#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:26:23 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706269.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_7706269
loop_
_publ_author_name
'Harringer, Sophia'
'Wernitznig, Debora'
'Gajic, Natalie'
'Diridl, Andreas'
'Wenisch, Dominik'
'Hejl, Michaela'
'Jakupec, Michael A.'
'Theiner, Sarah'
'Koellensperger, Gunda'
'Kandioller, Wolfgang'
'Keppler, Bernhard K.'
_publ_section_title
;
 Introducing N-, P-, and S-donor leaving groups: an
 investigation of the chemical and biological properties of ruthenium,
 rhodium and iridium thiopyridone piano stool complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15693
_journal_page_last               15711
_journal_paper_doi               10.1039/d0dt03165h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C29 H38 N4 O P Ru S, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C31 H42 Cl4 F6 N4 O P2 Ru S'
_chemical_formula_weight         940.58
_chemical_name_systematic
;
[(1,3,5-Triaza-7-phosphaadamantane-\kP)(1-benzyl-2-methyl-3-oxo-\kO-pyridine-
4(1H)-thionato-\kS)(η6-p-cymene)ruthenium(II)] hexafluorophosphate 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                65.2024(11)
_cell_angle_beta                 70.4638(11)
_cell_angle_gamma                77.0040(11)
_cell_formula_units_Z            2
_cell_length_a                   12.3099(3)
_cell_length_b                   12.4123(4)
_cell_length_c                   14.4636(4)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.037
_cell_measurement_theta_min      2.403
_cell_volume                     1881.42(9)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'Sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.5221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0881 before and 0.0487 after correction. 
The Ratio of minimum to maximum transmission is 0.9254. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0338P)²+3.7448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6381
_reflns_number_total             6887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03165h2.cif
_cod_data_source_block           soha105a_p-1
_cod_database_code               7706269
_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.
;
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.876
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.85670(2) 0.34987(2) 0.50304(2) 0.01261(7) Uani 1 1 d . . . . .
S1 S 0.71469(5) 0.51606(5) 0.49245(5) 0.01648(13) Uani 1 1 d . . . . .
P1 P 0.70344(5) 0.23932(5) 0.57112(5) 0.01358(13) Uani 1 1 d . . . . .
O1 O 0.83127(14) 0.34600(15) 0.65464(13) 0.0155(3) Uani 1 1 d . . . . .
N1 N 0.66721(17) 0.51522(19) 0.81475(17) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.51835(18) 0.1426(2) 0.73760(17) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.62827(19) 0.01998(19) 0.63224(18) 0.0205(5) Uani 1 1 d . . . . .
N4 N 0.50036(18) 0.19790(19) 0.55774(17) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.7438(2) 0.4300(2) 0.7839(2) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.7564(2) 0.4271(2) 0.68502(19) 0.0140(5) Uani 1 1 d . . . . .
C3 C 0.6910(2) 0.5147(2) 0.6180(2) 0.0156(5) Uani 1 1 d . . . . .
C4 C 0.6128(2) 0.5983(2) 0.6546(2) 0.0192(5) Uani 1 1 d . . . . .
H4 H 0.567002 0.656480 0.611400 0.023 Uiso 1 1 calc R . . . .
C5 C 0.6021(2) 0.5966(2) 0.7519(2) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.548091 0.653320 0.776258 0.024 Uiso 1 1 calc R . . . .
C6 C 0.9325(2) 0.4138(2) 0.3313(2) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.9288(2) 0.2892(2) 0.3712(2) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.891022 0.256581 0.342682 0.025 Uiso 1 1 calc R . . . .
C8 C 0.9807(2) 0.2119(2) 0.4532(2) 0.0204(5) Uani 1 1 d . . . . .
H8 H 0.978936 0.128137 0.477626 0.024 Uiso 1 1 calc R . . . .
C9 C 1.0350(2) 0.2576(2) 0.4991(2) 0.0191(5) Uani 1 1 d . . . . .
C11 C 0.9977(2) 0.4586(2) 0.3710(2) 0.0192(5) Uani 1 1 d . . . . .
H11 H 1.007419 0.541301 0.341268 0.023 Uiso 1 1 calc R . . . .
C12 C 0.8753(3) 0.4966(3) 0.2465(2) 0.0327(7) Uani 1 1 d . . . . .
H12A H 0.815711 0.456894 0.245360 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.933398 0.518354 0.177701 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.839476 0.568802 0.261163 0.049 Uiso 1 1 calc GR . . . .
C13 C 1.0839(2) 0.1821(3) 0.5924(2) 0.0278(6) Uani 1 1 d . . . . .
H13 H 1.075175 0.233007 0.633176 0.033 Uiso 1 1 calc R . . . .
C14 C 1.2146(2) 0.1522(3) 0.5497(3) 0.0326(7) Uani 1 1 d . . . . .
H14A H 1.227133 0.112612 0.500379 0.049 Uiso 1 1 calc GR . . . .
H14B H 1.246962 0.098951 0.608784 0.049 Uiso 1 1 calc GR . . . .
H14C H 1.252954 0.225829 0.512881 0.049 Uiso 1 1 calc GR . . . .
C15 C 1.0216(3) 0.0733(3) 0.6676(3) 0.0427(8) Uani 1 1 d . . . . .
H15A H 0.938684 0.097289 0.690393 0.064 Uiso 1 1 calc GR . . . .
H15B H 1.052471 0.033798 0.729431 0.064 Uiso 1 1 calc GR . . . .
H15C H 1.033212 0.018143 0.631837 0.064 Uiso 1 1 calc GR . . . .
C16 C 0.6625(2) 0.5308(2) 0.9119(2) 0.0202(5) Uani 1 1 d . . . . .
H16A H 0.673118 0.451576 0.967500 0.024 Uiso 1 1 calc R . . . .
H16B H 0.585320 0.569395 0.937666 0.024 Uiso 1 1 calc R . . . .
C17 C 0.8135(2) 0.3416(2) 0.8558(2) 0.0210(5) Uani 1 1 d . . . . .
H17A H 0.862911 0.286528 0.822594 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.761249 0.296636 0.923111 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.861962 0.383714 0.868635 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.7554(2) 0.6063(2) 0.8922(2) 0.0180(5) Uani 1 1 d . . . . .
C19 C 0.7644(2) 0.7192(2) 0.8122(2) 0.0216(5) Uani 1 1 d . . . . .
H19 H 0.714611 0.747955 0.767052 0.026 Uiso 1 1 calc R . . . .
C20 C 0.8458(2) 0.7895(2) 0.7982(2) 0.0245(6) Uani 1 1 d . . . . .
H20 H 0.851582 0.866353 0.743276 0.029 Uiso 1 1 calc R . . . .
C21 C 0.9188(2) 0.7492(2) 0.8631(2) 0.0248(6) Uani 1 1 d . . . . .
H21 H 0.974297 0.798008 0.853213 0.030 Uiso 1 1 calc R . . . .
C22 C 0.9104(2) 0.6375(3) 0.9424(2) 0.0266(6) Uani 1 1 d . . . . .
H22 H 0.960395 0.609144 0.987275 0.032 Uiso 1 1 calc R . . . .
C23 C 0.8290(2) 0.5659(2) 0.9572(2) 0.0227(6) Uani 1 1 d . . . . .
H23 H 0.823788 0.488971 1.011972 0.027 Uiso 1 1 calc R . . . .
C24 C 0.7343(2) 0.0813(2) 0.5855(2) 0.0202(5) Uani 1 1 d . . . . .
H24A H 0.773565 0.076742 0.515149 0.024 Uiso 1 1 calc R . . . .
H24B H 0.787647 0.040060 0.630971 0.024 Uiso 1 1 calc R . . . .
C25 C 0.5899(2) 0.2820(2) 0.5018(2) 0.0183(5) Uani 1 1 d . . . . .
H25A H 0.553551 0.363268 0.496724 0.022 Uiso 1 1 calc R . . . .
H25B H 0.625317 0.283337 0.429010 0.022 Uiso 1 1 calc R . . . .
C26 C 0.6110(2) 0.2193(2) 0.7057(2) 0.0188(5) Uani 1 1 d . . . . .
H26A H 0.659216 0.182722 0.756082 0.023 Uiso 1 1 calc R . . . .
H26B H 0.575708 0.298116 0.708586 0.023 Uiso 1 1 calc R . . . .
C27 C 0.4434(2) 0.1954(2) 0.6653(2) 0.0218(5) Uani 1 1 d . . . . .
H27A H 0.375185 0.149553 0.695444 0.026 Uiso 1 1 calc R . . . .
H27B H 0.414842 0.278044 0.661219 0.026 Uiso 1 1 calc R . . . .
C28 C 0.5670(2) 0.0230(2) 0.7377(2) 0.0232(6) Uani 1 1 d . . . . .
H28A H 0.621425 -0.010534 0.782442 0.028 Uiso 1 1 calc R . . . .
H28B H 0.503333 -0.029156 0.770326 0.028 Uiso 1 1 calc R . . . .
C29 C 0.5492(2) 0.0761(2) 0.5641(2) 0.0215(5) Uani 1 1 d . . . . .
H29A H 0.591491 0.078482 0.491913 0.026 Uiso 1 1 calc R . . . .
H29B H 0.484747 0.025892 0.591304 0.026 Uiso 1 1 calc R . . . .
Cl5 Cl 0.60232(7) 0.60330(7) 0.16096(6) 0.04020(19) Uani 1 1 d . . . . .
Cl6 Cl 0.49323(7) 0.78561(9) 0.00588(7) 0.0485(2) Uani 1 1 d . . . . .
C52 C 0.6024(3) 0.7526(3) 0.0703(2) 0.0298(6) Uani 1 1 d . . . . .
H52A H 0.678890 0.764932 0.017365 0.036 Uiso 1 1 calc R . . . .
H52B H 0.588591 0.806869 0.108277 0.036 Uiso 1 1 calc R . . . .
P2 P 0.71215(6) 0.20332(6) 0.21013(5) 0.02097(15) Uani 1 1 d . . . . .
F1 F 0.78231(16) 0.15550(16) 0.29739(14) 0.0368(4) Uani 1 1 d . . . . .
F2 F 0.64072(16) 0.25163(18) 0.12367(14) 0.0402(4) Uani 1 1 d . . . . .
F3 F 0.82932(16) 0.2147(2) 0.11873(16) 0.0587(6) Uani 1 1 d . . . . .
F4 F 0.59289(16) 0.19064(18) 0.30133(14) 0.0418(5) Uani 1 1 d . . . . .
F5 F 0.7100(2) 0.33602(17) 0.2001(2) 0.0637(7) Uani 1 1 d . . . . .
F6 F 0.71062(18) 0.07038(16) 0.22290(17) 0.0448(5) Uani 1 1 d . . . . .
Cl3 Cl 0.8455(4) 0.8485(4) 1.1158(3) 0.0611(11) Uani 0.466(9) 1 d D . P A 1
Cl4 Cl 0.7788(4) 1.0102(4) 0.9215(3) 0.0569(11) Uani 0.466(9) 1 d D . P A 1
C51 C 0.7693(9) 0.9853(8) 1.0534(6) 0.053(3) Uani 0.466(9) 1 d D . P A 1
H51A H 0.686795 0.985384 1.094322 0.063 Uiso 0.466(9) 1 calc R . P A 1
H51B H 0.801009 1.051567 1.053885 0.063 Uiso 0.466(9) 1 calc R . P A 1
Cl1 Cl 0.8835(9) 0.8395(7) 1.1145(6) 0.142(3) Uani 0.534(9) 1 d D . P A 2
Cl2 Cl 0.7810(6) 1.0113(5) 0.9588(7) 0.122(2) Uani 0.534(9) 1 d D . P A 2
C50 C 0.8824(9) 0.9783(8) 1.0235(7) 0.085(4) Uani 0.534(9) 1 d D . P A 2
H50A H 0.959515 0.988450 0.971443 0.102 Uiso 0.534(9) 1 calc R . P A 2
H50B H 0.868789 1.035436 1.058537 0.102 Uiso 0.534(9) 1 calc R . P A 2
C0AA C 1.0466(2) 0.3828(2) 0.4521(2) 0.0176(5) Uani 1 1 d . . . . .
H0AA H 1.088952 0.414749 0.477220 0.021 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.1484 0.1585 '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'
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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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
P1 Ru1 S1 85.31(2) . . ?
P1 Ru1 C0AA 156.37(7) . . ?
O1 Ru1 S1 82.81(5) . . ?
O1 Ru1 P1 88.02(5) . . ?
O1 Ru1 C6 154.09(8) . . ?
O1 Ru1 C7 156.51(9) . . ?
O1 Ru1 C8 118.89(8) . . ?
O1 Ru1 C9 91.69(8) . . ?
O1 Ru1 C11 117.04(8) . . ?
O1 Ru1 C0AA 92.89(8) . . ?
C6 Ru1 S1 93.18(7) . . ?
C6 Ru1 P1 117.27(7) . . ?
C6 Ru1 C8 67.98(10) . . ?
C6 Ru1 C9 80.98(10) . . ?
C6 Ru1 C11 37.47(9) . . ?
C6 Ru1 C0AA 66.43(9) . . ?
C7 Ru1 S1 120.63(7) . . ?
C7 Ru1 P1 92.20(7) . . ?
C7 Ru1 C6 37.67(10) . . ?
C7 Ru1 C8 37.63(10) . . ?
C7 Ru1 C9 67.83(10) . . ?
C7 Ru1 C11 66.32(9) . . ?
C7 Ru1 C0AA 77.77(9) . . ?
C8 Ru1 S1 158.25(7) . . ?
C8 Ru1 P1 93.62(7) . . ?
C8 Ru1 C9 37.01(9) . . ?
C8 Ru1 C11 77.61(9) . . ?
C8 Ru1 C0AA 65.35(9) . . ?
C9 Ru1 S1 154.57(7) . . ?
C9 Ru1 P1 119.42(7) . . ?
C9 Ru1 C11 66.22(9) . . ?
C9 Ru1 C0AA 36.96(9) . . ?
C11 Ru1 S1 94.19(7) . . ?
C11 Ru1 P1 154.73(7) . . ?
C11 Ru1 C0AA 35.40(9) . . ?
C0AA Ru1 S1 118.24(7) . . ?
C3 S1 Ru1 98.32(9) . . ?
C24 P1 Ru1 117.71(8) . . ?
C25 P1 Ru1 119.94(8) . . ?
C25 P1 C24 97.95(12) . . ?
C26 P1 Ru1 119.03(8) . . ?
C26 P1 C24 98.67(12) . . ?
C26 P1 C25 99.19(12) . . ?
C2 O1 Ru1 119.03(15) . . ?
C1 N1 C16 120.9(2) . . ?
C5 N1 C1 121.3(2) . . ?
C5 N1 C16 117.4(2) . . ?
C27 N2 C26 110.9(2) . . ?
C28 N2 C26 111.2(2) . . ?
C28 N2 C27 108.5(2) . . ?
C24 N3 C29 110.5(2) . . ?
C28 N3 C24 111.5(2) . . ?
C28 N3 C29 108.5(2) . . ?
C25 N4 C29 111.6(2) . . ?
C27 N4 C25 111.2(2) . . ?
C27 N4 C29 108.7(2) . . ?
N1 C1 C2 119.6(2) . . ?
N1 C1 C17 119.7(2) . . ?
C2 C1 C17 120.8(2) . . ?
O1 C2 C1 119.6(2) . . ?
O1 C2 C3 121.4(2) . . ?
C1 C2 C3 118.9(2) . . ?
C2 C3 S1 118.38(18) . . ?
C4 C3 S1 122.7(2) . . ?
C4 C3 C2 118.9(2) . . ?
C5 C4 C3 120.1(2) . . ?
N1 C5 C4 121.1(2) . . ?
C7 C6 Ru1 70.85(15) . . ?
C7 C6 C11 117.7(2) . . ?
C7 C6 C12 121.4(2) . . ?
C11 C6 Ru1 74.28(15) . . ?
C11 C6 C12 120.8(3) . . ?
C12 C6 Ru1 127.86(19) . . ?
C6 C7 Ru1 71.47(14) . . ?
C6 C7 C8 120.9(2) . . ?
C8 C7 Ru1 72.42(14) . . ?
C7 C8 Ru1 69.95(14) . . ?
C9 C8 Ru1 72.06(14) . . ?
C9 C8 C7 120.9(2) . . ?
C8 C9 Ru1 70.92(14) . . ?
C8 C9 C13 124.1(2) . . ?
C8 C9 C0AA 117.4(2) . . ?
C13 C9 Ru1 127.49(18) . . ?
C0AA C9 Ru1 73.41(14) . . ?
C0AA C9 C13 118.5(2) . . ?
C6 C11 Ru1 68.25(14) . . ?
C0AA C11 Ru1 72.65(14) . . ?
C0AA C11 C6 120.7(2) . . ?
C9 C13 C14 108.3(2) . . ?
C15 C13 C9 114.1(2) . . ?
C15 C13 C14 113.0(2) . . ?
N1 C16 C18 111.6(2) . . ?
C19 C18 C16 120.6(2) . . ?
C23 C18 C16 120.3(2) . . ?
C23 C18 C19 119.0(2) . . ?
C20 C19 C18 120.1(2) . . ?
C21 C20 C19 120.7(3) . . ?
C22 C21 C20 119.4(3) . . ?
C21 C22 C23 120.4(3) . . ?
C18 C23 C22 120.3(3) . . ?
N3 C24 P1 112.06(17) . . ?
N4 C25 P1 111.22(17) . . ?
N2 C26 P1 111.52(17) . . ?
N4 C27 N2 114.3(2) . . ?
N3 C28 N2 114.4(2) . . ?
N4 C29 N3 114.0(2) . . ?
Cl5 C52 Cl6 109.86(16) . . ?
F1 P2 F2 179.37(11) . . ?
F3 P2 F1 90.92(11) . . ?
F3 P2 F2 89.66(11) . . ?
F3 P2 F4 178.88(12) . . ?
F3 P2 F5 91.38(15) . . ?
F3 P2 F6 90.39(13) . . ?
F4 P2 F1 89.87(10) . . ?
F4 P2 F2 89.55(10) . . ?
F5 P2 F1 90.10(11) . . ?
F5 P2 F2 89.65(12) . . ?
F5 P2 F4 89.41(13) . . ?
F6 P2 F1 89.90(10) . . ?
F6 P2 F2 90.33(11) . . ?
F6 P2 F4 88.82(12) . . ?
F6 P2 F5 178.23(14) . . ?
Cl4 C51 Cl3 112.6(5) . . ?
Cl1 C50 Cl2 113.5(6) . . ?
C9 C0AA Ru1 69.63(13) . . ?
C11 C0AA Ru1 71.95(14) . . ?
C11 C0AA C9 121.8(2) . . ?
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 S1 2.3721(6) . ?
Ru1 P1 2.2804(6) . ?
Ru1 O1 2.0898(17) . ?
Ru1 C6 2.191(3) . ?
Ru1 C7 2.183(2) . ?
Ru1 C8 2.215(2) . ?
Ru1 C9 2.230(2) . ?
Ru1 C11 2.271(2) . ?
Ru1 C0AA 2.280(2) . ?
S1 C3 1.734(3) . ?
P1 C24 1.847(3) . ?
P1 C25 1.844(3) . ?
P1 C26 1.839(3) . ?
O1 C2 1.319(3) . ?
N1 C1 1.368(3) . ?
N1 C5 1.358(3) . ?
N1 C16 1.477(3) . ?
N2 C26 1.479(3) . ?
N2 C27 1.475(3) . ?
N2 C28 1.471(3) . ?
N3 C24 1.472(3) . ?
N3 C28 1.470(3) . ?
N3 C29 1.471(3) . ?
N4 C25 1.473(3) . ?
N4 C27 1.467(3) . ?
N4 C29 1.472(3) . ?
C1 C2 1.401(4) . ?
C1 C17 1.496(3) . ?
C2 C3 1.419(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.360(4) . ?
C6 C7 1.412(4) . ?
C6 C11 1.435(4) . ?
C6 C12 1.500(4) . ?
C7 C8 1.419(4) . ?
C8 C9 1.411(4) . ?
C9 C13 1.513(4) . ?
C9 C0AA 1.431(4) . ?
C11 C0AA 1.384(4) . ?
C13 C14 1.538(4) . ?
C13 C15 1.506(4) . ?
C16 C18 1.519(3) . ?
C18 C19 1.392(4) . ?
C18 C23 1.387(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.392(4) . ?
Cl5 C52 1.765(3) . ?
Cl6 C52 1.765(3) . ?
P2 F1 1.6004(17) . ?
P2 F2 1.6018(18) . ?
P2 F3 1.584(2) . ?
P2 F4 1.5983(19) . ?
P2 F5 1.587(2) . ?
P2 F6 1.5854(18) . ?
Cl3 C51 1.773(9) . ?
Cl4 C51 1.766(7) . ?
Cl1 C50 1.673(10) . ?
Cl2 C50 1.682(10) . ?
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
Ru1 S1 C3 C2 1.18(19) . . . . ?
Ru1 S1 C3 C4 179.28(19) . . . . ?
Ru1 P1 C24 N3 178.85(14) . . . . ?
Ru1 P1 C25 N4 178.94(13) . . . . ?
Ru1 P1 C26 N2 -178.40(14) . . . . ?
Ru1 O1 C2 C1 -176.05(16) . . . . ?
Ru1 O1 C2 C3 1.5(3) . . . . ?
Ru1 C6 C7 C8 -55.1(2) . . . . ?
Ru1 C6 C11 C0AA 52.4(2) . . . . ?
Ru1 C7 C8 C9 -53.1(2) . . . . ?
Ru1 C8 C9 C13 122.9(2) . . . . ?
Ru1 C8 C9 C0AA -58.7(2) . . . . ?
Ru1 C9 C13 C14 -172.29(19) . . . . ?
Ru1 C9 C13 C15 61.0(3) . . . . ?
Ru1 C9 C0AA C11 -51.7(2) . . . . ?
Ru1 C11 C0AA C9 50.7(2) . . . . ?
S1 C3 C4 C5 -176.64(19) . . . . ?
O1 C2 C3 S1 -1.9(3) . . . . ?
O1 C2 C3 C4 179.9(2) . . . . ?
N1 C1 C2 O1 179.1(2) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
N1 C16 C18 C19 54.5(3) . . . . ?
N1 C16 C18 C23 -128.5(2) . . . . ?
C1 N1 C5 C4 -1.7(4) . . . . ?
C1 N1 C16 C18 82.3(3) . . . . ?
C1 C2 C3 S1 175.71(18) . . . . ?
C1 C2 C3 C4 -2.5(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 N1 0.6(4) . . . . ?
C5 N1 C1 C2 0.7(3) . . . . ?
C5 N1 C1 C17 -179.7(2) . . . . ?
C5 N1 C16 C18 -90.7(3) . . . . ?
C6 C7 C8 Ru1 54.7(2) . . . . ?
C6 C7 C8 C9 1.6(4) . . . . ?
C6 C11 C0AA Ru1 -50.4(2) . . . . ?
C6 C11 C0AA C9 0.3(4) . . . . ?
C7 C6 C11 Ru1 -57.8(2) . . . . ?
C7 C6 C11 C0AA -5.4(4) . . . . ?
C7 C8 C9 Ru1 52.1(2) . . . . ?
C7 C8 C9 C13 175.0(2) . . . . ?
C7 C8 C9 C0AA -6.6(4) . . . . ?
C8 C9 C13 C14 96.5(3) . . . . ?
C8 C9 C13 C15 -30.3(4) . . . . ?
C8 C9 C0AA Ru1 57.4(2) . . . . ?
C8 C9 C0AA C11 5.7(4) . . . . ?
C11 C6 C7 Ru1 59.6(2) . . . . ?
C11 C6 C7 C8 4.5(4) . . . . ?
C12 C6 C7 Ru1 -123.3(2) . . . . ?
C12 C6 C7 C8 -178.4(2) . . . . ?
C12 C6 C11 Ru1 125.1(2) . . . . ?
C12 C6 C11 C0AA 177.4(2) . . . . ?
C13 C9 C0AA Ru1 -124.1(2) . . . . ?
C13 C9 C0AA C11 -175.9(2) . . . . ?
C16 N1 C1 C2 -172.1(2) . . . . ?
C16 N1 C1 C17 7.6(3) . . . . ?
C16 N1 C5 C4 171.2(2) . . . . ?
C16 C18 C19 C20 177.0(2) . . . . ?
C16 C18 C23 C22 -176.9(2) . . . . ?
C17 C1 C2 O1 -0.6(3) . . . . ?
C17 C1 C2 C3 -178.2(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C18 C23 C22 0.2(4) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C23 C18 C19 C20 -0.1(4) . . . . ?
C24 P1 C25 N4 50.5(2) . . . . ?
C24 P1 C26 N2 -49.9(2) . . . . ?
C24 N3 C28 N2 66.8(3) . . . . ?
C24 N3 C29 N4 -67.3(3) . . . . ?
C25 P1 C24 N3 -51.2(2) . . . . ?
C25 P1 C26 N2 49.7(2) . . . . ?
C25 N4 C27 N2 -68.4(3) . . . . ?
C25 N4 C29 N3 67.8(3) . . . . ?
C26 P1 C24 N3 49.5(2) . . . . ?
C26 P1 C25 N4 -49.7(2) . . . . ?
C26 N2 C27 N4 67.9(3) . . . . ?
C26 N2 C28 N3 -67.5(3) . . . . ?
C27 N2 C26 P1 -60.0(2) . . . . ?
C27 N2 C28 N3 54.7(3) . . . . ?
C27 N4 C25 P1 60.5(2) . . . . ?
C27 N4 C29 N3 -55.3(3) . . . . ?
C28 N2 C26 P1 60.8(2) . . . . ?
C28 N2 C27 N4 -54.5(3) . . . . ?
C28 N3 C24 P1 -59.5(2) . . . . ?
C28 N3 C29 N4 55.3(3) . . . . ?
C29 N3 C24 P1 61.3(2) . . . . ?
C29 N3 C28 N2 -55.2(3) . . . . ?
C29 N4 C25 P1 -61.1(2) . . . . ?
C29 N4 C27 N2 54.9(3) . . . . ?
C0AA C9 C13 C14 -81.9(3) . . . . ?
C0AA C9 C13 C15 151.4(3) . . . . ?
