#------------------------------------------------------------------------------
#$Date: 2022-01-12 01:48:11 +0200 (Wed, 12 Jan 2022) $
#$Revision: 271994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709280.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_7709280
loop_
_publ_author_name
'Lahiri, Goutam Kumar'
'Panda, Sanjib'
'Huang, Kuo-Wei'
'Singh, Aditi'
'Dey, Sanchaita'
_publ_section_title
;
 Inner-sphere electron transfer at the ruthenium-azo interface
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03934B
_journal_year                    2022
_chemical_formula_moiety         'C26 H28 N6 O4 Ru, C6 H6'
_chemical_formula_sum            'C32 H34 N6 O4 Ru'
_chemical_formula_weight         667.72
_chemical_name_systematic        C32H35N6O4Ru
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-15 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.342(2)
_cell_angle_beta                 98.741(2)
_cell_angle_gamma                94.354(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0985(3)
_cell_length_b                   12.2520(3)
_cell_length_c                   12.9961(3)
_cell_measurement_reflns_used    13676
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.7320
_cell_measurement_theta_min      3.5490
_cell_volume                     1528.89(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -191.00 -11.00   1.00    8.00    -- -101.00   0.00 -36.00  180
  2  ω   -122.00  40.00   1.00    8.00    --  -32.00   0.00 108.00  162
  3  ω   -107.00 -11.00   1.00    8.00    -- -101.00  72.00-180.00   96
  4  ω    -97.00 -11.00   1.00    8.00    -- -101.00  72.00  36.00   86
  5  ω   -104.00 -23.00   1.00    8.00    -- -101.00  72.00 -72.00   81
  6  ω   -104.00 -21.00   1.00    8.00    -- -101.00  72.00 108.00   83
  7  ω    -66.00 -18.00   1.00    8.00    --  -32.00  72.00 -36.00   48
  8  ω    -94.00 -22.00   1.00    8.00    -- -101.00  72.00   0.00   72
  9  ω    -65.00 -12.00   1.00    8.00    --  -32.00  72.00 144.00   53
 10  ω   -100.00 -23.00   1.00    8.00    -- -101.00  72.00-108.00   77
 11  ω   -115.00 -34.00   1.00    8.00    -- -101.00  43.00-180.00   81
 12  ω   -171.00-112.00   1.00    8.00    -- -101.00 -72.00-180.00   59
 13  ω    -97.00 -22.00   1.00    8.00    -- -101.00  72.00-144.00   75
 14  ω    -97.00 -67.00   1.00    8.00    -- -101.00  72.00 -36.00   30
 15  ω    -30.00   0.00   1.00    8.00    --  -32.00 -72.00 -36.00   30
 16  ω    -99.00 -68.00   1.00    8.00    -- -101.00  72.00 144.00   31
 17  ω   -191.00 -67.00   1.00    8.00    -- -101.00 -72.00  72.00  124
 18  ω   -191.00 -67.00   1.00    8.00    -- -101.00 -72.00 144.00  124
 19  ω   -135.00 -42.00   1.00    8.00    -- -101.00  72.00  72.00   93
 20  ω   -122.00 -21.00   1.00    8.00    --  -32.00   0.00-180.00  101
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1428978000
_diffrn_orient_matrix_UB_12      -0.0178343000
_diffrn_orient_matrix_UB_13      0.0490100000
_diffrn_orient_matrix_UB_21      -0.0086063000
_diffrn_orient_matrix_UB_22      0.0885783000
_diffrn_orient_matrix_UB_23      0.1053188000
_diffrn_orient_matrix_UB_31      -0.0605693000
_diffrn_orient_matrix_UB_32      -0.0944461000
_diffrn_orient_matrix_UB_33      0.0442657000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16587
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        64.995
_diffrn_reflns_theta_max         64.995
_diffrn_reflns_theta_min         3.567
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic blackish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.759
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0984P)²+0.0273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4863
_reflns_number_total             5113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03934b2.cif
_cod_data_source_block           1
_cod_database_code               7709280
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C30H13N4O8Ru
_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_max   0.713
_shelx_estimated_absorpt_t_min   0.624
_reflns_odcompleteness_completeness 96.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.64
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C24(H24), C3(H3), C11(H11), C4(H4), C5(H5), C14(H14), C6(H6),
 C12(H12), C13(H13), C28(H28), C32(H32), C29(H29), C31(H31), C27(H27), C30(H30)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.819
_oxdiff_exptl_absorpt_empirical_full_min 0.501
loop_
_space_group_symop_operation_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_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 0.75976(2) 0.21156(2) 0.40783(2) 0.01762(14) Uani 1 1 d . . . . .
O1 O 0.9193(3) 0.2250(2) 0.5310(2) 0.0252(5) Uani 1 1 d . . . . .
O3 O 0.8825(2) 0.1265(2) 0.3111(2) 0.0244(5) Uani 1 1 d . . . . .
O4 O 0.8411(2) 0.3651(2) 0.4004(2) 0.0231(5) Uani 1 1 d . . . . .
N1 N 0.6109(3) 0.2099(2) 0.2941(2) 0.0207(6) Uani 1 1 d . . . . .
O2 O 0.6863(3) 0.0604(2) 0.4264(2) 0.0267(6) Uani 1 1 d . . . . .
N3 N 0.4973(3) 0.2549(2) 0.3135(2) 0.0233(6) Uani 1 1 d . . . . .
N6 N 0.6484(3) 0.0814(2) 0.1295(2) 0.0257(6) Uani 1 1 d . . . . .
N5 N 0.4234(3) 0.3571(2) 0.4747(2) 0.0236(6) Uani 1 1 d . . . . .
N2 N 0.6237(3) 0.2913(2) 0.4891(2) 0.0187(6) Uani 1 1 d . . . . .
N4 N 0.6187(3) 0.2617(2) 0.1283(2) 0.0248(6) Uani 1 1 d . . . . .
C15 C 0.6635(4) 0.0906(3) 0.0278(3) 0.0269(7) Uani 1 1 d . . . . .
C7 C 0.4830(4) 0.3944(3) 0.5820(3) 0.0250(8) Uani 1 1 d . . . . .
C10 C 0.6459(4) 0.2038(3) 0.0296(3) 0.0266(7) Uani 1 1 d . . . . .
C9 C 0.6219(3) 0.1855(3) 0.1828(3) 0.0219(7) Uani 1 1 d . . . . .
C1 C 0.5124(3) 0.2971(3) 0.4223(3) 0.0220(7) Uani 1 1 d . . . . .
C2 C 0.6095(3) 0.3514(3) 0.5910(3) 0.0226(7) Uani 1 1 d . . . . .
C19 C 0.8560(5) 0.0536(4) 0.5721(3) 0.0399(10) Uani 1 1 d . . . . .
H19 H 0.881526 0.009839 0.619269 0.048 Uiso 1 1 calc R . . . .
C24 C 0.9701(4) 0.2910(3) 0.2661(3) 0.0306(8) Uani 1 1 d . . . . .
H24 H 1.020137 0.313343 0.218775 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6981(4) 0.3777(3) 0.6885(3) 0.0248(7) Uani 1 1 d . . . . .
H3 H 0.780293 0.348345 0.695227 0.030 Uiso 1 1 calc R . . . .
C11 C 0.6556(4) 0.2407(3) -0.0630(3) 0.0323(8) Uani 1 1 d . . . . .
H11 H 0.646961 0.315628 -0.063514 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6497(4) -0.0236(3) 0.1641(3) 0.0309(8) Uani 1 1 d . . . . .
H16A H 0.585912 -0.081719 0.113745 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.625571 -0.010629 0.234408 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.738348 -0.047172 0.166742 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.7370(4) 0.0137(3) 0.4990(3) 0.0304(8) Uani 1 1 d . . . . .
C25 C 0.9228(3) 0.3768(3) 0.3362(3) 0.0266(8) Uani 1 1 d . . . . .
C4 C 0.6581(4) 0.4499(3) 0.7758(3) 0.0313(8) Uani 1 1 d . . . . .
H4 H 0.715259 0.469497 0.842397 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5348(4) 0.4940(3) 0.7666(3) 0.0336(9) Uani 1 1 d . . . . .
H5 H 0.512925 0.543234 0.826828 0.040 Uiso 1 1 calc R . . . .
C8 C 0.2898(4) 0.3765(3) 0.4271(3) 0.0325(8) Uani 1 1 d . . . . .
H8A H 0.223495 0.319365 0.433650 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.287579 0.372860 0.352164 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.270388 0.450019 0.464013 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.9523(4) 0.1746(3) 0.2572(3) 0.0287(8) Uani 1 1 d . . . . .
C22 C 1.0192(5) 0.0962(4) 0.1788(4) 0.0460(11) Uani 1 1 d . . . . .
H22A H 1.010608 0.021835 0.190544 0.069 Uiso 1 1 calc GR . . . .
H22B H 1.113084 0.123987 0.189177 0.069 Uiso 1 1 calc GR . . . .
H22C H 0.976989 0.092472 0.106495 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.9416(4) 0.1515(3) 0.5828(3) 0.0292(8) Uani 1 1 d . . . . .
C14 C 0.6853(4) 0.0119(4) -0.0627(3) 0.0381(9) Uani 1 1 d . . . . .
H14 H 0.694892 -0.062935 -0.062403 0.046 Uiso 1 1 calc R . . . .
C6 C 0.4448(4) 0.4667(3) 0.6708(3) 0.0296(8) Uani 1 1 d . . . . .
H6 H 0.361922 0.495145 0.665533 0.036 Uiso 1 1 calc R . . . .
C26 C 0.9684(4) 0.4987(3) 0.3434(4) 0.0384(10) Uani 1 1 d . . . . .
H26A H 0.890944 0.538230 0.333138 0.058 Uiso 1 1 calc GR . . . .
H26B H 1.021149 0.501877 0.288440 0.058 Uiso 1 1 calc GR . . . .
H26C H 1.022070 0.533672 0.413072 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.6781(4) 0.1630(4) -0.1532(3) 0.0403(10) Uani 1 1 d . . . . .
H12 H 0.684254 0.186184 -0.215393 0.048 Uiso 1 1 calc R . . . .
C17 C 1.0709(5) 0.1775(4) 0.6636(4) 0.0475(11) Uani 1 1 d . . . . .
H17A H 1.136113 0.222730 0.640325 0.071 Uiso 1 1 calc GR . . . .
H17B H 1.104990 0.107875 0.669571 0.071 Uiso 1 1 calc GR . . . .
H17C H 1.053931 0.218460 0.732629 0.071 Uiso 1 1 calc GR . . . .
C13 C 0.6922(5) 0.0500(4) -0.1538(3) 0.0418(10) Uani 1 1 d . . . . .
H13 H 0.706344 -0.000359 -0.216501 0.050 Uiso 1 1 calc R . . . .
C28 C 0.9113(7) 0.5818(6) 1.0854(4) 0.0707(17) Uani 1 1 d . . . . .
H28 H 0.979738 0.541726 1.107883 0.085 Uiso 1 1 calc R . . . .
C32 C 0.8362(6) 0.7261(4) 1.0061(4) 0.0566(13) Uani 1 1 d . . . . .
H32 H 0.853325 0.785614 0.975513 0.068 Uiso 1 1 calc R . . . .
C29 C 0.7813(7) 0.5534(4) 1.0967(4) 0.0586(14) Uani 1 1 d . . . . .
H29 H 0.761877 0.495115 1.128281 0.070 Uiso 1 1 calc R . . . .
C31 C 0.7095(5) 0.6952(4) 1.0163(4) 0.0498(11) Uani 1 1 d . . . . .
H31 H 0.639437 0.732677 0.991877 0.060 Uiso 1 1 calc R . . . .
C21 C 0.6536(5) -0.0936(4) 0.4994(4) 0.0498(12) Uani 1 1 d . . . . .
H21A H 0.572033 -0.075052 0.525567 0.075 Uiso 1 1 calc GR . . . .
H21B H 0.704156 -0.131874 0.545543 0.075 Uiso 1 1 calc GR . . . .
H21C H 0.631617 -0.142342 0.427379 0.075 Uiso 1 1 calc GR . . . .
C27 C 0.9409(6) 0.6709(6) 1.0403(5) 0.0719(18) Uani 1 1 d . . . . .
H27 H 1.028808 0.692296 1.033616 0.086 Uiso 1 1 calc R . . . .
C30 C 0.6829(6) 0.6091(4) 1.0624(4) 0.0536(12) Uani 1 1 d . . . . .
H30 H 0.594859 0.589109 1.069884 0.064 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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 84.63(10) . . ?
O4 Ru1 O1 85.60(10) . . ?
O4 Ru1 O3 92.71(10) . . ?
O4 Ru1 O2 175.81(8) . . ?
N1 Ru1 O1 176.16(9) . . ?
N1 Ru1 O3 97.18(11) . . ?
N1 Ru1 O4 90.93(11) . . ?
N1 Ru1 O2 92.96(11) . . ?
N1 Ru1 N2 76.88(12) . . ?
O2 Ru1 O1 90.47(10) . . ?
O2 Ru1 O3 88.34(10) . . ?
N2 Ru1 O1 101.35(11) . . ?
N2 Ru1 O3 174.00(9) . . ?
N2 Ru1 O4 88.31(11) . . ?
N2 Ru1 O2 91.07(11) . . ?
C18 O1 Ru1 125.5(2) . . ?
C23 O3 Ru1 122.5(2) . . ?
C25 O4 Ru1 122.9(2) . . ?
N3 N1 Ru1 122.7(2) . . ?
N3 N1 C9 112.4(3) . . ?
C9 N1 Ru1 123.4(2) . . ?
C20 O2 Ru1 125.3(2) . . ?
N1 N3 C1 106.6(3) . . ?
C15 N6 C16 125.1(3) . . ?
C9 N6 C15 105.3(3) . . ?
C9 N6 C16 129.4(3) . . ?
C7 N5 C8 126.6(3) . . ?
C1 N5 C7 106.6(3) . . ?
C1 N5 C8 126.7(3) . . ?
C1 N2 Ru1 111.4(2) . . ?
C1 N2 C2 106.7(3) . . ?
C2 N2 Ru1 141.6(2) . . ?
C9 N4 C10 103.2(3) . . ?
N6 C15 C10 104.9(3) . . ?
C14 C15 N6 131.9(3) . . ?
C14 C15 C10 123.1(3) . . ?
N5 C7 C2 106.6(3) . . ?
N5 C7 C6 132.3(4) . . ?
C6 C7 C2 121.0(3) . . ?
N4 C10 C15 110.8(3) . . ?
N4 C10 C11 130.1(3) . . ?
C11 C10 C15 119.1(3) . . ?
N6 C9 N1 120.8(3) . . ?
N4 C9 N1 123.2(3) . . ?
N4 C9 N6 115.8(3) . . ?
N3 C1 N5 125.1(3) . . ?
N2 C1 N3 122.4(3) . . ?
N2 C1 N5 112.3(3) . . ?
N2 C2 C7 107.8(3) . . ?
N2 C2 C3 130.8(3) . . ?
C3 C2 C7 121.3(3) . . ?
C20 C19 H19 116.4 . . ?
C20 C19 C18 127.3(4) . . ?
C18 C19 H19 116.4 . . ?
C25 C24 H24 116.0 . . ?
C25 C24 C23 128.1(3) . . ?
C23 C24 H24 116.0 . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C4 116.7(3) . . ?
C4 C3 H3 121.6 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 H11 121.0 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C20 C19 125.8(3) . . ?
O2 C20 C21 113.4(4) . . ?
C19 C20 C21 120.8(4) . . ?
O4 C25 C24 126.6(3) . . ?
O4 C25 C26 113.5(3) . . ?
C24 C25 C26 119.9(3) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C23 C24 125.7(3) . . ?
O3 C23 C22 115.0(3) . . ?
C24 C23 C22 119.3(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C18 C19 125.3(4) . . ?
O1 C18 C17 115.2(3) . . ?
C19 C18 C17 119.4(3) . . ?
C15 C14 H14 121.7 . . ?
C15 C14 C13 116.7(4) . . ?
C13 C14 H14 121.7 . . ?
C7 C6 H6 121.4 . . ?
C5 C6 C7 117.1(4) . . ?
C5 C6 H6 121.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 119.9(5) . . ?
C27 C28 H28 120.0 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C27 120.8(5) . . ?
C27 C32 H32 119.6 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.3(5) . . ?
C30 C31 H31 119.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C27 H27 121.0 . . ?
C32 C27 C28 118.0(5) . . ?
C32 C27 H27 121.0 . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
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 O1 2.057(3) . ?
Ru1 O3 2.055(2) . ?
Ru1 O4 2.025(2) . ?
Ru1 N1 1.937(3) . ?
Ru1 O2 2.026(2) . ?
Ru1 N2 2.022(3) . ?
O1 C18 1.265(4) . ?
O3 C23 1.275(4) . ?
O4 C25 1.283(4) . ?
N1 N3 1.341(4) . ?
N1 C9 1.426(4) . ?
O2 C20 1.283(5) . ?
N3 C1 1.360(4) . ?
N6 C15 1.384(5) . ?
N6 C9 1.359(5) . ?
N6 C16 1.464(4) . ?
N5 C7 1.380(5) . ?
N5 C1 1.360(5) . ?
N5 C8 1.458(5) . ?
N2 C1 1.330(5) . ?
N2 C2 1.381(4) . ?
N4 C10 1.383(5) . ?
N4 C9 1.303(4) . ?
C15 C10 1.406(5) . ?
C15 C14 1.382(6) . ?
C7 C2 1.418(5) . ?
C7 C6 1.396(5) . ?
C10 C11 1.400(5) . ?
C2 C3 1.386(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(6) . ?
C19 C18 1.390(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C24 C23 1.397(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C20 C21 1.508(5) . ?
C25 C26 1.505(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C23 C22 1.497(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 C17 1.504(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.385(6) . ?
C6 H6 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.401(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.371(9) . ?
C28 C27 1.394(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.342(7) . ?
C32 C27 1.374(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.331(8) . ?
C31 H31 0.9300 . ?
C31 C30 1.364(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C27 H27 0.9300 . ?
C30 H30 0.9300 . ?
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 C18 C19 -6.0(6) . . . . ?
Ru1 O1 C18 C17 175.6(3) . . . . ?
Ru1 O3 C23 C24 8.9(5) . . . . ?
Ru1 O3 C23 C22 -171.2(3) . . . . ?
Ru1 O4 C25 C24 -1.6(5) . . . . ?
Ru1 O4 C25 C26 179.0(2) . . . . ?
Ru1 N1 N3 C1 -0.1(3) . . . . ?
Ru1 N1 C9 N6 64.6(4) . . . . ?
Ru1 N1 C9 N4 -109.5(3) . . . . ?
Ru1 O2 C20 C19 -5.2(6) . . . . ?
Ru1 O2 C20 C21 174.8(3) . . . . ?
Ru1 N2 C1 N3 -0.7(4) . . . . ?
Ru1 N2 C1 N5 -175.9(2) . . . . ?
Ru1 N2 C2 C7 172.5(3) . . . . ?
Ru1 N2 C2 C3 -3.3(6) . . . . ?
N1 N3 C1 N5 175.1(3) . . . . ?
N1 N3 C1 N2 0.6(4) . . . . ?
N3 N1 C9 N6 -128.9(3) . . . . ?
N3 N1 C9 N4 57.0(4) . . . . ?
N6 C15 C10 N4 -1.0(4) . . . . ?
N6 C15 C10 C11 179.8(3) . . . . ?
N6 C15 C14 C13 178.4(4) . . . . ?
N5 C7 C2 N2 1.0(3) . . . . ?
N5 C7 C2 C3 177.2(3) . . . . ?
N5 C7 C6 C5 -174.6(3) . . . . ?
N2 C2 C3 C4 173.8(3) . . . . ?
N4 C10 C11 C12 -177.1(4) . . . . ?
C15 N6 C9 N1 -175.1(3) . . . . ?
C15 N6 C9 N4 -0.5(4) . . . . ?
C15 C10 C11 C12 1.8(5) . . . . ?
C15 C14 C13 C12 0.3(7) . . . . ?
C7 N5 C1 N3 -173.6(3) . . . . ?
C7 N5 C1 N2 1.4(3) . . . . ?
C7 C2 C3 C4 -1.4(4) . . . . ?
C10 N4 C9 N1 174.3(3) . . . . ?
C10 N4 C9 N6 -0.2(4) . . . . ?
C10 C15 C14 C13 1.3(6) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C9 N1 N3 C1 -166.7(3) . . . . ?
C9 N6 C15 C10 0.8(4) . . . . ?
C9 N6 C15 C14 -176.6(4) . . . . ?
C9 N4 C10 C15 0.7(4) . . . . ?
C9 N4 C10 C11 179.8(4) . . . . ?
C1 N5 C7 C2 -1.5(3) . . . . ?
C1 N5 C7 C6 173.8(4) . . . . ?
C1 N2 C2 C7 -0.2(3) . . . . ?
C1 N2 C2 C3 -175.9(3) . . . . ?
C2 N2 C1 N3 174.4(3) . . . . ?
C2 N2 C1 N5 -0.8(3) . . . . ?
C2 C7 C6 C5 0.1(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C16 N6 C15 C10 175.9(3) . . . . ?
C16 N6 C15 C14 -1.6(6) . . . . ?
C16 N6 C9 N1 10.2(5) . . . . ?
C16 N6 C9 N4 -175.2(3) . . . . ?
C20 C19 C18 O1 4.9(7) . . . . ?
C20 C19 C18 C17 -176.8(4) . . . . ?
C25 C24 C23 O3 3.2(6) . . . . ?
C25 C24 C23 C22 -176.7(4) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C8 N5 C7 C2 177.5(3) . . . . ?
C8 N5 C7 C6 -7.2(6) . . . . ?
C8 N5 C1 N3 7.5(5) . . . . ?
C8 N5 C1 N2 -177.5(3) . . . . ?
C23 C24 C25 O4 -7.5(6) . . . . ?
C23 C24 C25 C26 171.8(4) . . . . ?
C18 C19 C20 O2 1.4(7) . . . . ?
C18 C19 C20 C21 -178.7(4) . . . . ?
C14 C15 C10 N4 176.8(4) . . . . ?
C14 C15 C10 C11 -2.4(6) . . . . ?
C6 C7 C2 N2 -174.9(3) . . . . ?
C6 C7 C2 C3 1.3(5) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C32 C31 C30 C29 -0.9(7) . . . . ?
C29 C28 C27 C32 -1.4(8) . . . . ?
C31 C32 C27 C28 0.2(9) . . . . ?
C27 C28 C29 C30 1.5(8) . . . . ?
C27 C32 C31 C30 0.9(8) . . . . ?
