#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:11:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179680 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000259.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_7000259
loop_
_publ_author_name
'Gracia, Raquel'
'Adams, Harry'
'Patmore, Nathan J.'
_publ_section_title
;
 Relationship between metal--metal bond length and internal rotation in
 diruthenium tetracarboxylate paddlewheel complexes
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              259
_journal_page_last               261
_journal_paper_doi               10.1039/b820287g
_journal_year                    2009
_chemical_formula_moiety         'C72 H108 O10 Ru2'
_chemical_formula_sum            'C72 H108 O10 Ru2'
_chemical_formula_weight         1335.72
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.524(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4405(19)
_cell_length_b                   25.876(3)
_cell_length_c                   17.9577(19)
_cell_measurement_reflns_used    8923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.267
_cell_measurement_theta_min      2.404
_cell_volume                     7251.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36056
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8372
_refine_ls_number_restraints     452
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0720P)²+36.8711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                6175
_reflns_number_total             8372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820287g.txt
_cod_data_source_block           Compound_2
_cod_original_cell_volume        7251.1(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7000259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6666(3) 0.11442(19) 0.2982(3) 0.0370(9) Uani 1 1 d U . .
C2 C 0.7606(3) 0.1138(2) 0.3227(3) 0.0458(9) Uani 1 1 d U A .
C3 C 0.8192(3) 0.1349(2) 0.3998(3) 0.0514(9) Uani 1 1 d U . .
C4 C 0.9056(3) 0.1316(3) 0.4200(4) 0.0627(11) Uani 1 1 d DU A .
H4 H 0.9460 0.1451 0.4720 0.075 Uiso 1 1 calc R . .
C5 C 0.9354(4) 0.1097(3) 0.3683(4) 0.0714(11) Uani 1 1 d DU . .
C6 C 0.8764(4) 0.0907(3) 0.2921(4) 0.0672(12) Uani 1 1 d DU A .
H6 H 0.8964 0.0762 0.2554 0.081 Uiso 1 1 calc R . .
C7 C 0.7895(3) 0.0921(3) 0.2679(4) 0.0566(9) Uani 1 1 d U . .
C8 C 0.7917(3) 0.1616(2) 0.4593(3) 0.0542(10) Uani 1 1 d U . .
H8 H 0.7304 0.1722 0.4274 0.065 Uiso 1 1 calc R . .
C9 C 0.7985(4) 0.1240(3) 0.5273(4) 0.0742(16) Uani 1 1 d U . .
H9A H 0.7808 0.1414 0.5656 0.111 Uiso 1 1 calc R . .
H9B H 0.8580 0.1122 0.5580 0.111 Uiso 1 1 calc R . .
H9C H 0.7612 0.0942 0.5020 0.111 Uiso 1 1 calc R . .
C10 C 0.8450(4) 0.2101(3) 0.4978(4) 0.0718(17) Uani 1 1 d U . .
H10A H 0.8256 0.2261 0.5358 0.108 Uiso 1 1 calc R . .
H10B H 0.8381 0.2346 0.4536 0.108 Uiso 1 1 calc R . .
H10C H 0.9056 0.2005 0.5287 0.108 Uiso 1 1 calc R . .
C11 C 1.0304(5) 0.1139(4) 0.3845(7) 0.0751(15) Uani 0.662(8) 1 d PDU A 1
H11 H 1.0379 0.0947 0.3398 0.090 Uiso 0.662(8) 1 calc PR A 1
C12 C 1.0813(6) 0.0878(5) 0.4654(7) 0.083(2) Uani 0.662(8) 1 d PDU A 1
H12A H 1.0607 0.0523 0.4628 0.124 Uiso 0.662(8) 1 calc PR A 1
H12B H 1.0750 0.1067 0.5097 0.124 Uiso 0.662(8) 1 calc PR A 1
H12C H 1.1419 0.0873 0.4772 0.124 Uiso 0.662(8) 1 calc PR A 1
C13 C 1.0616(7) 0.1678(5) 0.3881(8) 0.091(2) Uani 0.662(8) 1 d PDU A 1
H13A H 1.0275 0.1850 0.3348 0.136 Uiso 0.662(8) 1 calc PR A 1
H13B H 1.1220 0.1673 0.3993 0.136 Uiso 0.662(8) 1 calc PR A 1
H13C H 1.0558 0.1867 0.4327 0.136 Uiso 0.662(8) 1 calc PR A 1
C11A C 1.0316(9) 0.0841(7) 0.4153(13) 0.0768(18) Uani 0.338(8) 1 d PDU A 2
H11A H 1.0430 0.0720 0.3683 0.092 Uiso 0.338(8) 1 calc PR A 2
C12A C 1.0557(12) 0.0379(9) 0.4733(13) 0.085(3) Uani 0.338(8) 1 d PDU A 2
H12D H 1.0149 0.0097 0.4467 0.127 Uiso 0.338(8) 1 calc PR A 2
H12E H 1.0540 0.0477 0.5253 0.127 Uiso 0.338(8) 1 calc PR A 2
H12F H 1.1136 0.0264 0.4854 0.127 Uiso 0.338(8) 1 calc PR A 2
C13A C 1.0944(12) 0.1261(10) 0.4536(16) 0.082(3) Uani 0.338(8) 1 d PDU A 2
H13D H 1.0791 0.1556 0.4153 0.123 Uiso 0.338(8) 1 calc PR A 2
H13E H 1.1517 0.1138 0.4650 0.123 Uiso 0.338(8) 1 calc PR A 2
H13F H 1.0941 0.1369 0.5057 0.123 Uiso 0.338(8) 1 calc PR A 2
C14 C 0.7298(4) 0.0719(3) 0.1804(4) 0.0615(11) Uani 1 1 d U A .
H14 H 0.6747 0.0617 0.1808 0.074 Uiso 1 1 calc R . .
C15 C 0.7652(4) 0.0240(3) 0.1570(4) 0.0759(17) Uani 1 1 d U . .
H15A H 0.7771 -0.0028 0.1993 0.114 Uiso 1 1 calc R A .
H15B H 0.8182 0.0330 0.1538 0.114 Uiso 1 1 calc R . .
H15C H 0.7229 0.0111 0.1028 0.114 Uiso 1 1 calc R . .
C16 C 0.7094(4) 0.1146(3) 0.1161(4) 0.0726(15) Uani 1 1 d U . .
H16A H 0.6713 0.1012 0.0608 0.109 Uiso 1 1 calc R A .
H16B H 0.7627 0.1269 0.1164 0.109 Uiso 1 1 calc R . .
H16C H 0.6812 0.1433 0.1298 0.109 Uiso 1 1 calc R . .
C17 C 0.5000 0.0118(3) 0.2500 0.0400(12) Uani 1 2 d SU . .
C18 C 0.5000 -0.0457(3) 0.2500 0.0500(12) Uani 1 2 d SU . .
C19 C 0.5797(5) -0.0713(2) 0.2888(4) 0.0636(10) Uani 1 1 d U . .
C20 C 0.5765(5) -0.1264(3) 0.2877(5) 0.0762(13) Uani 1 1 d DU . .
H20 H 0.6277 -0.1462 0.3132 0.091 Uiso 1 1 calc R . .
C21 C 0.5000 -0.1498(4) 0.2500 0.0829(16) Uani 1 2 d SDU . .
C22 C 0.5000 -0.2124(4) 0.2500 0.0927(18) Uani 1 2 d SDU . .
H22A H 0.4628 -0.2254 0.1962 0.111 Uiso 0.50 1 d P . .
C23 C 0.5950(9) -0.2347(7) 0.2798(11) 0.090 Uiso 0.50 1 d PDU B 5
H23A H 0.5935 -0.2725 0.2810 0.135 Uiso 0.50 1 calc PR B 5
H23B H 0.6323 -0.2217 0.3357 0.135 Uiso 0.50 1 calc PR B 5
H23C H 0.6172 -0.2235 0.2410 0.135 Uiso 0.50 1 calc PR B 5
C24 C 0.4837(11) -0.2291(7) 0.3308(9) 0.090 Uiso 0.50 1 d PDU B 6
H24A H 0.4968 -0.2659 0.3429 0.135 Uiso 0.50 1 calc PR B 6
H24B H 0.4236 -0.2228 0.3179 0.135 Uiso 0.50 1 calc PR B 6
H24C H 0.5209 -0.2086 0.3794 0.135 Uiso 0.50 1 calc PR B 6
C25 C 0.6599(4) -0.0429(3) 0.3280(4) 0.0673(11) Uani 1 1 d DU . .
H25 H 0.6491 -0.0087 0.2991 0.081 Uiso 1 1 calc R . .
C26 C 0.6840(5) -0.0310(3) 0.4202(4) 0.0837(19) Uani 1 1 d DU . .
H26A H 0.7379 -0.0116 0.4449 0.126 Uiso 1 1 calc R . .
H26B H 0.6909 -0.0635 0.4507 0.126 Uiso 1 1 calc R . .
H26C H 0.6384 -0.0104 0.4236 0.126 Uiso 1 1 calc R . .
C27 C 0.7375(5) -0.0665(3) 0.3214(4) 0.0841(18) Uani 1 1 d DU . .
H27A H 0.7875 -0.0440 0.3497 0.126 Uiso 1 1 calc R . .
H27B H 0.7247 -0.0699 0.2627 0.126 Uiso 1 1 calc R . .
H27C H 0.7499 -0.1007 0.3477 0.126 Uiso 1 1 calc R . .
C28 C 0.5000 0.2152(3) 0.2500 0.0471(14) Uani 1 2 d SU . .
C29 C 0.5000 0.2729(3) 0.2500 0.0637(14) Uani 1 2 d SU . .
C30 C 0.4398(5) 0.2981(3) 0.2690(5) 0.0807(12) Uani 1 1 d U . .
C31 C 0.4427(6) 0.3525(3) 0.2684(6) 0.1022(18) Uani 1 1 d DU . .
H31 H 0.4037 0.3718 0.2811 0.123 Uiso 1 1 calc R . .
C32 C 0.5000 0.3778(4) 0.2500 0.113(2) Uani 1 2 d SDU . .
C33 C 0.5173(15) 0.4370(6) 0.2819(13) 0.119(3) Uani 0.50 1 d PDU . .
H33A H 0.5795 0.4431 0.3076 0.142 Uiso 0.50 1 d P . .
C34 C 0.5172(15) 0.4651(6) 0.2914(12) 0.119(3) Uani 0.50 1 d PDU . .
H34A H 0.5102 0.5013 0.2782 0.179 Uiso 0.50 1 d PRD . .
H34B H 0.4881 0.4566 0.3242 0.179 Uiso 0.50 1 d PRD . .
H34C H 0.5770 0.4573 0.3223 0.179 Uiso 0.50 1 d PRD . .
C35 C 0.4912(14) 0.4570(6) 0.3462(14) 0.120(3) Uani 0.50 1 d PDU . .
H35A H 0.5070 0.4926 0.3586 0.179 Uiso 0.50 1 d PRD . .
H35B H 0.4301 0.4537 0.3235 0.179 Uiso 0.50 1 d PRD . .
H35C H 0.5181 0.4369 0.3962 0.179 Uiso 0.50 1 d PRD . .
C36 C 0.3755(5) 0.2697(3) 0.2845(5) 0.0817(13) Uani 1 1 d U . .
H36 H 0.3883 0.2322 0.2827 0.098 Uiso 1 1 calc R . .
C37 C 0.3814(6) 0.2793(4) 0.3697(6) 0.115(2) Uani 1 1 d U . .
H37A H 0.3374 0.2591 0.3764 0.172 Uiso 1 1 calc R . .
H37B H 0.3725 0.3161 0.3760 0.172 Uiso 1 1 calc R . .
H37C H 0.4382 0.2689 0.4123 0.172 Uiso 1 1 calc R . .
C38 C 0.2855(6) 0.2778(4) 0.2186(6) 0.125(3) Uani 1 1 d U . .
H38A H 0.2460 0.2577 0.2326 0.187 Uiso 1 1 calc R . .
H38B H 0.2808 0.2663 0.1648 0.187 Uiso 1 1 calc R . .
H38C H 0.2709 0.3145 0.2155 0.187 Uiso 1 1 calc R . .
C39 C 0.4224(7) 0.1480(4) -0.0148(5) 0.0604(16) Uani 0.721(12) 1 d PU C 3
H39A H 0.4602 0.1759 -0.0171 0.072 Uiso 0.721(12) 1 calc PR C 3
H39B H 0.3764 0.1637 -0.0042 0.072 Uiso 0.721(12) 1 calc PR C 3
C40 C 0.3844(8) 0.1173(4) -0.0960(5) 0.0642(16) Uani 0.721(12) 1 d PU C 3
H40A H 0.3281 0.1023 -0.1069 0.077 Uiso 0.721(12) 1 calc PR C 3
H40B H 0.3775 0.1392 -0.1438 0.077 Uiso 0.721(12) 1 calc PR C 3
C39A C 0.457(2) 0.1595(11) 0.0014(15) 0.061(2) Uani 0.279(12) 1 d PU C 4
H39C H 0.5091 0.1811 0.0247 0.073 Uiso 0.279(12) 1 calc PR C 4
H39D H 0.4085 0.1796 0.0012 0.073 Uiso 0.279(12) 1 calc PR C 4
C40A C 0.437(2) 0.1403(10) -0.0863(12) 0.0626(17) Uani 0.279(12) 1 d PU C 4
H40C H 0.4768 0.1559 -0.1052 0.075 Uiso 0.279(12) 1 calc PR C 4
H40D H 0.3775 0.1500 -0.1261 0.075 Uiso 0.279(12) 1 calc PR C 4
C41 C 0.4471(5) 0.0776(3) -0.0808(3) 0.0652(12) Uani 1 1 d U . .
H41A H 0.4960 0.0907 -0.0894 0.078 Uiso 0.721(12) 1 calc PR C 3
H41B H 0.4218 0.0473 -0.1172 0.078 Uiso 0.721(12) 1 calc PR C 3
H41C H 0.3936 0.0607 -0.1164 0.078 Uiso 0.279(12) 1 d PR C 4
H41D H 0.4904 0.0671 -0.0976 0.078 Uiso 0.279(12) 1 d PR C 4
C42 C 0.4738(4) 0.0647(2) 0.0073(3) 0.0539(12) Uani 1 1 d U C .
H42A H 0.4350 0.0384 0.0121 0.065 Uiso 1 1 calc R . .
H42B H 0.5330 0.0508 0.0331 0.065 Uiso 1 1 calc R . .
O1 O 0.61665(19) 0.12502(13) 0.22312(18) 0.0351(7) Uani 1 1 d . . .
O2 O 0.64108(18) 0.10399(12) 0.35271(17) 0.0327(7) Uani 1 1 d . . .
O3 O 0.50164(18) 0.03422(11) 0.18861(16) 0.0302(6) Uani 1 1 d . . .
O4 O 0.4736(2) 0.19251(12) 0.18057(18) 0.0355(7) Uani 1 1 d . . .
O5 O 0.4696(2) 0.11202(12) 0.04779(19) 0.0389(7) Uani 1 1 d . . .
Ru1 Ru 0.487882(19) 0.113593(12) 0.183199(18) 0.02326(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 123.8(4) . . ?
O1 C1 C2 117.2(4) . . ?
O2 C1 C2 119.1(4) . . ?
C7 C2 C3 120.7(5) . . ?
C7 C2 C1 119.2(4) . . ?
C3 C2 C1 120.1(4) . . ?
C4 C3 C2 117.3(5) . . ?
C4 C3 C8 119.5(5) . . ?
C2 C3 C8 123.2(4) . . ?
C5 C4 C3 122.9(5) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 C11 122.6(6) . . ?
C6 C5 C11 118.0(6) . . ?
C4 C5 C11A 115.3(9) . . ?
C6 C5 C11A 120.1(9) . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 118.5(5) . . ?
C6 C7 C14 117.5(5) . . ?
C2 C7 C14 123.9(5) . . ?
C3 C8 C9 109.7(5) . . ?
C3 C8 C10 111.8(5) . . ?
C9 C8 C10 110.3(5) . . ?
C3 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C10 C8 H8 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 109.7(9) . . ?
C12 C11 C5 105.9(8) . . ?
C13 C11 C5 114.3(8) . . ?
C12 C11 H11 109.0 . . ?
C13 C11 H11 109.0 . . ?
C5 C11 H11 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13A C11A C12A 109.9(18) . . ?
C13A C11A C5 108.5(13) . . ?
C12A C11A C5 125.2(15) . . ?
C13A C11A H11A 103.6 . . ?
C12A C11A H11A 103.6 . . ?
C5 C11A H11A 103.6 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C16 C14 C15 111.5(5) . . ?
C16 C14 C7 110.4(6) . . ?
C15 C14 C7 112.7(5) . . ?
C16 C14 H14 107.3 . . ?
C15 C14 H14 107.3 . . ?
C7 C14 H14 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 O3 125.1(6) 2_655 . ?
O3 C17 C18 117.4(3) 2_655 . ?
O3 C17 C18 117.4(3) . . ?
C19 C18 C19 123.9(8) 2_655 . ?
C19 C18 C17 118.0(4) 2_655 . ?
C19 C18 C17 118.0(4) . . ?
C18 C19 C20 116.1(7) . . ?
C18 C19 C25 121.6(6) . . ?
C20 C19 C25 122.3(6) . . ?
C21 C20 C19 118.7(8) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C20 126.4(11) . 2_655 ?
C20 C21 C22 116.8(5) . . ?
C20 C21 C22 116.8(5) 2_655 . ?
C23 C22 C23 137.8(15) . 2_655 ?
C23 C22 C21 111.1(7) . . ?
C23 C22 C21 111.1(7) 2_655 . ?
C23 C22 C24 69.0(8) . 2_655 ?
C23 C22 C24 99.7(9) 2_655 2_655 ?
C21 C22 C24 105.2(7) . 2_655 ?
C23 C22 C24 99.7(9) . . ?
C23 C22 C24 69.0(8) 2_655 . ?
C21 C22 C24 105.2(7) . . ?
C24 C22 C24 149.6(14) 2_655 . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22A 53.2 2_655 . ?
C21 C22 H22A 110.8 . . ?
C24 C22 H22A 47.5 2_655 . ?
C24 C22 H22A 119.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C19 C25 C27 116.8(6) . . ?
C19 C25 C26 111.3(6) . . ?
C27 C25 C26 109.5(5) . . ?
C19 C25 H25 106.2 . . ?
C27 C25 H25 106.2 . . ?
C26 C25 H25 106.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 O4 124.7(6) . 2_655 ?
O4 C28 C29 117.7(3) . . ?
O4 C28 C29 117.7(3) 2_655 . ?
C30 C29 C30 124.6(9) 2_655 . ?
C30 C29 C28 117.7(4) 2_655 . ?
C30 C29 C28 117.7(4) . . ?
C29 C30 C31 115.4(8) . . ?
C29 C30 C36 122.3(6) . . ?
C31 C30 C36 122.3(7) . . ?
C32 C31 C30 121.2(10) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C31 122.2(11) . 2_655 ?
C31 C32 C33 114.4(12) . . ?
C31 C32 C33 120.2(12) 2_655 . ?
C31 C32 C33 120.2(12) . 2_655 ?
C31 C32 C33 114.4(12) 2_655 2_655 ?
C34 C33 C33 101(2) . 2_655 ?
C34 C33 C34 70(3) . 2_655 ?
C34 C33 C35 57(3) . . ?
C33 C33 C35 129(4) 2_655 . ?
C34 C33 C35 113.3(18) 2_655 . ?
C34 C33 C32 170(3) . . ?
C33 C33 C32 71.4(7) 2_655 . ?
C34 C33 C32 103.2(12) 2_655 . ?
C35 C33 C32 122(2) . . ?
C34 C33 H33A 81.4 . . ?
C33 C33 H33A 119.9 2_655 . ?
C34 C33 H33A 106.3 2_655 . ?
C35 C33 H33A 103.4 . . ?
C32 C33 H33A 108.2 . . ?
C34 C33 H34B 53.1 . . ?
C33 C33 H34B 120.1 2_655 . ?
C34 C33 H34B 104.7 2_655 . ?
C32 C33 H34B 124.0 . . ?
H33A C33 H34B 109.0 . . ?
C34 C33 H34C 58.9 . . ?
C33 C33 H34C 130.2 2_655 . ?
C34 C33 H34C 104.9 2_655 . ?
C35 C33 H34C 81.5 . . ?
C32 C33 H34C 131.1 . . ?
H34B C33 H34C 85.7 . . ?
C33 C34 C35 93(3) . . ?
C33 C34 C34 78(3) . 2_655 ?
C35 C34 C34 137(3) . 2_655 ?
C33 C34 C33 47(2) . 2_655 ?
C35 C34 C33 120(2) . 2_655 ?
C33 C34 H33A 58.3 . . ?
C35 C34 H33A 110.4 . . ?
C34 C34 H33A 100.7 2_655 . ?
C33 C34 H33A 86.5 2_655 . ?
C33 C34 H34A 154.9 . . ?
C35 C34 H34A 107.6 . . ?
C34 C34 H34A 77.3 2_655 . ?
C33 C34 H34A 109.0 2_655 . ?
H33A C34 H34A 123.3 . . ?
C33 C34 H34B 88.4 . . ?
C34 C34 H34B 126.0 2_655 . ?
C33 C34 H34B 109.8 2_655 . ?
H33A C34 H34B 115.6 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 79.3 . . ?
C35 C34 H34C 100.9 . . ?
C34 C34 H34C 118.4 2_655 . ?
C33 C34 H34C 109.7 2_655 . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H35A 132.0 . . ?
C34 C34 H35A 138.8 2_655 . ?
C33 C34 H35A 150.4 2_655 . ?
H33A C34 H35A 118.6 . . ?
H34A C34 H35A 71.6 . . ?
H34B C34 H35A 47.2 . . ?
H34C C34 H35A 97.2 . . ?
C34 C35 H35A 81.7 . . ?
C33 C35 H35A 110.7 . . ?
H34B C35 H35A 99.6 . . ?
C34 C35 H35B 113.5 . . ?
C33 C35 H35B 107.6 . . ?
H34B C35 H35B 86.4 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 128.4 . . ?
C33 C35 H35C 110.1 . . ?
H34B C35 H35C 138.9 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 C38 113.6(8) . . ?
C30 C36 C37 113.5(7) . . ?
C38 C36 C37 110.6(8) . . ?
C30 C36 H36 106.2 . . ?
C38 C36 H36 106.2 . . ?
C37 C36 H36 106.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C39 C40 105.5(7) . . ?
O5 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
O5 C39 H39B 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
C41 C40 C39 102.8(7) . . ?
C41 C40 H40A 111.2 . . ?
C39 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C39 C40 H41C 132.6 . . ?
H40A C40 H41C 77.2 . . ?
H40B C40 H41C 109.0 . . ?
O5 C39A C40A 102.9(19) . . ?
O5 C39A H39C 111.2 . . ?
C40A C39A H39C 111.2 . . ?
O5 C39A H39D 111.2 . . ?
C40A C39A H39D 111.2 . . ?
H39C C39A H39D 109.1 . . ?
C39A C40A C41 106.9(16) . . ?
C39A C40A H40C 110.3 . . ?
C41 C40A H40C 110.3 . . ?
C39A C40A H40D 110.3 . . ?
C41 C40A H40D 110.3 . . ?
H40C C40A H40D 108.6 . . ?
C40 C41 C42 102.5(6) . . ?
C42 C41 C40A 105.3(8) . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41A 111.3 . . ?
C40A C41 H41A 74.5 . . ?
C40 C41 H41B 111.3 . . ?
C42 C41 H41B 111.3 . . ?
C40A C41 H41B 138.0 . . ?
H41A C41 H41B 109.2 . . ?
C40 C41 H41C 76.7 . . ?
C42 C41 H41C 110.7 . . ?
C40A C41 H41C 111.2 . . ?
H41A C41 H41C 134.0 . . ?
C40 C41 H41D 141.0 . . ?
C42 C41 H41D 110.7 . . ?
C40A C41 H41D 110.1 . . ?
H41B C41 H41D 75.6 . . ?
H41C C41 H41D 108.8 . . ?
O5 C42 C41 106.5(5) . . ?
O5 C42 H42A 110.4 . . ?
C41 C42 H42A 110.4 . . ?
O5 C42 H42B 110.4 . . ?
C41 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C1 O1 Ru1 117.7(3) . . ?
C1 O2 Ru1 116.2(3) . 2_655 ?
C17 O3 Ru1 116.9(3) . . ?
C28 O4 Ru1 116.8(3) . . ?
C39 O5 C42 107.6(5) . . ?
C42 O5 C39A 117.5(11) . . ?
C39 O5 Ru1 125.9(4) . . ?
C42 O5 Ru1 122.1(3) . . ?
C39A O5 Ru1 120.4(10) . . ?
O1 Ru1 O4 88.14(13) . . ?
O1 Ru1 O2 177.57(12) . 2_655 ?
O4 Ru1 O2 90.47(12) . 2_655 ?
O1 Ru1 O3 92.34(12) . . ?
O4 Ru1 O3 178.46(11) . . ?
O2 Ru1 O3 88.99(12) 2_655 . ?
O1 Ru1 Ru1 88.41(8) . 2_655 ?
O4 Ru1 Ru1 89.28(8) . 2_655 ?
O2 Ru1 Ru1 89.58(8) 2_655 2_655 ?
O3 Ru1 Ru1 89.27(7) . 2_655 ?
O1 Ru1 O5 89.14(12) . . ?
O4 Ru1 O5 92.01(11) . . ?
O2 Ru1 O5 92.90(12) 2_655 . ?
O3 Ru1 O5 89.46(11) . . ?
Ru1 Ru1 O5 177.19(9) 2_655 . ?
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
C1 O1 1.266(6) . ?
C1 O2 1.271(5) . ?
C1 C2 1.496(6) . ?
C2 C7 1.408(7) . ?
C2 C3 1.413(7) . ?
C3 C4 1.386(7) . ?
C3 C8 1.518(7) . ?
C4 C5 1.373(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(7) . ?
C5 C11 1.554(9) . ?
C5 C11A 1.644(14) . ?
C6 C7 1.377(7) . ?
C6 H6 0.9500 . ?
C7 C14 1.538(8) . ?
C8 C9 1.525(9) . ?
C8 C10 1.530(8) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.484(12) . ?
C11 C13 1.488(13) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11A C13A 1.478(16) . ?
C11A C12A 1.516(17) . ?
C11A H11A 1.0000 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14 C16 1.523(10) . ?
C14 C15 1.524(9) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O3 1.257(4) 2_655 ?
C17 O3 1.257(4) . ?
C17 C18 1.489(10) . ?
C18 C19 1.411(7) 2_655 ?
C18 C19 1.411(7) . ?
C19 C20 1.427(9) . ?
C19 C25 1.454(10) . ?
C20 C21 1.341(8) . ?
C20 H20 0.9500 . ?
C21 C20 1.341(8) 2_655 ?
C21 C22 1.619(13) . ?
C22 C23 1.604(12) . ?
C22 C23 1.604(12) 2_655 ?
C22 C24 1.657(13) 2_655 ?
C22 C24 1.657(13) . ?
C22 H22A 0.9531 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.538(8) . ?
C25 C26 1.546(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O4 1.264(4) . ?
C28 O4 1.264(4) 2_655 ?
C28 C29 1.494(10) . ?
C29 C30 1.400(8) 2_655 ?
C29 C30 1.400(8) . ?
C30 C31 1.411(10) . ?
C30 C36 1.467(11) . ?
C31 C32 1.352(9) . ?
C31 H31 0.9500 . ?
C32 C31 1.352(9) 2_655 ?
C32 C33 1.616(14) . ?
C32 C33 1.616(14) 2_655 ?
C33 C34 0.748(19) . ?
C33 C33 1.03(4) 2_655 ?
C33 C34 1.38(2) 2_655 ?
C33 C35 1.51(3) . ?
C33 H33A 0.9832 . ?
C33 H34B 1.2003 . ?
C33 H34C 1.1013 . ?
C34 C35 1.27(3) . ?
C34 C34 1.33(4) 2_655 ?
C34 C33 1.38(2) 2_655 ?
C34 H33A 1.1427 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H34B 0.3730 . ?
C35 H35A 0.9601 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C38 1.500(11) . ?
C36 C37 1.507(11) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O5 1.408(10) . ?
C39 C40 1.528(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.435(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C39A O5 1.44(3) . ?
C39A C40A 1.53(3) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41 1.63(3) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41 C42 1.475(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9700 . ?
C41 H41D 0.9700 . ?
C42 O5 1.443(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O1 Ru1 2.051(3) . ?
O2 Ru1 2.059(3) 2_655 ?
O3 Ru1 2.065(3) . ?
O4 Ru1 2.055(3) . ?
O5 Ru1 2.308(3) . ?
Ru1 O2 2.059(3) 2_655 ?
Ru1 Ru1 2.2425(6) 2_655 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -40.5(8) . . . . ?
O2 C1 C2 C7 138.9(6) . . . . ?
O1 C1 C2 C3 139.3(6) . . . . ?
O2 C1 C2 C3 -41.4(8) . . . . ?
C7 C2 C3 C4 -2.3(10) . . . . ?
C1 C2 C3 C4 177.9(6) . . . . ?
C7 C2 C3 C8 176.3(6) . . . . ?
C1 C2 C3 C8 -3.5(9) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C8 C3 C4 C5 -177.7(7) . . . . ?
C3 C4 C5 C6 0.9(12) . . . . ?
C3 C4 C5 C11 169.9(8) . . . . ?
C3 C4 C5 C11A -151.7(10) . . . . ?
C4 C5 C6 C7 -1.4(12) . . . . ?
C11 C5 C6 C7 -171.0(8) . . . . ?
C11A C5 C6 C7 149.8(11) . . . . ?
C5 C6 C7 C2 0.1(12) . . . . ?
C5 C6 C7 C14 177.6(7) . . . . ?
C3 C2 C7 C6 1.8(10) . . . . ?
C1 C2 C7 C6 -178.4(6) . . . . ?
C3 C2 C7 C14 -175.5(6) . . . . ?
C1 C2 C7 C14 4.2(10) . . . . ?
C4 C3 C8 C9 -82.9(7) . . . . ?
C2 C3 C8 C9 98.5(7) . . . . ?
C4 C3 C8 C10 39.8(9) . . . . ?
C2 C3 C8 C10 -138.8(6) . . . . ?
C4 C5 C11 C12 62.0(11) . . . . ?
C6 C5 C11 C12 -128.9(9) . . . . ?
C11A C5 C11 C12 -25.7(14) . . . . ?
C4 C5 C11 C13 -58.8(13) . . . . ?
C6 C5 C11 C13 110.3(10) . . . . ?
C11A C5 C11 C13 -147(2) . . . . ?
C4 C5 C11A C13A -67.6(19) . . . . ?
C6 C5 C11A C13A 140.4(16) . . . . ?
C11 C5 C11A C13A 43.9(14) . . . . ?
C4 C5 C11A C12A 65(2) . . . . ?
C6 C5 C11A C12A -87(2) . . . . ?
C11 C5 C11A C12A 176(3) . . . . ?
C6 C7 C14 C16 -86.5(8) . . . . ?
C2 C7 C14 C16 90.8(8) . . . . ?
C6 C7 C14 C15 38.9(9) . . . . ?
C2 C7 C14 C15 -143.7(7) . . . . ?
O3 C17 C18 C19 92.2(3) 2_655 . . 2_655 ?
O3 C17 C18 C19 -87.8(3) . . . 2_655 ?
O3 C17 C18 C19 -87.8(3) 2_655 . . . ?
O3 C17 C18 C19 92.2(3) . . . . ?
C19 C18 C19 C20 -0.4(4) 2_655 . . . ?
C17 C18 C19 C20 179.6(4) . . . . ?
C19 C18 C19 C25 -179.8(6) 2_655 . . . ?
C17 C18 C19 C25 0.2(6) . . . . ?
C18 C19 C20 C21 0.8(8) . . . . ?
C25 C19 C20 C21 -179.9(5) . . . . ?
C19 C20 C21 C20 -0.4(4) . . . 2_655 ?
C19 C20 C21 C22 179.6(4) . . . . ?
C20 C21 C22 C23 -11.7(7) . . . . ?
C20 C21 C22 C23 168.3(7) 2_655 . . . ?
C20 C21 C22 C23 168.3(7) . . . 2_655 ?
C20 C21 C22 C23 -11.7(7) 2_655 . . 2_655 ?
C20 C21 C22 C24 -84.7(7) . . . 2_655 ?
C20 C21 C22 C24 95.3(7) 2_655 . . 2_655 ?
C20 C21 C22 C24 95.3(7) . . . . ?
C20 C21 C22 C24 -84.7(7) 2_655 . . . ?
C18 C19 C25 C27 -144.6(5) . . . . ?
C20 C19 C25 C27 36.1(8) . . . . ?
C18 C19 C25 C26 88.7(6) . . . . ?
C20 C19 C25 C26 -90.7(7) . . . . ?
O4 C28 C29 C30 -70.8(4) . . . 2_655 ?
O4 C28 C29 C30 109.2(4) 2_655 . . 2_655 ?
O4 C28 C29 C30 109.2(4) . . . . ?
O4 C28 C29 C30 -70.8(4) 2_655 . . . ?
C30 C29 C30 C31 -0.2(5) 2_655 . . . ?
C28 C29 C30 C31 179.8(5) . . . . ?
C30 C29 C30 C36 177.0(8) 2_655 . . . ?
C28 C29 C30 C36 -3.0(8) . . . . ?
C29 C30 C31 C32 0.4(11) . . . . ?
C36 C30 C31 C32 -176.8(7) . . . . ?
C30 C31 C32 C31 -0.2(6) . . . 2_655 ?
C30 C31 C32 C33 -160.0(9) . . . . ?
C30 C31 C32 C33 158.5(10) . . . 2_655 ?
C31 C32 C33 C34 -64(25) . . . . ?
C31 C32 C33 C34 136(25) 2_655 . . . ?
C33 C32 C33 C34 44(23) 2_655 . . . ?
C31 C32 C33 C33 -108(3) . . . 2_655 ?
C31 C32 C33 C33 91(3) 2_655 . . 2_655 ?
C31 C32 C33 C34 -112.3(17) . . . 2_655 ?
C31 C32 C33 C34 87.4(17) 2_655 . . 2_655 ?
C33 C32 C33 C34 -4(2) 2_655 . . 2_655 ?
C31 C32 C33 C35 16.1(19) . . . . ?
C31 C32 C33 C35 -144.2(15) 2_655 . . . ?
C33 C32 C33 C35 125(4) 2_655 . . . ?
C33 C33 C34 C35 129(4) 2_655 . . . ?
C34 C33 C34 C35 137(3) 2_655 . . . ?
C32 C33 C34 C35 87(25) . . . . ?
C33 C33 C34 C34 -8(5) 2_655 . . 2_655 ?
C35 C33 C34 C34 -137(3) . . . 2_655 ?
C32 C33 C34 C34 -51(26) . . . 2_655 ?
C34 C33 C34 C33 8(5) 2_655 . . 2_655 ?
C35 C33 C34 C33 -129(4) . . . 2_655 ?
C32 C33 C34 C33 -42(22) . . . 2_655 ?
C34 C34 C35 C33 76(2) 2_655 . . . ?
C33 C34 C35 C33 41(3) 2_655 . . . ?
C33 C33 C35 C34 -77(3) 2_655 . . . ?
C34 C33 C35 C34 -44(3) 2_655 . . . ?
C32 C33 C35 C34 -168(3) . . . . ?
C29 C30 C36 C38 -112.2(8) . . . . ?
C31 C30 C36 C38 64.8(11) . . . . ?
C29 C30 C36 C37 120.3(7) . . . . ?
C31 C30 C36 C37 -62.7(10) . . . . ?
O5 C39 C40 C41 -30.6(10) . . . . ?
O5 C39A C40A C41 -4(2) . . . . ?
C39 C40 C41 C42 38.2(9) . . . . ?
C39 C40 C41 C40A -60.8(13) . . . . ?
C39A C40A C41 C40 90(2) . . . . ?
C39A C40A C41 C42 -1(2) . . . . ?
C40 C41 C42 O5 -33.7(8) . . . . ?
C40A C41 C42 O5 6.3(13) . . . . ?
O2 C1 O1 Ru1 -10.0(6) . . . . ?
C2 C1 O1 Ru1 169.3(3) . . . . ?
O1 C1 O2 Ru1 -7.2(6) . . . 2_655 ?
C2 C1 O2 Ru1 173.5(3) . . . 2_655 ?
O3 C17 O3 Ru1 -6.68(9) 2_655 . . . ?
C18 C17 O3 Ru1 173.32(9) . . . . ?
O4 C28 O4 Ru1 -7.25(10) 2_655 . . . ?
C29 C28 O4 Ru1 172.75(10) . . . . ?
C40 C39 O5 C42 9.6(9) . . . . ?
C40 C39 O5 C39A 127(4) . . . . ?
C40 C39 O5 Ru1 -147.0(6) . . . . ?
C41 C42 O5 C39 14.4(8) . . . . ?
C41 C42 O5 C39A -10.4(16) . . . . ?
C41 C42 O5 Ru1 172.1(4) . . . . ?
C40A C39A O5 C39 -63(3) . . . . ?
C40A C39A O5 C42 9(2) . . . . ?
C40A C39A O5 Ru1 -173.2(13) . . . . ?
C1 O1 Ru1 O4 108.0(3) . . . . ?
C1 O1 Ru1 O3 -70.5(3) . . . . ?
C1 O1 Ru1 Ru1 18.7(3) . . . 2_655 ?
C1 O1 Ru1 O5 -160.0(3) . . . . ?
C28 O4 Ru1 O1 -73.2(2) . . . . ?
C28 O4 Ru1 O2 104.8(2) . . . 2_655 ?
C28 O4 Ru1 Ru1 15.2(2) . . . 2_655 ?
C28 O4 Ru1 O5 -162.3(2) . . . . ?
C17 O3 Ru1 O1 102.4(2) . . . . ?
C17 O3 Ru1 O2 -75.6(2) . . . 2_655 ?
C17 O3 Ru1 Ru1 14.04(19) . . . 2_655 ?
C17 O3 Ru1 O5 -168.5(2) . . . . ?
C39 O5 Ru1 O1 -115.7(7) . . . . ?
C42 O5 Ru1 O1 90.8(4) . . . . ?
C39A O5 Ru1 O1 -86.7(15) . . . . ?
C39 O5 Ru1 O4 -27.6(7) . . . . ?
C42 O5 Ru1 O4 179.0(4) . . . . ?
C39A O5 Ru1 O4 1.4(15) . . . . ?
C39 O5 Ru1 O2 63.0(7) . . . 2_655 ?
C42 O5 Ru1 O2 -90.5(4) . . . 2_655 ?
C39A O5 Ru1 O2 92.0(15) . . . 2_655 ?
C39 O5 Ru1 O3 152.0(7) . . . . ?
C42 O5 Ru1 O3 -1.5(4) . . . . ?
C39A O5 Ru1 O3 -179.0(15) . . . . ?
