#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014203.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_7014203
loop_
_publ_author_name
'Kar, Sanjib'
'Pradhan, Biswajit'
'Sinha, Rajeev Kumar'
'Kundu, Tapanendu'
'Kodgire, Prashant'
'Rao, K. Krishnamurthy'
'Puranik, Vedavati G.'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Synthesis, structure, redox, NLO and DNA interaction aspects of
 [((L'-'")2RuII)3(mu3-L)]3+ and [(L')2RuII(NC5H4S-)]+[L3- =
 1,3,5-triazine-2,4,6-trithiolato, L'-'" = arylazopyridine].
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1752
_journal_page_last               1760
_journal_paper_doi               10.1039/b403332a
_journal_year                    2004
_chemical_formula_sum            'C69 H56 Cl3 N21 O13 Ru3 S3'
_chemical_formula_weight         1893.09
_chemical_melting_point          'C69 H54 N21 Ru3 S3 (ClO4)3.H2O.'
_chemical_name_common            'Trinuclear Ru Complex'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.586(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.716(8)
_cell_length_b                   23.618(12)
_cell_length_c                   20.997(11)
_cell_measurement_reflns_used    869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.37
_cell_volume                     7793(7)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'SHELXTL and PLATON'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       ' Bruker Smart APEX'
_diffrn_measurement_device_type  ' CCD Area Detector'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2493
_diffrn_reflns_av_sigmaI/netI    0.2247
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66492
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.8492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         13698
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                5665
_reflns_number_total             13698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403332a.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7014203
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.70037(5) 0.58527(3) 0.85433(4) 0.0409(2) Uani 1 1 d . . .
S1 S 0.82136(18) 0.54550(11) 0.79874(13) 0.0507(8) Uani 1 1 d . . .
N1 N 0.6563(5) 0.6044(4) 0.7663(4) 0.049(2) Uani 1 1 d . . .
N2 N 0.7159(6) 0.6926(4) 0.7913(5) 0.056(3) Uani 1 1 d . . .
N3 N 0.7286(5) 0.6672(3) 0.8449(4) 0.046(2) Uani 1 1 d . . .
N4 N 0.7495(6) 0.5756(3) 0.9413(4) 0.047(2) Uani 1 1 d . . .
N5 N 0.6086(6) 0.5832(3) 0.9713(5) 0.049(2) Uani 1 1 d . . .
N6 N 0.5971(6) 0.5927(3) 0.9113(4) 0.039(2) Uani 1 1 d . . .
C1 C 0.6189(8) 0.5721(5) 0.7203(6) 0.069(4) Uani 1 1 d . . .
H1 H 0.6038 0.5352 0.7309 0.083 Uiso 1 1 calc R . .
C2 C 0.6018(9) 0.5899(6) 0.6598(6) 0.082(4) Uani 1 1 d . . .
H2 H 0.5773 0.5658 0.6299 0.099 Uiso 1 1 calc R . .
C3 C 0.6224(9) 0.6457(7) 0.6443(6) 0.085(4) Uani 1 1 d . . .
H3 H 0.6095 0.6598 0.6040 0.102 Uiso 1 1 calc R . .
C4 C 0.6618(7) 0.6796(5) 0.6887(6) 0.064(3) Uani 1 1 d . . .
H4 H 0.6774 0.7164 0.6784 0.076 Uiso 1 1 calc R . .
C5 C 0.6776(7) 0.6589(5) 0.7473(5) 0.052(3) Uani 1 1 d . . .
C6 C 0.7759(7) 0.6984(4) 0.8905(5) 0.051(3) Uani 1 1 d . . .
C7 C 0.8527(9) 0.7217(6) 0.8747(6) 0.085(4) Uani 1 1 d . . .
H7 H 0.8727 0.7182 0.8333 0.102 Uiso 1 1 calc R . .
C8 C 0.9001(11) 0.7502(7) 0.9195(8) 0.122(6) Uani 1 1 d . . .
H8 H 0.9528 0.7650 0.9085 0.147 Uiso 1 1 calc R . .
C9 C 0.8714(11) 0.7571(6) 0.9793(7) 0.099(5) Uani 1 1 d . . .
H9 H 0.9048 0.7761 1.0091 0.119 Uiso 1 1 calc R . .
C10 C 0.7950(11) 0.7367(5) 0.9961(6) 0.086(5) Uani 1 1 d . . .
H10 H 0.7742 0.7432 1.0368 0.103 Uiso 1 1 calc R . .
C11 C 0.7479(8) 0.7061(4) 0.9525(6) 0.064(4) Uani 1 1 d . . .
H11 H 0.6963 0.6903 0.9647 0.076 Uiso 1 1 calc R . .
C12 C 0.8308(9) 0.5723(4) 0.9606(6) 0.062(3) Uani 1 1 d . . .
H12 H 0.8726 0.5703 0.9296 0.074 Uiso 1 1 calc R . .
C13 C 0.8564(9) 0.5717(5) 1.0245(8) 0.080(4) Uani 1 1 d . . .
H13 H 0.9139 0.5706 1.0353 0.095 Uiso 1 1 calc R . .
C14 C 0.7955(10) 0.5726(5) 1.0713(6) 0.078(4) Uani 1 1 d . . .
H14 H 0.8109 0.5723 1.1142 0.094 Uiso 1 1 calc R . .
C15 C 0.7117(9) 0.5740(5) 1.0529(6) 0.069(4) Uani 1 1 d . . .
H15 H 0.6692 0.5736 1.0834 0.083 Uiso 1 1 calc R . .
C16 C 0.6909(8) 0.5761(4) 0.9895(6) 0.045(3) Uani 1 1 d . . .
C17 C 0.5104(7) 0.5988(4) 0.8932(5) 0.045(3) Uani 1 1 d . . .
C18 C 0.4877(8) 0.6302(5) 0.8410(5) 0.064(3) Uani 1 1 d . . .
H18 H 0.5297 0.6481 0.8175 0.076 Uiso 1 1 calc R . .
C19 C 0.4039(10) 0.6357(6) 0.8228(6) 0.081(4) Uani 1 1 d . . .
H19 H 0.3904 0.6568 0.7866 0.098 Uiso 1 1 calc R . .
C20 C 0.3409(9) 0.6113(6) 0.8558(7) 0.082(4) Uani 1 1 d . . .
H20 H 0.2845 0.6153 0.8428 0.099 Uiso 1 1 calc R . .
C21 C 0.3613(9) 0.5803(5) 0.9094(7) 0.074(4) Uani 1 1 d . . .
H21 H 0.3182 0.5631 0.9325 0.088 Uiso 1 1 calc R . .
C22 C 0.4440(8) 0.5742(4) 0.9293(5) 0.058(3) Uani 1 1 d . . .
H22 H 0.4567 0.5541 0.9663 0.070 Uiso 1 1 calc R . .
Ru2 Ru 0.85582(5) 0.39623(3) 0.71392(4) 0.0411(2) Uani 1 1 d . . .
S2 S 0.74212(18) 0.33371(10) 0.74886(12) 0.0473(7) Uani 1 1 d . . .
N7 N 0.9326(5) 0.3548(4) 0.7769(4) 0.053(2) Uani 1 1 d . . .
N8 N 0.9780(6) 0.3098(4) 0.6822(5) 0.058(3) Uani 1 1 d . . .
N9 N 0.9257(6) 0.3452(4) 0.6604(4) 0.048(2) Uani 1 1 d . . .
N10 N 0.7843(6) 0.4334(4) 0.6438(4) 0.046(2) Uani 1 1 d . . .
N11 N 0.9045(7) 0.4914(4) 0.6355(4) 0.056(3) Uani 1 1 d . . .
N12 N 0.9292(6) 0.4626(3) 0.6845(4) 0.045(2) Uani 1 1 d . . .
C23 C 0.9372(8) 0.3580(5) 0.8400(6) 0.066(3) Uani 1 1 d . . .
H23 H 0.9065 0.3866 0.8598 0.079 Uiso 1 1 calc R . .
C24 C 0.9843(9) 0.3222(6) 0.8783(6) 0.086(4) Uani 1 1 d . . .
H24 H 0.9858 0.3264 0.9223 0.103 Uiso 1 1 calc R . .
C25 C 1.0286(9) 0.2803(7) 0.8487(7) 0.094(5) Uani 1 1 d . . .
H25 H 1.0613 0.2557 0.8732 0.113 Uiso 1 1 calc R . .
C26 C 1.0264(8) 0.2733(5) 0.7836(7) 0.077(4) Uani 1 1 d . . .
H26 H 1.0561 0.2444 0.7636 0.093 Uiso 1 1 calc R . .
C27 C 0.9769(7) 0.3124(5) 0.7495(6) 0.055(3) Uani 1 1 d . . .
C28 C 0.9286(8) 0.3504(4) 0.5923(6) 0.048(3) Uani 1 1 d . . .
C29 C 0.8569(9) 0.3442(5) 0.5572(6) 0.067(4) Uani 1 1 d . . .
H29 H 0.8065 0.3345 0.5773 0.081 Uiso 1 1 calc R . .
C30 C 0.8570(11) 0.3520(5) 0.4914(7) 0.091(5) Uani 1 1 d . . .
H30 H 0.8082 0.3466 0.4667 0.109 Uiso 1 1 calc R . .
C31 C 0.9351(15) 0.3684(6) 0.4639(7) 0.103(6) Uani 1 1 d . . .
H31 H 0.9382 0.3748 0.4203 0.124 Uiso 1 1 calc R . .
C32 C 1.0034(13) 0.3744(6) 0.5001(8) 0.103(6) Uani 1 1 d . . .
H32 H 1.0540 0.3856 0.4813 0.124 Uiso 1 1 calc R . .
C33 C 1.0024(9) 0.3651(4) 0.5631(6) 0.069(4) Uani 1 1 d . . .
H33 H 1.0523 0.3687 0.5869 0.083 Uiso 1 1 calc R . .
C34 C 0.7079(9) 0.4214(5) 0.6215(6) 0.068(4) Uani 1 1 d . . .
H34 H 0.6776 0.3935 0.6428 0.081 Uiso 1 1 calc R . .
C35 C 0.6691(9) 0.4455(6) 0.5709(7) 0.083(4) Uani 1 1 d . . .
H35 H 0.6157 0.4337 0.5569 0.100 Uiso 1 1 calc R . .
C36 C 0.7128(11) 0.4893(7) 0.5403(7) 0.098(5) Uani 1 1 d . . .
H36 H 0.6889 0.5076 0.5052 0.118 Uiso 1 1 calc R . .
C37 C 0.7894(10) 0.5040(5) 0.5625(6) 0.081(4) Uani 1 1 d . . .
H37 H 0.8191 0.5334 0.5435 0.097 Uiso 1 1 calc R . .
C38 C 0.8244(8) 0.4757(5) 0.6134(6) 0.055(3) Uani 1 1 d . . .
C39 C 1.0130(8) 0.4779(4) 0.7071(6) 0.051(3) Uani 1 1 d . . .
C40 C 1.0253(9) 0.4818(5) 0.7709(7) 0.068(4) Uani 1 1 d . . .
H40 H 0.9826 0.4715 0.7990 0.082 Uiso 1 1 calc R . .
C41 C 1.1038(12) 0.5018(6) 0.7936(8) 0.093(5) Uani 1 1 d . . .
H41 H 1.1130 0.5065 0.8371 0.111 Uiso 1 1 calc R . .
C42 C 1.1664(12) 0.5143(7) 0.7521(12) 0.118(7) Uani 1 1 d . . .
H42 H 1.2193 0.5262 0.7671 0.142 Uiso 1 1 calc R . .
C43 C 1.1516(11) 0.5092(7) 0.6879(11) 0.114(6) Uani 1 1 d . . .
H43 H 1.1942 0.5187 0.6594 0.137 Uiso 1 1 calc R . .
C44 C 1.0758(9) 0.4905(5) 0.6656(7) 0.080(4) Uani 1 1 d . . .
H44 H 1.0666 0.4863 0.6220 0.096 Uiso 1 1 calc R . .
Ru3 Ru 0.52910(5) 0.36428(3) 0.83877(4) 0.0405(2) Uani 1 1 d . . .
S3 S 0.54408(17) 0.45467(11) 0.89346(13) 0.0512(8) Uani 1 1 d . . .
N13 N 0.5617(5) 0.3261(3) 0.9216(4) 0.038(2) Uani 1 1 d . . .
N14 N 0.4176(6) 0.3018(3) 0.9204(5) 0.050(2) Uani 1 1 d . . .
N15 N 0.4187(5) 0.3298(3) 0.8670(4) 0.046(2) Uani 1 1 d . . .
N16 N 0.4909(5) 0.4016(4) 0.7558(4) 0.055(2) Uani 1 1 d . . .
N17 N 0.5089(5) 0.3101(4) 0.7158(4) 0.049(2) Uani 1 1 d . . .
N18 N 0.5313(5) 0.3008(3) 0.7734(4) 0.041(2) Uani 1 1 d . . .
C45 C 0.6352(7) 0.3239(4) 0.9517(5) 0.047(3) Uani 1 1 d . . .
H45 H 0.6817 0.3412 0.9327 0.056 Uiso 1 1 calc R . .
C46 C 0.6485(8) 0.2973(5) 1.0101(6) 0.065(3) Uani 1 1 d . . .
H46 H 0.7024 0.2966 1.0288 0.079 Uiso 1 1 calc R . .
C47 C 0.5801(9) 0.2721(5) 1.0399(6) 0.063(3) Uani 1 1 d . . .
H47 H 0.5867 0.2539 1.0789 0.075 Uiso 1 1 calc R . .
C48 C 0.5038(8) 0.2748(4) 1.0103(5) 0.055(3) Uani 1 1 d . . .
H48 H 0.4568 0.2583 1.0295 0.066 Uiso 1 1 calc R . .
C49 C 0.4935(7) 0.3019(4) 0.9509(5) 0.040(3) Uani 1 1 d . . .
C50 C 0.3464(7) 0.3225(5) 0.8265(5) 0.050(3) Uani 1 1 d . . .
C51 C 0.3166(8) 0.2670(6) 0.8190(6) 0.073(4) Uani 1 1 d . . .
H51 H 0.3382 0.2371 0.8430 0.087 Uiso 1 1 calc R . .
C52 C 0.2519(10) 0.2591(8) 0.7727(8) 0.104(5) Uani 1 1 d . . .
H52 H 0.2281 0.2233 0.7679 0.125 Uiso 1 1 calc R . .
C53 C 0.2233(10) 0.3016(10) 0.7350(8) 0.116(6) Uani 1 1 d . . .
H53 H 0.1861 0.2937 0.7014 0.139 Uiso 1 1 calc R . .
C54 C 0.3133(8) 0.3670(6) 0.7922(6) 0.067(3) Uani 1 1 d . . .
H54 H 0.3336 0.4035 0.7995 0.080 Uiso 1 1 calc R . .
C55 C 0.4656(7) 0.4557(5) 0.7449(6) 0.065(3) Uani 1 1 d . . .
H55 H 0.4661 0.4814 0.7784 0.078 Uiso 1 1 calc R . .
C56 C 0.4394(9) 0.4735(6) 0.6856(8) 0.093(5) Uani 1 1 d . . .
H56 H 0.4230 0.5111 0.6803 0.112 Uiso 1 1 calc R . .
C57 C 0.4363(10) 0.4387(8) 0.6347(8) 0.104(5) Uani 1 1 d . . .
H57 H 0.4183 0.4514 0.5949 0.124 Uiso 1 1 calc R . .
C58 C 0.4606(9) 0.3844(7) 0.6445(6) 0.093(5) Uani 1 1 d . . .
H58 H 0.4591 0.3585 0.6112 0.112 Uiso 1 1 calc R . .
C59 C 0.4880(7) 0.3674(6) 0.7051(6) 0.059(3) Uani 1 1 d . . .
C60 C 0.5435(7) 0.2410(4) 0.7868(5) 0.042(3) Uani 1 1 d . . .
C61 C 0.4916(8) 0.2030(5) 0.7560(5) 0.066(3) Uani 1 1 d . . .
H61 H 0.4509 0.2151 0.7266 0.079 Uiso 1 1 calc R . .
C62 C 0.5017(10) 0.1455(6) 0.7702(7) 0.083(4) Uani 1 1 d . . .
H62 H 0.4671 0.1182 0.7512 0.100 Uiso 1 1 calc R . .
C63 C 0.5643(11) 0.1304(5) 0.8133(7) 0.084(5) Uani 1 1 d . . .
H63 H 0.5718 0.0922 0.8224 0.101 Uiso 1 1 calc R . .
C64 C 0.6170(8) 0.1694(5) 0.8440(6) 0.069(4) Uani 1 1 d . . .
H64 H 0.6591 0.1576 0.8726 0.083 Uiso 1 1 calc R . .
C88 C 0.2496(9) 0.3580(7) 0.7465(7) 0.086(4) Uani 1 1 d . . .
H88 H 0.2253 0.3880 0.7243 0.103 Uiso 1 1 calc R . .
C65 C 0.6049(7) 0.2260(4) 0.8307(5) 0.050(3) Uani 1 1 d . . .
H65 H 0.6377 0.2535 0.8510 0.060 Uiso 1 1 calc R . .
N19 N 0.7767(5) 0.4348(3) 0.7816(3) 0.041(2) Uani 1 1 d D . .
C67 C 0.7168(6) 0.3945(4) 0.7891(4) 0.037(2) Uani 1 1 d D . .
N20 N 0.6471(5) 0.4023(3) 0.8237(3) 0.038(2) Uani 1 1 d D . .
C68 C 0.6343(6) 0.4540(3) 0.8513(4) 0.040(3) Uani 1 1 d D . .
C66 C 0.7607(6) 0.4865(3) 0.8065(4) 0.038(3) Uani 1 1 d D . .
N21 N 0.6901(5) 0.4964(3) 0.8420(3) 0.037(2) Uani 1 1 d D . .
Cl1 Cl 0.3537(3) 0.08477(17) 0.4936(2) 0.0941(12) Uani 1 1 d D . .
O1 O 0.4281(6) 0.0633(5) 0.4676(6) 0.180(6) Uani 1 1 d D . .
O2 O 0.3550(8) 0.1443(4) 0.4938(6) 0.186(6) Uani 1 1 d D . .
O3 O 0.3440(7) 0.0659(5) 0.5564(4) 0.141(4) Uani 1 1 d D . .
O4 O 0.2838(7) 0.0679(5) 0.4553(5) 0.163(5) Uani 1 1 d D . .
Cl2 Cl 0.2354(4) 0.8541(3) 0.9645(2) 0.1349(19) Uani 1 1 d D . .
O5 O 0.2817(9) 0.8451(6) 1.0180(5) 0.222(8) Uani 1 1 d D . .
O6 O 0.1533(8) 0.8647(8) 0.9815(6) 0.264(11) Uani 1 1 d D . .
O7 O 0.2395(11) 0.8112(5) 0.9224(5) 0.235(9) Uani 1 1 d D . .
O8 O 0.2646(13) 0.9024(6) 0.9330(8) 0.311(13) Uani 1 1 d D . .
Cl3 Cl 0.1501(4) 0.12265(18) 0.8719(3) 0.1088(15) Uani 1 1 d D . .
O9 O 0.0971(12) 0.1274(9) 0.8280(8) 0.277(12) Uani 1 1 d D . .
O10 O 0.1367(19) 0.0885(11) 0.9126(8) 0.40(2) Uani 1 1 d D . .
O11 O 0.203(2) 0.1000(14) 0.841(2) 0.68(4) Uani 1 1 d D . .
O12 O 0.1864(16) 0.1661(7) 0.8905(10) 0.329(14) Uani 1 1 d D . .
O13 O 0.1451(13) 0.7045(10) 0.8741(9) 0.141(9) Uani 0.50 1 d P . .
O14 O 0.9965(18) 0.0679(15) 0.9829(11) 0.219(15) Uani 0.50 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 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N4 Ru1 N3 96.8(3) . . ?
N4 Ru1 N1 173.2(3) . . ?
N3 Ru1 N1 76.5(4) . . ?
N4 Ru1 N6 77.0(4) . . ?
N3 Ru1 N6 98.9(3) . . ?
N1 Ru1 N6 104.5(3) . . ?
N4 Ru1 N21 91.5(2) . . ?
N3 Ru1 N21 164.6(2) . . ?
N1 Ru1 N21 94.9(3) . . ?
N6 Ru1 N21 95.60(19) . . ?
N4 Ru1 S1 95.6(3) . . ?
N3 Ru1 S1 98.7(2) . . ?
N1 Ru1 S1 84.8(2) . . ?
N6 Ru1 S1 161.6(2) . . ?
N21 Ru1 S1 67.51(19) . . ?
C66 S1 Ru1 80.1(3) . . ?
C1 N1 C5 114.8(10) . . ?
C1 N1 Ru1 131.8(8) . . ?
C5 N1 Ru1 112.9(8) . . ?
N3 N2 C5 112.7(9) . . ?
N2 N3 C6 115.1(8) . . ?
N2 N3 Ru1 120.4(7) . . ?
C6 N3 Ru1 123.6(7) . . ?
C12 N4 C16 115.0(10) . . ?
C12 N4 Ru1 130.1(8) . . ?
C16 N4 Ru1 114.7(8) . . ?
N6 N5 C16 114.8(9) . . ?
N5 N6 C17 113.8(9) . . ?
N5 N6 Ru1 117.0(7) . . ?
C17 N6 Ru1 128.4(7) . . ?
N1 C1 C2 124.6(12) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C1 C2 C3 117.8(12) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 119.7(12) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.3(12) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 N2 119.2(12) . . ?
C4 C5 N1 123.8(11) . . ?
N2 C5 N1 117.0(10) . . ?
C7 C6 C11 117.6(11) . . ?
C7 C6 N3 120.2(11) . . ?
C11 C6 N3 122.2(10) . . ?
C6 C7 C8 120.3(13) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.9(15) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.7(14) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.2(13) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C6 121.2(12) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
N4 C12 C13 123.7(12) . . ?
N4 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C14 C13 C12 119.3(13) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 118.2(13) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 119.7(12) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N5 C16 C15 119.8(11) . . ?
N5 C16 N4 116.0(10) . . ?
C15 C16 N4 124.0(11) . . ?
C18 C17 N6 120.8(10) . . ?
C18 C17 C22 117.6(11) . . ?
N6 C17 C22 121.7(10) . . ?
C17 C18 C19 121.1(12) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 121.6(13) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 118.9(13) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 121.1(12) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 119.7(12) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
N9 Ru2 N7 75.4(4) . . ?
N9 Ru2 N10 99.0(4) . . ?
N7 Ru2 N10 174.4(3) . . ?
N9 Ru2 N12 88.7(3) . . ?
N7 Ru2 N12 103.5(4) . . ?
N10 Ru2 N12 76.2(4) . . ?
N9 Ru2 N19 168.0(3) . . ?
N7 Ru2 N19 96.9(2) . . ?
N10 Ru2 N19 88.6(2) . . ?
N12 Ru2 N19 102.2(2) . . ?
N9 Ru2 S2 102.4(2) . . ?
N7 Ru2 S2 86.8(2) . . ?
N10 Ru2 S2 94.4(3) . . ?
N12 Ru2 S2 166.6(3) . . ?
N19 Ru2 S2 67.6(2) . . ?
C67 S2 Ru2 79.4(3) . . ?
C23 N7 C27 116.4(10) . . ?
C23 N7 Ru2 130.3(8) . . ?
C27 N7 Ru2 112.6(8) . . ?
N9 N8 C27 108.8(8) . . ?
N8 N9 C28 113.2(8) . . ?
N8 N9 Ru2 124.1(7) . . ?
C28 N9 Ru2 122.3(7) . . ?
C34 N10 C38 114.9(11) . . ?
C34 N10 Ru2 131.2(8) . . ?
C38 N10 Ru2 113.8(8) . . ?
N12 N11 C38 113.0(9) . . ?
N11 N12 C39 113.5(9) . . ?
N11 N12 Ru2 118.6(7) . . ?
C39 N12 Ru2 127.5(7) . . ?
N7 C23 C24 124.7(11) . . ?
N7 C23 H23 117.6 . . ?
C24 C23 H23 117.6 . . ?
C25 C24 C23 117.0(13) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
C24 C25 C26 122.2(13) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 115.9(12) . . ?
C25 C26 H26 122.0 . . ?
C27 C26 H26 122.0 . . ?
N7 C27 C26 123.8(11) . . ?
N7 C27 N8 118.0(10) . . ?
C26 C27 N8 118.1(10) . . ?
C29 C28 C33 119.5(12) . . ?
C29 C28 N9 120.0(11) . . ?
C33 C28 N9 120.4(12) . . ?
C28 C29 C30 121.2(13) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 116.7(15) . . ?
C29 C30 H30 121.7 . . ?
C31 C30 H30 121.7 . . ?
C32 C31 C30 120.0(16) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 122.3(17) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C28 120.2(14) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
N10 C34 C35 126.5(12) . . ?
N10 C34 H34 116.8 . . ?
C35 C34 H34 116.8 . . ?
C34 C35 C36 117.0(13) . . ?
C34 C35 H35 121.5 . . ?
C36 C35 H35 121.5 . . ?
C37 C36 C35 118.4(13) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 120.1(13) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
N10 C38 C37 123.0(12) . . ?
N10 C38 N11 117.9(11) . . ?
C37 C38 N11 119.1(12) . . ?
C44 C39 C40 121.5(13) . . ?
C44 C39 N12 120.8(12) . . ?
C40 C39 N12 117.6(11) . . ?
C39 C40 C41 118.4(14) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C42 C41 C40 119.9(17) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 119.8(19) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 120.6(18) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C39 119.6(15) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
N15 Ru3 N13 77.1(4) . . ?
N15 Ru3 N18 85.5(3) . . ?
N13 Ru3 N18 104.3(3) . . ?
N15 Ru3 N16 100.4(4) . . ?
N13 Ru3 N16 177.5(3) . . ?
N18 Ru3 N16 75.4(4) . . ?
N15 Ru3 N20 171.5(3) . . ?
N13 Ru3 N20 96.0(2) . . ?
N18 Ru3 N20 101.2(2) . . ?
N16 Ru3 N20 86.5(2) . . ?
N15 Ru3 S3 107.2(2) . . ?
N13 Ru3 S3 87.8(2) . . ?
N18 Ru3 S3 164.3(2) . . ?
N16 Ru3 S3 92.9(3) . . ?
N20 Ru3 S3 67.19(19) . . ?
C68 S3 Ru3 79.7(3) . . ?
C45 N13 C49 117.3(9) . . ?
C45 N13 Ru3 130.3(7) . . ?
C49 N13 Ru3 112.4(7) . . ?
N15 N14 C49 112.9(9) . . ?
N14 N15 C50 115.9(9) . . ?
N14 N15 Ru3 118.6(7) . . ?
C50 N15 Ru3 123.9(7) . . ?
C59 N16 C55 115.3(10) . . ?
C59 N16 Ru3 115.3(8) . . ?
C55 N16 Ru3 129.4(8) . . ?
N18 N17 C59 112.2(9) . . ?
N17 N18 C60 112.8(8) . . ?
N17 N18 Ru3 120.5(6) . . ?
C60 N18 Ru3 126.0(7) . . ?
N13 C45 C46 124.4(10) . . ?
N13 C45 H45 117.8 . . ?
C46 C45 H45 117.8 . . ?
C47 C46 C45 118.9(12) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C48 C47 C46 117.6(11) . . ?
C48 C47 H47 121.2 . . ?
C46 C47 H47 121.2 . . ?
C47 C48 C49 121.6(11) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
N14 C49 N13 118.8(10) . . ?
N14 C49 C48 120.8(10) . . ?
N13 C49 C48 120.2(10) . . ?
C54 C50 C51 122.2(13) . . ?
C54 C50 N15 121.1(11) . . ?
C51 C50 N15 116.3(12) . . ?
C50 C51 C52 116.0(13) . . ?
C50 C51 H51 122.0 . . ?
C52 C51 H51 122.0 . . ?
C53 C52 C51 122.6(16) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C88 120.2(17) . . ?
C52 C53 H53 119.9 . . ?
C88 C53 H53 119.9 . . ?
C50 C54 C88 120.5(13) . . ?
C50 C54 H54 119.7 . . ?
C88 C54 H54 119.7 . . ?
N16 C55 C56 121.7(12) . . ?
N16 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C57 C56 C55 122.6(14) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C56 C57 C58 116.7(15) . . ?
C56 C57 H57 121.6 . . ?
C58 C57 H57 121.6 . . ?
C57 C58 C59 119.6(15) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
N16 C59 C58 124.0(13) . . ?
N16 C59 N17 116.6(10) . . ?
C58 C59 N17 119.3(13) . . ?
C61 C60 C65 123.9(11) . . ?
C61 C60 N18 117.9(11) . . ?
C65 C60 N18 118.2(9) . . ?
C60 C61 C62 118.0(13) . . ?
C60 C61 H61 121.0 . . ?
C62 C61 H61 121.0 . . ?
C63 C62 C61 117.9(13) . . ?
C63 C62 H62 121.0 . . ?
C61 C62 H62 121.0 . . ?
C62 C63 C64 123.5(13) . . ?
C62 C63 H63 118.2 . . ?
C64 C63 H63 118.2 . . ?
C65 C64 C63 117.8(13) . . ?
C65 C64 H64 121.1 . . ?
C63 C64 H64 121.1 . . ?
C54 C88 C53 117.9(15) . . ?
C54 C88 H88 121.0 . . ?
C53 C88 H88 121.0 . . ?
C60 C65 C64 118.8(11) . . ?
C60 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
C67 N19 C66 117.3(7) . . ?
C67 N19 Ru2 101.0(5) . . ?
C66 N19 Ru2 140.0(6) . . ?
N20 C67 N19 122.9(8) . . ?
N20 C67 S2 125.5(6) . . ?
N19 C67 S2 111.6(6) . . ?
C67 N20 C68 118.7(7) . . ?
C67 N20 Ru3 139.3(6) . . ?
C68 N20 Ru3 100.7(5) . . ?
N21 C68 N20 120.2(8) . . ?
N21 C68 S3 128.7(6) . . ?
N20 C68 S3 111.1(6) . . ?
N19 C66 N21 121.5(8) . . ?
N19 C66 S1 126.6(6) . . ?
N21 C66 S1 111.9(6) . . ?
C68 N21 C66 119.1(7) . . ?
C68 N21 Ru1 140.0(6) . . ?
C66 N21 Ru1 100.1(5) . . ?
O1 Cl1 O3 110.7(6) . . ?
O1 Cl1 O2 110.7(6) . . ?
O3 Cl1 O2 108.5(6) . . ?
O1 Cl1 O4 109.0(7) . . ?
O3 Cl1 O4 110.8(7) . . ?
O2 Cl1 O4 107.1(7) . . ?
O7 Cl2 O5 113.5(8) . . ?
O7 Cl2 O6 111.1(9) . . ?
O5 Cl2 O6 108.3(8) . . ?
O7 Cl2 O8 106.6(8) . . ?
O5 Cl2 O8 110.3(9) . . ?
O6 Cl2 O8 106.9(9) . . ?
O11 Cl3 O10 102(2) . . ?
O11 Cl3 O12 103(2) . . ?
O10 Cl3 O12 114.7(14) . . ?
O11 Cl3 O9 97(2) . . ?
O10 Cl3 O9 118.1(14) . . ?
O12 Cl3 O9 117.6(14) . . ?
Cl3 O9 O11 40.5(12) . . ?
Cl3 O11 O9 42.9(11) . . ?
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 N4 1.989(9) . ?
Ru1 N3 1.996(8) . ?
Ru1 N1 2.018(9) . ?
Ru1 N6 2.033(8) . ?
Ru1 N21 2.122(7) . ?
Ru1 S1 2.430(3) . ?
S1 C66 1.698(9) . ?
N1 C1 1.360(13) . ?
N1 C5 1.391(13) . ?
N2 N3 1.289(10) . ?
N2 C5 1.355(13) . ?
N3 C6 1.415(12) . ?
N4 C12 1.337(13) . ?
N4 C16 1.376(12) . ?
N5 N6 1.292(10) . ?
N5 C16 1.356(12) . ?
N6 C17 1.418(12) . ?
C1 C2 1.362(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.343(14) . ?
C4 H4 0.9300 . ?
C6 C7 1.370(15) . ?
C6 C11 1.389(13) . ?
C7 C8 1.371(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.347(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.344(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(15) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.397(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(14) . ?
C15 H15 0.9300 . ?
C17 C18 1.366(14) . ?
C17 C22 1.420(14) . ?
C18 C19 1.375(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.344(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
Ru2 N9 1.986(7) . ?
Ru2 N7 2.033(9) . ?
Ru2 N10 2.042(9) . ?
Ru2 N12 2.045(8) . ?
Ru2 N19 2.105(7) . ?
Ru2 S2 2.437(3) . ?
S2 C67 1.714(9) . ?
N7 C23 1.329(12) . ?
N7 C27 1.352(12) . ?
N8 N9 1.256(10) . ?
N8 C27 1.413(12) . ?
N9 C28 1.437(12) . ?
N10 C34 1.316(14) . ?
N10 C38 1.346(13) . ?
N11 N12 1.290(10) . ?
N11 C38 1.387(13) . ?
N12 C39 1.442(13) . ?
C23 C24 1.376(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.400(15) . ?
C26 H26 0.9300 . ?
C28 C29 1.348(15) . ?
C28 C33 1.362(14) . ?
C29 C30 1.394(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.415(19) . ?
C30 H30 0.9300 . ?
C31 C32 1.316(19) . ?
C31 H31 0.9300 . ?
C32 C33 1.341(17) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.346(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.401(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.333(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.370(15) . ?
C37 H37 0.9300 . ?
C39 C44 1.355(15) . ?
C39 C40 1.355(14) . ?
C40 C41 1.400(17) . ?
C40 H40 0.9300 . ?
C41 C42 1.35(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.37(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.350(19) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
Ru3 N15 2.012(8) . ?
Ru3 N13 2.020(8) . ?
Ru3 N18 2.033(8) . ?
Ru3 N16 2.038(9) . ?
Ru3 N20 2.088(7) . ?
Ru3 S3 2.434(3) . ?
S3 C68 1.680(9) . ?
N13 C45 1.313(12) . ?
N13 C49 1.366(12) . ?
N14 N15 1.301(10) . ?
N14 C49 1.348(12) . ?
N15 C50 1.423(13) . ?
N16 C59 1.336(13) . ?
N16 C55 1.358(13) . ?
N17 N18 1.274(9) . ?
N17 C59 1.409(13) . ?
N18 C60 1.453(12) . ?
C45 C46 1.391(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(15) . ?
C46 H46 0.9300 . ?
C47 C48 1.346(14) . ?
C47 H47 0.9300 . ?
C48 C49 1.411(13) . ?
C48 H48 0.9300 . ?
C50 C54 1.373(15) . ?
C50 C51 1.401(15) . ?
C51 C52 1.412(17) . ?
C51 H51 0.9300 . ?
C52 C53 1.35(2) . ?
C52 H52 0.9300 . ?
C53 C88 1.41(2) . ?
C53 H53 0.9300 . ?
C54 C88 1.396(16) . ?
C54 H54 0.9300 . ?
C55 C56 1.373(15) . ?
C55 H55 0.9300 . ?
C56 C57 1.349(18) . ?
C56 H56 0.9300 . ?
C57 C58 1.354(19) . ?
C57 H57 0.9300 . ?
C58 C59 1.397(15) . ?
C58 H58 0.9300 . ?
C60 C61 1.371(14) . ?
C60 C65 1.374(13) . ?
C61 C62 1.401(16) . ?
C61 H61 0.9300 . ?
C62 C63 1.377(17) . ?
C62 H62 0.9300 . ?
C63 C64 1.392(17) . ?
C63 H63 0.9300 . ?
C64 C65 1.379(14) . ?
C64 H64 0.9300 . ?
C88 H88 0.9300 . ?
C65 H65 0.9300 . ?
N19 C67 1.350(9) . ?
N19 C66 1.351(8) . ?
C67 N20 1.334(8) . ?
N20 C68 1.367(9) . ?
C68 N21 1.345(9) . ?
C66 N21 1.362(8) . ?
Cl1 O1 1.391(8) . ?
Cl1 O3 1.401(8) . ?
Cl1 O2 1.406(8) . ?
Cl1 O4 1.413(9) . ?
Cl2 O7 1.346(10) . ?
Cl2 O5 1.349(9) . ?
Cl2 O6 1.366(11) . ?
Cl2 O8 1.398(12) . ?
Cl3 O11 1.186(16) . ?
Cl3 O10 1.196(11) . ?
Cl3 O12 1.236(12) . ?
Cl3 O9 1.241(11) . ?
O9 O11 1.81(3) . ?
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
N4 Ru1 S1 C66 92.8(3) . . . . ?
N3 Ru1 S1 C66 -169.5(3) . . . . ?
N1 Ru1 S1 C66 -94.0(3) . . . . ?
N6 Ru1 S1 C66 27.7(9) . . . . ?
N21 Ru1 S1 C66 3.4(4) . . . . ?
N4 Ru1 N1 C1 171(3) . . . . ?
N3 Ru1 N1 C1 177.6(10) . . . . ?
N6 Ru1 N1 C1 -86.6(9) . . . . ?
N21 Ru1 N1 C1 10.5(9) . . . . ?
S1 Ru1 N1 C1 77.4(9) . . . . ?
N4 Ru1 N1 C5 0(3) . . . . ?
N3 Ru1 N1 C5 6.3(6) . . . . ?
N6 Ru1 N1 C5 102.1(7) . . . . ?
N21 Ru1 N1 C5 -160.8(6) . . . . ?
S1 Ru1 N1 C5 -94.0(6) . . . . ?
C5 N2 N3 C6 173.9(9) . . . . ?
C5 N2 N3 Ru1 4.2(12) . . . . ?
N4 Ru1 N3 N2 173.2(8) . . . . ?
N1 Ru1 N3 N2 -6.0(7) . . . . ?
N6 Ru1 N3 N2 -108.9(8) . . . . ?
N21 Ru1 N3 N2 51.0(15) . . . . ?
S1 Ru1 N3 N2 76.4(8) . . . . ?
N4 Ru1 N3 C6 4.4(8) . . . . ?
N1 Ru1 N3 C6 -174.9(9) . . . . ?
N6 Ru1 N3 C6 82.2(8) . . . . ?
N21 Ru1 N3 C6 -117.9(11) . . . . ?
S1 Ru1 N3 C6 -92.4(8) . . . . ?
N3 Ru1 N4 C12 -74.6(9) . . . . ?
N1 Ru1 N4 C12 -68(3) . . . . ?
N6 Ru1 N4 C12 -172.2(9) . . . . ?
N21 Ru1 N4 C12 92.5(8) . . . . ?
S1 Ru1 N4 C12 24.9(8) . . . . ?
N3 Ru1 N4 C16 100.7(6) . . . . ?
N1 Ru1 N4 C16 107(3) . . . . ?
N6 Ru1 N4 C16 3.1(6) . . . . ?
N21 Ru1 N4 C16 -92.3(6) . . . . ?
S1 Ru1 N4 C16 -159.8(6) . . . . ?
C16 N5 N6 C17 178.7(8) . . . . ?
C16 N5 N6 Ru1 7.7(10) . . . . ?
N4 Ru1 N6 N5 -6.0(6) . . . . ?
N3 Ru1 N6 N5 -101.0(6) . . . . ?
N1 Ru1 N6 N5 -179.2(6) . . . . ?
N21 Ru1 N6 N5 84.3(6) . . . . ?
S1 Ru1 N6 N5 61.9(11) . . . . ?
N4 Ru1 N6 C17 -175.5(8) . . . . ?
N3 Ru1 N6 C17 89.6(8) . . . . ?
N1 Ru1 N6 C17 11.3(8) . . . . ?
N21 Ru1 N6 C17 -85.2(7) . . . . ?
S1 Ru1 N6 C17 -107.6(10) . . . . ?
C5 N1 C1 C2 -0.4(16) . . . . ?
Ru1 N1 C1 C2 -171.6(9) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C2 C3 C4 C5 -2.0(19) . . . . ?
C3 C4 C5 N2 -179.4(11) . . . . ?
C3 C4 C5 N1 0.0(17) . . . . ?
N3 N2 C5 C4 -178.8(9) . . . . ?
N3 N2 C5 N1 1.8(13) . . . . ?
C1 N1 C5 C4 1.2(15) . . . . ?
Ru1 N1 C5 C4 174.1(9) . . . . ?
C1 N1 C5 N2 -179.4(9) . . . . ?
Ru1 N1 C5 N2 -6.5(11) . . . . ?
N2 N3 C6 C7 -51.8(14) . . . . ?
Ru1 N3 C6 C7 117.6(10) . . . . ?
N2 N3 C6 C11 128.9(10) . . . . ?
Ru1 N3 C6 C11 -61.7(13) . . . . ?
C11 C6 C7 C8 2(2) . . . . ?
N3 C6 C7 C8 -177.6(13) . . . . ?
C6 C7 C8 C9 -2(3) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C9 C10 C11 C6 -3.3(19) . . . . ?
C7 C6 C11 C10 0.8(17) . . . . ?
N3 C6 C11 C10 -179.9(10) . . . . ?
C16 N4 C12 C13 -2.6(14) . . . . ?
Ru1 N4 C12 C13 172.7(8) . . . . ?
N4 C12 C13 C14 2.2(17) . . . . ?
C12 C13 C14 C15 0.2(18) . . . . ?
C13 C14 C15 C16 -1.8(18) . . . . ?
N6 N5 C16 C15 170.4(9) . . . . ?
N6 N5 C16 N4 -4.9(12) . . . . ?
C14 C15 C16 N5 -173.4(10) . . . . ?
C14 C15 C16 N4 1.4(17) . . . . ?
C12 N4 C16 N5 175.8(8) . . . . ?
Ru1 N4 C16 N5 -0.2(10) . . . . ?
C12 N4 C16 C15 0.8(14) . . . . ?
Ru1 N4 C16 C15 -175.2(8) . . . . ?
N5 N6 C17 C18 153.4(9) . . . . ?
Ru1 N6 C17 C18 -36.9(13) . . . . ?
N5 N6 C17 C22 -24.5(12) . . . . ?
Ru1 N6 C17 C22 145.2(8) . . . . ?
N6 C17 C18 C19 179.2(10) . . . . ?
C22 C17 C18 C19 -2.8(17) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C17 -2.0(18) . . . . ?
C18 C17 C22 C21 3.2(15) . . . . ?
N6 C17 C22 C21 -178.9(9) . . . . ?
N9 Ru2 S2 C67 176.7(3) . . . . ?
N7 Ru2 S2 C67 102.4(3) . . . . ?
N10 Ru2 S2 C67 -83.0(3) . . . . ?
N12 Ru2 S2 C67 -38.2(11) . . . . ?
N19 Ru2 S2 C67 3.6(4) . . . . ?
N9 Ru2 N7 C23 -178.7(10) . . . . ?
N10 Ru2 N7 C23 -178(48) . . . . ?
N12 Ru2 N7 C23 96.3(10) . . . . ?
N19 Ru2 N7 C23 -8.0(10) . . . . ?
S2 Ru2 N7 C23 -75.0(9) . . . . ?
N9 Ru2 N7 C27 -8.5(7) . . . . ?
N10 Ru2 N7 C27 -8(4) . . . . ?
N12 Ru2 N7 C27 -93.5(7) . . . . ?
N19 Ru2 N7 C27 162.2(7) . . . . ?
S2 Ru2 N7 C27 95.2(7) . . . . ?
C27 N8 N9 C28 173.5(8) . . . . ?
C27 N8 N9 Ru2 0.9(12) . . . . ?
N7 Ru2 N9 N8 4.3(8) . . . . ?
N10 Ru2 N9 N8 -175.6(8) . . . . ?
N12 Ru2 N9 N8 108.6(9) . . . . ?
N19 Ru2 N9 N8 -46.7(19) . . . . ?
S2 Ru2 N9 N8 -79.0(8) . . . . ?
N7 Ru2 N9 C28 -167.7(9) . . . . ?
N10 Ru2 N9 C28 12.3(9) . . . . ?
N12 Ru2 N9 C28 -63.4(8) . . . . ?
N19 Ru2 N9 C28 141.3(12) . . . . ?
S2 Ru2 N9 C28 109.0(8) . . . . ?
N9 Ru2 N10 C34 95.6(10) . . . . ?
N7 Ru2 N10 C34 95(4) . . . . ?
N12 Ru2 N10 C34 -178.0(10) . . . . ?
N19 Ru2 N10 C34 -75.1(9) . . . . ?
S2 Ru2 N10 C34 -7.7(9) . . . . ?
N9 Ru2 N10 C38 -80.7(8) . . . . ?
N7 Ru2 N10 C38 -81(4) . . . . ?
N12 Ru2 N10 C38 5.7(7) . . . . ?
N19 Ru2 N10 C38 108.5(7) . . . . ?
S2 Ru2 N10 C38 176.0(7) . . . . ?
C38 N11 N12 C39 178.9(8) . . . . ?
C38 N11 N12 Ru2 6.4(11) . . . . ?
N9 Ru2 N12 N11 92.8(7) . . . . ?
N7 Ru2 N12 N11 167.5(7) . . . . ?
N10 Ru2 N12 N11 -6.8(7) . . . . ?
N19 Ru2 N12 N11 -92.3(7) . . . . ?
S2 Ru2 N12 N11 -53.2(15) . . . . ?
N9 Ru2 N12 C39 -78.6(8) . . . . ?
N7 Ru2 N12 C39 -3.9(9) . . . . ?
N10 Ru2 N12 C39 -178.2(8) . . . . ?
N19 Ru2 N12 C39 96.3(8) . . . . ?
S2 Ru2 N12 C39 135.4(11) . . . . ?
C27 N7 C23 C24 1.0(18) . . . . ?
Ru2 N7 C23 C24 170.9(10) . . . . ?
N7 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C23 N7 C27 C26 -0.5(17) . . . . ?
Ru2 N7 C27 C26 -172.2(9) . . . . ?
C23 N7 C27 N8 -175.9(9) . . . . ?
Ru2 N7 C27 N8 12.4(12) . . . . ?
C25 C26 C27 N7 -0.4(19) . . . . ?
C25 C26 C27 N8 175.0(11) . . . . ?
N9 N8 C27 N7 -8.8(14) . . . . ?
N9 N8 C27 C26 175.5(10) . . . . ?
N8 N9 C28 C29 126.2(11) . . . . ?
Ru2 N9 C28 C29 -61.0(12) . . . . ?
N8 N9 C28 C33 -57.8(13) . . . . ?
Ru2 N9 C28 C33 115.0(10) . . . . ?
C33 C28 C29 C30 0.5(16) . . . . ?
N9 C28 C29 C30 176.6(9) . . . . ?
C28 C29 C30 C31 -1.9(17) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C28 -2(2) . . . . ?
C29 C28 C33 C32 1.4(17) . . . . ?
N9 C28 C33 C32 -174.6(11) . . . . ?
C38 N10 C34 C35 2.8(18) . . . . ?
Ru2 N10 C34 C35 -173.5(10) . . . . ?
N10 C34 C35 C36 -3(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C34 N10 C38 C37 -0.8(16) . . . . ?
Ru2 N10 C38 C37 176.2(9) . . . . ?
C34 N10 C38 N11 178.6(9) . . . . ?
Ru2 N10 C38 N11 -4.4(12) . . . . ?
C36 C37 C38 N10 -1(2) . . . . ?
C36 C37 C38 N11 179.4(13) . . . . ?
N12 N11 C38 N10 -1.1(14) . . . . ?
N12 N11 C38 C37 178.3(10) . . . . ?
N11 N12 C39 C44 -38.4(13) . . . . ?
Ru2 N12 C39 C44 133.3(9) . . . . ?
N11 N12 C39 C40 138.3(10) . . . . ?
Ru2 N12 C39 C40 -50.0(12) . . . . ?
C44 C39 C40 C41 2.7(17) . . . . ?
N12 C39 C40 C41 -174.0(10) . . . . ?
C39 C40 C41 C42 -2.8(19) . . . . ?
C40 C41 C42 C43 2(2) . . . . ?
C41 C42 C43 C44 -2(3) . . . . ?
C42 C43 C44 C39 2(2) . . . . ?
C40 C39 C44 C43 -2.1(18) . . . . ?
N12 C39 C44 C43 174.5(11) . . . . ?
N15 Ru3 S3 C68 179.7(3) . . . . ?
N13 Ru3 S3 C68 103.8(3) . . . . ?
N18 Ru3 S3 C68 -37.5(9) . . . . ?
N16 Ru3 S3 C68 -78.6(3) . . . . ?
N20 Ru3 S3 C68 6.4(4) . . . . ?
N15 Ru3 N13 C45 -179.3(9) . . . . ?
N18 Ru3 N13 C45 98.9(8) . . . . ?
N16 Ru3 N13 C45 -178(100) . . . . ?
N20 Ru3 N13 C45 -4.3(8) . . . . ?
S3 Ru3 N13 C45 -71.1(8) . . . . ?
N15 Ru3 N13 C49 -3.0(6) . . . . ?
N18 Ru3 N13 C49 -84.8(6) . . . . ?
N16 Ru3 N13 C49 -2(8) . . . . ?
N20 Ru3 N13 C49 172.0(6) . . . . ?
S3 Ru3 N13 C49 105.2(6) . . . . ?
C49 N14 N15 C50 168.4(8) . . . . ?
C49 N14 N15 Ru3 2.2(10) . . . . ?
N13 Ru3 N15 N14 0.5(7) . . . . ?
N18 Ru3 N15 N14 106.3(7) . . . . ?
N16 Ru3 N15 N14 -179.5(7) . . . . ?
N20 Ru3 N15 N14 -36(2) . . . . ?
S3 Ru3 N15 N14 -83.1(7) . . . . ?
N13 Ru3 N15 C50 -164.5(8) . . . . ?
N18 Ru3 N15 C50 -58.7(8) . . . . ?
N16 Ru3 N15 C50 15.5(8) . . . . ?
N20 Ru3 N15 C50 159.2(13) . . . . ?
S3 Ru3 N15 C50 111.8(8) . . . . ?
N15 Ru3 N16 C59 -83.0(8) . . . . ?
N13 Ru3 N16 C59 -84(8) . . . . ?
N18 Ru3 N16 C59 -0.5(7) . . . . ?
N20 Ru3 N16 C59 102.0(8) . . . . ?
S3 Ru3 N16 C59 168.9(7) . . . . ?
N15 Ru3 N16 C55 95.0(9) . . . . ?
N13 Ru3 N16 C55 94(8) . . . . ?
N18 Ru3 N16 C55 177.4(10) . . . . ?
N20 Ru3 N16 C55 -80.0(9) . . . . ?
S3 Ru3 N16 C55 -13.1(9) . . . . ?
C59 N17 N18 C60 173.3(8) . . . . ?
C59 N17 N18 Ru3 2.5(11) . . . . ?
N15 Ru3 N18 N17 100.7(7) . . . . ?
N13 Ru3 N18 N17 176.2(7) . . . . ?
N16 Ru3 N18 N17 -1.2(7) . . . . ?
N20 Ru3 N18 N17 -84.5(7) . . . . ?
S3 Ru3 N18 N17 -43.9(14) . . . . ?
N15 Ru3 N18 C60 -68.8(8) . . . . ?
N13 Ru3 N18 C60 6.7(8) . . . . ?
N16 Ru3 N18 C60 -170.8(8) . . . . ?
N20 Ru3 N18 C60 105.9(7) . . . . ?
S3 Ru3 N18 C60 146.6(8) . . . . ?
C49 N13 C45 C46 1.7(14) . . . . ?
Ru3 N13 C45 C46 177.9(7) . . . . ?
N13 C45 C46 C47 -1.0(16) . . . . ?
C45 C46 C47 C48 -0.1(17) . . . . ?
C46 C47 C48 C49 0.5(17) . . . . ?
N15 N14 C49 N13 -5.0(12) . . . . ?
N15 N14 C49 C48 178.5(9) . . . . ?
C45 N13 C49 N14 -177.8(8) . . . . ?
Ru3 N13 C49 N14 5.4(10) . . . . ?
C45 N13 C49 C48 -1.3(13) . . . . ?
Ru3 N13 C49 C48 -178.1(7) . . . . ?
C47 C48 C49 N14 176.6(10) . . . . ?
C47 C48 C49 N13 0.3(16) . . . . ?
N14 N15 C50 C54 142.0(10) . . . . ?
Ru3 N15 C50 C54 -52.6(12) . . . . ?
N14 N15 C50 C51 -44.1(12) . . . . ?
Ru3 N15 C50 C51 121.3(9) . . . . ?
C54 C50 C51 C52 1.6(16) . . . . ?
N15 C50 C51 C52 -172.3(10) . . . . ?
C50 C51 C52 C53 4(2) . . . . ?
C51 C52 C53 C88 -8(3) . . . . ?
C51 C50 C54 C88 -2.0(17) . . . . ?
N15 C50 C54 C88 171.6(10) . . . . ?
C59 N16 C55 C56 -0.2(16) . . . . ?
Ru3 N16 C55 C56 -178.1(9) . . . . ?
N16 C55 C56 C57 0(2) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C57 C58 C59 -1(2) . . . . ?
C55 N16 C59 C58 -0.6(16) . . . . ?
Ru3 N16 C59 C58 177.6(9) . . . . ?
C55 N16 C59 N17 -176.3(9) . . . . ?
Ru3 N16 C59 N17 1.9(12) . . . . ?
C57 C58 C59 N16 1(2) . . . . ?
C57 C58 C59 N17 176.7(12) . . . . ?
N18 N17 C59 N16 -2.9(13) . . . . ?
N18 N17 C59 C58 -178.7(10) . . . . ?
N17 N18 C60 C61 -34.5(12) . . . . ?
Ru3 N18 C60 C61 135.8(8) . . . . ?
N17 N18 C60 C65 147.1(9) . . . . ?
Ru3 N18 C60 C65 -42.7(11) . . . . ?
C65 C60 C61 C62 0.1(16) . . . . ?
N18 C60 C61 C62 -178.3(9) . . . . ?
C60 C61 C62 C63 -1.3(17) . . . . ?
C61 C62 C63 C64 1.0(19) . . . . ?
C62 C63 C64 C65 0.6(18) . . . . ?
C50 C54 C88 C53 -2.6(18) . . . . ?
C52 C53 C88 C54 8(2) . . . . ?
C61 C60 C65 C64 1.5(15) . . . . ?
N18 C60 C65 C64 179.8(8) . . . . ?
C63 C64 C65 C60 -1.8(15) . . . . ?
N9 Ru2 N19 C67 -39.0(14) . . . . ?
N7 Ru2 N19 C67 -88.3(6) . . . . ?
N10 Ru2 N19 C67 90.8(6) . . . . ?
N12 Ru2 N19 C67 166.3(5) . . . . ?
S2 Ru2 N19 C67 -4.6(5) . . . . ?
N9 Ru2 N19 C66 157.7(13) . . . . ?
N7 Ru2 N19 C66 108.4(10) . . . . ?
N10 Ru2 N19 C66 -72.5(10) . . . . ?
N12 Ru2 N19 C66 3.0(11) . . . . ?
S2 Ru2 N19 C66 -167.9(11) . . . . ?
C66 N19 C67 N20 -5.2(14) . . . . ?
Ru2 N19 C67 N20 -173.2(8) . . . . ?
C66 N19 C67 S2 174.5(7) . . . . ?
Ru2 N19 C67 S2 6.5(7) . . . . ?
Ru2 S2 C67 N20 174.1(9) . . . . ?
Ru2 S2 C67 N19 -5.6(6) . . . . ?
N19 C67 N20 C68 1.9(14) . . . . ?
S2 C67 N20 C68 -177.8(7) . . . . ?
N19 C67 N20 Ru3 166.1(7) . . . . ?
S2 C67 N20 Ru3 -13.6(14) . . . . ?
N15 Ru3 N20 C67 136.5(16) . . . . ?
N13 Ru3 N20 C67 101.1(9) . . . . ?
N18 Ru3 N20 C67 -4.8(10) . . . . ?
N16 Ru3 N20 C67 -79.2(9) . . . . ?
S3 Ru3 N20 C67 -173.8(10) . . . . ?
N15 Ru3 N20 C68 -57.6(16) . . . . ?
N13 Ru3 N20 C68 -93.0(5) . . . . ?
N18 Ru3 N20 C68 161.1(5) . . . . ?
N16 Ru3 N20 C68 86.8(5) . . . . ?
S3 Ru3 N20 C68 -7.9(5) . . . . ?
C67 N20 C68 N21 1.9(13) . . . . ?
Ru3 N20 C68 N21 -167.7(7) . . . . ?
C67 N20 C68 S3 -179.1(7) . . . . ?
Ru3 N20 C68 S3 11.3(7) . . . . ?
Ru3 S3 C68 N21 169.3(9) . . . . ?
Ru3 S3 C68 N20 -9.7(6) . . . . ?
C67 N19 C66 N21 4.9(14) . . . . ?
Ru2 N19 C66 N21 166.3(7) . . . . ?
C67 N19 C66 S1 -174.9(7) . . . . ?
Ru2 N19 C66 S1 -13.4(16) . . . . ?
Ru1 S1 C66 N19 174.4(9) . . . . ?
Ru1 S1 C66 N21 -5.3(6) . . . . ?
N20 C68 N21 C66 -2.1(13) . . . . ?
S3 C68 N21 C66 179.0(7) . . . . ?
N20 C68 N21 Ru1 166.0(7) . . . . ?
S3 C68 N21 Ru1 -12.8(15) . . . . ?
N19 C66 N21 C68 -1.3(14) . . . . ?
S1 C66 N21 C68 178.4(7) . . . . ?
N19 C66 N21 Ru1 -173.6(8) . . . . ?
S1 C66 N21 Ru1 6.1(7) . . . . ?
N4 Ru1 N21 C68 90.7(10) . . . . ?
N3 Ru1 N21 C68 -146.4(10) . . . . ?
N1 Ru1 N21 C68 -91.5(10) . . . . ?
N6 Ru1 N21 C68 13.7(10) . . . . ?
S1 Ru1 N21 C68 -173.8(10) . . . . ?
N4 Ru1 N21 C66 -99.8(5) . . . . ?
N3 Ru1 N21 C66 23.1(12) . . . . ?
N1 Ru1 N21 C66 78.0(6) . . . . ?
N6 Ru1 N21 C66 -176.8(5) . . . . ?
S1 Ru1 N21 C66 -4.3(5) . . . . ?
O10 Cl3 O9 O11 -108(2) . . . . ?
O12 Cl3 O9 O11 108(2) . . . . ?
O10 Cl3 O11 O9 120.6(14) . . . . ?
O12 Cl3 O11 O9 -120.2(15) . . . . ?
