#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313380.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313380
loop_
_publ_author_name
'Luis A. Ortiz-Frade'
'Lena Ruiz-Ramírez'
'Ignacio González'
'Armando Marín-Becerra'
'Manuel Alcarazo'
'José G. Alvarado-Rodriguez'
'Rafael Moreno-Esparza'
_publ_contact_author             'Ruiz-Ramírez L.'
_publ_contact_author_email       lena@servidor.unam.mx
_publ_section_title
;
 Synthesis and Spectroelectrochemical Studies of Mixed Heteroleptic
 Chelate Complexes of Ruthenium(II) with
 1,8-Bis(2-pyridyl)-3,6-dithiaoctane (pdto) and Substituted
 1,10-Phenanthrolines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1825
_journal_page_last               1834
_journal_paper_doi               10.1021/ic025849q
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_analytical     'C34 H35 Cl1 F6 N2 P2 Ru1 S2'
_chemical_formula_moiety
'[Ru (C~16~ H~20~ N~2~ S~2~) (P C~18~ H~15~) Cl ] P F~6~ (H~2~ O)~0.25~'
_chemical_formula_sum            'C34 H35 Cl F6 N2 O0.25 P2 Ru S2'
_chemical_formula_weight         852.22
_chemical_name_systematic
;
Chloro triphenylphosphine 1,8-bis(2-pyridyl)-3,6-dithioctane 
ruthenium (II) hexaflurophosphate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2002-06-28T11:08:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9880(10)
_cell_length_b                   23.127(2)
_cell_length_c                   14.4700(10)
_cell_measurement_reflns_used    3451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      1.86
_cell_measurement_wavelength     0.71073
_cell_volume                     3669.4(5)
_computing_cell_refinement       'SADABS (Siemens, 1993)'
_computing_data_collection       'SAINT (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Siemens, 1996)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD Area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Brucker 6000 CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.161
_diffrn_reflns_av_unetI/netI     0.2096
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24511
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2780
_reflns_number_total             7271
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic025849qsi20021022_074802_2.cif
_cod_data_source_block           rme7a
_cod_original_formula_sum        'C34 H35 Cl1 F6 N2 O0.25 P2 Ru1 S2'
_cod_database_code               4313380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.56947(5) 0.85120(2) 0.32863(3) 0.04306(16) Uani 1 1 d . . .
Cl1 Cl 0.48279(17) 0.77431(7) 0.22928(12) 0.0631(5) Uani 1 1 d . . .
N2 N 0.7479(5) 0.8239(2) 0.2968(3) 0.0521(15) Uani 1 1 d . . .
N1 N 0.3950(5) 0.8742(2) 0.3777(3) 0.0500(15) Uani 1 1 d . . .
P1 P 0.54055(15) 0.91169(7) 0.19441(11) 0.0412(4) Uani 1 1 d . . .
S2 S 0.59985(18) 0.78314(8) 0.45005(12) 0.0650(6) Uani 1 1 d . . .
S1 S 0.64555(16) 0.92015(8) 0.43044(11) 0.0535(5) Uani 1 1 d . . .
C16 C 0.7623(7) 0.7661(3) 0.2798(5) 0.074(2) Uani 1 1 d . . .
H16 H 0.6942 0.7423 0.2809 0.088 Uiso 1 1 calc R . .
C15 C 0.8716(10) 0.7414(4) 0.2613(6) 0.098(3) Uani 1 1 d . . .
H15 H 0.8767 0.7019 0.25 0.118 Uiso 1 1 calc R . .
C14 C 0.9737(9) 0.7759(5) 0.2597(7) 0.109(4) Uani 1 1 d . . .
H14 H 1.0488 0.7604 0.247 0.131 Uiso 1 1 calc R . .
C13 C 0.9619(7) 0.8330(4) 0.2771(6) 0.088(3) Uani 1 1 d . . .
H13 H 1.0291 0.8573 0.2751 0.106 Uiso 1 1 calc R . .
C12 C 0.8501(7) 0.8552(4) 0.2978(4) 0.060(2) Uani 1 1 d . . .
C11 C 0.8448(6) 0.9178(3) 0.3220(4) 0.058(2) Uani 1 1 d . . .
H11A H 0.7861 0.9368 0.2792 0.07 Uiso 1 1 calc R . .
H11B H 0.9239 0.9351 0.3143 0.07 Uiso 1 1 calc R . .
C10 C 0.8094(5) 0.9285(3) 0.4205(5) 0.063(2) Uani 1 1 d . . .
H10A H 0.8336 0.9673 0.4392 0.075 Uiso 1 1 calc R . .
H10B H 0.8528 0.9015 0.462 0.075 Uiso 1 1 calc R . .
C9 C 0.6432(7) 0.8850(4) 0.5431(4) 0.075(2) Uani 1 1 d . . .
H9A H 0.6974 0.9058 0.5871 0.09 Uiso 1 1 calc R . .
H9B H 0.5615 0.8875 0.5643 0.09 Uiso 1 1 calc R . .
C8 C 0.6807(8) 0.8234(4) 0.5419(5) 0.085(3) Uani 1 1 d . . .
H8A H 0.6655 0.8058 0.6009 0.102 Uiso 1 1 calc R . .
H8B H 0.7676 0.8211 0.5341 0.102 Uiso 1 1 calc R . .
C7 C 0.4574(7) 0.7675(3) 0.5006(5) 0.085(3) Uani 1 1 d . . .
H7A H 0.4582 0.7279 0.5225 0.102 Uiso 1 1 calc R . .
H7B H 0.4486 0.7927 0.5533 0.102 Uiso 1 1 calc R . .
C6 C 0.3494(7) 0.7762(3) 0.4303(5) 0.075(2) Uani 1 1 d . . .
H6A H 0.369 0.7598 0.3714 0.09 Uiso 1 1 calc R . .
H6B H 0.2794 0.7556 0.4511 0.09 Uiso 1 1 calc R . .
C5 C 0.3172(7) 0.8377(3) 0.4167(5) 0.059(2) Uani 1 1 d . . .
C4 C 0.2089(7) 0.8580(4) 0.4508(5) 0.077(2) Uani 1 1 d . . .
H4 H 0.1575 0.8323 0.4788 0.092 Uiso 1 1 calc R . .
C3 C 0.1777(7) 0.9151(5) 0.4433(6) 0.086(3) Uani 1 1 d . . .
H3 H 0.1045 0.9283 0.4645 0.103 Uiso 1 1 calc R . .
C2 C 0.2565(7) 0.9529(4) 0.4039(5) 0.069(2) Uani 1 1 d . . .
H2 H 0.2385 0.992 0.3979 0.082 Uiso 1 1 calc R . .
C1 C 0.3626(6) 0.9303(3) 0.3740(4) 0.058(2) Uani 1 1 d . . .
H1 H 0.4167 0.956 0.3491 0.069 Uiso 1 1 calc R . .
C17 C 0.4114(6) 0.8922(3) 0.1140(4) 0.0451(17) Uani 1 1 d . . .
C18 C 0.3015(7) 0.8760(3) 0.1470(5) 0.067(2) Uani 1 1 d . . .
H18 H 0.2953 0.872 0.2105 0.08 Uiso 1 1 calc R . .
C19 C 0.1983(7) 0.8653(4) 0.0863(5) 0.082(3) Uani 1 1 d . . .
H19 H 0.1241 0.8557 0.1096 0.098 Uiso 1 1 calc R . .
C20 C 0.2084(7) 0.8692(3) -0.0067(5) 0.066(2) Uani 1 1 d . . .
H20 H 0.1413 0.8612 -0.0472 0.079 Uiso 1 1 calc R . .
C21 C 0.3170(7) 0.8849(3) -0.0412(5) 0.062(2) Uani 1 1 d . . .
H21 H 0.3235 0.8876 -0.1048 0.075 Uiso 1 1 calc R . .
C22 C 0.4165(6) 0.8966(3) 0.0188(4) 0.0521(18) Uani 1 1 d . . .
H22 H 0.4893 0.9078 -0.0053 0.062 Uiso 1 1 calc R . .
C23 C 0.5142(5) 0.9894(3) 0.2084(4) 0.0426(17) Uani 1 1 d . . .
C24 C 0.4099(6) 1.0172(3) 0.1704(5) 0.0561(19) Uani 1 1 d . . .
H24 H 0.3516 0.996 0.1355 0.067 Uiso 1 1 calc R . .
C25 C 0.3918(7) 1.0761(3) 0.1838(5) 0.070(2) Uani 1 1 d . . .
H25 H 0.3224 1.0939 0.1568 0.084 Uiso 1 1 calc R . .
C26 C 0.4751(7) 1.1081(3) 0.2363(5) 0.068(2) Uani 1 1 d . . .
H26 H 0.4617 1.1473 0.2459 0.081 Uiso 1 1 calc R . .
C27 C 0.5765(6) 1.0825(3) 0.2740(5) 0.058(2) Uani 1 1 d . . .
H27 H 0.6342 1.1043 0.3085 0.07 Uiso 1 1 calc R . .
C28 C 0.5958(6) 1.0241(3) 0.2621(5) 0.0536(19) Uani 1 1 d . . .
H28 H 0.6652 1.0072 0.2907 0.064 Uiso 1 1 calc R . .
C29 C 0.6660(5) 0.9088(3) 0.1185(4) 0.0412(16) Uani 1 1 d . . .
C30 C 0.7045(6) 0.8562(3) 0.0866(4) 0.0542(18) Uani 1 1 d . . .
H30 H 0.6648 0.823 0.1052 0.065 Uiso 1 1 calc R . .
C31 C 0.7984(6) 0.8501(4) 0.0289(5) 0.071(2) Uani 1 1 d . . .
H31 H 0.8203 0.8137 0.0083 0.085 Uiso 1 1 calc R . .
C32 C 0.8590(7) 0.8984(5) 0.0023(5) 0.081(3) Uani 1 1 d . . .
H32 H 0.9235 0.895 -0.036 0.097 Uiso 1 1 calc R . .
C33 C 0.8243(7) 0.9521(4) 0.0323(5) 0.080(3) Uani 1 1 d . . .
H33 H 0.8656 0.9849 0.0144 0.096 Uiso 1 1 calc R . .
C34 C 0.7274(6) 0.9574(3) 0.0896(5) 0.059(2) Uani 1 1 d . . .
H34 H 0.7037 0.9939 0.1086 0.071 Uiso 1 1 calc R . .
P2 P 0.9903(2) 1.08265(11) 0.29932(17) 0.0737(7) Uani 1 1 d . . .
F1 F 0.9821(10) 1.0341(3) 0.2318(4) 0.252(5) Uani 1 1 d . . .
F2 F 0.9578(7) 1.1274(3) 0.2251(4) 0.204(4) Uani 1 1 d . . .
F3 F 1.0000(6) 1.1323(3) 0.3726(4) 0.157(2) Uani 1 1 d . . .
F4 F 1.1227(5) 1.0943(3) 0.2856(5) 0.183(3) Uani 1 1 d . . .
F5 F 1.0243(5) 1.0388(2) 0.3796(4) 0.141(2) Uani 1 1 d . . .
F6 F 0.8615(5) 1.0714(3) 0.3233(6) 0.211(4) Uani 1 1 d . . .
O1W O 0.218(2) 0.7202(13) 0.163(2) 0.167(13) Uani 0.25 1 d P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 172.8(2) . . y
N2 Ru1 S1 92.44(16) . . y
N1 Ru1 S1 84.96(14) . . y
N2 Ru1 S2 82.89(16) . . y
N1 Ru1 S2 90.30(15) . . y
S1 Ru1 S2 87.56(7) . . y
N2 Ru1 P1 94.19(15) . . y
N1 Ru1 P1 92.80(15) . . y
S1 Ru1 P1 97.96(6) . . y
S2 Ru1 P1 173.88(7) . . y
N2 Ru1 Cl1 89.21(16) . . y
N1 Ru1 Cl1 92.97(15) . . y
S1 Ru1 Cl1 176.03(7) . . y
S2 Ru1 Cl1 89.06(7) . . y
P1 Ru1 Cl1 85.51(6) . . y
C12 N2 C16 115.1(6) . . ?
C12 N2 Ru1 128.3(5) . . ?
C16 N2 Ru1 116.4(5) . . ?
C1 N1 C5 116.5(6) . . ?
C1 N1 Ru1 117.6(5) . . ?
C5 N1 Ru1 125.8(5) . . ?
C29 P1 C17 101.2(3) . . ?
C29 P1 C23 103.5(3) . . ?
C17 P1 C23 101.0(3) . . ?
C29 P1 Ru1 113.7(2) . . ?
C17 P1 Ru1 115.3(2) . . ?
C23 P1 Ru1 119.7(2) . . ?
C7 S2 C8 101.7(4) . . ?
C7 S2 Ru1 110.5(3) . . ?
C8 S2 Ru1 104.0(3) . . ?
C9 S1 C10 100.9(3) . . ?
C9 S1 Ru1 103.8(3) . . ?
C10 S1 Ru1 110.1(2) . . ?
N2 C16 C15 123.7(8) . . ?
N2 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C16 C15 C14 119.0(9) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C13 C14 C15 118.4(9) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C13 C12 120.0(9) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
N2 C12 C13 123.7(8) . . ?
N2 C12 C11 118.9(6) . . ?
C13 C12 C11 117.4(8) . . ?
C12 C11 C10 113.2(6) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C11 C10 S1 111.7(5) . . ?
C11 C10 H10A 109.3 . . ?
S1 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
S1 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C8 C9 S1 113.4(5) . . ?
C8 C9 H9A 108.9 . . ?
S1 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
S1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C8 S2 112.3(6) . . ?
C9 C8 H8A 109.1 . . ?
S2 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
S2 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C6 C7 S2 111.1(5) . . ?
C6 C7 H7A 109.4 . . ?
S2 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
S2 C7 H7B 109.4 . . ?
H7A C7 H7B 108 . . ?
C5 C6 C7 112.7(6) . . ?
C5 C6 H6A 109 . . ?
C7 C6 H6A 109 . . ?
C5 C6 H6B 109 . . ?
C7 C6 H6B 109 . . ?
H6A C6 H6B 107.8 . . ?
N1 C5 C4 120.9(7) . . ?
N1 C5 C6 120.3(7) . . ?
C4 C5 C6 118.6(8) . . ?
C3 C4 C5 120.7(8) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C3 C2 119.0(8) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C1 C2 C3 117.3(8) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
N1 C1 C2 125.6(7) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C18 C17 C22 117.2(6) . . ?
C18 C17 P1 120.5(5) . . ?
C22 C17 P1 122.2(5) . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.4(7) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 122.0(6) . . ?
C21 C22 H22 119 . . ?
C17 C22 H22 119 . . ?
C24 C23 C28 115.8(6) . . ?
C24 C23 P1 122.6(5) . . ?
C28 C23 P1 121.5(5) . . ?
C25 C24 C23 121.1(7) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 120.7(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.5(8) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.7(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 122.1(7) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
C30 C29 C34 116.6(6) . . ?
C30 C29 P1 119.7(5) . . ?
C34 C29 P1 123.7(5) . . ?
C31 C30 C29 123.5(7) . . ?
C31 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C32 C31 C30 119.0(8) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 119.9(8) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.2(8) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.8(7) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
F1 P2 F6 90.2(4) . . ?
F1 P2 F4 93.8(5) . . ?
F6 P2 F4 174.2(5) . . ?
F1 P2 F2 92.8(4) . . ?
F6 P2 F2 95.8(4) . . ?
F4 P2 F2 88.3(4) . . ?
F1 P2 F3 178.3(4) . . ?
F6 P2 F3 89.7(4) . . ?
F4 P2 F3 86.2(4) . . ?
F2 P2 F3 88.9(4) . . ?
F1 P2 F5 90.0(4) . . ?
F6 P2 F5 84.2(4) . . ?
F4 P2 F5 91.5(4) . . ?
F2 P2 F5 177.2(4) . . ?
F3 P2 F5 88.3(3) . . ?
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 2.138(6) . y
Ru1 N1 2.154(5) . y
Ru1 S1 2.2918(18) . y
Ru1 S2 2.3664(19) . y
Ru1 P1 2.3979(17) . y
Ru1 Cl1 2.4411(18) . y
N2 C12 1.335(8) . ?
N2 C16 1.370(8) . ?
N1 C1 1.346(7) . ?
N1 C5 1.351(8) . ?
P1 C29 1.818(6) . ?
P1 C17 1.832(6) . ?
P1 C23 1.835(6) . ?
S2 C7 1.806(7) . ?
S2 C8 1.807(7) . ?
S1 C9 1.823(7) . ?
S1 C10 1.826(6) . ?
C16 C15 1.371(10) . ?
C16 H16 0.93 . ?
C15 C14 1.379(11) . ?
C15 H15 0.93 . ?
C14 C13 1.351(11) . ?
C14 H14 0.93 . ?
C13 C12 1.383(9) . ?
C13 H13 0.93 . ?
C12 C11 1.491(9) . ?
C11 C10 1.522(7) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C9 C8 1.485(9) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C7 C6 1.526(9) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C6 C5 1.475(9) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C5 C4 1.398(9) . ?
C4 C3 1.368(10) . ?
C4 H4 0.93 . ?
C3 C2 1.378(10) . ?
C3 H3 0.93 . ?
C2 C1 1.373(8) . ?
C2 H2 0.93 . ?
C1 H1 0.93 . ?
C17 C18 1.379(8) . ?
C17 C22 1.387(8) . ?
C18 C19 1.411(9) . ?
C18 H18 0.93 . ?
C19 C20 1.360(9) . ?
C19 H19 0.93 . ?
C20 C21 1.371(8) . ?
C20 H20 0.93 . ?
C21 C22 1.378(8) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
C23 C24 1.396(8) . ?
C23 C28 1.399(8) . ?
C24 C25 1.392(8) . ?
C24 H24 0.93 . ?
C25 C26 1.369(9) . ?
C25 H25 0.93 . ?
C26 C27 1.347(9) . ?
C26 H26 0.93 . ?
C27 C28 1.380(8) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
C29 C30 1.378(8) . ?
C29 C34 1.389(8) . ?
C30 C31 1.377(8) . ?
C30 H30 0.93 . ?
C31 C32 1.369(10) . ?
C31 H31 0.93 . ?
C32 C33 1.378(10) . ?
C32 H32 0.93 . ?
C33 C34 1.397(9) . ?
C33 H33 0.93 . ?
C34 H34 0.93 . ?
P2 F1 1.488(6) . ?
P2 F6 1.501(6) . ?
P2 F4 1.506(5) . ?
P2 F2 1.518(5) . ?
P2 F3 1.562(6) . ?
P2 F5 1.569(5) . ?
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
N1 Ru1 N2 C12 -98.2(18) . . . . ?
S1 Ru1 N2 C12 -29.6(6) . . . . ?
S2 Ru1 N2 C12 -116.8(6) . . . . ?
P1 Ru1 N2 C12 68.6(6) . . . . ?
Cl1 Ru1 N2 C12 154.1(6) . . . . ?
N1 Ru1 N2 C16 76.4(19) . . . . ?
S1 Ru1 N2 C16 145.1(5) . . . . ?
S2 Ru1 N2 C16 57.8(5) . . . . ?
P1 Ru1 N2 C16 -116.8(5) . . . . ?
Cl1 Ru1 N2 C16 -31.3(5) . . . . ?
N2 Ru1 N1 C1 122.9(17) . . . . ?
S1 Ru1 N1 C1 53.9(5) . . . . ?
S2 Ru1 N1 C1 141.4(5) . . . . ?
P1 Ru1 N1 C1 -43.9(5) . . . . ?
Cl1 Ru1 N1 C1 -129.5(5) . . . . ?
N2 Ru1 N1 C5 -53(2) . . . . ?
S1 Ru1 N1 C5 -122.3(5) . . . . ?
S2 Ru1 N1 C5 -34.8(5) . . . . ?
P1 Ru1 N1 C5 139.9(5) . . . . ?
Cl1 Ru1 N1 C5 54.3(5) . . . . ?
N2 Ru1 P1 C29 3.2(3) . . . . ?
N1 Ru1 P1 C29 -178.5(3) . . . . ?
S1 Ru1 P1 C29 96.2(2) . . . . ?
S2 Ru1 P1 C29 -58.1(7) . . . . ?
Cl1 Ru1 P1 C29 -85.7(2) . . . . ?
N2 Ru1 P1 C17 119.4(3) . . . . ?
N1 Ru1 P1 C17 -62.2(3) . . . . ?
S1 Ru1 P1 C17 -147.5(2) . . . . ?
S2 Ru1 P1 C17 58.1(7) . . . . ?
Cl1 Ru1 P1 C17 30.5(2) . . . . ?
N2 Ru1 P1 C23 -119.8(3) . . . . ?
N1 Ru1 P1 C23 58.6(3) . . . . ?
S1 Ru1 P1 C23 -26.7(2) . . . . ?
S2 Ru1 P1 C23 18E1(7) . . . . ?
Cl1 Ru1 P1 C23 151.3(2) . . . . ?
N2 Ru1 S2 C7 -165.9(3) . . . . ?
N1 Ru1 S2 C7 16.4(3) . . . . ?
S1 Ru1 S2 C7 101.3(3) . . . . ?
P1 Ru1 S2 C7 -104.1(7) . . . . ?
Cl1 Ru1 S2 C7 -76.6(3) . . . . ?
N2 Ru1 S2 C8 85.6(3) . . . . ?
N1 Ru1 S2 C8 -92.1(3) . . . . ?
S1 Ru1 S2 C8 -7.1(3) . . . . ?
P1 Ru1 S2 C8 147.5(7) . . . . ?
Cl1 Ru1 S2 C8 175.0(3) . . . . ?
N2 Ru1 S1 C9 -96.9(3) . . . . ?
N1 Ru1 S1 C9 76.4(3) . . . . ?
S2 Ru1 S1 C9 -14.1(3) . . . . ?
P1 Ru1 S1 C9 168.5(3) . . . . ?
Cl1 Ru1 S1 C9 17.6(11) . . . . ?
N2 Ru1 S1 C10 10.4(3) . . . . ?
N1 Ru1 S1 C10 -176.4(3) . . . . ?
S2 Ru1 S1 C10 93.1(2) . . . . ?
P1 Ru1 S1 C10 -84.2(3) . . . . ?
Cl1 Ru1 S1 C10 124.9(10) . . . . ?
C12 N2 C16 C15 -2.5(11) . . . . ?
Ru1 N2 C16 C15 -177.9(6) . . . . ?
N2 C16 C15 C14 0.2(14) . . . . ?
C16 C15 C14 C13 0.4(15) . . . . ?
C15 C14 C13 C12 1.4(15) . . . . ?
C16 N2 C12 C13 4.4(10) . . . . ?
Ru1 N2 C12 C13 179.1(5) . . . . ?
C16 N2 C12 C11 -176.0(6) . . . . ?
Ru1 N2 C12 C11 -1.3(9) . . . . ?
C14 C13 C12 N2 -4.0(13) . . . . ?
C14 C13 C12 C11 176.4(8) . . . . ?
N2 C12 C11 C10 63.7(8) . . . . ?
C13 C12 C11 C10 -116.7(7) . . . . ?
C12 C11 C10 S1 -78.1(7) . . . . ?
C9 S1 C10 C11 141.5(5) . . . . ?
Ru1 S1 C10 C11 32.3(6) . . . . ?
C10 S1 C9 C8 -73.9(6) . . . . ?
Ru1 S1 C9 C8 40.1(6) . . . . ?
S1 C9 C8 S2 -50.1(7) . . . . y
C7 S2 C8 C9 -81.3(6) . . . . ?
Ru1 S2 C8 C9 33.5(6) . . . . ?
C8 S2 C7 C6 137.5(6) . . . . ?
Ru1 S2 C7 C6 27.5(6) . . . . ?
S2 C7 C6 C5 -78.0(7) . . . . ?
C1 N1 C5 C4 0.2(9) . . . . ?
Ru1 N1 C5 C4 176.4(5) . . . . ?
C1 N1 C5 C6 -175.2(6) . . . . ?
Ru1 N1 C5 C6 1.0(9) . . . . ?
C7 C6 C5 N1 66.3(8) . . . . ?
C7 C6 C5 C4 -109.3(7) . . . . ?
N1 C5 C4 C3 1.6(11) . . . . ?
C6 C5 C4 C3 177.2(8) . . . . ?
C5 C4 C3 C2 -1.8(13) . . . . ?
C4 C3 C2 C1 0.2(12) . . . . ?
C5 N1 C1 C2 -2.0(10) . . . . ?
Ru1 N1 C1 C2 -178.5(5) . . . . ?
C3 C2 C1 N1 1.8(11) . . . . ?
C29 P1 C17 C18 164.8(6) . . . . ?
C23 P1 C17 C18 -88.9(6) . . . . ?
Ru1 P1 C17 C18 41.6(6) . . . . ?
C29 P1 C17 C22 -19.5(6) . . . . ?
C23 P1 C17 C22 86.8(6) . . . . ?
Ru1 P1 C17 C22 -142.7(5) . . . . ?
C22 C17 C18 C19 -1.0(11) . . . . ?
P1 C17 C18 C19 174.9(6) . . . . ?
C17 C18 C19 C20 2.2(12) . . . . ?
C18 C19 C20 C21 -1.8(12) . . . . ?
C19 C20 C21 C22 0.2(11) . . . . ?
C20 C21 C22 C17 1.0(11) . . . . ?
C18 C17 C22 C21 -0.6(10) . . . . ?
P1 C17 C22 C21 -176.4(5) . . . . ?
C29 P1 C23 C24 110.6(5) . . . . ?
C17 P1 C23 C24 6.1(6) . . . . ?
Ru1 P1 C23 C24 -121.6(5) . . . . ?
C29 P1 C23 C28 -72.5(5) . . . . ?
C17 P1 C23 C28 -177.0(5) . . . . ?
Ru1 P1 C23 C28 55.3(6) . . . . ?
C28 C23 C24 C25 1.7(9) . . . . ?
P1 C23 C24 C25 178.8(5) . . . . ?
C23 C24 C25 C26 -1.2(11) . . . . ?
C24 C25 C26 C27 1.1(11) . . . . ?
C25 C26 C27 C28 -1.6(11) . . . . ?
C26 C27 C28 C23 2.2(11) . . . . ?
C24 C23 C28 C27 -2.2(9) . . . . ?
P1 C23 C28 C27 -179.3(5) . . . . ?
C17 P1 C29 C30 -70.5(5) . . . . ?
C23 P1 C29 C30 -174.8(5) . . . . ?
Ru1 P1 C29 C30 53.7(5) . . . . ?
C17 P1 C29 C34 109.5(6) . . . . ?
C23 P1 C29 C34 5.1(6) . . . . ?
Ru1 P1 C29 C34 -126.3(5) . . . . ?
C34 C29 C30 C31 -0.1(9) . . . . ?
P1 C29 C30 C31 179.9(5) . . . . ?
C29 C30 C31 C32 1.1(10) . . . . ?
C30 C31 C32 C33 -0.9(11) . . . . ?
C31 C32 C33 C34 -0.2(12) . . . . ?
C30 C29 C34 C33 -1.0(9) . . . . ?
P1 C29 C34 C33 179.0(5) . . . . ?
C32 C33 C34 C29 1.2(11) . . . . ?
