# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RT111
_database_code_depnum_ccdc_archive 'CCDC 2042407'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H28 N2 O P Ru, C F3 O3 S'
_chemical_formula_sum            'C35 H28 F3 N2 O4 P Ru S'
_chemical_formula_iupac          ?
_chemical_formula_weight         761.69

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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'

_cell_length_a                   31.2279(13)
_cell_length_b                   9.3748(4)
_cell_length_c                   21.6058(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.8700(10)
_cell_angle_gamma                90
_cell_volume                     6317.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9705
_cell_measurement_theta_min      2.9258
_cell_measurement_theta_max      30.5177
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange-brown
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3088

_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            76839
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_full        30.54
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             9645
_reflns_number_gt                8925
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0614
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_number_reflns         9645
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+12.5370P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.871
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.42144(2) 0.53963(2) 0.62553(2) 0.01020(3) Uani d . . . 1 . .
P P2 0.34938(2) 0.47983(3) 0.60670(2) 0.01133(6) Uani d . . . 1 . .
O O27 0.45347(4) 0.61131(13) 0.45563(5) 0.0240(2) Uani d . . . 1 . .
N N28 0.43990(3) 0.33750(11) 0.59827(5) 0.01143(18) Uani d . . . 1 . .
N N35 0.42752(3) 0.43005(12) 0.70859(5) 0.01203(19) Uani d . . . 1 . .
C C3 0.33128(4) 0.53428(13) 0.52846(6) 0.0132(2) Uani d . . . 1 . .
C C4 0.34423(4) 0.45543(14) 0.47741(6) 0.0164(2) Uani d . . . 1 . .
H H4 0.360399 0.370461 0.483976 0.02 Uiso calc U . R 1 . .
C C5 0.33360(5) 0.50064(16) 0.41739(6) 0.0190(2) Uani d . . . 1 . .
H H5 0.341792 0.445184 0.38314 0.023 Uiso calc U . R 1 . .
C C6 0.31095(5) 0.62708(16) 0.40735(6) 0.0200(3) Uani d . . . 1 . .
H H6 0.303806 0.658157 0.366271 0.024 Uiso calc U . R 1 . .
C C7 0.29883(5) 0.70762(16) 0.45737(7) 0.0194(3) Uani d . . . 1 . .
H H7 0.283854 0.794841 0.450499 0.023 Uiso calc U . R 1 . .
C C8 0.30857(4) 0.66093(14) 0.51783(6) 0.0157(2) Uani d . . . 1 . .
H H8 0.299695 0.715655 0.551901 0.019 Uiso calc U . R 1 . .
C C9 0.31169(4) 0.56400(14) 0.65763(6) 0.0132(2) Uani d . . . 1 . .
C C10 0.26799(4) 0.52813(15) 0.65458(6) 0.0172(2) Uani d . . . 1 . .
H H10 0.257188 0.462123 0.624308 0.021 Uiso calc U . R 1 . .
C C11 0.24056(4) 0.58885(16) 0.69567(7) 0.0201(3) Uani d . . . 1 . .
H H11 0.210982 0.564589 0.693224 0.024 Uiso calc U . R 1 . .
C C12 0.25604(4) 0.68526(16) 0.74056(7) 0.0203(3) Uani d . . . 1 . .
H H12 0.237105 0.726077 0.768736 0.024 Uiso calc U . R 1 . .
C C13 0.29908(4) 0.72131(15) 0.74394(6) 0.0184(2) Uani d . . . 1 . .
H H13 0.309768 0.786982 0.774437 0.022 Uiso calc U . R 1 . .
C C14 0.32674(4) 0.66098(14) 0.70245(6) 0.0150(2) Uani d . . . 1 . .
H H14 0.356226 0.686385 0.704808 0.018 Uiso calc U . R 1 . .
C C15 0.33189(4) 0.29274(14) 0.61113(6) 0.0148(2) Uani d . . . 1 . .
C C16 0.34419(4) 0.21652(15) 0.66475(6) 0.0170(2) Uani d . . . 1 . .
H H16 0.361315 0.261833 0.696576 0.02 Uiso calc U . R 1 . .
C C17 0.33169(5) 0.07499(16) 0.67219(7) 0.0211(3) Uani d . . . 1 . .
H H17 0.341233 0.02327 0.708098 0.025 Uiso calc U . R 1 . .
C C18 0.30523(6) 0.00985(16) 0.62691(8) 0.0267(3) Uani d . . . 1 . .
H H18 0.296378 -0.086218 0.63196 0.032 Uiso calc U . R 1 . .
C C19 0.29181(7) 0.08550(18) 0.57440(8) 0.0326(4) Uani d . . . 1 . .
H H19 0.273267 0.041621 0.543828 0.039 Uiso calc U . R 1 . .
C C20 0.30532(6) 0.22547(16) 0.56611(7) 0.0256(3) Uani d . . . 1 . .
H H20 0.296383 0.275666 0.529512 0.031 Uiso calc U . R 1 . .
C C21 0.43838(4) 0.69430(14) 0.55483(6) 0.0146(2) Uani d . . . 1 . .
C C22 0.47705(4) 0.65153(14) 0.58914(6) 0.0154(2) Uani d . . . 1 . .
H H22 0.502538 0.605174 0.571377 0.018 Uiso calc U . R 1 . .
C C23 0.47366(4) 0.69290(15) 0.65120(6) 0.0168(2) Uani d . . . 1 . .
H H23 0.496215 0.679286 0.685198 0.02 Uiso calc U . R 1 . .
C C24 0.43270(4) 0.76026(14) 0.65763(6) 0.0165(2) Uani d . . . 1 . .
H H24 0.422155 0.803557 0.696337 0.02 Uiso calc U . R 1 . .
C C25 0.41094(4) 0.76097(14) 0.59832(6) 0.0156(2) Uani d . . . 1 . .
H H25 0.382497 0.806219 0.587862 0.019 Uiso calc U . R 1 . .
C C26 0.42886(5) 0.67140(15) 0.48922(6) 0.0180(2) Uani d . . . 1 . .
H H26 0.402241 0.704707 0.471546 0.022 Uiso calc U . R 1 . .
C C29 0.44540(4) 0.29994(14) 0.53903(6) 0.0146(2) Uani d . . . 1 . .
H H29 0.439844 0.368355 0.507198 0.017 Uiso calc U . R 1 . .
C C30 0.45892(4) 0.16465(14) 0.52303(6) 0.0156(2) Uani d . . . 1 . .
H H30 0.462045 0.140252 0.480816 0.019 Uiso calc U . R 1 . .
C C31 0.46783(4) 0.06541(14) 0.56949(7) 0.0164(2) Uani d . . . 1 . .
H H31 0.47733 -0.027715 0.559573 0.02 Uiso calc U . R 1 . .
C C32 0.46268(4) 0.10388(14) 0.63051(6) 0.0153(2) Uani d . . . 1 . .
H H32 0.468926 0.037699 0.663014 0.018 Uiso calc U . R 1 . .
C C33 0.44831(4) 0.24022(13) 0.64378(6) 0.0117(2) Uani d . . . 1 . .
C C34 0.44139(4) 0.29267(13) 0.70639(6) 0.0124(2) Uani d . . . 1 . .
C C36 0.42118(4) 0.48874(14) 0.76446(6) 0.0153(2) Uani d . . . 1 . .
H H36 0.411749 0.584936 0.766146 0.018 Uiso calc U . R 1 . .
C C37 0.42788(5) 0.41428(16) 0.81923(6) 0.0184(2) Uani d . . . 1 . .
H H37 0.423805 0.459464 0.85785 0.022 Uiso calc U . R 1 . .
C C38 0.44065(5) 0.27248(15) 0.81717(6) 0.0183(2) Uani d . . . 1 . .
H H38 0.444781 0.218575 0.854221 0.022 Uiso calc U . R 1 . .
C C39 0.44726(4) 0.21105(14) 0.76006(6) 0.0163(2) Uani d . . . 1 . .
H H39 0.45574 0.113991 0.757522 0.02 Uiso calc U . R 1 . .
S S1S 0.41039(2) 0.14188(3) 0.35536(2) 0.01497(6) Uani d . . . 1 . .
F F6S 0.36263(3) -0.08537(11) 0.36925(6) 0.0346(2) Uani d . . . 1 . .
F F7S 0.33157(3) 0.11170(12) 0.39141(5) 0.0321(2) Uani d . . . 1 . .
F F8S 0.37999(4) 0.02333(15) 0.45463(5) 0.0434(3) Uani d . . . 1 . .
O O2S 0.39340(4) 0.14597(14) 0.29194(5) 0.0265(2) Uani d . . . 1 . .
O O3S 0.44802(3) 0.05489(11) 0.36601(6) 0.0227(2) Uani d . . . 1 . .
O O4S 0.41162(4) 0.27726(11) 0.38698(5) 0.0240(2) Uani d . . . 1 . .
C C5S 0.36919(5) 0.04290(17) 0.39476(7) 0.0223(3) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N35 . 2.0685(11) ?
Ru1 N28 . 2.0746(11) ?
Ru1 C25 . 2.1770(13) ?
Ru1 C21 . 2.1901(13) ?
Ru1 C24 . 2.2041(13) ?
Ru1 C22 . 2.2071(13) ?
Ru1 C23 . 2.2228(13) ?
Ru1 P2 . 2.3351(3) ?
P2 C3 . 1.8281(13) ?
P2 C9 . 1.8298(13) ?
P2 C15 . 1.8410(13) ?
O27 C26 . 1.2208(18) ?
N28 C29 . 1.3467(16) ?
N28 C33 . 1.3572(16) ?
N35 C36 . 1.3500(16) ?
N35 C34 . 1.3603(16) ?
C3 C8 . 1.3961(17) ?
C3 C4 . 1.4041(18) ?
C4 C5 . 1.3885(19) ?
C4 H4 . 0.95 ?
C5 C6 . 1.392(2) ?
C5 H5 . 0.95 ?
C6 C7 . 1.387(2) ?
C6 H6 . 0.95 ?
C7 C8 . 1.3966(18) ?
C7 H7 . 0.95 ?
C8 H8 . 0.95 ?
C9 C14 . 1.3927(18) ?
C9 C10 . 1.4039(18) ?
C10 C11 . 1.3864(19) ?
C10 H10 . 0.95 ?
C11 C12 . 1.394(2) ?
C11 H11 . 0.95 ?
C12 C13 . 1.3845(19) ?
C12 H12 . 0.95 ?
C13 C14 . 1.3953(18) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C20 . 1.3969(19) ?
C15 C16 . 1.3984(18) ?
C16 C17 . 1.3946(19) ?
C16 H16 . 0.95 ?
C17 C18 . 1.390(2) ?
C17 H17 . 0.95 ?
C18 C19 . 1.385(2) ?
C18 H18 . 0.95 ?
C19 C20 . 1.393(2) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C22 . 1.4419(18) ?
C21 C25 . 1.4453(18) ?
C21 C26 . 1.4497(18) ?
C22 C23 . 1.4051(18) ?
C22 H22 . 1.0 ?
C23 C24 . 1.4395(19) ?
C23 H23 . 1.0 ?
C24 C25 . 1.420(2) ?
C24 H24 . 1.0 ?
C25 H25 . 1.0 ?
C26 H26 . 0.95 ?
C29 C30 . 1.3860(18) ?
C29 H29 . 0.95 ?
C30 C31 . 1.3866(19) ?
C30 H30 . 0.95 ?
C31 C32 . 1.3839(19) ?
C31 H31 . 0.95 ?
C32 C33 . 1.3894(17) ?
C32 H32 . 0.95 ?
C33 C34 . 1.4654(17) ?
C34 C39 . 1.3936(17) ?
C36 C37 . 1.3809(18) ?
C36 H36 . 0.95 ?
C37 C38 . 1.389(2) ?
C37 H37 . 0.95 ?
C38 C39 . 1.3865(19) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?
S1S O3S . 1.4395(11) ?
S1S O4S . 1.4409(11) ?
S1S O2S . 1.4449(11) ?
S1S C5S . 1.8303(15) ?
F6S C5S . 1.3343(19) ?
F7S C5S . 1.3392(18) ?
F8S C5S . 1.3332(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N35 Ru1 N28 . . 77.17(4) ?
N35 Ru1 C25 . . 135.54(5) ?
N28 Ru1 C25 . . 146.53(5) ?
N35 Ru1 C21 . . 156.80(5) ?
N28 Ru1 C21 . . 109.05(5) ?
C25 Ru1 C21 . . 38.65(5) ?
N35 Ru1 C24 . . 100.76(5) ?
N28 Ru1 C24 . . 154.73(5) ?
C25 Ru1 C24 . . 37.82(5) ?
C21 Ru1 C24 . . 63.77(5) ?
N35 Ru1 C22 . . 120.36(5) ?
N28 Ru1 C22 . . 95.64(5) ?
C25 Ru1 C22 . . 63.98(5) ?
C21 Ru1 C22 . . 38.28(5) ?
C24 Ru1 C22 . . 63.27(5) ?
N35 Ru1 C23 . . 94.02(5) ?
N28 Ru1 C23 . . 116.78(5) ?
C25 Ru1 C23 . . 63.25(5) ?
C21 Ru1 C23 . . 63.02(5) ?
C24 Ru1 C23 . . 37.95(5) ?
C22 Ru1 C23 . . 36.98(5) ?
N35 Ru1 P2 . . 94.46(3) ?
N28 Ru1 P2 . . 90.59(3) ?
C25 Ru1 P2 . . 92.92(4) ?
C21 Ru1 P2 . . 107.56(4) ?
C24 Ru1 P2 . . 114.66(4) ?
C22 Ru1 P2 . . 145.15(4) ?
C23 Ru1 P2 . . 152.53(4) ?
C3 P2 C9 . . 104.91(6) ?
C3 P2 C15 . . 103.61(6) ?
C9 P2 C15 . . 100.26(6) ?
C3 P2 Ru1 . . 110.17(4) ?
C9 P2 Ru1 . . 115.78(4) ?
C15 P2 Ru1 . . 120.36(4) ?
C29 N28 C33 . . 118.93(11) ?
C29 N28 Ru1 . . 124.00(9) ?
C33 N28 Ru1 . . 117.03(8) ?
C36 N35 C34 . . 118.58(11) ?
C36 N35 Ru1 . . 124.20(9) ?
C34 N35 Ru1 . . 117.09(8) ?
C8 C3 C4 . . 118.84(12) ?
C8 C3 P2 . . 121.37(10) ?
C4 C3 P2 . . 119.44(10) ?
C5 C4 C3 . . 120.54(12) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.10(13) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C7 C6 C5 . . 119.91(13) ?
C7 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C6 C7 C8 . . 120.21(13) ?
C6 C7 H7 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C3 C8 C7 . . 120.36(12) ?
C3 C8 H8 . . 119.8 ?
C7 C8 H8 . . 119.8 ?
C14 C9 C10 . . 118.84(12) ?
C14 C9 P2 . . 119.66(10) ?
C10 C9 P2 . . 121.44(10) ?
C11 C10 C9 . . 120.13(13) ?
C11 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C10 C11 C12 . . 120.51(13) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C13 C12 C11 . . 119.79(13) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C12 C13 C14 . . 119.85(13) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C9 C14 C13 . . 120.87(12) ?
C9 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C20 C15 C16 . . 118.37(13) ?
C20 C15 P2 . . 124.14(11) ?
C16 C15 P2 . . 117.39(10) ?
C17 C16 C15 . . 120.98(13) ?
C17 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C18 C17 C16 . . 119.78(14) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C19 C18 C17 . . 119.77(14) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C18 C19 C20 . . 120.44(16) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C19 C20 C15 . . 120.60(15) ?
C19 C20 H20 . . 119.7 ?
C15 C20 H20 . . 119.7 ?
C22 C21 C25 . . 107.13(11) ?
C22 C21 C26 . . 125.95(12) ?
C25 C21 C26 . . 126.91(12) ?
C22 C21 Ru1 . . 71.50(7) ?
C25 C21 Ru1 . . 70.18(7) ?
C26 C21 Ru1 . . 122.62(9) ?
C23 C22 C21 . . 108.22(12) ?
C23 C22 Ru1 . . 72.12(7) ?
C21 C22 Ru1 . . 70.22(7) ?
C23 C22 H22 . . 125.9 ?
C21 C22 H22 . . 125.9 ?
Ru1 C22 H22 . . 125.9 ?
C22 C23 C24 . . 108.84(12) ?
C22 C23 Ru1 . . 70.90(7) ?
C24 C23 Ru1 . . 70.32(7) ?
C22 C23 H23 . . 125.6 ?
C24 C23 H23 . . 125.6 ?
Ru1 C23 H23 . . 125.6 ?
C25 C24 C23 . . 107.59(12) ?
C25 C24 Ru1 . . 70.06(7) ?
C23 C24 Ru1 . . 71.73(7) ?
C25 C24 H24 . . 126.2 ?
C23 C24 H24 . . 126.2 ?
Ru1 C24 H24 . . 126.2 ?
C24 C25 C21 . . 108.20(12) ?
C24 C25 Ru1 . . 72.13(7) ?
C21 C25 Ru1 . . 71.16(7) ?
C24 C25 H25 . . 125.8 ?
C21 C25 H25 . . 125.8 ?
Ru1 C25 H25 . . 125.8 ?
O27 C26 C21 . . 123.04(13) ?
O27 C26 H26 . . 118.5 ?
C21 C26 H26 . . 118.5 ?
N28 C29 C30 . . 122.09(12) ?
N28 C29 H29 . . 119.0 ?
C30 C29 H29 . . 119.0 ?
C29 C30 C31 . . 119.07(12) ?
C29 C30 H30 . . 120.5 ?
C31 C30 H30 . . 120.5 ?
C32 C31 C30 . . 119.09(12) ?
C32 C31 H31 . . 120.5 ?
C30 C31 H31 . . 120.5 ?
C31 C32 C33 . . 119.38(12) ?
C31 C32 H32 . . 120.3 ?
C33 C32 H32 . . 120.3 ?
N28 C33 C32 . . 121.42(11) ?
N28 C33 C34 . . 114.29(11) ?
C32 C33 C34 . . 124.28(11) ?
N35 C34 C39 . . 121.30(12) ?
N35 C34 C33 . . 114.32(11) ?
C39 C34 C33 . . 124.36(11) ?
N35 C36 C37 . . 122.51(12) ?
N35 C36 H36 . . 118.7 ?
C37 C36 H36 . . 118.7 ?
C36 C37 C38 . . 119.19(13) ?
C36 C37 H37 . . 120.4 ?
C38 C37 H37 . . 120.4 ?
C39 C38 C37 . . 118.80(12) ?
C39 C38 H38 . . 120.6 ?
C37 C38 H38 . . 120.6 ?
C38 C39 C34 . . 119.55(12) ?
C38 C39 H39 . . 120.2 ?
C34 C39 H39 . . 120.2 ?
O3S S1S O4S . . 114.90(7) ?
O3S S1S O2S . . 115.13(7) ?
O4S S1S O2S . . 115.21(7) ?
O3S S1S C5S . . 103.04(7) ?
O4S S1S C5S . . 103.23(7) ?
O2S S1S C5S . . 102.78(7) ?
F8S C5S F6S . . 107.63(13) ?
F8S C5S F7S . . 107.29(14) ?
F6S C5S F7S . . 107.19(12) ?
F8S C5S S1S . . 111.81(10) ?
F6S C5S S1S . . 111.22(11) ?
F7S C5S S1S . . 111.47(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 P2 C3 C8 . . . . 26.50(12) ?
C15 P2 C3 C8 . . . . 131.22(11) ?
Ru1 P2 C3 C8 . . . . -98.76(11) ?
C9 P2 C3 C4 . . . . -160.30(10) ?
C15 P2 C3 C4 . . . . -55.57(12) ?
Ru1 P2 C3 C4 . . . . 74.44(11) ?
C8 C3 C4 C5 . . . . -1.8(2) ?
P2 C3 C4 C5 . . . . -175.15(11) ?
C3 C4 C5 C6 . . . . 1.8(2) ?
C4 C5 C6 C7 . . . . -0.3(2) ?
C5 C6 C7 C8 . . . . -1.2(2) ?
C4 C3 C8 C7 . . . . 0.3(2) ?
P2 C3 C8 C7 . . . . 173.52(11) ?
C6 C7 C8 C3 . . . . 1.2(2) ?
C3 P2 C9 C14 . . . . -119.33(11) ?
C15 P2 C9 C14 . . . . 133.47(11) ?
Ru1 P2 C9 C14 . . . . 2.33(12) ?
C3 P2 C9 C10 . . . . 63.68(12) ?
C15 P2 C9 C10 . . . . -43.51(12) ?
Ru1 P2 C9 C10 . . . . -174.66(9) ?
C14 C9 C10 C11 . . . . 0.0(2) ?
P2 C9 C10 C11 . . . . 177.04(11) ?
C9 C10 C11 C12 . . . . -0.4(2) ?
C10 C11 C12 C13 . . . . 0.4(2) ?
C11 C12 C13 C14 . . . . 0.0(2) ?
C10 C9 C14 C13 . . . . 0.3(2) ?
P2 C9 C14 C13 . . . . -176.76(11) ?
C12 C13 C14 C9 . . . . -0.3(2) ?
C3 P2 C15 C20 . . . . -8.62(14) ?
C9 P2 C15 C20 . . . . 99.61(13) ?
Ru1 P2 C15 C20 . . . . -132.19(12) ?
C3 P2 C15 C16 . . . . 175.10(10) ?
C9 P2 C15 C16 . . . . -76.67(11) ?
Ru1 P2 C15 C16 . . . . 51.53(12) ?
C20 C15 C16 C17 . . . . 2.5(2) ?
P2 C15 C16 C17 . . . . 178.97(10) ?
C15 C16 C17 C18 . . . . -2.5(2) ?
C16 C17 C18 C19 . . . . 0.7(2) ?
C17 C18 C19 C20 . . . . 1.2(3) ?
C18 C19 C20 C15 . . . . -1.3(3) ?
C16 C15 C20 C19 . . . . -0.6(2) ?
P2 C15 C20 C19 . . . . -176.80(14) ?
C25 C21 C22 C23 . . . . -0.99(15) ?
C26 C21 C22 C23 . . . . -179.84(13) ?
Ru1 C21 C22 C23 . . . . -62.49(9) ?
C25 C21 C22 Ru1 . . . . 61.50(9) ?
C26 C21 C22 Ru1 . . . . -117.36(13) ?
C21 C22 C23 C24 . . . . 0.93(15) ?
Ru1 C22 C23 C24 . . . . -60.35(9) ?
C21 C22 C23 Ru1 . . . . 61.28(9) ?
C22 C23 C24 C25 . . . . -0.50(15) ?
Ru1 C23 C24 C25 . . . . -61.21(9) ?
C22 C23 C24 Ru1 . . . . 60.71(9) ?
C23 C24 C25 C21 . . . . -0.12(14) ?
Ru1 C24 C25 C21 . . . . -62.41(9) ?
C23 C24 C25 Ru1 . . . . 62.29(9) ?
C22 C21 C25 C24 . . . . 0.68(14) ?
C26 C21 C25 C24 . . . . 179.52(13) ?
Ru1 C21 C25 C24 . . . . 63.03(9) ?
C22 C21 C25 Ru1 . . . . -62.35(9) ?
C26 C21 C25 Ru1 . . . . 116.49(13) ?
C22 C21 C26 O27 . . . . 0.2(2) ?
C25 C21 C26 O27 . . . . -178.41(14) ?
Ru1 C21 C26 O27 . . . . -89.71(16) ?
C33 N28 C29 C30 . . . . 0.73(19) ?
Ru1 N28 C29 C30 . . . . 178.17(9) ?
N28 C29 C30 C31 . . . . -1.2(2) ?
C29 C30 C31 C32 . . . . 0.44(19) ?
C30 C31 C32 C33 . . . . 0.7(2) ?
C29 N28 C33 C32 . . . . 0.46(18) ?
Ru1 N28 C33 C32 . . . . -177.15(9) ?
C29 N28 C33 C34 . . . . 179.77(11) ?
Ru1 N28 C33 C34 . . . . 2.15(14) ?
C31 C32 C33 N28 . . . . -1.18(19) ?
C31 C32 C33 C34 . . . . 179.59(12) ?
C36 N35 C34 C39 . . . . 2.77(18) ?
Ru1 N35 C34 C39 . . . . 178.78(10) ?
C36 N35 C34 C33 . . . . -178.54(11) ?
Ru1 N35 C34 C33 . . . . -2.53(14) ?
N28 C33 C34 N35 . . . . 0.24(16) ?
C32 C33 C34 N35 . . . . 179.52(12) ?
N28 C33 C34 C39 . . . . 178.88(12) ?
C32 C33 C34 C39 . . . . -1.8(2) ?
C34 N35 C36 C37 . . . . -0.57(19) ?
Ru1 N35 C36 C37 . . . . -176.27(10) ?
N35 C36 C37 C38 . . . . -1.6(2) ?
C36 C37 C38 C39 . . . . 1.5(2) ?
C37 C38 C39 C34 . . . . 0.6(2) ?
N35 C34 C39 C38 . . . . -2.8(2) ?
C33 C34 C39 C38 . . . . 178.64(12) ?
O3S S1S C5S F8S . . . . 57.82(14) ?
O4S S1S C5S F8S . . . . -62.07(14) ?
O2S S1S C5S F8S . . . . 177.79(12) ?
O3S S1S C5S F6S . . . . -62.53(12) ?
O4S S1S C5S F6S . . . . 177.57(10) ?
O2S S1S C5S F6S . . . . 57.43(12) ?
O3S S1S C5S F7S . . . . 177.91(11) ?
O4S S1S C5S F7S . . . . 58.01(12) ?
O2S S1S C5S F7S . . . . -62.12(12) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RT130_2
_database_code_depnum_ccdc_archive 'CCDC 2042409'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_RT130_2             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: some of the omitted reflections were affected 
by the beamstop
;
# end Validation Reply Form
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H32 N2 O3 P Ru, C F3 O3 S'
_chemical_formula_sum            'C37 H32 F3 N2 O6 P Ru S'
_chemical_formula_iupac          ?
_chemical_formula_weight         821.74

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6767(4)
_cell_length_b                   14.7750(5)
_cell_length_c                   19.1689(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.3440(10)
_cell_angle_gamma                90
_cell_volume                     3407.86(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.9765
_cell_measurement_theta_max      27.4980
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672

_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            100112
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             7817
_reflns_number_gt                7086
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0606
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_number_reflns         7817
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+4.8512P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.583
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.23082(2) 0.32721(2) 0.34331(2) 0.01030(4) Uani d . . . 1.0 . .
P P2 0.05143(3) 0.38534(3) 0.31168(2) 0.01057(8) Uani d . . . 1.0 . .
O O27 0.54359(12) 0.28794(11) 0.42904(8) 0.0300(3) Uani d . . . 1.0 . .
O O41 0.4558(6) 0.7506(3) 0.31252(18) 0.0393(15) Uani d . P . 0.696(16) A 1
H H41 0.488(4) 0.804(4) 0.3181(13) 0.059 Uiso calc U P R 0.696(16) A 1
O O41' 0.3923(15) 0.7793(9) 0.3119(4) 0.050(5) Uani d . P . 0.304(16) A 2
H H41' 0.418(14) 0.810(10) 0.316(3) 0.074 Uiso calc U P R 0.304(16) A 2
O O43 0.40928(14) 0.52106(10) 0.69267(8) 0.0287(3) Uani d . . . 1.0 . .
H H43 0.449(2) 0.5253(6) 0.7313(16) 0.043 Uiso calc U . R 1.0 . .
N N28 0.29174(11) 0.45915(10) 0.34861(8) 0.0125(3) Uani d . . . 1.0 . .
N N35 0.25630(11) 0.36326(10) 0.45232(8) 0.0125(3) Uani d . . . 1.0 . .
C C3 -0.04889(14) 0.32695(12) 0.34667(9) 0.0133(3) Uani d . . . 1.0 . .
C C4 -0.03066(16) 0.23615(13) 0.36728(10) 0.0195(4) Uani d . . . 1.0 . .
H H4 0.035306 0.20712 0.365499 0.023 Uiso calc U . R 1.0 . .
C C5 -0.10769(17) 0.18759(14) 0.39039(12) 0.0258(4) Uani d . . . 1.0 . .
H H5 -0.09452 0.125686 0.403686 0.031 Uiso calc U . R 1.0 . .
C C6 -0.20373(16) 0.22959(14) 0.39401(11) 0.0245(4) Uani d . . . 1.0 . .
H H6 -0.256436 0.196598 0.409782 0.029 Uiso calc U . R 1.0 . .
C C7 -0.22240(15) 0.31992(14) 0.37450(11) 0.0216(4) Uani d . . . 1.0 . .
H H7 -0.288006 0.348824 0.37709 0.026 Uiso calc U . R 1.0 . .
C C8 -0.14575(14) 0.36853(13) 0.35116(10) 0.0169(3) Uani d . . . 1.0 . .
H H8 -0.159235 0.430487 0.338151 0.02 Uiso calc U . R 1.0 . .
C C9 0.05052(13) 0.50185(11) 0.34416(9) 0.0128(3) Uani d . . . 1.0 . .
C C10 0.05211(14) 0.51972(13) 0.41619(10) 0.0172(3) Uani d . . . 1.0 . .
H H10 0.043538 0.471474 0.446721 0.021 Uiso calc U . R 1.0 . .
C C11 0.06618(16) 0.60783(13) 0.44333(11) 0.0217(4) Uani d . . . 1.0 . .
H H11 0.065031 0.61963 0.491809 0.026 Uiso calc U . R 1.0 . .
C C12 0.08187(16) 0.67851(13) 0.39994(11) 0.0223(4) Uani d . . . 1.0 . .
H H12 0.092753 0.738395 0.418906 0.027 Uiso calc U . R 1.0 . .
C C13 0.08160(15) 0.66128(12) 0.32873(10) 0.0195(4) Uani d . . . 1.0 . .
H H13 0.093245 0.709379 0.299082 0.023 Uiso calc U . R 1.0 . .
C C14 0.06435(14) 0.57393(12) 0.30065(10) 0.0158(3) Uani d . . . 1.0 . .
H H14 0.061933 0.563071 0.251325 0.019 Uiso calc U . R 1.0 . .
C C15 -0.02005(14) 0.39968(11) 0.21288(9) 0.0135(3) Uani d . . . 1.0 . .
C C16 -0.13494(15) 0.41080(13) 0.18423(10) 0.0201(4) Uani d . . . 1.0 . .
H H16 -0.17988 0.403622 0.215252 0.024 Uiso calc U . R 1.0 . .
C C17 -0.18391(16) 0.43233(15) 0.11055(11) 0.0253(4) Uani d . . . 1.0 . .
H H17 -0.262215 0.439723 0.091522 0.03 Uiso calc U . R 1.0 . .
C C18 -0.11948(17) 0.44314(14) 0.06444(10) 0.0231(4) Uani d . . . 1.0 . .
H H18 -0.153333 0.458869 0.014299 0.028 Uiso calc U . R 1.0 . .
C C19 -0.00570(16) 0.43087(13) 0.09199(10) 0.0205(4) Uani d . . . 1.0 . .
H H19 0.038758 0.437406 0.060604 0.025 Uiso calc U . R 1.0 . .
C C20 0.04368(15) 0.40890(12) 0.16579(9) 0.0172(3) Uani d . . . 1.0 . .
H H20 0.121811 0.400093 0.18428 0.021 Uiso calc U . R 1.0 . .
C C21 0.37578(14) 0.25393(12) 0.33492(10) 0.0177(3) Uani d . . . 1.0 . .
C C22 0.31712(16) 0.19653(12) 0.36996(11) 0.0198(4) Uani d . . . 1.0 . .
H H22 0.347891 0.169835 0.420243 0.024 Uiso calc U . R 1.0 . .
C C23 0.21060(16) 0.17909(12) 0.31960(12) 0.0213(4) Uani d . . . 1.0 . .
H H23 0.152451 0.139074 0.328424 0.026 Uiso calc U . R 1.0 . .
C C24 0.20118(15) 0.22804(13) 0.25361(11) 0.0211(4) Uani d . . . 1.0 . .
H H24 0.135511 0.227196 0.207981 0.025 Uiso calc U . R 1.0 . .
C C25 0.30168(15) 0.27408(12) 0.26225(10) 0.0185(4) Uani d . . . 1.0 . .
H H25 0.320639 0.309944 0.223583 0.022 Uiso calc U . R 1.0 . .
C C26 0.48453(16) 0.29624(14) 0.36625(12) 0.0240(4) Uani d . . . 1.0 . .
H H26 0.510912 0.333216 0.33473 0.029 Uiso calc U . R 1.0 . .
C C29 0.30468(14) 0.50598(12) 0.29155(9) 0.0156(3) Uani d . . . 1.0 . .
H H29 0.284415 0.477881 0.24461 0.019 Uiso calc U . R 1.0 . .
C C30 0.34613(15) 0.59306(13) 0.29841(10) 0.0192(4) Uani d . . . 1.0 . .
H H30 0.353612 0.623886 0.256727 0.023 Uiso calc U . R 1.0 . .
C C31 0.37679(15) 0.63529(13) 0.36643(10) 0.0197(4) Uani d . . . 1.0 . .
C C32 0.36396(14) 0.58716(12) 0.42592(10) 0.0170(3) Uani d . . . 1.0 . .
H H32 0.383893 0.614214 0.473246 0.02 Uiso calc U . R 1.0 . .
C C33 0.32219(13) 0.50006(11) 0.41577(9) 0.0127(3) Uani d . . . 1.0 . .
C C34 0.30662(13) 0.44382(11) 0.47500(9) 0.0127(3) Uani d . . . 1.0 . .
C C36 0.23702(15) 0.30799(12) 0.50310(10) 0.0165(3) Uani d . . . 1.0 . .
H H36 0.200398 0.251954 0.487589 0.02 Uiso calc U . R 1.0 . .
C C37 0.26865(16) 0.33009(12) 0.57668(10) 0.0193(4) Uani d . . . 1.0 . .
H H37 0.253317 0.289692 0.610826 0.023 Uiso calc U . R 1.0 . .
C C38 0.32303(15) 0.41155(12) 0.60101(9) 0.0167(3) Uani d . . . 1.0 . .
C C39 0.34087(14) 0.46932(12) 0.54883(9) 0.0151(3) Uani d . . . 1.0 . .
H H39 0.376292 0.526049 0.563291 0.018 Uiso calc U . R 1.0 . .
C C40 0.4216(2) 0.73005(15) 0.37654(12) 0.0329(5) Uani d . . . 1.0 . .
H H40A 0.363561 0.773033 0.380086 0.039 Uiso calc U P R 0.696(16) A 1
H H40B 0.485742 0.734506 0.42204 0.039 Uiso calc U P R 0.696(16) A 1
H H40C 0.393464 0.761624 0.412692 0.039 Uiso calc U P R 0.304(16) A 2
H H40D 0.503624 0.727641 0.396947 0.039 Uiso calc U P R 0.304(16) A 2
C C42 0.36400(17) 0.43319(13) 0.68208(10) 0.0223(4) Uani d . . . 1.0 . .
H H42A 0.30161 0.429217 0.702622 0.027 Uiso calc U . R 1.0 . .
H H42B 0.421346 0.388732 0.708068 0.027 Uiso calc U . R 1.0 . .
S S1S 0.63895(4) 0.94452(3) 0.39431(2) 0.01717(9) Uani d . . . 1.0 . .
F F6S 0.60658(11) 1.08697(9) 0.46626(6) 0.0320(3) Uani d . . . 1.0 . .
F F7S 0.45805(11) 1.01365(10) 0.40981(8) 0.0389(3) Uani d . . . 1.0 . .
F F8S 0.53770(11) 1.09627(8) 0.34852(6) 0.0305(3) Uani d . . . 1.0 . .
O O2S 0.64871(14) 0.88803(10) 0.45692(8) 0.0329(4) Uani d . . . 1.0 . .
O O3S 0.56799(12) 0.90801(9) 0.32426(7) 0.0234(3) Uani d . . . 1.0 . .
O O4S 0.73946(11) 0.98487(11) 0.38959(8) 0.0282(3) Uani d . . . 1.0 . .
C C5S 0.55596(16) 1.04008(14) 0.40598(10) 0.0212(4) Uani d . . . 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N35 . 2.0806(14) ?
Ru1 N28 . 2.0874(14) ?
Ru1 C25 . 2.1718(17) ?
Ru1 C21 . 2.1820(17) ?
Ru1 C22 . 2.1987(17) ?
Ru1 C24 . 2.1995(18) ?
Ru1 C23 . 2.2336(18) ?
Ru1 P2 . 2.3257(4) ?
P2 C3 . 1.8299(17) ?
P2 C9 . 1.8318(17) ?
P2 C15 . 1.8366(17) ?
O27 C26 . 1.207(3) ?
O41 C40 . 1.456(4) ?
O41 H41 . 0.88(6) ?
O41' C40 . 1.383(7) ?
O41' H41' . 0.55(16) ?
O43 C42 . 1.408(2) ?
O43 H43 . 0.76(3) ?
N28 C29 . 1.347(2) ?
N28 C33 . 1.363(2) ?
N35 C36 . 1.351(2) ?
N35 C34 . 1.356(2) ?
C3 C4 . 1.397(2) ?
C3 C8 . 1.400(2) ?
C4 C5 . 1.392(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.388(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.386(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.391(3) ?
C7 H7 . 0.95 ?
C8 H8 . 0.95 ?
C9 C14 . 1.397(2) ?
C9 C10 . 1.400(2) ?
C10 C11 . 1.393(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.388(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.388(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.389(2) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C20 . 1.395(2) ?
C15 C16 . 1.395(2) ?
C16 C17 . 1.389(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.389(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.383(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.393(2) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C22 . 1.428(3) ?
C21 C25 . 1.445(3) ?
C21 C26 . 1.460(3) ?
C22 C23 . 1.415(3) ?
C22 H22 . 1.0 ?
C23 C24 . 1.429(3) ?
C23 H23 . 1.0 ?
C24 C25 . 1.407(3) ?
C24 H24 . 1.0 ?
C25 H25 . 1.0 ?
C26 H26 . 0.95 ?
C29 C30 . 1.380(3) ?
C29 H29 . 0.95 ?
C30 C31 . 1.386(3) ?
C30 H30 . 0.95 ?
C31 C32 . 1.396(2) ?
C31 C40 . 1.500(3) ?
C32 C33 . 1.382(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.470(2) ?
C34 C39 . 1.395(2) ?
C36 C37 . 1.379(2) ?
C36 H36 . 0.95 ?
C37 C38 . 1.393(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.387(2) ?
C38 C42 . 1.510(2) ?
C39 H39 . 0.95 ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C40 H40C . 0.99 ?
C40 H40D . 0.99 ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
S1S O2S . 1.4349(15) ?
S1S O4S . 1.4352(15) ?
S1S O3S . 1.4638(14) ?
S1S C5S . 1.816(2) ?
F6S C5S . 1.327(2) ?
F7S C5S . 1.325(2) ?
F8S C5S . 1.340(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N35 Ru1 N28 . . 76.94(6) ?
N35 Ru1 C25 . . 147.42(6) ?
N28 Ru1 C25 . . 98.19(6) ?
N35 Ru1 C21 . . 109.44(6) ?
N28 Ru1 C21 . . 99.19(6) ?
C25 Ru1 C21 . . 38.77(7) ?
N35 Ru1 C22 . . 94.75(6) ?
N28 Ru1 C22 . . 131.25(6) ?
C25 Ru1 C22 . . 63.97(7) ?
C21 Ru1 C22 . . 38.03(7) ?
N35 Ru1 C24 . . 152.86(7) ?
N28 Ru1 C24 . . 129.03(7) ?
C25 Ru1 C24 . . 37.55(7) ?
C21 Ru1 C24 . . 63.41(7) ?
C22 Ru1 C24 . . 63.04(7) ?
N35 Ru1 C23 . . 115.27(7) ?
N28 Ru1 C23 . . 160.38(6) ?
C25 Ru1 C23 . . 63.06(7) ?
C21 Ru1 C23 . . 62.88(7) ?
C22 Ru1 C23 . . 37.22(7) ?
C24 Ru1 C23 . . 37.60(7) ?
N35 Ru1 P2 . . 89.85(4) ?
N28 Ru1 P2 . . 89.10(4) ?
C25 Ru1 P2 . . 122.52(5) ?
C21 Ru1 P2 . . 160.24(5) ?
C22 Ru1 P2 . . 139.39(5) ?
C24 Ru1 P2 . . 97.46(5) ?
C23 Ru1 P2 . . 105.58(5) ?
C3 P2 C9 . . 103.83(8) ?
C3 P2 C15 . . 104.96(8) ?
C9 P2 C15 . . 100.85(8) ?
C3 P2 Ru1 . . 117.75(6) ?
C9 P2 Ru1 . . 111.63(5) ?
C15 P2 Ru1 . . 115.85(6) ?
C40 O41 H41 . . 109.5 ?
C40 O41' H41' . . 109.5 ?
C42 O43 H43 . . 109.5 ?
C29 N28 C33 . . 117.92(15) ?
C29 N28 Ru1 . . 125.30(12) ?
C33 N28 Ru1 . . 116.77(11) ?
C36 N35 C34 . . 118.24(15) ?
C36 N35 Ru1 . . 124.26(12) ?
C34 N35 Ru1 . . 117.10(11) ?
C4 C3 C8 . . 118.32(16) ?
C4 C3 P2 . . 118.96(13) ?
C8 C3 P2 . . 122.67(13) ?
C5 C4 C3 . . 120.99(17) ?
C5 C4 H4 . . 119.5 ?
C3 C4 H4 . . 119.5 ?
C6 C5 C4 . . 119.99(18) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C7 C6 C5 . . 119.67(17) ?
C7 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
C6 C7 C8 . . 120.45(18) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C7 C8 C3 . . 120.55(17) ?
C7 C8 H8 . . 119.7 ?
C3 C8 H8 . . 119.7 ?
C14 C9 C10 . . 118.65(16) ?
C14 C9 P2 . . 119.86(13) ?
C10 C9 P2 . . 120.86(13) ?
C11 C10 C9 . . 120.36(17) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C12 C11 C10 . . 120.34(17) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C13 C12 C11 . . 119.68(17) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C12 C13 C14 . . 120.20(17) ?
C12 C13 H13 . . 119.9 ?
C14 C13 H13 . . 119.9 ?
C13 C14 C9 . . 120.73(16) ?
C13 C14 H14 . . 119.6 ?
C9 C14 H14 . . 119.6 ?
C20 C15 C16 . . 118.65(16) ?
C20 C15 P2 . . 118.71(13) ?
C16 C15 P2 . . 122.32(13) ?
C17 C16 C15 . . 120.28(17) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C18 C17 C16 . . 120.62(18) ?
C18 C17 H17 . . 119.7 ?
C16 C17 H17 . . 119.7 ?
C19 C18 C17 . . 119.57(17) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C18 C19 C20 . . 119.98(17) ?
C18 C19 H19 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C19 C20 C15 . . 120.87(17) ?
C19 C20 H20 . . 119.6 ?
C15 C20 H20 . . 119.6 ?
C22 C21 C25 . . 107.41(16) ?
C22 C21 C26 . . 128.70(18) ?
C25 C21 C26 . . 123.48(18) ?
C22 C21 Ru1 . . 71.62(10) ?
C25 C21 Ru1 . . 70.23(10) ?
C26 C21 Ru1 . . 117.74(12) ?
C23 C22 C21 . . 108.29(17) ?
C23 C22 Ru1 . . 72.73(10) ?
C21 C22 Ru1 . . 70.35(10) ?
C23 C22 H22 . . 125.8 ?
C21 C22 H22 . . 125.8 ?
Ru1 C22 H22 . . 125.8 ?
C22 C23 C24 . . 107.92(16) ?
C22 C23 Ru1 . . 70.05(10) ?
C24 C23 Ru1 . . 69.91(10) ?
C22 C23 H23 . . 126.0 ?
C24 C23 H23 . . 126.0 ?
Ru1 C23 H23 . . 126.0 ?
C25 C24 C23 . . 108.67(16) ?
C25 C24 Ru1 . . 70.15(10) ?
C23 C24 Ru1 . . 72.49(10) ?
C25 C24 H24 . . 125.6 ?
C23 C24 H24 . . 125.6 ?
Ru1 C24 H24 . . 125.6 ?
C24 C25 C21 . . 107.67(16) ?
C24 C25 Ru1 . . 72.29(10) ?
C21 C25 Ru1 . . 71.00(10) ?
C24 C25 H25 . . 126.1 ?
C21 C25 H25 . . 126.1 ?
Ru1 C25 H25 . . 126.1 ?
O27 C26 C21 . . 125.2(2) ?
O27 C26 H26 . . 117.4 ?
C21 C26 H26 . . 117.4 ?
N28 C29 C30 . . 122.78(16) ?
N28 C29 H29 . . 118.6 ?
C30 C29 H29 . . 118.6 ?
C29 C30 C31 . . 119.66(17) ?
C29 C30 H30 . . 120.2 ?
C31 C30 H30 . . 120.2 ?
C30 C31 C32 . . 117.95(17) ?
C30 C31 C40 . . 121.62(17) ?
C32 C31 C40 . . 120.43(17) ?
C33 C32 C31 . . 119.83(16) ?
C33 C32 H32 . . 120.1 ?
C31 C32 H32 . . 120.1 ?
N28 C33 C32 . . 121.86(15) ?
N28 C33 C34 . . 114.32(15) ?
C32 C33 C34 . . 123.82(15) ?
N35 C34 C39 . . 121.82(15) ?
N35 C34 C33 . . 114.37(14) ?
C39 C34 C33 . . 123.81(15) ?
N35 C36 C37 . . 122.27(16) ?
N35 C36 H36 . . 118.9 ?
C37 C36 H36 . . 118.9 ?
C36 C37 C38 . . 120.09(16) ?
C36 C37 H37 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
C39 C38 C37 . . 117.80(16) ?
C39 C38 C42 . . 122.06(16) ?
C37 C38 C42 . . 120.10(16) ?
C38 C39 C34 . . 119.74(16) ?
C38 C39 H39 . . 120.1 ?
C34 C39 H39 . . 120.1 ?
O41' C40 C31 . . 113.0(3) ?
O41 C40 C31 . . 106.7(2) ?
O41 C40 H40A . . 110.4 ?
C31 C40 H40A . . 110.4 ?
O41 C40 H40B . . 110.4 ?
C31 C40 H40B . . 110.4 ?
H40A C40 H40B . . 108.6 ?
O41' C40 H40C . . 109.0 ?
C31 C40 H40C . . 109.0 ?
O41' C40 H40D . . 109.0 ?
C31 C40 H40D . . 109.0 ?
H40C C40 H40D . . 107.8 ?
O43 C42 C38 . . 109.65(15) ?
O43 C42 H42A . . 109.7 ?
C38 C42 H42A . . 109.7 ?
O43 C42 H42B . . 109.7 ?
C38 C42 H42B . . 109.7 ?
H42A C42 H42B . . 108.2 ?
O2S S1S O4S . . 116.73(10) ?
O2S S1S O3S . . 114.79(9) ?
O4S S1S O3S . . 113.37(8) ?
O2S S1S C5S . . 104.48(9) ?
O4S S1S C5S . . 104.18(9) ?
O3S S1S C5S . . 100.77(9) ?
F7S C5S F6S . . 108.08(16) ?
F7S C5S F8S . . 107.80(16) ?
F6S C5S F8S . . 107.67(16) ?
F7S C5S S1S . . 111.51(14) ?
F6S C5S S1S . . 111.90(13) ?
F8S C5S S1S . . 109.71(13) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 P2 C3 C4 . . . . -146.53(14) ?
C15 P2 C3 C4 . . . . 108.01(15) ?
Ru1 P2 C3 C4 . . . . -22.57(16) ?
C9 P2 C3 C8 . . . . 35.92(16) ?
C15 P2 C3 C8 . . . . -69.54(16) ?
Ru1 P2 C3 C8 . . . . 159.87(12) ?
C8 C3 C4 C5 . . . . 1.2(3) ?
P2 C3 C4 C5 . . . . -176.46(15) ?
C3 C4 C5 C6 . . . . -0.7(3) ?
C4 C5 C6 C7 . . . . 0.0(3) ?
C5 C6 C7 C8 . . . . 0.2(3) ?
C6 C7 C8 C3 . . . . 0.3(3) ?
C4 C3 C8 C7 . . . . -1.0(3) ?
P2 C3 C8 C7 . . . . 176.59(14) ?
C3 P2 C9 C14 . . . . -145.19(14) ?
C15 P2 C9 C14 . . . . -36.65(15) ?
Ru1 P2 C9 C14 . . . . 86.97(14) ?
C3 P2 C9 C10 . . . . 44.03(15) ?
C15 P2 C9 C10 . . . . 152.56(14) ?
Ru1 P2 C9 C10 . . . . -83.82(14) ?
C14 C9 C10 C11 . . . . 0.6(3) ?
P2 C9 C10 C11 . . . . 171.49(14) ?
C9 C10 C11 C12 . . . . -1.8(3) ?
C10 C11 C12 C13 . . . . 1.1(3) ?
C11 C12 C13 C14 . . . . 0.8(3) ?
C12 C13 C14 C9 . . . . -2.0(3) ?
C10 C9 C14 C13 . . . . 1.3(3) ?
P2 C9 C14 C13 . . . . -169.69(14) ?
C3 P2 C15 C20 . . . . -155.38(14) ?
C9 P2 C15 C20 . . . . 96.98(15) ?
Ru1 P2 C15 C20 . . . . -23.69(16) ?
C3 P2 C15 C16 . . . . 31.24(17) ?
C9 P2 C15 C16 . . . . -76.41(16) ?
Ru1 P2 C15 C16 . . . . 162.93(13) ?
C20 C15 C16 C17 . . . . -1.2(3) ?
P2 C15 C16 C17 . . . . 172.17(15) ?
C15 C16 C17 C18 . . . . -0.1(3) ?
C16 C17 C18 C19 . . . . 1.1(3) ?
C17 C18 C19 C20 . . . . -0.8(3) ?
C18 C19 C20 C15 . . . . -0.5(3) ?
C16 C15 C20 C19 . . . . 1.5(3) ?
P2 C15 C20 C19 . . . . -172.14(14) ?
C25 C21 C22 C23 . . . . 1.8(2) ?
C26 C21 C22 C23 . . . . 174.49(17) ?
Ru1 C21 C22 C23 . . . . 63.26(12) ?
C25 C21 C22 Ru1 . . . . -61.47(12) ?
C26 C21 C22 Ru1 . . . . 111.24(19) ?
C21 C22 C23 C24 . . . . -1.8(2) ?
Ru1 C22 C23 C24 . . . . 59.90(12) ?
C21 C22 C23 Ru1 . . . . -61.73(12) ?
C22 C23 C24 C25 . . . . 1.2(2) ?
Ru1 C23 C24 C25 . . . . 61.16(12) ?
C22 C23 C24 Ru1 . . . . -59.99(12) ?
C23 C24 C25 C21 . . . . -0.1(2) ?
Ru1 C24 C25 C21 . . . . 62.59(12) ?
C23 C24 C25 Ru1 . . . . -62.64(13) ?
C22 C21 C25 C24 . . . . -1.07(19) ?
C26 C21 C25 C24 . . . . -174.24(17) ?
Ru1 C21 C25 C24 . . . . -63.43(12) ?
C22 C21 C25 Ru1 . . . . 62.36(12) ?
C26 C21 C25 Ru1 . . . . -110.81(17) ?
C22 C21 C26 O27 . . . . 0.5(3) ?
C25 C21 C26 O27 . . . . 172.19(18) ?
Ru1 C21 C26 O27 . . . . 88.5(2) ?
C33 N28 C29 C30 . . . . -0.6(2) ?
Ru1 N28 C29 C30 . . . . -179.57(13) ?
N28 C29 C30 C31 . . . . 0.3(3) ?
C29 C30 C31 C32 . . . . -0.1(3) ?
C29 C30 C31 C40 . . . . -179.61(19) ?
C30 C31 C32 C33 . . . . 0.3(3) ?
C40 C31 C32 C33 . . . . 179.74(18) ?
C29 N28 C33 C32 . . . . 0.7(2) ?
Ru1 N28 C33 C32 . . . . 179.79(13) ?
C29 N28 C33 C34 . . . . -179.27(14) ?
Ru1 N28 C33 C34 . . . . -0.23(18) ?
C31 C32 C33 N28 . . . . -0.6(3) ?
C31 C32 C33 C34 . . . . 179.44(16) ?
C36 N35 C34 C39 . . . . 1.7(2) ?
Ru1 N35 C34 C39 . . . . -171.44(13) ?
C36 N35 C34 C33 . . . . -178.88(15) ?
Ru1 N35 C34 C33 . . . . 8.02(18) ?
N28 C33 C34 N35 . . . . -5.0(2) ?
C32 C33 C34 N35 . . . . 174.96(16) ?
N28 C33 C34 C39 . . . . 174.42(15) ?
C32 C33 C34 C39 . . . . -5.6(3) ?
C34 N35 C36 C37 . . . . -1.3(3) ?
Ru1 N35 C36 C37 . . . . 171.25(14) ?
N35 C36 C37 C38 . . . . -0.4(3) ?
C36 C37 C38 C39 . . . . 1.7(3) ?
C36 C37 C38 C42 . . . . -176.20(18) ?
C37 C38 C39 C34 . . . . -1.3(3) ?
C42 C38 C39 C34 . . . . 176.50(17) ?
N35 C34 C39 C38 . . . . -0.3(3) ?
C33 C34 C39 C38 . . . . -179.73(16) ?
C30 C31 C40 O41' . . . . 21.8(11) ?
C32 C31 C40 O41' . . . . -157.7(11) ?
C30 C31 C40 O41 . . . . -17.2(4) ?
C32 C31 C40 O41 . . . . 163.3(4) ?
C39 C38 C42 O43 . . . . 6.1(3) ?
C37 C38 C42 O43 . . . . -176.15(17) ?
O2S S1S C5S F7S . . . . -58.27(16) ?
O4S S1S C5S F7S . . . . 178.75(13) ?
O3S S1S C5S F7S . . . . 61.07(15) ?
O2S S1S C5S F6S . . . . 62.93(16) ?
O4S S1S C5S F6S . . . . -60.05(15) ?
O3S S1S C5S F6S . . . . -177.73(14) ?
O2S S1S C5S F8S . . . . -177.63(14) ?
O4S S1S C5S F8S . . . . 59.39(15) ?
O3S S1S C5S F8S . . . . -58.29(15) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RT150
_database_code_depnum_ccdc_archive 'CCDC 2042408'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H32 N2 O P Ru, C F3 O3 S, C H2 Cl2 '
_chemical_formula_sum            'C38 H34 Cl2 F3 N2 O4 P Ru S'
_chemical_formula_iupac          ?
_chemical_formula_weight         874.67

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.807(8)
_cell_length_b                   11.451(8)
_cell_length_c                   16.422(12)
_cell_angle_alpha                74.05(2)
_cell_angle_beta                 72.092(18)
_cell_angle_gamma                77.223(17)
_cell_volume                     1838.(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9545
_cell_measurement_theta_min      2.9214
_cell_measurement_theta_max      28.3137
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888

_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            114983
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             9079
_reflns_number_gt                7860
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0727
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_number_reflns         9079
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0059P)²+3.9216P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.20462(2) 0.96474(2) 0.22286(2) 0.01516(5) Uani d . . . 1.0 . .
P P9 0.28450(5) 0.89620(5) 0.34676(3) 0.01355(10) Uani d . . . 1.0 . .
O O8 0.11484(19) 1.0761(2) -0.00427(12) 0.0375(5) Uani d . . . 1.0 . .
N N28 0.35904(18) 1.07111(16) 0.16438(12) 0.0163(4) Uani d . . . 1.0 . .
N N39 0.35718(17) 0.84748(16) 0.15897(11) 0.0150(3) Uani d . . . 1.0 . .
C C2 0.0511(2) 1.0503(2) 0.15186(15) 0.0228(5) Uani d . . . 1.0 . .
C C3 0.0469(2) 0.9218(2) 0.18221(16) 0.0230(5) Uani d . . . 1.0 . .
H H3 0.058632 0.863083 0.144273 0.028 Uiso calc U . R 1.0 . .
C C4 0.0152(2) 0.8923(2) 0.27459(16) 0.0232(5) Uani d . . . 1.0 . .
H H4 0.000442 0.809593 0.313354 0.028 Uiso calc U . R 1.0 . .
C C5 0.0019(2) 1.0028(2) 0.30321(16) 0.0234(5) Uani d . . . 1.0 . .
H H5 -0.023868 1.010394 0.365678 0.028 Uiso calc U . R 1.0 . .
C C6 0.0256(2) 1.1011(2) 0.22814(17) 0.0248(5) Uani d . . . 1.0 . .
H H6 0.017938 1.189671 0.228234 0.03 Uiso calc U . R 1.0 . .
C C7 0.0848(3) 1.1197(3) 0.06023(18) 0.0310(6) Uani d . . . 1.0 . .
H H7 0.082985 1.205661 0.050523 0.037 Uiso calc U . R 1.0 . .
C C10 0.2672(2) 1.01137(19) 0.40984(14) 0.0159(4) Uani d . . . 1.0 . .
C C11 0.1818(2) 1.1215(2) 0.39758(15) 0.0202(4) Uani d . . . 1.0 . .
H H11 0.134801 1.138885 0.354267 0.024 Uiso calc U . R 1.0 . .
C C12 0.1646(2) 1.2066(2) 0.44863(17) 0.0251(5) Uani d . . . 1.0 . .
H H12 0.106784 1.281782 0.439466 0.03 Uiso calc U . R 1.0 . .
C C13 0.2316(2) 1.1816(2) 0.51220(16) 0.0247(5) Uani d . . . 1.0 . .
H H13 0.218116 1.238477 0.547848 0.03 Uiso calc U . R 1.0 . .
C C14 0.3190(2) 1.0730(2) 0.52400(16) 0.0254(5) Uani d . . . 1.0 . .
H H14 0.366229 1.05646 0.56705 0.03 Uiso calc U . R 1.0 . .
C C15 0.3373(2) 0.9887(2) 0.47323(15) 0.0212(5) Uani d . . . 1.0 . .
H H15 0.397727 0.915107 0.481344 0.025 Uiso calc U . R 1.0 . .
C C16 0.4617(2) 0.8392(2) 0.32534(14) 0.0158(4) Uani d . . . 1.0 . .
C C17 0.5516(2) 0.9231(2) 0.29254(14) 0.0174(4) Uani d . . . 1.0 . .
H H17 0.520338 1.008469 0.287008 0.021 Uiso calc U . R 1.0 . .
C C18 0.6860(2) 0.8827(2) 0.26800(15) 0.0216(5) Uani d . . . 1.0 . .
H H18 0.745962 0.940542 0.245188 0.026 Uiso calc U . R 1.0 . .
C C19 0.7329(2) 0.7577(2) 0.27681(16) 0.0243(5) Uani d . . . 1.0 . .
H H19 0.824744 0.730135 0.259963 0.029 Uiso calc U . R 1.0 . .
C C20 0.6450(2) 0.6734(2) 0.31029(16) 0.0252(5) Uani d . . . 1.0 . .
H H20 0.676992 0.587979 0.316845 0.03 Uiso calc U . R 1.0 . .
C C21 0.5100(2) 0.7134(2) 0.33431(15) 0.0209(4) Uani d . . . 1.0 . .
H H21 0.450446 0.655271 0.356869 0.025 Uiso calc U . R 1.0 . .
C C22 0.2149(2) 0.76545(19) 0.42822(14) 0.0167(4) Uani d . . . 1.0 . .
C C23 0.1917(2) 0.6719(2) 0.39742(16) 0.0211(4) Uani d . . . 1.0 . .
H H23 0.202004 0.681978 0.336424 0.025 Uiso calc U . R 1.0 . .
C C24 0.1535(2) 0.5640(2) 0.45560(17) 0.0270(5) Uani d . . . 1.0 . .
H H24 0.137985 0.501144 0.433997 0.032 Uiso calc U . R 1.0 . .
C C25 0.1381(2) 0.5480(2) 0.54459(18) 0.0300(6) Uani d . . . 1.0 . .
H H25 0.1131 0.473943 0.584014 0.036 Uiso calc U . R 1.0 . .
C C26 0.1593(3) 0.6405(2) 0.57583(16) 0.0291(5) Uani d . . . 1.0 . .
H H26 0.147996 0.630057 0.636987 0.035 Uiso calc U . R 1.0 . .
C C27 0.1972(2) 0.7490(2) 0.51835(15) 0.0228(5) Uani d . . . 1.0 . .
H H27 0.211041 0.811968 0.54059 0.027 Uiso calc U . R 1.0 . .
C C29 0.3534(2) 1.1892(2) 0.16789(15) 0.0197(4) Uani d . . . 1.0 . .
H H29 0.272337 1.231212 0.19627 0.024 Uiso calc U . R 1.0 . .
C C30 0.4610(2) 1.2507(2) 0.13182(15) 0.0218(5) Uani d . . . 1.0 . .
H H30 0.452392 1.333446 0.135844 0.026 Uiso calc U . R 1.0 . .
C C31 0.5824(2) 1.1926(2) 0.08946(15) 0.0205(4) Uani d . . . 1.0 . .
C C32 0.5873(2) 1.0728(2) 0.08387(14) 0.0185(4) Uani d . . . 1.0 . .
H H32 0.666849 1.030313 0.054073 0.022 Uiso calc U . R 1.0 . .
C C33 0.4758(2) 1.01417(19) 0.12178(14) 0.0156(4) Uani d . . . 1.0 . .
C C34 0.4762(2) 0.88598(19) 0.12129(14) 0.0153(4) Uani d . . . 1.0 . .
C C35 0.5878(2) 0.8090(2) 0.08649(14) 0.0178(4) Uani d . . . 1.0 . .
H H35 0.670046 0.838318 0.06225 0.021 Uiso calc U . R 1.0 . .
C C36 0.5792(2) 0.6892(2) 0.08712(14) 0.0185(4) Uani d . . . 1.0 . .
C C37 0.4549(2) 0.6526(2) 0.12257(15) 0.0195(4) Uani d . . . 1.0 . .
H H37 0.443805 0.572734 0.122306 0.023 Uiso calc U . R 1.0 . .
C C38 0.3481(2) 0.7317(2) 0.15796(14) 0.0181(4) Uani d . . . 1.0 . .
H H38 0.264987 0.704 0.182547 0.022 Uiso calc U . R 1.0 . .
C C40 0.7035(2) 1.2551(2) 0.05247(17) 0.0269(5) Uani d . . . 1.0 . .
H H40A 0.776822 1.20031 0.023449 0.04 Uiso calc U . R 1.0 . .
H H40B 0.726336 1.274245 0.100175 0.04 Uiso calc U . R 1.0 . .
H H40C 0.685911 1.331185 0.009769 0.04 Uiso calc U . R 1.0 . .
C C41 0.6973(2) 0.6023(2) 0.05122(17) 0.0247(5) Uani d . . . 1.0 . .
H H41A 0.687002 0.58381 -0.000977 0.037 Uiso calc U . R 1.0 . .
H H41B 0.704993 0.526071 0.095896 0.037 Uiso calc U . R 1.0 . .
H H41C 0.776685 0.640365 0.035377 0.037 Uiso calc U . R 1.0 . .
S S1S 0.11496(5) 0.49195(5) 0.20843(4) 0.01778(11) Uani d . . . 1.0 . .
F F6S 0.00072(19) 0.63057(18) 0.08760(12) 0.0507(5) Uani d . . . 1.0 . .
F F7S -0.12423(14) 0.51716(16) 0.19346(10) 0.0329(3) Uani d . . . 1.0 . .
F F8S 0.02380(16) 0.43669(19) 0.09487(12) 0.0448(5) Uani d . . . 1.0 . .
O O2S 0.24063(16) 0.49781(16) 0.14336(11) 0.0249(4) Uani d . . . 1.0 . .
O O3S 0.07116(18) 0.59079(17) 0.25429(12) 0.0292(4) Uani d . . . 1.0 . .
O O4S 0.09572(18) 0.37102(16) 0.26206(12) 0.0312(4) Uani d . . . 1.0 . .
C C5S -0.0011(2) 0.5209(2) 0.14245(16) 0.0249(5) Uani d . . . 1.0 . .
C C1' 0.4845(9) 0.3329(11) 0.3404(5) 0.077(3) Uani d . P . 0.545(3) A 1
H H1'A 0.464195 0.409322 0.297577 0.093 Uiso calc U P R 0.545(3) A 1
H H1'B 0.415928 0.281046 0.352452 0.093 Uiso calc U P R 0.545(3) A 1
Cl Cl2' 0.6403(4) 0.2535(5) 0.2942(2) 0.1050(15) Uani d . P . 0.545(3) A 1
Cl Cl3' 0.48085(14) 0.36934(13) 0.43710(11) 0.0457(5) Uani d . P . 0.545(3) A 1
C C1R 0.5250(9) 0.2713(7) 0.3512(6) 0.0421(19) Uani d . P . 0.455(3) A 2
H H1RA 0.459208 0.221038 0.354638 0.051 Uiso calc U P R 0.455(3) A 2
H H1RB 0.524171 0.270342 0.411881 0.051 Uiso calc U P R 0.455(3) A 2
Cl Cl2R 0.6821(2) 0.2076(2) 0.29641(18) 0.0346(5) Uani d . P . 0.455(3) A 2
Cl Cl3R 0.4830(2) 0.42205(16) 0.29638(14) 0.0536(6) Uani d . P . 0.455(3) A 2


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N39 . 2.086(2) ?
Ru1 N28 . 2.112(2) ?
Ru1 C6 . 2.196(3) ?
Ru1 C3 . 2.201(3) ?
Ru1 C5 . 2.202(3) ?
Ru1 C4 . 2.212(3) ?
Ru1 C2 . 2.217(3) ?
Ru1 P9 . 2.3248(15) ?
P9 C10 . 1.836(2) ?
P9 C16 . 1.837(2) ?
P9 C22 . 1.837(2) ?
O8 C7 . 1.218(3) ?
N28 C29 . 1.356(3) ?
N28 C33 . 1.361(3) ?
N39 C38 . 1.356(3) ?
N39 C34 . 1.358(3) ?
C2 C3 . 1.424(4) ?
C2 C6 . 1.449(4) ?
C2 C7 . 1.470(4) ?
C3 C4 . 1.408(4) ?
C3 H3 . 1.0 ?
C4 C5 . 1.431(4) ?
C4 H4 . 1.0 ?
C5 C6 . 1.422(4) ?
C5 H5 . 1.0 ?
C6 H6 . 1.0 ?
C7 H7 . 0.95 ?
C10 C11 . 1.394(3) ?
C10 C15 . 1.405(3) ?
C11 C12 . 1.401(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.380(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.392(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.386(3) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.401(3) ?
C16 C21 . 1.402(3) ?
C17 C18 . 1.390(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.392(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.390(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.394(3) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 C27 . 1.397(3) ?
C22 C23 . 1.401(3) ?
C23 C24 . 1.394(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.383(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.385(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.394(3) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C29 C30 . 1.381(3) ?
C29 H29 . 0.95 ?
C30 C31 . 1.398(3) ?
C30 H30 . 0.95 ?
C31 C32 . 1.389(3) ?
C31 C40 . 1.509(3) ?
C32 C33 . 1.398(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.469(3) ?
C34 C35 . 1.393(3) ?
C35 C36 . 1.392(3) ?
C35 H35 . 0.95 ?
C36 C37 . 1.398(3) ?
C36 C41 . 1.505(3) ?
C37 C38 . 1.380(3) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
S1S O4S . 1.443(2) ?
S1S O3S . 1.4436(19) ?
S1S O2S . 1.4489(19) ?
S1S C5S . 1.820(3) ?
F6S C5S . 1.329(3) ?
F7S C5S . 1.339(3) ?
F8S C5S . 1.335(3) ?
C1' Cl3' . 1.737(10) ?
C1' Cl2' . 1.776(12) ?
C1' H1'A . 0.99 ?
C1' H1'B . 0.99 ?
C1R Cl3R . 1.745(7) ?
C1R Cl2R . 1.760(8) ?
C1R H1RA . 0.99 ?
C1R H1RB . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N39 Ru1 N28 . . 76.22(9) ?
N39 Ru1 C6 . . 152.04(9) ?
N28 Ru1 C6 . . 104.01(10) ?
N39 Ru1 C3 . . 96.55(9) ?
N28 Ru1 C3 . . 136.57(9) ?
C6 Ru1 C3 . . 63.61(10) ?
N39 Ru1 C5 . . 150.79(8) ?
N28 Ru1 C5 . . 132.99(9) ?
C6 Ru1 C5 . . 37.73(9) ?
C3 Ru1 C5 . . 62.82(10) ?
N39 Ru1 C4 . . 113.35(9) ?
N28 Ru1 C4 . . 167.18(8) ?
C6 Ru1 C4 . . 63.45(10) ?
C3 Ru1 C4 . . 37.21(9) ?
C5 Ru1 C4 . . 37.84(10) ?
N39 Ru1 C2 . . 114.06(9) ?
N28 Ru1 C2 . . 106.10(9) ?
C6 Ru1 C2 . . 38.34(9) ?
C3 Ru1 C2 . . 37.60(10) ?
C5 Ru1 C2 . . 62.98(10) ?
C4 Ru1 C2 . . 62.71(10) ?
N39 Ru1 P9 . . 89.66(7) ?
N28 Ru1 P9 . . 88.24(7) ?
C6 Ru1 P9 . . 118.27(8) ?
C3 Ru1 P9 . . 134.98(7) ?
C5 Ru1 P9 . . 91.64(8) ?
C4 Ru1 P9 . . 99.99(8) ?
C2 Ru1 P9 . . 154.37(6) ?
C10 P9 C16 . . 101.65(10) ?
C10 P9 C22 . . 104.84(11) ?
C16 P9 C22 . . 101.71(10) ?
C10 P9 Ru1 . . 115.95(8) ?
C16 P9 Ru1 . . 115.04(8) ?
C22 P9 Ru1 . . 115.69(8) ?
C29 N28 C33 . . 117.32(19) ?
C29 N28 Ru1 . . 125.98(15) ?
C33 N28 Ru1 . . 116.66(15) ?
C38 N39 C34 . . 117.57(18) ?
C38 N39 Ru1 . . 124.26(15) ?
C34 N39 Ru1 . . 117.99(15) ?
C3 C2 C6 . . 107.5(2) ?
C3 C2 C7 . . 127.3(2) ?
C6 C2 C7 . . 125.1(2) ?
C3 C2 Ru1 . . 70.58(13) ?
C6 C2 Ru1 . . 70.05(13) ?
C7 C2 Ru1 . . 121.28(17) ?
C4 C3 C2 . . 108.9(2) ?
C4 C3 Ru1 . . 71.83(13) ?
C2 C3 Ru1 . . 71.82(13) ?
C4 C3 H3 . . 125.5 ?
C2 C3 H3 . . 125.5 ?
Ru1 C3 H3 . . 125.5 ?
C3 C4 C5 . . 107.8(2) ?
C3 C4 Ru1 . . 70.95(13) ?
C5 C4 Ru1 . . 70.67(13) ?
C3 C4 H4 . . 126.1 ?
C5 C4 H4 . . 126.1 ?
Ru1 C4 H4 . . 126.1 ?
C6 C5 C4 . . 108.7(2) ?
C6 C5 Ru1 . . 70.93(13) ?
C4 C5 Ru1 . . 71.49(13) ?
C6 C5 H5 . . 125.6 ?
C4 C5 H5 . . 125.6 ?
Ru1 C5 H5 . . 125.6 ?
C5 C6 C2 . . 107.0(2) ?
C5 C6 Ru1 . . 71.34(13) ?
C2 C6 Ru1 . . 71.62(13) ?
C5 C6 H6 . . 126.4 ?
C2 C6 H6 . . 126.4 ?
Ru1 C6 H6 . . 126.4 ?
O8 C7 C2 . . 125.4(3) ?
O8 C7 H7 . . 117.3 ?
C2 C7 H7 . . 117.3 ?
C11 C10 C15 . . 118.7(2) ?
C11 C10 P9 . . 120.77(17) ?
C15 C10 P9 . . 120.54(17) ?
C10 C11 C12 . . 120.5(2) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C13 C12 C11 . . 120.1(2) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C12 C13 C14 . . 119.9(2) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C15 C14 C13 . . 120.3(2) ?
C15 C14 H14 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
C14 C15 C10 . . 120.5(2) ?
C14 C15 H15 . . 119.8 ?
C10 C15 H15 . . 119.8 ?
C17 C16 C21 . . 118.7(2) ?
C17 C16 P9 . . 119.59(17) ?
C21 C16 P9 . . 121.49(17) ?
C18 C17 C16 . . 120.7(2) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C17 C18 C19 . . 120.1(2) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C20 C19 C18 . . 119.9(2) ?
C20 C19 H19 . . 120.1 ?
C18 C19 H19 . . 120.1 ?
C19 C20 C21 . . 120.3(2) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C20 C21 C16 . . 120.3(2) ?
C20 C21 H21 . . 119.8 ?
C16 C21 H21 . . 119.8 ?
C27 C22 C23 . . 118.6(2) ?
C27 C22 P9 . . 123.12(18) ?
C23 C22 P9 . . 117.94(17) ?
C24 C23 C22 . . 120.5(2) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C25 C24 C23 . . 120.4(2) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C26 . . 119.5(2) ?
C24 C25 H25 . . 120.2 ?
C26 C25 H25 . . 120.2 ?
C25 C26 C27 . . 120.6(2) ?
C25 C26 H26 . . 119.7 ?
C27 C26 H26 . . 119.7 ?
C26 C27 C22 . . 120.4(2) ?
C26 C27 H27 . . 119.8 ?
C22 C27 H27 . . 119.8 ?
N28 C29 C30 . . 122.6(2) ?
N28 C29 H29 . . 118.7 ?
C30 C29 H29 . . 118.7 ?
C29 C30 C31 . . 120.8(2) ?
C29 C30 H30 . . 119.6 ?
C31 C30 H30 . . 119.6 ?
C32 C31 C30 . . 116.6(2) ?
C32 C31 C40 . . 121.1(2) ?
C30 C31 C40 . . 122.3(2) ?
C31 C32 C33 . . 120.5(2) ?
C31 C32 H32 . . 119.8 ?
C33 C32 H32 . . 119.8 ?
N28 C33 C32 . . 122.2(2) ?
N28 C33 C34 . . 114.76(18) ?
C32 C33 C34 . . 123.0(2) ?
N39 C34 C35 . . 122.2(2) ?
N39 C34 C33 . . 113.94(18) ?
C35 C34 C33 . . 123.86(19) ?
C36 C35 C34 . . 120.2(2) ?
C36 C35 H35 . . 119.9 ?
C34 C35 H35 . . 119.9 ?
C35 C36 C37 . . 116.9(2) ?
C35 C36 C41 . . 122.1(2) ?
C37 C36 C41 . . 121.0(2) ?
C38 C37 C36 . . 120.5(2) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
N39 C38 C37 . . 122.5(2) ?
N39 C38 H38 . . 118.8 ?
C37 C38 H38 . . 118.8 ?
C31 C40 H40A . . 109.5 ?
C31 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C31 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C36 C41 H41A . . 109.5 ?
C36 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C36 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
O4S S1S O3S . . 115.66(12) ?
O4S S1S O2S . . 114.79(11) ?
O3S S1S O2S . . 115.10(11) ?
O4S S1S C5S . . 102.35(12) ?
O3S S1S C5S . . 103.12(12) ?
O2S S1S C5S . . 103.15(12) ?
F6S C5S F8S . . 107.8(2) ?
F6S C5S F7S . . 107.4(2) ?
F8S C5S F7S . . 106.7(2) ?
F6S C5S S1S . . 111.99(18) ?
F8S C5S S1S . . 111.83(18) ?
F7S C5S S1S . . 110.93(17) ?
Cl3' C1' Cl2' . . 111.7(4) ?
Cl3' C1' H1'A . . 109.3 ?
Cl2' C1' H1'A . . 109.3 ?
Cl3' C1' H1'B . . 109.3 ?
Cl2' C1' H1'B . . 109.3 ?
H1'A C1' H1'B . . 107.9 ?
Cl3R C1R Cl2R . . 110.8(5) ?
Cl3R C1R H1RA . . 109.5 ?
Cl2R C1R H1RA . . 109.5 ?
Cl3R C1R H1RB . . 109.5 ?
Cl2R C1R H1RB . . 109.5 ?
H1RA C1R H1RB . . 108.1 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C2 C3 C4 . . . . 2.0(3) ?
C7 C2 C3 C4 . . . . 177.7(2) ?
Ru1 C2 C3 C4 . . . . 62.63(16) ?
C6 C2 C3 Ru1 . . . . -60.61(16) ?
C7 C2 C3 Ru1 . . . . 115.1(2) ?
C2 C3 C4 C5 . . . . -1.2(3) ?
Ru1 C3 C4 C5 . . . . 61.40(15) ?
C2 C3 C4 Ru1 . . . . -62.62(16) ?
C3 C4 C5 C6 . . . . -0.1(3) ?
Ru1 C4 C5 C6 . . . . 61.51(16) ?
C3 C4 C5 Ru1 . . . . -61.58(16) ?
C4 C5 C6 C2 . . . . 1.3(2) ?
Ru1 C5 C6 C2 . . . . 63.17(15) ?
C4 C5 C6 Ru1 . . . . -61.87(16) ?
C3 C2 C6 C5 . . . . -2.0(2) ?
C7 C2 C6 C5 . . . . -177.8(2) ?
Ru1 C2 C6 C5 . . . . -62.98(16) ?
C3 C2 C6 Ru1 . . . . 60.95(16) ?
C7 C2 C6 Ru1 . . . . -114.8(2) ?
C3 C2 C7 O8 . . . . -0.1(4) ?
C6 C2 C7 O8 . . . . 174.8(2) ?
Ru1 C2 C7 O8 . . . . 88.4(3) ?
C16 P9 C10 C11 . . . . 141.77(18) ?
C22 P9 C10 C11 . . . . -112.63(19) ?
Ru1 P9 C10 C11 . . . . 16.2(2) ?
C16 P9 C10 C15 . . . . -40.0(2) ?
C22 P9 C10 C15 . . . . 65.6(2) ?
Ru1 P9 C10 C15 . . . . -165.49(15) ?
C15 C10 C11 C12 . . . . -1.1(3) ?
P9 C10 C11 C12 . . . . 177.17(18) ?
C10 C11 C12 C13 . . . . -0.6(4) ?
C11 C12 C13 C14 . . . . 1.7(4) ?
C12 C13 C14 C15 . . . . -1.1(4) ?
C13 C14 C15 C10 . . . . -0.6(4) ?
C11 C10 C15 C14 . . . . 1.7(3) ?
P9 C10 C15 C14 . . . . -176.61(18) ?
C10 P9 C16 C17 . . . . -48.70(19) ?
C22 P9 C16 C17 . . . . -156.75(17) ?
Ru1 P9 C16 C17 . . . . 77.42(18) ?
C10 P9 C16 C21 . . . . 136.51(19) ?
C22 P9 C16 C21 . . . . 28.5(2) ?
Ru1 P9 C16 C21 . . . . -97.37(18) ?
C21 C16 C17 C18 . . . . 1.0(3) ?
P9 C16 C17 C18 . . . . -173.91(17) ?
C16 C17 C18 C19 . . . . -0.8(3) ?
C17 C18 C19 C20 . . . . -0.1(4) ?
C18 C19 C20 C21 . . . . 0.6(4) ?
C19 C20 C21 C16 . . . . -0.3(4) ?
C17 C16 C21 C20 . . . . -0.5(3) ?
P9 C16 C21 C20 . . . . 174.35(18) ?
C10 P9 C22 C27 . . . . -18.6(2) ?
C16 P9 C22 C27 . . . . 86.9(2) ?
Ru1 P9 C22 C27 . . . . -147.68(17) ?
C10 P9 C22 C23 . . . . 168.24(17) ?
C16 P9 C22 C23 . . . . -86.20(19) ?
Ru1 P9 C22 C23 . . . . 39.21(19) ?
C27 C22 C23 C24 . . . . -0.9(3) ?
P9 C22 C23 C24 . . . . 172.54(18) ?
C22 C23 C24 C25 . . . . 0.0(4) ?
C23 C24 C25 C26 . . . . 0.8(4) ?
C24 C25 C26 C27 . . . . -0.6(4) ?
C25 C26 C27 C22 . . . . -0.3(4) ?
C23 C22 C27 C26 . . . . 1.1(3) ?
P9 C22 C27 C26 . . . . -172.02(18) ?
C33 N28 C29 C30 . . . . -1.3(3) ?
Ru1 N28 C29 C30 . . . . 176.46(17) ?
N28 C29 C30 C31 . . . . 0.0(4) ?
C29 C30 C31 C32 . . . . 1.7(3) ?
C29 C30 C31 C40 . . . . -177.5(2) ?
C30 C31 C32 C33 . . . . -2.0(3) ?
C40 C31 C32 C33 . . . . 177.2(2) ?
C29 N28 C33 C32 . . . . 0.9(3) ?
Ru1 N28 C33 C32 . . . . -177.01(16) ?
C29 N28 C33 C34 . . . . 179.18(19) ?
Ru1 N28 C33 C34 . . . . 1.2(2) ?
C31 C32 C33 N28 . . . . 0.7(3) ?
C31 C32 C33 C34 . . . . -177.4(2) ?
C38 N39 C34 C35 . . . . -3.3(3) ?
Ru1 N39 C34 C35 . . . . 172.11(16) ?
C38 N39 C34 C33 . . . . 177.38(18) ?
Ru1 N39 C34 C33 . . . . -7.3(2) ?
N28 C33 C34 N39 . . . . 3.8(3) ?
C32 C33 C34 N39 . . . . -178.0(2) ?
N28 C33 C34 C35 . . . . -175.5(2) ?
C32 C33 C34 C35 . . . . 2.7(3) ?
N39 C34 C35 C36 . . . . 1.9(3) ?
C33 C34 C35 C36 . . . . -178.8(2) ?
C34 C35 C36 C37 . . . . 0.9(3) ?
C34 C35 C36 C41 . . . . -179.3(2) ?
C35 C36 C37 C38 . . . . -2.4(3) ?
C41 C36 C37 C38 . . . . 177.8(2) ?
C34 N39 C38 C37 . . . . 1.8(3) ?
Ru1 N39 C38 C37 . . . . -173.30(17) ?
C36 C37 C38 N39 . . . . 1.1(3) ?
O4S S1S C5S F6S . . . . 179.69(18) ?
O3S S1S C5S F6S . . . . 59.3(2) ?
O2S S1S C5S F6S . . . . -60.8(2) ?
O4S S1S C5S F8S . . . . -59.2(2) ?
O3S S1S C5S F8S . . . . -179.65(17) ?
O2S S1S C5S F8S . . . . 60.2(2) ?
O4S S1S C5S F7S . . . . 59.7(2) ?
O3S S1S C5S F7S . . . . -60.7(2) ?
O2S S1S C5S F7S . . . . 179.21(17) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RT118
_database_code_depnum_ccdc_archive 'CCDC 2042410'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H30 N2 O P Ru, C F3 O3 S'
_chemical_formula_sum            'C35 H30 F3 N2 O4 P Ru S'
_chemical_formula_iupac          ?
_chemical_formula_weight         763.71

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.995(8)
_cell_length_b                   13.774(9)
_cell_length_c                   18.311(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.75(2)
_cell_angle_gamma                90
_cell_volume                     3154.(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      3.1787
_cell_measurement_theta_max      28.2929
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552

_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            91714
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             7823
_reflns_number_gt                6557
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0606
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         7823
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+3.5531P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.630
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.62984(2) 0.33392(2) 0.33652(2) 0.01057(4) Uani d . . . 1 . .
P P2 0.76096(4) 0.42206(3) 0.30279(3) 0.01151(9) Uani d . . . 1 . .
O O27 0.38122(13) 0.26688(12) 0.40041(9) 0.0283(4) Uani d . . . 1 . .
H H27 0.358588 0.211142 0.406434 0.043 Uiso calc U . R 1 . .
N N28 0.57349(12) 0.45842(11) 0.37764(8) 0.0131(3) Uani d . . . 1 . .
N N35 0.72077(12) 0.33971(12) 0.44931(8) 0.0141(3) Uani d . . . 1 . .
C C3 0.78768(15) 0.53841(13) 0.35317(10) 0.0138(4) Uani d . . . 1 . .
C C4 0.86651(15) 0.54608(14) 0.42237(11) 0.0174(4) Uani d . . . 1 . .
H H4 0.914537 0.493687 0.439509 0.021 Uiso calc U . R 1 . .
C C5 0.87518(17) 0.62971(15) 0.46625(12) 0.0217(4) Uani d . . . 1 . .
H H5 0.930139 0.634576 0.512464 0.026 Uiso calc U . R 1 . .
C C6 0.80415(18) 0.70604(15) 0.44301(12) 0.0221(4) Uani d . . . 1 . .
H H6 0.809638 0.762723 0.473393 0.027 Uiso calc U . R 1 . .
C C7 0.72480(17) 0.69871(14) 0.37477(11) 0.0198(4) Uani d . . . 1 . .
H H7 0.675541 0.750469 0.358681 0.024 Uiso calc U . R 1 . .
C C8 0.71716(15) 0.61639(14) 0.33012(11) 0.0160(4) Uani d . . . 1 . .
H H8 0.663363 0.612804 0.283227 0.019 Uiso calc U . R 1 . .
C C9 0.72886(15) 0.45419(13) 0.20157(10) 0.0141(4) Uani d . . . 1 . .
C C10 0.62519(16) 0.48635(14) 0.16569(10) 0.0177(4) Uani d . . . 1 . .
H H10 0.573287 0.489835 0.193477 0.021 Uiso calc U . R 1 . .
C C11 0.59776(17) 0.51323(15) 0.08954(11) 0.0214(4) Uani d . . . 1 . .
H H11 0.527855 0.536783 0.066173 0.026 Uiso calc U . R 1 . .
C C12 0.67150(18) 0.50593(15) 0.04751(11) 0.0219(4) Uani d . . . 1 . .
H H12 0.652379 0.524375 -0.004433 0.026 Uiso calc U . R 1 . .
C C13 0.77351(17) 0.47145(14) 0.08192(11) 0.0200(4) Uani d . . . 1 . .
H H13 0.823931 0.464847 0.053145 0.024 Uiso calc U . R 1 . .
C C14 0.80211(16) 0.44658(14) 0.15830(11) 0.0167(4) Uani d . . . 1 . .
H H14 0.872507 0.424061 0.181484 0.02 Uiso calc U . R 1 . .
C C15 0.89496(15) 0.37009(14) 0.31969(10) 0.0140(4) Uani d . . . 1 . .
C C16 0.98194(16) 0.42686(15) 0.31369(11) 0.0181(4) Uani d . . . 1 . .
H H16 0.973273 0.494894 0.305892 0.022 Uiso calc U . R 1 . .
C C17 1.08036(16) 0.38445(16) 0.31904(11) 0.0214(4) Uani d . . . 1 . .
H H17 1.138192 0.423144 0.313328 0.026 Uiso calc U . R 1 . .
C C18 1.09472(16) 0.28577(17) 0.33269(12) 0.0239(4) Uani d . . . 1 . .
H H18 1.162714 0.257192 0.337252 0.029 Uiso calc U . R 1 . .
C C19 1.01037(16) 0.22883(16) 0.33969(11) 0.0211(4) Uani d . . . 1 . .
H H19 1.020504 0.161221 0.349237 0.025 Uiso calc U . R 1 . .
C C20 0.91029(15) 0.27055(14) 0.33275(11) 0.0165(4) Uani d . . . 1 . .
H H20 0.85225 0.231013 0.336928 0.02 Uiso calc U . R 1 . .
C C21 0.47296(15) 0.25724(14) 0.30152(11) 0.0156(4) Uani d . . . 1 . .
C C22 0.55218(16) 0.19006(14) 0.33846(11) 0.0176(4) Uani d . . . 1 . .
H H22 0.552316 0.151951 0.384972 0.021 Uiso calc U . R 1 . .
C C23 0.63102(16) 0.18379(13) 0.29678(11) 0.0178(4) Uani d . . . 1 . .
H H23 0.693975 0.139067 0.307708 0.021 Uiso calc U . R 1 . .
C C24 0.59814(16) 0.24796(14) 0.23368(11) 0.0179(4) Uani d . . . 1 . .
H H24 0.634417 0.255783 0.192359 0.021 Uiso calc U . R 1 . .
C C25 0.50181(15) 0.29490(14) 0.23675(10) 0.0158(4) Uani d . . . 1 . .
H H25 0.458618 0.340881 0.198167 0.019 Uiso calc U . R 1 . .
C C26 0.37261(16) 0.28215(16) 0.32241(12) 0.0221(4) Uani d . . . 1 . .
H H26A 0.354805 0.351127 0.30985 0.027 Uiso calc U . R 1 . .
H H26B 0.313249 0.242113 0.291685 0.027 Uiso calc U . R 1 . .
C C29 0.49281(15) 0.51465(14) 0.33688(11) 0.0161(4) Uani d . . . 1 . .
H H29 0.456691 0.495652 0.286579 0.019 Uiso calc U . R 1 . .
C C30 0.46099(16) 0.59892(15) 0.36588(12) 0.0198(4) Uani d . . . 1 . .
H H30 0.40353 0.63651 0.33606 0.024 Uiso calc U . R 1 . .
C C31 0.51402(17) 0.62770(15) 0.43893(12) 0.0218(4) Uani d . . . 1 . .
H H31 0.494513 0.686048 0.459418 0.026 Uiso calc U . R 1 . .
C C32 0.59559(17) 0.57039(14) 0.48150(11) 0.0189(4) Uani d . . . 1 . .
H H32 0.632866 0.588913 0.531683 0.023 Uiso calc U . R 1 . .
C C33 0.62277(15) 0.48513(14) 0.45023(10) 0.0154(4) Uani d . . . 1 . .
C C34 0.70412(15) 0.41653(14) 0.49116(10) 0.0157(4) Uani d . . . 1 . .
C C36 0.79277(16) 0.27162(15) 0.48332(11) 0.0198(4) Uani d . . . 1 . .
H H36 0.804083 0.217376 0.454403 0.024 Uiso calc U . R 1 . .
C C37 0.85059(18) 0.27799(16) 0.55864(12) 0.0254(5) Uani d . . . 1 . .
H H37 0.901586 0.229475 0.580566 0.031 Uiso calc U . R 1 . .
C C38 0.83347(18) 0.35568(17) 0.60178(12) 0.0267(5) Uani d . . . 1 . .
H H38 0.871627 0.360789 0.653825 0.032 Uiso calc U . R 1 . .
C C39 0.75980(17) 0.42576(16) 0.56776(11) 0.0220(4) Uani d . . . 1 . .
H H39 0.74709 0.479883 0.596274 0.026 Uiso calc U . R 1 . .
S S1S 0.24549(4) 0.51338(4) 0.15162(3) 0.02138(11) Uani d . . . 1 . .
F F6S 0.14386(12) 0.38784(11) 0.04930(8) 0.0393(4) Uani d . . . 1 . .
F F7S 0.17615(14) 0.33684(11) 0.16439(9) 0.0472(4) Uani d . . . 1 . .
F F8S 0.05191(12) 0.44200(14) 0.12237(10) 0.0530(5) Uani d . . . 1 . .
O O2S 0.23752(13) 0.53602(13) 0.22666(8) 0.0320(4) Uani d . . . 1 . .
O O3S 0.20598(15) 0.58713(12) 0.09481(9) 0.0340(4) Uani d . . . 1 . .
O O4S 0.34556(12) 0.47124(12) 0.14827(9) 0.0285(3) Uani d . . . 1 . .
C C5S 0.14960(19) 0.41494(18) 0.12034(13) 0.0301(5) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N28 . 2.0840(18) ?
Ru1 N35 . 2.0840(19) ?
Ru1 C24 . 2.167(2) ?
Ru1 C25 . 2.178(2) ?
Ru1 C23 . 2.194(2) ?
Ru1 C22 . 2.228(2) ?
Ru1 C21 . 2.230(2) ?
Ru1 P2 . 2.3086(11) ?
P2 C15 . 1.830(2) ?
P2 C3 . 1.835(2) ?
P2 C9 . 1.840(2) ?
O27 C26 . 1.418(3) ?
O27 H27 . 0.84 ?
N28 C29 . 1.353(2) ?
N28 C33 . 1.360(2) ?
N35 C36 . 1.352(3) ?
N35 C34 . 1.358(2) ?
C3 C4 . 1.400(3) ?
C3 C8 . 1.401(3) ?
C4 C5 . 1.391(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.388(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.391(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.386(3) ?
C7 H7 . 0.95 ?
C8 H8 . 0.95 ?
C9 C14 . 1.398(3) ?
C9 C10 . 1.401(3) ?
C10 C11 . 1.392(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.386(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.388(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.389(3) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C20 . 1.397(3) ?
C15 C16 . 1.403(3) ?
C16 C17 . 1.385(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.385(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.382(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.396(3) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C22 . 1.413(3) ?
C21 C25 . 1.434(3) ?
C21 C26 . 1.495(3) ?
C22 C23 . 1.437(3) ?
C22 H22 . 1.0 ?
C23 C24 . 1.425(3) ?
C23 H23 . 1.0 ?
C24 C25 . 1.424(3) ?
C24 H24 . 1.0 ?
C25 H25 . 1.0 ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C29 C30 . 1.385(3) ?
C29 H29 . 0.95 ?
C30 C31 . 1.386(3) ?
C30 H30 . 0.95 ?
C31 C32 . 1.381(3) ?
C31 H31 . 0.95 ?
C32 C33 . 1.393(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.463(3) ?
C34 C39 . 1.399(3) ?
C36 C37 . 1.383(3) ?
C36 H36 . 0.95 ?
C37 C38 . 1.383(3) ?
C37 H37 . 0.95 ?
C38 C39 . 1.383(3) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?
S1S O2S . 1.4399(18) ?
S1S O4S . 1.4404(17) ?
S1S O3S . 1.4450(17) ?
S1S C5S . 1.825(3) ?
F6S C5S . 1.336(3) ?
F7S C5S . 1.333(3) ?
F8S C5S . 1.333(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N28 Ru1 N35 . . 76.75(7) ?
N28 Ru1 C24 . . 139.55(7) ?
N35 Ru1 C24 . . 143.60(7) ?
N28 Ru1 C25 . . 104.05(7) ?
N35 Ru1 C25 . . 159.91(7) ?
C24 Ru1 C25 . . 38.25(8) ?
N28 Ru1 C23 . . 158.48(7) ?
N35 Ru1 C23 . . 108.16(7) ?
C24 Ru1 C23 . . 38.14(7) ?
C25 Ru1 C23 . . 64.00(7) ?
N28 Ru1 C22 . . 121.39(8) ?
N35 Ru1 C22 . . 98.95(7) ?
C24 Ru1 C22 . . 63.12(8) ?
C25 Ru1 C22 . . 63.12(7) ?
C23 Ru1 C22 . . 37.91(8) ?
N28 Ru1 C21 . . 96.32(8) ?
N35 Ru1 C21 . . 122.08(7) ?
C24 Ru1 C21 . . 63.14(7) ?
C25 Ru1 C21 . . 37.96(7) ?
C23 Ru1 C21 . . 63.02(7) ?
C22 Ru1 C21 . . 36.94(7) ?
N28 Ru1 P2 . . 91.21(6) ?
N35 Ru1 P2 . . 89.08(6) ?
C24 Ru1 P2 . . 92.00(6) ?
C25 Ru1 P2 . . 110.89(7) ?
C23 Ru1 P2 . . 109.57(6) ?
C22 Ru1 P2 . . 147.37(5) ?
C21 Ru1 P2 . . 148.84(6) ?
C15 P2 C3 . . 102.42(9) ?
C15 P2 C9 . . 102.11(9) ?
C3 P2 C9 . . 104.87(9) ?
C15 P2 Ru1 . . 119.12(8) ?
C3 P2 Ru1 . . 112.18(7) ?
C9 P2 Ru1 . . 114.45(7) ?
C26 O27 H27 . . 109.5 ?
C29 N28 C33 . . 118.22(16) ?
C29 N28 Ru1 . . 124.56(13) ?
C33 N28 Ru1 . . 117.21(13) ?
C36 N35 C34 . . 118.50(17) ?
C36 N35 Ru1 . . 124.43(13) ?
C34 N35 Ru1 . . 117.05(13) ?
C4 C3 C8 . . 118.22(17) ?
C4 C3 P2 . . 120.86(15) ?
C8 C3 P2 . . 119.95(14) ?
C5 C4 C3 . . 120.64(19) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C6 C5 C4 . . 120.49(19) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 119.31(19) ?
C5 C6 H6 . . 120.3 ?
C7 C6 H6 . . 120.3 ?
C8 C7 C6 . . 120.43(19) ?
C8 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
C7 C8 C3 . . 120.90(18) ?
C7 C8 H8 . . 119.6 ?
C3 C8 H8 . . 119.6 ?
C14 C9 C10 . . 118.29(17) ?
C14 C9 P2 . . 123.35(15) ?
C10 C9 P2 . . 118.35(14) ?
C11 C10 C9 . . 120.40(19) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C12 C11 C10 . . 120.6(2) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C11 C12 C13 . . 119.46(19) ?
C11 C12 H12 . . 120.3 ?
C13 C12 H12 . . 120.3 ?
C12 C13 C14 . . 120.20(19) ?
C12 C13 H13 . . 119.9 ?
C14 C13 H13 . . 119.9 ?
C13 C14 C9 . . 121.00(19) ?
C13 C14 H14 . . 119.5 ?
C9 C14 H14 . . 119.5 ?
C20 C15 C16 . . 118.69(18) ?
C20 C15 P2 . . 119.86(14) ?
C16 C15 P2 . . 121.24(15) ?
C17 C16 C15 . . 120.49(19) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C18 . . 120.21(19) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C19 C18 C17 . . 120.1(2) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 120.1(2) ?
C18 C19 H19 . . 120.0 ?
C20 C19 H19 . . 120.0 ?
C19 C20 C15 . . 120.39(19) ?
C19 C20 H20 . . 119.8 ?
C15 C20 H20 . . 119.8 ?
C22 C21 C25 . . 108.22(17) ?
C22 C21 C26 . . 126.92(18) ?
C25 C21 C26 . . 124.78(18) ?
C22 C21 Ru1 . . 71.47(12) ?
C25 C21 Ru1 . . 69.06(11) ?
C26 C21 Ru1 . . 127.63(14) ?
C21 C22 C23 . . 108.48(18) ?
C21 C22 Ru1 . . 71.59(12) ?
C23 C22 Ru1 . . 69.73(11) ?
C21 C22 H22 . . 125.7 ?
C23 C22 H22 . . 125.7 ?
Ru1 C22 H22 . . 125.7 ?
C24 C23 C22 . . 107.06(17) ?
C24 C23 Ru1 . . 69.92(11) ?
C22 C23 Ru1 . . 72.36(11) ?
C24 C23 H23 . . 126.4 ?
C22 C23 H23 . . 126.4 ?
Ru1 C23 H23 . . 126.4 ?
C25 C24 C23 . . 108.85(17) ?
C25 C24 Ru1 . . 71.30(11) ?
C23 C24 Ru1 . . 71.94(12) ?
C25 C24 H24 . . 125.5 ?
C23 C24 H24 . . 125.5 ?
Ru1 C24 H24 . . 125.5 ?
C24 C25 C21 . . 107.36(17) ?
C24 C25 Ru1 . . 70.46(11) ?
C21 C25 Ru1 . . 72.98(11) ?
C24 C25 H25 . . 126.2 ?
C21 C25 H25 . . 126.2 ?
Ru1 C25 H25 . . 126.2 ?
O27 C26 C21 . . 112.82(17) ?
O27 C26 H26A . . 109.0 ?
C21 C26 H26A . . 109.0 ?
O27 C26 H26B . . 109.0 ?
C21 C26 H26B . . 109.0 ?
H26A C26 H26B . . 107.8 ?
N28 C29 C30 . . 122.37(18) ?
N28 C29 H29 . . 118.8 ?
C30 C29 H29 . . 118.8 ?
C29 C30 C31 . . 119.19(19) ?
C29 C30 H30 . . 120.4 ?
C31 C30 H30 . . 120.4 ?
C32 C31 C30 . . 119.06(19) ?
C32 C31 H31 . . 120.5 ?
C30 C31 H31 . . 120.5 ?
C31 C32 C33 . . 119.43(19) ?
C31 C32 H32 . . 120.3 ?
C33 C32 H32 . . 120.3 ?
N28 C33 C32 . . 121.66(18) ?
N28 C33 C34 . . 114.14(17) ?
C32 C33 C34 . . 124.20(18) ?
N35 C34 C39 . . 121.23(18) ?
N35 C34 C33 . . 114.68(16) ?
C39 C34 C33 . . 124.07(18) ?
N35 C36 C37 . . 122.44(19) ?
N35 C36 H36 . . 118.8 ?
C37 C36 H36 . . 118.8 ?
C36 C37 C38 . . 119.4(2) ?
C36 C37 H37 . . 120.3 ?
C38 C37 H37 . . 120.3 ?
C39 C38 C37 . . 118.79(19) ?
C39 C38 H38 . . 120.6 ?
C37 C38 H38 . . 120.6 ?
C38 C39 C34 . . 119.7(2) ?
C38 C39 H39 . . 120.2 ?
C34 C39 H39 . . 120.2 ?
O2S S1S O4S . . 115.31(10) ?
O2S S1S O3S . . 115.54(11) ?
O4S S1S O3S . . 113.65(10) ?
O2S S1S C5S . . 103.92(11) ?
O4S S1S C5S . . 103.56(11) ?
O3S S1S C5S . . 102.56(12) ?
F7S C5S F8S . . 107.5(2) ?
F7S C5S F6S . . 107.5(2) ?
F8S C5S F6S . . 107.66(19) ?
F7S C5S S1S . . 111.55(17) ?
F8S C5S S1S . . 110.96(18) ?
F6S C5S S1S . . 111.47(16) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C15 P2 C3 C4 . . . . -37.76(17) ?
C9 P2 C3 C4 . . . . -144.06(16) ?
Ru1 P2 C3 C4 . . . . 91.14(16) ?
C15 P2 C3 C8 . . . . 153.67(15) ?
C9 P2 C3 C8 . . . . 47.37(17) ?
Ru1 P2 C3 C8 . . . . -77.44(16) ?
C8 C3 C4 C5 . . . . -0.9(3) ?
P2 C3 C4 C5 . . . . -169.71(15) ?
C3 C4 C5 C6 . . . . 1.5(3) ?
C4 C5 C6 C7 . . . . -0.8(3) ?
C5 C6 C7 C8 . . . . -0.5(3) ?
C6 C7 C8 C3 . . . . 1.1(3) ?
C4 C3 C8 C7 . . . . -0.4(3) ?
P2 C3 C8 C7 . . . . 168.51(15) ?
C15 P2 C9 C14 . . . . -6.24(18) ?
C3 P2 C9 C14 . . . . 100.30(17) ?
Ru1 P2 C9 C14 . . . . -136.35(15) ?
C15 P2 C9 C10 . . . . 172.63(15) ?
C3 P2 C9 C10 . . . . -80.83(16) ?
Ru1 P2 C9 C10 . . . . 42.52(17) ?
C14 C9 C10 C11 . . . . -2.3(3) ?
P2 C9 C10 C11 . . . . 178.78(15) ?
C9 C10 C11 C12 . . . . 1.9(3) ?
C10 C11 C12 C13 . . . . 0.0(3) ?
C11 C12 C13 C14 . . . . -1.5(3) ?
C12 C13 C14 C9 . . . . 1.0(3) ?
C10 C9 C14 C13 . . . . 0.9(3) ?
P2 C9 C14 C13 . . . . 179.72(15) ?
C3 P2 C15 C20 . . . . 141.80(15) ?
C9 P2 C15 C20 . . . . -109.78(16) ?
Ru1 P2 C15 C20 . . . . 17.39(17) ?
C3 P2 C15 C16 . . . . -43.52(17) ?
C9 P2 C15 C16 . . . . 64.90(16) ?
Ru1 P2 C15 C16 . . . . -167.93(13) ?
C20 C15 C16 C17 . . . . 1.3(3) ?
P2 C15 C16 C17 . . . . -173.41(15) ?
C15 C16 C17 C18 . . . . -2.0(3) ?
C16 C17 C18 C19 . . . . 1.2(3) ?
C17 C18 C19 C20 . . . . 0.2(3) ?
C18 C19 C20 C15 . . . . -0.8(3) ?
C16 C15 C20 C19 . . . . 0.1(3) ?
P2 C15 C20 C19 . . . . 174.87(15) ?
C25 C21 C22 C23 . . . . -0.7(2) ?
C26 C21 C22 C23 . . . . 176.14(18) ?
Ru1 C21 C22 C23 . . . . -60.25(13) ?
C25 C21 C22 Ru1 . . . . 59.52(13) ?
C26 C21 C22 Ru1 . . . . -123.61(19) ?
C21 C22 C23 C24 . . . . -0.3(2) ?
Ru1 C22 C23 C24 . . . . -61.68(13) ?
C21 C22 C23 Ru1 . . . . 61.42(14) ?
C22 C23 C24 C25 . . . . 1.2(2) ?
Ru1 C23 C24 C25 . . . . -62.12(13) ?
C22 C23 C24 Ru1 . . . . 63.28(13) ?
C23 C24 C25 C21 . . . . -1.6(2) ?
Ru1 C24 C25 C21 . . . . -64.13(13) ?
C23 C24 C25 Ru1 . . . . 62.52(14) ?
C22 C21 C25 C24 . . . . 1.4(2) ?
C26 C21 C25 C24 . . . . -175.51(17) ?
Ru1 C21 C25 C24 . . . . 62.47(13) ?
C22 C21 C25 Ru1 . . . . -61.03(14) ?
C26 C21 C25 Ru1 . . . . 122.02(18) ?
C22 C21 C26 O27 . . . . 26.3(3) ?
C25 C21 C26 O27 . . . . -157.32(17) ?
Ru1 C21 C26 O27 . . . . -68.1(2) ?
C33 N28 C29 C30 . . . . 1.6(3) ?
Ru1 N28 C29 C30 . . . . -177.43(14) ?
N28 C29 C30 C31 . . . . 0.7(3) ?
C29 C30 C31 C32 . . . . -1.5(3) ?
C30 C31 C32 C33 . . . . 0.0(3) ?
C29 N28 C33 C32 . . . . -3.2(3) ?
Ru1 N28 C33 C32 . . . . 175.96(14) ?
C29 N28 C33 C34 . . . . 176.24(16) ?
Ru1 N28 C33 C34 . . . . -4.7(2) ?
C31 C32 C33 N28 . . . . 2.4(3) ?
C31 C32 C33 C34 . . . . -176.95(19) ?
C36 N35 C34 C39 . . . . 0.0(3) ?
Ru1 N35 C34 C39 . . . . 178.74(15) ?
C36 N35 C34 C33 . . . . -178.42(17) ?
Ru1 N35 C34 C33 . . . . 0.3(2) ?
N28 C33 C34 N35 . . . . 2.8(2) ?
C32 C33 C34 N35 . . . . -177.81(18) ?
N28 C33 C34 C39 . . . . -175.59(18) ?
C32 C33 C34 C39 . . . . 3.8(3) ?
C34 N35 C36 C37 . . . . -0.7(3) ?
Ru1 N35 C36 C37 . . . . -179.31(16) ?
N35 C36 C37 C38 . . . . 1.2(3) ?
C36 C37 C38 C39 . . . . -1.0(3) ?
C37 C38 C39 C34 . . . . 0.3(3) ?
N35 C34 C39 C38 . . . . 0.1(3) ?
C33 C34 C39 C38 . . . . 178.45(19) ?
O2S S1S C5S F7S . . . . -62.48(19) ?
O4S S1S C5S F7S . . . . 58.38(19) ?
O3S S1S C5S F7S . . . . 176.84(16) ?
O2S S1S C5S F8S . . . . 57.36(18) ?
O4S S1S C5S F8S . . . . 178.22(16) ?
O3S S1S C5S F8S . . . . -63.32(18) ?
O2S S1S C5S F6S . . . . 177.35(16) ?
O4S S1S C5S F6S . . . . -61.80(19) ?
O3S S1S C5S F6S . . . . 56.66(19) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RT131
_database_code_depnum_ccdc_archive 'CCDC 2042412'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2020-11-04 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H34 N2 O3 P Ru, C F3 O3 S'
_chemical_formula_sum            'C37 H34 F3 N2 O6 P Ru S'
_chemical_formula_iupac          ?
_chemical_formula_weight         823.76

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.356(15)
_cell_length_b                   10.914(10)
_cell_length_c                   20.074(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.95(3)
_cell_angle_gamma                90
_cell_volume                     3389.(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      3.2339
_cell_measurement_theta_max      28.2625
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680

_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'
_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            181143
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_full        29.22
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;

Refined as a 2-component perfect twin.
;

_reflns_number_total             9125
_reflns_number_gt                7428
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1408
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_number_reflns         9125
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+12.0193P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.513
_refine_diff_density_min         -1.760
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.26258(2) 0.33136(2) 0.35700(2) 0.01596(8) Uani d . . . 1 . .
S S1S 0.70480(5) 0.00922(8) 0.43511(4) 0.02083(16) Uani d . . . 1 . .
C C2 0.3475(2) 0.1842(3) 0.33821(17) 0.0198(6) Uani d . . . 1 . .
C C3 0.3118(2) 0.1430(3) 0.38942(17) 0.0219(6) Uani d . . . 1 . .
H H3 0.345349 0.116717 0.438411 0.026 Uiso calc U . R 1 . .
C C4 0.2192(2) 0.1424(3) 0.3589(2) 0.0253(7) Uani d . . . 1 . .
H H4 0.177303 0.112649 0.382112 0.03 Uiso calc U . R 1 . .
C C5 0.1985(2) 0.1828(3) 0.28787(19) 0.0236(7) Uani d . . . 1 . .
H H5 0.139067 0.186224 0.25258 0.028 Uiso calc U . R 1 . .
C C6 0.2770(2) 0.2117(3) 0.27429(17) 0.0217(6) Uani d . . . 1 . .
H H6 0.282347 0.238182 0.228214 0.026 Uiso calc U . R 1 . .
C C7 0.4422(2) 0.1950(4) 0.34691(19) 0.0265(7) Uani d . . . 1 . .
H H7A 0.461352 0.121098 0.327449 0.032 Uiso calc U . R 1 . .
H H7AB 0.451793 0.267158 0.320529 0.032 Uiso calc U . R 1 . .
O O8 0.49138(18) 0.2075(3) 0.41947(14) 0.0325(6) Uani d . . . 1 . .
H H8 0.531(4) 0.157(5) 0.4299(10) 0.049 Uiso calc U . R 1 . .
P P9 0.14474(5) 0.45981(7) 0.31098(4) 0.01605(15) Uani d . . . 1 . .
C C11 0.1598(2) 0.6846(3) 0.24437(17) 0.0220(6) Uani d . . . 1 . .
H H11 0.127899 0.647138 0.200997 0.026 Uiso calc U . R 1 . .
C C10 0.1714(2) 0.6231(3) 0.30830(16) 0.0167(5) Uani d . . . 1 . .
C C12 0.1952(2) 0.8008(3) 0.24490(18) 0.0255(7) Uani d . . . 1 . .
H H12 0.186831 0.84254 0.201669 0.031 Uiso calc U . R 1 . .
C C13 0.2425(2) 0.8563(3) 0.30774(19) 0.0233(6) Uani d . . . 1 . .
H H13 0.268808 0.933845 0.30745 0.028 Uiso calc U . R 1 . .
C C15 0.2151(2) 0.6825(3) 0.37155(17) 0.0195(6) Uani d . . . 1 . .
H H15 0.220213 0.643689 0.415073 0.023 Uiso calc U . R 1 . .
C C14 0.2511(2) 0.7975(3) 0.37145(18) 0.0226(6) Uani d . . . 1 . .
H H14 0.281695 0.836329 0.414748 0.027 Uiso calc U . R 1 . .
C C16 0.0638(2) 0.4589(3) 0.35610(16) 0.0183(6) Uani d . . . 1 . .
C C17 0.0457(2) 0.3463(3) 0.38268(17) 0.0229(6) Uani d . . . 1 . .
H H17 0.076601 0.274771 0.37821 0.027 Uiso calc U . R 1 . .
C C19 -0.0628(2) 0.4438(4) 0.42220(19) 0.0303(8) Uani d . . . 1 . .
H H19 -0.105558 0.438943 0.444737 0.036 Uiso calc U . R 1 . .
C C18 -0.0173(2) 0.3393(4) 0.41548(19) 0.0271(7) Uani d . . . 1 . .
H H18 -0.029215 0.26311 0.433287 0.033 Uiso calc U . R 1 . .
C C20 -0.0458(2) 0.5544(4) 0.3962(2) 0.0288(7) Uani d . . . 1 . .
H H20 -0.077135 0.625355 0.400896 0.035 Uiso calc U . R 1 . .
C C21 0.0173(2) 0.5631(3) 0.36287(18) 0.0235(6) Uani d . . . 1 . .
H H21 0.028375 0.639656 0.344939 0.028 Uiso calc U . R 1 . .
C C22 0.0802(2) 0.4293(3) 0.21907(16) 0.0182(6) Uani d . . . 1 . .
C C23 -0.0102(2) 0.4311(3) 0.19448(17) 0.0204(6) Uani d . . . 1 . .
H H23 -0.04112 0.441756 0.226748 0.024 Uiso calc U . R 1 . .
C C24 -0.0550(2) 0.4173(3) 0.12297(17) 0.0218(6) Uani d . . . 1 . .
H H24 -0.116423 0.417545 0.106839 0.026 Uiso calc U . R 1 . .
C C25 -0.0105(2) 0.4031(3) 0.07475(17) 0.0234(6) Uani d . . . 1 . .
H H25 -0.041369 0.395996 0.025858 0.028 Uiso calc U . R 1 . .
C C26 0.0790(2) 0.3994(3) 0.09859(17) 0.0225(6) Uani d . . . 1 . .
H H26 0.109546 0.387983 0.066079 0.027 Uiso calc U . R 1 . .
C C27 0.1244(2) 0.4123(3) 0.17026(16) 0.0203(6) Uani d . . . 1 . .
H H27 0.18579 0.409473 0.186226 0.024 Uiso calc U . R 1 . .
N N28 0.28749(17) 0.3944(2) 0.46010(13) 0.0174(5) Uani d . . . 1 . .
C C29 0.2526(2) 0.3448(3) 0.50641(17) 0.0201(6) Uani d . . . 1 . .
H H29 0.208839 0.284323 0.490333 0.024 Uiso calc U . R 1 . .
C C30 0.2787(2) 0.3793(3) 0.57642(16) 0.0230(6) Uani d . . . 1 . .
H H30 0.253307 0.341631 0.607624 0.028 Uiso calc U . R 1 . .
O O2S 0.77780(17) -0.0346(3) 0.49191(13) 0.0277(5) Uani d . . . 1 . .
C C31 0.3424(2) 0.4696(3) 0.60179(16) 0.0200(6) Uani d . . . 1 . .
C C32 0.3776(2) 0.5207(3) 0.55372(16) 0.0181(6) Uani d . . . 1 . .
H H32 0.420725 0.582452 0.568453 0.022 Uiso calc U . R 1 . .
C C33 0.3497(2) 0.4812(3) 0.48390(15) 0.0168(5) Uani d . . . 1 . .
C C34 0.3816(2) 0.5318(3) 0.42885(15) 0.0165(5) Uani d . . . 1 . .
C C35 0.4370(2) 0.6315(3) 0.43906(15) 0.0172(6) Uani d . . . 1 . .
H H35 0.461386 0.666151 0.484632 0.021 Uiso calc U . R 1 . .
C C36 0.4566(2) 0.6803(3) 0.38181(16) 0.0179(6) Uani d . . . 1 . .
C C37 0.4219(2) 0.6245(3) 0.31690(16) 0.0210(6) Uani d . . . 1 . .
H H37 0.434746 0.655151 0.277153 0.025 Uiso calc U . R 1 . .
C C38 0.3683(2) 0.5239(3) 0.30993(16) 0.0198(6) Uani d . . . 1 . .
H H38 0.345562 0.486267 0.265007 0.024 Uiso calc U . R 1 . .
N N39 0.34719(17) 0.4770(2) 0.36426(13) 0.0166(5) Uani d . . . 1 . .
C C40 0.3721(2) 0.5041(4) 0.67845(17) 0.0252(7) Uani d . . . 1 . .
H H40A 0.322863 0.538036 0.690981 0.03 Uiso calc U . R 1 . .
H H40B 0.393145 0.430198 0.70754 0.03 Uiso calc U . R 1 . .
O O3S 0.62813(17) 0.0363(3) 0.45391(14) 0.0298(6) Uani d . . . 1 . .
O O41 0.4385(2) 0.5912(3) 0.69276(14) 0.0364(6) Uani d . . . 1 . .
H H41 0.45233 0.612696 0.735168 0.055 Uiso calc U . R 1 . .
C C42 0.5129(2) 0.7927(3) 0.39266(17) 0.0253(7) Uani d . . . 1 . .
H H42A 0.484572 0.861183 0.409054 0.03 Uiso calc U . R 1 . .
H H42B 0.568933 0.776054 0.429476 0.03 Uiso calc U . R 1 . .
O O43 0.52740(19) 0.8267(3) 0.32913(13) 0.0331(6) Uani d . . . 1 . .
H H43 0.575(4) 0.867(5) 0.3389(7) 0.05 Uiso calc U . R 1 . .
O O4S 0.68740(17) -0.0580(3) 0.36937(13) 0.0282(5) Uani d . . . 1 . .
C C5S 0.7394(2) 0.1598(3) 0.41454(19) 0.0255(7) Uani d . . . 1 . .
F F6S 0.81520(16) 0.1527(2) 0.40325(13) 0.0341(5) Uani d . . . 1 . .
F F7S 0.7491(2) 0.2376(2) 0.46756(14) 0.0465(7) Uani d . . . 1 . .
F F8S 0.68234(18) 0.2072(3) 0.35762(15) 0.0464(7) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N39 . 2.082(3) ?
Ru1 N28 . 2.092(3) ?
Ru1 C5 . 2.170(4) ?
Ru1 C6 . 2.185(3) ?
Ru1 C4 . 2.185(4) ?
Ru1 C3 . 2.226(4) ?
Ru1 C2 . 2.235(3) ?
Ru1 P9 . 2.3189(17) ?
S1S O2S . 1.439(3) ?
S1S O3S . 1.452(3) ?
S1S O4S . 1.455(3) ?
S1S C5S . 1.829(4) ?
C2 C3 . 1.411(5) ?
C2 C6 . 1.452(5) ?
C2 C7 . 1.505(5) ?
C3 C4 . 1.437(5) ?
C3 H3 . 1.0 ?
C4 C5 . 1.425(5) ?
C4 H4 . 1.0 ?
C5 C6 . 1.432(5) ?
C5 H5 . 1.0 ?
C6 H6 . 1.0 ?
C7 O8 . 1.424(4) ?
C7 H7A . 0.99 ?
C7 H7AB . 0.99 ?
O8 H8 . 0.82(6) ?
P9 C16 . 1.831(3) ?
P9 C22 . 1.834(3) ?
P9 C10 . 1.840(4) ?
C11 C12 . 1.392(5) ?
C11 C10 . 1.406(4) ?
C11 H11 . 0.95 ?
C10 C15 . 1.398(4) ?
C12 C13 . 1.387(5) ?
C12 H12 . 0.95 ?
C13 C14 . 1.396(5) ?
C13 H13 . 0.95 ?
C15 C14 . 1.387(5) ?
C15 H15 . 0.95 ?
C14 H14 . 0.95 ?
C16 C21 . 1.399(5) ?
C16 C17 . 1.409(5) ?
C17 C18 . 1.393(5) ?
C17 H17 . 0.95 ?
C19 C20 . 1.378(6) ?
C19 C18 . 1.392(6) ?
C19 H19 . 0.95 ?
C18 H18 . 0.95 ?
C20 C21 . 1.404(5) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 C23 . 1.399(5) ?
C22 C27 . 1.406(4) ?
C23 C24 . 1.392(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.396(5) ?
C24 H24 . 0.95 ?
C25 C26 . 1.385(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.396(5) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
N28 C29 . 1.352(4) ?
N28 C33 . 1.358(4) ?
C29 C30 . 1.382(5) ?
C29 H29 . 0.95 ?
C30 C31 . 1.404(5) ?
C30 H30 . 0.95 ?
C31 C32 . 1.392(4) ?
C31 C40 . 1.504(5) ?
C32 C33 . 1.394(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.475(4) ?
C34 N39 . 1.371(4) ?
C34 C35 . 1.388(4) ?
C35 C36 . 1.395(4) ?
C35 H35 . 0.95 ?
C36 C37 . 1.383(4) ?
C36 C42 . 1.506(5) ?
C37 C38 . 1.382(5) ?
C37 H37 . 0.95 ?
C38 N39 . 1.348(4) ?
C38 H38 . 0.95 ?
C40 O41 . 1.401(5) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
O41 H41 . 0.84 ?
C42 O43 . 1.421(4) ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
O43 H43 . 0.87(6) ?
C5S F8S . 1.324(5) ?
C5S F7S . 1.330(4) ?
C5S F6S . 1.333(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N39 Ru1 N28 . . 76.59(11) ?
N39 Ru1 C5 . . 141.97(13) ?
N28 Ru1 C5 . . 140.98(13) ?
N39 Ru1 C6 . . 106.06(13) ?
N28 Ru1 C6 . . 156.11(12) ?
C5 Ru1 C6 . . 38.38(14) ?
N39 Ru1 C4 . . 158.70(12) ?
N28 Ru1 C4 . . 104.66(12) ?
C5 Ru1 C4 . . 38.18(14) ?
C6 Ru1 C4 . . 64.19(14) ?
N39 Ru1 C3 . . 121.04(13) ?
N28 Ru1 C3 . . 94.51(12) ?
C5 Ru1 C3 . . 63.32(14) ?
C6 Ru1 C3 . . 63.39(13) ?
C4 Ru1 C3 . . 38.01(14) ?
N39 Ru1 C2 . . 97.19(13) ?
N28 Ru1 C2 . . 118.13(12) ?
C5 Ru1 C2 . . 63.45(14) ?
C6 Ru1 C2 . . 38.33(12) ?
C4 Ru1 C2 . . 63.11(14) ?
C3 Ru1 C2 . . 36.87(12) ?
N39 Ru1 P9 . . 90.79(10) ?
N28 Ru1 P9 . . 93.73(9) ?
C5 Ru1 P9 . . 91.73(11) ?
C6 Ru1 P9 . . 109.84(10) ?
C4 Ru1 P9 . . 110.19(12) ?
C3 Ru1 P9 . . 148.16(9) ?
C2 Ru1 P9 . . 148.13(9) ?
O2S S1S O3S . . 115.21(17) ?
O2S S1S O4S . . 114.77(18) ?
O3S S1S O4S . . 114.02(17) ?
O2S S1S C5S . . 103.86(17) ?
O3S S1S C5S . . 103.45(17) ?
O4S S1S C5S . . 103.42(17) ?
C3 C2 C6 . . 108.1(3) ?
C3 C2 C7 . . 126.5(3) ?
C6 C2 C7 . . 125.4(3) ?
C3 C2 Ru1 . . 71.24(19) ?
C6 C2 Ru1 . . 68.95(18) ?
C7 C2 Ru1 . . 126.6(2) ?
C2 C3 C4 . . 108.6(3) ?
C2 C3 Ru1 . . 71.89(19) ?
C4 C3 Ru1 . . 69.44(19) ?
C2 C3 H3 . . 125.7 ?
C4 C3 H3 . . 125.7 ?
Ru1 C3 H3 . . 125.7 ?
C5 C4 C3 . . 107.5(3) ?
C5 C4 Ru1 . . 70.3(2) ?
C3 C4 Ru1 . . 72.6(2) ?
C5 C4 H4 . . 126.2 ?
C3 C4 H4 . . 126.2 ?
Ru1 C4 H4 . . 126.2 ?
C4 C5 C6 . . 108.8(3) ?
C4 C5 Ru1 . . 71.5(2) ?
C6 C5 Ru1 . . 71.36(19) ?
C4 C5 H5 . . 125.6 ?
C6 C5 H5 . . 125.6 ?
Ru1 C5 H5 . . 125.6 ?
C5 C6 C2 . . 106.9(3) ?
C5 C6 Ru1 . . 70.26(18) ?
C2 C6 Ru1 . . 72.71(18) ?
C5 C6 H6 . . 126.4 ?
C2 C6 H6 . . 126.4 ?
Ru1 C6 H6 . . 126.4 ?
O8 C7 C2 . . 110.1(3) ?
O8 C7 H7A . . 109.6 ?
C2 C7 H7A . . 109.6 ?
O8 C7 H7AB . . 109.6 ?
C2 C7 H7AB . . 109.6 ?
H7A C7 H7AB . . 108.1 ?
C7 O8 H8 . . 109.5 ?
C16 P9 C22 . . 102.97(16) ?
C16 P9 C10 . . 103.64(14) ?
C22 P9 C10 . . 102.16(14) ?
C16 P9 Ru1 . . 116.15(12) ?
C22 P9 Ru1 . . 115.05(11) ?
C10 P9 Ru1 . . 115.03(11) ?
C12 C11 C10 . . 119.7(3) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
C15 C10 C11 . . 119.0(3) ?
C15 C10 P9 . . 118.6(2) ?
C11 C10 P9 . . 121.8(2) ?
C13 C12 C11 . . 120.8(3) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C12 C13 C14 . . 119.5(3) ?
C12 C13 H13 . . 120.2 ?
C14 C13 H13 . . 120.2 ?
C14 C15 C10 . . 120.7(3) ?
C14 C15 H15 . . 119.6 ?
C10 C15 H15 . . 119.6 ?
C15 C14 C13 . . 120.0(3) ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C21 C16 C17 . . 119.0(3) ?
C21 C16 P9 . . 123.2(2) ?
C17 C16 P9 . . 117.8(2) ?
C18 C17 C16 . . 120.3(3) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C20 C19 C18 . . 120.1(3) ?
C20 C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C19 C18 C17 . . 120.1(3) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C19 C20 C21 . . 120.6(3) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C16 C21 C20 . . 119.9(3) ?
C16 C21 H21 . . 120.1 ?
C20 C21 H21 . . 120.1 ?
C23 C22 C27 . . 118.7(3) ?
C23 C22 P9 . . 123.3(2) ?
C27 C22 P9 . . 117.8(2) ?
C24 C23 C22 . . 120.3(3) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C23 C24 C25 . . 120.5(3) ?
C23 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C26 C25 C24 . . 119.6(3) ?
C26 C25 H25 . . 120.2 ?
C24 C25 H25 . . 120.2 ?
C25 C26 C27 . . 120.2(3) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C26 C27 C22 . . 120.7(3) ?
C26 C27 H27 . . 119.7 ?
C22 C27 H27 . . 119.7 ?
C29 N28 C33 . . 118.2(3) ?
C29 N28 Ru1 . . 124.0(2) ?
C33 N28 Ru1 . . 117.4(2) ?
N28 C29 C30 . . 122.0(3) ?
N28 C29 H29 . . 119.0 ?
C30 C29 H29 . . 119.0 ?
C29 C30 C31 . . 120.5(3) ?
C29 C30 H30 . . 119.7 ?
C31 C30 H30 . . 119.7 ?
C32 C31 C30 . . 117.1(3) ?
C32 C31 C40 . . 122.7(3) ?
C30 C31 C40 . . 120.2(3) ?
C31 C32 C33 . . 119.9(3) ?
C31 C32 H32 . . 120.1 ?
C33 C32 H32 . . 120.1 ?
N28 C33 C32 . . 122.3(3) ?
N28 C33 C34 . . 113.9(3) ?
C32 C33 C34 . . 123.8(3) ?
N39 C34 C35 . . 121.9(3) ?
N39 C34 C33 . . 114.1(3) ?
C35 C34 C33 . . 123.8(3) ?
C34 C35 C36 . . 119.4(3) ?
C34 C35 H35 . . 120.3 ?
C36 C35 H35 . . 120.3 ?
C37 C36 C35 . . 118.3(3) ?
C37 C36 C42 . . 122.7(3) ?
C35 C36 C42 . . 119.0(3) ?
C38 C37 C36 . . 119.9(3) ?
C38 C37 H37 . . 120.1 ?
C36 C37 H37 . . 120.1 ?
N39 C38 C37 . . 122.7(3) ?
N39 C38 H38 . . 118.7 ?
C37 C38 H38 . . 118.7 ?
C38 N39 C34 . . 117.7(3) ?
C38 N39 Ru1 . . 124.9(2) ?
C34 N39 Ru1 . . 117.3(2) ?
O41 C40 C31 . . 110.6(3) ?
O41 C40 H40A . . 109.5 ?
C31 C40 H40A . . 109.5 ?
O41 C40 H40B . . 109.5 ?
C31 C40 H40B . . 109.5 ?
H40A C40 H40B . . 108.1 ?
C40 O41 H41 . . 109.5 ?
O43 C42 C36 . . 110.8(3) ?
O43 C42 H42A . . 109.5 ?
C36 C42 H42A . . 109.5 ?
O43 C42 H42B . . 109.5 ?
C36 C42 H42B . . 109.5 ?
H42A C42 H42B . . 108.1 ?
C42 O43 H43 . . 109.5 ?
F8S C5S F7S . . 108.0(3) ?
F8S C5S F6S . . 108.1(3) ?
F7S C5S F6S . . 107.3(3) ?
F8S C5S S1S . . 111.3(3) ?
F7S C5S S1S . . 111.0(2) ?
F6S C5S S1S . . 111.1(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C2 C3 C4 . . . . 0.7(4) ?
C7 C2 C3 C4 . . . . -177.8(3) ?
Ru1 C2 C3 C4 . . . . 60.0(2) ?
C6 C2 C3 Ru1 . . . . -59.3(2) ?
C7 C2 C3 Ru1 . . . . 122.2(3) ?
C2 C3 C4 C5 . . . . 0.5(4) ?
Ru1 C3 C4 C5 . . . . 62.0(2) ?
C2 C3 C4 Ru1 . . . . -61.5(2) ?
C3 C4 C5 C6 . . . . -1.5(4) ?
Ru1 C4 C5 C6 . . . . 62.0(2) ?
C3 C4 C5 Ru1 . . . . -63.5(2) ?
C4 C5 C6 C2 . . . . 1.9(4) ?
Ru1 C5 C6 C2 . . . . 63.9(2) ?
C4 C5 C6 Ru1 . . . . -62.1(2) ?
C3 C2 C6 C5 . . . . -1.6(4) ?
C7 C2 C6 C5 . . . . 176.9(3) ?
Ru1 C2 C6 C5 . . . . -62.3(2) ?
C3 C2 C6 Ru1 . . . . 60.8(2) ?
C7 C2 C6 Ru1 . . . . -120.7(3) ?
C3 C2 C7 O8 . . . . -24.1(5) ?
C6 C2 C7 O8 . . . . 157.7(3) ?
Ru1 C2 C7 O8 . . . . 68.9(4) ?
C12 C11 C10 C15 . . . . 2.9(5) ?
C12 C11 C10 P9 . . . . -168.2(3) ?
C16 P9 C10 C15 . . . . 67.9(3) ?
C22 P9 C10 C15 . . . . 174.7(2) ?
Ru1 P9 C10 C15 . . . . -60.0(3) ?
C16 P9 C10 C11 . . . . -121.0(3) ?
C22 P9 C10 C11 . . . . -14.2(3) ?
Ru1 P9 C10 C11 . . . . 111.2(3) ?
C10 C11 C12 C13 . . . . 0.5(5) ?
C11 C12 C13 C14 . . . . -3.1(5) ?
C11 C10 C15 C14 . . . . -3.8(5) ?
P9 C10 C15 C14 . . . . 167.6(2) ?
C10 C15 C14 C13 . . . . 1.3(5) ?
C12 C13 C14 C15 . . . . 2.2(5) ?
C22 P9 C16 C21 . . . . -87.8(3) ?
C10 P9 C16 C21 . . . . 18.3(3) ?
Ru1 P9 C16 C21 . . . . 145.5(2) ?
C22 P9 C16 C17 . . . . 89.7(3) ?
C10 P9 C16 C17 . . . . -164.2(3) ?
Ru1 P9 C16 C17 . . . . -37.0(3) ?
C21 C16 C17 C18 . . . . -0.3(5) ?
P9 C16 C17 C18 . . . . -177.9(3) ?
C20 C19 C18 C17 . . . . 0.2(6) ?
C16 C17 C18 C19 . . . . 0.0(5) ?
C18 C19 C20 C21 . . . . -0.1(6) ?
C17 C16 C21 C20 . . . . 0.5(5) ?
P9 C16 C21 C20 . . . . 177.9(3) ?
C19 C20 C21 C16 . . . . -0.3(5) ?
C16 P9 C22 C23 . . . . 10.7(3) ?
C10 P9 C22 C23 . . . . -96.6(3) ?
Ru1 P9 C22 C23 . . . . 138.0(3) ?
C16 P9 C22 C27 . . . . -174.1(3) ?
C10 P9 C22 C27 . . . . 78.6(3) ?
Ru1 P9 C22 C27 . . . . -46.7(3) ?
C27 C22 C23 C24 . . . . -0.6(5) ?
P9 C22 C23 C24 . . . . 174.6(3) ?
C22 C23 C24 C25 . . . . -0.8(5) ?
C23 C24 C25 C26 . . . . 1.8(5) ?
C24 C25 C26 C27 . . . . -1.3(5) ?
C25 C26 C27 C22 . . . . -0.1(5) ?
C23 C22 C27 C26 . . . . 1.0(5) ?
P9 C22 C27 C26 . . . . -174.4(3) ?
C33 N28 C29 C30 . . . . -0.3(5) ?
Ru1 N28 C29 C30 . . . . 172.0(3) ?
N28 C29 C30 C31 . . . . 0.9(5) ?
C29 C30 C31 C32 . . . . -0.5(5) ?
C29 C30 C31 C40 . . . . -178.3(3) ?
C30 C31 C32 C33 . . . . -0.3(5) ?
C40 C31 C32 C33 . . . . 177.4(3) ?
C29 N28 C33 C32 . . . . -0.5(5) ?
Ru1 N28 C33 C32 . . . . -173.4(2) ?
C29 N28 C33 C34 . . . . -178.4(3) ?
Ru1 N28 C33 C34 . . . . 8.8(3) ?
C31 C32 C33 N28 . . . . 0.9(5) ?
C31 C32 C33 C34 . . . . 178.5(3) ?
N28 C33 C34 N39 . . . . -4.0(4) ?
C32 C33 C34 N39 . . . . 178.2(3) ?
N28 C33 C34 C35 . . . . 171.7(3) ?
C32 C33 C34 C35 . . . . -6.1(5) ?
N39 C34 C35 C36 . . . . 1.9(5) ?
C33 C34 C35 C36 . . . . -173.5(3) ?
C34 C35 C36 C37 . . . . -2.1(5) ?
C34 C35 C36 C42 . . . . 176.7(3) ?
C35 C36 C37 C38 . . . . 0.8(5) ?
C42 C36 C37 C38 . . . . -177.9(3) ?
C36 C37 C38 N39 . . . . 0.6(5) ?
C37 C38 N39 C34 . . . . -0.8(5) ?
C37 C38 N39 Ru1 . . . . 176.9(2) ?
C35 C34 N39 C38 . . . . -0.5(4) ?
C33 C34 N39 C38 . . . . 175.3(3) ?
C35 C34 N39 Ru1 . . . . -178.4(2) ?
C33 C34 N39 Ru1 . . . . -2.6(3) ?
C32 C31 C40 O41 . . . . -0.5(5) ?
C30 C31 C40 O41 . . . . 177.2(3) ?
C37 C36 C42 O43 . . . . -2.8(5) ?
C35 C36 C42 O43 . . . . 178.5(3) ?
O2S S1S C5S F8S . . . . 173.1(3) ?
O3S S1S C5S F8S . . . . -66.2(3) ?
O4S S1S C5S F8S . . . . 53.0(3) ?
O2S S1S C5S F7S . . . . -66.6(3) ?
O3S S1S C5S F7S . . . . 54.1(3) ?
O4S S1S C5S F7S . . . . 173.3(3) ?
O2S S1S C5S F6S . . . . 52.7(3) ?
O3S S1S C5S F6S . . . . 173.4(2) ?
O4S S1S C5S F6S . . . . -67.5(3) ?


