#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:08:20 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717719.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_7717719
loop_
_publ_author_name
'Misawa-Suzuki, Tomoyo'
'Kataoka, Yusuke'
'Mafune, Sota'
'Niwa, Teresa'
'Nagao, Hirotaka'
_publ_section_title
;
 Ru(IV)-Ru(IV), Ru(III)-Ru(IV), and Ru(III)-Ru(III) complexes having a
 sulfato bridging ligand on the doubly oxido-/hydroxido-bridged core, and
 their crystallographic and electronic structures.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2937
_journal_page_last               2949
_journal_paper_doi               10.1039/d4dt02833c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C29 H35 N6 O5 Ru2, 3(Cl O4), 0.25(O)'
_chemical_formula_sum            'C29 H35 Cl3 N6 O17.25 Ru2'
_chemical_formula_weight         1052.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-19 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.5280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.22590(10)
_cell_length_b                   15.87400(10)
_cell_length_c                   19.5308(2)
_cell_measurement_reflns_used    21186
_cell_measurement_temperature    566.15
_cell_measurement_theta_max      77.1290
_cell_measurement_theta_min      3.5230
_cell_volume                     3887.92(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_temperature      566.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 121.00   0.50    0.25    --  108.68  37.00  60.00   50
  2  ω    126.00 172.00   0.50    0.25    --  108.68  37.00  60.00   92
  3  ω    114.00 139.00   0.50    0.25    --  108.68 124.00 138.00   50
  4  ω     98.00 166.00   0.50    0.25    --  108.68 125.00   0.00  136
  5  ω    101.00 126.00   0.50    0.25    --  108.68 146.00 -55.00   50
  6  ω    -27.00  27.00   0.50    0.06    --  -48.88  19.00   0.00  108
  7  ω    -27.00  26.00   0.50    0.06    --  -48.88  19.00  60.00  106
  8  ω     -2.00  27.00   0.50    0.06    --  -48.88  19.00  90.00   58
  9  ω    -62.00 -21.00   0.50    0.25    --  -91.75  57.00   0.00   82
 10  ω    -57.00 -32.00   0.50    0.25    --  -91.75  57.00 -60.00   50
 11  ω    -86.00 -61.00   0.50    0.25    --  -91.75 146.00 -55.00   50
 12  ω    -81.00 -25.00   0.50    0.06    --  -48.88 124.00 138.00  112
 13  ω   -155.00-123.00   0.50    0.25    --  -91.75 -57.00 150.00   64
 14  ω   -120.00 -94.00   0.50    0.25    --  -91.75 -57.00 150.00   52
 15  ω   -136.00-103.00   0.50    0.25    --  -91.75-124.00  59.00   66
 16  ω    -99.00 -61.00   0.50    0.06    --  -48.88-146.00-106.00   76
 17  ω   -105.00 -61.00   0.50    0.25    --  -91.75-146.00-106.00   88
 18  ω   -162.00 -75.00   0.50    0.25    --  -91.75-125.00  30.00  174
 19  ω   -111.00 -75.00   0.50    0.06    --  -48.88-125.00 120.00   72
 20  ω     72.00 103.00   0.50    0.25    --  108.68 -99.00 120.00   62
 21  ω     76.00 102.00   0.50    0.25    --  108.68 -99.00 150.00   52
 22  ω     68.00 102.00   0.50    0.25    --  108.68-124.00  59.00   68
 23  ω     38.00 103.00   0.50    0.25    --  108.68 -99.00  90.00  130
 24  ω     38.00  67.00   0.50    0.25    --  108.68 -99.00 120.00   58
 25  ω     49.00 101.00   0.50    0.25    --  108.68 -99.00  60.00  104
 26  ω     55.00  80.00   0.50    0.06    --   48.88-124.00  59.00   50
 27  ω     54.00  79.00   0.50    0.06    --   48.88-146.00-106.00   50
 28  ω     83.00 111.00   0.50    0.25    --  108.68-146.00-106.00   56
 29  ω     38.00  67.00   0.50    0.25    --  108.68 -57.00 -90.00   58
 30  ω     36.00  67.00   0.50    0.25    --  108.68 -57.00-120.00   62
 31  ω     36.00  61.00   0.50    0.25    --  108.68 -57.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1113307000
_diffrn_orient_matrix_UB_12      0.0152795000
_diffrn_orient_matrix_UB_13      0.0070188000
_diffrn_orient_matrix_UB_21      -0.0137630000
_diffrn_orient_matrix_UB_22      -0.0954857000
_diffrn_orient_matrix_UB_23      0.0078658000
_diffrn_orient_matrix_UB_31      0.0501088000
_diffrn_orient_matrix_UB_32      0.0078239000
_diffrn_orient_matrix_UB_33      0.0825326000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.114
_diffrn_reflns_theta_min         3.524
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7902
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0451
_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)+(0.0700P)²+7.5536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7281
_reflns_number_total             7902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02833c2.cif
_cod_data_source_block           exp_495_auto
_cod_depositor_comments
'Adding full bibliography for 7717718--7717722.cif.'
_cod_database_code               7717719
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C29H37N6O17Cl3Ru2
_chemical_oxdiff_usercomment     298K
_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   0.776
_shelx_estimated_absorpt_t_min   0.175
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-Cl2
 1.41 with sigma of 0.02
 Cl2-O12
 1.41 with sigma of 0.02
 O11-Cl2
 1.41 with sigma of 0.02
 O6-Cl2
 1.41 with sigma of 0.02
 O7-Cl1
 1.41 with sigma of 0.02
 O10-Cl1
 1.41 with sigma of 0.02
 Cl3-O16
 1.41 with sigma of 0.02
 Cl3-O20
 1.41 with sigma of 0.02
 Cl4-O15
 1.41 with sigma of 0.02
 Cl4-O21
 1.41 with sigma of 0.02
 O19-Cl4
 1.41 with sigma of 0.02
 Cl4-O17
 1.41 with sigma of 0.02
 O21-O15
 2.2 with sigma of 0.04
 O20-O18
 2.2 with sigma of 0.04
 O18-O20
 2.2 with sigma of 0.04
 O18-O16
 2.2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O16 \\sim O17: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O18 \\sim O19: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O15 \\sim O14: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(O22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O10) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Cl4) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(O18) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 O7, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, O10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl3(0.4) O22(0.25) O18(0.4) O14(0.4) O16(0.4) O15(0.6) O17(0.6)
 O19(0.6) Cl4(0.6) O20(0.4) O21(0.6)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C3(H3A,H3B), C15(H15A,H15B), C1(H1A,H1B),
 C4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C23(H23), C27(H27), C9(H9), C25(H25), C6(H6), C26(H26), C14(H14),
 C20(H20), C22(H22), C8(H8), C11(H11), C21(H21), C13(H13), C12(H12), C7(H7)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C16(H16A,H16B,H16C)
6.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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 1.842
_oxdiff_exptl_absorpt_empirical_full_min 0.563
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ru2 Ru 0.78233(2) 0.18856(2) 0.63575(2) 0.02714(10) Uani 1 1 d . . . . .
Ru1 Ru 0.59646(2) 0.25558(2) 0.58891(2) 0.02688(10) Uani 1 1 d . . . . .
O1 O 0.6461(2) 0.14122(17) 0.56604(14) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.7270(2) 0.29559(18) 0.66756(14) 0.0340(6) Uani 1 1 d . . . . .
O4 O 0.8156(2) 0.25828(18) 0.55588(15) 0.0366(6) Uani 1 1 d . . . . .
O3 O 0.6475(2) 0.30445(18) 0.50580(15) 0.0350(6) Uani 1 1 d . . . . .
N3 N 0.5273(3) 0.2169(2) 0.66358(17) 0.0328(7) Uani 1 1 d . . . . .
N2 N 0.5240(3) 0.3683(2) 0.59783(17) 0.0327(7) Uani 1 1 d . . . . .
N6 N 0.7702(3) 0.1122(2) 0.71688(16) 0.0313(6) Uani 1 1 d . . . . .
N4 N 0.9351(2) 0.2148(2) 0.71017(17) 0.0316(7) Uani 1 1 d . . . . .
N5 N 0.8663(3) 0.0886(2) 0.61208(17) 0.0344(7) Uani 1 1 d . . . . .
N1 N 0.4421(2) 0.2358(2) 0.51505(18) 0.0326(7) Uani 1 1 d . . . . .
O5 O 0.7692(3) 0.3333(3) 0.45554(19) 0.0573(9) Uani 1 1 d . . . . .
H5 H 0.830172 0.320232 0.457955 0.086 Uiso 1 1 calc R U . . .
C10 C 0.4219(3) 0.2021(3) 0.6359(2) 0.0374(8) Uani 1 1 d . . . . .
C24 C 0.8571(3) 0.1124(3) 0.7770(2) 0.0346(8) Uani 1 1 d . . . . .
C5 C 0.4336(3) 0.3854(3) 0.5435(2) 0.0383(9) Uani 1 1 d . . . . .
C28 C 0.6944(3) 0.0529(3) 0.7104(2) 0.0384(9) Uani 1 1 d . . . . .
H28 H 0.635301 0.052094 0.668903 0.046 Uiso 1 1 calc R U . . .
C19 C 0.9731(3) 0.0941(3) 0.6403(2) 0.0380(9) Uani 1 1 d . . . . .
C23 C 0.8233(4) 0.0214(3) 0.5712(2) 0.0434(9) Uani 1 1 d . . . . .
H23 H 0.749507 0.016543 0.553045 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7022(4) -0.0062(3) 0.7632(3) 0.0483(11) Uani 1 1 d . . . . .
H27 H 0.648616 -0.045950 0.757894 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3330(4) 0.1715(4) 0.3953(3) 0.0545(12) Uani 1 1 d . . . . .
H2A H 0.336690 0.130178 0.360335 0.082 Uiso 1 1 calc R U . . .
H2B H 0.312771 0.224910 0.371880 0.082 Uiso 1 1 calc R U . . .
H2C H 0.281038 0.154450 0.417473 0.082 Uiso 1 1 calc R U . . .
C17 C 1.0148(3) 0.1718(3) 0.6817(2) 0.0423(9) Uani 1 1 d . . . . .
H17A H 1.036738 0.210743 0.650867 0.051 Uiso 1 1 calc R U . . .
H17B H 1.077428 0.157702 0.722026 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5564(4) 0.4212(3) 0.6546(2) 0.0401(9) Uani 1 1 d . . . . .
H9 H 0.615927 0.407234 0.693398 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7440(3) 0.2969(3) 0.5086(2) 0.0356(8) Uani 1 1 d . . . . .
C25 C 0.8685(4) 0.0531(3) 0.8310(2) 0.0453(10) Uani 1 1 d . . . . .
H25 H 0.929004 0.053435 0.871519 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9356(3) 0.1816(3) 0.7824(2) 0.0374(9) Uani 1 1 d . . . . .
H18A H 1.006492 0.160937 0.808344 0.045 Uiso 1 1 calc R U . . .
H18B H 0.919872 0.227438 0.810224 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3778(4) 0.4596(3) 0.5429(3) 0.0524(12) Uani 1 1 d . . . . .
H6 H 0.316545 0.471689 0.504794 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4019(3) 0.3205(3) 0.4858(2) 0.0408(9) Uani 1 1 d . . . . .
H3A H 0.430572 0.335157 0.447384 0.049 Uiso 1 1 calc R U . . .
H3B H 0.324784 0.318888 0.465540 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9605(4) 0.3080(3) 0.7171(3) 0.0441(10) Uani 1 1 d . . . . .
H15A H 0.909917 0.335908 0.736097 0.053 Uiso 1 1 calc R U . . .
H15B H 0.950875 0.330686 0.669315 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7908(4) -0.0056(3) 0.8245(3) 0.0511(11) Uani 1 1 d . . . . .
H26 H 0.797292 -0.045008 0.860890 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5723(4) 0.2227(3) 0.7359(2) 0.0410(9) Uani 1 1 d . . . . .
H14 H 0.644644 0.234878 0.754837 0.049 Uiso 1 1 calc R U . . .
C20 C 1.0390(4) 0.0329(3) 0.6268(2) 0.0498(11) Uani 1 1 d . . . . .
H20 H 1.112655 0.037491 0.646825 0.060 Uiso 1 1 calc R U . . .
C22 C 0.8852(4) -0.0401(3) 0.5557(3) 0.0519(11) Uani 1 1 d . . . . .
H22 H 0.853985 -0.085425 0.526391 0.062 Uiso 1 1 calc R U . . .
C1 C 0.4420(4) 0.1795(3) 0.4531(2) 0.0452(10) Uani 1 1 d . . . . .
H1A H 0.466104 0.123901 0.471757 0.054 Uiso 1 1 calc R U . . .
H1B H 0.492525 0.201473 0.430880 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5040(4) 0.4951(3) 0.6564(3) 0.0506(11) Uani 1 1 d . . . . .
H8 H 0.528420 0.531338 0.695620 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3598(4) 0.1899(3) 0.6805(3) 0.0534(12) Uani 1 1 d . . . . .
H11 H 0.287001 0.179739 0.660629 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3749(3) 0.1959(3) 0.5556(2) 0.0441(10) Uani 1 1 d . . . . .
H4A H 0.305392 0.222711 0.540778 0.053 Uiso 1 1 calc R U . . .
H4B H 0.364486 0.136924 0.542183 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9952(4) -0.0338(3) 0.5842(3) 0.0554(13) Uani 1 1 d . . . . .
H21 H 1.038642 -0.074897 0.574154 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5143(5) 0.2111(3) 0.7820(3) 0.0530(12) Uani 1 1 d . . . . .
H13 H 0.547030 0.215408 0.831578 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4067(5) 0.1928(4) 0.7543(3) 0.0602(14) Uani 1 1 d . . . . .
H12 H 0.366687 0.182781 0.784956 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4144(4) 0.5151(3) 0.5995(3) 0.0568(13) Uani 1 1 d . . . . .
H7 H 0.378972 0.565744 0.599411 0.068 Uiso 1 1 calc R U . . .
C16 C 1.0733(4) 0.3289(4) 0.7656(3) 0.0596(14) Uani 1 1 d . . . . .
H16A H 1.124156 0.306912 0.744421 0.089 Uiso 1 1 calc R U . . .
H16B H 1.085264 0.304045 0.812299 0.089 Uiso 1 1 calc R U . . .
H16C H 1.081369 0.388921 0.770502 0.089 Uiso 1 1 calc R U . . .
Cl2 Cl 0.37461(12) 0.55405(9) 0.11479(7) 0.0643(3) Uani 1 1 d D . . . .
O12 O 0.3291(3) 0.6268(3) 0.0705(2) 0.0621(9) Uani 1 1 d D . . . .
O6 O 0.4293(5) 0.5069(3) 0.0729(3) 0.1018(17) Uani 1 1 d D . . . .
O13 O 0.4542(6) 0.5831(5) 0.1751(3) 0.143(3) Uani 1 1 d D . . . .
O11 O 0.2932(6) 0.4996(5) 0.1188(6) 0.162(4) Uani 1 1 d D . . . .
Cl3 Cl 0.0628(12) 0.2967(11) 0.5048(8) 0.089(4) Uani 0.4 1 d D . P A 1
Cl1 Cl 0.18834(10) 0.48407(8) 0.33036(8) 0.0642(4) Uani 1 1 d D . . . .
O8 O 0.2313(3) 0.5492(3) 0.3824(2) 0.0632(10) Uani 1 1 d . . . . .
O7 O 0.2240(6) 0.5063(7) 0.2677(3) 0.159(4) Uani 1 1 d D U . . .
O9 O 0.0776(3) 0.4909(3) 0.2997(3) 0.0838(14) Uani 1 1 d . . . . .
O22 O 0.7998(14) 0.3257(14) 0.8367(9) 0.081(6) Uani 0.25 1 d . U P . .
O10 O 0.2276(7) 0.4074(4) 0.3492(5) 0.156(4) Uani 1 1 d D U . . .
O18 O 0.119(2) 0.356(2) 0.4807(13) 0.30(2) Uani 0.4 1 d D U P A 1
O14 O -0.0311(9) 0.2790(12) 0.4533(6) 0.072(5) Uani 0.4 1 d . U P A 1
O16 O 0.102(2) 0.2274(16) 0.5478(15) 0.127(11) Uani 0.4 1 d D U P A 1
O15 O -0.0170(12) 0.3281(12) 0.4709(10) 0.176(9) Uani 0.6 1 d D U P B 2
O17 O 0.0639(17) 0.2052(8) 0.5344(10) 0.139(9) Uani 0.6 1 d D U P B 2
O19 O 0.1296(5) 0.2637(5) 0.4511(3) 0.0561(15) Uani 0.6 1 d D U P B 2
Cl4 Cl 0.0802(7) 0.2854(6) 0.5039(4) 0.0624(11) Uani 0.6 1 d D U P B 2
O20 O 0.0382(10) 0.3420(7) 0.5638(6) 0.072(3) Uani 0.4 1 d D . P A 1
O21 O 0.1712(13) 0.3229(9) 0.5598(7) 0.176(8) Uani 0.6 1 d D . P B 2
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'
Cl Cl 0.3639 0.7018 '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
O1 Ru2 Ru1 50.77(7) . .
O1 Ru2 O4 92.76(11) . .
O1 Ru2 N6 91.67(12) . .
O1 Ru2 N4 169.42(12) . .
O1 Ru2 N5 89.51(12) . .
O2 Ru2 Ru1 50.39(7) . .
O2 Ru2 O1 100.74(10) . .
O2 Ru2 O4 88.09(12) . .
O2 Ru2 N6 97.74(12) . .
O2 Ru2 N4 89.05(12) . .
O2 Ru2 N5 169.48(12) . .
O4 Ru2 Ru1 85.32(8) . .
O4 Ru2 N4 91.56(12) . .
O4 Ru2 N5 89.07(12) . .
N6 Ru2 Ru1 102.73(9) . .
N6 Ru2 O4 171.89(12) . .
N6 Ru2 N4 82.96(13) . .
N6 Ru2 N5 84.18(13) . .
N4 Ru2 Ru1 139.35(9) . .
N5 Ru2 Ru1 139.38(9) . .
N5 Ru2 N4 80.90(13) . .
O1 Ru1 Ru2 50.71(7) . .
O1 Ru1 O3 87.38(11) . .
O1 Ru1 N3 97.91(12) . .
O1 Ru1 N2 170.59(11) . .
O1 Ru1 N1 91.53(12) . .
O2 Ru1 Ru2 50.73(8) . .
O2 Ru1 O1 101.03(10) . .
O2 Ru1 O3 93.74(11) . .
O2 Ru1 N3 91.14(13) . .
O2 Ru1 N2 88.33(12) . .
O2 Ru1 N1 166.96(12) . .
O3 Ru1 Ru2 85.52(7) . .
O3 Ru1 N1 90.30(12) . .
N3 Ru1 Ru2 102.47(9) . .
N3 Ru1 O3 172.00(12) . .
N3 Ru1 N2 82.82(13) . .
N3 Ru1 N1 83.59(13) . .
N2 Ru1 Ru2 138.40(9) . .
N2 Ru1 O3 90.98(12) . .
N2 Ru1 N1 79.21(13) . .
N1 Ru1 Ru2 142.11(10) . .
Ru2 O1 Ru1 78.52(9) . .
Ru1 O2 Ru2 78.88(10) . .
C29 O4 Ru2 121.7(3) . .
C29 O3 Ru1 120.0(2) . .
C10 N3 Ru1 114.0(3) . .
C10 N3 C14 119.2(4) . .
C14 N3 Ru1 125.2(3) . .
C5 N2 Ru1 115.3(3) . .
C9 N2 Ru1 125.1(3) . .
C9 N2 C5 119.4(4) . .
C24 N6 Ru2 114.6(3) . .
C28 N6 Ru2 125.4(3) . .
C28 N6 C24 118.8(3) . .
C17 N4 Ru2 106.5(2) . .
C17 N4 C18 113.1(3) . .
C17 N4 C15 108.3(3) . .
C18 N4 Ru2 107.0(2) . .
C18 N4 C15 109.0(3) . .
C15 N4 Ru2 112.9(2) . .
C19 N5 Ru2 115.3(3) . .
C19 N5 C23 118.9(4) . .
C23 N5 Ru2 125.8(3) . .
C3 N1 Ru1 106.1(2) . .
C3 N1 C1 108.5(3) . .
C3 N1 C4 112.5(3) . .
C1 N1 Ru1 113.0(2) . .
C1 N1 C4 108.9(3) . .
C4 N1 Ru1 107.9(2) . .
C29 O5 H5 109.5 . .
N3 C10 C11 121.1(4) . .
N3 C10 C4 117.6(4) . .
C11 C10 C4 121.2(4) . .
N6 C24 C25 121.0(4) . .
N6 C24 C18 116.2(3) . .
C25 C24 C18 122.7(4) . .
N2 C5 C6 120.8(4) . .
N2 C5 C3 115.0(4) . .
C6 C5 C3 124.2(4) . .
N6 C28 H28 119.0 . .
N6 C28 C27 121.9(4) . .
C27 C28 H28 119.0 . .
N5 C19 C17 115.9(4) . .
N5 C19 C20 121.3(4) . .
C20 C19 C17 122.7(4) . .
N5 C23 H23 119.1 . .
N5 C23 C22 121.8(4) . .
C22 C23 H23 119.1 . .
C28 C27 H27 120.5 . .
C28 C27 C26 119.1(4) . .
C26 C27 H27 120.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
N4 C17 H17A 108.9 . .
N4 C17 H17B 108.9 . .
C19 C17 N4 113.4(3) . .
C19 C17 H17A 108.9 . .
C19 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
N2 C9 H9 119.2 . .
N2 C9 C8 121.6(4) . .
C8 C9 H9 119.2 . .
O4 C29 O3 126.5(4) . .
O4 C29 O5 118.2(4) . .
O3 C29 O5 115.3(3) . .
C24 C25 H25 120.1 . .
C26 C25 C24 119.8(4) . .
C26 C25 H25 120.1 . .
N4 C18 H18A 108.9 . .
N4 C18 H18B 108.9 . .
C24 C18 N4 113.4(3) . .
C24 C18 H18A 108.9 . .
C24 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
C5 C6 H6 120.4 . .
C7 C6 C5 119.2(4) . .
C7 C6 H6 120.4 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
C5 C3 N1 110.8(3) . .
C5 C3 H3A 109.5 . .
C5 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
N4 C15 H15A 108.7 . .
N4 C15 H15B 108.7 . .
N4 C15 C16 114.4(4) . .
H15A C15 H15B 107.6 . .
C16 C15 H15A 108.7 . .
C16 C15 H15B 108.7 . .
C27 C26 H26 120.3 . .
C25 C26 C27 119.4(4) . .
C25 C26 H26 120.3 . .
N3 C14 H14 119.1 . .
N3 C14 C13 121.7(5) . .
C13 C14 H14 119.1 . .
C19 C20 H20 120.3 . .
C21 C20 C19 119.5(5) . .
C21 C20 H20 120.3 . .
C23 C22 H22 120.5 . .
C23 C22 C21 119.0(5) . .
C21 C22 H22 120.5 . .
N1 C1 C2 113.8(4) . .
N1 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
C2 C1 H1A 108.8 . .
C2 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
C9 C8 H8 120.4 . .
C9 C8 C7 119.3(5) . .
C7 C8 H8 120.4 . .
C10 C11 H11 120.3 . .
C12 C11 C10 119.5(5) . .
C12 C11 H11 120.3 . .
N1 C4 H4A 108.8 . .
N1 C4 H4B 108.8 . .
C10 C4 N1 114.0(3) . .
C10 C4 H4A 108.8 . .
C10 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
C20 C21 C22 119.4(4) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C14 C13 H13 120.2 . .
C14 C13 C12 119.6(5) . .
C12 C13 H13 120.2 . .
C11 C12 C13 118.8(5) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
C6 C7 C8 119.5(4) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O12 Cl2 O6 105.0(3) . .
O13 Cl2 O12 107.4(4) . .
O13 Cl2 O6 105.6(5) . .
O13 Cl2 O11 123.2(6) . .
O11 Cl2 O12 110.1(4) . .
O11 Cl2 O6 104.0(5) . .
O18 Cl3 O16 128(2) . .
O18 Cl3 O20 102.4(18) . .
O14 Cl3 O18 111.0(17) . .
O14 Cl3 O16 111.4(19) . .
O14 Cl3 O20 107.6(11) . .
O16 Cl3 O20 92.7(17) . .
O8 Cl1 O7 104.7(4) . .
O9 Cl1 O8 111.9(3) . .
O9 Cl1 O7 101.1(4) . .
O10 Cl1 O8 115.6(4) . .
O10 Cl1 O7 104.3(6) . .
O10 Cl1 O9 117.0(4) . .
O15 Cl4 O17 112.0(13) . .
O15 Cl4 O19 110.2(9) . .
O15 Cl4 O21 123.8(12) . .
O17 Cl4 O21 104.1(11) . .
O19 Cl4 O17 104.2(8) . .
O19 Cl4 O21 100.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru2 Ru1 2.5657(4) .
Ru2 O1 2.026(2) .
Ru2 O2 2.024(3) .
Ru2 O4 2.070(3) .
Ru2 N6 2.041(3) .
Ru2 N4 2.122(3) .
Ru2 N5 2.071(3) .
Ru1 O1 2.028(3) .
Ru1 O2 2.014(3) .
Ru1 O3 2.095(3) .
Ru1 N3 2.047(3) .
Ru1 N2 2.063(3) .
Ru1 N1 2.115(3) .
O4 C29 1.253(5) .
O3 C29 1.265(5) .
N3 C10 1.346(5) .
N3 C14 1.350(5) .
N2 C5 1.350(5) .
N2 C9 1.348(5) .
N6 C24 1.357(5) .
N6 C28 1.351(5) .
N4 C17 1.503(5) .
N4 C18 1.504(5) .
N4 C15 1.513(5) .
N5 C19 1.346(5) .
N5 C23 1.346(6) .
N1 C3 1.491(5) .
N1 C1 1.503(6) .
N1 C4 1.505(5) .
O5 H5 0.8200 .
O5 C29 1.319(5) .
C10 C11 1.387(6) .
C10 C4 1.497(6) .
C24 C25 1.384(6) .
C24 C18 1.492(6) .
C5 C6 1.388(6) .
C5 C3 1.486(6) .
C28 H28 0.9300 .
C28 C27 1.375(6) .
C19 C17 1.483(7) .
C19 C20 1.384(6) .
C23 H23 0.9300 .
C23 C22 1.369(7) .
C27 H27 0.9300 .
C27 C26 1.383(7) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C2 C1 1.527(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C9 H9 0.9300 .
C9 C8 1.369(6) .
C25 H25 0.9300 .
C25 C26 1.364(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C6 H6 0.9300 .
C6 C7 1.375(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.528(6) .
C26 H26 0.9300 .
C14 H14 0.9300 .
C14 C13 1.368(7) .
C20 H20 0.9300 .
C20 C21 1.358(8) .
C22 H22 0.9300 .
C22 C21 1.386(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C8 H8 0.9300 .
C8 C7 1.380(7) .
C11 H11 0.9300 .
C11 C12 1.378(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C21 H21 0.9300 .
C13 H13 0.9300 .
C13 C12 1.383(9) .
C12 H12 0.9300 .
C7 H7 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
Cl2 O12 1.453(4) .
Cl2 O6 1.459(5) .
Cl2 O13 1.386(6) .
Cl2 O11 1.402(6) .
Cl3 O18 1.37(2) .
Cl3 O14 1.36(2) .
Cl3 O16 1.381(16) .
Cl3 O20 1.479(14) .
Cl1 O8 1.434(4) .
Cl1 O7 1.488(6) .
Cl1 O9 1.400(4) .
Cl1 O10 1.328(6) .
O15 Cl4 1.414(12) .
O17 Cl4 1.451(13) .
O19 Cl4 1.427(9) .
Cl4 O21 1.470(12) .
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
Ru2 O4 C29 O3 5.7(6) . . . .
Ru2 O4 C29 O5 -173.7(3) . . . .
Ru2 N6 C24 C25 -168.3(3) . . . .
Ru2 N6 C24 C18 14.2(4) . . . .
Ru2 N6 C28 C27 167.9(3) . . . .
Ru2 N4 C17 C19 -30.5(4) . . . .
Ru2 N4 C18 C24 24.4(4) . . . .
Ru2 N4 C15 C16 -175.3(4) . . . .
Ru2 N5 C19 C17 -2.1(5) . . . .
Ru2 N5 C19 C20 -177.9(3) . . . .
Ru2 N5 C23 C22 177.0(4) . . . .
Ru1 O3 C29 O4 3.8(6) . . . .
Ru1 O3 C29 O5 -176.8(3) . . . .
Ru1 N3 C10 C11 -168.6(4) . . . .
Ru1 N3 C10 C4 13.7(5) . . . .
Ru1 N3 C14 C13 167.0(4) . . . .
Ru1 N2 C5 C6 -179.5(4) . . . .
Ru1 N2 C5 C3 -0.5(5) . . . .
Ru1 N2 C9 C8 180.0(4) . . . .
Ru1 N1 C3 C5 -39.1(4) . . . .
Ru1 N1 C1 C2 -174.2(3) . . . .
Ru1 N1 C4 C10 15.3(5) . . . .
N3 C10 C11 C12 -0.1(7) . . . .
N3 C10 C4 N1 -20.0(6) . . . .
N3 C14 C13 C12 0.0(8) . . . .
N2 C5 C6 C7 -1.4(8) . . . .
N2 C5 C3 N1 27.5(5) . . . .
N2 C9 C8 C7 1.3(8) . . . .
N6 C24 C25 C26 -1.0(7) . . . .
N6 C24 C18 N4 -26.7(5) . . . .
N6 C28 C27 C26 -0.8(7) . . . .
N5 C19 C17 N4 22.8(5) . . . .
N5 C19 C20 C21 0.1(7) . . . .
N5 C23 C22 C21 1.5(8) . . . .
C10 N3 C14 C13 2.3(7) . . . .
C10 C11 C12 C13 2.3(8) . . . .
C24 N6 C28 C27 1.0(6) . . . .
C24 C25 C26 C27 1.1(7) . . . .
C5 N2 C9 C8 -4.4(6) . . . .
C5 C6 C7 C8 -1.6(8) . . . .
C28 N6 C24 C25 0.0(6) . . . .
C28 N6 C24 C18 -177.5(4) . . . .
C28 C27 C26 C25 -0.2(8) . . . .
C19 N5 C23 C22 -2.2(6) . . . .
C19 C20 C21 C22 -0.9(8) . . . .
C23 N5 C19 C17 177.2(4) . . . .
C23 N5 C19 C20 1.4(6) . . . .
C23 C22 C21 C20 0.1(8) . . . .
C17 N4 C18 C24 -92.6(4) . . . .
C17 N4 C15 C16 -57.6(5) . . . .
C17 C19 C20 C21 -175.3(4) . . . .
C9 N2 C5 C6 4.4(6) . . . .
C9 N2 C5 C3 -176.6(4) . . . .
C9 C8 C7 C6 1.7(8) . . . .
C25 C24 C18 N4 155.9(4) . . . .
C18 N4 C17 C19 86.9(4) . . . .
C18 N4 C15 C16 65.9(5) . . . .
C18 C24 C25 C26 176.3(4) . . . .
C6 C5 C3 N1 -153.6(4) . . . .
C3 N1 C1 C2 -56.9(5) . . . .
C3 N1 C4 C10 -101.4(4) . . . .
C3 C5 C6 C7 179.7(5) . . . .
C15 N4 C17 C19 -152.2(3) . . . .
C15 N4 C18 C24 146.9(4) . . . .
C14 N3 C10 C11 -2.2(6) . . . .
C14 N3 C10 C4 -179.9(4) . . . .
C14 C13 C12 C11 -2.3(8) . . . .
C20 C19 C17 N4 -161.5(4) . . . .
C1 N1 C3 C5 -160.9(4) . . . .
C1 N1 C4 C10 138.3(4) . . . .
C11 C10 C4 N1 162.4(4) . . . .
C4 N1 C3 C5 78.6(4) . . . .
C4 N1 C1 C2 65.9(5) . . . .
C4 C10 C11 C12 177.5(5) . . . .
