#------------------------------------------------------------------------------
#$Date: 2021-11-05 02:01:28 +0200 (Fri, 05 Nov 2021) $
#$Revision: 270312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708702.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_7708702
loop_
_publ_author_name
'Lahiri, Goutam Kumar'
'Bera, Sudip Kumar'
_publ_section_title
;
 Structural and electronic forms of doubly oxido/Pz and triply oxido/(Pz)2
 bridged mixed valent and isovalent diruthenium complexes (Pz=Pyrazolate)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03076K
_journal_year                    2021
_chemical_formula_moiety         'C25 H35 N2 O9 Ru2'
_chemical_formula_sum            'C25 H35 N2 O9 Ru2'
_chemical_formula_weight         709.69
_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             2021-07-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-25 deposited with the CCDC.	2021-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                99.002(4)
_cell_angle_beta                 105.311(4)
_cell_angle_gamma                107.152(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7709(4)
_cell_length_b                   11.4776(4)
_cell_length_c                   13.8804(7)
_cell_measurement_reflns_used    11700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6870
_cell_measurement_theta_min      3.3990
_cell_volume                     1529.46(13)
_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 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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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    2.00    -- -101.00   0.00-180.00  180
  2  ω   -122.00  58.00   1.00    2.00    --  -32.00   0.00 108.00  180
  3  ω   -135.00 -11.00   1.00    2.00    -- -101.00  72.00  36.00  124
  4  ω   -135.00 -18.00   1.00    2.00    -- -101.00  72.00-108.00  117
  5  ω   -113.00 -15.00   1.00    2.00    -- -101.00  72.00 108.00   98
  6  ω   -105.00 -17.00   1.00    2.00    -- -101.00  72.00 -36.00   88
  7  ω   -112.00 -22.00   1.00    2.00    -- -101.00  72.00-180.00   90
  8  ω    -66.00 -15.00   1.00    2.00    --  -32.00  72.00-180.00   51
  9  ω    -58.00 -14.00   1.00    2.00    --  -32.00  72.00 -36.00   44
 10  ω   -191.00 -77.00   1.00    2.00    -- -101.00 -72.00 -36.00  114
 11  ω   -187.00 -79.00   1.00    2.00    -- -101.00 -72.00  36.00  108
 12  ω   -191.00-161.00   1.00    2.00    -- -101.00 -72.00 108.00   30
 13  ω    -44.00 -14.00   1.00    2.00    --  -32.00 -72.00  36.00   30
 14  ω   -189.00-125.00   1.00    2.00    -- -101.00 -72.00-108.00   64
 15  ω   -186.00-136.00   1.00    2.00    -- -101.00 -72.00-180.00   50
 16  ω   -191.00 -11.00   1.00    2.00    -- -101.00   0.00-108.00  180
 17  ω    -78.00   2.00   1.00    2.00    --  -32.00 -72.00 -36.00   80
 18  ω    -69.00 -14.00   1.00    2.00    --  -32.00 -72.00-180.00   55
 19  ω    -66.00 -12.00   1.00    2.00    --  -32.00  72.00 108.00   54
 20  ω    -80.00 -14.00   1.00    2.00    --  -32.00 -72.00-108.00   66
 21  ω    -60.00 -15.00   1.00    2.00    --  -32.00 -72.00 108.00   45
 22  ω   -168.00 -46.00   1.00    2.00    -- -101.00   0.00 108.00  122
 23  ω    -30.00  58.00   1.00    2.00    --  -32.00  72.00-108.00   88
 24  ω    -44.00 -14.00   1.00    2.00    --  -32.00  72.00  36.00   30
 25  ω    -44.00 -14.00   1.00    2.00    --  -32.00   0.00-180.00   30
 26  ω   -160.00-130.00   1.00    2.00    -- -101.00   0.00  36.00   30
 27  ω   -191.00 -11.00   1.00    2.00    -- -101.00   0.00 -36.00  180
 28  ω   -122.00 -58.00   1.00    2.00    --  -32.00   0.00-108.00   64
;
_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      0.1190519000
_diffrn_orient_matrix_UB_12      -0.0501285000
_diffrn_orient_matrix_UB_13      0.0292226000
_diffrn_orient_matrix_UB_21      0.1016593000
_diffrn_orient_matrix_UB_22      0.1358368000
_diffrn_orient_matrix_UB_23      0.0518356000
_diffrn_orient_matrix_UB_31      -0.0247493000
_diffrn_orient_matrix_UB_32      -0.0114729000
_diffrn_orient_matrix_UB_33      0.1030343000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22577
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        64.982
_diffrn_reflns_theta_max         64.982
_diffrn_reflns_theta_min         3.413
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24561
_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 pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.152
_refine_diff_density_max         3.431
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0672
_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)+(0.1376P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4432
_reflns_number_total             5128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03076k2.cif
_cod_data_source_block           2c
_cod_original_cell_volume        1529.46(12)
_cod_database_code               7708702
_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   0.361
_shelx_estimated_absorpt_t_min   0.179
_reflns_odcompleteness_completeness 95.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.66
_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:
 C23(H23), C18(H18), C8(H8), C3(H3), C13(H13)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C20(H20A,H20B,
 H20C), C16(H16A,H16B,H16C), C1(H1A,H1B,H1C), C25(H25A,H25B,H25C), C6(H6A,H6B,
 H6C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_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 4.239
_oxdiff_exptl_absorpt_empirical_full_min 0.313
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 0.47392(4) 0.75178(3) 0.23635(3) 0.0209(2) Uani 1 1 d . . . . .
Ru2 Ru 0.19956(4) 0.59224(3) 0.29649(3) 0.0201(2) Uani 1 1 d . . . . .
O5 O 0.3515(4) 0.7375(4) 0.0929(3) 0.0253(9) Uani 1 1 d . . . . .
O2 O 0.6057(4) 0.7611(4) 0.3737(3) 0.0253(10) Uani 1 1 d . . . . .
O6 O 0.3210(4) 0.5879(4) 0.4346(3) 0.0244(10) Uani 1 1 d . . . . .
O8 O 0.1230(4) 0.7060(3) 0.3753(3) 0.0252(9) Uani 1 1 d . . . . .
O4 O 0.6397(4) 0.7966(4) 0.1854(3) 0.0305(9) Uani 1 1 d . . . . .
O7 O 0.0439(4) 0.4459(3) 0.3026(3) 0.0284(9) Uani 1 1 d . . . . .
O9 O 0.0681(4) 0.5733(4) 0.1577(3) 0.0249(9) Uani 1 1 d . . . . .
O1 O 0.3307(4) 0.7272(3) 0.2871(3) 0.0260(9) Uani 1 1 d . . . . .
O3 O 0.5132(4) 0.9427(3) 0.2700(3) 0.0289(9) Uani 1 1 d . . . . .
N2 N 0.2931(4) 0.4896(4) 0.2233(3) 0.0224(10) Uani 1 1 d . . . . .
N1 N 0.4104(5) 0.5560(4) 0.2041(4) 0.0247(10) Uani 1 1 d . . . . .
C23 C 0.3744(6) 0.3531(5) 0.1567(4) 0.0256(13) Uani 1 1 d . . . . .
H23 H 0.383817 0.277132 0.131913 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4594(6) 0.4733(5) 0.1631(4) 0.0242(12) Uani 1 1 d . . . . .
C9 C 0.3939(7) 0.7894(5) 0.0269(5) 0.0307(14) Uani 1 1 d . . . . .
C24 C 0.2744(6) 0.3694(5) 0.1943(4) 0.0253(13) Uani 1 1 d . . . . .
C21 C 0.5879(7) 0.5109(6) 0.1370(6) 0.0391(16) Uani 1 1 d . . . . .
H21A H 0.582007 0.564471 0.090611 0.059 Uiso 1 1 calc R U . . .
H21B H 0.600482 0.436964 0.104430 0.059 Uiso 1 1 calc R U . . .
H21C H 0.664613 0.555533 0.198910 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0218(5) 0.7342(5) 0.3282(4) 0.0238(12) Uani 1 1 d . . . . .
C19 C -0.0308(6) 0.6167(5) 0.1461(4) 0.0271(13) Uani 1 1 d . . . . .
C5 C 0.5726(7) 1.1438(6) 0.3774(6) 0.0391(16) Uani 1 1 d . . . . .
H5A H 0.612736 1.183496 0.331507 0.059 Uiso 1 1 calc R U . . .
H5B H 0.624817 1.190815 0.447519 0.059 Uiso 1 1 calc R U . . .
H5C H 0.479497 1.141519 0.362410 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6539(6) 0.8587(5) 0.4492(5) 0.0309(13) Uani 1 1 d . . . . .
C18 C -0.0526(6) 0.6927(5) 0.2222(4) 0.0299(13) Uani 1 1 d . . . . .
H18 H -0.126077 0.720099 0.200498 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2806(7) 0.7779(6) -0.0697(5) 0.0419(17) Uani 1 1 d . . . . .
H10A H 0.231824 0.690444 -0.104903 0.063 Uiso 1 1 calc R U . . .
H10B H 0.320068 0.821181 -0.114302 0.063 Uiso 1 1 calc R U . . .
H10C H 0.218181 0.814609 -0.051171 0.063 Uiso 1 1 calc R U . . .
C20 C -0.1215(6) 0.5833(6) 0.0366(5) 0.0360(15) Uani 1 1 d . . . . .
H20A H -0.070627 0.624868 -0.003140 0.054 Uiso 1 1 calc R U . . .
H20B H -0.198811 0.609720 0.033724 0.054 Uiso 1 1 calc R U . . .
H20C H -0.153609 0.493670 0.008869 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6448(6) 0.8489(5) 0.1106(5) 0.0293(13) Uani 1 1 d . . . . .
C8 C 0.5305(7) 0.8500(5) 0.0372(5) 0.0312(14) Uani 1 1 d . . . . .
H8 H 0.546844 0.896195 -0.010349 0.037 Uiso 1 1 calc R U . . .
C16 C -0.0191(6) 0.8237(5) 0.3947(5) 0.0352(15) Uani 1 1 d . . . . .
H16A H 0.020449 0.826656 0.466057 0.053 Uiso 1 1 calc R U . . .
H16B H -0.117500 0.794831 0.376099 0.053 Uiso 1 1 calc R U . . .
H16C H 0.013832 0.906466 0.384172 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6391(6) 0.9750(6) 0.4474(5) 0.0360(15) Uani 1 1 d . . . . .
H3 H 0.677694 1.035491 0.510271 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5736(5) 1.0118(5) 0.3632(5) 0.0296(14) Uani 1 1 d . . . . .
C14 C 0.0398(6) 0.4062(5) 0.3835(4) 0.0317(14) Uani 1 1 d . . . . .
C12 C 0.2819(6) 0.5217(5) 0.4936(4) 0.0280(13) Uani 1 1 d . . . . .
C1 C 0.7343(7) 0.8415(7) 0.5488(5) 0.0422(16) Uani 1 1 d . . . . .
H1A H 0.681212 0.766472 0.562456 0.063 Uiso 1 1 calc R U . . .
H1B H 0.754370 0.913010 0.604176 0.063 Uiso 1 1 calc R U . . .
H1C H 0.818825 0.833859 0.543514 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1538(7) 0.2666(6) 0.2018(6) 0.0432(17) Uani 1 1 d . . . . .
H25A H 0.166425 0.267332 0.273015 0.065 Uiso 1 1 calc R U . . .
H25B H 0.148398 0.186208 0.164936 0.065 Uiso 1 1 calc R U . . .
H25C H 0.070277 0.281176 0.172188 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1470(7) 0.4409(6) 0.4735(5) 0.0384(16) Uani 1 1 d . . . . .
H13 H 0.128525 0.407193 0.527026 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7849(7) 0.9096(7) 0.1045(6) 0.0483(19) Uani 1 1 d . . . . .
H6A H 0.840651 0.973934 0.166959 0.072 Uiso 1 1 calc R U . . .
H6B H 0.777277 0.946611 0.046731 0.072 Uiso 1 1 calc R U . . .
H6C H 0.826611 0.847178 0.095756 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3910(7) 0.5348(6) 0.5909(5) 0.0403(17) Uani 1 1 d . . . . .
H11A H 0.469025 0.609361 0.603426 0.060 Uiso 1 1 calc R U . . .
H11B H 0.418380 0.462321 0.584551 0.060 Uiso 1 1 calc R U . . .
H11C H 0.355828 0.541024 0.647554 0.060 Uiso 1 1 calc R U . . .
C15 C -0.0971(7) 0.3082(6) 0.3688(5) 0.0398(16) Uani 1 1 d . . . . .
H15A H -0.169187 0.325649 0.322633 0.060 Uiso 1 1 calc R U . . .
H15B H -0.111674 0.310312 0.434244 0.060 Uiso 1 1 calc R U . . .
H15C H -0.097785 0.226229 0.340024 0.060 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 0.0181 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
O5 Ru1 O4 88.74(17) . . ?
O5 Ru1 O3 88.54(15) . . ?
O5 Ru1 N1 89.64(17) . . ?
O2 Ru1 O5 175.33(16) . . ?
O2 Ru1 O4 87.29(17) . . ?
O2 Ru1 O3 93.54(15) . . ?
O2 Ru1 N1 88.80(16) . . ?
O4 Ru1 O3 84.57(16) . . ?
O4 Ru1 N1 102.25(17) . . ?
O1 Ru1 O5 92.20(17) . . ?
O1 Ru1 O2 91.97(18) . . ?
O1 Ru1 O4 174.75(15) . . ?
O1 Ru1 O3 90.29(16) . . ?
O1 Ru1 N1 82.92(17) . . ?
O3 Ru1 N1 172.90(17) . . ?
O6 Ru2 O8 88.70(15) . . ?
O6 Ru2 N2 88.85(17) . . ?
O8 Ru2 N2 175.10(15) . . ?
O7 Ru2 O6 89.99(16) . . ?
O7 Ru2 O8 85.98(16) . . ?
O7 Ru2 N2 98.26(17) . . ?
O9 Ru2 O6 172.83(15) . . ?
O9 Ru2 O8 94.32(15) . . ?
O9 Ru2 O7 83.75(16) . . ?
O9 Ru2 N2 88.60(16) . . ?
O1 Ru2 O6 93.01(17) . . ?
O1 Ru2 O8 91.95(16) . . ?
O1 Ru2 O7 176.31(15) . . ?
O1 Ru2 O9 93.38(17) . . ?
O1 Ru2 N2 83.95(17) . . ?
C9 O5 Ru1 124.3(4) . . ?
C2 O2 Ru1 121.9(4) . . ?
C12 O6 Ru2 125.8(4) . . ?
C17 O8 Ru2 121.1(3) . . ?
C7 O4 Ru1 123.9(4) . . ?
C14 O7 Ru2 124.9(3) . . ?
C19 O9 Ru2 122.7(4) . . ?
Ru2 O1 Ru1 136.0(2) . . ?
C4 O3 Ru1 121.2(3) . . ?
N1 N2 Ru2 117.7(3) . . ?
C24 N2 Ru2 135.2(4) . . ?
C24 N2 N1 106.9(4) . . ?
N2 N1 Ru1 119.2(3) . . ?
C22 N1 Ru1 132.4(4) . . ?
C22 N1 N2 108.4(4) . . ?
C22 C23 H23 127.2 . . ?
C24 C23 H23 127.2 . . ?
C24 C23 C22 105.7(5) . . ?
N1 C22 C23 108.0(5) . . ?
N1 C22 C21 123.4(5) . . ?
C23 C22 C21 128.4(5) . . ?
O5 C9 C10 114.3(6) . . ?
O5 C9 C8 125.4(5) . . ?
C8 C9 C10 120.2(6) . . ?
N2 C24 C23 111.0(5) . . ?
N2 C24 C25 122.3(5) . . ?
C23 C24 C25 126.6(5) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8 C17 C18 126.8(5) . . ?
O8 C17 C16 115.6(5) . . ?
C18 C17 C16 117.6(5) . . ?
O9 C19 C18 126.3(5) . . ?
O9 C19 C20 113.2(5) . . ?
C18 C19 C20 120.3(5) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
O2 C2 C3 127.0(5) . . ?
O2 C2 C1 114.1(5) . . ?
C3 C2 C1 119.0(5) . . ?
C17 C18 H18 115.9 . . ?
C19 C18 C17 128.3(5) . . ?
C19 C18 H18 115.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C7 C8 124.0(6) . . ?
O4 C7 C6 116.2(5) . . ?
C8 C7 C6 119.9(6) . . ?
C9 C8 H8 116.5 . . ?
C7 C8 C9 126.9(6) . . ?
C7 C8 H8 116.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C3 H3 116.0 . . ?
C4 C3 C2 128.0(6) . . ?
C4 C3 H3 116.0 . . ?
O3 C4 C5 114.5(5) . . ?
O3 C4 C3 126.0(5) . . ?
C3 C4 C5 119.6(6) . . ?
O7 C14 C13 125.7(6) . . ?
O7 C14 C15 112.9(5) . . ?
C13 C14 C15 121.3(6) . . ?
O6 C12 C13 124.8(5) . . ?
O6 C12 C11 115.6(5) . . ?
C13 C12 C11 119.6(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C13 C12 126.9(6) . . ?
C14 C13 H13 116.6 . . ?
C12 C13 H13 116.6 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 O5 2.028(4) . ?
Ru1 O2 2.019(4) . ?
Ru1 O4 2.047(4) . ?
Ru1 O1 1.826(4) . ?
Ru1 O3 2.057(3) . ?
Ru1 N1 2.082(4) . ?
Ru2 O6 2.033(4) . ?
Ru2 O8 2.061(4) . ?
Ru2 O7 2.024(4) . ?
Ru2 O9 2.003(4) . ?
Ru2 O1 1.811(4) . ?
Ru2 N2 2.074(5) . ?
O5 C9 1.278(8) . ?
O2 C2 1.276(7) . ?
O6 C12 1.269(7) . ?
O8 C17 1.272(6) . ?
O4 C7 1.284(7) . ?
O7 C14 1.283(7) . ?
O9 C19 1.287(7) . ?
O3 C4 1.287(7) . ?
N2 N1 1.387(7) . ?
N2 C24 1.313(7) . ?
N1 C22 1.338(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.387(8) . ?
C23 C24 1.362(8) . ?
C22 C21 1.482(9) . ?
C9 C10 1.513(8) . ?
C9 C8 1.387(9) . ?
C24 C25 1.515(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 C18 1.404(8) . ?
C17 C16 1.512(8) . ?
C19 C18 1.377(8) . ?
C19 C20 1.490(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C4 1.501(8) . ?
C2 C3 1.393(8) . ?
C2 C1 1.502(9) . ?
C18 H18 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C7 C8 1.379(8) . ?
C7 C6 1.495(9) . ?
C8 H8 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.392(9) . ?
C14 C13 1.365(8) . ?
C14 C15 1.508(9) . ?
C12 C13 1.400(9) . ?
C12 C11 1.491(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C13 H13 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
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 O5 C9 C10 -173.1(4) . . . . ?
Ru1 O5 C9 C8 8.3(8) . . . . ?
Ru1 O2 C2 C3 -8.0(9) . . . . ?
Ru1 O2 C2 C1 172.0(4) . . . . ?
Ru1 O4 C7 C8 -18.9(7) . . . . ?
Ru1 O4 C7 C6 162.1(4) . . . . ?
Ru1 O3 C4 C5 -169.8(4) . . . . ?
Ru1 O3 C4 C3 11.4(8) . . . . ?
Ru1 N1 C22 C23 -178.5(4) . . . . ?
Ru1 N1 C22 C21 5.0(8) . . . . ?
Ru2 O6 C12 C13 -0.7(8) . . . . ?
Ru2 O6 C12 C11 179.8(4) . . . . ?
Ru2 O8 C17 C18 1.8(8) . . . . ?
Ru2 O8 C17 C16 -177.0(4) . . . . ?
Ru2 O7 C14 C13 -11.4(9) . . . . ?
Ru2 O7 C14 C15 171.9(4) . . . . ?
Ru2 O9 C19 C18 7.9(8) . . . . ?
Ru2 O9 C19 C20 -175.7(4) . . . . ?
Ru2 N2 N1 Ru1 -5.8(4) . . . . ?
Ru2 N2 N1 C22 176.0(3) . . . . ?
Ru2 N2 C24 C23 -174.5(4) . . . . ?
Ru2 N2 C24 C25 6.5(8) . . . . ?
O5 Ru1 O1 Ru2 87.6(3) . . . . ?
O5 C9 C8 C7 10.9(10) . . . . ?
O2 Ru1 O1 Ru2 -90.4(3) . . . . ?
O2 C2 C3 C4 -2.5(11) . . . . ?
O6 Ru2 O1 Ru1 88.2(3) . . . . ?
O6 C12 C13 C14 9.3(11) . . . . ?
O8 Ru2 O1 Ru1 177.0(3) . . . . ?
O8 C17 C18 C19 -2.1(10) . . . . ?
O4 C7 C8 C9 -4.8(10) . . . . ?
O7 C14 C13 C12 -2.5(11) . . . . ?
O9 Ru2 O1 Ru1 -88.5(3) . . . . ?
O9 C19 C18 C17 -3.5(10) . . . . ?
O3 Ru1 O1 Ru2 176.1(3) . . . . ?
N2 Ru2 O1 Ru1 -0.3(3) . . . . ?
N2 N1 C22 C23 -0.6(6) . . . . ?
N2 N1 C22 C21 -177.1(5) . . . . ?
N1 Ru1 O1 Ru2 -1.8(3) . . . . ?
N1 N2 C24 C23 0.1(6) . . . . ?
N1 N2 C24 C25 -178.9(5) . . . . ?
C22 C23 C24 N2 -0.4(6) . . . . ?
C22 C23 C24 C25 178.5(5) . . . . ?
C24 N2 N1 Ru1 178.5(3) . . . . ?
C24 N2 N1 C22 0.3(5) . . . . ?
C24 C23 C22 N1 0.7(6) . . . . ?
C24 C23 C22 C21 176.9(6) . . . . ?
C2 C3 C4 O3 0.4(11) . . . . ?
C2 C3 C4 C5 -178.3(6) . . . . ?
C10 C9 C8 C7 -167.6(6) . . . . ?
C20 C19 C18 C17 -179.7(6) . . . . ?
C16 C17 C18 C19 176.7(6) . . . . ?
C1 C2 C3 C4 177.4(6) . . . . ?
C6 C7 C8 C9 174.2(6) . . . . ?
C11 C12 C13 C14 -171.2(7) . . . . ?
C15 C14 C13 C12 173.9(6) . . . . ?
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 0.000 142.3 37.9 ?
2 0.148 0.983 0.653 7.3 0.0 ?
3 0.852 0.017 0.347 7.3 0.0 ?
