#------------------------------------------------------------------------------
#$Date: 2022-06-09 01:57:22 +0300 (Thu, 09 Jun 2022) $
#$Revision: 275930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710445.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_7710445
loop_
_publ_author_name
'Lahiri, Goutam Kumar'
'Bera, Sudip Kumar'
'Arya, Yogita'
'Jimenez-Aparicio, Reyes'
'Priego, Jose Luis'
_publ_section_title
;
 Bidirectional noninnocence of hinge like deprotonated bis-lawsone on
 selective ruthenium platform. A function of varying ancillary ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01466A
_journal_year                    2022
_chemical_formula_moiety         'C42 H26 N6 O6 Ru'
_chemical_formula_sum            'C42 H26 N6 O6 Ru'
_chemical_formula_weight         811.76
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-04-25 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                101.563(2)
_cell_angle_beta                 93.856(2)
_cell_angle_gamma                117.094(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5921(2)
_cell_length_b                   10.6083(3)
_cell_length_c                   17.9619(4)
_cell_measurement_reflns_used    31766
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.6430
_cell_measurement_theta_min      2.2030
_cell_volume                     1731.00(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.80    1.00  15.81  -9.84 -59.25    --   450
  2  ω    -65.46   0.14   0.80    1.00    --  -19.34  94.56 145.16   82
  3  ω    -60.89  -0.09   0.80    1.00    --  -14.77  94.56 -34.84   76
  4  ω   -100.81  15.19   0.80    1.00    --   -9.84 -59.25 -51.92  145
  5  ω   -100.81  15.19   0.80    1.00    --   -9.84 -59.25 164.08  145
  6  ω    -65.46   0.14   0.80    1.00    --  -19.34  94.56  73.16   82
  7  ω    -65.46   0.14   0.80    1.00    --  -19.34  94.56   1.16   82
  8  φ   -349.63  10.09   0.80    1.00   6.61  -9.84 -31.50    --   450
  9  ω   -100.81  15.19   0.80    1.00    --   -9.84 -59.25  20.08  145
 10  φ    -10.27 349.73   0.80    1.00  81.02  -9.84  31.50    --   450
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0072854000
_diffrn_orient_matrix_UB_12      0.0024567000
_diffrn_orient_matrix_UB_13      -0.0387246000
_diffrn_orient_matrix_UB_21      0.0534236000
_diffrn_orient_matrix_UB_22      0.0747601000
_diffrn_orient_matrix_UB_23      0.0131535000
_diffrn_orient_matrix_UB_31      0.0542599000
_diffrn_orient_matrix_UB_32      -0.0213319000
_diffrn_orient_matrix_UB_33      0.0027536000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79313
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.233
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.56
_refine_diff_density_max         4.079
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0677
_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)+(0.1423P)²+4.8469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5591
_reflns_number_total             6103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01466a2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1731.00(8)
_cod_database_code               7710445
_shelx_shelxl_version_number     2018/3
_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   0.762
_shelx_estimated_absorpt_t_min   0.751
_reflns_odcompleteness_completeness 80.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.79
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C25(H25), C17(H17), C33(H33), C13(H13), C22(H22), C27(H27),
 C35(H35), C38(H38), C24(H24), C20(H20), C34(H34), C31(H31), C19(H19), C23(H23),
  C42(H42), C18(H18), C29(H29), C41(H41), C39(H39), C16(H16), C40(H40),
 C30(H30), C28(H28), C14(H14), C15(H15)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.039
_oxdiff_exptl_absorpt_empirical_full_min 0.271
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 0.53885(4) 0.28677(4) 0.75151(2) 0.01937(19) Uani 1 1 d . . . . .
O2 O 0.6210(4) 0.5122(4) 0.7796(2) 0.0248(8) Uani 1 1 d . . . . .
O1 O 0.7300(4) 0.3277(4) 0.7116(2) 0.0231(7) Uani 1 1 d . . . . .
N3 N 0.4659(4) 0.0776(5) 0.6986(2) 0.0227(9) Uani 1 1 d . . . . .
N1 N 0.4444(4) 0.2682(5) 0.6450(2) 0.0220(9) Uani 1 1 d . . . . .
N4 N 0.6286(4) 0.3032(4) 0.8589(2) 0.0195(8) Uani 1 1 d . . . . .
O6 O 0.6632(4) 0.6407(5) 0.9297(2) 0.0377(9) Uani 1 1 d . . . . .
N6 N 0.4142(5) 0.3011(5) 0.8864(3) 0.0272(9) Uani 1 1 d . . . . .
N5 N 0.3870(4) 0.2724(4) 0.8121(2) 0.0231(9) Uani 1 1 d . . . . .
N2 N 0.4141(5) 0.0301(5) 0.6257(3) 0.0281(10) Uani 1 1 d . . . . .
O5 O 1.1227(4) 0.7448(6) 0.7967(3) 0.0519(13) Uani 1 1 d . . . . .
O4 O 0.9514(6) 0.7987(5) 0.6704(3) 0.0524(13) Uani 1 1 d . . . . .
O3 O 0.6975(5) 0.2187(4) 0.5592(2) 0.0436(11) Uani 1 1 d . . . . .
C21 C 0.4013(6) 0.1362(6) 0.5952(3) 0.0290(12) Uani 1 1 d . . . . .
C36 C 0.5504(6) 0.3198(6) 0.9131(3) 0.0287(12) Uani 1 1 d . . . . .
C7 C 0.8710(5) 0.6337(5) 0.7809(3) 0.0244(10) Uani 1 1 d . . . . .
C3 C 0.8073(6) 0.4490(6) 0.5307(3) 0.0289(11) Uani 1 1 d . . . . .
C11 C 1.0354(6) 0.7995(6) 0.9093(3) 0.0277(11) Uani 1 1 d . . . . .
C9 C 0.7703(5) 0.6647(5) 0.9007(3) 0.0250(11) Uani 1 1 d . . . . .
C6 C 0.8523(5) 0.5679(6) 0.6971(3) 0.0259(11) Uani 1 1 d . . . . .
C5 C 0.9012(6) 0.6665(6) 0.6462(3) 0.0298(12) Uani 1 1 d . . . . .
C32 C 0.7585(5) 0.3158(6) 0.8828(3) 0.0249(10) Uani 1 1 d . . . . .
H32 H 0.813878 0.302504 0.845502 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4910(5) -0.0243(5) 0.7302(3) 0.0232(10) Uani 1 1 d . . . . .
C1 C 0.7801(5) 0.4202(5) 0.6687(3) 0.0221(10) Uani 1 1 d . . . . .
C37 C 0.2505(5) 0.2602(6) 0.7834(3) 0.0237(10) Uani 1 1 d . . . . .
C12 C 1.0167(6) 0.7285(6) 0.8257(3) 0.0308(12) Uani 1 1 d . . . . .
C25 C 0.4328(5) 0.3725(6) 0.6182(3) 0.0250(11) Uani 1 1 d . . . . .
H25 H 0.461902 0.465241 0.652773 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9372(6) 0.8217(6) 1.0256(3) 0.0320(12) Uani 1 1 d . . . . .
H17 H 0.856608 0.793610 1.051108 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9173(6) 0.7623(6) 0.9464(3) 0.0266(11) Uani 1 1 d . . . . .
C2 C 0.7561(6) 0.3515(6) 0.5830(3) 0.0284(11) Uani 1 1 d . . . . .
C33 C 0.8120(6) 0.3472(6) 0.9594(3) 0.0277(11) Uani 1 1 d . . . . .
H33 H 0.904358 0.357101 0.974797 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7523(5) 0.5987(5) 0.8162(3) 0.0226(10) Uani 1 1 d . . . . .
C13 C 0.7840(7) 0.3891(7) 0.4517(3) 0.0376(13) Uani 1 1 d . . . . .
H13 H 0.731849 0.285785 0.430824 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3447(7) 0.1034(7) 0.5185(3) 0.0386(14) Uani 1 1 d . . . . .
H22 H 0.313546 0.008937 0.485198 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4410(7) -0.0559(7) 0.7972(4) 0.0363(13) Uani 1 1 d . . . . .
H27 H 0.393251 -0.007805 0.822916 0.044 Uiso 1 1 calc R U . . .
C35 C 0.5975(6) 0.3488(7) 0.9913(3) 0.0357(13) Uani 1 1 d . . . . .
H35 H 0.539337 0.357732 1.027870 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2305(6) 0.3803(6) 0.8012(3) 0.0351(13) Uani 1 1 d . . . . .
H38 H 0.306569 0.471858 0.831278 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3799(6) 0.3479(6) 0.5419(3) 0.0315(12) Uani 1 1 d . . . . .
H24 H 0.374181 0.423717 0.523893 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8825(6) 0.5999(6) 0.5616(3) 0.0295(12) Uani 1 1 d . . . . .
C20 C 1.1727(6) 0.9015(6) 0.9513(3) 0.0336(13) Uani 1 1 d . . . . .
H20 H 1.253722 0.928895 0.926150 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7324(7) 0.3645(7) 1.0146(3) 0.0356(13) Uani 1 1 d . . . . .
H34 H 0.769764 0.386915 1.067946 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5658(8) -0.0892(8) 0.6937(4) 0.0443(16) Uani 1 1 d . . . . .
H31 H 0.599611 -0.067415 0.647776 0.053 Uiso 1 1 calc R U . . .
C19 C 1.1909(7) 0.9626(6) 1.0292(4) 0.0370(14) Uani 1 1 d . . . . .
H19 H 1.284371 1.033483 1.057212 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3344(7) 0.2116(7) 0.4910(3) 0.0387(14) Uani 1 1 d . . . . .
H23 H 0.296902 0.193206 0.438157 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1436(6) 0.1283(7) 0.7395(4) 0.0416(15) Uani 1 1 d . . . . .
H42 H 0.159391 0.045959 0.726057 0.050 Uiso 1 1 calc R U . . .
C18 C 1.0737(7) 0.9215(7) 1.0671(3) 0.0398(15) Uani 1 1 d . . . . .
H18 H 1.087418 0.961643 1.121117 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5359(7) -0.2229(6) 0.7907(4) 0.0378(14) Uani 1 1 d . . . . .
H29 H 0.549947 -0.292584 0.810902 0.045 Uiso 1 1 calc R U . . .
C41 C 0.0113(7) 0.1173(7) 0.7151(4) 0.0469(16) Uani 1 1 d . . . . .
H41 H -0.064958 0.025563 0.685336 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0970(7) 0.3673(7) 0.7748(4) 0.0389(14) Uani 1 1 d . . . . .
H39 H 0.082844 0.450781 0.786222 0.047 Uiso 1 1 calc R U . . .
C16 C 0.9392(6) 0.6918(7) 0.5125(4) 0.0395(14) Uani 1 1 d . . . . .
H16 H 0.993194 0.795071 0.533260 0.047 Uiso 1 1 calc R U . . .
C40 C -0.0122(6) 0.2366(7) 0.7329(3) 0.0344(13) Uani 1 1 d . . . . .
H40 H -0.103810 0.227208 0.716108 0.041 Uiso 1 1 calc R U . . .
C30 C 0.5904(8) -0.1865(8) 0.7253(4) 0.0501(18) Uani 1 1 d . . . . .
H30 H 0.645069 -0.228741 0.702182 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4613(7) -0.1574(7) 0.8260(4) 0.0407(14) Uani 1 1 d . . . . .
H28 H 0.423612 -0.182469 0.870594 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8376(8) 0.4811(9) 0.4032(4) 0.0480(17) Uani 1 1 d . . . . .
H14 H 0.820276 0.440776 0.348997 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9162(7) 0.6317(9) 0.4341(4) 0.0463(17) Uani 1 1 d . . . . .
H15 H 0.954591 0.694035 0.400890 0.056 Uiso 1 1 calc R U . . .
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
O2 Ru1 O1 85.57(14) . . ?
N3 Ru1 O2 165.81(16) . . ?
N3 Ru1 O1 87.09(15) . . ?
N3 Ru1 N1 77.11(17) . . ?
N3 Ru1 N4 102.63(17) . . ?
N1 Ru1 O2 90.76(16) . . ?
N1 Ru1 O1 90.12(15) . . ?
N1 Ru1 N4 178.62(14) . . ?
N4 Ru1 O2 89.66(15) . . ?
N4 Ru1 O1 91.23(15) . . ?
N5 Ru1 O2 88.83(16) . . ?
N5 Ru1 O1 167.06(16) . . ?
N5 Ru1 N3 100.71(18) . . ?
N5 Ru1 N1 101.64(17) . . ?
N5 Ru1 N4 77.06(16) . . ?
C8 O2 Ru1 120.5(3) . . ?
C1 O1 Ru1 120.5(3) . . ?
N2 N3 Ru1 119.9(3) . . ?
N2 N3 C26 113.6(4) . . ?
C26 N3 Ru1 125.3(3) . . ?
C21 N1 Ru1 113.0(3) . . ?
C25 N1 Ru1 128.0(4) . . ?
C25 N1 C21 118.7(4) . . ?
C36 N4 Ru1 112.4(3) . . ?
C32 N4 Ru1 128.9(3) . . ?
C32 N4 C36 118.2(4) . . ?
N5 N6 C36 111.8(4) . . ?
N6 N5 Ru1 120.3(3) . . ?
N6 N5 C37 112.8(4) . . ?
C37 N5 Ru1 125.7(3) . . ?
N3 N2 C21 112.3(4) . . ?
N1 C21 N2 116.8(5) . . ?
N1 C21 C22 123.0(5) . . ?
C22 C21 N2 120.2(5) . . ?
N4 C36 N6 116.9(5) . . ?
N4 C36 C35 123.0(5) . . ?
C35 C36 N6 120.1(5) . . ?
C12 C7 C6 119.1(4) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 C12 120.9(5) . . ?
C13 C3 C2 119.9(5) . . ?
C13 C3 C4 120.6(5) . . ?
C4 C3 C2 119.5(5) . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 C20 119.4(5) . . ?
C20 C11 C12 120.0(5) . . ?
O6 C9 C10 121.5(5) . . ?
O6 C9 C8 119.3(5) . . ?
C10 C9 C8 119.2(4) . . ?
C5 C6 C7 118.3(5) . . ?
C1 C6 C7 119.8(5) . . ?
C1 C6 C5 121.7(5) . . ?
O4 C5 C6 121.9(5) . . ?
O4 C5 C4 119.9(5) . . ?
C6 C5 C4 118.2(5) . . ?
N4 C32 H32 119.3 . . ?
N4 C32 C33 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
C27 C26 N3 119.6(5) . . ?
C31 C26 N3 119.4(5) . . ?
C31 C26 C27 121.0(5) . . ?
O1 C1 C6 123.9(5) . . ?
O1 C1 C2 115.6(4) . . ?
C6 C1 C2 120.5(5) . . ?
C38 C37 N5 119.5(5) . . ?
C42 C37 N5 119.2(5) . . ?
C42 C37 C38 121.4(5) . . ?
O5 C12 C7 121.1(5) . . ?
O5 C12 C11 119.8(5) . . ?
C7 C12 C11 119.0(5) . . ?
N1 C25 H25 119.3 . . ?
N1 C25 C24 121.3(5) . . ?
C24 C25 H25 119.3 . . ?
C10 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C10 120.2(6) . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 C17 120.1(5) . . ?
C17 C10 C9 120.4(5) . . ?
O3 C2 C3 122.0(5) . . ?
O3 C2 C1 119.4(5) . . ?
C3 C2 C1 118.7(5) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(5) . . ?
C34 C33 H33 119.8 . . ?
O2 C8 C7 123.4(5) . . ?
O2 C8 C9 116.3(4) . . ?
C7 C8 C9 120.3(4) . . ?
C3 C13 H13 120.2 . . ?
C3 C13 C14 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.1(5) . . ?
C23 C22 H22 120.9 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.3 . . ?
C36 C35 H35 121.1 . . ?
C36 C35 C34 117.8(5) . . ?
C34 C35 H35 121.1 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(5) . . ?
C39 C38 H38 120.3 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.9(5) . . ?
C23 C24 H24 120.1 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 C16 119.4(5) . . ?
C16 C4 C5 119.4(5) . . ?
C11 C20 H20 120.0 . . ?
C19 C20 C11 120.1(6) . . ?
C19 C20 H20 120.0 . . ?
C33 C34 C35 119.2(5) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C26 C31 H31 120.6 . . ?
C30 C31 C26 118.7(6) . . ?
C30 C31 H31 120.6 . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C37 C42 H42 120.9 . . ?
C37 C42 C41 118.3(6) . . ?
C41 C42 H42 120.9 . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(5) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.5(6) . . ?
C40 C41 H41 119.3 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(6) . . ?
C40 C39 H39 119.7 . . ?
C4 C16 H16 120.1 . . ?
C15 C16 C4 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.0(6) . . ?
C39 C40 H40 120.5 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C27 C28 C29 120.4(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
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 O2 2.072(3) . ?
Ru1 O1 2.079(3) . ?
Ru1 N3 1.980(4) . ?
Ru1 N1 2.028(4) . ?
Ru1 N4 2.030(4) . ?
Ru1 N5 1.968(4) . ?
O2 C8 1.297(6) . ?
O1 C1 1.312(6) . ?
N3 N2 1.287(6) . ?
N3 C26 1.431(6) . ?
N1 C21 1.352(7) . ?
N1 C25 1.341(7) . ?
N4 C36 1.356(7) . ?
N4 C32 1.351(6) . ?
O6 C9 1.222(6) . ?
N6 N5 1.290(6) . ?
N6 C36 1.398(7) . ?
N5 C37 1.440(6) . ?
N2 C21 1.401(7) . ?
O5 C12 1.224(7) . ?
O4 C5 1.218(7) . ?
O3 C2 1.216(7) . ?
C21 C22 1.374(8) . ?
C36 C35 1.382(8) . ?
C7 C6 1.484(7) . ?
C7 C12 1.461(7) . ?
C7 C8 1.377(7) . ?
C3 C2 1.482(8) . ?
C3 C13 1.388(8) . ?
C3 C4 1.389(8) . ?
C11 C12 1.495(8) . ?
C11 C10 1.390(8) . ?
C11 C20 1.395(8) . ?
C9 C10 1.480(7) . ?
C9 C8 1.498(7) . ?
C6 C5 1.467(7) . ?
C6 C1 1.355(7) . ?
C5 C4 1.501(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(8) . ?
C26 C27 1.387(8) . ?
C26 C31 1.385(8) . ?
C1 C2 1.515(7) . ?
C37 C38 1.366(8) . ?
C37 C42 1.362(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.371(8) . ?
C17 H17 0.9500 . ?
C17 C10 1.394(8) . ?
C17 C18 1.383(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(8) . ?
C4 C16 1.403(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(9) . ?
C34 H34 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.384(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(10) . ?
C23 H23 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.385(8) . ?
C18 H18 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.389(10) . ?
C29 C28 1.379(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.379(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.352(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(10) . ?
C40 H40 0.9500 . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.388(11) . ?
C15 H15 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O2 C8 C7 79.0(6) . . . . ?
Ru1 O2 C8 C9 -102.8(4) . . . . ?
Ru1 O1 C1 C6 79.0(5) . . . . ?
Ru1 O1 C1 C2 -102.6(4) . . . . ?
Ru1 N3 N2 C21 -7.3(6) . . . . ?
Ru1 N3 C26 C27 61.6(6) . . . . ?
Ru1 N3 C26 C31 -117.9(5) . . . . ?
Ru1 N1 C21 N2 6.3(6) . . . . ?
Ru1 N1 C21 C22 -174.9(5) . . . . ?
Ru1 N1 C25 C24 172.7(4) . . . . ?
Ru1 N4 C36 N6 9.3(6) . . . . ?
Ru1 N4 C36 C35 -172.9(5) . . . . ?
Ru1 N4 C32 C33 170.3(4) . . . . ?
Ru1 N5 C37 C38 -103.0(5) . . . . ?
Ru1 N5 C37 C42 77.6(6) . . . . ?
O1 C1 C2 O3 -2.2(7) . . . . ?
O1 C1 C2 C3 178.9(4) . . . . ?
N3 N2 C21 N1 0.3(7) . . . . ?
N3 N2 C21 C22 -178.5(5) . . . . ?
N3 C26 C27 C28 177.9(5) . . . . ?
N3 C26 C31 C30 179.4(6) . . . . ?
N1 C21 C22 C23 1.4(10) . . . . ?
N1 C25 C24 C23 1.2(8) . . . . ?
N4 C36 C35 C34 1.4(9) . . . . ?
N4 C32 C33 C34 1.1(8) . . . . ?
O6 C9 C10 C11 -173.0(5) . . . . ?
O6 C9 C10 C17 4.4(8) . . . . ?
O6 C9 C8 O2 -3.5(7) . . . . ?
O6 C9 C8 C7 174.8(5) . . . . ?
N6 N5 C37 C38 64.7(6) . . . . ?
N6 N5 C37 C42 -114.7(6) . . . . ?
N6 C36 C35 C34 179.1(6) . . . . ?
N5 N6 C36 N4 -1.1(7) . . . . ?
N5 N6 C36 C35 -178.9(5) . . . . ?
N5 C37 C38 C39 -178.6(5) . . . . ?
N5 C37 C42 C41 177.5(6) . . . . ?
N2 N3 C26 C27 -131.2(5) . . . . ?
N2 N3 C26 C31 49.3(7) . . . . ?
N2 C21 C22 C23 -179.9(6) . . . . ?
O4 C5 C4 C3 -170.8(6) . . . . ?
O4 C5 C4 C16 7.8(8) . . . . ?
C21 N1 C25 C24 -0.6(7) . . . . ?
C21 C22 C23 C24 -0.7(10) . . . . ?
C36 N4 C32 C33 -1.2(7) . . . . ?
C36 N6 N5 Ru1 -8.5(6) . . . . ?
C36 N6 N5 C37 -177.0(4) . . . . ?
C36 C35 C34 C33 -1.6(9) . . . . ?
C7 C6 C5 O4 -2.6(8) . . . . ?
C7 C6 C5 C4 179.8(4) . . . . ?
C7 C6 C1 O1 -3.5(7) . . . . ?
C7 C6 C1 C2 178.1(4) . . . . ?
C3 C13 C14 C15 1.3(9) . . . . ?
C3 C4 C16 C15 1.8(8) . . . . ?
C11 C20 C19 C18 1.3(9) . . . . ?
C6 C7 C12 O5 -6.0(8) . . . . ?
C6 C7 C12 C11 177.6(5) . . . . ?
C6 C7 C8 O2 -1.8(7) . . . . ?
C6 C7 C8 C9 -179.9(4) . . . . ?
C6 C5 C4 C3 6.8(8) . . . . ?
C6 C5 C4 C16 -174.7(5) . . . . ?
C6 C1 C2 O3 176.3(5) . . . . ?
C6 C1 C2 C3 -2.6(7) . . . . ?
C5 C6 C1 O1 -177.6(5) . . . . ?
C5 C6 C1 C2 4.0(7) . . . . ?
C5 C4 C16 C15 -176.8(5) . . . . ?
C32 N4 C36 N6 -177.8(5) . . . . ?
C32 N4 C36 C35 0.0(8) . . . . ?
C32 C33 C34 C35 0.4(9) . . . . ?
C26 N3 N2 C21 -175.3(4) . . . . ?
C26 C27 C28 C29 2.7(10) . . . . ?
C26 C31 C30 C29 2.6(11) . . . . ?
C1 C6 C5 O4 171.6(6) . . . . ?
C1 C6 C5 C4 -6.0(8) . . . . ?
C37 C38 C39 C40 1.0(10) . . . . ?
C37 C42 C41 C40 1.3(11) . . . . ?
C12 C7 C6 C5 -64.1(7) . . . . ?
C12 C7 C6 C1 121.6(5) . . . . ?
C12 C7 C8 O2 -178.2(5) . . . . ?
C12 C7 C8 C9 3.6(7) . . . . ?
C12 C11 C10 C9 -7.0(7) . . . . ?
C12 C11 C10 C17 175.6(5) . . . . ?
C12 C11 C20 C19 -177.3(5) . . . . ?
C25 N1 C21 N2 -179.5(5) . . . . ?
C25 N1 C21 C22 -0.7(8) . . . . ?
C25 C24 C23 C22 -0.5(9) . . . . ?
C10 C11 C12 O5 -168.8(6) . . . . ?
C10 C11 C12 C7 7.7(8) . . . . ?
C10 C11 C20 C19 1.2(8) . . . . ?
C10 C9 C8 O2 178.9(4) . . . . ?
C10 C9 C8 C7 -2.8(7) . . . . ?
C10 C17 C18 C19 0.3(8) . . . . ?
C2 C3 C13 C14 -177.4(5) . . . . ?
C2 C3 C4 C5 -5.6(8) . . . . ?
C2 C3 C4 C16 175.8(5) . . . . ?
C8 C7 C6 C5 119.4(5) . . . . ?
C8 C7 C6 C1 -55.0(7) . . . . ?
C8 C7 C12 O5 170.5(6) . . . . ?
C8 C7 C12 C11 -6.0(8) . . . . ?
C8 C9 C10 C11 4.6(7) . . . . ?
C8 C9 C10 C17 -178.1(4) . . . . ?
C13 C3 C2 O3 2.4(8) . . . . ?
C13 C3 C2 C1 -178.7(5) . . . . ?
C13 C3 C4 C5 176.5(5) . . . . ?
C13 C3 C4 C16 -2.0(8) . . . . ?
C13 C14 C15 C16 -1.5(10) . . . . ?
C27 C26 C31 C30 -0.1(10) . . . . ?
C38 C37 C42 C41 -2.0(10) . . . . ?
C38 C39 C40 C41 -1.7(10) . . . . ?
C4 C3 C2 O3 -175.5(5) . . . . ?
C4 C3 C2 C1 3.5(7) . . . . ?
C4 C3 C13 C14 0.5(8) . . . . ?
C4 C16 C15 C14 0.0(9) . . . . ?
C20 C11 C12 O5 9.8(9) . . . . ?
C20 C11 C12 C7 -173.7(5) . . . . ?
C20 C11 C10 C9 174.4(5) . . . . ?
C20 C11 C10 C17 -2.9(8) . . . . ?
C20 C19 C18 C17 -2.0(9) . . . . ?
C31 C26 C27 C28 -2.5(9) . . . . ?
C42 C37 C38 C39 0.9(9) . . . . ?
C42 C41 C40 C39 0.5(11) . . . . ?
C18 C17 C10 C11 2.1(8) . . . . ?
C18 C17 C10 C9 -175.2(5) . . . . ?
C30 C29 C28 C27 -0.3(10) . . . . ?
C28 C29 C30 C31 -2.5(11) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 25.6 2.4 ?
2 0.500 0.000 0.000 17.3 0.3 ?
