#------------------------------------------------------------------------------
#$Date: 2023-12-12 11:56:26 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/18/4311857.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_4311857
loop_
_publ_author_name
'Xavier Sala'
'Isabel Romero'
'Montserrat Rodríguez'
'Antoni Llobet'
'Gabriel González'
'Manuel Martínez'
'Jordi Benet-Buchholz'
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Bayer Industry Services    
    Analytics X-Ray Laboratory
    Geb. Q18, Raum 490
    BAYER AG
    D-51368 Leverkusen, Germany
;
_publ_contact_author_email       jordi.benet-buchholz.jb@bayerindustry.de
_publ_contact_author_fax         '049 214 30 50677'
_publ_contact_author_phone       '049 214 30 65852'
_publ_section_title
;
 Synthesis, Structure, and Substitution Mechanism of New Ru(II) Complexes
 Containing 1,4,7-Trithiacyclononane and 1,10-Phenanthroline Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5403
_journal_page_last               5409
_journal_paper_doi               10.1021/ic0497533
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C23 H27 Cl2 N3 O9 Ru S3'
_chemical_formula_weight         757.63
_chemical_name_common
;
 [Ru(1,10-phenantroline)(pyridine)(1,4,7-trithiacyclononane](ClO4)2
;
_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                64.4410(10)
_cell_angle_beta                 76.3940(10)
_cell_angle_gamma                83.7040(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0103(4)
_cell_length_b                   11.7826(4)
_cell_length_c                   12.0065(4)
_cell_measurement_temperature    153(2)
_cell_volume                     1365.68(8)
_computing_cell_refinement       'Bruker SAINT program Vers. 5.0'
_computing_data_collection       'Bruker SMART CCD area detector system'
_computing_data_reduction        'Bruker SAINT program Vers. 5.0'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            'Smart 1000 CCD area detector'
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'four-circle diffractometer Bruker P4'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans,
 in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg
 in phi at 0.3 deg scan width, two runs with 1207 frames, omega=-32 deg
;
_diffrn_measurement_specimen_support
'magnetic support whith 20 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21001
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.90
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           180
_diffrn_source_power             44
_diffrn_source_size              '10 mm x 0.5 mm fine focus'
_diffrn_source_type              'MACScience Co. M18X-HF'
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.358801
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_preparation
;
 Evaporation of water at room temperature
;
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0747P)²+1.4389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                7770
_reflns_number_total             8381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0497533si20040225_023759_1.cif
_cod_data_source_block           xs01gig
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suppport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4311857
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 0.736637(14) 0.240953(14) 0.101627(15) 0.01632(7) Uani 1 1 d . . .
N1 N 0.63167(18) 0.30281(18) 0.23544(18) 0.0202(4) Uani 1 1 d . . .
S1 S 0.83838(5) 0.16243(5) -0.04166(6) 0.02175(12) Uani 1 1 d . . .
S2 S 0.61111(5) 0.35637(5) -0.03853(5) 0.01847(11) Uani 1 1 d . . .
C2 C 0.6466(2) 0.4049(2) 0.2513(2) 0.0227(4) Uani 1 1 d . . .
H2A H 0.714(3) 0.458(3) 0.200(3) 0.021(8) Uiso 1 1 d . . .
S3 S 0.87460(5) 0.40562(5) -0.00006(6) 0.01994(11) Uani 1 1 d . . .
C3 C 0.5634(3) 0.4398(2) 0.3391(2) 0.0276(5) Uani 1 1 d . . .
H3A H 0.579(4) 0.515(4) 0.348(4) 0.047(11) Uiso 1 1 d . . .
C4 C 0.4614(3) 0.3670(3) 0.4133(2) 0.0283(5) Uani 1 1 d . . .
H4A H 0.412(4) 0.388(4) 0.466(4) 0.032(9) Uiso 1 1 d . . .
C5 C 0.4425(2) 0.2576(2) 0.4003(2) 0.0237(4) Uani 1 1 d . . .
C6 C 0.3401(2) 0.1747(3) 0.4751(2) 0.0305(5) Uani 1 1 d . . .
H6A H 0.273(4) 0.199(4) 0.532(4) 0.049(12) Uiso 1 1 d . . .
C7 C 0.3294(2) 0.0679(3) 0.4615(2) 0.0314(6) Uani 1 1 d . . .
H7A H 0.265(4) 0.013(4) 0.509(4) 0.034(9) Uiso 1 1 d . . .
C8 C 0.4186(2) 0.0354(2) 0.3720(2) 0.0250(5) Uani 1 1 d . . .
C9 C 0.4137(3) -0.0755(3) 0.3568(3) 0.0302(5) Uani 1 1 d . . .
H9A H 0.350(4) -0.142(4) 0.412(4) 0.043(11) Uiso 1 1 d . . .
C10 C 0.5025(3) -0.0970(2) 0.2690(3) 0.0300(5) Uani 1 1 d . . .
H10A H 0.501(5) -0.165(5) 0.253(5) 0.064(14) Uiso 1 1 d . . .
C11 C 0.5978(2) -0.0088(2) 0.1927(2) 0.0251(4) Uani 1 1 d . . .
H11A H 0.657(3) -0.025(3) 0.131(3) 0.020(7) Uiso 1 1 d . . .
N12 N 0.60573(18) 0.09663(18) 0.20470(19) 0.0198(3) Uani 1 1 d . . .
C13 C 0.5179(2) 0.1180(2) 0.2948(2) 0.0204(4) Uani 1 1 d . . .
C14 C 0.5303(2) 0.2289(2) 0.3105(2) 0.0201(4) Uani 1 1 d . . .
C15 C 0.9638(2) 0.2734(3) -0.1463(3) 0.0299(5) Uani 1 1 d . . .
H15A H 1.033(4) 0.224(4) -0.167(4) 0.032(9) Uiso 1 1 d . . .
H15B H 0.946(3) 0.319(3) -0.215(3) 0.022(8) Uiso 1 1 d . . .
C16 C 1.0050(2) 0.3417(3) -0.0802(3) 0.0280(5) Uani 1 1 d . . .
H16A H 1.060(3) 0.403(3) -0.134(3) 0.024(8) Uiso 1 1 d . . .
H16B H 1.055(4) 0.281(4) -0.017(4) 0.041(10) Uiso 1 1 d . . .
C17 C 0.6700(2) 0.5155(2) -0.1018(2) 0.0234(4) Uani 1 1 d . . .
H17A H 0.637(3) 0.571(4) -0.177(3) 0.031(9) Uiso 1 1 d . . .
H17B H 0.632(3) 0.551(4) -0.046(4) 0.032(9) Uiso 1 1 d . . .
C18 C 0.8111(2) 0.5223(2) -0.1335(2) 0.0240(4) Uani 1 1 d . . .
H18A H 0.840(3) 0.609(3) -0.146(3) 0.020(7) Uiso 1 1 d . . .
H18B H 0.848(4) 0.507(4) -0.214(4) 0.034(9) Uiso 1 1 d . . .
C19 C 0.6653(2) 0.3200(2) -0.1764(2) 0.0241(4) Uani 1 1 d . . .
H19A H 0.601(4) 0.321(4) -0.212(4) 0.036(10) Uiso 1 1 d . . .
H19B H 0.719(3) 0.382(3) -0.232(3) 0.023(8) Uiso 1 1 d . . .
C20 C 0.7276(2) 0.1922(2) -0.1426(2) 0.0237(4) Uani 1 1 d . . .
H20A H 0.771(3) 0.187(4) -0.214(3) 0.031(9) Uiso 1 1 d . . .
H20B H 0.667(4) 0.123(4) -0.092(4) 0.040(10) Uiso 1 1 d . . .
N22 N 0.86083(19) 0.13743(19) 0.22165(19) 0.0217(4) Uani 1 1 d . . .
C23 C 0.8891(3) 0.0166(2) 0.2443(3) 0.0277(5) Uani 1 1 d . . .
H23A H 0.846(3) -0.016(3) 0.213(3) 0.018(7) Uiso 1 1 d . . .
C24 C 0.9817(3) -0.0490(3) 0.3084(3) 0.0319(5) Uani 1 1 d . . .
H24A H 1.000(4) -0.137(4) 0.322(4) 0.039(10) Uiso 1 1 d . . .
C25 C 1.0488(3) 0.0117(3) 0.3492(3) 0.0330(6) Uani 1 1 d . . .
H25A H 1.113(4) -0.030(4) 0.389(4) 0.041(10) Uiso 1 1 d . . .
C26 C 1.0176(3) 0.1341(3) 0.3314(3) 0.0331(6) Uani 1 1 d . . .
H26A H 1.065(4) 0.177(4) 0.362(4) 0.037(10) Uiso 1 1 d . . .
C27 C 0.9228(2) 0.1936(2) 0.2684(2) 0.0275(5) Uani 1 1 d . . .
H27A H 0.894(4) 0.278(4) 0.257(4) 0.044(11) Uiso 1 1 d . . .
O1W O 1.2495(3) 0.2906(3) -0.3075(3) 0.0652(9) Uani 1 1 d . . .
H1W H 1.2711 0.2978 -0.2337 0.098 Uiso 1 1 d R . .
H2W H 1.2405 0.3793 -0.3716 0.098 Uiso 1 1 d R . .
Cl1 Cl 1.31336(5) 0.19213(5) 0.01674(6) 0.02476(12) Uani 1 1 d . . .
O1 O 1.2947(3) 0.2093(3) 0.1318(3) 0.0496(6) Uani 1 1 d . . .
O2 O 1.43030(19) 0.1303(2) 0.0005(2) 0.0374(5) Uani 1 1 d . . .
O3 O 1.3143(2) 0.3126(2) -0.0880(3) 0.0514(7) Uani 1 1 d . . .
O4 O 1.2154(2) 0.11714(19) 0.0231(3) 0.0398(5) Uani 1 1 d . . .
Cl2 Cl 1.1339(5) 0.6178(4) -0.4783(4) 0.0660(15) Uani 0.572(16) 1 d P A 1
O1A O 1.1846(9) 0.7344(8) -0.5153(10) 0.053(2) Uani 0.572(16) 1 d P A 1
O2A O 1.1014(11) 0.5514(10) -0.3496(9) 0.062(3) Uani 0.572(16) 1 d P A 1
O3A O 1.0049(15) 0.6526(9) -0.5175(19) 0.140(7) Uani 0.572(16) 1 d P A 1
O4A O 1.1841(13) 0.5336(8) -0.5281(9) 0.112(5) Uani 0.572(16) 1 d P A 1
Cl2A Cl 1.1261(3) 0.6176(2) -0.4809(3) 0.0215(8) Uani 0.428(16) 1 d P A 2
O1A' O 1.0737(12) 0.6422(11) -0.5755(7) 0.068(4) Uani 0.428(16) 1 d P A 2
O2A' O 1.0579(18) 0.5797(17) -0.3606(14) 0.088(6) Uani 0.428(16) 1 d P A 2
O3A' O 1.209(2) 0.716(2) -0.504(2) 0.155(11) Uani 0.428(16) 1 d P A 2
O4A' O 1.2251(16) 0.5270(18) -0.479(2) 0.197(13) Uani 0.428(16) 1 d P A 2
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'
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_
_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
N12 Ru1 N1 78.92(8) . . ?
N12 Ru1 N22 89.67(7) . . ?
N1 Ru1 N22 92.03(8) . . ?
N12 Ru1 S3 175.55(6) . . ?
N1 Ru1 S3 96.67(5) . . ?
N22 Ru1 S3 89.88(6) . . ?
N12 Ru1 S2 92.75(5) . . ?
N1 Ru1 S2 90.58(5) . . ?
N22 Ru1 S2 176.73(6) . . ?
S3 Ru1 S2 87.87(2) . . ?
N12 Ru1 S1 96.61(6) . . ?
N1 Ru1 S1 175.28(5) . . ?
N22 Ru1 S1 89.42(6) . . ?
S3 Ru1 S1 87.82(2) . . ?
S2 Ru1 S1 88.12(2) . . ?
C2 N1 C14 117.5(2) . . ?
C2 N1 Ru1 129.08(16) . . ?
C14 N1 Ru1 113.31(16) . . ?
C20 S1 C15 102.67(13) . . ?
C20 S1 Ru1 103.23(8) . . ?
C15 S1 Ru1 105.94(9) . . ?
C17 S2 C19 100.75(12) . . ?
C17 S2 Ru1 102.80(8) . . ?
C19 S2 Ru1 106.12(8) . . ?
N1 C2 C3 123.0(2) . . ?
C16 S3 C18 101.37(13) . . ?
C16 S3 Ru1 102.60(9) . . ?
C18 S3 Ru1 106.59(8) . . ?
C4 C3 C2 119.7(2) . . ?
C3 C4 C5 119.1(2) . . ?
C14 C5 C4 117.7(2) . . ?
C14 C5 C6 119.2(2) . . ?
C4 C5 C6 123.1(2) . . ?
C7 C6 C5 120.5(3) . . ?
C6 C7 C8 121.5(2) . . ?
C9 C8 C13 117.5(2) . . ?
C9 C8 C7 123.7(2) . . ?
C13 C8 C7 118.8(2) . . ?
C10 C9 C8 119.0(2) . . ?
C9 C10 C11 120.5(2) . . ?
N12 C11 C10 122.2(3) . . ?
C11 N12 C13 117.7(2) . . ?
C11 N12 Ru1 128.81(18) . . ?
C13 N12 Ru1 113.49(15) . . ?
N12 C13 C8 123.0(2) . . ?
N12 C13 C14 117.25(19) . . ?
C8 C13 C14 119.7(2) . . ?
N1 C14 C5 123.0(2) . . ?
N1 C14 C13 116.7(2) . . ?
C5 C14 C13 120.3(2) . . ?
C16 C15 S1 111.3(2) . . ?
C15 C16 S3 112.60(17) . . ?
C18 C17 S2 113.58(16) . . ?
C17 C18 S3 109.86(15) . . ?
C20 C19 S2 112.10(17) . . ?
C19 C20 S1 113.37(18) . . ?
C23 N22 C27 117.7(2) . . ?
C23 N22 Ru1 120.96(17) . . ?
C27 N22 Ru1 121.02(17) . . ?
N22 C23 C24 122.5(3) . . ?
C25 C24 C23 119.0(3) . . ?
C24 C25 C26 119.2(2) . . ?
C25 C26 C27 118.8(3) . . ?
N22 C27 C26 122.6(3) . . ?
O2 Cl1 O3 109.52(16) . . ?
O2 Cl1 O4 109.32(14) . . ?
O3 Cl1 O4 109.43(14) . . ?
O2 Cl1 O1 108.68(16) . . ?
O3 Cl1 O1 109.30(18) . . ?
O4 Cl1 O1 110.58(16) . . ?
O4A Cl2 O2A 107.3(7) . . ?
O4A Cl2 O1A 124.1(6) . . ?
O2A Cl2 O1A 113.4(8) . . ?
O4A Cl2 O3A 103.5(9) . . ?
O2A Cl2 O3A 103.0(9) . . ?
O1A Cl2 O3A 102.9(6) . . ?
O1A' Cl2A O2A' 121.6(9) . . ?
O1A' Cl2A O4A' 109.8(8) . . ?
O2A' Cl2A O4A' 107.0(12) . . ?
O1A' Cl2A O3A' 112.8(10) . . ?
O2A' Cl2A O3A' 108.0(12) . . ?
O4A' Cl2A O3A' 94.0(14) . . ?
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 N12 2.0936(19) . ?
Ru1 N1 2.098(2) . ?
Ru1 N22 2.1163(19) . ?
Ru1 S3 2.3005(5) . ?
Ru1 S2 2.3019(5) . ?
Ru1 S1 2.3043(6) . ?
N1 C2 1.329(3) . ?
N1 C14 1.371(3) . ?
S1 C20 1.820(2) . ?
S1 C15 1.832(3) . ?
S2 C17 1.821(2) . ?
S2 C19 1.836(3) . ?
C2 C3 1.398(4) . ?
S3 C16 1.815(3) . ?
S3 C18 1.834(2) . ?
C3 C4 1.369(4) . ?
C4 C5 1.406(4) . ?
C5 C14 1.401(3) . ?
C5 C6 1.429(3) . ?
C6 C7 1.357(5) . ?
C7 C8 1.429(4) . ?
C8 C9 1.403(4) . ?
C8 C13 1.407(3) . ?
C9 C10 1.350(5) . ?
C10 C11 1.409(3) . ?
C11 N12 1.325(3) . ?
N12 C13 1.363(3) . ?
C13 C14 1.424(3) . ?
C15 C16 1.511(4) . ?
C17 C18 1.513(3) . ?
C19 C20 1.510(3) . ?
N22 C23 1.344(3) . ?
N22 C27 1.348(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.373(5) . ?
C25 C26 1.380(5) . ?
C26 C27 1.381(4) . ?
Cl1 O2 1.423(2) . ?
Cl1 O3 1.433(2) . ?
Cl1 O4 1.436(2) . ?
Cl1 O1 1.446(3) . ?
Cl2 O4A 1.373(8) . ?
Cl2 O2A 1.374(10) . ?
Cl2 O1A 1.386(10) . ?
Cl2 O3A 1.558(12) . ?
Cl2A O1A' 1.301(10) . ?
Cl2A O2A' 1.362(12) . ?
Cl2A O4A' 1.437(10) . ?
Cl2A O3A' 1.446(17) . ?
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
N12 Ru1 N1 C2 178.8(2) . . . . ?
N22 Ru1 N1 C2 89.5(2) . . . . ?
S3 Ru1 N1 C2 -0.6(2) . . . . ?
S2 Ru1 N1 C2 -88.5(2) . . . . ?
S1 Ru1 N1 C2 -162.5(5) . . . . ?
N12 Ru1 N1 C14 -5.26(14) . . . . ?
N22 Ru1 N1 C14 -94.52(15) . . . . ?
S3 Ru1 N1 C14 175.35(14) . . . . ?
S2 Ru1 N1 C14 87.43(14) . . . . ?
S1 Ru1 N1 C14 13.4(7) . . . . ?
N12 Ru1 S1 C20 73.18(10) . . . . ?
N1 Ru1 S1 C20 54.7(6) . . . . ?
N22 Ru1 S1 C20 162.78(10) . . . . ?
S3 Ru1 S1 C20 -107.31(8) . . . . ?
S2 Ru1 S1 C20 -19.37(8) . . . . ?
N12 Ru1 S1 C15 -179.27(11) . . . . ?
N1 Ru1 S1 C15 162.3(6) . . . . ?
N22 Ru1 S1 C15 -89.67(12) . . . . ?
S3 Ru1 S1 C15 0.23(11) . . . . ?
S2 Ru1 S1 C15 88.17(10) . . . . ?
N12 Ru1 S2 C17 157.61(10) . . . . ?
N1 Ru1 S2 C17 78.68(10) . . . . ?
N22 Ru1 S2 C17 -64.6(10) . . . . ?
S3 Ru1 S2 C17 -17.98(9) . . . . ?
S1 Ru1 S2 C17 -105.86(9) . . . . ?
N12 Ru1 S2 C19 -97.04(10) . . . . ?
N1 Ru1 S2 C19 -175.97(10) . . . . ?
N22 Ru1 S2 C19 40.7(10) . . . . ?
S3 Ru1 S2 C19 87.37(9) . . . . ?
S1 Ru1 S2 C19 -0.51(9) . . . . ?
C14 N1 C2 C3 -0.7(3) . . . . ?
Ru1 N1 C2 C3 175.05(18) . . . . ?
N12 Ru1 S3 C16 152.3(7) . . . . ?
N1 Ru1 S3 C16 160.04(11) . . . . ?
N22 Ru1 S3 C16 68.01(12) . . . . ?
S2 Ru1 S3 C16 -109.62(10) . . . . ?
S1 Ru1 S3 C16 -21.42(10) . . . . ?
N12 Ru1 S3 C18 -101.6(7) . . . . ?
N1 Ru1 S3 C18 -93.86(10) . . . . ?
N22 Ru1 S3 C18 174.11(11) . . . . ?
S2 Ru1 S3 C18 -3.52(9) . . . . ?
S1 Ru1 S3 C18 84.68(9) . . . . ?
N1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C14 -0.1(4) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C14 C5 C6 C7 1.5(4) . . . . ?
C4 C5 C6 C7 -177.5(3) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 C9 178.2(3) . . . . ?
C6 C7 C8 C13 -1.4(4) . . . . ?
C13 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C10 179.8(2) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 N12 1.1(4) . . . . ?
C10 C11 N12 C13 0.2(3) . . . . ?
C10 C11 N12 Ru1 -179.28(18) . . . . ?
N1 Ru1 N12 C11 -176.1(2) . . . . ?
N22 Ru1 N12 C11 -84.0(2) . . . . ?
S3 Ru1 N12 C11 -168.2(5) . . . . ?
S2 Ru1 N12 C11 93.8(2) . . . . ?
S1 Ru1 N12 C11 5.4(2) . . . . ?
N1 Ru1 N12 C13 4.41(15) . . . . ?
N22 Ru1 N12 C13 96.55(16) . . . . ?
S3 Ru1 N12 C13 12.3(8) . . . . ?
S2 Ru1 N12 C13 -85.64(14) . . . . ?
S1 Ru1 N12 C13 -174.07(14) . . . . ?
C11 N12 C13 C8 -1.8(3) . . . . ?
Ru1 N12 C13 C8 177.72(17) . . . . ?
C11 N12 C13 C14 177.5(2) . . . . ?
Ru1 N12 C13 C14 -3.0(2) . . . . ?
C9 C8 C13 N12 2.1(3) . . . . ?
C7 C8 C13 N12 -178.3(2) . . . . ?
C9 C8 C13 C14 -177.2(2) . . . . ?
C7 C8 C13 C14 2.4(3) . . . . ?
C2 N1 C14 C5 1.0(3) . . . . ?
Ru1 N1 C14 C5 -175.47(17) . . . . ?
C2 N1 C14 C13 -178.2(2) . . . . ?
Ru1 N1 C14 C13 5.4(2) . . . . ?
C4 C5 C14 N1 -0.5(3) . . . . ?
C6 C5 C14 N1 -179.6(2) . . . . ?
C4 C5 C14 C13 178.6(2) . . . . ?
C6 C5 C14 C13 -0.5(3) . . . . ?
N12 C13 C14 N1 -1.6(3) . . . . ?
C8 C13 C14 N1 177.7(2) . . . . ?
N12 C13 C14 C5 179.2(2) . . . . ?
C8 C13 C14 C5 -1.5(3) . . . . ?
C20 S1 C15 C16 134.8(2) . . . . ?
Ru1 S1 C15 C16 26.9(2) . . . . ?
S1 C15 C16 S3 -48.6(3) . . . . ?
C18 S3 C16 C15 -64.7(2) . . . . ?
Ru1 S3 C16 C15 45.4(2) . . . . ?
C19 S2 C17 C18 -66.0(2) . . . . ?
Ru1 S2 C17 C18 43.4(2) . . . . ?
S2 C17 C18 S3 -49.1(2) . . . . ?
C16 S3 C18 C17 136.87(18) . . . . ?
Ru1 S3 C18 C17 29.89(19) . . . . ?
C17 S2 C19 C20 132.75(18) . . . . ?
Ru1 S2 C19 C20 25.91(19) . . . . ?
S2 C19 C20 S1 -45.7(2) . . . . ?
C15 S1 C20 C19 -68.0(2) . . . . ?
Ru1 S1 C20 C19 42.00(19) . . . . ?
N12 Ru1 N22 C23 51.4(2) . . . . ?
N1 Ru1 N22 C23 130.2(2) . . . . ?
S3 Ru1 N22 C23 -133.08(19) . . . . ?
S2 Ru1 N22 C23 -86.5(10) . . . . ?
S1 Ru1 N22 C23 -45.27(19) . . . . ?
N12 Ru1 N22 C27 -134.8(2) . . . . ?
N1 Ru1 N22 C27 -55.9(2) . . . . ?
S3 Ru1 N22 C27 40.79(19) . . . . ?
S2 Ru1 N22 C27 87.4(10) . . . . ?
S1 Ru1 N22 C27 128.60(19) . . . . ?
C27 N22 C23 C24 -2.7(4) . . . . ?
Ru1 N22 C23 C24 171.3(2) . . . . ?
N22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 3.6(4) . . . . ?
C24 C25 C26 C27 -2.6(4) . . . . ?
C23 N22 C27 C26 3.8(4) . . . . ?
Ru1 N22 C27 C26 -170.3(2) . . . . ?
C25 C26 C27 N22 -1.2(4) . . . . ?
