#------------------------------------------------------------------------------
#$Date: 2023-12-01 16:40:29 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708700.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_7708700
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         'C27 H33 N2 O9 Ru2'
_chemical_formula_sum            'C27 H33 N2 O9 Ru2'
_chemical_formula_weight         731.69
_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                110.833(6)
_cell_angle_beta                 96.149(6)
_cell_angle_gamma                111.215(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8202(8)
_cell_length_b                   11.3874(8)
_cell_length_c                   14.8695(10)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      20.2180
_cell_measurement_theta_min      2.0050
_cell_volume                     1536.7(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -10.27 349.73   1.00    2.00  81.02  -9.84  31.50    --   360
  2  ω    -66.91 -11.91   1.00    2.00    --   -9.90 113.07  83.51   55
  3  ω    -58.90  -4.90   1.00    2.00    --   -9.90  99.83-125.29   54
  4  ω    -47.88  27.12   1.00    2.00    --   -9.90  79.61 -62.09   75
  5  ω    -41.43  43.57   1.00    2.00    --   -9.90  68.26  62.38   85
  6  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25 -51.92  116
  7  φ   -349.73  10.27   1.00    2.00   6.61  -9.84 -31.50    --   360
  8  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25  92.08  116
;
_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      0.0343625000
_diffrn_orient_matrix_UB_12      0.0634554000
_diffrn_orient_matrix_UB_13      0.0437638000
_diffrn_orient_matrix_UB_21      0.0602927000
_diffrn_orient_matrix_UB_22      0.0153725000
_diffrn_orient_matrix_UB_23      -0.0168965000
_diffrn_orient_matrix_UB_31      -0.0227955000
_diffrn_orient_matrix_UB_32      0.0344771000
_diffrn_orient_matrix_UB_33      -0.0246997000
_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  0.1453
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.016
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62485
_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 pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0685
_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)+(0.0980P)²+1.6409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3366
_reflns_number_total             5405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03076k2.cif
_cod_data_source_block           2d
_cod_database_code               7708700
_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   0.938
_shelx_estimated_absorpt_t_min   0.855
_reflns_odcompleteness_completeness 88.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.84
_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. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C3(H3), C18(H18), C8(H8), C27(H27), C13(H13), C26(H26), C24(H24),
 C25(H25)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C),
 C16(H16A,H16B,H16C), C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.719
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 0.35034(7) 0.84981(7) 0.69981(5) 0.0484(3) Uani 1 1 d . . . . .
Ru2 Ru 0.44847(7) 0.61292(7) 0.73392(5) 0.0481(3) Uani 1 1 d . . . . .
O1 O 0.4450(5) 0.7351(5) 0.6762(4) 0.0440(14) Uani 1 1 d . . . . .
O6 O 0.5731(6) 0.7736(6) 0.8651(4) 0.0524(15) Uani 1 1 d . . . . .
O4 O 0.2587(6) 0.9816(6) 0.7322(4) 0.0545(16) Uani 1 1 d . . . . .
O5 O 0.2038(6) 0.7246(6) 0.5672(4) 0.0537(16) Uani 1 1 d . . . . .
O9 O 0.3283(6) 0.4378(6) 0.6102(4) 0.0531(15) Uani 1 1 d . . . . .
O2 O 0.4755(6) 0.9785(6) 0.8371(4) 0.0533(16) Uani 1 1 d . . . . .
O3 O 0.4657(6) 0.9626(6) 0.6331(4) 0.0550(16) Uani 1 1 d . . . . .
O8 O 0.6266(6) 0.6161(6) 0.6982(4) 0.0511(15) Uani 1 1 d . . . . .
O7 O 0.4527(6) 0.4803(6) 0.7924(4) 0.0585(16) Uani 1 1 d . . . . .
N2 N 0.2726(7) 0.6304(7) 0.7718(5) 0.0486(18) Uani 1 1 d . U . . .
N1 N 0.2400(7) 0.7279(7) 0.7607(5) 0.0522(19) Uani 1 1 d . U . . .
C22 C 0.0833(10) 0.6245(10) 0.8182(7) 0.058(2) Uani 1 1 d . U . . .
C9 C 0.1201(9) 0.7589(9) 0.5275(6) 0.050(2) Uani 1 1 d . . . . .
C21 C 0.1231(10) 0.7221(11) 0.7902(7) 0.067(3) Uani 1 1 d . U . . .
H21 H 0.079376 0.780911 0.789923 0.080 Uiso 1 1 calc R U . . .
C7 C 0.1727(10) 0.9833(10) 0.6660(7) 0.058(2) Uani 1 1 d . . . . .
C2 C 0.5919(10) 1.0790(10) 0.8539(6) 0.054(2) Uani 1 1 d . . . . .
C17 C 0.6296(9) 0.5135(10) 0.6263(6) 0.053(2) Uani 1 1 d . . . . .
C3 C 0.6456(10) 1.1132(10) 0.7818(7) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.737763 1.183043 0.805262 0.081 Uiso 1 1 calc R U . . .
C12 C 0.6486(10) 0.7659(11) 0.9327(6) 0.058(3) Uani 1 1 d . . . . .
C10 C 0.0224(9) 0.6479(9) 0.4296(6) 0.058(3) Uani 1 1 d . . . . .
H10A H 0.072487 0.636579 0.378352 0.087 Uiso 1 1 calc R U . . .
H10B H -0.049589 0.674345 0.410694 0.087 Uiso 1 1 calc R U . . .
H10C H -0.019689 0.559954 0.435599 0.087 Uiso 1 1 calc R U . . .
C18 C 0.5146(11) 0.3913(11) 0.5632(7) 0.068(3) Uani 1 1 d . . . . .
H18 H 0.532752 0.320575 0.517539 0.081 Uiso 1 1 calc R U . . .
C23 C 0.1731(10) 0.5623(10) 0.8083(7) 0.059(2) Uani 1 1 d . U . . .
C19 C 0.3755(10) 0.3590(10) 0.5580(6) 0.057(2) Uani 1 1 d . . . . .
C6 C 0.1488(12) 1.1140(11) 0.7059(7) 0.078(3) Uani 1 1 d . . . . .
H6A H 0.119622 1.123105 0.767215 0.116 Uiso 1 1 calc R U . . .
H6B H 0.076937 1.107304 0.655650 0.116 Uiso 1 1 calc R U . . .
H6C H 0.234399 1.195658 0.720404 0.116 Uiso 1 1 calc R U . . .
C14 C 0.5480(11) 0.5099(10) 0.8672(7) 0.063(3) Uani 1 1 d . . . . .
C8 C 0.1080(9) 0.8815(9) 0.5697(6) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.048997 0.897802 0.528395 0.067 Uiso 1 1 calc R U . . .
C27 C -0.0377(12) 0.5705(11) 0.8581(7) 0.072(3) Uani 1 1 d . . . . .
H27 H -0.103414 0.607860 0.866492 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7473(11) 0.9007(11) 1.0164(7) 0.077(3) Uani 1 1 d . . . . .
H11A H 0.796642 0.965229 0.989271 0.115 Uiso 1 1 calc R U . . .
H11B H 0.813394 0.885153 1.055677 0.115 Uiso 1 1 calc R U . . .
H11C H 0.696744 0.940570 1.059302 0.115 Uiso 1 1 calc R U . . .
C4 C 0.5858(11) 1.0611(10) 0.6804(7) 0.059(3) Uani 1 1 d . . . . .
C13 C 0.6441(11) 0.6434(11) 0.9328(7) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.713408 0.651058 0.982443 0.079 Uiso 1 1 calc R U . . .
C26 C -0.0432(11) 0.4716(13) 0.8792(8) 0.075(3) Uani 1 1 d . . . . .
H26 H -0.116701 0.436855 0.906098 0.090 Uiso 1 1 calc R U . . .
C1 C 0.6666(10) 1.1648(10) 0.9634(6) 0.067(3) Uani 1 1 d . . . . .
H1A H 0.633715 1.235946 0.992014 0.101 Uiso 1 1 calc R U . . .
H1B H 0.765741 1.209868 0.971201 0.101 Uiso 1 1 calc R U . . .
H1C H 0.648884 1.104177 0.998255 0.101 Uiso 1 1 calc R U . . .
C16 C 0.7697(10) 0.5354(12) 0.6141(7) 0.071(3) Uani 1 1 d . . . . .
H16A H 0.827601 0.635197 0.637806 0.106 Uiso 1 1 calc R U . . .
H16B H 0.763358 0.486986 0.543301 0.106 Uiso 1 1 calc R U . . .
H16C H 0.810555 0.498467 0.653021 0.106 Uiso 1 1 calc R U . . .
C24 C 0.1650(12) 0.4569(12) 0.8303(8) 0.079(3) Uani 1 1 d . U . . .
H24 H 0.230160 0.418732 0.822463 0.094 Uiso 1 1 calc R U . . .
C5 C 0.6591(12) 1.1275(12) 0.6195(8) 0.086(4) Uani 1 1 d . . . . .
H5A H 0.665593 1.056395 0.561596 0.129 Uiso 1 1 calc R U . . .
H5B H 0.751932 1.197868 0.660455 0.129 Uiso 1 1 calc R U . . .
H5C H 0.608108 1.171860 0.596592 0.129 Uiso 1 1 calc R U . . .
C15 C 0.5481(12) 0.3855(12) 0.8825(9) 0.088(4) Uani 1 1 d . . . . .
H15A H 0.454941 0.326506 0.880784 0.133 Uiso 1 1 calc R U . . .
H15B H 0.611359 0.417526 0.947413 0.133 Uiso 1 1 calc R U . . .
H15C H 0.578104 0.331890 0.829210 0.133 Uiso 1 1 calc R U . . .
C20 C 0.2706(11) 0.2179(10) 0.4818(7) 0.076(3) Uani 1 1 d . . . . .
H20A H 0.177827 0.211875 0.481223 0.114 Uiso 1 1 calc R U . . .
H20B H 0.280697 0.145787 0.499096 0.114 Uiso 1 1 calc R U . . .
H20C H 0.284934 0.203964 0.415523 0.114 Uiso 1 1 calc R U . . .
C25 C 0.0463(13) 0.4049(12) 0.8679(8) 0.085(4) Uani 1 1 d . . . . .
H25 H 0.029596 0.328175 0.884304 0.102 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
O1 Ru1 O4 176.6(2) . . ?
O1 Ru1 O5 93.4(2) . . ?
O1 Ru1 O2 92.9(2) . . ?
O1 Ru1 O3 91.2(2) . . ?
O1 Ru1 N1 85.1(3) . . ?
O4 Ru1 O3 88.1(2) . . ?
O5 Ru1 O4 90.0(2) . . ?
O5 Ru1 O3 89.7(2) . . ?
O2 Ru1 O4 83.8(2) . . ?
O2 Ru1 O5 172.7(2) . . ?
O2 Ru1 O3 94.0(3) . . ?
O2 Ru1 N1 87.5(3) . . ?
N1 Ru1 O4 95.6(3) . . ?
N1 Ru1 O5 89.1(3) . . ?
N1 Ru1 O3 176.1(3) . . ?
O1 Ru2 O6 91.6(2) . . ?
O1 Ru2 O9 95.2(2) . . ?
O1 Ru2 O8 91.3(2) . . ?
O1 Ru2 O7 178.7(2) . . ?
O1 Ru2 N2 83.7(2) . . ?
O6 Ru2 O8 85.4(2) . . ?
O6 Ru2 N2 91.7(2) . . ?
O9 Ru2 O6 173.1(2) . . ?
O9 Ru2 O8 93.4(2) . . ?
O9 Ru2 N2 90.1(3) . . ?
O8 Ru2 N2 174.2(2) . . ?
O7 Ru2 O6 89.3(2) . . ?
O7 Ru2 O9 83.8(2) . . ?
O7 Ru2 O8 87.8(2) . . ?
O7 Ru2 N2 97.2(3) . . ?
Ru2 O1 Ru1 128.4(3) . . ?
C12 O6 Ru2 125.5(6) . . ?
C7 O4 Ru1 123.7(5) . . ?
C9 O5 Ru1 124.9(5) . . ?
C19 O9 Ru2 122.3(6) . . ?
C2 O2 Ru1 122.9(5) . . ?
C4 O3 Ru1 121.7(6) . . ?
C17 O8 Ru2 122.6(6) . . ?
C14 O7 Ru2 124.4(6) . . ?
N1 N2 Ru2 119.2(5) . . ?
N1 N2 C23 105.7(7) . . ?
C23 N2 Ru2 135.1(6) . . ?
N2 N1 Ru1 121.0(5) . . ?
N2 N1 C21 109.7(7) . . ?
C21 N1 Ru1 129.2(6) . . ?
C21 C22 C23 109.5(10) . . ?
C21 C22 C27 131.9(10) . . ?
C23 C22 C27 118.7(9) . . ?
O5 C9 C10 114.4(8) . . ?
O5 C9 C8 125.9(7) . . ?
C8 C9 C10 119.5(8) . . ?
N1 C21 H21 125.9 . . ?
C22 C21 N1 108.1(9) . . ?
C22 C21 H21 125.9 . . ?
O4 C7 C6 112.1(8) . . ?
O4 C7 C8 125.8(9) . . ?
C8 C7 C6 122.1(9) . . ?
O2 C2 C3 125.3(8) . . ?
O2 C2 C1 113.5(8) . . ?
C3 C2 C1 121.1(9) . . ?
O8 C17 C18 124.8(9) . . ?
O8 C17 C16 114.2(8) . . ?
C18 C17 C16 121.0(8) . . ?
C2 C3 H3 115.0 . . ?
C2 C3 C4 129.9(10) . . ?
C4 C3 H3 115.0 . . ?
O6 C12 C11 116.1(9) . . ?
O6 C12 C13 124.6(9) . . ?
C13 C12 C11 119.3(8) . . ?
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 . . ?
C17 C18 H18 115.8 . . ?
C17 C18 C19 128.5(9) . . ?
C19 C18 H18 115.8 . . ?
N2 C23 C22 107.0(8) . . ?
C24 C23 N2 126.2(9) . . ?
C24 C23 C22 126.8(10) . . ?
O9 C19 C18 126.3(8) . . ?
O9 C19 C20 116.0(9) . . ?
C18 C19 C20 117.6(9) . . ?
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 . . ?
O7 C14 C13 125.1(9) . . ?
O7 C14 C15 114.7(9) . . ?
C13 C14 C15 120.2(9) . . ?
C9 C8 C7 126.6(8) . . ?
C9 C8 H8 116.7 . . ?
C7 C8 H8 116.7 . . ?
C22 C27 H27 123.1 . . ?
C26 C27 C22 113.7(11) . . ?
C26 C27 H27 123.1 . . ?
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 . . ?
O3 C4 C3 125.0(9) . . ?
O3 C4 C5 115.0(8) . . ?
C3 C4 C5 119.9(10) . . ?
C12 C13 C14 126.2(9) . . ?
C12 C13 H13 116.9 . . ?
C14 C13 H13 116.9 . . ?
C27 C26 H26 115.8 . . ?
C27 C26 C25 128.4(13) . . ?
C25 C26 H26 115.8 . . ?
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 . . ?
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 . . ?
C23 C24 H24 123.1 . . ?
C23 C24 C25 113.8(11) . . ?
C25 C24 H24 123.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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 . . ?
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 . . ?
C26 C25 C24 118.6(11) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
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 O1 1.897(5) . ?
Ru1 O4 2.033(6) . ?
Ru1 O5 2.032(5) . ?
Ru1 O2 1.998(5) . ?
Ru1 O3 2.050(6) . ?
Ru1 N1 2.024(7) . ?
Ru2 O1 1.885(5) . ?
Ru2 O6 2.021(5) . ?
Ru2 O9 2.013(6) . ?
Ru2 O8 2.044(6) . ?
Ru2 O7 2.004(6) . ?
Ru2 N2 2.098(7) . ?
O6 C12 1.275(10) . ?
O4 C7 1.291(10) . ?
O5 C9 1.276(10) . ?
O9 C19 1.261(11) . ?
O2 C2 1.283(11) . ?
O3 C4 1.276(11) . ?
O8 C17 1.286(9) . ?
O7 C14 1.285(11) . ?
N2 N1 1.356(9) . ?
N2 C23 1.370(11) . ?
N1 C21 1.370(12) . ?
C22 C21 1.270(13) . ?
C22 C23 1.386(12) . ?
C22 C27 1.514(14) . ?
C9 C10 1.493(10) . ?
C9 C8 1.374(12) . ?
C21 H21 0.9500 . ?
C7 C6 1.522(13) . ?
C7 C8 1.379(11) . ?
C2 C3 1.380(13) . ?
C2 C1 1.509(11) . ?
C17 C18 1.391(13) . ?
C17 C16 1.488(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(12) . ?
C12 C11 1.489(12) . ?
C12 C13 1.378(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.400(13) . ?
C23 C24 1.329(13) . ?
C19 C20 1.504(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 C13 1.388(13) . ?
C14 C15 1.513(14) . ?
C8 H8 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.255(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 C5 1.492(14) . ?
C13 H13 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.422(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.466(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25 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 O4 C7 C6 -165.5(7) . . . . ?
Ru1 O4 C7 C8 14.3(14) . . . . ?
Ru1 O5 C9 C10 180.0(6) . . . . ?
Ru1 O5 C9 C8 -4.5(13) . . . . ?
Ru1 O2 C2 C3 0.8(13) . . . . ?
Ru1 O2 C2 C1 178.3(5) . . . . ?
Ru1 O3 C4 C3 -7.3(13) . . . . ?
Ru1 O3 C4 C5 176.7(7) . . . . ?
Ru1 N1 C21 C22 175.7(7) . . . . ?
Ru2 O6 C12 C11 171.3(6) . . . . ?
Ru2 O6 C12 C13 -8.8(13) . . . . ?
Ru2 O9 C19 C18 -14.0(13) . . . . ?
Ru2 O9 C19 C20 167.1(6) . . . . ?
Ru2 O8 C17 C18 1.8(12) . . . . ?
Ru2 O8 C17 C16 -178.8(6) . . . . ?
Ru2 O7 C14 C13 15.4(14) . . . . ?
Ru2 O7 C14 C15 -166.0(7) . . . . ?
Ru2 N2 N1 Ru1 3.9(8) . . . . ?
Ru2 N2 N1 C21 -179.5(6) . . . . ?
Ru2 N2 C23 C22 179.6(6) . . . . ?
Ru2 N2 C23 C24 -0.2(16) . . . . ?
O6 Ru2 O1 Ru1 -73.9(3) . . . . ?
O6 C12 C13 C14 -7.9(17) . . . . ?
O4 C7 C8 C9 1.8(17) . . . . ?
O5 Ru1 O1 Ru2 -105.4(3) . . . . ?
O5 C9 C8 C7 -7.3(17) . . . . ?
O9 Ru2 O1 Ru1 107.1(4) . . . . ?
O2 Ru1 O1 Ru2 70.7(4) . . . . ?
O2 C2 C3 C4 7.4(18) . . . . ?
O3 Ru1 O1 Ru2 164.8(3) . . . . ?
O8 Ru2 O1 Ru1 -159.4(3) . . . . ?
O8 C17 C18 C19 6.0(16) . . . . ?
O7 C14 C13 C12 4.3(17) . . . . ?
N2 Ru2 O1 Ru1 17.6(4) . . . . ?
N2 N1 C21 C22 -0.4(11) . . . . ?
N2 C23 C24 C25 -179.8(9) . . . . ?
N1 Ru1 O1 Ru2 -16.5(4) . . . . ?
N1 N2 C23 C22 -0.3(10) . . . . ?
N1 N2 C23 C24 179.9(10) . . . . ?
C22 C23 C24 C25 0.4(16) . . . . ?
C22 C27 C26 C25 -1.6(16) . . . . ?
C21 C22 C23 N2 0.1(11) . . . . ?
C21 C22 C23 C24 179.9(11) . . . . ?
C21 C22 C27 C26 -179.3(11) . . . . ?
C2 C3 C4 O3 -3.5(18) . . . . ?
C2 C3 C4 C5 172.4(11) . . . . ?
C17 C18 C19 O9 1.0(17) . . . . ?
C17 C18 C19 C20 179.9(9) . . . . ?
C10 C9 C8 C7 167.9(10) . . . . ?
C23 N2 N1 Ru1 -176.1(6) . . . . ?
C23 N2 N1 C21 0.5(10) . . . . ?
C23 C22 C21 N1 0.2(12) . . . . ?
C23 C22 C27 C26 0.3(13) . . . . ?
C23 C24 C25 C26 -1.5(15) . . . . ?
C6 C7 C8 C9 -178.4(10) . . . . ?
C27 C22 C21 N1 179.8(9) . . . . ?
C27 C22 C23 N2 -179.6(8) . . . . ?
C27 C22 C23 C24 0.2(16) . . . . ?
C27 C26 C25 C24 2.3(17) . . . . ?
C11 C12 C13 C14 172.0(10) . . . . ?
C1 C2 C3 C4 -169.9(10) . . . . ?
C16 C17 C18 C19 -173.4(10) . . . . ?
C15 C14 C13 C12 -174.2(10) . . . . ?
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 0.000 163.0 25.7 ?
