#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303917.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_4303917
loop_
_publ_author_name
'Dipanwita Das'
'Atanu Kumar Das'
'Biprajit Sarkar'
'Tapan Kumar Mondal'
'Shaikh M. Mobin'
'Jan Fiedler'
'Stanislav Záliš'
'Francisco A. Urbanos'
'Reyes Jiménez-Aparicio'
'Wolfgang Kaim'
'Goutam Kumar Lahiri'
_publ_section_title
;
The Semiquinone-Ruthenium Combination as a Remarkably Invariant Feature
in the Redox and Substitution Series [Ru(Q)n(acac)3-n]m, n= 1-3; m=
(-2), -1, 0, +1, (+2); Q =
4,6-Di-tert-butyl-N-phenyl-o-iminobenzoquinone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11853
_journal_page_last               11864
_journal_paper_doi               10.1021/ic901900g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C30 H39 N O5 Ru'
_chemical_formula_weight         594.71
_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                88.701(4)
_cell_angle_beta                 80.169(6)
_cell_angle_gamma                79.386(7)
_cell_formula_units_Z            2
_cell_length_a                   8.8841(10)
_cell_length_b                   11.9536(7)
_cell_length_c                   14.2928(7)
_cell_measurement_reflns_used    5595
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4222
_cell_measurement_theta_min      3.1617
_cell_volume                     1469.9(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0175P)²+1.9239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                4642
_reflns_number_total             5168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901900g_si_002.cif
_cod_data_source_block           1
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303917
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 0.14574(3) 0.208968(19) 0.157304(16) 0.02014(7) Uani 1 1 d . . .
O1 O 0.2305(2) 0.34210(15) 0.19241(13) 0.0225(4) Uani 1 1 d . . .
O2 O 0.3546(2) 0.13888(16) 0.07944(14) 0.0277(4) Uani 1 1 d . . .
O3 O 0.0816(2) 0.29660(16) 0.04471(13) 0.0264(4) Uani 1 1 d . . .
O4 O 0.0526(2) 0.07897(16) 0.11469(13) 0.0265(4) Uani 1 1 d . . .
O5 O 0.2173(2) 0.11445(16) 0.26649(13) 0.0270(4) Uani 1 1 d . . .
N1 N -0.0347(2) 0.28831(18) 0.24149(15) 0.0199(5) Uani 1 1 d . . .
C1 C 0.5812(4) 0.1343(3) -0.0335(3) 0.0439(8) Uani 1 1 d . . .
H1A H 0.6373 0.1186 0.0201 0.066 Uiso 1 1 calc R . .
H1B H 0.6266 0.1898 -0.0755 0.066 Uiso 1 1 calc R . .
H1C H 0.5892 0.0636 -0.0690 0.066 Uiso 1 1 calc R . .
C2 C 0.4131(3) 0.1817(2) 0.0030(2) 0.0296(7) Uani 1 1 d . . .
C3 C 0.3323(4) 0.2657(3) -0.0490(2) 0.0323(7) Uani 1 1 d . . .
H3 H 0.3907 0.2913 -0.1046 0.039 Uiso 1 1 calc R . .
C4 C 0.1778(3) 0.3154(2) -0.02862(19) 0.0280(6) Uani 1 1 d . . .
C5 C 0.1106(4) 0.3994(3) -0.0968(2) 0.0411(8) Uani 1 1 d . . .
H5A H 0.0034 0.3911 -0.0985 0.062 Uiso 1 1 calc R . .
H5B H 0.1727 0.3853 -0.1604 0.062 Uiso 1 1 calc R . .
H5C H 0.1117 0.4768 -0.0761 0.062 Uiso 1 1 calc R . .
C6 C -0.0615(4) -0.0836(3) 0.1242(2) 0.0420(8) Uani 1 1 d . . .
H6A H -0.1717 -0.0486 0.1317 0.063 Uiso 1 1 calc R . .
H6B H -0.0504 -0.1562 0.1578 0.063 Uiso 1 1 calc R . .
H6C H -0.0194 -0.0969 0.0566 0.063 Uiso 1 1 calc R . .
C7 C 0.0256(3) -0.0058(2) 0.1646(2) 0.0263(6) Uani 1 1 d . . .
C8 C 0.0725(3) -0.0309(2) 0.2527(2) 0.0300(7) Uani 1 1 d . . .
H8 H 0.0369 -0.0933 0.2861 0.036 Uiso 1 1 calc R . .
C9 C 0.1645(3) 0.0250(2) 0.2960(2) 0.0286(6) Uani 1 1 d . . .
C10 C 0.2156(4) -0.0217(3) 0.3867(2) 0.0459(9) Uani 1 1 d . . .
H10A H 0.3252 -0.0585 0.3733 0.069 Uiso 1 1 calc R . .
H10B H 0.1523 -0.0776 0.4133 0.069 Uiso 1 1 calc R . .
H10C H 0.2025 0.0406 0.4325 0.069 Uiso 1 1 calc R . .
C11 C -0.1707(3) 0.2409(2) 0.27422(19) 0.0216(6) Uani 1 1 d . . .
C12 C -0.2583(3) 0.2161(2) 0.2086(2) 0.0292(6) Uani 1 1 d . . .
H12 H -0.2306 0.2334 0.1434 0.035 Uiso 1 1 calc R . .
C13 C -0.3864(4) 0.1659(3) 0.2389(3) 0.0392(8) Uani 1 1 d . . .
H13 H -0.4484 0.1502 0.1946 0.047 Uiso 1 1 calc R . .
C14 C -0.4239(3) 0.1389(3) 0.3322(3) 0.0406(8) Uani 1 1 d . . .
H14 H -0.5115 0.1039 0.3526 0.049 Uiso 1 1 calc R . .
C15 C -0.3352(3) 0.1620(3) 0.3970(2) 0.0383(8) Uani 1 1 d . . .
H15 H -0.3614 0.1423 0.4617 0.046 Uiso 1 1 calc R . .
C16 C -0.2084(3) 0.2137(2) 0.3684(2) 0.0292(6) Uani 1 1 d . . .
H16 H -0.1479 0.2303 0.4132 0.035 Uiso 1 1 calc R . .
C17 C 0.1295(3) 0.4181(2) 0.24331(18) 0.0196(5) Uani 1 1 d . . .
C18 C -0.0206(3) 0.3905(2) 0.27454(18) 0.0196(5) Uani 1 1 d . . .
C19 C -0.1361(3) 0.4665(2) 0.33448(18) 0.0215(6) Uani 1 1 d . . .
H19 H -0.2356 0.4476 0.3555 0.026 Uiso 1 1 calc R . .
C20 C -0.1042(3) 0.5669(2) 0.36188(18) 0.0220(6) Uani 1 1 d . . .
C21 C 0.0451(3) 0.5939(2) 0.32639(19) 0.0232(6) Uani 1 1 d . . .
H21 H 0.0643 0.6654 0.3441 0.028 Uiso 1 1 calc R . .
C22 C 0.1617(3) 0.5249(2) 0.26927(18) 0.0205(5) Uani 1 1 d . . .
C23 C -0.2216(3) 0.6523(2) 0.4272(2) 0.0258(6) Uani 1 1 d . . .
C24 C -0.3674(3) 0.6041(3) 0.4657(2) 0.0392(8) Uani 1 1 d . . .
H24A H -0.4167 0.5869 0.4127 0.059 Uiso 1 1 calc R . .
H24B H -0.4401 0.6602 0.5081 0.059 Uiso 1 1 calc R . .
H24C H -0.3390 0.5342 0.5009 0.059 Uiso 1 1 calc R . .
C25 C -0.1498(4) 0.6799(3) 0.5121(2) 0.0400(8) Uani 1 1 d . . .
H25A H -0.1131 0.6092 0.5440 0.060 Uiso 1 1 calc R . .
H25B H -0.2282 0.7298 0.5567 0.060 Uiso 1 1 calc R . .
H25C H -0.0621 0.7184 0.4898 0.060 Uiso 1 1 calc R . .
C26 C -0.2693(4) 0.7610(3) 0.3733(2) 0.0398(8) Uani 1 1 d . . .
H26A H -0.1775 0.7947 0.3500 0.060 Uiso 1 1 calc R . .
H26B H -0.3452 0.8152 0.4158 0.060 Uiso 1 1 calc R . .
H26C H -0.3158 0.7430 0.3194 0.060 Uiso 1 1 calc R . .
C27 C 0.3185(3) 0.5578(2) 0.2298(2) 0.0246(6) Uani 1 1 d . . .
C28 C 0.3306(3) 0.6729(2) 0.2686(2) 0.0334(7) Uani 1 1 d . . .
H28A H 0.2492 0.7317 0.2497 0.050 Uiso 1 1 calc R . .
H28B H 0.4327 0.6911 0.2429 0.050 Uiso 1 1 calc R . .
H28C H 0.3176 0.6700 0.3380 0.050 Uiso 1 1 calc R . .
C29 C 0.3359(4) 0.5641(3) 0.1210(2) 0.0358(7) Uani 1 1 d . . .
H29A H 0.3256 0.4909 0.0956 0.054 Uiso 1 1 calc R . .
H29B H 0.4384 0.5812 0.0946 0.054 Uiso 1 1 calc R . .
H29C H 0.2549 0.6242 0.1034 0.054 Uiso 1 1 calc R . .
C30 C 0.4511(3) 0.4693(3) 0.2573(2) 0.0344(7) Uani 1 1 d . . .
H30A H 0.4380 0.4636 0.3266 0.052 Uiso 1 1 calc R . .
H30B H 0.5506 0.4925 0.2330 0.052 Uiso 1 1 calc R . .
H30C H 0.4496 0.3952 0.2299 0.052 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2590 0.8360 '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
N1 Ru1 O1 80.46(8) . . ?
N1 Ru1 O3 91.78(8) . . ?
O1 Ru1 O3 88.47(7) . . ?
N1 Ru1 O5 90.91(8) . . ?
O1 Ru1 O5 92.95(8) . . ?
O3 Ru1 O5 177.13(8) . . ?
N1 Ru1 O2 171.22(8) . . ?
O1 Ru1 O2 91.42(7) . . ?
O3 Ru1 O2 91.33(8) . . ?
O5 Ru1 O2 86.14(8) . . ?
N1 Ru1 O4 99.10(8) . . ?
O1 Ru1 O4 176.24(8) . . ?
O3 Ru1 O4 87.81(8) . . ?
O5 Ru1 O4 90.79(8) . . ?
O2 Ru1 O4 89.22(8) . . ?
C17 O1 Ru1 114.13(15) . . ?
C2 O2 Ru1 123.12(18) . . ?
C4 O3 Ru1 123.36(18) . . ?
C7 O4 Ru1 124.94(18) . . ?
C9 O5 Ru1 122.95(18) . . ?
C18 N1 C11 120.7(2) . . ?
C18 N1 Ru1 115.46(17) . . ?
C11 N1 Ru1 123.70(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C3 124.9(3) . . ?
O2 C2 C1 115.7(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 127.4(3) . . ?
C4 C3 H3 116.3 . . ?
C2 C3 H3 116.3 . . ?
O3 C4 C3 125.9(3) . . ?
O3 C4 C5 114.9(3) . . ?
C3 C4 C5 119.2(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 C8 124.6(3) . . ?
O4 C7 C6 116.0(3) . . ?
C8 C7 C6 119.4(3) . . ?
C9 C8 C7 126.9(3) . . ?
C9 C8 H8 116.5 . . ?
C7 C8 H8 116.5 . . ?
O5 C9 C8 126.9(3) . . ?
O5 C9 C10 113.9(3) . . ?
C8 C9 C10 119.2(3) . . ?
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 . . ?
C16 C11 C12 120.5(3) . . ?
C16 C11 N1 120.5(2) . . ?
C12 C11 N1 118.9(2) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.3(3) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
O1 C17 C22 123.4(2) . . ?
O1 C17 C18 116.5(2) . . ?
C22 C17 C18 120.0(2) . . ?
N1 C18 C19 126.7(2) . . ?
N1 C18 C17 113.0(2) . . ?
C19 C18 C17 120.3(2) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 C23 122.9(2) . . ?
C21 C20 C23 118.6(2) . . ?
C22 C21 C20 124.9(2) . . ?
C22 C21 H21 117.5 . . ?
C20 C21 H21 117.5 . . ?
C21 C22 C17 116.4(2) . . ?
C21 C22 C27 123.7(2) . . ?
C17 C22 C27 119.9(2) . . ?
C20 C23 C26 110.1(2) . . ?
C20 C23 C24 111.2(2) . . ?
C26 C23 C24 108.3(2) . . ?
C20 C23 C25 109.6(2) . . ?
C26 C23 C25 109.8(3) . . ?
C24 C23 C25 107.9(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 111.3(2) . . ?
C28 C27 C30 107.9(2) . . ?
C22 C27 C30 110.4(2) . . ?
C28 C27 C29 109.0(2) . . ?
C22 C27 C29 108.7(2) . . ?
C30 C27 C29 109.5(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
Ru1 N1 1.937(2) . ?
Ru1 O1 1.9897(18) . ?
Ru1 O3 2.0070(19) . ?
Ru1 O5 2.0274(19) . ?
Ru1 O2 2.0364(18) . ?
Ru1 O4 2.0395(18) . ?
O1 C17 1.291(3) . ?
O2 C2 1.267(3) . ?
O3 C4 1.278(3) . ?
O4 C7 1.261(3) . ?
O5 C9 1.280(3) . ?
N1 C18 1.354(3) . ?
N1 C11 1.431(3) . ?
C1 C2 1.503(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.399(4) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.499(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.496(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.402(4) . ?
C8 C9 1.374(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.508(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.377(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.365(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.429(4) . ?
C17 C18 1.427(4) . ?
C18 C19 1.416(4) . ?
C19 C20 1.363(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.429(4) . ?
C20 C23 1.523(4) . ?
C21 C22 1.359(4) . ?
C21 H21 0.9500 . ?
C22 C27 1.528(4) . ?
C23 C26 1.525(4) . ?
C23 C24 1.526(4) . ?
C23 C25 1.532(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.524(4) . ?
C27 C30 1.531(4) . ?
C27 C29 1.538(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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 Ru1 O1 C17 -5.84(17) . . . . ?
O3 Ru1 O1 C17 86.22(17) . . . . ?
O5 Ru1 O1 C17 -96.27(17) . . . . ?
O2 Ru1 O1 C17 177.52(17) . . . . ?
O4 Ru1 O1 C17 77.7(12) . . . . ?
N1 Ru1 O2 C2 -90.4(6) . . . . ?
O1 Ru1 O2 C2 -68.1(2) . . . . ?
O3 Ru1 O2 C2 20.4(2) . . . . ?
O5 Ru1 O2 C2 -161.0(2) . . . . ?
O4 Ru1 O2 C2 108.2(2) . . . . ?
N1 Ru1 O3 C4 153.3(2) . . . . ?
O1 Ru1 O3 C4 72.9(2) . . . . ?
O5 Ru1 O3 C4 -46.8(16) . . . . ?
O2 Ru1 O3 C4 -18.5(2) . . . . ?
O4 Ru1 O3 C4 -107.6(2) . . . . ?
N1 Ru1 O4 C7 -75.2(2) . . . . ?
O1 Ru1 O4 C7 -158.1(11) . . . . ?
O3 Ru1 O4 C7 -166.7(2) . . . . ?
O5 Ru1 O4 C7 15.8(2) . . . . ?
O2 Ru1 O4 C7 102.0(2) . . . . ?
N1 Ru1 O5 C9 82.6(2) . . . . ?
O1 Ru1 O5 C9 163.1(2) . . . . ?
O3 Ru1 O5 C9 -77.3(16) . . . . ?
O2 Ru1 O5 C9 -105.7(2) . . . . ?
O4 Ru1 O5 C9 -16.5(2) . . . . ?
O1 Ru1 N1 C18 4.39(17) . . . . ?
O3 Ru1 N1 C18 -83.76(18) . . . . ?
O5 Ru1 N1 C18 97.23(18) . . . . ?
O2 Ru1 N1 C18 27.0(7) . . . . ?
O4 Ru1 N1 C18 -171.83(17) . . . . ?
O1 Ru1 N1 C11 -170.7(2) . . . . ?
O3 Ru1 N1 C11 101.2(2) . . . . ?
O5 Ru1 N1 C11 -77.8(2) . . . . ?
O2 Ru1 N1 C11 -148.1(5) . . . . ?
O4 Ru1 N1 C11 13.1(2) . . . . ?
Ru1 O2 C2 C3 -14.5(4) . . . . ?
Ru1 O2 C2 C1 167.1(2) . . . . ?
O2 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C4 177.3(3) . . . . ?
Ru1 O3 C4 C3 10.8(4) . . . . ?
Ru1 O3 C4 C5 -169.58(19) . . . . ?
C2 C3 C4 O3 3.3(5) . . . . ?
C2 C3 C4 C5 -176.4(3) . . . . ?
Ru1 O4 C7 C8 -8.1(4) . . . . ?
Ru1 O4 C7 C6 172.5(2) . . . . ?
O4 C7 C8 C9 -5.6(5) . . . . ?
C6 C7 C8 C9 173.7(3) . . . . ?
Ru1 O5 C9 C8 10.3(4) . . . . ?
Ru1 O5 C9 C10 -171.3(2) . . . . ?
C7 C8 C9 O5 4.3(5) . . . . ?
C7 C8 C9 C10 -174.0(3) . . . . ?
C18 N1 C11 C16 -62.8(3) . . . . ?
Ru1 N1 C11 C16 112.0(3) . . . . ?
C18 N1 C11 C12 121.3(3) . . . . ?
Ru1 N1 C11 C12 -63.9(3) . . . . ?
C16 C11 C12 C13 1.4(4) . . . . ?
N1 C11 C12 C13 177.3(3) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C12 C11 C16 C15 -0.4(4) . . . . ?
N1 C11 C16 C15 -176.2(3) . . . . ?
C14 C15 C16 C11 -0.6(5) . . . . ?
Ru1 O1 C17 C22 -174.25(19) . . . . ?
Ru1 O1 C17 C18 6.3(3) . . . . ?
C11 N1 C18 C19 -6.7(4) . . . . ?
Ru1 N1 C18 C19 178.1(2) . . . . ?
C11 N1 C18 C17 172.8(2) . . . . ?
Ru1 N1 C18 C17 -2.4(3) . . . . ?
O1 C17 C18 N1 -2.6(3) . . . . ?
C22 C17 C18 N1 177.9(2) . . . . ?
O1 C17 C18 C19 176.9(2) . . . . ?
C22 C17 C18 C19 -2.6(4) . . . . ?
N1 C18 C19 C20 180.0(2) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 1.9(4) . . . . ?
C18 C19 C20 C23 -179.2(2) . . . . ?
C19 C20 C21 C22 -2.5(4) . . . . ?
C23 C20 C21 C22 178.6(3) . . . . ?
C20 C21 C22 C17 0.4(4) . . . . ?
C20 C21 C22 C27 177.9(2) . . . . ?
O1 C17 C22 C21 -177.4(2) . . . . ?
C18 C17 C22 C21 2.1(4) . . . . ?
O1 C17 C22 C27 5.0(4) . . . . ?
C18 C17 C22 C27 -175.5(2) . . . . ?
C19 C20 C23 C26 -113.3(3) . . . . ?
C21 C20 C23 C26 65.6(3) . . . . ?
C19 C20 C23 C24 6.7(4) . . . . ?
C21 C20 C23 C24 -174.3(3) . . . . ?
C19 C20 C23 C25 125.9(3) . . . . ?
C21 C20 C23 C25 -55.2(3) . . . . ?
C21 C22 C27 C28 4.3(4) . . . . ?
C17 C22 C27 C28 -178.3(2) . . . . ?
C21 C22 C27 C30 124.0(3) . . . . ?
C17 C22 C27 C30 -58.6(3) . . . . ?
C21 C22 C27 C29 -115.8(3) . . . . ?
C17 C22 C27 C29 61.6(3) . . . . ?
