#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179312 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/09/4320982.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_4320982
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            'C22 H30 F12 N4 O2 P2 Ru S3'
_chemical_formula_weight         869.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.836(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.267(5)
_cell_length_b                   11.5457(18)
_cell_length_c                   26.192(5)
_cell_measurement_temperature    150(2)
_cell_volume                     6385(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.548
_diffrn_measured_fraction_theta_max 0.548
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            6223
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.9164
_exptl_absorpt_correction_T_min  0.7765
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                3398
_reflns_number_total             4350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991336g_1.cif
_cod_data_source_block           iaj4
_cod_original_sg_symbol_H-M      'C 1 c 1'
_cod_database_code               4320982
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
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 0.198441(16) 0.00719(3) 0.378177(12) 0.02190(12) Uani 1 1 d . . .
S1 S 0.23655(5) -0.12931(10) 0.44881(4) 0.0248(3) Uani 1 1 d . . .
S2 S 0.25599(6) 0.14376(10) 0.44463(4) 0.0259(3) Uani 1 1 d . . .
S3 S 0.28785(5) -0.02364(10) 0.36287(4) 0.0276(3) Uani 1 1 d . . .
P1 P 0.19228(7) -0.02051(12) 0.12772(5) 0.0368(4) Uani 1 1 d D . .
P2 P 0.98226(6) 0.41532(11) 0.10634(4) 0.0321(3) Uani 1 1 d D . .
F1A F 0.2519(4) 0.0369(9) 0.1248(6) 0.096(6) Uani 0.446(17) 1 d PDU A 1
F1B F 0.2535(4) 0.0566(11) 0.1523(7) 0.123(6) Uani 0.554(17) 1 d PDU A 2
F2 F 0.2210(3) -0.0314(6) 0.19345(12) 0.152(3) Uani 1 1 d D A .
F3 F 0.2282(2) -0.1373(3) 0.12927(18) 0.0820(13) Uani 1 1 d D A .
F4A F 0.1408(5) -0.0738(17) 0.1449(8) 0.132(8) Uani 0.446(17) 1 d PDU A 1
F4B F 0.1276(3) -0.0875(8) 0.1029(7) 0.105(6) Uani 0.554(17) 1 d PDU A 2
F5A F 0.1568(9) -0.0469(16) 0.0631(2) 0.101(7) Uani 0.446(17) 1 d PDU A 1
F5B F 0.1846(7) 0.0174(10) 0.0676(3) 0.081(4) Uani 0.554(17) 1 d PDU A 2
F6 F 0.15701(19) 0.0972(2) 0.12500(19) 0.0822(14) Uani 1 1 d D A .
F7 F 0.93062(17) 0.5012(3) 0.11018(15) 0.0703(12) Uani 1 1 d D . .
F8 F 0.96759(17) 0.4656(3) 0.04535(9) 0.0571(10) Uani 1 1 d D . .
F9 F 0.92746(14) 0.3216(3) 0.07791(12) 0.0532(9) Uani 1 1 d D . .
F10 F 1.03298(15) 0.3287(3) 0.10158(14) 0.0612(10) Uani 1 1 d D . .
F11 F 0.99547(16) 0.3644(3) 0.16658(10) 0.0685(12) Uani 1 1 d D . .
F12 F 1.03693(16) 0.5096(3) 0.13370(13) 0.0610(11) Uani 1 1 d D . .
N1 N 0.16860(19) 0.1450(3) 0.31736(14) 0.0276(10) Uani 1 1 d . . .
N2 N 0.11127(19) 0.0287(3) 0.38657(15) 0.0273(9) Uani 1 1 d . . .
N3 N 0.14902(19) -0.1278(3) 0.31969(14) 0.0265(9) Uani 1 1 d . . .
C1 C 0.2920(2) -0.0533(4) 0.51274(16) 0.0291(11) Uani 1 1 d . . .
H1A H 0.2907 -0.0897 0.5456 0.035 Uiso 1 1 calc R . .
H1B H 0.3348 -0.0612 0.5155 0.035 Uiso 1 1 calc R . .
C2 C 0.2765(2) 0.0728(4) 0.51250(15) 0.0268(11) Uani 1 1 d . . .
H2A H 0.3127 0.1122 0.5408 0.032 Uiso 1 1 calc R . .
H2B H 0.2413 0.0810 0.5229 0.032 Uiso 1 1 calc R . .
C3 C 0.3358(2) 0.1472(4) 0.44461(18) 0.0291(11) Uani 1 1 d . . .
H3A H 0.3522 0.2256 0.4519 0.035 Uiso 1 1 calc R . .
H3B H 0.3643 0.0981 0.4746 0.035 Uiso 1 1 calc R . .
C4 C 0.3340(2) 0.1059(4) 0.38857(17) 0.0306(12) Uani 1 1 d . . .
H4A H 0.3770 0.0914 0.3931 0.037 Uiso 1 1 calc R . .
H4B H 0.3164 0.1668 0.3608 0.037 Uiso 1 1 calc R . .
C5 C 0.3353(2) -0.1316(4) 0.41521(18) 0.0308(12) Uani 1 1 d . . .
H5A H 0.3597 -0.1773 0.4002 0.037 Uiso 1 1 calc R . .
H5B H 0.3647 -0.0926 0.4489 0.037 Uiso 1 1 calc R . .
C6 C 0.2922(2) -0.2104(4) 0.42989(19) 0.0298(11) Uani 1 1 d . . .
H6A H 0.3179 -0.2597 0.4611 0.036 Uiso 1 1 calc R . .
H6B H 0.2687 -0.2598 0.3979 0.036 Uiso 1 1 calc R . .
C7 C 0.1845(2) 0.1519(4) 0.27327(17) 0.0339(13) Uani 1 1 d . . .
H7A H 0.2061 0.0903 0.2666 0.041 Uiso 1 1 calc R . .
C8 C 0.1699(3) 0.2460(5) 0.23796(17) 0.0366(13) Uani 1 1 d . . .
H8A H 0.1813 0.2461 0.2079 0.044 Uiso 1 1 calc R . .
C9 C 0.1388(3) 0.3401(5) 0.2465(2) 0.0439(15) Uani 1 1 d . . .
H9A H 0.1291 0.4045 0.2231 0.053 Uiso 1 1 calc R . .
C10 C 0.1225(3) 0.3343(5) 0.2917(2) 0.0400(14) Uani 1 1 d . . .
H10A H 0.1008 0.3954 0.2988 0.048 Uiso 1 1 calc R . .
C11 C 0.1381(2) 0.2395(4) 0.32563(18) 0.0321(12) Uani 1 1 d . . .
H11A H 0.1276 0.2390 0.3562 0.038 Uiso 1 1 calc R . .
C12 C 0.0567(3) 0.0415(5) 0.3403(2) 0.0382(13) Uani 1 1 d . . .
H12A H 0.0583 0.0411 0.3054 0.046 Uiso 1 1 calc R . .
C13 C -0.0022(3) 0.0554(5) 0.3416(2) 0.0437(14) Uani 1 1 d . . .
H13A H -0.0386 0.0632 0.3084 0.052 Uiso 1 1 calc R . .
C14 C -0.0054(3) 0.0572(5) 0.3929(2) 0.0448(15) Uani 1 1 d . . .
H14A H -0.0438 0.0679 0.3952 0.054 Uiso 1 1 calc R . .
C15 C 0.0491(3) 0.0427(5) 0.4398(2) 0.0393(14) Uani 1 1 d . . .
H15A H 0.0481 0.0415 0.4749 0.047 Uiso 1 1 calc R . .
C16 C 0.1071(2) 0.0298(4) 0.43604(19) 0.0296(12) Uani 1 1 d . . .
H16A H 0.1439 0.0216 0.4690 0.035 Uiso 1 1 calc R . .
C17 C 0.1516(2) -0.1432(4) 0.26987(16) 0.0313(12) Uani 1 1 d . . .
H17A H 0.1740 -0.0897 0.2588 0.038 Uiso 1 1 calc R . .
C18 C 0.1230(3) -0.2332(5) 0.23479(18) 0.0389(13) Uani 1 1 d . . .
H18A H 0.1259 -0.2397 0.2005 0.047 Uiso 1 1 calc R . .
C19 C 0.0898(3) -0.3149(5) 0.2501(2) 0.0445(15) Uani 1 1 d . . .
H19A H 0.0699 -0.3771 0.2267 0.053 Uiso 1 1 calc R . .
C20 C 0.0873(3) -0.3004(5) 0.30184(19) 0.0388(14) Uani 1 1 d . . .
H20A H 0.0656 -0.3536 0.3139 0.047 Uiso 1 1 calc R . .
C21 C 0.1161(2) -0.2093(4) 0.33443(18) 0.0323(12) Uani 1 1 d . . .
H21A H 0.1136 -0.2012 0.3688 0.039 Uiso 1 1 calc R . .
C1S C 0.9992(3) 0.7440(5) 0.0287(2) 0.0543(17) Uani 1 1 d . . .
H1SA H 0.9673 0.7338 -0.0089 0.081 Uiso 1 1 calc R . .
H1SB H 1.0272 0.6785 0.0390 0.081 Uiso 1 1 calc R . .
H1SC H 1.0229 0.8131 0.0305 0.081 Uiso 1 1 calc R . .
O1S O 1.0020(2) 0.7676(4) 0.11739(14) 0.0566(12) Uani 1 1 d . . .
O2S O 0.91140(18) 0.7486(3) 0.04849(15) 0.0463(10) Uani 1 1 d . . .
N1S N 0.9687(2) 0.7540(4) 0.06786(16) 0.0370(11) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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 N3 84.92(13) . . ?
N2 Ru1 N1 87.99(13) . . ?
N3 Ru1 N1 95.70(14) . . ?
N2 Ru1 S1 93.36(10) . . ?
N3 Ru1 S1 89.22(10) . . ?
N1 Ru1 S1 175.00(11) . . ?
N2 Ru1 S3 175.62(10) . . ?
N3 Ru1 S3 90.90(9) . . ?
N1 Ru1 S3 91.13(9) . . ?
S1 Ru1 S3 87.88(4) . . ?
N2 Ru1 S2 96.73(11) . . ?
N3 Ru1 S2 176.40(11) . . ?
N1 Ru1 S2 87.57(11) . . ?
S1 Ru1 S2 87.49(4) . . ?
S3 Ru1 S2 87.52(4) . . ?
C6 S1 C1 100.6(2) . . ?
C6 S1 Ru1 102.12(14) . . ?
C1 S1 Ru1 106.80(14) . . ?
C2 S2 C3 99.0(2) . . ?
C2 S2 Ru1 104.98(15) . . ?
C3 S2 Ru1 106.08(14) . . ?
C4 S3 C5 101.9(2) . . ?
C4 S3 Ru1 104.31(14) . . ?
C5 S3 Ru1 106.16(12) . . ?
F1A P1 F2 96.3(6) . . ?
F1A P1 F4B 154.4(7) . . ?
F2 P1 F4B 107.9(7) . . ?
F1A P1 F1B 27.3(7) . . ?
F2 P1 F1B 72.6(7) . . ?
F4B P1 F1B 174.9(7) . . ?
F1A P1 F5A 96.0(9) . . ?
F2 P1 F5A 163.0(9) . . ?
F4B P1 F5A 58.7(7) . . ?
F1B P1 F5A 121.8(8) . . ?
F1A P1 F5B 64.2(7) . . ?
F2 P1 F5B 160.0(6) . . ?
F4B P1 F5B 92.1(6) . . ?
F1B P1 F5B 87.4(6) . . ?
F5A P1 F5B 35.5(6) . . ?
F1A P1 F4A 167.5(8) . . ?
F2 P1 F4A 71.3(7) . . ?
F4B P1 F4A 38.0(6) . . ?
F1B P1 F4A 140.8(8) . . ?
F5A P1 F4A 96.5(9) . . ?
F5B P1 F4A 128.0(7) . . ?
F1A P1 F6 95.1(4) . . ?
F2 P1 F6 95.3(3) . . ?
F4B P1 F6 90.9(4) . . ?
F1B P1 F6 84.0(6) . . ?
F5A P1 F6 95.2(6) . . ?
F5B P1 F6 82.9(4) . . ?
F4A P1 F6 84.6(7) . . ?
F1A P1 F3 83.8(5) . . ?
F2 P1 F3 85.8(2) . . ?
F4B P1 F3 89.7(4) . . ?
F1B P1 F3 95.4(6) . . ?
F5A P1 F3 84.0(6) . . ?
F5B P1 F3 95.7(4) . . ?
F4A P1 F3 96.7(7) . . ?
F6 P1 F3 178.5(2) . . ?
F11 P2 F10 90.27(18) . . ?
F11 P2 F7 90.22(19) . . ?
F10 P2 F7 179.1(2) . . ?
F11 P2 F8 178.9(2) . . ?
F10 P2 F8 90.24(18) . . ?
F7 P2 F8 89.26(19) . . ?
F11 P2 F12 91.23(18) . . ?
F10 P2 F12 89.2(2) . . ?
F7 P2 F12 91.6(2) . . ?
F8 P2 F12 89.79(17) . . ?
F11 P2 F9 89.74(18) . . ?
F10 P2 F9 90.62(18) . . ?
F7 P2 F9 88.6(2) . . ?
F8 P2 F9 89.24(17) . . ?
F12 P2 F9 179.02(16) . . ?
C7 N1 C11 115.7(4) . . ?
C7 N1 Ru1 123.8(3) . . ?
C11 N1 Ru1 120.1(2) . . ?
C16 N2 C12 116.5(3) . . ?
C16 N2 Ru1 123.8(3) . . ?
C12 N2 Ru1 119.7(2) . . ?
C17 N3 C21 116.3(4) . . ?
C17 N3 Ru1 124.0(3) . . ?
C21 N3 Ru1 119.5(3) . . ?
C2 C1 S1 112.4(3) . . ?
C1 C2 S2 113.8(2) . . ?
C4 C3 S2 111.7(3) . . ?
C3 C4 S3 113.0(3) . . ?
C6 C5 S3 110.0(3) . . ?
C5 C6 S1 112.4(3) . . ?
N1 C7 C8 122.9(4) . . ?
C7 C8 C9 120.9(4) . . ?
C8 C9 C10 116.9(4) . . ?
C11 C10 C9 120.1(4) . . ?
C10 C11 N1 123.6(3) . . ?
N2 C12 C13 123.7(4) . . ?
C14 C13 C12 118.9(5) . . ?
C15 C14 C13 118.0(4) . . ?
C14 C15 C16 120.6(4) . . ?
N2 C16 C15 122.2(5) . . ?
N3 C17 C18 123.2(4) . . ?
C17 C18 C19 120.0(4) . . ?
C18 C19 C20 117.2(5) . . ?
C21 C20 C19 119.9(4) . . ?
C20 C21 N3 123.3(4) . . ?
O1S N1S O2S 123.5(4) . . ?
O1S N1S C1S 118.5(5) . . ?
O2S N1S C1S 118.0(4) . . ?
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 2.145(3) . ?
Ru1 N3 2.149(4) . ?
Ru1 N1 2.150(4) . ?
Ru1 S1 2.3053(11) . ?
Ru1 S3 2.3056(10) . ?
Ru1 S2 2.3132(12) . ?
S1 C6 1.828(4) . ?
S1 C1 1.850(4) . ?
S2 C2 1.829(4) . ?
S2 C3 1.857(4) . ?
S3 C4 1.799(5) . ?
S3 C5 1.838(5) . ?
P1 F1A 1.568(3) . ?
P1 F2 1.568(3) . ?
P1 F4B 1.570(3) . ?
P1 F1B 1.571(3) . ?
P1 F5A 1.571(3) . ?
P1 F5B 1.571(3) . ?
P1 F4A 1.572(3) . ?
P1 F6 1.573(2) . ?
P1 F3 1.578(2) . ?
P2 F11 1.5885(19) . ?
P2 F10 1.591(2) . ?
P2 F7 1.593(2) . ?
P2 F8 1.5960(19) . ?
P2 F12 1.597(2) . ?
P2 F9 1.598(2) . ?
N1 C7 1.354(4) . ?
N1 C11 1.367(5) . ?
N2 C16 1.339(4) . ?
N2 C12 1.346(7) . ?
N3 C17 1.343(4) . ?
N3 C21 1.366(5) . ?
C1 C2 1.500(6) . ?
C3 C4 1.527(5) . ?
C5 C6 1.518(6) . ?
C7 C8 1.374(7) . ?
C8 C9 1.374(7) . ?
C9 C10 1.390(5) . ?
C10 C11 1.359(7) . ?
C12 C13 1.393(7) . ?
C13 C14 1.376(6) . ?
C14 C15 1.357(8) . ?
C15 C16 1.401(6) . ?
C17 C18 1.361(7) . ?
C18 C19 1.382(7) . ?
C19 C20 1.392(5) . ?
C20 C21 1.344(7) . ?
C1S N1S 1.477(5) . ?
O1S N1S 1.210(6) . ?
O2S N1S 1.213(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
N2 Ru1 S1 C6 154.9(2) . . . . ?
N3 Ru1 S1 C6 70.03(19) . . . . ?
N1 Ru1 S1 C6 -99.5(10) . . . . ?
S3 Ru1 S1 C6 -20.89(17) . . . . ?
S2 Ru1 S1 C6 -108.50(17) . . . . ?
N2 Ru1 S1 C1 -99.98(17) . . . . ?
N3 Ru1 S1 C1 175.16(16) . . . . ?
N1 Ru1 S1 C1 5.6(10) . . . . ?
S3 Ru1 S1 C1 84.24(14) . . . . ?
S2 Ru1 S1 C1 -3.37(14) . . . . ?
N2 Ru1 S2 C2 77.63(17) . . . . ?
N3 Ru1 S2 C2 -39.4(13) . . . . ?
N1 Ru1 S2 C2 165.32(17) . . . . ?
S1 Ru1 S2 C2 -15.46(15) . . . . ?
S3 Ru1 S2 C2 -103.45(15) . . . . ?
N2 Ru1 S2 C3 -178.15(18) . . . . ?
N3 Ru1 S2 C3 64.8(13) . . . . ?
N1 Ru1 S2 C3 -90.45(18) . . . . ?
S1 Ru1 S2 C3 88.77(15) . . . . ?
S3 Ru1 S2 C3 0.78(16) . . . . ?
N2 Ru1 S3 C4 144.9(14) . . . . ?
N3 Ru1 S3 C4 162.19(18) . . . . ?
N1 Ru1 S3 C4 66.48(18) . . . . ?
S1 Ru1 S3 C4 -108.62(15) . . . . ?
S2 Ru1 S3 C4 -21.04(15) . . . . ?
N2 Ru1 S3 C5 -107.9(14) . . . . ?
N3 Ru1 S3 C5 -90.57(19) . . . . ?
N1 Ru1 S3 C5 173.72(19) . . . . ?
S1 Ru1 S3 C5 -1.38(17) . . . . ?
S2 Ru1 S3 C5 86.19(17) . . . . ?
N2 Ru1 N1 C7 -148.5(4) . . . . ?
N3 Ru1 N1 C7 -63.8(4) . . . . ?
S1 Ru1 N1 C7 105.7(10) . . . . ?
S3 Ru1 N1 C7 27.2(3) . . . . ?
S2 Ru1 N1 C7 114.6(3) . . . . ?
N2 Ru1 N1 C11 39.6(4) . . . . ?
N3 Ru1 N1 C11 124.2(4) . . . . ?
S1 Ru1 N1 C11 -66.3(12) . . . . ?
S3 Ru1 N1 C11 -144.7(4) . . . . ?
S2 Ru1 N1 C11 -57.3(4) . . . . ?
N3 Ru1 N2 C16 128.1(3) . . . . ?
N1 Ru1 N2 C16 -136.0(3) . . . . ?
S1 Ru1 N2 C16 39.2(3) . . . . ?
S3 Ru1 N2 C16 145.5(12) . . . . ?
S2 Ru1 N2 C16 -48.7(3) . . . . ?
N3 Ru1 N2 C12 -51.5(4) . . . . ?
N1 Ru1 N2 C12 44.4(4) . . . . ?
S1 Ru1 N2 C12 -140.4(4) . . . . ?
S3 Ru1 N2 C12 -34.1(16) . . . . ?
S2 Ru1 N2 C12 131.7(4) . . . . ?
N2 Ru1 N3 C17 136.1(4) . . . . ?
N1 Ru1 N3 C17 48.6(4) . . . . ?
S1 Ru1 N3 C17 -130.5(3) . . . . ?
S3 Ru1 N3 C17 -42.6(3) . . . . ?
S2 Ru1 N3 C17 -106.5(12) . . . . ?
N2 Ru1 N3 C21 -48.7(4) . . . . ?
N1 Ru1 N3 C21 -136.2(4) . . . . ?
S1 Ru1 N3 C21 44.7(3) . . . . ?
S3 Ru1 N3 C21 132.6(3) . . . . ?
S2 Ru1 N3 C21 68.7(14) . . . . ?
C6 S1 C1 C2 133.2(3) . . . . ?
Ru1 S1 C1 C2 27.0(3) . . . . ?
S1 C1 C2 S2 -42.9(4) . . . . ?
C3 S2 C2 C1 -71.9(4) . . . . ?
Ru1 S2 C2 C1 37.5(3) . . . . ?
C2 S2 C3 C4 133.1(3) . . . . ?
Ru1 S2 C3 C4 24.5(3) . . . . ?
S2 C3 C4 S3 -45.3(4) . . . . ?
C5 S3 C4 C3 -67.1(4) . . . . ?
Ru1 S3 C4 C3 43.3(3) . . . . ?
C4 S3 C5 C6 138.3(3) . . . . ?
Ru1 S3 C5 C6 29.4(3) . . . . ?
S3 C5 C6 S1 -51.0(4) . . . . ?
C1 S1 C6 C5 -63.3(4) . . . . ?
Ru1 S1 C6 C5 46.6(4) . . . . ?
C11 N1 C7 C8 -1.5(7) . . . . ?
Ru1 N1 C7 C8 -173.7(4) . . . . ?
N1 C7 C8 C9 1.0(8) . . . . ?
C7 C8 C9 C10 -0.7(8) . . . . ?
C8 C9 C10 C11 1.0(8) . . . . ?
C9 C10 C11 N1 -1.6(8) . . . . ?
C7 N1 C11 C10 1.8(7) . . . . ?
Ru1 N1 C11 C10 174.4(4) . . . . ?
C16 N2 C12 C13 0.0(8) . . . . ?
Ru1 N2 C12 C13 179.6(4) . . . . ?
N2 C12 C13 C14 0.6(9) . . . . ?
C12 C13 C14 C15 -1.4(8) . . . . ?
C13 C14 C15 C16 1.8(8) . . . . ?
C12 N2 C16 C15 0.4(7) . . . . ?
Ru1 N2 C16 C15 -179.2(4) . . . . ?
C14 C15 C16 N2 -1.3(8) . . . . ?
C21 N3 C17 C18 0.7(7) . . . . ?
Ru1 N3 C17 C18 176.0(4) . . . . ?
N3 C17 C18 C19 -0.6(8) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C19 C20 C21 N3 -0.3(8) . . . . ?
C17 N3 C21 C20 -0.3(7) . . . . ?
Ru1 N3 C21 C20 -175.8(4) . . . . ?
