#------------------------------------------------------------------------------
#$Date: 2022-09-06 01:54:22 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711161.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_7711161
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         'C64 H54 N4 P2 Ru2 S4'
_chemical_formula_sum            'C64 H54 N4 P2 Ru2 S4'
_chemical_formula_weight         1271.43
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   34.2817(3)
_cell_length_b                   34.2817(3)
_cell_length_c                   13.16739(12)
_cell_measurement_reflns_used    27427
_cell_measurement_temperature    94(2)
_cell_measurement_theta_max      70.2350
_cell_measurement_theta_min      2.6490
_cell_volume                     13401.5(2)
_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      94(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42303
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.731
_diffrn_reflns_theta_min         3.672
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.254
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.376
_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            'dark red'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       plate
_exptl_crystal_F_000             5832
_exptl_crystal_recrystallization_method
'diffusing hexane vapor into a toluene solution'
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         5382
_refine_ls_number_restraints     673
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0985P)²+19.8873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4783
_reflns_number_total             5382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02321k2.cif
_cod_data_source_block           jk418_sq
_cod_original_cell_volume        13401.6(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7711161
_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   0.406
_shelx_estimated_absorpt_t_max   0.907
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.85840(2) 0.62599(2) 0.64633(2) 0.04219(13) Uani 1 1 d . . . . .
S1 S 0.93265(3) 0.63960(3) 0.61839(7) 0.0546(2) Uani 1 1 d . . . . .
S2 S 0.78665(3) 0.60587(3) 0.69774(6) 0.0441(2) Uani 1 1 d . . . . .
P1 P 0.83687(3) 0.57358(3) 0.52124(7) 0.0481(2) Uani 1 1 d D U . . .
N1 N 0.87549(9) 0.66370(10) 0.7985(2) 0.0456(6) Uani 1 1 d . . . . .
N2 N 0.85662(10) 0.58249(10) 0.7588(2) 0.0468(6) Uani 1 1 d . . . . .
C11 C 0.95102(13) 0.67025(14) 0.8138(3) 0.0595(9) Uani 1 1 d . . . . .
H11A H 0.970859 0.671919 0.870276 0.071 Uiso 1 1 calc R U . . .
H11B H 0.968437 0.697135 0.770538 0.071 Uiso 1 1 calc R U . . .
C12 C 0.91152(12) 0.67208(13) 0.8574(3) 0.0528(8) Uani 1 1 d . . . . .
C13 C 0.91252(15) 0.68126(15) 0.9612(3) 0.0625(10) Uani 1 1 d . . . . .
H13 H 0.939002 0.689619 0.999592 0.075 Uiso 1 1 calc R U . . .
C14 C 0.87529(16) 0.67820(15) 1.0073(3) 0.0629(10) Uani 1 1 d . . . . .
H14 H 0.875352 0.683205 1.078267 0.075 Uiso 1 1 calc R U . . .
C15 C 0.83782(14) 0.66779(13) 0.9499(3) 0.0532(8) Uani 1 1 d . . . . .
H15 H 0.811522 0.664923 0.981070 0.064 Uiso 1 1 calc R U . . .
C16 C 0.83872(12) 0.66149(11) 0.8455(3) 0.0454(7) Uani 1 1 d . . . . .
C17 C 0.79897(11) 0.65137(11) 0.7843(3) 0.0447(7) Uani 1 1 d . . . . .
H17 H 0.772562 0.642475 0.830069 0.054 Uiso 1 1 calc R U . . .
C21 C 0.93882(12) 0.62796(13) 0.7503(3) 0.0537(9) Uani 1 1 d . . . . .
H21 H 0.964049 0.621339 0.755204 0.064 Uiso 1 1 calc R U . . .
C22 C 0.89671(13) 0.58846(13) 0.7928(3) 0.0520(8) Uani 1 1 d . . . . .
C23 C 0.89772(14) 0.56305(13) 0.8736(3) 0.0553(9) Uani 1 1 d . . . . .
H23 H 0.925512 0.566161 0.895754 0.066 Uiso 1 1 calc R U . . .
C24 C 0.85794(15) 0.53311(14) 0.9219(3) 0.0592(9) Uani 1 1 d . . . . .
H24 H 0.857952 0.514665 0.975704 0.071 Uiso 1 1 calc R U . . .
C25 C 0.81829(14) 0.53047(13) 0.8906(3) 0.0550(9) Uani 1 1 d . . . . .
H25 H 0.790960 0.511144 0.925056 0.066 Uiso 1 1 calc R U . . .
C26 C 0.81824(12) 0.55583(12) 0.8093(3) 0.0493(8) Uani 1 1 d . . . . .
C27 C 0.77654(12) 0.55598(12) 0.7733(3) 0.0506(8) Uani 1 1 d . . . . .
H27A H 0.758243 0.553867 0.833406 0.061 Uiso 1 1 calc R U . . .
H27B H 0.758506 0.528670 0.731683 0.061 Uiso 1 1 calc R U . . .
C311 C 0.8570(8) 0.5882(10) 0.3894(8) 0.053(4) Uani 0.57(4) 1 d D U P A 1
C321 C 0.8994(6) 0.6258(7) 0.3712(13) 0.051(3) Uani 0.57(4) 1 d D U P A 1
H321 H 0.917481 0.642935 0.426903 0.061 Uiso 0.57(4) 1 calc R U P A 1
C331 C 0.9155(7) 0.6382(7) 0.2734(13) 0.060(4) Uani 0.57(4) 1 d D U P A 1
H331 H 0.944860 0.662906 0.261747 0.072 Uiso 0.57(4) 1 calc R U P A 1
C341 C 0.8884(8) 0.6145(7) 0.1934(12) 0.062(3) Uani 0.57(4) 1 d D U P A 1
H341 H 0.900092 0.621296 0.126248 0.075 Uiso 0.57(4) 1 calc R U P A 1
C351 C 0.8451(7) 0.5814(8) 0.2089(11) 0.065(3) Uani 0.57(4) 1 d D U P A 1
H351 H 0.825971 0.567375 0.152226 0.078 Uiso 0.57(4) 1 calc R U P A 1
C361 C 0.8282(7) 0.5678(8) 0.3073(12) 0.061(4) Uani 0.57(4) 1 d D U P A 1
H361 H 0.797727 0.545039 0.317865 0.074 Uiso 0.57(4) 1 calc R U P A 1
C312 C 0.8599(10) 0.5935(14) 0.3921(10) 0.051(4) Uani 0.43(4) 1 d D U P A 2
C322 C 0.9065(7) 0.6222(8) 0.3805(14) 0.043(3) Uani 0.43(4) 1 d D U P A 2
H322 H 0.925571 0.629918 0.438206 0.052 Uiso 0.43(4) 1 calc R U P A 2
C332 C 0.9250(7) 0.6394(9) 0.2866(16) 0.049(3) Uani 0.43(4) 1 d D U P A 2
H332 H 0.956239 0.660500 0.281196 0.059 Uiso 0.43(4) 1 calc R U P A 2
C342 C 0.8987(9) 0.6262(9) 0.2013(16) 0.058(4) Uani 0.43(4) 1 d D U P A 2
H342 H 0.911667 0.638175 0.136903 0.070 Uiso 0.43(4) 1 calc R U P A 2
C352 C 0.8538(8) 0.5959(9) 0.2087(14) 0.057(3) Uani 0.43(4) 1 d D U P A 2
H352 H 0.835759 0.586641 0.149117 0.069 Uiso 0.43(4) 1 calc R U P A 2
C362 C 0.8340(8) 0.5781(9) 0.3035(16) 0.054(3) Uani 0.43(4) 1 d D U P A 2
H362 H 0.803012 0.555787 0.307345 0.065 Uiso 0.43(4) 1 calc R U P A 2
C411 C 0.77643(16) 0.53626(17) 0.4910(4) 0.0554(12) Uani 0.876(6) 1 d D U P A 1
C421 C 0.74895(19) 0.55510(19) 0.4838(4) 0.0521(13) Uani 0.876(6) 1 d D U P A 1
H421 H 0.761271 0.586264 0.497826 0.062 Uiso 0.876(6) 1 calc R U P A 1
C431 C 0.7041(2) 0.5298(2) 0.4568(8) 0.0695(15) Uani 0.876(6) 1 d D U P A 1
H431 H 0.685837 0.543301 0.453866 0.083 Uiso 0.876(6) 1 calc R U P A 1
C441 C 0.6859(2) 0.4843(2) 0.4340(7) 0.104(2) Uani 0.876(6) 1 d D U P A 1
H441 H 0.655164 0.466579 0.414911 0.124 Uiso 0.876(6) 1 calc R U P A 1
C451 C 0.7131(2) 0.4651(2) 0.4393(6) 0.109(2) Uani 0.876(6) 1 d D U P A 1
H451 H 0.700969 0.434108 0.423917 0.131 Uiso 0.876(6) 1 calc R U P A 1
C461 C 0.7583(2) 0.49118(17) 0.4672(5) 0.0800(16) Uani 0.876(6) 1 d D U P A 1
H461 H 0.776738 0.477805 0.469857 0.096 Uiso 0.876(6) 1 calc R U P A 1
C412 C 0.7753(5) 0.5366(9) 0.5171(19) 0.055(6) Uani 0.124(6) 1 d D U P A 2
C422 C 0.7509(13) 0.5520(12) 0.463(3) 0.065(7) Uani 0.124(6) 1 d D U P A 2
H422 H 0.766193 0.580437 0.430408 0.078 Uiso 0.124(6) 1 calc R U P A 2
C432 C 0.7045(13) 0.5264(15) 0.457(5) 0.075(8) Uani 0.124(6) 1 d D U P A 2
H432 H 0.687818 0.536800 0.420260 0.090 Uiso 0.124(6) 1 calc R U P A 2
C442 C 0.6830(10) 0.4855(12) 0.506(3) 0.090(7) Uani 0.124(6) 1 d D U P A 2
H442 H 0.651111 0.468248 0.503379 0.108 Uiso 0.124(6) 1 calc R U P A 2
C452 C 0.7059(9) 0.4687(10) 0.559(3) 0.095(7) Uani 0.124(6) 1 d D U P A 2
H452 H 0.690229 0.440180 0.592023 0.114 Uiso 0.124(6) 1 calc R U P A 2
C462 C 0.7530(9) 0.4945(10) 0.564(3) 0.072(6) Uani 0.124(6) 1 d D U P A 2
H462 H 0.769686 0.483357 0.598844 0.086 Uiso 0.124(6) 1 calc R U P A 2
C511 C 0.8553(6) 0.5328(5) 0.5504(15) 0.052(3) Uani 0.656(19) 1 d D U P A 1
C521 C 0.8297(9) 0.5001(9) 0.623(2) 0.059(3) Uani 0.656(19) 1 d D U P A 1
H521 H 0.801975 0.496949 0.645411 0.071 Uiso 0.656(19) 1 calc R U P A 1
C531 C 0.8445(4) 0.4720(4) 0.6625(9) 0.058(3) Uani 0.656(19) 1 d D U P A 1
H531 H 0.827751 0.450464 0.713549 0.069 Uiso 0.656(19) 1 calc R U P A 1
C541 C 0.8844(4) 0.4763(3) 0.6254(8) 0.063(2) Uani 0.656(19) 1 d D U P A 1
H541 H 0.894311 0.456603 0.649382 0.076 Uiso 0.656(19) 1 calc R U P A 1
C551 C 0.9089(4) 0.5076(4) 0.5568(9) 0.075(3) Uani 0.656(19) 1 d D U P A 1
H551 H 0.936766 0.510637 0.535188 0.090 Uiso 0.656(19) 1 calc R U P A 1
C561 C 0.8948(4) 0.5359(3) 0.5159(8) 0.064(2) Uani 0.656(19) 1 d D U P A 1
H561 H 0.912225 0.557199 0.464959 0.076 Uiso 0.656(19) 1 calc R U P A 1
C512 C 0.8496(13) 0.5285(11) 0.548(3) 0.056(5) Uani 0.344(19) 1 d D U P A 2
C522 C 0.8288(17) 0.4987(18) 0.629(4) 0.061(6) Uani 0.344(19) 1 d D U P A 2
H522 H 0.808187 0.502025 0.671598 0.073 Uiso 0.344(19) 1 calc R U P A 2
C532 C 0.8382(9) 0.4643(9) 0.649(2) 0.071(5) Uani 0.344(19) 1 d D U P A 2
H532 H 0.821201 0.441470 0.696939 0.085 Uiso 0.344(19) 1 calc R U P A 2
C542 C 0.8731(8) 0.4642(7) 0.5952(17) 0.074(4) Uani 0.344(19) 1 d D U P A 2
H542 H 0.883447 0.444304 0.615184 0.088 Uiso 0.344(19) 1 calc R U P A 2
C552 C 0.8925(8) 0.4918(7) 0.5159(16) 0.077(4) Uani 0.344(19) 1 d D U P A 2
H552 H 0.914929 0.489780 0.477419 0.092 Uiso 0.344(19) 1 calc R U P A 2
C562 C 0.8800(8) 0.5234(7) 0.4896(17) 0.074(4) Uani 0.344(19) 1 d D U P A 2
H562 H 0.892501 0.541472 0.430778 0.089 Uiso 0.344(19) 1 calc R U 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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 C17 169.04(12) . 13_666 ?
N2 Ru1 P1 93.88(9) . . ?
C17 Ru1 P1 96.67(9) 13_666 . ?
N2 Ru1 N1 71.95(11) . . ?
C17 Ru1 N1 97.62(12) 13_666 . ?
P1 Ru1 N1 165.61(7) . . ?
N2 Ru1 S2 86.10(8) . . ?
C17 Ru1 S2 95.74(9) 13_666 . ?
P1 Ru1 S2 95.76(3) . . ?
N1 Ru1 S2 81.12(7) . . ?
N2 Ru1 S1 84.00(8) . . ?
C17 Ru1 S1 93.72(9) 13_666 . ?
P1 Ru1 S1 86.31(4) . . ?
N1 Ru1 S1 94.46(8) . . ?
S2 Ru1 S1 170.00(3) . . ?
C21 S1 Ru1 92.28(12) . . ?
C17 S2 C27 108.29(17) . . ?
C17 S2 Ru1 100.01(11) . . ?
C27 S2 Ru1 96.49(12) . . ?
C512 P1 C412 95.7(17) . . ?
C511 P1 C311 100.3(15) . . ?
C511 P1 C411 102.1(7) . . ?
C311 P1 C411 97.1(7) . . ?
C512 P1 C312 104(2) . . ?
C412 P1 C312 110.9(12) . . ?
C511 P1 Ru1 110.5(7) . . ?
C512 P1 Ru1 113.9(16) . . ?
C412 P1 Ru1 112.0(6) . . ?
C311 P1 Ru1 122.6(9) . . ?
C411 P1 Ru1 120.70(18) . . ?
C312 P1 Ru1 117.6(12) . . ?
C12 N1 C16 117.8(3) . . ?
C12 N1 Ru1 124.4(2) . . ?
C16 N1 Ru1 113.2(2) . . ?
C26 N2 C22 120.7(3) . . ?
C26 N2 Ru1 120.5(2) . . ?
C22 N2 Ru1 117.5(2) . . ?
C12 C11 C21 114.9(3) . . ?
C12 C11 H11A 108.5 . . ?
C21 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C21 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N1 C12 C13 121.4(4) . . ?
N1 C12 C11 121.0(3) . . ?
C13 C12 C11 117.5(3) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N1 C16 C15 121.8(3) . . ?
N1 C16 C17 118.9(3) . . ?
C15 C16 C17 119.2(3) . . ?
C16 C17 S2 109.9(2) . . ?
C16 C17 Ru1 113.7(2) . 13_666 ?
S2 C17 Ru1 104.87(16) . 13_666 ?
C16 C17 H17 109.4 . . ?
S2 C17 H17 109.4 . . ?
Ru1 C17 H17 109.4 13_666 . ?
C22 C21 C11 109.3(3) . . ?
C22 C21 S1 112.8(3) . . ?
C11 C21 S1 108.6(3) . . ?
C22 C21 H21 108.7 . . ?
C11 C21 H21 108.7 . . ?
S1 C21 H21 108.7 . . ?
N2 C22 C23 120.0(3) . . ?
N2 C22 C21 117.0(3) . . ?
C23 C22 C21 122.4(3) . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
N2 C26 C25 120.2(3) . . ?
N2 C26 C27 116.7(3) . . ?
C25 C26 C27 123.1(3) . . ?
C26 C27 S2 115.5(2) . . ?
C26 C27 H27A 108.4 . . ?
S2 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
S2 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C361 C311 C321 118.6(10) . . ?
C361 C311 P1 121.3(12) . . ?
C321 C311 P1 119.2(12) . . ?
C331 C321 C311 120.9(12) . . ?
C331 C321 H321 119.5 . . ?
C311 C321 H321 119.5 . . ?
C341 C331 C321 119.2(11) . . ?
C341 C331 H331 120.4 . . ?
C321 C331 H331 120.4 . . ?
C351 C341 C331 120.8(11) . . ?
C351 C341 H341 119.6 . . ?
C331 C341 H341 119.6 . . ?
C341 C351 C361 121.0(11) . . ?
C341 C351 H351 119.5 . . ?
C361 C351 H351 119.5 . . ?
C311 C361 C351 118.6(11) . . ?
C311 C361 H361 120.7 . . ?
C351 C361 H361 120.7 . . ?
C362 C312 C322 117.3(12) . . ?
C362 C312 P1 123.6(15) . . ?
C322 C312 P1 118.9(15) . . ?
C332 C322 C312 121.1(12) . . ?
C332 C322 H322 119.5 . . ?
C312 C322 H322 119.5 . . ?
C342 C332 C322 120.6(13) . . ?
C342 C332 H332 119.7 . . ?
C322 C332 H332 119.7 . . ?
C352 C342 C332 119.9(13) . . ?
C352 C342 H342 120.0 . . ?
C332 C342 H342 120.0 . . ?
C342 C352 C362 120.8(13) . . ?
C342 C352 H352 119.6 . . ?
C362 C352 H352 119.6 . . ?
C312 C362 C352 119.9(12) . . ?
C312 C362 H362 120.1 . . ?
C352 C362 H362 120.1 . . ?
C461 C411 C421 118.3(5) . . ?
C461 C411 P1 122.9(4) . . ?
C421 C411 P1 118.6(4) . . ?
C431 C421 C411 121.7(5) . . ?
C431 C421 H421 119.1 . . ?
C411 C421 H421 119.1 . . ?
C421 C431 C441 119.7(6) . . ?
C421 C431 H431 120.1 . . ?
C441 C431 H431 120.1 . . ?
C451 C441 C431 119.2(6) . . ?
C451 C441 H441 120.4 . . ?
C431 C441 H441 120.4 . . ?
C441 C451 C461 120.3(5) . . ?
C441 C451 H451 119.8 . . ?
C461 C451 H451 119.8 . . ?
C411 C461 C451 120.7(5) . . ?
C411 C461 H461 119.7 . . ?
C451 C461 H461 119.7 . . ?
C422 C412 C462 119.8(17) . . ?
C422 C412 P1 117(2) . . ?
C462 C412 P1 123(2) . . ?
C432 C422 C412 121(2) . . ?
C432 C422 H422 119.7 . . ?
C412 C422 H422 119.7 . . ?
C442 C432 C422 119(2) . . ?
C442 C432 H432 120.6 . . ?
C422 C432 H432 120.6 . . ?
C432 C442 C452 122.6(19) . . ?
C432 C442 H442 118.7 . . ?
C452 C442 H442 118.7 . . ?
C442 C452 C462 118.4(19) . . ?
C442 C452 H452 120.8 . . ?
C462 C452 H452 120.8 . . ?
C412 C462 C452 119.9(18) . . ?
C412 C462 H462 120.1 . . ?
C452 C462 H462 120.1 . . ?
C561 C511 C521 118.9(8) . . ?
C561 C511 P1 124.7(8) . . ?
C521 C511 P1 115.9(8) . . ?
C531 C521 C511 120.8(11) . . ?
C531 C521 H521 119.6 . . ?
C511 C521 H521 119.6 . . ?
C541 C531 C521 118.2(8) . . ?
C541 C531 H531 120.9 . . ?
C521 C531 H531 120.9 . . ?
C551 C541 C531 121.2(8) . . ?
C551 C541 H541 119.4 . . ?
C531 C541 H541 119.4 . . ?
C541 C551 C561 121.6(7) . . ?
C541 C551 H551 119.2 . . ?
C561 C551 H551 119.2 . . ?
C511 C561 C551 119.3(7) . . ?
C511 C561 H561 120.4 . . ?
C551 C561 H561 120.4 . . ?
C562 C512 C522 118.5(14) . . ?
C562 C512 P1 120.8(16) . . ?
C522 C512 P1 120.7(18) . . ?
C532 C522 C512 120.4(19) . . ?
C532 C522 H522 119.8 . . ?
C512 C522 H522 119.8 . . ?
C542 C532 C522 118.3(16) . . ?
C542 C532 H532 120.8 . . ?
C522 C532 H532 120.8 . . ?
C552 C542 C532 121.2(15) . . ?
C552 C542 H542 119.4 . . ?
C532 C542 H542 119.4 . . ?
C542 C552 C562 120.2(14) . . ?
C542 C552 H552 119.9 . . ?
C562 C552 H552 119.9 . . ?
C512 C562 C552 120.4(13) . . ?
C512 C562 H562 119.8 . . ?
C552 C562 H562 119.8 . . ?
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 2.080(3) . ?
Ru1 C17 2.194(3) 13_666 ?
Ru1 P1 2.2713(10) . ?
Ru1 N1 2.297(3) . ?
Ru1 S2 2.2996(8) . ?
Ru1 S1 2.3758(9) . ?
S1 C21 1.818(4) . ?
S2 C17 1.803(4) . ?
S2 C27 1.855(3) . ?
P1 C511 1.839(7) . ?
P1 C512 1.840(13) . ?
P1 C412 1.841(15) . ?
P1 C311 1.842(9) . ?
P1 C411 1.854(5) . ?
P1 C312 1.855(11) . ?
N1 C12 1.362(4) . ?
N1 C16 1.372(5) . ?
N2 C26 1.344(4) . ?
N2 C22 1.360(5) . ?
C11 C12 1.501(6) . ?
C11 C21 1.539(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.398(6) . ?
C13 C14 1.369(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.468(5) . ?
C17 H17 1.0000 . ?
C21 C22 1.509(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.386(5) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.508(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C311 C361 1.394(10) . ?
C311 C321 1.399(12) . ?
C321 C331 1.382(11) . ?
C321 H321 0.9500 . ?
C331 C341 1.369(12) . ?
C331 H331 0.9500 . ?
C341 C351 1.362(12) . ?
C341 H341 0.9500 . ?
C351 C361 1.400(11) . ?
C351 H351 0.9500 . ?
C361 H361 0.9500 . ?
C312 C362 1.401(12) . ?
C312 C322 1.404(14) . ?
C322 C332 1.379(12) . ?
C322 H322 0.9500 . ?
C332 C342 1.369(13) . ?
C332 H332 0.9500 . ?
C342 C352 1.362(13) . ?
C342 H342 0.9500 . ?
C352 C362 1.406(13) . ?
C352 H352 0.9500 . ?
C362 H362 0.9500 . ?
C411 C461 1.383(7) . ?
C411 C421 1.386(6) . ?
C421 C431 1.380(6) . ?
C421 H421 0.9500 . ?
C431 C441 1.392(9) . ?
C431 H431 0.9500 . ?
C441 C451 1.385(9) . ?
C441 H441 0.9500 . ?
C451 C461 1.395(7) . ?
C451 H451 0.9500 . ?
C461 H461 0.9500 . ?
C412 C422 1.387(16) . ?
C412 C462 1.393(16) . ?
C422 C432 1.381(16) . ?
C422 H422 0.9500 . ?
C432 C442 1.373(17) . ?
C432 H432 0.9500 . ?
C442 C452 1.375(17) . ?
C442 H442 0.9500 . ?
C452 C462 1.401(16) . ?
C452 H452 0.9500 . ?
C462 H462 0.9500 . ?
C511 C561 1.382(10) . ?
C511 C521 1.399(10) . ?
C521 C531 1.395(11) . ?
C521 H521 0.9500 . ?
C531 C541 1.387(9) . ?
C531 H531 0.9500 . ?
C541 C551 1.331(9) . ?
C541 H541 0.9500 . ?
C551 C561 1.391(9) . ?
C551 H551 0.9500 . ?
C561 H561 0.9500 . ?
C512 C562 1.376(16) . ?
C512 C522 1.402(15) . ?
C522 C532 1.392(17) . ?
C522 H522 0.9500 . ?
C532 C542 1.390(15) . ?
C532 H532 0.9500 . ?
C542 C552 1.340(14) . ?
C542 H542 0.9500 . ?
C552 C562 1.393(15) . ?
C552 H552 0.9500 . ?
C562 H562 0.9500 . ?
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
C16 N1 C12 C13 -4.4(5) . . . . ?
Ru1 N1 C12 C13 -158.6(3) . . . . ?
C16 N1 C12 C11 173.6(3) . . . . ?
Ru1 N1 C12 C11 19.4(5) . . . . ?
C21 C11 C12 N1 -48.4(5) . . . . ?
C21 C11 C12 C13 129.6(4) . . . . ?
N1 C12 C13 C14 5.6(6) . . . . ?
C11 C12 C13 C14 -172.4(4) . . . . ?
C12 C13 C14 C15 -2.5(6) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C12 N1 C16 C15 0.4(5) . . . . ?
Ru1 N1 C16 C15 157.4(3) . . . . ?
C12 N1 C16 C17 -178.5(3) . . . . ?
Ru1 N1 C16 C17 -21.5(4) . . . . ?
C14 C15 C16 N1 2.5(5) . . . . ?
C14 C15 C16 C17 -178.7(3) . . . . ?
N1 C16 C17 S2 44.2(4) . . . . ?
C15 C16 C17 S2 -134.7(3) . . . . ?
N1 C16 C17 Ru1 -73.0(3) . . . 13_666 ?
C15 C16 C17 Ru1 108.1(3) . . . 13_666 ?
C27 S2 C17 C16 59.0(3) . . . . ?
Ru1 S2 C17 C16 -41.3(2) . . . . ?
C27 S2 C17 Ru1 -178.42(14) . . . 13_666 ?
Ru1 S2 C17 Ru1 81.26(13) . . . 13_666 ?
C12 C11 C21 C22 -32.4(4) . . . . ?
C12 C11 C21 S1 91.0(3) . . . . ?
Ru1 S1 C21 C22 40.6(3) . . . . ?
Ru1 S1 C21 C11 -80.8(2) . . . . ?
C26 N2 C22 C23 7.4(5) . . . . ?
Ru1 N2 C22 C23 174.5(3) . . . . ?
C26 N2 C22 C21 -163.4(3) . . . . ?
Ru1 N2 C22 C21 3.6(4) . . . . ?
C11 C21 C22 N2 86.5(4) . . . . ?
S1 C21 C22 N2 -34.4(4) . . . . ?
C11 C21 C22 C23 -84.0(4) . . . . ?
S1 C21 C22 C23 155.0(3) . . . . ?
N2 C22 C23 C24 -2.8(6) . . . . ?
C21 C22 C23 C24 167.5(4) . . . . ?
C22 C23 C24 C25 -2.3(6) . . . . ?
C23 C24 C25 C26 3.0(6) . . . . ?
C22 N2 C26 C25 -6.7(5) . . . . ?
Ru1 N2 C26 C25 -173.4(3) . . . . ?
C22 N2 C26 C27 172.5(3) . . . . ?
Ru1 N2 C26 C27 5.8(4) . . . . ?
C24 C25 C26 N2 1.5(6) . . . . ?
C24 C25 C26 C27 -177.7(4) . . . . ?
N2 C26 C27 S2 -20.7(4) . . . . ?
C25 C26 C27 S2 158.4(3) . . . . ?
C17 S2 C27 C26 -80.4(3) . . . . ?
Ru1 S2 C27 C26 22.4(3) . . . . ?
C511 P1 C311 C361 98(3) . . . . ?
C411 P1 C311 C361 -6(3) . . . . ?
Ru1 P1 C311 C361 -140(2) . . . . ?
C511 P1 C311 C321 -94(3) . . . . ?
C411 P1 C311 C321 163(3) . . . . ?
Ru1 P1 C311 C321 29(4) . . . . ?
C361 C311 C321 C331 -10(4) . . . . ?
P1 C311 C321 C331 -179.1(19) . . . . ?
C311 C321 C331 C341 3(3) . . . . ?
C321 C331 C341 C351 5(3) . . . . ?
C331 C341 C351 C361 -6(3) . . . . ?
C321 C311 C361 C351 9(4) . . . . ?
P1 C311 C361 C351 178(2) . . . . ?
C341 C351 C361 C311 -1(3) . . . . ?
C512 P1 C312 C362 96(4) . . . . ?
C412 P1 C312 C362 -6(4) . . . . ?
Ru1 P1 C312 C362 -137(3) . . . . ?
C512 P1 C312 C322 -78(4) . . . . ?
C412 P1 C312 C322 180(3) . . . . ?
Ru1 P1 C312 C322 49(4) . . . . ?
C362 C312 C322 C332 9(6) . . . . ?
P1 C312 C322 C332 -177(2) . . . . ?
C312 C322 C332 C342 -5(4) . . . . ?
C322 C332 C342 C352 0(4) . . . . ?
C332 C342 C352 C362 1(3) . . . . ?
C322 C312 C362 C352 -8(5) . . . . ?
P1 C312 C362 C352 178(3) . . . . ?
C342 C352 C362 C312 3(4) . . . . ?
C511 P1 C411 C461 -17.6(8) . . . . ?
C311 P1 C411 C461 84.6(14) . . . . ?
Ru1 P1 C411 C461 -140.6(5) . . . . ?
C511 P1 C411 C421 167.9(7) . . . . ?
C311 P1 C411 C421 -89.9(14) . . . . ?
Ru1 P1 C411 C421 44.8(5) . . . . ?
C461 C411 C421 C431 2.0(9) . . . . ?
P1 C411 C421 C431 176.9(5) . . . . ?
C411 C421 C431 C441 -1.4(12) . . . . ?
C421 C431 C441 C451 0.4(14) . . . . ?
C431 C441 C451 C461 -0.1(14) . . . . ?
C421 C411 C461 C451 -1.7(10) . . . . ?
P1 C411 C461 C451 -176.3(6) . . . . ?
C441 C451 C461 C411 0.7(13) . . . . ?
C512 P1 C412 C422 -157(2) . . . . ?
C312 P1 C412 C422 -49(3) . . . . ?
Ru1 P1 C412 C422 84(2) . . . . ?
C512 P1 C412 C462 22(2) . . . . ?
C312 P1 C412 C462 130(3) . . . . ?
Ru1 P1 C412 C462 -96(2) . . . . ?
C462 C412 C422 C432 1(3) . . . . ?
P1 C412 C422 C432 -179(2) . . . . ?
C412 C422 C432 C442 1(5) . . . . ?
C422 C432 C442 C452 -1(6) . . . . ?
C432 C442 C452 C462 0(6) . . . . ?
C422 C412 C462 C452 -2(3) . . . . ?
P1 C412 C462 C452 179(2) . . . . ?
C442 C452 C462 C412 1(5) . . . . ?
C311 P1 C511 C561 36.4(19) . . . . ?
C411 P1 C511 C561 136.0(16) . . . . ?
Ru1 P1 C511 C561 -94.4(17) . . . . ?
C311 P1 C511 C521 -152(2) . . . . ?
C411 P1 C511 C521 -53(2) . . . . ?
Ru1 P1 C511 C521 77(2) . . . . ?
C561 C511 C521 C531 2(4) . . . . ?
P1 C511 C521 C531 -170(2) . . . . ?
C511 C521 C531 C541 -2(4) . . . . ?
C521 C531 C541 C551 3(2) . . . . ?
C531 C541 C551 C561 -2.9(15) . . . . ?
C521 C511 C561 C551 -2(3) . . . . ?
P1 C511 C561 C551 169.0(12) . . . . ?
C541 C551 C561 C511 2.7(17) . . . . ?
C412 P1 C512 C562 128(4) . . . . ?
C312 P1 C512 C562 15(4) . . . . ?
Ru1 P1 C512 C562 -115(3) . . . . ?
C412 P1 C512 C522 -53(5) . . . . ?
C312 P1 C512 C522 -166(5) . . . . ?
Ru1 P1 C512 C522 65(5) . . . . ?
C562 C512 C522 C532 -1(9) . . . . ?
P1 C512 C522 C532 179(4) . . . . ?
C512 C522 C532 C542 9(8) . . . . ?
C522 C532 C542 C552 -11(5) . . . . ?
C532 C542 C552 C562 4(3) . . . . ?
C522 C512 C562 C552 -5(6) . . . . ?
P1 C512 C562 C552 174(2) . . . . ?
C542 C552 C562 C512 4(4) . . . . ?
