#------------------------------------------------------------------------------
#$Date: 2022-09-06 01:54:22 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711164.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_7711164
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
'C32 H29 Cl N2 P Ru S2 1+, Cl 1-, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C32.5 H30 Cl3 N2 P Ru S2'
_chemical_formula_weight         751.09
_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                 95.3008(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.24161(5)
_cell_length_b                   32.47117(13)
_cell_length_c                   23.43790(9)
_cell_measurement_reflns_used    87223
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      75.1510
_cell_measurement_theta_min      2.7460
_cell_volume                     7003.30(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0515
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            134446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         2.331
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.462
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.306
_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    1.425
_exptl_crystal_description       needle
_exptl_crystal_F_000             3048
_exptl_crystal_recrystallization_method
'vapor diffusion of diethyl ether into the dichloromethane solution'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.816
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         12815
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0361
_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)+(0.0595P)²+11.3351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12037
_reflns_number_total             12815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02321k2.cif
_cod_data_source_block           jk381_sq
_cod_original_cell_volume        7003.30(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32.50 H30 Cl3 N2 P Ru S2'
_cod_database_code               7711164
_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   0.303
_shelx_estimated_absorpt_t_max   0.807
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
Ru1A Ru 0.79338(2) 0.46885(2) 0.34268(2) 0.02312(7) Uani 1 1 d . . . . .
Cl1A Cl 0.81985(9) 0.54306(2) 0.35289(3) 0.03388(16) Uani 1 1 d . . . . .
S1A S 1.04407(8) 0.46136(2) 0.34667(3) 0.02828(15) Uani 1 1 d . . . . .
S2A S 0.54924(8) 0.46420(2) 0.35738(3) 0.03128(16) Uani 1 1 d . . . . .
P1A P 0.74885(8) 0.47205(2) 0.24430(3) 0.02308(15) Uani 1 1 d . . . . .
N1A N 0.8265(3) 0.46035(7) 0.43272(11) 0.0307(6) Uani 1 1 d . . . . .
N2A N 0.7896(3) 0.40597(7) 0.34264(10) 0.0242(5) Uani 1 1 d . . . . .
C11A C 1.0881(4) 0.45685(11) 0.42378(15) 0.0375(7) Uani 1 1 d . . . . .
H11A H 1.155547 0.433383 0.431346 0.045 Uiso 1 1 calc R U . . .
H11B H 1.139861 0.482115 0.437766 0.045 Uiso 1 1 calc R U . . .
C12A C 0.9594(4) 0.45066(9) 0.45748(14) 0.0323(7) Uani 1 1 d . . . . .
C13A C 0.9772(4) 0.43642(10) 0.51376(14) 0.0391(8) Uani 1 1 d . . . . .
H13A H 1.071390 0.429680 0.530926 0.047 Uiso 1 1 calc R U . . .
C14A C 0.8585(4) 0.43214(11) 0.54439(14) 0.0413(8) Uani 1 1 d . . . . .
H14A H 0.869818 0.422411 0.582767 0.050 Uiso 1 1 calc R U . . .
C15A C 0.7229(4) 0.44208(10) 0.51897(14) 0.0399(8) Uani 1 1 d . . . . .
H15A H 0.639694 0.439151 0.539564 0.048 Uiso 1 1 calc R U . . .
C16A C 0.7089(4) 0.45637(10) 0.46313(13) 0.0351(7) Uani 1 1 d . . . . .
C17A C 0.5654(4) 0.47031(14) 0.43483(15) 0.0504(10) Uani 1 1 d . . . . .
H17A H 0.551251 0.499701 0.444094 0.060 Uiso 1 1 calc R U . . .
H17B H 0.487073 0.454399 0.450747 0.060 Uiso 1 1 calc R U . . .
C21A C 1.0463(3) 0.40781(9) 0.32427(15) 0.0318(7) Uani 1 1 d . . . . .
H21A H 1.052348 0.406697 0.282349 0.038 Uiso 1 1 calc R U . . .
H21B H 1.134280 0.394346 0.343035 0.038 Uiso 1 1 calc R U . . .
C22A C 0.9150(3) 0.38431(9) 0.33857(13) 0.0268(6) Uani 1 1 d . . . . .
C23A C 0.9176(3) 0.34194(10) 0.34279(14) 0.0319(7) Uani 1 1 d . . . . .
H23A H 1.005344 0.327268 0.339461 0.038 Uiso 1 1 calc R U . . .
C24A C 0.7915(4) 0.32095(10) 0.35191(14) 0.0347(7) Uani 1 1 d . . . . .
H24A H 0.791939 0.291785 0.355156 0.042 Uiso 1 1 calc R U . . .
C25A C 0.6657(4) 0.34282(10) 0.35620(14) 0.0331(7) Uani 1 1 d . . . . .
H25A H 0.578496 0.328827 0.362684 0.040 Uiso 1 1 calc R U . . .
C26A C 0.6663(3) 0.38524(9) 0.35107(12) 0.0272(6) Uani 1 1 d . . . . .
C27A C 0.5265(3) 0.40892(10) 0.35075(15) 0.0356(7) Uani 1 1 d . . . . .
H27A H 0.472923 0.398989 0.382736 0.043 Uiso 1 1 calc R U . . .
H27B H 0.466168 0.402925 0.314593 0.043 Uiso 1 1 calc R U . . .
C31A C 0.9114(3) 0.47482(9) 0.20540(12) 0.0256(6) Uani 1 1 d . . . . .
C32A C 0.9407(3) 0.44963(9) 0.15954(13) 0.0294(6) Uani 1 1 d . . . . .
H32A H 0.874233 0.428551 0.146616 0.035 Uiso 1 1 calc R U . . .
C33A C 1.0671(4) 0.45550(10) 0.13291(14) 0.0338(7) Uani 1 1 d . . . . .
H33A H 1.088635 0.437889 0.102443 0.041 Uiso 1 1 calc R U . . .
C34A C 1.1623(3) 0.48703(11) 0.15069(14) 0.0346(7) Uani 1 1 d . . . . .
H34A H 1.247777 0.491251 0.131824 0.042 Uiso 1 1 calc R U . . .
C35A C 1.1334(3) 0.51229(10) 0.19565(14) 0.0329(7) Uani 1 1 d . . . . .
H35A H 1.198616 0.533903 0.207528 0.039 Uiso 1 1 calc R U . . .
C36A C 1.0093(3) 0.50613(9) 0.22341(13) 0.0291(6) Uani 1 1 d . . . . .
H36A H 0.990542 0.523204 0.254798 0.035 Uiso 1 1 calc R U . . .
C41A C 0.6408(3) 0.51447(9) 0.21078(13) 0.0267(6) Uani 1 1 d . . . . .
C42A C 0.5601(3) 0.54083(9) 0.24216(14) 0.0310(6) Uani 1 1 d . . . . .
H42A H 0.562696 0.537915 0.282567 0.037 Uiso 1 1 calc R U . . .
C43A C 0.4752(4) 0.57163(10) 0.21418(16) 0.0375(7) Uani 1 1 d . . . . .
H43A H 0.420192 0.589589 0.235770 0.045 Uiso 1 1 calc R U . . .
C44A C 0.4705(3) 0.57619(10) 0.15606(15) 0.0362(7) Uani 1 1 d . . . . .
H44A H 0.412224 0.597196 0.137451 0.043 Uiso 1 1 calc R U . . .
C45A C 0.5511(4) 0.55006(11) 0.12417(15) 0.0372(8) Uani 1 1 d . . . . .
H45A H 0.548426 0.553258 0.083792 0.045 Uiso 1 1 calc R U . . .
C46A C 0.6353(3) 0.51930(10) 0.15168(14) 0.0321(7) Uani 1 1 d . . . . .
H46A H 0.689830 0.501346 0.129876 0.039 Uiso 1 1 calc R U . . .
C51A C 0.6460(3) 0.42717(9) 0.21609(12) 0.0270(6) Uani 1 1 d . . . . .
C52A C 0.4960(4) 0.43005(10) 0.20080(14) 0.0344(7) Uani 1 1 d . . . . .
H52A H 0.449860 0.456220 0.199344 0.041 Uiso 1 1 calc R U . . .
C53A C 0.4148(4) 0.39484(12) 0.18781(16) 0.0429(8) Uani 1 1 d . . . . .
H53A H 0.313639 0.397107 0.176735 0.051 Uiso 1 1 calc R U . . .
C54A C 0.4797(4) 0.35641(11) 0.19081(14) 0.0407(8) Uani 1 1 d . . . . .
H54A H 0.422872 0.332346 0.182995 0.049 Uiso 1 1 calc R U . . .
C55A C 0.6274(4) 0.35321(10) 0.20520(13) 0.0346(7) Uani 1 1 d . . . . .
H55A H 0.672333 0.326879 0.206861 0.042 Uiso 1 1 calc R U . . .
C56A C 0.7103(4) 0.38813(9) 0.21723(12) 0.0296(6) Uani 1 1 d . . . . .
H56A H 0.812221 0.385566 0.226381 0.035 Uiso 1 1 calc R U . . .
Ru1B Ru 0.29552(2) 0.80461(2) 0.53084(2) 0.02234(7) Uani 1 1 d . . . . .
Cl1B Cl 0.22804(9) 0.81491(2) 0.42930(3) 0.03408(16) Uani 1 1 d . . . . .
S1B S 0.08206(8) 0.83150(2) 0.55939(3) 0.02921(16) Uani 1 1 d . . . . .
S2B S 0.49219(8) 0.76356(2) 0.51451(3) 0.02852(15) Uani 1 1 d . . . . .
P1B P 0.42462(8) 0.86528(2) 0.54358(3) 0.02207(15) Uani 1 1 d . . . . .
N1B N 0.1768(3) 0.74946(7) 0.52030(11) 0.0277(5) Uani 1 1 d . . . . .
N2B N 0.3364(3) 0.78706(7) 0.61515(10) 0.0248(5) Uani 1 1 d . . . . .
C11B C -0.0390(3) 0.78833(10) 0.54121(16) 0.0347(7) Uani 1 1 d . . . . .
H11C H -0.102274 0.784388 0.572622 0.042 Uiso 1 1 calc R U . . .
H11D H -0.102358 0.795441 0.506217 0.042 Uiso 1 1 calc R U . . .
C12B C 0.0359(3) 0.74842(9) 0.53117(14) 0.0321(7) Uani 1 1 d . . . . .
C13B C -0.0409(4) 0.71168(10) 0.52999(16) 0.0412(8) Uani 1 1 d . . . . .
H13B H -0.138786 0.711182 0.539252 0.049 Uiso 1 1 calc R U . . .
C14B C 0.0268(4) 0.67588(10) 0.51519(16) 0.0422(8) Uani 1 1 d . . . . .
H14B H -0.024664 0.650521 0.513768 0.051 Uiso 1 1 calc R U . . .
C15B C 0.1702(4) 0.67710(10) 0.50241(15) 0.0387(8) Uani 1 1 d . . . . .
H15B H 0.217713 0.652652 0.491993 0.046 Uiso 1 1 calc R U . . .
C16B C 0.2434(4) 0.71439(9) 0.50500(14) 0.0326(7) Uani 1 1 d . . . . .
C17B C 0.3942(4) 0.71797(10) 0.48750(17) 0.0425(8) Uani 1 1 d . . . . .
H17C H 0.389342 0.718132 0.445133 0.051 Uiso 1 1 calc R U . . .
H17D H 0.449897 0.693272 0.501140 0.051 Uiso 1 1 calc R U . . .
C21B C 0.1201(4) 0.82599(9) 0.63616(14) 0.0329(7) Uani 1 1 d . . . . .
H21C H 0.140976 0.853573 0.652932 0.040 Uiso 1 1 calc R U . . .
H21D H 0.031808 0.815402 0.652093 0.040 Uiso 1 1 calc R U . . .
C22B C 0.2444(4) 0.79805(9) 0.65460(13) 0.0296(6) Uani 1 1 d . . . . .
C23B C 0.2654(4) 0.78500(10) 0.71067(14) 0.0376(7) Uani 1 1 d . . . . .
H23B H 0.198311 0.792510 0.737233 0.045 Uiso 1 1 calc R U . . .
C24B C 0.3843(4) 0.76098(11) 0.72796(14) 0.0393(8) Uani 1 1 d . . . . .
H24B H 0.402063 0.752583 0.766798 0.047 Uiso 1 1 calc R U . . .
C25B C 0.4771(4) 0.74930(10) 0.68804(14) 0.0349(7) Uani 1 1 d . . . . .
H25B H 0.559233 0.732566 0.699158 0.042 Uiso 1 1 calc R U . . .
C26B C 0.4500(3) 0.76209(8) 0.63170(13) 0.0268(6) Uani 1 1 d . . . . .
C27B C 0.5500(3) 0.74940(9) 0.58799(14) 0.0316(7) Uani 1 1 d . . . . .
H27C H 0.561837 0.719112 0.589848 0.038 Uiso 1 1 calc R U . . .
H27D H 0.646663 0.761794 0.598595 0.038 Uiso 1 1 calc R U . . .
C31B C 0.3324(3) 0.91401(8) 0.52348(12) 0.0244(6) Uani 1 1 d . . . . .
C32B C 0.3878(3) 0.95192(9) 0.54414(13) 0.0260(6) Uani 1 1 d . . . . .
H32B H 0.470601 0.952571 0.571355 0.031 Uiso 1 1 calc R U . . .
C33B C 0.3223(3) 0.98852(9) 0.52504(13) 0.0286(6) Uani 1 1 d . . . . .
H33B H 0.360425 1.014113 0.539158 0.034 Uiso 1 1 calc R U . . .
C34B C 0.2015(3) 0.98775(9) 0.48545(13) 0.0292(6) Uani 1 1 d . . . . .
H34B H 0.156336 1.012809 0.472707 0.035 Uiso 1 1 calc R U . . .
C35B C 0.1462(3) 0.95039(9) 0.46432(13) 0.0270(6) Uani 1 1 d . . . . .
H35B H 0.063855 0.949983 0.436898 0.032 Uiso 1 1 calc R U . . .
C36B C 0.2111(3) 0.91365(9) 0.48319(12) 0.0251(6) Uani 1 1 d . . . . .
H36B H 0.172907 0.888182 0.468646 0.030 Uiso 1 1 calc R U . . .
C41B C 0.5871(3) 0.87043(8) 0.50503(12) 0.0242(6) Uani 1 1 d . . . . .
C42B C 0.5925(3) 0.84940(9) 0.45303(13) 0.0298(6) Uani 1 1 d . . . . .
H42B H 0.513333 0.832505 0.438785 0.036 Uiso 1 1 calc R U . . .
C43B C 0.7130(4) 0.85319(10) 0.42234(13) 0.0333(7) Uani 1 1 d . . . . .
H43B H 0.716473 0.838540 0.387411 0.040 Uiso 1 1 calc R U . . .
C44B C 0.8278(3) 0.87801(9) 0.44206(13) 0.0308(6) Uani 1 1 d . . . . .
H44B H 0.910390 0.880329 0.420966 0.037 Uiso 1 1 calc R U . . .
C45B C 0.8221(3) 0.89959(9) 0.49286(13) 0.0289(6) Uani 1 1 d . . . . .
H45B H 0.900858 0.916884 0.506341 0.035 Uiso 1 1 calc R U . . .
C46B C 0.7023(3) 0.89615(9) 0.52417(13) 0.0269(6) Uani 1 1 d . . . . .
H46B H 0.698864 0.911331 0.558667 0.032 Uiso 1 1 calc R U . . .
C51B C 0.4926(3) 0.87248(8) 0.61875(13) 0.0254(6) Uani 1 1 d . . . . .
C52B C 0.6174(3) 0.85175(9) 0.64123(13) 0.0294(6) Uani 1 1 d . . . . .
H52B H 0.676465 0.838177 0.615954 0.035 Uiso 1 1 calc R U . . .
C53B C 0.6568(4) 0.85060(10) 0.69958(15) 0.0366(7) Uani 1 1 d . . . . .
H53B H 0.742173 0.836348 0.714108 0.044 Uiso 1 1 calc R U . . .
C54B C 0.5708(4) 0.87042(10) 0.73701(14) 0.0382(8) Uani 1 1 d . . . . .
H54B H 0.597246 0.869677 0.777147 0.046 Uiso 1 1 calc R U . . .
C55B C 0.4474(4) 0.89109(10) 0.71554(14) 0.0362(7) Uani 1 1 d . . . . .
H55B H 0.388679 0.904534 0.741066 0.043 Uiso 1 1 calc R U . . .
C56B C 0.4080(4) 0.89245(9) 0.65695(13) 0.0294(6) Uani 1 1 d . . . . .
H56B H 0.323108 0.907015 0.642674 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl 0.87330(9) 0.75382(3) 0.67615(4) 0.0441(2) Uani 1 1 d . . . . .
Cl2 Cl 0.6575(4) 0.63692(6) 0.5267(3) 0.0482(8) Uani 0.643(13) 1 d . U P A 1
Cl2' Cl 0.6837(4) 0.64064(14) 0.5576(5) 0.041(2) Uani 0.357(13) 1 d . U P A 2
C1S C 0.9036(11) 0.7118(3) 0.8088(8) 0.094(2) Uani 0.764(4) 1 d D U P B 1
H1S1 H 0.874611 0.725045 0.771432 0.113 Uiso 0.764(4) 1 calc R U P B 1
H1S2 H 0.825072 0.716282 0.834119 0.113 Uiso 0.764(4) 1 calc R U P B 1
Cl1S Cl 1.0677(3) 0.73420(6) 0.84004(11) 0.0950(8) Uani 0.764(4) 1 d D U P B 1
Cl2S Cl 0.92992(19) 0.65799(6) 0.79883(7) 0.0607(5) Uani 0.764(4) 1 d D U P B 1
C2S C 0.917(3) 0.7159(7) 0.815(3) 0.103(3) Uani 0.236(4) 1 d D U P B 2
H2S1 H 0.843834 0.732093 0.791019 0.123 Uiso 0.236(4) 1 calc R U P B 2
H2S2 H 0.914997 0.725221 0.855456 0.123 Uiso 0.236(4) 1 calc R U P B 2
Cl3S Cl 1.0936(10) 0.7235(3) 0.7920(4) 0.118(2) Uani 0.236(4) 1 d D U P B 2
Cl4S Cl 0.8745(16) 0.6620(4) 0.8097(6) 0.149(3) Uani 0.236(4) 1 d D U P B 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'
Cl Cl 0.3639 0.7018 '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
N2A Ru1A N1A 82.61(9) . . ?
N2A Ru1A P1A 92.46(7) . . ?
N1A Ru1A P1A 174.74(7) . . ?
N2A Ru1A S2A 85.30(7) . . ?
N1A Ru1A S2A 84.06(8) . . ?
P1A Ru1A S2A 93.74(3) . . ?
N2A Ru1A S1A 84.97(7) . . ?
N1A Ru1A S1A 83.97(8) . . ?
P1A Ru1A S1A 97.47(3) . . ?
S2A Ru1A S1A 165.44(3) . . ?
N2A Ru1A Cl1A 172.95(7) . . ?
N1A Ru1A Cl1A 91.55(7) . . ?
P1A Ru1A Cl1A 93.49(3) . . ?
S2A Ru1A Cl1A 98.07(3) . . ?
S1A Ru1A Cl1A 90.52(3) . . ?
C21A S1A C11A 101.68(16) . . ?
C21A S1A Ru1A 97.26(10) . . ?
C11A S1A Ru1A 100.31(12) . . ?
C27A S2A C17A 101.06(18) . . ?
C27A S2A Ru1A 99.11(10) . . ?
C17A S2A Ru1A 98.62(14) . . ?
C51A P1A C31A 106.37(14) . . ?
C51A P1A C41A 101.50(14) . . ?
C31A P1A C41A 100.89(13) . . ?
C51A P1A Ru1A 111.36(9) . . ?
C31A P1A Ru1A 114.93(10) . . ?
C41A P1A Ru1A 120.09(10) . . ?
C12A N1A C16A 119.6(3) . . ?
C12A N1A Ru1A 120.0(2) . . ?
C16A N1A Ru1A 119.0(2) . . ?
C26A N2A C22A 119.0(3) . . ?
C26A N2A Ru1A 120.80(19) . . ?
C22A N2A Ru1A 120.00(19) . . ?
C12A C11A S1A 114.7(2) . . ?
C12A C11A H11A 108.6 . . ?
S1A C11A H11A 108.6 . . ?
C12A C11A H11B 108.6 . . ?
S1A C11A H11B 108.6 . . ?
H11A C11A H11B 107.6 . . ?
N1A C12A C13A 120.6(3) . . ?
N1A C12A C11A 118.5(3) . . ?
C13A C12A C11A 120.9(3) . . ?
C14A C13A C12A 119.9(3) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 119.3(3) . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A C16A 119.4(3) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
N1A C16A C15A 121.2(3) . . ?
N1A C16A C17A 117.2(3) . . ?
C15A C16A C17A 121.5(3) . . ?
C16A C17A S2A 113.4(2) . . ?
C16A C17A H17A 108.9 . . ?
S2A C17A H17A 108.9 . . ?
C16A C17A H17B 108.9 . . ?
S2A C17A H17B 108.9 . . ?
H17A C17A H17B 107.7 . . ?
C22A C21A S1A 113.1(2) . . ?
C22A C21A H21A 109.0 . . ?
S1A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
S1A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
N2A C22A C23A 121.2(3) . . ?
N2A C22A C21A 117.6(3) . . ?
C23A C22A C21A 121.0(3) . . ?
C22A C23A C24A 119.6(3) . . ?
C22A C23A H23A 120.2 . . ?
C24A C23A H23A 120.2 . . ?
C25A C24A C23A 119.1(3) . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A H24A 120.4 . . ?
C24A C25A C26A 119.9(3) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
N2A C26A C25A 121.2(3) . . ?
N2A C26A C27A 118.7(3) . . ?
C25A C26A C27A 120.0(3) . . ?
C26A C27A S2A 114.4(2) . . ?
C26A C27A H27A 108.7 . . ?
S2A C27A H27A 108.7 . . ?
C26A C27A H27B 108.7 . . ?
S2A C27A H27B 108.7 . . ?
H27A C27A H27B 107.6 . . ?
C32A C31A C36A 119.4(3) . . ?
C32A C31A P1A 125.5(2) . . ?
C36A C31A P1A 115.0(2) . . ?
C33A C32A C31A 119.8(3) . . ?
C33A C32A H32A 120.1 . . ?
C31A C32A H32A 120.1 . . ?
C32A C33A C34A 120.2(3) . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A H33A 119.9 . . ?
C35A C34A C33A 120.3(3) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C34A C35A C36A 120.0(3) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C31A 120.3(3) . . ?
C35A C36A H36A 119.9 . . ?
C31A C36A H36A 119.9 . . ?
C42A C41A C46A 119.0(3) . . ?
C42A C41A P1A 122.2(2) . . ?
C46A C41A P1A 118.7(2) . . ?
C41A C42A C43A 119.9(3) . . ?
C41A C42A H42A 120.1 . . ?
C43A C42A H42A 120.1 . . ?
C44A C43A C42A 120.7(3) . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A H43A 119.7 . . ?
C43A C44A C45A 120.0(3) . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C46A C45A C44A 119.6(3) . . ?
C46A C45A H45A 120.2 . . ?
C44A C45A H45A 120.2 . . ?
C45A C46A C41A 120.8(3) . . ?
C45A C46A H46A 119.6 . . ?
C41A C46A H46A 119.6 . . ?
C56A C51A C52A 118.2(3) . . ?
C56A C51A P1A 120.6(2) . . ?
C52A C51A P1A 120.5(2) . . ?
C53A C52A C51A 120.2(3) . . ?
C53A C52A H52A 119.9 . . ?
C51A C52A H52A 119.9 . . ?
C54A C53A C52A 120.6(3) . . ?
C54A C53A H53A 119.7 . . ?
C52A C53A H53A 119.7 . . ?
C55A C54A C53A 119.7(3) . . ?
C55A C54A H54A 120.2 . . ?
C53A C54A H54A 120.2 . . ?
C54A C55A C56A 120.4(3) . . ?
C54A C55A H55A 119.8 . . ?
C56A C55A H55A 119.8 . . ?
C55A C56A C51A 120.8(3) . . ?
C55A C56A H56A 119.6 . . ?
C51A C56A H56A 119.6 . . ?
N2B Ru1B N1B 85.67(9) . . ?
N2B Ru1B P1B 93.74(7) . . ?
N1B Ru1B P1B 179.24(7) . . ?
N2B Ru1B S1B 84.97(7) . . ?
N1B Ru1B S1B 84.60(7) . . ?
P1B Ru1B S1B 94.87(3) . . ?
N2B Ru1B S2B 85.54(7) . . ?
N1B Ru1B S2B 84.21(7) . . ?
P1B Ru1B S2B 96.23(3) . . ?
S1B Ru1B S2B 165.83(3) . . ?
N2B Ru1B Cl1B 170.95(7) . . ?
N1B Ru1B Cl1B 85.31(7) . . ?
P1B Ru1B Cl1B 95.29(3) . . ?
S1B Ru1B Cl1B 94.76(3) . . ?
S2B Ru1B Cl1B 92.97(3) . . ?
C21B S1B C11B 102.44(16) . . ?
C21B S1B Ru1B 99.07(10) . . ?
C11B S1B Ru1B 99.43(11) . . ?
C27B S2B C17B 102.57(17) . . ?
C27B S2B Ru1B 98.98(10) . . ?
C17B S2B Ru1B 98.79(12) . . ?
C51B P1B C41B 103.83(14) . . ?
C51B P1B C31B 104.28(13) . . ?
C41B P1B C31B 100.18(12) . . ?
C51B P1B Ru1B 111.17(9) . . ?
C41B P1B Ru1B 116.87(10) . . ?
C31B P1B Ru1B 118.67(10) . . ?
C12B N1B C16B 119.8(3) . . ?
C12B N1B Ru1B 120.0(2) . . ?
C16B N1B Ru1B 120.1(2) . . ?
C26B N2B C22B 118.6(3) . . ?
C26B N2B Ru1B 120.61(19) . . ?
C22B N2B Ru1B 120.6(2) . . ?
C12B C11B S1B 114.9(2) . . ?
C12B C11B H11C 108.6 . . ?
S1B C11B H11C 108.6 . . ?
C12B C11B H11D 108.6 . . ?
S1B C11B H11D 108.6 . . ?
H11C C11B H11D 107.5 . . ?
N1B C12B C13B 121.2(3) . . ?
N1B C12B C11B 118.4(3) . . ?
C13B C12B C11B 120.3(3) . . ?
C14B C13B C12B 119.1(3) . . ?
C14B C13B H13B 120.4 . . ?
C12B C13B H13B 120.4 . . ?
C13B C14B C15B 119.7(3) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C16B C15B C14B 119.2(3) . . ?
C16B C15B H15B 120.4 . . ?
C14B C15B H15B 120.4 . . ?
N1B C16B C15B 120.9(3) . . ?
N1B C16B C17B 117.7(3) . . ?
C15B C16B C17B 121.3(3) . . ?
C16B C17B S2B 114.5(2) . . ?
C16B C17B H17C 108.6 . . ?
S2B C17B H17C 108.6 . . ?
C16B C17B H17D 108.6 . . ?
S2B C17B H17D 108.6 . . ?
H17C C17B H17D 107.6 . . ?
C22B C21B S1B 114.9(2) . . ?
C22B C21B H21C 108.5 . . ?
S1B C21B H21C 108.5 . . ?
C22B C21B H21D 108.5 . . ?
S1B C21B H21D 108.5 . . ?
H21C C21B H21D 107.5 . . ?
N2B C22B C23B 121.7(3) . . ?
N2B C22B C21B 118.3(3) . . ?
C23B C22B C21B 119.9(3) . . ?
C22B C23B C24B 119.5(3) . . ?
C22B C23B H23B 120.2 . . ?
C24B C23B H23B 120.2 . . ?
C23B C24B C25B 119.0(3) . . ?
C23B C24B H24B 120.5 . . ?
C25B C24B H24B 120.5 . . ?
C24B C25B C26B 119.7(3) . . ?
C24B C25B H25B 120.2 . . ?
C26B C25B H25B 120.2 . . ?
N2B C26B C25B 121.3(3) . . ?
N2B C26B C27B 118.6(3) . . ?
C25B C26B C27B 120.0(3) . . ?
C26B C27B S2B 115.6(2) . . ?
C26B C27B H27C 108.4 . . ?
S2B C27B H27C 108.4 . . ?
C26B C27B H27D 108.4 . . ?
S2B C27B H27D 108.4 . . ?
H27C C27B H27D 107.4 . . ?
C36B C31B C32B 119.0(3) . . ?
C36B C31B P1B 119.3(2) . . ?
C32B C31B P1B 121.4(2) . . ?
C33B C32B C31B 120.4(3) . . ?
C33B C32B H32B 119.8 . . ?
C31B C32B H32B 119.8 . . ?
C34B C33B C32B 120.1(3) . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.1(3) . . ?
C33B C34B H34B 119.9 . . ?
C35B C34B H34B 119.9 . . ?
C36B C35B C34B 120.2(3) . . ?
C36B C35B H35B 119.9 . . ?
C34B C35B H35B 119.9 . . ?
C35B C36B C31B 120.2(3) . . ?
C35B C36B H36B 119.9 . . ?
C31B C36B H36B 119.9 . . ?
C46B C41B C42B 118.9(3) . . ?
C46B C41B P1B 122.2(2) . . ?
C42B C41B P1B 118.8(2) . . ?
C43B C42B C41B 120.2(3) . . ?
C43B C42B H42B 119.9 . . ?
C41B C42B H42B 119.9 . . ?
C44B C43B C42B 120.6(3) . . ?
C44B C43B H43B 119.7 . . ?
C42B C43B H43B 119.7 . . ?
C43B C44B C45B 119.6(3) . . ?
C43B C44B H44B 120.2 . . ?
C45B C44B H44B 120.2 . . ?
C44B C45B C46B 120.6(3) . . ?
C44B C45B H45B 119.7 . . ?
C46B C45B H45B 119.7 . . ?
C45B C46B C41B 120.1(3) . . ?
C45B C46B H46B 120.0 . . ?
C41B C46B H46B 120.0 . . ?
C52B C51B C56B 118.2(3) . . ?
C52B C51B P1B 120.0(2) . . ?
C56B C51B P1B 120.8(2) . . ?
C53B C52B C51B 121.3(3) . . ?
C53B C52B H52B 119.4 . . ?
C51B C52B H52B 119.4 . . ?
C52B C53B C54B 119.8(3) . . ?
C52B C53B H53B 120.1 . . ?
C54B C53B H53B 120.1 . . ?
C55B C54B C53B 119.7(3) . . ?
C55B C54B H54B 120.1 . . ?
C53B C54B H54B 120.1 . . ?
C54B C55B C56B 120.6(3) . . ?
C54B C55B H55B 119.7 . . ?
C56B C55B H55B 119.7 . . ?
C55B C56B C51B 120.4(3) . . ?
C55B C56B H56B 119.8 . . ?
C51B C56B H56B 119.8 . . ?
Cl1S C1S Cl2S 109.5(6) . . ?
Cl1S C1S H1S1 109.8 . . ?
Cl2S C1S H1S1 109.8 . . ?
Cl1S C1S H1S2 109.8 . . ?
Cl2S C1S H1S2 109.8 . . ?
H1S1 C1S H1S2 108.2 . . ?
Cl3S C2S Cl4S 108.0(14) . . ?
Cl3S C2S H2S1 110.1 . . ?
Cl4S C2S H2S1 110.1 . . ?
Cl3S C2S H2S2 110.1 . . ?
Cl4S C2S H2S2 110.1 . . ?
H2S1 C2S H2S2 108.4 . . ?
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
Ru1A N2A 2.042(2) . ?
Ru1A N1A 2.122(3) . ?
Ru1A P1A 2.3070(7) . ?
Ru1A S2A 2.3186(8) . ?
Ru1A S1A 2.3228(8) . ?
Ru1A Cl1A 2.4315(7) . ?
S1A C21A 1.817(3) . ?
S1A C11A 1.821(3) . ?
S2A C27A 1.812(3) . ?
S2A C17A 1.818(4) . ?
P1A C51A 1.829(3) . ?
P1A C31A 1.830(3) . ?
P1A C41A 1.835(3) . ?
N1A C12A 1.347(4) . ?
N1A C16A 1.359(4) . ?
N2A C26A 1.353(4) . ?
N2A C22A 1.367(4) . ?
C11A C12A 1.501(5) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.393(5) . ?
C13A C14A 1.373(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.375(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.383(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.497(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C21A C22A 1.497(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.380(4) . ?
C23A C24A 1.383(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.374(5) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.383(4) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.503(4) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C31A C32A 1.397(4) . ?
C31A C36A 1.400(4) . ?
C32A C33A 1.388(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.389(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.381(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.384(4) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41A C42A 1.390(4) . ?
C41A C46A 1.390(4) . ?
C42A C43A 1.396(4) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.367(5) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.391(5) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.388(5) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.399(4) . ?
C51A C52A 1.403(4) . ?
C52A C53A 1.386(5) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.383(5) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.379(5) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.383(4) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
Ru1B N2B 2.058(2) . ?
Ru1B N1B 2.103(2) . ?
Ru1B P1B 2.3082(7) . ?
Ru1B S1B 2.3121(7) . ?
Ru1B S2B 2.3141(7) . ?
Ru1B Cl1B 2.4269(8) . ?
S1B C21B 1.810(3) . ?
S1B C11B 1.819(3) . ?
S2B C27B 1.815(3) . ?
S2B C17B 1.819(3) . ?
P1B C51B 1.830(3) . ?
P1B C41B 1.830(3) . ?
P1B C31B 1.838(3) . ?
N1B C12B 1.350(4) . ?
N1B C16B 1.358(4) . ?
N2B C26B 1.355(4) . ?
N2B C22B 1.360(4) . ?
C11B C12B 1.498(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.387(4) . ?
C13B C14B 1.379(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.386(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.386(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.493(5) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C21B C22B 1.495(5) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.377(5) . ?
C23B C24B 1.377(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.380(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.385(4) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.500(4) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C31B C36B 1.397(4) . ?
C31B C32B 1.402(4) . ?
C32B C33B 1.389(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.384(5) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.390(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.389(4) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41B C46B 1.394(4) . ?
C41B C42B 1.402(4) . ?
C42B C43B 1.386(4) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.378(5) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.387(4) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.388(4) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C52B 1.396(4) . ?
C51B C56B 1.401(4) . ?
C52B C53B 1.383(5) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.394(5) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.378(5) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.388(5) . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C1S Cl1S 1.777(11) . ?
C1S Cl2S 1.783(8) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.788(17) . ?
C2S Cl4S 1.796(16) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
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
C21A S1A C11A C12A -88.1(3) . . . . ?
Ru1A S1A C11A C12A 11.7(3) . . . . ?
C16A N1A C12A C13A 0.3(4) . . . . ?
Ru1A N1A C12A C13A -166.2(2) . . . . ?
C16A N1A C12A C11A -177.7(3) . . . . ?
Ru1A N1A C12A C11A 15.8(4) . . . . ?
S1A C11A C12A N1A -18.5(4) . . . . ?
S1A C11A C12A C13A 163.5(2) . . . . ?
N1A C12A C13A C14A 0.1(5) . . . . ?
C11A C12A C13A C14A 178.1(3) . . . . ?
C12A C13A C14A C15A -0.1(5) . . . . ?
C13A C14A C15A C16A -0.3(5) . . . . ?
C12A N1A C16A C15A -0.7(5) . . . . ?
Ru1A N1A C16A C15A 165.9(2) . . . . ?
C12A N1A C16A C17A 175.9(3) . . . . ?
Ru1A N1A C16A C17A -17.5(4) . . . . ?
C14A C15A C16A N1A 0.7(5) . . . . ?
C14A C15A C16A C17A -175.8(3) . . . . ?
N1A C16A C17A S2A 31.2(4) . . . . ?
C15A C16A C17A S2A -152.2(3) . . . . ?
C27A S2A C17A C16A 74.1(3) . . . . ?
Ru1A S2A C17A C16A -27.0(3) . . . . ?
C11A S1A C21A C22A 75.1(3) . . . . ?
Ru1A S1A C21A C22A -27.0(2) . . . . ?
C26A N2A C22A C23A 0.1(4) . . . . ?
Ru1A N2A C22A C23A 175.0(2) . . . . ?
C26A N2A C22A C21A 174.9(3) . . . . ?
Ru1A N2A C22A C21A -10.2(4) . . . . ?
S1A C21A C22A N2A 27.0(4) . . . . ?
S1A C21A C22A C23A -158.3(3) . . . . ?
N2A C22A C23A C24A -0.7(5) . . . . ?
C21A C22A C23A C24A -175.3(3) . . . . ?
C22A C23A C24A C25A 0.4(5) . . . . ?
C23A C24A C25A C26A 0.4(5) . . . . ?
C22A N2A C26A C25A 0.7(4) . . . . ?
Ru1A N2A C26A C25A -174.2(2) . . . . ?
C22A N2A C26A C27A -175.1(3) . . . . ?
Ru1A N2A C26A C27A 10.0(4) . . . . ?
C24A C25A C26A N2A -1.0(5) . . . . ?
C24A C25A C26A C27A 174.8(3) . . . . ?
N2A C26A C27A S2A -15.2(4) . . . . ?
C25A C26A C27A S2A 168.9(2) . . . . ?
C17A S2A C27A C26A -88.7(3) . . . . ?
Ru1A S2A C27A C26A 12.0(2) . . . . ?
C51A P1A C31A C32A 5.7(3) . . . . ?
C41A P1A C31A C32A -99.9(3) . . . . ?
Ru1A P1A C31A C32A 129.4(2) . . . . ?
C51A P1A C31A C36A -176.4(2) . . . . ?
C41A P1A C31A C36A 78.0(2) . . . . ?
Ru1A P1A C31A C36A -52.7(2) . . . . ?
C36A C31A C32A C33A 0.9(4) . . . . ?
P1A C31A C32A C33A 178.7(2) . . . . ?
C31A C32A C33A C34A -1.8(5) . . . . ?
C32A C33A C34A C35A 1.2(5) . . . . ?
C33A C34A C35A C36A 0.3(5) . . . . ?
C34A C35A C36A C31A -1.2(5) . . . . ?
C32A C31A C36A C35A 0.6(5) . . . . ?
P1A C31A C36A C35A -177.4(2) . . . . ?
C51A P1A C41A C42A 110.4(3) . . . . ?
C31A P1A C41A C42A -140.2(3) . . . . ?
Ru1A P1A C41A C42A -12.8(3) . . . . ?
C51A P1A C41A C46A -67.0(3) . . . . ?
C31A P1A C41A C46A 42.4(3) . . . . ?
Ru1A P1A C41A C46A 169.8(2) . . . . ?
C46A C41A C42A C43A 0.0(5) . . . . ?
P1A C41A C42A C43A -177.5(2) . . . . ?
C41A C42A C43A C44A 0.0(5) . . . . ?
C42A C43A C44A C45A -0.1(5) . . . . ?
C43A C44A C45A C46A 0.4(5) . . . . ?
C44A C45A C46A C41A -0.4(5) . . . . ?
C42A C41A C46A C45A 0.3(5) . . . . ?
P1A C41A C46A C45A 177.8(2) . . . . ?
C31A P1A C51A C56A 56.5(3) . . . . ?
C41A P1A C51A C56A 161.6(2) . . . . ?
Ru1A P1A C51A C56A -69.4(2) . . . . ?
C31A P1A C51A C52A -133.0(2) . . . . ?
C41A P1A C51A C52A -27.9(3) . . . . ?
Ru1A P1A C51A C52A 101.1(2) . . . . ?
C56A C51A C52A C53A 0.6(5) . . . . ?
P1A C51A C52A C53A -170.2(3) . . . . ?
C51A C52A C53A C54A 1.3(5) . . . . ?
C52A C53A C54A C55A -2.0(5) . . . . ?
C53A C54A C55A C56A 0.7(5) . . . . ?
C54A C55A C56A C51A 1.2(5) . . . . ?
C52A C51A C56A C55A -1.8(4) . . . . ?
P1A C51A C56A C55A 168.9(2) . . . . ?
C21B S1B C11B C12B -85.5(3) . . . . ?
Ru1B S1B C11B C12B 16.1(3) . . . . ?
C16B N1B C12B C13B 3.4(5) . . . . ?
Ru1B N1B C12B C13B -173.6(3) . . . . ?
C16B N1B C12B C11B -173.0(3) . . . . ?
Ru1B N1B C12B C11B 9.9(4) . . . . ?
S1B C11B C12B N1B -18.3(4) . . . . ?
S1B C11B C12B C13B 165.3(3) . . . . ?
N1B C12B C13B C14B -2.6(5) . . . . ?
C11B C12B C13B C14B 173.8(3) . . . . ?
C12B C13B C14B C15B 0.7(6) . . . . ?
C13B C14B C15B C16B 0.3(6) . . . . ?
C12B N1B C16B C15B -2.4(5) . . . . ?
Ru1B N1B C16B C15B 174.7(2) . . . . ?
C12B N1B C16B C17B 173.7(3) . . . . ?
Ru1B N1B C16B C17B -9.2(4) . . . . ?
C14B C15B C16B N1B 0.5(5) . . . . ?
C14B C15B C16B C17B -175.4(3) . . . . ?
N1B C16B C17B S2B 22.5(4) . . . . ?
C15B C16B C17B S2B -161.4(3) . . . . ?
C27B S2B C17B C16B 79.0(3) . . . . ?
Ru1B S2B C17B C16B -22.4(3) . . . . ?
C11B S1B C21B C22B 86.7(2) . . . . ?
Ru1B S1B C21B C22B -15.2(2) . . . . ?
C26B N2B C22B C23B 1.0(4) . . . . ?
Ru1B N2B C22B C23B 176.7(2) . . . . ?
C26B N2B C22B C21B 179.3(3) . . . . ?
Ru1B N2B C22B C21B -5.0(4) . . . . ?
S1B C21B C22B N2B 14.6(4) . . . . ?
S1B C21B C22B C23B -167.1(3) . . . . ?
N2B C22B C23B C24B 1.6(5) . . . . ?
C21B C22B C23B C24B -176.7(3) . . . . ?
C22B C23B C24B C25B -2.3(5) . . . . ?
C23B C24B C25B C26B 0.5(5) . . . . ?
C22B N2B C26B C25B -2.9(4) . . . . ?
Ru1B N2B C26B C25B -178.6(2) . . . . ?
C22B N2B C26B C27B 179.0(3) . . . . ?
Ru1B N2B C26B C27B 3.3(4) . . . . ?
C24B C25B C26B N2B 2.2(5) . . . . ?
C24B C25B C26B C27B -179.8(3) . . . . ?
N2B C26B C27B S2B -8.1(4) . . . . ?
C25B C26B C27B S2B 173.7(2) . . . . ?
C17B S2B C27B C26B -93.2(2) . . . . ?
Ru1B S2B C27B C26B 8.0(2) . . . . ?
C51B P1B C31B C36B -147.6(2) . . . . ?
C41B P1B C31B C36B 105.1(2) . . . . ?
Ru1B P1B C31B C36B -23.3(3) . . . . ?
C51B P1B C31B C32B 37.6(3) . . . . ?
C41B P1B C31B C32B -69.7(3) . . . . ?
Ru1B P1B C31B C32B 161.91(19) . . . . ?
C36B C31B C32B C33B 0.4(4) . . . . ?
P1B C31B C32B C33B 175.2(2) . . . . ?
C31B C32B C33B C34B 0.1(4) . . . . ?
C32B C33B C34B C35B -0.6(4) . . . . ?
C33B C34B C35B C36B 0.6(4) . . . . ?
C34B C35B C36B C31B -0.1(4) . . . . ?
C32B C31B C36B C35B -0.4(4) . . . . ?
P1B C31B C36B C35B -175.3(2) . . . . ?
C51B P1B C41B C46B -31.9(3) . . . . ?
C31B P1B C41B C46B 75.7(3) . . . . ?
Ru1B P1B C41B C46B -154.7(2) . . . . ?
C51B P1B C41B C42B 151.4(2) . . . . ?
C31B P1B C41B C42B -101.0(2) . . . . ?
Ru1B P1B C41B C42B 28.6(3) . . . . ?
C46B C41B C42B C43B 2.1(4) . . . . ?
P1B C41B C42B C43B 179.0(2) . . . . ?
C41B C42B C43B C44B -0.9(5) . . . . ?
C42B C43B C44B C45B -0.4(5) . . . . ?
C43B C44B C45B C46B 0.5(5) . . . . ?
C44B C45B C46B C41B 0.8(4) . . . . ?
C42B C41B C46B C45B -2.1(4) . . . . ?
P1B C41B C46B C45B -178.8(2) . . . . ?
C41B P1B C51B C52B -46.8(3) . . . . ?
C31B P1B C51B C52B -151.3(2) . . . . ?
Ru1B P1B C51B C52B 79.7(2) . . . . ?
C41B P1B C51B C56B 144.9(2) . . . . ?
C31B P1B C51B C56B 40.4(3) . . . . ?
Ru1B P1B C51B C56B -88.6(2) . . . . ?
C56B C51B C52B C53B 0.4(4) . . . . ?
P1B C51B C52B C53B -168.2(2) . . . . ?
C51B C52B C53B C54B 0.0(5) . . . . ?
C52B C53B C54B C55B -0.1(5) . . . . ?
C53B C54B C55B C56B -0.2(5) . . . . ?
C54B C55B C56B C51B 0.6(5) . . . . ?
C52B C51B C56B C55B -0.7(4) . . . . ?
P1B C51B C56B C55B 167.9(2) . . . . ?
