#------------------------------------------------------------------------------
#$Date: 2023-12-12 11:56:26 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/18/4311858.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_4311858
loop_
_publ_author_name
'Xavier Sala'
'Isabel Romero'
'Montserrat Rodríguez'
'Antoni Llobet'
'Gabriel González'
'Manuel Martínez'
'Jordi Benet-Buchholz'
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Bayer Industry Services    
    Analytics X-Ray Laboratory
    Geb. Q18, Raum 490
    BAYER AG
    D-51368 Leverkusen, Germany
;
_publ_contact_author_email       jordi.benet-buchholz.jb@bayerindustry.de
_publ_contact_author_fax         '049 214 30 50677'
_publ_contact_author_phone       '049 214 30 65852'
_publ_section_title
;
 Synthesis, Structure, and Substitution Mechanism of New Ru(II) Complexes
 Containing 1,4,7-Trithiacyclononane and 1,10-Phenanthroline Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5403
_journal_page_last               5409
_journal_paper_doi               10.1021/ic0497533
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C80 H92 Cl8 N12 O32 Ru4 S12'
_chemical_formula_weight         2806.26
_chemical_name_common
;
 [Ru(1,10-phenantroline)(acetonitrile)(1,4,7-trithiacyclononane)](PF6)2
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.880(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3977(10)
_cell_length_b                   33.495(3)
_cell_length_c                   21.2512(16)
_cell_measurement_temperature    153(2)
_cell_volume                     10194.5(14)
_computing_cell_refinement       'Bruker SAINT program Vers. 5.0'
_computing_data_collection       'Bruker SMART CCD area detector system'
_computing_data_reduction        'Bruker SAINT program Vers. 5.0'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            'Smart 1000 CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'four-circle diffractometer Bruker P4'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans,
 in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg
 in phi at 0.3 deg scan width, two runs with 1207 frames, omega=-32 deg
;
_diffrn_measurement_specimen_support
'magnetic support whith 20 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1249
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            148242
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.55
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           240
_diffrn_source_power             48
_diffrn_source_size              '10 mm x 0.5 mm fine focus'
_diffrn_source_type              'MACScience Co. M18X-HF'
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.290966
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5664
_exptl_crystal_preparation
;
 Evaporation of water at room temperature
;
_exptl_crystal_size_max          1.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.431
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1496
_refine_ls_number_reflns         29676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1023P)²+15.2289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2124
_reflns_number_gt                16869
_reflns_number_total             29676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0497533si20040225_023759_2.cif
_cod_data_source_block           xs02gigg
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suppport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        10194.4(13)
_cod_database_code               4311858
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.22404(3) 0.265255(14) 0.36674(2) 0.01820(11) Uani 1 1 d . . .
S1A S 0.26956(12) 0.22172(5) 0.29177(9) 0.0341(4) Uani 1 1 d . . .
N1A N 0.0873(4) 0.24479(16) 0.3721(3) 0.0249(11) Uani 1 1 d . . .
C2A C 0.0442(6) 0.2126(3) 0.3464(4) 0.048(2) Uani 1 1 d . . .
H2A H 0.0786 0.1945 0.3234 0.057 Uiso 1 1 calc R . .
S2A S 0.28224(13) 0.22118(7) 0.44220(10) 0.0407(5) Uani 1 1 d . . .
C3A C -0.0510(6) 0.2046(3) 0.3521(4) 0.057(3) Uani 1 1 d . . .
H3A H -0.0798 0.1817 0.3322 0.069 Uiso 1 1 calc R . .
S3A S 0.36910(11) 0.29390(5) 0.36884(8) 0.0287(4) Uani 1 1 d . . .
C4A C -0.1014(5) 0.2294(3) 0.3857(4) 0.044(2) Uani 1 1 d . . .
H4A H -0.1658 0.2244 0.3886 0.053 Uiso 1 1 calc R . .
C5A C -0.0576(5) 0.2626(2) 0.4163(3) 0.0340(17) Uani 1 1 d . . .
C6A C -0.1038(5) 0.2899(3) 0.4533(4) 0.043(2) Uani 1 1 d . . .
H6A H -0.1690 0.2871 0.4557 0.052 Uiso 1 1 calc R . .
C7A C -0.0575(6) 0.3199(3) 0.4851(4) 0.045(2) Uani 1 1 d . . .
H7A H -0.0898 0.3367 0.5115 0.053 Uiso 1 1 calc R . .
C8A C 0.0388(5) 0.3268(2) 0.4798(3) 0.0341(16) Uani 1 1 d . . .
C9A C 0.0923(6) 0.3575(2) 0.5119(4) 0.046(2) Uani 1 1 d . . .
H9A H 0.0644 0.3756 0.5387 0.056 Uiso 1 1 calc R . .
C10A C 0.1838(7) 0.3605(2) 0.5036(4) 0.052(2) Uani 1 1 d . . .
H10A H 0.2206 0.3808 0.5250 0.062 Uiso 1 1 calc R . .
C11A C 0.2249(6) 0.3339(2) 0.4638(4) 0.0413(19) Uani 1 1 d . . .
H11A H 0.2894 0.3366 0.4590 0.07(3) Uiso 1 1 calc R . .
N12A N 0.1768(4) 0.30536(15) 0.4328(2) 0.0235(11) Uani 1 1 d . . .
C13A C 0.0856(4) 0.30094(18) 0.4411(3) 0.0227(13) Uani 1 1 d . . .
C14A C 0.0371(4) 0.2689(2) 0.4088(3) 0.0230(13) Uani 1 1 d . . .
C15A C 0.3869(5) 0.2361(2) 0.2772(4) 0.0377(17) Uani 1 1 d . . .
H15A H 0.4315 0.2169 0.2990 0.045 Uiso 1 1 calc R . .
H15B H 0.3923 0.2340 0.2313 0.045 Uiso 1 1 calc R . .
C16A C 0.4148(5) 0.2767(3) 0.2980(4) 0.049(2) Uani 1 1 d . . .
H16B H 0.3946 0.2956 0.2634 0.059 Uiso 1 1 calc R . .
H16A H 0.4838 0.2778 0.3048 0.059 Uiso 1 1 calc R . .
C17A C 0.3913(6) 0.2445(3) 0.4734(4) 0.051(2) Uani 1 1 d . . .
H17A H 0.3775 0.2636 0.5067 0.076 Uiso 1 1 calc R . .
H17B H 0.4322 0.2235 0.4940 0.076 Uiso 1 1 calc R . .
C18A C 0.4429(7) 0.2652(4) 0.4295(5) 0.087(4) Uani 1 1 d . . .
H18A H 0.4800 0.2455 0.4079 0.130 Uiso 1 1 calc R . .
H18B H 0.4871 0.2837 0.4532 0.130 Uiso 1 1 calc R . .
C19A C 0.3294(7) 0.1787(3) 0.3975(6) 0.068(3) Uani 1 1 d . . .
H19A H 0.3974 0.1825 0.3964 0.103 Uiso 1 1 calc R . .
H19B H 0.3201 0.1535 0.4204 0.103 Uiso 1 1 calc R . .
C20A C 0.2834(7) 0.1750(3) 0.3304(5) 0.061(3) Uani 1 1 d . . .
H20A H 0.2214 0.1623 0.3311 0.091 Uiso 1 1 calc R . .
H20B H 0.3219 0.1574 0.3060 0.091 Uiso 1 1 calc R . .
N21A N 0.1745(4) 0.30326(17) 0.2954(3) 0.0271(12) Uani 1 1 d . . .
C22A C 0.1548(5) 0.3244(2) 0.2542(3) 0.0369(17) Uani 1 1 d . . .
C23A C 0.1311(8) 0.3526(3) 0.2019(4) 0.063(3) Uani 1 1 d . . .
H23A H 0.1255 0.3795 0.2190 0.075 Uiso 1 1 calc R . .
H23B H 0.0717 0.3448 0.1785 0.075 Uiso 1 1 calc R . .
H23C H 0.1804 0.3522 0.1734 0.075 Uiso 1 1 calc R . .
Ru1B Ru 0.29456(3) 0.986154(16) 0.15122(2) 0.02240(12) Uani 1 1 d . . .
S1B S 0.14894(12) 0.95741(5) 0.14501(8) 0.0271(3) Uani 1 1 d . . .
N1B N 0.3390(4) 0.95284(17) 0.0768(2) 0.0269(12) Uani 1 1 d . . .
S2B S 0.23277(11) 1.03563(5) 0.08457(8) 0.0254(3) Uani 1 1 d . . .
C2B C 0.2901(5) 0.9264(2) 0.0400(3) 0.0334(16) Uani 1 1 d . . .
H2B H 0.2260 0.9223 0.0453 0.040 Uiso 1 1 calc R . .
S3B S 0.25275(11) 1.02308(5) 0.23523(7) 0.0233(3) Uani 1 1 d . . .
C3B C 0.3304(6) 0.9047(3) -0.0058(4) 0.044(2) Uani 1 1 d . . .
H3B H 0.2930 0.8865 -0.0317 0.067 Uiso 1 1 calc R . .
C4B C 0.4210(6) 0.9088(2) -0.0143(4) 0.0418(19) Uani 1 1 d . . .
H4B H 0.4478 0.8933 -0.0452 0.050 Uiso 1 1 calc R . .
C5B C 0.4751(5) 0.9361(2) 0.0228(3) 0.0357(17) Uani 1 1 d . . .
C6B C 0.5708(6) 0.9438(3) 0.0179(4) 0.043(2) Uani 1 1 d . . .
H6B H 0.6019 0.9291 -0.0119 0.051 Uiso 1 1 calc R . .
C7B C 0.6198(5) 0.9716(3) 0.0543(4) 0.0404(19) Uani 1 1 d . . .
H7B H 0.6841 0.9757 0.0499 0.048 Uiso 1 1 calc R . .
C8B C 0.5751(5) 0.9946(2) 0.0989(3) 0.0343(17) Uani 1 1 d . . .
C9B C 0.6202(5) 1.0251(2) 0.1369(3) 0.0372(18) Uani 1 1 d . . .
H9B H 0.6840 1.0311 0.1341 0.045 Uiso 1 1 calc R . .
C10B C 0.5711(5) 1.0453(2) 0.1771(4) 0.0393(18) Uani 1 1 d . . .
H10B H 0.6001 1.0664 0.2017 0.047 Uiso 1 1 calc R . .
C11B C 0.4769(5) 1.0355(2) 0.1831(4) 0.0356(17) Uani 1 1 d . . .
H11B H 0.4443 1.0499 0.2125 0.043 Uiso 1 1 calc R . .
N12B N 0.4327(4) 1.00693(17) 0.1490(3) 0.0277(12) Uani 1 1 d . . .
C13B C 0.4804(4) 0.9866(2) 0.1061(3) 0.0265(14) Uani 1 1 d . . .
C14B C 0.4303(5) 0.9576(2) 0.0683(3) 0.0306(16) Uani 1 1 d . . .
C15B C 0.1105(5) 0.9669(2) 0.2218(3) 0.0293(15) Uani 1 1 d . . .
H15C H 0.0424 0.9621 0.2196 0.035 Uiso 1 1 calc R . .
H15D H 0.1417 0.9478 0.2526 0.035 Uiso 1 1 calc R . .
C16B C 0.1309(5) 1.00914(19) 0.2455(3) 0.0273(14) Uani 1 1 d . . .
H16C H 0.1208 1.0109 0.2908 0.033 Uiso 1 1 calc R . .
H16D H 0.0875 1.0280 0.2217 0.033 Uiso 1 1 calc R . .
C17B C 0.1847(5) 1.0724(2) 0.1364(3) 0.0306(15) Uani 1 1 d . . .
H17C H 0.1895 1.0993 0.1179 0.037 Uiso 1 1 calc R . .
H17D H 0.1178 1.0665 0.1388 0.037 Uiso 1 1 calc R . .
C18B C 0.2341(5) 1.07216(19) 0.2015(3) 0.0273(14) Uani 1 1 d . . .
H18C H 0.1974 1.0881 0.2294 0.033 Uiso 1 1 calc R . .
H18D H 0.2954 1.0854 0.2006 0.033 Uiso 1 1 calc R . .
C19B C 0.1255(5) 1.0133(2) 0.0473(3) 0.0337(16) Uani 1 1 d . . .
H19C H 0.0847 1.0346 0.0275 0.040 Uiso 1 1 calc R . .
H19D H 0.1409 0.9949 0.0134 0.040 Uiso 1 1 calc R . .
C20B C 0.0730(5) 0.9905(2) 0.0938(3) 0.0324(15) Uani 1 1 d . . .
H20C H 0.0234 0.9744 0.0702 0.039 Uiso 1 1 calc R . .
H20D H 0.0425 1.0097 0.1205 0.039 Uiso 1 1 calc R . .
N21B N 0.3451(4) 0.94287(17) 0.2149(2) 0.0287(12) Uani 1 1 d . . .
C22B C 0.3669(6) 0.9196(2) 0.2533(3) 0.0365(17) Uani 1 1 d . . .
C23B C 0.3928(9) 0.8904(3) 0.3017(4) 0.070(3) Uani 1 1 d . . .
H23D H 0.4389 0.9020 0.3336 0.105 Uiso 1 1 calc R . .
H23E H 0.4198 0.8670 0.2827 0.105 Uiso 1 1 calc R . .
H23F H 0.3373 0.8824 0.3217 0.105 Uiso 1 1 calc R . .
Ru1C Ru 0.18246(3) 0.746056(16) 0.34197(2) 0.02237(12) Uani 1 1 d . . .
S1C S 0.25784(12) 0.71398(6) 0.26590(9) 0.0323(4) Uani 1 1 d . . .
N1C N 0.0595(3) 0.71104(16) 0.3316(2) 0.0232(11) Uani 1 1 d . . .
C2C C 0.0423(5) 0.6774(2) 0.2993(3) 0.0338(16) Uani 1 1 d . . .
H2C H 0.0911 0.6661 0.2782 0.041 Uiso 1 1 calc R . .
S2C S 0.25044(12) 0.70179(6) 0.41421(9) 0.0351(4) Uani 1 1 d . . .
C3C C -0.0435(5) 0.6576(2) 0.2946(4) 0.0381(17) Uani 1 1 d . . .
H3C H -0.0518 0.6330 0.2726 0.046 Uiso 1 1 calc R . .
S3C S 0.31135(13) 0.78619(6) 0.36094(9) 0.0387(4) Uani 1 1 d . . .
C4C C -0.1151(5) 0.6747(2) 0.3225(3) 0.0333(16) Uani 1 1 d . . .
H4C H -0.1749 0.6624 0.3183 0.040 Uiso 1 1 calc R . .
C5C C -0.1018(4) 0.7099(2) 0.3572(3) 0.0263(14) Uani 1 1 d . . .
C6C C -0.1724(5) 0.7296(2) 0.3868(4) 0.0363(17) Uani 1 1 d . . .
H6C H -0.2344 0.7196 0.3816 0.055 Uiso 1 1 calc R . .
C7C C -0.1526(5) 0.7633(2) 0.4230(4) 0.0368(17) Uani 1 1 d . . .
H7C H -0.2010 0.7761 0.4425 0.028(18) Uiso 1 1 calc R . .
C8C C -0.0600(5) 0.7790(2) 0.4314(3) 0.0320(15) Uani 1 1 d . . .
C9C C -0.0369(7) 0.8117(2) 0.4690(4) 0.049(2) Uani 1 1 d . . .
H9C H -0.0831 0.8248 0.4903 0.059 Uiso 1 1 calc R . .
C10C C 0.0534(7) 0.8251(2) 0.4754(4) 0.048(2) Uani 1 1 d . . .
H10C H 0.0709 0.8469 0.5028 0.058 Uiso 1 1 calc R . .
C11C C 0.1209(6) 0.8064(2) 0.4410(4) 0.0400(18) Uani 1 1 d . . .
H11C H 0.1828 0.8166 0.4445 0.048 Uiso 1 1 calc R . .
N12C N 0.0998(4) 0.77510(16) 0.4041(3) 0.0292(12) Uani 1 1 d . . .
C13C C 0.0093(4) 0.76097(19) 0.3994(3) 0.0244(13) Uani 1 1 d . . .
C14C C -0.0112(4) 0.7267(2) 0.3616(3) 0.0250(13) Uani 1 1 d . . .
C15C C 0.3730(6) 0.7384(3) 0.2669(5) 0.054(2) Uani 1 1 d . . .
H15E H 0.4202 0.7223 0.2928 0.082 Uiso 1 1 calc R . .
H15F H 0.3912 0.7394 0.2232 0.082 Uiso 1 1 calc R . .
C16C C 0.3729(6) 0.7791(3) 0.2925(4) 0.050(2) Uani 1 1 d . . .
H16E H 0.3452 0.7972 0.2587 0.075 Uiso 1 1 calc R . .
H16F H 0.4385 0.7876 0.3033 0.075 Uiso 1 1 calc R . .
C17C C 0.3385(6) 0.7316(3) 0.4592(4) 0.062(3) Uani 1 1 d . . .
H17E H 0.3089 0.7460 0.4926 0.074 Uiso 1 1 calc R . .
H17F H 0.3861 0.7135 0.4804 0.074 Uiso 1 1 calc R . .
C18C C 0.3857(6) 0.7609(3) 0.4220(5) 0.066(3) Uani 1 1 d . . .
H18E H 0.4359 0.7470 0.4020 0.079 Uiso 1 1 calc R . .
H18F H 0.4156 0.7812 0.4512 0.079 Uiso 1 1 calc R . .
C19C C 0.3237(6) 0.6696(3) 0.3686(5) 0.053(3) Uani 1 1 d . . .
H19E H 0.3886 0.6798 0.3745 0.064 Uiso 1 1 calc R . .
H19F H 0.3243 0.6424 0.3868 0.064 Uiso 1 1 calc R . .
C20C C 0.2953(7) 0.6668(3) 0.3015(5) 0.058(3) Uani 1 1 d . . .
H20E H 0.2434 0.6474 0.2946 0.069 Uiso 1 1 calc R . .
H20F H 0.3482 0.6564 0.2801 0.069 Uiso 1 1 calc R . .
N21C N 0.1263(4) 0.78714(18) 0.2748(3) 0.0286(12) Uani 1 1 d . . .
C22C C 0.1054(5) 0.8129(2) 0.2421(3) 0.0303(15) Uani 1 1 d . . .
C23C C 0.0767(6) 0.8464(2) 0.2012(4) 0.0382(17) Uani 1 1 d . . .
H23G H 0.0155 0.8408 0.1784 0.046 Uiso 1 1 calc R . .
H23H H 0.1226 0.8505 0.1708 0.046 Uiso 1 1 calc R . .
H23I H 0.0727 0.8705 0.2268 0.046 Uiso 1 1 calc R . .
Ru1D Ru 0.29871(3) 0.499488(16) 0.13962(2) 0.02290(12) Uani 1 1 d . . .
N1D N 0.3843(4) 0.46514(17) 0.0855(3) 0.0315(13) Uani 1 1 d . . .
S1D S 0.17147(13) 0.45788(6) 0.12714(9) 0.0342(4) Uani 1 1 d . . .
S2D S 0.23399(13) 0.53594(6) 0.05585(8) 0.0366(4) Uani 1 1 d . . .
C2D C 0.3658(6) 0.4309(2) 0.0550(4) 0.0403(18) Uani 1 1 d . . .
H2D H 0.3040 0.4206 0.0526 0.048 Uiso 1 1 calc R . .
C3D C 0.4332(6) 0.4094(3) 0.0266(4) 0.045(2) Uani 1 1 d . . .
H3D H 0.4166 0.3855 0.0041 0.054 Uiso 1 1 calc R . .
S3D S 0.21781(11) 0.53897(5) 0.20389(8) 0.0276(4) Uani 1 1 d . . .
C4D C 0.5234(7) 0.4229(3) 0.0313(3) 0.046(2) Uani 1 1 d . . .
H4D H 0.5702 0.4082 0.0129 0.055 Uiso 1 1 calc R . .
C5D C 0.5459(5) 0.4584(2) 0.0630(3) 0.0358(17) Uani 1 1 d . . .
C6D C 0.6377(6) 0.4743(3) 0.0715(4) 0.044(2) Uani 1 1 d . . .
H6D H 0.6875 0.4592 0.0574 0.053 Uiso 1 1 calc R . .
C7D C 0.6563(5) 0.5100(3) 0.0988(4) 0.045(2) Uani 1 1 d . . .
H7D H 0.7182 0.5201 0.1021 0.053 Uiso 1 1 calc R . .
C8D C 0.5835(5) 0.5332(2) 0.1232(3) 0.0308(15) Uani 1 1 d . . .
C9D C 0.5960(5) 0.5713(2) 0.1500(4) 0.0403(18) Uani 1 1 d . . .
H9D H 0.6555 0.5838 0.1523 0.048 Uiso 1 1 calc R . .
C10D C 0.5233(5) 0.5905(2) 0.1726(4) 0.044(2) Uani 1 1 d . . .
H10D H 0.5310 0.6166 0.1899 0.052 Uiso 1 1 calc R . .
C11D C 0.4359(5) 0.5710(2) 0.1702(4) 0.0350(17) Uani 1 1 d . . .
H11D H 0.3857 0.5843 0.1869 0.042 Uiso 1 1 calc R . .
N12D N 0.4212(4) 0.53488(16) 0.1454(3) 0.0267(12) Uani 1 1 d . . .
C13D C 0.4934(5) 0.5164(2) 0.1199(3) 0.0286(14) Uani 1 1 d . . .
C14D C 0.4733(5) 0.4794(2) 0.0898(3) 0.0288(15) Uani 1 1 d . . .
C15D C 0.1013(7) 0.4733(3) 0.1883(4) 0.059(3) Uani 1 1 d . . .
H15G H 0.0352 0.4685 0.1724 0.088 Uiso 1 1 calc R . .
H15H H 0.1161 0.4552 0.2248 0.088 Uiso 1 1 calc R . .
C16D C 0.1076(7) 0.5128(3) 0.2115(6) 0.070(3) Uani 1 1 d . . .
H16G H 0.0973 0.5123 0.2569 0.105 Uiso 1 1 calc R . .
H16H H 0.0563 0.5286 0.1891 0.105 Uiso 1 1 calc R . .
C17D C 0.1649(7) 0.5738(3) 0.0879(4) 0.054(2) Uani 1 1 d . . .
H17G H 0.1783 0.5994 0.0673 0.082 Uiso 1 1 calc R . .
H17H H 0.0985 0.5674 0.0754 0.082 Uiso 1 1 calc R . .
C18D C 0.1760(8) 0.5802(3) 0.1548(4) 0.072(3) Uani 1 1 d . . .
H18G H 0.1148 0.5885 0.1679 0.109 Uiso 1 1 calc R . .
H18H H 0.2196 0.6028 0.1638 0.109 Uiso 1 1 calc R . .
C19D C 0.1475(9) 0.5041(3) 0.0187(5) 0.079(4) Uani 1 1 d . . .
H19G H 0.0992 0.5211 -0.0044 0.118 Uiso 1 1 calc R . .
H19H H 0.1767 0.4883 -0.0133 0.118 Uiso 1 1 calc R . .
C20D C 0.1004(7) 0.4766(4) 0.0568(4) 0.076(4) Uani 1 1 d . . .
H20G H 0.0790 0.4536 0.0300 0.114 Uiso 1 1 d R . .
H20H H 0.0443 0.4898 0.0705 0.114 Uiso 1 1 d R . .
N21D N 0.3536(4) 0.46407(16) 0.2145(3) 0.0257(12) Uani 1 1 d . . .
C22D C 0.3766(5) 0.4402(2) 0.2510(3) 0.0286(14) Uani 1 1 d . . .
C23D C 0.4040(5) 0.4089(2) 0.2975(3) 0.0348(16) Uani 1 1 d . . .
H23J H 0.3590 0.4080 0.3291 0.052 Uiso 1 1 calc R . .
H23K H 0.4663 0.4148 0.3184 0.052 Uiso 1 1 calc R . .
H23L H 0.4049 0.3831 0.2760 0.052 Uiso 1 1 calc R . .
Cl1L Cl 0.37797(14) 0.32463(6) 0.12680(9) 0.0389(4) Uani 1 1 d . . .
O1L O 0.4686(5) 0.3304(3) 0.1066(5) 0.067(3) Uani 0.809(14) 1 d P A 1
O2L O 0.3732(8) 0.2826(2) 0.1385(4) 0.068(3) Uani 0.809(14) 1 d P A 1
O3L O 0.3120(7) 0.3355(3) 0.0742(5) 0.054(3) Uani 0.809(14) 1 d P A 1
O4L O 0.3645(18) 0.3493(7) 0.1754(10) 0.196(14) Uani 0.809(14) 1 d P A 1
O1LB O 0.410(6) 0.333(3) 0.197(4) 0.17(4) Uiso 0.191(14) 1 d P A 2
O2LB O 0.317(4) 0.2969(19) 0.157(3) 0.11(2) Uiso 0.191(14) 1 d P A 2
O3LB O 0.307(4) 0.3397(17) 0.100(2) 0.068(16) Uiso 0.191(14) 1 d P A 2
O4LB O 0.3760(19) 0.3498(8) 0.1819(15) 0.014(6) Uiso 0.191(14) 1 d P A 2
Cl2L Cl 0.34046(16) 0.83048(6) 0.12944(10) 0.0469(5) Uani 1 1 d . . .
O5LA O 0.3569(15) 0.7888(4) 0.1346(7) 0.088(6) Uani 0.60(2) 1 d P B 1
O6LA O 0.2844(16) 0.8471(8) 0.1669(15) 0.160(13) Uani 0.60(2) 1 d P B 1
O7LA O 0.3186(18) 0.8301(8) 0.0666(8) 0.124(11) Uani 0.60(2) 1 d P B 1
O8LA O 0.4282(10) 0.8549(8) 0.1377(12) 0.114(8) Uani 0.60(2) 1 d P B 1
O5LB O 0.2818(18) 0.7960(6) 0.1574(11) 0.078(9) Uani 0.40(2) 1 d P B 2
O6LB O 0.2702(13) 0.8602(7) 0.1265(14) 0.091(11) Uani 0.40(2) 1 d P B 2
O7LB O 0.376(4) 0.8302(9) 0.070(2) 0.151(19) Uani 0.40(2) 1 d P B 2
O8LB O 0.4125(13) 0.8367(6) 0.1738(10) 0.052(5) Uani 0.40(2) 1 d P B 2
Cl3L Cl 0.10908(13) 0.57741(6) 0.38335(11) 0.0447(5) Uani 1 1 d . . .
O9L O 0.1642(7) 0.5426(3) 0.4014(6) 0.078(4) Uani 0.663(15) 1 d P C 1
O10L O 0.0416(8) 0.5680(4) 0.3318(6) 0.038(3) Uani 0.663(15) 1 d P C 1
O11L O 0.0567(10) 0.5804(6) 0.4381(7) 0.117(7) Uani 0.663(15) 1 d P C 1
O12L O 0.1569(13) 0.6112(5) 0.3783(12) 0.202(14) Uani 0.663(15) 1 d P C 1
O9M O 0.096(3) 0.5619(11) 0.4449(18) 0.118(13) Uiso 0.337(15) 1 d P C 2
O10M O 0.050(4) 0.5773(15) 0.324(3) 0.13(2) Uiso 0.337(15) 1 d P C 2
O11M O 0.1067(18) 0.6235(8) 0.3907(12) 0.066(8) Uiso 0.337(15) 1 d P C 2
O12M O 0.1932(16) 0.5802(8) 0.3511(11) 0.073(8) Uiso 0.337(15) 1 d P C 2
Cl4L Cl 0.15480(15) 0.42708(6) 0.36134(9) 0.0433(5) Uani 1 1 d . . .
O13L O 0.1511(8) 0.4398(3) 0.4254(4) 0.050(2) Uani 0.725(12) 1 d P D 1
O14L O 0.2124(7) 0.3922(3) 0.3641(4) 0.071(4) Uani 0.725(12) 1 d P D 1
O15L O 0.2103(6) 0.4577(3) 0.3319(4) 0.054(3) Uani 0.725(12) 1 d P D 1
O16L O 0.0721(7) 0.4211(4) 0.3259(6) 0.091(4) Uani 0.725(12) 1 d P D 1
O13M O 0.107(6) 0.441(3) 0.410(4) 0.25(4) Uiso 0.275(12) 1 d P D 2
O14M O 0.142(5) 0.413(2) 0.291(3) 0.22(3) Uiso 0.275(12) 1 d P D 2
O15M O 0.122(3) 0.4670(14) 0.356(2) 0.137(16) Uiso 0.275(12) 1 d P D 2
O16M O 0.069(3) 0.4053(12) 0.378(2) 0.108(13) Uiso 0.275(12) 1 d P D 2
Cl5L Cl 0.36535(14) 0.67002(6) 0.09193(11) 0.0456(5) Uani 1 1 d . . .
O17L O 0.3125(14) 0.7029(6) 0.0665(9) 0.112(9) Uani 0.528(15) 1 d P E 1
O18L O 0.4439(9) 0.6721(6) 0.0501(8) 0.091(6) Uani 0.528(15) 1 d P E 1
O19L O 0.4163(13) 0.6778(5) 0.1491(7) 0.082(6) Uani 0.528(15) 1 d P E 1
O20L O 0.3444(13) 0.6284(4) 0.0764(8) 0.088(6) Uani 0.528(15) 1 d P E 1
O17M O 0.279(2) 0.6809(10) 0.0712(15) 0.143(12) Uiso 0.472(15) 1 d P E 2
O18M O 0.414(2) 0.6470(9) 0.0688(14) 0.137(10) Uiso 0.472(15) 1 d P E 2
O19M O 0.408(3) 0.6997(12) 0.1169(19) 0.202(17) Uiso 0.472(15) 1 d P E 2
O20M O 0.3357(15) 0.6572(6) 0.1496(9) 0.090(7) Uiso 0.472(15) 1 d P E 2
Cl6L Cl 0.11552(13) 0.09260(5) 0.39154(9) 0.0378(4) Uani 1 1 d . . .
O21L O 0.1582(10) 0.0942(3) 0.3358(5) 0.072(4) Uani 0.77(2) 1 d P F 1
O23L O 0.0833(9) 0.0511(3) 0.3959(6) 0.055(3) Uani 0.77(2) 1 d P F 1
O22L O 0.1804(16) 0.1028(7) 0.4431(7) 0.167(10) Uani 0.77(2) 1 d P F 1
O24L O 0.0414(11) 0.1217(3) 0.3778(16) 0.200(15) Uani 0.77(2) 1 d P F 1
O21M O 0.100(4) 0.1049(13) 0.334(2) 0.083(13) Uiso 0.23(2) 1 d P F 2
O22M O 0.203(3) 0.0928(11) 0.4256(18) 0.051(10) Uiso 0.23(2) 1 d P F 2
O23M O 0.069(2) 0.0604(10) 0.4113(14) 0.028(7) Uiso 0.23(2) 1 d P F 2
O24M O 0.0592(16) 0.1119(8) 0.4316(11) 0.033(7) Uiso 0.23(2) 1 d P F 2
Cl7L Cl -0.41060(11) 0.65007(5) 0.35917(10) 0.0363(4) Uani 1 1 d . . .
O25L O -0.3890(7) 0.6122(3) 0.3896(5) 0.031(3) Uiso 0.50(2) 1 d P G 1
O26L O -0.3463(8) 0.6564(3) 0.3115(6) 0.033(3) Uiso 0.50(2) 1 d P G 1
O27L O -0.4362(9) 0.6771(5) 0.4051(8) 0.053(4) Uiso 0.50(2) 1 d P G 1
O28L O -0.4960(12) 0.6323(6) 0.3342(10) 0.080(5) Uiso 0.50(2) 1 d P G 1
O25M O -0.3665(16) 0.6270(7) 0.4090(11) 0.104(7) Uiso 0.50(2) 1 d P G 2
O26M O -0.3297(10) 0.6624(4) 0.3362(8) 0.051(4) Uiso 0.50(2) 1 d P G 2
O27M O -0.4320(9) 0.6880(4) 0.3828(7) 0.042(3) Uiso 0.50(2) 1 d P G 2
O28M O -0.4886(8) 0.6423(4) 0.3063(7) 0.039(3) Uiso 0.50(2) 1 d P G 2
Cl8L Cl 0.13214(13) 0.91244(5) 0.38195(8) 0.0344(4) Uani 1 1 d . . .
O29L O 0.159(4) 0.9512(13) 0.370(2) 0.078(15) Uani 0.38(3) 1 d P H 1
O30L O 0.202(4) 0.8960(16) 0.425(2) 0.095(17) Uani 0.38(3) 1 d P H 1
O31L O 0.114(2) 0.8905(6) 0.3311(8) 0.053(7) Uani 0.38(3) 1 d P H 1
O32L O 0.0482(17) 0.9142(8) 0.4190(15) 0.090(13) Uani 0.38(3) 1 d P H 1
O29M O 0.1279(17) 0.9548(8) 0.3718(13) 0.040(5) Uani 0.62(3) 1 d P H 2
O30M O 0.179(2) 0.9006(8) 0.4382(9) 0.059(7) Uani 0.62(3) 1 d P H 2
O31M O 0.1903(19) 0.8972(5) 0.3329(7) 0.103(8) Uani 0.62(3) 1 d P H 2
O32M O 0.0466(12) 0.8954(4) 0.3629(11) 0.109(11) Uani 0.62(3) 1 d P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N21A Ru1A N1A 89.2(2) . . ?
N21A Ru1A N12A 89.2(2) . . ?
N1A Ru1A N12A 78.7(2) . . ?
N21A Ru1A S2A 177.10(16) . . ?
N1A Ru1A S2A 91.69(16) . . ?
N12A Ru1A S2A 93.70(16) . . ?
N21A Ru1A S3A 90.09(16) . . ?
N1A Ru1A S3A 172.98(15) . . ?
N12A Ru1A S3A 94.35(15) . . ?
S2A Ru1A S3A 89.36(7) . . ?
N21A Ru1A S1A 89.05(16) . . ?
N1A Ru1A S1A 99.53(15) . . ?
N12A Ru1A S1A 177.48(16) . . ?
S2A Ru1A S1A 88.08(8) . . ?
S3A Ru1A S1A 87.44(6) . . ?
C20A S1A C15A 104.6(4) . . ?
C20A S1A Ru1A 105.4(3) . . ?
C15A S1A Ru1A 106.6(2) . . ?
C2A N1A C14A 117.2(6) . . ?
C2A N1A Ru1A 130.0(5) . . ?
C14A N1A Ru1A 112.9(4) . . ?
N1A C2A C3A 122.3(8) . . ?
C17A S2A C19A 99.6(4) . . ?
C17A S2A Ru1A 102.8(3) . . ?
C19A S2A Ru1A 105.2(3) . . ?
C4A C3A C2A 120.3(8) . . ?
C16A S3A C18A 100.6(5) . . ?
C16A S3A Ru1A 105.1(2) . . ?
C18A S3A Ru1A 104.6(3) . . ?
C3A C4A C5A 119.4(7) . . ?
C4A C5A C14A 117.6(7) . . ?
C4A C5A C6A 123.6(7) . . ?
C14A C5A C6A 118.8(7) . . ?
C7A C6A C5A 121.5(7) . . ?
C6A C7A C8A 121.2(7) . . ?
C13A C8A C9A 117.2(7) . . ?
C13A C8A C7A 118.2(7) . . ?
C9A C8A C7A 124.6(7) . . ?
C10A C9A C8A 118.7(7) . . ?
C9A C10A C11A 120.7(8) . . ?
N12A C11A C10A 122.0(8) . . ?
C11A N12A C13A 118.9(6) . . ?
C11A N12A Ru1A 127.4(5) . . ?
C13A N12A Ru1A 113.7(4) . . ?
N12A C13A C8A 122.4(6) . . ?
N12A C13A C14A 117.2(5) . . ?
C8A C13A C14A 120.3(6) . . ?
N1A C14A C5A 123.2(6) . . ?
N1A C14A C13A 117.1(5) . . ?
C5A C14A C13A 119.7(6) . . ?
C16A C15A S1A 115.1(5) . . ?
C15A C16A S3A 115.8(5) . . ?
C18A C17A S2A 117.2(6) . . ?
C17A C18A S3A 114.0(7) . . ?
C20A C19A S2A 113.1(6) . . ?
C19A C20A S1A 112.5(7) . . ?
C22A N21A Ru1A 174.0(6) . . ?
N21A C22A C23A 178.2(10) . . ?
N21B Ru1B N1B 90.4(2) . . ?
N21B Ru1B N12B 88.7(2) . . ?
N1B Ru1B N12B 78.3(2) . . ?
N21B Ru1B S1B 90.10(18) . . ?
N1B Ru1B S1B 94.65(17) . . ?
N12B Ru1B S1B 172.80(17) . . ?
N21B Ru1B S2B 176.66(15) . . ?
N1B Ru1B S2B 92.73(15) . . ?
N12B Ru1B S2B 93.11(15) . . ?
S1B Ru1B S2B 88.48(6) . . ?
N21B Ru1B S3B 88.36(15) . . ?
N1B Ru1B S3B 177.32(17) . . ?
N12B Ru1B S3B 99.34(17) . . ?
S1B Ru1B S3B 87.72(6) . . ?
S2B Ru1B S3B 88.57(6) . . ?
C15B S1B C20B 102.1(3) . . ?
C15B S1B Ru1B 103.7(2) . . ?
C20B S1B Ru1B 105.4(2) . . ?
C2B N1B C14B 117.5(6) . . ?
C2B N1B Ru1B 127.9(5) . . ?
C14B N1B Ru1B 114.4(5) . . ?
C19B S2B C17B 100.5(3) . . ?
C19B S2B Ru1B 103.2(2) . . ?
C17B S2B Ru1B 105.0(2) . . ?
N1B C2B C3B 121.7(7) . . ?
C18B S3B C16B 99.9(3) . . ?
C18B S3B Ru1B 102.8(2) . . ?
C16B S3B Ru1B 106.4(2) . . ?
C4B C3B C2B 121.4(8) . . ?
C3B C4B C5B 119.2(7) . . ?
C4B C5B C14B 117.0(7) . . ?
C4B C5B C6B 124.8(7) . . ?
C14B C5B C6B 118.3(8) . . ?
C7B C6B C5B 122.3(7) . . ?
C6B C7B C8B 120.3(7) . . ?
C13B C8B C9B 117.7(7) . . ?
C13B C8B C7B 118.5(8) . . ?
C9B C8B C7B 123.8(7) . . ?
C10B C9B C8B 119.0(7) . . ?
C9B C10B C11B 120.8(8) . . ?
N12B C11B C10B 122.0(7) . . ?
C11B N12B C13B 118.4(6) . . ?
C11B N12B Ru1B 128.8(5) . . ?
C13B N12B Ru1B 112.8(5) . . ?
N12B C13B C14B 117.1(6) . . ?
N12B C13B C8B 122.1(7) . . ?
C14B C13B C8B 120.7(6) . . ?
N1B C14B C13B 116.9(6) . . ?
N1B C14B C5B 123.2(7) . . ?
C13B C14B C5B 119.8(7) . . ?
C16B C15B S1B 113.4(4) . . ?
C15B C16B S3B 110.4(5) . . ?
C18B C17B S2B 112.4(4) . . ?
C17B C18B S3B 114.2(5) . . ?
C20B C19B S2B 112.4(5) . . ?
C19B C20B S1B 112.7(5) . . ?
C22B N21B Ru1B 174.1(6) . . ?
N21B C22B C23B 179.1(10) . . ?
N21C Ru1C N12C 85.4(2) . . ?
N21C Ru1C N1C 91.9(2) . . ?
N12C Ru1C N1C 78.5(2) . . ?
N21C Ru1C S2C 177.43(15) . . ?
N12C Ru1C S2C 96.30(16) . . ?
N1C Ru1C S2C 90.36(15) . . ?
N21C Ru1C S3C 89.07(16) . . ?
N12C Ru1C S3C 96.78(16) . . ?
N1C Ru1C S3C 175.10(15) . . ?
S2C Ru1C S3C 88.79(7) . . ?
N21C Ru1C S1C 90.30(16) . . ?
N12C Ru1C S1C 173.45(16) . . ?
N1C Ru1C S1C 96.76(15) . . ?
S2C Ru1C S1C 88.21(7) . . ?
S3C Ru1C S1C 88.04(7) . . ?
C20C S1C C15C 98.9(5) . . ?
C20C S1C Ru1C 104.8(3) . . ?
C15C S1C Ru1C 105.8(3) . . ?
C2C N1C C14C 117.3(6) . . ?
C2C N1C Ru1C 129.3(5) . . ?
C14C N1C Ru1C 113.4(4) . . ?
N1C C2C C3C 123.7(7) . . ?
C17C S2C C19C 101.0(5) . . ?
C17C S2C Ru1C 103.1(3) . . ?
C19C S2C Ru1C 104.7(3) . . ?
C4C C3C C2C 118.3(7) . . ?
C16C S3C C18C 102.4(5) . . ?
C16C S3C Ru1C 103.8(3) . . ?
C18C S3C Ru1C 105.1(3) . . ?
C3C C4C C5C 120.9(6) . . ?
C4C C5C C14C 116.6(6) . . ?
C4C C5C C6C 124.4(6) . . ?
C14C C5C C6C 119.0(6) . . ?
C7C C6C C5C 120.9(7) . . ?
C6C C7C C8C 120.6(6) . . ?
C9C C8C C13C 118.9(7) . . ?
C9C C8C C7C 122.2(7) . . ?
C13C C8C C7C 118.9(7) . . ?
C10C C9C C8C 119.3(8) . . ?
C9C C10C C11C 119.8(8) . . ?
N12C C11C C10C 121.7(8) . . ?
C11C N12C C13C 118.1(6) . . ?
C11C N12C Ru1C 128.8(5) . . ?
C13C N12C Ru1C 112.8(4) . . ?
N12C C13C C8C 122.1(6) . . ?
N12C C13C C14C 117.4(6) . . ?
C8C C13C C14C 120.5(6) . . ?
N1C C14C C5C 123.1(6) . . ?
N1C C14C C13C 117.1(6) . . ?
C5C C14C C13C 119.9(6) . . ?
C16C C15C S1C 112.4(6) . . ?
C15C C16C S3C 116.2(6) . . ?
C18C C17C S2C 115.0(6) . . ?
C17C C18C S3C 115.3(6) . . ?
C20C C19C S2C 115.8(6) . . ?
C19C C20C S1C 113.5(7) . . ?
C22C N21C Ru1C 170.3(6) . . ?
N21C C22C C23C 178.5(8) . . ?
N21D Ru1D N1D 84.7(2) . . ?
N21D Ru1D N12D 91.5(2) . . ?
N1D Ru1D N12D 78.9(2) . . ?
N21D Ru1D S2D 177.32(17) . . ?
N1D Ru1D S2D 94.68(15) . . ?
N12D Ru1D S2D 90.95(15) . . ?
N21D Ru1D S1D 88.77(16) . . ?
N1D Ru1D S1D 96.32(18) . . ?
N12D Ru1D S1D 175.15(16) . . ?
S2D Ru1D S1D 88.71(7) . . ?
N21D Ru1D S3D 92.86(15) . . ?
N1D Ru1D S3D 174.70(18) . . ?
N12D Ru1D S3D 96.49(16) . . ?
S2D Ru1D S3D 87.96(6) . . ?
S1D Ru1D S3D 88.33(7) . . ?
C2D N1D C14D 118.4(6) . . ?
C2D N1D Ru1D 129.5(5) . . ?
C14D N1D Ru1D 111.7(5) . . ?
C15D S1D C20D 100.5(5) . . ?
C15D S1D Ru1D 104.1(3) . . ?
C20D S1D Ru1D 105.0(3) . . ?
C19D S2D C17D 101.8(6) . . ?
C19D S2D Ru1D 103.8(3) . . ?
C17D S2D Ru1D 106.3(3) . . ?
N1D C2D C3D 122.8(8) . . ?
C4D C3D C2D 119.7(8) . . ?
C18D S3D C16D 100.2(6) . . ?
C18D S3D Ru1D 104.9(3) . . ?
C16D S3D Ru1D 105.9(3) . . ?
C3D C4D C5D 119.3(8) . . ?
C4D C5D C6D 123.3(7) . . ?
C4D C5D C14D 118.2(8) . . ?
C6D C5D C14D 118.5(7) . . ?
C7D C6D C5D 121.9(7) . . ?
C6D C7D C8D 121.0(7) . . ?
C9D C8D C13D 117.5(6) . . ?
C9D C8D C7D 124.7(7) . . ?
C13D C8D C7D 117.9(7) . . ?
C10D C9D C8D 120.2(7) . . ?
C9D C10D C11D 119.1(8) . . ?
N12D C11D C10D 122.7(7) . . ?
C11D N12D C13D 118.1(6) . . ?
C11D N12D Ru1D 129.2(5) . . ?
C13D N12D Ru1D 112.7(5) . . ?
N12D C13D C8D 122.3(7) . . ?
N12D C13D C14D 116.5(6) . . ?
C8D C13D C14D 121.1(6) . . ?
N1D C14D C13D 119.1(6) . . ?
N1D C14D C5D 121.6(7) . . ?
C13D C14D C5D 119.3(7) . . ?
C16D C15D S1D 120.0(6) . . ?
C15D C16D S3D 116.2(6) . . ?
C18D C17D S2D 118.3(6) . . ?
C17D C18D S3D 117.3(7) . . ?
C20D C19D S2D 119.1(7) . . ?
C19D C20D S1D 114.9(7) . . ?
C22D N21D Ru1D 169.9(6) . . ?
N21D C22D C23D 178.5(8) . . ?
O3LB Cl1L O4L 85(2) . . ?
O3LB Cl1L O1L 124(3) . . ?
O4L Cl1L O1L 110.8(12) . . ?
O3LB Cl1L O2L 115(3) . . ?
O4L Cl1L O2L 117.1(13) . . ?
O1L Cl1L O2L 104.3(6) . . ?
O3LB Cl1L O3L 24(2) . . ?
O4L Cl1L O3L 107.7(11) . . ?
O1L Cl1L O3L 106.4(6) . . ?
O2L Cl1L O3L 110.2(5) . . ?
O3LB Cl1L O4LB 93(3) . . ?
O4L Cl1L O4LB 7.5(18) . . ?
O1L Cl1L O4LB 105.0(11) . . ?
O2L Cl1L O4LB 115.3(11) . . ?
O3L Cl1L O4LB 114.5(12) . . ?
O3LB Cl1L O2LB 87(4) . . ?
O4L Cl1L O2LB 85(3) . . ?
O1L Cl1L O2LB 145(3) . . ?
O2L Cl1L O2LB 43(2) . . ?
O3L Cl1L O2LB 97(2) . . ?
O4LB Cl1L O2LB 87(3) . . ?
O3LB Cl1L O1LB 121(4) . . ?
O4L Cl1L O1LB 37(3) . . ?
O1L Cl1L O1LB 95(3) . . ?
O2L Cl1L O1LB 91(3) . . ?
O3L Cl1L O1LB 144(3) . . ?
O4LB Cl1L O1LB 30(3) . . ?
O2LB Cl1L O1LB 79(4) . . ?
O4LB O1LB Cl1L 68(6) . . ?
O1LB O4LB Cl1L 82(7) . . ?
O6LA Cl2L O7LA 120.8(18) . . ?
O6LA Cl2L O8LB 89.2(15) . . ?
O7LA Cl2L O8LB 141.8(13) . . ?
O6LA Cl2L O7LB 148(2) . . ?
O7LA Cl2L O7LB 35(2) . . ?
O8LB Cl2L O7LB 108(2) . . ?
O6LA Cl2L O6LB 41.3(16) . . ?
O7LA Cl2L O6LB 82.4(17) . . ?
O8LB Cl2L O6LB 114.7(16) . . ?
O7LB Cl2L O6LB 106.9(18) . . ?
O6LA Cl2L O5LA 118.5(14) . . ?
O7LA Cl2L O5LA 95.1(13) . . ?
O8LB Cl2L O5LA 89.3(10) . . ?
O7LB Cl2L O5LA 89.4(15) . . ?
O6LB Cl2L O5LA 143.9(13) . . ?
O6LA Cl2L O8LA 105.1(11) . . ?
O7LA Cl2L O8LA 103.3(12) . . ?
O8LB Cl2L O8LA 41.7(9) . . ?
O7LB Cl2L O8LA 74(2) . . ?
O6LB Cl2L O8LA 102.2(14) . . ?
O5LA Cl2L O8LA 113.3(11) . . ?
O6LA Cl2L O5LB 72.3(13) . . ?
O7LA Cl2L O5LB 106.7(11) . . ?
O8LB Cl2L O5LB 104.7(11) . . ?
O7LB Cl2L O5LB 126(2) . . ?
O6LB Cl2L O5LB 97.1(13) . . ?
O5LA Cl2L O5LB 49.0(9) . . ?
O8LA Cl2L O5LB 146.0(12) . . ?
O12L Cl3L O10L 116.2(9) . . ?
O12L Cl3L O9M 119.7(19) . . ?
O10L Cl3L O9M 118.7(16) . . ?
O12L Cl3L O9L 115.7(10) . . ?
O10L Cl3L O9L 109.9(7) . . ?
O9M Cl3L O9L 65.3(16) . . ?
O12L Cl3L O10M 101(2) . . ?
O10L Cl3L O10M 15(2) . . ?
O9M Cl3L O10M 132(3) . . ?
O9L Cl3L O10M 119(2) . . ?
O12L Cl3L O11L 108.7(16) . . ?
O10L Cl3L O11L 105.2(8) . . ?
O9M Cl3L O11L 34.0(14) . . ?
O9L Cl3L O11L 99.1(9) . . ?
O10M Cl3L O11L 113(2) . . ?
O12L Cl3L O12M 56.4(15) . . ?
O10L Cl3L O12M 100.8(11) . . ?
O9M Cl3L O12M 130.0(18) . . ?
O9L Cl3L O12M 73.5(11) . . ?
O10M Cl3L O12M 92(2) . . ?
O11L Cl3L O12M 153.9(11) . . ?
O12L Cl3L O11M 35.1(14) . . ?
O10L Cl3L O11M 106.0(11) . . ?
O9M Cl3L O11M 105.2(18) . . ?
O9L Cl3L O11M 142.7(11) . . ?
O10M Cl3L O11M 94(2) . . ?
O11L Cl3L O11M 80.4(11) . . ?
O12M Cl3L O11M 90.6(14) . . ?
O16L Cl4L O13M 90(4) . . ?
O16L Cl4L O15M 80.0(18) . . ?
O13M Cl4L O15M 63(4) . . ?
O16L Cl4L O14L 112.0(8) . . ?
O13M Cl4L O14L 125(4) . . ?
O15M Cl4L O14L 164(2) . . ?
O16L Cl4L O13L 117.1(7) . . ?
O13M Cl4L O13L 28(4) . . ?
O15M Cl4L O13L 75.5(19) . . ?
O14L Cl4L O13L 106.4(6) . . ?
O16L Cl4L O15L 110.4(7) . . ?
O13M Cl4L O15L 115(4) . . ?
O15M Cl4L O15L 60.3(19) . . ?
O14L Cl4L O15L 104.4(6) . . ?
O13L Cl4L O15L 105.7(5) . . ?
O16L Cl4L O16M 50.9(15) . . ?
O13M Cl4L O16M 60(4) . . ?
O15M Cl4L O16M 101(2) . . ?
O14L Cl4L O16M 94.8(15) . . ?
O13L Cl4L O16M 78.7(17) . . ?
O15L Cl4L O16M 157.9(16) . . ?
O16L Cl4L O14M 54(2) . . ?
O13M Cl4L O14M 143(5) . . ?
O15M Cl4L O14M 101(3) . . ?
O14L Cl4L O14M 79(3) . . ?
O13L Cl4L O14M 171(3) . . ?
O15L Cl4L O14M 79(3) . . ?
O16M Cl4L O14M 94(3) . . ?
Cl4L O13M O16M 64(4) . . ?
Cl4L O13M O15M 59(4) . . ?
O16M O13M O15M 101(7) . . ?
Cl4L O15M O13M 57(4) . . ?
O13M O16M Cl4L 56(4) . . ?
O18M Cl5L O19M 114(2) . . ?
O18M Cl5L O17M 128(2) . . ?
O19M Cl5L O17M 109(2) . . ?
O18M Cl5L O19L 101.8(15) . . ?
O19M Cl5L O19L 44.4(18) . . ?
O17M Cl5L O19L 129.6(15) . . ?
O18M Cl5L O20M 114.1(17) . . ?
O19M Cl5L O20M 92.9(19) . . ?
O17M Cl5L O20M 90.8(16) . . ?
O19L Cl5L O20M 58.1(10) . . ?
O18M Cl5L O17L 131.9(16) . . ?
O19M Cl5L O17L 76(2) . . ?
O17M Cl5L O17L 38.0(13) . . ?
O19L Cl5L O17L 114.0(12) . . ?
O20M Cl5L O17L 111.9(10) . . ?
O18M Cl5L O20L 53.2(15) . . ?
O19M Cl5L O20L 159(2) . . ?
O17M Cl5L O20L 91.2(15) . . ?
O19L Cl5L O20L 117.3(9) . . ?
O20M Cl5L O20L 80.2(10) . . ?
O17L Cl5L O20L 124.6(13) . . ?
O18M Cl5L O18L 43.4(15) . . ?
O19M Cl5L O18L 81.4(19) . . ?
O17M Cl5L O18L 121.8(16) . . ?
O19L Cl5L O18L 98.5(11) . . ?
O20M Cl5L O18L 147.1(11) . . ?
O17L Cl5L O18L 98.3(10) . . ?
O20L Cl5L O18L 93.5(10) . . ?
O21M Cl6L O23M 120(2) . . ?
O21M Cl6L O22M 123(3) . . ?
O23M Cl6L O22M 107(2) . . ?
O21M Cl6L O21L 39(2) . . ?
O23M Cl6L O21L 124.6(14) . . ?
O22M Cl6L O21L 89.3(16) . . ?
O21M Cl6L O24M 112(2) . . ?
O23M Cl6L O24M 81.0(18) . . ?
O22M Cl6L O24M 103.5(17) . . ?
O21L Cl6L O24M 147.0(11) . . ?
O21M Cl6L O22L 134(2) . . ?
O23M Cl6L O22L 105.1(15) . . ?
O22M Cl6L O22L 25.5(16) . . ?
O21L Cl6L O22L 109.8(9) . . ?
O24M Cl6L O22L 78.1(14) . . ?
O21M Cl6L O24L 63(2) . . ?
O23M Cl6L O24L 102.8(14) . . ?
O22M Cl6L O24L 135.3(17) . . ?
O21L Cl6L O24L 100.6(11) . . ?
O24M Cl6L O24L 49.5(12) . . ?
O22L Cl6L O24L 114.1(13) . . ?
O21M Cl6L O23L 109.7(18) . . ?
O23M Cl6L O23L 20.2(12) . . ?
O22M Cl6L O23L 104.2(16) . . ?
O21L Cl6L O23L 105.0(7) . . ?
O24M Cl6L O23L 101.1(14) . . ?
O22L Cl6L O23L 111.7(10) . . ?
O24L Cl6L O23L 114.7(8) . . ?
Cl6L O23M O24M 50.4(14) . . ?
Cl6L O24M O23M 48.6(13) . . ?
O26M Cl7L O25M 95.7(12) . . ?
O26M Cl7L O27L 110.1(11) . . ?
O25M Cl7L O27L 87.8(10) . . ?
O26M Cl7L O27M 94.5(9) . . ?
O25M Cl7L O27M 108.9(11) . . ?
O27L Cl7L O27M 24.8(7) . . ?
O26M Cl7L O28L 136.7(10) . . ?
O25M Cl7L O28L 110.9(16) . . ?
O27L Cl7L O28L 104.6(9) . . ?
O27M Cl7L O28L 107.4(9) . . ?
O26M Cl7L O25L 105.8(7) . . ?
O25M Cl7L O25L 28.5(10) . . ?
O27L Cl7L O25L 108.4(8) . . ?
O27M Cl7L O25L 132.6(7) . . ?
O28L Cl7L O25L 86.4(10) . . ?
O26M Cl7L O26L 23.8(6) . . ?
O25M Cl7L O26L 109.5(10) . . ?
O27L Cl7L O26L 128.1(9) . . ?
O27M Cl7L O26L 107.0(9) . . ?
O28L Cl7L O26L 112.9(9) . . ?
O25L Cl7L O26L 108.5(6) . . ?
O26M Cl7L O28M 112.2(8) . . ?
O25M Cl7L O28M 134.5(14) . . ?
O27L Cl7L O28M 113.2(7) . . ?
O27M Cl7L O28M 104.1(7) . . ?
O28L Cl7L O28M 27.1(8) . . ?
O25L Cl7L O28M 106.7(8) . . ?
O26L Cl7L O28M 89.1(7) . . ?
O31L Cl8L O30M 126.5(14) . . ?
O31L Cl8L O32M 55.3(12) . . ?
O30M Cl8L O32M 118.9(15) . . ?
O31L Cl8L O29L 114(2) . . ?
O30M Cl8L O29L 108(2) . . ?
O32M Cl8L O29L 126(2) . . ?
O31L Cl8L O30L 113(2) . . ?
O30M Cl8L O30L 20(3) . . ?
O32M Cl8L O30L 126(2) . . ?
O29L Cl8L O30L 107(3) . . ?
O31L Cl8L O29M 115.4(13) . . ?
O30M Cl8L O29M 115.2(16) . . ?
O32M Cl8L O29M 110.0(12) . . ?
O29L Cl8L O29M 19(3) . . ?
O30L Cl8L O29M 120(3) . . ?
O31L Cl8L O31M 46.4(11) . . ?
O30M Cl8L O31M 104.3(14) . . ?
O32M Cl8L O31M 101.7(13) . . ?
O29L Cl8L O31M 90(2) . . ?
O30L Cl8L O31M 85(2) . . ?
O29M Cl8L O31M 104.6(12) . . ?
O31L Cl8L O32L 110.5(16) . . ?
O30M Cl8L O32L 84.7(17) . . ?
O32M Cl8L O32L 55.3(13) . . ?
O29L Cl8L O32L 108(2) . . ?
O30L Cl8L O32L 103(2) . . ?
O29M Cl8L O32L 90.9(13) . . ?
O31M Cl8L O32L 156.1(14) . . ?
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
Ru1A N21A 2.051(6) . ?
Ru1A N1A 2.098(5) . ?
Ru1A N12A 2.106(5) . ?
Ru1A S2A 2.2755(19) . ?
Ru1A S3A 2.2947(16) . ?
Ru1A S1A 2.3037(17) . ?
S1A C20A 1.768(9) . ?
S1A C15A 1.814(7) . ?
N1A C2A 1.332(9) . ?
N1A C14A 1.379(8) . ?
C2A C3A 1.415(11) . ?
S2A C17A 1.817(8) . ?
S2A C19A 1.876(10) . ?
C3A C4A 1.355(12) . ?
S3A C16A 1.797(8) . ?
S3A C18A 1.853(10) . ?
C4A C5A 1.403(11) . ?
C5A C14A 1.404(9) . ?
C5A C6A 1.417(11) . ?
C6A C7A 1.348(12) . ?
C7A C8A 1.421(11) . ?
C8A C13A 1.413(9) . ?
C8A C9A 1.416(11) . ?
C9A C10A 1.350(12) . ?
C10A C11A 1.398(10) . ?
C11A N12A 1.317(9) . ?
N12A C13A 1.351(8) . ?
C13A C14A 1.417(9) . ?
C15A C16A 1.473(11) . ?
C17A C18A 1.430(13) . ?
C19A C20A 1.515(14) . ?
N21A C22A 1.138(9) . ?
C22A C23A 1.472(11) . ?
Ru1B N21B 2.064(5) . ?
Ru1B N1B 2.089(5) . ?
Ru1B N12B 2.113(6) . ?
Ru1B S1B 2.2985(18) . ?
Ru1B S2B 2.2991(16) . ?
Ru1B S3B 2.3020(16) . ?
S1B C15B 1.804(6) . ?
S1B C20B 1.833(7) . ?
N1B C2B 1.334(9) . ?
N1B C14B 1.355(9) . ?
S2B C19B 1.824(7) . ?
S2B C17B 1.834(7) . ?
C2B C3B 1.390(10) . ?
S3B C18B 1.802(6) . ?
S3B C16B 1.850(7) . ?
C3B C4B 1.342(11) . ?
C4B C5B 1.394(12) . ?
C5B C14B 1.414(9) . ?
C5B C6B 1.416(11) . ?
C6B C7B 1.359(12) . ?
C7B C8B 1.426(10) . ?
C8B C13B 1.412(9) . ?
C8B C9B 1.418(11) . ?
C9B C10B 1.345(11) . ?
C10B C11B 1.414(10) . ?
C11B N12B 1.324(9) . ?
N12B C13B 1.375(8) . ?
C13B C14B 1.410(10) . ?
C15B C16B 1.519(9) . ?
C17B C18B 1.489(10) . ?
C19B C20B 1.512(10) . ?
N21B C22B 1.147(8) . ?
C22B C23B 1.441(10) . ?
Ru1C N21C 2.085(6) . ?
Ru1C N12C 2.104(6) . ?
Ru1C N1C 2.116(5) . ?
Ru1C S2C 2.2815(18) . ?
Ru1C S3C 2.2934(18) . ?
Ru1C S1C 2.3031(19) . ?
S1C C20C 1.810(8) . ?
S1C C15C 1.848(8) . ?
N1C C2C 1.331(9) . ?
N1C C14C 1.361(8) . ?
C2C C3C 1.394(10) . ?
S2C C17C 1.808(8) . ?
S2C C19C 1.850(9) . ?
C3C C4C 1.367(10) . ?
S3C C16C 1.795(9) . ?
S3C C18C 1.806(9) . ?
C4C C5C 1.393(10) . ?
C5C C14C 1.413(9) . ?
C5C C6C 1.414(9) . ?
C6C C7C 1.378(11) . ?
C7C C8C 1.427(11) . ?
C8C C9C 1.377(11) . ?
C8C C13C 1.400(9) . ?
C9C C10C 1.369(13) . ?
C10C C11C 1.420(11) . ?
C11C N12C 1.327(9) . ?
N12C C13C 1.381(8) . ?
C13C C14C 1.415(9) . ?
C15C C16C 1.468(13) . ?
C17C C18C 1.469(12) . ?
C19C C20C 1.446(13) . ?
N21C C22C 1.128(9) . ?
C22C C23C 1.454(10) . ?
Ru1D N21D 2.075(5) . ?
Ru1D N1D 2.111(6) . ?
Ru1D N12D 2.117(6) . ?
Ru1D S2D 2.2778(18) . ?
Ru1D S1D 2.2954(19) . ?
Ru1D S3D 2.3015(17) . ?
N1D C2D 1.332(9) . ?
N1D C14D 1.361(9) . ?
S1D C15D 1.802(8) . ?
S1D C20D 1.833(9) . ?
S2D C19D 1.763(10) . ?
S2D C17D 1.789(9) . ?
C2D C3D 1.394(11) . ?
C3D C4D 1.370(13) . ?
S3D C18D 1.796(9) . ?
S3D C16D 1.834(9) . ?
C4D C5D 1.390(11) . ?
C5D C6D 1.419(11) . ?
C5D C14D 1.425(9) . ?
C6D C7D 1.345(12) . ?
C7D C8D 1.441(10) . ?
C8D C9D 1.404(11) . ?
C8D C13D 1.409(10) . ?
C9D C10D 1.356(11) . ?
C10D C11D 1.413(10) . ?
C11D N12D 1.329(9) . ?
N12D C13D 1.369(8) . ?
C13D C14D 1.411(10) . ?
C15D C16D 1.412(13) . ?
C17D C18D 1.431(12) . ?
C19D C20D 1.441(14) . ?
N21D C22D 1.139(8) . ?
C22D C23D 1.466(9) . ?
Cl1L O3LB 1.23(6) . ?
Cl1L O4L 1.352(17) . ?
Cl1L O1L 1.428(7) . ?
Cl1L O2L 1.432(8) . ?
Cl1L O3L 1.438(9) . ?
Cl1L O4LB 1.45(3) . ?
Cl1L O2LB 1.47(6) . ?
Cl1L O1LB 1.55(9) . ?
O1LB O4LB 0.79(9) . ?
Cl2L O6LA 1.314(15) . ?
Cl2L O7LA 1.341(16) . ?
Cl2L O8LB 1.345(16) . ?
Cl2L O7LB 1.41(4) . ?
Cl2L O6LB 1.416(18) . ?
Cl2L O5LA 1.419(13) . ?
Cl2L O8LA 1.501(17) . ?
Cl2L O5LB 1.583(19) . ?
Cl3L O12L 1.336(11) . ?
Cl3L O10L 1.422(11) . ?
Cl3L O9M 1.44(4) . ?
Cl3L O9L 1.440(9) . ?
Cl3L O10M 1.45(5) . ?
Cl3L O11L 1.454(14) . ?
Cl3L O12M 1.46(2) . ?
Cl3L O11M 1.55(3) . ?
Cl4L O16L 1.357(9) . ?
Cl4L O13M 1.39(9) . ?
Cl4L O15M 1.42(5) . ?
Cl4L O14L 1.431(7) . ?
Cl4L O13L 1.434(8) . ?
Cl4L O15L 1.479(8) . ?
Cl4L O16M 1.52(4) . ?
Cl4L O14M 1.55(7) . ?
O13M O16M 1.46(9) . ?
O13M O15M 1.48(9) . ?
Cl5L O18M 1.18(3) . ?
Cl5L O19M 1.26(4) . ?
Cl5L O17M 1.33(3) . ?
Cl5L O19L 1.377(14) . ?
Cl5L O20M 1.405(19) . ?
Cl5L O17L 1.414(11) . ?
Cl5L O20L 1.455(13) . ?
Cl5L O18L 1.510(14) . ?
Cl6L O21M 1.29(4) . ?
Cl6L O23M 1.36(3) . ?
Cl6L O22M 1.39(4) . ?
Cl6L O21L 1.391(9) . ?
Cl6L O24M 1.39(2) . ?
Cl6L O22L 1.408(14) . ?
Cl6L O24L 1.454(16) . ?
Cl6L O23L 1.471(9) . ?
O23M O24M 1.79(4) . ?
Cl7L O26M 1.372(14) . ?
Cl7L O25M 1.41(2) . ?
Cl7L O27L 1.408(14) . ?
Cl7L O27M 1.411(13) . ?
Cl7L O28L 1.420(17) . ?
Cl7L O25L 1.441(10) . ?
Cl7L O26L 1.457(11) . ?
Cl7L O28M 1.527(12) . ?
Cl8L O31L 1.310(17) . ?
Cl8L O30M 1.371(19) . ?
Cl8L O32M 1.379(12) . ?
Cl8L O29L 1.39(4) . ?
Cl8L O30L 1.40(4) . ?
Cl8L O29M 1.43(3) . ?
Cl8L O31M 1.492(14) . ?
Cl8L O32L 1.509(18) . ?
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
N21A Ru1A S1A C20A -160.9(4) . . . . ?
N1A Ru1A S1A C20A -71.8(4) . . . . ?
N12A Ru1A S1A C20A -116(3) . . . . ?
S2A Ru1A S1A C20A 19.5(4) . . . . ?
S3A Ru1A S1A C20A 109.0(4) . . . . ?
N21A Ru1A S1A C15A 88.4(3) . . . . ?
N1A Ru1A S1A C15A 177.4(3) . . . . ?
N12A Ru1A S1A C15A 134(3) . . . . ?
S2A Ru1A S1A C15A -91.2(3) . . . . ?
S3A Ru1A S1A C15A -1.8(3) . . . . ?
N21A Ru1A N1A C2A 97.1(7) . . . . ?
N12A Ru1A N1A C2A -173.5(7) . . . . ?
S2A Ru1A N1A C2A -80.1(7) . . . . ?
S3A Ru1A N1A C2A -179(40) . . . . ?
S1A Ru1A N1A C2A 8.2(7) . . . . ?
N21A Ru1A N1A C14A -83.6(4) . . . . ?
N12A Ru1A N1A C14A 5.8(4) . . . . ?
S2A Ru1A N1A C14A 99.2(4) . . . . ?
S3A Ru1A N1A C14A 0.7(17) . . . . ?
S1A Ru1A N1A C14A -172.5(4) . . . . ?
C14A N1A C2A C3A 4.5(12) . . . . ?
Ru1A N1A C2A C3A -176.3(7) . . . . ?
N21A Ru1A S2A C17A 96(3) . . . . ?
N1A Ru1A S2A C17A -156.6(4) . . . . ?
N12A Ru1A S2A C17A -77.8(4) . . . . ?
S3A Ru1A S2A C17A 16.5(3) . . . . ?
S1A Ru1A S2A C17A 103.9(3) . . . . ?
N21A Ru1A S2A C19A -8(3) . . . . ?
N1A Ru1A S2A C19A 99.7(4) . . . . ?
N12A Ru1A S2A C19A 178.4(4) . . . . ?
S3A Ru1A S2A C19A -87.3(3) . . . . ?
S1A Ru1A S2A C19A 0.2(3) . . . . ?
N1A C2A C3A C4A -1.5(15) . . . . ?
N21A Ru1A S3A C16A -72.4(4) . . . . ?
N1A Ru1A S3A C16A -156.6(14) . . . . ?
N12A Ru1A S3A C16A -161.6(4) . . . . ?
S2A Ru1A S3A C16A 104.7(3) . . . . ?
S1A Ru1A S3A C16A 16.6(3) . . . . ?
N21A Ru1A S3A C18A -177.9(5) . . . . ?
N1A Ru1A S3A C18A 97.9(14) . . . . ?
N12A Ru1A S3A C18A 93.0(5) . . . . ?
S2A Ru1A S3A C18A -0.7(5) . . . . ?
S1A Ru1A S3A C18A -88.8(5) . . . . ?
C2A C3A C4A C5A -1.8(14) . . . . ?
C3A C4A C5A C14A 1.8(12) . . . . ?
C3A C4A C5A C6A -179.1(8) . . . . ?
C4A C5A C6A C7A 175.7(8) . . . . ?
C14A C5A C6A C7A -5.2(11) . . . . ?
C5A C6A C7A C8A 3.9(12) . . . . ?
C6A C7A C8A C13A -1.2(11) . . . . ?
C6A C7A C8A C9A -179.7(8) . . . . ?
C13A C8A C9A C10A 0.3(12) . . . . ?
C7A C8A C9A C10A 178.9(8) . . . . ?
C8A C9A C10A C11A 0.4(14) . . . . ?
C9A C10A C11A N12A 0.3(14) . . . . ?
C10A C11A N12A C13A -1.8(12) . . . . ?
C10A C11A N12A Ru1A 175.7(6) . . . . ?
N21A Ru1A N12A C11A -93.8(6) . . . . ?
N1A Ru1A N12A C11A 176.9(7) . . . . ?
S2A Ru1A N12A C11A 85.9(6) . . . . ?
S3A Ru1A N12A C11A -3.7(6) . . . . ?
S1A Ru1A N12A C11A -139(3) . . . . ?
N21A Ru1A N12A C13A 83.8(4) . . . . ?
N1A Ru1A N12A C13A -5.6(4) . . . . ?
S2A Ru1A N12A C13A -96.5(4) . . . . ?
S3A Ru1A N12A C13A 173.8(4) . . . . ?
S1A Ru1A N12A C13A 38(4) . . . . ?
C11A N12A C13A C8A 2.6(10) . . . . ?
Ru1A N12A C13A C8A -175.2(5) . . . . ?
C11A N12A C13A C14A -177.7(6) . . . . ?
Ru1A N12A C13A C14A 4.5(7) . . . . ?
C9A C8A C13A N12A -1.8(10) . . . . ?
C7A C8A C13A N12A 179.5(6) . . . . ?
C9A C8A C13A C14A 178.4(6) . . . . ?
C7A C8A C13A C14A -0.2(10) . . . . ?
C2A N1A C14A C5A -4.4(10) . . . . ?
Ru1A N1A C14A C5A 176.2(5) . . . . ?
C2A N1A C14A C13A 174.1(7) . . . . ?
Ru1A N1A C14A C13A -5.3(7) . . . . ?
C4A C5A C14A N1A 1.3(10) . . . . ?
C6A C5A C14A N1A -177.8(6) . . . . ?
C4A C5A C14A C13A -177.1(6) . . . . ?
C6A C5A C14A C13A 3.8(10) . . . . ?
N12A C13A C14A N1A 0.5(9) . . . . ?
C8A C13A C14A N1A -179.7(6) . . . . ?
N12A C13A C14A C5A 179.1(6) . . . . ?
C8A C13A C14A C5A -1.2(9) . . . . ?
C20A S1A C15A C16A -129.4(7) . . . . ?
Ru1A S1A C15A C16A -18.1(7) . . . . ?
S1A C15A C16A S3A 34.8(9) . . . . ?
C18A S3A C16A C15A 74.8(8) . . . . ?
Ru1A S3A C16A C15A -33.6(7) . . . . ?
C19A S2A C17A C18A 71.6(10) . . . . ?
Ru1A S2A C17A C18A -36.5(10) . . . . ?
S2A C17A C18A S3A 39.2(13) . . . . ?
C16A S3A C18A C17A -129.9(10) . . . . ?
Ru1A S3A C18A C17A -21.1(11) . . . . ?
C17A S2A C19A C20A -130.7(7) . . . . ?
Ru1A S2A C19A C20A -24.6(8) . . . . ?
S2A C19A C20A S1A 43.5(10) . . . . ?
C15A S1A C20A C19A 71.6(8) . . . . ?
Ru1A S1A C20A C19A -40.6(8) . . . . ?
N1A Ru1A N21A C22A -157(6) . . . . ?
N12A Ru1A N21A C22A 124(6) . . . . ?
S2A Ru1A N21A C22A -49(8) . . . . ?
S3A Ru1A N21A C22A 30(6) . . . . ?
S1A Ru1A N21A C22A -58(6) . . . . ?
Ru1A N21A C22A C23A -65(32) . . . . ?
N21B Ru1B S1B C15B 68.9(3) . . . . ?
N1B Ru1B S1B C15B 159.3(3) . . . . ?
N12B Ru1B S1B C15B 149.1(12) . . . . ?
S2B Ru1B S1B C15B -108.0(2) . . . . ?
S3B Ru1B S1B C15B -19.4(2) . . . . ?
N21B Ru1B S1B C20B 175.9(3) . . . . ?
N1B Ru1B S1B C20B -93.7(3) . . . . ?
N12B Ru1B S1B C20B -104.0(12) . . . . ?
S2B Ru1B S1B C20B -1.1(2) . . . . ?
S3B Ru1B S1B C20B 87.5(2) . . . . ?
N21B Ru1B N1B C2B 93.1(6) . . . . ?
N12B Ru1B N1B C2B -178.3(6) . . . . ?
S1B Ru1B N1B C2B 3.0(6) . . . . ?
S2B Ru1B N1B C2B -85.7(6) . . . . ?
S3B Ru1B N1B C2B 155(3) . . . . ?
N21B Ru1B N1B C14B -82.8(5) . . . . ?
N12B Ru1B N1B C14B 5.8(4) . . . . ?
S1B Ru1B N1B C14B -172.9(4) . . . . ?
S2B Ru1B N1B C14B 98.4(4) . . . . ?
S3B Ru1B N1B C14B -21(4) . . . . ?
N21B Ru1B S2B C19B -84(3) . . . . ?
N1B Ru1B S2B C19B 75.2(3) . . . . ?
N12B Ru1B S2B C19B 153.6(3) . . . . ?
S1B Ru1B S2B C19B -19.3(2) . . . . ?
S3B Ru1B S2B C19B -107.1(2) . . . . ?
N21B Ru1B S2B C17B 21(3) . . . . ?
N1B Ru1B S2B C17B -179.9(3) . . . . ?
N12B Ru1B S2B C17B -101.5(3) . . . . ?
S1B Ru1B S2B C17B 85.5(2) . . . . ?
S3B Ru1B S2B C17B -2.2(2) . . . . ?
C14B N1B C2B C3B -0.6(10) . . . . ?
Ru1B N1B C2B C3B -176.4(5) . . . . ?
N21B Ru1B S3B C18B 163.7(3) . . . . ?
N1B Ru1B S3B C18B 102(3) . . . . ?
N12B Ru1B S3B C18B 75.3(3) . . . . ?
S1B Ru1B S3B C18B -106.1(2) . . . . ?
S2B Ru1B S3B C18B -17.6(2) . . . . ?
N21B Ru1B S3B C16B -91.7(3) . . . . ?
N1B Ru1B S3B C16B -154(3) . . . . ?
N12B Ru1B S3B C16B 179.9(3) . . . . ?
S1B Ru1B S3B C16B -1.5(2) . . . . ?
S2B Ru1B S3B C16B 87.0(2) . . . . ?
N1B C2B C3B C4B 1.3(12) . . . . ?
C2B C3B C4B C5B -1.4(12) . . . . ?
C3B C4B C5B C14B 0.9(11) . . . . ?
C3B C4B C5B C6B -178.9(7) . . . . ?
C4B C5B C6B C7B 178.3(7) . . . . ?
C14B C5B C6B C7B -1.5(11) . . . . ?
C5B C6B C7B C8B -0.7(11) . . . . ?
C6B C7B C8B C13B 2.5(10) . . . . ?
C6B C7B C8B C9B -177.6(7) . . . . ?
C13B C8B C9B C10B -0.9(10) . . . . ?
C7B C8B C9B C10B 179.2(7) . . . . ?
C8B C9B C10B C11B 2.1(11) . . . . ?
C9B C10B C11B N12B -1.4(11) . . . . ?
C10B C11B N12B C13B -0.6(10) . . . . ?
C10B C11B N12B Ru1B 178.3(5) . . . . ?
N21B Ru1B N12B C11B -93.3(6) . . . . ?
N1B Ru1B N12B C11B 176.0(6) . . . . ?
S1B Ru1B N12B C11B -173.6(9) . . . . ?
S2B Ru1B N12B C11B 83.9(6) . . . . ?
S3B Ru1B N12B C11B -5.2(6) . . . . ?
N21B Ru1B N12B C13B 85.6(4) . . . . ?
N1B Ru1B N12B C13B -5.0(4) . . . . ?
S1B Ru1B N12B C13B 5.4(15) . . . . ?
S2B Ru1B N12B C13B -97.2(4) . . . . ?
S3B Ru1B N12B C13B 173.7(4) . . . . ?
C11B N12B C13B C14B -177.2(6) . . . . ?
Ru1B N12B C13B C14B 3.8(7) . . . . ?
C11B N12B C13B C8B 1.9(9) . . . . ?
Ru1B N12B C13B C8B -177.2(5) . . . . ?
C9B C8B C13B N12B -1.1(9) . . . . ?
C7B C8B C13B N12B 178.7(6) . . . . ?
C9B C8B C13B C14B 177.9(6) . . . . ?
C7B C8B C13B C14B -2.3(9) . . . . ?
C2B N1B C14B C13B 178.0(6) . . . . ?
Ru1B N1B C14B C13B -5.6(7) . . . . ?
C2B N1B C14B C5B 0.1(9) . . . . ?
Ru1B N1B C14B C5B 176.5(5) . . . . ?
N12B C13B C14B N1B 1.2(9) . . . . ?
C8B C13B C14B N1B -177.8(6) . . . . ?
N12B C13B C14B C5B 179.2(6) . . . . ?
C8B C13B C14B C5B 0.1(9) . . . . ?
C4B C5B C14B N1B -0.3(10) . . . . ?
C6B C5B C14B N1B 179.6(6) . . . . ?
C4B C5B C14B C13B -178.1(6) . . . . ?
C6B C5B C14B C13B 1.8(10) . . . . ?
C20B S1B C15B C16B -65.9(6) . . . . ?
Ru1B S1B C15B C16B 43.5(5) . . . . ?
S1B C15B C16B S3B -47.3(6) . . . . ?
C18B S3B C16B C15B 134.0(5) . . . . ?
Ru1B S3B C16B C15B 27.3(5) . . . . ?
C19B S2B C17B C18B 134.3(5) . . . . ?
Ru1B S2B C17B C18B 27.4(5) . . . . ?
S2B C17B C18B S3B -46.5(6) . . . . ?
C16B S3B C18B C17B -68.5(5) . . . . ?
Ru1B S3B C18B C17B 41.0(5) . . . . ?
C17B S2B C19B C20B -66.1(5) . . . . ?
Ru1B S2B C19B C20B 42.2(5) . . . . ?
S2B C19B C20B S1B -46.8(7) . . . . ?
C15B S1B C20B C19B 135.4(5) . . . . ?
Ru1B S1B C20B C19B 27.3(6) . . . . ?
N1B Ru1B N21B C22B -146(6) . . . . ?
N12B Ru1B N21B C22B 135(6) . . . . ?
S1B Ru1B N21B C22B -52(6) . . . . ?
S2B Ru1B N21B C22B 13(8) . . . . ?
S3B Ru1B N21B C22B 36(6) . . . . ?
Ru1B N21B C22B C23B 21(60) . . . . ?
N21C Ru1C S1C C20C -166.2(4) . . . . ?
N12C Ru1C S1C C20C -117.7(14) . . . . ?
N1C Ru1C S1C C20C -74.3(4) . . . . ?
S2C Ru1C S1C C20C 15.9(4) . . . . ?
S3C Ru1C S1C C20C 104.7(4) . . . . ?
N21C Ru1C S1C C15C 89.9(4) . . . . ?
N12C Ru1C S1C C15C 138.4(14) . . . . ?
N1C Ru1C S1C C15C -178.2(4) . . . . ?
S2C Ru1C S1C C15C -88.0(3) . . . . ?
S3C Ru1C S1C C15C 0.8(3) . . . . ?
N21C Ru1C N1C C2C 100.9(6) . . . . ?
N12C Ru1C N1C C2C -174.2(6) . . . . ?
S2C Ru1C N1C C2C -77.8(6) . . . . ?
S3C Ru1C N1C C2C -157.9(15) . . . . ?
S1C Ru1C N1C C2C 10.4(6) . . . . ?
N21C Ru1C N1C C14C -77.3(4) . . . . ?
N12C Ru1C N1C C14C 7.6(4) . . . . ?
S2C Ru1C N1C C14C 104.0(4) . . . . ?
S3C Ru1C N1C C14C 24(2) . . . . ?
S1C Ru1C N1C C14C -167.8(4) . . . . ?
C14C N1C C2C C3C 0.1(11) . . . . ?
Ru1C N1C C2C C3C -178.0(5) . . . . ?
N21C Ru1C S2C C17C 52(4) . . . . ?
N12C Ru1C S2C C17C -78.0(4) . . . . ?
N1C Ru1C S2C C17C -156.5(4) . . . . ?
S3C Ru1C S2C C17C 18.6(4) . . . . ?
S1C Ru1C S2C C17C 106.7(4) . . . . ?
N21C Ru1C S2C C19C -53(4) . . . . ?
N12C Ru1C S2C C19C 176.6(3) . . . . ?
N1C Ru1C S2C C19C 98.1(3) . . . . ?
S3C Ru1C S2C C19C -86.7(3) . . . . ?
S1C Ru1C S2C C19C 1.4(3) . . . . ?
N1C C2C C3C C4C 2.9(12) . . . . ?
N21C Ru1C S3C C16C -73.5(4) . . . . ?
N12C Ru1C S3C C16C -158.8(4) . . . . ?
N1C Ru1C S3C C16C -174.8(18) . . . . ?
S2C Ru1C S3C C16C 105.0(3) . . . . ?
S1C Ru1C S3C C16C 16.8(3) . . . . ?
N21C Ru1C S3C C18C 179.3(4) . . . . ?
N12C Ru1C S3C C18C 94.0(4) . . . . ?
N1C Ru1C S3C C18C 78.0(19) . . . . ?
S2C Ru1C S3C C18C -2.2(4) . . . . ?
S1C Ru1C S3C C18C -90.4(4) . . . . ?
C2C C3C C4C C5C -2.9(11) . . . . ?
C3C C4C C5C C14C 0.0(10) . . . . ?
C3C C4C C5C C6C 179.2(7) . . . . ?
C4C C5C C6C C7C 176.6(7) . . . . ?
C14C C5C C6C C7C -4.2(10) . . . . ?
C5C C6C C7C C8C 0.0(11) . . . . ?
C6C C7C C8C C9C -177.7(7) . . . . ?
C6C C7C C8C C13C 3.5(11) . . . . ?
C13C C8C C9C C10C -1.6(12) . . . . ?
C7C C8C C9C C10C 179.6(7) . . . . ?
C8C C9C C10C C11C 2.9(13) . . . . ?
C9C C10C C11C N12C -2.4(13) . . . . ?
C10C C11C N12C C13C 0.4(11) . . . . ?
C10C C11C N12C Ru1C 173.3(6) . . . . ?
N21C Ru1C N12C C11C -88.7(6) . . . . ?
N1C Ru1C N12C C11C 178.4(7) . . . . ?
S2C Ru1C N12C C11C 89.3(6) . . . . ?
S3C Ru1C N12C C11C -0.2(6) . . . . ?
S1C Ru1C N12C C11C -137.5(12) . . . . ?
N21C Ru1C N12C C13C 84.5(4) . . . . ?
N1C Ru1C N12C C13C -8.4(4) . . . . ?
S2C Ru1C N12C C13C -97.5(4) . . . . ?
S3C Ru1C N12C C13C 173.0(4) . . . . ?
S1C Ru1C N12C C13C 35.7(16) . . . . ?
C11C N12C C13C C8C 1.0(10) . . . . ?
Ru1C N12C C13C C8C -173.0(5) . . . . ?
C11C N12C C13C C14C -177.8(6) . . . . ?
Ru1C N12C C13C C14C 8.3(7) . . . . ?
C9C C8C C13C N12C -0.4(10) . . . . ?
C7C C8C C13C N12C 178.4(6) . . . . ?
C9C C8C C13C C14C 178.3(7) . . . . ?
C7C C8C C13C C14C -2.8(10) . . . . ?
C2C N1C C14C C5C -3.3(9) . . . . ?
Ru1C N1C C14C C5C 175.1(5) . . . . ?
C2C N1C C14C C13C 175.9(6) . . . . ?
Ru1C N1C C14C C13C -5.7(7) . . . . ?
C4C C5C C14C N1C 3.3(10) . . . . ?
C6C C5C C14C N1C -176.0(6) . . . . ?
C4C C5C C14C C13C -175.9(6) . . . . ?
C6C C5C C14C C13C 4.8(9) . . . . ?
N12C C13C C14C N1C -1.7(9) . . . . ?
C8C C13C C14C N1C 179.5(6) . . . . ?
N12C C13C C14C C5C 177.5(6) . . . . ?
C8C C13C C14C C5C -1.3(10) . . . . ?
C20C S1C C15C C16C -131.8(7) . . . . ?
Ru1C S1C C15C C16C -23.6(8) . . . . ?
S1C C15C C16C S3C 41.9(9) . . . . ?
C18C S3C C16C C15C 70.8(8) . . . . ?
Ru1C S3C C16C C15C -38.4(8) . . . . ?
C19C S2C C17C C18C 70.7(9) . . . . ?
Ru1C S2C C17C C18C -37.4(9) . . . . ?
S2C C17C C18C S3C 39.5(12) . . . . ?
C16C S3C C18C C17C -128.6(9) . . . . ?
Ru1C S3C C18C C17C -20.4(10) . . . . ?
C17C S2C C19C C20C -131.6(7) . . . . ?
Ru1C S2C C19C C20C -24.7(7) . . . . ?
S2C C19C C20C S1C 41.0(9) . . . . ?
C15C S1C C20C C19C 73.0(7) . . . . ?
Ru1C S1C C20C C19C -36.0(7) . . . . ?
N12C Ru1C N21C C22C 83(3) . . . . ?
N1C Ru1C N21C C22C 161(3) . . . . ?
S2C Ru1C N21C C22C -47(6) . . . . ?
S3C Ru1C N21C C22C -14(3) . . . . ?
S1C Ru1C N21C C22C -102(3) . . . . ?
Ru1C N21C C22C C23C -91(33) . . . . ?
N21D Ru1D N1D C2D 88.5(6) . . . . ?
N12D Ru1D N1D C2D -178.9(6) . . . . ?
S2D Ru1D N1D C2D -88.9(6) . . . . ?
S1D Ru1D N1D C2D 0.4(6) . . . . ?
S3D Ru1D N1D C2D 151.5(14) . . . . ?
N21D Ru1D N1D C14D -83.9(4) . . . . ?
N12D Ru1D N1D C14D 8.6(4) . . . . ?
S2D Ru1D N1D C14D 98.7(4) . . . . ?
S1D Ru1D N1D C14D -172.1(4) . . . . ?
S3D Ru1D N1D C14D -21(2) . . . . ?
N21D Ru1D S1D C15D 78.9(4) . . . . ?
N1D Ru1D S1D C15D 163.5(4) . . . . ?
N12D Ru1D S1D C15D 172.1(18) . . . . ?
S2D Ru1D S1D C15D -102.0(4) . . . . ?
S3D Ru1D S1D C15D -14.0(4) . . . . ?
N21D Ru1D S1D C20D -175.9(4) . . . . ?
N1D Ru1D S1D C20D -91.3(4) . . . . ?
N12D Ru1D S1D C20D -82.7(18) . . . . ?
S2D Ru1D S1D C20D 3.2(4) . . . . ?
S3D Ru1D S1D C20D 91.2(4) . . . . ?
N21D Ru1D S2D C19D 3(3) . . . . ?
N1D Ru1D S2D C19D 80.0(5) . . . . ?
N12D Ru1D S2D C19D 159.0(5) . . . . ?
S1D Ru1D S2D C19D -16.2(5) . . . . ?
S3D Ru1D S2D C19D -104.6(5) . . . . ?
N21D Ru1D S2D C17D 110(3) . . . . ?
N1D Ru1D S2D C17D -173.0(4) . . . . ?
N12D Ru1D S2D C17D -94.1(4) . . . . ?
S1D Ru1D S2D C17D 90.8(4) . . . . ?
S3D Ru1D S2D C17D 2.4(4) . . . . ?
C14D N1D C2D C3D -0.9(11) . . . . ?
Ru1D N1D C2D C3D -173.0(5) . . . . ?
N1D C2D C3D C4D 2.1(12) . . . . ?
N21D Ru1D S3D C18D 169.9(5) . . . . ?
N1D Ru1D S3D C18D 107.3(17) . . . . ?
N12D Ru1D S3D C18D 78.1(5) . . . . ?
S2D Ru1D S3D C18D -12.6(5) . . . . ?
S1D Ru1D S3D C18D -101.4(5) . . . . ?
N21D Ru1D S3D C16D -84.7(5) . . . . ?
N1D Ru1D S3D C16D -147.3(17) . . . . ?
N12D Ru1D S3D C16D -176.5(5) . . . . ?
S2D Ru1D S3D C16D 92.8(4) . . . . ?
S1D Ru1D S3D C16D 4.0(4) . . . . ?
C2D C3D C4D C5D -1.6(11) . . . . ?
C3D C4D C5D C6D 178.5(7) . . . . ?
C3D C4D C5D C14D 0.1(11) . . . . ?
C4D C5D C6D C7D 175.6(8) . . . . ?
C14D C5D C6D C7D -6.0(11) . . . . ?
C5D C6D C7D C8D 2.5(12) . . . . ?
C6D C7D C8D C9D -177.2(8) . . . . ?
C6D C7D C8D C13D 2.7(11) . . . . ?
C13D C8D C9D C10D 1.1(11) . . . . ?
C7D C8D C9D C10D -178.9(7) . . . . ?
C8D C9D C10D C11D 1.5(12) . . . . ?
C9D C10D C11D N12D -1.3(12) . . . . ?
C10D C11D N12D C13D -1.6(10) . . . . ?
C10D C11D N12D Ru1D 177.6(5) . . . . ?
N21D Ru1D N12D C11D -102.5(6) . . . . ?
N1D Ru1D N12D C11D 173.2(6) . . . . ?
S2D Ru1D N12D C11D 78.6(6) . . . . ?
S1D Ru1D N12D C11D 164.5(14) . . . . ?
S3D Ru1D N12D C11D -9.4(6) . . . . ?
N21D Ru1D N12D C13D 76.8(4) . . . . ?
N1D Ru1D N12D C13D -7.6(4) . . . . ?
S2D Ru1D N12D C13D -102.1(4) . . . . ?
S1D Ru1D N12D C13D -16(2) . . . . ?
S3D Ru1D N12D C13D 169.8(4) . . . . ?
C11D N12D C13D C8D 4.5(9) . . . . ?
Ru1D N12D C13D C8D -174.9(5) . . . . ?
C11D N12D C13D C14D -175.3(6) . . . . ?
Ru1D N12D C13D C14D 5.4(7) . . . . ?
C9D C8D C13D N12D -4.3(10) . . . . ?
C7D C8D C13D N12D 175.8(6) . . . . ?
C9D C8D C13D C14D 175.5(6) . . . . ?
C7D C8D C13D C14D -4.5(10) . . . . ?
C2D N1D C14D C13D 177.8(6) . . . . ?
Ru1D N1D C14D C13D -8.8(7) . . . . ?
C2D N1D C14D C5D -0.6(9) . . . . ?
Ru1D N1D C14D C5D 172.8(5) . . . . ?
N12D C13D C14D N1D 2.4(9) . . . . ?
C8D C13D C14D N1D -177.4(6) . . . . ?
N12D C13D C14D C5D -179.2(6) . . . . ?
C8D C13D C14D C5D 1.0(10) . . . . ?
C4D C5D C14D N1D 1.0(10) . . . . ?
C6D C5D C14D N1D -177.5(6) . . . . ?
C4D C5D C14D C13D -177.4(6) . . . . ?
C6D C5D C14D C13D 4.2(10) . . . . ?
C20D S1D C15D C16D -82.2(10) . . . . ?
Ru1D S1D C15D C16D 26.3(10) . . . . ?
S1D C15D C16D S3D -25.3(14) . . . . ?
C18D S3D C16D C15D 119.4(10) . . . . ?
Ru1D S3D C16D C15D 10.5(10) . . . . ?
C19D S2D C17D C18D 120.7(10) . . . . ?
Ru1D S2D C17D C18D 12.2(10) . . . . ?
S2D C17D C18D S3D -25.1(13) . . . . ?
C16D S3D C18D C17D -85.2(10) . . . . ?
Ru1D S3D C18D C17D 24.4(10) . . . . ?
C17D S2D C19D C20D -78.4(11) . . . . ?
Ru1D S2D C19D C20D 31.9(12) . . . . ?
S2D C19D C20D S1D -31.9(14) . . . . ?
C15D S1D C20D C19D 122.3(10) . . . . ?
Ru1D S1D C20D C19D 14.5(11) . . . . ?
N1D Ru1D N21D C22D -68(3) . . . . ?
N12D Ru1D N21D C22D -147(3) . . . . ?
S2D Ru1D N21D C22D 9(6) . . . . ?
S1D Ru1D N21D C22D 28(3) . . . . ?
S3D Ru1D N21D C22D 117(3) . . . . ?
Ru1D N21D C22D C23D -23(35) . . . . ?
O3LB Cl1L O1LB O4LB -22(8) . . . . ?
O4L Cl1L O1LB O4LB -7(3) . . . . ?
O1L Cl1L O1LB O4LB 112(6) . . . . ?
O2L Cl1L O1LB O4LB -143(6) . . . . ?
O3L Cl1L O1LB O4LB -15(10) . . . . ?
O2LB Cl1L O1LB O4LB -102(7) . . . . ?
O3LB Cl1L O4LB O1LB 161(7) . . . . ?
O4L Cl1L O4LB O1LB 147(15) . . . . ?
O1L Cl1L O4LB O1LB -73(7) . . . . ?
O2L Cl1L O4LB O1LB 41(7) . . . . ?
O3L Cl1L O4LB O1LB 171(7) . . . . ?
O2LB Cl1L O4LB O1LB 74(7) . . . . ?
O16L Cl4L O13M O16M 44(3) . . . . ?
O15M Cl4L O13M O16M 123(5) . . . . ?
O14L Cl4L O13M O16M -73(4) . . . . ?
O13L Cl4L O13M O16M -127(10) . . . . ?
O15L Cl4L O13M O16M 156(2) . . . . ?
O14M Cl4L O13M O16M 50(9) . . . . ?
O16L Cl4L O13M O15M -79(3) . . . . ?
O14L Cl4L O13M O15M 164(2) . . . . ?
O13L Cl4L O13M O15M 110(9) . . . . ?
O15L Cl4L O13M O15M 33(4) . . . . ?
O16M Cl4L O13M O15M -123(5) . . . . ?
O14M Cl4L O13M O15M -72(8) . . . . ?
O16L Cl4L O15M O13M 95(4) . . . . ?
O14L Cl4L O15M O13M -126(7) . . . . ?
O13L Cl4L O15M O13M -27(4) . . . . ?
O15L Cl4L O15M O13M -145(5) . . . . ?
O16M Cl4L O15M O13M 48(5) . . . . ?
O14M Cl4L O15M O13M 144(5) . . . . ?
O16M O13M O15M Cl4L -51(4) . . . . ?
O15M O13M O16M Cl4L 47(4) . . . . ?
O16L Cl4L O16M O13M -117(5) . . . . ?
O15M Cl4L O16M O13M -50(5) . . . . ?
O14L Cl4L O16M O13M 128(5) . . . . ?
O13L Cl4L O16M O13M 22(5) . . . . ?
O15L Cl4L O16M O13M -82(7) . . . . ?
O14M Cl4L O16M O13M -153(5) . . . . ?
O21M Cl6L O23M O24M -111(3) . . . . ?
O22M Cl6L O23M O24M 101.5(18) . . . . ?
O21L Cl6L O23M O24M -157.3(14) . . . . ?
O22L Cl6L O23M O24M 74.9(14) . . . . ?
O24L Cl6L O23M O24M -44.7(16) . . . . ?
O23L Cl6L O23M O24M -173(5) . . . . ?
O21M Cl6L O24M O23M 119(2) . . . . ?
O22M Cl6L O24M O23M -105(2) . . . . ?
O21L Cl6L O24M O23M 144(2) . . . . ?
O22L Cl6L O24M O23M -107.7(16) . . . . ?
O24L Cl6L O24M O23M 115(2) . . . . ?
O23L Cl6L O24M O23M 2.4(17) . . . . ?
