#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/68/4066809.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_4066809
loop_
_publ_author_name
'Micallef, Leanne S.'
'Loughrey, Bradley T.'
'Healy, Peter C.'
'Parsons, Peter G.'
'Williams, Michael L.'
_publ_section_title
;
 Synthesis, Spectroscopic Characterization, and Cytotoxic Evaluation of
 Pentasubstituted Ruthenocenyl Esters
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6237
_journal_paper_doi               10.1021/om100645y
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C15 H9 O10 Ru, H2 O, K'
_chemical_formula_sum            'C15 H11 K O11 Ru'
_chemical_formula_weight         507.41
_chemical_name_systematic
; 
potassium 1,2,3,4-tetra(carboxylic acid)ruthenocene carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 97.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.812(4)
_cell_length_b                   16.115(4)
_cell_length_c                   24.011(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.98
_cell_measurement_theta_min      19.86
_cell_volume                     3379.0(19)
_computing_cell_refinement       'MSC/AFC7 Diffractometer Control (MSC, 1999)'
_computing_data_collection       'MSC/AFC7 Diffractometer Control (MSC, 1999)'
_computing_data_reduction        'teXsan for Windows (MSC, 2001)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material
'teXsan for Windows (MSC, 2001); PLATON (Spek, 2003)'
_computing_structure_refinement
'teXsan for Windows (MSC, 2001); SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'teXsan for Windows (MSC, 2001)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6363
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        7.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.2376
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00022(11)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0353
_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)+(0.0502P)²+6.6517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                4203
_reflns_number_total             5948
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om100645y_si_002.cif
_cod_data_source_block           3_330mw15
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4066809
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ru1 Ru Uani 0.90816(5) 0.71083(3) 0.89341(2) 1.000 0.0231(1)
Ru2 Ru Uani 0.61756(5) 0.87146(2) 0.61863(2) 1.000 0.0224(1)
K1 K Uani 0.38908(16) 0.99054(8) 0.85030(7) 1.000 0.0487(5)
K2 K Uani 0.87770(14) 1.09894(8) 0.84651(6) 1.000 0.0370(4)
O111 O Uani 0.7113(5) 0.9682(2) 0.88843(17) 1.000 0.0427(14)
O112 O Uani 0.8237(5) 0.8989(2) 0.96336(15) 1.000 0.0398(14)
O121 O Uani 0.5229(5) 0.8227(3) 0.9192(2) 1.000 0.0592(19)
O122 O Uani 0.4497(5) 0.7048(3) 0.8787(2) 1.000 0.0576(19)
O131 O Uani 0.5399(5) 0.6153(3) 0.8086(2) 1.000 0.0544(17)
O132 O Uani 0.7102(5) 0.6016(3) 0.75167(18) 1.000 0.0487(17)
O141 O Uani 1.1153(5) 0.7516(3) 0.7621(2) 1.000 0.0628(17)
O142 O Uani 0.9552(5) 0.6545(3) 0.73583(17) 1.000 0.0428(14)
O151 O Uani 1.0433(5) 0.9413(3) 0.88021(19) 1.000 0.0464(16)
O152 O Uani 1.1689(5) 0.8699(3) 0.8245(2) 1.000 0.0578(17)
O311 O Uani 0.8069(5) 0.6171(2) 0.61218(17) 1.000 0.0413(14)
O312 O Uani 0.7237(5) 0.7078(3) 0.54339(15) 1.000 0.0403(14)
O321 O Uani 1.0280(5) 0.7570(3) 0.60561(16) 1.000 0.0399(14)
O322 O Uani 1.0812(6) 0.8827(3) 0.6366(2) 1.000 0.0648(19)
O331 O Uani 0.9754(6) 0.9727(3) 0.7041(2) 1.000 0.0619(19)
O332 O Uani 0.7973(6) 0.9845(3) 0.75819(19) 1.000 0.0543(17)
O341 O Uani 0.4157(5) 0.8191(3) 0.7521(2) 1.000 0.0589(17)
O342 O Uani 0.5543(5) 0.9289(3) 0.77133(18) 1.000 0.0515(17)
O351 O Uani 0.4802(5) 0.6466(2) 0.62217(17) 1.000 0.0405(12)
O352 O Uani 0.3671(5) 0.7027(3) 0.6881(2) 1.000 0.0521(16)
C11 C Uani 0.7952(6) 0.8316(3) 0.8736(2) 1.000 0.0256(17)
C12 C Uani 0.6875(5) 0.7663(3) 0.8600(2) 1.000 0.0257(16)
C13 C Uani 0.7428(6) 0.7137(3) 0.8179(2) 1.000 0.0243(16)
C14 C Uani 0.8898(6) 0.7481(3) 0.80671(19) 1.000 0.0233(16)
C15 C Uani 0.9209(6) 0.8213(3) 0.8420(2) 1.000 0.0254(17)
C21 C Uani 1.0473(7) 0.7066(4) 0.9759(2) 1.000 0.0407(19)
C22 C Uani 0.9206(7) 0.6549(4) 0.9767(2) 1.000 0.043(2)
C23 C Uani 0.9259(8) 0.5917(4) 0.9369(3) 1.000 0.051(2)
C24 C Uani 1.0592(10) 0.6046(4) 0.9107(3) 1.000 0.059(3)
C25 C Uani 1.1317(7) 0.6761(5) 0.9354(3) 1.000 0.047(2)
C31 C Uani 0.7345(6) 0.7533(3) 0.63713(19) 1.000 0.0224(14)
C32 C Uani 0.8405(6) 0.8185(3) 0.6530(2) 1.000 0.0256(17)
C33 C Uani 0.7798(6) 0.8698(3) 0.6946(2) 1.000 0.0250(17)
C34 C Uani 0.6347(6) 0.8325(3) 0.7050(2) 1.000 0.0229(16)
C35 C Uani 0.6082(6) 0.7596(3) 0.6686(2) 1.000 0.0235(16)
C41 C Uani 0.5234(8) 0.8847(4) 0.5308(2) 1.000 0.048(2)
C42 C Uani 0.6213(7) 0.9519(4) 0.5458(2) 1.000 0.0402(19)
C43 C Uani 0.5610(8) 0.9972(3) 0.5886(3) 1.000 0.0397(19)
C44 C Uani 0.4266(7) 0.9561(4) 0.5996(3) 1.000 0.045(2)
C45 C Uani 0.4019(7) 0.8869(4) 0.5643(3) 1.000 0.047(2)
C111 C Uani 0.7717(6) 0.9061(3) 0.9096(2) 1.000 0.0303(17)
C121 C Uani 0.5447(6) 0.7659(4) 0.8879(2) 1.000 0.0358(19)
C131 C Uani 0.6595(7) 0.6385(3) 0.7919(2) 1.000 0.0337(17)
C141 C Uani 0.9945(7) 0.7162(4) 0.7668(2) 1.000 0.0333(17)
C151 C Uani 1.0504(6) 0.8818(3) 0.8498(2) 1.000 0.0330(17)
C311 C Uani 0.7598(6) 0.6844(3) 0.5967(2) 1.000 0.0320(17)
C321 C Uani 0.9934(6) 0.8177(4) 0.6300(2) 1.000 0.0320(17)
C331 C Uani 0.8563(7) 0.9472(3) 0.7198(2) 1.000 0.0358(17)
C341 C Uani 0.5275(7) 0.8611(4) 0.7444(2) 1.000 0.0344(17)
C351 C Uani 0.4786(6) 0.6995(3) 0.6587(2) 1.000 0.0319(17)
O41 O Uani 0.7921(13) 1.0283(5) 1.0164(4) 1.000 0.231(6)
O42 O Uani 0.6507(6) 1.1664(4) 0.9916(2) 1.000 0.075(2)
H21 H Uiso 1.07150 0.75420 0.99830 1.000 0.0460
H22 H Uiso 0.84460 0.66070 1.00060 1.000 0.0480
H23 H Uiso 0.85270 0.54810 0.92870 1.000 0.0590
H24 H Uiso 1.09450 0.57130 0.88220 1.000 0.0670
H25 H Uiso 1.22330 0.70020 0.92560 1.000 0.0540
H41 H Uiso 0.53440 0.84420 0.50300 1.000 0.0540
H42 H Uiso 0.71110 0.96570 0.53030 1.000 0.0470
H43 H Uiso 0.60290 1.04590 0.60700 1.000 0.0440
H44 H Uiso 0.36460 0.97280 0.62670 1.000 0.0510
H45 H Uiso 0.32000 0.84810 0.56310 1.000 0.0520
H112 H Uiso 0.80760 0.94470 0.98030 1.000 0.0470
H122 H Uiso 0.48350 0.67020 0.85580 1.000 0.0680
H142 H Uiso 0.86860 0.63570 0.74360 1.000 0.0510
H152 H Uiso 1.15660 0.82490 0.80490 1.000 0.0690
H312 H Uiso 0.73910 0.66700 0.52160 1.000 0.0480
H322 H Uiso 1.03790 0.92010 0.65480 1.000 0.0770
H342 H Uiso 0.63530 0.95170 0.76150 1.000 0.0610
H352 H Uiso 0.38230 0.74320 0.71180 1.000 0.0620
H411 H Uiso 0.84250 1.03700 1.04970 1.000 0.2450
H412 H Uiso 0.74340 1.07380 1.00860 1.000 0.2450
H421 H Uiso 0.58460 1.16870 1.01740 1.000 0.0890
H422 H Uiso 0.59580 1.15960 0.95720 1.000 0.0890
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
K K 0.2009 0.2494 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 0 2
1 -2 5
1 -3 3
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
C11 Ru1 C12 37.79(19) . . yes
C11 Ru1 C13 64.42(18) . . yes
C11 Ru1 C14 64.68(18) . . yes
C11 Ru1 C15 38.14(19) . . yes
C11 Ru1 C21 113.9(2) . . yes
C11 Ru1 C22 121.8(2) . . yes
C11 Ru1 C23 151.7(2) . . yes
C11 Ru1 C24 169.0(3) . . yes
C11 Ru1 C25 133.2(3) . . yes
C12 Ru1 C13 38.90(18) . . yes
C12 Ru1 C14 65.42(19) . . yes
C12 Ru1 C15 64.52(19) . . yes
C12 Ru1 C21 135.0(2) . . yes
C12 Ru1 C22 115.9(2) . . yes
C12 Ru1 C23 122.5(2) . . yes
C12 Ru1 C24 151.8(2) . . yes
C12 Ru1 C25 169.7(2) . . yes
C13 Ru1 C14 39.7(2) . . yes
C13 Ru1 C15 65.71(19) . . yes
C13 Ru1 C21 172.0(2) . . yes
C13 Ru1 C22 136.1(2) . . yes
C13 Ru1 C23 114.6(2) . . yes
C13 Ru1 C24 120.1(2) . . yes
C13 Ru1 C25 149.7(2) . . yes
C14 Ru1 C15 39.32(18) . . yes
C14 Ru1 C21 147.7(2) . . yes
C14 Ru1 C22 171.7(2) . . yes
C14 Ru1 C23 134.4(2) . . yes
C14 Ru1 C24 111.7(2) . . yes
C14 Ru1 C25 118.0(2) . . yes
C15 Ru1 C21 118.3(2) . . yes
C15 Ru1 C22 149.0(2) . . yes
C15 Ru1 C23 170.1(2) . . yes
C15 Ru1 C24 132.5(3) . . yes
C15 Ru1 C25 111.3(2) . . yes
C21 Ru1 C22 37.2(2) . . yes
C21 Ru1 C23 62.8(3) . . yes
C21 Ru1 C24 63.1(3) . . yes
C21 Ru1 C25 37.3(2) . . yes
C22 Ru1 C23 37.5(2) . . yes
C22 Ru1 C24 63.0(3) . . yes
C22 Ru1 C25 62.3(2) . . yes
C23 Ru1 C24 38.1(3) . . yes
C23 Ru1 C25 63.0(3) . . yes
C24 Ru1 C25 37.9(3) . . yes
C31 Ru2 C32 37.92(19) . . yes
C31 Ru2 C33 64.95(18) . . yes
C31 Ru2 C34 65.11(18) . . yes
C31 Ru2 C35 38.33(19) . . yes
C31 Ru2 C41 113.1(2) . . yes
C31 Ru2 C42 128.7(2) . . yes
C31 Ru2 C43 163.1(2) . . yes
C31 Ru2 C44 157.6(2) . . yes
C31 Ru2 C45 125.0(2) . . yes
C32 Ru2 C33 38.90(19) . . yes
C32 Ru2 C34 65.24(19) . . yes
C32 Ru2 C35 64.46(19) . . yes
C32 Ru2 C41 127.5(2) . . yes
C32 Ru2 C42 115.0(2) . . yes
C32 Ru2 C43 129.5(2) . . yes
C32 Ru2 C44 162.4(2) . . yes
C32 Ru2 C45 159.5(2) . . yes
C33 Ru2 C34 39.7(2) . . yes
C33 Ru2 C35 66.02(19) . . yes
C33 Ru2 C41 160.8(2) . . yes
C33 Ru2 C42 127.2(2) . . yes
C33 Ru2 C43 112.7(2) . . yes
C33 Ru2 C44 126.4(2) . . yes
C33 Ru2 C45 159.3(2) . . yes
C34 Ru2 C35 39.56(18) . . yes
C34 Ru2 C41 158.9(2) . . yes
C34 Ru2 C42 159.9(2) . . yes
C34 Ru2 C43 124.9(2) . . yes
C34 Ru2 C44 109.8(2) . . yes
C34 Ru2 C45 123.7(2) . . yes
C35 Ru2 C41 125.5(2) . . yes
C35 Ru2 C42 160.3(2) . . yes
C35 Ru2 C43 158.0(2) . . yes
C35 Ru2 C44 123.6(2) . . yes
C35 Ru2 C45 109.4(2) . . yes
C41 Ru2 C42 37.6(2) . . yes
C41 Ru2 C43 63.1(2) . . yes
C41 Ru2 C44 63.1(3) . . yes
C41 Ru2 C45 38.3(3) . . yes
C42 Ru2 C43 38.0(2) . . yes
C42 Ru2 C44 63.3(2) . . yes
C42 Ru2 C45 63.6(2) . . yes
C43 Ru2 C44 37.9(3) . . yes
C43 Ru2 C45 63.4(3) . . yes
C44 Ru2 C45 37.7(3) . . yes
O111 K1 O342 65.24(13) . . yes
O111 K1 O152 128.01(13) . 1_455 yes
O111 K1 O132 119.32(13) . 2_656 yes
O111 K1 O311 126.29(12) . 2_656 yes
O111 K1 O351 71.46(12) . 2_656 yes
O152 K1 O342 90.69(15) 1_455 . yes
O132 K1 O342 77.24(14) 2_656 . yes
O311 K1 O342 150.41(14) 2_656 . yes
O342 K1 O351 104.45(14) . 2_656 yes
O132 K1 O152 96.62(14) 2_656 1_455 yes
O152 K1 O311 97.79(14) 1_455 2_656 yes
O152 K1 O351 159.77(14) 1_455 2_656 yes
O132 K1 O311 73.66(12) 2_656 2_656 yes
O132 K1 O351 74.29(13) 2_656 2_656 yes
O311 K1 O351 62.52(12) 2_656 2_656 yes
O111 K2 O151 61.82(13) . . yes
O111 K2 O332 72.02(13) . . yes
O111 K2 O352 97.85(14) . 2_656 yes
O111 K2 O142 147.80(14) . 2_756 yes
O111 K2 O311 118.85(12) . 2_756 yes
O111 K2 O321 130.88(13) . 2_756 yes
O151 K2 O332 73.31(14) . . yes
O151 K2 O352 158.14(14) . 2_656 yes
O142 K2 O151 100.45(14) 2_756 . yes
O151 K2 O311 64.72(12) . 2_756 yes
O151 K2 O321 122.77(13) . 2_756 yes
O332 K2 O352 93.55(15) . 2_656 yes
O142 K2 O332 77.24(15) 2_756 . yes
O311 K2 O332 117.69(14) 2_756 . yes
O321 K2 O332 155.33(14) 2_756 . yes
O142 K2 O352 93.32(14) 2_756 2_656 yes
O311 K2 O352 136.89(13) 2_756 2_656 yes
O321 K2 O352 75.91(14) 2_756 2_656 yes
O142 K2 O311 68.07(13) 2_756 2_756 yes
O142 K2 O321 81.13(13) 2_756 2_756 yes
O311 K2 O321 63.34(12) 2_756 2_756 yes
K1 O111 K2 109.21(13) . . yes
K1 O111 C111 126.4(3) . . yes
K2 O111 C111 123.0(4) . . yes
K1 O132 C131 142.4(4) 2_646 . yes
K2 O142 C141 123.1(4) 2_746 . yes
K2 O151 C151 124.9(4) . . yes
K1 O152 C151 112.3(3) 1_655 . yes
C111 O112 H112 109.00 . . no
C121 O122 H122 109.00 . . no
C141 O142 H142 109.00 . . no
K2 O142 H142 128.00 2_746 . no
K1 O152 H152 138.00 1_655 . no
C151 O152 H152 109.00 . . no
K1 O311 C311 122.4(4) 2_646 . yes
K1 O311 K2 114.58(13) 2_646 2_746 yes
K2 O311 C311 118.9(3) 2_746 . yes
K2 O321 C321 127.3(3) 2_746 . yes
K2 O332 C331 140.2(4) . . yes
H411 O41 H412 104.00 . . no
K1 O342 C341 125.8(4) . . yes
K1 O351 C351 119.9(3) 2_646 . yes
K2 O352 C351 115.7(4) 2_646 . yes
C311 O312 H312 109.00 . . no
C321 O322 H322 109.00 . . no
K1 O342 H342 125.00 . . no
C341 O342 H342 109.00 . . no
C351 O352 H352 109.00 . . no
K2 O352 H352 134.00 2_646 . no
H421 O42 H422 108.00 . . no
C12 C11 C15 109.3(4) . . no
Ru1 C11 C111 132.1(3) . . yes
Ru1 C11 C15 69.8(3) . . yes
C12 C11 C111 125.5(5) . . no
Ru1 C11 C12 70.5(3) . . yes
C15 C11 C111 124.8(4) . . no
C11 C12 C13 108.4(4) . . no
C11 C12 C121 118.2(4) . . no
Ru1 C12 C121 126.1(3) . . yes
Ru1 C12 C11 71.7(3) . . yes
C13 C12 C121 133.4(5) . . no
Ru1 C12 C13 69.7(3) . . yes
C12 C13 C131 124.5(5) . . no
C14 C13 C131 128.4(4) . . no
Ru1 C13 C12 71.4(3) . . yes
Ru1 C13 C14 69.5(3) . . yes
C12 C13 C14 107.1(4) . . no
Ru1 C13 C131 124.3(3) . . yes
C13 C14 C141 128.2(5) . . no
Ru1 C14 C141 123.2(4) . . yes
Ru1 C14 C15 71.3(3) . . yes
C13 C14 C15 107.6(4) . . no
Ru1 C14 C13 70.8(3) . . yes
C15 C14 C141 124.2(5) . . no
Ru1 C15 C14 69.4(3) . . yes
Ru1 C15 C151 124.0(3) . . yes
C11 C15 C14 107.6(4) . . no
Ru1 C15 C11 72.1(3) . . yes
C14 C15 C151 133.1(5) . . no
C11 C15 C151 119.3(4) . . no
Ru1 C21 C25 70.4(3) . . yes
C22 C21 C25 107.6(5) . . no
Ru1 C21 C22 71.2(3) . . yes
Ru1 C22 C21 71.5(3) . . yes
Ru1 C22 C23 71.2(3) . . yes
C21 C22 C23 109.0(5) . . no
Ru1 C23 C24 70.7(4) . . yes
Ru1 C23 C22 71.3(4) . . yes
C22 C23 C24 107.5(6) . . no
C23 C24 C25 106.8(6) . . no
Ru1 C24 C25 70.6(4) . . yes
Ru1 C24 C23 71.2(4) . . yes
C21 C25 C24 109.2(6) . . no
Ru1 C25 C21 72.3(4) . . yes
Ru1 C25 C24 71.5(4) . . yes
C32 C31 C35 109.6(4) . . no
Ru2 C31 C32 71.7(3) . . yes
Ru2 C31 C35 70.5(3) . . yes
Ru2 C31 C311 128.1(3) . . yes
C32 C31 C311 124.5(5) . . no
C35 C31 C311 125.7(4) . . no
C33 C32 C321 132.8(5) . . no
Ru2 C32 C31 70.4(3) . . yes
Ru2 C32 C33 69.2(3) . . yes
Ru2 C32 C321 131.0(3) . . yes
C31 C32 C321 118.5(4) . . no
C31 C32 C33 108.4(4) . . no
C32 C33 C331 124.2(5) . . no
C34 C33 C331 128.7(5) . . no
Ru2 C33 C331 122.6(3) . . yes
Ru2 C33 C32 71.9(3) . . yes
Ru2 C33 C34 69.8(3) . . yes
C32 C33 C34 107.1(4) . . no
Ru2 C34 C33 70.5(3) . . yes
C33 C34 C341 128.4(5) . . no
Ru2 C34 C341 123.4(4) . . yes
C33 C34 C35 107.5(4) . . no
Ru2 C34 C35 71.0(3) . . yes
C35 C34 C341 124.1(5) . . no
C31 C35 C34 107.4(4) . . no
C31 C35 C351 120.2(4) . . no
Ru2 C35 C351 122.4(3) . . yes
Ru2 C35 C31 71.2(3) . . yes
Ru2 C35 C34 69.5(3) . . yes
C34 C35 C351 132.3(5) . . no
Ru2 C41 C45 70.9(3) . . yes
Ru2 C41 C42 71.6(3) . . yes
C42 C41 C45 108.6(5) . . no
C41 C42 C43 107.8(5) . . no
Ru2 C42 C43 71.2(3) . . yes
Ru2 C42 C41 70.8(3) . . yes
C42 C43 C44 107.4(5) . . no
Ru2 C43 C42 70.8(3) . . yes
Ru2 C43 C44 70.3(3) . . yes
Ru2 C44 C45 71.3(4) . . yes
Ru2 C44 C43 71.8(3) . . yes
C43 C44 C45 109.1(6) . . no
Ru2 C45 C44 71.0(4) . . yes
C41 C45 C44 107.1(6) . . no
Ru2 C45 C41 70.9(3) . . yes
O111 C111 O112 124.0(5) . . yes
O111 C111 C11 120.2(4) . . yes
O112 C111 C11 115.8(4) . . yes
O122 C121 C12 119.3(5) . . yes
C22 C21 H21 127.00 . . no
C25 C21 H21 126.00 . . no
O121 C121 C12 118.9(5) . . yes
O121 C121 O122 121.8(5) . . yes
Ru1 C21 H21 123.00 . . no
Ru1 C22 H22 124.00 . . no
C23 C22 H22 125.00 . . no
C21 C22 H22 126.00 . . no
C24 C23 H23 126.00 . . no
Ru1 C23 H23 123.00 . . no
C22 C23 H23 126.00 . . no
C25 C24 H24 126.00 . . no
Ru1 C24 H24 124.00 . . no
C23 C24 H24 127.00 . . no
C21 C25 H25 125.00 . . no
Ru1 C25 H25 122.00 . . no
C24 C25 H25 125.00 . . no
O131 C131 C13 119.9(5) . . yes
O132 C131 C13 119.4(5) . . yes
O131 C131 O132 120.6(5) . . yes
C45 C41 H41 125.00 . . no
O141 C141 C14 120.9(5) . . yes
C42 C41 H41 127.00 . . no
Ru2 C41 H41 124.00 . . no
O142 C141 C14 120.0(5) . . yes
O141 C141 O142 119.0(5) . . yes
C43 C42 H42 125.00 . . no
C41 C42 H42 127.00 . . no
Ru2 C42 H42 124.00 . . no
Ru2 C43 H43 124.00 . . no
C44 C43 H43 126.00 . . no
C42 C43 H43 127.00 . . no
Ru2 C44 H44 123.00 . . no
C43 C44 H44 125.00 . . no
C45 C44 H44 126.00 . . no
C41 C45 H45 126.00 . . no
Ru2 C45 H45 123.00 . . no
C44 C45 H45 127.00 . . no
O152 C151 C15 119.8(4) . . yes
O151 C151 C15 119.5(5) . . yes
O151 C151 O152 120.8(5) . . yes
O311 C311 C31 122.6(4) . . yes
O312 C311 C31 111.9(4) . . yes
O311 C311 O312 125.5(5) . . yes
O322 C321 C32 119.4(5) . . yes
O321 C321 O322 122.0(5) . . yes
O321 C321 C32 118.6(5) . . yes
O331 C331 O332 120.9(5) . . yes
O332 C331 C33 118.7(5) . . yes
O331 C331 C33 120.5(5) . . yes
O341 C341 O342 119.5(5) . . yes
O342 C341 C34 119.7(5) . . yes
O341 C341 C34 120.8(5) . . yes
O352 C351 C35 120.8(4) . . yes
O351 C351 C35 119.0(5) . . yes
O351 C351 O352 120.3(5) . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C11 2.209(5) . yes
Ru1 C12 2.192(5) . yes
Ru1 C13 2.169(5) . yes
Ru1 C14 2.152(5) . yes
Ru1 C15 2.178(5) . yes
Ru1 C21 2.187(5) . yes
Ru1 C22 2.183(5) . yes
Ru1 C23 2.181(7) . yes
Ru1 C24 2.174(7) . yes
Ru1 C25 2.163(7) . yes
Ru2 C31 2.182(5) . yes
Ru2 C32 2.199(5) . yes
Ru2 C33 2.162(5) . yes
Ru2 C34 2.153(5) . yes
Ru2 C35 2.173(5) . yes
Ru2 C41 2.171(5) . yes
Ru2 C42 2.181(6) . yes
Ru2 C43 2.186(5) . yes
Ru2 C44 2.167(6) . yes
Ru2 C45 2.171(7) . yes
K1 O111 2.887(5) . yes
K1 O342 2.728(5) . yes
K1 O152 2.758(5) 1_455 yes
K1 O132 3.064(5) 2_656 yes
K1 O311 2.893(4) 2_656 yes
K1 O351 2.808(4) 2_656 yes
K2 O111 2.828(4) . yes
K2 O151 2.987(5) . yes
K2 O332 2.828(5) . yes
K2 O352 2.768(5) 2_656 yes
K2 O142 2.767(5) 2_756 yes
K2 O311 2.838(5) 2_756 yes
K2 O321 2.871(5) 2_756 yes
O111 C111 1.213(6) . yes
O112 C111 1.316(6) . yes
O121 C121 1.216(8) . yes
O122 C121 1.292(8) . yes
O131 C131 1.235(7) . yes
O132 C131 1.266(7) . yes
O141 C141 1.226(8) . yes
O142 C141 1.262(7) . yes
O151 C151 1.212(7) . yes
O152 C151 1.291(7) . yes
O112 H112 0.8600 . no
O122 H122 0.8600 . no
O142 H142 0.8600 . no
O152 H152 0.8600 . no
O311 C311 1.202(6) . yes
O312 C311 1.332(6) . yes
O321 C321 1.200(8) . yes
O322 C321 1.299(8) . yes
O331 C331 1.232(8) . yes
O332 C331 1.269(7) . yes
O41 H412 0.8600 . no
O41 H411 0.8700 . no
O341 C341 1.230(8) . yes
O342 C341 1.276(8) . yes
O351 C351 1.225(6) . yes
O352 C351 1.285(7) . yes
O312 H312 0.8600 . no
O322 H322 0.8600 . no
O342 H342 0.8600 . no
O352 H352 0.8600 . no
O42 H421 0.9100 . no
O42 H422 0.9100 . no
C11 C12 1.425(7) . no
C11 C111 1.510(7) . no
C11 C15 1.434(7) . no
C12 C13 1.453(7) . no
C12 C121 1.503(7) . no
C13 C131 1.508(7) . no
C13 C14 1.467(7) . no
C14 C15 1.457(7) . no
C14 C141 1.507(8) . no
C15 C151 1.494(7) . no
C21 C22 1.395(9) . no
C21 C25 1.391(9) . no
C22 C23 1.402(9) . no
C23 C24 1.420(11) . no
C24 C25 1.409(10) . no
C31 C32 1.424(7) . no
C31 C35 1.430(7) . no
C31 C311 1.511(7) . no
C32 C321 1.523(7) . no
C32 C33 1.453(7) . no
C33 C34 1.464(7) . no
C33 C331 1.506(7) . no
C34 C341 1.496(8) . no
C34 C35 1.464(7) . no
C35 C351 1.492(7) . no
C41 C45 1.423(9) . no
C41 C42 1.401(9) . no
C42 C43 1.420(9) . no
C43 C44 1.412(9) . no
C44 C45 1.400(9) . no
C21 H21 0.9400 . no
C22 H22 0.9400 . no
C23 H23 0.9600 . no
C24 H24 0.9500 . no
C25 H25 0.9500 . no
C41 H41 0.9500 . no
C42 H42 0.9400 . no
C43 H43 0.9500 . no
C44 H44 0.9400 . no
C45 H45 0.9500 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ru2 H342 3.6500 . no
K1 O121 3.305(5) . no
K1 C121 3.933(7) . no
K1 O41 3.775(10) 3_677 no
K1 H411 3.3800 3_677 no
O41 O111 3.210(10) . no
O41 O112 2.479(9) . no
O41 C111 3.219(10) . no
O41 O151 2.746(11) 3_777 no
O41 K1 3.775(10) 3_677 no
O41 O42 2.581(11) . no
O42 O351 2.838(6) 2_656 no
O42 C21 3.365(9) 3_777 no
O42 O41 2.581(11) . no
O42 O121 2.799(7) 3_677 no
O111 O121 3.021(6) . no
O111 O41 3.210(10) . no
O111 O151 2.990(6) . no
O111 O342 3.030(6) . no
O112 O151 3.038(6) . no
O112 O121 2.984(6) . no
O112 O312 2.807(6) 4_565 no
O112 O41 2.479(9) . no
O121 K1 3.305(5) . no
O121 O112 2.984(6) . no
O121 C111 2.608(7) . no
O121 O111 3.021(6) . no
O121 O42 2.799(7) 3_677 no
O122 C25 3.308(8) 1_455 no
O122 C131 3.152(7) . no
O122 O131 2.430(7) . no
O131 O122 2.430(7) . no
O131 C121 3.082(8) . no
O131 C43 3.331(8) 2_646 no
O131 C44 3.370(8) 2_646 no
O132 C35 3.285(7) . no
O132 C141 3.094(8) . no
O132 C351 3.228(7) . no
O132 O142 2.398(6) . no
O141 C151 3.080(7) . no
O141 O352 3.124(7) 1_655 no
O141 O341 2.901(7) 1_655 no
O41 H112 1.6200 . no
O141 C321 3.382(7) . no
O141 O152 2.432(7) . no
O41 H421 2.9100 . no
O142 O311 3.138(6) . no
O142 C31 3.271(7) . no
O142 C131 3.100(8) . no
O42 H412 1.7200 . no
O42 H21 2.7400 3_777 no
O142 O132 2.398(6) . no
O42 H411 2.9200 . no
O142 C32 3.380(7) . no
O151 O41 2.746(11) 3_777 no
O151 O111 2.990(6) . no
O151 C111 2.646(7) . no
O151 O311 3.121(6) 2_756 no
O151 O112 3.038(6) . no
O152 C141 3.138(8) . no
O152 O341 3.071(7) 1_655 no
O152 O141 2.432(7) . no
O112 H312 1.9800 4_565 no
O121 H312 2.9100 4_565 no
O121 H421 1.9000 3_677 no
O122 H43 2.6300 2_646 no
O122 H25 2.4200 1_455 no
O131 H44 2.8400 2_646 no
O131 H43 2.7600 2_646 no
O131 H122 1.5700 . no
O132 H142 1.5400 . no
O141 H152 1.5800 . no
O141 H352 2.7900 1_655 no
O151 H411 1.8700 3_777 no
O311 O151 3.121(6) 2_746 no
O311 O351 2.959(6) . no
O311 O142 3.138(6) . no
O311 O321 2.998(6) . no
O312 O321 2.997(6) . no
O312 C41 3.345(8) . no
O312 C22 3.349(8) 4_564 no
O312 O351 3.200(6) . no
O312 O112 2.807(6) 4_564 no
O321 C21 3.196(6) 4_564 no
O321 O312 2.997(6) . no
O321 C311 2.620(7) . no
O321 O311 2.998(6) . no
O322 C331 3.172(8) . no
O322 O331 2.450(7) . no
O331 C321 3.083(8) . no
O331 O322 2.450(7) . no
O332 C15 3.401(7) . no
O332 O342 2.381(7) . no
O332 C341 3.083(8) . no
O332 C151 3.352(7) . no
O341 O152 3.071(7) 1_455 no
O341 C12 3.393(7) . no
O341 C351 3.063(7) . no
O341 O352 2.426(7) . no
O341 C121 3.416(7) . no
O341 O141 2.901(7) 1_455 no
O342 C11 3.406(7) . no
O342 C331 3.095(8) . no
O342 O332 2.381(7) . no
O342 O111 3.030(6) . no
O351 O311 2.959(6) . no
O351 C311 2.687(7) . no
O351 O42 2.838(6) 2_646 no
O351 O312 3.200(6) . no
O352 O341 2.426(7) . no
O352 O141 3.124(7) 1_455 no
O352 C341 3.135(8) . no
O312 H422 2.9200 2_646 no
O312 H22 2.6400 4_564 no
O312 H41 2.8500 . no
O321 H21 2.6600 4_564 no
O331 H24 2.6200 2_756 no
O331 H322 1.6100 . no
O332 H342 1.5300 . no
O341 H152 2.7600 1_455 no
O341 H352 1.5600 . no
O351 H422 1.9400 2_646 no
C11 C151 2.526(8) . no
C11 C121 2.513(8) . no
C11 C14 2.333(7) . no
C11 C13 2.334(7) . no
C11 O342 3.406(7) . no
C12 O341 3.393(7) . no
C12 C14 2.348(7) . no
C12 C111 2.609(7) . no
C12 C131 2.621(7) . no
C12 C15 2.333(7) . no
C12 C341 3.313(7) . no
C13 C341 3.385(8) . no
C13 C34 3.351(7) . no
C13 C11 2.334(7) . no
C13 C15 2.358(7) . no
C13 C121 2.714(7) . no
C13 C141 2.675(8) . no
C14 C12 2.348(7) . no
C14 C11 2.333(7) . no
C14 C34 3.376(7) . no
C14 C24 3.580(9) . no
C14 C33 3.367(7) . no
C14 C151 2.706(7) . no
C14 C131 2.678(8) . no
C15 C331 3.550(7) . no
C15 C141 2.620(8) . no
C15 C25 3.583(9) . no
C15 O332 3.401(7) . no
C15 C111 2.608(7) . no
C15 C13 2.358(7) . no
C15 C12 2.333(7) . no
C21 C24 2.282(9) . no
C21 O321 3.196(6) 4_565 no
C21 C23 2.276(9) . no
C21 O42 3.365(9) 3_777 no
C22 C24 2.276(10) . no
C22 O312 3.349(8) 4_565 no
C22 C25 2.248(9) . no
C23 C21 2.276(9) . no
C23 C25 2.271(10) . no
C24 C21 2.282(9) . no
C24 C14 3.580(9) . no
C24 C22 2.276(10) . no
C25 C22 2.248(9) . no
C25 C15 3.583(9) . no
C25 C23 2.271(10) . no
C25 O122 3.308(8) 1_655 no
C31 C34 2.333(7) . no
C31 C321 2.533(8) . no
C31 C351 2.533(8) . no
C31 O142 3.271(7) . no
C31 C33 2.333(7) . no
C32 C34 2.346(7) . no
C32 C141 3.322(7) . no
C32 C331 2.614(7) . no
C32 C311 2.597(7) . no
C32 C35 2.332(7) . no
C32 O142 3.380(7) . no
C33 C141 3.440(8) . no
C33 C14 3.367(7) . no
C33 C35 2.362(7) . no
C33 C31 2.333(7) . no
C33 C341 2.665(8) . no
C33 C321 2.727(7) . no
C34 C31 2.333(7) . no
C34 C14 3.376(7) . no
C34 C331 2.678(8) . no
C34 C32 2.346(7) . no
C34 C44 3.535(9) . no
C34 C351 2.704(7) . no
C34 C13 3.351(7) . no
C35 C311 2.617(7) . no
C35 C32 2.332(7) . no
C35 C341 2.615(8) . no
C35 C131 3.524(7) . no
C35 C45 3.545(8) . no
C35 O132 3.285(7) . no
C35 C33 2.362(7) . no
C41 O312 3.345(8) . no
C41 C42 3.364(9) 3_676 no
C41 C43 3.439(9) 3_676 no
C41 C43 2.280(8) . no
C41 C44 2.271(9) . no
C42 C43 3.504(9) 3_676 no
C42 C45 2.294(9) . no
C42 C41 3.364(9) 3_676 no
C42 C44 2.283(9) . no
C42 C42 3.249(8) 3_676 no
C43 C42 3.504(9) 3_676 no
C43 C45 2.291(9) . no
C43 C41 3.439(9) 3_676 no
C43 O131 3.331(8) 2_656 no
C43 C41 2.280(8) . no
C44 O131 3.370(8) 2_656 no
C44 C41 2.271(9) . no
C44 C34 3.535(9) . no
C44 C42 2.283(9) . no
C45 C42 2.294(9) . no
C45 C43 2.291(9) . no
C45 C35 3.545(8) . no
C111 O41 3.219(10) . no
C111 O121 2.608(7) . no
C13 H122 2.6600 . no
C13 H142 2.5500 . no
C14 H152 2.6600 . no
C21 H22 2.0900 . no
C121 O341 3.416(7) . no
C121 K1 3.933(7) . no
C21 H45 3.1000 4_665 no
C21 H25 2.0900 . no
C121 O131 3.082(8) . no
C22 H21 2.1000 . no
C22 H42 3.0800 4_565 no
C22 H23 2.1100 . no
C23 H22 2.0900 . no
C23 H24 2.1400 . no
C24 H23 2.1300 . no
C24 H25 2.1100 . no
C25 H24 2.1200 . no
C25 H21 2.0900 . no
C131 O122 3.152(7) . no
C131 O142 3.100(8) . no
C131 C351 3.517(7) . no
C131 C35 3.524(7) . no
C33 H342 2.5500 . no
C33 H322 2.7100 . no
C34 H352 2.6700 . no
C141 C33 3.440(8) . no
C41 H42 2.1100 . no
C41 H45 2.1300 . no
C141 C32 3.322(7) . no
C141 O132 3.094(8) . no
C141 O152 3.138(8) . no
C42 H43 2.1300 . no
C42 H22 2.9900 4_564 no
C42 H41 2.1100 . no
C43 H44 2.1000 . no
C43 H42 2.1100 . no
C44 H45 2.1100 . no
C44 H43 2.1100 . no
C44 H23 2.8800 2_656 no
C45 H41 2.1100 . no
C45 H44 2.1000 . no
C151 C331 3.514(7) . no
C151 O141 3.080(7) . no
C111 H312 2.9800 4_565 no
C121 H421 2.8800 3_677 no
C131 H122 2.3800 . no
C131 H142 2.3100 . no
C141 H152 2.3700 . no
C151 H411 2.8000 3_777 no
C321 O141 3.382(7) . no
C321 O331 3.083(8) . no
C331 O322 3.172(8) . no
C331 O342 3.095(8) . no
C331 C15 3.550(7) . no
C331 C151 3.514(7) . no
C341 C13 3.385(8) . no
C341 C12 3.313(7) . no
C341 O352 3.135(8) . no
C341 O332 3.083(8) . no
C351 O341 3.063(7) . no
C351 C131 3.517(7) . no
C331 H342 2.3100 . no
C331 H322 2.4200 . no
C341 H352 2.3600 . no
C351 H422 2.8500 2_646 no
H21 O42 2.7400 3_777 no
H21 O321 2.6600 4_565 no
H22 O312 2.6400 4_565 no
H22 C42 2.9900 4_565 no
H22 H42 2.5000 4_565 no
H23 H44 2.5000 2_646 no
H23 C44 2.8800 2_646 no
H24 O331 2.6200 2_746 no
H25 O122 2.4200 1_655 no
H41 O312 2.8500 . no
H42 H22 2.5000 4_564 no
H42 C22 3.0800 4_564 no
H43 O131 2.7600 2_656 no
H43 O122 2.6300 2_656 no
H43 H122 2.3600 2_656 no
H44 O131 2.8400 2_656 no
H44 H23 2.5000 2_656 no
H45 C21 3.1000 4_464 no
H112 H411 2.2200 . no
H112 H412 2.2800 . no
H112 O41 1.6200 . no
H112 H312 2.1800 4_565 no
H122 H43 2.3600 2_646 no
H122 C131 2.3800 . no
H122 O131 1.5700 . no
H122 C13 2.6600 . no
H142 C13 2.5500 . no
H142 C131 2.3100 . no
H142 O132 1.5400 . no
H152 O141 1.5800 . no
H152 C14 2.6600 . no
H152 C141 2.3700 . no
H152 O341 2.7600 1_655 no
H312 O112 1.9800 4_564 no
H312 C111 2.9800 4_564 no
H312 H112 2.1800 4_564 no
H312 O121 2.9100 4_564 no
H322 C331 2.4200 . no
H322 O331 1.6100 . no
H322 C33 2.7100 . no
H342 C331 2.3100 . no
H342 C33 2.5500 . no
H342 Ru2 3.6500 . no
H342 O332 1.5300 . no
H352 O141 2.7900 1_455 no
H352 C34 2.6700 . no
H352 C341 2.3600 . no
H352 O341 1.5600 . no
H411 H112 2.2200 . no
H411 O42 2.9200 . no
H411 K1 3.3800 3_677 no
H411 O151 1.8700 3_777 no
H411 C151 2.8000 3_777 no
H412 O42 1.7200 . no
H412 H112 2.2800 . no
H412 H421 2.1000 . no
H412 H422 2.1700 . no
H421 O41 2.9100 . no
H421 H412 2.1000 . no
H421 O121 1.9000 3_677 no
H421 C121 2.8800 3_677 no
H422 H412 2.1700 . no
H422 O312 2.9200 2_656 no
H422 O351 1.9400 2_656 no
H422 C351 2.8500 2_656 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O112 H112 O41 0.8600 1.6200 2.479(9) 174.00 . yes
O122 H122 O131 0.8600 1.5700 2.430(7) 173.00 . yes
O142 H142 O132 0.8600 1.5400 2.398(6) 175.00 . yes
O152 H152 O141 0.8600 1.5800 2.432(7) 170.00 . yes
O312 H312 O112 0.8600 1.9800 2.807(6) 160.00 4_564 yes
O322 H322 O331 0.8600 1.6100 2.450(7) 163.00 . yes
O342 H342 O332 0.8600 1.5300 2.381(7) 166.00 . yes
O352 H352 O341 0.8600 1.5600 2.426(7) 176.00 . yes
O41 H411 O151 0.8700 1.8700 2.746(11) 177.00 3_777 yes
O41 H412 O42 0.8600 1.7200 2.581(11) 178.00 . yes
O42 H421 O121 0.9100 1.9000 2.799(7) 170.00 3_677 yes
O42 H422 O351 0.9100 1.9400 2.838(6) 168.00 2_656 yes
C25 H25 O122 0.9500 2.4200 3.308(8) 155.00 1_655 yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 Ru1 C11 C15 -120.3(4) . . . no
C12 Ru1 C11 C111 120.6(6) . . . no
C13 Ru1 C11 C12 37.8(3) . . . no
C13 Ru1 C11 C15 -82.6(3) . . . no
C13 Ru1 C11 C111 158.4(5) . . . no
C14 Ru1 C11 C12 81.9(3) . . . no
C14 Ru1 C11 C15 -38.4(3) . . . no
C14 Ru1 C11 C111 -157.5(5) . . . no
C15 Ru1 C11 C12 120.3(4) . . . no
C15 Ru1 C11 C111 -119.1(6) . . . no
C21 Ru1 C11 C12 -133.7(3) . . . no
C21 Ru1 C11 C15 106.0(3) . . . no
C21 Ru1 C11 C111 -13.1(6) . . . no
C22 Ru1 C11 C12 -92.3(3) . . . no
C22 Ru1 C11 C15 147.4(3) . . . no
C22 Ru1 C11 C111 28.4(6) . . . no
C23 Ru1 C11 C12 -57.1(6) . . . no
C23 Ru1 C11 C15 -177.4(5) . . . no
C23 Ru1 C11 C111 63.5(7) . . . no
C25 Ru1 C11 C12 -172.6(3) . . . no
C25 Ru1 C11 C15 67.1(4) . . . no
C25 Ru1 C11 C111 -52.0(6) . . . no
C11 Ru1 C12 C13 118.4(4) . . . no
C11 Ru1 C12 C121 -112.0(5) . . . no
C13 Ru1 C12 C11 -118.4(4) . . . no
C13 Ru1 C12 C121 129.5(6) . . . no
C14 Ru1 C12 C11 -79.8(3) . . . no
C14 Ru1 C12 C13 38.7(3) . . . no
C14 Ru1 C12 C121 168.2(5) . . . no
C15 Ru1 C12 C11 -36.2(3) . . . no
C15 Ru1 C12 C13 82.2(3) . . . no
C15 Ru1 C12 C121 -148.2(5) . . . no
C21 Ru1 C12 C11 69.2(4) . . . no
C21 Ru1 C12 C13 -172.4(3) . . . no
C21 Ru1 C12 C121 -42.8(6) . . . no
C22 Ru1 C12 C11 109.3(3) . . . no
C22 Ru1 C12 C13 -132.3(3) . . . no
C22 Ru1 C12 C121 -2.8(5) . . . no
C23 Ru1 C12 C11 151.8(3) . . . no
C23 Ru1 C12 C13 -89.8(3) . . . no
C23 Ru1 C12 C121 39.8(5) . . . no
C24 Ru1 C12 C11 -170.1(5) . . . no
C24 Ru1 C12 C13 -51.7(6) . . . no
C24 Ru1 C12 C121 77.8(7) . . . no
C11 Ru1 C13 C12 -36.7(3) . . . no
C11 Ru1 C13 C14 80.5(3) . . . no
C11 Ru1 C13 C131 -156.3(5) . . . no
C12 Ru1 C13 C14 117.2(4) . . . no
C12 Ru1 C13 C131 -119.7(5) . . . no
C14 Ru1 C13 C12 -117.2(4) . . . no
C14 Ru1 C13 C131 123.2(6) . . . no
C15 Ru1 C13 C12 -78.9(3) . . . no
C15 Ru1 C13 C14 38.3(3) . . . no
C15 Ru1 C13 C131 161.4(5) . . . no
C22 Ru1 C13 C12 73.5(4) . . . no
C22 Ru1 C13 C14 -169.3(3) . . . no
C22 Ru1 C13 C131 -46.1(6) . . . no
C23 Ru1 C13 C12 112.0(3) . . . no
C23 Ru1 C13 C14 -130.9(3) . . . no
C23 Ru1 C13 C131 -7.7(5) . . . no
C24 Ru1 C13 C12 154.6(3) . . . no
C24 Ru1 C13 C14 -88.2(4) . . . no
C24 Ru1 C13 C131 35.0(5) . . . no
C25 Ru1 C13 C12 -169.9(5) . . . no
C25 Ru1 C13 C14 -52.7(6) . . . no
C25 Ru1 C13 C131 70.5(7) . . . no
C11 Ru1 C14 C13 -79.8(3) . . . no
C11 Ru1 C14 C15 37.3(3) . . . no
C11 Ru1 C14 C141 156.5(5) . . . no
C12 Ru1 C14 C13 -37.9(3) . . . no
C12 Ru1 C14 C15 79.2(3) . . . no
C12 Ru1 C14 C141 -161.6(5) . . . no
C13 Ru1 C14 C15 117.1(4) . . . no
C13 Ru1 C14 C141 -123.7(5) . . . no
C15 Ru1 C14 C13 -117.1(4) . . . no
C15 Ru1 C14 C141 119.2(6) . . . no
C21 Ru1 C14 C13 -174.9(4) . . . no
C21 Ru1 C14 C15 -57.8(5) . . . no
C21 Ru1 C14 C141 61.4(6) . . . no
C23 Ru1 C14 C13 74.4(4) . . . no
C23 Ru1 C14 C15 -168.6(3) . . . no
C23 Ru1 C14 C141 -49.3(6) . . . no
C24 Ru1 C14 C13 111.5(3) . . . no
C24 Ru1 C14 C15 -131.4(3) . . . no
C24 Ru1 C14 C141 -12.2(5) . . . no
C25 Ru1 C14 C13 152.9(3) . . . no
C25 Ru1 C14 C15 -90.0(4) . . . no
C25 Ru1 C14 C141 29.2(5) . . . no
C11 Ru1 C15 C14 -117.5(4) . . . no
C11 Ru1 C15 C151 113.7(5) . . . no
C12 Ru1 C15 C11 35.9(3) . . . no
C12 Ru1 C15 C14 -81.6(3) . . . no
C12 Ru1 C15 C151 149.6(5) . . . no
C13 Ru1 C15 C11 78.9(3) . . . no
C13 Ru1 C15 C14 -38.6(3) . . . no
C13 Ru1 C15 C151 -167.3(5) . . . no
C14 Ru1 C15 C11 117.5(4) . . . no
C14 Ru1 C15 C151 -128.8(6) . . . no
C21 Ru1 C15 C11 -93.4(3) . . . no
C21 Ru1 C15 C14 149.1(3) . . . no
C21 Ru1 C15 C151 20.4(5) . . . no
C22 Ru1 C15 C11 -62.6(5) . . . no
C22 Ru1 C15 C14 179.9(4) . . . no
C22 Ru1 C15 C151 51.2(6) . . . no
C24 Ru1 C15 C11 -171.6(3) . . . no
C24 Ru1 C15 C14 70.9(4) . . . no
C24 Ru1 C15 C151 -57.9(5) . . . no
C25 Ru1 C15 C11 -133.9(3) . . . no
C25 Ru1 C15 C14 108.6(3) . . . no
C25 Ru1 C15 C151 -20.2(5) . . . no
C11 Ru1 C21 C22 111.8(4) . . . no
C11 Ru1 C21 C25 -130.9(4) . . . no
C12 Ru1 C21 C22 73.0(5) . . . no
C12 Ru1 C21 C25 -169.7(4) . . . no
C14 Ru1 C21 C22 -168.4(4) . . . no
C14 Ru1 C21 C25 -51.0(6) . . . no
C15 Ru1 C21 C22 154.1(3) . . . no
C15 Ru1 C21 C25 -88.5(4) . . . no
C22 Ru1 C21 C25 117.4(6) . . . no
C23 Ru1 C21 C22 -37.0(4) . . . no
C23 Ru1 C21 C25 80.4(5) . . . no
C24 Ru1 C21 C22 -79.9(4) . . . no
C24 Ru1 C21 C25 37.4(4) . . . no
C25 Ru1 C21 C22 -117.4(6) . . . no
C11 Ru1 C22 C21 -88.3(4) . . . no
C11 Ru1 C22 C23 153.3(4) . . . no
C12 Ru1 C22 C21 -131.2(4) . . . no
C12 Ru1 C22 C23 110.4(4) . . . no
C13 Ru1 C22 C21 -173.3(3) . . . no
C13 Ru1 C22 C23 68.4(5) . . . no
C15 Ru1 C22 C21 -48.1(6) . . . no
C15 Ru1 C22 C23 -166.5(4) . . . no
C21 Ru1 C22 C23 -118.4(6) . . . no
C23 Ru1 C22 C21 118.4(6) . . . no
C24 Ru1 C22 C21 80.3(4) . . . no
C24 Ru1 C22 C23 -38.1(4) . . . no
C25 Ru1 C22 C21 37.4(4) . . . no
C25 Ru1 C22 C23 -81.0(4) . . . no
C11 Ru1 C23 C22 -53.6(6) . . . no
C11 Ru1 C23 C24 -170.6(4) . . . no
C12 Ru1 C23 C22 -91.2(4) . . . no
C12 Ru1 C23 C24 151.8(4) . . . no
C13 Ru1 C23 C22 -134.8(4) . . . no
C13 Ru1 C23 C24 108.1(4) . . . no
C14 Ru1 C23 C22 -177.4(3) . . . no
C14 Ru1 C23 C24 65.6(5) . . . no
C21 Ru1 C23 C22 36.8(4) . . . no
C21 Ru1 C23 C24 -80.3(4) . . . no
C22 Ru1 C23 C24 -117.0(6) . . . no
C24 Ru1 C23 C22 117.0(6) . . . no
C25 Ru1 C23 C22 78.8(4) . . . no
C25 Ru1 C23 C24 -38.2(4) . . . no
C12 Ru1 C24 C23 -57.5(7) . . . no
C12 Ru1 C24 C25 -173.8(4) . . . no
C13 Ru1 C24 C23 -92.2(4) . . . no
C13 Ru1 C24 C25 151.5(4) . . . no
C14 Ru1 C24 C23 -135.6(4) . . . no
C14 Ru1 C24 C25 108.1(4) . . . no
C15 Ru1 C24 C23 -175.7(4) . . . no
C15 Ru1 C24 C25 68.0(5) . . . no
C21 Ru1 C24 C23 79.5(4) . . . no
C21 Ru1 C24 C25 -36.8(4) . . . no
C22 Ru1 C24 C23 37.5(4) . . . no
C22 Ru1 C24 C25 -78.8(4) . . . no
C23 Ru1 C24 C25 -116.3(6) . . . no
C25 Ru1 C24 C23 116.3(6) . . . no
C11 Ru1 C25 C21 71.5(5) . . . no
C11 Ru1 C25 C24 -170.4(4) . . . no
C13 Ru1 C25 C21 -172.9(4) . . . no
C13 Ru1 C25 C24 -54.8(7) . . . no
C14 Ru1 C25 C21 152.0(4) . . . no
C14 Ru1 C25 C24 -89.9(4) . . . no
C15 Ru1 C25 C21 109.1(4) . . . no
C15 Ru1 C25 C24 -132.8(4) . . . no
C21 Ru1 C25 C24 118.1(6) . . . no
C22 Ru1 C25 C21 -37.4(4) . . . no
C22 Ru1 C25 C24 80.7(5) . . . no
C23 Ru1 C25 C21 -79.8(4) . . . no
C23 Ru1 C25 C24 38.3(4) . . . no
C24 Ru1 C25 C21 -118.1(6) . . . no
C32 Ru2 C31 C35 119.5(4) . . . no
C32 Ru2 C31 C311 -119.9(6) . . . no
C33 Ru2 C31 C32 -37.1(3) . . . no
C33 Ru2 C31 C35 82.4(3) . . . no
C33 Ru2 C31 C311 -157.0(5) . . . no
C34 Ru2 C31 C32 -81.1(3) . . . no
C34 Ru2 C31 C35 38.4(3) . . . no
C34 Ru2 C31 C311 159.1(5) . . . no
C35 Ru2 C31 C32 -119.5(4) . . . no
C35 Ru2 C31 C311 120.6(6) . . . no
C41 Ru2 C31 C32 122.0(3) . . . no
C41 Ru2 C31 C35 -118.5(3) . . . no
C41 Ru2 C31 C311 2.1(5) . . . no
C42 Ru2 C31 C32 81.7(3) . . . no
C42 Ru2 C31 C35 -158.9(3) . . . no
C42 Ru2 C31 C311 -38.2(6) . . . no
C44 Ru2 C31 C32 -162.7(6) . . . no
C44 Ru2 C31 C35 -43.3(7) . . . no
C44 Ru2 C31 C311 77.4(8) . . . no
C45 Ru2 C31 C32 164.0(3) . . . no
C45 Ru2 C31 C35 -76.6(4) . . . no
C45 Ru2 C31 C311 44.1(5) . . . no
C31 Ru2 C32 C33 -119.6(4) . . . no
C31 Ru2 C32 C321 111.2(6) . . . no
C33 Ru2 C32 C31 119.6(4) . . . no
C33 Ru2 C32 C321 -129.2(6) . . . no
C34 Ru2 C32 C31 80.7(3) . . . no
C34 Ru2 C32 C33 -38.9(3) . . . no
C34 Ru2 C32 C321 -168.1(5) . . . no
C35 Ru2 C32 C31 36.8(3) . . . no
C35 Ru2 C32 C33 -82.8(3) . . . no
C35 Ru2 C32 C321 148.0(5) . . . no
C41 Ru2 C32 C31 -79.6(4) . . . no
C41 Ru2 C32 C33 160.9(3) . . . no
C41 Ru2 C32 C321 31.6(6) . . . no
C42 Ru2 C32 C31 -121.5(3) . . . no
C42 Ru2 C32 C33 119.0(3) . . . no
C42 Ru2 C32 C321 -10.3(5) . . . no
C43 Ru2 C32 C31 -163.5(3) . . . no
C43 Ru2 C32 C33 76.9(4) . . . no
C43 Ru2 C32 C321 -52.3(6) . . . no
C45 Ru2 C32 C31 -40.1(7) . . . no
C45 Ru2 C32 C33 -159.7(6) . . . no
C45 Ru2 C32 C321 71.1(8) . . . no
C31 Ru2 C33 C32 36.2(3) . . . no
C31 Ru2 C33 C34 -80.6(3) . . . no
C31 Ru2 C33 C331 155.7(5) . . . no
C32 Ru2 C33 C34 -116.7(4) . . . no
C32 Ru2 C33 C331 119.5(5) . . . no
C34 Ru2 C33 C32 116.7(4) . . . no
C34 Ru2 C33 C331 -123.8(5) . . . no
C35 Ru2 C33 C32 78.5(3) . . . no
C35 Ru2 C33 C34 -38.3(3) . . . no
C35 Ru2 C33 C331 -162.1(5) . . . no
C42 Ru2 C33 C32 -84.6(3) . . . no
C42 Ru2 C33 C34 158.7(3) . . . no
C42 Ru2 C33 C331 34.9(5) . . . no
C43 Ru2 C33 C32 -125.5(3) . . . no
C43 Ru2 C33 C34 117.8(3) . . . no
C43 Ru2 C33 C331 -6.0(5) . . . no
C44 Ru2 C33 C32 -166.5(3) . . . no
C44 Ru2 C33 C34 76.8(4) . . . no
C44 Ru2 C33 C331 -47.0(5) . . . no
C45 Ru2 C33 C32 159.9(6) . . . no
C45 Ru2 C33 C34 43.2(7) . . . no
C45 Ru2 C33 C331 -80.6(7) . . . no
C31 Ru2 C34 C33 80.1(3) . . . no
C31 Ru2 C34 C35 -37.3(3) . . . no
C31 Ru2 C34 C341 -156.1(5) . . . no
C32 Ru2 C34 C33 38.2(3) . . . no
C32 Ru2 C34 C35 -79.2(3) . . . no
C32 Ru2 C34 C341 161.9(5) . . . no
C33 Ru2 C34 C35 -117.4(4) . . . no
C33 Ru2 C34 C341 123.8(5) . . . no
C35 Ru2 C34 C33 117.4(4) . . . no
C35 Ru2 C34 C341 -118.9(6) . . . no
C41 Ru2 C34 C33 170.0(6) . . . no
C41 Ru2 C34 C35 52.7(7) . . . no
C41 Ru2 C34 C341 -66.2(8) . . . no
C42 Ru2 C34 C33 -57.3(7) . . . no
C42 Ru2 C34 C35 -174.7(6) . . . no
C42 Ru2 C34 C341 66.4(8) . . . no
C43 Ru2 C34 C33 -84.0(4) . . . no
C43 Ru2 C34 C35 158.6(3) . . . no
C43 Ru2 C34 C341 39.7(5) . . . no
C44 Ru2 C34 C33 -123.5(3) . . . no
C44 Ru2 C34 C35 119.1(3) . . . no
C44 Ru2 C34 C341 0.2(5) . . . no
C45 Ru2 C34 C33 -163.1(3) . . . no
C45 Ru2 C34 C35 79.6(4) . . . no
C45 Ru2 C34 C341 -39.3(5) . . . no
C31 Ru2 C35 C34 117.7(4) . . . no
C31 Ru2 C35 C351 -114.4(5) . . . no
C32 Ru2 C35 C31 -36.4(3) . . . no
C32 Ru2 C35 C34 81.4(3) . . . no
C32 Ru2 C35 C351 -150.8(4) . . . no
C33 Ru2 C35 C31 -79.4(3) . . . no
C33 Ru2 C35 C34 38.4(3) . . . no
C33 Ru2 C35 C351 166.2(5) . . . no
C34 Ru2 C35 C31 -117.7(4) . . . no
C34 Ru2 C35 C351 127.9(5) . . . no
C41 Ru2 C35 C31 82.9(4) . . . no
C41 Ru2 C35 C34 -159.4(3) . . . no
C41 Ru2 C35 C351 -31.5(5) . . . no
C43 Ru2 C35 C31 -170.8(6) . . . no
C43 Ru2 C35 C34 -53.1(7) . . . no
C43 Ru2 C35 C351 74.8(7) . . . no
C44 Ru2 C35 C31 161.7(3) . . . no
C44 Ru2 C35 C34 -80.6(4) . . . no
C44 Ru2 C35 C351 47.3(5) . . . no
C45 Ru2 C35 C31 122.4(3) . . . no
C45 Ru2 C35 C34 -119.9(3) . . . no
C45 Ru2 C35 C351 8.0(5) . . . no
C31 Ru2 C41 C42 -124.0(4) . . . no
C31 Ru2 C41 C45 117.8(4) . . . no
C32 Ru2 C41 C42 -82.9(4) . . . no
C32 Ru2 C41 C45 158.9(3) . . . no
C34 Ru2 C41 C42 155.6(5) . . . no
C34 Ru2 C41 C45 37.4(8) . . . no
C35 Ru2 C41 C42 -166.0(3) . . . no
C35 Ru2 C41 C45 75.8(4) . . . no
C42 Ru2 C41 C45 -118.2(5) . . . no
C43 Ru2 C41 C42 37.8(4) . . . no
C43 Ru2 C41 C45 -80.4(4) . . . no
C44 Ru2 C41 C42 80.4(4) . . . no
C44 Ru2 C41 C45 -37.7(4) . . . no
C45 Ru2 C41 C42 118.2(5) . . . no
C31 Ru2 C42 C41 77.5(4) . . . no
C31 Ru2 C42 C43 -165.1(4) . . . no
C32 Ru2 C42 C41 119.7(4) . . . no
C32 Ru2 C42 C43 -122.9(4) . . . no
C33 Ru2 C42 C41 163.3(4) . . . no
C33 Ru2 C42 C43 -79.3(4) . . . no
C34 Ru2 C42 C41 -154.3(6) . . . no
C34 Ru2 C42 C43 -36.8(8) . . . no
C41 Ru2 C42 C43 117.4(6) . . . no
C43 Ru2 C42 C41 -117.4(6) . . . no
C44 Ru2 C42 C41 -79.8(4) . . . no
C44 Ru2 C42 C43 37.6(4) . . . no
C45 Ru2 C42 C41 -37.6(4) . . . no
C45 Ru2 C42 C43 79.9(4) . . . no
C32 Ru2 C43 C42 80.5(4) . . . no
C32 Ru2 C43 C44 -162.2(4) . . . no
C33 Ru2 C43 C42 122.0(4) . . . no
C33 Ru2 C43 C44 -120.6(4) . . . no
C34 Ru2 C43 C42 165.5(3) . . . no
C34 Ru2 C43 C44 -77.1(5) . . . no
C35 Ru2 C43 C42 -156.2(5) . . . no
C35 Ru2 C43 C44 -38.8(8) . . . no
C41 Ru2 C43 C42 -37.4(4) . . . no
C41 Ru2 C43 C44 80.0(4) . . . no
C42 Ru2 C43 C44 117.4(6) . . . no
C44 Ru2 C43 C42 -117.4(6) . . . no
C45 Ru2 C43 C42 -80.4(4) . . . no
C45 Ru2 C43 C44 37.0(4) . . . no
C31 Ru2 C44 C43 -165.7(5) . . . no
C31 Ru2 C44 C45 -47.4(8) . . . no
C33 Ru2 C44 C43 80.4(5) . . . no
C33 Ru2 C44 C45 -161.3(4) . . . no
C34 Ru2 C44 C43 121.8(4) . . . no
C34 Ru2 C44 C45 -119.9(4) . . . no
C35 Ru2 C44 C43 163.7(4) . . . no
C35 Ru2 C44 C45 -78.0(4) . . . no
C41 Ru2 C44 C43 -80.0(4) . . . no
C41 Ru2 C44 C45 38.4(4) . . . no
C42 Ru2 C44 C43 -37.7(4) . . . no
C42 Ru2 C44 C45 80.6(4) . . . no
C43 Ru2 C44 C45 118.3(6) . . . no
C45 Ru2 C44 C43 -118.3(6) . . . no
C31 Ru2 C45 C41 -83.4(4) . . . no
C31 Ru2 C45 C44 160.0(4) . . . no
C32 Ru2 C45 C41 -54.5(8) . . . no
C32 Ru2 C45 C44 -171.1(5) . . . no
C33 Ru2 C45 C41 163.6(5) . . . no
C33 Ru2 C45 C44 46.9(8) . . . no
C34 Ru2 C45 C41 -164.8(3) . . . no
C34 Ru2 C45 C44 78.6(4) . . . no
C35 Ru2 C45 C41 -123.1(4) . . . no
C35 Ru2 C45 C44 120.2(4) . . . no
C41 Ru2 C45 C44 -116.7(5) . . . no
C42 Ru2 C45 C41 36.9(4) . . . no
C42 Ru2 C45 C44 -79.8(4) . . . no
C43 Ru2 C45 C41 79.5(4) . . . no
C43 Ru2 C45 C44 -37.2(4) . . . no
C44 Ru2 C45 C41 116.7(5) . . . no
O342 K1 O111 C111 -89.6(4) . . . no
O132 K1 O111 K2 19.83(19) 2_656 . . no
O152 K1 O111 K2 147.19(16) 1_455 . . no
O152 K1 O111 C111 -19.7(5) 1_455 . . no
O342 K1 O111 K2 77.29(16) . . . no
O342 K1 O311 K2 83.2(3) . 2_656 1_455 no
O342 K1 O311 C311 -73.7(5) . 2_656 2_656 no
O111 K1 O351 C351 116.6(4) . 2_656 2_656 no
O342 K1 O351 C351 59.4(4) . 2_656 2_656 no
O351 K1 O111 K2 -39.10(14) 2_656 . . no
O351 K1 O111 C111 154.1(4) 2_656 . . no
O111 K1 O342 C341 123.5(5) . . . no
O152 K1 O342 C341 -8.8(5) 1_455 . . no
O132 K1 O342 C341 -105.4(5) 2_656 . . no
O311 K1 O342 C341 -116.0(5) 2_656 . . no
O351 K1 O342 C341 -175.3(4) 2_656 . . no
O111 K1 O152 C151 129.1(3) . 1_455 1_455 no
O342 K1 O152 C151 -172.4(4) . 1_455 1_455 no
O111 K1 O132 C131 12.3(6) . 2_656 2_656 no
O342 K1 O132 C131 -39.4(6) . 2_656 2_656 no
O111 K1 O311 K2 -172.87(13) . 2_656 1_455 no
O132 K1 O111 C111 -147.0(4) 2_656 . . no
O311 K1 O111 K2 -70.86(19) 2_656 . . no
O311 K1 O111 C111 122.3(4) 2_656 . . no
O111 K1 O311 C311 30.3(4) . 2_656 2_656 no
O151 K2 O111 K1 -157.95(18) . . . no
O151 K2 O111 C111 9.4(4) . . . no
O332 K2 O111 C111 89.7(4) . . . no
O352 K2 O111 K1 13.54(17) 2_656 . . no
O332 K2 O111 K1 -77.66(16) . . . no
O142 K2 O111 K1 -95.6(3) 2_756 . . no
O142 K2 O111 C111 71.7(5) 2_756 . . no
O311 K2 O111 K1 170.08(12) 2_756 . . no
O311 K2 O111 C111 -22.5(4) 2_756 . . no
O321 K2 O111 K1 91.66(19) 2_756 . . no
O321 K2 O111 C111 -101.0(4) 2_756 . . no
O352 K2 O111 C111 -179.1(4) 2_656 . . no
O151 K2 O142 C141 172.1(4) . 2_756 2_756 no
O332 K2 O142 C141 102.1(4) . 2_756 2_756 no
O111 K2 O311 K1 71.29(18) . 2_756 1_655 no
O111 K2 O311 C311 -131.0(4) . 2_756 2_756 no
O151 K2 O311 K1 40.21(14) . 2_756 1_655 no
O151 K2 O311 C311 -162.1(4) . 2_756 2_756 no
O332 K2 O311 K1 -12.5(2) . 2_756 1_655 no
O332 K2 O311 C311 145.3(4) . 2_756 2_756 no
O111 K2 O321 C321 -159.1(4) . 2_756 2_756 no
O151 K2 O321 C321 121.6(5) . 2_756 2_756 no
O332 K2 O321 C321 -4.1(7) . 2_756 2_756 no
O321 K2 O332 C331 65.4(7) 2_756 . . no
O111 K2 O352 C351 32.2(4) . 2_656 2_656 no
O151 K2 O352 C351 52.7(6) . 2_656 2_656 no
O332 K2 O352 C351 104.5(4) . 2_656 2_656 no
O111 K2 O151 C151 87.3(5) . . . no
O332 K2 O151 C151 9.2(4) . . . no
O352 K2 O151 C151 64.2(6) 2_656 . . no
O142 K2 O151 C151 -64.0(5) 2_756 . . no
O311 K2 O151 C151 -123.5(5) 2_756 . . no
O321 K2 O151 C151 -150.1(4) 2_756 . . no
O111 K2 O332 C331 -134.2(6) . . . no
O151 K2 O332 C331 -69.1(6) . . . no
O352 K2 O332 C331 128.7(6) 2_656 . . no
O142 K2 O332 C331 36.1(6) 2_756 . . no
O311 K2 O332 C331 -20.5(6) 2_756 . . no
O111 K2 O142 C141 119.6(5) . 2_756 2_756 no
H112 O112 C111 C11 178.00 . . . no
H112 O112 C111 O111 0.00 . . . no
H122 O122 C121 O121 -180.00 . . . no
H122 O122 C121 C12 -1.00 . . . no
H142 O142 C141 C14 -3.00 . . . no
H142 O142 C141 O141 180.00 . . . no
H152 O152 C151 O151 179.00 . . . no
H152 O152 C151 C15 0.00 . . . no
H312 O312 C311 O311 0.00 . . . no
H312 O312 C311 C31 -180.00 . . . no
H322 O322 C321 O321 180.00 . . . no
H322 O322 C321 C32 1.00 . . . no
H342 O342 C341 C34 2.00 . . . no
H342 O342 C341 O341 -179.00 . . . no
H352 O352 C351 O351 -180.00 . . . no
H352 O352 C351 C35 1.00 . . . no
Ru1 C11 C15 C14 60.6(3) . . . no
C111 C11 C12 C121 -6.5(7) . . . no
Ru1 C11 C12 C13 -60.4(3) . . . no
Ru1 C11 C12 C121 121.9(4) . . . no
C15 C11 C12 Ru1 59.1(3) . . . no
C15 C11 C12 C13 -1.2(6) . . . no
C15 C11 C12 C121 -179.0(4) . . . no
C111 C11 C12 Ru1 -128.3(5) . . . no
C111 C11 C12 C13 171.3(4) . . . no
C15 C11 C111 O112 -95.3(6) . . . no
C111 C11 C15 C14 -171.6(4) . . . no
C111 C11 C15 C151 8.3(7) . . . no
Ru1 C11 C15 C151 -119.5(4) . . . no
C12 C11 C15 Ru1 -59.6(3) . . . no
C12 C11 C15 C14 1.0(6) . . . no
C12 C11 C15 C151 -179.0(4) . . . no
C111 C11 C15 Ru1 127.8(5) . . . no
Ru1 C11 C111 O112 -2.0(7) . . . no
C12 C11 C111 O111 -88.4(7) . . . no
Ru1 C11 C111 O111 176.4(4) . . . no
C15 C11 C111 O111 83.1(7) . . . no
C12 C11 C111 O112 93.2(6) . . . no
C121 C12 C13 Ru1 -121.0(6) . . . no
C11 C12 C13 C131 -179.0(4) . . . no
C11 C12 C13 C14 0.9(5) . . . no
Ru1 C12 C13 C14 -60.7(3) . . . no
Ru1 C12 C13 C131 119.4(5) . . . no
C121 C12 C13 C14 178.3(5) . . . no
C121 C12 C13 C131 -1.6(9) . . . no
Ru1 C12 C121 O121 90.1(6) . . . no
Ru1 C12 C121 O122 -88.9(5) . . . no
C11 C12 C121 O121 2.9(7) . . . no
C11 C12 C121 O122 -176.1(5) . . . no
C13 C12 C121 O121 -174.2(5) . . . no
C13 C12 C121 O122 6.8(9) . . . no
C11 C12 C13 Ru1 61.6(3) . . . no
Ru1 C13 C14 C141 117.6(5) . . . no
C12 C13 C14 Ru1 61.9(3) . . . no
C12 C13 C14 C15 -0.3(5) . . . no
C12 C13 C14 C141 179.5(5) . . . no
C131 C13 C14 Ru1 -118.2(5) . . . no
C131 C13 C14 C15 179.6(5) . . . no
Ru1 C13 C14 C15 -62.2(3) . . . no
C14 C13 C131 O131 175.9(5) . . . no
C14 C13 C131 O132 -6.7(8) . . . no
C131 C13 C14 C141 -0.6(8) . . . no
Ru1 C13 C131 O131 85.9(6) . . . no
Ru1 C13 C131 O132 -96.7(5) . . . no
C12 C13 C131 O131 -4.2(8) . . . no
C12 C13 C131 O132 173.2(5) . . . no
C141 C14 C15 C151 -0.1(8) . . . no
Ru1 C14 C141 O141 -88.8(6) . . . no
Ru1 C14 C15 C11 -62.3(3) . . . no
Ru1 C14 C15 C151 117.8(6) . . . no
C13 C14 C15 Ru1 61.9(3) . . . no
C13 C14 C15 C11 -0.4(5) . . . no
C13 C14 C15 C151 179.7(5) . . . no
C141 C14 C15 Ru1 -117.9(5) . . . no
C141 C14 C15 C11 179.8(5) . . . no
C13 C14 C141 O142 3.6(8) . . . no
Ru1 C14 C141 O142 94.4(6) . . . no
C13 C14 C141 O141 -179.6(5) . . . no
C15 C14 C141 O141 0.2(8) . . . no
C15 C14 C141 O142 -176.7(5) . . . no
Ru1 C15 C151 O152 87.9(5) . . . no
Ru1 C15 C151 O151 -91.6(6) . . . no
C14 C15 C151 O151 175.7(5) . . . no
C11 C15 C151 O151 -4.2(7) . . . no
C11 C15 C151 O152 175.3(5) . . . no
C14 C15 C151 O152 -4.9(8) . . . no
Ru1 C21 C25 C24 -62.3(5) . . . no
Ru1 C21 C22 C23 61.7(4) . . . no
C25 C21 C22 Ru1 -61.4(4) . . . no
C25 C21 C22 C23 0.3(7) . . . no
C22 C21 C25 C24 -0.4(8) . . . no
C22 C21 C25 Ru1 61.9(4) . . . no
Ru1 C22 C23 C24 61.8(5) . . . no
C21 C22 C23 C24 -0.1(7) . . . no
C21 C22 C23 Ru1 -61.9(4) . . . no
C22 C23 C24 Ru1 -62.2(5) . . . no
Ru1 C23 C24 C25 62.1(5) . . . no
C22 C23 C24 C25 -0.2(8) . . . no
Ru1 C24 C25 C21 62.8(5) . . . no
C23 C24 C25 Ru1 -62.5(5) . . . no
C23 C24 C25 C21 0.4(8) . . . no
C35 C31 C32 C321 172.6(4) . . . no
C311 C31 C32 Ru2 124.1(5) . . . no
Ru2 C31 C311 O312 10.5(7) . . . no
C32 C31 C311 O311 97.5(6) . . . no
C32 C31 C311 O312 -82.6(6) . . . no
C35 C31 C311 O311 -77.1(7) . . . no
C311 C31 C32 C33 -177.0(4) . . . no
C311 C31 C32 C321 -2.8(7) . . . no
Ru2 C31 C35 C34 -60.3(3) . . . no
Ru2 C31 C35 C351 117.1(4) . . . no
C32 C31 C35 Ru2 61.3(3) . . . no
C32 C31 C35 C34 1.0(6) . . . no
C32 C31 C35 C351 178.4(4) . . . no
C311 C31 C35 Ru2 -123.4(5) . . . no
C311 C31 C35 C34 176.3(4) . . . no
C311 C31 C35 C351 -6.3(7) . . . no
Ru2 C31 C311 O311 -169.4(4) . . . no
Ru2 C31 C32 C33 59.0(3) . . . no
Ru2 C31 C32 C321 -126.8(4) . . . no
C35 C31 C32 Ru2 -60.6(3) . . . no
C35 C31 C32 C33 -1.6(6) . . . no
C35 C31 C311 O312 102.9(6) . . . no
C33 C32 C321 O322 -18.3(8) . . . no
C321 C32 C33 Ru2 127.2(6) . . . no
Ru2 C32 C33 C34 61.3(3) . . . no
Ru2 C32 C33 C331 -117.6(5) . . . no
C31 C32 C33 Ru2 -59.7(3) . . . no
C31 C32 C33 C34 1.6(5) . . . no
C31 C32 C33 C331 -177.3(4) . . . no
C33 C32 C321 O321 162.7(5) . . . no
C321 C32 C33 C34 -171.5(5) . . . no
C321 C32 C33 C331 9.6(9) . . . no
Ru2 C32 C321 O321 -97.9(6) . . . no
Ru2 C32 C321 O322 81.1(6) . . . no
C31 C32 C321 O321 -9.8(7) . . . no
C31 C32 C321 O322 169.2(5) . . . no
Ru2 C33 C34 C35 61.7(3) . . . no
C331 C33 C34 C341 -1.5(9) . . . no
Ru2 C33 C34 C341 -117.7(5) . . . no
C32 C33 C34 Ru2 -62.7(3) . . . no
C32 C33 C34 C35 -1.0(5) . . . no
C32 C33 C34 C341 179.6(5) . . . no
C331 C33 C34 Ru2 116.2(5) . . . no
C331 C33 C34 C35 177.9(5) . . . no
C32 C33 C331 O331 2.6(8) . . . no
Ru2 C33 C331 O331 -86.7(6) . . . no
Ru2 C33 C331 O332 94.6(5) . . . no
C34 C33 C331 O332 5.3(8) . . . no
C32 C33 C331 O332 -176.0(5) . . . no
C34 C33 C331 O331 -176.1(5) . . . no
Ru2 C34 C35 C351 -115.6(6) . . . no
Ru2 C34 C35 C31 61.4(3) . . . no
C341 C34 C35 C351 2.4(8) . . . no
Ru2 C34 C341 O341 95.6(6) . . . no
C33 C34 C35 Ru2 -61.4(3) . . . no
C33 C34 C35 C31 0.0(5) . . . no
C33 C34 C35 C351 -177.0(5) . . . no
C341 C34 C35 Ru2 118.0(5) . . . no
C341 C34 C35 C31 179.4(5) . . . no
C33 C34 C341 O341 -173.8(5) . . . no
C33 C34 C341 O342 4.6(8) . . . no
Ru2 C34 C341 O342 -86.1(6) . . . no
C35 C34 C341 O342 -174.7(5) . . . no
C35 C34 C341 O341 7.0(8) . . . no
C34 C35 C351 O352 -5.8(8) . . . no
C34 C35 C351 O351 174.5(5) . . . no
Ru2 C35 C351 O351 83.6(5) . . . no
Ru2 C35 C351 O352 -96.7(5) . . . no
C31 C35 C351 O351 -2.2(7) . . . no
C31 C35 C351 O352 177.5(5) . . . no
C45 C41 C42 Ru2 61.5(4) . . . no
C45 C41 C42 C43 -0.5(7) . . . no
Ru2 C41 C45 C44 62.2(5) . . . no
C42 C41 C45 Ru2 -62.0(4) . . . no
C42 C41 C45 C44 0.2(7) . . . no
Ru2 C41 C42 C43 -62.0(4) . . . no
Ru2 C42 C43 C44 -61.2(4) . . . no
C41 C42 C43 Ru2 61.7(4) . . . no
C41 C42 C43 C44 0.6(7) . . . no
C42 C43 C44 Ru2 61.5(4) . . . no
C42 C43 C44 C45 -0.5(8) . . . no
Ru2 C43 C44 C45 -61.9(5) . . . no
C43 C44 C45 Ru2 62.2(5) . . . no
C43 C44 C45 C41 0.2(8) . . . no
Ru2 C44 C45 C41 -62.1(4) . . . no
