#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:44:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179391 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/88/4328857.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_4328857
loop_
_publ_author_name
'Amit Das'
'Thomas Michael Scherer'
'Shaikh M. Mobin'
'Wolfgang Kaim'
'Goutam Kumar Lahiri'
_publ_section_title
;
 9-Oxidophenalenone: A Noninnocent β-Diketonate Ligand?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4390
_journal_page_last               4397
_journal_paper_doi               10.1021/ic300207d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C39 H29 Cl N4 O6 Ru'
_chemical_formula_weight         786.18
_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                111.013(3)
_cell_angle_beta                 97.520(2)
_cell_angle_gamma                112.200(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7451(4)
_cell_length_b                   12.5229(4)
_cell_length_c                   13.5292(4)
_cell_measurement_reflns_used    12790
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7340
_cell_measurement_theta_min      3.3393
_cell_volume                     1636.17(12)
_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      120(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12422
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.8709
_exptl_absorpt_correction_T_min  0.8220
_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    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.859
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0336
_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)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                5134
_reflns_number_total             5732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300207d_si_002.cif
_cod_data_source_block           '[1]ClO4'
_cod_original_cell_volume        1636.17(9)
_cod_database_code               4328857
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
Ru1 Ru 0.293225(17) 0.238925(16) 0.517659(15) 0.02370(9) Uani 1 1 d .
Cl1 Cl 0.49344(6) 0.21796(6) 0.90710(5) 0.03444(16) Uani 1 1 d .
O1 O 0.12608(16) 0.12125(15) 0.38898(14) 0.0282(4) Uani 1 1 d .
O2 O 0.28164(15) 0.39732(15) 0.51799(14) 0.0273(4) Uani 1 1 d .
N1 N 0.20393(19) 0.25525(18) 0.63755(17) 0.0253(4) Uani 1 1 d .
N2 N 0.44675(18) 0.36256(18) 0.65614(16) 0.0240(4) Uani 1 1 d .
N3 N 0.30953(19) 0.07969(19) 0.50456(17) 0.0256(4) Uani 1 1 d .
N4 N 0.38271(19) 0.21571(19) 0.39765(17) 0.0269(4) Uani 1 1 d .
C1 C 0.0526(2) 0.1562(2) 0.3436(2) 0.0274(5) Uani 1 1 d .
C2 C -0.0634(2) 0.0512(2) 0.2552(2) 0.0330(6) Uani 1 1 d .
H2 H -0.0781 -0.0350 0.2348 0.040 Uiso 1 1 calc R
C3 C -0.1510(2) 0.0731(3) 0.2013(2) 0.0352(6) Uani 1 1 d .
H3 H -0.2250 0.0023 0.1429 0.042 Uiso 1 1 calc R
C4 C -0.1344(2) 0.2004(3) 0.2304(2) 0.0336(6) Uani 1 1 d .
C5 C -0.2280(3) 0.2218(3) 0.1761(2) 0.0397(7) Uani 1 1 d .
H5 H -0.3024 0.1504 0.1185 0.048 Uiso 1 1 calc R
C6 C -0.2139(3) 0.3447(3) 0.2052(3) 0.0437(7) Uani 1 1 d .
H6 H -0.2785 0.3574 0.1681 0.052 Uiso 1 1 calc R
C7 C -0.1052(3) 0.4492(3) 0.2886(2) 0.0385(6) Uani 1 1 d .
H7 H -0.0959 0.5336 0.3088 0.046 Uiso 1 1 calc R
C8 C -0.0087(2) 0.4320(3) 0.3436(2) 0.0314(6) Uani 1 1 d .
C9 C 0.1035(2) 0.5394(2) 0.4296(2) 0.0318(6) Uani 1 1 d .
H9 H 0.1130 0.6239 0.4492 0.038 Uiso 1 1 calc R
C10 C 0.1966(2) 0.5235(2) 0.4838(2) 0.0288(5) Uani 1 1 d .
H10 H 0.2708 0.5973 0.5396 0.035 Uiso 1 1 calc R
C11 C 0.1864(2) 0.3980(2) 0.4593(2) 0.0260(5) Uani 1 1 d .
C12 C 0.0742(2) 0.2862(2) 0.3739(2) 0.0262(5) Uani 1 1 d .
C13 C -0.0222(2) 0.3064(2) 0.3162(2) 0.0286(5) Uani 1 1 d .
C14 C 0.0758(2) 0.1906(2) 0.6210(2) 0.0305(6) Uani 1 1 d .
H14 H 0.0214 0.1269 0.5482 0.037 Uiso 1 1 calc R
C15 C 0.0215(2) 0.2133(2) 0.7048(2) 0.0337(6) Uani 1 1 d .
H15 H -0.0689 0.1661 0.6900 0.040 Uiso 1 1 calc R
C16 C 0.0998(3) 0.3060(3) 0.8119(2) 0.0331(6) Uani 1 1 d .
H16 H 0.0638 0.3241 0.8712 0.040 Uiso 1 1 calc R
C17 C 0.2310(2) 0.3714(2) 0.8303(2) 0.0306(5) Uani 1 1 d .
H17 H 0.2866 0.4349 0.9028 0.037 Uiso 1 1 calc R
C18 C 0.2808(2) 0.3440(2) 0.7428(2) 0.0255(5) Uani 1 1 d .
C19 C 0.4196(2) 0.4054(2) 0.7530(2) 0.0255(5) Uani 1 1 d .
C20 C 0.5156(2) 0.4979(2) 0.8523(2) 0.0301(5) Uani 1 1 d .
H20 H 0.4943 0.5251 0.9192 0.036 Uiso 1 1 calc R
C21 C 0.6430(2) 0.5506(2) 0.8532(2) 0.0346(6) Uani 1 1 d .
H21 H 0.7098 0.6152 0.9203 0.042 Uiso 1 1 calc R
C22 C 0.6709(2) 0.5076(2) 0.7552(2) 0.0327(6) Uani 1 1 d .
H22 H 0.7577 0.5418 0.7540 0.039 Uiso 1 1 calc R
C23 C 0.5724(2) 0.4149(2) 0.6592(2) 0.0294(5) Uani 1 1 d .
H23 H 0.5930 0.3862 0.5920 0.035 Uiso 1 1 calc R
C24 C 0.2829(2) 0.0211(2) 0.5711(2) 0.0295(5) Uani 1 1 d .
H24 H 0.2600 0.0600 0.6343 0.035 Uiso 1 1 calc R
C25 C 0.2876(3) -0.0924(3) 0.5513(2) 0.0361(6) Uani 1 1 d .
H25 H 0.2675 -0.1311 0.5998 0.043 Uiso 1 1 calc R
C26 C 0.3219(3) -0.1498(2) 0.4603(3) 0.0382(6) Uani 1 1 d .
H26 H 0.3250 -0.2286 0.4449 0.046 Uiso 1 1 calc R
C27 C 0.3514(2) -0.0904(2) 0.3922(2) 0.0335(6) Uani 1 1 d .
H27 H 0.3755 -0.1280 0.3293 0.040 Uiso 1 1 calc R
C28 C 0.3457(2) 0.0242(2) 0.4159(2) 0.0275(5) Uani 1 1 d .
C29 C 0.3842(2) 0.1002(2) 0.3534(2) 0.0269(5) Uani 1 1 d .
C30 C 0.4231(2) 0.0613(3) 0.2597(2) 0.0349(6) Uani 1 1 d .
H30 H 0.4224 -0.0202 0.2297 0.042 Uiso 1 1 calc R
C31 C 0.4629(3) 0.1433(3) 0.2106(2) 0.0393(6) Uani 1 1 d .
H31 H 0.4871 0.1180 0.1450 0.047 Uiso 1 1 calc R
C32 C 0.4667(3) 0.2632(3) 0.2595(2) 0.0399(7) Uani 1 1 d .
H32 H 0.4967 0.3221 0.2288 0.048 Uiso 1 1 calc R
C33 C 0.4275(2) 0.2967(3) 0.3512(2) 0.0338(6) Uani 1 1 d .
H33 H 0.4315 0.3795 0.3837 0.041 Uiso 1 1 calc R
C111 C -0.0880(4) 0.0279(4) -0.0506(3) 0.0652(10) Uani 1 1 d .
H111 H -0.1493 0.0455 -0.0862 0.078 Uiso 1 1 calc R
C222 C 0.0310(4) 0.1246(3) 0.0163(3) 0.0557(9) Uani 1 1 d .
H222 H 0.0528 0.2103 0.0282 0.067 Uiso 1 1 calc R
C333 C 0.1197(4) 0.0995(4) 0.0669(3) 0.0673(11) Uani 1 1 d .
H333 H 0.2030 0.1676 0.1131 0.081 Uiso 1 1 calc R
C444 C 0.8807(3) 0.4393(3) 0.9200(3) 0.0482(8) Uani 1 1 d .
H444 H 0.7989 0.3975 0.8652 0.058 Uiso 1 1 calc R
C555 C 0.9781(3) 0.5454(3) 0.9247(3) 0.0460(7) Uani 1 1 d .
H555 H 0.9638 0.5776 0.8730 0.055 Uiso 1 1 calc R
C666 C 1.0986(3) 0.6074(3) 1.0045(3) 0.0477(7) Uani 1 1 d .
H666 H 1.1661 0.6814 1.0072 0.057 Uiso 1 1 calc R
O111 O 0.6002(2) 0.3361(2) 0.98820(19) 0.0568(6) Uani 1 1 d .
O222 O 0.37759(19) 0.2309(2) 0.9051(2) 0.0577(6) Uani 1 1 d .
O333 O 0.5140(3) 0.1949(2) 0.80089(19) 0.0694(7) Uani 1 1 d .
O444 O 0.4863(2) 0.1152(2) 0.9325(2) 0.0586(6) Uani 1 1 d .
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
N2 Ru1 N3 95.54(8) . .
N2 Ru1 O1 173.30(7) . .
N3 Ru1 O1 87.80(7) . .
N2 Ru1 N1 79.14(8) . .
N3 Ru1 N1 98.29(8) . .
O1 Ru1 N1 94.66(7) . .
N2 Ru1 O2 86.39(7) . .
N3 Ru1 O2 174.76(7) . .
O1 Ru1 O2 90.79(7) . .
N1 Ru1 O2 86.86(7) . .
N2 Ru1 N4 101.07(8) . .
N3 Ru1 N4 79.28(8) . .
O1 Ru1 N4 85.24(7) . .
N1 Ru1 N4 177.57(7) . .
O2 Ru1 N4 95.57(7) . .
O444 Cl1 O111 110.04(15) . .
O444 Cl1 O222 111.13(14) . .
O111 Cl1 O222 108.91(14) . .
O444 Cl1 O333 109.71(15) . .
O111 Cl1 O333 107.73(16) . .
O222 Cl1 O333 109.24(16) . .
C1 O1 Ru1 126.54(16) . .
C11 O2 Ru1 126.34(15) . .
C14 N1 C18 117.9(2) . .
C14 N1 Ru1 126.07(17) . .
C18 N1 Ru1 116.01(15) . .
C23 N2 C19 117.6(2) . .
C23 N2 Ru1 125.89(17) . .
C19 N2 Ru1 116.24(15) . .
C24 N3 C28 117.8(2) . .
C24 N3 Ru1 126.67(18) . .
C28 N3 Ru1 115.50(16) . .
C33 N4 C29 118.0(2) . .
C33 N4 Ru1 126.76(18) . .
C29 N4 Ru1 114.91(16) . .
O1 C1 C12 126.2(2) . .
O1 C1 C2 114.9(2) . .
C12 C1 C2 118.9(2) . .
C3 C2 C1 121.5(2) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 121.3(2) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C13 119.9(3) . .
C5 C4 C3 120.8(3) . .
C13 C4 C3 119.3(2) . .
C6 C5 C4 121.2(3) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C7 C6 C5 119.7(3) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 120.8(3) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C7 C8 C13 120.4(3) . .
C7 C8 C9 121.0(2) . .
C13 C8 C9 118.6(2) . .
C10 C9 C8 121.3(2) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C11 121.9(2) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
O2 C11 C12 125.9(2) . .
O2 C11 C10 115.2(2) . .
C12 C11 C10 118.9(2) . .
C11 C12 C1 123.8(2) . .
C11 C12 C13 117.9(2) . .
C1 C12 C13 118.3(2) . .
C8 C13 C4 118.0(2) . .
C8 C13 C12 121.3(2) . .
C4 C13 C12 120.7(2) . .
N1 C14 C15 122.7(2) . .
N1 C14 H14 118.6 . .
C15 C14 H14 118.6 . .
C14 C15 C16 119.4(2) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C17 C16 C15 118.5(2) . .
C17 C16 H16 120.8 . .
C15 C16 H16 120.8 . .
C16 C17 C18 119.7(2) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
N1 C18 C17 121.8(2) . .
N1 C18 C19 113.7(2) . .
C17 C18 C19 124.4(2) . .
N2 C19 C20 121.9(2) . .
N2 C19 C18 114.3(2) . .
C20 C19 C18 123.8(2) . .
C21 C20 C19 119.5(2) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C22 C21 C20 118.8(2) . .
C22 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
C23 C22 C21 119.4(2) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
N2 C23 C22 122.8(2) . .
N2 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
N3 C24 C25 122.8(2) . .
N3 C24 H24 118.6 . .
C25 C24 H24 118.6 . .
C24 C25 C26 119.4(2) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C27 C26 C25 118.8(2) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
C26 C27 C28 119.7(3) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
N3 C28 C27 121.6(2) . .
N3 C28 C29 114.3(2) . .
C27 C28 C29 124.0(2) . .
N4 C29 C30 122.0(2) . .
N4 C29 C28 114.0(2) . .
C30 C29 C28 123.9(2) . .
C31 C30 C29 119.0(3) . .
C31 C30 H30 120.5 . .
C29 C30 H30 120.5 . .
C30 C31 C32 118.5(3) . .
C30 C31 H31 120.7 . .
C32 C31 H31 120.7 . .
C33 C32 C31 120.2(2) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
N4 C33 C32 122.2(3) . .
N4 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
C222 C111 C333 119.2(3) . 2
C222 C111 H111 120.4 . .
C333 C111 H111 120.4 2 .
C333 C222 C111 120.5(3) . .
C333 C222 H222 119.7 . .
C111 C222 H222 119.7 . .
C222 C333 C111 120.3(3) . 2
C222 C333 H333 119.9 . .
C111 C333 H333 119.9 2 .
C555 C444 C666 119.7(3) . 2_767
C555 C444 H444 120.2 . .
C666 C444 H444 120.2 2_767 .
C444 C555 C666 120.7(3) . .
C444 C555 H555 119.7 . .
C666 C555 H555 119.7 . .
C444 C666 C555 119.6(3) 2_767 .
C444 C666 H666 120.2 2_767 .
C555 C666 H666 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 2.0210(19) .
Ru1 N3 2.022(2) .
Ru1 O1 2.0337(16) .
Ru1 N1 2.035(2) .
Ru1 O2 2.0373(16) .
Ru1 N4 2.041(2) .
Cl1 O444 1.423(2) .
Cl1 O111 1.428(2) .
Cl1 O222 1.428(2) .
Cl1 O333 1.432(2) .
O1 C1 1.285(3) .
O2 C11 1.289(3) .
N1 C14 1.353(3) .
N1 C18 1.360(3) .
N2 C23 1.357(3) .
N2 C19 1.357(3) .
N3 C24 1.350(3) .
N3 C28 1.364(3) .
N4 C33 1.357(3) .
N4 C29 1.361(3) .
C1 C12 1.437(3) .
C1 C2 1.452(3) .
C2 C3 1.351(4) .
C2 H2 0.9500 .
C3 C4 1.424(4) .
C3 H3 0.9500 .
C4 C5 1.404(4) .
C4 C13 1.421(4) .
C5 C6 1.381(4) .
C5 H5 0.9500 .
C6 C7 1.385(4) .
C6 H6 0.9500 .
C7 C8 1.401(4) .
C7 H7 0.9500 .
C8 C13 1.419(4) .
C8 C9 1.427(4) .
C9 C10 1.354(4) .
C9 H9 0.9500 .
C10 C11 1.437(3) .
C10 H10 0.9500 .
C11 C12 1.442(3) .
C12 C13 1.443(3) .
C14 C15 1.367(4) .
C14 H14 0.9500 .
C15 C16 1.390(4) .
C15 H15 0.9500 .
C16 C17 1.381(4) .
C16 H16 0.9500 .
C17 C18 1.380(4) .
C17 H17 0.9500 .
C18 C19 1.478(3) .
C19 C20 1.385(3) .
C20 C21 1.384(4) .
C20 H20 0.9500 .
C21 C22 1.375(4) .
C21 H21 0.9500 .
C22 C23 1.373(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.373(4) .
C24 H24 0.9500 .
C25 C26 1.381(4) .
C25 H25 0.9500 .
C26 C27 1.380(4) .
C26 H26 0.9500 .
C27 C28 1.383(4) .
C27 H27 0.9500 .
C28 C29 1.476(3) .
C29 C30 1.389(4) .
C30 C31 1.386(4) .
C30 H30 0.9500 .
C31 C32 1.387(4) .
C31 H31 0.9500 .
C32 C33 1.359(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C111 C222 1.358(5) .
C111 C333 1.418(5) 2
C111 H111 0.9500 .
C222 C333 1.366(5) .
C222 H222 0.9500 .
C333 C111 1.418(5) 2
C333 H333 0.9500 .
C444 C555 1.359(4) .
C444 C666 1.384(4) 2_767
C444 H444 0.9500 .
C555 C666 1.393(5) .
C555 H555 0.9500 .
C666 C444 1.384(4) 2_767
C666 H666 0.9500 .
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_4
N2 Ru1 O1 C1 61.1(6) . .
N3 Ru1 O1 C1 -178.8(2) . .
N1 Ru1 O1 C1 83.1(2) . .
O2 Ru1 O1 C1 -3.9(2) . .
N4 Ru1 O1 C1 -99.4(2) . .
N2 Ru1 O2 C11 -167.29(19) . .
N3 Ru1 O2 C11 80.9(8) . .
O1 Ru1 O2 C11 6.63(19) . .
N1 Ru1 O2 C11 -87.99(19) . .
N4 Ru1 O2 C11 91.93(19) . .
N2 Ru1 N1 C14 -176.7(2) . .
N3 Ru1 N1 C14 -82.6(2) . .
O1 Ru1 N1 C14 5.8(2) . .
O2 Ru1 N1 C14 96.4(2) . .
N4 Ru1 N1 C14 -81.7(17) . .
N2 Ru1 N1 C18 6.46(16) . .
N3 Ru1 N1 C18 100.55(17) . .
O1 Ru1 N1 C18 -171.00(16) . .
O2 Ru1 N1 C18 -80.47(16) . .
N4 Ru1 N1 C18 101.5(17) . .
N3 Ru1 N2 C23 82.45(19) . .
O1 Ru1 N2 C23 -157.9(5) . .
N1 Ru1 N2 C23 179.9(2) . .
O2 Ru1 N2 C23 -92.66(19) . .
N4 Ru1 N2 C23 2.3(2) . .
N3 Ru1 N2 C19 -104.02(17) . .
O1 Ru1 N2 C19 15.6(6) . .
N1 Ru1 N2 C19 -6.62(16) . .
O2 Ru1 N2 C19 80.87(16) . .
N4 Ru1 N2 C19 175.85(16) . .
N2 Ru1 N3 C24 71.7(2) . .
O1 Ru1 N3 C24 -102.50(19) . .
N1 Ru1 N3 C24 -8.1(2) . .
O2 Ru1 N3 C24 -176.9(6) . .
N4 Ru1 N3 C24 171.9(2) . .
N2 Ru1 N3 C28 -111.47(16) . .
O1 Ru1 N3 C28 74.35(16) . .
N1 Ru1 N3 C28 168.74(16) . .
O2 Ru1 N3 C28 -0.1(8) . .
N4 Ru1 N3 C28 -11.22(16) . .
N2 Ru1 N4 C33 -80.8(2) . .
N3 Ru1 N4 C33 -174.5(2) . .
O1 Ru1 N4 C33 96.9(2) . .
N1 Ru1 N4 C33 -175.4(16) . .
O2 Ru1 N4 C33 6.6(2) . .
N2 Ru1 N4 C29 106.38(17) . .
N3 Ru1 N4 C29 12.76(16) . .
O1 Ru1 N4 C29 -75.89(17) . .
N1 Ru1 N4 C29 11.8(18) . .
O2 Ru1 N4 C29 -166.22(16) . .
Ru1 O1 C1 C12 0.5(3) . .
Ru1 O1 C1 C2 -178.06(15) . .
O1 C1 C2 C3 178.7(2) . .
C12 C1 C2 C3 0.0(4) . .
C1 C2 C3 C4 -1.2(4) . .
C2 C3 C4 C5 -178.0(3) . .
C2 C3 C4 C13 1.3(4) . .
C13 C4 C5 C6 -0.5(4) . .
C3 C4 C5 C6 178.8(3) . .
C4 C5 C6 C7 0.5(4) . .
C5 C6 C7 C8 0.4(4) . .
C6 C7 C8 C13 -1.4(4) . .
C6 C7 C8 C9 180.0(2) . .
C7 C8 C9 C10 179.4(2) . .
C13 C8 C9 C10 0.8(4) . .
C8 C9 C10 C11 -1.2(4) . .
Ru1 O2 C11 C12 -6.3(3) . .
Ru1 O2 C11 C10 173.69(15) . .
C9 C10 C11 O2 -179.5(2) . .
C9 C10 C11 C12 0.5(4) . .
O2 C11 C12 C1 1.0(4) . .
C10 C11 C12 C1 -179.0(2) . .
O2 C11 C12 C13 -179.4(2) . .
C10 C11 C12 C13 0.6(3) . .
O1 C1 C12 C11 2.2(4) . .
C2 C1 C12 C11 -179.3(2) . .
O1 C1 C12 C13 -177.4(2) . .
C2 C1 C12 C13 1.1(3) . .
C7 C8 C13 C4 1.4(4) . .
C9 C8 C13 C4 -179.9(2) . .
C7 C8 C13 C12 -178.3(2) . .
C9 C8 C13 C12 0.4(3) . .
C5 C4 C13 C8 -0.5(4) . .
C3 C4 C13 C8 -179.8(2) . .
C5 C4 C13 C12 179.2(2) . .
C3 C4 C13 C12 -0.1(4) . .
C11 C12 C13 C8 -1.0(3) . .
C1 C12 C13 C8 178.6(2) . .
C11 C12 C13 C4 179.3(2) . .
C1 C12 C13 C4 -1.1(3) . .
C18 N1 C14 C15 1.5(4) . .
Ru1 N1 C14 C15 -175.27(19) . .
N1 C14 C15 C16 -0.1(4) . .
C14 C15 C16 C17 -0.8(4) . .
C15 C16 C17 C18 0.4(4) . .
C14 N1 C18 C17 -2.0(3) . .
Ru1 N1 C18 C17 175.14(18) . .
C14 N1 C18 C19 177.6(2) . .
Ru1 N1 C18 C19 -5.3(2) . .
C16 C17 C18 N1 1.1(4) . .
C16 C17 C18 C19 -178.5(2) . .
C23 N2 C19 C20 -0.8(3) . .
Ru1 N2 C19 C20 -174.88(18) . .
C23 N2 C19 C18 179.84(19) . .
Ru1 N2 C19 C18 5.8(2) . .
N1 C18 C19 N2 -0.3(3) . .
C17 C18 C19 N2 179.3(2) . .
N1 C18 C19 C20 -179.6(2) . .
C17 C18 C19 C20 -0.1(4) . .
N2 C19 C20 C21 1.2(4) . .
C18 C19 C20 C21 -179.5(2) . .
C19 C20 C21 C22 -1.1(4) . .
C20 C21 C22 C23 0.5(4) . .
C19 N2 C23 C22 0.2(3) . .
Ru1 N2 C23 C22 173.68(18) . .
C21 C22 C23 N2 -0.1(4) . .
C28 N3 C24 C25 -1.7(3) . .
Ru1 N3 C24 C25 175.05(19) . .
N3 C24 C25 C26 0.6(4) . .
C24 C25 C26 C27 0.5(4) . .
C25 C26 C27 C28 -0.2(4) . .
C24 N3 C28 C27 1.9(3) . .
Ru1 N3 C28 C27 -175.20(18) . .
C24 N3 C28 C29 -174.8(2) . .
Ru1 N3 C28 C29 8.1(2) . .
C26 C27 C28 N3 -1.0(4) . .
C26 C27 C28 C29 175.4(2) . .
C33 N4 C29 C30 -3.6(3) . .
Ru1 N4 C29 C30 169.84(19) . .
C33 N4 C29 C28 174.4(2) . .
Ru1 N4 C29 C28 -12.1(2) . .
N3 C28 C29 N4 2.7(3) . .
C27 C28 C29 N4 -173.9(2) . .
N3 C28 C29 C30 -179.3(2) . .
C27 C28 C29 C30 4.1(4) . .
N4 C29 C30 C31 0.8(4) . .
C28 C29 C30 C31 -177.1(2) . .
C29 C30 C31 C32 2.2(4) . .
C30 C31 C32 C33 -2.4(4) . .
C29 N4 C33 C32 3.5(4) . .
Ru1 N4 C33 C32 -169.1(2) . .
C31 C32 C33 N4 -0.5(4) . .
C333 C111 C222 C333 0.5(6) 2 .
C111 C222 C333 C111 -0.5(6) . 2
C666 C444 C555 C666 0.1(5) 2_767 .
C444 C555 C666 C444 -0.1(5) . 2_767
