#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/34/4303405.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_4303405
loop_
_publ_author_name
'Dipanwita Das'
'Tapan Kumar Mondal'
'Shaikh M. Mobin'
'Goutam Kumar Lahiri'
_publ_section_title
;
Sensitive Valence Structures of [(pap)2Ru(Q)]n (n= +2, +1, 0, -1, -2)
with Two Different Redox Noninnocent Ligands, Q =
3,5-Di-tert-butyl-N-aryl-1,2-benzoquinonemonoimine and pap =
2-Phenylazopyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9800
_journal_page_last               9810
_journal_paper_doi               10.1021/ic901343j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C49 H51 Cl N7 O5 Ru'
_chemical_formula_weight         954.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.47(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.744(8)
_cell_length_b                   19.608(10)
_cell_length_c                   19.557(9)
_cell_measurement_reflns_used    5332
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4707
_cell_measurement_theta_min      2.9050
_cell_volume                     4397(4)
_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  0.1045
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.9029
_exptl_absorpt_correction_T_min  0.8592
_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    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                4704
_reflns_number_total             7727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901343j_si_001.cif
_cod_data_source_block           2+
_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      'P 21/n'
_cod_database_code               4303405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ru1 Ru 1.13292(3) 0.453909(15) 0.761863(16) 0.02258(9) Uani 1 1 d . . .
Cl1 Cl 1.04086(12) 0.28765(7) 0.49211(7) 0.0622(4) Uani 1 1 d . . .
O1 O 0.9813(2) 0.42754(11) 0.78488(13) 0.0248(6) Uani 1 1 d . . .
N1 N 1.1310(3) 0.35311(14) 0.74520(14) 0.0230(7) Uani 1 1 d . . .
N2 N 1.2311(3) 0.43543(14) 0.85590(16) 0.0278(8) Uani 1 1 d . . .
N3 N 1.3778(3) 0.45199(16) 0.79701(16) 0.0295(7) Uani 1 1 d . . .
N4 N 1.2901(3) 0.46951(14) 0.74937(15) 0.0237(7) Uani 1 1 d . . .
N5 N 1.0317(3) 0.47757(15) 0.66889(15) 0.0233(7) Uani 1 1 d . . .
N6 N 0.9996(3) 0.57291(14) 0.73153(17) 0.0259(8) Uani 1 1 d . . .
N7 N 1.0852(2) 0.54714(15) 0.77472(15) 0.0220(6) Uani 1 1 d . . .
C1 C 0.9517(3) 0.36500(17) 0.77134(18) 0.0202(8) Uani 1 1 d . . .
C2 C 0.8447(3) 0.33884(18) 0.77869(18) 0.0242(9) Uani 1 1 d . . .
C3 C 0.8247(3) 0.27196(19) 0.76332(19) 0.0287(9) Uani 1 1 d . . .
H3 H 0.7516 0.2534 0.7670 0.034 Uiso 1 1 calc R . .
C4 C 0.9057(3) 0.22837(18) 0.74224(19) 0.0256(9) Uani 1 1 d . . .
C5 C 1.0076(3) 0.25410(18) 0.73561(19) 0.0247(9) Uani 1 1 d . . .
H5 H 1.0631 0.2257 0.7206 0.030 Uiso 1 1 calc R . .
C6 C 1.0332(3) 0.32251(18) 0.75056(19) 0.0228(9) Uani 1 1 d . . .
C7 C 0.7566(3) 0.38404(19) 0.8005(2) 0.0312(10) Uani 1 1 d . . .
C8 C 0.8066(4) 0.4157(2) 0.8707(2) 0.0546(14) Uani 1 1 d . . .
H8A H 0.8298 0.3796 0.9056 0.082 Uiso 1 1 calc R . .
H8B H 0.7476 0.4448 0.8846 0.082 Uiso 1 1 calc R . .
H8C H 0.8748 0.4433 0.8675 0.082 Uiso 1 1 calc R . .
C9 C 0.7209(4) 0.4396(2) 0.7469(2) 0.0462(12) Uani 1 1 d . . .
H9A H 0.7886 0.4683 0.7452 0.069 Uiso 1 1 calc R . .
H9B H 0.6597 0.4676 0.7599 0.069 Uiso 1 1 calc R . .
H9C H 0.6914 0.4191 0.7008 0.069 Uiso 1 1 calc R . .
C10 C 0.6467(4) 0.3459(2) 0.8049(3) 0.0557(14) Uani 1 1 d . . .
H10A H 0.6171 0.3219 0.7606 0.084 Uiso 1 1 calc R . .
H10B H 0.5878 0.3782 0.8136 0.084 Uiso 1 1 calc R . .
H10C H 0.6640 0.3127 0.8432 0.084 Uiso 1 1 calc R . .
C11 C 0.8716(4) 0.15556(19) 0.7261(2) 0.0336(10) Uani 1 1 d . . .
C12 C 0.7699(4) 0.1525(2) 0.6643(3) 0.0648(16) Uani 1 1 d . . .
H12A H 0.7034 0.1769 0.6755 0.097 Uiso 1 1 calc R . .
H12B H 0.7484 0.1048 0.6536 0.097 Uiso 1 1 calc R . .
H12C H 0.7917 0.1738 0.6237 0.097 Uiso 1 1 calc R . .
C13 C 0.8400(5) 0.1241(2) 0.7885(3) 0.0712(18) Uani 1 1 d . . .
H13A H 0.9075 0.1254 0.8280 0.107 Uiso 1 1 calc R . .
H13B H 0.8163 0.0766 0.7781 0.107 Uiso 1 1 calc R . .
H13C H 0.7753 0.1495 0.8007 0.107 Uiso 1 1 calc R . .
C14 C 0.9691(4) 0.1154(2) 0.7081(3) 0.0504(13) Uani 1 1 d . . .
H14A H 0.9898 0.1348 0.6662 0.076 Uiso 1 1 calc R . .
H14B H 0.9445 0.0679 0.6989 0.076 Uiso 1 1 calc R . .
H14C H 1.0370 0.1171 0.7473 0.076 Uiso 1 1 calc R . .
C15 C 1.2293(3) 0.31290(17) 0.74204(19) 0.0214(8) Uani 1 1 d . . .
C16 C 1.2747(3) 0.31446(18) 0.6843(2) 0.0285(9) Uani 1 1 d . . .
H16 H 1.2400 0.3417 0.6451 0.034 Uiso 1 1 calc R . .
C17 C 1.3707(3) 0.27642(19) 0.6832(2) 0.0324(10) Uani 1 1 d . . .
H17 H 1.4030 0.2769 0.6427 0.039 Uiso 1 1 calc R . .
C18 C 1.4211(3) 0.23800(19) 0.7384(2) 0.0320(10) Uani 1 1 d . . .
H18 H 1.4889 0.2121 0.7369 0.038 Uiso 1 1 calc R . .
C19 C 1.3757(4) 0.23631(19) 0.7954(2) 0.0345(10) Uani 1 1 d . . .
H19 H 1.4110 0.2092 0.8345 0.041 Uiso 1 1 calc R . .
C20 C 1.2792(4) 0.27335(19) 0.7974(2) 0.0315(10) Uani 1 1 d . . .
H20 H 1.2462 0.2717 0.8377 0.038 Uiso 1 1 calc R . .
C21 C 1.1971(4) 0.4217(2) 0.9139(2) 0.0390(11) Uani 1 1 d . . .
H21 H 1.1165 0.4246 0.9145 0.047 Uiso 1 1 calc R . .
C22 C 1.2738(4) 0.4035(3) 0.9727(2) 0.0590(15) Uani 1 1 d . . .
H22 H 1.2472 0.3945 1.0144 0.071 Uiso 1 1 calc R . .
C23 C 1.3876(5) 0.3981(3) 0.9728(3) 0.0696(17) Uani 1 1 d . . .
H23 H 1.4411 0.3837 1.0139 0.084 Uiso 1 1 calc R . .
C24 C 1.4260(4) 0.4130(2) 0.9146(2) 0.0503(13) Uani 1 1 d . . .
H24 H 1.5065 0.4104 0.9138 0.060 Uiso 1 1 calc R . .
C25 C 1.3451(4) 0.43205(19) 0.8565(2) 0.0312(10) Uani 1 1 d . . .
C26 C 1.3224(3) 0.49562(18) 0.68993(19) 0.0234(9) Uani 1 1 d . . .
C27 C 1.4114(3) 0.46806(19) 0.6656(2) 0.0331(10) Uani 1 1 d . . .
H27 H 1.4523 0.4297 0.6883 0.040 Uiso 1 1 calc R . .
C28 C 1.4415(4) 0.4955(2) 0.6091(2) 0.0419(11) Uani 1 1 d . . .
H28 H 1.5035 0.4759 0.5915 0.050 Uiso 1 1 calc R . .
C29 C 1.3843(4) 0.5507(2) 0.5769(2) 0.0440(11) Uani 1 1 d . . .
H29 H 1.4068 0.5702 0.5373 0.053 Uiso 1 1 calc R . .
C30 C 1.2951(4) 0.5780(2) 0.6014(2) 0.0385(11) Uani 1 1 d . . .
H30 H 1.2552 0.6169 0.5791 0.046 Uiso 1 1 calc R . .
C31 C 1.2628(3) 0.55053(19) 0.65677(19) 0.0294(9) Uani 1 1 d . . .
H31 H 1.1988 0.5690 0.6731 0.035 Uiso 1 1 calc R . .
C32 C 1.0089(3) 0.44243(19) 0.6102(2) 0.0294(9) Uani 1 1 d . . .
H32 H 1.0502 0.4012 0.6073 0.035 Uiso 1 1 calc R . .
C33 C 0.9279(4) 0.4635(2) 0.5537(2) 0.0401(11) Uani 1 1 d . . .
H33 H 0.9131 0.4370 0.5120 0.048 Uiso 1 1 calc R . .
C34 C 0.8687(4) 0.5217(2) 0.5563(2) 0.0457(12) Uani 1 1 d . . .
H34 H 0.8122 0.5369 0.5169 0.055 Uiso 1 1 calc R . .
C35 C 0.8910(3) 0.5583(2) 0.6164(2) 0.0358(10) Uani 1 1 d . . .
H35 H 0.8506 0.5997 0.6197 0.043 Uiso 1 1 calc R . .
C36 C 0.9717(3) 0.53505(18) 0.67156(19) 0.0247(9) Uani 1 1 d . . .
C37 C 1.1210(3) 0.58473(18) 0.8367(2) 0.0266(9) Uani 1 1 d . . .
C38 C 1.0421(4) 0.60713(19) 0.8724(2) 0.0330(10) Uani 1 1 d . . .
H38 H 0.9615 0.5975 0.8563 0.040 Uiso 1 1 calc R . .
C39 C 1.0801(4) 0.6437(2) 0.9319(2) 0.0453(12) Uani 1 1 d . . .
H39 H 1.0257 0.6592 0.9580 0.054 Uiso 1 1 calc R . .
C40 C 1.1947(4) 0.6581(2) 0.9544(2) 0.0441(12) Uani 1 1 d . . .
H40 H 1.2200 0.6842 0.9958 0.053 Uiso 1 1 calc R . .
C41 C 1.2731(4) 0.6361(2) 0.9185(2) 0.0426(11) Uani 1 1 d . . .
H41 H 1.3533 0.6470 0.9341 0.051 Uiso 1 1 calc R . .
C42 C 1.2369(4) 0.5982(2) 0.8601(2) 0.0351(10) Uani 1 1 d . . .
H42 H 1.2921 0.5809 0.8354 0.042 Uiso 1 1 calc R . .
C111 C 0.6456(6) 0.3036(3) 0.5375(3) 0.0634(16) Uani 1 1 d . . .
C222 C 0.6435(6) 0.2660(3) 0.4778(3) 0.0702(18) Uani 1 1 d . . .
H222 H 0.7134 0.2486 0.4675 0.084 Uiso 1 1 calc R . .
C333 C 0.5407(8) 0.2548(3) 0.4350(3) 0.091(3) Uani 1 1 d . . .
H333 H 0.5389 0.2300 0.3931 0.109 Uiso 1 1 calc R . .
C444 C 0.4420(8) 0.2764(3) 0.4479(3) 0.098(3) Uani 1 1 d . . .
H444 H 0.3711 0.2648 0.4165 0.118 Uiso 1 1 calc R . .
C555 C 0.4387(7) 0.3148(3) 0.5049(3) 0.080(2) Uani 1 1 d . . .
H555 H 0.3678 0.3331 0.5130 0.097 Uiso 1 1 calc R . .
C666 C 0.5446(6) 0.3259(2) 0.5508(3) 0.0602(16) Uani 1 1 d . . .
H666 H 0.5458 0.3501 0.5931 0.072 Uiso 1 1 calc R . .
C777 C 0.7510(6) 0.3215(3) 0.5808(3) 0.104(2) Uani 1 1 d . . .
H77A H 0.7544 0.3036 0.6280 0.156 Uiso 1 1 calc R . .
H77B H 0.7579 0.3713 0.5828 0.156 Uiso 1 1 calc R . .
H77C H 0.8152 0.3023 0.5622 0.156 Uiso 1 1 calc R . .
O111 O 1.0133(4) 0.2539(2) 0.5502(3) 0.1266(19) Uani 1 1 d . . .
O222 O 1.1287(4) 0.3333(2) 0.5209(2) 0.0929(13) Uani 1 1 d . . .
O333 O 1.0779(4) 0.2436(3) 0.4503(2) 0.153(3) Uani 1 1 d . . .
O444 O 0.9455(3) 0.32690(18) 0.45577(17) 0.0779(12) 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
_geom_angle_publ_flag
N4 Ru1 N7 100.17(12) . . ?
N4 Ru1 N2 76.51(13) . . ?
N7 Ru1 N2 100.25(12) . . ?
N4 Ru1 O1 171.65(11) . . ?
N7 Ru1 O1 85.33(11) . . ?
N2 Ru1 O1 96.42(12) . . ?
N4 Ru1 N5 104.14(13) . . ?
N7 Ru1 N5 76.60(12) . . ?
N2 Ru1 N5 176.84(12) . . ?
O1 Ru1 N5 83.17(12) . . ?
N4 Ru1 N1 96.48(12) . . ?
N7 Ru1 N1 162.89(12) . . ?
N2 Ru1 N1 87.38(12) . . ?
O1 Ru1 N1 78.57(11) . . ?
N5 Ru1 N1 95.59(12) . . ?
O333 Cl1 O222 110.9(3) . . ?
O333 Cl1 O111 110.7(4) . . ?
O222 Cl1 O111 104.7(3) . . ?
O333 Cl1 O444 111.9(2) . . ?
O222 Cl1 O444 106.9(3) . . ?
O111 Cl1 O444 111.4(3) . . ?
C1 O1 Ru1 114.6(2) . . ?
C6 N1 C15 118.9(3) . . ?
C6 N1 Ru1 114.5(2) . . ?
C15 N1 Ru1 125.3(2) . . ?
C21 N2 C25 118.3(4) . . ?
C21 N2 Ru1 128.0(3) . . ?
C25 N2 Ru1 113.4(2) . . ?
N4 N3 C25 111.7(3) . . ?
N3 N4 C26 112.6(3) . . ?
N3 N4 Ru1 120.4(2) . . ?
C26 N4 Ru1 126.9(3) . . ?
C32 N5 C36 117.8(3) . . ?
C32 N5 Ru1 129.8(3) . . ?
C36 N5 Ru1 112.0(2) . . ?
N7 N6 C36 111.3(3) . . ?
N6 N7 C37 114.3(3) . . ?
N6 N7 Ru1 119.8(2) . . ?
C37 N7 Ru1 124.4(2) . . ?
O1 C1 C2 122.7(3) . . ?
O1 C1 C6 117.2(3) . . ?
C2 C1 C6 120.1(3) . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 C7 122.7(3) . . ?
C1 C2 C7 120.5(3) . . ?
C2 C3 C4 123.9(4) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 C11 123.1(3) . . ?
C3 C4 C11 118.3(3) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N1 C6 C5 125.0(3) . . ?
N1 C6 C1 114.6(3) . . ?
C5 C6 C1 120.4(3) . . ?
C2 C7 C10 112.0(3) . . ?
C2 C7 C9 109.6(3) . . ?
C10 C7 C9 106.6(4) . . ?
C2 C7 C8 110.3(3) . . ?
C10 C7 C8 108.9(3) . . ?
C9 C7 C8 109.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.4(4) . . ?
C13 C11 C12 110.4(4) . . ?
C14 C11 C12 107.8(4) . . ?
C13 C11 C4 109.1(3) . . ?
C14 C11 C4 111.6(3) . . ?
C12 C11 C4 109.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.0(3) . . ?
C16 C15 N1 119.9(3) . . ?
C20 C15 N1 120.0(3) . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.3(4) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
N2 C21 C22 121.4(4) . . ?
N2 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 H24 121.2 . . ?
N2 C25 C24 122.4(4) . . ?
N2 C25 N3 116.4(4) . . ?
C24 C25 N3 121.1(4) . . ?
C27 C26 C31 120.2(3) . . ?
C27 C26 N4 121.1(3) . . ?
C31 C26 N4 118.7(3) . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 119.7(4) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
N5 C32 C33 121.7(4) . . ?
N5 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 118.6(4) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C36 119.0(4) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
N5 C36 C35 122.5(3) . . ?
N5 C36 N6 117.5(3) . . ?
C35 C36 N6 119.9(3) . . ?
C38 C37 C42 120.7(4) . . ?
C38 C37 N7 120.5(4) . . ?
C42 C37 N7 118.8(3) . . ?
C37 C38 C39 118.7(4) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C38 C39 C40 120.6(4) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.5(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 119.8(4) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C666 C111 C777 120.6(6) . . ?
C666 C111 C222 119.0(6) . . ?
C777 C111 C222 120.3(7) . . ?
C333 C222 C111 118.0(6) . . ?
C333 C222 H222 121.0 . . ?
C111 C222 H222 121.0 . . ?
C444 C333 C222 123.1(7) . . ?
C444 C333 H333 118.4 . . ?
C222 C333 H333 118.4 . . ?
C333 C444 C555 121.6(8) . . ?
C333 C444 H444 119.2 . . ?
C555 C444 H444 119.2 . . ?
C444 C555 C666 116.1(7) . . ?
C444 C555 H555 122.0 . . ?
C666 C555 H555 122.0 . . ?
C111 C666 C555 122.1(5) . . ?
C111 C666 H666 119.0 . . ?
C555 C666 H666 119.0 . . ?
C111 C777 H77A 109.5 . . ?
C111 C777 H77B 109.5 . . ?
H77A C777 H77B 109.5 . . ?
C111 C777 H77C 109.5 . . ?
H77A C777 H77C 109.5 . . ?
H77B C777 H77C 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 N4 1.937(3) . ?
Ru1 N7 1.944(3) . ?
Ru1 N2 1.982(3) . ?
Ru1 O1 1.996(3) . ?
Ru1 N5 2.000(3) . ?
Ru1 N1 2.002(3) . ?
Cl1 O333 1.326(4) . ?
Cl1 O222 1.390(4) . ?
Cl1 O111 1.412(4) . ?
Cl1 O444 1.417(3) . ?
O1 C1 1.287(4) . ?
N1 C6 1.320(4) . ?
N1 C15 1.410(4) . ?
N2 C21 1.309(5) . ?
N2 C25 1.338(5) . ?
N3 N4 1.278(4) . ?
N3 C25 1.359(5) . ?
N4 C26 1.396(4) . ?
N5 C32 1.315(4) . ?
N5 C36 1.336(4) . ?
N6 N7 1.271(4) . ?
N6 C36 1.367(4) . ?
N7 C37 1.403(4) . ?
C1 C2 1.392(5) . ?
C1 C6 1.395(5) . ?
C2 C3 1.355(5) . ?
C2 C7 1.494(5) . ?
C3 C4 1.405(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.331(5) . ?
C4 C11 1.498(5) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C7 C10 1.509(5) . ?
C7 C9 1.507(5) . ?
C7 C8 1.504(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.485(5) . ?
C11 C14 1.494(5) . ?
C11 C12 1.506(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.350(5) . ?
C15 C20 1.358(5) . ?
C16 C17 1.356(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.344(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.337(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.353(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.348(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.340(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.344(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(6) . ?
C24 H24 0.9500 . ?
C26 C27 1.351(5) . ?
C26 C31 1.369(5) . ?
C27 C28 1.343(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.356(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.353(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.335(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.358(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.344(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.352(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.353(5) . ?
C35 H35 0.9500 . ?
C37 C38 1.349(5) . ?
C37 C42 1.365(5) . ?
C38 C39 1.357(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.353(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.343(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.353(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C111 C666 1.341(7) . ?
C111 C777 1.385(8) . ?
C111 C222 1.377(7) . ?
C222 C333 1.330(9) . ?
C222 H222 0.9500 . ?
C333 C444 1.309(9) . ?
C333 H333 0.9500 . ?
C444 C555 1.354(8) . ?
C444 H444 0.9500 . ?
C555 C666 1.385(8) . ?
C555 H555 0.9500 . ?
C666 H666 0.9500 . ?
C777 H77A 0.9800 . ?
C777 H77B 0.9800 . ?
C777 H77C 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
N4 Ru1 O1 C1 -61.3(8) . . . . ?
N7 Ru1 O1 C1 167.1(2) . . . . ?
N2 Ru1 O1 C1 -93.0(2) . . . . ?
N5 Ru1 O1 C1 90.1(2) . . . . ?
N1 Ru1 O1 C1 -7.0(2) . . . . ?
N4 Ru1 N1 C6 179.1(3) . . . . ?
N7 Ru1 N1 C6 -14.2(5) . . . . ?
N2 Ru1 N1 C6 103.0(3) . . . . ?
O1 Ru1 N1 C6 5.9(2) . . . . ?
N5 Ru1 N1 C6 -76.0(3) . . . . ?
N4 Ru1 N1 C15 11.8(3) . . . . ?
N7 Ru1 N1 C15 178.5(3) . . . . ?
N2 Ru1 N1 C15 -64.3(3) . . . . ?
O1 Ru1 N1 C15 -161.4(3) . . . . ?
N5 Ru1 N1 C15 116.7(3) . . . . ?
N4 Ru1 N2 C21 174.8(3) . . . . ?
N7 Ru1 N2 C21 76.7(3) . . . . ?
O1 Ru1 N2 C21 -9.7(3) . . . . ?
N5 Ru1 N2 C21 73(2) . . . . ?
N1 Ru1 N2 C21 -87.9(3) . . . . ?
N4 Ru1 N2 C25 -10.6(2) . . . . ?
N7 Ru1 N2 C25 -108.8(3) . . . . ?
O1 Ru1 N2 C25 164.9(2) . . . . ?
N5 Ru1 N2 C25 -113(2) . . . . ?
N1 Ru1 N2 C25 86.7(3) . . . . ?
C25 N3 N4 C26 174.9(3) . . . . ?
C25 N3 N4 Ru1 -8.6(4) . . . . ?
N7 Ru1 N4 N3 109.1(3) . . . . ?
N2 Ru1 N4 N3 10.9(3) . . . . ?
O1 Ru1 N4 N3 -21.6(9) . . . . ?
N5 Ru1 N4 N3 -172.3(3) . . . . ?
N1 Ru1 N4 N3 -74.8(3) . . . . ?
N7 Ru1 N4 C26 -74.9(3) . . . . ?
N2 Ru1 N4 C26 -173.1(3) . . . . ?
O1 Ru1 N4 C26 154.4(7) . . . . ?
N5 Ru1 N4 C26 3.7(3) . . . . ?
N1 Ru1 N4 C26 101.2(3) . . . . ?
N4 Ru1 N5 C32 77.3(3) . . . . ?
N7 Ru1 N5 C32 174.6(3) . . . . ?
N2 Ru1 N5 C32 179(100) . . . . ?
O1 Ru1 N5 C32 -98.6(3) . . . . ?
N1 Ru1 N5 C32 -20.9(3) . . . . ?
N4 Ru1 N5 C36 -109.8(2) . . . . ?
N7 Ru1 N5 C36 -12.5(2) . . . . ?
N2 Ru1 N5 C36 -8(2) . . . . ?
O1 Ru1 N5 C36 74.3(2) . . . . ?
N1 Ru1 N5 C36 152.1(2) . . . . ?
C36 N6 N7 C37 178.0(3) . . . . ?
C36 N6 N7 Ru1 -15.4(4) . . . . ?
N4 Ru1 N7 N6 118.3(3) . . . . ?
N2 Ru1 N7 N6 -163.7(3) . . . . ?
O1 Ru1 N7 N6 -68.0(3) . . . . ?
N5 Ru1 N7 N6 16.0(2) . . . . ?
N1 Ru1 N7 N6 -48.3(5) . . . . ?
N4 Ru1 N7 C37 -76.5(3) . . . . ?
N2 Ru1 N7 C37 1.5(3) . . . . ?
O1 Ru1 N7 C37 97.2(3) . . . . ?
N5 Ru1 N7 C37 -178.7(3) . . . . ?
N1 Ru1 N7 C37 116.9(4) . . . . ?
Ru1 O1 C1 C2 -174.8(3) . . . . ?
Ru1 O1 C1 C6 7.2(4) . . . . ?
O1 C1 C2 C3 -179.4(3) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
O1 C1 C2 C7 2.3(5) . . . . ?
C6 C1 C2 C7 -179.7(3) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C7 C2 C3 C4 179.6(4) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C2 C3 C4 C11 -179.4(4) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C11 C4 C5 C6 179.1(4) . . . . ?
C15 N1 C6 C5 -17.4(5) . . . . ?
Ru1 N1 C6 C5 174.4(3) . . . . ?
C15 N1 C6 C1 164.2(3) . . . . ?
Ru1 N1 C6 C1 -4.0(4) . . . . ?
C4 C5 C6 N1 -179.5(4) . . . . ?
C4 C5 C6 C1 -1.2(6) . . . . ?
O1 C1 C6 N1 -2.1(5) . . . . ?
C2 C1 C6 N1 179.8(3) . . . . ?
O1 C1 C6 C5 179.5(3) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
C3 C2 C7 C10 1.4(5) . . . . ?
C1 C2 C7 C10 179.6(4) . . . . ?
C3 C2 C7 C9 -116.6(4) . . . . ?
C1 C2 C7 C9 61.5(5) . . . . ?
C3 C2 C7 C8 122.9(4) . . . . ?
C1 C2 C7 C8 -58.9(5) . . . . ?
C5 C4 C11 C13 124.6(5) . . . . ?
C3 C4 C11 C13 -57.4(5) . . . . ?
C5 C4 C11 C14 4.9(6) . . . . ?
C3 C4 C11 C14 -177.1(4) . . . . ?
C5 C4 C11 C12 -114.5(4) . . . . ?
C3 C4 C11 C12 63.5(5) . . . . ?
C6 N1 C15 C16 116.9(4) . . . . ?
Ru1 N1 C15 C16 -76.3(4) . . . . ?
C6 N1 C15 C20 -64.0(5) . . . . ?
Ru1 N1 C15 C20 102.8(4) . . . . ?
C20 C15 C16 C17 -0.6(6) . . . . ?
N1 C15 C16 C17 178.6(3) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C15 -0.9(6) . . . . ?
C16 C15 C20 C19 1.2(6) . . . . ?
N1 C15 C20 C19 -178.0(4) . . . . ?
C25 N2 C21 C22 -1.0(6) . . . . ?
Ru1 N2 C21 C22 173.3(3) . . . . ?
N2 C21 C22 C23 -1.1(8) . . . . ?
C21 C22 C23 C24 2.3(9) . . . . ?
C22 C23 C24 C25 -1.3(8) . . . . ?
C21 N2 C25 C24 1.9(6) . . . . ?
Ru1 N2 C25 C24 -173.2(3) . . . . ?
C21 N2 C25 N3 -174.9(3) . . . . ?
Ru1 N2 C25 N3 10.0(4) . . . . ?
C23 C24 C25 N2 -0.8(7) . . . . ?
C23 C24 C25 N3 175.9(4) . . . . ?
N4 N3 C25 N2 -1.4(5) . . . . ?
N4 N3 C25 C24 -178.3(4) . . . . ?
N3 N4 C26 C27 39.2(5) . . . . ?
Ru1 N4 C26 C27 -137.1(3) . . . . ?
N3 N4 C26 C31 -140.1(4) . . . . ?
Ru1 N4 C26 C31 43.6(5) . . . . ?
C31 C26 C27 C28 0.7(6) . . . . ?
N4 C26 C27 C28 -178.7(4) . . . . ?
C26 C27 C28 C29 0.7(7) . . . . ?
C27 C28 C29 C30 -0.9(7) . . . . ?
C28 C29 C30 C31 -0.4(7) . . . . ?
C29 C30 C31 C26 1.7(6) . . . . ?
C27 C26 C31 C30 -1.9(6) . . . . ?
N4 C26 C31 C30 177.5(3) . . . . ?
C36 N5 C32 C33 0.4(5) . . . . ?
Ru1 N5 C32 C33 173.0(3) . . . . ?
N5 C32 C33 C34 0.3(6) . . . . ?
C32 C33 C34 C35 -0.4(7) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C32 N5 C36 C35 -1.0(5) . . . . ?
Ru1 N5 C36 C35 -174.9(3) . . . . ?
C32 N5 C36 N6 -177.1(3) . . . . ?
Ru1 N5 C36 N6 9.1(4) . . . . ?
C34 C35 C36 N5 0.9(6) . . . . ?
C34 C35 C36 N6 176.9(4) . . . . ?
N7 N6 C36 N5 3.3(4) . . . . ?
N7 N6 C36 C35 -172.9(3) . . . . ?
N6 N7 C37 C38 47.8(5) . . . . ?
Ru1 N7 C37 C38 -118.2(3) . . . . ?
N6 N7 C37 C42 -132.3(4) . . . . ?
Ru1 N7 C37 C42 61.8(4) . . . . ?
C42 C37 C38 C39 0.4(6) . . . . ?
N7 C37 C38 C39 -179.6(4) . . . . ?
C37 C38 C39 C40 0.9(7) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C39 C40 C41 C42 -1.0(7) . . . . ?
C40 C41 C42 C37 2.3(7) . . . . ?
C38 C37 C42 C41 -2.0(6) . . . . ?
N7 C37 C42 C41 178.0(4) . . . . ?
C666 C111 C222 C333 1.4(8) . . . . ?
C777 C111 C222 C333 -174.5(6) . . . . ?
C111 C222 C333 C444 -1.7(9) . . . . ?
C222 C333 C444 C555 3.2(10) . . . . ?
C333 C444 C555 C666 -4.1(9) . . . . ?
C777 C111 C666 C555 173.2(5) . . . . ?
C222 C111 C666 C555 -2.8(8) . . . . ?
C444 C555 C666 C111 4.0(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127174
