#------------------------------------------------------------------------------
#$Date: 2023-06-29 14:10:59 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713313.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_7713313
loop_
_publ_author_name
'Gonçalves, Yasmim G'
'Becceneri, Amanda B.'
'Graminha, Angelica E.'
'Miranda, Victor M.'
'Rios, Rafaella R.'
'Rinaldi-Neto, Francisco'
'Costa, Mônica S'
'Gonçalves, Ana C R'
'Deflon, Victor M.'
'Yoneyama, Kelly A. G.'
'Maia, Pedro I. S.'
'Franca, Eduardo F.'
'Cominetti, Márcia R'
'Silva, Roberto S.'
'Von Poelhsitz, Gustavo'
_publ_section_title
;
 New ruthenium(II) complexes with cyclic thio- and semicarbazone:
 evaluation of cytotoxicity and effects on cell migration and apoptosis of
 lung cancer cells.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00750b
_journal_year                    2023
_chemical_formula_moiety         'C65 H54 N3 P4 Ru S, F6 P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C65.5 H55 Cl F6 N3 P5 Ru S'
_chemical_formula_weight         1321.55
_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   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.824(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.283(2)
_cell_length_b                   11.3236(11)
_cell_length_c                   29.017(3)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.13
_cell_measurement_theta_min      2.21
_cell_volume                     6442.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            159105
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         1.452
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7404
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         13109
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0472P)²+8.9069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9365
_reflns_number_total             13109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00750b2.cif
_cod_data_source_block           1
_cod_original_cell_volume        6442.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C65.50 H55 Cl F6 N3 P5 Ru S'
_cod_database_code               7713313
_shelx_shelxl_version_number     2016/4
_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   0.852
_shelx_estimated_absorpt_t_max   0.990
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
RU1 Ru 0.28339(2) 0.64886(2) 0.06363(2) 0.03367(9) Uani 1 1 d . . . . .
S1 S 0.20743(5) 0.80607(9) 0.07973(4) 0.0487(2) Uani 1 1 d . . . . .
P1 P 0.36062(5) 0.54567(8) 0.03149(3) 0.0349(2) Uani 1 1 d . . . . .
P2 P 0.37453(5) 0.77686(8) 0.06020(3) 0.0362(2) Uani 1 1 d . . . . .
P3 P 0.32504(5) 0.56853(9) 0.13986(3) 0.0397(2) Uani 1 1 d . . . . .
P4 P 0.20974(5) 0.49811(9) 0.07460(3) 0.0422(2) Uani 1 1 d . . . . .
P5 P 0.73385(9) 0.70200(19) 0.25812(9) 0.1189(8) Uani 1 1 d D . . . .
N2 N 0.20939(15) 0.7073(3) 0.00207(10) 0.0400(7) Uani 1 1 d . . . . .
C210 C 0.42913(18) 0.6569(3) 0.04817(13) 0.0387(8) Uani 1 1 d . . . . .
H21A H 0.464320 0.634380 0.076252 0.046 Uiso 1 1 calc R U . . .
H21B H 0.449399 0.675374 0.022162 0.046 Uiso 1 1 calc R U . . .
C201 C 0.42705(19) 0.8604(3) 0.11041(12) 0.0410(8) Uani 1 1 d . . . . .
C206 C 0.3945(2) 0.9354(3) 0.13544(14) 0.0500(10) Uani 1 1 d . . . . .
H206 H 0.347335 0.943249 0.126236 0.060 Uiso 1 1 calc R U . . .
C205 C 0.4325(3) 0.9986(4) 0.17424(15) 0.0657(12) Uani 1 1 d . . . . .
H205 H 0.410741 1.049487 0.190753 0.079 Uiso 1 1 calc R U . . .
C204 C 0.5025(3) 0.9861(4) 0.18834(16) 0.0677(13) Uani 1 1 d . . . . .
H204 H 0.527698 1.027041 0.214814 0.081 Uiso 1 1 calc R U . . .
C203 C 0.5349(2) 0.9138(4) 0.16351(16) 0.0641(12) Uani 1 1 d . . . . .
H203 H 0.582136 0.906733 0.172796 0.077 Uiso 1 1 calc R U . . .
C202 C 0.4979(2) 0.8513(4) 0.12468(14) 0.0497(9) Uani 1 1 d . . . . .
H202 H 0.520361 0.802528 0.107867 0.060 Uiso 1 1 calc R U . . .
C211 C 0.36520(19) 0.8837(3) 0.01185(13) 0.0418(9) Uani 1 1 d . . . . .
C216 C 0.3048(2) 0.9457(4) -0.00387(17) 0.0613(12) Uani 1 1 d . . . . .
H216 H 0.269665 0.933724 0.010844 0.074 Uiso 1 1 calc R U . . .
C215 C 0.2960(3) 1.0250(4) -0.0411(2) 0.0846(16) Uani 1 1 d . . . . .
H215 H 0.255028 1.065839 -0.051219 0.102 Uiso 1 1 calc R U . . .
C214 C 0.3469(3) 1.0439(5) -0.06312(19) 0.0864(17) Uani 1 1 d . . . . .
H214 H 0.340386 1.095925 -0.088712 0.104 Uiso 1 1 calc R U . . .
C213 C 0.4075(3) 0.9863(4) -0.04744(19) 0.0817(16) Uani 1 1 d . . . . .
H213 H 0.442789 1.000770 -0.061748 0.098 Uiso 1 1 calc R U . . .
C212 C 0.4166(2) 0.9062(4) -0.01030(16) 0.0614(12) Uani 1 1 d . . . . .
H212 H 0.458028 0.866932 -0.000083 0.074 Uiso 1 1 calc R U . . .
C111 C 0.40058(18) 0.4045(3) 0.05235(12) 0.0387(8) Uani 1 1 d . . . . .
C116 C 0.4712(2) 0.3897(3) 0.06615(14) 0.0484(10) Uani 1 1 d . . . . .
H116 H 0.499848 0.453569 0.065871 0.058 Uiso 1 1 calc R U . . .
C115 C 0.4984(2) 0.2791(4) 0.08029(17) 0.0609(12) Uani 1 1 d . . . . .
H115 H 0.545423 0.269035 0.089188 0.073 Uiso 1 1 calc R U . . .
C114 C 0.4565(2) 0.1845(4) 0.08129(17) 0.0621(12) Uani 1 1 d . . . . .
H114 H 0.475266 0.111246 0.091631 0.075 Uiso 1 1 calc R U . . .
C113 C 0.3873(2) 0.1981(4) 0.06706(16) 0.0573(11) Uani 1 1 d . . . . .
H113 H 0.359078 0.133429 0.067142 0.069 Uiso 1 1 calc R U . . .
C112 C 0.3591(2) 0.3071(3) 0.05257(14) 0.0481(9) Uani 1 1 d . . . . .
H112 H 0.311985 0.315370 0.042883 0.058 Uiso 1 1 calc R U . . .
C101 C 0.34521(19) 0.5309(3) -0.03340(13) 0.0425(9) Uani 1 1 d . . . . .
C102 C 0.3304(2) 0.6297(4) -0.06138(14) 0.0543(10) Uani 1 1 d . . . . .
H102 H 0.327404 0.702467 -0.047155 0.065 Uiso 1 1 calc R U . . .
C103 C 0.3197(3) 0.6236(5) -0.11030(15) 0.0703(14) Uani 1 1 d . . . . .
H103 H 0.311277 0.692159 -0.128484 0.084 Uiso 1 1 calc R U . . .
C104 C 0.3214(3) 0.5174(6) -0.13196(17) 0.0827(16) Uani 1 1 d . . . . .
H104 H 0.313013 0.512883 -0.164957 0.099 Uiso 1 1 calc R U . . .
C105 C 0.3355(3) 0.4180(5) -0.10499(18) 0.0962(19) Uani 1 1 d . . . . .
H105 H 0.337014 0.345450 -0.119679 0.115 Uiso 1 1 calc R U . . .
C106 C 0.3475(3) 0.4237(4) -0.05571(16) 0.0737(14) Uani 1 1 d . . . . .
H106 H 0.357244 0.355043 -0.037653 0.088 Uiso 1 1 calc R U . . .
C3 C 0.17252(19) 0.7865(3) 0.01999(13) 0.0445(9) Uani 1 1 d . . . . .
N1 N 0.19083(16) 0.6786(3) -0.04377(11) 0.0483(8) Uani 1 1 d . . . . .
C1 C 0.1353(2) 0.7292(4) -0.07192(14) 0.0504(10) Uani 1 1 d D . . . .
C2 C 0.0955(2) 0.8082(4) -0.05237(15) 0.0529(10) Uani 1 1 d D . . . .
N3 N 0.11554(16) 0.8385(3) -0.00635(12) 0.0549(9) Uani 1 1 d . . . . .
C301 C 0.41138(19) 0.5138(4) 0.16594(13) 0.0469(9) Uani 1 1 d . . . . .
C306 C 0.4633(2) 0.5951(4) 0.17738(15) 0.0621(12) Uani 1 1 d . . . . .
H306 H 0.453111 0.674865 0.172244 0.075 Uiso 1 1 calc R U . . .
C305 C 0.5307(2) 0.5609(6) 0.19648(17) 0.0787(16) Uani 1 1 d . . . . .
H305 H 0.565322 0.616995 0.203875 0.094 Uiso 1 1 calc R U . . .
C304 C 0.5451(3) 0.4442(6) 0.20414(17) 0.0819(17) Uani 1 1 d . . . . .
H304 H 0.590085 0.420168 0.216262 0.098 Uiso 1 1 calc R U . . .
C303 C 0.4944(3) 0.3623(5) 0.19424(18) 0.0784(15) Uani 1 1 d . . . . .
H303 H 0.505048 0.283002 0.200533 0.094 Uiso 1 1 calc R U . . .
C302 C 0.4269(2) 0.3952(4) 0.17484(15) 0.0618(12) Uani 1 1 d . . . . .
H302 H 0.392646 0.338464 0.167926 0.074 Uiso 1 1 calc R U . . .
C311 C 0.30535(19) 0.6394(4) 0.19134(13) 0.0477(9) Uani 1 1 d . . . . .
C316 C 0.2890(2) 0.7579(4) 0.19173(15) 0.0622(12) Uani 1 1 d . . . . .
H316 H 0.290792 0.805495 0.165959 0.075 Uiso 1 1 calc R U . . .
C315 C 0.2699(3) 0.8062(5) 0.23018(19) 0.0843(16) Uani 1 1 d . . . . .
H315 H 0.258222 0.885654 0.230045 0.101 Uiso 1 1 calc R U . . .
C314 C 0.2683(3) 0.7369(7) 0.2682(2) 0.097(2) Uani 1 1 d . . . . .
H314 H 0.254666 0.769408 0.293772 0.116 Uiso 1 1 calc R U . . .
C313 C 0.2863(3) 0.6204(6) 0.26959(18) 0.098(2) Uani 1 1 d . . . . .
H313 H 0.285498 0.574354 0.295993 0.118 Uiso 1 1 calc R U . . .
C312 C 0.3058(3) 0.5711(5) 0.23126(15) 0.0731(14) Uani 1 1 d . . . . .
H312 H 0.319113 0.492399 0.232286 0.088 Uiso 1 1 calc R U . . .
C43 C 0.26859(19) 0.4387(3) 0.12852(14) 0.0478(9) Uani 1 1 d . . . . .
H43A H 0.291788 0.367906 0.122283 0.057 Uiso 1 1 calc R U . . .
H43B H 0.246548 0.424391 0.153979 0.057 Uiso 1 1 calc R U . . .
C401 C 0.18340(18) 0.3765(4) 0.03277(15) 0.0493(10) Uani 1 1 d . . . . .
C402 C 0.1864(2) 0.3881(4) -0.01407(15) 0.0541(10) Uani 1 1 d . . . . .
H402 H 0.200935 0.458956 -0.024418 0.065 Uiso 1 1 calc R U . . .
C403 C 0.1679(2) 0.2949(5) -0.04574(19) 0.0708(13) Uani 1 1 d . . . . .
H403 H 0.170168 0.302731 -0.077207 0.085 Uiso 1 1 calc R U . . .
C404 C 0.1464(3) 0.1910(5) -0.0302(2) 0.0904(19) Uani 1 1 d . . . . .
H404 H 0.132575 0.129266 -0.051642 0.108 Uiso 1 1 calc R U . . .
C405 C 0.1448(3) 0.1769(5) 0.0163(3) 0.100(2) Uani 1 1 d . . . . .
H405 H 0.131932 0.104654 0.026583 0.120 Uiso 1 1 calc R U . . .
C406 C 0.1622(3) 0.2696(4) 0.0483(2) 0.0770(15) Uani 1 1 d . . . . .
H406 H 0.159853 0.260839 0.079700 0.092 Uiso 1 1 calc R U . . .
C411 C 0.1310(2) 0.5391(4) 0.08950(16) 0.0548(11) Uani 1 1 d . . . . .
C412 C 0.0750(2) 0.5695(5) 0.05259(19) 0.0725(14) Uani 1 1 d . . . . .
H412 H 0.077682 0.562681 0.021172 0.087 Uiso 1 1 calc R U . . .
C413 C 0.0159(3) 0.6094(6) 0.0620(2) 0.0967(19) Uani 1 1 d . . . . .
H413 H -0.020978 0.629861 0.036854 0.116 Uiso 1 1 calc R U . . .
C414 C 0.0107(3) 0.6193(7) 0.1074(3) 0.125(3) Uani 1 1 d . . . . .
H414 H -0.029622 0.646194 0.113443 0.150 Uiso 1 1 calc R U . . .
C415 C 0.0651(3) 0.5895(9) 0.1446(3) 0.139(3) Uani 1 1 d . . . . .
H415 H 0.061652 0.595535 0.175835 0.166 Uiso 1 1 calc R U . . .
C416 C 0.1255(3) 0.5502(6) 0.13531(19) 0.096(2) Uani 1 1 d . . . . .
H416 H 0.162460 0.531194 0.160562 0.116 Uiso 1 1 calc R U . . .
F1A F 0.775(2) 0.6096(18) 0.2916(12) 0.38(3) Uani 0.292(12) 1 d D . P A 1
F2A F 0.6891(12) 0.740(3) 0.2887(9) 0.203(8) Uani 0.292(12) 1 d D . P A 1
F3A F 0.7731(11) 0.671(2) 0.2171(9) 0.203(8) Uani 0.292(12) 1 d D . P A 1
F4A F 0.7803(19) 0.804(3) 0.284(2) 0.203(8) Uani 0.292(12) 1 d D . P A 1
F5A F 0.7034(11) 0.7970(17) 0.2160(7) 0.203(8) Uani 0.292(12) 1 d D . P A 1
F6A F 0.6880(12) 0.617(3) 0.2235(10) 0.203(8) Uani 0.292(12) 1 d D . P A 1
F1B F 0.7482(4) 0.6661(7) 0.3137(3) 0.155(3) Uani 0.708(12) 1 d D . P A 2
F2B F 0.6672(3) 0.7730(6) 0.2633(3) 0.139(3) Uani 0.708(12) 1 d D . P A 2
F3B F 0.7969(3) 0.6291(8) 0.2553(4) 0.152(4) Uani 0.708(12) 1 d D . P A 2
F4B F 0.7802(8) 0.8113(12) 0.2738(6) 0.153(5) Uani 0.708(12) 1 d D . P A 2
F5B F 0.7163(6) 0.7380(10) 0.2062(2) 0.202(5) Uani 0.708(12) 1 d D . P A 2
F6B F 0.6886(5) 0.5855(7) 0.2465(3) 0.155(3) Uani 0.708(12) 1 d D . P A 2
CL2 Cl 0.8240(13) 0.884(2) 0.1549(5) 0.634(16) Uani 0.5 1 d D U P . .
CL1 Cl 0.9367(11) 0.853(4) 0.2168(14) 1.03(4) Uani 0.5 1 d D U P . .
C1S C 0.8509(15) 0.838(5) 0.2126(10) 0.60(5) Uani 0.5 1 d D U P . .
H1SA H 0.837938 0.757323 0.216860 0.721 Uiso 0.5 1 calc R U P . .
H1SB H 0.835604 0.889893 0.234403 0.721 Uiso 0.5 1 calc R U P . .
C11A C 0.1254(3) 0.6997(6) -0.12321(19) 0.0692(19) Uani 0.838(5) 1 d D . P B 1
C12A C 0.1333(6) 0.5870(9) -0.1383(4) 0.088(3) Uani 0.838(5) 1 d D . P B 1
H12A H 0.145812 0.527910 -0.115451 0.106 Uiso 0.838(5) 1 calc R U P B 1
C13A C 0.1235(5) 0.5570(15) -0.1859(4) 0.137(3) Uani 0.838(5) 1 d D . P B 1
H13A H 0.126791 0.479196 -0.195370 0.164 Uiso 0.838(5) 1 calc R U P B 1
C14A C 0.1087(5) 0.6470(10) -0.2183(3) 0.137(3) Uani 0.838(5) 1 d D . P B 1
H14A H 0.102435 0.628911 -0.250359 0.164 Uiso 0.838(5) 1 calc R U P B 1
C15A C 0.1026(5) 0.7618(10) -0.2060(3) 0.137(3) Uani 0.838(5) 1 d D . P B 1
H15A H 0.093469 0.820769 -0.229070 0.164 Uiso 0.838(5) 1 calc R U P B 1
C16A C 0.1105(4) 0.7888(7) -0.1578(2) 0.100(3) Uani 0.838(5) 1 d D . P B 1
H16A H 0.105717 0.866438 -0.148646 0.120 Uiso 0.838(5) 1 calc R U P B 1
C11B C 0.0952(17) 0.677(4) -0.1150(11) 0.109(7) Uani 0.162(5) 1 d D U P B 2
C12B C 0.137(3) 0.613(4) -0.137(2) 0.109(7) Uani 0.162(5) 1 d D U P B 2
H12B H 0.183336 0.611133 -0.121708 0.131 Uiso 0.162(5) 1 calc R U P B 2
C13B C 0.1166(19) 0.551(4) -0.1800(18) 0.109(7) Uani 0.162(5) 1 d D U P B 2
H13B H 0.147639 0.507594 -0.191936 0.131 Uiso 0.162(5) 1 calc R U P B 2
C14B C 0.0474(16) 0.556(3) -0.2043(12) 0.109(7) Uani 0.162(5) 1 d D U P B 2
H14B H 0.031710 0.520798 -0.234045 0.131 Uiso 0.162(5) 1 calc R U P B 2
C15B C 0.0027(18) 0.616(3) -0.1832(10) 0.109(7) Uani 0.162(5) 1 d D U P B 2
H15B H -0.043593 0.617098 -0.198538 0.131 Uiso 0.162(5) 1 calc R U P B 2
C16B C 0.0258(16) 0.674(3) -0.1390(10) 0.097(9) Uani 0.162(5) 1 d D U P B 2
H16B H -0.005578 0.712113 -0.125547 0.117 Uiso 0.162(5) 1 calc R U P B 2
C21A C 0.0270(3) 0.8529(6) -0.0792(2) 0.0548(15) Uani 0.830(5) 1 d . . P C 1
C22A C -0.0167(3) 0.7877(6) -0.1148(2) 0.0679(17) Uani 0.830(5) 1 d . . P C 1
H22A H -0.004533 0.711970 -0.121930 0.081 Uiso 0.830(5) 1 calc R U P C 1
C23A C -0.0780(3) 0.8350(7) -0.1394(2) 0.084(2) Uani 0.830(5) 1 d . . P C 1
H23A H -0.107367 0.791229 -0.163120 0.101 Uiso 0.830(5) 1 calc R U P C 1
C24A C -0.0960(3) 0.9481(8) -0.1289(3) 0.091(2) Uani 0.830(5) 1 d . . P C 1
H24A H -0.136831 0.980838 -0.146360 0.109 Uiso 0.830(5) 1 calc R U P C 1
C25A C -0.0540(4) 1.0121(9) -0.0930(3) 0.084(3) Uani 0.830(5) 1 d . . P C 1
H25A H -0.066809 1.087161 -0.085567 0.101 Uiso 0.830(5) 1 calc R U P C 1
C26A C 0.0073(5) 0.9648(8) -0.0679(4) 0.064(3) Uani 0.830(5) 1 d . . P C 1
H26A H 0.035530 1.007765 -0.043293 0.077 Uiso 0.830(5) 1 calc R U P C 1
C21B C 0.0554(17) 0.900(3) -0.0819(9) 0.088(10) Uani 0.170(5) 1 d D U P C 2
C22B C 0.0585(16) 0.943(3) -0.1268(9) 0.102(10) Uani 0.170(5) 1 d D U P C 2
H22B H 0.090728 0.907113 -0.139930 0.122 Uiso 0.170(5) 1 calc R U P C 2
C23B C 0.0196(18) 1.033(3) -0.1546(13) 0.135(12) Uani 0.170(5) 1 d D U P C 2
H23B H 0.026992 1.055314 -0.183679 0.162 Uiso 0.170(5) 1 calc R U P C 2
C24B C -0.0306(19) 1.086(3) -0.1366(13) 0.128(13) Uani 0.170(5) 1 d D U P C 2
H24B H -0.059448 1.144189 -0.153440 0.154 Uiso 0.170(5) 1 calc R U P C 2
C25B C -0.035(3) 1.048(5) -0.0917(16) 0.127(15) Uani 0.170(5) 1 d D U P C 2
H25B H -0.067229 1.082760 -0.078770 0.152 Uiso 0.170(5) 1 calc R U P C 2
C26B C 0.007(3) 0.960(5) -0.065(2) 0.095(14) Uani 0.170(5) 1 d D U P C 2
H26B H 0.001324 0.942015 -0.034638 0.114 Uiso 0.170(5) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 RU1 P1 102.84(8) . . ?
N2 RU1 P3 157.31(8) . . ?
P1 RU1 P3 93.80(3) . . ?
N2 RU1 P4 90.18(8) . . ?
P1 RU1 P4 101.90(4) . . ?
P3 RU1 P4 71.15(3) . . ?
N2 RU1 P2 99.51(8) . . ?
P1 RU1 P2 71.26(3) . . ?
P3 RU1 P2 100.40(3) . . ?
P4 RU1 P2 169.12(4) . . ?
N2 RU1 S1 66.09(8) . . ?
P1 RU1 S1 161.81(4) . . ?
P3 RU1 S1 101.11(4) . . ?
P4 RU1 S1 92.81(4) . . ?
P2 RU1 S1 95.62(4) . . ?
C3 S1 RU1 80.33(13) . . ?
C111 P1 C101 101.84(17) . . ?
C111 P1 C210 105.68(16) . . ?
C101 P1 C210 104.50(17) . . ?
C111 P1 RU1 126.39(12) . . ?
C101 P1 RU1 120.03(12) . . ?
C210 P1 RU1 95.21(11) . . ?
C211 P2 C201 101.17(16) . . ?
C211 P2 C210 107.00(16) . . ?
C201 P2 C210 106.02(17) . . ?
C211 P2 RU1 120.59(13) . . ?
C201 P2 RU1 125.66(12) . . ?
C210 P2 RU1 94.03(11) . . ?
C311 P3 C301 101.35(17) . . ?
C311 P3 C43 103.93(18) . . ?
C301 P3 C43 106.82(19) . . ?
C311 P3 RU1 120.02(14) . . ?
C301 P3 RU1 126.77(12) . . ?
C43 P3 RU1 94.81(12) . . ?
C411 P4 C401 103.04(18) . . ?
C411 P4 C43 108.1(2) . . ?
C401 P4 C43 107.86(19) . . ?
C411 P4 RU1 118.40(14) . . ?
C401 P4 RU1 123.24(14) . . ?
C43 P4 RU1 94.85(12) . . ?
F2A P5 F1A 98(2) . . ?
F2A P5 F6A 102.2(13) . . ?
F1A P5 F6A 97.3(16) . . ?
F5B P5 F3B 94.5(5) . . ?
F5B P5 F4B 92.7(8) . . ?
F3B P5 F4B 89.6(7) . . ?
F2A P5 F4A 83.2(19) . . ?
F1A P5 F4A 92(2) . . ?
F6A P5 F4A 168(3) . . ?
F5B P5 F6B 92.1(5) . . ?
F3B P5 F6B 89.2(5) . . ?
F4B P5 F6B 175.2(7) . . ?
F5B P5 F2B 88.2(5) . . ?
F3B P5 F2B 176.8(6) . . ?
F4B P5 F2B 92.0(7) . . ?
F6B P5 F2B 89.0(5) . . ?
F5B P5 F1B 176.6(6) . . ?
F3B P5 F1B 88.8(5) . . ?
F4B P5 F1B 88.2(8) . . ?
F6B P5 F1B 87.1(4) . . ?
F2B P5 F1B 88.5(4) . . ?
F2A P5 F5A 95.0(14) . . ?
F1A P5 F5A 167(2) . . ?
F6A P5 F5A 82.7(14) . . ?
F4A P5 F5A 87(2) . . ?
F2A P5 F3A 170.2(14) . . ?
F1A P5 F3A 92(2) . . ?
F6A P5 F3A 73.3(13) . . ?
F4A P5 F3A 99.7(19) . . ?
F5A P5 F3A 76.0(12) . . ?
N1 N2 C3 120.3(3) . . ?
N1 N2 RU1 136.5(2) . . ?
C3 N2 RU1 103.0(2) . . ?
P2 C210 P1 95.97(16) . . ?
P2 C210 H21A 112.6 . . ?
P1 C210 H21A 112.6 . . ?
P2 C210 H21B 112.6 . . ?
P1 C210 H21B 112.6 . . ?
H21A C210 H21B 110.1 . . ?
C206 C201 C202 118.8(4) . . ?
C206 C201 P2 118.3(3) . . ?
C202 C201 P2 122.9(3) . . ?
C201 C206 C205 120.0(4) . . ?
C201 C206 H206 120.0 . . ?
C205 C206 H206 120.0 . . ?
C204 C205 C206 120.2(4) . . ?
C204 C205 H205 119.9 . . ?
C206 C205 H205 119.9 . . ?
C203 C204 C205 120.1(4) . . ?
C203 C204 H204 119.9 . . ?
C205 C204 H204 119.9 . . ?
C204 C203 C202 120.3(4) . . ?
C204 C203 H203 119.9 . . ?
C202 C203 H203 119.9 . . ?
C203 C202 C201 120.6(4) . . ?
C203 C202 H202 119.7 . . ?
C201 C202 H202 119.7 . . ?
C212 C211 C216 117.6(4) . . ?
C212 C211 P2 122.5(3) . . ?
C216 C211 P2 119.9(3) . . ?
C215 C216 C211 121.0(4) . . ?
C215 C216 H216 119.5 . . ?
C211 C216 H216 119.5 . . ?
C214 C215 C216 120.4(5) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C213 C214 C215 119.6(5) . . ?
C213 C214 H214 120.2 . . ?
C215 C214 H214 120.2 . . ?
C214 C213 C212 120.3(5) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C211 C212 C213 121.1(4) . . ?
C211 C212 H212 119.4 . . ?
C213 C212 H212 119.4 . . ?
C112 C111 C116 118.8(3) . . ?
C112 C111 P1 118.7(3) . . ?
C116 C111 P1 122.5(3) . . ?
C115 C116 C111 119.7(4) . . ?
C115 C116 H116 120.2 . . ?
C111 C116 H116 120.2 . . ?
C114 C115 C116 120.7(4) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C113 C114 C115 120.0(4) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C113 C112 120.4(4) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C113 C112 C111 120.5(4) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C102 C101 C106 117.9(4) . . ?
C102 C101 P1 119.2(3) . . ?
C106 C101 P1 122.9(3) . . ?
C101 C102 C103 121.4(4) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C104 C103 C102 120.2(5) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C105 C104 C103 119.5(4) . . ?
C105 C104 H104 120.3 . . ?
C103 C104 H104 120.3 . . ?
C104 C105 C106 120.7(5) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C105 120.3(5) . . ?
C101 C106 H106 119.8 . . ?
C105 C106 H106 119.8 . . ?
N3 C3 N2 123.3(3) . . ?
N3 C3 S1 126.2(3) . . ?
N2 C3 S1 110.4(3) . . ?
N2 N1 C1 119.0(3) . . ?
N1 C1 C2 120.2(4) . . ?
N1 C1 C11B 123.8(16) . . ?
C2 C1 C11B 110.8(16) . . ?
N1 C1 C11A 113.1(4) . . ?
C2 C1 C11A 126.6(4) . . ?
N3 C2 C1 120.1(4) . . ?
N3 C2 C21B 112.8(13) . . ?
C1 C2 C21B 120.2(14) . . ?
N3 C2 C21A 115.9(4) . . ?
C1 C2 C21A 123.7(4) . . ?
C2 N3 C3 116.9(3) . . ?
C306 C301 C302 118.7(4) . . ?
C306 C301 P3 117.8(3) . . ?
C302 C301 P3 123.5(3) . . ?
C301 C306 C305 121.6(5) . . ?
C301 C306 H306 119.2 . . ?
C305 C306 H306 119.2 . . ?
C304 C305 C306 118.9(5) . . ?
C304 C305 H305 120.5 . . ?
C306 C305 H305 120.5 . . ?
C305 C304 C303 120.6(5) . . ?
C305 C304 H304 119.7 . . ?
C303 C304 H304 119.7 . . ?
C304 C303 C302 121.0(5) . . ?
C304 C303 H303 119.5 . . ?
C302 C303 H303 119.5 . . ?
C301 C302 C303 119.2(5) . . ?
C301 C302 H302 120.4 . . ?
C303 C302 H302 120.4 . . ?
C316 C311 C312 118.9(4) . . ?
C316 C311 P3 122.4(3) . . ?
C312 C311 P3 118.7(3) . . ?
C311 C316 C315 120.5(5) . . ?
C311 C316 H316 119.8 . . ?
C315 C316 H316 119.8 . . ?
C314 C315 C316 119.7(5) . . ?
C314 C315 H315 120.1 . . ?
C316 C315 H315 120.1 . . ?
C315 C314 C313 121.2(5) . . ?
C315 C314 H314 119.4 . . ?
C313 C314 H314 119.4 . . ?
C314 C313 C312 119.6(5) . . ?
C314 C313 H313 120.2 . . ?
C312 C313 H313 120.2 . . ?
C313 C312 C311 120.1(5) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
P4 C43 P3 95.68(18) . . ?
P4 C43 H43A 112.6 . . ?
P3 C43 H43A 112.6 . . ?
P4 C43 H43B 112.6 . . ?
P3 C43 H43B 112.6 . . ?
H43A C43 H43B 110.1 . . ?
C402 C401 C406 119.6(4) . . ?
C402 C401 P4 120.2(3) . . ?
C406 C401 P4 120.1(4) . . ?
C401 C402 C403 120.4(4) . . ?
C401 C402 H402 119.8 . . ?
C403 C402 H402 119.8 . . ?
C404 C403 C402 119.4(5) . . ?
C404 C403 H403 120.3 . . ?
C402 C403 H403 120.3 . . ?
C405 C404 C403 121.0(5) . . ?
C405 C404 H404 119.5 . . ?
C403 C404 H404 119.5 . . ?
C404 C405 C406 120.3(5) . . ?
C404 C405 H405 119.8 . . ?
C406 C405 H405 119.8 . . ?
C405 C406 C401 119.2(5) . . ?
C405 C406 H406 120.4 . . ?
C401 C406 H406 120.4 . . ?
C416 C411 C412 118.1(4) . . ?
C416 C411 P4 123.4(4) . . ?
C412 C411 P4 118.3(3) . . ?
C413 C412 C411 120.8(5) . . ?
C413 C412 H412 119.6 . . ?
C411 C412 H412 119.6 . . ?
C414 C413 C412 120.7(6) . . ?
C414 C413 H413 119.7 . . ?
C412 C413 H413 119.7 . . ?
C413 C414 C415 119.8(6) . . ?
C413 C414 H414 120.1 . . ?
C415 C414 H414 120.1 . . ?
C414 C415 C416 119.8(6) . . ?
C414 C415 H415 120.1 . . ?
C416 C415 H415 120.1 . . ?
C411 C416 C415 120.8(6) . . ?
C411 C416 H416 119.6 . . ?
C415 C416 H416 119.6 . . ?
CL2 C1S CL1 96.1(14) . . ?
CL2 C1S H1SA 112.5 . . ?
CL1 C1S H1SA 112.5 . . ?
CL2 C1S H1SB 112.5 . . ?
CL1 C1S H1SB 112.5 . . ?
H1SA C1S H1SB 110.1 . . ?
C12A C11A C16A 117.6(7) . . ?
C12A C11A C1 122.0(6) . . ?
C16A C11A C1 120.3(6) . . ?
C11A C12A C13A 123.2(11) . . ?
C11A C12A H12A 118.4 . . ?
C13A C12A H12A 118.4 . . ?
C14A C13A C12A 116.9(13) . . ?
C14A C13A H13A 121.6 . . ?
C12A C13A H13A 121.6 . . ?
C15A C14A C13A 123.5(10) . . ?
C15A C14A H14A 118.3 . . ?
C13A C14A H14A 118.3 . . ?
C14A C15A C16A 118.3(9) . . ?
C14A C15A H15A 120.8 . . ?
C16A C15A H15A 120.8 . . ?
C11A C16A C15A 120.4(8) . . ?
C11A C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
C12B C11B C16B 115(3) . . ?
C12B C11B C1 110(3) . . ?
C16B C11B C1 136(3) . . ?
C11B C12B C13B 127(6) . . ?
C11B C12B H12B 116.7 . . ?
C13B C12B H12B 116.7 . . ?
C12B C13B C14B 117(5) . . ?
C12B C13B H13B 121.4 . . ?
C14B C13B H13B 121.4 . . ?
C15B C14B C13B 119(3) . . ?
C15B C14B H14B 120.6 . . ?
C13B C14B H14B 120.6 . . ?
C14B C15B C16B 122(3) . . ?
C14B C15B H15B 119.2 . . ?
C16B C15B H15B 119.2 . . ?
C11B C16B C15B 121(3) . . ?
C11B C16B H16B 119.4 . . ?
C15B C16B H16B 119.4 . . ?
C22A C21A C26A 119.4(7) . . ?
C22A C21A C2 122.5(6) . . ?
C26A C21A C2 118.1(7) . . ?
C23A C22A C21A 120.0(6) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0(6) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 120.5(7) . . ?
C25A C24A H24A 119.8 . . ?
C23A C24A H24A 119.8 . . ?
C24A C25A C26A 119.8(9) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C25A C26A C21A 120.3(10) . . ?
C25A C26A H26A 119.9 . . ?
C21A C26A H26A 119.9 . . ?
C26B C21B C22B 111(3) . . ?
C26B C21B C2 119(3) . . ?
C22B C21B C2 130(3) . . ?
C23B C22B C21B 129(3) . . ?
C23B C22B H22B 115.4 . . ?
C21B C22B H22B 115.4 . . ?
C24B C23B C22B 117(3) . . ?
C24B C23B H23B 121.5 . . ?
C22B C23B H23B 121.5 . . ?
C23B C24B C25B 116(4) . . ?
C23B C24B H24B 122.1 . . ?
C25B C24B H24B 122.1 . . ?
C24B C25B C26B 125(6) . . ?
C24B C25B H25B 117.4 . . ?
C26B C25B H25B 117.4 . . ?
C21B C26B C25B 122(6) . . ?
C21B C26B H26B 119.2 . . ?
C25B C26B H26B 119.2 . . ?
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 2.123(3) . ?
RU1 P1 2.3317(9) . ?
RU1 P3 2.3405(10) . ?
RU1 P4 2.3433(10) . ?
RU1 P2 2.3710(9) . ?
RU1 S1 2.4757(10) . ?
S1 C3 1.711(4) . ?
P1 C111 1.824(4) . ?
P1 C101 1.836(4) . ?
P1 C210 1.846(3) . ?
P2 C211 1.826(4) . ?
P2 C201 1.832(4) . ?
P2 C210 1.842(4) . ?
P3 C311 1.828(4) . ?
P3 C301 1.829(4) . ?
P3 C43 1.840(4) . ?
P4 C411 1.818(4) . ?
P4 C401 1.823(4) . ?
P4 C43 1.836(4) . ?
P5 F2A 1.484(16) . ?
P5 F5B 1.513(7) . ?
P5 F1A 1.521(16) . ?
P5 F6A 1.524(16) . ?
P5 F3B 1.543(6) . ?
P5 F4B 1.551(7) . ?
P5 F4A 1.561(18) . ?
P5 F6B 1.593(7) . ?
P5 F2B 1.613(6) . ?
P5 F1B 1.616(8) . ?
P5 F5A 1.626(17) . ?
P5 F3A 1.632(15) . ?
N2 N1 1.327(4) . ?
N2 C3 1.354(5) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C201 C206 1.389(5) . ?
C201 C202 1.393(5) . ?
C206 C205 1.389(6) . ?
C206 H206 0.9300 . ?
C205 C204 1.381(6) . ?
C205 H205 0.9300 . ?
C204 C203 1.364(7) . ?
C204 H204 0.9300 . ?
C203 C202 1.379(6) . ?
C203 H203 0.9300 . ?
C202 H202 0.9300 . ?
C211 C212 1.381(5) . ?
C211 C216 1.383(5) . ?
C216 C215 1.381(6) . ?
C216 H216 0.9300 . ?
C215 C214 1.364(7) . ?
C215 H215 0.9300 . ?
C214 C213 1.362(7) . ?
C214 H214 0.9300 . ?
C213 C212 1.384(6) . ?
C213 H213 0.9300 . ?
C212 H212 0.9300 . ?
C111 C112 1.387(5) . ?
C111 C116 1.394(5) . ?
C116 C115 1.387(5) . ?
C116 H116 0.9300 . ?
C115 C114 1.371(6) . ?
C115 H115 0.9300 . ?
C114 C113 1.367(6) . ?
C114 H114 0.9300 . ?
C113 C112 1.380(5) . ?
C113 H113 0.9300 . ?
C112 H112 0.9300 . ?
C101 C102 1.370(5) . ?
C101 C106 1.382(6) . ?
C102 C103 1.382(6) . ?
C102 H102 0.9300 . ?
C103 C104 1.361(7) . ?
C103 H103 0.9300 . ?
C104 C105 1.358(7) . ?
C104 H104 0.9300 . ?
C105 C106 1.389(6) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C3 N3 1.347(5) . ?
N1 C1 1.339(5) . ?
C1 C2 1.418(6) . ?
C1 C11B 1.433(18) . ?
C1 C11A 1.488(7) . ?
C2 N3 1.337(5) . ?
C2 C21B 1.452(18) . ?
C2 C21A 1.495(6) . ?
C301 C306 1.373(6) . ?
C301 C302 1.389(6) . ?
C306 C305 1.394(6) . ?
C306 H306 0.9300 . ?
C305 C304 1.359(8) . ?
C305 H305 0.9300 . ?
C304 C303 1.360(7) . ?
C304 H304 0.9300 . ?
C303 C302 1.392(6) . ?
C303 H303 0.9300 . ?
C302 H302 0.9300 . ?
C311 C316 1.383(6) . ?
C311 C312 1.391(6) . ?
C316 C315 1.384(7) . ?
C316 H316 0.9300 . ?
C315 C314 1.362(8) . ?
C315 H315 0.9300 . ?
C314 C313 1.367(8) . ?
C314 H314 0.9300 . ?
C313 C312 1.389(7) . ?
C313 H313 0.9300 . ?
C312 H312 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C401 C402 1.383(6) . ?
C401 C406 1.397(6) . ?
C402 C403 1.387(6) . ?
C402 H402 0.9300 . ?
C403 C404 1.370(7) . ?
C403 H403 0.9300 . ?
C404 C405 1.369(8) . ?
C404 H404 0.9300 . ?
C405 C406 1.386(7) . ?
C405 H405 0.9300 . ?
C406 H406 0.9300 . ?
C411 C416 1.368(6) . ?
C411 C412 1.390(6) . ?
C412 C413 1.373(7) . ?
C412 H412 0.9300 . ?
C413 C414 1.354(9) . ?
C413 H413 0.9300 . ?
C414 C415 1.373(9) . ?
C414 H414 0.9300 . ?
C415 C416 1.392(8) . ?
C415 H415 0.9300 . ?
C416 H416 0.9300 . ?
CL2 C1S 1.701(19) . ?
CL1 C1S 1.72(2) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C11A C12A 1.372(9) . ?
C11A C16A 1.399(7) . ?
C12A C13A 1.388(9) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.366(13) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.361(11) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.402(9) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
C11B C12B 1.39(2) . ?
C11B C16B 1.402(10) . ?
C12B C13B 1.40(2) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.40(2) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.394(19) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.414(18) . ?
C15B H15B 0.9300 . ?
C16B H16B 0.9300 . ?
C21A C22A 1.390(8) . ?
C21A C26A 1.393(10) . ?
C22A C23A 1.374(8) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.387(9) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.373(12) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.377(10) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C21B C26B 1.398(10) . ?
C21B C22B 1.408(19) . ?
C22B C23B 1.408(19) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.396(19) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.40(2) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.40(2) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
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
C211 P2 C210 P1 -108.22(17) . . . . ?
C201 P2 C210 P1 144.41(15) . . . . ?
RU1 P2 C210 P1 15.49(14) . . . . ?
C111 P1 C210 P2 -145.90(16) . . . . ?
C101 P1 C210 P2 107.08(17) . . . . ?
RU1 P1 C210 P2 -15.78(14) . . . . ?
C211 P2 C201 C206 85.7(3) . . . . ?
C210 P2 C201 C206 -162.8(3) . . . . ?
RU1 P2 C201 C206 -55.6(3) . . . . ?
C211 P2 C201 C202 -94.8(3) . . . . ?
C210 P2 C201 C202 16.7(3) . . . . ?
RU1 P2 C201 C202 124.0(3) . . . . ?
C202 C201 C206 C205 -0.7(6) . . . . ?
P2 C201 C206 C205 178.9(3) . . . . ?
C201 C206 C205 C204 -0.7(6) . . . . ?
C206 C205 C204 C203 1.6(7) . . . . ?
C205 C204 C203 C202 -1.1(7) . . . . ?
C204 C203 C202 C201 -0.3(6) . . . . ?
C206 C201 C202 C203 1.2(6) . . . . ?
P2 C201 C202 C203 -178.3(3) . . . . ?
C201 P2 C211 C212 77.2(4) . . . . ?
C210 P2 C211 C212 -33.6(4) . . . . ?
RU1 P2 C211 C212 -139.0(3) . . . . ?
C201 P2 C211 C216 -102.9(3) . . . . ?
C210 P2 C211 C216 146.4(3) . . . . ?
RU1 P2 C211 C216 40.9(4) . . . . ?
C212 C211 C216 C215 1.4(7) . . . . ?
P2 C211 C216 C215 -178.5(4) . . . . ?
C211 C216 C215 C214 -0.1(8) . . . . ?
C216 C215 C214 C213 -1.7(9) . . . . ?
C215 C214 C213 C212 1.9(9) . . . . ?
C216 C211 C212 C213 -1.2(7) . . . . ?
P2 C211 C212 C213 178.8(4) . . . . ?
C214 C213 C212 C211 -0.5(8) . . . . ?
C101 P1 C111 C112 -82.6(3) . . . . ?
C210 P1 C111 C112 168.5(3) . . . . ?
RU1 P1 C111 C112 59.5(3) . . . . ?
C101 P1 C111 C116 94.6(3) . . . . ?
C210 P1 C111 C116 -14.3(3) . . . . ?
RU1 P1 C111 C116 -123.2(3) . . . . ?
C112 C111 C116 C115 -0.8(6) . . . . ?
P1 C111 C116 C115 -178.0(3) . . . . ?
C111 C116 C115 C114 -0.6(7) . . . . ?
C116 C115 C114 C113 1.7(7) . . . . ?
C115 C114 C113 C112 -1.3(7) . . . . ?
C114 C113 C112 C111 -0.2(7) . . . . ?
C116 C111 C112 C113 1.2(6) . . . . ?
P1 C111 C112 C113 178.5(3) . . . . ?
C111 P1 C101 C102 -164.6(3) . . . . ?
C210 P1 C101 C102 -54.8(3) . . . . ?
RU1 P1 C101 C102 50.1(4) . . . . ?
C111 P1 C101 C106 15.7(4) . . . . ?
C210 P1 C101 C106 125.5(4) . . . . ?
RU1 P1 C101 C106 -129.5(4) . . . . ?
C106 C101 C102 C103 -1.6(6) . . . . ?
P1 C101 C102 C103 178.7(3) . . . . ?
C101 C102 C103 C104 2.3(7) . . . . ?
C102 C103 C104 C105 -1.7(9) . . . . ?
C103 C104 C105 C106 0.5(10) . . . . ?
C102 C101 C106 C105 0.4(7) . . . . ?
P1 C101 C106 C105 -180.0(4) . . . . ?
C104 C105 C106 C101 0.2(9) . . . . ?
N1 N2 C3 N3 1.3(6) . . . . ?
RU1 N2 C3 N3 -173.8(3) . . . . ?
N1 N2 C3 S1 179.6(3) . . . . ?
RU1 N2 C3 S1 4.5(3) . . . . ?
RU1 S1 C3 N3 174.4(4) . . . . ?
RU1 S1 C3 N2 -3.8(2) . . . . ?
C3 N2 N1 C1 0.1(5) . . . . ?
RU1 N2 N1 C1 173.1(3) . . . . ?
N2 N1 C1 C2 -2.8(6) . . . . ?
N2 N1 C1 C11B -155(2) . . . . ?
N2 N1 C1 C11A 173.2(4) . . . . ?
N1 C1 C2 N3 4.4(6) . . . . ?
C11B C1 C2 N3 160(2) . . . . ?
C11A C1 C2 N3 -171.1(5) . . . . ?
N1 C1 C2 C21B 153.4(17) . . . . ?
C11B C1 C2 C21B -51(3) . . . . ?
N1 C1 C2 C21A -169.5(4) . . . . ?
C11A C1 C2 C21A 15.0(8) . . . . ?
C1 C2 N3 C3 -3.0(6) . . . . ?
C21B C2 N3 C3 -154.1(16) . . . . ?
C21A C2 N3 C3 171.4(4) . . . . ?
N2 C3 N3 C2 0.2(6) . . . . ?
S1 C3 N3 C2 -177.8(3) . . . . ?
C311 P3 C301 C306 -71.9(3) . . . . ?
C43 P3 C301 C306 179.6(3) . . . . ?
RU1 P3 C301 C306 70.0(4) . . . . ?
C311 P3 C301 C302 107.9(4) . . . . ?
C43 P3 C301 C302 -0.6(4) . . . . ?
RU1 P3 C301 C302 -110.2(3) . . . . ?
C302 C301 C306 C305 1.5(7) . . . . ?
P3 C301 C306 C305 -178.7(4) . . . . ?
C301 C306 C305 C304 -0.4(7) . . . . ?
C306 C305 C304 C303 -1.3(8) . . . . ?
C305 C304 C303 C302 1.8(8) . . . . ?
C306 C301 C302 C303 -1.1(6) . . . . ?
P3 C301 C302 C303 179.2(3) . . . . ?
C304 C303 C302 C301 -0.6(7) . . . . ?
C301 P3 C311 C316 121.0(4) . . . . ?
C43 P3 C311 C316 -128.3(4) . . . . ?
RU1 P3 C311 C316 -24.2(4) . . . . ?
C301 P3 C311 C312 -60.1(4) . . . . ?
C43 P3 C311 C312 50.6(4) . . . . ?
RU1 P3 C311 C312 154.7(3) . . . . ?
C312 C311 C316 C315 -3.3(7) . . . . ?
P3 C311 C316 C315 175.6(4) . . . . ?
C311 C316 C315 C314 1.0(8) . . . . ?
C316 C315 C314 C313 1.1(9) . . . . ?
C315 C314 C313 C312 -0.8(10) . . . . ?
C314 C313 C312 C311 -1.5(9) . . . . ?
C316 C311 C312 C313 3.6(7) . . . . ?
P3 C311 C312 C313 -175.4(4) . . . . ?
C411 P4 C43 P3 -106.4(2) . . . . ?
C401 P4 C43 P3 142.85(18) . . . . ?
RU1 P4 C43 P3 15.59(16) . . . . ?
C311 P3 C43 P4 106.95(19) . . . . ?
C301 P3 C43 P4 -146.38(17) . . . . ?
RU1 P3 C43 P4 -15.61(16) . . . . ?
C411 P4 C401 C402 115.2(3) . . . . ?
C43 P4 C401 C402 -130.7(3) . . . . ?
RU1 P4 C401 C402 -22.2(4) . . . . ?
C411 P4 C401 C406 -66.9(4) . . . . ?
C43 P4 C401 C406 47.2(4) . . . . ?
RU1 P4 C401 C406 155.7(3) . . . . ?
C406 C401 C402 C403 0.6(6) . . . . ?
P4 C401 C402 C403 178.5(3) . . . . ?
C401 C402 C403 C404 0.3(7) . . . . ?
C402 C403 C404 C405 -2.0(8) . . . . ?
C403 C404 C405 C406 2.9(10) . . . . ?
C404 C405 C406 C401 -1.9(9) . . . . ?
C402 C401 C406 C405 0.2(7) . . . . ?
P4 C401 C406 C405 -177.7(4) . . . . ?
C401 P4 C411 C416 128.7(5) . . . . ?
C43 P4 C411 C416 14.7(5) . . . . ?
RU1 P4 C411 C416 -91.4(5) . . . . ?
C401 P4 C411 C412 -56.3(4) . . . . ?
C43 P4 C411 C412 -170.3(4) . . . . ?
RU1 P4 C411 C412 83.6(4) . . . . ?
C416 C411 C412 C413 0.0(8) . . . . ?
P4 C411 C412 C413 -175.2(4) . . . . ?
C411 C412 C413 C414 -0.4(10) . . . . ?
C412 C413 C414 C415 0.2(12) . . . . ?
C413 C414 C415 C416 0.5(13) . . . . ?
C412 C411 C416 C415 0.7(9) . . . . ?
P4 C411 C416 C415 175.7(6) . . . . ?
C414 C415 C416 C411 -1.0(13) . . . . ?
N1 C1 C11A C12A 44.0(9) . . . . ?
C2 C1 C11A C12A -140.2(7) . . . . ?
N1 C1 C11A C16A -133.0(6) . . . . ?
C2 C1 C11A C16A 42.7(8) . . . . ?
C16A C11A C12A C13A -3.7(14) . . . . ?
C1 C11A C12A C13A 179.2(8) . . . . ?
C11A C12A C13A C14A 3.4(16) . . . . ?
C12A C13A C14A C15A -0.7(17) . . . . ?
C13A C14A C15A C16A -1.4(16) . . . . ?
C12A C11A C16A C15A 1.3(11) . . . . ?
C1 C11A C16A C15A 178.5(6) . . . . ?
C14A C15A C16A C11A 1.1(13) . . . . ?
N1 C1 C11B C12B -34(3) . . . . ?
C2 C1 C11B C12B 171.8(18) . . . . ?
N1 C1 C11B C16B 145(4) . . . . ?
C2 C1 C11B C16B -9(5) . . . . ?
C16B C11B C12B C13B 1(2) . . . . ?
C1 C11B C12B C13B -179(4) . . . . ?
C11B C12B C13B C14B 2(2) . . . . ?
C12B C13B C14B C15B -4(4) . . . . ?
C13B C14B C15B C16B 3(5) . . . . ?
C12B C11B C16B C15B -3(4) . . . . ?
C1 C11B C16B C15B 178(4) . . . . ?
C14B C15B C16B C11B 1(5) . . . . ?
N3 C2 C21A C22A -144.4(5) . . . . ?
C1 C2 C21A C22A 29.7(8) . . . . ?
N3 C2 C21A C26A 36.1(8) . . . . ?
C1 C2 C21A C26A -149.8(6) . . . . ?
C26A C21A C22A C23A 1.9(10) . . . . ?
C2 C21A C22A C23A -177.6(6) . . . . ?
C21A C22A C23A C24A 0.3(10) . . . . ?
C22A C23A C24A C25A -2.1(11) . . . . ?
C23A C24A C25A C26A 1.6(12) . . . . ?
C24A C25A C26A C21A 0.7(13) . . . . ?
C22A C21A C26A C25A -2.4(12) . . . . ?
C2 C21A C26A C25A 177.1(7) . . . . ?
N3 C2 C21B C26B -41(3) . . . . ?
C1 C2 C21B C26B 167(3) . . . . ?
N3 C2 C21B C22B 136(2) . . . . ?
C1 C2 C21B C22B -15(4) . . . . ?
C26B C21B C22B C23B -1(3) . . . . ?
C2 C21B C22B C23B -179(3) . . . . ?
C21B C22B C23B C24B -2(2) . . . . ?
C22B C23B C24B C25B 3(5) . . . . ?
C23B C24B C25B C26B -1(7) . . . . ?
C22B C21B C26B C25B 3(6) . . . . ?
C2 C21B C26B C25B -179(4) . . . . ?
C24B C25B C26B C21B -2(8) . . . . ?
