#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:21:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179478 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/75/4337507.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_4337507
loop_
_publ_author_name
'Al-Rawashdeh, Nathir A F'
'Chatterjee, Sayandev'
'Krause, Jeanette A.'
'Connick, William B.'
_publ_section_title
;
 Ruthenium bis-diimine complexes with a chelating thioether ligand:
 delineating 1,10-phenanthrolinyl and 2,2'-bipyridyl ligand substituent
 effects.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              294
_journal_page_last               307
_journal_paper_doi               10.1021/ic4022454
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C50 H62 N4 S2 Ru, 2(P F6), C2 H3 N'
_chemical_formula_sum            'C52 H65 F12 N5 P2 Ru S2'
_chemical_formula_weight         1215.22
_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                 108.383(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.518(2)
_cell_length_b                   9.9121(7)
_cell_length_c                   20.8271(14)
_cell_measurement_reflns_used    6692
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      2.38
_cell_volume                     5782.7(7)
_computing_cell_refinement       'Bruker APEX2 v2.1-4'
_computing_data_collection       'Bruker APEX2 v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35813
_diffrn_reflns_theta_full        31.12
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/4 (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0406
_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)+(0.0597P)²+5.7312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                6489
_reflns_number_total             7176
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic4022454_si_002.cif
_cod_data_source_block           9.CH3CN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4337507
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
Ru Ru 0.5000 0.39969(2) 0.2500 0.03450(8) Uani 1 2 d S . .
S1 S 0.51477(2) 0.22750(6) 0.18284(3) 0.04697(14) Uani 1 1 d . . .
N1 N 0.57200(6) 0.41533(18) 0.30655(9) 0.0369(4) Uani 1 1 d . . .
N2 N 0.52343(6) 0.54743(19) 0.19751(9) 0.0369(3) Uani 1 1 d . . .
C1 C 0.52013(10) 0.0764(3) 0.23496(15) 0.0552(6) Uani 1 1 d . . .
H1A H 0.5184 -0.0053 0.2070 0.066 Uiso 1 1 calc R . .
H1B H 0.5512 0.0763 0.2715 0.066 Uiso 1 1 calc R . .
C2 C 0.57132(11) 0.2491(3) 0.16903(18) 0.0645(8) Uani 1 1 d . . .
C3 C 0.56894(16) 0.3052(4) 0.1074(2) 0.0902(12) Uani 1 1 d . . .
H3 H 0.5388 0.3250 0.0753 0.108 Uiso 1 1 calc R . .
C4 C 0.6105(2) 0.3329(5) 0.0920(4) 0.126(2) Uani 1 1 d . . .
H4 H 0.6089 0.3716 0.0496 0.151 Uiso 1 1 calc R . .
C5 C 0.6533(2) 0.3040(5) 0.1381(5) 0.146(3) Uani 1 1 d . . .
H5 H 0.6817 0.3223 0.1275 0.176 Uiso 1 1 calc R . .
C6 C 0.65650(15) 0.2476(5) 0.2013(4) 0.124(2) Uani 1 1 d . . .
H6 H 0.6868 0.2286 0.2333 0.148 Uiso 1 1 calc R . .
C7 C 0.61464(11) 0.2196(4) 0.2165(2) 0.0871(12) Uani 1 1 d . . .
H7 H 0.6160 0.1810 0.2588 0.105 Uiso 1 1 calc R . .
C8 C 0.59527(8) 0.3449(2) 0.36275(12) 0.0446(5) Uani 1 1 d . . .
H8 H 0.5781 0.2786 0.3786 0.054 Uiso 1 1 calc R . .
C9 C 0.64270(8) 0.3651(3) 0.39803(12) 0.0477(5) Uani 1 1 d . . .
H9 H 0.6576 0.3113 0.4367 0.057 Uiso 1 1 calc R . .
C10 C 0.66924(7) 0.4630(2) 0.37790(11) 0.0419(4) Uani 1 1 d . . .
C11 C 0.64524(7) 0.5339(2) 0.31931(11) 0.0402(4) Uani 1 1 d . . .
H11 H 0.6617 0.6011 0.3029 0.048 Uiso 1 1 calc R . .
C12 C 0.59757(7) 0.5079(2) 0.28442(10) 0.0354(4) Uani 1 1 d . . .
C15 C 0.57056(7) 0.5777(2) 0.22124(10) 0.0361(4) Uani 1 1 d . . .
C16 C 0.59122(8) 0.6668(2) 0.18723(11) 0.0424(4) Uani 1 1 d . . .
H16 H 0.6245 0.6849 0.2047 0.051 Uiso 1 1 calc R . .
C17 C 0.56401(8) 0.7300(2) 0.12791(12) 0.0452(5) Uani 1 1 d . A .
C18 C 0.51538(9) 0.7010(3) 0.10599(12) 0.0531(6) Uani 1 1 d . . .
H18 H 0.4950 0.7437 0.0666 0.064 Uiso 1 1 calc R . .
C19 C 0.49648(8) 0.6104(3) 0.14111(12) 0.0481(5) Uani 1 1 d . . .
H19 H 0.4632 0.5919 0.1249 0.058 Uiso 1 1 calc R . .
C20 C 0.72146(8) 0.4875(3) 0.41907(13) 0.0511(6) Uani 1 1 d . . .
C21 C 0.74959(10) 0.3559(3) 0.4198(2) 0.0720(9) Uani 1 1 d . . .
H21A H 0.7482 0.3326 0.3735 0.108 Uiso 1 1 calc R . .
H21B H 0.7355 0.2828 0.4389 0.108 Uiso 1 1 calc R . .
H21C H 0.7829 0.3687 0.4476 0.108 Uiso 1 1 calc R . .
C22 C 0.72389(11) 0.5264(4) 0.49180(16) 0.0739(9) Uani 1 1 d . . .
H22A H 0.7572 0.5428 0.5188 0.111 Uiso 1 1 calc R . .
H22B H 0.7109 0.4528 0.5121 0.111 Uiso 1 1 calc R . .
H22C H 0.7051 0.6085 0.4907 0.111 Uiso 1 1 calc R . .
C23 C 0.74454(9) 0.5996(3) 0.39013(18) 0.0662(8) Uani 1 1 d . . .
H23A H 0.7448 0.5742 0.3448 0.099 Uiso 1 1 calc R . .
H23B H 0.7774 0.6137 0.4196 0.099 Uiso 1 1 calc R . .
H23C H 0.7263 0.6832 0.3874 0.099 Uiso 1 1 calc R . .
C26 C 0.58644(10) 0.8238(3) 0.08798(13) 0.0547(6) Uani 1 1 d D . .
C27A C 0.6016(2) 0.7413(5) 0.0380(3) 0.1024(19) Uani 0.880(5) 1 d P A 1
H27A H 0.5734 0.6993 0.0059 0.154 Uiso 0.880(5) 1 calc PR A 1
H27B H 0.6238 0.6710 0.0620 0.154 Uiso 0.880(5) 1 calc PR A 1
H27C H 0.6173 0.7997 0.0135 0.154 Uiso 0.880(5) 1 calc PR A 1
C27B C 0.6374(16) 0.803(3) 0.1013(19) 0.1024(19) Uani 0.120(5) 1 d P A 2
H27D H 0.6535 0.8001 0.1503 0.154 Uiso 0.120(5) 1 calc PR A 2
H27E H 0.6505 0.8772 0.0815 0.154 Uiso 0.120(5) 1 calc PR A 2
H27F H 0.6426 0.7174 0.0811 0.154 Uiso 0.120(5) 1 calc PR A 2
C28A C 0.55102(16) 0.9362(5) 0.0536(3) 0.0854(13) Uani 0.880(5) 1 d P A 1
H28A H 0.5247 0.8974 0.0169 0.128 Uiso 0.880(5) 1 calc PR A 1
H28B H 0.5675 1.0043 0.0350 0.128 Uiso 0.880(5) 1 calc PR A 1
H28C H 0.5383 0.9783 0.0869 0.128 Uiso 0.880(5) 1 calc PR A 1
C28B C 0.5594(11) 0.794(3) 0.0103(9) 0.0854(13) Uani 0.120(5) 1 d PD A 2
H28D H 0.5290 0.8426 -0.0040 0.128 Uiso 0.120(5) 1 calc PR A 2
H28E H 0.5532 0.6966 0.0040 0.128 Uiso 0.120(5) 1 calc PR A 2
H28F H 0.5792 0.8231 -0.0170 0.128 Uiso 0.120(5) 1 calc PR A 2
C29A C 0.63123(15) 0.8966(4) 0.1351(2) 0.0803(12) Uani 0.880(5) 1 d P A 1
H29A H 0.6559 0.8297 0.1563 0.120 Uiso 0.880(5) 1 calc PR A 1
H29B H 0.6226 0.9460 0.1703 0.120 Uiso 0.880(5) 1 calc PR A 1
H29C H 0.6435 0.9599 0.1085 0.120 Uiso 0.880(5) 1 calc PR A 1
C29B C 0.5699(12) 0.949(3) 0.0946(18) 0.0803(12) Uani 0.120(5) 1 d P A 2
H29D H 0.5883 0.9870 0.1385 0.120 Uiso 0.120(5) 1 calc PR A 2
H29E H 0.5361 0.9435 0.0917 0.120 Uiso 0.120(5) 1 calc PR A 2
H29F H 0.5732 1.0073 0.0583 0.120 Uiso 0.120(5) 1 calc PR A 2
P1 P 0.61558(3) 0.89556(8) 0.40047(4) 0.05934(19) Uani 1 1 d . . .
F1 F 0.56657(8) 0.9606(4) 0.39963(15) 0.1313(12) Uani 1 1 d . B .
F2 F 0.66478(8) 0.8345(3) 0.40075(15) 0.1046(8) Uani 1 1 d . B .
F3 F 0.6428(6) 0.974(2) 0.4684(8) 0.131(7) Uani 0.50 1 d P B 3
F3B F 0.6391(6) 0.9334(19) 0.4771(7) 0.099(4) Uani 0.50 1 d P B 4
F4 F 0.6002(6) 0.7978(14) 0.4431(8) 0.134(5) Uani 0.40 1 d P B 3
F4B F 0.6052(3) 0.7443(7) 0.4249(5) 0.0933(19) Uani 0.60 1 d P B 4
F5 F 0.5858(5) 0.8268(11) 0.3319(6) 0.109(3) Uani 0.60 1 d P B 3
F5B F 0.5933(6) 0.8496(15) 0.3248(7) 0.099(5) Uani 0.40 1 d P B 4
F6 F 0.6258(3) 1.0230(11) 0.3557(6) 0.113(4) Uani 0.50 1 d P B 3
F6B F 0.6259(5) 1.0343(9) 0.3809(6) 0.137(5) Uani 0.50 1 d P B 4
N3 N 0.7835(4) 0.1278(11) 0.2883(6) 0.131(3) Uani 0.50 1 d PD . .
C30 C 0.7561(3) 0.0523(9) 0.2987(5) 0.092(2) Uani 0.50 1 d PD . .
C31 C 0.7232(4) -0.0371(14) 0.3102(6) 0.136(4) Uani 0.50 1 d PD . .
H31A H 0.7132 -0.1018 0.2727 0.204 Uiso 0.50 1 calc PR . .
H31B H 0.6953 0.0130 0.3132 0.204 Uiso 0.50 1 calc PR . .
H31C H 0.7379 -0.0857 0.3526 0.204 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 'L. Kissel & R.H. Pratt, Acta Cryst A (1990), A46, 170-175'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0031 0.0040 'L. Kissel & R.H. Pratt, Acta Cryst A (1990), A46, 170-175'
F F -0.0053 0.0125 'L. Kissel & R.H. Pratt, Acta Cryst A (1990), A46, 170-175'
P P 0.1013 0.1134 'L. Kissel & R.H. Pratt, Acta Cryst A (1990), A46, 170-175'
S S 0.1206 0.1480 'L. Kissel & R.H. Pratt, Acta Cryst A (1990), A46, 170-175'
Ru Ru -1.2090 0.9825
'L. Kissel & R.H. Pratt, Acta Cryst A (1990), A46, 170-175'
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
N2 Ru N2 90.08(10) . 2_655
N2 Ru N1 78.19(7) . .
N2 Ru N1 95.72(7) . 2_655
N2 Ru N1 78.18(7) 2_655 2_655
N1 Ru N1 171.47(10) . 2_655
N2 Ru S1 92.53(5) . .
N2 Ru S1 171.75(5) 2_655 .
N1 Ru S1 92.47(5) . .
N2 Ru S1 171.76(5) . 2_655
N1 Ru S1 93.76(5) . 2_655
S1 Ru S1 85.98(3) . 2_655
C2 S1 C1 106.42(14) . .
C2 S1 Ru 111.59(9) . .
C1 S1 Ru 103.94(9) . .
C8 N1 C12 117.29(18) . .
C8 N1 Ru 126.91(15) . .
C12 N1 Ru 115.79(13) . .
C19 N2 C15 118.12(19) . .
C19 N2 Ru 125.75(15) . .
C15 N2 Ru 116.06(14) . .
C1 C1 S1 108.36(15) 2_655 .
C7 C2 C3 121.1(3) . .
C7 C2 S1 124.0(3) . .
C3 C2 S1 114.8(3) . .
C2 C3 C4 120.3(5) . .
C5 C4 C3 119.2(6) . .
C4 C5 C6 121.4(4) . .
C7 C6 C5 119.2(5) . .
C2 C7 C6 118.9(5) . .
N1 C8 C9 122.8(2) . .
C8 C9 C10 121.0(2) . .
C9 C10 C11 115.9(2) . .
C9 C10 C20 120.4(2) . .
C11 C10 C20 123.8(2) . .
C12 C11 C10 121.1(2) . .
N1 C12 C11 121.83(19) . .
N1 C12 C15 114.64(17) . .
C11 C12 C15 123.52(19) . .
N2 C15 C16 121.39(19) . .
N2 C15 C12 115.12(18) . .
C16 C15 C12 123.49(18) . .
C15 C16 C17 121.1(2) . .
C18 C17 C16 116.4(2) . .
C18 C17 C26 121.7(2) . .
C16 C17 C26 121.9(2) . .
C19 C18 C17 120.5(2) . .
N2 C19 C18 122.5(2) . .
C23 C20 C10 113.0(2) . .
C23 C20 C22 108.5(3) . .
C10 C20 C22 108.5(2) . .
C23 C20 C21 108.3(2) . .
C10 C20 C21 108.4(2) . .
C22 C20 C21 110.1(3) . .
C29B C26 C27B 119.6(19) . .
C29B C26 C17 105.6(12) . .
C27B C26 C17 114.1(13) . .
C27A C26 C17 108.7(3) . .
C27A C26 C28A 112.2(4) . .
C17 C26 C28A 110.2(2) . .
C27A C26 C29A 108.2(3) . .
C17 C26 C29A 111.5(2) . .
C28A C26 C29A 106.0(3) . .
C29B C26 C28B 101.1(19) . .
C27B C26 C28B 108.9(18) . .
C17 C26 C28B 105.9(10) . .
F4 P1 F6B 153.5(7) . .
F4 P1 F5B 107.6(9) . .
F6B P1 F5B 92.9(8) . .
F4 P1 F2 101.8(7) . .
F6B P1 F2 95.1(5) . .
F5B P1 F2 89.2(6) . .
F6B P1 F3B 89.7(8) . .
F5B P1 F3B 176.8(8) . .
F2 P1 F3B 88.6(7) . .
F4 P1 F5 94.1(7) . .
F6B P1 F5 104.7(6) . .
F2 P1 F5 95.1(5) . .
F3B P1 F5 164.7(9) . .
F6B P1 F1 83.4(5) . .
F5B P1 F1 90.9(6) . .
F2 P1 F1 178.5(2) . .
F3B P1 F1 91.4(7) . .
F5 P1 F1 85.3(5) . .
F4 P1 F3 87.2(9) . .
F5B P1 F3 165.2(10) . .
F2 P1 F3 88.8(6) . .
F5 P1 F3 175.6(8) . .
F1 P1 F3 90.8(6) . .
F6B P1 F4B 177.9(5) . .
F5B P1 F4B 89.2(7) . .
F2 P1 F4B 84.9(3) . .
F3B P1 F4B 88.2(7) . .
F1 P1 F4B 96.6(3) . .
F3 P1 F4B 105.1(7) . .
F4 P1 F6 169.8(7) . .
F2 P1 F6 87.9(3) . .
F3B P1 F6 106.8(8) . .
F5 P1 F6 88.2(6) . .
F1 P1 F6 90.6(4) . .
F3 P1 F6 89.9(8) . .
F4B P1 F6 163.2(5) . .
N3 C30 C31 179.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru N2 2.0723(18) .
Ru N1 2.0854(17) .
Ru S1 2.3334(6) .
S1 C2 1.794(3) .
S1 C1 1.827(3) .
N1 C8 1.350(3) .
N1 C12 1.358(3) .
N2 C19 1.346(3) .
N2 C15 1.355(3) .
C1 C1 1.508(5) 2_655
C2 C7 1.378(5) .
C2 C3 1.381(5) .
C3 C4 1.390(5) .
C4 C5 1.355(10) .
C5 C6 1.405(9) .
C6 C7 1.396(5) .
C8 C9 1.375(3) .
C9 C10 1.392(3) .
C10 C11 1.393(3) .
C10 C20 1.529(3) .
C11 C12 1.389(3) .
C12 C15 1.478(3) .
C15 C16 1.387(3) .
C16 C17 1.392(3) .
C17 C18 1.392(3) .
C17 C26 1.530(3) .
C18 C19 1.382(3) .
C20 C23 1.524(4) .
C20 C22 1.543(4) .
C20 C21 1.544(4) .
C26 C29B 1.36(4) .
C26 C27B 1.46(4) .
C26 C27A 1.497(5) .
C26 C28A 1.541(5) .
C26 C29A 1.554(5) .
C26 C28B 1.591(18) .
P1 F4 1.479(16) .
P1 F6B 1.493(10) .
P1 F5B 1.571(14) .
P1 F2 1.572(2) .
P1 F3B 1.573(14) .
P1 F5 1.577(10) .
P1 F1 1.579(2) .
P1 F3 1.593(17) .
P1 F4B 1.644(9) .
P1 F6 1.653(10) .
N3 C30 1.171(10) .
C30 C31 1.390(11) .
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_4
N2 Ru S1 C2 44.08(14) . .
N2 Ru S1 C2 152.4(4) 2_655 .
N1 Ru S1 C2 -34.20(14) . .
N1 Ru S1 C2 139.98(14) 2_655 .
S1 Ru S1 C2 -127.80(14) 2_655 .
N2 Ru S1 C1 158.37(10) . .
N2 Ru S1 C1 -93.3(4) 2_655 .
N1 Ru S1 C1 80.09(11) . .
N1 Ru S1 C1 -105.73(11) 2_655 .
S1 Ru S1 C1 -13.51(9) 2_655 .
N2 Ru N1 C8 179.7(2) . .
N2 Ru N1 C8 90.8(2) 2_655 .
N1 Ru N1 C8 134.79(19) 2_655 .
S1 Ru N1 C8 -88.24(19) . .
S1 Ru N1 C8 -2.11(19) 2_655 .
N2 Ru N1 C12 0.68(14) . .
N2 Ru N1 C12 -88.20(15) 2_655 .
N1 Ru N1 C12 -44.22(14) 2_655 .
S1 Ru N1 C12 92.75(14) . .
S1 Ru N1 C12 178.88(14) 2_655 .
N2 Ru N2 C19 -84.93(19) 2_655 .
N1 Ru N2 C19 179.2(2) . .
N1 Ru N2 C19 -6.8(2) 2_655 .
S1 Ru N2 C19 87.24(19) . .
S1 Ru N2 C19 166.6(3) 2_655 .
N2 Ru N2 C15 98.02(16) 2_655 .
N1 Ru N2 C15 2.19(14) . .
N1 Ru N2 C15 176.16(15) 2_655 .
S1 Ru N2 C15 -89.81(14) . .
S1 Ru N2 C15 -10.4(5) 2_655 .
C2 S1 C1 C1 163.4(2) . 2_655
Ru S1 C1 C1 45.5(3) . 2_655
C1 S1 C2 C7 -35.8(3) . .
Ru S1 C2 C7 76.9(3) . .
C1 S1 C2 C3 147.4(2) . .
Ru S1 C2 C3 -99.8(2) . .
C7 C2 C3 C4 0.1(5) . .
S1 C2 C3 C4 177.0(3) . .
C2 C3 C4 C5 0.1(7) . .
C3 C4 C5 C6 -0.4(8) . .
C4 C5 C6 C7 0.5(7) . .
C3 C2 C7 C6 0.0(5) . .
S1 C2 C7 C6 -176.5(3) . .
C5 C6 C7 C2 -0.3(6) . .
C12 N1 C8 C9 1.0(4) . .
Ru N1 C8 C9 -177.95(19) . .
N1 C8 C9 C10 1.4(4) . .
C8 C9 C10 C11 -2.3(4) . .
C8 C9 C10 C20 177.9(2) . .
C9 C10 C11 C12 0.8(3) . .
C20 C10 C11 C12 -179.4(2) . .
C8 N1 C12 C11 -2.6(3) . .
Ru N1 C12 C11 176.55(16) . .
C8 N1 C12 C15 177.70(19) . .
Ru N1 C12 C15 -3.2(2) . .
C10 C11 C12 N1 1.7(3) . .
C10 C11 C12 C15 -178.6(2) . .
C19 N2 C15 C16 -2.6(3) . .
Ru N2 C15 C16 174.64(16) . .
C19 N2 C15 C12 178.2(2) . .
Ru N2 C15 C12 -4.5(2) . .
N1 C12 C15 N2 5.1(3) . .
C11 C12 C15 N2 -174.67(19) . .
N1 C12 C15 C16 -174.1(2) . .
C11 C12 C15 C16 6.2(3) . .
N2 C15 C16 C17 1.0(3) . .
C12 C15 C16 C17 -179.9(2) . .
C15 C16 C17 C18 1.3(4) . .
C15 C16 C17 C26 -177.3(2) . .
C16 C17 C18 C19 -2.1(4) . .
C26 C17 C18 C19 176.6(3) . .
C15 N2 C19 C18 1.9(4) . .
Ru N2 C19 C18 -175.1(2) . .
C17 C18 C19 N2 0.5(4) . .
C9 C10 C20 C23 -179.1(3) . .
C11 C10 C20 C23 1.1(4) . .
C9 C10 C20 C22 -58.7(3) . .
C11 C10 C20 C22 121.4(3) . .
C9 C10 C20 C21 60.7(3) . .
C11 C10 C20 C21 -119.1(3) . .
C18 C17 C26 C29B 69.5(16) . .
C16 C17 C26 C29B -111.9(16) . .
C18 C17 C26 C27B -157.0(15) . .
C16 C17 C26 C27B 21.6(15) . .
C18 C17 C26 C27A -89.5(4) . .
C16 C17 C26 C27A 89.1(4) . .
C18 C17 C26 C28A 33.9(4) . .
C16 C17 C26 C28A -147.5(3) . .
C18 C17 C26 C29A 151.3(3) . .
C16 C17 C26 C29A -30.1(4) . .
C18 C17 C26 C28B -37.2(13) . .
C16 C17 C26 C28B 141.3(13) . .
