#------------------------------------------------------------------------------
#$Date: 2022-09-06 01:54:22 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711163.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_7711163
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 H18 N4 Ru S2, C7 H8'
_chemical_formula_sum            'C25 H26 N4 Ru S2'
_chemical_formula_weight         547.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 104.0386(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.10525(5)
_cell_length_b                   15.03284(6)
_cell_length_c                   23.47074(8)
_cell_measurement_reflns_used    88748
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      79.5880
_cell_measurement_theta_min      3.2220
_cell_volume                     4828.14(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      98(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  0.0608
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            108602
_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         71.100
_diffrn_reflns_theta_min         3.230
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.025
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
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            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
_exptl_crystal_recrystallization_method
'by cooling a saturated toluene solution at -20 °C'
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     766
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0656P)²+3.8819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9076
_reflns_number_total             9360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02321k2.cif
_cod_data_source_block           jk675
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711163
_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   0.446
_shelx_estimated_absorpt_t_max   0.844
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.40864(2) 0.43279(2) 0.66290(2) 0.01348(7) Uani 1 1 d . . . . .
S1A S 0.51372(4) 0.48373(3) 0.60641(2) 0.01709(11) Uani 1 1 d . . . . .
S2A S 0.34283(4) 0.36112(3) 0.73242(2) 0.01855(11) Uani 1 1 d . . . . .
N1A N 0.52613(13) 0.45551(12) 0.73163(8) 0.0157(3) Uani 1 1 d . . . . .
N2A N 0.46929(12) 0.31153(11) 0.65471(7) 0.0148(3) Uani 1 1 d . . . . .
N3A N 0.28468(13) 0.40327(13) 0.59980(8) 0.0202(4) Uani 1 1 d . . . . .
N4A N 0.35831(12) 0.55748(12) 0.67455(8) 0.0181(4) Uani 1 1 d . . . . .
C11A C 0.59395(15) 0.54688(14) 0.66676(10) 0.0192(4) Uani 1 1 d . . . . .
H11A H 0.659015 0.554014 0.658370 0.023 Uiso 1 1 calc R U . . .
H11B H 0.566149 0.606955 0.668698 0.023 Uiso 1 1 calc R U . . .
C12A C 0.60563(15) 0.50165(13) 0.72507(9) 0.0166(4) Uani 1 1 d . . . . .
C13A C 0.68826(15) 0.51175(15) 0.76963(10) 0.0204(4) Uani 1 1 d . . . . .
H13A H 0.743991 0.541860 0.763247 0.024 Uiso 1 1 calc R U . . .
C14A C 0.68798(16) 0.47612(15) 0.82514(10) 0.0227(5) Uani 1 1 d . . . . .
H14A H 0.743867 0.482765 0.856924 0.027 Uiso 1 1 calc R U . . .
C15A C 0.60808(18) 0.43231(15) 0.83337(10) 0.0223(5) Uani 1 1 d . . . . .
H15A H 0.607857 0.410400 0.871303 0.027 Uiso 1 1 calc R U . . .
C16A C 0.52434(16) 0.41870(14) 0.78576(9) 0.0183(4) Uani 1 1 d . . . . .
C17A C 0.44183(17) 0.37330(15) 0.79200(10) 0.0220(4) Uani 1 1 d D . . . .
C21A C 0.57454(16) 0.38444(15) 0.60301(9) 0.0184(4) Uani 1 1 d D . . . .
C22A C 0.54730(14) 0.30823(14) 0.62792(9) 0.0161(4) Uani 1 1 d . . . . .
C23A C 0.59527(15) 0.22403(15) 0.62727(9) 0.0200(4) Uani 1 1 d . . . . .
H23A H 0.646028 0.218552 0.607284 0.024 Uiso 1 1 calc R U . . .
C24A C 0.56869(16) 0.15195(15) 0.65503(10) 0.0223(4) Uani 1 1 d . . . . .
H24A H 0.602312 0.097147 0.655236 0.027 Uiso 1 1 calc R U . . .
C25A C 0.49141(16) 0.15827(15) 0.68350(10) 0.0207(4) Uani 1 1 d . . . . .
H25A H 0.473354 0.108913 0.703852 0.025 Uiso 1 1 calc R U . . .
C26A C 0.44341(15) 0.23797(14) 0.68077(9) 0.0173(4) Uani 1 1 d . . . . .
C27A C 0.35408(16) 0.24843(14) 0.70431(10) 0.0207(4) Uani 1 1 d . . . . .
H27A H 0.356899 0.204911 0.736340 0.025 Uiso 1 1 calc R U . . .
H27B H 0.295313 0.234994 0.672695 0.025 Uiso 1 1 calc R U . . .
C31A C 0.21062(16) 0.38315(15) 0.57056(10) 0.0217(5) Uani 1 1 d . . . . .
C32A C 0.11421(17) 0.35892(19) 0.53456(11) 0.0316(5) Uani 1 1 d . . . . .
H32A H 0.121507 0.328940 0.498792 0.047 Uiso 1 1 calc R U . . .
H32B H 0.074682 0.412752 0.523936 0.047 Uiso 1 1 calc R U . . .
H32C H 0.081836 0.318844 0.556823 0.047 Uiso 1 1 calc R U . . .
C41A C 0.33829(16) 0.62865(15) 0.68356(10) 0.0198(5) Uani 1 1 d . . . . .
C42A C 0.31234(18) 0.71928(16) 0.69550(12) 0.0299(5) Uani 1 1 d . . . . .
H42A H 0.320886 0.758468 0.663754 0.045 Uiso 1 1 calc R U . . .
H42B H 0.354663 0.739369 0.732800 0.045 Uiso 1 1 calc R U . . .
H42C H 0.244010 0.721017 0.697987 0.045 Uiso 1 1 calc R U . . .
Ru1B Ru 0.90829(2) 0.62010(2) 0.65911(2) 0.01381(7) Uani 1 1 d . . . . .
S1B S 1.02070(4) 0.56802(3) 0.60809(2) 0.01710(11) Uani 1 1 d . . . . .
S2B S 0.83301(4) 0.69512(3) 0.72300(2) 0.01876(11) Uani 1 1 d . . . . .
N1B N 1.02184(13) 0.60527(12) 0.73125(8) 0.0164(3) Uani 1 1 d . . . . .
N2B N 0.96514(12) 0.74242(12) 0.64807(8) 0.0165(3) Uani 1 1 d . . . . .
N3B N 0.78817(13) 0.63883(13) 0.59071(8) 0.0197(4) Uani 1 1 d . . . . .
N4B N 0.86096(12) 0.49633(12) 0.67532(8) 0.0171(4) Uani 1 1 d . . . . .
C11B C 1.09986(15) 0.51182(14) 0.67222(9) 0.0188(4) Uani 1 1 d . . . . .
H11C H 1.074724 0.451004 0.675428 0.023 Uiso 1 1 calc R U . . .
H11D H 1.166641 0.506435 0.666094 0.023 Uiso 1 1 calc R U . . .
C12B C 1.10458(15) 0.56097(13) 0.72856(9) 0.0166(4) Uani 1 1 d . . . . .
C13B C 1.18524(15) 0.55672(15) 0.77512(10) 0.0198(4) Uani 1 1 d . . . . .
H13B H 1.243646 0.528369 0.771429 0.024 Uiso 1 1 calc R U . . .
C14B C 1.17831(16) 0.59600(15) 0.82870(10) 0.0224(4) Uani 1 1 d . . . . .
H14B H 1.232350 0.593304 0.861931 0.027 Uiso 1 1 calc R U . . .
C15B C 1.09490(16) 0.63750(16) 0.83290(10) 0.0214(5) Uani 1 1 d . . . . .
H15B H 1.090554 0.662055 0.869473 0.026 Uiso 1 1 calc R U . . .
C16B C 1.01369(16) 0.64488(14) 0.78338(9) 0.0180(4) Uani 1 1 d . . . . .
C17B C 0.92775(17) 0.68831(15) 0.78551(9) 0.0223(4) Uani 1 1 d D . . . .
C21B C 1.07633(15) 0.66903(15) 0.60113(9) 0.0197(4) Uani 1 1 d D . . . .
C22B C 1.04411(15) 0.74623(15) 0.62265(9) 0.0182(4) Uani 1 1 d . . . . .
C23B C 1.08845(16) 0.83158(16) 0.61965(10) 0.0232(5) Uani 1 1 d . . . . .
H23B H 1.139623 0.837251 0.600001 0.028 Uiso 1 1 calc R U . . .
C24B C 1.05790(16) 0.90440(16) 0.64468(12) 0.0269(5) Uani 1 1 d . . . . .
H24B H 1.089279 0.960051 0.643508 0.032 Uiso 1 1 calc R U . . .
C25B C 0.97992(16) 0.89769(15) 0.67234(11) 0.0236(5) Uani 1 1 d . . . . .
H25B H 0.959452 0.947560 0.691176 0.028 Uiso 1 1 calc R U . . .
C26B C 0.93454(16) 0.81666(14) 0.67115(10) 0.0187(4) Uani 1 1 d . . . . .
C27B C 0.84343(16) 0.80602(15) 0.69234(10) 0.0219(4) Uani 1 1 d . . . . .
H27C H 0.786032 0.816682 0.659223 0.026 Uiso 1 1 calc R U . . .
H27D H 0.842726 0.851395 0.722812 0.026 Uiso 1 1 calc R U . . .
C31B C 0.71558(16) 0.65068(16) 0.55752(10) 0.0220(4) Uani 1 1 d . . . . .
C32B C 0.62061(18) 0.6637(2) 0.51662(11) 0.0375(6) Uani 1 1 d . . . . .
H32D H 0.628763 0.664950 0.476331 0.056 Uiso 1 1 calc R U . . .
H32E H 0.592386 0.720171 0.525326 0.056 Uiso 1 1 calc R U . . .
H32F H 0.576905 0.614715 0.520729 0.056 Uiso 1 1 calc R U . . .
C41B C 0.84014(16) 0.42781(15) 0.68917(10) 0.0203(5) Uani 1 1 d . . . . .
C42B C 0.81253(18) 0.34119(16) 0.70801(12) 0.0291(5) Uani 1 1 d . . . . .
H42D H 0.822186 0.295498 0.680169 0.044 Uiso 1 1 calc R U . . .
H42E H 0.743644 0.342375 0.709349 0.044 Uiso 1 1 calc R U . . .
H42F H 0.853219 0.327482 0.747160 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2087(3) 0.57793(19) 0.48776(13) 0.0435(7) Uani 1 1 d D . . . .
H11E H 0.150671 0.570651 0.503340 0.065 Uiso 1 1 calc R U . . .
H11F H 0.259874 0.536891 0.507946 0.065 Uiso 1 1 calc R U . . .
H11G H 0.191728 0.564915 0.445587 0.065 Uiso 1 1 calc R U . . .
C12 C 0.24510(19) 0.67186(16) 0.49758(10) 0.0291(5) Uani 1 1 d D . . . .
C13 C 0.3404(2) 0.68995(19) 0.52785(11) 0.0339(6) Uani 1 1 d D . . . .
H13 H 0.382918 0.642209 0.543471 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3746(2) 0.7768(2) 0.53566(12) 0.0382(6) Uani 1 1 d D . . . .
H14 H 0.440483 0.787760 0.556001 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3134(2) 0.84758(18) 0.51398(11) 0.0357(6) Uani 1 1 d D . . . .
H15 H 0.336769 0.907007 0.519248 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2181(2) 0.83029(18) 0.48470(11) 0.0356(6) Uani 1 1 d D . . . .
H16 H 0.175178 0.878228 0.470092 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1842(2) 0.74315(18) 0.47634(11) 0.0334(6) Uani 1 1 d D . . . .
H17 H 0.118396 0.732304 0.455819 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1703(8) 0.1106(11) 0.5281(5) 0.071(3) Uani 0.552(3) 1 d D U P A 1
H21C H 0.129326 0.157314 0.505365 0.106 Uiso 0.552(3) 1 calc R U P A 1
H21D H 0.191827 0.129139 0.569209 0.106 Uiso 0.552(3) 1 calc R U P A 1
H21E H 0.132536 0.055446 0.525546 0.106 Uiso 0.552(3) 1 calc R U P A 1
C22 C 0.2591(5) 0.0952(3) 0.5033(2) 0.0416(12) Uani 0.552(3) 1 d D U P A 1
C23 C 0.2445(7) 0.0740(8) 0.4442(4) 0.040(2) Uani 0.552(3) 1 d D U P A 1
H23 H 0.180315 0.067503 0.419993 0.048 Uiso 0.552(3) 1 calc R U P A 1
C24 C 0.3266(5) 0.0625(4) 0.4212(2) 0.0389(12) Uani 0.552(3) 1 d D U P A 1
H24 H 0.317177 0.053269 0.380141 0.047 Uiso 0.552(3) 1 calc R U P A 1
C25 C 0.4209(5) 0.0640(4) 0.4562(2) 0.0459(14) Uani 0.552(3) 1 d D U P A 1
H25 H 0.475244 0.052351 0.440083 0.055 Uiso 0.552(3) 1 calc R U P A 1
C26 C 0.4339(5) 0.0831(4) 0.5156(2) 0.0505(14) Uani 0.552(3) 1 d D U P A 1
H26 H 0.498088 0.085687 0.540367 0.061 Uiso 0.552(3) 1 calc R U P A 1
C27 C 0.3528(7) 0.0986(5) 0.5393(3) 0.0464(17) Uani 0.552(3) 1 d D U P A 1
H27 H 0.362178 0.111370 0.579960 0.056 Uiso 0.552(3) 1 calc R U P A 1
C31 C 0.1134(14) 0.0995(15) 0.5379(9) 0.082(4) Uani 0.294(3) 1 d D U P B 2
H31A H 0.055297 0.108907 0.505763 0.123 Uiso 0.294(3) 1 calc R U P B 2
H31B H 0.118339 0.147468 0.566801 0.123 Uiso 0.294(3) 1 calc R U P B 2
H31C H 0.108037 0.042255 0.556824 0.123 Uiso 0.294(3) 1 calc R U P B 2
C32 C 0.2045(12) 0.0995(10) 0.5135(5) 0.049(3) Uani 0.294(3) 1 d D U P B 2
C33 C 0.1947(11) 0.0761(10) 0.4566(5) 0.048(3) Uani 0.294(3) 1 d D U P B 2
H33 H 0.132128 0.062097 0.432394 0.058 Uiso 0.294(3) 1 calc R U P B 2
C34 C 0.2770(12) 0.0727(13) 0.4342(7) 0.048(3) Uani 0.294(3) 1 d D U P B 2
H34 H 0.269368 0.056812 0.394125 0.058 Uiso 0.294(3) 1 calc R U P B 2
C35 C 0.3690(11) 0.0914(9) 0.4674(5) 0.053(2) Uani 0.294(3) 1 d D U P B 2
H35 H 0.424565 0.089538 0.451276 0.064 Uiso 0.294(3) 1 calc R U P B 2
C36 C 0.3770(12) 0.1131(11) 0.5255(6) 0.052(3) Uani 0.294(3) 1 d D U P B 2
H36 H 0.439821 0.124969 0.550096 0.062 Uiso 0.294(3) 1 calc R U P B 2
C37 C 0.2943(11) 0.1182(8) 0.5497(5) 0.051(3) Uani 0.294(3) 1 d D U P B 2
H37 H 0.300864 0.134028 0.589656 0.061 Uiso 0.294(3) 1 calc R U P B 2
C41 C 0.072(2) 0.102(3) 0.5435(16) 0.082(6) Uani 0.154(3) 1 d D U P C 3
H41A H 0.022682 0.129680 0.511761 0.123 Uiso 0.154(3) 1 calc R U P C 3
H41B H 0.080849 0.138115 0.579146 0.123 Uiso 0.154(3) 1 calc R U P C 3
H41C H 0.050751 0.042144 0.551036 0.123 Uiso 0.154(3) 1 calc R U P C 3
C42 C 0.168(2) 0.096(4) 0.5255(13) 0.052(4) Uani 0.154(3) 1 d D U P C 3
C43 C 0.1650(17) 0.083(2) 0.4672(10) 0.053(4) Uani 0.154(3) 1 d D U P C 3
H43 H 0.104368 0.070949 0.440302 0.063 Uiso 0.154(3) 1 calc R U P C 3
C44 C 0.2500(19) 0.089(3) 0.4472(12) 0.048(4) Uani 0.154(3) 1 d D U P C 3
H44 H 0.245924 0.079372 0.406697 0.058 Uiso 0.154(3) 1 calc R U P C 3
C45 C 0.3404(17) 0.1071(17) 0.4843(10) 0.051(3) Uani 0.154(3) 1 d D U P C 3
H45 H 0.399285 0.102497 0.471633 0.062 Uiso 0.154(3) 1 calc R U P C 3
C46 C 0.3398(18) 0.1326(19) 0.5406(10) 0.053(4) Uani 0.154(3) 1 d D U P C 3
H46 H 0.398988 0.150976 0.566755 0.063 Uiso 0.154(3) 1 calc R U P C 3
C47 C 0.2530(17) 0.1318(17) 0.5599(10) 0.055(4) Uani 0.154(3) 1 d D U P C 3
H47 H 0.252805 0.156056 0.597285 0.066 Uiso 0.154(3) 1 calc R U P C 3
H17A H 0.437(2) 0.3499(18) 0.8292(9) 0.025(7) Uiso 1 1 d D . . . .
H21A H 0.6228(17) 0.3857(19) 0.5805(11) 0.024(7) Uiso 1 1 d D . . . .
H17B H 0.920(2) 0.7136(18) 0.8216(9) 0.026(7) Uiso 1 1 d D . . . .
H21B H 1.1286(17) 0.668(2) 0.5816(12) 0.032(8) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
N1A Ru1A N2A 86.87(7) . . ?
N1A Ru1A N4A 89.00(7) . . ?
N2A Ru1A N4A 175.59(7) . . ?
N1A Ru1A N3A 174.25(7) . . ?
N2A Ru1A N3A 92.42(7) . . ?
N4A Ru1A N3A 91.84(7) . . ?
N1A Ru1A S2A 84.77(5) . . ?
N2A Ru1A S2A 84.28(5) . . ?
N4A Ru1A S2A 96.90(5) . . ?
N3A Ru1A S2A 89.48(5) . . ?
N1A Ru1A S1A 83.61(5) . . ?
N2A Ru1A S1A 84.35(5) . . ?
N4A Ru1A S1A 93.66(5) . . ?
N3A Ru1A S1A 102.00(5) . . ?
S2A Ru1A S1A 164.148(19) . . ?
C21A S1A C11A 105.07(10) . . ?
C21A S1A Ru1A 97.62(8) . . ?
C11A S1A Ru1A 95.05(7) . . ?
C17A S2A C27A 105.35(11) . . ?
C17A S2A Ru1A 97.86(8) . . ?
C27A S2A Ru1A 95.23(7) . . ?
C12A N1A C16A 120.31(18) . . ?
C12A N1A Ru1A 122.01(14) . . ?
C16A N1A Ru1A 117.63(14) . . ?
C26A N2A C22A 120.18(17) . . ?
C26A N2A Ru1A 121.37(14) . . ?
C22A N2A Ru1A 117.94(14) . . ?
C31A N3A Ru1A 171.01(18) . . ?
C41A N4A Ru1A 174.12(18) . . ?
C12A C11A S1A 112.19(14) . . ?
C12A C11A H11A 109.2 . . ?
S1A C11A H11A 109.2 . . ?
C12A C11A H11B 109.2 . . ?
S1A C11A H11B 109.2 . . ?
H11A C11A H11B 107.9 . . ?
N1A C12A C13A 122.8(2) . . ?
N1A C12A C11A 115.05(18) . . ?
C13A C12A C11A 121.99(19) . . ?
C12A C13A C14A 118.0(2) . . ?
C12A C13A H13A 121.0 . . ?
C14A C13A H13A 121.0 . . ?
C15A C14A C13A 120.3(2) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C14A C15A C16A 121.0(2) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
C17A C16A N1A 119.6(2) . . ?
C17A C16A C15A 122.9(2) . . ?
N1A C16A C15A 117.5(2) . . ?
C16A C17A S2A 120.01(17) . . ?
C16A C17A H17A 121.2(17) . . ?
S2A C17A H17A 118.7(17) . . ?
C22A C21A S1A 120.19(16) . . ?
C22A C21A H21A 123.9(17) . . ?
S1A C21A H21A 115.7(17) . . ?
C21A C22A N2A 119.47(19) . . ?
C21A C22A C23A 123.06(19) . . ?
N2A C22A C23A 117.47(19) . . ?
C24A C23A C22A 120.7(2) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C23A C24A C25A 120.4(2) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C26A C25A C24A 117.8(2) . . ?
C26A C25A H25A 121.1 . . ?
C24A C25A H25A 121.1 . . ?
N2A C26A C25A 123.39(19) . . ?
N2A C26A C27A 114.98(18) . . ?
C25A C26A C27A 121.6(2) . . ?
C26A C27A S2A 112.43(15) . . ?
C26A C27A H27A 109.1 . . ?
S2A C27A H27A 109.1 . . ?
C26A C27A H27B 109.1 . . ?
S2A C27A H27B 109.1 . . ?
H27A C27A H27B 107.8 . . ?
N3A C31A C32A 178.0(3) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N4A C41A C42A 179.5(3) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
N1B Ru1B N4B 88.40(7) . . ?
N1B Ru1B N2B 87.16(7) . . ?
N4B Ru1B N2B 175.54(7) . . ?
N1B Ru1B N3B 175.70(7) . . ?
N4B Ru1B N3B 91.46(7) . . ?
N2B Ru1B N3B 92.99(7) . . ?
N1B Ru1B S2B 84.68(5) . . ?
N4B Ru1B S2B 95.77(5) . . ?
N2B Ru1B S2B 84.28(5) . . ?
N3B Ru1B S2B 91.06(5) . . ?
N1B Ru1B S1B 83.98(5) . . ?
N4B Ru1B S1B 94.76(5) . . ?
N2B Ru1B S1B 84.32(5) . . ?
N3B Ru1B S1B 100.30(5) . . ?
S2B Ru1B S1B 164.284(19) . . ?
C21B S1B C11B 106.22(10) . . ?
C21B S1B Ru1B 97.66(7) . . ?
C11B S1B Ru1B 94.98(7) . . ?
C17B S2B C27B 105.49(11) . . ?
C17B S2B Ru1B 97.95(8) . . ?
C27B S2B Ru1B 95.45(7) . . ?
C12B N1B C16B 120.41(18) . . ?
C12B N1B Ru1B 121.68(14) . . ?
C16B N1B Ru1B 117.87(14) . . ?
C26B N2B C22B 120.31(18) . . ?
C26B N2B Ru1B 121.08(14) . . ?
C22B N2B Ru1B 118.15(14) . . ?
C31B N3B Ru1B 172.11(18) . . ?
C41B N4B Ru1B 173.90(18) . . ?
C12B C11B S1B 112.42(14) . . ?
C12B C11B H11C 109.1 . . ?
S1B C11B H11C 109.1 . . ?
C12B C11B H11D 109.1 . . ?
S1B C11B H11D 109.1 . . ?
H11C C11B H11D 107.9 . . ?
N1B C12B C13B 122.7(2) . . ?
N1B C12B C11B 115.27(18) . . ?
C13B C12B C11B 121.90(19) . . ?
C12B C13B C14B 117.7(2) . . ?
C12B C13B H13B 121.1 . . ?
C14B C13B H13B 121.1 . . ?
C15B C14B C13B 120.3(2) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 121.1(2) . . ?
C14B C15B H15B 119.4 . . ?
C16B C15B H15B 119.4 . . ?
C17B C16B N1B 119.50(19) . . ?
C17B C16B C15B 122.9(2) . . ?
N1B C16B C15B 117.6(2) . . ?
C16B C17B S2B 119.90(17) . . ?
C16B C17B H17B 120.7(17) . . ?
S2B C17B H17B 119.4(17) . . ?
C22B C21B S1B 120.20(16) . . ?
C22B C21B H21B 123.4(19) . . ?
S1B C21B H21B 116.4(19) . . ?
C21B C22B N2B 119.40(19) . . ?
C21B C22B C23B 123.04(19) . . ?
N2B C22B C23B 117.6(2) . . ?
C24B C23B C22B 120.7(2) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C23B C24B C25B 120.4(2) . . ?
C23B C24B H24B 119.8 . . ?
C25B C24B H24B 119.8 . . ?
C26B C25B C24B 117.8(2) . . ?
C26B C25B H25B 121.1 . . ?
C24B C25B H25B 121.1 . . ?
N2B C26B C25B 123.1(2) . . ?
N2B C26B C27B 115.31(19) . . ?
C25B C26B C27B 121.5(2) . . ?
C26B C27B S2B 112.62(15) . . ?
C26B C27B H27C 109.1 . . ?
S2B C27B H27C 109.1 . . ?
C26B C27B H27D 109.1 . . ?
S2B C27B H27D 109.1 . . ?
H27C C27B H27D 107.8 . . ?
N3B C31B C32B 177.6(3) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N4B C41B C42B 178.6(3) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C12 C11 H11E 109.5 . . ?
C12 C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C12 C11 H11G 109.5 . . ?
H11E C11 H11G 109.5 . . ?
H11F C11 H11G 109.5 . . ?
C13 C12 C17 118.1(2) . . ?
C13 C12 C11 121.1(2) . . ?
C17 C12 C11 120.8(3) . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.9(2) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C22 C21 H21C 109.5 . . ?
C22 C21 H21D 109.5 . . ?
H21C C21 H21D 109.5 . . ?
C22 C21 H21E 109.5 . . ?
H21C C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C27 C22 C23 120.5(7) . . ?
C27 C22 C21 120.8(7) . . ?
C23 C22 C21 118.7(8) . . ?
C22 C23 C24 118.5(8) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 122.2(6) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.3(7) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C27 120.5(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 119.9(6) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.4(13) . . ?
C33 C32 C31 118.3(13) . . ?
C37 C32 C31 120.2(13) . . ?
C32 C33 C34 119.2(12) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 122.7(13) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C36 116.7(14) . . ?
C34 C35 H35 121.6 . . ?
C36 C35 H35 121.6 . . ?
C35 C36 C37 122.1(13) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C32 C37 C36 117.8(12) . . ?
C32 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 117.0(18) . . ?
C43 C42 C41 118(2) . . ?
C47 C42 C41 122(2) . . ?
C42 C43 C44 120.3(18) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 122.5(19) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C46 C45 C44 116.0(18) . . ?
C46 C45 H45 122.0 . . ?
C44 C45 H45 122.0 . . ?
C45 C46 C47 121.1(17) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C42 C47 C46 120.9(17) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
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 N1A 2.0416(18) . ?
Ru1A N2A 2.0425(17) . ?
Ru1A N4A 2.0461(19) . ?
Ru1A N3A 2.0473(19) . ?
Ru1A S2A 2.3280(5) . ?
Ru1A S1A 2.3441(5) . ?
S1A C21A 1.733(2) . ?
S1A C11A 1.847(2) . ?
S2A C17A 1.730(2) . ?
S2A C27A 1.839(2) . ?
N1A C12A 1.359(3) . ?
N1A C16A 1.392(3) . ?
N2A C26A 1.356(3) . ?
N2A C22A 1.394(3) . ?
N3A C31A 1.143(3) . ?
N4A C41A 1.139(3) . ?
C11A C12A 1.501(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.372(3) . ?
C13A C14A 1.410(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.359(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.430(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.387(3) . ?
C17A H17A 0.958(18) . ?
C21A C22A 1.382(3) . ?
C21A H21A 0.958(18) . ?
C22A C23A 1.437(3) . ?
C23A C24A 1.363(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.413(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.370(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.502(3) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C31A C32A 1.462(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C41A C42A 1.455(3) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
Ru1B N1B 2.0412(18) . ?
Ru1B N4B 2.0435(18) . ?
Ru1B N2B 2.0474(18) . ?
Ru1B N3B 2.0512(19) . ?
Ru1B S2B 2.3282(5) . ?
Ru1B S1B 2.3414(5) . ?
S1B C21B 1.735(2) . ?
S1B C11B 1.847(2) . ?
S2B C17B 1.731(2) . ?
S2B C27B 1.836(2) . ?
N1B C12B 1.358(3) . ?
N1B C16B 1.390(3) . ?
N2B C26B 1.356(3) . ?
N2B C22B 1.387(3) . ?
N3B C31B 1.140(3) . ?
N4B C41B 1.140(3) . ?
C11B C12B 1.502(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.375(3) . ?
C13B C14B 1.414(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.356(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.424(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.388(3) . ?
C17B H17B 0.960(18) . ?
C21B C22B 1.386(3) . ?
C21B H21B 0.958(18) . ?
C22B C23B 1.437(3) . ?
C23B C24B 1.361(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.410(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.373(3) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.495(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C31B C32B 1.460(3) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C41B C42B 1.458(3) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C11 C12 1.501(4) . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 H11G 0.9800 . ?
C12 C13 1.387(4) . ?
C12 C17 1.388(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C21 C22 1.522(10) . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C22 C27 1.386(10) . ?
C22 C23 1.387(9) . ?
C23 C24 1.404(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.409(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C31 C32 1.529(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.356(13) . ?
C32 C37 1.372(13) . ?
C33 C34 1.388(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.417(15) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C41 C42 1.516(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.373(16) . ?
C42 C47 1.377(16) . ?
C43 C44 1.392(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(16) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.405(17) . ?
C46 H46 0.9500 . ?
C47 H47 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
C21A S1A C11A C12A -63.96(17) . . . . ?
Ru1A S1A C11A C12A 35.34(15) . . . . ?
C16A N1A C12A C13A 2.4(3) . . . . ?
Ru1A N1A C12A C13A -174.87(15) . . . . ?
C16A N1A C12A C11A -173.17(18) . . . . ?
Ru1A N1A C12A C11A 9.6(2) . . . . ?
S1A C11A C12A N1A -32.9(2) . . . . ?
S1A C11A C12A C13A 151.52(17) . . . . ?
N1A C12A C13A C14A -3.1(3) . . . . ?
C11A C12A C13A C14A 172.13(19) . . . . ?
C12A C13A C14A C15A 0.8(3) . . . . ?
C13A C14A C15A C16A 2.2(3) . . . . ?
C12A N1A C16A C17A 178.73(19) . . . . ?
Ru1A N1A C16A C17A -3.9(3) . . . . ?
C12A N1A C16A C15A 0.6(3) . . . . ?
Ru1A N1A C16A C15A 178.03(15) . . . . ?
C14A C15A C16A C17A 179.1(2) . . . . ?
C14A C15A C16A N1A -2.9(3) . . . . ?
N1A C16A C17A S2A 1.1(3) . . . . ?
C15A C16A C17A S2A 179.06(17) . . . . ?
C27A S2A C17A C16A 99.3(2) . . . . ?
Ru1A S2A C17A C16A 1.67(19) . . . . ?
C11A S1A C21A C22A 100.52(18) . . . . ?
Ru1A S1A C21A C22A 3.16(18) . . . . ?
S1A C21A C22A N2A 1.3(3) . . . . ?
S1A C21A C22A C23A -179.28(16) . . . . ?
C26A N2A C22A C21A -178.16(19) . . . . ?
Ru1A N2A C22A C21A -6.2(2) . . . . ?
C26A N2A C22A C23A 2.4(3) . . . . ?
Ru1A N2A C22A C23A 174.34(14) . . . . ?
C21A C22A C23A C24A 176.7(2) . . . . ?
N2A C22A C23A C24A -3.9(3) . . . . ?
C22A C23A C24A C25A 1.9(3) . . . . ?
C23A C24A C25A C26A 1.6(3) . . . . ?
C22A N2A C26A C25A 1.2(3) . . . . ?
Ru1A N2A C26A C25A -170.52(16) . . . . ?
C22A N2A C26A C27A -175.95(17) . . . . ?
Ru1A N2A C26A C27A 12.4(2) . . . . ?
C24A C25A C26A N2A -3.2(3) . . . . ?
C24A C25A C26A C27A 173.7(2) . . . . ?
N2A C26A C27A S2A -34.0(2) . . . . ?
C25A C26A C27A S2A 148.83(18) . . . . ?
C17A S2A C27A C26A -64.97(18) . . . . ?
Ru1A S2A C27A C26A 34.68(16) . . . . ?
C21B S1B C11B C12B 64.75(17) . . . . ?
Ru1B S1B C11B C12B -34.73(15) . . . . ?
C16B N1B C12B C13B -3.5(3) . . . . ?
Ru1B N1B C12B C13B 174.18(16) . . . . ?
C16B N1B C12B C11B 172.85(18) . . . . ?
Ru1B N1B C12B C11B -9.5(2) . . . . ?
S1B C11B C12B N1B 32.4(2) . . . . ?
S1B C11B C12B C13B -151.22(17) . . . . ?
N1B C12B C13B C14B 3.8(3) . . . . ?
C11B C12B C13B C14B -172.26(19) . . . . ?
C12B C13B C14B C15B -1.1(3) . . . . ?
C13B C14B C15B C16B -1.9(3) . . . . ?
C12B N1B C16B C17B -178.7(2) . . . . ?
Ru1B N1B C16B C17B 3.5(3) . . . . ?
C12B N1B C16B C15B 0.4(3) . . . . ?
Ru1B N1B C16B C15B -177.37(15) . . . . ?
C14B C15B C16B C17B -178.7(2) . . . . ?
C14B C15B C16B N1B 2.2(3) . . . . ?
N1B C16B C17B S2B -1.6(3) . . . . ?
C15B C16B C17B S2B 179.36(18) . . . . ?
C27B S2B C17B C16B -98.7(2) . . . . ?
Ru1B S2B C17B C16B -0.7(2) . . . . ?
C11B S1B C21B C22B -99.19(19) . . . . ?
Ru1B S1B C21B C22B -1.71(18) . . . . ?
S1B C21B C22B N2B -2.0(3) . . . . ?
S1B C21B C22B C23B 178.39(17) . . . . ?
C26B N2B C22B C21B 177.79(19) . . . . ?
Ru1B N2B C22B C21B 5.5(3) . . . . ?
C26B N2B C22B C23B -2.6(3) . . . . ?
Ru1B N2B C22B C23B -174.89(15) . . . . ?
C21B C22B C23B C24B -175.9(2) . . . . ?
N2B C22B C23B C24B 4.5(3) . . . . ?
C22B C23B C24B C25B -2.1(4) . . . . ?
C23B C24B C25B C26B -2.3(4) . . . . ?
C22B N2B C26B C25B -1.8(3) . . . . ?
Ru1B N2B C26B C25B 170.26(17) . . . . ?
C22B N2B C26B C27B 174.67(18) . . . . ?
Ru1B N2B C26B C27B -13.3(3) . . . . ?
C24B C25B C26B N2B 4.3(3) . . . . ?
C24B C25B C26B C27B -172.0(2) . . . . ?
N2B C26B C27B S2B 34.0(2) . . . . ?
C25B C26B C27B S2B -149.46(19) . . . . ?
C17B S2B C27B C26B 65.88(19) . . . . ?
Ru1B S2B C27B C26B -33.95(17) . . . . ?
C17 C12 C13 C14 -1.3(4) . . . . ?
C11 C12 C13 C14 178.4(3) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C13 C12 C17 C16 0.6(4) . . . . ?
C11 C12 C17 C16 -179.1(3) . . . . ?
C15 C16 C17 C12 0.4(4) . . . . ?
C27 C22 C23 C24 -4.4(13) . . . . ?
C21 C22 C23 C24 178.1(10) . . . . ?
C22 C23 C24 C25 5.6(13) . . . . ?
C23 C24 C25 C26 -4.0(10) . . . . ?
C24 C25 C26 C27 1.2(9) . . . . ?
C23 C22 C27 C26 1.9(11) . . . . ?
C21 C22 C27 C26 179.3(9) . . . . ?
C25 C26 C27 C22 -0.2(10) . . . . ?
C37 C32 C33 C34 -1(2) . . . . ?
C31 C32 C33 C34 -177.8(17) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
C33 C32 C37 C36 1(2) . . . . ?
C31 C32 C37 C36 177.0(15) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C47 C42 C43 C44 13(7) . . . . ?
C41 C42 C43 C44 172(4) . . . . ?
C42 C43 C44 C45 0(7) . . . . ?
C43 C44 C45 C46 -9(6) . . . . ?
C44 C45 C46 C47 5(4) . . . . ?
C43 C42 C47 C46 -16(6) . . . . ?
C41 C42 C47 C46 -175(4) . . . . ?
C45 C46 C47 C42 7(5) . . . . ?
