#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:08:20 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717721.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_7717721
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         'C28 H34 N6 O6 Ru2 S, Cl O4, 3.5(O)'
_chemical_formula_sum            'C28 H34 Cl N6 O13.5 Ru2 S'
_chemical_formula_weight         940.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 98.1500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7382(2)
_cell_length_b                   19.1628(2)
_cell_length_c                   20.5985(2)
_cell_measurement_reflns_used    38522
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.0340
_cell_measurement_theta_min      2.8940
_cell_volume                     7712.47(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  99.00   0.50    2.10    --  108.69 -75.00 -91.00   98
  2  ω     36.00  65.00   0.50    2.10    --  108.69 -57.00 -90.00   58
  3  ω     36.00  69.00   0.50    2.10    --  108.69 -57.00 -60.00   66
  4  ω     38.00  68.00   0.50    2.10    --  108.69 -57.00   0.00   60
  5  ω     39.00  64.00   0.50    2.10    --  108.69 -57.00  30.00   50
  6  ω     36.00  69.00   0.50    2.10    --  108.69 -57.00  90.00   66
  7  ω     44.00  69.00   0.50    2.10    --  108.69 -57.00  60.00   50
  8  ω     47.00  85.00   0.50    2.10    --  108.69 -99.00-120.00   76
  9  ω     39.00  79.00   0.50    2.10    --  108.69 -99.00  90.00   80
 10  ω    -24.00  26.00   0.50    0.60    --  -49.12  19.00-180.00  100
 11  ω    -66.00  24.00   0.50    0.60    --  -49.12  75.00  35.00  180
 12  ω    -39.00   3.00   0.50    0.60    --  -49.12  37.00 150.00   84
 13  ω    103.00 178.00   0.50    2.10    --  108.69  75.00  35.00  150
 14  ω     94.00 168.00   0.50    2.10    --  108.69  57.00 150.00  148
 15  ω      2.00  28.00   0.50    0.60    --   49.12 -75.00 -91.00   52
 16  ω    -50.00 -23.00   0.50    2.10    --  -91.75  57.00-120.00   54
 17  ω    -62.00 -37.00   0.50    2.10    --  -91.75  57.00-150.00   50
 18  ω    -90.00 -31.00   0.50    2.10    --  -91.75  75.00  35.00  118
 19  ω   -162.00-100.00   0.50    2.10    --  -91.75 -19.00 120.00  124
 20  ω   -162.00 -84.00   0.50    2.10    --  -91.75 -37.00 -30.00  156
 21  ω    -93.00 -36.00   0.50    0.60    --  -49.12 -57.00-150.00  114
 22  ω   -142.00-116.00   0.50    2.10    --  -91.75 -75.00 -91.00   52
 23  ω   -117.00 -91.00   0.50    2.10    --  -91.75 -99.00-180.00   52
 24  ω   -158.00-133.00   0.50    2.10    --  -91.75 -99.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57132
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.303
_diffrn_reflns_theta_min         2.902
_exptl_absorpt_coefficient_mu    8.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       plate
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.513
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         15476
_refine_ls_number_restraints     699
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0754P)²+7.4742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13423
_reflns_number_total             15476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02833c2.cif
_cod_data_source_block           exp_652_auto
_cod_depositor_comments
'Adding full bibliography for 7717718--7717722.cif.'
_cod_original_formula_sum        'C28 H34 Cl N6 O13.50 Ru2 S'
_cod_database_code               7717721
_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   0.794
_shelx_estimated_absorpt_t_min   0.499
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 Cl1-O13 = Cl1-O15 = Cl1-O19 = Cl1-O17
 1.43 with sigma of 0.02
 Cl1-O14 = Cl1-O20 = Cl1-O18 = Cl1-O16
 1.43 with sigma of 0.02
 O21-Cl2
 1.41 with sigma of 0.02
 O22-Cl2
 1.41 with sigma of 0.02
 Cl2-O27
 1.41 with sigma of 0.02
 Cl2-O23
 1.41 with sigma of 0.02
 Cl2-O24
 1.41 with sigma of 0.02
 Cl2-O25
 1.41 with sigma of 0.02
 Cl2-O28
 1.41 with sigma of 0.02
 Cl2-O26
 1.41 with sigma of 0.02
 Cl1-O17
 1.41 with sigma of 0.02
 Cl1-O15
 1.41 with sigma of 0.02
 Cl1-O16
 1.41 with sigma of 0.02
 Cl1-O19
 1.41 with sigma of 0.02
 O20-Cl1
 1.41 with sigma of 0.02
 Cl1-O18
 1.41 with sigma of 0.02
 O13-O15 = O13-O19 = O13-O17 = O15-O19 = O15-O17 = O19-O17
 2.37 with sigma of 0.04
 O14-O20 = O14-O18 = O14-O16 = O20-O18 = O20-O16 = O18-O16
 2.37 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(O15) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O23) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O13) = Uanis(O14)
Uanis(O20) = Uanis(O19)
Uanis(O21) = Uanis(O22)
Uanis(O25) = Uanis(O26)
Uanis(O28) = Uanis(O27)
4. Rigid body (RIGU) restrains
 O34, O33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, O15, O19, O17
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 O14, O20, O18, O16
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 O15, O16, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, O16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O23, O27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O23, O25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O27, O23, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21, O22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O14)=Sof(O20)=Sof(O18)=Sof(O16)=1-FVAR(1)
 Sof(O13)=Sof(O15)=Sof(O19)=Sof(O17)=FVAR(1)
 Fixed Sof: O36(0.5) O37(0.5) O32(0.5) O31(0.5) O29(0.5) O21(0.5) O27(0.5)
 O25(0.5) O23(0.5) O24(0.5) O26(0.5) O22(0.5) O28(0.5) O38(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C4(H4A,H4B), C45(H45A,H45B), C18(H18A,H18B), C32(H32A,H32B),
 C17(H17A,H17B), C15(H15A,H15B), C31(H31A,H31B), C3(H3A,H3B), C43(H43A,H43B),
 C1(H1A,H1B), C29(H29A,H29B)
6.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C28(H28), C56(H56), C14(H14), C37(H37), C13(H13), C48(H48), C9(H9),
 C53(H53), C39(H39), C41(H41), C27(H27), C23(H23), C51(H51), C55(H55), C50(H50),
  C54(H54), C8(H8), C49(H49), C36(H36), C12(H12), C11(H11), C34(H34), C35(H35),
 C6(H6), C21(H21), C40(H40), C7(H7), C26(H26), C22(H22), C25(H25), C20(H20)
6.c Idealised Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C)
6.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C30(H30A,H30B,H30C)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ru1 Ru 0.21159(2) 0.78974(2) 0.12946(2) 0.03609(8) Uani 1 1 d . . . . .
Ru2 Ru 0.27060(2) 0.67593(2) 0.14386(2) 0.03611(8) Uani 1 1 d . . . . .
Ru4 Ru 0.16641(2) 0.52562(2) 0.69749(2) 0.04057(8) Uani 1 1 d . . . . .
Ru3 Ru 0.16748(2) 0.42560(2) 0.77226(2) 0.04292(9) Uani 1 1 d . . . . .
S2 S 0.31702(5) 0.47102(5) 0.74704(5) 0.0457(2) Uani 1 1 d . U . . .
S1 S 0.23365(6) 0.73846(5) 0.27677(5) 0.0480(2) Uani 1 1 d . U . . .
Cl1 Cl -0.00695(8) 0.70499(10) 0.45552(7) 0.0864(4) Uani 1 1 d D U . . .
Cl2 Cl 0.52929(10) 0.87561(11) 0.43460(11) 0.1038(6) Uani 1 1 d D U . . .
O1 O 0.30779(13) 0.77004(13) 0.15323(13) 0.0395(5) Uani 1 1 d . . . . .
O2 O 0.17494(13) 0.69629(13) 0.11494(14) 0.0447(6) Uani 1 1 d . . . . .
O7 O 0.17422(15) 0.52442(14) 0.79183(14) 0.0489(6) Uani 1 1 d . . . . .
O8 O 0.15602(15) 0.42708(14) 0.67753(15) 0.0478(6) Uani 1 1 d . . . . .
O4 O 0.25292(17) 0.67513(14) 0.24151(14) 0.0513(7) Uani 1 1 d . U . . .
O10 O 0.27215(15) 0.51533(16) 0.69878(17) 0.0576(8) Uani 1 1 d . U . . .
O3 O 0.19550(17) 0.78638(15) 0.22773(15) 0.0536(7) Uani 1 1 d . U . . .
N12 N 0.06445(16) 0.55040(17) 0.68750(17) 0.0434(7) Uani 1 1 d . U . . .
N6 N 0.29164(19) 0.65731(16) 0.05114(16) 0.0463(7) Uani 1 1 d . U . . .
O9 O 0.27343(16) 0.41972(17) 0.77603(19) 0.0660(9) Uani 1 1 d . U . . .
O12 O 0.3627(2) 0.43228(19) 0.71245(19) 0.0707(9) Uani 1 1 d . U . . .
N11 N 0.17253(17) 0.63542(17) 0.69740(17) 0.0461(7) Uani 1 1 d . U . . .
N3 N 0.22195(18) 0.80295(16) 0.03286(16) 0.0432(7) Uani 1 1 d . U . . .
N9 N 0.06494(18) 0.41594(17) 0.77448(17) 0.0450(7) Uani 1 1 d . U . . .
N7 N 0.1717(2) 0.40521(19) 0.87521(19) 0.0557(9) Uani 1 1 d . U . . .
N5 N 0.2500(2) 0.56890(17) 0.14371(18) 0.0491(8) Uani 1 1 d . U . . .
N2 N 0.22746(18) 0.89610(16) 0.14859(16) 0.0441(7) Uani 1 1 d . U . . .
N1 N 0.11236(18) 0.8317(2) 0.0917(2) 0.0551(9) Uani 1 1 d . U . . .
N10 N 0.15157(19) 0.54628(17) 0.59374(17) 0.0473(7) Uani 1 1 d . U . . .
N4 N 0.37296(18) 0.63596(19) 0.16857(19) 0.0520(8) Uani 1 1 d . U . . .
O5 O 0.1891(3) 0.7178(2) 0.3227(2) 0.0861(13) Uani 1 1 d . U . . .
N8 N 0.16349(18) 0.31658(18) 0.77149(18) 0.0499(8) Uani 1 1 d . U . . .
O11 O 0.3526(2) 0.5145(2) 0.79755(19) 0.0812(11) Uani 1 1 d . U . . .
O6 O 0.2958(2) 0.77227(19) 0.3072(2) 0.0807(11) Uani 1 1 d . U . . .
C42 C 0.0186(2) 0.4010(2) 0.7220(2) 0.0496(9) Uani 1 1 d . U . . .
H42 H 0.031614 0.403951 0.680370 0.060 Uiso 1 1 calc R U . . .
C47 C 0.1649(2) 0.6659(2) 0.6383(2) 0.0485(9) Uani 1 1 d . U . . .
C28 C 0.2436(3) 0.6484(2) -0.0014(2) 0.0558(11) Uani 1 1 d . U . . .
H28 H 0.198032 0.658424 0.001687 0.067 Uiso 1 1 calc R U . . .
C52 C 0.0366(2) 0.5632(2) 0.6242(2) 0.0506(9) Uani 1 1 d . U . . .
C56 C 0.0328(2) 0.5729(2) 0.7364(2) 0.0532(10) Uani 1 1 d . U . . .
H56 H 0.052182 0.564201 0.779509 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2820(2) 0.8089(2) 0.0098(2) 0.0492(9) Uani 1 1 d . U . . .
H14 H 0.322540 0.803830 0.038544 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1499(3) 0.2777(2) 0.7175(3) 0.0618(12) Uani 1 1 d . U . . .
H37 H 0.145023 0.299599 0.676866 0.074 Uiso 1 1 calc R U . . .
C38 C 0.0468(3) 0.4101(3) 0.8354(2) 0.0563(11) Uani 1 1 d . U . . .
C10 C 0.1630(2) 0.8115(2) -0.0081(2) 0.0548(10) Uani 1 1 d . U . . .
C13 C 0.2850(3) 0.8224(3) -0.0554(2) 0.0630(12) Uani 1 1 d . U . . .
H13 H 0.327016 0.824825 -0.070836 0.076 Uiso 1 1 calc R U . . .
C46 C 0.0767(2) 0.5359(3) 0.5736(2) 0.0551(10) Uani 1 1 d . U . . .
H46A H 0.062530 0.559726 0.532338 0.066 Uiso 1 1 calc R U . . .
H46B H 0.067268 0.486534 0.566890 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3572(3) 0.6406(2) 0.0477(2) 0.0585(11) Uani 1 1 d . U . . .
C4 C 0.0996(2) 0.8028(3) 0.0232(3) 0.0638(12) Uani 1 1 d . U . . .
H4A H 0.087729 0.753748 0.024503 0.077 Uiso 1 1 calc R U . . .
H4B H 0.061770 0.827339 -0.002148 0.077 Uiso 1 1 calc R U . . .
C5 C 0.1772(3) 0.9403(2) 0.1267(2) 0.0549(10) Uani 1 1 d . U . . .
C48 C 0.1522(2) 0.7365(2) 0.6305(3) 0.0602(11) Uani 1 1 d . U . . .
H48 H 0.146287 0.756395 0.588919 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2842(3) 0.9201(2) 0.1850(2) 0.0557(10) Uani 1 1 d . U . . .
H9 H 0.317693 0.888716 0.202779 0.067 Uiso 1 1 calc R U . . .
C45 C 0.1730(3) 0.6192(2) 0.5819(2) 0.0563(10) Uani 1 1 d . U . . .
H45A H 0.145624 0.637003 0.542529 0.068 Uiso 1 1 calc R U . . .
H45B H 0.220514 0.619265 0.574673 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4056(3) 0.6524(3) 0.1094(3) 0.0677(13) Uani 1 1 d . U . . .
H18A H 0.445694 0.623147 0.109060 0.081 Uiso 1 1 calc R U . . .
H18B H 0.420468 0.700661 0.111286 0.081 Uiso 1 1 calc R U . . .
C19 C 0.3034(3) 0.5267(2) 0.1623(3) 0.0617(12) Uani 1 1 d . U . . .
C53 C -0.0241(3) 0.5990(3) 0.6105(3) 0.0715(14) Uani 1 1 d . U . . .
H53 H -0.043251 0.606826 0.567260 0.086 Uiso 1 1 calc R U . . .
C39 C -0.0188(3) 0.3897(3) 0.8427(3) 0.0751(15) Uani 1 1 d . U . . .
H39 H -0.030898 0.385790 0.884565 0.090 Uiso 1 1 calc R U . . .
C41 C -0.0473(3) 0.3814(3) 0.7277(3) 0.0645(12) Uani 1 1 d . U . . .
H41 H -0.078733 0.372524 0.690544 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2617(4) 0.6243(3) -0.0604(3) 0.0766(17) Uani 1 1 d . U . . .
H27 H 0.228782 0.619351 -0.097200 0.092 Uiso 1 1 calc R U . . .
C23 C 0.1876(3) 0.5419(2) 0.1260(2) 0.0590(11) Uani 1 1 d . U . . .
H23 H 0.151251 0.571640 0.111678 0.071 Uiso 1 1 calc R U . . .
C51 C 0.1684(3) 0.6753(3) 0.7503(3) 0.0634(12) Uani 1 1 d . U . . .
H51 H 0.173611 0.654538 0.791514 0.076 Uiso 1 1 calc R U . . .
C55 C -0.0287(3) 0.6093(3) 0.7245(3) 0.0705(14) Uani 1 1 d . U . . .
H55 H -0.050789 0.624037 0.759061 0.085 Uiso 1 1 calc R U . . .
C50 C 0.1567(3) 0.7463(3) 0.7451(3) 0.0750(15) Uani 1 1 d . U . . .
H50 H 0.154460 0.772994 0.782458 0.090 Uiso 1 1 calc R U . . .
C32 C 0.1025(3) 0.4274(3) 0.8902(2) 0.0711(14) Uani 1 1 d . U . . .
H32A H 0.093303 0.404294 0.929911 0.085 Uiso 1 1 calc R U . . .
H32B H 0.102793 0.477300 0.897958 0.085 Uiso 1 1 calc R U . . .
C33 C 0.1685(2) 0.2843(2) 0.8300(2) 0.0529(10) Uani 1 1 d . U . . .
C54 C -0.0563(3) 0.6231(3) 0.6611(3) 0.0823(18) Uani 1 1 d . U . . .
H54 H -0.096628 0.648588 0.652236 0.099 Uiso 1 1 calc R U . . .
C8 C 0.2941(4) 0.9903(3) 0.1967(3) 0.0775(16) Uani 1 1 d . U . . .
H8 H 0.334258 1.006098 0.221346 0.093 Uiso 1 1 calc R U . . .
C49 C 0.1486(3) 0.7770(3) 0.6848(3) 0.0708(14) Uani 1 1 d . U . . .
H49 H 0.140574 0.824687 0.680510 0.085 Uiso 1 1 calc R U . . .
C36 C 0.1430(3) 0.2067(3) 0.7198(3) 0.0771(16) Uani 1 1 d . U . . .
H36 H 0.133512 0.181128 0.681192 0.093 Uiso 1 1 calc R U . . .
C12 C 0.2257(4) 0.8322(3) -0.0970(3) 0.0764(15) Uani 1 1 d . U . . .
H12 H 0.226986 0.842082 -0.140985 0.092 Uiso 1 1 calc R U . . .
C11 C 0.1641(3) 0.8273(3) -0.0738(3) 0.0767(15) Uani 1 1 d . U . . .
H11 H 0.123459 0.834557 -0.101741 0.092 Uiso 1 1 calc R U . . .
C17 C 0.3704(3) 0.5591(3) 0.1825(4) 0.0819(17) Uani 1 1 d . U . . .
H17A H 0.404057 0.535670 0.160157 0.098 Uiso 1 1 calc R U . . .
H17B H 0.383366 0.551807 0.229212 0.098 Uiso 1 1 calc R U . . .
C15 C 0.4101(3) 0.6720(3) 0.2279(3) 0.0727(14) Uani 1 1 d . U . . .
H15A H 0.386984 0.661486 0.265286 0.087 Uiso 1 1 calc R U . . .
H15B H 0.407356 0.721985 0.220787 0.087 Uiso 1 1 calc R U . . .
C34 C 0.1627(3) 0.2126(2) 0.8349(3) 0.0649(12) Uani 1 1 d . U . . .
H34 H 0.167201 0.191279 0.875800 0.078 Uiso 1 1 calc R U . . .
C31 C 0.1856(4) 0.3296(3) 0.8886(3) 0.0746(15) Uani 1 1 d . U . . .
H31A H 0.233742 0.323775 0.905467 0.090 Uiso 1 1 calc R U . . .
H31B H 0.159374 0.314251 0.922339 0.090 Uiso 1 1 calc R U . . .
C35 C 0.1503(3) 0.1737(2) 0.7793(3) 0.0751(15) Uani 1 1 d . U . . .
H35 H 0.146711 0.125419 0.781669 0.076(17) Uiso 1 1 calc R . . . .
C3 C 0.1144(3) 0.9092(3) 0.0873(3) 0.0798(17) Uani 1 1 d . U . . .
H3A H 0.074098 0.928266 0.102783 0.13(3) Uiso 1 1 calc R . . . .
H3B H 0.113008 0.922548 0.041744 0.161 Uiso 1 1 calc R U . . .
C6 C 0.1843(4) 1.0114(3) 0.1385(3) 0.0759(16) Uani 1 1 d . U . . .
H6 H 0.148558 1.041809 0.124103 0.09(2) Uiso 1 1 calc R . . . .
C21 C 0.2306(5) 0.4279(3) 0.1485(4) 0.100(2) Uani 1 1 d . U . . .
H21 H 0.224053 0.379949 0.150802 0.14(3) Uiso 1 1 calc R . . . .
C40 C -0.0659(3) 0.3751(3) 0.7896(3) 0.0722(14) Uani 1 1 d . U . . .
H40 H -0.109918 0.361222 0.794859 0.086(19) Uiso 1 1 calc R . . . .
C7 C 0.2446(4) 1.0364(3) 0.1719(3) 0.0829(18) Uani 1 1 d . U . . .
H7 H 0.251626 1.084135 0.177392 0.10(2) Uiso 1 1 calc R . . . .
C26 C 0.3280(5) 0.6081(3) -0.0635(3) 0.091(2) Uani 1 1 d . U . . .
H26 H 0.340664 0.591671 -0.102488 0.12(3) Uiso 1 1 calc R . . . .
C43 C 0.1907(3) 0.4966(3) 0.5560(3) 0.0710(15) Uani 1 1 d . U . . .
H43A H 0.176036 0.449398 0.563986 0.10(2) Uiso 1 1 calc R . . . .
H43B H 0.238873 0.499957 0.573340 0.124 Uiso 1 1 calc R U . . .
C44 C 0.1825(4) 0.5085(4) 0.4817(3) 0.0885(19) Uani 1 1 d . U . . .
H44A H 0.204262 0.471233 0.461394 0.10(2) Uiso 1 1 calc R . . . .
H44B H 0.203321 0.552095 0.472775 0.156 Uiso 1 1 calc R U . . .
H44C H 0.134691 0.509729 0.464373 0.156 Uiso 1 1 calc R U . . .
C22 C 0.1757(4) 0.4707(3) 0.1285(3) 0.0849(19) Uani 1 1 d . U . . .
H22 H 0.132014 0.452498 0.117011 0.10(2) Uiso 1 1 calc R . . . .
C25 C 0.3764(4) 0.6158(3) -0.0097(3) 0.0822(17) Uani 1 1 d . U . . .
H25 H 0.421881 0.604515 -0.011830 0.10(2) Uiso 1 1 calc R . . . .
C1 C 0.0590(3) 0.8064(4) 0.1305(4) 0.090(2) Uani 1 1 d . U . . .
H1A H 0.066456 0.756985 0.138807 0.10(2) Uiso 1 1 calc R . . . .
H1B H 0.065686 0.829921 0.172630 0.115 Uiso 1 1 calc R U . . .
C20 C 0.2947(4) 0.4552(3) 0.1651(3) 0.0872(19) Uani 1 1 d . U . . .
H20 H 0.331947 0.426172 0.178053 0.09(2) Uiso 1 1 calc R . . . .
C16 C 0.4849(3) 0.6517(5) 0.2447(4) 0.106(2) Uani 1 1 d . U . . .
H16A H 0.505280 0.677622 0.282319 0.158 Uiso 1 1 calc R U . . .
H16B H 0.508490 0.662032 0.208106 0.158 Uiso 1 1 calc R U . . .
H16C H 0.488274 0.602680 0.254100 0.158 Uiso 1 1 calc R U . . .
C29 C 0.2270(4) 0.4465(4) 0.9148(3) 0.092(2) Uani 1 1 d . U . . .
H29A H 0.270239 0.433321 0.901011 0.110 Uiso 1 1 calc R U . . .
H29B H 0.219434 0.495360 0.903837 0.110 Uiso 1 1 calc R U . . .
C30 C 0.2339(5) 0.4399(4) 0.9845(3) 0.116(3) Uani 1 1 d . U . . .
H30A H 0.265927 0.474018 1.004407 0.174 Uiso 1 1 calc R U . . .
H30B H 0.250213 0.393989 0.997075 0.174 Uiso 1 1 calc R U . . .
H30C H 0.190249 0.447305 0.998764 0.174 Uiso 1 1 calc R U . . .
C2 C -0.0126(4) 0.8163(6) 0.1010(6) 0.143(4) Uani 1 1 d . U . . .
H2A H -0.021582 0.865136 0.094071 0.214 Uiso 1 1 calc R U . . .
H2B H -0.042344 0.797891 0.129861 0.214 Uiso 1 1 calc R U . . .
H2C H -0.020646 0.792205 0.059730 0.214 Uiso 1 1 calc R U . . .
O35 O 0.0303(3) 1.0970(3) 0.0716(3) 0.1246(19) Uani 1 1 d . . . . .
O30 O 0.4477(4) 0.4910(4) 0.6337(4) 0.151(3) Uani 1 1 d . . . . .
O36 O 0.1175(5) 1.0490(5) -0.0181(4) 0.086(2) Uani 0.5 1 d . . P . .
O34 O 0.3986(3) 0.7256(3) 0.4008(3) 0.1241(19) Uani 1 1 d . . . . .
O37 O 0.5441(5) 0.5338(6) 0.1042(5) 0.104(3) Uani 0.5 1 d . . P . .
O32 O 0.3024(5) 0.2475(6) 1.0430(4) 0.101(3) Uani 0.5 1 d . . P . .
O31 O 0.0618(5) 0.8087(5) 0.3111(6) 0.107(4) Uani 0.5 1 d . . P . .
O29 O 0.4874(9) 0.4379(7) 0.2420(8) 0.162(6) Uani 0.5 1 d . . P . .
O33 O 0.3166(4) 0.6816(5) 0.5010(3) 0.156(3) Uani 1 1 d . . . . .
O13 O -0.0328(14) 0.7521(12) 0.4058(8) 0.133(6) Uani 0.601(13) 1 d D U P A 1
O15 O 0.0570(8) 0.6776(12) 0.4439(10) 0.212(8) Uani 0.601(13) 1 d D U P A 1
O19 O -0.0468(8) 0.6422(6) 0.4499(7) 0.135(5) Uani 0.601(13) 1 d D U P A 1
O17 O -0.0031(12) 0.7336(7) 0.5168(5) 0.161(7) Uani 0.601(13) 1 d D U P A 1
O14 O -0.019(2) 0.737(2) 0.3937(12) 0.133(6) Uani 0.399(13) 1 d D U P A 2
O20 O -0.0024(12) 0.6316(6) 0.4480(11) 0.135(5) Uani 0.399(13) 1 d D U P A 2
O18 O -0.0594(10) 0.7227(12) 0.4952(11) 0.147(8) Uani 0.399(13) 1 d D U P A 2
O16 O 0.0545(10) 0.7220(13) 0.4920(13) 0.174(10) Uani 0.399(13) 1 d D U P A 2
O21 O 0.493(4) 0.916(2) 0.387(4) 0.141(10) Uani 0.5 1 d D U P B 1
O27 O 0.4700(11) 0.8594(16) 0.4644(16) 0.166(6) Uani 0.5 1 d D U P B 1
O25 O 0.575(4) 0.893(2) 0.492(2) 0.237(12) Uani 0.5 1 d D U P B 1
O23 O 0.5334(15) 0.8159(10) 0.3937(11) 0.197(8) Uani 0.5 1 d D U P B 1
O24 O 0.5835(9) 0.8494(17) 0.4089(11) 0.215(11) Uani 0.5 1 d D U P B 2
O26 O 0.576(4) 0.921(2) 0.474(3) 0.237(12) Uani 0.5 1 d D U P B 2
O22 O 0.508(4) 0.933(2) 0.397(4) 0.141(10) Uani 0.5 1 d D U P B 2
O28 O 0.4978(13) 0.8371(15) 0.4784(16) 0.166(6) Uani 0.5 1 d D U P B 2
O38 O 0.4406(9) 0.4406(9) 0.0659(13) 0.210(10) Uani 0.5 1 d . . P . .
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'
S S 0.3331 0.5567 '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 Ru1 Ru2 50.70(7) . .
O1 Ru1 O2 100.99(11) . .
O1 Ru1 O3 91.56(12) . .
O1 Ru1 N3 92.33(12) . .
O1 Ru1 N2 91.55(12) . .
O1 Ru1 N1 167.05(13) . .
O2 Ru1 Ru2 50.38(8) . .
O2 Ru1 O3 90.94(12) . .
O2 Ru1 N3 92.91(12) . .
O2 Ru1 N2 166.44(12) . .
O2 Ru1 N1 89.38(13) . .
O3 Ru1 Ru2 89.44(8) . .
O3 Ru1 N1 96.04(14) . .
N3 Ru1 Ru2 96.64(9) . .
N3 Ru1 O3 173.92(12) . .
N3 Ru1 N2 91.71(12) . .
N3 Ru1 N1 79.30(15) . .
N2 Ru1 Ru2 141.47(10) . .
N2 Ru1 O3 83.51(12) . .
N2 Ru1 N1 78.96(14) . .
N1 Ru1 Ru2 139.54(10) . .
O1 Ru2 Ru1 50.11(7) . .
O1 Ru2 O4 91.34(11) . .
O1 Ru2 N6 97.51(12) . .
O1 Ru2 N5 168.43(13) . .
O1 Ru2 N4 88.75(13) . .
O2 Ru2 Ru1 50.42(8) . .
O2 Ru2 O1 100.45(11) . .
O2 Ru2 O4 90.52(13) . .
O2 Ru2 N6 93.79(14) . .
O2 Ru2 N5 90.91(13) . .
O2 Ru2 N4 170.15(13) . .
O4 Ru2 Ru1 88.96(8) . .
O4 Ru2 N5 86.29(12) . .
O4 Ru2 N4 92.81(13) . .
N6 Ru2 Ru1 101.35(9) . .
N6 Ru2 O4 169.28(12) . .
N6 Ru2 N5 83.84(13) . .
N6 Ru2 N4 81.40(15) . .
N5 Ru2 Ru1 141.01(11) . .
N5 Ru2 N4 80.07(15) . .
N4 Ru2 Ru1 138.86(10) . .
O7 Ru4 Ru3 50.68(8) . .
O7 Ru4 O8 101.14(12) . .
O7 Ru4 O10 92.80(13) . .
O7 Ru4 N12 92.35(13) . .
O7 Ru4 N11 90.93(13) . .
O7 Ru4 N10 169.54(12) . .
O8 Ru4 Ru3 50.50(9) . .
O8 Ru4 O10 89.21(13) . .
O8 Ru4 N12 97.57(13) . .
O8 Ru4 N11 167.78(13) . .
O8 Ru4 N10 88.46(13) . .
O10 Ru4 Ru3 89.92(8) . .
O10 Ru4 N11 92.11(13) . .
O10 Ru4 N10 91.44(13) . .
N12 Ru4 Ru3 99.48(9) . .
N12 Ru4 O10 170.54(12) . .
N12 Ru4 N11 79.87(13) . .
N12 Ru4 N10 82.20(13) . .
N11 Ru4 Ru3 141.61(10) . .
N11 Ru4 N10 79.36(13) . .
N10 Ru4 Ru3 138.92(9) . .
O7 Ru3 Ru4 50.36(9) . .
O7 Ru3 O9 90.35(14) . .
O7 Ru3 N9 97.08(13) . .
O7 Ru3 N7 88.88(13) . .
O7 Ru3 N8 168.54(13) . .
O8 Ru3 Ru4 50.67(8) . .
O8 Ru3 O7 100.99(12) . .
O8 Ru3 O9 90.66(14) . .
O8 Ru3 N9 92.84(13) . .
O8 Ru3 N7 169.40(13) . .
O8 Ru3 N8 90.47(13) . .
O9 Ru3 Ru4 89.14(9) . .
O9 Ru3 N7 93.16(15) . .
O9 Ru3 N8 89.01(13) . .
N9 Ru3 Ru4 99.47(9) . .
N9 Ru3 O9 171.02(13) . .
N9 Ru3 N7 82.01(15) . .
N9 Ru3 N8 82.70(13) . .
N7 Ru3 Ru4 139.21(10) . .
N8 Ru3 Ru4 141.06(10) . .
N8 Ru3 N7 79.73(14) . .
O9 S2 O10 108.66(18) . .
O12 S2 O10 108.5(2) . .
O12 S2 O9 107.3(2) . .
O12 S2 O11 112.6(3) . .
O11 S2 O10 109.5(2) . .
O11 S2 O9 110.1(2) . .
O3 S1 O4 108.13(17) . .
O5 S1 O4 108.6(2) . .
O5 S1 O3 108.6(2) . .
O5 S1 O6 113.4(3) . .
O6 S1 O4 108.4(2) . .
O6 S1 O3 109.5(2) . .
O13 Cl1 O15 110.8(12) . .
O13 Cl1 O19 110.0(13) . .
O15 Cl1 O19 99.6(11) . .
O17 Cl1 O13 112.5(12) . .
O17 Cl1 O15 111.7(11) . .
O17 Cl1 O19 111.7(9) . .
O14 Cl1 O20 109.9(18) . .
O14 Cl1 O18 111.8(17) . .
O20 Cl1 O18 110.7(13) . .
O16 Cl1 O14 114(2) . .
O16 Cl1 O20 103.4(12) . .
O16 Cl1 O18 106.5(14) . .
O21 Cl2 O27 93(4) . .
O21 Cl2 O25 132(3) . .
O21 Cl2 O23 96(4) . .
O25 Cl2 O27 99(4) . .
O25 Cl2 O23 127(3) . .
O23 Cl2 O27 101(2) . .
O24 Cl2 O26 88(4) . .
O24 Cl2 O22 106(5) . .
O24 Cl2 O28 120.8(16) . .
O22 Cl2 O26 87(3) . .
O22 Cl2 O28 131(4) . .
O28 Cl2 O26 106(3) . .
Ru1 O1 Ru2 79.19(9) . .
Ru2 O2 Ru1 79.20(10) . .
Ru4 O7 Ru3 78.96(11) . .
Ru3 O8 Ru4 78.83(11) . .
S1 O4 Ru2 123.49(16) . .
S2 O10 Ru4 123.82(18) . .
S1 O3 Ru1 122.92(16) . .
C52 N12 Ru4 113.3(3) . .
C56 N12 Ru4 124.0(3) . .
C56 N12 C52 119.8(4) . .
C28 N6 Ru2 124.1(3) . .
C24 N6 Ru2 114.6(3) . .
C24 N6 C28 120.1(4) . .
S2 O9 Ru3 125.74(18) . .
C47 N11 Ru4 115.9(3) . .
C47 N11 C51 118.5(4) . .
C51 N11 Ru4 123.9(3) . .
C14 N3 Ru1 124.7(3) . .
C14 N3 C10 119.7(4) . .
C10 N3 Ru1 115.3(3) . .
C42 N9 Ru3 124.4(3) . .
C42 N9 C38 119.2(4) . .
C38 N9 Ru3 114.9(3) . .
C32 N7 Ru3 104.0(3) . .
C31 N7 Ru3 109.8(3) . .
C31 N7 C32 112.7(4) . .
C29 N7 Ru3 111.5(4) . .
C29 N7 C32 110.7(5) . .
C29 N7 C31 108.2(4) . .
C19 N5 Ru2 116.5(3) . .
C23 N5 Ru2 123.4(3) . .
C23 N5 C19 120.1(4) . .
C5 N2 Ru1 118.1(3) . .
C5 N2 C9 119.6(4) . .
C9 N2 Ru1 122.2(3) . .
C4 N1 Ru1 102.9(3) . .
C3 N1 Ru1 111.3(3) . .
C3 N1 C4 108.2(4) . .
C3 N1 C1 112.6(5) . .
C1 N1 Ru1 111.1(3) . .
C1 N1 C4 110.2(4) . .
C46 N10 Ru4 104.0(2) . .
C46 N10 C43 109.4(4) . .
C45 N10 Ru4 109.5(3) . .
C45 N10 C46 111.9(4) . .
C45 N10 C43 109.2(4) . .
C43 N10 Ru4 112.8(3) . .
C18 N4 Ru2 103.4(3) . .
C18 N4 C17 113.1(4) . .
C18 N4 C15 110.5(4) . .
C17 N4 Ru2 109.8(3) . .
C15 N4 Ru2 111.3(3) . .
C15 N4 C17 108.7(4) . .
C37 N8 Ru3 124.6(3) . .
C37 N8 C33 118.0(4) . .
C33 N8 Ru3 117.1(3) . .
N9 C42 H42 118.9 . .
N9 C42 C41 122.2(4) . .
C41 C42 H42 118.9 . .
N11 C47 C48 121.8(4) . .
N11 C47 C45 115.8(4) . .
C48 C47 C45 122.3(4) . .
N6 C28 H28 119.8 . .
N6 C28 C27 120.3(5) . .
C27 C28 H28 119.8 . .
N12 C52 C46 115.1(4) . .
N12 C52 C53 120.5(5) . .
C53 C52 C46 124.4(4) . .
N12 C56 H56 119.3 . .
N12 C56 C55 121.3(5) . .
C55 C56 H56 119.3 . .
N3 C14 H14 119.2 . .
N3 C14 C13 121.5(4) . .
C13 C14 H14 119.2 . .
N8 C37 H37 118.8 . .
N8 C37 C36 122.5(5) . .
C36 C37 H37 118.8 . .
N9 C38 C39 119.9(5) . .
N9 C38 C32 114.7(4) . .
C39 C38 C32 125.5(5) . .
N3 C10 C4 114.6(4) . .
N3 C10 C11 120.3(5) . .
C11 C10 C4 125.1(5) . .
C14 C13 H13 120.4 . .
C12 C13 C14 119.2(5) . .
C12 C13 H13 120.4 . .
N10 C46 H46A 109.4 . .
N10 C46 H46B 109.4 . .
C52 C46 N10 111.2(4) . .
C52 C46 H46A 109.4 . .
C52 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
N6 C24 C18 115.1(4) . .
N6 C24 C25 120.8(5) . .
C25 C24 C18 124.1(5) . .
N1 C4 H4A 109.9 . .
N1 C4 H4B 109.9 . .
C10 C4 N1 108.9(4) . .
C10 C4 H4A 109.9 . .
C10 C4 H4B 109.9 . .
H4A C4 H4B 108.3 . .
N2 C5 C3 116.5(4) . .
N2 C5 C6 120.9(5) . .
C6 C5 C3 122.5(5) . .
C47 C48 H48 120.4 . .
C49 C48 C47 119.3(5) . .
C49 C48 H48 120.4 . .
N2 C9 H9 119.3 . .
N2 C9 C8 121.4(5) . .
C8 C9 H9 119.3 . .
N10 C45 C47 111.7(3) . .
N10 C45 H45A 109.3 . .
N10 C45 H45B 109.3 . .
C47 C45 H45A 109.3 . .
C47 C45 H45B 109.3 . .
H45A C45 H45B 107.9 . .
N4 C18 C24 111.4(4) . .
N4 C18 H18A 109.4 . .
N4 C18 H18B 109.4 . .
C24 C18 H18A 109.4 . .
C24 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
N5 C19 C17 117.8(4) . .
N5 C19 C20 120.8(6) . .
C20 C19 C17 121.3(5) . .
C52 C53 H53 120.2 . .
C52 C53 C54 119.7(5) . .
C54 C53 H53 120.2 . .
C38 C39 H39 119.5 . .
C40 C39 C38 121.0(5) . .
C40 C39 H39 119.5 . .
C42 C41 H41 120.6 . .
C42 C41 C40 118.8(5) . .
C40 C41 H41 120.6 . .
C28 C27 H27 120.5 . .
C26 C27 C28 119.0(6) . .
C26 C27 H27 120.5 . .
N5 C23 H23 119.2 . .
N5 C23 C22 121.6(6) . .
C22 C23 H23 119.2 . .
N11 C51 H51 119.1 . .
N11 C51 C50 121.8(5) . .
C50 C51 H51 119.1 . .
C56 C55 H55 120.5 . .
C54 C55 C56 119.0(5) . .
C54 C55 H55 120.5 . .
C51 C50 H50 120.3 . .
C49 C50 C51 119.4(5) . .
C49 C50 H50 120.3 . .
N7 C32 H32A 109.2 . .
N7 C32 H32B 109.2 . .
C38 C32 N7 112.0(4) . .
C38 C32 H32A 109.2 . .
C38 C32 H32B 109.2 . .
H32A C32 H32B 107.9 . .
N8 C33 C34 121.8(5) . .
N8 C33 C31 116.0(4) . .
C34 C33 C31 122.1(4) . .
C53 C54 H54 120.2 . .
C55 C54 C53 119.6(5) . .
C55 C54 H54 120.2 . .
C9 C8 H8 120.2 . .
C7 C8 C9 119.5(6) . .
C7 C8 H8 120.2 . .
C48 C49 H49 120.4 . .
C50 C49 C48 119.1(5) . .
C50 C49 H49 120.4 . .
C37 C36 H36 120.3 . .
C37 C36 C35 119.4(5) . .
C35 C36 H36 120.3 . .
C13 C12 H12 120.1 . .
C13 C12 C11 119.8(5) . .
C11 C12 H12 120.1 . .
C10 C11 H11 120.3 . .
C12 C11 C10 119.5(5) . .
C12 C11 H11 120.3 . .
N4 C17 H17A 108.6 . .
N4 C17 H17B 108.6 . .
C19 C17 N4 114.5(4) . .
C19 C17 H17A 108.6 . .
C19 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
N4 C15 H15A 108.6 . .
N4 C15 H15B 108.6 . .
N4 C15 C16 114.5(5) . .
H15A C15 H15B 107.6 . .
C16 C15 H15A 108.6 . .
C16 C15 H15B 108.6 . .
C33 C34 H34 120.3 . .
C35 C34 C33 119.3(5) . .
C35 C34 H34 120.3 . .
N7 C31 H31A 108.8 . .
N7 C31 H31B 108.8 . .
C33 C31 N7 113.7(4) . .
C33 C31 H31A 108.8 . .
C33 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
C36 C35 H35 120.5 . .
C34 C35 C36 119.0(5) . .
C34 C35 H35 120.5 . .
N1 C3 C5 113.0(4) . .
N1 C3 H3A 109.0 . .
N1 C3 H3B 109.0 . .
C5 C3 H3A 109.0 . .
C5 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C5 C6 H6 120.4 . .
C7 C6 C5 119.2(5) . .
C7 C6 H6 120.4 . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C20 C21 C22 120.5(5) . .
C39 C40 C41 118.9(5) . .
C39 C40 H40 120.5 . .
C41 C40 H40 120.5 . .
C8 C7 C6 119.1(5) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C27 C26 H26 119.7 . .
C27 C26 C25 120.5(5) . .
C25 C26 H26 119.7 . .
N10 C43 H43A 108.4 . .
N10 C43 H43B 108.4 . .
N10 C43 C44 115.5(4) . .
H43A C43 H43B 107.5 . .
C44 C43 H43A 108.4 . .
C44 C43 H43B 108.4 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C23 C22 H22 121.0 . .
C21 C22 C23 118.0(7) . .
C21 C22 H22 121.0 . .
C24 C25 H25 120.4 . .
C26 C25 C24 119.2(6) . .
C26 C25 H25 120.4 . .
N1 C1 H1A 108.1 . .
N1 C1 H1B 108.1 . .
H1A C1 H1B 107.3 . .
C2 C1 N1 116.6(7) . .
C2 C1 H1A 108.1 . .
C2 C1 H1B 108.1 . .
C19 C20 H20 120.5 . .
C21 C20 C19 119.0(6) . .
C21 C20 H20 120.5 . .
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 . .
N7 C29 H29A 108.0 . .
N7 C29 H29B 108.0 . .
H29A C29 H29B 107.2 . .
C30 C29 N7 117.4(6) . .
C30 C29 H29A 108.0 . .
C30 C29 H29B 108.0 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Ru2 2.4705(4) .
Ru1 O1 1.930(3) .
Ru1 O2 1.939(3) .
Ru1 O3 2.094(3) .
Ru1 N3 2.045(3) .
Ru1 N2 2.091(3) .
Ru1 N1 2.158(4) .
Ru2 O1 1.946(2) .
Ru2 O2 1.937(3) .
Ru2 O4 2.090(3) .
Ru2 N6 2.043(3) .
Ru2 N5 2.091(3) .
Ru2 N4 2.153(3) .
Ru4 Ru3 2.4570(4) .
Ru4 O7 1.928(3) .
Ru4 O8 1.937(3) .
Ru4 O10 2.093(3) .
Ru4 N12 2.049(3) .
Ru4 N11 2.108(3) .
Ru4 N10 2.152(3) .
Ru3 O7 1.937(3) .
Ru3 O8 1.933(3) .
Ru3 O9 2.085(3) .
Ru3 N9 2.039(3) .
Ru3 N7 2.146(4) .
Ru3 N8 2.091(4) .
S2 O10 1.498(3) .
S2 O9 1.486(3) .
S2 O12 1.433(4) .
S2 O11 1.436(4) .
S1 O4 1.491(3) .
S1 O3 1.488(3) .
S1 O5 1.435(4) .
S1 O6 1.449(4) .
Cl1 O13 1.406(12) .
Cl1 O15 1.418(11) .
Cl1 O19 1.433(9) .
Cl1 O17 1.369(9) .
Cl1 O14 1.405(15) .
Cl1 O20 1.418(12) .
Cl1 O18 1.447(10) .
Cl1 O16 1.372(10) .
Cl2 O21 1.378(17) .
Cl2 O27 1.429(16) .
Cl2 O25 1.419(17) .
Cl2 O23 1.429(15) .
Cl2 O24 1.355(13) .
Cl2 O26 1.436(18) .
Cl2 O22 1.372(17) .
Cl2 O28 1.379(15) .
N12 C52 1.363(5) .
N12 C56 1.331(6) .
N6 C28 1.345(6) .
N6 C24 1.344(6) .
N11 C47 1.340(6) .
N11 C51 1.342(6) .
N3 C14 1.343(6) .
N3 C10 1.348(6) .
N9 C42 1.345(6) .
N9 C38 1.357(5) .
N7 C32 1.503(7) .
N7 C31 1.494(6) .
N7 C29 1.493(7) .
N5 C19 1.342(6) .
N5 C23 1.338(6) .
N2 C5 1.333(6) .
N2 C9 1.338(6) .
N1 C4 1.504(7) .
N1 C3 1.488(6) .
N1 C1 1.490(7) .
N10 C46 1.491(6) .
N10 C45 1.490(5) .
N10 C43 1.508(6) .
N4 C18 1.491(6) .
N4 C17 1.502(6) .
N4 C15 1.502(7) .
N8 C37 1.334(6) .
N8 C33 1.345(6) .
C42 H42 0.9300 .
C42 C41 1.375(6) .
C47 C48 1.381(6) .
C47 C45 1.494(6) .
C28 H28 0.9300 .
C28 C27 1.395(7) .
C52 C46 1.491(7) .
C52 C53 1.374(7) .
C56 H56 0.9300 .
C56 C55 1.392(7) .
C14 H14 0.9300 .
C14 C13 1.377(6) .
C37 H37 0.9300 .
C37 C36 1.368(7) .
C38 C39 1.381(8) .
C38 C32 1.497(8) .
C10 C4 1.496(7) .
C10 C11 1.389(7) .
C13 H13 0.9300 .
C13 C12 1.362(8) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C24 C18 1.495(8) .
C24 C25 1.377(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C3 1.505(8) .
C5 C6 1.388(7) .
C48 H48 0.9300 .
C48 C49 1.371(8) .
C9 H9 0.9300 .
C9 C8 1.374(7) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C17 1.467(9) .
C19 C20 1.382(7) .
C53 H53 0.9300 .
C53 C54 1.375(9) .
C39 H39 0.9300 .
C39 C40 1.361(9) .
C41 H41 0.9300 .
C41 C40 1.381(8) .
C27 H27 0.9300 .
C27 C26 1.355(10) .
C23 H23 0.9300 .
C23 C22 1.386(7) .
C51 H51 0.9300 .
C51 C50 1.383(7) .
C55 H55 0.9300 .
C55 C54 1.366(9) .
C50 H50 0.9300 .
C50 C49 1.363(9) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.383(6) .
C33 C31 1.487(7) .
C54 H54 0.9300 .
C8 H8 0.9300 .
C8 C7 1.361(10) .
C49 H49 0.9300 .
C36 H36 0.9300 .
C36 C35 1.369(9) .
C12 H12 0.9300 .
C12 C11 1.371(9) .
C11 H11 0.9300 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.518(8) .
C34 H34 0.9300 .
C34 C35 1.359(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C35 H35 0.9300 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C6 H6 0.9300 .
C6 C7 1.374(10) .
C21 H21 0.9300 .
C21 C22 1.375(11) .
C21 C20 1.368(11) .
C40 H40 0.9300 .
C7 H7 0.9300 .
C26 H26 0.9300 .
C26 C25 1.363(10) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44 1.534(8) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C22 H22 0.9300 .
C25 H25 0.9300 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C2 1.469(10) .
C20 H20 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.428(10) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 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
Ru1 N3 C14 C13 -175.6(3) . . . .
Ru1 N3 C10 C4 -5.8(5) . . . .
Ru1 N3 C10 C11 174.1(4) . . . .
Ru1 N2 C5 C3 -2.6(6) . . . .
Ru1 N2 C5 C6 179.2(4) . . . .
Ru1 N2 C9 C8 179.5(4) . . . .
Ru1 N1 C4 C10 -45.4(4) . . . .
Ru1 N1 C3 C5 -16.2(6) . . . .
Ru1 N1 C1 C2 -165.2(7) . . . .
Ru2 N6 C28 C27 -169.0(3) . . . .
Ru2 N6 C24 C18 -11.7(5) . . . .
Ru2 N6 C24 C25 169.4(4) . . . .
Ru2 N5 C19 C17 1.5(6) . . . .
Ru2 N5 C19 C20 178.7(4) . . . .
Ru2 N5 C23 C22 -178.0(4) . . . .
Ru2 N4 C18 C24 -39.7(5) . . . .
Ru2 N4 C17 C19 13.0(6) . . . .
Ru2 N4 C15 C16 -174.4(5) . . . .
Ru4 N12 C52 C46 18.5(5) . . . .
Ru4 N12 C52 C53 -161.5(4) . . . .
Ru4 N12 C56 C55 159.4(4) . . . .
Ru4 N11 C47 C48 165.0(3) . . . .
Ru4 N11 C47 C45 -16.7(5) . . . .
Ru4 N11 C51 C50 -164.7(4) . . . .
Ru4 N10 C46 C52 38.6(4) . . . .
Ru4 N10 C45 C47 -28.3(4) . . . .
Ru4 N10 C43 C44 -179.9(4) . . . .
Ru3 N9 C42 C41 166.8(4) . . . .
Ru3 N9 C38 C39 -167.3(4) . . . .
Ru3 N9 C38 C32 12.9(5) . . . .
Ru3 N7 C32 C38 37.2(5) . . . .
Ru3 N7 C31 C33 -20.8(6) . . . .
Ru3 N7 C29 C30 177.7(6) . . . .
Ru3 N8 C37 C36 -175.2(4) . . . .
Ru3 N8 C33 C34 176.3(4) . . . .
Ru3 N8 C33 C31 -7.9(5) . . . .
O4 S1 O3 Ru1 -28.8(3) . . . .
O10 S2 O9 Ru3 -16.4(4) . . . .
O3 S1 O4 Ru2 29.2(3) . . . .
N12 C52 C46 N10 -40.2(5) . . . .
N12 C52 C53 C54 1.2(8) . . . .
N12 C56 C55 C54 -1.2(8) . . . .
N6 C28 C27 C26 1.8(7) . . . .
N6 C24 C18 N4 36.5(6) . . . .
N6 C24 C25 C26 -0.2(9) . . . .
O9 S2 O10 Ru4 19.1(3) . . . .
O12 S2 O10 Ru4 135.5(3) . . . .
O12 S2 O9 Ru3 -133.6(3) . . . .
N11 C47 C48 C49 1.2(7) . . . .
N11 C47 C45 N10 30.4(5) . . . .
N11 C51 C50 C49 0.5(9) . . . .
N3 C14 C13 C12 2.2(7) . . . .
N3 C10 C4 N1 36.3(5) . . . .
N3 C10 C11 C12 1.8(8) . . . .
N9 C42 C41 C40 -1.8(7) . . . .
N9 C38 C39 C40 0.1(8) . . . .
N9 C38 C32 N7 -35.3(6) . . . .
N5 C19 C17 N4 -10.1(8) . . . .
N5 C19 C20 C21 0.0(9) . . . .
N5 C23 C22 C21 -1.4(9) . . . .
N2 C5 C3 N1 12.8(7) . . . .
N2 C5 C6 C7 1.7(8) . . . .
N2 C9 C8 C7 1.3(8) . . . .
O5 S1 O4 Ru2 146.9(3) . . . .
O5 S1 O3 Ru1 -146.5(3) . . . .
N8 C37 C36 C35 -0.1(9) . . . .
N8 C33 C34 C35 -1.2(8) . . . .
N8 C33 C31 N7 19.5(7) . . . .
O11 S2 O10 Ru4 -101.2(3) . . . .
O11 S2 O9 Ru3 103.6(3) . . . .
O6 S1 O4 Ru2 -89.5(3) . . . .
O6 S1 O3 Ru1 89.2(3) . . . .
C42 N9 C38 C39 -0.7(7) . . . .
C42 N9 C38 C32 179.5(4) . . . .
C42 C41 C40 C39 1.1(8) . . . .
C47 N11 C51 C50 -0.1(7) . . . .
C47 C48 C49 C50 -0.7(8) . . . .
C28 N6 C24 C18 -179.6(4) . . . .
C28 N6 C24 C25 1.6(7) . . . .
C28 C27 C26 C25 -0.5(9) . . . .
C52 N12 C56 C55 0.3(7) . . . .
C52 C53 C54 C55 -2.1(9) . . . .
C56 N12 C52 C46 179.7(4) . . . .
C56 N12 C52 C53 -0.3(6) . . . .
C56 C55 C54 C53 2.0(9) . . . .
C14 N3 C10 C4 179.3(4) . . . .
C14 N3 C10 C11 -0.8(7) . . . .
C14 C13 C12 C11 -1.1(8) . . . .
C37 N8 C33 C34 2.5(7) . . . .
C37 N8 C33 C31 178.3(5) . . . .
C37 C36 C35 C34 1.4(9) . . . .
C38 N9 C42 C41 1.6(6) . . . .
C38 C39 C40 C41 -0.3(9) . . . .
C10 N3 C14 C13 -1.2(6) . . . .
C13 C12 C11 C10 -0.9(9) . . . .
C46 N10 C45 C47 86.5(5) . . . .
C46 N10 C43 C44 64.9(6) . . . .
C46 C52 C53 C54 -178.8(5) . . . .
C24 N6 C28 C27 -2.4(6) . . . .
C4 N1 C3 C5 -128.6(5) . . . .
C4 N1 C1 C2 -51.8(9) . . . .
C4 C10 C11 C12 -178.3(5) . . . .
C5 N2 C9 C8 -4.6(7) . . . .
C5 C6 C7 C8 -4.9(9) . . . .
C48 C47 C45 N10 -151.3(4) . . . .
C9 N2 C5 C3 -178.7(5) . . . .
C9 N2 C5 C6 3.0(7) . . . .
C9 C8 C7 C6 3.4(9) . . . .
C45 N10 C46 C52 -79.5(4) . . . .
C45 N10 C43 C44 -57.8(6) . . . .
C45 C47 C48 C49 -176.9(5) . . . .
C18 N4 C17 C19 -101.9(6) . . . .
C18 N4 C15 C16 -60.1(7) . . . .
C18 C24 C25 C26 -179.0(6) . . . .
C19 N5 C23 C22 2.3(7) . . . .
C53 C52 C46 N10 139.8(5) . . . .
C39 C38 C32 N7 144.9(5) . . . .
C27 C26 C25 C24 -0.3(9) . . . .
C23 N5 C19 C17 -178.8(5) . . . .
C23 N5 C19 C20 -1.6(7) . . . .
C51 N11 C47 C48 -0.8(6) . . . .
C51 N11 C47 C45 177.5(4) . . . .
C51 C50 C49 C48 -0.1(9) . . . .
C32 N7 C31 C33 94.6(6) . . . .
C32 N7 C29 C30 62.5(8) . . . .
C32 C38 C39 C40 179.9(5) . . . .
C33 N8 C37 C36 -1.8(7) . . . .
C33 C34 C35 C36 -0.8(9) . . . .
C11 C10 C4 N1 -143.6(5) . . . .
C17 N4 C18 C24 79.0(5) . . . .
C17 N4 C15 C16 64.6(7) . . . .
C17 C19 C20 C21 177.1(6) . . . .
C15 N4 C18 C24 -158.8(4) . . . .
C15 N4 C17 C19 135.0(5) . . . .
C34 C33 C31 N7 -164.8(5) . . . .
C31 N7 C32 C38 -81.7(5) . . . .
C31 N7 C29 C30 -61.4(9) . . . .
C31 C33 C34 C35 -176.8(6) . . . .
C3 N1 C4 C10 72.4(5) . . . .
C3 N1 C1 C2 69.2(9) . . . .
C3 C5 C6 C7 -176.5(6) . . . .
C6 C5 C3 N1 -169.0(5) . . . .
C43 N10 C46 C52 159.3(4) . . . .
C43 N10 C45 C47 -152.2(4) . . . .
C22 C21 C20 C19 0.9(11) . . . .
C25 C24 C18 N4 -144.7(5) . . . .
C1 N1 C4 C10 -164.0(4) . . . .
C1 N1 C3 C5 109.3(6) . . . .
C20 C19 C17 N4 172.7(5) . . . .
C20 C21 C22 C23 -0.2(10) . . . .
C29 N7 C32 C38 157.0(5) . . . .
C29 N7 C31 C33 -142.7(6) . . . .
