#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:59:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179461 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/58/4335841.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_4335841
loop_
_publ_author_name
'Wataru Kosaka'
'Naoto Yamamoto'
'Hitoshi Miyasaka'
_publ_section_title
;
 Axial-Site Modifications of Paddlewheel Diruthenium(II, II) Complexes
 Supported by Hydrogen Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9908
_journal_page_last               9914
_journal_paper_doi               10.1021/ic401030r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C48 H56 F4 N6 O12 Pd Ru2 S4'
_chemical_formula_sum            'C48 H56 F4 N6 O12 Pd Ru2 S4'
_chemical_formula_weight         1421.78
_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                109.196(11)
_cell_angle_beta                 98.278(8)
_cell_angle_gamma                95.473(8)
_cell_formula_units_Z            1
_cell_length_a                   10.772(6)
_cell_length_b                   10.990(6)
_cell_length_c                   12.679(6)
_cell_measurement_reflns_used    6986
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.26
_cell_volume                     1386.3(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13041
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.209
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0518P)²+0.1749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4325
_reflns_number_total             4815
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic401030r_si_005.cif
_cod_data_source_block           Ru2(o-F)(Pd(dithiobiuret)2)
_cod_original_cell_volume        1386.4(12)
_cod_database_code               4335841
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
Pd1 Pd 0.5000 0.0000 0.0000 0.01400(11) Uani 1.0 1 d .
Ru1 Ru 0.486725(19) 0.440839(19) 0.405333(17) 0.01093(10) Uani 1.0 2 d .
S1 S 0.52860(8) 0.21102(7) 0.00312(6) 0.02045(18) Uani 1.0 2 d .
S2 S 0.35417(7) 0.03640(7) 0.11689(6) 0.02056(18) Uani 1.0 2 d .
F1 F 0.5994(3) 0.7358(3) 0.2434(2) 0.0376(8) Uani 0.7000 2 d .
F2 F 0.6800(8) 0.9677(6) 0.6294(6) 0.0394(17) Uani 0.3000 2 d .
F3 F 0.8583(11) 0.2944(11) 0.3499(12) 0.032(4) Uani 0.1500 2 d .
F4 F 0.9140(2) 0.5430(3) 0.74468(17) 0.0304(6) Uani 0.8500 2 d .
O1 O 0.54929(18) 0.61028(18) 0.37783(16) 0.0152(5) Uani 1.0 2 d .
O2 O 0.57385(18) 0.72499(18) 0.56325(16) 0.0155(5) Uani 1.0 2 d .
O3 O 0.67089(18) 0.40242(18) 0.42826(16) 0.0145(5) Uani 1.0 2 d .
O4 O 0.69583(18) 0.51816(18) 0.61400(16) 0.0163(5) Uani 1.0 2 d .
O5 O 0.2008(2) 0.5210(3) -0.04630(18) 0.0275(5) Uani 1.0 2 d .
O6 O 0.0263(3) 1.0568(3) 0.2128(3) 0.0402(7) Uani 1.0 2 d .
N1 N 0.4454(3) 0.3038(3) 0.20819(19) 0.0146(5) Uani 1.0 2 d .
N2 N 0.6074(3) 0.4249(3) 0.1729(3) 0.0233(6) Uani 1.0 2 d .
N3 N 0.2440(3) 0.2290(3) 0.2144(3) 0.0196(6) Uani 1.0 2 d .
C1 C 0.5779(3) 0.7174(3) 0.4617(3) 0.0151(6) Uani 1.0 2 d .
C2 C 0.6148(3) 0.8393(3) 0.4409(3) 0.0160(6) Uani 1.0 2 d .
C3 C 0.6100(4) 0.8441(3) 0.3324(3) 0.0295(8) Uani 1.0 2 d .
C4 C 0.6304(4) 0.9597(4) 0.3120(3) 0.0323(8) Uani 1.0 2 d .
C5 C 0.6602(3) 1.0756(4) 0.4029(4) 0.0309(8) Uani 1.0 2 d .
C6 C 0.6732(4) 1.0746(4) 0.5131(3) 0.0300(8) Uani 1.0 2 d .
C7 C 0.6493(3) 0.9579(3) 0.5308(3) 0.0249(8) Uani 1.0 2 d .
C8 C 0.7361(3) 0.4471(3) 0.5276(3) 0.0132(6) Uani 1.0 2 d .
C9 C 0.8652(3) 0.4121(3) 0.5459(3) 0.0166(7) Uani 1.0 2 d .
C10 C 0.9100(3) 0.3282(3) 0.4557(3) 0.0231(7) Uani 1.0 2 d .
C11 C 1.0266(3) 0.2870(4) 0.4727(3) 0.0285(8) Uani 1.0 2 d .
C12 C 1.1010(3) 0.3290(4) 0.5806(3) 0.0296(8) Uani 1.0 2 d .
C13 C 1.0603(3) 0.4142(4) 0.6718(3) 0.0290(8) Uani 1.0 2 d .
C14 C 0.9449(3) 0.4545(3) 0.6520(3) 0.0239(7) Uani 1.0 2 d .
C15 C 0.5248(3) 0.3150(3) 0.1390(3) 0.0159(6) Uani 1.0 2 d .
C16 C 0.3500(3) 0.2005(3) 0.1802(3) 0.0147(6) Uani 1.0 2 d .
C17 C 0.1591(4) 0.6365(4) 0.0236(3) 0.0336(9) Uani 1.0 2 d .
C18 C 0.2339(4) 0.6705(4) 0.1437(3) 0.0392(9) Uani 1.0 2 d .
C19 C 0.3191(4) 0.5665(4) 0.1322(4) 0.0422(10) Uani 1.0 2 d .
C20 C 0.2533(4) 0.4591(4) 0.0296(4) 0.0378(9) Uani 1.0 2 d .
C21 C 0.0464(5) 0.9449(5) 0.2432(5) 0.0618(14) Uani 1.0 2 d .
C22 C -0.0755(4) 0.8491(4) 0.1957(4) 0.0407(9) Uani 1.0 2 d .
C23 C -0.1326(4) 0.8857(4) 0.0973(4) 0.0459(11) Uani 1.0 2 d .
C24 C -0.0937(4) 1.0313(4) 0.1398(4) 0.0415(10) Uani 1.0 2 d .
H2A H 0.6058 0.4846 0.2357 0.0420 Uiso 1.0 2 calc R
H2B H 0.6629 0.4375 0.1417 0.0217 Uiso 1.0 2 calc R
H3A H 0.2432 0.3016 0.2488 0.0404 Uiso 1.0 2 calc R
H3B H 0.1838 0.1660 0.2017 0.0183 Uiso 1.0 2 calc R
H4 H 0.6240 0.9594 0.2364 0.0388 Uiso 1.0 2 calc R
H5 H 0.6719 1.1560 0.3901 0.0371 Uiso 1.0 2 calc R
H6 H 0.6984 1.1538 0.5759 0.0360 Uiso 1.0 2 calc R
H11 H 1.0557 0.2298 0.4102 0.0342 Uiso 1.0 2 calc R
H12 H 1.1800 0.2992 0.5920 0.0355 Uiso 1.0 2 calc R
H13 H 1.1108 0.4441 0.7459 0.0348 Uiso 1.0 2 calc R
H17A H 0.0669 0.6197 0.0226 0.0403 Uiso 1.0 2 calc R
H17B H 0.1759 0.7091 -0.0048 0.0403 Uiso 1.0 2 calc R
H18A H 0.2846 0.7586 0.1705 0.0471 Uiso 1.0 2 calc R
H18B H 0.1764 0.6672 0.1973 0.0471 Uiso 1.0 2 calc R
H19A H 0.4045 0.5984 0.1229 0.0506 Uiso 1.0 2 calc R
H19B H 0.3277 0.5390 0.1995 0.0506 Uiso 1.0 2 calc R
H20A H 0.3134 0.4019 -0.0043 0.0454 Uiso 1.0 2 calc R
H20B H 0.1853 0.4061 0.0476 0.0454 Uiso 1.0 2 calc R
H21A H 0.0671 0.9697 0.3269 0.0742 Uiso 1.0 2 calc R
H21B H 0.1176 0.9058 0.2107 0.0742 Uiso 1.0 2 calc R
H22A H -0.0584 0.7580 0.1701 0.0489 Uiso 1.0 2 calc R
H22B H -0.1316 0.8599 0.2525 0.0489 Uiso 1.0 2 calc R
H23A H -0.2262 0.8621 0.0799 0.0551 Uiso 1.0 2 calc R
H23B H -0.0979 0.8428 0.0285 0.0551 Uiso 1.0 2 calc R
H24A H -0.1620 1.0732 0.1771 0.0335 Uiso 1.0 2 calc R
H24B H -0.0784 1.0716 0.0824 0.0373 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)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
Pd Pd -0.9988 1.0072
;
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)
;
S S 0.1246 0.1234
;
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
_geom_angle_site_symmetry_3
S1 Pd1 S1 180.00(4) yes . 2_655
S1 Pd1 S2 93.87(4) yes . .
S1 Pd1 S2 86.13(4) yes . 2_655
S1 Pd1 S2 86.13(4) yes 2_655 .
S1 Pd1 S2 93.87(4) yes 2_655 2_655
S2 Pd1 S2 180.00(4) yes . 2_655
Ru1 Ru1 O1 88.75(6) yes 2_666 .
Ru1 Ru1 O2 89.91(6) yes 2_666 2_666
Ru1 Ru1 O3 90.09(6) yes 2_666 .
Ru1 Ru1 O4 88.71(6) yes 2_666 2_666
Ru1 Ru1 N1 175.23(7) yes 2_666 .
O1 Ru1 O2 178.62(7) yes . 2_666
O1 Ru1 O3 90.41(9) yes . .
O1 Ru1 O4 89.38(9) yes . 2_666
O1 Ru1 N1 95.50(9) yes . .
O2 Ru1 O3 89.29(9) yes 2_666 .
O2 Ru1 O4 90.89(9) yes 2_666 2_666
O2 Ru1 N1 85.85(9) yes 2_666 .
O3 Ru1 O4 178.78(7) yes . 2_666
O3 Ru1 N1 92.04(8) yes . .
O4 Ru1 N1 89.17(8) yes 2_666 .
Pd1 S1 C15 108.67(12) yes . .
Pd1 S2 C16 111.75(11) yes . .
Ru1 O1 C1 119.3(3) yes . .
Ru1 O2 C1 119.11(17) yes 2_666 .
Ru1 O3 C8 118.03(18) yes . .
Ru1 O4 C8 119.50(17) yes 2_666 .
C17 O5 C20 106.2(3) yes . .
C21 O6 C24 109.4(3) yes . .
Ru1 N1 C15 121.39(16) yes . .
Ru1 N1 C16 114.30(19) yes . .
C15 N1 C16 123.2(3) yes . .
O1 C1 O2 122.9(3) yes . .
O1 C1 C2 119.2(3) yes . .
O2 C1 C2 117.9(3) yes . .
C1 C2 C3 122.6(3) yes . .
C1 C2 C7 120.8(3) yes . .
C3 C2 C7 116.4(4) yes . .
F1 C3 C2 120.7(4) yes . .
F1 C3 C4 116.1(4) yes . .
C2 C3 C4 122.8(3) yes . .
C3 C4 C5 119.1(4) yes . .
C4 C5 C6 119.9(4) yes . .
C5 C6 C7 119.6(3) yes . .
F2 C7 C2 124.0(5) yes . .
F2 C7 C6 113.1(4) yes . .
C2 C7 C6 122.0(4) yes . .
O3 C8 O4 123.6(3) yes . .
O3 C8 C9 118.2(3) yes . .
O4 C8 C9 118.1(3) yes . .
C8 C9 C10 120.2(3) yes . .
C8 C9 C14 123.2(3) yes . .
C10 C9 C14 116.5(3) yes . .
F3 C10 C9 125.0(6) yes . .
F3 C10 C11 113.5(6) yes . .
C9 C10 C11 121.0(3) yes . .
C10 C11 C12 120.3(3) yes . .
C11 C12 C13 120.2(4) yes . .
C12 C13 C14 118.2(3) yes . .
F4 C14 C9 121.4(3) yes . .
F4 C14 C13 114.8(3) yes . .
C9 C14 C13 123.7(3) yes . .
S1 C15 N1 128.9(2) yes . .
S1 C15 N2 113.7(3) yes . .
N1 C15 N2 117.2(3) yes . .
S2 C16 N1 129.0(3) yes . .
S2 C16 N3 115.1(3) yes . .
N1 C16 N3 115.6(3) yes . .
O5 C17 C18 106.7(3) yes . .
C17 C18 C19 103.8(3) yes . .
C18 C19 C20 103.7(4) yes . .
O5 C20 C19 105.0(4) yes . .
O6 C21 C22 106.8(4) yes . .
C21 C22 C23 102.3(4) yes . .
C22 C23 C24 102.8(4) yes . .
O6 C24 C23 105.9(4) yes . .
C15 N2 H2A 119.286 no . .
C15 N2 H2B 124.813 no . .
H2A N2 H2B 115.687 no . .
C16 N3 H3A 116.374 no . .
C16 N3 H3B 117.973 no . .
H3A N3 H3B 125.475 no . .
C3 C4 H4 120.431 no . .
C5 C4 H4 120.439 no . .
C4 C5 H5 120.033 no . .
C6 C5 H5 120.033 no . .
C5 C6 H6 120.205 no . .
C7 C6 H6 120.203 no . .
C10 C11 H11 119.855 no . .
C12 C11 H11 119.853 no . .
C11 C12 H12 119.891 no . .
C13 C12 H12 119.900 no . .
C12 C13 H13 120.923 no . .
C14 C13 H13 120.910 no . .
O5 C17 H17A 110.386 no . .
O5 C17 H17B 110.386 no . .
C18 C17 H17A 110.384 no . .
C18 C17 H17B 110.383 no . .
H17A C17 H17B 108.596 no . .
C17 C18 H18A 110.994 no . .
C17 C18 H18B 110.996 no . .
C19 C18 H18A 111.000 no . .
C19 C18 H18B 111.005 no . .
H18A C18 H18B 108.993 no . .
C18 C19 H19A 111.033 no . .
C18 C19 H19B 111.030 no . .
C20 C19 H19A 111.034 no . .
C20 C19 H19B 111.023 no . .
H19A C19 H19B 109.013 no . .
O5 C20 H20A 110.742 no . .
O5 C20 H20B 110.749 no . .
C19 C20 H20A 110.742 no . .
C19 C20 H20B 110.749 no . .
H20A C20 H20B 108.830 no . .
O6 C21 H21A 110.350 no . .
O6 C21 H21B 110.357 no . .
C22 C21 H21A 110.354 no . .
C22 C21 H21B 110.359 no . .
H21A C21 H21B 108.585 no . .
C21 C22 H22A 111.305 no . .
C21 C22 H22B 111.314 no . .
C23 C22 H22A 111.310 no . .
C23 C22 H22B 111.311 no . .
H22A C22 H22B 109.195 no . .
C22 C23 H23A 111.208 no . .
C22 C23 H23B 111.213 no . .
C24 C23 H23A 111.208 no . .
C24 C23 H23B 111.213 no . .
H23A C23 H23B 109.128 no . .
O6 C24 H24A 114.711 no . .
O6 C24 H24B 104.346 no . .
C23 C24 H24A 108.411 no . .
C23 C24 H24B 117.042 no . .
H24A C24 H24B 106.667 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
Pd1 S1 2.2967(15) yes .
Pd1 S1 2.2967(15) yes 2_655
Pd1 S2 2.2858(12) yes .
Pd1 S2 2.2858(12) yes 2_655
Ru1 Ru1 2.2835(11) yes 2_666
Ru1 O1 2.073(3) yes .
Ru1 O2 2.057(3) yes 2_666
Ru1 O3 2.067(3) yes .
Ru1 O4 2.058(3) yes 2_666
Ru1 N1 2.406(3) yes .
S1 C15 1.735(3) yes .
S2 C16 1.724(3) yes .
F1 C3 1.326(4) yes .
F2 C7 1.212(8) yes .
F3 C10 1.290(14) yes .
F4 C14 1.364(4) yes .
O1 C1 1.275(3) yes .
O2 C1 1.270(4) yes .
O3 C8 1.262(3) yes .
O4 C8 1.280(4) yes .
O5 C17 1.443(5) yes .
O5 C20 1.434(6) yes .
O6 C21 1.430(7) yes .
O6 C24 1.422(5) yes .
N1 C15 1.335(5) yes .
N1 C16 1.371(4) yes .
N2 C15 1.334(4) yes .
N3 C16 1.308(4) yes .
C1 C2 1.478(5) yes .
C2 C3 1.388(5) yes .
C2 C7 1.394(4) yes .
C3 C4 1.381(6) yes .
C4 C5 1.380(5) yes .
C5 C6 1.387(6) yes .
C6 C7 1.381(6) yes .
C8 C9 1.485(5) yes .
C9 C10 1.393(5) yes .
C9 C14 1.395(4) yes .
C10 C11 1.387(5) yes .
C11 C12 1.387(5) yes .
C12 C13 1.384(5) yes .
C13 C14 1.376(5) yes .
C17 C18 1.524(5) yes .
C18 C19 1.517(7) yes .
C19 C20 1.468(5) yes .
C21 C22 1.513(6) yes .
C22 C23 1.501(7) yes .
C23 C24 1.505(6) yes .
N2 H2A 0.853 no .
N2 H2B 0.789 no .
N3 H3A 0.774 no .
N3 H3B 0.859 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C13 H13 0.950 no .
C17 H17A 0.990 no .
C17 H17B 0.990 no .
C18 H18A 0.990 no .
C18 H18B 0.990 no .
C19 H19A 0.990 no .
C19 H19B 0.990 no .
C20 H20A 0.990 no .
C20 H20B 0.990 no .
C21 H21A 0.990 no .
C21 H21B 0.990 no .
C22 H22A 0.990 no .
C22 H22B 0.990 no .
C23 H23A 0.990 no .
C23 H23B 0.990 no .
C24 H24A 1.000 no .
C24 H24B 0.992 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
Pd1 C15 3.292(4) no 2_655
Pd1 C16 3.335(3) no 2_655
Ru1 N2 3.348(4) no .
Ru1 N3 3.380(3) no .
S1 C16 3.183(4) no .
S2 F2 3.304(8) no 2_666
S2 C15 3.323(4) no .
F1 O1 2.601(4) no .
F1 N2 3.248(5) no .
F1 C1 2.881(5) no .
F1 C5 3.557(5) no .
F1 C7 3.586(4) no .
F2 O2 2.607(7) no .
F2 N3 3.457(9) no 2_666
F2 C1 2.863(6) no .
F2 C3 3.495(8) no .
F2 C5 3.437(9) no .
F2 C16 3.520(9) no 2_666
F3 O3 2.595(13) no .
F3 C8 2.901(14) no .
F3 C12 3.523(14) no .
F3 C14 3.587(14) no .
F4 O4 2.608(3) no .
F4 N3 3.108(5) no 2_666
F4 C8 2.924(4) no .
F4 C12 3.579(5) no .
O1 N2 2.920(4) no .
O1 C3 2.851(5) no .
O1 C8 3.563(4) no .
O1 C8 3.532(4) no 2_666
O1 C15 3.594(4) no .
O2 N3 3.055(4) no 2_666
O2 C7 2.788(5) no .
O2 C8 3.595(4) no .
O2 C8 3.508(4) no 2_666
O2 C16 3.046(4) no 2_666
O3 N2 3.306(5) no .
O3 C1 3.532(4) no 2_666
O3 C10 2.784(4) no .
O3 C15 3.547(4) no .
O4 N3 2.854(4) no 2_666
O4 C1 3.569(5) no .
O4 C1 3.523(4) no 2_666
O4 C14 2.851(4) no .
O4 C16 3.460(4) no 2_666
N2 C16 3.563(5) no .
N3 C15 3.441(5) no .
C2 C5 2.804(6) no .
C3 C6 2.745(5) no .
C4 C7 2.758(6) no .
C9 C12 2.804(5) no .
C10 C13 2.784(5) no .
C11 C14 2.732(5) no .
S1 F1 3.483(4) no 2_665
F1 S1 3.483(4) no 2_665
F1 C19 3.247(5) no .
F2 O6 3.575(8) no 2_676
F2 C5 3.596(9) no 2_676
F2 C21 3.047(9) no 2_676
F3 F4 3.473(15) no 2_766
F3 O6 3.455(13) no 1_645
F3 C5 3.359(14) no 1_545
F3 C13 3.348(14) no 2_766
F3 C14 3.324(13) no 2_766
F3 C24 3.368(13) no 1_645
F4 F3 3.473(15) no 2_766
F4 C18 3.489(6) no 2_666
F4 C19 3.461(6) no 2_666
F4 C20 3.600(6) no 2_666
O1 C19 3.556(5) no .
O2 C5 3.477(5) no 2_676
O3 C5 3.488(5) no 1_545
O5 N2 2.924(5) no 2_665
O5 C13 3.434(5) no 1_454
O6 F2 3.575(8) no 2_676
O6 F3 3.455(13) no 1_465
O6 N3 2.864(4) no 1_565
O6 C11 3.432(5) no 1_465
N2 O5 2.924(5) no 2_665
N3 O6 2.864(4) no 1_545
C2 C6 3.402(5) no 2_676
C5 F2 3.596(9) no 2_676
C5 F3 3.359(14) no 1_565
C5 O2 3.477(5) no 2_676
C5 O3 3.488(5) no 1_565
C5 C7 3.569(6) no 2_676
C5 C10 3.497(5) no 1_565
C6 C2 3.402(5) no 2_676
C6 C7 3.404(5) no 2_676
C7 C5 3.569(6) no 2_676
C7 C6 3.404(5) no 2_676
C7 C7 3.484(5) no 2_676
C9 C10 3.570(5) no 2_766
C9 C11 3.493(6) no 2_766
C10 C5 3.497(5) no 1_545
C10 C9 3.570(5) no 2_766
C10 C14 3.473(6) no 2_766
C11 O6 3.432(5) no 1_645
C11 C9 3.493(6) no 2_766
C13 F3 3.348(14) no 2_766
C13 O5 3.434(5) no 1_656
C14 F3 3.324(13) no 2_766
C14 C10 3.473(6) no 2_766
C18 F4 3.489(6) no 2_666
C19 F1 3.247(5) no .
C19 F4 3.461(6) no 2_666
C19 O1 3.556(5) no .
C20 F4 3.600(6) no 2_666
C21 F2 3.047(9) no 2_676
C24 F3 3.368(13) no 1_465
Ru1 H2A 2.8032 no .
Ru1 H3A 2.9832 no .
S1 H2A 3.3789 no .
S1 H2B 2.6614 no .
S2 H3A 3.2795 no .
S2 H3B 2.5717 no .
F1 H2A 2.7376 no .
F1 H2B 3.2829 no .
F1 H4 2.4785 no .
F2 H3B 3.2365 no 2_666
F2 H6 2.3576 no .
F3 H11 2.4054 no .
F4 H3A 2.5086 no 2_666
F4 H3B 3.3493 no 2_666
F4 H13 2.4727 no .
O1 H2A 2.0888 no .
O1 H2B 3.4387 no .
O2 H3A 2.9767 no 2_666
O2 H3B 3.4569 no 2_666
O3 H2A 2.8890 no .
O4 H3A 2.1303 no 2_666
O4 H3B 3.4822 no 2_666
O5 H18A 3.0504 no .
O5 H18B 3.0403 no .
O5 H19A 2.6891 no .
O5 H19B 3.1519 no .
O6 H22A 3.1656 no .
O6 H22B 2.8434 no .
O6 H23A 3.1647 no .
O6 H23B 2.7687 no .
N1 H2A 2.4022 no .
N1 H2B 3.0142 no .
N1 H3A 2.3091 no .
N1 H3B 3.0464 no .
C1 H2A 3.2276 no .
C2 H4 3.2821 no .
C2 H6 3.2799 no .
C3 H5 3.2410 no .
C4 H6 3.2533 no .
C6 H4 3.2561 no .
C7 H5 3.2501 no .
C8 H3A 3.2043 no 2_666
C9 H11 3.2737 no .
C9 H13 3.2953 no .
C10 H12 3.2618 no .
C11 H13 3.2657 no .
C13 H11 3.2587 no .
C14 H3A 3.5255 no 2_666
C14 H12 3.2300 no .
C15 H3A 3.5256 no .
C17 H19A 2.8899 no .
C17 H19B 3.1934 no .
C17 H20A 3.1500 no .
C17 H20B 2.6834 no .
C18 H20A 3.2055 no .
C18 H20B 2.7206 no .
C19 H17A 3.0667 no .
C19 H17B 3.0558 no .
C20 H17A 2.8076 no .
C20 H17B 3.0923 no .
C20 H18A 3.1445 no .
C20 H18B 2.8475 no .
C21 H23A 3.2004 no .
C21 H23B 2.7435 no .
C21 H24A 2.9271 no .
C21 H24B 3.0553 no .
C22 H24A 2.7830 no .
C22 H24B 3.2175 no .
C23 H21A 3.1633 no .
C23 H21B 2.8178 no .
C24 H21A 3.0305 no .
C24 H21B 2.9515 no .
C24 H22A 3.2006 no .
C24 H22B 2.7470 no .
H4 H5 2.3368 no .
H5 H6 2.3409 no .
H11 H12 2.3337 no .
H12 H13 2.3462 no .
H17A H18A 2.7412 no .
H17A H18B 2.2234 no .
H17A H20B 2.8603 no .
H17B H18A 2.2231 no .
H17B H18B 2.7486 no .
H17B H19A 3.3007 no .
H18A H19A 2.2568 no .
H18A H19B 2.6315 no .
H18B H19A 2.8378 no .
H18B H19B 2.2567 no .
H18B H20B 2.8933 no .
H19A H20A 2.2536 no .
H19A H20B 2.8330 no .
H19B H20A 2.5005 no .
H19B H20B 2.2511 no .
H21A H22A 2.6036 no .
H21A H22B 2.2591 no .
H21A H24A 3.4054 no .
H21B H22A 2.2530 no .
H21B H22B 2.8399 no .
H21B H23B 2.8804 no .
H21B H24B 3.4800 no .
H22A H23A 2.5580 no .
H22A H23B 2.2854 no .
H22B H23A 2.2862 no .
H22B H23B 2.8615 no .
H22B H24A 2.8363 no .
H23A H24A 2.2247 no .
H23A H24B 2.6598 no .
H23B H24A 2.8299 no .
H23B H24B 2.3584 no .
Pd1 H4 3.2877 no 1_545
Pd1 H4 3.2877 no 2_665
Ru1 H19B 3.4390 no .
S1 H4 3.1094 no 2_665
S1 H17B 3.2155 no 2_665
S1 H18A 3.2611 no 2_665
S1 H19A 3.1156 no 2_665
S1 H20A 3.2830 no .
S1 H23A 3.2128 no 2_565
S2 H4 3.3917 no 1_545
S2 H18A 3.3792 no 1_545
S2 H21B 3.3567 no 1_545
S2 H23A 3.2408 no 2_565
S2 H24B 3.4373 no 2_565
F1 H12 3.0697 no 2_766
F1 H18A 3.4392 no .
F1 H19A 2.4445 no .
F1 H19B 3.3299 no .
F1 H20A 3.2304 no 2_665
F1 H22B 3.0529 no 1_655
F1 H23A 3.5031 no 1_655
F2 H18A 3.1810 no 2_676
F2 H21A 2.6761 no 2_676
F2 H21B 2.6642 no 2_676
F3 H5 2.6133 no 1_545
F3 H13 3.4747 no 2_766
F3 H24A 2.6490 no 1_645
F4 H17A 3.4565 no 1_656
F4 H18B 2.7791 no 2_666
F4 H19B 2.9318 no 2_666
F4 H20B 2.8904 no 2_666
O1 H12 2.9177 no 2_766
O1 H19A 3.3355 no .
O1 H19B 2.8897 no .
O2 H5 3.1095 no 2_676
O2 H12 3.5023 no 2_766
O3 H5 2.5907 no 1_545
O4 H19B 2.6776 no 2_666
O5 H2A 3.3884 no 2_665
O5 H2B 2.1386 no 2_665
O5 H13 2.4980 no 1_454
O5 H17A 3.2414 no 2_565
O5 H22A 3.0761 no 2_565
O6 H3A 3.2548 no 1_565
O6 H3B 2.0327 no 1_565
O6 H11 2.5515 no 1_465
N1 H19B 3.0119 no .
N1 H20A 3.3975 no .
N2 H13 3.1051 no 2_766
N2 H17B 3.4910 no 2_665
N2 H19A 3.1627 no .
N2 H19B 3.3912 no .
N2 H20A 3.5453 no .
N2 H20A 3.4373 no 2_665
N3 H11 3.4232 no 1_455
N3 H19B 3.5126 no .
N3 H20B 3.3501 no .
N3 H23A 3.5020 no 2_565
N3 H23B 3.0594 no 2_565
C1 H6 3.4539 no 2_676
C1 H12 2.7955 no 2_766
C2 H6 3.3588 no 2_676
C2 H12 2.8049 no 2_766
C3 H12 3.0924 no 2_766
C3 H19A 3.4205 no .
C3 H22B 3.1053 no 1_655
C4 H22B 2.9830 no 1_655
C4 H23A 3.4281 no 1_655
C4 H24A 3.3850 no 1_655
C6 H21A 3.3846 no 2_676
C7 H12 3.5643 no 2_766
C7 H21A 3.1976 no 2_676
C8 H5 3.0518 no 1_545
C8 H6 3.4715 no 1_545
C8 H19B 3.5815 no 2_666
C9 H5 3.1940 no 1_545
C9 H6 3.3717 no 1_545
C10 H5 2.8772 no 1_545
C11 H21A 3.4716 no 1_645
C12 H22B 3.4228 no 2_666
C13 H2A 3.5654 no 2_766
C13 H2B 3.4122 no 2_766
C13 H18B 3.4385 no 2_666
C13 H22A 3.1793 no 2_666
C13 H22B 3.5666 no 2_666
C14 H18B 3.0350 no 2_666
C15 H19A 3.5400 no .
C15 H19B 3.3738 no .
C15 H20A 3.1251 no .
C16 H23A 3.1922 no 2_565
C16 H23B 3.3851 no 2_565
C17 H2B 3.0105 no 2_665
C17 H13 3.3915 no 1_454
C17 H17A 3.3765 no 2_565
C17 H21B 3.2447 no .
C17 H22A 3.3077 no .
C18 H6 3.3721 no 2_676
C18 H21B 2.9079 no .
C18 H22A 3.4080 no .
C19 H2A 3.4941 no .
C19 H2B 3.4925 no 2_665
C20 H2B 2.9699 no 2_665
C20 H17A 3.3885 no 2_565
C20 H22A 3.1704 no 2_565
C20 H23A 3.3066 no 2_565
C20 H23B 3.3653 no 2_565
C21 H3B 2.9581 no 1_565
C21 H11 3.1331 no 1_465
C21 H18A 3.4743 no .
C21 H18B 3.3908 no .
C22 H13 3.5345 no 2_666
C22 H17A 3.4054 no .
C22 H18B 3.5224 no .
C22 H20A 3.5384 no 2_565
C22 H20B 3.3770 no 2_565
C23 H3B 3.5946 no 2_565
C23 H4 3.3823 no 1_455
C23 H20A 3.2990 no 2_565
C23 H20B 3.0755 no 2_565
C23 H24B 3.5461 no 2_575
C24 H3B 3.0756 no 1_565
C24 H4 3.5537 no 1_455
C24 H11 3.4544 no 1_465
C24 H24B 3.5298 no 2_575
H2A O5 3.3884 no 2_665
H2A C13 3.5654 no 2_766
H2A C19 3.4941 no .
H2A H12 3.1353 no 2_766
H2A H13 3.0347 no 2_766
H2A H19A 3.0177 no .
H2A H19B 3.1094 no .
H2B O5 2.1386 no 2_665
H2B C13 3.4122 no 2_766
H2B C17 3.0105 no 2_665
H2B C19 3.4925 no 2_665
H2B C20 2.9699 no 2_665
H2B H13 2.6156 no 2_766
H2B H17B 2.8618 no 2_665
H2B H19A 3.4571 no .
H2B H19A 3.2120 no 2_665
H2B H20A 2.8774 no 2_665
H3A O6 3.2548 no 1_545
H3A H11 3.2919 no 1_455
H3A H19B 2.9683 no .
H3A H20B 3.1352 no .
H3A H23B 3.4070 no 2_565
H3B O6 2.0327 no 1_545
H3B C21 2.9581 no 1_545
H3B C23 3.5946 no 2_565
H3B C24 3.0756 no 1_545
H3B H11 3.0665 no 1_455
H3B H21A 3.3266 no 1_545
H3B H21B 2.9238 no 1_545
H3B H23A 3.5805 no 2_565
H3B H23B 2.8993 no 2_565
H3B H24B 2.9186 no 1_545
H4 Pd1 3.2877 no 1_565
H4 S1 3.1094 no 2_665
H4 S2 3.3917 no 1_565
H4 C23 3.3823 no 1_655
H4 C24 3.5537 no 1_655
H4 H22B 2.9521 no 1_655
H4 H23A 2.7470 no 1_655
H4 H24A 2.8312 no 1_655
H5 F3 2.6133 no 1_565
H5 O2 3.1095 no 2_676
H5 O3 2.5907 no 1_565
H5 C8 3.0518 no 1_565
H5 C9 3.1940 no 1_565
H5 C10 2.8772 no 1_565
H5 H24A 3.3779 no 1_655
H6 C1 3.4539 no 2_676
H6 C2 3.3588 no 2_676
H6 C8 3.4715 no 1_565
H6 C9 3.3717 no 1_565
H6 C18 3.3721 no 2_676
H6 H18A 3.0102 no 2_676
H6 H18B 2.9347 no 2_676
H6 H21A 3.2559 no 2_676
H6 H21B 3.3989 no 2_676
H11 O6 2.5515 no 1_645
H11 N3 3.4232 no 1_655
H11 C21 3.1331 no 1_645
H11 C24 3.4544 no 1_645
H11 H3A 3.2919 no 1_655
H11 H3B 3.0665 no 1_655
H11 H21A 2.7243 no 1_645
H11 H24A 3.3298 no 1_645
H12 F1 3.0697 no 2_766
H12 O1 2.9177 no 2_766
H12 O2 3.5023 no 2_766
H12 C1 2.7955 no 2_766
H12 C2 2.8049 no 2_766
H12 C3 3.0924 no 2_766
H12 C7 3.5643 no 2_766
H12 H2A 3.1353 no 2_766
H12 H22B 3.0997 no 2_666
H13 F3 3.4747 no 2_766
H13 O5 2.4980 no 1_656
H13 N2 3.1051 no 2_766
H13 C17 3.3915 no 1_656
H13 C22 3.5345 no 2_666
H13 H2A 3.0347 no 2_766
H13 H2B 2.6156 no 2_766
H13 H17A 3.5284 no 1_656
H13 H17B 3.4471 no 1_656
H13 H18B 3.4765 no 2_666
H13 H22A 2.8071 no 2_666
H13 H22B 3.3766 no 2_666
H17A F4 3.4565 no 1_454
H17A O5 3.2414 no 2_565
H17A C17 3.3765 no 2_565
H17A C20 3.3885 no 2_565
H17A C22 3.4054 no .
H17A H13 3.5284 no 1_454
H17A H17A 2.7167 no 2_565
H17A H20B 2.6916 no 2_565
H17A H21B 3.1996 no .
H17A H22A 2.6227 no .
H17A H23B 3.1489 no .
H17B S1 3.2155 no 2_665
H17B N2 3.4910 no 2_665
H17B H2B 2.8618 no 2_665
H17B H13 3.4471 no 1_454
H17B H21B 3.0660 no .
H17B H22A 3.5579 no .
H17B H23B 3.4368 no .
H17B H24B 3.1022 no 2_575
H18A S1 3.2611 no 2_665
H18A S2 3.3792 no 1_565
H18A F1 3.4392 no .
H18A F2 3.1810 no 2_676
H18A C21 3.4743 no .
H18A H6 3.0102 no 2_676
H18A H21B 2.5285 no .
H18B F4 2.7791 no 2_666
H18B C13 3.4385 no 2_666
H18B C14 3.0350 no 2_666
H18B C21 3.3908 no .
H18B C22 3.5224 no .
H18B H6 2.9347 no 2_676
H18B H13 3.4765 no 2_666
H18B H21A 3.5848 no .
H18B H21B 2.7133 no .
H18B H22A 2.8229 no .
H19A S1 3.1156 no 2_665
H19A F1 2.4445 no .
H19A O1 3.3355 no .
H19A N2 3.1627 no .
H19A C3 3.4205 no .
H19A C15 3.5400 no .
H19A H2A 3.0177 no .
H19A H2B 3.4571 no .
H19A H2B 3.2120 no 2_665
H19A H20A 3.5789 no 2_665
H19B Ru1 3.4390 no .
H19B F1 3.3299 no .
H19B F4 2.9318 no 2_666
H19B O1 2.8897 no .
H19B O4 2.6776 no 2_666
H19B N1 3.0119 no .
H19B N2 3.3912 no .
H19B N3 3.5126 no .
H19B C8 3.5815 no 2_666
H19B C15 3.3738 no .
H19B H2A 3.1094 no .
H19B H3A 2.9683 no .
H20A S1 3.2830 no .
H20A F1 3.2304 no 2_665
H20A N1 3.3975 no .
H20A N2 3.5453 no .
H20A N2 3.4373 no 2_665
H20A C15 3.1251 no .
H20A C22 3.5384 no 2_565
H20A C23 3.2990 no 2_565
H20A H2B 2.8774 no 2_665
H20A H19A 3.5789 no 2_665
H20A H22A 3.1685 no 2_565
H20A H23A 2.7583 no 2_565
H20A H23B 3.2822 no 2_565
H20B F4 2.8904 no 2_666
H20B N3 3.3501 no .
H20B C22 3.3770 no 2_565
H20B C23 3.0755 no 2_565
H20B H3A 3.1352 no .
H20B H17A 2.6916 no 2_565
H20B H22A 2.8117 no 2_565
H20B H23A 2.9686 no 2_565
H20B H23B 2.6097 no 2_565
H21A F2 2.6761 no 2_676
H21A C6 3.3846 no 2_676
H21A C7 3.1976 no 2_676
H21A C11 3.4716 no 1_465
H21A H3B 3.3266 no 1_565
H21A H6 3.2559 no 2_676
H21A H11 2.7243 no 1_465
H21A H18B 3.5848 no .
H21B S2 3.3567 no 1_565
H21B F2 2.6642 no 2_676
H21B C17 3.2447 no .
H21B C18 2.9079 no .
H21B H3B 2.9238 no 1_565
H21B H6 3.3989 no 2_676
H21B H17A 3.1996 no .
H21B H17B 3.0660 no .
H21B H18A 2.5285 no .
H21B H18B 2.7133 no .
H22A O5 3.0761 no 2_565
H22A C13 3.1793 no 2_666
H22A C17 3.3077 no .
H22A C18 3.4080 no .
H22A C20 3.1704 no 2_565
H22A H13 2.8071 no 2_666
H22A H17A 2.6227 no .
H22A H17B 3.5579 no .
H22A H18B 2.8229 no .
H22A H20A 3.1685 no 2_565
H22A H20B 2.8117 no 2_565
H22B F1 3.0529 no 1_455
H22B C3 3.1053 no 1_455
H22B C4 2.9830 no 1_455
H22B C12 3.4228 no 2_666
H22B C13 3.5666 no 2_666
H22B H4 2.9521 no 1_455
H22B H12 3.0997 no 2_666
H22B H13 3.3766 no 2_666
H23A S1 3.2128 no 2_565
H23A S2 3.2408 no 2_565
H23A F1 3.5031 no 1_455
H23A N3 3.5020 no 2_565
H23A C4 3.4281 no 1_455
H23A C16 3.1922 no 2_565
H23A C20 3.3066 no 2_565
H23A H3B 3.5805 no 2_565
H23A H4 2.7470 no 1_455
H23A H20A 2.7583 no 2_565
H23A H20B 2.9686 no 2_565
H23B N3 3.0594 no 2_565
H23B C16 3.3851 no 2_565
H23B C20 3.3653 no 2_565
H23B H3A 3.4070 no 2_565
H23B H3B 2.8993 no 2_565
H23B H17A 3.1489 no .
H23B H17B 3.4368 no .
H23B H20A 3.2822 no 2_565
H23B H20B 2.6097 no 2_565
H23B H24B 2.7878 no 2_575
H24A F3 2.6490 no 1_465
H24A C4 3.3850 no 1_455
H24A H4 2.8312 no 1_455
H24A H5 3.3779 no 1_455
H24A H11 3.3298 no 1_465
H24B S2 3.4373 no 2_565
H24B C23 3.5461 no 2_575
H24B C24 3.5298 no 2_575
H24B H3B 2.9186 no 1_565
H24B H17B 3.1022 no 2_575
H24B H23B 2.7878 no 2_575
H24B H24B 3.0094 no 2_575
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2A O1 . 2.920(4) 0.853 2.089 164.4 no
N2 H2B O5 2_665 2.924(5) 0.789 2.139 173.9 no
N3 H3A O4 2_666 2.854(4) 0.774 2.130 155.8 no
N3 H3B O6 1_545 2.864(4) 0.859 2.033 162.6 no
