#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:10:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180028 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/22/7032279.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_7032279
loop_
_publ_author_name
'Bagh, Bidraha'
'Stephan, Douglas W.'
_publ_section_title
;
 Half sandwich ruthenium(ii) hydrides: hydrogenation of terminal,
 internal, cyclic and functionalized olefins.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15638
_journal_page_last               15645
_journal_paper_doi               10.1039/c4dt02407a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C54 H56 Cl2 F6 N6 Ru2, 2(C F3 O3 S)'
_chemical_formula_sum            'C56 H56 Cl2 F12 N6 O6 Ru2 S2'
_chemical_formula_weight         1474.22
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                111.731(6)
_cell_angle_beta                 102.508(6)
_cell_angle_gamma                90.475(6)
_cell_formula_units_Z            1
_cell_length_a                   10.9128(13)
_cell_length_b                   11.3143(14)
_cell_length_c                   12.9693(17)
_cell_measurement_reflns_used    8468
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.97
_cell_measurement_theta_min      5.64
_cell_volume                     1445.3(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13947
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.967
_diffrn_reflns_theta_min         5.644
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    6.596
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.528
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²+1.6885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4538
_reflns_number_total             4855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02407a1.cif
_cod_data_source_block           d1458a
_cod_depositor_comments
'Adding full bibliography for 7032279--7032280.cif.'
_cod_database_code               7032279
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ru1 Ru 0.33003(2) 0.44404(2) 0.42874(2) 0.02449(9) Uani 1 1 d . .
Cl1 Cl 0.51951(6) 0.52312(7) 0.39249(6) 0.02869(16) Uani 1 1 d . .
F1 F 0.1997(2) 0.2697(2) -0.22472(18) 0.0582(6) Uani 1 1 d . .
F2 F 0.2814(3) 0.4575(2) -0.1176(2) 0.0686(7) Uani 1 1 d . .
F3 F 0.3954(2) 0.3180(3) -0.2009(2) 0.0743(8) Uani 1 1 d . .
N1 N 0.4086(2) 0.1700(2) 0.4009(2) 0.0299(5) Uani 1 1 d . .
N2 N 0.4439(2) 0.0633(2) 0.3330(2) 0.0325(6) Uani 1 1 d . .
N3 N 0.4421(2) 0.0836(2) 0.2389(2) 0.0317(6) Uani 1 1 d . .
C1 C 0.3848(3) 0.2614(3) 0.3548(3) 0.0284(6) Uani 1 1 d . .
C2 C 0.3816(3) 0.1644(3) 0.5053(3) 0.0356(7) Uani 1 1 d . .
H2A H 0.3620 0.2479 0.5521 0.043 Uiso 1 1 calc R U
H2B H 0.4561 0.1431 0.5487 0.043 Uiso 1 1 calc R U
C3 C 0.2720(3) 0.0660(3) 0.4785(3) 0.0327(7) Uani 1 1 d . .
C4 C 0.2635(3) 0.0134(3) 0.5579(3) 0.0392(8) Uani 1 1 d . .
H4A H 0.3249 0.0385 0.6261 0.047 Uiso 1 1 calc R U
C5 C 0.1641(4) -0.0765(3) 0.5368(4) 0.0477(9) Uani 1 1 d . .
H5A H 0.1585 -0.1107 0.5910 0.057 Uiso 1 1 calc R U
C6 C 0.0743(4) -0.1146(3) 0.4357(4) 0.0501(9) Uani 1 1 d . .
H6A H 0.0085 -0.1759 0.4206 0.060 Uiso 1 1 calc R U
C7 C 0.0814(3) -0.0622(3) 0.3564(3) 0.0458(9) Uani 1 1 d . .
H7A H 0.0196 -0.0872 0.2886 0.055 Uiso 1 1 calc R U
C8 C 0.1801(3) 0.0274(3) 0.3776(3) 0.0375(7) Uani 1 1 d . .
H8A H 0.1846 0.0620 0.3235 0.045 Uiso 1 1 calc R U
C9 C 0.4765(3) -0.0170(3) 0.1435(3) 0.0391(7) Uani 1 1 d . .
H9A H 0.4710 -0.0969 0.1531 0.059 Uiso 1 1 calc R U
H9B H 0.5613 0.0036 0.1416 0.059 Uiso 1 1 calc R U
H9C H 0.4200 -0.0239 0.0732 0.059 Uiso 1 1 calc R U
C10 C 0.4067(3) 0.2012(3) 0.2473(3) 0.0287(6) Uani 1 1 d . .
C11 C 0.3839(3) 0.2366(3) 0.1461(3) 0.0309(7) Uani 1 1 d . .
C12 C 0.4769(3) 0.3003(3) 0.1222(3) 0.0334(7) Uani 1 1 d . .
H12A H 0.5571 0.3227 0.1708 0.040 Uiso 1 1 calc R U
C13 C 0.4498(3) 0.3304(3) 0.0259(3) 0.0354(7) Uani 1 1 d . .
H13A H 0.5118 0.3732 0.0099 0.043 Uiso 1 1 calc R U
C14 C 0.3310(3) 0.2969(3) -0.0465(3) 0.0325(7) Uani 1 1 d . .
C15 C 0.2394(3) 0.2316(3) -0.0243(3) 0.0371(7) Uani 1 1 d . .
H15A H 0.1599 0.2081 -0.0739 0.044 Uiso 1 1 calc R U
C16 C 0.2653(3) 0.2010(3) 0.0715(3) 0.0351(7) Uani 1 1 d . .
H16A H 0.2034 0.1565 0.0861 0.042 Uiso 1 1 calc R U
C17 C 0.3023(3) 0.3347(3) -0.1471(3) 0.0407(8) Uani 1 1 d . .
C18 C 0.1686(3) 0.4622(3) 0.5088(3) 0.0335(7) Uani 1 1 d . .
C19 C 0.2156(3) 0.5882(3) 0.5254(3) 0.0325(7) Uani 1 1 d . .
H19A H 0.2558 0.6472 0.6031 0.039 Uiso 1 1 calc R U
C20 C 0.2327(3) 0.6183(3) 0.4337(3) 0.0326(7) Uani 1 1 d . .
H20A H 0.2838 0.6976 0.4500 0.039 Uiso 1 1 calc R U
C21 C 0.2023(3) 0.5249(3) 0.3202(3) 0.0325(7) Uani 1 1 d . .
C22 C 0.1512(3) 0.4026(3) 0.3036(3) 0.0353(7) Uani 1 1 d . .
H22A H 0.1435 0.3333 0.2290 0.042 Uiso 1 1 calc R U
C23 C 0.1344(3) 0.3707(3) 0.3964(3) 0.0355(7) Uani 1 1 d . .
H23A H 0.1147 0.2810 0.3837 0.043 Uiso 1 1 calc R U
C24 C 0.1582(3) 0.4287(4) 0.6081(3) 0.0424(8) Uani 1 1 d . .
H24A H 0.0815 0.4560 0.6303 0.064 Uiso 1 1 calc R U
H24B H 0.2289 0.4707 0.6710 0.064 Uiso 1 1 calc R U
H24C H 0.1575 0.3378 0.5867 0.064 Uiso 1 1 calc R U
C25 C 0.2157(4) 0.5545(4) 0.2179(3) 0.0438(8) Uani 1 1 d . .
H25A H 0.2453 0.4802 0.1647 0.053 Uiso 1 1 calc R U
C26 C 0.3054(4) 0.6713(4) 0.2454(4) 0.0526(10) Uani 1 1 d . .
H26A H 0.3864 0.6629 0.2879 0.079 Uiso 1 1 calc R U
H26B H 0.2725 0.7466 0.2901 0.079 Uiso 1 1 calc R U
H26C H 0.3142 0.6780 0.1757 0.079 Uiso 1 1 calc R U
C27 C 0.0834(4) 0.5727(4) 0.1589(4) 0.0590(11) Uani 1 1 d . .
H27A H 0.0266 0.4992 0.1421 0.089 Uiso 1 1 calc R U
H27B H 0.0865 0.5828 0.0892 0.089 Uiso 1 1 calc R U
H27C H 0.0542 0.6475 0.2085 0.089 Uiso 1 1 calc R U
S1 S -0.14268(8) 0.15684(8) 0.15543(7) 0.0403(2) Uani 1 1 d . .
O1 O -0.0289(3) 0.0985(4) 0.1665(3) 0.0807(11) Uani 1 1 d . .
O2 O -0.2580(3) 0.0801(3) 0.1268(3) 0.0729(9) Uani 1 1 d . .
O3 O -0.1371(3) 0.2805(3) 0.2415(2) 0.0675(8) Uani 1 1 d . .
F4 F -0.2432(2) 0.2623(3) 0.0127(2) 0.0696(7) Uani 1 1 d . .
F5 F -0.0428(2) 0.2542(3) 0.0333(2) 0.0656(7) Uani 1 1 d . .
F6 F -0.1688(2) 0.0872(2) -0.06583(19) 0.0602(6) Uani 1 1 d . .
C28 C -0.1489(3) 0.1916(3) 0.0283(3) 0.0422(8) 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C1 Ru1 C22 93.48(12) . .
C1 Ru1 C23 92.48(12) . .
C22 Ru1 C23 38.24(13) . .
C1 Ru1 C18 117.70(12) . .
C22 Ru1 C18 68.21(12) . .
C23 Ru1 C18 37.38(13) . .
C1 Ru1 C21 119.37(12) . .
C22 Ru1 C21 37.52(12) . .
C23 Ru1 C21 68.76(12) . .
C18 Ru1 C21 81.38(11) . .
C1 Ru1 C19 155.31(12) . .
C22 Ru1 C19 78.73(12) . .
C23 Ru1 C19 66.86(12) . .
C18 Ru1 C19 37.67(12) . .
C21 Ru1 C19 67.12(11) . .
C1 Ru1 C20 156.70(12) . .
C22 Ru1 C20 66.66(12) . .
C23 Ru1 C20 79.44(12) . .
C18 Ru1 C20 67.62(12) . .
C21 Ru1 C20 37.35(12) . .
C19 Ru1 C20 36.51(12) . .
C1 Ru1 Cl1 90.43(8) . 2_666
C22 Ru1 Cl1 159.57(9) . 2_666
C23 Ru1 Cl1 121.60(9) . 2_666
C18 Ru1 Cl1 92.26(9) . 2_666
C21 Ru1 Cl1 149.09(9) . 2_666
C19 Ru1 Cl1 89.45(8) . 2_666
C20 Ru1 Cl1 112.47(9) . 2_666
C1 Ru1 Cl1 86.44(8) . .
C22 Ru1 Cl1 120.33(9) . .
C23 Ru1 Cl1 158.50(9) . .
C18 Ru1 Cl1 154.86(9) . .
C21 Ru1 Cl1 93.10(9) . .
C19 Ru1 Cl1 117.79(9) . .
C20 Ru1 Cl1 93.19(9) . .
Cl1 Ru1 Cl1 79.90(3) 2_666 .
Ru1 Cl1 Ru1 100.10(3) 2_666 .
N2 N1 C1 114.6(3) . .
N2 N1 C2 114.9(2) . .
C1 N1 C2 129.7(3) . .
N3 N2 N1 103.8(2) . .
N2 N3 C10 112.0(3) . .
N2 N3 C9 118.6(3) . .
C10 N3 C9 129.3(3) . .
N1 C1 C10 102.1(3) . .
N1 C1 Ru1 128.7(2) . .
C10 C1 Ru1 129.1(2) . .
N1 C2 C3 111.8(3) . .
N1 C2 H2A 109.3 . .
C3 C2 H2A 109.3 . .
N1 C2 H2B 109.3 . .
C3 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
C8 C3 C4 118.9(3) . .
C8 C3 C2 122.2(3) . .
C4 C3 C2 118.9(3) . .
C3 C4 C5 120.7(3) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C6 C5 C4 119.6(3) . .
C6 C5 H5A 120.2 . .
C4 C5 H5A 120.2 . .
C5 C6 C7 120.1(3) . .
C5 C6 H6A 119.9 . .
C7 C6 H6A 119.9 . .
C6 C7 C8 120.2(4) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C3 C8 C7 120.4(3) . .
C3 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 C1 107.4(3) . .
N3 C10 C11 120.3(3) . .
C1 C10 C11 131.8(3) . .
C16 C11 C12 119.6(3) . .
C16 C11 C10 117.8(3) . .
C12 C11 C10 122.6(3) . .
C13 C12 C11 119.8(3) . .
C13 C12 H12A 120.1 . .
C11 C12 H12A 120.1 . .
C14 C13 C12 120.1(3) . .
C14 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
C15 C14 C13 120.2(3) . .
C15 C14 C17 120.5(3) . .
C13 C14 C17 119.2(3) . .
C14 C15 C16 120.2(3) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C15 C16 C11 120.0(3) . .
C15 C16 H16A 120.0 . .
C11 C16 H16A 120.0 . .
F1 C17 F3 106.5(3) . .
F1 C17 F2 105.6(3) . .
F3 C17 F2 106.6(3) . .
F1 C17 C14 112.9(3) . .
F3 C17 C14 112.8(3) . .
F2 C17 C14 111.9(3) . .
C23 C18 C19 117.9(3) . .
C23 C18 C24 121.1(3) . .
C19 C18 C24 121.0(3) . .
C23 C18 Ru1 70.29(18) . .
C19 C18 Ru1 72.22(17) . .
C24 C18 Ru1 127.7(2) . .
C20 C19 C18 121.4(3) . .
C20 C19 Ru1 71.77(17) . .
C18 C19 Ru1 70.12(17) . .
C20 C19 H19A 118.4 . .
C18 C19 H19A 118.4 . .
Ru1 C19 H19A 118.4 . .
C19 C20 C21 121.0(3) . .
C19 C20 Ru1 71.72(17) . .
C21 C20 Ru1 70.41(16) . .
C19 C20 H20A 118.8 . .
C21 C20 H20A 118.8 . .
Ru1 C20 H20A 118.8 . .
C22 C21 C20 117.4(3) . .
C22 C21 C25 119.7(3) . .
C20 C21 C25 122.7(3) . .
C22 C21 Ru1 69.73(17) . .
C20 C21 Ru1 72.24(16) . .
C25 C21 Ru1 131.9(2) . .
C21 C22 C23 121.9(3) . .
C21 C22 Ru1 72.75(17) . .
C23 C22 Ru1 71.19(17) . .
C21 C22 H22A 118.4 . .
C23 C22 H22A 118.4 . .
Ru1 C22 H22A 118.4 . .
C18 C23 C22 120.3(3) . .
C18 C23 Ru1 72.33(18) . .
C22 C23 Ru1 70.56(17) . .
C18 C23 H23A 119.3 . .
C22 C23 H23A 119.3 . .
Ru1 C23 H23A 119.3 . .
C18 C24 H24A 109.5 . .
C18 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C18 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C21 115.2(3) . .
C26 C25 C27 109.6(3) . .
C21 C25 C27 107.0(3) . .
C26 C25 H25A 108.3 . .
C21 C25 H25A 108.3 . .
C27 C25 H25A 108.3 . .
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 . .
O1 S1 O2 118.1(2) . .
O1 S1 O3 113.6(2) . .
O2 S1 O3 114.3(2) . .
O1 S1 C28 102.63(18) . .
O2 S1 C28 102.76(17) . .
O3 S1 C28 102.61(18) . .
F6 C28 F5 106.4(3) . .
F6 C28 F4 106.2(3) . .
F5 C28 F4 107.7(3) . .
F6 C28 S1 112.7(2) . .
F5 C28 S1 112.5(2) . .
F4 C28 S1 111.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 2.085(3) .
Ru1 C22 2.171(3) .
Ru1 C23 2.179(3) .
Ru1 C18 2.205(3) .
Ru1 C21 2.210(3) .
Ru1 C19 2.233(3) .
Ru1 C20 2.234(3) .
Ru1 Cl1 2.4315(7) 2_666
Ru1 Cl1 2.4493(8) .
Cl1 Ru1 2.4316(7) 2_666
F1 C17 1.326(4) .
F2 C17 1.334(4) .
F3 C17 1.329(4) .
N1 N2 1.323(4) .
N1 C1 1.375(4) .
N1 C2 1.468(4) .
N2 N3 1.319(4) .
N3 C10 1.361(4) .
N3 C9 1.461(4) .
C1 C10 1.382(5) .
C2 C3 1.518(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.382(5) .
C3 C4 1.385(5) .
C4 C5 1.391(5) .
C4 H4A 0.9300 .
C5 C6 1.373(6) .
C5 H5A 0.9300 .
C6 C7 1.378(6) .
C6 H6A 0.9300 .
C7 C8 1.383(5) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.482(4) .
C11 C16 1.391(4) .
C11 C12 1.391(5) .
C12 C13 1.386(5) .
C12 H12A 0.9300 .
C13 C14 1.381(5) .
C13 H13A 0.9300 .
C14 C15 1.377(5) .
C14 C17 1.491(5) .
C15 C16 1.383(5) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C18 C23 1.405(5) .
C18 C19 1.433(5) .
C18 C24 1.497(5) .
C19 C20 1.399(5) .
C19 H19A 0.9800 .
C20 C21 1.423(5) .
C20 H20A 0.9800 .
C21 C22 1.409(5) .
C21 C25 1.519(5) .
C22 C23 1.425(5) .
C22 H22A 0.9800 .
C23 H23A 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.520(6) .
C25 C27 1.534(5) .
C25 H25A 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
S1 O1 1.416(3) .
S1 O2 1.420(3) .
S1 O3 1.421(3) .
S1 C28 1.819(4) .
F4 C28 1.335(4) .
F5 C28 1.329(4) .
F6 C28 1.321(4) .
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
C1 N1 N2 N3 -0.7(3)
C2 N1 N2 N3 170.0(2)
N1 N2 N3 C10 0.2(3)
N1 N2 N3 C9 -179.9(3)
N2 N1 C1 C10 1.0(3)
C2 N1 C1 C10 -168.1(3)
N2 N1 C1 Ru1 -179.0(2)
C2 N1 C1 Ru1 12.0(4)
N2 N1 C2 C3 -62.7(3)
C1 N1 C2 C3 106.3(3)
N1 C2 C3 C8 -24.5(4)
N1 C2 C3 C4 155.7(3)
C8 C3 C4 C5 -0.1(5)
C2 C3 C4 C5 179.7(3)
C3 C4 C5 C6 0.7(5)
C4 C5 C6 C7 -1.2(5)
C5 C6 C7 C8 1.1(5)
C4 C3 C8 C7 0.0(5)
C2 C3 C8 C7 -179.8(3)
C6 C7 C8 C3 -0.4(5)
N2 N3 C10 C1 0.4(3)
C9 N3 C10 C1 -179.5(3)
N2 N3 C10 C11 -172.6(3)
C9 N3 C10 C11 7.5(5)
N1 C1 C10 N3 -0.7(3)
Ru1 C1 C10 N3 179.2(2)
N1 C1 C10 C11 171.1(3)
Ru1 C1 C10 C11 -9.0(5)
N3 C10 C11 C16 84.8(4)
C1 C10 C11 C16 -86.3(4)
N3 C10 C11 C12 -93.5(4)
C1 C10 C11 C12 95.5(4)
C16 C11 C12 C13 1.5(5)
C10 C11 C12 C13 179.7(3)
C11 C12 C13 C14 -0.2(5)
C12 C13 C14 C15 -1.1(5)
C12 C13 C14 C17 177.6(3)
C13 C14 C15 C16 1.0(5)
C17 C14 C15 C16 -177.6(3)
C14 C15 C16 C11 0.3(5)
C12 C11 C16 C15 -1.6(5)
C10 C11 C16 C15 -179.9(3)
C15 C14 C17 F1 -18.2(5)
C13 C14 C17 F1 163.2(3)
C15 C14 C17 F3 -139.0(3)
C13 C14 C17 F3 42.4(4)
C15 C14 C17 F2 100.8(4)
C13 C14 C17 F2 -77.8(4)
C23 C18 C19 C20 -2.9(4)
C24 C18 C19 C20 176.2(3)
Ru1 C18 C19 C20 52.4(3)
C23 C18 C19 Ru1 -55.2(2)
C24 C18 C19 Ru1 123.8(3)
C18 C19 C20 C21 0.8(4)
Ru1 C19 C20 C21 52.4(3)
C18 C19 C20 Ru1 -51.6(3)
C19 C20 C21 C22 1.8(4)
Ru1 C20 C21 C22 54.8(2)
C19 C20 C21 C25 178.1(3)
Ru1 C20 C21 C25 -128.9(3)
C19 C20 C21 Ru1 -53.0(3)
C20 C21 C22 C23 -2.3(4)
C25 C21 C22 C23 -178.7(3)
Ru1 C21 C22 C23 53.7(3)
C20 C21 C22 Ru1 -56.1(2)
C25 C21 C22 Ru1 127.5(3)
C19 C18 C23 C22 2.4(4)
C24 C18 C23 C22 -176.7(3)
Ru1 C18 C23 C22 -53.8(3)
C19 C18 C23 Ru1 56.2(2)
C24 C18 C23 Ru1 -122.9(3)
C21 C22 C23 C18 0.2(4)
Ru1 C22 C23 C18 54.7(3)
C21 C22 C23 Ru1 -54.4(3)
C22 C21 C25 C26 -162.4(3)
C20 C21 C25 C26 21.4(4)
Ru1 C21 C25 C26 -73.7(4)
C22 C21 C25 C27 75.5(4)
C20 C21 C25 C27 -100.7(4)
Ru1 C21 C25 C27 164.2(3)
O1 S1 C28 F6 69.0(3)
O2 S1 C28 F6 -54.0(3)
O3 S1 C28 F6 -172.9(3)
O1 S1 C28 F5 -51.3(3)
O2 S1 C28 F5 -174.4(3)
O3 S1 C28 F5 66.8(3)
O1 S1 C28 F4 -172.1(3)
O2 S1 C28 F4 64.9(3)
O3 S1 C28 F4 -54.0(3)
