#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320984.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_4320984
loop_
_publ_author_name
'Sue Roche'
'Harry Adams'
'Sharon E. Spey'
'James A. Thomas'
_publ_section_title
;
 Controlling Substitution Chemistry in Ruthenium(II) Systems. Synthesis of
 Heteroleptic Complexes Incorporating the [Ru([9]aneS3)]2+ Metal Center
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2385
_journal_page_last               2390
_journal_paper_doi               10.1021/ic991336g
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C18 H25 F12 N3 P2 Ru S3'
_chemical_formula_weight         770.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.518(3)
_cell_angle_beta                 100.542(3)
_cell_angle_gamma                112.493(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3958(19)
_cell_length_b                   11.4280(19)
_cell_length_c                   11.930(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1355.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9012
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.8368
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6186
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0964P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                4538
_reflns_number_total             6186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991336g_3.cif
_cod_data_source_block           iaj3m
_cod_database_code               4320984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.13151(3) 0.31850(3) 0.25994(3) 0.03807(14) Uani 1 1 d . C .
P1 P 0.11690(13) 0.24393(11) -0.29725(11) 0.0473(3) Uani 1 1 d D . .
P2 P -0.43571(12) 0.10278(13) -0.18822(11) 0.0516(3) Uani 1 1 d D . .
S1 S -0.03909(11) 0.29318(12) 0.34609(13) 0.0506(3) Uani 1 1 d D . .
S2 S 0.04936(12) 0.41992(12) 0.13853(13) 0.0558(4) Uani 1 1 d D . .
S3 S -0.00585(11) 0.12191(11) 0.11909(10) 0.0445(3) Uani 1 1 d . . .
N1 N 0.2921(3) 0.3419(4) 0.1831(3) 0.0407(8) Uani 1 1 d . . .
N2 N 0.2571(4) 0.4992(3) 0.3965(3) 0.0409(7) Uani 1 1 d DU . .
N3 N 0.1972(3) 0.2112(3) 0.3584(3) 0.0367(7) Uani 1 1 d . . .
F1 F 0.1814(4) 0.3277(4) -0.1631(2) 0.0949(13) Uani 1 1 d D A .
F2 F 0.1829(5) 0.3751(3) -0.3327(4) 0.1059(15) Uani 1 1 d D A .
F3A F 0.2460(10) 0.231(2) -0.314(2) 0.117(6) Uani 0.57(4) 1 d PDU A 1
F3B F 0.2373(8) 0.2063(12) -0.283(2) 0.070(5) Uani 0.43(4) 1 d PDU A 2
F4 F 0.0498(3) 0.1626(4) -0.4320(2) 0.0792(10) Uani 1 1 d D A .
F5 F 0.0425(5) 0.1138(3) -0.2621(4) 0.1104(16) Uani 1 1 d D A .
F6 F -0.0100(3) 0.2686(5) -0.2951(4) 0.1057(15) Uani 1 1 d D A .
F7 F -0.3443(3) 0.0274(3) -0.1961(3) 0.0743(9) Uani 1 1 d D B .
F8 F -0.4945(4) 0.0473(4) -0.3282(2) 0.0798(10) Uani 1 1 d D B .
F9 F -0.5482(3) -0.0284(4) -0.1800(4) 0.1001(13) Uani 1 1 d D B .
F10A F -0.5403(13) 0.1609(18) -0.1763(10) 0.080(4) Uani 0.69(5) 1 d PDU B 1
F10B F -0.492(5) 0.209(3) -0.200(3) 0.108(11) Uani 0.31(5) 1 d PDU B 2
F11 F -0.3791(3) 0.1497(4) -0.0479(2) 0.0902(12) Uani 1 1 d D B .
F12 F -0.3196(3) 0.2287(3) -0.1978(4) 0.0996(14) Uani 1 1 d D B .
C1A C -0.1312(12) 0.3849(12) 0.2905(10) 0.053(2) Uani 0.520(10) 1 d PDU C 1
H1AA H -0.2251 0.3367 0.2801 0.064 Uiso 0.520(10) 1 calc PR C 1
H1AB H -0.0997 0.4713 0.3455 0.064 Uiso 0.520(10) 1 calc PR C 1
C1B C -0.1403(10) 0.3457(10) 0.2425(9) 0.0519(19) Uani 0.480(10) 1 d PDU C 2
H1BA H -0.1939 0.2716 0.1730 0.062 Uiso 0.480(10) 1 calc PR C 2
H1BB H -0.2001 0.3672 0.2814 0.062 Uiso 0.480(10) 1 calc PR C 2
C2A C -0.1036(9) 0.3973(11) 0.1710(9) 0.0551(19) Uani 0.520(10) 1 d PDU C 1
H2AA H -0.1211 0.4703 0.1554 0.066 Uiso 0.520(10) 1 calc PR C 1
H2AB H -0.1711 0.3185 0.1117 0.066 Uiso 0.520(10) 1 calc PR C 1
C2B C -0.0613(12) 0.4641(11) 0.2016(11) 0.056(2) Uani 0.480(10) 1 d PDU C 2
H2BA H -0.0134 0.5425 0.2683 0.067 Uiso 0.480(10) 1 calc PR C 2
H2BB H -0.1196 0.4810 0.1433 0.067 Uiso 0.480(10) 1 calc PR C 2
C3A C -0.0570(18) 0.2914(10) 0.0047(8) 0.079(5) Uani 0.520(10) 1 d PDU C 1
H3AA H -0.1477 0.2720 0.0045 0.095 Uiso 0.520(10) 1 calc PR C 1
H3AB H -0.0417 0.3268 -0.0620 0.095 Uiso 0.520(10) 1 calc PR C 1
C3B C -0.013(2) 0.3054(9) -0.0072(7) 0.078(5) Uani 0.480(10) 1 d PDU C 2
H3BA H -0.0918 0.3108 -0.0482 0.093 Uiso 0.480(10) 1 calc PR C 2
H3BB H 0.0523 0.3357 -0.0500 0.093 Uiso 0.480(10) 1 calc PR C 2
C4 C -0.0457(6) 0.1689(5) -0.0168(4) 0.0631(15) Uani 1 1 d D C .
H4AA H 0.0226 0.1759 -0.0567 0.076 Uiso 0.520(10) 1 calc PR C 1
H4AB H -0.1285 0.0998 -0.0695 0.076 Uiso 0.520(10) 1 calc PR C 1
H4BA H 0.0217 0.1744 -0.0575 0.076 Uiso 0.480(10) 1 d PR C 2
H4BB H -0.1292 0.1001 -0.0688 0.076 Uiso 0.480(10) 1 d PR C 2
C5 C -0.1648(4) 0.0633(5) 0.1560(5) 0.0546(13) Uani 1 1 d . C .
H5A H -0.2237 0.0916 0.1109 0.066 Uiso 1 1 calc R . .
H5B H -0.2059 -0.0323 0.1343 0.066 Uiso 1 1 calc R . .
C6 C -0.1442(5) 0.1172(5) 0.2878(5) 0.0526(12) Uani 1 1 d . C .
H6A H -0.1051 0.0708 0.3309 0.063 Uiso 1 1 calc R . .
H6B H -0.2296 0.0992 0.3021 0.063 Uiso 1 1 calc R . .
C7 C 0.3194(5) 0.2409(5) 0.1445(4) 0.0489(11) Uani 1 1 d . C .
H7A H 0.2643 0.1577 0.1476 0.059 Uiso 1 1 calc R . .
C8 C 0.4263(5) 0.2548(5) 0.0999(4) 0.0545(12) Uani 1 1 d . . .
H8A H 0.4421 0.1822 0.0725 0.065 Uiso 1 1 calc R C .
C9 C 0.5091(5) 0.3789(7) 0.0970(5) 0.0685(17) Uani 1 1 d . C .
H9A H 0.5820 0.3909 0.0678 0.082 Uiso 1 1 calc R . .
C10 C 0.4833(5) 0.4841(6) 0.1372(5) 0.0645(15) Uani 1 1 d . . .
H10A H 0.5391 0.5685 0.1373 0.077 Uiso 1 1 calc R C .
C11 C 0.3738(5) 0.4623(5) 0.1774(4) 0.0518(12) Uani 1 1 d . C .
H11A H 0.3544 0.5333 0.2018 0.062 Uiso 1 1 calc R . .
C14 C 0.4201(4) 0.7286(4) 0.5794(3) 0.0545(9) Uani 1 1 d DU . .
H14A H 0.4780 0.8046 0.6396 0.065 Uiso 0.536(7) 1 calc PR D 1
H14B H 0.4727 0.8042 0.6418 0.065 Uiso 0.464(7) 1 calc PR D 2
C12A C 0.3058(4) 0.4852(4) 0.5028(3) 0.0451(12) Uani 0.536(7) 1 d PRDU C 1
H12A H 0.2860 0.4024 0.5148 0.054 Uiso 0.536(7) 1 calc PR D 1
C13A C 0.3875(10) 0.6009(6) 0.5943(7) 0.0493(13) Uani 0.536(7) 1 d PDU C 1
H13A H 0.4217 0.5935 0.6682 0.059 Uiso 0.536(7) 1 calc PR D 1
C15A C 0.3595(10) 0.7330(7) 0.4678(7) 0.0510(13) Uani 0.536(7) 1 d PDU C 1
H15A H 0.3701 0.8140 0.4554 0.061 Uiso 0.536(7) 1 calc PR D 1
C16A C 0.2845(10) 0.6197(6) 0.3762(7) 0.0477(13) Uani 0.536(7) 1 d PDU C 1
H16A H 0.2526 0.6250 0.3007 0.057 Uiso 0.536(7) 1 calc PR D 1
C12B C 0.3560(8) 0.5007(8) 0.4835(7) 0.0470(13) Uani 0.464(7) 1 d PDU C 2
H12B H 0.3631 0.4225 0.4842 0.056 Uiso 0.464(7) 1 calc PR D 2
C13B C 0.4465(10) 0.6174(7) 0.5713(8) 0.0494(13) Uani 0.464(7) 1 d PDU C 2
H13B H 0.5208 0.6207 0.6221 0.059 Uiso 0.464(7) 1 calc PR D 2
C15B C 0.3215(9) 0.7281(8) 0.4996(9) 0.0499(14) Uani 0.464(7) 1 d PDU C 2
H15B H 0.3083 0.8042 0.5048 0.060 Uiso 0.464(7) 1 calc PR D 2
C16B C 0.2384(9) 0.6150(7) 0.4089(9) 0.0463(13) Uani 0.464(7) 1 d PDU C 2
H16B H 0.1687 0.6157 0.3550 0.056 Uiso 0.464(7) 1 calc PR D 2
C17 C 0.2225(4) 0.1404(4) 0.4017(4) 0.0415(9) Uani 1 1 d . C .
C18 C 0.2589(5) 0.0536(5) 0.4592(4) 0.0501(11) Uani 1 1 d . . .
H18A H 0.2953 0.0090 0.4098 0.075 Uiso 1 1 calc R C .
H18B H 0.1820 -0.0101 0.4719 0.075 Uiso 1 1 calc R . .
H18C H 0.3237 0.1043 0.5342 0.075 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
N3 Ru1 N1 87.22(13) . . ?
N3 Ru1 N2 91.00(13) . . ?
N1 Ru1 N2 89.43(14) . . ?
N3 Ru1 S2 175.02(10) . . ?
N1 Ru1 S2 92.32(10) . . ?
N2 Ru1 S2 93.96(10) . . ?
N3 Ru1 S3 87.71(10) . . ?
N1 Ru1 S3 92.16(10) . . ?
N2 Ru1 S3 177.90(9) . . ?
S2 Ru1 S3 87.35(5) . . ?
N3 Ru1 S1 91.83(10) . . ?
N1 Ru1 S1 178.89(9) . . ?
N2 Ru1 S1 90.02(10) . . ?
S2 Ru1 S1 88.69(5) . . ?
S3 Ru1 S1 88.37(5) . . ?
F2 P1 F3A 81.7(12) . . ?
F2 P1 F3B 97.9(5) . . ?
F3A P1 F3B 18.6(12) . . ?
F2 P1 F1 88.0(3) . . ?
F3A P1 F1 94.7(7) . . ?
F3B P1 F1 86.4(8) . . ?
F2 P1 F4 91.2(2) . . ?
F3A P1 F4 86.7(7) . . ?
F3B P1 F4 95.2(8) . . ?
F1 P1 F4 178.3(2) . . ?
F2 P1 F6 90.7(3) . . ?
F3A P1 F6 171.2(13) . . ?
F3B P1 F6 170.2(7) . . ?
F1 P1 F6 89.3(2) . . ?
F4 P1 F6 89.2(2) . . ?
F2 P1 F5 176.4(3) . . ?
F3A P1 F5 101.9(12) . . ?
F3B P1 F5 85.7(5) . . ?
F1 P1 F5 92.2(2) . . ?
F4 P1 F5 88.5(2) . . ?
F6 P1 F5 85.7(3) . . ?
F12 P2 F10A 99.2(8) . . ?
F12 P2 F10B 73(2) . . ?
F10A P2 F10B 27.5(17) . . ?
F12 P2 F8 92.3(2) . . ?
F10A P2 F8 92.4(4) . . ?
F10B P2 F8 85.7(12) . . ?
F12 P2 F11 90.3(2) . . ?
F10A P2 F11 89.2(4) . . ?
F10B P2 F11 97.1(13) . . ?
F8 P2 F11 176.7(2) . . ?
F12 P2 F9 176.9(3) . . ?
F10A P2 F9 83.9(8) . . ?
F10B P2 F9 110(2) . . ?
F8 P2 F9 87.2(2) . . ?
F11 P2 F9 90.1(2) . . ?
F12 P2 F7 88.6(2) . . ?
F10A P2 F7 172.1(8) . . ?
F10B P2 F7 160(2) . . ?
F8 P2 F7 88.42(19) . . ?
F11 P2 F7 89.6(2) . . ?
F9 P2 F7 88.4(2) . . ?
C6 S1 C1B 96.3(4) . . ?
C6 S1 C1A 109.0(5) . . ?
C1B S1 C1A 19.2(4) . . ?
C6 S1 Ru1 102.17(17) . . ?
C1B S1 Ru1 99.6(4) . . ?
C1A S1 Ru1 109.7(3) . . ?
C2B S2 C2A 23.0(4) . . ?
C2B S2 C3B 118.8(9) . . ?
C2A S2 C3B 99.5(8) . . ?
C2B S2 C3A 103.5(8) . . ?
C2A S2 C3A 83.2(8) . . ?
C3B S2 C3A 16.6(11) . . ?
C2B S2 Ru1 107.0(4) . . ?
C2A S2 Ru1 102.8(3) . . ?
C3B S2 Ru1 104.7(3) . . ?
C3A S2 Ru1 105.6(3) . . ?
C4 S3 C5 102.6(2) . . ?
C4 S3 Ru1 104.52(16) . . ?
C5 S3 Ru1 106.25(18) . . ?
C7 N1 C11 117.5(4) . . ?
C7 N1 Ru1 121.6(3) . . ?
C11 N1 Ru1 120.8(3) . . ?
C12A N2 C16A 122.7(4) . . ?
C12A N2 C12B 26.7(5) . . ?
C16A N2 C12B 113.1(6) . . ?
C12A N2 C16B 111.8(5) . . ?
C16A N2 C16B 29.3(5) . . ?
C12B N2 C16B 116.8(5) . . ?
C12A N2 Ru1 115.5(3) . . ?
C16A N2 Ru1 121.8(4) . . ?
C12B N2 Ru1 119.0(4) . . ?
C16B N2 Ru1 124.0(4) . . ?
C17 N3 Ru1 172.1(4) . . ?
C2A C1A S1 105.2(6) . . ?
C2B C1B S1 115.3(8) . . ?
C1A C2A S2 124.8(7) . . ?
C1B C2B S2 105.5(7) . . ?
C4 C3A S2 118.6(6) . . ?
C4 C3B S2 118.6(6) . . ?
C3B C4 C3A 20.8(14) . . ?
C3B C4 S3 118.3(4) . . ?
C3A C4 S3 113.2(5) . . ?
C6 C5 S3 110.6(3) . . ?
C5 C6 S1 114.0(3) . . ?
N1 C7 C8 122.7(5) . . ?
C9 C8 C7 118.5(5) . . ?
C10 C9 C8 119.6(5) . . ?
C11 C10 C9 118.6(5) . . ?
N1 C11 C10 123.0(5) . . ?
C15B C14 C13B 121.4(5) . . ?
C15B C14 C15A 26.0(5) . . ?
C13B C14 C15A 111.8(7) . . ?
C15B C14 C13A 110.3(6) . . ?
C13B C14 C13A 30.6(5) . . ?
C15A C14 C13A 115.5(4) . . ?
N2 C12A C13A 117.1(4) . . ?
C12A C13A C14 123.1(5) . . ?
C16A C15A C14 121.3(6) . . ?
N2 C16A C15A 119.9(5) . . ?
N2 C12B C13B 121.9(6) . . ?
C14 C13B C12B 117.4(6) . . ?
C14 C15B C16B 120.3(6) . . ?
C15B C16B N2 121.5(6) . . ?
N3 C17 C18 178.1(5) . . ?
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 N3 2.085(3) . ?
Ru1 N1 2.142(4) . ?
Ru1 N2 2.150(4) . ?
Ru1 S2 2.2944(12) . ?
Ru1 S3 2.2999(12) . ?
Ru1 S1 2.3084(13) . ?
P1 F2 1.573(2) . ?
P1 F3A 1.578(3) . ?
P1 F3B 1.578(3) . ?
P1 F1 1.578(2) . ?
P1 F4 1.579(2) . ?
P1 F6 1.580(2) . ?
P1 F5 1.581(2) . ?
P2 F12 1.579(2) . ?
P2 F10A 1.586(3) . ?
P2 F10B 1.587(3) . ?
P2 F8 1.587(2) . ?
P2 F11 1.587(2) . ?
P2 F9 1.591(2) . ?
P2 F7 1.591(2) . ?
S1 C6 1.818(5) . ?
S1 C1B 1.870(7) . ?
S1 C1A 1.865(6) . ?
S2 C2B 1.762(7) . ?
S2 C2A 1.788(7) . ?
S2 C3B 1.801(8) . ?
S2 C3A 1.802(8) . ?
S3 C4 1.832(5) . ?
S3 C5 1.843(5) . ?
N1 C7 1.332(6) . ?
N1 C11 1.358(5) . ?
N2 C12A 1.352(5) . ?
N2 C16A 1.368(6) . ?
N2 C12B 1.378(6) . ?
N2 C16B 1.405(6) . ?
N3 C17 1.132(5) . ?
C1A C2A 1.534(9) . ?
C1B C2B 1.532(9) . ?
C3A C4 1.436(9) . ?
C3B C4 1.436(9) . ?
C5 C6 1.518(7) . ?
C7 C8 1.383(7) . ?
C8 C9 1.382(8) . ?
C9 C10 1.368(9) . ?
C10 C11 1.369(8) . ?
C14 C15B 1.331(7) . ?
C14 C13B 1.404(7) . ?
C14 C15A 1.403(7) . ?
C14 C13A 1.415(6) . ?
C12A C13A 1.402(8) . ?
C15A C16A 1.377(9) . ?
C12B C13B 1.408(8) . ?
C15B C16B 1.385(9) . ?
C17 C18 1.445(6) . ?
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
N3 Ru1 S1 C6 -67.44(19) . . . . ?
N1 Ru1 S1 C6 -98(5) . . . . ?
N2 Ru1 S1 C6 -158.44(19) . . . . ?
S2 Ru1 S1 C6 107.60(17) . . . . ?
S3 Ru1 S1 C6 20.21(17) . . . . ?
N3 Ru1 S1 C1B -166.1(3) . . . . ?
N1 Ru1 S1 C1B 163(5) . . . . ?
N2 Ru1 S1 C1B 102.9(3) . . . . ?
S2 Ru1 S1 C1B 8.9(3) . . . . ?
S3 Ru1 S1 C1B -78.4(3) . . . . ?
N3 Ru1 S1 C1A 177.0(5) . . . . ?
N1 Ru1 S1 C1A 147(5) . . . . ?
N2 Ru1 S1 C1A 86.0(5) . . . . ?
S2 Ru1 S1 C1A -8.0(5) . . . . ?
S3 Ru1 S1 C1A -95.3(5) . . . . ?
N3 Ru1 S2 C2B 112.1(12) . . . . ?
N1 Ru1 S2 C2B -163.4(5) . . . . ?
N2 Ru1 S2 C2B -73.9(5) . . . . ?
S3 Ru1 S2 C2B 104.5(5) . . . . ?
S1 Ru1 S2 C2B 16.1(5) . . . . ?
N3 Ru1 S2 C2A 88.7(12) . . . . ?
N1 Ru1 S2 C2A 173.2(4) . . . . ?
N2 Ru1 S2 C2A -97.2(4) . . . . ?
S3 Ru1 S2 C2A 81.1(4) . . . . ?
S1 Ru1 S2 C2A -7.3(4) . . . . ?
N3 Ru1 S2 C3B -14.9(13) . . . . ?
N1 Ru1 S2 C3B 69.6(7) . . . . ?
N2 Ru1 S2 C3B 159.2(7) . . . . ?
S3 Ru1 S2 C3B -22.4(7) . . . . ?
S1 Ru1 S2 C3B -110.9(7) . . . . ?
N3 Ru1 S2 C3A 2.3(13) . . . . ?
N1 Ru1 S2 C3A 86.8(7) . . . . ?
N2 Ru1 S2 C3A 176.3(7) . . . . ?
S3 Ru1 S2 C3A -5.3(7) . . . . ?
S1 Ru1 S2 C3A -93.7(7) . . . . ?
N3 Ru1 S3 C4 -159.6(2) . . . . ?
N1 Ru1 S3 C4 -72.5(2) . . . . ?
N2 Ru1 S3 C4 148(3) . . . . ?
S2 Ru1 S3 C4 19.7(2) . . . . ?
S1 Ru1 S3 C4 108.5(2) . . . . ?
N3 Ru1 S3 C5 92.29(18) . . . . ?
N1 Ru1 S3 C5 179.42(18) . . . . ?
N2 Ru1 S3 C5 40(3) . . . . ?
S2 Ru1 S3 C5 -88.36(16) . . . . ?
S1 Ru1 S3 C5 0.40(16) . . . . ?
N3 Ru1 N1 C7 45.6(3) . . . . ?
N2 Ru1 N1 C7 136.6(3) . . . . ?
S2 Ru1 N1 C7 -129.4(3) . . . . ?
S3 Ru1 N1 C7 -42.0(3) . . . . ?
S1 Ru1 N1 C7 76(5) . . . . ?
N3 Ru1 N1 C11 -131.2(3) . . . . ?
N2 Ru1 N1 C11 -40.2(3) . . . . ?
S2 Ru1 N1 C11 53.8(3) . . . . ?
S3 Ru1 N1 C11 141.2(3) . . . . ?
S1 Ru1 N1 C11 -101(5) . . . . ?
N3 Ru1 N2 C12A -15.3(3) . . . . ?
N1 Ru1 N2 C12A -102.5(3) . . . . ?
S2 Ru1 N2 C12A 165.2(3) . . . . ?
S3 Ru1 N2 C12A 37(3) . . . . ?
S1 Ru1 N2 C12A 76.5(3) . . . . ?
N3 Ru1 N2 C16A 165.0(6) . . . . ?
N1 Ru1 N2 C16A 77.8(6) . . . . ?
S2 Ru1 N2 C16A -14.5(6) . . . . ?
S3 Ru1 N2 C16A -143(3) . . . . ?
S1 Ru1 N2 C16A -103.2(6) . . . . ?
N3 Ru1 N2 C12B 14.5(6) . . . . ?
N1 Ru1 N2 C12B -72.7(6) . . . . ?
S2 Ru1 N2 C12B -165.0(6) . . . . ?
S3 Ru1 N2 C12B 66(3) . . . . ?
S1 Ru1 N2 C12B 106.3(6) . . . . ?
N3 Ru1 N2 C16B -160.1(6) . . . . ?
N1 Ru1 N2 C16B 112.7(6) . . . . ?
S2 Ru1 N2 C16B 20.4(6) . . . . ?
S3 Ru1 N2 C16B -108(3) . . . . ?
S1 Ru1 N2 C16B -68.2(6) . . . . ?
N1 Ru1 N3 C17 -95(3) . . . . ?
N2 Ru1 N3 C17 176(3) . . . . ?
S2 Ru1 N3 C17 -10(3) . . . . ?
S3 Ru1 N3 C17 -2(3) . . . . ?
S1 Ru1 N3 C17 86(3) . . . . ?
C6 S1 C1A C2A -87.8(9) . . . . ?
C1B S1 C1A C2A -37.4(12) . . . . ?
Ru1 S1 C1A C2A 23.3(10) . . . . ?
C6 S1 C1B C2B -143.6(8) . . . . ?
C1A S1 C1B C2B 83.5(16) . . . . ?
Ru1 S1 C1B C2B -40.1(9) . . . . ?
S1 C1A C2A S2 -35.5(13) . . . . ?
C2B S2 C2A C1A -74.7(15) . . . . ?
C3B S2 C2A C1A 136.5(10) . . . . ?
C3A S2 C2A C1A 133.4(10) . . . . ?
Ru1 S2 C2A C1A 28.9(11) . . . . ?
S1 C1B C2B S2 55.6(11) . . . . ?
C2A S2 C2B C1B 40.5(9) . . . . ?
C3B S2 C2B C1B 76.1(9) . . . . ?
C3A S2 C2B C1B 69.2(9) . . . . ?
Ru1 S2 C2B C1B -42.0(9) . . . . ?
C2B S2 C3A C4 -128.3(13) . . . . ?
C2A S2 C3A C4 -117.4(14) . . . . ?
C3B S2 C3A C4 73.2(13) . . . . ?
Ru1 S2 C3A C4 -16.0(15) . . . . ?
C2B S2 C3B C4 -97.4(14) . . . . ?
C2A S2 C3B C4 -84.1(14) . . . . ?
C3A S2 C3B C4 -73.4(13) . . . . ?
Ru1 S2 C3B C4 21.9(16) . . . . ?
S2 C3B C4 C3A 74.7(12) . . . . ?
S2 C3B C4 S3 -6.3(19) . . . . ?
S2 C3A C4 C3B -74.4(12) . . . . ?
S2 C3A C4 S3 34.6(16) . . . . ?
C5 S3 C4 C3B 98.1(11) . . . . ?
Ru1 S3 C4 C3B -12.6(11) . . . . ?
C5 S3 C4 C3A 75.7(9) . . . . ?
Ru1 S3 C4 C3A -35.1(9) . . . . ?
C4 S3 C5 C6 -135.8(4) . . . . ?
Ru1 S3 C5 C6 -26.4(4) . . . . ?
S3 C5 C6 S1 47.6(4) . . . . ?
C1B S1 C6 C5 57.1(5) . . . . ?
C1A S1 C6 C5 71.8(5) . . . . ?
Ru1 S1 C6 C5 -44.2(4) . . . . ?
C11 N1 C7 C8 0.1(6) . . . . ?
Ru1 N1 C7 C8 -176.8(3) . . . . ?
N1 C7 C8 C9 1.0(7) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C7 N1 C11 C10 -1.9(7) . . . . ?
Ru1 N1 C11 C10 175.0(4) . . . . ?
C9 C10 C11 N1 2.5(8) . . . . ?
C16A N2 C12A C13A 0.1(9) . . . . ?
C12B N2 C12A C13A 76.1(10) . . . . ?
C16B N2 C12A C13A -30.6(9) . . . . ?
Ru1 N2 C12A C13A -179.6(5) . . . . ?
N2 C12A C13A C14 -0.2(12) . . . . ?
C15B C14 C13A C12A 31.1(12) . . . . ?
C13B C14 C13A C12A -86.7(11) . . . . ?
C15A C14 C13A C12A 3.3(13) . . . . ?
C15B C14 C15A C16A -90.6(13) . . . . ?
C13B C14 C15A C16A 26.7(13) . . . . ?
C13A C14 C15A C16A -6.5(13) . . . . ?
C12A N2 C16A C15A -3.2(12) . . . . ?
C12B N2 C16A C15A -31.5(12) . . . . ?
C16B N2 C16A C15A 72.6(11) . . . . ?
Ru1 N2 C16A C15A 176.4(7) . . . . ?
C14 C15A C16A N2 6.6(15) . . . . ?
C12A N2 C12B C13B -94.2(13) . . . . ?
C16A N2 C12B C13B 23.3(13) . . . . ?
C16B N2 C12B C13B -8.8(13) . . . . ?
Ru1 N2 C12B C13B 176.2(8) . . . . ?
C15B C14 C13B C12B -6.8(14) . . . . ?
C15A C14 C13B C12B -34.0(12) . . . . ?
C13A C14 C13B C12B 69.6(10) . . . . ?
N2 C12B C13B C14 10.1(15) . . . . ?
C13B C14 C15B C16B 2.8(14) . . . . ?
C15A C14 C15B C16B 77.9(12) . . . . ?
C13A C14 C15B C16B -29.0(13) . . . . ?
C14 C15B C16B N2 -1.5(16) . . . . ?
C12A N2 C16B C15B 33.2(12) . . . . ?
C16A N2 C16B C15B -85.4(12) . . . . ?
C12B N2 C16B C15B 4.4(13) . . . . ?
Ru1 N2 C16B C15B 179.1(7) . . . . ?
Ru1 N3 C17 C18 159(13) . . . . ?
