13 -79.6(3) . . . . ?
C11 Ru C12 C13 -119.2(5) . . . . ?
C14 Ru C12 C13 -36.7(3) . . . . ?
C2 Ru C12 C11 162.0(4) . . . . ?
C1 Ru C12 C11 -94.3(4) . . . . ?
C3 Ru C12 C11 4.9(4) . . . . ?
C10 Ru C12 C11 39.7(3) . . . . ?
C14 Ru C12 C11 82.5(3) . . . . ?
C13 Ru C12 C11 119.2(5) . . . . ?
C2 Ru C12 C27 -78.7(6) . . . . ?
C1 Ru C12 C27 25.0(5) . . . . ?
C3 Ru C12 C27 124.2(5) . . . . ?
C10 Ru C12 C27 158.9(5) . . . . ?
C11 Ru C12 C27 119.3(6) . . . . ?
C14 Ru C12 C27 -158.2(5) . . . . ?
C13 Ru C12 C27 -121.5(6) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C27 C12 C13 C14 -176.8(6) . . . . ?
Ru C12 C13 C14 57.8(4) . . . . ?
C11 C12 C13 C33 175.1(6) . . . . ?
C27 C12 C13 C33 -1.4(10) . . . . ?
Ru C12 C13 C33 -126.8(6) . . . . ?
C11 C12 C13 Ru -58.1(4) . . . . ?
C27 C12 C13 Ru 125.4(6) . . . . ?
C2 Ru C13 C12 -150.5(4) . . . . ?
C1 Ru C13 C12 -45.0(5) . . . . ?
C3 Ru C13 C12 106.2(4) . . . . ?
C10 Ru C13 C12 80.7(3) . . . . ?
C11 Ru C13 C12 36.6(3) . . . . ?
C14 Ru C13 C12 119.0(5) . . . . ?
C2 Ru C13 C14 90.4(4) . . . . ?
C1 Ru C13 C14 -164.1(4) . . . . ?
C3 Ru C13 C14 -12.8(5) . . . . ?
C10 Ru C13 C14 -38.3(3) . . . . ?
C11 Ru C13 C14 -82.5(3) . . . . ?
C12 Ru C13 C14 -119.0(5) . . . . ?
C2 Ru C13 C33 -27.5(5) . . . . ?
C1 Ru C13 C33 78.0(6) . . . . ?
C3 Ru C13 C33 -130.7(5) . . . . ?
C10 Ru C13 C33 -156.3(5) . . . . ?
C11 Ru C13 C33 159.6(5) . . . . ?
C14 Ru C13 C33 -117.9(6) . . . . ?
C12 Ru C13 C33 123.0(6) . . . . ?
C11 C10 C14 C13 -2.0(7) . . . . ?
C9 C10 C14 C13 -170.5(6) . . . . ?
Ru C10 C14 C13 -66.5(4) . . . . ?
C11 C10 C14 C15 -171.7(6) . . . . ?
C9 C10 C14 C15 19.8(10) . . . . ?
Ru C10 C14 C15 123.8(6) . . . . ?
C11 C10 C14 Ru 64.5(4) . . . . ?
C9 C10 C14 Ru -104.0(6) . . . . ?
C12 C13 C14 C10 1.5(7) . . . . ?
C33 C13 C14 C10 -174.0(6) . . . . ?
Ru C13 C14 C10 62.2(4) . . . . ?
C12 C13 C14 C15 171.3(5) . . . . ?
C33 C13 C14 C15 -4.1(10) . . . . ?
Ru C13 C14 C15 -128.0(6) . . . . ?
C12 C13 C14 Ru -60.7(4) . . . . ?
C33 C13 C14 Ru 123.8(6) . . . . ?
C2 Ru C14 C10 143.8(4) . . . . ?
C1 Ru C14 C10 -70.1(11) . . . . ?
C3 Ru C14 C10 55.1(4) . . . . ?
C11 Ru C14 C10 -39.0(3) . . . . ?
C12 Ru C14 C10 -80.8(3) . . . . ?
C13 Ru C14 C10 -116.3(4) . . . . ?
C2 Ru C14 C13 -99.9(4) . . . . ?
C1 Ru C14 C13 46.2(11) . . . . ?
C3 Ru C14 C13 171.4(3) . . . . ?
C10 Ru C14 C13 116.3(4) . . . . ?
C11 Ru C14 C13 77.3(3) . . . . ?
C12 Ru C14 C13 35.5(3) . . . . ?
C2 Ru C14 C15 23.4(5) . . . . ?
C1 Ru C14 C15 169.5(10) . . . . ?
C3 Ru C14 C15 -65.3(5) . . . . ?
C10 Ru C14 C15 -120.4(6) . . . . ?
C11 Ru C14 C15 -159.3(6) . . . . ?
C12 Ru C14 C15 158.9(6) . . . . ?
C13 Ru C14 C15 123.3(6) . . . . ?
C10 C14 C15 C16 107.9(7) . . . . ?
C13 C14 C15 C16 -60.2(8) . . . . ?
Ru C14 C15 C16 -160.5(5) . . . . ?
C10 C14 C15 C20 -71.2(9) . . . . ?
C13 C14 C15 C20 120.7(7) . . . . ?
Ru C14 C15 C20 20.4(9) . . . . ?
C20 C15 C16 C17 -0.1(10) . . . . ?
C14 C15 C16 C17 -179.2(6) . . . . ?
C15 C16 C17 C18 -0.6(12) . . . . ?
C16 C17 C18 C19 0.9(13) . . . . ?
C17 C18 C19 C20 -0.6(14) . . . . ?
C16 C15 C20 C19 0.4(11) . . . . ?
C14 C15 C20 C19 179.5(7) . . . . ?
C18 C19 C20 C15 -0.1(13) . . . . ?
C12 C11 C21 C26 131.9(7) . . . . ?
C10 C11 C21 C26 -40.3(9) . . . . ?
Ru C11 C21 C26 -127.9(6) . . . . ?
C12 C11 C21 C22 -43.9(10) . . . . ?
C10 C11 C21 C22 144.0(7) . . . . ?
Ru C11 C21 C22 56.4(8) . . . . ?
C26 C21 C22 C23 3.1(11) . . . . ?
C11 C21 C22 C23 179.0(7) . . . . ?
C21 C22 C23 C24 -3.0(12) . . . . ?
C22 C23 C24 C25 1.3(13) . . . . ?
C23 C24 C25 C26 0.2(13) . . . . ?
C22 C21 C26 C25 -1.6(10) . . . . ?
C11 C21 C26 C25 -177.5(6) . . . . ?
C24 C25 C26 C21 0.0(12) . . . . ?
C13 C12 C27 C28 -62.0(9) . . . . ?
C11 C12 C27 C28 122.1(7) . . . . ?
Ru C12 C27 C28 33.4(8) . . . . ?
C13 C12 C27 C32 114.6(7) . . . . ?
C11 C12 C27 C32 -61.3(9) . . . . ?
Ru C12 C27 C32 -150.0(5) . . . . ?
C32 C27 C28 C29 0.8(10) . . . . ?
C12 C27 C28 C29 177.4(6) . . . . ?
C27 C28 C29 C30 -1.4(12) . . . . ?
C28 C29 C30 C31 -0.2(14) . . . . ?
C29 C30 C31 C32 2.4(16) . . . . ?
C28 C27 C32 C31 1.3(12) . . . . ?
C12 C27 C32 C31 -175.3(8) . . . . ?
C30 C31 C32 C27 -3.0(15) . . . . ?
C12 C13 C33 C34 121.0(7) . . . . ?
C14 C13 C33 C34 -64.4(9) . . . . ?
Ru C13 C33 C34 24.2(8) . . . . ?
C12 C13 C33 C38 -63.6(8) . . . . ?
C14 C13 C33 C38 111.0(7) . . . . ?
Ru C13 C33 C38 -160.4(4) . . . . ?
C38 C33 C34 C35 1.5(11) . . . . ?
C13 C33 C34 C35 176.9(7) . . . . ?
C33 C34 C35 C36 0.0(14) . . . . ?
C34 C35 C36 C37 -2.2(14) . . . . ?
C35 C36 C37 C38 3.0(12) . . . . ?
C36 C37 C38 C33 -1.5(11) . . . . ?
C34 C33 C38 C37 -0.7(10) . . . . ?
C13 C33 C38 C37 -176.3(6) . . . . ?
C44 C39 C40 C41 9(3) . . . . ?
C45 C39 C40 C41 -175.6(17) . . . . ?
C39 C40 C41 C42 -9(3) . . . . ?
C40 C41 C42 C43 5(3) . . . . ?
C41 C42 C43 C44 -2(3) . . . . ?
C42 C43 C44 C39 2(2) . . . . ?
C40 C39 C44 C43 -5(2) . . . . ?
C45 C39 C44 C43 179.2(16) . . . . ?
