#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:14:30 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178712 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/23/4082394.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_4082394
loop_
_publ_author_name
'Komiyama, Yoko'
'Kuwabara, Junpei'
'Kanbara, Takaki'
_publ_section_title
;
 Deprotonation-Induced Structural Changes in SNS-Pincer Ruthenium
 Complexes with Secondary Thioamide Groups
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              885
_journal_paper_doi               10.1021/om400969p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C63 H58 Cl4 N3 O P2 Ru S2'
_chemical_formula_sum            'C63 H58 Cl4 N3 O P2 Ru S2'
_chemical_formula_weight         1242.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.2170(10)
_cell_angle_beta                 99.2420(10)
_cell_angle_gamma                95.7650(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6927(9)
_cell_length_b                   13.0634(9)
_cell_length_c                   18.0094(13)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.33
_cell_volume                     2884.8(4)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32613
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.6298
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
SADABS V2008/1 (Bruker AXS) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             1254.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.790
_refine_diff_density_min         -1.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12613
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0433P)²+4.3136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                11494
_reflns_number_total             12613
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om400969p_si_001.cif
_cod_data_source_block           kmy424_0m
_cod_database_code               4082394
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.033642(13) 0.138607(12) 0.323445(9) 0.01501(5) Uani 1.0 2 d .
Cl4 Cl -0.59824(8) -0.22491(8) 0.11595(5) 0.0587(3) Uani 1.0 2 d .
Cl7 Cl -0.18556(12) -0.34793(14) 0.37481(10) 0.1409(9) Uani 1.0 2 d .
Cl8 Cl -0.45588(7) -0.06371(6) 0.07526(5) 0.05139(19) Uani 1.0 2 d .
Cl9 Cl -0.02554(6) -0.37947(7) 0.28260(4) 0.04757(18) Uani 1.0 2 d .
S1 S -0.03386(4) -0.04056(4) 0.27823(3) 0.01967(11) Uani 1.0 2 d .
S2 S 0.09773(4) 0.32028(4) 0.33152(3) 0.01987(11) Uani 1.0 2 d .
P1 P -0.14433(4) 0.18439(4) 0.32093(3) 0.01697(11) Uani 1.0 2 d .
P2 P 0.21222(4) 0.09461(4) 0.33037(3) 0.01719(11) Uani 1.0 2 d .
O1 O 0.04907(14) 0.12537(13) 0.48983(9) 0.0266(4) Uani 1.0 2 d .
N1 N 0.01692(14) 0.14186(14) 0.20405(10) 0.0168(4) Uani 1.0 2 d .
N2 N -0.12568(16) -0.11430(15) 0.13083(10) 0.0223(4) Uani 1.0 2 d .
N3 N 0.14273(16) 0.40002(15) 0.20744(11) 0.0228(4) Uani 1.0 2 d .
C1 C 0.04406(17) 0.13205(16) 0.42605(12) 0.0191(4) Uani 1.0 2 d .
C2 C -0.04972(19) 0.05816(18) 0.07443(12) 0.0241(5) Uani 1.0 2 d .
C3 C -0.07019(17) -0.03852(17) 0.18100(12) 0.0187(4) Uani 1.0 2 d .
C4 C 0.10273(17) 0.32352(17) 0.23509(12) 0.0187(4) Uani 1.0 2 d .
C5 C -0.03290(17) 0.05683(17) 0.15235(12) 0.0193(4) Uani 1.0 2 d .
C6 C -0.0139(2) 0.14655(19) 0.04824(13) 0.0276(5) Uani 1.0 2 d .
C7 C 0.0374(2) 0.23290(18) 0.10067(13) 0.0246(5) Uani 1.0 2 d .
C8 C 0.05077(17) 0.22890(17) 0.17832(12) 0.0194(4) Uani 1.0 2 d .
C9 C -0.16294(19) -0.20658(17) 0.15929(13) 0.0240(5) Uani 1.0 2 d .
C10 C -0.23227(18) -0.28893(17) 0.09752(13) 0.0221(5) Uani 1.0 2 d .
C11 C -0.2405(2) -0.28437(19) 0.02024(14) 0.0273(5) Uani 1.0 2 d .
C12 C -0.3029(3) -0.3640(2) -0.03484(14) 0.0323(6) Uani 1.0 2 d .
C13 C -0.3584(2) -0.44753(19) -0.01292(15) 0.0311(6) Uani 1.0 2 d .
C14 C -0.3518(2) -0.45185(19) 0.06371(15) 0.0298(5) Uani 1.0 2 d .
C15 C -0.28885(19) -0.37333(18) 0.11861(14) 0.0254(5) Uani 1.0 2 d .
C16 C 0.19456(19) 0.49624(17) 0.25907(13) 0.0242(5) Uani 1.0 2 d .
C17 C 0.31514(19) 0.49873(18) 0.27090(14) 0.0260(5) Uani 1.0 2 d .
C18 C 0.3743(3) 0.5423(3) 0.22266(16) 0.0368(6) Uani 1.0 2 d .
C19 C 0.4852(3) 0.5412(3) 0.2328(3) 0.0575(10) Uani 1.0 2 d .
C20 C 0.5368(3) 0.4952(3) 0.2901(3) 0.0635(12) Uani 1.0 2 d .
C21 C 0.4780(3) 0.4523(3) 0.3376(3) 0.0564(10) Uani 1.0 2 d .
C22 C 0.3684(3) 0.4544(3) 0.32892(17) 0.0382(6) Uani 1.0 2 d .
C23 C -0.16263(18) 0.28701(17) 0.39856(12) 0.0210(5) Uani 1.0 2 d .
C24 C -0.2658(2) 0.3136(2) 0.40216(14) 0.0291(5) Uani 1.0 2 d .
C25 C -0.2821(3) 0.3900(2) 0.46083(15) 0.0337(6) Uani 1.0 2 d .
C26 C -0.1964(3) 0.44090(19) 0.51612(13) 0.0293(5) Uani 1.0 2 d .
C27 C -0.0944(2) 0.41443(18) 0.51418(13) 0.0257(5) Uani 1.0 2 d .
C28 C -0.07717(19) 0.33824(17) 0.45521(13) 0.0226(5) Uani 1.0 2 d .
C29 C -0.19445(18) 0.23460(18) 0.23502(12) 0.0215(5) Uani 1.0 2 d .
C30 C -0.1774(2) 0.34181(19) 0.23481(14) 0.0283(5) Uani 1.0 2 d .
C31 C -0.2060(3) 0.3798(3) 0.16743(16) 0.0378(6) Uani 1.0 2 d .
C32 C -0.2524(3) 0.3112(3) 0.10033(15) 0.0394(7) Uani 1.0 2 d .
C33 C -0.2690(2) 0.2052(3) 0.09995(14) 0.0323(6) Uani 1.0 2 d .
C34 C -0.23915(19) 0.16628(19) 0.16679(13) 0.0253(5) Uani 1.0 2 d .
C35 C -0.24992(18) 0.08069(17) 0.32701(12) 0.0213(5) Uani 1.0 2 d .
C36 C -0.35415(19) 0.06924(19) 0.28538(14) 0.0264(5) Uani 1.0 2 d .
C37 C -0.4312(2) -0.0099(3) 0.29345(15) 0.0343(6) Uani 1.0 2 d .
C38 C -0.4061(3) -0.0763(3) 0.34411(16) 0.0371(6) Uani 1.0 2 d .
C39 C -0.3034(3) -0.0643(2) 0.38734(15) 0.0339(6) Uani 1.0 2 d .
C40 C -0.22543(19) 0.01326(19) 0.37832(13) 0.0262(5) Uani 1.0 2 d .
C41 C 0.31550(17) 0.16579(17) 0.41023(12) 0.0203(5) Uani 1.0 2 d .
C42 C 0.29826(19) 0.25493(18) 0.45780(13) 0.0231(5) Uani 1.0 2 d .
C43 C 0.3800(2) 0.30756(19) 0.51655(14) 0.0280(5) Uani 1.0 2 d .
C44 C 0.4784(2) 0.2713(2) 0.52892(15) 0.0324(6) Uani 1.0 2 d .
C45 C 0.4962(2) 0.1815(3) 0.48273(17) 0.0383(7) Uani 1.0 2 d .
C46 C 0.41510(19) 0.1291(2) 0.42401(15) 0.0313(6) Uani 1.0 2 d .
C47 C 0.27139(19) 0.11012(19) 0.24634(13) 0.0246(5) Uani 1.0 2 d .
C48 C 0.3547(3) 0.1894(2) 0.24973(16) 0.0354(6) Uani 1.0 2 d .
C49 C 0.3973(3) 0.2014(3) 0.1846(2) 0.0514(9) Uani 1.0 2 d .
C50 C 0.3573(3) 0.1344(3) 0.11658(19) 0.0540(10) Uani 1.0 2 d .
C51 C 0.2736(3) 0.0557(3) 0.11215(15) 0.0463(8) Uani 1.0 2 d .
C52 C 0.2295(3) 0.0433(3) 0.17672(14) 0.0328(6) Uani 1.0 2 d .
C53 C 0.22784(17) -0.03990(16) 0.34282(12) 0.0193(4) Uani 1.0 2 d .
C54 C 0.27925(18) -0.10710(17) 0.29688(13) 0.0234(5) Uani 1.0 2 d .
C55 C 0.2923(2) -0.20663(18) 0.31190(15) 0.0285(5) Uani 1.0 2 d .
C56 C 0.25492(19) -0.23985(18) 0.37303(14) 0.0274(5) Uani 1.0 2 d .
C57 C 0.2052(2) -0.17360(19) 0.41986(14) 0.0273(5) Uani 1.0 2 d .
C58 C 0.1910(2) -0.07448(19) 0.40484(13) 0.0259(5) Uani 1.0 2 d .
C59 C -0.0729(3) -0.2911(2) 0.34894(15) 0.0335(6) Uani 1.0 2 d .
C60 C -0.4646(3) -0.1826(3) 0.1080(2) 0.0484(8) Uani 1.0 2 d .
C61 C 0.0434(5) 0.5452(4) 0.0197(3) 0.101(2) Uani 1.0 2 d .
C62 C 0.0350(5) 0.6240(5) 0.0794(3) 0.0974(17) Uani 1.0 2 d .
C63 C 0.1184(3) 0.7145(4) 0.1165(3) 0.0750(14) Uani 1.0 2 d .
H1 H -0.0851 -0.0006 0.0399 0.0289 Uiso 1.0 2 calc R
H2 H -0.0242 0.1479 -0.0039 0.0331 Uiso 1.0 2 calc R
H3 H 0.0627 0.2932 0.0843 0.0295 Uiso 1.0 2 calc R
H4A H -0.2039 -0.1864 0.1991 0.0288 Uiso 1.0 2 calc R
H5B H -0.1011 -0.2362 0.1820 0.0288 Uiso 1.0 2 calc R
H6 H -0.2042 -0.2279 0.0052 0.0327 Uiso 1.0 2 calc R
H7 H -0.3072 -0.3610 -0.0865 0.0388 Uiso 1.0 2 calc R
H8 H -0.4000 -0.5006 -0.0497 0.0373 Uiso 1.0 2 calc R
H9 H -0.3896 -0.5075 0.0786 0.0357 Uiso 1.0 2 calc R
H10A H 0.1080 0.7385 0.1677 0.0900 Uiso 1.0 2 calc R
H10 H -0.2844 -0.3771 0.1701 0.0305 Uiso 1.0 2 calc R
H11B H 0.1707 0.4996 0.3078 0.0290 Uiso 1.0 2 calc R
H12A H 0.1742 0.5564 0.2375 0.0290 Uiso 1.0 2 calc R
H13 H 0.3398 0.5723 0.1835 0.0441 Uiso 1.0 2 calc R
H14 H 0.5248 0.5716 0.2009 0.0691 Uiso 1.0 2 calc R
H15 H 0.6107 0.4933 0.2963 0.0762 Uiso 1.0 2 calc R
H16 H 0.5124 0.4214 0.3762 0.0677 Uiso 1.0 2 calc R
H17 H 0.3299 0.4260 0.3622 0.0459 Uiso 1.0 2 calc R
H18 H -0.3239 0.2801 0.3651 0.0349 Uiso 1.0 2 calc R
H19 H -0.3510 0.4070 0.4629 0.0404 Uiso 1.0 2 calc R
H20 H -0.2076 0.4930 0.5546 0.0352 Uiso 1.0 2 calc R
H21 H -0.0371 0.4473 0.5522 0.0309 Uiso 1.0 2 calc R
H22 H -0.0080 0.3215 0.4537 0.0271 Uiso 1.0 2 calc R
H23 H -0.1468 0.3879 0.2798 0.0340 Uiso 1.0 2 calc R
H24 H -0.1941 0.4512 0.1674 0.0453 Uiso 1.0 2 calc R
H25 H -0.2722 0.3368 0.0555 0.0473 Uiso 1.0 2 calc R
H26 H -0.3003 0.1595 0.0549 0.0388 Uiso 1.0 2 calc R
H27 H -0.2490 0.0946 0.1660 0.0304 Uiso 1.0 2 calc R
H28 H -0.3724 0.1147 0.2520 0.0317 Uiso 1.0 2 calc R
H29 H -0.5001 -0.0181 0.2645 0.0412 Uiso 1.0 2 calc R
H30 H -0.4580 -0.1290 0.3493 0.0445 Uiso 1.0 2 calc R
H31 H -0.2866 -0.1081 0.4223 0.0407 Uiso 1.0 2 calc R
H32 H 0.2318 0.2796 0.4504 0.0277 Uiso 1.0 2 calc R
H33 H 0.3680 0.3677 0.5477 0.0336 Uiso 1.0 2 calc R
H34 H 0.5328 0.3070 0.5681 0.0389 Uiso 1.0 2 calc R
H35 H 0.5624 0.1564 0.4911 0.0459 Uiso 1.0 2 calc R
H36 H 0.4272 0.0686 0.3933 0.0376 Uiso 1.0 2 calc R
H37 H 0.3822 0.2346 0.2957 0.0425 Uiso 1.0 2 calc R
H38 H 0.4527 0.2547 0.1870 0.0617 Uiso 1.0 2 calc R
H39 H 0.3867 0.1419 0.0733 0.0648 Uiso 1.0 2 calc R
H40 H 0.2466 0.0110 0.0659 0.0555 Uiso 1.0 2 calc R
H41 H 0.1727 -0.0089 0.1736 0.0394 Uiso 1.0 2 calc R
H42 H 0.3051 -0.0852 0.2557 0.0281 Uiso 1.0 2 calc R
H43 H 0.3265 -0.2510 0.2806 0.0342 Uiso 1.0 2 calc R
H44 H 0.2632 -0.3067 0.3826 0.0329 Uiso 1.0 2 calc R
H45 H 0.1811 -0.1955 0.4616 0.0328 Uiso 1.0 2 calc R
H46 H 0.1566 -0.0306 0.4363 0.0311 Uiso 1.0 2 calc R
H47A H -0.0173 -0.2679 0.3939 0.0402 Uiso 1.0 2 calc R
H48B H -0.0897 -0.2304 0.3269 0.0402 Uiso 1.0 2 calc R
H49A H -0.4183 -0.1746 0.1575 0.0580 Uiso 1.0 2 calc R
H50B H -0.4396 -0.2351 0.0728 0.0580 Uiso 1.0 2 calc R
H51A H 0.1060 0.5131 0.0378 0.1211 Uiso 1.0 2 calc R
H52B H 0.0622 0.5806 -0.0207 0.1211 Uiso 1.0 2 calc R
H53A H 0.0187 0.5886 0.1204 0.1168 Uiso 1.0 2 calc R
H54B H -0.0292 0.6543 0.0619 0.1168 Uiso 1.0 2 calc R
H55C H 0.1122 0.7701 0.0877 0.0900 Uiso 1.0 2 calc R
H56B H 0.1887 0.6929 0.1178 0.0900 Uiso 1.0 2 calc R
H63 H -0.1563 0.0203 0.4068 0.0314 Uiso 1.0 2 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
S1 Ru1 S2 163.91(2) yes .
S1 Ru1 P1 91.492(19) yes .
S1 Ru1 P2 89.286(19) yes .
S1 Ru1 N1 82.48(5) yes .
S1 Ru1 C1 95.76(7) yes .
S2 Ru1 P1 88.734(19) yes .
S2 Ru1 P2 90.988(19) yes .
S2 Ru1 N1 81.43(5) yes .
S2 Ru1 C1 100.33(7) yes .
P1 Ru1 P2 178.134(19) yes .
P1 Ru1 N1 89.45(6) yes .
P1 Ru1 C1 89.58(7) yes .
P2 Ru1 N1 92.34(6) yes .
P2 Ru1 C1 88.66(7) yes .
N1 Ru1 C1 177.97(8) yes .
Ru1 S1 C3 99.71(8) yes .
Ru1 S2 C4 100.45(8) yes .
Ru1 P1 C23 116.57(7) yes .
Ru1 P1 C29 112.60(8) yes .
Ru1 P1 C35 117.04(8) yes .
C23 P1 C29 103.21(11) yes .
C23 P1 C35 100.56(11) yes .
C29 P1 C35 105.11(10) yes .
Ru1 P2 C41 117.85(8) yes .
Ru1 P2 C47 114.27(8) yes .
Ru1 P2 C53 115.34(8) yes .
C41 P2 C47 103.40(11) yes .
C41 P2 C53 99.58(10) yes .
C47 P2 C53 104.37(11) yes .
Ru1 N1 C5 119.88(16) yes .
Ru1 N1 C8 121.41(13) yes .
C5 N1 C8 118.65(19) yes .
C3 N2 C9 116.28(19) yes .
C4 N3 C16 119.6(2) yes .
Ru1 C1 O1 178.22(18) yes .
C5 C2 C6 119.97(19) yes .
S1 C3 N2 125.29(19) yes .
S1 C3 C5 118.14(14) yes .
N2 C3 C5 116.6(2) yes .
S2 C4 N3 127.16(16) yes .
S2 C4 C8 116.84(17) yes .
N3 C4 C8 115.9(2) yes .
N1 C5 C2 121.3(2) yes .
N1 C5 C3 118.39(19) yes .
C2 C5 C3 120.31(18) yes .
C2 C6 C7 118.8(3) yes .
C6 C7 C8 119.3(3) yes .
N1 C8 C4 118.79(19) yes .
N1 C8 C7 121.90(18) yes .
C4 C8 C7 119.3(2) yes .
N2 C9 C10 112.75(19) yes .
C9 C10 C11 122.4(2) yes .
C9 C10 C15 118.9(2) yes .
C11 C10 C15 118.7(2) yes .
C10 C11 C12 120.3(3) yes .
C11 C12 C13 120.2(3) yes .
C12 C13 C14 119.8(2) yes .
C13 C14 C15 120.1(3) yes .
C10 C15 C14 120.8(3) yes .
N3 C16 C17 109.9(2) yes .
C16 C17 C18 120.6(3) yes .
C16 C17 C22 120.4(3) yes .
C18 C17 C22 118.9(3) yes .
C17 C18 C19 120.1(3) yes .
C18 C19 C20 120.3(4) yes .
C19 C20 C21 119.4(4) yes .
C20 C21 C22 120.8(4) yes .
C17 C22 C21 120.5(3) yes .
P1 C23 C24 119.17(15) yes .
P1 C23 C28 122.25(19) yes .
C24 C23 C28 118.6(2) yes .
C23 C24 C25 120.3(2) yes .
C24 C25 C26 120.4(3) yes .
C25 C26 C27 120.0(3) yes .
C26 C27 C28 120.0(2) yes .
C23 C28 C27 120.7(3) yes .
P1 C29 C30 119.75(16) yes .
P1 C29 C34 120.66(19) yes .
C30 C29 C34 119.2(3) yes .
C29 C30 C31 120.1(2) yes .
C30 C31 C32 120.1(3) yes .
C31 C32 C33 120.2(3) yes .
C32 C33 C34 120.2(3) yes .
C29 C34 C33 120.2(3) yes .
P1 C35 C36 123.05(19) yes .
P1 C35 C40 118.18(16) yes .
C36 C35 C40 118.7(3) yes .
C35 C36 C37 120.4(3) yes .
C36 C37 C38 120.5(3) yes .
C37 C38 C39 119.8(3) yes .
C38 C39 C40 119.9(3) yes .
C35 C40 C39 120.7(3) yes .
P2 C41 C42 122.47(17) yes .
P2 C41 C46 119.00(17) yes .
C42 C41 C46 118.53(19) yes .
C41 C42 C43 120.3(3) yes .
C42 C43 C44 120.6(3) yes .
C43 C44 C45 119.8(3) yes .
C44 C45 C46 119.8(3) yes .
C41 C46 C45 121.0(3) yes .
P2 C47 C48 121.11(18) yes .
P2 C47 C52 119.3(2) yes .
C48 C47 C52 119.5(3) yes .
C47 C48 C49 120.3(3) yes .
C48 C49 C50 120.1(4) yes .
C49 C50 C51 120.3(4) yes .
C50 C51 C52 120.3(3) yes .
C47 C52 C51 119.5(3) yes .
P2 C53 C54 123.84(19) yes .
P2 C53 C58 117.64(17) yes .
C54 C53 C58 118.4(3) yes .
C53 C54 C55 120.6(3) yes .
C54 C55 C56 120.3(3) yes .
C55 C56 C57 119.9(3) yes .
C56 C57 C58 120.2(3) yes .
C53 C58 C57 120.6(3) yes .
Cl7 C59 Cl9 110.72(16) yes .
Cl4 C60 Cl8 111.1(2) yes .
C61 C61 C62 126.4(6) yes 2_565
C61 C62 C63 126.6(6) yes .
C5 C2 H1 120.013 no .
C6 C2 H1 120.016 no .
C2 C6 H2 120.577 no .
C7 C6 H2 120.584 no .
C6 C7 H3 120.332 no .
C8 C7 H3 120.345 no .
N2 C9 H4A 109.044 no .
N2 C9 H5B 109.040 no .
C10 C9 H4A 109.036 no .
C10 C9 H5B 109.042 no .
H4A C9 H5B 107.806 no .
C10 C11 H6 119.842 no .
C12 C11 H6 119.838 no .
C11 C12 H7 119.896 no .
C13 C12 H7 119.883 no .
C12 C13 H8 120.118 no .
C14 C13 H8 120.109 no .
C13 C14 H9 119.922 no .
C15 C14 H9 119.934 no .
C10 C15 H10 119.599 no .
C14 C15 H10 119.595 no .
N3 C16 H11B 109.676 no .
N3 C16 H12A 109.679 no .
C17 C16 H11B 109.677 no .
C17 C16 H12A 109.671 no .
H11B C16 H12A 108.183 no .
C17 C18 H13 119.967 no .
C19 C18 H13 119.963 no .
C18 C19 H14 119.855 no .
C20 C19 H14 119.850 no .
C19 C20 H15 120.310 no .
C21 C20 H15 120.314 no .
C20 C21 H16 119.585 no .
C22 C21 H16 119.578 no .
C17 C22 H17 119.749 no .
C21 C22 H17 119.749 no .
C23 C24 H18 119.839 no .
C25 C24 H18 119.838 no .
C24 C25 H19 119.774 no .
C26 C25 H19 119.786 no .
C25 C26 H20 119.992 no .
C27 C26 H20 120.000 no .
C26 C27 H21 120.020 no .
C28 C27 H21 120.014 no .
C23 C28 H22 119.669 no .
C27 C28 H22 119.664 no .
C29 C30 H23 119.937 no .
C31 C30 H23 119.947 no .
C30 C31 H24 119.951 no .
C32 C31 H24 119.955 no .
C31 C32 H25 119.918 no .
C33 C32 H25 119.918 no .
C32 C33 H26 119.900 no .
C34 C33 H26 119.923 no .
C29 C34 H27 119.881 no .
C33 C34 H27 119.893 no .
C35 C36 H28 119.822 no .
C37 C36 H28 119.825 no .
C36 C37 H29 119.765 no .
C38 C37 H29 119.764 no .
C37 C38 H30 120.071 no .
C39 C38 H30 120.079 no .
C38 C39 H31 120.045 no .
C40 C39 H31 120.056 no .
C35 C40 H63 119.660 no .
C39 C40 H63 119.660 no .
C41 C42 H32 119.841 no .
C43 C42 H32 119.844 no .
C42 C43 H33 119.726 no .
C44 C43 H33 119.708 no .
C43 C44 H34 120.108 no .
C45 C44 H34 120.116 no .
C44 C45 H35 120.113 no .
C46 C45 H35 120.116 no .
C41 C46 H36 119.485 no .
C45 C46 H36 119.492 no .
C47 C48 H37 119.869 no .
C49 C48 H37 119.880 no .
C48 C49 H38 119.975 no .
C50 C49 H38 119.968 no .
C49 C50 H39 119.837 no .
C51 C50 H39 119.829 no .
C50 C51 H40 119.860 no .
C52 C51 H40 119.871 no .
C47 C52 H41 120.231 no .
C51 C52 H41 120.229 no .
C53 C54 H42 119.694 no .
C55 C54 H42 119.691 no .
C54 C55 H43 119.864 no .
C56 C55 H43 119.857 no .
C55 C56 H44 120.075 no .
C57 C56 H44 120.074 no .
C56 C57 H45 119.911 no .
C58 C57 H45 119.895 no .
C53 C58 H46 119.689 no .
C57 C58 H46 119.678 no .
Cl7 C59 H47A 109.494 no .
Cl7 C59 H48B 109.500 no .
Cl9 C59 H47A 109.505 no .
Cl9 C59 H48B 109.504 no .
H47A C59 H48B 108.073 no .
Cl4 C60 H49A 109.412 no .
Cl4 C60 H50B 109.419 no .
Cl8 C60 H49A 109.413 no .
Cl8 C60 H50B 109.411 no .
H49A C60 H50B 108.023 no .
C61 C61 H51A 105.729 no 2_565
C61 C61 H52B 105.719 no 2_565
C62 C61 H51A 105.730 no .
C62 C61 H52B 105.722 no .
H51A C61 H52B 106.162 no .
C61 C62 H53A 105.658 no .
C61 C62 H54B 105.664 no .
C63 C62 H53A 105.681 no .
C63 C62 H54B 105.675 no .
H53A C62 H54B 106.137 no .
C62 C63 H10A 109.467 no .
C62 C63 H55C 109.475 no .
C62 C63 H56B 109.472 no .
H10A C63 H55C 109.471 no .
H10A C63 H56B 109.468 no .
H55C C63 H56B 109.474 no .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru1 S1 2.3744(6) yes .
Ru1 S2 2.4039(6) yes .
Ru1 P1 2.3895(6) yes .
Ru1 P2 2.3827(6) yes .
Ru1 N1 2.1342(19) yes .
Ru1 C1 1.848(3) yes .
Cl4 C60 1.766(4) yes .
Cl7 C59 1.710(4) yes .
Cl8 C60 1.747(4) yes .
Cl9 C59 1.746(3) yes .
S1 C3 1.743(3) yes .
S2 C4 1.755(3) yes .
P1 C23 1.836(3) yes .
P1 C29 1.822(3) yes .
P1 C35 1.837(3) yes .
P2 C41 1.8365(19) yes .
P2 C47 1.824(3) yes .
P2 C53 1.833(3) yes .
O1 C1 1.158(3) yes .
N1 C5 1.356(3) yes .
N1 C8 1.352(3) yes .
N2 C3 1.289(3) yes .
N2 C9 1.449(4) yes .
N3 C4 1.282(4) yes .
N3 C16 1.463(3) yes .
C2 C5 1.388(3) yes .
C2 C6 1.378(4) yes .
C3 C5 1.486(4) yes .
C4 C8 1.491(3) yes .
C6 C7 1.379(3) yes .
C7 C8 1.391(4) yes .
C9 C10 1.510(3) yes .
C10 C11 1.390(4) yes .
C10 C15 1.392(4) yes .
C11 C12 1.395(3) yes .
C12 C13 1.384(4) yes .
C13 C14 1.380(4) yes .
C14 C15 1.387(3) yes .
C16 C17 1.507(4) yes .
C17 C18 1.387(5) yes .
C17 C22 1.389(4) yes .
C18 C19 1.392(5) yes .
C19 C20 1.385(6) yes .
C20 C21 1.371(6) yes .
C21 C22 1.378(5) yes .
C23 C24 1.397(4) yes .
C23 C28 1.395(3) yes .
C24 C25 1.389(4) yes .
C25 C26 1.383(4) yes .
C26 C27 1.377(4) yes .
C27 C28 1.395(4) yes .
C29 C30 1.396(4) yes .
C29 C34 1.397(3) yes .
C30 C31 1.392(4) yes .
C31 C32 1.388(4) yes .
C32 C33 1.379(5) yes .
C33 C34 1.392(4) yes .
C35 C36 1.393(3) yes .
C35 C40 1.396(4) yes .
C36 C37 1.392(4) yes .
C37 C38 1.379(5) yes .
C38 C39 1.387(4) yes .
C39 C40 1.391(4) yes .
C41 C42 1.389(4) yes .
C41 C46 1.396(4) yes .
C42 C43 1.393(3) yes .
C43 C44 1.378(4) yes .
C44 C45 1.386(4) yes .
C45 C46 1.387(4) yes .
C47 C48 1.391(4) yes .
C47 C52 1.399(3) yes .
C48 C49 1.392(5) yes .
C49 C50 1.375(5) yes .
C50 C51 1.385(5) yes .
C51 C52 1.393(5) yes .
C53 C54 1.392(4) yes .
C53 C58 1.399(4) yes .
C54 C55 1.390(4) yes .
C55 C56 1.380(4) yes .
C56 C57 1.381(4) yes .
C57 C58 1.388(4) yes .
C61 C61 1.527(8) yes 2_565
C61 C62 1.391(8) yes .
C62 C63 1.494(7) yes .
C2 H1 0.930 no .
C6 H2 0.930 no .
C7 H3 0.930 no .
C9 H4A 0.970 no .
C9 H5B 0.970 no .
C11 H6 0.930 no .
C12 H7 0.930 no .
C13 H8 0.930 no .
C14 H9 0.930 no .
C15 H10 0.930 no .
C16 H11B 0.970 no .
C16 H12A 0.970 no .
C18 H13 0.930 no .
C19 H14 0.930 no .
C20 H15 0.930 no .
C21 H16 0.930 no .
C22 H17 0.930 no .
C24 H18 0.930 no .
C25 H19 0.930 no .
C26 H20 0.930 no .
C27 H21 0.930 no .
C28 H22 0.930 no .
C30 H23 0.930 no .
C31 H24 0.930 no .
C32 H25 0.930 no .
C33 H26 0.930 no .
C34 H27 0.930 no .
C36 H28 0.930 no .
C37 H29 0.930 no .
C38 H30 0.930 no .
C39 H31 0.930 no .
C40 H63 0.930 no .
C42 H32 0.930 no .
C43 H33 0.930 no .
C44 H34 0.930 no .
C45 H35 0.930 no .
C46 H36 0.930 no .
C48 H37 0.930 no .
C49 H38 0.930 no .
C50 H39 0.930 no .
C51 H40 0.930 no .
C52 H41 0.930 no .
C54 H42 0.930 no .
C55 H43 0.930 no .
C56 H44 0.930 no .
C57 H45 0.930 no .
C58 H46 0.930 no .
C59 H47A 0.970 no .
C59 H48B 0.970 no .
C60 H49A 0.970 no .
C60 H50B 0.970 no .
C61 H51A 0.970 no .
C61 H52B 0.970 no .
C62 H53A 0.970 no .
C62 H54B 0.970 no .
C63 H10A 0.960 no .
C63 H55C 0.960 no .
C63 H56B 0.960 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S1 C9 2.941(2) no .
S1 C35 3.464(3) no .
S1 C40 3.317(3) no .
S1 C53 3.337(3) no .
S1 C58 3.468(3) no .
S2 C16 3.067(3) no .
S2 C28 3.387(3) no .
S2 C42 3.403(3) no .
O1 C28 3.438(3) no .
O1 C58 3.599(4) no .
N1 N2 3.580(3) no .
N1 N3 3.570(3) no .
N1 C6 2.782(3) no .
N1 C29 3.145(3) no .
N1 C34 3.270(3) no .
N1 C47 3.281(3) no .
N1 C52 3.179(4) no .
N2 C2 2.766(4) no .
N2 C11 2.833(3) no .
N3 C7 2.738(3) no .
N3 C18 3.263(4) no .
N3 C22 3.252(4) no .
C1 C23 3.492(4) no .
C1 C28 3.246(4) no .
C1 C40 3.523(3) no .
C1 C41 3.492(4) no .
C1 C42 3.374(3) no .
C1 C58 3.437(4) no .
C2 C8 2.725(3) no .
C2 C33 3.584(4) no .
C2 C34 3.429(4) no .
C4 C17 3.264(3) no .
C4 C30 3.586(4) no .
C5 C7 2.737(4) no .
C5 C29 3.556(4) no .
C5 C34 3.133(4) no .
C5 C52 3.316(4) no .
C8 C29 3.432(4) no .
C8 C30 3.594(4) no .
C8 C47 3.483(4) no .
C8 C52 3.483(4) no .
C10 C13 2.793(3) no .
C11 C14 2.771(4) no .
C12 C15 2.764(4) no .
C17 C20 2.785(5) no .
C18 C21 2.759(5) no .
C19 C22 2.756(6) no .
C22 C48 3.503(4) no .
C23 C26 2.794(4) no .
C23 C30 3.126(4) no .
C23 C40 3.532(4) no .
C24 C27 2.775(3) no .
C24 C29 3.319(4) no .
C24 C30 3.440(4) no .
C24 C35 3.166(4) no .
C24 C36 3.499(4) no .
C25 C28 2.765(4) no .
C29 C32 2.789(4) no .
C29 C36 3.152(4) no .
C30 C33 2.779(4) no .
C31 C34 2.776(4) no .
C34 C35 3.275(4) no .
C34 C36 3.130(4) no .
C35 C38 2.795(4) no .
C36 C39 2.776(4) no .
C37 C40 2.768(4) no .
C41 C44 2.795(3) no .
C41 C48 3.068(4) no .
C41 C58 3.349(4) no .
C42 C45 2.774(4) no .
C43 C46 2.759(4) no .
C46 C47 3.377(4) no .
C46 C48 3.346(4) no .
C46 C53 3.075(3) no .
C47 C50 2.782(5) no .
C47 C54 3.122(4) no .
C48 C51 2.772(4) no .
C49 C52 2.782(5) no .
C52 C53 3.345(4) no .
C52 C54 3.181(4) no .
C53 C56 2.795(4) no .
C54 C57 2.769(4) no .
C55 C58 2.766(4) no .
Cl7 O1 3.572(3) no 2_556
Cl7 C43 3.417(4) no 2_556
Cl8 Cl8 3.4955(13) no 2_455
Cl9 C16 3.419(3) no 1_545
O1 Cl7 3.572(3) no 2_556
O1 O1 3.482(3) no 2_556
O1 C59 3.284(3) no 2_556
C2 C2 3.355(4) no 2_555
C2 C6 3.435(4) no 2_555
C6 C2 3.435(4) no 2_555
C10 C60 3.403(5) no .
C14 C31 3.574(4) no 1_545
C14 C32 3.575(5) no 1_545
C15 C60 3.515(5) no .
C16 Cl9 3.419(3) no 1_565
C27 C27 3.269(4) no 2_566
C31 C14 3.574(4) no 1_565
C32 C14 3.575(5) no 1_565
C43 Cl7 3.417(4) no 2_556
C59 O1 3.284(3) no 2_556
C60 C10 3.403(5) no .
C60 C15 3.515(5) no .
Ru1 H22 3.2157 no .
Ru1 H32 3.2891 no .
Ru1 H46 3.5451 no .
Ru1 H63 3.4072 no .
S1 H4A 2.7630 no .
S1 H5B 2.8170 no .
S1 H41 3.4957 no .
S1 H46 3.4020 no .
S1 H63 3.0363 no .
S2 H11B 2.5576 no .
S2 H17 3.0510 no .
S2 H22 2.7533 no .
S2 H23 3.3423 no .
S2 H32 2.6716 no .
P1 H18 2.8674 no .
P1 H22 2.9313 no .
P1 H23 2.8743 no .
P1 H27 2.8937 no .
P1 H28 2.9496 no .
P1 H63 2.8423 no .
P2 H32 2.9335 no .
P2 H36 2.8574 no .
P2 H37 2.8970 no .
P2 H41 2.8707 no .
P2 H42 2.9612 no .
P2 H46 2.8309 no .
O1 H22 2.8750 no .
O1 H32 3.1611 no .
O1 H46 2.7013 no .
O1 H63 2.8790 no .
N1 H1 3.2250 no .
N1 H3 3.2304 no .
N1 H27 3.3084 no .
N1 H41 2.9798 no .
N2 H1 2.4596 no .
N2 H6 2.4938 no .
N2 H27 3.3043 no .
N3 H3 2.4286 no .
N3 H13 3.3215 no .
N3 H17 3.3062 no .
C1 H22 2.6163 no .
C1 H32 2.8385 no .
C1 H46 2.6910 no .
C1 H63 2.7437 no .
C2 H3 3.2184 no .
C2 H26 3.5533 no .
C2 H27 3.2671 no .
C2 H41 3.3629 no .
C3 H1 2.6467 no .
C3 H4A 2.5374 no .
C3 H5B 2.5764 no .
C3 H27 2.9987 no .
C3 H41 3.0960 no .
C4 H3 2.6386 no .
C4 H11B 2.4551 no .
C4 H12A 3.0772 no .
C4 H17 3.3859 no .
C4 H23 3.5393 no .
C5 H2 3.2389 no .
C5 H27 2.8768 no .
C5 H41 2.8166 no .
C7 H1 3.2167 no .
C8 H2 3.2364 no .
C9 H6 2.7037 no .
C9 H10 2.6314 no .
C10 H7 3.2526 no .
C10 H9 3.2532 no .
C11 H4A 3.2108 no .
C11 H5B 3.0888 no .
C11 H8 3.2487 no .
C11 H10 3.2343 no .
C12 H9 3.2301 no .
C13 H6 3.2456 no .
C13 H10 3.2336 no .
C14 H7 3.2293 no .
C15 H4A 2.6577 no .
C15 H5B 2.7931 no .
C15 H6 3.2361 no .
C15 H8 3.2377 no .
C16 H13 2.6660 no .
C16 H17 2.6605 no .
C17 H14 3.2449 no .
C17 H16 3.2377 no .
C18 H11B 3.2557 no .
C18 H12A 2.6171 no .
C18 H15 3.2482 no .
C18 H17 3.2319 no .
C19 H16 3.2182 no .
C20 H13 3.2451 no .
C20 H17 3.2246 no .
C20 H38 3.3578 no .
C21 H14 3.2177 no .
C21 H37 2.9088 no .
C21 H38 3.3814 no .
C22 H11B 2.6183 no .
C22 H12A 3.2586 no .
C22 H13 3.2334 no .
C22 H15 3.2289 no .
C22 H37 2.8669 no .
C23 H19 3.2531 no .
C23 H21 3.2609 no .
C23 H23 2.7099 no .
C23 H63 3.5193 no .
C24 H20 3.2429 no .
C24 H22 3.2413 no .
C24 H23 3.0888 no .
C24 H28 3.4295 no .
C25 H21 3.2289 no .
C26 H18 3.2412 no .
C26 H22 3.2355 no .
C27 H19 3.2267 no .
C28 H18 3.2420 no .
C28 H20 3.2401 no .
C28 H23 3.3259 no .
C29 H18 3.0860 no .
C29 H24 3.2546 no .
C29 H26 3.2563 no .
C29 H28 2.7037 no .
C30 H18 3.3642 no .
C30 H25 3.2475 no .
C30 H27 3.2495 no .
C31 H26 3.2370 no .
C32 H23 3.2472 no .
C32 H27 3.2387 no .
C33 H24 3.2359 no .
C33 H28 3.5348 no .
C34 H23 3.2501 no .
C34 H25 3.2409 no .
C34 H28 2.5697 no .
C35 H18 2.8739 no .
C35 H27 2.9358 no .
C35 H29 3.2522 no .
C35 H31 3.2596 no .
C36 H18 2.8523 no .
C36 H27 2.7520 no .
C36 H30 3.2442 no .
C36 H63 3.2403 no .
C37 H31 3.2332 no .
C38 H28 3.2409 no .
C38 H63 3.2419 no .
C39 H29 3.2328 no .
C40 H28 3.2417 no .
C40 H30 3.2449 no .
C41 H33 3.2489 no .
C41 H35 3.2591 no .
C41 H37 2.6037 no .
C41 H46 3.2437 no .
C42 H17 3.0650 no .
C42 H34 3.2450 no .
C42 H36 3.2336 no .
C42 H37 3.2456 no .
C43 H17 3.3964 no .
C43 H35 3.2306 no .
C44 H32 3.2412 no .
C44 H36 3.2354 no .
C45 H33 3.2295 no .
C46 H32 3.2365 no .
C46 H34 3.2391 no .
C46 H37 2.8701 no .
C47 H36 3.1950 no .
C47 H38 3.2510 no .
C47 H40 3.2526 no .
C47 H42 2.6567 no .
C48 H17 3.4851 no .
C48 H36 3.2953 no .
C48 H39 3.2360 no .
C48 H41 3.2514 no .
C49 H40 3.2309 no .
C50 H37 3.2339 no .
C50 H41 3.2484 no .
C51 H38 3.2329 no .
C51 H42 3.4027 no .
C52 H37 3.2506 no .
C52 H39 3.2472 no .
C52 H42 2.5331 no .
C53 H36 2.7148 no .
C53 H41 3.1162 no .
C53 H43 3.2528 no .
C53 H45 3.2582 no .
C54 H36 2.9368 no .
C54 H41 2.9495 no .
C54 H44 3.2420 no .
C54 H46 3.2388 no .
C55 H45 3.2284 no .
C56 H42 3.2384 no .
C56 H46 3.2358 no .
C57 H43 3.2280 no .
C58 H36 3.4248 no .
C58 H42 3.2399 no .
C58 H44 3.2390 no .
C61 H10A 3.2990 no .
C61 H53A 2.7775 no 2_565
C61 H54B 2.7531 no 2_565
C61 H55C 2.9806 no .
C61 H56B 2.7191 no .
C62 H51A 2.7920 no 2_565
C62 H52B 2.7920 no 2_565
C63 H51A 2.7576 no .
C63 H52B 2.7335 no .
H1 H2 2.3167 no .
H1 H6 3.1141 no .
H1 H27 3.4870 no .
H2 H3 2.3219 no .
H4A H6 3.4465 no .
H4A H10 2.5350 no .
H5B H6 3.2646 no .
H5B H10 2.7748 no .
H6 H7 2.3211 no .
H7 H8 2.3138 no .
H8 H9 2.3101 no .
H9 H10 2.3108 no .
H10A H51A 3.4504 no .
H10A H53A 2.1337 no .
H10A H54B 2.3973 no .
H11B H13 3.5121 no .
H11B H17 2.4540 no .
H12A H13 2.4572 no .
H12A H17 3.5102 no .
H13 H14 2.3192 no .
H14 H15 2.3169 no .
H15 H16 2.2993 no .
H16 H17 2.2981 no .
H16 H37 2.8423 no .
H17 H32 2.9766 no .
H17 H33 3.5143 no .
H17 H37 2.7844 no .
H18 H19 2.3130 no .
H18 H23 3.2500 no .
H18 H28 2.6667 no .
H19 H20 2.3094 no .
H20 H21 2.3069 no .
H21 H22 2.3207 no .
H22 H32 3.1542 no .
H23 H24 2.3207 no .
H24 H25 2.3168 no .
H25 H26 2.3061 no .
H26 H27 2.3200 no .
H27 H28 2.3772 no .
H28 H29 2.3161 no .
H29 H30 2.3069 no .
H30 H31 2.3192 no .
H31 H63 2.3171 no .
H32 H33 2.3167 no .
H33 H34 2.3052 no .
H34 H35 2.3193 no .
H35 H36 2.3114 no .
H36 H37 3.0439 no .
H36 H42 3.0215 no .
H37 H38 2.3202 no .
H38 H39 2.3021 no .
H39 H40 2.3110 no .
H40 H41 2.3247 no .
H41 H42 2.4525 no .
H42 H43 2.3141 no .
H43 H44 2.3094 no .
H44 H45 2.3105 no .
H45 H46 2.3118 no .
H51A H51A 2.7748 no 2_565
H51A H52B 2.3008 no 2_565
H51A H53A 2.1671 no .
H51A H53A 3.0507 no 2_565
H51A H54B 2.6753 no .
H51A H54B 2.5906 no 2_565
H51A H55C 3.3234 no .
H51A H56B 2.5750 no .
H52B H52B 2.7748 no 2_565
H52B H53A 2.6753 no .
H52B H53A 2.6165 no 2_565
H52B H54B 2.1933 no .
H52B H54B 3.0096 no 2_565
H52B H55C 2.8432 no .
H52B H56B 2.8326 no .
H53A H55C 2.7351 no .
H53A H56B 2.4444 no .
H54B H55C 2.1641 no .
H54B H56B 2.7528 no .
Cl4 H8 3.5904 no 2_445
Cl4 H13 3.1690 no 1_445
Cl4 H25 3.2892 no 2_455
Cl4 H26 3.4130 no 2_455
Cl4 H29 3.4564 no .
Cl4 H42 3.3382 no 1_455
Cl4 H43 3.3160 no 1_455
Cl4 H56B 2.8150 no 1_445
Cl7 H15 3.1297 no 1_445
Cl7 H21 3.3903 no 2_556
Cl7 H22 3.5702 no 2_556
Cl7 H31 3.5349 no .
Cl7 H32 3.2942 no 2_556
Cl7 H33 2.9003 no 2_556
Cl8 H26 3.4577 no .
Cl8 H26 3.5487 no 2_455
Cl8 H27 3.2078 no .
Cl8 H28 3.5682 no .
Cl8 H29 3.5090 no .
Cl8 H39 3.5062 no 1_455
Cl8 H39 3.0063 no 2_555
Cl9 H5B 2.9319 no .
Cl9 H10A 3.3401 no 1_545
Cl9 H10 3.5779 no .
Cl9 H11B 3.0922 no 1_545
Cl9 H12A 2.9434 no 1_545
Cl9 H21 3.2404 no 2_556
Cl9 H23 3.2542 no 1_545
Cl9 H24 3.1513 no 1_545
Cl9 H53A 3.0335 no 1_545
S1 H48B 2.8214 no .
S2 H20 2.9821 no 2_566
O1 H31 3.2197 no 2_556
O1 H45 3.3524 no 2_556
O1 H46 3.3333 no 2_556
O1 H47A 2.6803 no 2_556
O1 H48B 3.3024 no 2_556
O1 H63 3.1279 no 2_556
N2 H2 3.2066 no 2_555
N2 H54B 3.4934 no 1_545
N3 H7 3.2689 no 2_555
N3 H51A 3.5862 no .
N3 H53A 3.4968 no .
C1 H47A 3.5222 no 2_556
C2 H1 2.9378 no 2_555
C2 H2 3.0882 no 2_555
C2 H40 3.1988 no 2_555
C6 H1 2.8092 no 2_555
C6 H6 3.2115 no 2_555
C6 H40 3.5573 no 2_555
C6 H54B 3.5663 no 2_565
C6 H55C 2.9803 no 2_565
C7 H6 3.0673 no 2_555
C7 H52B 3.2807 no 2_565
C7 H54B 3.4745 no 2_565
C9 H10A 3.5679 no 1_545
C9 H48B 3.0866 no .
C9 H49A 3.3056 no .
C9 H50B 3.5628 no .
C9 H54B 3.1324 no 1_545
C10 H49A 3.1602 no .
C10 H50B 2.7779 no .
C10 H54B 2.8926 no 1_545
C11 H3 3.1617 no 2_555
C11 H39 3.2315 no 2_555
C11 H50B 2.9324 no .
C11 H54B 2.8942 no 1_545
C12 H3 3.3931 no 2_555
C12 H13 3.4347 no 2_555
C12 H39 3.3258 no 2_555
C12 H50B 3.1982 no .
C12 H51A 3.3208 no 2_555
C12 H54B 3.5945 no 1_545
C13 H8 3.4747 no 2_445
C13 H9 3.1871 no 2_445
C13 H13 3.2950 no 2_555
C13 H25 3.4568 no 1_545
C13 H50B 3.2959 no .
C13 H51A 3.4765 no 2_555
C14 H8 3.1105 no 2_445
C14 H14 3.1222 no 1_445
C14 H24 3.0272 no 1_545
C14 H25 3.0233 no 1_545
C14 H50B 3.1360 no .
C15 H14 3.0716 no 1_445
C15 H24 2.8868 no 1_545
C15 H49A 3.2521 no .
C15 H50B 2.8760 no .
C16 H20 3.3124 no 2_566
C16 H43 3.4821 no 1_565
C16 H44 3.0709 no 1_565
C16 H53A 3.5197 no .
C17 H7 3.4960 no 2_555
C17 H43 3.2331 no 1_565
C17 H44 3.1732 no 1_565
C18 H7 3.0680 no 2_555
C18 H8 3.1501 no 2_555
C18 H43 2.8949 no 1_565
C19 H7 3.5524 no 2_555
C19 H8 3.2402 no 2_555
C19 H9 3.4196 no 1_665
C19 H10 3.4324 no 1_665
C20 H33 3.1557 no 2_666
C21 H18 3.5679 no 1_655
C21 H19 3.0443 no 1_655
C21 H33 3.1368 no 2_666
C21 H34 3.3521 no 2_666
C22 H20 3.1992 no 2_566
C22 H34 3.3675 no 2_666
C22 H44 3.5698 no 1_565
C23 H45 2.9876 no 2_556
C24 H15 3.5802 no 1_455
C24 H16 3.2726 no 1_455
C24 H35 3.5801 no 1_455
C24 H45 3.2029 no 2_556
C25 H15 3.5797 no 1_455
C25 H16 2.9042 no 1_455
C25 H33 3.4687 no 2_566
C25 H34 3.4716 no 1_455
C25 H44 3.1632 no 2_556
C25 H45 3.3569 no 2_556
C26 H11B 3.0967 no 2_566
C26 H17 3.3565 no 2_566
C26 H44 2.8877 no 2_556
C26 H45 3.3153 no 2_556
C27 H11B 3.5403 no 2_566
C27 H21 2.8643 no 2_566
C27 H22 3.4852 no 2_566
C27 H44 3.3959 no 2_556
C27 H45 3.0828 no 2_556
C27 H47A 3.0368 no 2_556
C28 H21 3.0553 no 2_566
C28 H45 2.9153 no 2_556
C28 H47A 3.1047 no 2_556
C31 H9 3.2256 no 1_565
C31 H10 3.4175 no 1_565
C31 H52B 3.5180 no 2_565
C32 H9 3.1151 no 1_565
C32 H52B 3.3095 no 2_565
C36 H49A 3.5552 no .
C37 H36 2.8871 no 1_455
C37 H42 3.3210 no 1_455
C37 H49A 3.0266 no .
C38 H36 3.1171 no 1_455
C38 H49A 3.3728 no .
C39 H46 3.3867 no 2_556
C40 H45 3.3623 no 2_556
C40 H46 3.2774 no 2_556
C41 H31 3.2905 no 2_556
C42 H31 3.1205 no 2_556
C43 H31 3.1821 no 2_556
C44 H19 3.1574 no 1_655
C44 H30 3.1187 no 2_556
C44 H31 3.3896 no 2_556
C44 H44 3.3593 no 2_656
C45 H19 3.4608 no 1_655
C45 H30 3.3057 no 2_556
C45 H31 3.5210 no 2_556
C46 H29 3.5708 no 1_655
C46 H31 3.4640 no 2_556
C47 H29 3.4889 no 1_655
C48 H29 3.4480 no 1_655
C49 H7 3.1283 no 2_555
C49 H28 3.3574 no 1_655
C50 H6 3.1699 no 2_555
C50 H7 3.2008 no 2_555
C51 H1 3.2646 no 2_555
C51 H6 3.4097 no 2_555
C54 H10A 3.1931 no 1_545
C54 H29 3.1027 no 1_655
C54 H30 3.3714 no 1_655
C55 H10A 3.1380 no 1_545
C55 H12A 3.2743 no 1_545
C55 H13 3.5652 no 1_545
C55 H30 3.1586 no 1_655
C55 H34 3.3568 no 2_656
C55 H56B 3.5182 no 1_545
C56 H11B 3.4187 no 1_545
C56 H12A 3.2652 no 1_545
C56 H34 3.0018 no 2_656
C56 H35 3.0612 no 2_656
C56 H47A 3.5249 no .
C57 H35 3.0921 no 2_656
C57 H47A 2.8989 no .
C58 H31 3.5610 no 2_556
C58 H47A 3.4270 no .
C58 H63 3.4613 no 2_556
C59 H4A 3.4811 no .
C59 H5B 3.1755 no .
C59 H21 3.1974 no 2_556
C59 H45 3.5142 no .
C60 H4A 3.4581 no .
C60 H29 3.3805 no .
C61 H3 3.2869 no 2_565
C62 H2 3.4737 no 2_565
C62 H3 3.3935 no 2_565
C62 H5B 3.2100 no 1_565
C62 H12A 3.3932 no .
C63 H2 3.0975 no 2_565
C63 H5B 3.2779 no 1_565
C63 H12A 3.2798 no .
C63 H41 3.5596 no 1_565
C63 H43 3.5697 no 1_565
H1 C2 2.9378 no 2_555
H1 C6 2.8092 no 2_555
H1 C51 3.2646 no 2_555
H1 H1 2.7812 no 2_555
H1 H2 2.5452 no 2_555
H1 H40 2.5408 no 2_555
H2 N2 3.2066 no 2_555
H2 C2 3.0882 no 2_555
H2 C62 3.4737 no 2_565
H2 C63 3.0975 no 2_565
H2 H1 2.5452 no 2_555
H2 H6 2.9863 no 2_555
H2 H10A 3.5704 no 2_565
H2 H40 3.2545 no 2_555
H2 H41 3.4460 no 2_555
H2 H52B 3.5939 no 2_565
H2 H54B 2.9943 no 2_565
H2 H55C 2.2114 no 2_565
H3 C11 3.1617 no 2_555
H3 C12 3.3931 no 2_555
H3 C61 3.2869 no 2_565
H3 C62 3.3935 no 2_565
H3 H6 2.7102 no 2_555
H3 H7 3.1332 no 2_555
H3 H51A 3.1395 no .
H3 H52B 2.6625 no 2_565
H3 H54B 2.8043 no 2_565
H3 H55C 3.4365 no 2_565
H4A C59 3.4811 no .
H4A C60 3.4581 no .
H4A H48B 2.6921 no .
H4A H49A 2.7310 no .
H4A H50B 3.3911 no .
H5B Cl9 2.9319 no .
H5B C59 3.1755 no .
H5B C62 3.2100 no 1_545
H5B C63 3.2779 no 1_545
H5B H10A 2.7551 no 1_545
H5B H48B 2.5789 no .
H5B H53A 3.0338 no 1_545
H5B H54B 2.7303 no 1_545
H5B H55C 3.4195 no 1_545
H6 C6 3.2115 no 2_555
H6 C7 3.0673 no 2_555
H6 C50 3.1699 no 2_555
H6 C51 3.4097 no 2_555
H6 H2 2.9863 no 2_555
H6 H3 2.7102 no 2_555
H6 H39 2.9342 no 2_555
H6 H40 3.3477 no 2_555
H6 H50B 3.4014 no .
H6 H54B 2.9673 no 1_545
H7 N3 3.2689 no 2_555
H7 C17 3.4960 no 2_555
H7 C18 3.0680 no 2_555
H7 C19 3.5524 no 2_555
H7 C49 3.1283 no 2_555
H7 C50 3.2008 no 2_555
H7 H3 3.1332 no 2_555
H7 H13 2.9724 no 2_555
H7 H38 2.9771 no 2_555
H7 H39 3.1154 no 2_555
H7 H51A 3.4783 no 2_555
H8 Cl4 3.5904 no 2_445
H8 C13 3.4747 no 2_445
H8 C14 3.1105 no 2_445
H8 C18 3.1501 no 2_555
H8 C19 3.2402 no 2_555
H8 H8 3.3329 no 2_445
H8 H9 2.6532 no 2_445
H8 H13 2.6982 no 2_555
H8 H14 2.8799 no 2_555
H8 H25 3.4250 no 1_545
H9 C13 3.1871 no 2_445
H9 C19 3.4196 no 1_445
H9 C31 3.2256 no 1_545
H9 C32 3.1151 no 1_545
H9 H8 2.6532 no 2_445
H9 H14 2.7138 no 1_445
H9 H24 2.8771 no 1_545
H9 H25 2.6578 no 1_545
H10A Cl9 3.3401 no 1_565
H10A C9 3.5679 no 1_565
H10A C54 3.1931 no 1_565
H10A C55 3.1380 no 1_565
H10A H2 3.5704 no 2_565
H10A H5B 2.7551 no 1_565
H10A H12A 2.9948 no .
H10A H41 3.2994 no 1_565
H10A H42 3.2359 no 1_565
H10A H43 3.1410 no 1_565
H10 Cl9 3.5779 no .
H10 C19 3.4324 no 1_445
H10 C31 3.4175 no 1_545
H10 H14 2.6163 no 1_445
H10 H15 3.3977 no 1_445
H10 H24 2.6168 no 1_545
H10 H48B 3.5812 no .
H10 H49A 3.3035 no .
H10 H50B 3.3267 no .
H11B Cl9 3.0922 no 1_565
H11B C26 3.0967 no 2_566
H11B C27 3.5403 no 2_566
H11B C56 3.4187 no 1_565
H11B H20 2.4303 no 2_566
H11B H21 3.2805 no 2_566
H11B H44 2.7197 no 1_565
H12A Cl9 2.9434 no 1_565
H12A C55 3.2743 no 1_565
H12A C56 3.2652 no 1_565
H12A C62 3.3932 no .
H12A C63 3.2798 no .
H12A H10A 2.9948 no .
H12A H43 2.9296 no 1_565
H12A H44 2.9081 no 1_565
H12A H51A 3.5008 no .
H12A H53A 2.7629 no .
H12A H56B 3.0252 no .
H13 Cl4 3.1690 no 1_665
H13 C12 3.4347 no 2_555
H13 C13 3.2950 no 2_555
H13 C55 3.5652 no 1_565
H13 H7 2.9724 no 2_555
H13 H8 2.6982 no 2_555
H13 H43 2.7016 no 1_565
H13 H51A 3.5614 no .
H13 H56B 2.8354 no .
H14 C14 3.1222 no 1_665
H14 C15 3.0716 no 1_665
H14 H8 2.8799 no 2_555
H14 H9 2.7138 no 1_665
H14 H10 2.6163 no 1_665
H14 H49A 3.5577 no 1_665
H15 Cl7 3.1297 no 1_665
H15 C24 3.5802 no 1_655
H15 C25 3.5797 no 1_655
H15 H10 3.3977 no 1_665
H15 H18 3.3509 no 1_655
H15 H19 3.3533 no 1_655
H15 H23 3.5307 no 1_655
H15 H33 3.0480 no 2_666
H16 C24 3.2726 no 1_655
H16 C25 2.9042 no 1_655
H16 H18 2.9249 no 1_655
H16 H19 2.1837 no 1_655
H16 H33 3.0086 no 2_666
H17 C26 3.3565 no 2_566
H17 H19 3.4875 no 2_566
H17 H20 2.5188 no 2_566
H18 C21 3.5679 no 1_455
H18 H15 3.3509 no 1_455
H18 H16 2.9249 no 1_455
H18 H35 3.4063 no 1_455
H19 C21 3.0443 no 1_455
H19 C44 3.1574 no 1_455
H19 C45 3.4608 no 1_455
H19 H15 3.3533 no 1_455
H19 H16 2.1837 no 1_455
H19 H17 3.4875 no 2_566
H19 H33 3.0068 no 2_566
H19 H34 2.9620 no 1_455
H19 H35 3.4889 no 1_455
H19 H44 3.3404 no 2_556
H20 S2 2.9821 no 2_566
H20 C16 3.3124 no 2_566
H20 C22 3.1992 no 2_566
H20 H11B 2.4303 no 2_566
H20 H17 2.5188 no 2_566
H20 H22 3.5066 no 2_566
H20 H32 3.0310 no 2_566
H20 H33 3.3865 no 2_566
H20 H44 2.9140 no 2_556
H21 Cl7 3.3903 no 2_556
H21 Cl9 3.2404 no 2_556
H21 C27 2.8643 no 2_566
H21 C28 3.0553 no 2_566
H21 C59 3.1974 no 2_556
H21 H11B 3.2805 no 2_566
H21 H21 2.7293 no 2_566
H21 H22 3.0393 no 2_566
H21 H45 3.5511 no 2_556
H21 H47A 2.7844 no 2_556
H22 Cl7 3.5702 no 2_556
H22 C27 3.4852 no 2_566
H22 H20 3.5066 no 2_566
H22 H21 3.0393 no 2_566
H22 H45 3.3197 no 2_556
H22 H47A 2.9161 no 2_556
H23 Cl9 3.2542 no 1_565
H23 H15 3.5307 no 1_455
H24 Cl9 3.1513 no 1_565
H24 C14 3.0272 no 1_565
H24 C15 2.8868 no 1_565
H24 H9 2.8771 no 1_565
H24 H10 2.6168 no 1_565
H24 H52B 3.3399 no 2_565
H24 H53A 3.3881 no .
H25 Cl4 3.2892 no 2_455
H25 C13 3.4568 no 1_565
H25 C14 3.0233 no 1_565
H25 H8 3.4250 no 1_565
H25 H9 2.6578 no 1_565
H25 H51A 3.5329 no 2_565
H25 H52B 2.9726 no 2_565
H25 H56B 3.4316 no 2_565
H26 Cl4 3.4130 no 2_455
H26 Cl8 3.4577 no .
H26 Cl8 3.5487 no 2_455
H26 H40 3.0638 no 2_555
H27 Cl8 3.2078 no .
H28 Cl8 3.5682 no .
H28 C49 3.3574 no 1_455
H28 H38 3.2110 no 1_455
H29 Cl4 3.4564 no .
H29 Cl8 3.5090 no .
H29 C46 3.5708 no 1_455
H29 C47 3.4889 no 1_455
H29 C48 3.4480 no 1_455
H29 C54 3.1027 no 1_455
H29 C60 3.3805 no .
H29 H36 2.7524 no 1_455
H29 H42 2.5112 no 1_455
H29 H49A 2.9622 no .
H30 C44 3.1187 no 2_556
H30 C45 3.3057 no 2_556
H30 C54 3.3714 no 1_455
H30 C55 3.1586 no 1_455
H30 H34 3.1046 no 2_556
H30 H35 3.4070 no 2_556
H30 H36 3.1452 no 1_455
H30 H42 3.3525 no 1_455
H30 H43 2.9936 no 1_455
H30 H49A 3.5347 no .
H31 Cl7 3.5349 no .
H31 O1 3.2197 no 2_556
H31 C41 3.2905 no 2_556
H31 C42 3.1205 no 2_556
H31 C43 3.1821 no 2_556
H31 C44 3.3896 no 2_556
H31 C45 3.5210 no 2_556
H31 C46 3.4640 no 2_556
H31 C58 3.5610 no 2_556
H31 H32 3.4939 no 2_556
H31 H33 3.5946 no 2_556
H31 H46 3.0106 no 2_556
H32 Cl7 3.2942 no 2_556
H32 H20 3.0310 no 2_566
H32 H31 3.4939 no 2_556
H33 Cl7 2.9003 no 2_556
H33 C20 3.1557 no 2_666
H33 C21 3.1368 no 2_666
H33 C25 3.4687 no 2_566
H33 H15 3.0480 no 2_666
H33 H16 3.0086 no 2_666
H33 H19 3.0068 no 2_566
H33 H20 3.3865 no 2_566
H33 H31 3.5946 no 2_556
H34 C21 3.3521 no 2_666
H34 C22 3.3675 no 2_666
H34 C25 3.4716 no 1_655
H34 C55 3.3568 no 2_656
H34 C56 3.0018 no 2_656
H34 H19 2.9620 no 1_655
H34 H30 3.1046 no 2_556
H34 H43 3.2380 no 2_656
H34 H44 2.5997 no 2_656
H35 C24 3.5801 no 1_655
H35 C56 3.0612 no 2_656
H35 C57 3.0921 no 2_656
H35 H18 3.4063 no 1_655
H35 H19 3.4889 no 1_655
H35 H30 3.4070 no 2_556
H35 H44 3.1635 no 2_656
H35 H45 3.1979 no 2_656
H36 C37 2.8871 no 1_655
H36 C38 3.1171 no 1_655
H36 H29 2.7524 no 1_655
H36 H30 3.1452 no 1_655
H38 H7 2.9771 no 2_555
H38 H28 3.2110 no 1_655
H39 Cl8 3.5062 no 1_655
H39 Cl8 3.0063 no 2_555
H39 C11 3.2315 no 2_555
H39 C12 3.3258 no 2_555
H39 H6 2.9342 no 2_555
H39 H7 3.1154 no 2_555
H39 H50B 3.2078 no 2_555
H40 C2 3.1988 no 2_555
H40 C6 3.5573 no 2_555
H40 H1 2.5408 no 2_555
H40 H2 3.2545 no 2_555
H40 H6 3.3477 no 2_555
H40 H26 3.0638 no 2_555
H40 H55C 3.5357 no 1_545
H41 C63 3.5596 no 1_545
H41 H2 3.4460 no 2_555
H41 H10A 3.2994 no 1_545
H41 H55C 3.0093 no 1_545
H42 Cl4 3.3382 no 1_655
H42 C37 3.3210 no 1_655
H42 H10A 3.2359 no 1_545
H42 H29 2.5112 no 1_655
H42 H30 3.3525 no 1_655
H42 H56B 3.5226 no 1_545
H43 Cl4 3.3160 no 1_655
H43 C16 3.4821 no 1_545
H43 C17 3.2331 no 1_545
H43 C18 2.8949 no 1_545
H43 C63 3.5697 no 1_545
H43 H10A 3.1410 no 1_545
H43 H12A 2.9296 no 1_545
H43 H13 2.7016 no 1_545
H43 H30 2.9936 no 1_655
H43 H34 3.2380 no 2_656
H43 H56B 3.0985 no 1_545
H44 C16 3.0709 no 1_545
H44 C17 3.1732 no 1_545
H44 C22 3.5698 no 1_545
H44 C25 3.1632 no 2_556
H44 C26 2.8877 no 2_556
H44 C27 3.3959 no 2_556
H44 C44 3.3593 no 2_656
H44 H11B 2.7197 no 1_545
H44 H12A 2.9081 no 1_545
H44 H19 3.3404 no 2_556
H44 H20 2.9140 no 2_556
H44 H34 2.5997 no 2_656
H44 H35 3.1635 no 2_656
H45 O1 3.3524 no 2_556
H45 C23 2.9876 no 2_556
H45 C24 3.2029 no 2_556
H45 C25 3.3569 no 2_556
H45 C26 3.3153 no 2_556
H45 C27 3.0828 no 2_556
H45 C28 2.9153 no 2_556
H45 C40 3.3623 no 2_556
H45 C59 3.5142 no .
H45 H21 3.5511 no 2_556
H45 H22 3.3197 no 2_556
H45 H35 3.1979 no 2_656
H45 H47A 2.6246 no .
H45 H63 3.0988 no 2_556
H46 O1 3.3333 no 2_556
H46 C39 3.3867 no 2_556
H46 C40 3.2774 no 2_556
H46 H31 3.0106 no 2_556
H46 H47A 3.5200 no .
H46 H63 2.8088 no 2_556
H47A O1 2.6803 no 2_556
H47A C1 3.5222 no 2_556
H47A C27 3.0368 no 2_556
H47A C28 3.1047 no 2_556
H47A C56 3.5249 no .
H47A C57 2.8989 no .
H47A C58 3.4270 no .
H47A H21 2.7844 no 2_556
H47A H22 2.9161 no 2_556
H47A H45 2.6246 no .
H47A H46 3.5200 no .
H48B S1 2.8214 no .
H48B O1 3.3024 no 2_556
H48B C9 3.0866 no .
H48B H4A 2.6921 no .
H48B H5B 2.5789 no .
H48B H10 3.5812 no .
H48B H63 3.5980 no .
H49A C9 3.3056 no .
H49A C10 3.1602 no .
H49A C15 3.2521 no .
H49A C36 3.5552 no .
H49A C37 3.0266 no .
H49A C38 3.3728 no .
H49A H4A 2.7310 no .
H49A H10 3.3035 no .
H49A H14 3.5577 no 1_445
H49A H29 2.9622 no .
H49A H30 3.5347 no .
H50B C9 3.5628 no .
H50B C10 2.7779 no .
H50B C11 2.9324 no .
H50B C12 3.1982 no .
H50B C13 3.2959 no .
H50B C14 3.1360 no .
H50B C15 2.8760 no .
H50B H4A 3.3911 no .
H50B H6 3.4014 no .
H50B H10 3.3267 no .
H50B H39 3.2078 no 2_555
H51A N3 3.5862 no .
H51A C12 3.3208 no 2_555
H51A C13 3.4765 no 2_555
H51A H3 3.1395 no .
H51A H7 3.4783 no 2_555
H51A H12A 3.5008 no .
H51A H13 3.5614 no .
H51A H25 3.5329 no 2_565
H52B C7 3.2807 no 2_565
H52B C31 3.5180 no 2_565
H52B C32 3.3095 no 2_565
H52B H2 3.5939 no 2_565
H52B H3 2.6625 no 2_565
H52B H24 3.3399 no 2_565
H52B H25 2.9726 no 2_565
H53A Cl9 3.0335 no 1_565
H53A N3 3.4968 no .
H53A C16 3.5197 no .
H53A H5B 3.0338 no 1_565
H53A H12A 2.7629 no .
H53A H24 3.3881 no .
H54B N2 3.4934 no 1_565
H54B C6 3.5663 no 2_565
H54B C7 3.4745 no 2_565
H54B C9 3.1324 no 1_565
H54B C10 2.8926 no 1_565
H54B C11 2.8942 no 1_565
H54B C12 3.5945 no 1_565
H54B H2 2.9943 no 2_565
H54B H3 2.8043 no 2_565
H54B H5B 2.7303 no 1_565
H54B H6 2.9673 no 1_565
H55C C6 2.9803 no 2_565
H55C H2 2.2114 no 2_565
H55C H3 3.4365 no 2_565
H55C H5B 3.4195 no 1_565
H55C H40 3.5357 no 1_565
H55C H41 3.0093 no 1_565
H56B Cl4 2.8150 no 1_665
H56B C55 3.5182 no 1_565
H56B H12A 3.0252 no .
H56B H13 2.8354 no .
H56B H25 3.4316 no 2_565
H56B H42 3.5226 no 1_565
H56B H43 3.0985 no 1_565
H63 O1 3.1279 no 2_556
H63 C58 3.4613 no 2_556
H63 H45 3.0988 no 2_556
H63 H46 2.8088 no 2_556
H63 H48B 3.5980 no .
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 Ru1 P1 C23 142.78(3) no . . .
S1 Ru1 P1 C29 -98.21(3) no . . .
S1 Ru1 P1 C35 23.76(3) no . . .
P1 Ru1 S1 C3 79.92(3) no . . .
S1 Ru1 P2 C41 -142.98(3) no . . .
S1 Ru1 P2 C47 95.30(3) no . . .
S1 Ru1 P2 C53 -25.69(3) no . . .
P2 Ru1 S1 C3 -101.78(3) no . . .
S1 Ru1 N1 C5 8.02(12) no . . .
S1 Ru1 N1 C8 -174.97(13) no . . .
N1 Ru1 S1 C3 -9.32(6) no . . .
C1 Ru1 S1 C3 169.64(8) no . . .
S2 Ru1 P1 C23 -53.31(3) no . . .
S2 Ru1 P1 C29 65.69(3) no . . .
S2 Ru1 P1 C35 -172.34(3) no . . .
P1 Ru1 S2 C4 -97.15(3) no . . .
S2 Ru1 P2 C41 53.12(3) no . . .
S2 Ru1 P2 C47 -68.61(3) no . . .
S2 Ru1 P2 C53 170.41(3) no . . .
P2 Ru1 S2 C4 84.69(3) no . . .
S2 Ru1 N1 C5 -172.36(13) no . . .
S2 Ru1 N1 C8 4.65(12) no . . .
N1 Ru1 S2 C4 -7.52(6) no . . .
C1 Ru1 S2 C4 173.51(8) no . . .
P1 Ru1 N1 C5 -83.56(12) no . . .
P1 Ru1 N1 C8 93.45(13) no . . .
N1 Ru1 P1 C23 -134.75(6) no . . .
N1 Ru1 P1 C29 -15.75(6) no . . .
N1 Ru1 P1 C35 106.22(6) no . . .
C1 Ru1 P1 C23 47.03(7) no . . .
C1 Ru1 P1 C29 166.03(7) no . . .
C1 Ru1 P1 C35 -72.00(7) no . . .
P2 Ru1 N1 C5 96.99(12) no . . .
P2 Ru1 N1 C8 -86.00(13) no . . .
N1 Ru1 P2 C41 134.57(6) no . . .
N1 Ru1 P2 C47 12.85(6) no . . .
N1 Ru1 P2 C53 -108.14(6) no . . .
C1 Ru1 P2 C41 -47.19(7) no . . .
C1 Ru1 P2 C47 -168.92(7) no . . .
C1 Ru1 P2 C53 70.09(7) no . . .
Ru1 S1 C3 N2 -169.72(17) no . . .
Ru1 S1 C3 C5 11.66(16) no . . .
Ru1 S2 C4 N3 -171.92(17) no . . .
Ru1 S2 C4 C8 10.93(15) no . . .
Ru1 P1 C23 C24 -176.99(12) no . . .
Ru1 P1 C23 C28 1.7(2) no . . .
Ru1 P1 C29 C30 -90.59(17) no . . .
Ru1 P1 C29 C34 82.24(17) no . . .
Ru1 P1 C35 C36 -141.41(14) no . . .
Ru1 P1 C35 C40 41.47(17) no . . .
C23 P1 C29 C30 35.94(19) no . . .
C23 P1 C29 C34 -151.22(16) no . . .
C29 P1 C23 C24 59.04(18) no . . .
C29 P1 C23 C28 -122.22(17) no . . .
C23 P1 C35 C36 91.29(17) no . . .
C23 P1 C35 C40 -85.83(17) no . . .
C35 P1 C23 C24 -49.39(18) no . . .
C35 P1 C23 C28 129.35(17) no . . .
C29 P1 C35 C36 -15.63(19) no . . .
C29 P1 C35 C40 167.25(15) no . . .
C35 P1 C29 C30 140.91(16) no . . .
C35 P1 C29 C34 -46.25(19) no . . .
Ru1 P2 C41 C42 -11.7(2) no . . .
Ru1 P2 C41 C46 168.18(12) no . . .
Ru1 P2 C47 C48 109.73(16) no . . .
Ru1 P2 C47 C52 -67.99(19) no . . .
Ru1 P2 C53 C54 128.72(13) no . . .
Ru1 P2 C53 C58 -54.94(14) no . . .
C41 P2 C47 C48 -19.6(2) no . . .
C41 P2 C47 C52 162.64(17) no . . .
C47 P2 C41 C42 115.49(18) no . . .
C47 P2 C41 C46 -64.68(19) no . . .
C41 P2 C53 C54 -104.11(16) no . . .
C41 P2 C53 C58 72.23(15) no . . .
C53 P2 C41 C42 -137.11(17) no . . .
C53 P2 C41 C46 42.72(18) no . . .
C47 P2 C53 C54 2.50(17) no . . .
C47 P2 C53 C58 178.84(13) no . . .
C53 P2 C47 C48 -123.39(18) no . . .
C53 P2 C47 C52 58.89(19) no . . .
Ru1 N1 C5 C2 176.84(13) no . . .
Ru1 N1 C5 C3 -2.7(3) no . . .
Ru1 N1 C8 C4 1.2(3) no . . .
Ru1 N1 C8 C7 -178.03(13) no . . .
C5 N1 C8 C4 178.26(18) no . . .
C5 N1 C8 C7 -1.0(3) no . . .
C8 N1 C5 C2 -0.3(3) no . . .
C8 N1 C5 C3 -179.84(18) no . . .
C3 N2 C9 C10 176.84(19) no . . .
C9 N2 C3 S1 2.1(4) no . . .
C9 N2 C3 C5 -179.26(18) no . . .
C4 N3 C16 C17 100.8(3) no . . .
C16 N3 C4 S2 2.4(4) no . . .
C16 N3 C4 C8 179.56(18) no . . .
C5 C2 C6 C7 -0.6(4) no . . .
C6 C2 C5 N1 1.1(4) no . . .
C6 C2 C5 C3 -179.4(2) no . . .
S1 C3 C5 N1 -7.4(3) no . . .
S1 C3 C5 C2 173.06(14) no . . .
N2 C3 C5 N1 173.91(19) no . . .
N2 C3 C5 C2 -5.7(3) no . . .
S2 C4 C8 N1 -9.2(3) no . . .
S2 C4 C8 C7 170.04(14) no . . .
N3 C4 C8 N1 173.31(19) no . . .
N3 C4 C8 C7 -7.4(3) no . . .
C2 C6 C7 C8 -0.5(4) no . . .
C6 C7 C8 N1 1.4(4) no . . .
C6 C7 C8 C4 -177.8(2) no . . .
N2 C9 C10 C11 12.1(3) no . . .
N2 C9 C10 C15 -168.88(19) no . . .
C9 C10 C11 C12 178.0(2) no . . .
C9 C10 C15 C14 -178.7(2) no . . .
C11 C10 C15 C14 0.4(4) no . . .
C15 C10 C11 C12 -1.1(4) no . . .
C10 C11 C12 C13 0.9(4) no . . .
C11 C12 C13 C14 -0.0(4) no . . .
C12 C13 C14 C15 -0.7(4) no . . .
C13 C14 C15 C10 0.5(4) no . . .
N3 C16 C17 C18 89.5(3) no . . .
N3 C16 C17 C22 -88.5(3) no . . .
C16 C17 C18 C19 -178.03(19) no . . .
C16 C17 C22 C21 176.98(19) no . . .
C18 C17 C22 C21 -1.0(4) no . . .
C22 C17 C18 C19 -0.0(4) no . . .
C17 C18 C19 C20 1.1(5) no . . .
C18 C19 C20 C21 -1.2(6) no . . .
C19 C20 C21 C22 0.1(6) no . . .
C20 C21 C22 C17 1.0(5) no . . .
P1 C23 C24 C25 179.17(16) no . . .
P1 C23 C28 C27 -178.75(15) no . . .
C24 C23 C28 C27 -0.0(4) no . . .
C28 C23 C24 C25 0.4(4) no . . .
C23 C24 C25 C26 0.3(4) no . . .
C24 C25 C26 C27 -1.4(4) no . . .
C25 C26 C27 C28 1.8(4) no . . .
C26 C27 C28 C23 -1.1(4) no . . .
P1 C29 C30 C31 173.75(16) no . . .
P1 C29 C34 C33 -174.66(15) no . . .
C30 C29 C34 C33 -1.8(4) no . . .
C34 C29 C30 C31 0.8(4) no . . .
C29 C30 C31 C32 0.5(5) no . . .
C30 C31 C32 C33 -0.8(5) no . . .
C31 C32 C33 C34 -0.2(5) no . . .
C32 C33 C34 C29 1.5(4) no . . .
P1 C35 C36 C37 -178.89(15) no . . .
P1 C35 C40 C39 177.68(15) no . . .
C36 C35 C40 C39 0.4(4) no . . .
C40 C35 C36 C37 -1.8(4) no . . .
C35 C36 C37 C38 1.6(4) no . . .
C36 C37 C38 C39 -0.1(4) no . . .
C37 C38 C39 C40 -1.3(4) no . . .
C38 C39 C40 C35 1.1(4) no . . .
P2 C41 C42 C43 -178.52(15) no . . .
P2 C41 C46 C45 178.73(17) no . . .
C42 C41 C46 C45 -1.4(4) no . . .
C46 C41 C42 C43 1.6(4) no . . .
C41 C42 C43 C44 -0.8(4) no . . .
C42 C43 C44 C45 -0.3(4) no . . .
C43 C44 C45 C46 0.5(5) no . . .
C44 C45 C46 C41 0.4(5) no . . .
P2 C47 C48 C49 -178.60(18) no . . .
P2 C47 C52 C51 179.19(17) no . . .
C48 C47 C52 C51 1.4(4) no . . .
C52 C47 C48 C49 -0.9(4) no . . .
C47 C48 C49 C50 -0.3(5) no . . .
C48 C49 C50 C51 1.0(6) no . . .
C49 C50 C51 C52 -0.5(6) no . . .
C50 C51 C52 C47 -0.8(5) no . . .
P2 C53 C54 C55 177.08(12) no . . .
P2 C53 C58 C57 -176.75(13) no . . .
C54 C53 C58 C57 -0.2(3) no . . .
C58 C53 C54 C55 0.8(3) no . . .
C53 C54 C55 C56 -0.4(3) no . . .
C54 C55 C56 C57 -0.6(4) no . . .
C55 C56 C57 C58 1.2(4) no . . .
C56 C57 C58 C53 -0.8(4) no . . .
C61 C61 C62 C63 -178.0(5) no 2_565 . .
C62 C61 C61 C62 180(322537) no . 2_565 2_565
