#------------------------------------------------------------------------------
#$Date: 2020-10-06 15:01:58 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559273.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_1559273
loop_
_publ_author_name
'MITSUHASHI, Ryoji'
'MIKURIYA, Masahiro'
_publ_section_title
;
 Synthesis and Crystal Structure of
 Tris[2-(2-imidazolinyl)phenolato]ruthenium(III)
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              33
_journal_page_last               34
_journal_paper_doi               10.2116/xraystruct.36.33
_journal_volume                  36
_journal_year                    2020
_chemical_formula_moiety         'C27 H27 N6 O3 Ru, C3 H7 N O'
_chemical_formula_sum            'C30 H34 N7 O4 Ru'
_chemical_formula_weight         657.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.904(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2053(18)
_cell_length_b                   33.277(6)
_cell_length_c                   8.8733(15)
_cell_measurement_reflns_used    1069
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.27
_cell_volume                     2754.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.183
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4208
_reflns_number_total             6316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            36_33_1.txt
_cod_data_source_block           1101181m_0ma
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559273
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.39527(4) 0.39400(2) 0.31405(5) 0.01821(13) Uani 1 1 d . . . . .
O1 O 0.5313(4) 0.36405(11) 0.2424(4) 0.0253(9) Uani 1 1 d . . . . .
C1 C 0.4995(6) 0.34444(17) 0.1031(6) 0.0239(12) Uani 1 1 d . . . . .
C2 C 0.5980(6) 0.31524(17) 0.0980(7) 0.0261(13) Uani 1 1 d . . . . .
H2 H 0.6829 0.3107 0.1941 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5750(6) 0.29328(17) -0.0410(7) 0.0284(14) Uani 1 1 d . . . . .
H3 H 0.6422 0.2733 -0.0392 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4534(6) 0.30013(18) -0.1850(8) 0.0328(14) Uani 1 1 d . . . . .
H4 H 0.4390 0.2857 -0.2828 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3547(6) 0.32796(18) -0.1840(7) 0.0298(14) Uani 1 1 d . . . . .
H5 H 0.2708 0.3320 -0.2819 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3735(6) 0.35088(17) -0.0422(6) 0.0238(12) Uani 1 1 d . . . . .
C7 C 0.2676(6) 0.38108(17) -0.0531(7) 0.0234(12) Uani 1 1 d . . . . .
N1 N 0.1551(5) 0.39013(16) -0.1991(6) 0.0295(12) Uani 1 1 d . . . . .
H1 H 0.167(7) 0.393(2) -0.286(9) 0.06(2) Uiso 1 1 d . . . . .
C8 C 0.0820(6) 0.42604(19) -0.1742(7) 0.0310(14) Uani 1 1 d . . . . .
H8 H -0.0235 0.4233 -0.2288 0.037 Uiso 1 1 calc R U . . .
H8A H 0.1119 0.4506 -0.2146 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1347(6) 0.42614(17) 0.0125(6) 0.0249(13) Uani 1 1 d . . . . .
H9 H 0.1583 0.4538 0.0563 0.030 Uiso 1 1 calc R U . . .
H9A H 0.0607 0.4151 0.0462 0.030 Uiso 1 1 calc R U . . .
N2 N 0.2634(5) 0.40069(13) 0.0733(5) 0.0229(11) Uani 1 1 d . . . . .
O2 O 0.2639(4) 0.42698(11) 0.3829(4) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.1398(5) 0.41465(16) 0.3855(6) 0.0189(11) Uani 1 1 d . . . . .
C11 C 0.0464(5) 0.44522(16) 0.3975(6) 0.0207(12) Uani 1 1 d . . . . .
H11 H 0.0741 0.4726 0.4026 0.025 Uiso 1 1 calc R U . . .
C12 C -0.0833(5) 0.43560(18) 0.4019(6) 0.0244(13) Uani 1 1 d . . . . .
H12 H -0.1431 0.4564 0.4118 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1276(6) 0.39584(18) 0.3920(6) 0.0257(13) Uani 1 1 d . . . . .
H13 H -0.2182 0.3894 0.3922 0.031 Uiso 1 1 calc R U . . .
C14 C -0.0389(6) 0.36627(17) 0.3820(6) 0.0243(12) Uani 1 1 d . . . . .
H14 H -0.0688 0.3391 0.3768 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0957(5) 0.37466(17) 0.3790(6) 0.0199(12) Uani 1 1 d . . . . .
C16 C 0.1830(6) 0.34039(15) 0.3685(6) 0.0200(12) Uani 1 1 d . . . . .
N3 N 0.1584(5) 0.30230(15) 0.4067(6) 0.0284(12) Uani 1 1 d . . . . .
H3A H 0.075(6) 0.2976(16) 0.392(6) 0.020(16) Uiso 1 1 d . . . . .
C17 C 0.2444(6) 0.27457(17) 0.3591(7) 0.0282(13) Uani 1 1 d . . . . .
H17 H 0.1871 0.2615 0.2524 0.034 Uiso 1 1 calc R U . . .
H17A H 0.2886 0.2537 0.4443 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3569(6) 0.30253(17) 0.3453(7) 0.0295(14) Uani 1 1 d . . . . .
H18 H 0.4475 0.3009 0.4452 0.035 Uiso 1 1 calc R U . . .
H18A H 0.3764 0.2957 0.2478 0.035 Uiso 1 1 calc R U . . .
N4 N 0.2933(5) 0.34300(13) 0.3282(5) 0.0200(10) Uani 1 1 d . . . . .
O3 O 0.5235(4) 0.38457(11) 0.5506(4) 0.0229(9) Uani 1 1 d . . . . .
C19 C 0.5989(5) 0.41169(16) 0.6587(6) 0.0199(12) Uani 1 1 d . . . . .
C20 C 0.6493(5) 0.40075(17) 0.8267(6) 0.0222(12) Uani 1 1 d . . . . .
H20 H 0.6203 0.3757 0.8541 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7386(5) 0.42489(17) 0.9523(6) 0.0232(12) Uani 1 1 d . . . . .
H21 H 0.7716 0.4161 1.0635 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7801(6) 0.46184(17) 0.9161(6) 0.0237(12) Uani 1 1 d . . . . .
H22 H 0.8419 0.4787 1.0017 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7300(5) 0.47396(16) 0.7528(6) 0.0186(11) Uani 1 1 d . . . . .
H23 H 0.7590 0.4994 0.7286 0.022 Uiso 1 1 calc R U . . .
C24 C 0.6381(5) 0.45017(15) 0.6213(6) 0.0160(11) Uani 1 1 d . . . . .
C25 C 0.5951(5) 0.46435(15) 0.4520(6) 0.0173(11) Uani 1 1 d . . . . .
N5 N 0.6560(5) 0.49822(14) 0.4186(6) 0.0210(10) Uani 1 1 d . . . . .
C26 C 0.5955(5) 0.50458(16) 0.2409(6) 0.0208(12) Uani 1 1 d . . . . .
H26 H 0.6717 0.5077 0.1996 0.025 Uiso 1 1 calc R U . . .
H26A H 0.5324 0.5285 0.2094 0.025 Uiso 1 1 calc R U . . .
C27 C 0.5099(6) 0.46571(17) 0.1760(6) 0.0224(12) Uani 1 1 d . . . . .
H27 H 0.4109 0.4719 0.0969 0.027 Uiso 1 1 calc R U . . .
H27A H 0.5564 0.4487 0.1203 0.027 Uiso 1 1 calc R U . . .
N6 N 0.5088(4) 0.44542(13) 0.3210(5) 0.0204(10) Uani 1 1 d . . . . .
C28 C -0.1205(7) 0.23800(19) 0.3140(8) 0.0359(15) Uani 1 1 d . . . . .
H28 H -0.1550 0.2499 0.2076 0.043 Uiso 1 1 calc R U . . .
O4 O -0.0799(5) 0.26105(13) 0.4316(6) 0.0435(12) Uani 1 1 d . . . . .
N7 N -0.1215(5) 0.19824(14) 0.3190(6) 0.0272(11) Uani 1 1 d . . . . .
C29 C -0.1767(7) 0.1744(2) 0.1699(7) 0.0436(18) Uani 1 1 d . . . . .
H29 H -0.2661 0.1614 0.1592 0.065 Uiso 1 1 calc R U . . .
H29A H -0.1061 0.1539 0.1750 0.065 Uiso 1 1 calc R U . . .
H29B H -0.1952 0.1919 0.0745 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0656(7) 0.17821(19) 0.4749(7) 0.0400(16) Uani 1 1 d . . . . .
H30 H -0.0297 0.1982 0.5635 0.060 Uiso 1 1 calc R U . . .
H30A H 0.0129 0.1604 0.4811 0.060 Uiso 1 1 calc R U . . .
H30B H -0.1417 0.1623 0.4869 0.060 Uiso 1 1 calc R U . . .
H5A H 0.671(6) 0.5187(17) 0.479(7) 0.023(16) Uiso 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'
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
O3 Ru1 O1 90.68(14) . . ?
O3 Ru1 O2 90.02(14) . . ?
O1 Ru1 O2 176.64(15) . . ?
O3 Ru1 N4 86.41(16) . . ?
O1 Ru1 N4 92.43(16) . . ?
O2 Ru1 N4 90.90(16) . . ?
O3 Ru1 N2 177.25(17) . . ?
O1 Ru1 N2 88.28(16) . . ?
O2 Ru1 N2 91.17(16) . . ?
N4 Ru1 N2 91.09(17) . . ?
O3 Ru1 N6 88.73(15) . . ?
O1 Ru1 N6 88.23(16) . . ?
O2 Ru1 N6 88.49(15) . . ?
N4 Ru1 N6 175.10(16) . . ?
N2 Ru1 N6 93.78(17) . . ?
C1 O1 Ru1 127.1(3) . . ?
O1 C1 C2 117.6(5) . . ?
O1 C1 C6 124.4(5) . . ?
C2 C1 C6 118.0(5) . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 122.3(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.2(5) . . ?
C5 C6 C7 119.0(5) . . ?
C1 C6 C7 122.8(5) . . ?
N2 C7 N1 113.1(5) . . ?
N2 C7 C6 124.7(5) . . ?
N1 C7 C6 122.1(5) . . ?
C7 N1 C8 108.5(5) . . ?
C7 N1 H1 121(5) . . ?
C8 N1 H1 109(5) . . ?
N1 C8 C9 100.9(5) . . ?
N1 C8 H8 111.6 . . ?
C9 C8 H8 111.6 . . ?
N1 C8 H8A 111.6 . . ?
C9 C8 H8A 111.6 . . ?
H8 C8 H8A 109.4 . . ?
N2 C9 C8 105.5(4) . . ?
N2 C9 H9 110.6 . . ?
C8 C9 H9 110.6 . . ?
N2 C9 H9A 110.6 . . ?
C8 C9 H9A 110.6 . . ?
H9 C9 H9A 108.8 . . ?
C7 N2 C9 107.8(4) . . ?
C7 N2 Ru1 127.5(4) . . ?
C9 N2 Ru1 124.4(3) . . ?
C10 O2 Ru1 126.1(3) . . ?
O2 C10 C15 125.5(5) . . ?
O2 C10 C11 116.6(5) . . ?
C15 C10 C11 117.9(5) . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 122.3(5) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C10 C15 C14 119.1(5) . . ?
C10 C15 C16 123.1(5) . . ?
C14 C15 C16 117.8(5) . . ?
N4 C16 N3 113.2(5) . . ?
N4 C16 C15 124.9(5) . . ?
N3 C16 C15 121.8(5) . . ?
C16 N3 C17 109.0(5) . . ?
C16 N3 H3A 115(4) . . ?
C17 N3 H3A 123(4) . . ?
N3 C17 C18 101.5(5) . . ?
N3 C17 H17 111.5 . . ?
C18 C17 H17 111.5 . . ?
N3 C17 H17A 111.5 . . ?
C18 C17 H17A 111.5 . . ?
H17 C17 H17A 109.3 . . ?
N4 C18 C17 104.6(4) . . ?
N4 C18 H18 110.8 . . ?
C17 C18 H18 110.8 . . ?
N4 C18 H18A 110.8 . . ?
C17 C18 H18A 110.8 . . ?
H18 C18 H18A 108.9 . . ?
C16 N4 C18 107.5(4) . . ?
C16 N4 Ru1 126.3(4) . . ?
C18 N4 Ru1 123.8(3) . . ?
C19 O3 Ru1 126.8(3) . . ?
O3 C19 C20 116.6(5) . . ?
O3 C19 C24 125.8(5) . . ?
C20 C19 C24 117.5(5) . . ?
C21 C20 C19 122.8(5) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 122.8(5) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C19 118.0(5) . . ?
C23 C24 C25 119.5(5) . . ?
C19 C24 C25 122.4(5) . . ?
N6 C25 N5 113.9(5) . . ?
N6 C25 C24 125.0(5) . . ?
N5 C25 C24 120.8(5) . . ?
C25 N5 C26 108.8(4) . . ?
C25 N5 H5A 120(4) . . ?
C26 N5 H5A 117(4) . . ?
N5 C26 C27 102.1(4) . . ?
N5 C26 H26 111.3 . . ?
C27 C26 H26 111.3 . . ?
N5 C26 H26A 111.3 . . ?
C27 C26 H26A 111.3 . . ?
H26 C26 H26A 109.2 . . ?
N6 C27 C26 105.4(4) . . ?
N6 C27 H27 110.7 . . ?
C26 C27 H27 110.7 . . ?
N6 C27 H27A 110.7 . . ?
C26 C27 H27A 110.7 . . ?
H27 C27 H27A 108.8 . . ?
C25 N6 C27 108.7(4) . . ?
C25 N6 Ru1 126.8(3) . . ?
C27 N6 Ru1 124.5(3) . . ?
O4 C28 N7 127.0(6) . . ?
O4 C28 H28 116.5 . . ?
N7 C28 H28 116.5 . . ?
C28 N7 C30 119.5(5) . . ?
C28 N7 C29 121.5(5) . . ?
C30 N7 C29 119.0(5) . . ?
N7 C29 H29 109.5 . . ?
N7 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C30 H30 109.5 . . ?
N7 C30 H30A 109.5 . . ?
H30 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
H30 C30 H30B 109.5 . . ?
H30A C30 H30B 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 O3 1.998(4) . ?
Ru1 O1 2.010(3) . ?
Ru1 O2 2.010(3) . ?
Ru1 N4 2.021(4) . ?
Ru1 N2 2.023(4) . ?
Ru1 N6 2.053(4) . ?
O1 C1 1.317(6) . ?
C1 C2 1.412(7) . ?
C1 C6 1.421(7) . ?
C2 C3 1.370(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.450(7) . ?
C7 N2 1.313(7) . ?
C7 N1 1.372(7) . ?
N1 C8 1.472(7) . ?
N1 H1 0.83(7) . ?
C8 C9 1.520(7) . ?
C8 H8 0.9900 . ?
C8 H8A 0.9900 . ?
C9 N2 1.469(7) . ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
O2 C10 1.340(6) . ?
C10 C15 1.399(7) . ?
C10 C11 1.427(7) . ?
C11 C12 1.377(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.473(7) . ?
C16 N4 1.314(6) . ?
C16 N3 1.362(7) . ?
N3 C17 1.450(7) . ?
N3 H3A 0.82(5) . ?
C17 C18 1.520(8) . ?
C17 H17 0.9900 . ?
C17 H17A 0.9900 . ?
C18 N4 1.476(7) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
O3 C19 1.314(6) . ?
C19 C20 1.414(7) . ?
C19 C24 1.420(7) . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.462(7) . ?
C25 N6 1.302(6) . ?
C25 N5 1.376(6) . ?
N5 C26 1.457(6) . ?
N5 H5A 0.84(5) . ?
C26 C27 1.537(7) . ?
C26 H26 0.9900 . ?
C26 H26A 0.9900 . ?
C27 N6 1.457(6) . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C28 O4 1.224(7) . ?
C28 N7 1.324(7) . ?
C28 H28 0.9500 . ?
N7 C30 1.429(7) . ?
N7 C29 1.446(7) . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O4 0.82(5) 2.13(5) 2.877(7) 151(5) .
C29 H29 O3 0.98 2.49 3.422(7) 158.9 4_465
C29 H29B O4 0.98 2.58 3.428(8) 144.9 4_565
N5 H5A O2 0.84(5) 2.13(6) 2.966(6) 170(5) 3_666
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
Ru1 O1 C1 C2 -159.9(4) . . . . ?
Ru1 O1 C1 C6 20.5(8) . . . . ?
O1 C1 C2 C3 -179.9(5) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
C1 C2 C3 C4 1.8(9) . . . . ?
C2 C3 C4 C5 -2.4(9) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C4 C5 C6 C1 0.0(8) . . . . ?
C4 C5 C6 C7 177.1(5) . . . . ?
O1 C1 C6 C5 179.0(5) . . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
O1 C1 C6 C7 1.9(9) . . . . ?
C2 C1 C6 C7 -177.7(5) . . . . ?
C5 C6 C7 N2 171.3(5) . . . . ?
C1 C6 C7 N2 -11.7(9) . . . . ?
C5 C6 C7 N1 -4.7(8) . . . . ?
C1 C6 C7 N1 172.4(5) . . . . ?
N2 C7 N1 C8 12.8(7) . . . . ?
C6 C7 N1 C8 -170.8(5) . . . . ?
C7 N1 C8 C9 -19.2(6) . . . . ?
N1 C8 C9 N2 18.9(6) . . . . ?
N1 C7 N2 C9 0.4(6) . . . . ?
C6 C7 N2 C9 -175.8(5) . . . . ?
N1 C7 N2 Ru1 174.5(4) . . . . ?
C6 C7 N2 Ru1 -1.8(8) . . . . ?
C8 C9 N2 C7 -12.9(6) . . . . ?
C8 C9 N2 Ru1 172.9(3) . . . . ?
Ru1 O2 C10 C15 16.2(7) . . . . ?
Ru1 O2 C10 C11 -164.5(3) . . . . ?
O2 C10 C11 C12 -179.7(4) . . . . ?
C15 C10 C11 C12 -0.3(7) . . . . ?
C10 C11 C12 C13 -1.0(8) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C12 C13 C14 C15 -0.9(8) . . . . ?
O2 C10 C15 C14 -179.7(4) . . . . ?
C11 C10 C15 C14 1.0(7) . . . . ?
O2 C10 C15 C16 0.0(8) . . . . ?
C11 C10 C15 C16 -179.3(4) . . . . ?
C13 C14 C15 C10 -0.5(8) . . . . ?
C13 C14 C15 C16 179.8(5) . . . . ?
C10 C15 C16 N4 -15.7(8) . . . . ?
C14 C15 C16 N4 164.1(5) . . . . ?
C10 C15 C16 N3 161.9(5) . . . . ?
C14 C15 C16 N3 -18.4(7) . . . . ?
N4 C16 N3 C17 -11.5(6) . . . . ?
C15 C16 N3 C17 170.7(5) . . . . ?
C16 N3 C17 C18 18.9(6) . . . . ?
N3 C17 C18 N4 -19.4(5) . . . . ?
N3 C16 N4 C18 -2.2(6) . . . . ?
C15 C16 N4 C18 175.6(5) . . . . ?
N3 C16 N4 Ru1 -165.0(4) . . . . ?
C15 C16 N4 Ru1 12.8(7) . . . . ?
C17 C18 N4 C16 14.0(6) . . . . ?
C17 C18 N4 Ru1 177.4(3) . . . . ?
Ru1 O3 C19 C20 162.8(3) . . . . ?
Ru1 O3 C19 C24 -19.7(7) . . . . ?
O3 C19 C20 C21 174.8(5) . . . . ?
C24 C19 C20 C21 -3.0(8) . . . . ?
C19 C20 C21 C22 1.3(8) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C21 C22 C23 C24 0.1(8) . . . . ?
C22 C23 C24 C19 -1.8(7) . . . . ?
C22 C23 C24 C25 -177.3(5) . . . . ?
O3 C19 C24 C23 -174.4(5) . . . . ?
C20 C19 C24 C23 3.1(7) . . . . ?
O3 C19 C24 C25 1.0(8) . . . . ?
C20 C19 C24 C25 178.5(4) . . . . ?
C23 C24 C25 N6 -178.6(5) . . . . ?
C19 C24 C25 N6 6.0(8) . . . . ?
C23 C24 C25 N5 7.6(7) . . . . ?
C19 C24 C25 N5 -167.8(5) . . . . ?
N6 C25 N5 C26 4.3(6) . . . . ?
C24 C25 N5 C26 178.7(4) . . . . ?
C25 N5 C26 C27 -8.9(5) . . . . ?
N5 C26 C27 N6 10.2(5) . . . . ?
N5 C25 N6 C27 2.9(6) . . . . ?
C24 C25 N6 C27 -171.3(4) . . . . ?
N5 C25 N6 Ru1 -179.7(3) . . . . ?
C24 C25 N6 Ru1 6.1(7) . . . . ?
C26 C27 N6 C25 -8.4(5) . . . . ?
C26 C27 N6 Ru1 174.2(3) . . . . ?
O4 C28 N7 C30 -2.6(10) . . . . ?
O4 C28 N7 C29 178.1(6) . . . . ?
