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#$Date: 2022-09-06 01:54:22 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711157.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_7711157
loop_
_publ_author_name
'Huang, Yi'
'Huang, Junben'
'Zhang, Yong'
_publ_section_title
;
 Wide band gap thiophosphates ASrPS4 (A=Li, Na, K, Rb, Cs): cation size
 effect induced successive structure transformation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02321K
_journal_year                    2022
_chemical_formula_moiety         'C18 H20 N4 Ru S2 2+, 2(C F3 O3 S 1-)'
_chemical_formula_sum            'C20 H20 F6 N4 O6 Ru S4'
_chemical_formula_weight         755.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.247(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1327(11)
_cell_length_b                   22.4258(17)
_cell_length_c                   11.9189(12)
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.0580
_cell_measurement_theta_min      2.5880
_cell_volume                     2734.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40887
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.600
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_recrystallization_method
'vapor diffusion of diethyl ether into an acetonitrile solution'
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.069
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0869P)²+13.6690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5114
_reflns_number_total             6002
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02321k2.cif
_cod_data_source_block           jk386
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711157
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.911
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.49687(3) 0.29216(2) 0.35442(3) 0.01160(13) Uani 1 1 d . . . . .
S1 S 0.27683(11) 0.30869(5) 0.23661(10) 0.0151(2) Uani 1 1 d . . . . .
S2 S 0.71731(11) 0.29828(5) 0.47790(10) 0.0155(2) Uani 1 1 d . . . . .
N1 N 0.4726(4) 0.35473(16) 0.4686(3) 0.0134(7) Uani 1 1 d . . . . .
N2 N 0.5297(4) 0.36398(17) 0.2645(3) 0.0138(7) Uani 1 1 d . . . . .
N3 N 0.5313(4) 0.23250(17) 0.2397(4) 0.0155(8) Uani 1 1 d . . . . .
N4 N 0.4567(4) 0.22428(18) 0.4482(4) 0.0180(8) Uani 1 1 d . . . . .
C11 C 0.2391(4) 0.3454(2) 0.3555(4) 0.0170(9) Uani 1 1 d . . . . .
H11A H 0.166029 0.373705 0.316830 0.020 Uiso 1 1 calc R U . . .
H11B H 0.210037 0.315112 0.399690 0.020 Uiso 1 1 calc R U . . .
C12 C 0.3534(4) 0.3785(2) 0.4448(4) 0.0154(9) Uani 1 1 d . . . . .
C13 C 0.3380(5) 0.4292(2) 0.5039(4) 0.0212(10) Uani 1 1 d . . . . .
H13 H 0.253529 0.445419 0.485470 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4475(5) 0.4558(2) 0.5901(5) 0.0229(10) Uani 1 1 d . . . . .
H14 H 0.439319 0.491810 0.628629 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5684(5) 0.4300(2) 0.6200(4) 0.0212(10) Uani 1 1 d . . . . .
H15 H 0.643982 0.446943 0.681520 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5781(4) 0.3789(2) 0.5590(4) 0.0156(9) Uani 1 1 d . . . . .
C17 C 0.7051(5) 0.3463(2) 0.5950(4) 0.0180(9) Uani 1 1 d . . . . .
H17A H 0.718253 0.321806 0.668062 0.022 Uiso 1 1 calc R U . . .
H17B H 0.776771 0.375900 0.618383 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2927(4) 0.3715(2) 0.1465(4) 0.0177(9) Uani 1 1 d . . . . .
H21A H 0.260700 0.359062 0.059916 0.021 Uiso 1 1 calc R U . . .
H21B H 0.235195 0.404121 0.151905 0.021 Uiso 1 1 calc R U . . .
C22 C 0.4285(4) 0.3957(2) 0.1838(4) 0.0147(9) Uani 1 1 d . . . . .
C23 C 0.4483(5) 0.4480(2) 0.1308(4) 0.0194(9) Uani 1 1 d . . . . .
H23 H 0.376040 0.469685 0.075292 0.023 Uiso 1 1 calc R U . . .
C24 C 0.5754(5) 0.4680(2) 0.1600(4) 0.0212(10) Uani 1 1 d . . . . .
H24 H 0.590822 0.503194 0.123231 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6788(5) 0.4364(2) 0.2429(4) 0.0200(10) Uani 1 1 d . . . . .
H25 H 0.766158 0.449436 0.263890 0.024 Uiso 1 1 calc R U . . .
C26 C 0.6530(4) 0.3850(2) 0.2951(4) 0.0157(9) Uani 1 1 d . . . . .
C27 C 0.7639(5) 0.3499(2) 0.3839(5) 0.0207(10) Uani 1 1 d . . . . .
H27A H 0.829745 0.378072 0.438241 0.025 Uiso 1 1 calc R U . . .
H27B H 0.805821 0.327063 0.338120 0.025 Uiso 1 1 calc R U . . .
C31 C 0.5602(4) 0.2011(2) 0.1798(4) 0.0152(9) Uani 1 1 d . . . . .
C32 C 0.5984(5) 0.1611(2) 0.1023(4) 0.0196(9) Uani 1 1 d . . . . .
H32A H 0.558708 0.174873 0.017437 0.029 Uiso 1 1 calc R U . . .
H32B H 0.568166 0.120589 0.107702 0.029 Uiso 1 1 calc R U . . .
H32C H 0.693764 0.161167 0.129909 0.029 Uiso 1 1 calc R U . . .
C41 C 0.4233(5) 0.1894(2) 0.4984(4) 0.0187(9) Uani 1 1 d . . . . .
C42 C 0.3788(6) 0.1449(3) 0.5635(5) 0.0339(13) Uani 1 1 d . . . . .
H42A H 0.288014 0.134008 0.513757 0.051 Uiso 1 1 calc R U . . .
H42B H 0.384520 0.161569 0.641419 0.051 Uiso 1 1 calc R U . . .
H42C H 0.434274 0.109369 0.578778 0.051 Uiso 1 1 calc R U . . .
S3 S 0.50069(11) 0.28553(5) 0.79544(11) 0.0170(2) Uani 1 1 d . . . . .
F31 F 0.3463(4) 0.33155(18) 0.8926(3) 0.0448(10) Uani 1 1 d . . . . .
F32 F 0.4971(4) 0.39085(15) 0.8892(4) 0.0488(10) Uani 1 1 d . . . . .
F33 F 0.5447(4) 0.31935(16) 1.0189(3) 0.0358(8) Uani 1 1 d . . . . .
O31 O 0.4092(4) 0.30604(18) 0.6794(3) 0.0272(8) Uani 1 1 d . . . . .
O32 O 0.4738(4) 0.22696(17) 0.8304(3) 0.0256(8) Uani 1 1 d . . . . .
O33 O 0.6357(4) 0.29646(15) 0.8211(4) 0.0237(8) Uani 1 1 d . . . . .
C3 C 0.4699(6) 0.3344(3) 0.9037(5) 0.0282(12) Uani 1 1 d . . . . .
S4 S -0.05515(12) 0.49736(5) 0.72672(11) 0.0210(3) Uani 1 1 d . . . . .
F41 F 0.0284(4) 0.40896(17) 0.8817(4) 0.0481(10) Uani 1 1 d . . . . .
F42 F 0.1200(4) 0.49290(17) 0.9511(3) 0.0414(9) Uani 1 1 d . . . . .
F43 F 0.1726(3) 0.44416(15) 0.8225(3) 0.0365(8) Uani 1 1 d . . . . .
O41 O -0.0923(4) 0.45388(16) 0.6299(3) 0.0268(8) Uani 1 1 d . . . . .
O42 O 0.0101(3) 0.54946(16) 0.7068(4) 0.0267(8) Uani 1 1 d . . . . .
O43 O -0.1524(4) 0.50944(18) 0.7763(4) 0.0320(9) Uani 1 1 d . . . . .
C4 C 0.0723(5) 0.4591(2) 0.8523(5) 0.0265(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'
O O 0.0106 0.0060 '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'
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
N4 Ru1 N1 91.86(15) . . ?
N4 Ru1 N2 176.08(15) . . ?
N1 Ru1 N2 84.61(15) . . ?
N4 Ru1 N3 91.01(16) . . ?
N1 Ru1 N3 176.27(15) . . ?
N2 Ru1 N3 92.59(15) . . ?
N4 Ru1 S2 95.89(12) . . ?
N1 Ru1 S2 85.50(11) . . ?
N2 Ru1 S2 85.55(11) . . ?
N3 Ru1 S2 91.84(11) . . ?
N4 Ru1 S1 92.48(11) . . ?
N1 Ru1 S1 84.72(11) . . ?
N2 Ru1 S1 85.51(11) . . ?
N3 Ru1 S1 97.53(11) . . ?
S2 Ru1 S1 167.31(4) . . ?
C21 S1 C11 102.3(2) . . ?
C21 S1 Ru1 98.94(15) . . ?
C11 S1 Ru1 96.52(15) . . ?
C17 S2 C27 102.8(2) . . ?
C17 S2 Ru1 98.17(15) . . ?
C27 S2 Ru1 97.72(16) . . ?
C12 N1 C16 118.7(4) . . ?
C12 N1 Ru1 120.5(3) . . ?
C16 N1 Ru1 120.2(3) . . ?
C26 N2 C22 118.5(4) . . ?
C26 N2 Ru1 120.2(3) . . ?
C22 N2 Ru1 120.9(3) . . ?
C31 N3 Ru1 174.7(4) . . ?
C41 N4 Ru1 173.3(4) . . ?
C12 C11 S1 112.7(3) . . ?
C12 C11 H11A 109.1 . . ?
S1 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
S1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C13 121.7(4) . . ?
N1 C12 C11 116.3(4) . . ?
C13 C12 C11 121.9(4) . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N1 C16 C15 121.8(4) . . ?
N1 C16 C17 117.2(4) . . ?
C15 C16 C17 120.9(4) . . ?
C16 C17 S2 114.8(3) . . ?
C16 C17 H17A 108.6 . . ?
S2 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
S2 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C22 C21 S1 115.2(3) . . ?
C22 C21 H21A 108.5 . . ?
S1 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
S1 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
N2 C22 C23 121.8(4) . . ?
N2 C22 C21 118.6(4) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N2 C26 C25 122.1(4) . . ?
N2 C26 C27 118.2(4) . . ?
C25 C26 C27 119.6(4) . . ?
C26 C27 S2 114.4(3) . . ?
C26 C27 H27A 108.6 . . ?
S2 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
S2 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N3 C31 C32 179.3(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C41 C42 179.2(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O31 S3 O33 116.0(2) . . ?
O31 S3 O32 114.9(2) . . ?
O33 S3 O32 114.4(2) . . ?
O31 S3 C3 103.3(2) . . ?
O33 S3 C3 102.7(2) . . ?
O32 S3 C3 102.9(2) . . ?
F32 C3 F31 108.2(5) . . ?
F32 C3 F33 107.0(5) . . ?
F31 C3 F33 106.9(4) . . ?
F32 C3 S3 111.3(4) . . ?
F31 C3 S3 112.1(4) . . ?
F33 C3 S3 111.1(4) . . ?
O41 S4 O42 114.8(2) . . ?
O41 S4 O43 115.4(2) . . ?
O42 S4 O43 114.9(2) . . ?
O41 S4 C4 102.9(2) . . ?
O42 S4 C4 103.7(2) . . ?
O43 S4 C4 102.6(2) . . ?
F42 C4 F41 108.1(5) . . ?
F42 C4 F43 107.1(4) . . ?
F41 C4 F43 106.9(4) . . ?
F42 C4 S4 111.7(4) . . ?
F41 C4 S4 111.6(4) . . ?
F43 C4 S4 111.2(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 N4 2.040(4) . ?
Ru1 N1 2.045(4) . ?
Ru1 N2 2.046(4) . ?
Ru1 N3 2.054(4) . ?
Ru1 S2 2.3144(12) . ?
Ru1 S1 2.3226(12) . ?
S1 C21 1.822(5) . ?
S1 C11 1.825(5) . ?
S2 C17 1.810(5) . ?
S2 C27 1.823(5) . ?
N1 C12 1.352(6) . ?
N1 C16 1.354(6) . ?
N2 C26 1.358(6) . ?
N2 C22 1.358(6) . ?
N3 C31 1.136(6) . ?
N4 C41 1.132(6) . ?
C11 C12 1.494(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.383(7) . ?
C13 C14 1.382(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.496(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.499(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.390(6) . ?
C23 C24 1.391(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.494(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C32 1.465(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.465(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S3 O31 1.432(4) . ?
S3 O33 1.432(4) . ?
S3 O32 1.444(4) . ?
S3 C3 1.825(6) . ?
F31 C3 1.331(7) . ?
F32 C3 1.330(7) . ?
F33 C3 1.338(6) . ?
S4 O41 1.441(4) . ?
S4 O42 1.444(4) . ?
S4 O43 1.449(4) . ?
S4 C4 1.820(5) . ?
F41 C4 1.326(6) . ?
F42 C4 1.324(6) . ?
F43 C4 1.340(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
C21 S1 C11 C12 -70.6(4) . . . . ?
Ru1 S1 C11 C12 30.0(3) . . . . ?
C16 N1 C12 C13 5.0(7) . . . . ?
Ru1 N1 C12 C13 -166.0(3) . . . . ?
C16 N1 C12 C11 -172.5(4) . . . . ?
Ru1 N1 C12 C11 16.5(5) . . . . ?
S1 C11 C12 N1 -33.0(5) . . . . ?
S1 C11 C12 C13 149.5(4) . . . . ?
N1 C12 C13 C14 -0.6(7) . . . . ?
C11 C12 C13 C14 176.7(4) . . . . ?
C12 C13 C14 C15 -3.2(8) . . . . ?
C13 C14 C15 C16 2.6(7) . . . . ?
C12 N1 C16 C15 -5.7(6) . . . . ?
Ru1 N1 C16 C15 165.4(3) . . . . ?
C12 N1 C16 C17 171.3(4) . . . . ?
Ru1 N1 C16 C17 -17.7(5) . . . . ?
C14 C15 C16 N1 1.9(7) . . . . ?
C14 C15 C16 C17 -174.9(4) . . . . ?
N1 C16 C17 S2 23.9(5) . . . . ?
C15 C16 C17 S2 -159.1(4) . . . . ?
C27 S2 C17 C16 82.6(4) . . . . ?
Ru1 S2 C17 C16 -17.3(3) . . . . ?
C11 S1 C21 C22 92.0(4) . . . . ?
Ru1 S1 C21 C22 -6.8(4) . . . . ?
C26 N2 C22 C23 1.2(6) . . . . ?
Ru1 N2 C22 C23 173.6(3) . . . . ?
C26 N2 C22 C21 177.9(4) . . . . ?
Ru1 N2 C22 C21 -9.7(5) . . . . ?
S1 C21 C22 N2 11.0(6) . . . . ?
S1 C21 C22 C23 -172.2(4) . . . . ?
N2 C22 C23 C24 0.8(7) . . . . ?
C21 C22 C23 C24 -175.9(4) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C22 N2 C26 C25 -2.6(7) . . . . ?
Ru1 N2 C26 C25 -175.1(3) . . . . ?
C22 N2 C26 C27 180.0(4) . . . . ?
Ru1 N2 C26 C27 7.6(5) . . . . ?
C24 C25 C26 N2 2.0(7) . . . . ?
C24 C25 C26 C27 179.4(4) . . . . ?
N2 C26 C27 S2 -20.0(6) . . . . ?
C25 C26 C27 S2 162.5(4) . . . . ?
C17 S2 C27 C26 -80.2(4) . . . . ?
Ru1 S2 C27 C26 20.1(4) . . . . ?
O31 S3 C3 F32 -63.6(4) . . . . ?
O33 S3 C3 F32 57.4(4) . . . . ?
O32 S3 C3 F32 176.5(4) . . . . ?
O31 S3 C3 F31 57.8(4) . . . . ?
O33 S3 C3 F31 178.8(4) . . . . ?
O32 S3 C3 F31 -62.1(4) . . . . ?
O31 S3 C3 F33 177.3(4) . . . . ?
O33 S3 C3 F33 -61.7(4) . . . . ?
O32 S3 C3 F33 57.4(4) . . . . ?
O41 S4 C4 F42 179.6(4) . . . . ?
O42 S4 C4 F42 59.6(4) . . . . ?
O43 S4 C4 F42 -60.3(4) . . . . ?
O41 S4 C4 F41 -59.3(5) . . . . ?
O42 S4 C4 F41 -179.3(4) . . . . ?
O43 S4 C4 F41 60.8(4) . . . . ?
O41 S4 C4 F43 60.0(4) . . . . ?
O42 S4 C4 F43 -60.0(4) . . . . ?
O43 S4 C4 F43 -179.9(4) . . . . ?
