# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cb2mt_clo4
_database_code_depnum_ccdc_archive 'CCDC 1483972'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_audit_creation_date             2013-03-07T03:01:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_name_common            cb2mt-clo4
_chemical_formula_moiety         'C41 H40 N3 P2 Ru1, Cl O4'
_chemical_formula_sum            'C41 H40 Cl N3 O4 P2 Ru S2'
_chemical_formula_weight         901.34
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.669(5)
_cell_length_b                   19.702(5)
_cell_length_c                   21.195(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7796(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5018
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.68
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.051
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 9 -4 0.021
-5 -7 4 0.03
-9 6 1 0.079
7 -4 -1 0.105
-1 -2 -19 0.025
1 1 12 0.031

_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.972

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_number            35035
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             7377
_reflns_number_gt                5018
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0604P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7377
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.106
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.196389(16) 0.061611(15) 0.245431(13) 0.03755(11) Uani 1 1 d . A 1
N1 N 0.17193(18) 0.14054(17) 0.17867(16) 0.0490(8) Uani 1 1 d . A 1
N2 N 0.28658(16) 0.03233(16) 0.19142(15) 0.0432(8) Uani 1 1 d . A 1
N3 N 0.27674(16) 0.13184(16) 0.27553(15) 0.0407(7) Uani 1 1 d . A 1
P1 P 0.20201(5) 0.00358(5) 0.33997(5) 0.0412(2) Uani 1 1 d . A 1
P2 P 0.10910(5) -0.00893(5) 0.20219(5) 0.0420(2) Uani 1 1 d . A 1
S1 S 0.10193(5) 0.13722(5) 0.28236(5) 0.0478(3) Uani 1 1 d . A 1
S2 S 0.09280(8) 0.24954(7) 0.17873(7) 0.0741(4) Uani 1 1 d . A 1
C1 C 0.1249(2) 0.1746(2) 0.2115(2) 0.0510(10) Uani 1 1 d . A 1
C2 C 0.1887(3) 0.1701(2) 0.1182(2) 0.0622(12) Uani 1 1 d . A 1
H2A H 0.1781 0.1377 0.085 0.075 Uiso 1 1 calc R A 1
H2B H 0.2394 0.1807 0.1163 0.075 Uiso 1 1 calc R A 1
C3 C 0.1452(3) 0.2345(3) 0.1077(2) 0.0791(16) Uani 1 1 d . A 1
H3A H 0.1138 0.2291 0.0716 0.095 Uiso 1 1 calc R A 1
H3B H 0.1769 0.2726 0.0998 0.095 Uiso 1 1 calc R A 1
C4 C 0.2874(2) -0.0123(2) 0.1436(2) 0.0567(11) Uani 1 1 d . A 1
H4 H 0.2478 -0.0404 0.1384 0.068 Uiso 1 1 calc R A 1
C5 C 0.3430(3) -0.0189(3) 0.1021(2) 0.0690(14) Uani 1 1 d . A 1
H5 H 0.3414 -0.0517 0.0705 0.083 Uiso 1 1 calc R A 1
C6 C 0.4010(3) 0.0230(3) 0.1073(2) 0.0650(13) Uani 1 1 d . A 1
H6 H 0.4391 0.0196 0.0791 0.078 Uiso 1 1 calc R A 1
C7 C 0.4018(2) 0.0701(2) 0.1547(2) 0.0555(11) Uani 1 1 d . A 1
H7 H 0.4404 0.0995 0.1588 0.067 Uiso 1 1 calc R A 1
C8 C 0.3449(2) 0.0740(2) 0.19690(18) 0.0430(9) Uani 1 1 d . A 1
C9 C 0.3412(2) 0.12532(19) 0.24719(18) 0.0419(9) Uani 1 1 d . A 1
C10 C 0.3985(2) 0.1664(2) 0.2640(2) 0.0533(11) Uani 1 1 d . A 1
H10 H 0.4426 0.1608 0.2442 0.064 Uiso 1 1 calc R A 1
C11 C 0.3904(2) 0.2153(2) 0.3096(2) 0.0580(12) Uani 1 1 d . A 1
H11 H 0.429 0.2418 0.3222 0.07 Uiso 1 1 calc R A 1
C12 C 0.3237(2) 0.2241(2) 0.3361(2) 0.0553(11) Uani 1 1 d . A 1
H12 H 0.3159 0.2582 0.3657 0.066 Uiso 1 1 calc R A 1
C13 C 0.2688(2) 0.1817(2) 0.31823(19) 0.0479(10) Uani 1 1 d . A 1
H13 H 0.2241 0.1879 0.3366 0.058 Uiso 1 1 calc R A 1
C111 C 0.2266(2) 0.06096(19) 0.40455(18) 0.0429(9) Uani 1 1 d . A 1
C112 C 0.2971(2) 0.0681(2) 0.42446(19) 0.0528(10) Uani 1 1 d . A 1
H112 H 0.3328 0.0411 0.4069 0.063 Uiso 1 1 calc R A 1
C113 C 0.3145(3) 0.1157(2) 0.4706(2) 0.0614(12) Uani 1 1 d . A 1
H113 H 0.3619 0.1201 0.4836 0.074 Uiso 1 1 calc R A 1
C114 C 0.2631(3) 0.1559(3) 0.4970(2) 0.0683(13) Uani 1 1 d . A 1
H114 H 0.2753 0.1873 0.5279 0.082 Uiso 1 1 calc R A 1
C115 C 0.1928(3) 0.1496(2) 0.4774(2) 0.0602(12) Uani 1 1 d . A 1
H115 H 0.1576 0.1772 0.4948 0.072 Uiso 1 1 calc R A 1
C116 C 0.1749(2) 0.1024(2) 0.43218(18) 0.0506(10) Uani 1 1 d . A 1
H116 H 0.1273 0.098 0.4198 0.061 Uiso 1 1 calc R A 1
C121 C 0.2628(2) -0.0683(2) 0.35563(19) 0.0474(10) Uani 1 1 d . A 1
C122 C 0.3192(2) -0.0817(2) 0.3152(2) 0.0592(12) Uani 1 1 d . A 1
H122 H 0.3261 -0.0548 0.2796 0.071 Uiso 1 1 calc R A 1
C123 C 0.3656(3) -0.1351(3) 0.3273(3) 0.0744(15) Uani 1 1 d . A 1
H123 H 0.4033 -0.1435 0.2997 0.089 Uiso 1 1 calc R A 1
C124 C 0.3568(3) -0.1753(3) 0.3791(3) 0.0746(15) Uani 1 1 d . A 1
H124 H 0.3881 -0.2111 0.3867 0.089 Uiso 1 1 calc R A 1
C125 C 0.3016(3) -0.1626(2) 0.4196(3) 0.0725(14) Uani 1 1 d . A 1
H125 H 0.2954 -0.1899 0.4549 0.087 Uiso 1 1 calc R A 1
C126 C 0.2541(3) -0.1089(2) 0.4085(2) 0.0606(12) Uani 1 1 d . A 1
H126 H 0.2168 -0.1005 0.4366 0.073 Uiso 1 1 calc R A 1
C131 C 0.1162(2) -0.0290(2) 0.36881(19) 0.0499(10) Uani 1 1 d . A 1
H13A H 0.1205 -0.0389 0.4135 0.06 Uiso 1 1 calc R A 1
H13B H 0.08 0.0059 0.3638 0.06 Uiso 1 1 calc R A 1
C132 C 0.0914(2) -0.0938(2) 0.3340(2) 0.0541(11) Uani 1 1 d . A 1
H13C H 0.1305 -0.11 0.3078 0.065 Uiso 1 1 calc R A 1
H13D H 0.0812 -0.1287 0.3651 0.065 Uiso 1 1 calc R A 1
C211 C 0.0742(2) 0.0297(2) 0.12969(19) 0.0457(9) Uani 1 1 d . A 1
C212 C 0.1061(2) 0.0175(2) 0.07172(19) 0.0529(10) Uani 1 1 d . A 1
H212 H 0.1427 -0.0144 0.0686 0.063 Uiso 1 1 calc R A 1
C213 C 0.0841(3) 0.0526(2) 0.0181(2) 0.0629(12) Uani 1 1 d . A 1
H213 H 0.1047 0.0427 -0.0207 0.075 Uiso 1 1 calc R A 1
C214 C 0.0319(3) 0.1016(3) 0.0223(2) 0.0717(14) Uani 1 1 d . A 1
H214 H 0.0183 0.1262 -0.0132 0.086 Uiso 1 1 calc R A 1
C215 C 0.0003(3) 0.1137(3) 0.0795(2) 0.0684(13) Uani 1 1 d . A 1
H215 H -0.0356 0.1463 0.0825 0.082 Uiso 1 1 calc R A 1
C216 C 0.0207(2) 0.0785(2) 0.1323(2) 0.0602(12) Uani 1 1 d . A 1
H216 H -0.0017 0.0875 0.1706 0.072 Uiso 1 1 calc R A 1
C221 C 0.1241(2) -0.0966(2) 0.17493(19) 0.0465(9) Uani 1 1 d . A 1
C222 C 0.1817(2) -0.1354(2) 0.19557(19) 0.0486(10) Uani 1 1 d . A 1
H222 H 0.2165 -0.116 0.2212 0.058 Uiso 1 1 calc R A 1
C223 C 0.1874(2) -0.2033(2) 0.1779(2) 0.0589(12) Uani 1 1 d . A 1
H223 H 0.2255 -0.2295 0.1924 0.071 Uiso 1 1 calc R A 1
C224 C 0.1366(3) -0.2318(2) 0.1388(2) 0.0621(12) Uani 1 1 d . A 1
H224 H 0.1411 -0.2768 0.1263 0.075 Uiso 1 1 calc R A 1
C225 C 0.0797(3) -0.1942(2) 0.1182(2) 0.0628(12) Uani 1 1 d . A 1
H225 H 0.0453 -0.2137 0.0921 0.075 Uiso 1 1 calc R A 1
C226 C 0.0734(2) -0.1271(2) 0.1364(2) 0.0552(11) Uani 1 1 d . A 1
H226 H 0.0344 -0.1019 0.1225 0.066 Uiso 1 1 calc R A 1
C231 C 0.0260(2) -0.0231(2) 0.2482(2) 0.0533(10) Uani 1 1 d . A 1
H23A H 0.0167 0.0173 0.273 0.064 Uiso 1 1 calc R A 1
H23B H -0.0134 -0.0281 0.2187 0.064 Uiso 1 1 calc R A 1
C232 C 0.0255(2) -0.0843(2) 0.2927(2) 0.0571(11) Uani 1 1 d . A 1
H23C H -0.0159 -0.0805 0.32 0.069 Uiso 1 1 calc R A 1
H23D H 0.0194 -0.125 0.2675 0.069 Uiso 1 1 calc R A 1
Cl1 Cl -0.01973(9) 0.33494(8) 0.00424(7) 0.0862(4) Uani 1 1 d . B 1
O1 O 0.0138(4) 0.3867(4) 0.0349(4) 0.253(5) Uani 1 1 d . B 1
O4 O -0.0928(3) 0.3432(4) 0.0016(3) 0.177(3) Uani 1 1 d . B 1
O3 O 0.0066(3) 0.3292(4) -0.0559(3) 0.193(3) Uani 1 1 d . B 1
O2 O -0.0075(6) 0.2805(4) 0.0330(5) 0.316(6) Uani 1 1 d . B 1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.116(3) . ?
Ru1 N3 2.138(3) . ?
Ru1 N1 2.152(3) . ?
Ru1 P1 2.3094(11) . ?
Ru1 P2 2.3296(11) . ?
Ru1 S1 2.4375(11) . ?
N1 C1 1.305(5) . ?
N1 C2 1.442(5) . ?
N2 C4 1.343(5) . ?
N2 C8 1.368(5) . ?
N3 C13 1.344(5) . ?
N3 C9 1.351(5) . ?
P1 C131 1.831(4) . ?
P1 C111 1.834(4) . ?
P1 C121 1.844(4) . ?
P2 C211 1.834(4) . ?
P2 C221 1.844(4) . ?
P2 C231 1.853(4) . ?
S1 C1 1.728(5) . ?
S2 C1 1.737(4) . ?
S2 C3 1.819(5) . ?
C2 C3 1.523(7) . ?
C4 C5 1.367(6) . ?
C5 C6 1.366(6) . ?
C6 C7 1.369(6) . ?
C7 C8 1.390(5) . ?
C8 C9 1.470(5) . ?
C9 C10 1.387(6) . ?
C10 C11 1.373(6) . ?
C11 C12 1.378(6) . ?
C12 C13 1.374(6) . ?
C111 C112 1.390(6) . ?
C111 C116 1.393(5) . ?
C112 C113 1.393(6) . ?
C113 C114 1.364(7) . ?
C114 C115 1.382(6) . ?
C115 C116 1.377(6) . ?
C121 C122 1.384(6) . ?
C121 C126 1.387(6) . ?
C122 C123 1.386(6) . ?
C123 C124 1.364(7) . ?
C124 C125 1.365(7) . ?
C125 C126 1.400(6) . ?
C131 C132 1.546(6) . ?
C132 C232 1.521(6) . ?
C211 C212 1.386(5) . ?
C211 C216 1.388(6) . ?
C212 C213 1.392(6) . ?
C213 C214 1.375(7) . ?
C214 C215 1.369(7) . ?
C215 C216 1.371(6) . ?
C221 C226 1.387(6) . ?
C221 C222 1.390(6) . ?
C222 C223 1.394(6) . ?
C223 C224 1.379(6) . ?
C224 C225 1.366(6) . ?
C225 C226 1.381(6) . ?
C231 C232 1.532(6) . ?
Cl1 O2 1.254(6) . ?
Cl1 O1 1.361(5) . ?
Cl1 O3 1.371(5) . ?
Cl1 O4 1.374(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N3 77.27(12) . . ?
N2 Ru1 N1 90.58(13) . . ?
N3 Ru1 N1 82.96(12) . . ?
N2 Ru1 P1 107.35(9) . . ?
N3 Ru1 P1 91.70(9) . . ?
N1 Ru1 P1 159.74(10) . . ?
N2 Ru1 P2 100.44(9) . . ?
N3 Ru1 P2 173.83(9) . . ?
N1 Ru1 P2 91.37(9) . . ?
P1 Ru1 P2 94.46(4) . . ?
N2 Ru1 S1 156.34(9) . . ?
N3 Ru1 S1 90.93(9) . . ?
N1 Ru1 S1 67.41(10) . . ?
P1 Ru1 S1 93.26(4) . . ?
P2 Ru1 S1 89.13(4) . . ?
C1 N1 C2 114.3(4) . . ?
C1 N1 Ru1 99.5(3) . . ?
C2 N1 Ru1 146.1(3) . . ?
C4 N2 C8 116.7(3) . . ?
C4 N2 Ru1 126.6(3) . . ?
C8 N2 Ru1 115.0(3) . . ?
C13 N3 C9 117.8(3) . . ?
C13 N3 Ru1 126.7(3) . . ?
C9 N3 Ru1 115.5(2) . . ?
C131 P1 C111 100.74(18) . . ?
C131 P1 C121 102.1(2) . . ?
C111 P1 C121 100.64(18) . . ?
C131 P1 Ru1 115.07(14) . . ?
C111 P1 Ru1 110.72(13) . . ?
C121 P1 Ru1 124.34(14) . . ?
C211 P2 C221 100.38(18) . . ?
C211 P2 C231 101.88(19) . . ?
C221 P2 C231 98.67(19) . . ?
C211 P2 Ru1 109.29(13) . . ?
C221 P2 Ru1 125.20(13) . . ?
C231 P2 Ru1 117.93(14) . . ?
C1 S1 Ru1 78.56(15) . . ?
C1 S2 C3 90.4(2) . . ?
N1 C1 S1 114.2(3) . . ?
N1 C1 S2 117.2(3) . . ?
S1 C1 S2 128.6(3) . . ?
N1 C2 C3 110.5(4) . . ?
C2 C3 S2 107.6(3) . . ?
N2 C4 C5 123.8(4) . . ?
C6 C5 C4 119.5(4) . . ?
C5 C6 C7 118.5(4) . . ?
C6 C7 C8 120.1(4) . . ?
N2 C8 C7 121.3(4) . . ?
N2 C8 C9 115.9(3) . . ?
C7 C8 C9 122.7(4) . . ?
N3 C9 C10 121.2(4) . . ?
N3 C9 C8 115.4(3) . . ?
C10 C9 C8 123.4(4) . . ?
C11 C10 C9 120.3(4) . . ?
C10 C11 C12 118.4(4) . . ?
C13 C12 C11 119.0(4) . . ?
N3 C13 C12 123.2(4) . . ?
C112 C111 C116 118.0(4) . . ?
C112 C111 P1 121.8(3) . . ?
C116 C111 P1 120.1(3) . . ?
C111 C112 C113 120.2(4) . . ?
C114 C113 C112 120.9(4) . . ?
C113 C114 C115 119.6(4) . . ?
C116 C115 C114 120.1(4) . . ?
C115 C116 C111 121.3(4) . . ?
C122 C121 C126 118.7(4) . . ?
C122 C121 P1 120.2(3) . . ?
C126 C121 P1 121.1(3) . . ?
C121 C122 C123 120.4(5) . . ?
C124 C123 C122 120.9(5) . . ?
C123 C124 C125 119.4(5) . . ?
C124 C125 C126 120.8(5) . . ?
C121 C126 C125 119.8(5) . . ?
C132 C131 P1 113.1(3) . . ?
C232 C132 C131 114.5(4) . . ?
C212 C211 C216 117.7(4) . . ?
C212 C211 P2 121.2(3) . . ?
C216 C211 P2 120.7(3) . . ?
C211 C212 C213 120.7(4) . . ?
C214 C213 C212 120.4(5) . . ?
C215 C214 C213 119.0(5) . . ?
C214 C215 C216 121.0(5) . . ?
C215 C216 C211 121.2(4) . . ?
C226 C221 C222 118.4(4) . . ?
C226 C221 P2 119.1(3) . . ?
C222 C221 P2 122.3(3) . . ?
C221 C222 C223 120.1(4) . . ?
C224 C223 C222 119.9(4) . . ?
C225 C224 C223 120.5(4) . . ?
C224 C225 C226 119.7(4) . . ?
C225 C226 C221 121.3(4) . . ?
C232 C231 P2 116.6(3) . . ?
C132 C232 C231 116.6(4) . . ?
O2 Cl1 O1 109.0(7) . . ?
O2 Cl1 O3 108.4(7) . . ?
O1 Cl1 O3 110.0(4) . . ?
O2 Cl1 O4 107.5(6) . . ?
O1 Cl1 O4 112.7(5) . . ?
O3 Cl1 O4 109.1(4) . . ?
####################################################################### 
# 
# 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_s93
_database_code_depnum_ccdc_archive 'CCDC 1485378'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_audit_creation_date             2013-12-09T15:13:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Compound X'
_chemical_formula_moiety         'C42 H41 N6 P2 Ru S, F6 P'
_chemical_formula_sum            'C42 H41 F6 N6 P3 Ru S'
_chemical_formula_weight         969.85

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  -P2ac2ab
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.3678(8)
_cell_length_b                   20.3902(5)
_cell_length_c                   22.2064(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8316.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    19273
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      25.682

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.085
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.066
1 -8 0 0.026
0 1 0 0.035
0 0 1 0.05
0 0 -1 0.054
-3 0 1 0.051

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.61
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.9582

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.437651E-1
_diffrn_orient_matrix_ub_12      0.02692
_diffrn_orient_matrix_ub_13      0.103182E-1
_diffrn_orient_matrix_ub_21      -0.30216E-1
_diffrn_orient_matrix_ub_22      0.271517E-1
_diffrn_orient_matrix_ub_23      0.279587E-1
_diffrn_orient_matrix_ub_31      0.116476E-1
_diffrn_orient_matrix_ub_32      -0.307137E-1
_diffrn_orient_matrix_ub_33      0.03376
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_number            26718
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_full        25.59
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             7787
_reflns_number_gt                4924
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0694P)²+3.0178P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7787
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.207192(19) 0.064835(16) 0.260595(17) 0.04386(13) Uani 1 1 d . . .
S1 S 0.11329(7) 0.13511(6) 0.22285(6) 0.0544(3) Uani 1 1 d . . .
P1 P 0.11771(7) 0.00064(5) 0.30656(6) 0.0482(3) Uani 1 1 d . . .
P2 P 0.20837(7) 0.00584(6) 0.17212(6) 0.0514(3) Uani 1 1 d . . .
N11 N 0.2899(2) 0.12980(17) 0.22908(17) 0.0477(9) Uani 1 1 d . . .
N21 N 0.3001(2) 0.03410(18) 0.30983(17) 0.0504(9) Uani 1 1 d . . .
N1 N 0.1834(2) 0.14626(17) 0.32140(17) 0.0486(9) Uani 1 1 d . . .
N4 N 0.2542(2) 0.1419(2) 0.40760(19) 0.0670(12) Uani 1 1 d . . .
H6A H 0.2733 0.106 0.395 0.08 Uiso 1 1 calc R . .
H6B H 0.2675 0.1582 0.4416 0.08 Uiso 1 1 calc R . .
N2 N 0.1007(2) 0.23479(18) 0.3019(2) 0.0637(11) Uani 1 1 d . . .
N3 N 0.0893(3) 0.3195(2) 0.3693(3) 0.0964(18) Uani 1 1 d . . .
H5A H 0.0587 0.3369 0.3447 0.116 Uiso 1 1 calc R . .
H5B H 0.0998 0.3389 0.4025 0.116 Uiso 1 1 calc R . .
C1 C 0.0303(3) -0.0103(2) 0.2667(2) 0.0576(13) Uani 1 1 d . . .
H1A H -0.008 -0.0144 0.2965 0.069 Uiso 1 1 calc R . .
H1B H 0.0205 0.0291 0.2436 0.069 Uiso 1 1 calc R . .
C2 C 0.0256(3) -0.0694(3) 0.2240(3) 0.0691(15) Uani 1 1 d . . .
H2A H 0.0184 -0.1085 0.2482 0.083 Uiso 1 1 calc R . .
H2B H -0.0175 -0.0641 0.1992 0.083 Uiso 1 1 calc R . .
C3 C 0.0903(3) -0.0816(3) 0.1823(3) 0.0731(16) Uani 1 1 d . . .
H3A H 0.1301 -0.0989 0.2062 0.088 Uiso 1 1 calc R . .
H3B H 0.0767 -0.115 0.1534 0.088 Uiso 1 1 calc R . .
C4 C 0.1175(3) -0.0222(3) 0.1483(2) 0.0670(14) Uani 1 1 d . . .
H4A H 0.0831 0.0134 0.1536 0.08 Uiso 1 1 calc R . .
H4B H 0.1191 -0.0327 0.1057 0.08 Uiso 1 1 calc R . .
C9 C 0.3553(3) 0.1238(2) 0.2560(2) 0.0508(11) Uani 1 1 d . . .
C12 C 0.2821(3) 0.1774(2) 0.1876(2) 0.0570(13) Uani 1 1 d . . .
H12 H 0.2368 0.1827 0.1695 0.068 Uiso 1 1 calc R . .
C13 C 0.3378(3) 0.2186(2) 0.1708(2) 0.0659(14) Uani 1 1 d . . .
H13 H 0.33 0.251 0.1421 0.079 Uiso 1 1 calc R . .
C14 C 0.4045(3) 0.2113(2) 0.1968(3) 0.0715(15) Uani 1 1 d . . .
H14 H 0.4434 0.2375 0.185 0.086 Uiso 1 1 calc R . .
C15 C 0.4132(3) 0.1639(2) 0.2412(3) 0.0644(14) Uani 1 1 d . . .
H15 H 0.4577 0.1592 0.2608 0.077 Uiso 1 1 calc R . .
C22 C 0.3014(3) -0.0100(2) 0.3550(2) 0.0584(13) Uani 1 1 d . . .
H22 H 0.2613 -0.0373 0.36 0.07 Uiso 1 1 calc R . .
C23 C 0.3587(3) -0.0168(2) 0.3938(2) 0.0680(15) Uani 1 1 d . . .
H23 H 0.3574 -0.0483 0.4241 0.082 Uiso 1 1 calc R . .
C24 C 0.4184(3) 0.0235(3) 0.3877(3) 0.0733(16) Uani 1 1 d . . .
H24 H 0.4575 0.0203 0.4142 0.088 Uiso 1 1 calc R . .
C25 C 0.4190(3) 0.0684(3) 0.3420(2) 0.0638(13) Uani 1 1 d . . .
H25 H 0.4591 0.0956 0.3367 0.077 Uiso 1 1 calc R . .
C26 C 0.3601(2) 0.0735(2) 0.3037(2) 0.0513(12) Uani 1 1 d . . .
C31 C 0.1326(3) 0.1784(2) 0.2881(2) 0.0524(12) Uani 1 1 d . . .
C32 C 0.1212(3) 0.2610(2) 0.3555(3) 0.0664(14) Uani 1 1 d . . .
C33 C 0.1716(3) 0.2311(2) 0.3930(2) 0.0636(14) Uani 1 1 d . . .
H33 H 0.1838 0.2496 0.4299 0.076 Uiso 1 1 calc R . .
C34 C 0.2033(3) 0.1727(2) 0.3742(2) 0.0549(12) Uani 1 1 d . . .
C111 C 0.08733(18) 0.04035(14) 0.37668(12) 0.0515(12) Uani 1 1 d G . .
C112 C 0.03540(18) 0.08984(16) 0.37379(13) 0.0599(13) Uani 1 1 d G . .
H112 H 0.0128 0.0995 0.3374 0.072 Uiso 1 1 calc R . .
C113 C 0.01721(19) 0.12488(15) 0.42532(17) 0.0769(16) Uani 1 1 d G . .
H113 H -0.0175 0.158 0.4234 0.092 Uiso 1 1 calc R . .
C114 C 0.0510(2) 0.11044(18) 0.47976(14) 0.0867(19) Uani 1 1 d G . .
H114 H 0.0388 0.1339 0.5142 0.104 Uiso 1 1 calc R . .
C115 C 0.1029(2) 0.06096(19) 0.48266(12) 0.0860(19) Uani 1 1 d G . .
H115 H 0.1255 0.0513 0.5191 0.103 Uiso 1 1 calc R . .
C116 C 0.12108(18) 0.02591(15) 0.43112(15) 0.0677(14) Uani 1 1 d G . .
H116 H 0.1558 -0.0072 0.4331 0.081 Uiso 1 1 calc R . .
C121 C 0.13078(18) -0.08500(10) 0.33153(15) 0.0563(13) Uani 1 1 d G . .
C122 C 0.07866(17) -0.11345(15) 0.36864(16) 0.0673(15) Uani 1 1 d G . .
H122 H 0.042 -0.0878 0.3853 0.081 Uiso 1 1 calc R . .
C123 C 0.0813(2) -0.18027(15) 0.38080(16) 0.0782(17) Uani 1 1 d G . .
H123 H 0.0464 -0.1993 0.4056 0.094 Uiso 1 1 calc R . .
C124 C 0.1361(2) -0.21866(11) 0.35585(17) 0.0774(17) Uani 1 1 d G . .
H124 H 0.1379 -0.2634 0.364 0.093 Uiso 1 1 calc R . .
C125 C 0.18822(19) -0.19022(14) 0.31874(16) 0.0721(16) Uani 1 1 d G . .
H125 H 0.2249 -0.2159 0.302 0.086 Uiso 1 1 calc R . .
C126 C 0.18557(16) -0.12339(15) 0.30658(14) 0.0590(13) Uani 1 1 d G . .
H126 H 0.2204 -0.1044 0.2818 0.071 Uiso 1 1 calc R . .
C211 C 0.23347(18) 0.05810(15) 0.10728(13) 0.0566(12) Uani 1 1 d G . .
C212 C 0.18070(15) 0.09606(18) 0.07903(16) 0.0710(15) Uani 1 1 d G . .
H212 H 0.1326 0.094 0.0919 0.085 Uiso 1 1 calc R . .
C213 C 0.1999(2) 0.13703(18) 0.03159(16) 0.0877(19) Uani 1 1 d G . .
H213 H 0.1646 0.1624 0.0127 0.105 Uiso 1 1 calc R . .
C214 C 0.2718(3) 0.14004(18) 0.01240(15) 0.0883(19) Uani 1 1 d G . .
H214 H 0.2847 0.1675 -0.0193 0.106 Uiso 1 1 calc R . .
C215 C 0.32461(18) 0.1021(2) 0.04065(17) 0.0807(17) Uani 1 1 d G . .
H215 H 0.3727 0.1041 0.0278 0.097 Uiso 1 1 calc R . .
C216 C 0.30542(16) 0.06111(16) 0.08809(16) 0.0630(13) Uani 1 1 d G . .
H216 H 0.3407 0.0357 0.107 0.076 Uiso 1 1 calc R . .
C221 C 0.26630(19) -0.06647(14) 0.15792(16) 0.0599(13) Uani 1 1 d G . .
C222 C 0.3226(2) -0.08183(17) 0.19727(15) 0.0713(15) Uani 1 1 d G . .
H222 H 0.3321 -0.0549 0.2302 0.086 Uiso 1 1 calc R . .
C223 C 0.3648(2) -0.13740(19) 0.18743(19) 0.092(2) Uani 1 1 d G . .
H223 H 0.4025 -0.1477 0.2138 0.11 Uiso 1 1 calc R . .
C224 C 0.3507(2) -0.17760(15) 0.1382(2) 0.0867(19) Uani 1 1 d G . .
H224 H 0.3789 -0.2148 0.1317 0.104 Uiso 1 1 calc R . .
C225 C 0.2944(3) -0.16223(17) 0.09890(16) 0.090(2) Uani 1 1 d G . .
H225 H 0.2849 -0.1891 0.066 0.108 Uiso 1 1 calc R . .
C226 C 0.2522(2) -0.10667(18) 0.10873(15) 0.0800(17) Uani 1 1 d G . .
H226 H 0.2145 -0.0964 0.0824 0.096 Uiso 1 1 calc R . .
P P 0.44753(13) 0.32813(9) 0.00535(8) 0.0933(6) Uani 1 1 d . . .
F1 F 0.3838(4) 0.2792(3) -0.0101(3) 0.213(3) Uani 1 1 d . . .
F2 F 0.5049(4) 0.2728(3) 0.0055(2) 0.182(3) Uani 1 1 d . . .
F3 F 0.4594(3) 0.3367(2) -0.06349(19) 0.160(2) Uani 1 1 d . . .
F4 F 0.5057(3) 0.3785(2) 0.0224(3) 0.169(2) Uani 1 1 d . . .
F5 F 0.3916(3) 0.3873(3) 0.0040(2) 0.156(2) Uani 1 1 d . . .
F6 F 0.4318(3) 0.3157(2) 0.07389(18) 0.1312(15) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N21 2.121(4) . ?
Ru N11 2.134(4) . ?
Ru N1 2.184(4) . ?
Ru P2 2.3038(13) . ?
Ru P1 2.3360(13) . ?
Ru S1 2.3939(12) . ?
S1 C31 1.734(5) . ?
P1 C111 1.842(3) . ?
P1 C1 1.848(5) . ?
P1 C121 1.848(2) . ?
P2 C4 1.842(5) . ?
P2 C221 1.845(3) . ?
P2 C211 1.850(3) . ?
N11 C12 1.346(6) . ?
N11 C9 1.346(6) . ?
N21 C22 1.347(6) . ?
N21 C26 1.371(6) . ?
N1 C34 1.341(6) . ?
N1 C31 1.359(6) . ?
N4 C34 1.349(6) . ?
N4 H6A 0.86 . ?
N4 H6B 0.86 . ?
N2 C31 1.327(6) . ?
N2 C32 1.358(7) . ?
N3 C32 1.362(6) . ?
N3 H5A 0.86 . ?
N3 H5B 0.86 . ?
C1 C2 1.536(7) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C3 1.526(8) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C4 1.512(7) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C9 C15 1.381(7) . ?
C9 C26 1.479(7) . ?
C12 C13 1.375(7) . ?
C12 H12 0.93 . ?
C13 C14 1.363(7) . ?
C13 H13 0.93 . ?
C14 C15 1.390(7) . ?
C14 H14 0.93 . ?
C15 H15 0.93 . ?
C22 C23 1.369(7) . ?
C22 H22 0.93 . ?
C23 C24 1.376(8) . ?
C23 H23 0.93 . ?
C24 C25 1.367(7) . ?
C24 H24 0.93 . ?
C25 C26 1.380(7) . ?
C25 H25 0.93 . ?
C32 C33 1.386(7) . ?
C33 C34 1.388(6) . ?
C33 H33 0.93 . ?
C111 C112 1.39 . ?
C111 C116 1.39 . ?
C112 C113 1.39 . ?
C112 H112 0.93 . ?
C113 C114 1.39 . ?
C113 H113 0.93 . ?
C114 C115 1.39 . ?
C114 H114 0.93 . ?
C115 C116 1.39 . ?
C115 H115 0.93 . ?
C116 H116 0.93 . ?
C121 C122 1.39 . ?
C121 C126 1.39 . ?
C122 C123 1.39 . ?
C122 H122 0.93 . ?
C123 C124 1.39 . ?
C123 H123 0.93 . ?
C124 C125 1.39 . ?
C124 H124 0.93 . ?
C125 C126 1.39 . ?
C125 H125 0.93 . ?
C126 H126 0.93 . ?
C211 C212 1.39 . ?
C211 C216 1.39 . ?
C212 C213 1.39 . ?
C212 H212 0.93 . ?
C213 C214 1.39 . ?
C213 H213 0.93 . ?
C214 C215 1.39 . ?
C214 H214 0.93 . ?
C215 C216 1.39 . ?
C215 H215 0.93 . ?
C216 H216 0.93 . ?
C221 C222 1.39 . ?
C221 C226 1.39 . ?
C222 C223 1.39 . ?
C222 H222 0.93 . ?
C223 C224 1.39 . ?
C223 H223 0.93 . ?
C224 C225 1.39 . ?
C224 H224 0.93 . ?
C225 C226 1.39 . ?
C225 H225 0.93 . ?
C226 H226 0.93 . ?
P F4 1.529(6) . ?
P F2 1.544(5) . ?
P F3 1.554(5) . ?
P F6 1.570(4) . ?
P F1 1.577(6) . ?
P F5 1.585(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Ru N11 77.28(14) . . ?
N21 Ru N1 93.82(14) . . ?
N11 Ru N1 82.72(13) . . ?
N21 Ru P2 106.13(10) . . ?
N11 Ru P2 92.16(10) . . ?
N1 Ru P2 157.82(11) . . ?
N21 Ru P1 100.08(11) . . ?
N11 Ru P1 172.84(10) . . ?
N1 Ru P1 90.87(10) . . ?
P2 Ru P1 94.97(5) . . ?
N21 Ru S1 159.53(10) . . ?
N11 Ru S1 91.53(10) . . ?
N1 Ru S1 67.51(11) . . ?
P2 Ru S1 91.19(5) . . ?
P1 Ru S1 88.94(4) . . ?
C31 S1 Ru 82.22(16) . . ?
C111 P1 C1 101.2(2) . . ?
C111 P1 C121 101.61(15) . . ?
C1 P1 C121 98.21(19) . . ?
C111 P1 Ru 109.65(12) . . ?
C1 P1 Ru 118.02(17) . . ?
C121 P1 Ru 124.70(12) . . ?
C4 P2 C221 103.0(2) . . ?
C4 P2 C211 100.4(2) . . ?
C221 P2 C211 100.57(17) . . ?
C4 P2 Ru 113.51(18) . . ?
C221 P2 Ru 124.63(13) . . ?
C211 P2 Ru 111.43(12) . . ?
C12 N11 C9 117.7(4) . . ?
C12 N11 Ru 126.6(3) . . ?
C9 N11 Ru 115.7(3) . . ?
C22 N21 C26 116.8(4) . . ?
C22 N21 Ru 126.6(3) . . ?
C26 N21 Ru 115.0(3) . . ?
C34 N1 C31 117.9(4) . . ?
C34 N1 Ru 142.4(3) . . ?
C31 N1 Ru 99.6(3) . . ?
C34 N4 H6A 120 . . ?
C34 N4 H6B 120 . . ?
H6A N4 H6B 120 . . ?
C31 N2 C32 114.9(4) . . ?
C32 N3 H5A 120 . . ?
C32 N3 H5B 120 . . ?
H5A N3 H5B 120 . . ?
C2 C1 P1 116.1(4) . . ?
C2 C1 H1A 108.3 . . ?
P1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
P1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 H2A 108 . . ?
C1 C2 H2A 108 . . ?
C3 C2 H2B 108 . . ?
C1 C2 H2B 108 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 C2 115.6(5) . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 P2 113.9(4) . . ?
C3 C4 H4A 108.8 . . ?
P2 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
P2 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N11 C9 C15 121.9(5) . . ?
N11 C9 C26 115.7(4) . . ?
C15 C9 C26 122.3(5) . . ?
N11 C12 C13 123.1(5) . . ?
N11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 119.2(5) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.7(5) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C9 C15 C14 119.4(5) . . ?
C9 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N21 C22 C23 123.4(5) . . ?
N21 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 118.6(5) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N21 C26 C25 121.7(5) . . ?
N21 C26 C9 115.5(4) . . ?
C25 C26 C9 122.7(4) . . ?
N2 C31 N1 126.6(5) . . ?
N2 C31 S1 123.0(4) . . ?
N1 C31 S1 110.5(3) . . ?
N2 C32 N3 114.9(5) . . ?
N2 C32 C33 122.5(4) . . ?
N3 C32 C33 122.5(5) . . ?
C32 C33 C34 118.5(5) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
N1 C34 N4 118.8(4) . . ?
N1 C34 C33 119.6(5) . . ?
N4 C34 C33 121.6(5) . . ?
C112 C111 C116 120 . . ?
C112 C111 P1 119.21(19) . . ?
C116 C111 P1 120.47(19) . . ?
C113 C112 C111 120 . . ?
C113 C112 H112 120 . . ?
C111 C112 H112 120 . . ?
C112 C113 C114 120 . . ?
C112 C113 H113 120 . . ?
C114 C113 H113 120 . . ?
C115 C114 C113 120 . . ?
C115 C114 H114 120 . . ?
C113 C114 H114 120 . . ?
C114 C115 C116 120 . . ?
C114 C115 H115 120 . . ?
C116 C115 H115 120 . . ?
C115 C116 C111 120 . . ?
C115 C116 H116 120 . . ?
C111 C116 H116 120 . . ?
C122 C121 C126 120 . . ?
C122 C121 P1 118.86(18) . . ?
C126 C121 P1 120.44(18) . . ?
C121 C122 C123 120 . . ?
C121 C122 H122 120 . . ?
C123 C122 H122 120 . . ?
C122 C123 C124 120 . . ?
C122 C123 H123 120 . . ?
C124 C123 H123 120 . . ?
C125 C124 C123 120 . . ?
C125 C124 H124 120 . . ?
C123 C124 H124 120 . . ?
C124 C125 C126 120 . . ?
C124 C125 H125 120 . . ?
C126 C125 H125 120 . . ?
C125 C126 C121 120 . . ?
C125 C126 H126 120 . . ?
C121 C126 H126 120 . . ?
C212 C211 C216 120 . . ?
C212 C211 P2 119.9(2) . . ?
C216 C211 P2 120.1(2) . . ?
C211 C212 C213 120 . . ?
C211 C212 H212 120 . . ?
C213 C212 H212 120 . . ?
C214 C213 C212 120 . . ?
C214 C213 H213 120 . . ?
C212 C213 H213 120 . . ?
C213 C214 C215 120 . . ?
C213 C214 H214 120 . . ?
C215 C214 H214 120 . . ?
C216 C215 C214 120 . . ?
C216 C215 H215 120 . . ?
C214 C215 H215 120 . . ?
C215 C216 C211 120 . . ?
C215 C216 H216 120 . . ?
C211 C216 H216 120 . . ?
C222 C221 C226 120 . . ?
C222 C221 P2 120.1(2) . . ?
C226 C221 P2 119.9(2) . . ?
C221 C222 C223 120 . . ?
C221 C222 H222 120 . . ?
C223 C222 H222 120 . . ?
C222 C223 C224 120 . . ?
C222 C223 H223 120 . . ?
C224 C223 H223 120 . . ?
C225 C224 C223 120 . . ?
C225 C224 H224 120 . . ?
C223 C224 H224 120 . . ?
C226 C225 C224 120 . . ?
C226 C225 H225 120 . . ?
C224 C225 H225 120 . . ?
C225 C226 C221 120 . . ?
C225 C226 H226 120 . . ?
C221 C226 H226 120 . . ?
F4 P F2 90.8(4) . . ?
F4 P F3 94.0(3) . . ?
F2 P F3 89.3(3) . . ?
F4 P F6 89.8(3) . . ?
F2 P F6 90.3(3) . . ?
F3 P F6 176.1(3) . . ?
F4 P F1 176.2(4) . . ?
F2 P F1 92.6(4) . . ?
F3 P F1 87.8(3) . . ?
F6 P F1 88.4(3) . . ?
F4 P F5 86.9(3) . . ?
F2 P F5 177.2(4) . . ?
F3 P F5 89.3(3) . . ?
F6 P F5 91.2(3) . . ?
F1 P F5 89.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21 Ru S1 C31 -23.3(4) . . . . ?
N11 Ru S1 C31 -79.31(18) . . . . ?
N1 Ru S1 C31 2.17(19) . . . . ?
P2 Ru S1 C31 -171.50(16) . . . . ?
P1 Ru S1 C31 93.55(16) . . . . ?
N21 Ru P1 C111 82.49(15) . . . . ?
N11 Ru P1 C111 14.8(9) . . . . ?
N1 Ru P1 C111 -11.54(15) . . . . ?
P2 Ru P1 C111 -170.13(12) . . . . ?
S1 Ru P1 C111 -79.03(12) . . . . ?
N21 Ru P1 C1 -162.4(2) . . . . ?
N11 Ru P1 C1 129.9(8) . . . . ?
N1 Ru P1 C1 103.6(2) . . . . ?
P2 Ru P1 C1 -55.01(18) . . . . ?
S1 Ru P1 C1 36.09(18) . . . . ?
N21 Ru P1 C121 -37.97(18) . . . . ?
N11 Ru P1 C121 -105.7(8) . . . . ?
N1 Ru P1 C121 -132.01(18) . . . . ?
P2 Ru P1 C121 69.41(15) . . . . ?
S1 Ru P1 C121 160.51(15) . . . . ?
N21 Ru P2 C4 139.9(2) . . . . ?
N11 Ru P2 C4 -142.7(2) . . . . ?
N1 Ru P2 C4 -66.8(3) . . . . ?
P1 Ru P2 C4 37.93(19) . . . . ?
S1 Ru P2 C4 -51.11(19) . . . . ?
N21 Ru P2 C221 13.17(19) . . . . ?
N11 Ru P2 C221 90.54(18) . . . . ?
N1 Ru P2 C221 166.5(3) . . . . ?
P1 Ru P2 C221 -88.84(16) . . . . ?
S1 Ru P2 C221 -177.88(16) . . . . ?
N21 Ru P2 C211 -107.54(16) . . . . ?
N11 Ru P2 C211 -30.17(16) . . . . ?
N1 Ru P2 C211 45.7(3) . . . . ?
P1 Ru P2 C211 150.44(13) . . . . ?
S1 Ru P2 C211 61.40(13) . . . . ?
N21 Ru N11 C12 179.5(4) . . . . ?
N1 Ru N11 C12 -84.8(4) . . . . ?
P2 Ru N11 C12 73.5(4) . . . . ?
P1 Ru N11 C12 -111.4(8) . . . . ?
S1 Ru N11 C12 -17.8(4) . . . . ?
N21 Ru N11 C9 -3.8(3) . . . . ?
N1 Ru N11 C9 91.8(3) . . . . ?
P2 Ru N11 C9 -109.9(3) . . . . ?
P1 Ru N11 C9 65.2(10) . . . . ?
S1 Ru N11 C9 158.9(3) . . . . ?
N11 Ru N21 C22 172.5(4) . . . . ?
N1 Ru N21 C22 90.9(4) . . . . ?
P2 Ru N21 C22 -98.9(4) . . . . ?
P1 Ru N21 C22 -0.7(4) . . . . ?
S1 Ru N21 C22 114.3(4) . . . . ?
N11 Ru N21 C26 7.8(3) . . . . ?
N1 Ru N21 C26 -73.9(3) . . . . ?
P2 Ru N21 C26 96.4(3) . . . . ?
P1 Ru N21 C26 -165.4(3) . . . . ?
S1 Ru N21 C26 -50.4(5) . . . . ?
N21 Ru N1 C34 -8.0(5) . . . . ?
N11 Ru N1 C34 -84.6(5) . . . . ?
P2 Ru N1 C34 -162.4(4) . . . . ?
P1 Ru N1 C34 92.2(5) . . . . ?
S1 Ru N1 C34 -179.3(5) . . . . ?
N21 Ru N1 C31 168.6(3) . . . . ?
N11 Ru N1 C31 91.9(3) . . . . ?
P2 Ru N1 C31 14.2(5) . . . . ?
P1 Ru N1 C31 -91.3(3) . . . . ?
S1 Ru N1 C31 -2.8(2) . . . . ?
C111 P1 C1 C2 -150.2(4) . . . . ?
C121 P1 C1 C2 -46.5(4) . . . . ?
Ru P1 C1 C2 90.2(4) . . . . ?
P1 C1 C2 C3 -44.7(6) . . . . ?
C1 C2 C3 C4 -48.2(7) . . . . ?
C2 C3 C4 P2 111.8(5) . . . . ?
C221 P2 C4 C3 59.4(4) . . . . ?
C211 P2 C4 C3 162.9(4) . . . . ?
Ru P2 C4 C3 -78.1(4) . . . . ?
C12 N11 C9 C15 -1.3(6) . . . . ?
Ru N11 C9 C15 -178.2(4) . . . . ?
C12 N11 C9 C26 176.5(4) . . . . ?
Ru N11 C9 C26 -0.4(5) . . . . ?
C9 N11 C12 C13 1.6(7) . . . . ?
Ru N11 C12 C13 178.2(4) . . . . ?
N11 C12 C13 C14 0.3(8) . . . . ?
C12 C13 C14 C15 -2.4(8) . . . . ?
N11 C9 C15 C14 -0.9(7) . . . . ?
C26 C9 C15 C14 -178.5(4) . . . . ?
C13 C14 C15 C9 2.7(8) . . . . ?
C26 N21 C22 C23 0.1(7) . . . . ?
Ru N21 C22 C23 -164.4(4) . . . . ?
N21 C22 C23 C24 0.7(8) . . . . ?
C22 C23 C24 C25 -1.2(8) . . . . ?
C23 C24 C25 C26 1.1(8) . . . . ?
C22 N21 C26 C25 -0.3(7) . . . . ?
Ru N21 C26 C25 166.0(4) . . . . ?
C22 N21 C26 C9 -176.7(4) . . . . ?
Ru N21 C26 C9 -10.5(5) . . . . ?
C24 C25 C26 N21 -0.3(8) . . . . ?
C24 C25 C26 C9 175.9(5) . . . . ?
N11 C9 C26 N21 7.2(6) . . . . ?
C15 C9 C26 N21 -175.0(4) . . . . ?
N11 C9 C26 C25 -169.2(4) . . . . ?
C15 C9 C26 C25 8.6(7) . . . . ?
C32 N2 C31 N1 -1.3(7) . . . . ?
C32 N2 C31 S1 178.5(4) . . . . ?
C34 N1 C31 N2 1.2(7) . . . . ?
Ru N1 C31 N2 -176.4(4) . . . . ?
C34 N1 C31 S1 -178.6(3) . . . . ?
Ru N1 C31 S1 3.8(3) . . . . ?
Ru S1 C31 N2 176.7(4) . . . . ?
Ru S1 C31 N1 -3.4(3) . . . . ?
C31 N2 C32 N3 179.0(5) . . . . ?
C31 N2 C32 C33 -0.2(8) . . . . ?
N2 C32 C33 C34 1.5(8) . . . . ?
N3 C32 C33 C34 -177.6(5) . . . . ?
C31 N1 C34 N4 -179.4(4) . . . . ?
Ru N1 C34 N4 -3.2(8) . . . . ?
C31 N1 C34 C33 0.3(7) . . . . ?
Ru N1 C34 C33 176.4(4) . . . . ?
C32 C33 C34 N1 -1.5(7) . . . . ?
C32 C33 C34 N4 178.1(5) . . . . ?
C1 P1 C111 C112 -43.0(2) . . . . ?
C121 P1 C111 C112 -143.9(2) . . . . ?
Ru P1 C111 C112 82.44(19) . . . . ?
C1 P1 C111 C116 143.6(2) . . . . ?
C121 P1 C111 C116 42.6(2) . . . . ?
Ru P1 C111 C116 -91.02(19) . . . . ?
C116 C111 C112 C113 0 . . . . ?
P1 C111 C112 C113 -173.5(3) . . . . ?
C111 C112 C113 C114 0 . . . . ?
C112 C113 C114 C115 0 . . . . ?
C113 C114 C115 C116 0 . . . . ?
C114 C115 C116 C111 0 . . . . ?
C112 C111 C116 C115 0 . . . . ?
P1 C111 C116 C115 173.4(3) . . . . ?
C111 P1 C121 C122 43.4(2) . . . . ?
C1 P1 C121 C122 -60.0(3) . . . . ?
Ru P1 C121 C122 167.41(15) . . . . ?
C111 P1 C121 C126 -146.2(2) . . . . ?
C1 P1 C121 C126 110.4(2) . . . . ?
Ru P1 C121 C126 -22.2(3) . . . . ?
C126 C121 C122 C123 0 . . . . ?
P1 C121 C122 C123 170.4(3) . . . . ?
C121 C122 C123 C124 0 . . . . ?
C122 C123 C124 C125 0 . . . . ?
C123 C124 C125 C126 0 . . . . ?
C124 C125 C126 C121 0 . . . . ?
C122 C121 C126 C125 0 . . . . ?
P1 C121 C126 C125 -170.3(3) . . . . ?
C4 P2 C211 C212 37.3(3) . . . . ?
C221 P2 C211 C212 142.8(2) . . . . ?
Ru P2 C211 C212 -83.27(19) . . . . ?
C4 P2 C211 C216 -144.9(3) . . . . ?
C221 P2 C211 C216 -39.4(2) . . . . ?
Ru P2 C211 C216 94.6(2) . . . . ?
C216 C211 C212 C213 0 . . . . ?
P2 C211 C212 C213 177.8(3) . . . . ?
C211 C212 C213 C214 0 . . . . ?
C212 C213 C214 C215 0 . . . . ?
C213 C214 C215 C216 0 . . . . ?
C214 C215 C216 C211 0 . . . . ?
C212 C211 C216 C215 0 . . . . ?
P2 C211 C216 C215 -177.8(3) . . . . ?
C4 P2 C221 C222 -142.9(3) . . . . ?
C211 P2 C221 C222 113.7(2) . . . . ?
Ru P2 C221 C222 -11.8(3) . . . . ?
C4 P2 C221 C226 35.2(3) . . . . ?
C211 P2 C221 C226 -68.2(2) . . . . ?
Ru P2 C221 C226 166.31(17) . . . . ?
C226 C221 C222 C223 0 . . . . ?
P2 C221 C222 C223 178.1(3) . . . . ?
C221 C222 C223 C224 0 . . . . ?
C222 C223 C224 C225 0 . . . . ?
C223 C224 C225 C226 0 . . . . ?
C224 C225 C226 C221 0 . . . . ?
C222 C221 C226 C225 0 . . . . ?
P2 C221 C226 C225 -178.1(3) . . . . ?

# END of CIF
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1484618'
loop_
_audit_author_name
_audit_author_address
'Rodrigo Correa'
;UNIVERSIDADE FEDERAL DE OURO PRETO
Brazil
;
_audit_update_record             
;
2018-10-30 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H45 F6 N4 O3 P3 Ru S'
_chemical_formula_weight         1041.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   10.0164(4)
_cell_length_b                   31.8519(14)
_cell_length_c                   14.9197(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.055(2)
_cell_angle_gamma                90
_cell_volume                     4686.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5962
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      20.14

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.550
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADDABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76595
_diffrn_reflns_av_unetI/netI     0.1266
_diffrn_reflns_av_R_equivalents  0.1752
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.279
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9602
_reflns_number_gt                4965
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9602
_refine_ls_number_parameters     566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1870
_refine_ls_wR_factor_gt          0.1657
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6569(6) 0.11413(17) 0.4066(4) 0.0436(15) Uani 1 1 d . . . . .
C2 C 0.4444(6) 0.13746(17) 0.4373(5) 0.0455(16) Uani 1 1 d . . . . .
C3 C 0.4947(7) 0.12850(17) 0.5335(4) 0.0451(15) Uani 1 1 d . . . . .
C4 C 0.4110(8) 0.1340(2) 0.5981(5) 0.0583(18) Uani 1 1 d . . . . .
H4 H 0.3239 0.1447 0.5806 0.070 Uiso 1 1 calc R U . . .
C5 C 0.4567(10) 0.1239(2) 0.6862(6) 0.080(2) Uani 1 1 d . . . . .
H5 H 0.3995 0.1264 0.7288 0.096 Uiso 1 1 calc R U . . .
C6 C 0.5889(10) 0.1097(3) 0.7132(5) 0.088(3) Uani 1 1 d . . . . .
H6 H 0.6197 0.1033 0.7742 0.106 Uiso 1 1 calc R U . . .
C7 C 0.6760(8) 0.1048(2) 0.6507(5) 0.068(2) Uani 1 1 d . . . . .
H7 H 0.7647 0.0956 0.6687 0.082 Uiso 1 1 calc R U . . .
C8 C 0.6248(7) 0.11433(19) 0.5596(5) 0.0517(16) Uani 1 1 d . . . . .
N3 N 0.3403(5) 0.15799(13) 0.1922(3) 0.0414(12) Uani 1 1 d . . . . .
C9 C 0.2209(6) 0.1407(2) 0.1550(5) 0.0605(19) Uani 1 1 d . . . . .
H9 H 0.2190 0.1123 0.1400 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1020(8) 0.1629(3) 0.1381(7) 0.108(4) Uani 1 1 d . . . . .
H10 H 0.0225 0.1505 0.1083 0.130 Uiso 1 1 calc R U . . .
C11 C 0.1033(9) 0.2031(3) 0.1659(8) 0.137(5) Uani 1 1 d . . . . .
H11 H 0.0227 0.2182 0.1591 0.164 Uiso 1 1 calc R U . . .
C12 C 0.2238(9) 0.2222(2) 0.2043(7) 0.103(3) Uani 1 1 d . . . . .
H12 H 0.2243 0.2501 0.2226 0.124 Uiso 1 1 calc R U . . .
C13 C 0.3427(6) 0.19982(19) 0.2154(5) 0.0543(17) Uani 1 1 d . . . . .
N4 N 0.5794(5) 0.19121(14) 0.2571(3) 0.0435(12) Uani 1 1 d . . . . .
C14 C 0.4740(7) 0.21804(18) 0.2487(4) 0.0482(16) Uani 1 1 d . . . . .
C15 C 0.4930(8) 0.2601(2) 0.2664(5) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.4189 0.2781 0.2604 0.086 Uiso 1 1 calc R U . . .
C16 C 0.6223(10) 0.2754(2) 0.2931(5) 0.085(3) Uani 1 1 d . . . . .
H16 H 0.6363 0.3039 0.3053 0.101 Uiso 1 1 calc R U . . .
C17 C 0.7301(8) 0.2483(2) 0.3014(5) 0.078(2) Uani 1 1 d . . . . .
H17 H 0.8186 0.2579 0.3190 0.093 Uiso 1 1 calc R U . . .
C18 C 0.7032(7) 0.2065(2) 0.2829(5) 0.0621(19) Uani 1 1 d . . . . .
H18 H 0.7760 0.1880 0.2888 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5978(6) 0.18545(17) 0.0554(4) 0.0445(15) Uani 1 1 d . . . . .
C20 C 0.4921(7) 0.21332(19) 0.0242(4) 0.0584(18) Uani 1 1 d . . . . .
H20 H 0.4035 0.2033 0.0137 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5143(9) 0.2545(2) 0.0086(6) 0.079(2) Uani 1 1 d . . . . .
H21 H 0.4421 0.2725 -0.0116 0.095 Uiso 1 1 calc R U . . .
C22 C 0.6453(10) 0.2693(2) 0.0233(6) 0.087(3) Uani 1 1 d . . . . .
H22 H 0.6613 0.2974 0.0121 0.105 Uiso 1 1 calc R U . . .
C23 C 0.7514(9) 0.2438(2) 0.0534(6) 0.092(3) Uani 1 1 d . . . . .
H23 H 0.8397 0.2540 0.0631 0.110 Uiso 1 1 calc R U . . .
C24 C 0.7251(8) 0.2014(2) 0.0699(5) 0.072(2) Uani 1 1 d . . . . .
H24 H 0.7975 0.1837 0.0914 0.087 Uiso 1 1 calc R U . . .
C25 C 0.7071(6) 0.10302(16) 0.0507(4) 0.0407(14) Uani 1 1 d . . . . .
C26 C 0.7433(8) 0.1100(2) -0.0325(5) 0.0633(19) Uani 1 1 d . . . . .
H26 H 0.6940 0.1294 -0.0714 0.076 Uiso 1 1 calc R U . . .
C27 C 0.8509(8) 0.0891(2) -0.0615(5) 0.068(2) Uani 1 1 d . . . . .
H27 H 0.8733 0.0943 -0.1184 0.082 Uiso 1 1 calc R U . . .
C28 C 0.9221(7) 0.0607(2) -0.0034(6) 0.063(2) Uani 1 1 d . . . . .
H28 H 0.9938 0.0462 -0.0211 0.076 Uiso 1 1 calc R U . . .
C29 C 0.8897(7) 0.0530(2) 0.0809(5) 0.0601(19) Uani 1 1 d . . . . .
H29 H 0.9400 0.0338 0.1198 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7830(6) 0.07389(17) 0.1079(4) 0.0459(15) Uani 1 1 d . . . . .
H30 H 0.7613 0.0685 0.1649 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4261(7) 0.11895(19) -0.0110(4) 0.0552(18) Uani 1 1 d . . . . .
H31A H 0.3437 0.1311 0.0036 0.066 Uiso 1 1 calc R U . . .
H31B H 0.4459 0.1339 -0.0638 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3941(7) 0.0742(2) -0.0398(4) 0.0607(19) Uani 1 1 d . . . . .
H32A H 0.4763 0.0614 -0.0532 0.073 Uiso 1 1 calc R U . . .
H32B H 0.3288 0.0747 -0.0961 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3377(7) 0.0457(2) 0.0282(5) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.2687 0.0611 0.0528 0.077 Uiso 1 1 calc R U . . .
H33B H 0.2940 0.0217 -0.0046 0.077 Uiso 1 1 calc R U . . .
C34 C 0.4431(6) 0.02972(17) 0.1073(4) 0.0514(17) Uani 1 1 d . . . . .
H34A H 0.5310 0.0308 0.0886 0.062 Uiso 1 1 calc R U . . .
H34B H 0.4235 0.0004 0.1169 0.062 Uiso 1 1 calc R U . . .
C35 C 0.2969(6) 0.04242(18) 0.2530(4) 0.0480(16) Uani 1 1 d . . . . .
C36 C 0.2398(7) 0.0028(2) 0.2378(5) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.2809 -0.0167 0.2051 0.079 Uiso 1 1 calc R U . . .
C37 C 0.1229(7) -0.0084(2) 0.2701(6) 0.080(2) Uani 1 1 d . . . . .
H37 H 0.0854 -0.0350 0.2586 0.096 Uiso 1 1 calc R U . . .
C38 C 0.0627(7) 0.0207(3) 0.3199(5) 0.080(2) Uani 1 1 d . . . . .
H38 H -0.0144 0.0134 0.3431 0.096 Uiso 1 1 calc R U . . .
C39 C 0.1163(7) 0.0600(2) 0.3348(5) 0.071(2) Uani 1 1 d . . . . .
H39 H 0.0750 0.0795 0.3675 0.085 Uiso 1 1 calc R U . . .
C40 C 0.2326(6) 0.0708(2) 0.3011(5) 0.0591(18) Uani 1 1 d . . . . .
H40 H 0.2678 0.0977 0.3112 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5701(6) 0.01980(17) 0.2911(4) 0.0443(15) Uani 1 1 d . . . . .
C42 C 0.6601(6) -0.00679(18) 0.2586(5) 0.0537(17) Uani 1 1 d . . . . .
H42 H 0.6637 -0.0071 0.1968 0.064 Uiso 1 1 calc R U . . .
C43 C 0.7447(7) -0.0329(2) 0.3171(6) 0.067(2) Uani 1 1 d . . . . .
H43 H 0.8022 -0.0512 0.2937 0.081 Uiso 1 1 calc R U . . .
C44 C 0.7449(7) -0.0322(2) 0.4071(7) 0.078(2) Uani 1 1 d . . . . .
H44 H 0.8043 -0.0493 0.4460 0.094 Uiso 1 1 calc R U . . .
C45 C 0.6551(7) -0.0056(2) 0.4424(5) 0.072(2) Uani 1 1 d . . . . .
H45 H 0.6539 -0.0050 0.5046 0.086 Uiso 1 1 calc R U . . .
C46 C 0.5680(7) 0.01993(19) 0.3832(5) 0.0579(18) Uani 1 1 d . . . . .
H46 H 0.5075 0.0373 0.4062 0.069 Uiso 1 1 calc R U . . .
N1 N 0.7076(5) 0.10958(16) 0.4949(4) 0.0520(13) Uani 1 1 d . . . . .
H1 H 0.7921 0.1037 0.5118 0.062 Uiso 1 1 calc R U . . .
N2 N 0.5264(4) 0.12583(13) 0.3761(3) 0.0369(11) Uani 1 1 d . . . . .
O1 O 0.3342(4) 0.15483(13) 0.4080(3) 0.0550(11) Uani 1 1 d . . . . .
P1 P 0.56387(16) 0.13103(4) 0.08457(11) 0.0395(4) Uani 1 1 d . . . . .
P2 P 0.45803(15) 0.05667(4) 0.21769(12) 0.0412(4) Uani 1 1 d . . . . .
P3 P 1.0753(2) 0.16513(7) 0.80190(19) 0.0866(7) Uani 1 1 d . . . . .
S1 S 0.74348(15) 0.10561(5) 0.31888(11) 0.0459(4) Uani 1 1 d . . . . .
Ru1 Ru 0.52568(4) 0.12694(2) 0.23150(3) 0.03569(17) Uani 1 1 d . . . . .
F1A F 1.1278(17) 0.1218(5) 0.8434(14) 0.143(5) Uani 0.421(13) 1 d . . P A 1
F2A F 1.2169(18) 0.1892(5) 0.8480(13) 0.143(5) Uani 0.421(13) 1 d . . P A 1
F3A F 0.9390(18) 0.1460(6) 0.7569(13) 0.143(5) Uani 0.421(13) 1 d . . P A 1
F4A F 1.1461(17) 0.1617(5) 0.7118(12) 0.143(5) Uani 0.421(13) 1 d . . P A 1
F5A F 1.0142(17) 0.1773(6) 0.8864(13) 0.143(5) Uani 0.421(13) 1 d . . P A 1
F6A F 1.0304(16) 0.2091(6) 0.7620(14) 0.143(5) Uani 0.421(13) 1 d . . P A 1
F1B F 1.0446(12) 0.1192(4) 0.7605(9) 0.135(3) Uani 0.579(13) 1 d . . P A 2
F2B F 1.2297(13) 0.1662(4) 0.8006(9) 0.135(3) Uani 0.579(13) 1 d . . P A 2
F3B F 0.9191(13) 0.1657(4) 0.8177(9) 0.135(3) Uani 0.579(13) 1 d . . P A 2
F4B F 1.0352(13) 0.1842(4) 0.7026(9) 0.135(3) Uani 0.579(13) 1 d . . P A 2
F5B F 1.1106(12) 0.1462(4) 0.9023(9) 0.135(3) Uani 0.579(13) 1 d . . P A 2
F6B F 1.0843(12) 0.2112(4) 0.8419(9) 0.135(3) Uani 0.579(13) 1 d . . P A 2
O1S O 0.9867(6) 0.1082(3) 0.5545(5) 0.170(2) Uani 1 1 d . . . B 2
O2S O 0.0812(6) 0.1750(3) 0.4486(5) 0.170(2) Uani 1 1 d . . . C 2
H11S H 1.0039 0.1174 0.6093 0.300 Uiso 1 1 d . U . D 2
H21S H 1.0349 0.1259 0.5259 0.300 Uiso 1 1 d . U . E 2
H12S H 0.1528 0.1707 0.4290 0.300 Uiso 1 1 d . U . F 2
H22S H 0.0868 0.2045 0.4576 0.300 Uiso 1 1 d . U . G 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.335(7) . ?
C1 N2 1.359(7) . ?
C1 S1 1.713(6) . ?
C2 O1 1.244(7) . ?
C2 N2 1.380(7) . ?
C2 C3 1.464(9) . ?
C3 C8 1.370(9) . ?
C3 C4 1.394(8) . ?
C4 C5 1.354(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(9) . ?
C7 H7 0.9300 . ?
C8 N1 1.387(8) . ?
N3 C9 1.346(7) . ?
N3 C13 1.376(7) . ?
N3 Ru1 2.095(4) . ?
C9 C10 1.370(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.346(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.444(8) . ?
N4 C18 1.326(7) . ?
N4 C14 1.347(7) . ?
N4 Ru1 2.134(4) . ?
C14 C15 1.371(8) . ?
C15 C16 1.376(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.355(9) . ?
C19 C20 1.398(8) . ?
C19 P1 1.833(6) . ?
C20 C21 1.358(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.404(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.371(8) . ?
C25 C30 1.393(8) . ?
C25 P1 1.833(6) . ?
C26 C27 1.399(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.365(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.507(8) . ?
C31 P1 1.843(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.541(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.527(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 P2 1.840(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.382(8) . ?
C35 C36 1.386(8) . ?
C35 P2 1.840(6) . ?
C36 C37 1.389(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(9) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.378(8) . ?
C41 C42 1.385(8) . ?
C41 P2 1.847(6) . ?
C42 C43 1.382(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.344(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.403(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N1 H1 0.8600 . ?
N2 Ru1 2.157(5) . ?
P1 Ru1 2.2938(16) . ?
P2 Ru1 2.3372(15) . ?
P3 F3A 1.539(17) . ?
P3 F5A 1.544(19) . ?
P3 F2B 1.549(12) . ?
P3 F6A 1.556(18) . ?
P3 F1A 1.565(16) . ?
P3 F6B 1.581(12) . ?
P3 F4B 1.587(13) . ?
P3 F5B 1.596(13) . ?
P3 F1B 1.598(12) . ?
P3 F3B 1.623(13) . ?
P3 F4A 1.629(18) . ?
P3 F2A 1.653(17) . ?
S1 Ru1 2.4346(16) . ?
O1S H11S 0.858(8) . ?
O1S H21S 0.898(8) . ?
O2S H12S 0.832(7) . ?
O2S H22S 0.951(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 122.6(5) . . ?
N1 C1 S1 125.5(5) . . ?
N2 C1 S1 111.9(4) . . ?
O1 C2 N2 118.8(6) . . ?
O1 C2 C3 124.3(6) . . ?
N2 C2 C3 117.0(5) . . ?
C8 C3 C4 120.1(6) . . ?
C8 C3 C2 119.4(6) . . ?
C4 C3 C2 120.5(6) . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.1(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 121.2(7) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 117.4(7) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C3 C8 N1 119.5(6) . . ?
C3 C8 C7 121.2(6) . . ?
N1 C8 C7 119.3(6) . . ?
C9 N3 C13 118.4(5) . . ?
C9 N3 Ru1 127.0(4) . . ?
C13 N3 Ru1 114.3(4) . . ?
N3 C9 C10 123.0(6) . . ?
N3 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C11 C10 C9 118.3(8) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 120.4(8) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.9(7) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 N3 119.7(6) . . ?
C12 C13 C14 123.5(6) . . ?
N3 C13 C14 116.8(5) . . ?
C18 N4 C14 118.2(5) . . ?
C18 N4 Ru1 126.8(4) . . ?
C14 N4 Ru1 115.0(4) . . ?
N4 C14 C15 121.4(6) . . ?
N4 C14 C13 115.4(5) . . ?
C15 C14 C13 123.1(6) . . ?
C14 C15 C16 119.7(7) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 117.8(7) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
N4 C18 C17 123.7(7) . . ?
N4 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C24 C19 C20 116.9(6) . . ?
C24 C19 P1 121.7(5) . . ?
C20 C19 P1 121.2(5) . . ?
C21 C20 C19 122.2(7) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 118.9(7) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 C21 121.4(7) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 118.4(8) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C19 C24 C23 122.2(7) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C30 117.4(6) . . ?
C26 C25 P1 121.0(5) . . ?
C30 C25 P1 121.7(4) . . ?
C25 C26 C27 122.9(6) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C28 C27 C26 117.7(7) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C27 C28 C29 121.2(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.7(6) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C32 C31 P1 120.8(4) . . ?
C32 C31 H31A 107.1 . . ?
P1 C31 H31A 107.1 . . ?
C32 C31 H31B 107.1 . . ?
P1 C31 H31B 107.1 . . ?
H31A C31 H31B 106.8 . . ?
C31 C32 C33 117.0(6) . . ?
C31 C32 H32A 108.1 . . ?
C33 C32 H32A 108.1 . . ?
C31 C32 H32B 108.1 . . ?
C33 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C34 C33 C32 115.0(6) . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 P2 118.3(4) . . ?
C33 C34 H34A 107.7 . . ?
P2 C34 H34A 107.7 . . ?
C33 C34 H34B 107.7 . . ?
P2 C34 H34B 107.7 . . ?
H34A C34 H34B 107.1 . . ?
C40 C35 C36 117.6(6) . . ?
C40 C35 P2 119.9(4) . . ?
C36 C35 P2 122.3(5) . . ?
C35 C36 C37 121.7(7) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 118.9(7) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 120.3(7) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.9(7) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 121.4(6) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C46 C41 C42 118.4(6) . . ?
C46 C41 P2 118.5(5) . . ?
C42 C41 P2 123.1(5) . . ?
C43 C42 C41 120.8(7) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 121.0(7) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.7(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 119.2(8) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C41 C46 C45 120.9(7) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C1 N1 C8 120.3(5) . . ?
C1 N1 H1 119.9 . . ?
C8 N1 H1 119.9 . . ?
C1 N2 C2 120.0(5) . . ?
C1 N2 Ru1 100.0(4) . . ?
C2 N2 Ru1 139.3(4) . . ?
C19 P1 C25 102.0(3) . . ?
C19 P1 C31 99.1(3) . . ?
C25 P1 C31 101.6(3) . . ?
C19 P1 Ru1 110.43(19) . . ?
C25 P1 Ru1 120.3(2) . . ?
C31 P1 Ru1 120.0(2) . . ?
C34 P2 C35 101.7(3) . . ?
C34 P2 C41 100.4(3) . . ?
C35 P2 C41 98.4(3) . . ?
C34 P2 Ru1 120.2(2) . . ?
C35 P2 Ru1 117.80(19) . . ?
C41 P2 Ru1 114.83(19) . . ?
F3A P3 F5A 90.4(10) . . ?
F3A P3 F6A 90.8(9) . . ?
F5A P3 F6A 87.6(10) . . ?
F3A P3 F1A 92.0(9) . . ?
F5A P3 F1A 93.0(9) . . ?
F6A P3 F1A 177.2(9) . . ?
F2B P3 F6B 89.6(6) . . ?
F2B P3 F4B 94.1(6) . . ?
F6B P3 F4B 89.1(6) . . ?
F2B P3 F5B 87.8(6) . . ?
F6B P3 F5B 90.5(7) . . ?
F4B P3 F5B 178.0(6) . . ?
F2B P3 F1B 98.1(7) . . ?
F6B P3 F1B 172.3(6) . . ?
F4B P3 F1B 89.5(7) . . ?
F5B P3 F1B 90.7(6) . . ?
F2B P3 F3B 172.2(7) . . ?
F6B P3 F3B 85.9(6) . . ?
F4B P3 F3B 92.2(6) . . ?
F5B P3 F3B 85.9(6) . . ?
F1B P3 F3B 86.6(6) . . ?
F3A P3 F4A 95.4(10) . . ?
F5A P3 F4A 169.2(8) . . ?
F6A P3 F4A 83.3(9) . . ?
F1A P3 F4A 95.9(9) . . ?
F3A P3 F2A 175.7(9) . . ?
F5A P3 F2A 88.7(10) . . ?
F6A P3 F2A 85.0(8) . . ?
F1A P3 F2A 92.3(8) . . ?
F4A P3 F2A 84.8(9) . . ?
C1 S1 Ru1 80.7(2) . . ?
N3 Ru1 N4 77.33(18) . . ?
N3 Ru1 N2 97.78(17) . . ?
N4 Ru1 N2 83.10(17) . . ?
N3 Ru1 P1 89.64(13) . . ?
N4 Ru1 P1 92.17(13) . . ?
N2 Ru1 P1 170.08(12) . . ?
N3 Ru1 P2 101.43(13) . . ?
N4 Ru1 P2 174.01(13) . . ?
N2 Ru1 P2 91.30(12) . . ?
P1 Ru1 P2 93.68(6) . . ?
N3 Ru1 S1 161.62(13) . . ?
N4 Ru1 S1 89.85(14) . . ?
N2 Ru1 S1 67.27(12) . . ?
P1 Ru1 S1 104.14(6) . . ?
P2 Ru1 S1 89.94(6) . . ?
H11S O1S H21S 101.6(9) . . ?
H12S O2S H22S 100.3(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C8 -171.5(6) . . . . ?
N2 C2 C3 C8 8.2(8) . . . . ?
O1 C2 C3 C4 8.9(9) . . . . ?
N2 C2 C3 C4 -171.4(5) . . . . ?
C8 C3 C4 C5 -2.5(10) . . . . ?
C2 C3 C4 C5 177.1(6) . . . . ?
C3 C4 C5 C6 2.8(11) . . . . ?
C4 C5 C6 C7 -1.2(13) . . . . ?
C5 C6 C7 C8 -0.7(12) . . . . ?
C4 C3 C8 N1 -179.0(5) . . . . ?
C2 C3 C8 N1 1.4(9) . . . . ?
C4 C3 C8 C7 0.6(9) . . . . ?
C2 C3 C8 C7 -179.0(6) . . . . ?
C6 C7 C8 C3 1.0(11) . . . . ?
C6 C7 C8 N1 -179.4(6) . . . . ?
C13 N3 C9 C10 0.7(11) . . . . ?
Ru1 N3 C9 C10 174.5(7) . . . . ?
N3 C9 C10 C11 -4.7(15) . . . . ?
C9 C10 C11 C12 4.6(18) . . . . ?
C10 C11 C12 C13 -0.8(18) . . . . ?
C11 C12 C13 N3 -3.2(14) . . . . ?
C11 C12 C13 C14 175.3(9) . . . . ?
C9 N3 C13 C12 3.2(10) . . . . ?
Ru1 N3 C13 C12 -171.4(6) . . . . ?
C9 N3 C13 C14 -175.4(6) . . . . ?
Ru1 N3 C13 C14 10.1(7) . . . . ?
C18 N4 C14 C15 -0.2(9) . . . . ?
Ru1 N4 C14 C15 177.6(5) . . . . ?
C18 N4 C14 C13 176.6(6) . . . . ?
Ru1 N4 C14 C13 -5.6(7) . . . . ?
C12 C13 C14 N4 178.6(7) . . . . ?
N3 C13 C14 N4 -2.9(9) . . . . ?
C12 C13 C14 C15 -4.6(11) . . . . ?
N3 C13 C14 C15 173.9(6) . . . . ?
N4 C14 C15 C16 0.3(11) . . . . ?
C13 C14 C15 C16 -176.4(7) . . . . ?
C14 C15 C16 C17 0.0(12) . . . . ?
C15 C16 C17 C18 -0.3(12) . . . . ?
C14 N4 C18 C17 -0.1(10) . . . . ?
Ru1 N4 C18 C17 -177.6(5) . . . . ?
C16 C17 C18 N4 0.4(12) . . . . ?
C24 C19 C20 C21 0.1(10) . . . . ?
P1 C19 C20 C21 175.0(6) . . . . ?
C19 C20 C21 C22 0.6(12) . . . . ?
C20 C21 C22 C23 -0.6(13) . . . . ?
C21 C22 C23 C24 -0.1(14) . . . . ?
C20 C19 C24 C23 -0.8(11) . . . . ?
P1 C19 C24 C23 -175.7(6) . . . . ?
C22 C23 C24 C19 0.8(13) . . . . ?
C30 C25 C26 C27 0.4(10) . . . . ?
P1 C25 C26 C27 -179.4(5) . . . . ?
C25 C26 C27 C28 -0.1(11) . . . . ?
C26 C27 C28 C29 -0.4(11) . . . . ?
C27 C28 C29 C30 0.7(11) . . . . ?
C28 C29 C30 C25 -0.4(10) . . . . ?
C26 C25 C30 C29 -0.1(9) . . . . ?
P1 C25 C30 C29 179.7(5) . . . . ?
P1 C31 C32 C33 66.3(8) . . . . ?
C31 C32 C33 C34 -77.0(7) . . . . ?
C32 C33 C34 P2 99.5(6) . . . . ?
C40 C35 C36 C37 -0.6(11) . . . . ?
P2 C35 C36 C37 175.6(6) . . . . ?
C35 C36 C37 C38 -0.8(12) . . . . ?
C36 C37 C38 C39 1.5(13) . . . . ?
C37 C38 C39 C40 -0.8(12) . . . . ?
C36 C35 C40 C39 1.3(10) . . . . ?
P2 C35 C40 C39 -175.0(5) . . . . ?
C38 C39 C40 C35 -0.6(12) . . . . ?
C46 C41 C42 C43 0.8(9) . . . . ?
P2 C41 C42 C43 178.0(5) . . . . ?
C41 C42 C43 C44 -2.2(10) . . . . ?
C42 C43 C44 C45 2.1(11) . . . . ?
C43 C44 C45 C46 -0.5(11) . . . . ?
C42 C41 C46 C45 0.7(9) . . . . ?
P2 C41 C46 C45 -176.7(5) . . . . ?
C44 C45 C46 C41 -0.9(10) . . . . ?
N2 C1 N1 C8 3.9(9) . . . . ?
S1 C1 N1 C8 -175.1(4) . . . . ?
C3 C8 N1 C1 -7.6(9) . . . . ?
C7 C8 N1 C1 172.8(6) . . . . ?
N1 C1 N2 C2 6.3(8) . . . . ?
S1 C1 N2 C2 -174.5(4) . . . . ?
N1 C1 N2 Ru1 179.1(5) . . . . ?
S1 C1 N2 Ru1 -1.7(4) . . . . ?
O1 C2 N2 C1 167.7(5) . . . . ?
C3 C2 N2 C1 -12.0(7) . . . . ?
O1 C2 N2 Ru1 -1.4(9) . . . . ?
C3 C2 N2 Ru1 178.9(4) . . . . ?
C24 C19 P1 C25 -39.4(6) . . . . ?
C20 C19 P1 C25 145.9(5) . . . . ?
C24 C19 P1 C31 -143.5(6) . . . . ?
C20 C19 P1 C31 41.9(6) . . . . ?
C24 C19 P1 Ru1 89.6(6) . . . . ?
C20 C19 P1 Ru1 -85.0(5) . . . . ?
C26 C25 P1 C19 -47.8(6) . . . . ?
C30 C25 P1 C19 132.4(5) . . . . ?
C26 C25 P1 C31 54.3(6) . . . . ?
C30 C25 P1 C31 -125.5(5) . . . . ?
C26 C25 P1 Ru1 -170.3(5) . . . . ?
C30 C25 P1 Ru1 9.9(6) . . . . ?
C32 C31 P1 C19 157.6(5) . . . . ?
C32 C31 P1 C25 53.2(6) . . . . ?
C32 C31 P1 Ru1 -82.3(6) . . . . ?
C33 C34 P2 C35 68.6(6) . . . . ?
C33 C34 P2 C41 169.5(5) . . . . ?
C33 C34 P2 Ru1 -63.6(6) . . . . ?
C40 C35 P2 C34 -145.2(6) . . . . ?
C36 C35 P2 C34 38.7(6) . . . . ?
C40 C35 P2 C41 112.3(6) . . . . ?
C36 C35 P2 C41 -63.8(6) . . . . ?
C40 C35 P2 Ru1 -11.6(6) . . . . ?
C36 C35 P2 Ru1 172.3(5) . . . . ?
C46 C41 P2 C34 -156.8(5) . . . . ?
C42 C41 P2 C34 25.9(5) . . . . ?
C46 C41 P2 C35 -53.2(5) . . . . ?
C42 C41 P2 C35 129.5(5) . . . . ?
C46 C41 P2 Ru1 72.8(5) . . . . ?
C42 C41 P2 Ru1 -104.5(5) . . . . ?
N1 C1 S1 Ru1 -179.4(5) . . . . ?
N2 C1 S1 Ru1 1.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 F3A 0.93 2.56 3.117(19) 118.8 .
C12 H12 F6A 0.93 2.49 3.143(17) 127.2 4_465
C17 H17 F6A 0.93 2.64 3.442(19) 145.0 4_565
C17 H17 F3B 0.93 2.64 3.314(14) 130.3 4_565
C18 H18 S1 0.93 2.69 3.272(7) 121.3 .
C30 H30 S1 0.93 2.62 3.394(6) 141.4 .
C31 H31A F5B 0.97 2.60 3.315(14) 131.1 1_454
C32 H32B F1A 0.97 2.55 3.291(19) 133.5 1_454
C40 H40 O1 0.93 2.35 3.190(8) 150.9 .
N1 H1 O1S 0.86 1.95 2.782(8) 163.1 .
O1S H11S F1B 0.858(8) 2.222(13) 3.047(15) 161.2(8) .
O1S H11S F4B 0.858(8) 2.532(14) 3.258(17) 142.9(8) .
O1S H21S O2S 0.898(8) 2.043(9) 2.905(13) 160.6(6) 1_655
O2S H12S O1 0.832(7) 1.962(4) 2.781(8) 167.8(6) .
C7 H7 F3A 0.93 2.56 3.117(19) 118.8 .
C12 H12 F6A 0.93 2.49 3.143(17) 127.2 4_465
C17 H17 F6A 0.93 2.64 3.442(19) 145.0 4_565
C17 H17 F3B 0.93 2.64 3.314(14) 130.3 4_565
C18 H18 S1 0.93 2.69 3.272(7) 121.3 .
C30 H30 S1 0.93 2.62 3.394(6) 141.4 .
C31 H31A F5B 0.97 2.60 3.315(14) 131.1 1_454
C32 H32B F1A 0.97 2.55 3.291(19) 133.5 1_454
C40 H40 O1 0.93 2.35 3.190(8) 150.9 .
N1 H1 O1S 0.86 1.95 2.782(8) 163.1 .
O1S H11S F1B 0.858(8) 2.222(13) 3.047(15) 161.2(8) .
O1S H11S F4B 0.858(8) 2.532(14) 3.258(17) 142.9(8) .
O1S H21S O2S 0.898(8) 2.043(9) 2.905(13) 160.6(6) 1_655
O2S H12S O1 0.832(7) 1.962(4) 2.781(8) 167.8(6) .

_refine_diff_density_max         1.052
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.097

