#------------------------------------------------------------------------------
#$Date: 2019-11-26 16:16:40 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/93/4089380.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_4089380
loop_
_publ_author_name
'Salembier, Hélori'
'Mauldin, Joshua'
'Hammond, Tom'
'Wallace, Rodney'
'Alqassab, Essa'
'Hall, Michael B.'
'Pérez, Lisa M.'
'Chen, Yuen-Jing Alexis'
'Turner, Katherine E.'
'Bockoven, Eric'
'Brennessel, William'
'Chin, Robert M.'
_publ_section_title
;
 Diruthenium Naphthalene and Anthracene Complexes Containing a Doubly
 Linked Dicyclopentadienyl Ligand
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              4838
_journal_paper_doi               10.1021/om300384d
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C26 H26 Ru2, 2(C F3 O3 S), 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C32 H34 F6 N2 O7 Ru2 S2'
_chemical_formula_weight         938.87
_chemical_name_common            unimc14
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 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                 117.789(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.432(2)
_cell_length_b                   9.5350(8)
_cell_length_c                   14.8903(12)
_cell_measurement_reflns_used    3840
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      35.05
_cell_measurement_theta_min      2.29
_cell_volume                     3445.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37827
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.8129
_exptl_absorpt_correction_T_min  0.7664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         9585
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0542P)²+5.5628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                6653
_reflns_number_total             9585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300384d_si_002.cif
_cod_data_source_block           2plusplus
_cod_database_code               4089380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.382861(10) 0.0000 0.060211(18) 0.02896(6) Uani 1 2 d S . .
Ru2 Ru 0.367863(11) 0.0000 0.251877(19) 0.03105(7) Uani 1 2 d S . .
C1 C 0.30338(9) 0.0759(2) 0.07954(18) 0.0322(4) Uani 1 1 d . . .
C2 C 0.31181(10) 0.1476(2) 0.00373(18) 0.0358(5) Uani 1 1 d . . .
H2A H 0.3179 0.2450 0.0089 0.043 Uiso 1 1 calc R . .
C3 C 0.31100(10) 0.0735(3) -0.07850(18) 0.0389(5) Uani 1 1 d . . .
H3A H 0.3105 0.1227 -0.1337 0.047 Uiso 1 1 calc R . .
C4 C 0.29956(11) 0.1479(3) 0.1600(2) 0.0408(5) Uani 1 1 d . . .
H4A H 0.3056 0.2453 0.1675 0.049 Uiso 1 1 calc R . .
C5 C 0.28690(12) 0.0744(4) 0.2280(2) 0.0505(7) Uani 1 1 d . . .
H5A H 0.2784 0.1237 0.2736 0.061 Uiso 1 1 calc R . .
C6 C 0.46416(9) 0.0757(3) 0.16967(17) 0.0345(4) Uani 1 1 d . . .
C7 C 0.45271(11) 0.1217(4) 0.0707(2) 0.0503(7) Uani 1 1 d . . .
H7A H 0.4506 0.2152 0.0493 0.060 Uiso 1 1 calc R . .
C8 C 0.44499(17) 0.0000 0.0102(3) 0.0565(12) Uani 1 2 d S . .
H8A H 0.4362 0.0000 -0.0588 0.068 Uiso 1 2 calc SR . .
C9 C 0.45256(9) 0.0760(2) 0.31846(16) 0.0312(4) Uani 1 1 d . . .
C10 C 0.42865(12) 0.1207(3) 0.37972(19) 0.0444(6) Uani 1 1 d . . .
H10A H 0.4241 0.2142 0.3943 0.053 Uiso 1 1 calc R . .
C11 C 0.41281(18) 0.0000 0.4153(3) 0.0508(10) Uani 1 2 d S . .
H11A H 0.3948 0.0000 0.4557 0.061 Uiso 1 2 calc SR . .
C12 C 0.47390(10) 0.1642(2) 0.26008(18) 0.0355(5) Uani 1 1 d . . .
C13 C 0.44382(14) 0.3043(3) 0.2280(3) 0.0530(8) Uani 1 1 d . . .
H13A H 0.4045 0.2878 0.1890 0.080 Uiso 1 1 calc R . .
H13B H 0.4567 0.3553 0.1868 0.080 Uiso 1 1 calc R . .
H13C H 0.4511 0.3590 0.2880 0.080 Uiso 1 1 calc R . .
C14 C 0.53569(12) 0.1940(3) 0.3261(2) 0.0498(7) Uani 1 1 d . . .
H14A H 0.5558 0.1060 0.3451 0.075 Uiso 1 1 calc R . .
H14B H 0.5412 0.2441 0.3868 0.075 Uiso 1 1 calc R . .
H14C H 0.5491 0.2505 0.2880 0.075 Uiso 1 1 calc R . .
S1 S 0.36940(4) 0.5000 0.89683(8) 0.04018(19) Uani 1 2 d S . .
O1 O 0.40029(18) 0.5000 1.0069(3) 0.0793(13) Uani 1 2 d S . .
O2 O 0.34027(12) 0.3742(3) 0.8548(2) 0.0736(8) Uani 1 1 d . . .
C15 C 0.4237(2) 0.5000 0.8595(4) 0.0519(10) Uani 1 2 d S . .
F1 F 0.45507(11) 0.3874(3) 0.8933(2) 0.0881(8) Uani 1 1 d . . .
F2 F 0.40266(15) 0.5000 0.7588(2) 0.0747(9) Uani 1 2 d S . .
S2 S 0.67673(12) 0.5109(9) 0.66022(19) 0.0501(8) Uani 0.3031(19) 1 d PD A -1
O3 O 0.7276(3) 0.4428(13) 0.6905(10) 0.133(6) Uani 0.3031(19) 1 d PD A -1
O4 O 0.6766(8) 0.6602(10) 0.6486(18) 0.157(6) Uani 0.3031(19) 1 d PD A -1
O5 O 0.6443(7) 0.461(2) 0.7054(12) 0.100(3) Uani 0.3031(19) 1 d PD A -1
C16 C 0.6383(4) 0.4498(13) 0.5317(6) 0.085(4) Uani 0.3031(19) 1 d PD A -1
F3 F 0.5864(4) 0.487(2) 0.4931(10) 0.213(9) Uani 0.3031(19) 1 d PD A -1
F4 F 0.6387(9) 0.3112(14) 0.5304(16) 0.130(4) Uani 0.3031(19) 1 d PD A -1
F5 F 0.6571(6) 0.496(3) 0.4717(6) 0.167(7) Uani 0.3031(19) 1 d PD A -1
S2' S 0.6502(2) 0.5278(5) 0.6342(3) 0.0501(8) Uani 0.1969(19) 1 d PD A -5
O3' O 0.5961(5) 0.558(2) 0.5604(12) 0.133(6) Uani 0.1969(19) 1 d PD A -5
O4' O 0.6870(9) 0.6461(18) 0.659(2) 0.157(6) Uani 0.1969(19) 1 d PD A -5
O5' O 0.6551(11) 0.454(3) 0.7216(15) 0.100(3) Uani 0.1969(19) 1 d PD A -5
C16' C 0.6794(6) 0.4042(16) 0.5816(10) 0.085(4) Uani 0.1969(19) 1 d PD A -5
F3' F 0.7270(8) 0.357(2) 0.6533(15) 0.213(9) Uani 0.1969(19) 1 d PD A -5
F4' F 0.6460(12) 0.297(2) 0.543(2) 0.130(4) Uani 0.1969(19) 1 d PD A -5
F5' F 0.6882(10) 0.463(4) 0.5116(12) 0.167(7) Uani 0.1969(19) 1 d PD A -5
N1 N 0.3061(4) 0.9517(8) 0.4828(7) 0.094(3) Uani 0.50 1 d PD B -1
C17 C 0.3098(4) 0.8698(11) 0.5404(8) 0.084(3) Uani 0.50 1 d PD B -1
C18 C 0.312(2) 0.785(4) 0.6490(17) 0.109(7) Uani 0.50 1 d PD B -1
H18A H 0.3286 0.8479 0.7068 0.164 Uiso 0.50 1 calc PR B -1
H18B H 0.3344 0.7007 0.6634 0.164 Uiso 0.50 1 calc PR B -1
H18C H 0.2753 0.7606 0.6359 0.164 Uiso 0.50 1 calc PR B -1
N2 N 0.3823(4) 0.9614(12) 0.7657(5) 0.104(5) Uani 0.50 1 d PD C -5
C19 C 0.3517(4) 0.8814(12) 0.7152(6) 0.075(2) Uani 0.50 1 d PD C -5
C20 C 0.308(2) 0.764(3) 0.6177(18) 0.109(7) Uani 0.50 1 d PD C -5
H20A H 0.2701 0.7899 0.5943 0.164 Uiso 0.50 1 calc PR C -5
H20B H 0.3143 0.6691 0.6442 0.164 Uiso 0.50 1 calc PR C -5
H20C H 0.3169 0.7691 0.5615 0.164 Uiso 0.50 1 calc PR C -5
O6 O 0.68123(13) 0.5000 0.9211(2) 0.0478(6) Uani 1 2 d S . .
H6A H 0.6523 0.5000 0.9284 0.057 Uiso 1 2 d SR . .
H6B H 0.6658 0.5000 0.8566 0.057 Uiso 1 2 d SR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C8 Ru1 C6 63.92(12) . .
C8 Ru1 C6 63.92(12) . 6
C6 Ru1 C6 38.61(13) . 6
C8 Ru1 C7 38.30(11) . .
C6 Ru1 C7 38.11(9) . .
C6 Ru1 C7 64.20(10) 6 .
C8 Ru1 C7 38.30(11) . 6
C6 Ru1 C7 64.20(10) . 6
C6 Ru1 C7 38.11(9) 6 6
C7 Ru1 C7 64.2(2) . 6
C8 Ru1 C3 100.51(13) . .
C6 Ru1 C3 138.74(10) . .
C6 Ru1 C3 164.22(10) 6 .
C7 Ru1 C3 105.67(10) . .
C7 Ru1 C3 127.50(10) 6 .
C8 Ru1 C3 100.51(13) . 6
C6 Ru1 C3 164.22(10) . 6
C6 Ru1 C3 138.74(10) 6 6
C7 Ru1 C3 127.50(10) . 6
C7 Ru1 C3 105.67(10) 6 6
C3 Ru1 C3 37.14(14) . 6
C8 Ru1 C2 124.30(10) . .
C6 Ru1 C2 118.87(9) . .
C6 Ru1 C2 154.27(9) 6 .
C7 Ru1 C2 106.00(11) . .
C7 Ru1 C2 161.39(11) 6 .
C3 Ru1 C2 36.98(10) . .
C3 Ru1 C2 66.66(9) 6 .
C8 Ru1 C2 124.30(10) . 6
C6 Ru1 C2 154.27(9) . 6
C6 Ru1 C2 118.87(9) 6 6
C7 Ru1 C2 161.39(11) . 6
C7 Ru1 C2 106.00(11) 6 6
C3 Ru1 C2 66.66(9) . 6
C3 Ru1 C2 36.98(10) 6 6
C2 Ru1 C2 78.42(13) . 6
C8 Ru1 C1 159.35(8) . .
C6 Ru1 C1 118.20(9) . .
C6 Ru1 C1 131.97(8) 6 .
C7 Ru1 C1 129.60(11) . .
C7 Ru1 C1 162.33(11) 6 .
C3 Ru1 C1 63.73(9) . .
C3 Ru1 C1 75.31(9) 6 .
C2 Ru1 C1 35.28(8) . .
C2 Ru1 C1 63.82(8) 6 .
C8 Ru1 C1 159.35(8) . 6
C6 Ru1 C1 131.97(8) . 6
C6 Ru1 C1 118.20(9) 6 6
C7 Ru1 C1 162.33(11) . 6
C7 Ru1 C1 129.60(11) 6 6
C3 Ru1 C1 75.31(9) . 6
C3 Ru1 C1 63.73(9) 6 6
C2 Ru1 C1 63.82(8) . 6
C2 Ru1 C1 35.28(8) 6 6
C1 Ru1 C1 34.52(11) . 6
C8 Ru1 Ru2 142.40(11) . .
C6 Ru1 Ru2 80.72(6) . .
C6 Ru1 Ru2 80.72(6) 6 .
C7 Ru1 Ru2 115.31(8) . .
C7 Ru1 Ru2 115.31(8) 6 .
C3 Ru1 Ru2 115.03(7) . .
C3 Ru1 Ru2 115.03(7) 6 .
C2 Ru1 Ru2 82.99(7) . .
C2 Ru1 Ru2 82.99(7) 6 .
C1 Ru1 Ru2 51.32(5) . .
C1 Ru1 Ru2 51.31(5) 6 .
C11 Ru2 C9 63.85(13) . .
C11 Ru2 C9 63.86(13) . 6
C9 Ru2 C9 38.80(11) . 6
C11 Ru2 C10 38.12(10) . .
C9 Ru2 C10 37.83(10) . .
C9 Ru2 C10 63.91(10) 6 .
C11 Ru2 C10 38.12(10) . 6
C9 Ru2 C10 63.91(10) . 6
C9 Ru2 C10 37.83(10) 6 6
C10 Ru2 C10 63.60(16) . 6
C11 Ru2 C5 100.70(14) . 6
C9 Ru2 C5 164.37(10) . 6
C9 Ru2 C5 138.46(11) 6 6
C10 Ru2 C5 127.92(11) . 6
C10 Ru2 C5 105.92(11) 6 6
C11 Ru2 C5 100.70(14) . .
C9 Ru2 C5 138.46(11) . .
C9 Ru2 C5 164.37(10) 6 .
C10 Ru2 C5 105.92(11) . .
C10 Ru2 C5 127.92(11) 6 .
C5 Ru2 C5 37.68(19) 6 .
C11 Ru2 C4 124.54(10) . .
C9 Ru2 C4 118.72(10) . .
C9 Ru2 C4 154.20(10) 6 .
C10 Ru2 C4 106.43(11) . .
C10 Ru2 C4 161.62(11) 6 .
C5 Ru2 C4 66.95(12) 6 .
C5 Ru2 C4 36.90(11) . .
C11 Ru2 C4 124.54(10) . 6
C9 Ru2 C4 154.21(10) . 6
C9 Ru2 C4 118.72(10) 6 6
C10 Ru2 C4 161.62(11) . 6
C10 Ru2 C4 106.43(11) 6 6
C5 Ru2 C4 36.90(11) 6 6
C5 Ru2 C4 66.95(12) . 6
C4 Ru2 C4 78.39(15) . 6
C11 Ru2 C1 159.41(9) . 6
C9 Ru2 C1 132.06(8) . 6
C9 Ru2 C1 118.28(8) 6 6
C10 Ru2 C1 162.46(10) . 6
C10 Ru2 C1 129.96(10) 6 6
C5 Ru2 C1 63.48(10) 6 6
C5 Ru2 C1 75.18(10) . 6
C4 Ru2 C1 63.57(9) . 6
C4 Ru2 C1 35.08(9) 6 6
C11 Ru2 C1 159.41(9) . .
C9 Ru2 C1 118.28(8) . .
C9 Ru2 C1 132.06(8) 6 .
C10 Ru2 C1 129.96(10) . .
C10 Ru2 C1 162.45(10) 6 .
C5 Ru2 C1 75.18(10) 6 .
C5 Ru2 C1 63.48(10) . .
C4 Ru2 C1 35.08(9) . .
C4 Ru2 C1 63.57(9) 6 .
C1 Ru2 C1 34.34(11) 6 .
C11 Ru2 Ru1 142.77(12) . .
C9 Ru2 Ru1 81.16(6) . .
C9 Ru2 Ru1 81.16(6) 6 .
C10 Ru2 Ru1 115.59(8) . .
C10 Ru2 Ru1 115.59(8) 6 .
C5 Ru2 Ru1 114.43(8) 6 .
C5 Ru2 Ru1 114.43(8) . .
C4 Ru2 Ru1 82.42(7) . .
C4 Ru2 Ru1 82.42(7) 6 .
C1 Ru2 Ru1 50.97(6) 6 .
C1 Ru2 Ru1 50.96(6) . .
C4 C1 C2 122.4(2) . .
C4 C1 C1 118.79(15) . 6
C2 C1 C1 118.63(14) . 6
C4 C1 Ru1 131.43(16) . .
C2 C1 Ru1 64.24(13) . .
C1 C1 Ru1 72.74(5) 6 .
C4 C1 Ru2 64.06(13) . .
C2 C1 Ru2 131.70(16) . .
C1 C1 Ru2 72.83(5) 6 .
Ru1 C1 Ru2 77.72(6) . .
C3 C2 C1 120.4(2) . .
C3 C2 Ru1 70.53(14) . .
C1 C2 Ru1 80.47(13) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
Ru1 C2 H2A 120.1 . .
C3 C3 C2 120.19(14) 6 .
C3 C3 Ru1 71.43(7) 6 .
C2 C3 Ru1 72.48(13) . .
C3 C3 H3A 119.9 6 .
C2 C3 H3A 119.9 . .
Ru1 C3 H3A 128.4 . .
C5 C4 C1 120.4(3) . .
C5 C4 Ru2 70.20(16) . .
C1 C4 Ru2 80.85(14) . .
C5 C4 H4A 119.8 . .
C1 C4 H4A 119.8 . .
Ru2 C4 H4A 120.0 . .
C4 C5 C5 120.00(18) . 6
C4 C5 Ru2 72.90(15) . .
C5 C5 Ru2 71.16(9) 6 .
C4 C5 H5A 120.0 . .
C5 C5 H5A 120.0 6 .
Ru2 C5 H5A 128.1 . .
C7 C6 C6 107.93(19) . 6
C7 C6 C12 127.9(3) . .
C6 C6 C12 124.16(13) 6 .
C7 C6 Ru1 70.95(15) . .
C6 C6 Ru1 70.69(7) 6 .
C12 C6 Ru1 123.19(17) . .
C8 C7 C6 107.4(3) . .
C8 C7 Ru1 69.8(2) . .
C6 C7 Ru1 70.93(14) . .
C8 C7 H7A 126.3 . .
C6 C7 H7A 126.3 . .
Ru1 C7 H7A 124.6 . .
C7 C8 C7 109.3(3) . 6
C7 C8 Ru1 71.91(19) . .
C7 C8 Ru1 71.91(19) 6 .
C7 C8 H8A 125.4 . .
C7 C8 H8A 125.4 6 .
Ru1 C8 H8A 122.4 . .
C10 C9 C9 107.53(16) . 6
C10 C9 C12 128.6(2) . .
C9 C9 C12 123.86(13) 6 .
C10 C9 Ru2 71.17(15) . .
C9 C9 Ru2 70.60(6) 6 .
C12 C9 Ru2 122.68(15) . .
C9 C10 C11 108.1(3) . .
C9 C10 Ru2 71.00(14) . .
C11 C10 Ru2 69.83(19) . .
C9 C10 H10A 125.9 . .
C11 C10 H10A 125.9 . .
Ru2 C10 H10A 124.8 . .
C10 C11 C10 108.6(3) . 6
C10 C11 Ru2 72.05(18) . .
C10 C11 Ru2 72.05(18) 6 .
C10 C11 H11A 125.7 . .
C10 C11 H11A 125.7 6 .
Ru2 C11 H11A 121.9 . .
C6 C12 C9 104.34(18) . .
C6 C12 C13 111.6(2) . .
C9 C12 C13 111.7(2) . .
C6 C12 C14 111.0(2) . .
C9 C12 C14 110.0(2) . .
C13 C12 C14 108.2(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O2 S1 O2 115.9(3) . 6_565
O2 S1 O1 114.27(15) . .
O2 S1 O1 114.27(15) 6_565 .
O2 S1 C15 103.85(15) . .
O2 S1 C15 103.85(15) 6_565 .
O1 S1 C15 102.4(2) . .
F1 C15 F1 108.8(4) 6_565 .
F1 C15 F2 106.9(3) 6_565 .
F1 C15 F2 106.9(3) . .
F1 C15 S1 111.5(2) 6_565 .
F1 C15 S1 111.5(2) . .
F2 C15 S1 111.0(3) . .
O3 S2 O5 116.1(8) . .
O3 S2 O4 116.3(9) . .
O5 S2 O4 114.7(8) . .
O3 S2 C16 101.1(6) . .
O5 S2 C16 102.1(8) . .
O4 S2 C16 103.1(9) . .
F5 C16 F3 107.7(10) . .
F5 C16 F4 108.7(10) . .
F3 C16 F4 106.1(10) . .
F5 C16 S2 113.4(7) . .
F3 C16 S2 111.0(8) . .
F4 C16 S2 109.6(9) . .
O3' S2' O5' 115.4(10) . .
O3' S2' O4' 113.5(10) . .
O5' S2' O4' 113.3(9) . .
O3' S2' C16' 108.4(9) . .
O5' S2' C16' 101.7(11) . .
O4' S2' C16' 102.8(11) . .
F5' C16' F4' 109.5(11) . .
F5' C16' F3' 108.1(12) . .
F4' C16' F3' 108.4(12) . .
F5' C16' S2' 110.8(13) . .
F4' C16' S2' 109.9(13) . .
F3' C16' S2' 110.1(12) . .
N1 C17 C18 162.9(18) . .
N2 C19 C20 168.4(13) . .
H6A O6 H6B 98.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C8 2.155(4) .
Ru1 C6 2.182(2) .
Ru1 C6 2.182(2) 6
Ru1 C7 2.182(3) .
Ru1 C7 2.182(3) 6
Ru1 C3 2.202(2) .
Ru1 C3 2.202(2) 6
Ru1 C2 2.227(2) .
Ru1 C2 2.227(2) 6
Ru1 C1 2.438(2) .
Ru1 C1 2.438(2) 6
Ru1 Ru2 3.0674(4) .
Ru2 C11 2.155(4) .
Ru2 C9 2.181(2) .
Ru2 C9 2.181(2) 6
Ru2 C10 2.184(3) .
Ru2 C10 2.184(3) 6
Ru2 C5 2.197(3) 6
Ru2 C5 2.197(3) .
Ru2 C4 2.232(3) .
Ru2 C4 2.232(3) 6
Ru2 C1 2.450(2) 6
Ru2 C1 2.450(2) .
C1 C4 1.427(3) .
C1 C2 1.428(3) .
C1 C1 1.447(5) 6
C2 C3 1.405(4) .
C2 H2A 0.9400 .
C3 C3 1.402(5) 6
C3 H3A 0.9400 .
C4 C5 1.402(4) .
C4 H4A 0.9400 .
C5 C5 1.419(7) 6
C5 H5A 0.9400 .
C6 C7 1.425(3) .
C6 C6 1.443(5) 6
C6 C12 1.504(3) .
C7 C8 1.423(4) .
C7 H7A 0.9400 .
C8 C7 1.423(4) 6
C8 H8A 0.9400 .
C9 C10 1.415(4) .
C9 C9 1.449(4) 6
C9 C12 1.510(3) .
C10 C11 1.417(4) .
C10 H10A 0.9400 .
C11 C10 1.417(4) 6
C11 H11A 0.9400 .
C12 C13 1.525(4) .
C12 C14 1.538(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
S1 O2 1.415(3) .
S1 O2 1.415(3) 6_565
S1 O1 1.453(4) .
S1 C15 1.815(5) .
C15 F1 1.321(4) 6_565
C15 F1 1.321(4) .
C15 F2 1.333(5) .
S2 O3 1.410(7) .
S2 O5 1.423(8) .
S2 O4 1.434(8) .
S2 C16 1.797(7) .
C16 F5 1.301(8) .
C16 F3 1.311(8) .
C16 F4 1.321(8) .
S2' O3' 1.405(8) .
S2' O5' 1.429(8) .
S2' O4' 1.443(8) .
S2' C16' 1.797(9) .
C16' F5' 1.299(9) .
C16' F4' 1.313(9) .
C16' F3' 1.322(9) .
N1 C17 1.130(10) .
C17 C18 1.779(19) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
N2 C19 1.124(10) .
C19 C20 1.779(18) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
O6 H6A 0.8499 .
O6 H6B 0.8501 .
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
O6 H6A O1 0.85 2.07 2.895(5) 162.3 5_667
O6 H6B O5' 0.85 1.94 2.75(2) 157.7 .
O6 H6B O5' 0.85 1.94 2.75(2) 157.7 6_565
O6 H6B O5 0.85 2.08 2.906(16) 164.7 .
O6 H6B O5 0.85 2.08 2.906(16) 164.7 6_565
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_4
C8 Ru1 Ru2 C11 0.0 . .
C6 Ru1 Ru2 C11 -19.57(7) . .
C6 Ru1 Ru2 C11 19.57(7) 6 .
C7 Ru1 Ru2 C11 -36.02(10) . .
C7 Ru1 Ru2 C11 36.02(10) 6 .
C3 Ru1 Ru2 C11 -159.42(8) . .
C3 Ru1 Ru2 C11 159.42(8) 6 .
C2 Ru1 Ru2 C11 -140.44(6) . .
C2 Ru1 Ru2 C11 140.44(6) 6 .
C1 Ru1 Ru2 C11 -157.66(7) . .
C1 Ru1 Ru2 C11 157.66(7) 6 .
C8 Ru1 Ru2 C9 19.64(6) . .
C6 Ru1 Ru2 C9 0.07(9) . .
C6 Ru1 Ru2 C9 39.22(9) 6 .
C7 Ru1 Ru2 C9 -16.38(12) . .
C7 Ru1 Ru2 C9 55.66(12) 6 .
C3 Ru1 Ru2 C9 -139.78(10) . .
C3 Ru1 Ru2 C9 179.06(10) 6 .
C2 Ru1 Ru2 C9 -120.80(8) . .
C2 Ru1 Ru2 C9 160.08(9) 6 .
C1 Ru1 Ru2 C9 -138.02(9) . .
C1 Ru1 Ru2 C9 177.30(9) 6 .
C8 Ru1 Ru2 C9 -19.64(6) . 6
C6 Ru1 Ru2 C9 -39.21(9) . 6
C6 Ru1 Ru2 C9 -0.07(9) 6 6
C7 Ru1 Ru2 C9 -55.66(12) . 6
C7 Ru1 Ru2 C9 16.38(12) 6 6
C3 Ru1 Ru2 C9 -179.06(10) . 6
C3 Ru1 Ru2 C9 139.78(10) 6 6
C2 Ru1 Ru2 C9 -160.08(9) . 6
C2 Ru1 Ru2 C9 120.80(8) 6 6
C1 Ru1 Ru2 C9 -177.30(9) . 6
C1 Ru1 Ru2 C9 138.02(9) 6 6
C8 Ru1 Ru2 C10 35.75(9) . .
C6 Ru1 Ru2 C10 16.18(11) . .
C6 Ru1 Ru2 C10 55.33(11) 6 .
C7 Ru1 Ru2 C10 -0.27(14) . .
C7 Ru1 Ru2 C10 71.77(14) 6 .
C3 Ru1 Ru2 C10 -123.67(12) . .
C3 Ru1 Ru2 C10 -164.82(12) 6 .
C2 Ru1 Ru2 C10 -104.69(11) . .
C2 Ru1 Ru2 C10 176.19(11) 6 .
C1 Ru1 Ru2 C10 -121.91(11) . .
C1 Ru1 Ru2 C10 -166.59(11) 6 .
C8 Ru1 Ru2 C10 -35.75(9) . 6
C6 Ru1 Ru2 C10 -55.33(11) . 6
C6 Ru1 Ru2 C10 -16.18(11) 6 6
C7 Ru1 Ru2 C10 -71.77(14) . 6
C7 Ru1 Ru2 C10 0.27(14) 6 6
C3 Ru1 Ru2 C10 164.82(12) . 6
C3 Ru1 Ru2 C10 123.67(12) 6 6
C2 Ru1 Ru2 C10 -176.19(11) . 6
C2 Ru1 Ru2 C10 104.69(11) 6 6
C1 Ru1 Ru2 C10 166.59(11) . 6
C1 Ru1 Ru2 C10 121.91(11) 6 6
C8 Ru1 Ru2 C5 -159.23(10) . 6
C6 Ru1 Ru2 C5 -178.80(12) . 6
C6 Ru1 Ru2 C5 -139.65(13) 6 6
C7 Ru1 Ru2 C5 164.75(14) . 6
C7 Ru1 Ru2 C5 -123.21(15) 6 6
C3 Ru1 Ru2 C5 41.35(13) . 6
C3 Ru1 Ru2 C5 0.20(13) 6 6
C2 Ru1 Ru2 C5 60.33(12) . 6
C2 Ru1 Ru2 C5 -18.79(12) 6 6
C1 Ru1 Ru2 C5 43.11(13) . 6
C1 Ru1 Ru2 C5 -1.57(12) 6 6
C8 Ru1 Ru2 C5 159.23(10) . .
C6 Ru1 Ru2 C5 139.65(13) . .
C6 Ru1 Ru2 C5 178.80(12) 6 .
C7 Ru1 Ru2 C5 123.21(15) . .
C7 Ru1 Ru2 C5 -164.75(14) 6 .
C3 Ru1 Ru2 C5 -0.20(13) . .
C3 Ru1 Ru2 C5 -41.35(13) 6 .
C2 Ru1 Ru2 C5 18.79(12) . .
C2 Ru1 Ru2 C5 -60.33(12) 6 .
C1 Ru1 Ru2 C5 1.57(12) . .
C1 Ru1 Ru2 C5 -43.11(13) 6 .
C8 Ru1 Ru2 C4 140.39(8) . .
C6 Ru1 Ru2 C4 120.82(10) . .
C6 Ru1 Ru2 C4 159.97(10) 6 .
C7 Ru1 Ru2 C4 104.37(13) . .
C7 Ru1 Ru2 C4 176.41(13) 6 .
C3 Ru1 Ru2 C4 -19.03(11) . .
C3 Ru1 Ru2 C4 -60.19(11) 6 .
C2 Ru1 Ru2 C4 -0.05(10) . .
C2 Ru1 Ru2 C4 -79.17(10) 6 .
C1 Ru1 Ru2 C4 -17.27(10) . .
C1 Ru1 Ru2 C4 -61.95(10) 6 .
C8 Ru1 Ru2 C4 -140.39(8) . 6
C6 Ru1 Ru2 C4 -159.97(10) . 6
C6 Ru1 Ru2 C4 -120.82(10) 6 6
C7 Ru1 Ru2 C4 -176.41(13) . 6
C7 Ru1 Ru2 C4 -104.37(13) 6 6
C3 Ru1 Ru2 C4 60.19(11) . 6
C3 Ru1 Ru2 C4 19.03(11) 6 6
C2 Ru1 Ru2 C4 79.17(10) . 6
C2 Ru1 Ru2 C4 0.05(10) 6 6
C1 Ru1 Ru2 C4 61.95(10) . 6
C1 Ru1 Ru2 C4 17.27(10) 6 6
C8 Ru1 Ru2 C1 -157.66(7) . 6
C6 Ru1 Ru2 C1 -177.23(10) . 6
C6 Ru1 Ru2 C1 -138.09(10) 6 6
C7 Ru1 Ru2 C1 166.32(13) . 6
C7 Ru1 Ru2 C1 -121.64(12) 6 6
C3 Ru1 Ru2 C1 42.92(11) . 6
C3 Ru1 Ru2 C1 1.76(10) 6 6
C2 Ru1 Ru2 C1 61.90(9) . 6
C2 Ru1 Ru2 C1 -17.22(9) 6 6
C1 Ru1 Ru2 C1 44.68(14) . 6
C8 Ru1 Ru2 C1 157.66(7) . .
C6 Ru1 Ru2 C1 138.09(10) . .
C6 Ru1 Ru2 C1 177.24(10) 6 .
C7 Ru1 Ru2 C1 121.64(12) . .
C7 Ru1 Ru2 C1 -166.32(13) 6 .
C3 Ru1 Ru2 C1 -1.76(10) . .
C3 Ru1 Ru2 C1 -42.92(11) 6 .
C2 Ru1 Ru2 C1 17.22(9) . .
C2 Ru1 Ru2 C1 -61.90(9) 6 .
C1 Ru1 Ru2 C1 -44.68(14) 6 .
C8 Ru1 C1 C4 -101.0(4) . .
C6 Ru1 C1 C4 -10.5(3) . .
C6 Ru1 C1 C4 34.2(3) 6 .
C7 Ru1 C1 C4 -54.9(3) . .
C7 Ru1 C1 C4 82.7(4) 6 .
C3 Ru1 C1 C4 -143.9(3) . .
C3 Ru1 C1 C4 178.3(3) 6 .
C2 Ru1 C1 C4 -111.5(3) . .
C2 Ru1 C1 C4 140.6(3) 6 .
C1 Ru1 C1 C4 113.5(2) 6 .
Ru2 Ru1 C1 C4 37.9(2) . .
C8 Ru1 C1 C2 10.5(4) . .
C6 Ru1 C1 C2 101.00(15) . .
C6 Ru1 C1 C2 145.75(15) 6 .
C7 Ru1 C1 C2 56.65(17) . .
C7 Ru1 C1 C2 -165.8(3) 6 .
C3 Ru1 C1 C2 -32.36(14) . .
C3 Ru1 C1 C2 -70.21(15) 6 .
C2 Ru1 C1 C2 -107.90(19) 6 .
C1 Ru1 C1 C2 -134.99(13) 6 .
Ru2 Ru1 C1 C2 149.42(16) . .
C8 Ru1 C1 C1 145.5(3) . 6
C6 Ru1 C1 C1 -124.01(8) . 6
C6 Ru1 C1 C1 -79.27(10) 6 6
C7 Ru1 C1 C1 -168.37(11) . 6
C7 Ru1 C1 C1 -30.8(3) 6 6
C3 Ru1 C1 C1 102.63(8) . 6
C3 Ru1 C1 C1 64.77(8) 6 6
C2 Ru1 C1 C1 134.99(13) . 6
C2 Ru1 C1 C1 27.08(8) 6 6
Ru2 Ru1 C1 C1 -75.59(5) . 6
C8 Ru1 C1 Ru2 -138.9(3) . .
C6 Ru1 C1 Ru2 -48.42(10) . .
C6 Ru1 C1 Ru2 -3.67(13) 6 .
C7 Ru1 C1 Ru2 -92.77(11) . .
C7 Ru1 C1 Ru2 44.8(3) 6 .
C3 Ru1 C1 Ru2 178.22(10) . .
C3 Ru1 C1 Ru2 140.37(9) 6 .
C2 Ru1 C1 Ru2 -149.42(16) . .
C2 Ru1 C1 Ru2 102.68(9) 6 .
C1 Ru1 C1 Ru2 75.59(5) 6 .
C11 Ru2 C1 C4 -10.0(4) . .
C9 Ru2 C1 C4 -100.57(17) . .
C9 Ru2 C1 C4 -145.61(16) 6 .
C10 Ru2 C1 C4 -56.6(2) . .
C10 Ru2 C1 C4 166.8(3) 6 .
C5 Ru2 C1 C4 70.86(18) 6 .
C5 Ru2 C1 C4 32.39(18) . .
C4 Ru2 C1 C4 108.5(2) 6 .
C1 Ru2 C1 C4 135.30(15) 6 .
Ru1 Ru2 C1 C4 -149.20(18) . .
C11 Ru2 C1 C2 101.3(4) . .
C9 Ru2 C1 C2 10.8(3) . .
C9 Ru2 C1 C2 -34.3(3) 6 .
C10 Ru2 C1 C2 54.8(3) . .
C10 Ru2 C1 C2 -81.8(4) 6 .
C5 Ru2 C1 C2 -177.8(3) 6 .
C5 Ru2 C1 C2 143.7(3) . .
C4 Ru2 C1 C2 111.3(3) . .
C4 Ru2 C1 C2 -140.2(2) 6 .
C1 Ru2 C1 C2 -113.3(2) 6 .
Ru1 Ru2 C1 C2 -37.86(19) . .
C11 Ru2 C1 C1 -145.3(3) . 6
C9 Ru2 C1 C1 124.13(8) . 6
C9 Ru2 C1 C1 79.08(9) 6 6
C10 Ru2 C1 C1 168.13(12) . 6
C10 Ru2 C1 C1 31.5(3) 6 6
C5 Ru2 C1 C1 -64.44(10) 6 6
C5 Ru2 C1 C1 -102.91(11) . 6
C4 Ru2 C1 C1 -135.30(15) . 6
C4 Ru2 C1 C1 -26.83(10) 6 6
Ru1 Ru2 C1 C1 75.49(5) . 6
C11 Ru2 C1 Ru1 139.2(3) . .
C9 Ru2 C1 Ru1 48.64(9) . .
C9 Ru2 C1 Ru1 3.59(12) 6 .
C10 Ru2 C1 Ru1 92.64(12) . .
C10 Ru2 C1 Ru1 -44.0(3) 6 .
C5 Ru2 C1 Ru1 -139.94(11) 6 .
C5 Ru2 C1 Ru1 -178.41(12) . .
C4 Ru2 C1 Ru1 149.20(18) . .
C4 Ru2 C1 Ru1 -102.33(10) 6 .
C1 Ru2 C1 Ru1 -75.49(5) 6 .
C4 C1 C2 C3 -175.0(2) . .
C1 C1 C2 C3 10.4(3) 6 .
Ru1 C1 C2 C3 60.7(2) . .
Ru2 C1 C2 C3 102.4(3) . .
C4 C1 C2 Ru1 124.3(2) . .
C1 C1 C2 Ru1 -50.31(10) 6 .
Ru2 C1 C2 Ru1 41.74(19) . .
C8 Ru1 C2 C3 57.40(19) . .
C6 Ru1 C2 C3 134.01(15) . .
C6 Ru1 C2 C3 158.3(2) 6 .
C7 Ru1 C2 C3 94.96(17) . .
C7 Ru1 C2 C3 39.4(4) 6 .
C3 Ru1 C2 C3 -29.52(14) 6 .
C2 Ru1 C2 C3 -66.42(17) 6 .
C1 Ru1 C2 C3 -127.1(2) . .
C1 Ru1 C2 C3 -100.55(16) 6 .
Ru2 Ru1 C2 C3 -150.66(15) . .
C8 Ru1 C2 C1 -175.53(14) . .
C6 Ru1 C2 C1 -98.91(15) . .
C6 Ru1 C2 C1 -74.6(3) 6 .
C7 Ru1 C2 C1 -137.97(14) . .
C7 Ru1 C2 C1 166.5(3) 6 .
C3 Ru1 C2 C1 127.1(2) . .
C3 Ru1 C2 C1 97.56(16) 6 .
C2 Ru1 C2 C1 60.66(15) 6 .
C1 Ru1 C2 C1 26.53(11) 6 .
Ru2 Ru1 C2 C1 -23.59(12) . .
C1 C2 C3 C3 -10.5(3) . 6
Ru1 C2 C3 C3 55.25(10) . 6
C1 C2 C3 Ru1 -65.8(2) . .
C8 Ru1 C3 C3 93.58(5) . 6
C6 Ru1 C3 C3 155.77(15) . 6
C6 Ru1 C3 C3 84.6(3) 6 6
C7 Ru1 C3 C3 132.59(11) . 6
C7 Ru1 C3 C3 63.32(13) 6 6
C2 Ru1 C3 C3 -131.48(13) . 6
C2 Ru1 C3 C3 -29.40(9) 6 6
C1 Ru1 C3 C3 -100.55(7) . 6
C1 Ru1 C3 C3 -65.69(7) 6 6
Ru2 Ru1 C3 C3 -99.02(4) . 6
C8 Ru1 C3 C2 -134.95(14) . .
C6 Ru1 C3 C2 -72.8(2) . .
C6 Ru1 C3 C2 -143.9(3) 6 .
C7 Ru1 C3 C2 -95.93(18) . .
C7 Ru1 C3 C2 -165.21(17) 6 .
C3 Ru1 C3 C2 131.48(13) 6 .
C2 Ru1 C3 C2 102.1(2) 6 .
C1 Ru1 C3 C2 30.92(14) . .
C1 Ru1 C3 C2 65.79(15) 6 .
Ru2 Ru1 C3 C2 32.46(16) . .
C2 C1 C4 C5 174.9(2) . .
C1 C1 C4 C5 -10.5(3) 6 .
Ru1 C1 C4 C5 -102.4(3) . .
Ru2 C1 C4 C5 -60.5(2) . .
C2 C1 C4 Ru2 -124.6(2) . .
C1 C1 C4 Ru2 50.07(11) 6 .
Ru1 C1 C4 Ru2 -41.9(2) . .
C11 Ru2 C4 C5 -57.2(2) . .
C9 Ru2 C4 C5 -133.76(18) . .
C9 Ru2 C4 C5 -158.5(2) 6 .
C10 Ru2 C4 C5 -94.79(19) . .
C10 Ru2 C4 C5 -40.4(4) 6 .
C5 Ru2 C4 C5 30.03(19) 6 .
C4 Ru2 C4 C5 66.92(19) 6 .
C1 Ru2 C4 C5 100.74(19) 6 .
C1 Ru2 C4 C5 127.0(3) . .
Ru1 Ru2 C4 C5 150.69(18) . .
C11 Ru2 C4 C1 175.73(16) . .
C9 Ru2 C4 C1 99.20(16) . .
C9 Ru2 C4 C1 74.5(3) 6 .
C10 Ru2 C4 C1 138.18(16) . .
C10 Ru2 C4 C1 -167.4(3) 6 .
C5 Ru2 C4 C1 -97.01(18) 6 .
C5 Ru2 C4 C1 -127.0(3) . .
C4 Ru2 C4 C1 -60.12(18) 6 .
C1 Ru2 C4 C1 -26.30(12) 6 .
Ru1 Ru2 C4 C1 23.65(14) . .
C1 C4 C5 C5 10.6(3) . 6
Ru2 C4 C5 C5 -55.41(10) . 6
C1 C4 C5 Ru2 66.0(2) . .
C11 Ru2 C5 C4 135.18(16) . .
C9 Ru2 C5 C4 72.8(2) . .
C9 Ru2 C5 C4 143.6(3) 6 .
C10 Ru2 C5 C4 96.32(18) . .
C10 Ru2 C5 C4 164.98(16) 6 .
C5 Ru2 C5 C4 -131.12(16) 6 .
C4 Ru2 C5 C4 -101.7(2) 6 .
C1 Ru2 C5 C4 -65.51(17) 6 .
C1 Ru2 C5 C4 -30.85(15) . .
Ru1 Ru2 C5 C4 -32.21(19) . .
C11 Ru2 C5 C5 -93.70(5) . 6
C9 Ru2 C5 C5 -156.12(15) . 6
C9 Ru2 C5 C5 -85.2(4) 6 6
C10 Ru2 C5 C5 -132.56(10) . 6
C10 Ru2 C5 C5 -63.90(12) 6 6
C4 Ru2 C5 C5 131.12(16) . 6
C4 Ru2 C5 C5 29.44(9) 6 6
C1 Ru2 C5 C5 65.61(7) 6 6
C1 Ru2 C5 C5 100.27(8) . 6
Ru1 Ru2 C5 C5 98.92(5) . 6
C8 Ru1 C6 C7 37.65(18) . .
C6 Ru1 C6 C7 117.77(18) 6 .
C7 Ru1 C6 C7 80.4(3) 6 .
C3 Ru1 C6 C7 -37.9(3) . .
C3 Ru1 C6 C7 27.8(4) 6 .
C2 Ru1 C6 C7 -78.9(2) . .
C2 Ru1 C6 C7 153.1(2) 6 .
C1 Ru1 C6 C7 -119.23(19) . .
C1 Ru1 C6 C7 -158.41(18) 6 .
Ru2 Ru1 C6 C7 -155.50(19) . .
C8 Ru1 C6 C6 -80.12(6) . 6
C7 Ru1 C6 C6 -117.77(18) . 6
C7 Ru1 C6 C6 -37.34(11) 6 6
C3 Ru1 C6 C6 -155.65(15) . 6
C3 Ru1 C6 C6 -89.9(3) 6 6
C2 Ru1 C6 C6 163.35(10) . 6
C2 Ru1 C6 C6 35.3(2) 6 6
C1 Ru1 C6 C6 123.00(8) . 6
C1 Ru1 C6 C6 83.82(9) 6 6
Ru2 Ru1 C6 C6 86.72(3) . 6
C8 Ru1 C6 C12 161.1(2) . .
C6 Ru1 C6 C12 -118.80(18) 6 .
C7 Ru1 C6 C12 123.4(3) . .
C7 Ru1 C6 C12 -156.1(2) 6 .
C3 Ru1 C6 C12 85.6(2) . .
C3 Ru1 C6 C12 151.3(3) 6 .
C2 Ru1 C6 C12 44.5(2) . .
C2 Ru1 C6 C12 -83.5(3) 6 .
C1 Ru1 C6 C12 4.2(2) . .
C1 Ru1 C6 C12 -35.0(2) 6 .
Ru2 Ru1 C6 C12 -32.08(18) . .
C6 C6 C7 C8 0.8(3) 6 .
C12 C6 C7 C8 -178.3(3) . .
Ru1 C6 C7 C8 -60.6(2) . .
C6 C6 C7 Ru1 61.36(9) 6 .
C12 C6 C7 Ru1 -117.7(2) . .
C6 Ru1 C7 C8 117.7(3) . .
C6 Ru1 C7 C8 79.9(2) 6 .
C7 Ru1 C7 C8 37.36(19) 6 .
C3 Ru1 C7 C8 -87.2(2) . .
C3 Ru1 C7 C8 -53.1(2) 6 .
C2 Ru1 C7 C8 -125.65(19) . .
C2 Ru1 C7 C8 -24.3(4) 6 .
C1 Ru1 C7 C8 -155.78(18) . .
C1 Ru1 C7 C8 -177.9(3) 6 .
Ru2 Ru1 C7 C8 144.62(16) . .
C8 Ru1 C7 C6 -117.7(3) . .
C6 Ru1 C7 C6 -37.83(17) 6 .
C7 Ru1 C7 C6 -80.35(19) 6 .
C3 Ru1 C7 C6 155.14(17) . .
C3 Ru1 C7 C6 -170.79(15) 6 .
C2 Ru1 C7 C6 116.64(17) . .
C2 Ru1 C7 C6 -142.0(3) 6 .
C1 Ru1 C7 C6 86.51(19) . .
C1 Ru1 C7 C6 64.4(4) 6 .
Ru2 Ru1 C7 C6 26.9(2) . .
C6 C7 C8 C7 -1.3(4) . 6
Ru1 C7 C8 C7 -62.6(3) . 6
C6 C7 C8 Ru1 61.28(19) . .
C6 Ru1 C8 C7 -37.47(17) . .
C6 Ru1 C8 C7 -80.7(2) 6 .
C7 Ru1 C8 C7 -118.1(3) 6 .
C3 Ru1 C8 C7 102.03(19) . .
C3 Ru1 C8 C7 139.83(18) 6 .
C2 Ru1 C8 C7 71.0(2) . .
C2 Ru1 C8 C7 170.86(15) 6 .
C1 Ru1 C8 C7 63.7(4) . .
C1 Ru1 C8 C7 178.2(2) 6 .
Ru2 Ru1 C8 C7 -59.07(17) . .
C6 Ru1 C8 C7 80.7(2) . 6
C6 Ru1 C8 C7 37.47(17) 6 6
C7 Ru1 C8 C7 118.1(3) . 6
C3 Ru1 C8 C7 -139.83(18) . 6
C3 Ru1 C8 C7 -102.03(19) 6 6
C2 Ru1 C8 C7 -170.85(15) . 6
C2 Ru1 C8 C7 -71.0(2) 6 6
C1 Ru1 C8 C7 -178.2(2) . 6
C1 Ru1 C8 C7 -63.7(4) 6 6
Ru2 Ru1 C8 C7 59.07(17) . 6
C11 Ru2 C9 C10 -37.18(16) . .
C9 Ru2 C9 C10 -117.23(15) 6 .
C10 Ru2 C9 C10 -79.8(2) 6 .
C5 Ru2 C9 C10 -27.9(5) 6 .
C5 Ru2 C9 C10 38.8(2) . .
C4 Ru2 C9 C10 79.65(18) . .
C4 Ru2 C9 C10 -153.0(2) 6 .
C1 Ru2 C9 C10 158.74(16) 6 .
C1 Ru2 C9 C10 119.76(16) . .
Ru1 Ru2 C9 C10 155.91(16) . .
C11 Ru2 C9 C9 80.05(6) . 6
C10 Ru2 C9 C9 117.23(15) . 6
C10 Ru2 C9 C9 37.39(10) 6 6
C5 Ru2 C9 C9 89.3(4) 6 6
C5 Ru2 C9 C9 156.03(16) . 6
C4 Ru2 C9 C9 -163.13(10) . 6
C4 Ru2 C9 C9 -35.79(19) 6 6
C1 Ru2 C9 C9 -84.04(9) 6 6
C1 Ru2 C9 C9 -123.01(8) . 6
Ru1 Ru2 C9 C9 -86.86(2) . 6
C11 Ru2 C9 C12 -161.5(2) . .
C9 Ru2 C9 C12 118.41(17) 6 .
C10 Ru2 C9 C12 -124.4(3) . .
C10 Ru2 C9 C12 155.8(2) 6 .
C5 Ru2 C9 C12 -152.3(4) 6 .
C5 Ru2 C9 C12 -85.6(2) . .
C4 Ru2 C9 C12 -44.7(2) . .
C4 Ru2 C9 C12 82.6(3) 6 .
C1 Ru2 C9 C12 34.4(2) 6 .
C1 Ru2 C9 C12 -4.6(2) . .
Ru1 Ru2 C9 C12 31.55(17) . .
C9 C9 C10 C11 -1.4(3) 6 .
C12 C9 C10 C11 177.5(3) . .
Ru2 C9 C10 C11 60.2(2) . .
C9 C9 C10 Ru2 -61.59(7) 6 .
C12 C9 C10 Ru2 117.2(2) . .
C11 Ru2 C10 C9 118.5(3) . .
C9 Ru2 C10 C9 38.34(14) 6 .
C10 Ru2 C10 C9 80.72(16) 6 .
C5 Ru2 C10 C9 170.80(16) 6 .
C5 Ru2 C10 C9 -154.40(16) . .
C4 Ru2 C10 C9 -115.92(16) . .
C4 Ru2 C10 C9 141.2(3) 6 .
C1 Ru2 C10 C9 -63.3(4) 6 .
C1 Ru2 C10 C9 -85.91(17) . .
Ru1 Ru2 C10 C9 -26.56(17) . .
C9 Ru2 C10 C11 -118.5(3) . .
C9 Ru2 C10 C11 -80.2(2) 6 .
C10 Ru2 C10 C11 -37.8(2) 6 .
C5 Ru2 C10 C11 52.3(2) 6 .
C5 Ru2 C10 C11 87.1(2) . .
C4 Ru2 C10 C11 125.6(2) . .
C4 Ru2 C10 C11 22.7(4) 6 .
C1 Ru2 C10 C11 178.2(3) 6 .
C1 Ru2 C10 C11 155.58(19) . .
Ru1 Ru2 C10 C11 -145.07(18) . .
C9 C10 C11 C10 2.2(4) . 6
Ru2 C10 C11 C10 63.2(3) . 6
C9 C10 C11 Ru2 -60.96(19) . .
C9 Ru2 C11 C10 36.90(18) . .
C9 Ru2 C11 C10 80.3(2) 6 .
C10 Ru2 C11 C10 117.2(4) 6 .
C5 Ru2 C11 C10 -140.6(2) 6 .
C5 Ru2 C11 C10 -102.2(2) . .
C4 Ru2 C11 C10 -71.3(3) . .
C4 Ru2 C11 C10 -171.49(17) 6 .
C1 Ru2 C11 C10 -178.5(2) 6 .
C1 Ru2 C11 C10 -64.3(5) . .
Ru1 Ru2 C11 C10 58.61(18) . .
C9 Ru2 C11 C10 -80.3(2) . 6
C9 Ru2 C11 C10 -36.90(18) 6 6
C10 Ru2 C11 C10 -117.2(4) . 6
C5 Ru2 C11 C10 102.2(2) 6 6
C5 Ru2 C11 C10 140.6(2) . 6
C4 Ru2 C11 C10 171.49(17) . 6
C4 Ru2 C11 C10 71.3(3) 6 6
C1 Ru2 C11 C10 64.3(5) 6 6
C1 Ru2 C11 C10 178.5(2) . 6
Ru1 Ru2 C11 C10 -58.61(18) . 6
C7 C6 C12 C9 149.2(2) . .
C6 C6 C12 C9 -29.7(2) 6 .
Ru1 C6 C12 C9 58.4(2) . .
C7 C6 C12 C13 28.5(4) . .
C6 C6 C12 C13 -150.47(17) 6 .
Ru1 C6 C12 C13 -62.4(3) . .
C7 C6 C12 C14 -92.3(3) . .
C6 C6 C12 C14 88.7(2) 6 .
Ru1 C6 C12 C14 176.82(17) . .
C10 C9 C12 C6 -149.1(2) . .
C9 C9 C12 C6 29.6(2) 6 .
Ru2 C9 C12 C6 -57.8(2) . .
C10 C9 C12 C13 -28.4(3) . .
C9 C9 C12 C13 150.26(15) 6 .
Ru2 C9 C12 C13 62.8(2) . .
C10 C9 C12 C14 91.8(3) . .
C9 C9 C12 C14 -89.5(2) 6 .
Ru2 C9 C12 C14 -176.97(18) . .
O2 S1 C15 F1 179.9(3) . 6_565
O2 S1 C15 F1 58.3(4) 6_565 6_565
O1 S1 C15 F1 -60.9(3) . 6_565
O2 S1 C15 F1 -58.3(4) . .
O2 S1 C15 F1 -179.9(3) 6_565 .
O1 S1 C15 F1 60.9(3) . .
O2 S1 C15 F2 60.80(15) . .
O2 S1 C15 F2 -60.80(15) 6_565 .
O1 S1 C15 F2 180.000(1) . .
O3 S2 C16 F5 -67.0(13) . .
O5 S2 C16 F5 172.9(13) . .
O4 S2 C16 F5 53.6(14) . .
O3 S2 C16 F3 171.6(12) . .
O5 S2 C16 F3 51.5(13) . .
O4 S2 C16 F3 -67.8(13) . .
O3 S2 C16 F4 54.8(12) . .
O5 S2 C16 F4 -65.4(12) . .
O4 S2 C16 F4 175.3(12) . .
O3' S2' C16' F5' 69.9(15) . .
O5' S2' C16' F5' -168.0(16) . .
O4' S2' C16' F5' -50.5(17) . .
O3' S2' C16' F4' -51.2(17) . .
O5' S2' C16' F4' 70.8(18) . .
O4' S2' C16' F4' -171.7(18) . .
O3' S2' C16' F3' -170.5(16) . .
O5' S2' C16' F3' -48.4(17) . .
O4' S2' C16' F3' 69.1(17) . .
