# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ru1-mtz
_database_code_depnum_ccdc_archive 'CCDC 2235452'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_audit_creation_date             2025-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C53 H48 N P4 Ru S2, 1[PF6], 3[H2O]'
_chemical_formula_sum            'C53 H54 F6 N1 O3 P5 Ru1 S2'
_chemical_formula_weight         1187.081
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru -1.23864 0.84050 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.3460(4)
_cell_length_b                   21.2268(7)
_cell_length_c                   22.2419(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.100(1)
_cell_angle_gamma                90
_cell_volume                     5343.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9197
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.63
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1173 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.9438.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             2431.491
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91596
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9995
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -11
_reflns_number_gt                9039
_reflns_number_total             10948
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.4460
_refine_diff_density_min         -0.4130
_refine_diff_density_rms         0.0709
_refine_ls_d_res_high            0.7995
_refine_ls_d_res_low             11.0925
_refine_ls_goodness_of_fit_ref   1.0878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    92
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.0878
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+4.0227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0853
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C3(H3a,H3b), C2(H2a,H2b), C43(H43a,H43b)
2.b Aromatic/amide H refined with riding coordinates:
 C222(H222), C223(H223), C224(H224), C225(H225), C226(H226), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C116(H116), C115(H115),
 C114(H114), C113(H113), C112(H112), C216(H216), C215(H215), C214(H214),
 C213(H213), C212(H212), C416(H416), C415(H415), C414(H414), C413(H413),
 C412(H412), C422(H422), C423(H423), C424(H424), C425(H425), C426(H426),
 C326(H326), C325(H325), C324(H324), C323(H323), C322(H322), C312(H312),
 C313(H313), C314(H314), C315(H315), C316(H316)
;
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_refinement_flags_posn
Ru1 Ru 0.45639(4) 0.73597(2) 0.365092(19) 0.02941(17) Uani 1.000000 .
S1 S 0.43051(6) 0.70069(3) 0.46999(3) 0.04000(15) Uani 1.000000 .
S2 S 0.16193(8) 0.67161(5) 0.47037(4) 0.0740(3) Uani 1.000000 .
P2 P 0.42166(6) 0.83845(3) 0.39565(3) 0.03310(14) Uani 1.000000 .
P1 P 0.42337(6) 0.79703(3) 0.27928(3) 0.03488(15) Uani 1.000000 .
P4 P 0.51742(6) 0.63631(3) 0.32777(3) 0.03362(14) Uani 1.000000 .
P3 P 0.66036(5) 0.73517(3) 0.36745(3) 0.03242(14) Uani 1.000000 .
N1 N 0.27805(18) 0.71026(9) 0.38063(9) 0.0362(5) Uani 1.000000 .
C221 C 0.2829(2) 0.85659(11) 0.42893(12) 0.0385(6) Uani 1.000000 .
C222 C 0.1786(3) 0.86853(15) 0.39480(15) 0.0598(8) Uani 1.000000 .
H222 H 0.1773(3) 0.86737(15) 0.35296(15) 0.0718(10) Uiso 1.000000 R
C223 C 0.0759(3) 0.88224(18) 0.4225(2) 0.0764(11) Uani 1.000000 .
H223 H 0.0064(3) 0.89047(18) 0.3991(2) 0.0916(13) Uiso 1.000000 R
C224 C 0.0761(3) 0.88371(16) 0.4837(2) 0.0749(11) Uani 1.000000 .
H224 H 0.0072(3) 0.89335(16) 0.5020(2) 0.0899(13) Uiso 1.000000 R
C225 C 0.1779(3) 0.87100(15) 0.51823(17) 0.0670(9) Uani 1.000000 .
H225 H 0.1778(3) 0.87160(15) 0.56003(17) 0.0804(11) Uiso 1.000000 R
C226 C 0.2813(3) 0.85721(13) 0.49128(13) 0.0511(7) Uani 1.000000 .
H226 H 0.3500(3) 0.84832(13) 0.51510(13) 0.0614(8) Uiso 1.000000 R
C21 C 0.4150(3) 0.87284(11) 0.31955(11) 0.0420(6) Uani 1.000000 .
H21a H 0.3415(3) 0.89504(11) 0.30945(11) 0.0504(7) Uiso 1.000000 R
H21b H 0.4816(3) 0.90012(11) 0.31345(11) 0.0504(7) Uiso 1.000000 R
C121 C 0.5296(2) 0.80751(13) 0.22200(11) 0.0424(6) Uani 1.000000 .
C122 C 0.5702(3) 0.75499(16) 0.19421(13) 0.0591(8) Uani 1.000000 .
H122 H 0.5430(3) 0.71541(16) 0.20461(13) 0.0709(10) Uiso 1.000000 R
C123 C 0.6516(4) 0.7602(2) 0.15066(16) 0.0789(11) Uani 1.000000 .
H123 H 0.6791(4) 0.7242(2) 0.13232(16) 0.0947(13) Uiso 1.000000 R
C124 C 0.6911(4) 0.8179(3) 0.13489(17) 0.0862(12) Uani 1.000000 .
H124 H 0.7463(4) 0.8214(3) 0.10610(17) 0.1035(15) Uiso 1.000000 R
C125 C 0.6500(4) 0.8702(2) 0.16113(18) 0.0937(14) Uani 1.000000 .
H125 H 0.6766(4) 0.9096(2) 0.14977(18) 0.1124(16) Uiso 1.000000 R
C126 C 0.5691(3) 0.86611(16) 0.20450(15) 0.0694(10) Uani 1.000000 .
H126 H 0.5411(3) 0.90250(16) 0.22192(15) 0.0833(12) Uiso 1.000000 R
C111 C 0.2876(2) 0.79178(13) 0.22998(11) 0.0427(6) Uani 1.000000 .
C116 C 0.2307(3) 0.84545(16) 0.20646(14) 0.0600(8) Uani 1.000000 .
H116 H 0.2564(3) 0.88522(16) 0.21908(14) 0.0720(10) Uiso 1.000000 R
C115 C 0.1359(3) 0.8393(2) 0.16431(16) 0.0817(12) Uani 1.000000 .
H115 H 0.0975(3) 0.8752(2) 0.14907(16) 0.0981(15) Uiso 1.000000 R
C114 C 0.0979(3) 0.7816(3) 0.14472(16) 0.0836(13) Uani 1.000000 .
H114 H 0.0351(3) 0.7783(3) 0.11563(16) 0.1003(15) Uiso 1.000000 R
C113 C 0.1515(4) 0.7289(2) 0.16764(16) 0.0812(12) Uani 1.000000 .
H113 H 0.1248(4) 0.6894(2) 0.15480(16) 0.0975(14) Uiso 1.000000 R
C112 C 0.2469(3) 0.73411(16) 0.21056(13) 0.0592(8) Uani 1.000000 .
H112 H 0.2834(3) 0.69781(16) 0.22619(13) 0.0710(10) Uiso 1.000000 R
C211 C 0.5274(2) 0.88624(12) 0.44129(11) 0.0387(6) Uani 1.000000 .
C216 C 0.5946(3) 0.86044(14) 0.48904(13) 0.0536(7) Uani 1.000000 .
H216 H 0.5851(3) 0.81836(14) 0.49930(13) 0.0644(9) Uiso 1.000000 R
C215 C 0.6769(3) 0.89792(18) 0.52190(16) 0.0745(10) Uani 1.000000 .
H215 H 0.7221(3) 0.88103(18) 0.55453(16) 0.0894(12) Uiso 1.000000 R
C214 C 0.6913(4) 0.95988(18) 0.50602(19) 0.0842(12) Uani 1.000000 .
H214 H 0.7471(4) 0.98457(18) 0.52772(19) 0.1010(14) Uiso 1.000000 R
C213 C 0.6248(4) 0.98547(16) 0.45893(17) 0.0754(10) Uani 1.000000 .
H213 H 0.6358(4) 1.02734(16) 0.44834(17) 0.0904(12) Uiso 1.000000 R
C212 C 0.5411(3) 0.94946(13) 0.42690(14) 0.0548(8) Uani 1.000000 .
H212 H 0.4938(3) 0.96742(13) 0.39561(14) 0.0658(9) Uiso 1.000000 R
C1 C 0.2898(2) 0.69563(12) 0.43709(12) 0.0400(6) Uani 1.000000 .
C3 C 0.0774(3) 0.6830(3) 0.39974(17) 0.0966(15) Uani 1.000000 .
H3a H 0.0388(3) 0.6440(3) 0.38708(17) 0.1159(18) Uiso 1.000000 R
H3b H 0.0169(3) 0.7147(3) 0.40427(17) 0.1159(18) Uiso 1.000000 R
C2 C 0.1577(2) 0.70381(16) 0.35368(14) 0.0568(8) Uani 1.000000 .
H2a H 0.1309(2) 0.74389(16) 0.33684(14) 0.0681(9) Uiso 1.000000 R
H2b H 0.1562(2) 0.67323(16) 0.32123(14) 0.0681(9) Uiso 1.000000 R
C411 C 0.4755(2) 0.59879(11) 0.25480(12) 0.0417(6) Uani 1.000000 .
C416 C 0.3581(3) 0.58163(14) 0.24241(15) 0.0595(8) Uani 1.000000 .
H416 H 0.3026(3) 0.59100(14) 0.26989(15) 0.0714(10) Uiso 1.000000 R
C415 C 0.3236(4) 0.55067(18) 0.18939(19) 0.0819(12) Uani 1.000000 .
H415 H 0.2449(4) 0.53939(18) 0.18105(19) 0.0983(14) Uiso 1.000000 R
C414 C 0.4058(4) 0.53669(18) 0.14916(17) 0.0846(13) Uani 1.000000 .
H414 H 0.3825(4) 0.51604(18) 0.11340(17) 0.1015(15) Uiso 1.000000 R
C413 C 0.5214(4) 0.55269(17) 0.16097(15) 0.0735(11) Uani 1.000000 .
H413 H 0.5764(4) 0.54265(17) 0.13345(15) 0.0882(13) Uiso 1.000000 R
C412 C 0.5572(3) 0.58390(14) 0.21385(13) 0.0545(8) Uani 1.000000 .
H412 H 0.6361(3) 0.59482(14) 0.22179(13) 0.0654(9) Uiso 1.000000 R
C421 C 0.5146(2) 0.56525(11) 0.37394(11) 0.0391(6) Uani 1.000000 .
C422 C 0.6066(3) 0.52264(14) 0.37933(15) 0.0571(8) Uani 1.000000 .
H422 H 0.6765(3) 0.53107(14) 0.36143(15) 0.0685(9) Uiso 1.000000 R
C423 C 0.5948(3) 0.46701(15) 0.41157(16) 0.0686(9) Uani 1.000000 .
H423 H 0.6579(3) 0.43898(15) 0.41595(16) 0.0823(11) Uiso 1.000000 R
C424 C 0.4928(4) 0.45336(14) 0.43653(14) 0.0656(9) Uani 1.000000 .
H424 H 0.4858(4) 0.41588(14) 0.45763(14) 0.0788(11) Uiso 1.000000 R
C425 C 0.4000(3) 0.49429(15) 0.43094(15) 0.0651(9) Uani 1.000000 .
H425 H 0.3296(3) 0.48451(15) 0.44777(15) 0.0781(11) Uiso 1.000000 R
C426 C 0.4110(3) 0.55072(13) 0.39998(13) 0.0497(7) Uani 1.000000 .
H426 H 0.3481(3) 0.57889(13) 0.39679(13) 0.0597(8) Uiso 1.000000 R
C43 C 0.6730(2) 0.66049(12) 0.32576(12) 0.0399(6) Uani 1.000000 .
H43a H 0.7269(2) 0.63103(12) 0.34669(12) 0.0478(7) Uiso 1.000000 R
H43b H 0.6956(2) 0.66706(12) 0.28500(12) 0.0478(7) Uiso 1.000000 R
C321 C 0.7560(2) 0.79088(12) 0.33153(11) 0.0388(6) Uani 1.000000 .
C326 C 0.7407(3) 0.85482(14) 0.33774(14) 0.0517(7) Uani 1.000000 .
H326 H 0.6813(3) 0.86975(14) 0.36074(14) 0.0621(9) Uiso 1.000000 R
C325 C 0.8125(3) 0.89735(16) 0.31017(17) 0.0688(10) Uani 1.000000 .
H325 H 0.7996(3) 0.94040(16) 0.31382(17) 0.0826(11) Uiso 1.000000 R
C324 C 0.9024(3) 0.87599(19) 0.27757(16) 0.0731(10) Uani 1.000000 .
H324 H 0.9510(3) 0.90439(19) 0.25928(16) 0.0877(12) Uiso 1.000000 R
C323 C 0.9202(3) 0.81230(19) 0.27212(15) 0.0701(10) Uani 1.000000 .
H323 H 0.9816(3) 0.79767(19) 0.25029(15) 0.0842(12) Uiso 1.000000 R
C322 C 0.8477(3) 0.76966(15) 0.29882(14) 0.0554(8) Uani 1.000000 .
H322 H 0.8606(3) 0.72665(15) 0.29479(14) 0.0664(9) Uiso 1.000000 R
C311 C 0.7427(2) 0.72087(12) 0.44004(11) 0.0357(5) Uani 1.000000 .
C312 C 0.7204(3) 0.66696(14) 0.47269(13) 0.0496(7) Uani 1.000000 .
H312 H 0.6649(3) 0.63798(14) 0.45706(13) 0.0596(8) Uiso 1.000000 R
C313 C 0.7794(3) 0.65585(16) 0.52793(14) 0.0611(8) Uani 1.000000 .
H313 H 0.7625(3) 0.61974(16) 0.54937(14) 0.0733(10) Uiso 1.000000 R
C314 C 0.8630(3) 0.69742(16) 0.55177(13) 0.0591(8) Uani 1.000000 .
H314 H 0.9038(3) 0.68922(16) 0.58870(13) 0.0709(10) Uiso 1.000000 R
C315 C 0.8852(3) 0.75083(16) 0.52058(14) 0.0629(9) Uani 1.000000 .
H315 H 0.9407(3) 0.77956(16) 0.53675(14) 0.0755(11) Uiso 1.000000 R
C316 C 0.8259(3) 0.76296(14) 0.46475(13) 0.0497(7) Uani 1.000000 .
H316 H 0.8424(3) 0.79957(14) 0.44395(13) 0.0597(8) Uiso 1.000000 R

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Ru1 0.00000053(7) -0.000000109(19) -0.000000083(18) -0.000000008(9)
-0.000000004(6) -0.000000015(9) -0.000000011(9) -0.000000014(4) -0.000000002(4)
-0.000000020(8)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Ru1 0.000000044(6) -0.0000000067(16) 0.0000000010(15) 0.0000000047(5)
0.0000000003(4) 0.0000000035(5) 0.0000000000(4) 0.00000000021(18)
-0.0000000002(2) 0.0000000010(3) -0.0000000004(4) -0.00000000059(19)
0.00000000003(13) 0.00000000073(18) 0.0000000002(4)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.4877(7) . ?
Ru1 P2 2.3210(7) . ?
Ru1 P1 2.3153(7) . ?
Ru1 P4 2.3930(8) . ?
Ru1 P3 2.3111(8) . ?
Ru1 N1 2.148(2) . ?
S1 C1 1.711(3) . ?
S2 C1 1.751(3) . ?
S2 C3 1.798(4) . ?
P2 C221 1.828(3) . ?
P2 C21 1.840(2) . ?
P2 C211 1.823(2) . ?
P1 C21 1.847(3) . ?
P1 C121 1.829(3) . ?
P1 C111 1.830(3) . ?
P4 C411 1.840(3) . ?
P4 C421 1.826(3) . ?
P4 C43 1.841(3) . ?
P3 C43 1.847(2) . ?
P3 C321 1.827(2) . ?
P3 C311 1.832(2) . ?
N1 C1 1.291(3) . ?
N1 C2 1.458(3) . ?
C221 C222 1.383(4) . ?
C221 C226 1.388(4) . ?
C222 H222 0.9300 . ?
C222 C223 1.388(5) . ?
C223 H223 0.9300 . ?
C223 C224 1.361(5) . ?
C224 H224 0.9300 . ?
C224 C225 1.367(5) . ?
C225 H225 0.9300 . ?
C225 C226 1.386(4) . ?
C226 H226 0.9300 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C121 C122 1.370(4) . ?
C121 C126 1.387(4) . ?
C122 H122 0.9300 . ?
C122 C123 1.390(5) . ?
C123 H123 0.9300 . ?
C123 C124 1.358(6) . ?
C124 H124 0.9300 . ?
C124 C125 1.354(6) . ?
C125 H125 0.9300 . ?
C125 C126 1.381(5) . ?
C126 H126 0.9300 . ?
C111 C116 1.393(4) . ?
C111 C112 1.367(4) . ?
C116 H116 0.9300 . ?
C116 C115 1.381(5) . ?
C115 H115 0.9300 . ?
C115 C114 1.360(6) . ?
C114 H114 0.9300 . ?
C114 C113 1.355(6) . ?
C113 H113 0.9300 . ?
C113 C112 1.396(5) . ?
C112 H112 0.9300 . ?
C211 C216 1.376(4) . ?
C211 C212 1.391(4) . ?
C216 H216 0.9300 . ?
C216 C215 1.394(4) . ?
C215 H215 0.9300 . ?
C215 C214 1.375(5) . ?
C214 H214 0.9300 . ?
C214 C213 1.360(5) . ?
C213 H213 0.9300 . ?
C213 C212 1.377(4) . ?
C212 H212 0.9300 . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C2 1.486(5) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C411 C416 1.389(4) . ?
C411 C412 1.381(4) . ?
C416 H416 0.9300 . ?
C416 C415 1.382(4) . ?
C415 H415 0.9300 . ?
C415 C414 1.371(6) . ?
C414 H414 0.9300 . ?
C414 C413 1.362(5) . ?
C413 H413 0.9300 . ?
C413 C412 1.385(4) . ?
C412 H412 0.9300 . ?
C421 C422 1.380(4) . ?
C421 C426 1.382(4) . ?
C422 H422 0.9300 . ?
C422 C423 1.393(4) . ?
C423 H423 0.9300 . ?
C423 C424 1.350(5) . ?
C424 H424 0.9300 . ?
C424 C425 1.364(5) . ?
C425 H425 0.9300 . ?
C425 C426 1.392(4) . ?
C426 H426 0.9300 . ?
C43 H43a 0.9700 . ?
C43 H43b 0.9700 . ?
C321 C326 1.377(4) . ?
C321 C322 1.387(4) . ?
C326 H326 0.9300 . ?
C326 C325 1.388(4) . ?
C325 H325 0.9300 . ?
C325 C324 1.370(5) . ?
C324 H324 0.9300 . ?
C324 C323 1.373(5) . ?
C323 H323 0.9300 . ?
C323 C322 1.385(4) . ?
C322 H322 0.9300 . ?
C311 C312 1.388(4) . ?
C311 C316 1.385(4) . ?
C312 H312 0.9300 . ?
C312 C313 1.377(4) . ?
C313 H313 0.9300 . ?
C313 C314 1.373(4) . ?
C314 H314 0.9300 . ?
C314 C315 1.362(4) . ?
C315 H315 0.9300 . ?
C315 C316 1.393(4) . ?
C316 H316 0.9300 . ?

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
P2 Ru1 S1 88.49(3) . . ?
P1 Ru1 S1 156.73(3) . . ?
P1 Ru1 P2 72.30(2) . . ?
P4 Ru1 S1 96.64(3) . . ?
P4 Ru1 P2 171.69(3) . . ?
P4 Ru1 P1 104.05(3) . . ?
P3 Ru1 S1 99.30(3) . . ?
P3 Ru1 P2 101.01(3) . . ?
P3 Ru1 P1 97.21(3) . . ?
P3 Ru1 P4 71.77(2) . . ?
N1 Ru1 S1 66.22(6) . . ?
N1 Ru1 P2 90.54(6) . . ?
N1 Ru1 P1 100.15(6) . . ?
N1 Ru1 P4 97.50(6) . . ?
N1 Ru1 P3 161.43(6) . . ?
C1 S1 Ru1 77.70(9) . . ?
C3 S2 C1 89.87(15) . . ?
C221 P2 Ru1 119.02(8) . . ?
C21 P2 Ru1 95.69(8) . . ?
C21 P2 C221 107.99(13) . . ?
C211 P2 Ru1 124.46(9) . . ?
C211 P2 C221 102.05(12) . . ?
C211 P2 C21 105.88(12) . . ?
C21 P1 Ru1 95.68(8) . . ?
C121 P1 Ru1 124.49(9) . . ?
C121 P1 C21 106.93(12) . . ?
C111 P1 Ru1 122.66(9) . . ?
C111 P1 C21 105.85(13) . . ?
C111 P1 C121 99.13(12) . . ?
C411 P4 Ru1 128.74(8) . . ?
C421 P4 Ru1 121.18(8) . . ?
C421 P4 C411 97.17(11) . . ?
C43 P4 Ru1 93.64(8) . . ?
C43 P4 C411 106.68(12) . . ?
C43 P4 C421 107.42(12) . . ?
C43 P3 Ru1 96.21(8) . . ?
C321 P3 Ru1 127.62(9) . . ?
C321 P3 C43 105.44(12) . . ?
C311 P3 Ru1 117.91(8) . . ?
C311 P3 C43 104.31(12) . . ?
C311 P3 C321 102.18(11) . . ?
C1 N1 Ru1 100.64(16) . . ?
C2 N1 Ru1 145.41(18) . . ?
C2 N1 C1 113.9(2) . . ?
C222 C221 P2 123.0(2) . . ?
C226 C221 P2 118.7(2) . . ?
C226 C221 C222 118.3(3) . . ?
H222 C222 C221 119.76(18) . . ?
C223 C222 C221 120.5(3) . . ?
C223 C222 H222 119.8(2) . . ?
H223 C223 C222 119.8(2) . . ?
C224 C223 C222 120.5(3) . . ?
C224 C223 H223 119.8(2) . . ?
H224 C224 C223 120.1(2) . . ?
C225 C224 C223 119.8(3) . . ?
C225 C224 H224 120.1(2) . . ?
H225 C225 C224 119.8(2) . . ?
C226 C225 C224 120.4(3) . . ?
C226 C225 H225 119.8(2) . . ?
C225 C226 C221 120.4(3) . . ?
H226 C226 C221 119.80(17) . . ?
H226 C226 C225 119.8(2) . . ?
P1 C21 P2 95.75(11) . . ?
H21a C21 P2 112.60(9) . . ?
H21a C21 P1 112.60(9) . . ?
H21b C21 P2 112.60(9) . . ?
H21b C21 P1 112.60(9) . . ?
H21b C21 H21a 110.1 . . ?
C122 C121 P1 118.3(2) . . ?
C126 C121 P1 123.1(2) . . ?
C126 C121 C122 118.5(3) . . ?
H122 C122 C121 119.64(18) . . ?
C123 C122 C121 120.7(3) . . ?
C123 C122 H122 119.6(2) . . ?
H123 C123 C122 120.0(2) . . ?
C124 C123 C122 120.0(4) . . ?
C124 C123 H123 120.0(2) . . ?
H124 C124 C123 120.0(2) . . ?
C125 C124 C123 119.9(4) . . ?
C125 C124 H124 120.0(2) . . ?
H125 C125 C124 119.5(2) . . ?
C126 C125 C124 121.0(4) . . ?
C126 C125 H125 119.5(2) . . ?
C125 C126 C121 119.8(3) . . ?
H126 C126 C121 120.11(19) . . ?
H126 C126 C125 120.1(2) . . ?
C116 C111 P1 121.5(2) . . ?
C112 C111 P1 119.6(2) . . ?
C112 C111 C116 118.5(3) . . ?
H116 C116 C111 120.16(19) . . ?
C115 C116 C111 119.7(4) . . ?
C115 C116 H116 120.2(2) . . ?
H115 C115 C116 119.5(2) . . ?
C114 C115 C116 121.1(4) . . ?
C114 C115 H115 119.5(2) . . ?
H114 C114 C115 120.0(2) . . ?
C113 C114 C115 119.9(3) . . ?
C113 C114 H114 120.0(2) . . ?
H113 C113 C114 120.1(2) . . ?
C112 C113 C114 119.8(4) . . ?
C112 C113 H113 120.1(2) . . ?
C113 C112 C111 121.0(3) . . ?
H112 C112 C111 119.52(17) . . ?
H112 C112 C113 119.5(2) . . ?
C216 C211 P2 121.0(2) . . ?
C212 C211 P2 119.3(2) . . ?
C212 C211 C216 119.8(3) . . ?
H216 C216 C211 120.29(16) . . ?
C215 C216 C211 119.4(3) . . ?
C215 C216 H216 120.3(2) . . ?
H215 C215 C216 120.0(2) . . ?
C214 C215 C216 119.9(3) . . ?
C214 C215 H215 120.0(2) . . ?
H214 C214 C215 119.6(2) . . ?
C213 C214 C215 120.7(3) . . ?
C213 C214 H214 119.6(2) . . ?
H213 C213 C214 120.0(2) . . ?
C212 C213 C214 120.0(3) . . ?
C212 C213 H213 120.0(2) . . ?
C213 C212 C211 120.1(3) . . ?
H212 C212 C211 119.96(17) . . ?
H212 C212 C213 120.0(2) . . ?
S2 C1 S1 127.83(16) . . ?
N1 C1 S1 115.4(2) . . ?
N1 C1 S2 116.7(2) . . ?
H3a C3 S2 109.86(17) . . ?
H3b C3 S2 109.86(16) . . ?
H3b C3 H3a 108.3 . . ?
C2 C3 S2 109.1(2) . . ?
C2 C3 H3a 109.9(2) . . ?
C2 C3 H3b 109.9(2) . . ?
C3 C2 N1 110.3(3) . . ?
H2a C2 N1 109.59(16) . . ?
H2a C2 C3 109.6(2) . . ?
H2b C2 N1 109.59(16) . . ?
H2b C2 C3 109.6(2) . . ?
H2b C2 H2a 108.1 . . ?
C416 C411 P4 118.2(2) . . ?
C412 C411 P4 122.5(2) . . ?
C412 C411 C416 119.2(3) . . ?
H416 C416 C411 119.88(18) . . ?
C415 C416 C411 120.2(3) . . ?
C415 C416 H416 119.9(2) . . ?
H415 C415 C416 120.2(2) . . ?
C414 C415 C416 119.7(4) . . ?
C414 C415 H415 120.2(2) . . ?
H414 C414 C415 119.6(2) . . ?
C413 C414 C415 120.7(3) . . ?
C413 C414 H414 119.6(2) . . ?
H413 C413 C414 119.9(2) . . ?
C412 C413 C414 120.2(4) . . ?
C412 C413 H413 119.9(2) . . ?
C413 C412 C411 120.0(3) . . ?
H412 C412 C411 120.02(17) . . ?
H412 C412 C413 120.0(2) . . ?
C422 C421 P4 123.1(2) . . ?
C426 C421 P4 118.0(2) . . ?
C426 C421 C422 118.6(3) . . ?
H422 C422 C421 119.98(18) . . ?
C423 C422 C421 120.0(3) . . ?
C423 C422 H422 120.0(2) . . ?
H423 C423 C422 119.7(2) . . ?
C424 C423 C422 120.7(3) . . ?
C424 C423 H423 119.67(19) . . ?
H424 C424 C423 119.84(19) . . ?
C425 C424 C423 120.3(3) . . ?
C425 C424 H424 119.8(2) . . ?
H425 C425 C424 120.1(2) . . ?
C426 C425 C424 119.8(3) . . ?
C426 C425 H425 120.1(2) . . ?
C425 C426 C421 120.6(3) . . ?
H426 C426 C421 119.71(16) . . ?
H426 C426 C425 119.7(2) . . ?
P3 C43 P4 96.80(12) . . ?
H43a C43 P4 112.40(9) . . ?
H43a C43 P3 112.40(9) . . ?
H43b C43 P4 112.40(8) . . ?
H43b C43 P3 112.40(8) . . ?
H43b C43 H43a 110.0 . . ?
C326 C321 P3 120.7(2) . . ?
C322 C321 P3 120.7(2) . . ?
C322 C321 C326 118.5(2) . . ?
H326 C326 C321 119.52(16) . . ?
C325 C326 C321 121.0(3) . . ?
C325 C326 H326 119.5(2) . . ?
H325 C325 C326 120.0(2) . . ?
C324 C325 C326 120.1(3) . . ?
C324 C325 H325 120.0(2) . . ?
H324 C324 C325 120.3(2) . . ?
C323 C324 C325 119.5(3) . . ?
C323 C324 H324 120.3(2) . . ?
H323 C323 C324 119.7(2) . . ?
C322 C323 C324 120.6(3) . . ?
C322 C323 H323 119.7(2) . . ?
C323 C322 C321 120.2(3) . . ?
H322 C322 C321 119.88(17) . . ?
H322 C322 C323 119.9(2) . . ?
C312 C311 P3 119.80(19) . . ?
C316 C311 P3 122.2(2) . . ?
C316 C311 C312 118.0(2) . . ?
H312 C312 C311 119.58(15) . . ?
C313 C312 C311 120.8(3) . . ?
C313 C312 H312 119.58(18) . . ?
H313 C313 C312 119.58(18) . . ?
C314 C313 C312 120.8(3) . . ?
C314 C313 H313 119.58(18) . . ?
H314 C314 C313 120.46(18) . . ?
C315 C314 C313 119.1(3) . . ?
C315 C314 H314 120.46(18) . . ?
H315 C315 C314 119.59(18) . . ?
C316 C315 C314 120.8(3) . . ?
C316 C315 H315 119.59(18) . . ?
C315 C316 C311 120.4(3) . . ?
H316 C316 C311 119.79(16) . . ?
H316 C316 C315 119.79(18) . . ?

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
Ru1 N1 C1 S1 -1.79(12) . . . . ?
Ru1 N1 C1 S2 179.48(8) . . . . ?
Ru1 N1 C2 C3 -178.2(4) . . . . ?
S1 C1 N1 C2 178.4(2) . . . . ?
S2 C1 N1 C2 -0.3(3) . . . . ?
S2 C3 C2 N1 -1.8(4) . . . . ?
P2 C221 C222 C223 -179.8(3) . . . . ?
P2 C221 C226 C225 179.7(2) . . . . ?
P2 C211 C216 C215 178.2(3) . . . . ?
P2 C211 C212 C213 -176.7(3) . . . . ?
P1 C121 C122 C123 -179.6(3) . . . . ?
P1 C121 C126 C125 179.6(3) . . . . ?
P1 C111 C116 C115 173.0(3) . . . . ?
P1 C111 C112 C113 -172.7(3) . . . . ?
P4 C411 C416 C415 -177.0(3) . . . . ?
P4 C411 C412 C413 176.6(3) . . . . ?
P4 C421 C422 C423 -175.0(3) . . . . ?
P4 C421 C426 C425 174.0(2) . . . . ?
P3 C321 C326 C325 -179.5(2) . . . . ?
P3 C321 C322 C323 -179.5(3) . . . . ?
P3 C311 C312 C313 -178.6(2) . . . . ?
P3 C311 C316 C315 178.9(3) . . . . ?
C221 C222 C223 C224 -0.4(4) . . . . ?
C221 C226 C225 C224 0.5(3) . . . . ?
C222 C223 C224 C225 -0.7(4) . . . . ?
C223 C224 C225 C226 0.6(4) . . . . ?
C121 C122 C123 C124 -0.5(4) . . . . ?
C121 C126 C125 C124 0.5(4) . . . . ?
C122 C123 C124 C125 -0.8(5) . . . . ?
C123 C124 C125 C126 0.8(5) . . . . ?
C111 C116 C115 C114 -0.8(4) . . . . ?
C111 C112 C113 C114 -0.1(4) . . . . ?
C116 C115 C114 C113 1.5(4) . . . . ?
C115 C114 C113 C112 -1.1(4) . . . . ?
C211 C216 C215 C214 -0.7(4) . . . . ?
C211 C212 C213 C214 -2.3(4) . . . . ?
C216 C215 C214 C213 0.9(5) . . . . ?
C215 C214 C213 C212 0.6(5) . . . . ?
C411 C416 C415 C414 0.3(4) . . . . ?
C411 C412 C413 C414 0.1(4) . . . . ?
C416 C415 C414 C413 0.3(4) . . . . ?
C415 C414 C413 C412 -0.5(5) . . . . ?
C421 C422 C423 C424 1.7(4) . . . . ?
C421 C426 C425 C424 1.1(3) . . . . ?
C422 C423 C424 C425 -0.6(4) . . . . ?
C423 C424 C425 C426 -0.8(4) . . . . ?
C321 C326 C325 C324 -1.8(4) . . . . ?
C321 C322 C323 C324 -0.1(4) . . . . ?
C326 C325 C324 C323 0.4(4) . . . . ?
C325 C324 C323 C322 0.5(4) . . . . ?
C311 C312 C313 C314 -0.8(4) . . . . ?
C311 C316 C315 C314 0.2(4) . . . . ?
C312 C313 C314 C315 1.4(4) . . . . ?
C313 C314 C315 C316 -1.1(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.083 -0.009 0.458 7.2 0.0 ?
2 0.083 0.009 0.542 7.2 0.0 ?
3 0.000 0.500 0.500 496.8 189.1 '2 PF6,6 H2O'
4 0.500 0.000 0.000 496.8 189.1 '2 PF6,6 H2O'
5 0.417 0.509 0.958 7.2 0.0 ?
6 0.583 0.491 0.042 7.2 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_refine_special_details          'solvent mask was employed'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ru2-mmi
_database_code_depnum_ccdc_archive 'CCDC 2235453'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_ru2-mmi             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: This is likely due to beam-stop. By using Mo radiation and the geometry of our goniometer.
;
# Added during the CSD deposition process: Thursday 06 February 2025 03:58 PM
# end Validation Reply Form

_audit_creation_date             2025-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H49 N2 P4 Ru S, F4 P, 2(F)'
_chemical_formula_sum            'C54 H49 F6 N2 P5 Ru S'
_chemical_formula_weight         1127.93
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.440(3)
_cell_length_b                   12.0353(11)
_cell_length_c                   25.210(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.977(9)
_cell_angle_gamma                90
_cell_volume                     10435.4(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.7920
_cell_measurement_theta_min      2.9140
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37585
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.00   1.00   50.00    --   27.63  54.00  90.00  187
  2  ω    -69.00 118.00   1.00   50.00    --   27.63  54.00-150.00  187
  3  ω    -69.00 -65.00   1.00   50.00    --   27.63  54.00 -30.00    4
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6168
_reflns_number_total             11521
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11521
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      0.998
_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)+(0.0212P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P5-F3 = P5-F6 = P5-F4 = P5-F9 = P5-F1 = P5-F2
 1.65 with sigma of 0.02
 F3-F4 \\sim F6-F9 \\sim F2-F1
 with sigma of 0.05
 P5-F3 \\sim P5-F6 \\sim P5-F4 \\sim P5-F9 \\sim P5-F1 \\sim P5-F2
 with sigma of 0.02
 F3-F6 \\sim F3-F9 \\sim F3-F1 \\sim F3-F2 \\sim F4-F6 \\sim F4-F9 \\sim F4-F1
\\sim F4-F2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P5 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F6 \\sim F9: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P5, F1, F2, F3, F4, F6, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S1(0.6) S1B(0.4) N1(0.6) N1B(0.4) N2(0.5) N2B(0.5) C2(0.6) H2(0.6)
 C2B(0.4) H2B(0.4) C3(0.6) H3(0.6) C3B(0.4) H3B(0.4) C4(0.6) H4A(0.6) H4B(0.6)
 H4C(0.6) C4B(0.4) H4BA(0.4) H4BB(0.4) H4BC(0.4) F1(0.5) F2(0.5) F3(0.5)
 F4(0.5) F5(0.5) F7(0.5) F8(0.5) F10(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C43(H43A,H43B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2B(H2B), C3(H3), C3B(H3B), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C212(H212), C213(H213), C214(H214), C215(H215), C216(H216),
 C222(H222), C223(H223), C224(H224), C225(H225), C226(H226), C312(H312),
 C313(H313), C314(H314), C315(H315), C316(H316), C322(H322), C323(H323),
 C324(H324), C325(H325), C326(H326), C412(H412), C413(H413), C414(H414),
 C415(H415), C416(H416), C422(H422), C423(H423), C424(H424), C425(H425),
 C426(H426)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C4B(H4BA,H4BB,H4BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.37217(2) 0.39944(3) 0.38195(2) 0.04600(12) Uani 1 1 d . . . . .
S1 S 0.43903(10) 0.4734(3) 0.36153(16) 0.0563(9) Uani 0.6 1 d . . P A 1
S1B S 0.35709(15) 0.6069(4) 0.3655(2) 0.0557(11) Uani 0.4 1 d . . P A 2
P1 P 0.31451(3) 0.35669(10) 0.42026(4) 0.0469(3) Uani 1 1 d . . . . .
P2 P 0.38230(3) 0.40910(10) 0.47561(4) 0.0476(3) Uani 1 1 d . . . . .
P3 P 0.38784(4) 0.21766(10) 0.36494(4) 0.0472(3) Uani 1 1 d . . . . .
P4 P 0.35714(4) 0.36414(10) 0.29187(4) 0.0527(3) Uani 1 1 d . . . . .
N1 N 0.3729(3) 0.5710(8) 0.3633(4) 0.054(3) Uani 0.6 1 d . . P A 1
N1B N 0.4208(4) 0.4918(14) 0.3616(7) 0.052(4) Uani 0.4 1 d . . P A 2
N2 N 0.4104(4) 0.6803(19) 0.3242(8) 0.064(4) Uani 0.5 1 d . . P A 1
N2B N 0.4290(4) 0.667(2) 0.3296(9) 0.073(5) Uani 0.5 1 d . . P A 2
C1 C 0.40729(18) 0.5868(5) 0.35009(18) 0.0563(13) Uani 1 1 d . . . . .
C2 C 0.3531(3) 0.6659(9) 0.3460(4) 0.067(3) Uani 0.6 1 d . . P A 1
H2 H 0.326825 0.679118 0.350067 0.080 Uiso 0.6 1 calc R U P A 1
C2B C 0.4639(4) 0.5984(15) 0.3261(6) 0.080(4) Uani 0.4 1 d . . P A 2
H2B H 0.487228 0.622403 0.312889 0.096 Uiso 0.4 1 calc R U P A 2
C3 C 0.3766(4) 0.7341(8) 0.3231(4) 0.087(3) Uani 0.6 1 d . . P A 1
H3 H 0.371039 0.804209 0.309258 0.104 Uiso 0.6 1 calc R U P A 1
C3B C 0.4573(5) 0.4917(15) 0.3453(7) 0.068(5) Uani 0.4 1 d . . P A 2
H3B H 0.474635 0.432455 0.346581 0.081 Uiso 0.4 1 calc R U P A 2
C4 C 0.4490(3) 0.7172(12) 0.2996(5) 0.094(4) Uani 0.6 1 d . . P A 1
H4A H 0.447599 0.701486 0.262232 0.141 Uiso 0.6 1 calc R U P A 1
H4B H 0.470425 0.677288 0.316422 0.141 Uiso 0.6 1 calc R U P A 1
H4C H 0.452762 0.795486 0.305065 0.141 Uiso 0.6 1 calc R U P A 1
C4B C 0.4242(6) 0.7727(15) 0.3148(9) 0.110(7) Uani 0.4 1 d . . P A 2
H4BA H 0.431725 0.781273 0.278895 0.165 Uiso 0.4 1 calc R U P A 2
H4BB H 0.440151 0.819570 0.337807 0.165 Uiso 0.4 1 calc R U P A 2
H4BC H 0.397446 0.793220 0.317050 0.165 Uiso 0.4 1 calc R U P A 2
C21 C 0.33620(12) 0.3380(4) 0.48843(16) 0.0530(12) Uani 1 1 d . . . . .
H21A H 0.321608 0.375516 0.515008 0.064 Uiso 1 1 calc R U . . .
H21B H 0.339896 0.260416 0.497857 0.064 Uiso 1 1 calc R U . . .
C43 C 0.36624(14) 0.2153(3) 0.29683(16) 0.0531(12) Uani 1 1 d . . . . .
H43A H 0.384343 0.189580 0.271288 0.064 Uiso 1 1 calc R U . . .
H43B H 0.342503 0.171918 0.293729 0.064 Uiso 1 1 calc R U . . .
C111 C 0.28313(13) 0.2359(4) 0.40832(17) 0.0492(11) Uani 1 1 d . . . . .
C112 C 0.27522(14) 0.1611(4) 0.44803(18) 0.0605(13) Uani 1 1 d . . . . .
H112 H 0.286291 0.171878 0.482073 0.073 Uiso 1 1 calc R U . . .
C113 C 0.25100(15) 0.0700(4) 0.4380(2) 0.0730(16) Uani 1 1 d . . . . .
H113 H 0.246269 0.019600 0.464888 0.088 Uiso 1 1 calc R U . . .
C114 C 0.23429(17) 0.0558(5) 0.3881(2) 0.0833(18) Uani 1 1 d . . . . .
H114 H 0.218159 -0.004906 0.380990 0.100 Uiso 1 1 calc R U . . .
C115 C 0.24106(16) 0.1301(5) 0.3486(2) 0.0798(17) Uani 1 1 d . . . . .
H115 H 0.228855 0.120830 0.315071 0.096 Uiso 1 1 calc R U . . .
C116 C 0.26579(15) 0.2181(4) 0.35804(19) 0.0653(14) Uani 1 1 d . . . . .
H116 H 0.270987 0.266442 0.330505 0.078 Uiso 1 1 calc R U . . .
C121 C 0.27917(13) 0.4700(4) 0.42622(16) 0.0504(12) Uani 1 1 d . . . . .
C122 C 0.23965(15) 0.4561(4) 0.41544(19) 0.0664(14) Uani 1 1 d . . . . .
H122 H 0.230066 0.386714 0.405156 0.080 Uiso 1 1 calc R U . . .
C123 C 0.21432(16) 0.5441(5) 0.4198(2) 0.0818(18) Uani 1 1 d . . . . .
H123 H 0.187812 0.533626 0.412586 0.098 Uiso 1 1 calc R U . . .
C124 C 0.22811(18) 0.6472(5) 0.4347(2) 0.0809(17) Uani 1 1 d . . . . .
H124 H 0.211033 0.706529 0.437306 0.097 Uiso 1 1 calc R U . . .
C125 C 0.26717(17) 0.6621(4) 0.4456(2) 0.0701(15) Uani 1 1 d . . . . .
H125 H 0.276514 0.731630 0.456086 0.084 Uiso 1 1 calc R U . . .
C126 C 0.29273(15) 0.5746(4) 0.44121(18) 0.0603(13) Uani 1 1 d . . . . .
H126 H 0.319204 0.585744 0.448346 0.072 Uiso 1 1 calc R U . . .
C211 C 0.42132(13) 0.3418(4) 0.51530(17) 0.0489(11) Uani 1 1 d . . . . .
C212 C 0.45884(15) 0.3768(4) 0.5074(2) 0.0709(15) Uani 1 1 d . . . . .
H212 H 0.463008 0.433542 0.483312 0.085 Uiso 1 1 calc R U . . .
C213 C 0.49012(17) 0.3285(6) 0.5348(3) 0.0904(19) Uani 1 1 d . . . . .
H213 H 0.515202 0.352724 0.529090 0.108 Uiso 1 1 calc R U . . .
C214 C 0.48447(19) 0.2453(6) 0.5703(2) 0.093(2) Uani 1 1 d . . . . .
H214 H 0.505677 0.211467 0.588065 0.111 Uiso 1 1 calc R U . . .
C215 C 0.44789(18) 0.2120(5) 0.5798(2) 0.0812(17) Uani 1 1 d . . . . .
H215 H 0.444073 0.156642 0.604681 0.097 Uiso 1 1 calc R U . . .
C216 C 0.41605(15) 0.2598(4) 0.55254(18) 0.0624(13) Uani 1 1 d . . . . .
H216 H 0.391059 0.236480 0.559409 0.075 Uiso 1 1 calc R U . . .
C221 C 0.38132(13) 0.5408(4) 0.51150(17) 0.0500(12) Uani 1 1 d . . . . .
C222 C 0.36446(16) 0.5495(4) 0.55999(19) 0.0707(15) Uani 1 1 d . . . . .
H222 H 0.351420 0.488781 0.573388 0.085 Uiso 1 1 calc R U . . .
C223 C 0.36678(18) 0.6472(5) 0.5887(2) 0.0841(18) Uani 1 1 d . . . . .
H223 H 0.355126 0.652968 0.621022 0.101 Uiso 1 1 calc R U . . .
C224 C 0.38648(18) 0.7356(5) 0.5688(3) 0.0810(18) Uani 1 1 d . . . . .
H224 H 0.388086 0.801562 0.588006 0.097 Uiso 1 1 calc R U . . .
C225 C 0.40364(17) 0.7286(4) 0.5219(3) 0.0796(17) Uani 1 1 d . . . . .
H225 H 0.417370 0.788718 0.509184 0.096 Uiso 1 1 calc R U . . .
C226 C 0.40053(14) 0.6306(4) 0.4928(2) 0.0623(14) Uani 1 1 d . . . . .
H226 H 0.411706 0.626145 0.460024 0.075 Uiso 1 1 calc R U . . .
C311 C 0.43827(14) 0.1775(4) 0.36001(18) 0.0560(13) Uani 1 1 d . . . . .
C312 C 0.46659(17) 0.2245(5) 0.3921(2) 0.0867(18) Uani 1 1 d . . . . .
H312 H 0.459907 0.281321 0.414871 0.104 Uiso 1 1 calc R U . . .
C313 C 0.50471(19) 0.1912(7) 0.3922(3) 0.126(3) Uani 1 1 d . . . . .
H313 H 0.523141 0.225061 0.415096 0.151 Uiso 1 1 calc R U . . .
C314 C 0.5156(2) 0.1107(7) 0.3595(3) 0.122(3) Uani 1 1 d . . . . .
H314 H 0.541456 0.088223 0.359361 0.146 Uiso 1 1 calc R U . . .
C315 C 0.4877(2) 0.0620(6) 0.3264(3) 0.122(3) Uani 1 1 d . . . . .
H315 H 0.494848 0.005696 0.303537 0.146 Uiso 1 1 calc R U . . .
C316 C 0.44901(18) 0.0949(5) 0.3262(2) 0.095(2) Uani 1 1 d . . . . .
H316 H 0.430517 0.061268 0.303264 0.114 Uiso 1 1 calc R U . . .
C321 C 0.37010(13) 0.0960(4) 0.39898(17) 0.0490(11) Uani 1 1 d . . . . .
C322 C 0.38271(15) 0.0812(4) 0.45172(18) 0.0649(14) Uani 1 1 d . . . . .
H322 H 0.400045 0.131864 0.467672 0.078 Uiso 1 1 calc R U . . .
C323 C 0.37004(17) -0.0067(5) 0.4806(2) 0.0780(17) Uani 1 1 d . . . . .
H323 H 0.378368 -0.014680 0.516100 0.094 Uiso 1 1 calc R U . . .
C324 C 0.34507(17) -0.0831(4) 0.4572(2) 0.0769(16) Uani 1 1 d . . . . .
H324 H 0.336710 -0.143616 0.476526 0.092 Uiso 1 1 calc R U . . .
C325 C 0.33261(16) -0.0698(4) 0.4054(2) 0.0780(17) Uani 1 1 d . . . . .
H325 H 0.315715 -0.121702 0.389605 0.094 Uiso 1 1 calc R U . . .
C326 C 0.34455(14) 0.0191(4) 0.37623(19) 0.0611(14) Uani 1 1 d . . . . .
H326 H 0.335418 0.027484 0.341087 0.073 Uiso 1 1 calc R U . . .
C411 C 0.38784(16) 0.4210(4) 0.24228(18) 0.0585(13) Uani 1 1 d . . . . .
C412 C 0.42115(19) 0.3715(5) 0.2286(2) 0.0915(19) Uani 1 1 d . . . . .
H412 H 0.428014 0.303017 0.243418 0.110 Uiso 1 1 calc R U . . .
C413 C 0.4455(2) 0.4213(7) 0.1927(3) 0.120(3) Uani 1 1 d . . . . .
H413 H 0.468453 0.386341 0.184371 0.144 Uiso 1 1 calc R U . . .
C414 C 0.4356(3) 0.5207(7) 0.1700(3) 0.116(3) Uani 1 1 d . . . . .
H414 H 0.451075 0.552266 0.144902 0.139 Uiso 1 1 calc R U . . .
C415 C 0.4030(3) 0.5731(6) 0.1844(2) 0.104(2) Uani 1 1 d . . . . .
H415 H 0.396670 0.642551 0.170248 0.125 Uiso 1 1 calc R U . . .
C416 C 0.37877(18) 0.5232(5) 0.2205(2) 0.0781(17) Uani 1 1 d . . . . .
H416 H 0.356287 0.559606 0.229773 0.094 Uiso 1 1 calc R U . . .
C421 C 0.30818(14) 0.3765(4) 0.26178(17) 0.0547(12) Uani 1 1 d . . . . .
C422 C 0.29440(16) 0.3032(4) 0.22286(18) 0.0676(15) Uani 1 1 d . . . . .
H422 H 0.311262 0.252755 0.208178 0.081 Uiso 1 1 calc R U . . .
C423 C 0.25584(18) 0.3050(5) 0.2059(2) 0.0823(18) Uani 1 1 d . . . . .
H423 H 0.246687 0.255538 0.179805 0.099 Uiso 1 1 calc R U . . .
C424 C 0.23077(18) 0.3790(6) 0.2272(2) 0.0889(19) Uani 1 1 d . . . . .
H424 H 0.204479 0.376977 0.216816 0.107 Uiso 1 1 calc R U . . .
C425 C 0.24417(18) 0.4561(5) 0.2638(2) 0.0832(18) Uani 1 1 d . . . . .
H425 H 0.227421 0.509135 0.276698 0.100 Uiso 1 1 calc R U . . .
C426 C 0.28276(16) 0.4541(4) 0.28130(19) 0.0667(14) Uani 1 1 d . . . . .
H426 H 0.291883 0.505480 0.306524 0.080 Uiso 1 1 calc R U . . .
P5 P 0.12467(5) 0.46291(15) 0.31351(6) 0.0758(4) Uani 1 1 d D U . B 1
F1 F 0.0905(4) 0.5394(14) 0.2941(8) 0.128(6) Uani 0.5 1 d D U P B 1
F2 F 0.1623(4) 0.3914(12) 0.3302(7) 0.116(4) Uani 0.5 1 d D U P B 1
F3 F 0.1000(5) 0.3530(11) 0.3107(7) 0.138(7) Uani 0.5 1 d D U P B 1
F4 F 0.1527(5) 0.5686(9) 0.3189(6) 0.096(4) Uani 0.5 1 d D U P B 1
F6 F 0.13204(12) 0.4567(3) 0.25243(12) 0.1180(13) Uani 1 1 d D U . B 1
F9 F 0.11615(12) 0.4786(3) 0.37418(12) 0.1221(14) Uani 1 1 d D U . B 1
F5 F 0.1620(4) 0.5304(16) 0.3162(8) 0.176(10) Uani 0.5 1 d . . P C 2
F7 F 0.0848(4) 0.4019(13) 0.3057(7) 0.122(5) Uani 0.5 1 d . . P D 2
F8 F 0.1019(5) 0.5761(12) 0.3062(8) 0.145(7) Uani 0.5 1 d . . P E 2
F10 F 0.1446(5) 0.3575(14) 0.3228(10) 0.200(10) Uani 0.5 1 d . . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S1 2.546(4) . ?
Ru1 S1B 2.580(5) . ?
Ru1 P1 2.3108(13) . ?
Ru1 P2 2.3718(12) . ?
Ru1 P3 2.2990(12) . ?
Ru1 P4 2.3415(12) . ?
Ru1 N1 2.117(9) . ?
Ru1 N1B 2.096(17) . ?
S1 C1 1.763(6) . ?
S1B C1 1.808(7) . ?
P1 C21 1.852(4) . ?
P1 C111 1.827(4) . ?
P1 C121 1.840(5) . ?
P2 C21 1.847(4) . ?
P2 C211 1.823(4) . ?
P2 C221 1.827(4) . ?
P3 C43 1.836(4) . ?
P3 C311 1.813(5) . ?
P3 C321 1.819(4) . ?
P4 C43 1.821(4) . ?
P4 C411 1.813(5) . ?
P4 C421 1.819(5) . ?
N1 C1 1.261(10) . ?
N1 C2 1.390(10) . ?
N1B C1 1.262(14) . ?
N1B C3B 1.342(19) . ?
N2 C1 1.31(2) . ?
N2 C3 1.330(19) . ?
N2 C4 1.56(2) . ?
N2B C1 1.34(2) . ?
N2B C2B 1.47(3) . ?
N2B C4B 1.33(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.308(13) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.40(2) . ?
C3 H3 0.9300 . ?
C3B H3B 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C111 C112 1.384(6) . ?
C111 C116 1.389(6) . ?
C112 H112 0.9300 . ?
C112 C113 1.393(6) . ?
C113 H113 0.9300 . ?
C113 C114 1.367(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.368(7) . ?
C115 H115 0.9300 . ?
C115 C116 1.373(6) . ?
C116 H116 0.9300 . ?
C121 C122 1.384(6) . ?
C121 C126 1.388(6) . ?
C122 H122 0.9300 . ?
C122 C123 1.380(6) . ?
C123 H123 0.9300 . ?
C123 C124 1.373(7) . ?
C124 H124 0.9300 . ?
C124 C125 1.371(7) . ?
C125 H125 0.9300 . ?
C125 C126 1.381(6) . ?
C126 H126 0.9300 . ?
C211 C212 1.383(6) . ?
C211 C216 1.381(6) . ?
C212 H212 0.9300 . ?
C212 C213 1.378(7) . ?
C213 H213 0.9300 . ?
C213 C214 1.364(8) . ?
C214 H214 0.9300 . ?
C214 C215 1.354(7) . ?
C215 H215 0.9300 . ?
C215 C216 1.388(6) . ?
C216 H216 0.9300 . ?
C221 C222 1.384(6) . ?
C221 C226 1.364(6) . ?
C222 H222 0.9300 . ?
C222 C223 1.381(7) . ?
C223 H223 0.9300 . ?
C223 C224 1.370(7) . ?
C224 H224 0.9300 . ?
C224 C225 1.353(7) . ?
C225 H225 0.9300 . ?
C225 C226 1.391(6) . ?
C226 H226 0.9300 . ?
C311 C312 1.358(6) . ?
C311 C316 1.373(7) . ?
C312 H312 0.9300 . ?
C312 C313 1.372(8) . ?
C313 H313 0.9300 . ?
C313 C314 1.338(9) . ?
C314 H314 0.9300 . ?
C314 C315 1.372(9) . ?
C315 H315 0.9300 . ?
C315 C316 1.391(8) . ?
C316 H316 0.9300 . ?
C321 C322 1.388(6) . ?
C321 C326 1.381(6) . ?
C322 H322 0.9300 . ?
C322 C323 1.369(6) . ?
C323 H323 0.9300 . ?
C323 C324 1.371(7) . ?
C324 H324 0.9300 . ?
C324 C325 1.362(7) . ?
C325 H325 0.9300 . ?
C325 C326 1.374(6) . ?
C326 H326 0.9300 . ?
C411 C412 1.353(7) . ?
C411 C416 1.377(6) . ?
C412 H412 0.9300 . ?
C412 C413 1.399(8) . ?
C413 H413 0.9300 . ?
C413 C414 1.363(9) . ?
C414 H414 0.9300 . ?
C414 C415 1.353(9) . ?
C415 H415 0.9300 . ?
C415 C416 1.401(7) . ?
C416 H416 0.9300 . ?
C421 C422 1.385(6) . ?
C421 C426 1.388(6) . ?
C422 H422 0.9300 . ?
C422 C423 1.374(7) . ?
C423 H423 0.9300 . ?
C423 C424 1.370(7) . ?
C424 H424 0.9300 . ?
C424 C425 1.371(7) . ?
C425 H425 0.9300 . ?
C425 C426 1.378(7) . ?
C426 H426 0.9300 . ?
P5 F1 1.553(9) . ?
P5 F2 1.594(10) . ?
P5 F3 1.573(10) . ?
P5 F4 1.597(9) . ?
P5 F6 1.575(3) . ?
P5 F9 1.584(3) . ?

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
P1 Ru1 S1 165.50(10) . . ?
P1 Ru1 S1B 96.45(13) . . ?
P1 Ru1 P2 71.33(4) . . ?
P1 Ru1 P4 102.33(5) . . ?
P2 Ru1 S1 95.53(10) . . ?
P2 Ru1 S1B 97.48(12) . . ?
P3 Ru1 S1 94.10(10) . . ?
P3 Ru1 S1B 159.81(12) . . ?
P3 Ru1 P1 94.66(4) . . ?
P3 Ru1 P2 102.03(4) . . ?
P3 Ru1 P4 71.86(4) . . ?
P4 Ru1 S1 91.38(10) . . ?
P4 Ru1 S1B 89.29(12) . . ?
P4 Ru1 P2 171.14(5) . . ?
N1 Ru1 S1 66.0(3) . . ?
N1 Ru1 P1 109.3(3) . . ?
N1 Ru1 P2 99.8(3) . . ?
N1 Ru1 P3 151.7(3) . . ?
N1 Ru1 P4 88.1(3) . . ?
N1B Ru1 S1B 66.7(4) . . ?
N1B Ru1 P1 159.3(4) . . ?
N1B Ru1 P2 98.0(5) . . ?
N1B Ru1 P3 105.1(4) . . ?
N1B Ru1 P4 89.9(5) . . ?
C1 S1 Ru1 75.2(2) . . ?
C1 S1B Ru1 73.6(2) . . ?
C21 P1 Ru1 95.80(14) . . ?
C111 P1 Ru1 128.47(15) . . ?
C111 P1 C21 105.2(2) . . ?
C111 P1 C121 102.4(2) . . ?
C121 P1 Ru1 117.11(16) . . ?
C121 P1 C21 104.5(2) . . ?
C21 P2 Ru1 93.91(13) . . ?
C211 P2 Ru1 126.21(15) . . ?
C211 P2 C21 108.3(2) . . ?
C211 P2 C221 98.37(19) . . ?
C221 P2 Ru1 122.01(15) . . ?
C221 P2 C21 106.1(2) . . ?
C43 P3 Ru1 95.82(14) . . ?
C311 P3 Ru1 120.11(16) . . ?
C311 P3 C43 106.0(2) . . ?
C311 P3 C321 99.5(2) . . ?
C321 P3 Ru1 126.16(15) . . ?
C321 P3 C43 107.4(2) . . ?
C43 P4 Ru1 94.78(13) . . ?
C411 P4 Ru1 119.53(16) . . ?
C411 P4 C43 108.3(2) . . ?
C411 P4 C421 104.1(2) . . ?
C421 P4 Ru1 122.89(16) . . ?
C421 P4 C43 105.2(2) . . ?
C1 N1 Ru1 103.2(5) . . ?
C1 N1 C2 104.1(9) . . ?
C2 N1 Ru1 149.3(9) . . ?
C1 N1B Ru1 104.3(8) . . ?
C1 N1B C3B 105.7(15) . . ?
C3B N1B Ru1 147.9(14) . . ?
C1 N2 C3 109.5(13) . . ?
C1 N2 C4 122.5(15) . . ?
C3 N2 C4 128.0(17) . . ?
C1 N2B C2B 95.1(16) . . ?
C4B N2B C1 137(2) . . ?
C4B N2B C2B 127.6(19) . . ?
N1 C1 S1 115.0(6) . . ?
N1 C1 N2 111.4(9) . . ?
N1B C1 S1B 114.6(8) . . ?
N1B C1 N2B 122.5(12) . . ?
N2 C1 S1 132.9(9) . . ?
N2B C1 S1B 122.9(10) . . ?
N1 C2 H2 124.8 . . ?
C3 C2 N1 110.4(10) . . ?
C3 C2 H2 124.8 . . ?
N2B C2B H2B 124.8 . . ?
C3B C2B N2B 110.4(14) . . ?
C3B C2B H2B 124.8 . . ?
N2 C3 H3 127.8 . . ?
C2 C3 N2 104.3(12) . . ?
C2 C3 H3 127.8 . . ?
N1B C3B C2B 106.2(16) . . ?
N1B C3B H3B 126.9 . . ?
C2B C3B H3B 126.9 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2B C4B H4BA 109.5 . . ?
N2B C4B H4BB 109.5 . . ?
N2B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
P1 C21 H21A 112.7 . . ?
P1 C21 H21B 112.7 . . ?
P2 C21 P1 95.2(2) . . ?
P2 C21 H21A 112.7 . . ?
P2 C21 H21B 112.7 . . ?
H21A C21 H21B 110.2 . . ?
P3 C43 H43A 112.5 . . ?
P3 C43 H43B 112.5 . . ?
P4 C43 P3 96.3(2) . . ?
P4 C43 H43A 112.5 . . ?
P4 C43 H43B 112.5 . . ?
H43A C43 H43B 110.0 . . ?
C112 C111 P1 122.4(4) . . ?
C112 C111 C116 117.9(4) . . ?
C116 C111 P1 119.7(4) . . ?
C111 C112 H112 119.3 . . ?
C111 C112 C113 121.3(5) . . ?
C113 C112 H112 119.3 . . ?
C112 C113 H113 120.5 . . ?
C114 C113 C112 119.0(5) . . ?
C114 C113 H113 120.5 . . ?
C113 C114 H114 119.7 . . ?
C113 C114 C115 120.7(5) . . ?
C115 C114 H114 119.7 . . ?
C114 C115 H115 119.8 . . ?
C114 C115 C116 120.3(5) . . ?
C116 C115 H115 119.8 . . ?
C111 C116 H116 119.6 . . ?
C115 C116 C111 120.7(5) . . ?
C115 C116 H116 119.6 . . ?
C122 C121 P1 122.8(4) . . ?
C122 C121 C126 118.5(4) . . ?
C126 C121 P1 118.7(4) . . ?
C121 C122 H122 119.6 . . ?
C123 C122 C121 120.7(5) . . ?
C123 C122 H122 119.6 . . ?
C122 C123 H123 119.9 . . ?
C124 C123 C122 120.2(5) . . ?
C124 C123 H123 119.9 . . ?
C123 C124 H124 120.2 . . ?
C125 C124 C123 119.7(5) . . ?
C125 C124 H124 120.2 . . ?
C124 C125 H125 119.8 . . ?
C124 C125 C126 120.4(5) . . ?
C126 C125 H125 119.8 . . ?
C121 C126 H126 119.8 . . ?
C125 C126 C121 120.4(5) . . ?
C125 C126 H126 119.8 . . ?
C212 C211 P2 117.0(4) . . ?
C216 C211 P2 124.9(4) . . ?
C216 C211 C212 118.2(5) . . ?
C211 C212 H212 119.6 . . ?
C213 C212 C211 120.8(5) . . ?
C213 C212 H212 119.6 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.3(6) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 120.1 . . ?
C215 C214 C213 119.9(6) . . ?
C215 C214 H214 120.1 . . ?
C214 C215 H215 119.7 . . ?
C214 C215 C216 120.6(5) . . ?
C216 C215 H215 119.7 . . ?
C211 C216 C215 120.3(5) . . ?
C211 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
C222 C221 P2 121.5(4) . . ?
C226 C221 P2 119.6(4) . . ?
C226 C221 C222 118.7(4) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 C221 120.7(5) . . ?
C223 C222 H222 119.6 . . ?
C222 C223 H223 120.4 . . ?
C224 C223 C222 119.1(6) . . ?
C224 C223 H223 120.4 . . ?
C223 C224 H224 119.4 . . ?
C225 C224 C223 121.2(5) . . ?
C225 C224 H224 119.4 . . ?
C224 C225 H225 120.4 . . ?
C224 C225 C226 119.3(5) . . ?
C226 C225 H225 120.4 . . ?
C221 C226 C225 121.0(5) . . ?
C221 C226 H226 119.5 . . ?
C225 C226 H226 119.5 . . ?
C312 C311 P3 120.6(4) . . ?
C312 C311 C316 117.6(5) . . ?
C316 C311 P3 121.7(4) . . ?
C311 C312 H312 118.8 . . ?
C311 C312 C313 122.5(6) . . ?
C313 C312 H312 118.8 . . ?
C312 C313 H313 119.7 . . ?
C314 C313 C312 120.6(7) . . ?
C314 C313 H313 119.7 . . ?
C313 C314 H314 120.9 . . ?
C313 C314 C315 118.3(7) . . ?
C315 C314 H314 120.9 . . ?
C314 C315 H315 119.3 . . ?
C314 C315 C316 121.4(7) . . ?
C316 C315 H315 119.3 . . ?
C311 C316 C315 119.6(6) . . ?
C311 C316 H316 120.2 . . ?
C315 C316 H316 120.2 . . ?
C322 C321 P3 117.3(4) . . ?
C326 C321 P3 124.5(3) . . ?
C326 C321 C322 118.2(4) . . ?
C321 C322 H322 119.5 . . ?
C323 C322 C321 121.1(5) . . ?
C323 C322 H322 119.5 . . ?
C322 C323 H323 120.0 . . ?
C322 C323 C324 120.0(5) . . ?
C324 C323 H323 120.0 . . ?
C323 C324 H324 120.2 . . ?
C325 C324 C323 119.5(5) . . ?
C325 C324 H324 120.2 . . ?
C324 C325 H325 119.4 . . ?
C324 C325 C326 121.2(5) . . ?
C326 C325 H325 119.4 . . ?
C321 C326 H326 120.0 . . ?
C325 C326 C321 120.1(5) . . ?
C325 C326 H326 120.0 . . ?
C412 C411 P4 122.8(4) . . ?
C412 C411 C416 118.0(5) . . ?
C416 C411 P4 119.0(4) . . ?
C411 C412 H412 119.3 . . ?
C411 C412 C413 121.3(6) . . ?
C413 C412 H412 119.3 . . ?
C412 C413 H413 119.9 . . ?
C414 C413 C412 120.2(7) . . ?
C414 C413 H413 119.9 . . ?
C413 C414 H414 120.3 . . ?
C415 C414 C413 119.3(7) . . ?
C415 C414 H414 120.3 . . ?
C414 C415 H415 119.9 . . ?
C414 C415 C416 120.3(7) . . ?
C416 C415 H415 119.9 . . ?
C411 C416 C415 120.8(6) . . ?
C411 C416 H416 119.6 . . ?
C415 C416 H416 119.6 . . ?
C422 C421 P4 121.3(4) . . ?
C422 C421 C426 118.7(5) . . ?
C426 C421 P4 119.7(4) . . ?
C421 C422 H422 120.0 . . ?
C423 C422 C421 120.0(5) . . ?
C423 C422 H422 120.0 . . ?
C422 C423 H423 119.8 . . ?
C424 C423 C422 120.5(5) . . ?
C424 C423 H423 119.8 . . ?
C423 C424 H424 119.8 . . ?
C423 C424 C425 120.5(6) . . ?
C425 C424 H424 119.8 . . ?
C424 C425 H425 120.4 . . ?
C424 C425 C426 119.2(6) . . ?
C426 C425 H425 120.4 . . ?
C421 C426 H426 119.5 . . ?
C425 C426 C421 120.9(5) . . ?
C425 C426 H426 119.5 . . ?
F1 P5 F2 174.7(10) . . ?
F1 P5 F3 94.9(8) . . ?
F1 P5 F4 89.9(8) . . ?
F1 P5 F6 83.0(8) . . ?
F1 P5 F9 93.3(8) . . ?
F2 P5 F4 85.9(7) . . ?
F3 P5 F2 89.4(7) . . ?
F3 P5 F4 175.2(8) . . ?
F3 P5 F6 91.7(7) . . ?
F3 P5 F9 91.0(7) . . ?
F6 P5 F2 93.6(7) . . ?
F6 P5 F4 89.6(6) . . ?
F6 P5 F9 175.6(2) . . ?
F9 P5 F2 89.9(7) . . ?
F9 P5 F4 88.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 N1 7.1(6) . . . . ?
Ru1 S1 C1 N2 -162.4(12) . . . . ?
Ru1 S1B C1 N1B -7.4(9) . . . . ?
Ru1 S1B C1 N2B 174.7(12) . . . . ?
Ru1 P1 C21 P2 16.38(18) . . . . ?
Ru1 P1 C111 C112 118.9(4) . . . . ?
Ru1 P1 C111 C116 -62.2(4) . . . . ?
Ru1 P1 C121 C122 137.9(4) . . . . ?
Ru1 P1 C121 C126 -40.8(4) . . . . ?
Ru1 P2 C21 P1 -15.91(17) . . . . ?
Ru1 P2 C211 C212 64.8(4) . . . . ?
Ru1 P2 C211 C216 -115.6(4) . . . . ?
Ru1 P2 C221 C222 140.7(4) . . . . ?
Ru1 P2 C221 C226 -45.2(4) . . . . ?
Ru1 P3 C43 P4 9.6(2) . . . . ?
Ru1 P3 C311 C312 37.0(5) . . . . ?
Ru1 P3 C311 C316 -146.6(4) . . . . ?
Ru1 P3 C321 C322 -68.5(4) . . . . ?
Ru1 P3 C321 C326 110.3(4) . . . . ?
Ru1 P4 C43 P3 -9.36(19) . . . . ?
Ru1 P4 C411 C412 83.1(5) . . . . ?
Ru1 P4 C411 C416 -91.6(4) . . . . ?
Ru1 P4 C421 C422 -142.7(3) . . . . ?
Ru1 P4 C421 C426 31.3(5) . . . . ?
Ru1 N1 C1 S1 -8.5(7) . . . . ?
Ru1 N1 C1 N2 163.3(10) . . . . ?
Ru1 N1 C2 C3 -152.4(12) . . . . ?
Ru1 N1B C1 S1B 9.0(11) . . . . ?
Ru1 N1B C1 N2B -173.0(12) . . . . ?
Ru1 N1B C3B C2B 161.8(19) . . . . ?
P1 C111 C112 C113 179.6(4) . . . . ?
P1 C111 C116 C115 -177.8(4) . . . . ?
P1 C121 C122 C123 -179.1(4) . . . . ?
P1 C121 C126 C125 179.3(4) . . . . ?
P2 C211 C212 C213 -178.4(4) . . . . ?
P2 C211 C216 C215 178.4(4) . . . . ?
P2 C221 C222 C223 174.6(4) . . . . ?
P2 C221 C226 C225 -173.5(4) . . . . ?
P3 C311 C312 C313 175.5(6) . . . . ?
P3 C311 C316 C315 -175.7(5) . . . . ?
P3 C321 C322 C323 178.5(4) . . . . ?
P3 C321 C326 C325 -179.5(4) . . . . ?
P4 C411 C412 C413 -175.8(5) . . . . ?
P4 C411 C416 C415 176.2(4) . . . . ?
P4 C421 C422 C423 171.3(4) . . . . ?
P4 C421 C426 C425 -171.9(4) . . . . ?
N1 C2 C3 N2 2.5(14) . . . . ?
N2B C2B C3B N1B -1(2) . . . . ?
C1 N1 C2 C3 0.1(12) . . . . ?
C1 N1B C3B C2B 3(2) . . . . ?
C1 N2 C3 C2 -4.1(17) . . . . ?
C1 N2B C2B C3B -0.8(17) . . . . ?
C2 N1 C1 S1 -174.4(6) . . . . ?
C2 N1 C1 N2 -2.7(13) . . . . ?
C2B N2B C1 S1B -178.8(7) . . . . ?
C2B N2B C1 N1B 3.4(19) . . . . ?
C3 N2 C1 S1 174.2(7) . . . . ?
C3 N2 C1 N1 4.4(17) . . . . ?
C3B N1B C1 S1B 177.5(11) . . . . ?
C3B N1B C1 N2B -5(2) . . . . ?
C4 N2 C1 S1 -6(2) . . . . ?
C4 N2 C1 N1 -175.7(13) . . . . ?
C4 N2 C3 C2 176.0(16) . . . . ?
C4B N2B C1 S1B 0(3) . . . . ?
C4B N2B C1 N1B -178(2) . . . . ?
C4B N2B C2B C3B -179(2) . . . . ?
C21 P1 C111 C112 8.4(5) . . . . ?
C21 P1 C111 C116 -172.7(4) . . . . ?
C21 P1 C121 C122 -117.6(4) . . . . ?
C21 P1 C121 C126 63.7(4) . . . . ?
C21 P2 C211 C212 174.1(4) . . . . ?
C21 P2 C211 C216 -6.3(5) . . . . ?
C21 P2 C221 C222 35.3(4) . . . . ?
C21 P2 C221 C226 -150.6(4) . . . . ?
C43 P3 C311 C312 143.7(4) . . . . ?
C43 P3 C311 C316 -39.9(5) . . . . ?
C43 P3 C321 C322 -179.7(4) . . . . ?
C43 P3 C321 C326 -0.9(5) . . . . ?
C43 P4 C411 C412 -23.7(5) . . . . ?
C43 P4 C411 C416 161.7(4) . . . . ?
C43 P4 C421 C422 -36.6(4) . . . . ?
C43 P4 C421 C426 137.4(4) . . . . ?
C111 P1 C21 P2 148.9(2) . . . . ?
C111 P1 C121 C122 -8.0(4) . . . . ?
C111 P1 C121 C126 173.2(4) . . . . ?
C111 C112 C113 C114 -1.1(8) . . . . ?
C112 C111 C116 C115 1.1(8) . . . . ?
C112 C113 C114 C115 -0.3(9) . . . . ?
C113 C114 C115 C116 2.1(9) . . . . ?
C114 C115 C116 C111 -2.5(9) . . . . ?
C116 C111 C112 C113 0.7(7) . . . . ?
C121 P1 C21 P2 -103.6(2) . . . . ?
C121 P1 C111 C112 -100.6(4) . . . . ?
C121 P1 C111 C116 78.2(4) . . . . ?
C121 C122 C123 C124 0.3(8) . . . . ?
C122 C121 C126 C125 0.5(7) . . . . ?
C122 C123 C124 C125 -0.5(9) . . . . ?
C123 C124 C125 C126 0.7(8) . . . . ?
C124 C125 C126 C121 -0.7(8) . . . . ?
C126 C121 C122 C123 -0.3(7) . . . . ?
C211 P2 C21 P1 -146.17(19) . . . . ?
C211 P2 C221 C222 -76.6(4) . . . . ?
C211 P2 C221 C226 97.5(4) . . . . ?
C211 C212 C213 C214 -0.1(9) . . . . ?
C212 C211 C216 C215 -2.0(7) . . . . ?
C212 C213 C214 C215 -1.8(10) . . . . ?
C213 C214 C215 C216 1.7(10) . . . . ?
C214 C215 C216 C211 0.2(9) . . . . ?
C216 C211 C212 C213 2.0(8) . . . . ?
C221 P2 C21 P1 109.0(2) . . . . ?
C221 P2 C211 C212 -75.7(4) . . . . ?
C221 P2 C211 C216 103.8(4) . . . . ?
C221 C222 C223 C224 -0.8(9) . . . . ?
C222 C221 C226 C225 0.8(7) . . . . ?
C222 C223 C224 C225 -0.1(9) . . . . ?
C223 C224 C225 C226 1.3(9) . . . . ?
C224 C225 C226 C221 -1.7(8) . . . . ?
C226 C221 C222 C223 0.4(8) . . . . ?
C311 P3 C43 P4 -114.1(2) . . . . ?
C311 P3 C321 C322 70.2(4) . . . . ?
C311 P3 C321 C326 -111.0(4) . . . . ?
C311 C312 C313 C314 0.8(13) . . . . ?
C312 C311 C316 C315 0.8(9) . . . . ?
C312 C313 C314 C315 -0.3(14) . . . . ?
C313 C314 C315 C316 0.2(13) . . . . ?
C314 C315 C316 C311 -0.4(12) . . . . ?
C316 C311 C312 C313 -1.0(10) . . . . ?
C321 P3 C43 P4 140.4(2) . . . . ?
C321 P3 C311 C312 -105.0(5) . . . . ?
C321 P3 C311 C316 71.4(5) . . . . ?
C321 C322 C323 C324 1.3(9) . . . . ?
C322 C321 C326 C325 -0.7(7) . . . . ?
C322 C323 C324 C325 -1.0(9) . . . . ?
C323 C324 C325 C326 -0.1(9) . . . . ?
C324 C325 C326 C321 1.0(9) . . . . ?
C326 C321 C322 C323 -0.4(8) . . . . ?
C411 P4 C43 P3 113.9(2) . . . . ?
C411 P4 C421 C422 77.2(4) . . . . ?
C411 P4 C421 C426 -108.8(4) . . . . ?
C411 C412 C413 C414 -1.1(11) . . . . ?
C412 C411 C416 C415 1.3(8) . . . . ?
C412 C413 C414 C415 3.0(12) . . . . ?
C413 C414 C415 C416 -2.9(11) . . . . ?
C414 C415 C416 C411 0.7(10) . . . . ?
C416 C411 C412 C413 -1.1(9) . . . . ?
C421 P4 C43 P3 -135.3(2) . . . . ?
C421 P4 C411 C412 -135.2(5) . . . . ?
C421 P4 C411 C416 50.2(5) . . . . ?
C421 C422 C423 C424 0.1(8) . . . . ?
C422 C421 C426 C425 2.3(7) . . . . ?
C422 C423 C424 C425 3.3(9) . . . . ?
C423 C424 C425 C426 -3.8(9) . . . . ?
C424 C425 C426 C421 1.0(8) . . . . ?
C426 C421 C422 C423 -2.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ru3-dmp
_database_code_depnum_ccdc_archive 'CCDC 2235454'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_audit_creation_date             2025-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H49 N4 P4 Ru S, F6 P'
_chemical_formula_sum            'C54 H49 F6 N4 P5 Ru S'
_chemical_formula_weight         1155.95
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4598(3)
_cell_length_b                   11.8082(4)
_cell_length_c                   21.7901(7)
_cell_angle_alpha                103.4800(10)
_cell_angle_beta                 93.5460(10)
_cell_angle_gamma                111.4500(10)
_cell_volume                     2633.31(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.9619.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            101959
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         1.905
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9409
_reflns_number_total             10841
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_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     640
_refine_ls_number_reflns         10841
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.052
_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)+(0.0395P)²+2.5409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 P5-F1 = P5-F6 = P5-F3 = P5-F5 = P5-F2 = P5-F4
 1.65 with sigma of 0.02
 P5-F1 \\sim P5-F6 \\sim P5-F3 \\sim P5-F5 \\sim P5-F2 \\sim P5-F4
 with sigma of 0.02
 F1-F6 \\sim F1-F5 \\sim F1-F2 \\sim F1-F4 \\sim F3-F6 \\sim F3-F5 \\sim F3-F2
\\sim F3-F4
 with sigma of 0.04
 F1-F3 \\sim F6-F5 \\sim F4-F2
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
P5 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P5, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C43(H43A,H43B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116),
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C212(H212),
 C213(H213), C214(H214), C215(H215), C216(H216), C222(H222), C223(H223),
 C224(H224), C225(H225), C226(H226), C312(H312), C313(H313), C314(H314),
 C315(H315), C316(H316), C322(H322), C323(H323), C324(H324), C325(H325),
 C326(H326), C412(H412), C413(H413), C414(H414), C415(H415), C416(H416),
 C422(H422), C423(H423), C424(H424), C425(H425), C426(H426)
5.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66172(2) -0.06098(2) 0.72672(2) 0.02464(6) Uani 1 1 d . . . . .
S1 S 0.59625(6) -0.14079(6) 0.61135(3) 0.03326(14) Uani 1 1 d . . . . .
P1 P 0.77729(6) 0.00692(6) 0.83073(3) 0.02971(13) Uani 1 1 d . . . . .
P2 P 0.87311(6) -0.03225(6) 0.71956(3) 0.03015(13) Uani 1 1 d . . . . .
P3 P 0.66765(6) 0.13637(6) 0.72684(3) 0.02980(13) Uani 1 1 d . . . . .
P4 P 0.45892(6) -0.05960(6) 0.74195(3) 0.03018(13) Uani 1 1 d . . . . .
N1 N 0.58840(18) -0.26775(18) 0.69155(9) 0.0296(4) Uani 1 1 d . . . . .
N2 N 0.5155(2) -0.3940(2) 0.58244(10) 0.0390(5) Uani 1 1 d . . . . .
N3 N 0.4469(3) -0.6105(2) 0.55644(13) 0.0663(8) Uani 1 1 d . . . . .
H3A H 0.434239 -0.610953 0.517049 0.080 Uiso 1 1 calc R U . . .
H3B H 0.430448 -0.680516 0.566297 0.080 Uiso 1 1 calc R U . . .
N4 N 0.5894(3) -0.3571(2) 0.77471(11) 0.0547(7) Uani 1 1 d . . . . .
H4A H 0.620682 -0.282081 0.800457 0.066 Uiso 1 1 calc R U . . .
H4B H 0.574936 -0.421725 0.789399 0.066 Uiso 1 1 calc R U . . .
C1 C 0.5612(2) -0.2850(2) 0.62800(11) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.5634(2) -0.3734(2) 0.71182(12) 0.0370(6) Uani 1 1 d . . . . .
C3 C 0.5130(3) -0.4921(3) 0.66734(14) 0.0479(7) Uani 1 1 d . . . . .
H3 H 0.493377 -0.565406 0.680578 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4929(3) -0.4987(2) 0.60324(14) 0.0435(6) Uani 1 1 d . . . . .
C21 C 0.9346(2) 0.0536(2) 0.80449(12) 0.0353(5) Uani 1 1 d . . . . .
H21A H 0.976464 0.144316 0.811347 0.042 Uiso 1 1 calc R U . . .
H21B H 0.990357 0.022173 0.824010 0.042 Uiso 1 1 calc R U . . .
C43 C 0.5112(2) 0.1118(2) 0.75102(13) 0.0372(6) Uani 1 1 d . . . . .
H43A H 0.457168 0.130714 0.722431 0.045 Uiso 1 1 calc R U . . .
H43B H 0.517782 0.159433 0.794752 0.045 Uiso 1 1 calc R U . . .
C111 C 0.7793(2) -0.0923(2) 0.88452(11) 0.0357(5) Uani 1 1 d . . . . .
C112 C 0.8848(3) -0.1130(3) 0.90365(15) 0.0538(8) Uani 1 1 d . . . . .
H112 H 0.959003 -0.080206 0.887127 0.065 Uiso 1 1 calc R U . . .
C113 C 0.8813(4) -0.1823(4) 0.94732(17) 0.0699(10) Uani 1 1 d . . . . .
H113 H 0.953694 -0.194461 0.960188 0.084 Uiso 1 1 calc R U . . .
C114 C 0.7739(4) -0.2328(3) 0.97160(16) 0.0674(10) Uani 1 1 d . . . . .
H114 H 0.772515 -0.279802 1.000580 0.081 Uiso 1 1 calc R U . . .
C115 C 0.6680(4) -0.2140(3) 0.95312(15) 0.0640(10) Uani 1 1 d . . . . .
H115 H 0.593841 -0.249019 0.969244 0.077 Uiso 1 1 calc R U . . .
C116 C 0.6707(3) -0.1426(3) 0.91020(14) 0.0518(7) Uani 1 1 d . . . . .
H116 H 0.598696 -0.128531 0.898667 0.062 Uiso 1 1 calc R U . . .
C121 C 0.7864(2) 0.1468(2) 0.89225(11) 0.0346(5) Uani 1 1 d . . . . .
C122 C 0.9030(3) 0.2355(2) 0.92691(13) 0.0428(6) Uani 1 1 d . . . . .
H122 H 0.977666 0.226290 0.917551 0.051 Uiso 1 1 calc R U . . .
C123 C 0.9078(3) 0.3372(3) 0.97525(14) 0.0541(8) Uani 1 1 d . . . . .
H123 H 0.985790 0.394796 0.999121 0.065 Uiso 1 1 calc R U . . .
C124 C 0.7993(4) 0.3542(3) 0.98841(15) 0.0581(9) Uani 1 1 d . . . . .
H124 H 0.803917 0.424619 1.020035 0.070 Uiso 1 1 calc R U . . .
C125 C 0.6833(4) 0.2671(3) 0.95483(15) 0.0585(8) Uani 1 1 d . . . . .
H125 H 0.609274 0.278103 0.963862 0.070 Uiso 1 1 calc R U . . .
C126 C 0.6771(3) 0.1623(3) 0.90719(13) 0.0474(7) Uani 1 1 d . . . . .
H126 H 0.598419 0.102199 0.885284 0.057 Uiso 1 1 calc R U . . .
C211 C 0.9733(3) 0.0622(2) 0.67257(13) 0.0384(6) Uani 1 1 d . . . . .
C212 C 1.0950(3) 0.1487(3) 0.69846(17) 0.0611(9) Uani 1 1 d . . . . .
H212 H 1.127513 0.159999 0.740625 0.073 Uiso 1 1 calc R U . . .
C213 C 1.1692(4) 0.2189(4) 0.6618(2) 0.0841(13) Uani 1 1 d . . . . .
H213 H 1.251101 0.277366 0.679606 0.101 Uiso 1 1 calc R U . . .
C214 C 1.1225(4) 0.2027(4) 0.5998(2) 0.0870(13) Uani 1 1 d . . . . .
H214 H 1.172497 0.250426 0.575596 0.104 Uiso 1 1 calc R U . . .
C215 C 1.0026(4) 0.1164(4) 0.57333(19) 0.0808(12) Uani 1 1 d . . . . .
H215 H 0.971353 0.104675 0.530920 0.097 Uiso 1 1 calc R U . . .
C216 C 0.9271(3) 0.0459(3) 0.60974(15) 0.0597(8) Uani 1 1 d . . . . .
H216 H 0.845244 -0.012436 0.591661 0.072 Uiso 1 1 calc R U . . .
C221 C 0.9081(2) -0.1739(3) 0.70509(14) 0.0415(6) Uani 1 1 d . . . . .
C222 C 0.8422(3) -0.2721(3) 0.65214(19) 0.0628(9) Uani 1 1 d . . . . .
H222 H 0.787609 -0.262195 0.622342 0.075 Uiso 1 1 calc R U . . .
C223 C 0.8567(4) -0.3882(4) 0.6426(2) 0.0826(13) Uani 1 1 d . . . . .
H223 H 0.809716 -0.456198 0.607587 0.099 Uiso 1 1 calc R U . . .
C224 C 0.9411(4) -0.3989(4) 0.6859(3) 0.0875(14) Uani 1 1 d . . . . .
H224 H 0.948893 -0.476161 0.680662 0.105 Uiso 1 1 calc R U . . .
C225 C 1.0140(4) -0.2995(4) 0.7363(2) 0.0799(12) Uani 1 1 d . . . . .
H225 H 1.074988 -0.307155 0.763468 0.096 Uiso 1 1 calc R U . . .
C226 C 0.9967(3) -0.1874(3) 0.74689(17) 0.0583(8) Uani 1 1 d . . . . .
H226 H 1.044270 -0.120084 0.782114 0.070 Uiso 1 1 calc R U . . .
C311 C 0.7762(3) 0.2920(2) 0.77664(12) 0.0357(5) Uani 1 1 d . . . . .
C312 C 0.7307(3) 0.3777(3) 0.81067(15) 0.0521(7) Uani 1 1 d . . . . .
H312 H 0.643702 0.355453 0.809059 0.063 Uiso 1 1 calc R U . . .
C313 C 0.8147(4) 0.4957(3) 0.84687(17) 0.0684(10) Uani 1 1 d . . . . .
H313 H 0.783693 0.552377 0.869877 0.082 Uiso 1 1 calc R U . . .
C314 C 0.9432(4) 0.5304(3) 0.84934(16) 0.0647(10) Uani 1 1 d . . . . .
H314 H 0.998720 0.610451 0.873750 0.078 Uiso 1 1 calc R U . . .
C315 C 0.9902(3) 0.4474(3) 0.81588(16) 0.0561(8) Uani 1 1 d . . . . .
H315 H 1.077372 0.470583 0.817830 0.067 Uiso 1 1 calc R U . . .
C316 C 0.9068(3) 0.3291(3) 0.77926(14) 0.0444(6) Uani 1 1 d . . . . .
H316 H 0.938558 0.273454 0.755983 0.053 Uiso 1 1 calc R U . . .
C321 C 0.6557(3) 0.1669(2) 0.64832(12) 0.0349(5) Uani 1 1 d . . . . .
C322 C 0.7628(3) 0.2373(3) 0.62749(14) 0.0536(8) Uani 1 1 d . . . . .
H322 H 0.841387 0.271028 0.653754 0.064 Uiso 1 1 calc R U . . .
C323 C 0.7541(4) 0.2582(4) 0.56755(16) 0.0677(10) Uani 1 1 d . . . . .
H323 H 0.827101 0.305760 0.554115 0.081 Uiso 1 1 calc R U . . .
C324 C 0.6395(3) 0.2098(3) 0.52787(15) 0.0580(8) Uani 1 1 d . . . . .
H324 H 0.634268 0.224585 0.487899 0.070 Uiso 1 1 calc R U . . .
C325 C 0.5324(3) 0.1390(3) 0.54817(14) 0.0538(8) Uani 1 1 d . . . . .
H325 H 0.453996 0.105835 0.521757 0.065 Uiso 1 1 calc R U . . .
C326 C 0.5401(3) 0.1166(3) 0.60757(14) 0.0472(7) Uani 1 1 d . . . . .
H326 H 0.467087 0.067380 0.620349 0.057 Uiso 1 1 calc R U . . .
C411 C 0.3780(2) -0.0892(2) 0.81001(11) 0.0344(5) Uani 1 1 d . . . . .
C412 C 0.3279(3) -0.0070(3) 0.84318(13) 0.0428(6) Uani 1 1 d . . . . .
H412 H 0.334502 0.065082 0.830833 0.051 Uiso 1 1 calc R U . . .
C413 C 0.2681(3) -0.0322(3) 0.89465(15) 0.0557(8) Uani 1 1 d . . . . .
H413 H 0.235343 0.023534 0.916980 0.067 Uiso 1 1 calc R U . . .
C414 C 0.2568(3) -0.1388(4) 0.91293(16) 0.0615(9) Uani 1 1 d . . . . .
H414 H 0.217410 -0.154599 0.947866 0.074 Uiso 1 1 calc R U . . .
C415 C 0.3038(3) -0.2226(3) 0.87942(16) 0.0584(8) Uani 1 1 d . . . . .
H415 H 0.294912 -0.295590 0.891394 0.070 Uiso 1 1 calc R U . . .
C416 C 0.3645(3) -0.1982(3) 0.82785(14) 0.0440(6) Uani 1 1 d . . . . .
H416 H 0.396043 -0.254801 0.805296 0.053 Uiso 1 1 calc R U . . .
C421 C 0.3247(2) -0.1440(3) 0.67629(13) 0.0427(6) Uani 1 1 d . . . . .
C422 C 0.2924(3) -0.2716(3) 0.65005(15) 0.0576(8) Uani 1 1 d . . . . .
H422 H 0.338465 -0.312175 0.665771 0.069 Uiso 1 1 calc R U . . .
C423 C 0.1900(3) -0.3405(4) 0.59967(19) 0.0847(14) Uani 1 1 d . . . . .
H423 H 0.169263 -0.426218 0.581159 0.102 Uiso 1 1 calc R U . . .
C424 C 0.1212(4) -0.2807(6) 0.57817(18) 0.0929(17) Uani 1 1 d . . . . .
H424 H 0.053217 -0.326181 0.544859 0.112 Uiso 1 1 calc R U . . .
C425 C 0.1507(3) -0.1553(5) 0.60474(18) 0.0823(14) Uani 1 1 d . . . . .
H425 H 0.102270 -0.116045 0.589747 0.099 Uiso 1 1 calc R U . . .
C426 C 0.2520(3) -0.0861(4) 0.65382(15) 0.0587(9) Uani 1 1 d . . . . .
H426 H 0.271534 -0.000480 0.671866 0.070 Uiso 1 1 calc R U . . .
P5 P 0.35722(9) -0.61168(9) 0.86485(5) 0.0585(2) Uani 1 1 d D U . . .
F1 F 0.3028(4) -0.5505(4) 0.8214(2) 0.1725(17) Uani 1 1 d D U . . .
F2 F 0.4972(3) -0.5208(3) 0.86596(18) 0.1396(12) Uani 1 1 d D U . . .
F3 F 0.4127(3) -0.6778(3) 0.90525(18) 0.1490(14) Uani 1 1 d D U . . .
F4 F 0.2216(3) -0.7052(5) 0.8624(2) 0.194(2) Uani 1 1 d D U . . .
F5 F 0.3483(5) -0.5254(5) 0.92604(19) 0.201(2) Uani 1 1 d D U . . .
F6 F 0.3684(4) -0.7008(4) 0.80202(16) 0.1641(16) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 S1 2.4323(6) . ?
Ru1 P1 2.3534(6) . ?
Ru1 P2 2.3406(6) . ?
Ru1 P3 2.3058(6) . ?
Ru1 P4 2.3731(6) . ?
Ru1 N1 2.1914(19) . ?
S1 C1 1.731(2) . ?
P1 C21 1.851(2) . ?
P1 C111 1.845(3) . ?
P1 C121 1.833(3) . ?
P2 C21 1.841(3) . ?
P2 C211 1.830(3) . ?
P2 C221 1.822(3) . ?
P3 C43 1.839(3) . ?
P3 C311 1.826(3) . ?
P3 C321 1.836(2) . ?
P4 C43 1.845(3) . ?
P4 C411 1.832(2) . ?
P4 C421 1.830(3) . ?
N1 C1 1.351(3) . ?
N1 C2 1.358(3) . ?
N2 C1 1.328(3) . ?
N2 C4 1.358(4) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C4 1.362(3) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C2 1.337(3) . ?
C2 C3 1.394(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C111 C112 1.377(4) . ?
C111 C116 1.384(4) . ?
C112 H112 0.9300 . ?
C112 C113 1.386(4) . ?
C113 H113 0.9300 . ?
C113 C114 1.356(5) . ?
C114 H114 0.9300 . ?
C114 C115 1.365(5) . ?
C115 H115 0.9300 . ?
C115 C116 1.393(4) . ?
C116 H116 0.9300 . ?
C121 C122 1.391(4) . ?
C121 C126 1.378(4) . ?
C122 H122 0.9300 . ?
C122 C123 1.382(4) . ?
C123 H123 0.9300 . ?
C123 C124 1.367(5) . ?
C124 H124 0.9300 . ?
C124 C125 1.374(5) . ?
C125 H125 0.9300 . ?
C125 C126 1.394(4) . ?
C126 H126 0.9300 . ?
C211 C212 1.378(4) . ?
C211 C216 1.380(4) . ?
C212 H212 0.9300 . ?
C212 C213 1.387(5) . ?
C213 H213 0.9300 . ?
C213 C214 1.365(6) . ?
C214 H214 0.9300 . ?
C214 C215 1.365(6) . ?
C215 H215 0.9300 . ?
C215 C216 1.392(5) . ?
C216 H216 0.9300 . ?
C221 C222 1.369(4) . ?
C221 C226 1.398(4) . ?
C222 H222 0.9300 . ?
C222 C223 1.410(5) . ?
C223 H223 0.9300 . ?
C223 C224 1.369(6) . ?
C224 H224 0.9300 . ?
C224 C225 1.361(6) . ?
C225 H225 0.9300 . ?
C225 C226 1.380(5) . ?
C226 H226 0.9300 . ?
C311 C312 1.389(4) . ?
C311 C316 1.390(4) . ?
C312 H312 0.9300 . ?
C312 C313 1.380(4) . ?
C313 H313 0.9300 . ?
C313 C314 1.370(5) . ?
C314 H314 0.9300 . ?
C314 C315 1.372(5) . ?
C315 H315 0.9300 . ?
C315 C316 1.382(4) . ?
C316 H316 0.9300 . ?
C321 C322 1.379(4) . ?
C321 C326 1.389(4) . ?
C322 H322 0.9300 . ?
C322 C323 1.389(4) . ?
C323 H323 0.9300 . ?
C323 C324 1.371(5) . ?
C324 H324 0.9300 . ?
C324 C325 1.375(5) . ?
C325 H325 0.9300 . ?
C325 C326 1.384(4) . ?
C326 H326 0.9300 . ?
C411 C412 1.387(4) . ?
C411 C416 1.388(4) . ?
C412 H412 0.9300 . ?
C412 C413 1.385(4) . ?
C413 H413 0.9300 . ?
C413 C414 1.371(5) . ?
C414 H414 0.9300 . ?
C414 C415 1.381(5) . ?
C415 H415 0.9300 . ?
C415 C416 1.389(4) . ?
C416 H416 0.9300 . ?
C421 C422 1.378(4) . ?
C421 C426 1.387(4) . ?
C422 H422 0.9300 . ?
C422 C423 1.404(5) . ?
C423 H423 0.9300 . ?
C423 C424 1.362(7) . ?
C424 H424 0.9300 . ?
C424 C425 1.361(7) . ?
C425 H425 0.9300 . ?
C425 C426 1.380(5) . ?
C426 H426 0.9300 . ?
P5 F1 1.544(3) . ?
P5 F2 1.565(3) . ?
P5 F3 1.550(3) . ?
P5 F4 1.532(3) . ?
P5 F5 1.512(3) . ?
P5 F6 1.564(3) . ?

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
P1 Ru1 S1 163.61(2) . . ?
P1 Ru1 P4 104.64(2) . . ?
P2 Ru1 S1 92.85(2) . . ?
P2 Ru1 P1 71.20(2) . . ?
P2 Ru1 P4 171.97(2) . . ?
P3 Ru1 S1 92.19(2) . . ?
P3 Ru1 P1 94.50(2) . . ?
P3 Ru1 P2 101.04(2) . . ?
P3 Ru1 P4 72.12(2) . . ?
P4 Ru1 S1 91.64(2) . . ?
N1 Ru1 S1 66.41(5) . . ?
N1 Ru1 P1 110.01(5) . . ?
N1 Ru1 P2 94.46(5) . . ?
N1 Ru1 P3 154.25(5) . . ?
N1 Ru1 P4 93.44(5) . . ?
C1 S1 Ru1 82.15(8) . . ?
C21 P1 Ru1 94.57(8) . . ?
C111 P1 Ru1 126.94(8) . . ?
C111 P1 C21 106.04(12) . . ?
C121 P1 Ru1 124.16(8) . . ?
C121 P1 C21 104.96(12) . . ?
C121 P1 C111 97.22(11) . . ?
C21 P2 Ru1 95.27(8) . . ?
C211 P2 Ru1 125.29(9) . . ?
C211 P2 C21 107.17(12) . . ?
C221 P2 Ru1 116.48(9) . . ?
C221 P2 C21 106.46(13) . . ?
C221 P2 C211 104.09(12) . . ?
C43 P3 Ru1 96.07(8) . . ?
C311 P3 Ru1 129.33(9) . . ?
C311 P3 C43 106.05(12) . . ?
C311 P3 C321 101.25(11) . . ?
C321 P3 Ru1 116.22(8) . . ?
C321 P3 C43 105.19(12) . . ?
C43 P4 Ru1 93.67(8) . . ?
C411 P4 Ru1 126.80(8) . . ?
C411 P4 C43 106.03(12) . . ?
C421 P4 Ru1 119.75(9) . . ?
C421 P4 C43 108.50(13) . . ?
C421 P4 C411 100.23(12) . . ?
C1 N1 Ru1 101.06(14) . . ?
C1 N1 C2 116.9(2) . . ?
C2 N1 Ru1 142.05(17) . . ?
C1 N2 C4 115.2(2) . . ?
H3A N3 H3B 120.0 . . ?
C4 N3 H3A 120.0 . . ?
C4 N3 H3B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C2 N4 H4A 120.0 . . ?
C2 N4 H4B 120.0 . . ?
N1 C1 S1 110.38(17) . . ?
N2 C1 S1 122.29(19) . . ?
N2 C1 N1 127.3(2) . . ?
N1 C2 C3 119.7(2) . . ?
N4 C2 N1 117.2(2) . . ?
N4 C2 C3 123.1(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
N2 C4 N3 115.2(3) . . ?
N2 C4 C3 122.2(2) . . ?
N3 C4 C3 122.6(3) . . ?
P1 C21 H21A 112.7 . . ?
P1 C21 H21B 112.7 . . ?
P2 C21 P1 95.47(11) . . ?
P2 C21 H21A 112.7 . . ?
P2 C21 H21B 112.7 . . ?
H21A C21 H21B 110.1 . . ?
P3 C43 P4 96.80(12) . . ?
P3 C43 H43A 112.4 . . ?
P3 C43 H43B 112.4 . . ?
P4 C43 H43A 112.4 . . ?
P4 C43 H43B 112.4 . . ?
H43A C43 H43B 110.0 . . ?
C112 C111 P1 123.9(2) . . ?
C112 C111 C116 118.0(3) . . ?
C116 C111 P1 118.0(2) . . ?
C111 C112 H112 119.7 . . ?
C111 C112 C113 120.5(3) . . ?
C113 C112 H112 119.7 . . ?
C112 C113 H113 119.5 . . ?
C114 C113 C112 121.1(3) . . ?
C114 C113 H113 119.5 . . ?
C113 C114 H114 120.3 . . ?
C113 C114 C115 119.4(3) . . ?
C115 C114 H114 120.3 . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.2(3) . . ?
C116 C115 H115 119.9 . . ?
C111 C116 C115 120.7(3) . . ?
C111 C116 H116 119.7 . . ?
C115 C116 H116 119.7 . . ?
C122 C121 P1 120.6(2) . . ?
C126 C121 P1 120.4(2) . . ?
C126 C121 C122 118.9(2) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0(3) . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 119.6 . . ?
C124 C123 C122 120.8(3) . . ?
C124 C123 H123 119.6 . . ?
C123 C124 H124 120.1 . . ?
C123 C124 C125 119.9(3) . . ?
C125 C124 H124 120.1 . . ?
C124 C125 H125 120.1 . . ?
C124 C125 C126 119.8(3) . . ?
C126 C125 H125 120.1 . . ?
C121 C126 C125 120.6(3) . . ?
C121 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
C212 C211 P2 121.3(2) . . ?
C212 C211 C216 119.0(3) . . ?
C216 C211 P2 119.7(2) . . ?
C211 C212 H212 119.9 . . ?
C211 C212 C213 120.2(3) . . ?
C213 C212 H212 119.9 . . ?
C212 C213 H213 119.8 . . ?
C214 C213 C212 120.4(4) . . ?
C214 C213 H213 119.8 . . ?
C213 C214 H214 120.0 . . ?
C213 C214 C215 120.1(3) . . ?
C215 C214 H214 120.0 . . ?
C214 C215 H215 120.0 . . ?
C214 C215 C216 120.1(4) . . ?
C216 C215 H215 120.0 . . ?
C211 C216 C215 120.2(3) . . ?
C211 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
C222 C221 P2 118.4(2) . . ?
C222 C221 C226 119.0(3) . . ?
C226 C221 P2 122.5(2) . . ?
C221 C222 H222 119.9 . . ?
C221 C222 C223 120.2(4) . . ?
C223 C222 H222 119.9 . . ?
C222 C223 H223 120.6 . . ?
C224 C223 C222 118.8(4) . . ?
C224 C223 H223 120.6 . . ?
C223 C224 H224 119.1 . . ?
C225 C224 C223 121.7(4) . . ?
C225 C224 H224 119.1 . . ?
C224 C225 H225 120.3 . . ?
C224 C225 C226 119.4(4) . . ?
C226 C225 H225 120.3 . . ?
C221 C226 H226 119.7 . . ?
C225 C226 C221 120.6(4) . . ?
C225 C226 H226 119.7 . . ?
C312 C311 P3 121.1(2) . . ?
C312 C311 C316 118.5(3) . . ?
C316 C311 P3 120.4(2) . . ?
C311 C312 H312 120.0 . . ?
C313 C312 C311 120.0(3) . . ?
C313 C312 H312 120.0 . . ?
C312 C313 H313 119.6 . . ?
C314 C313 C312 120.8(3) . . ?
C314 C313 H313 119.6 . . ?
C313 C314 H314 119.9 . . ?
C313 C314 C315 120.2(3) . . ?
C315 C314 H314 119.9 . . ?
C314 C315 H315 120.3 . . ?
C314 C315 C316 119.4(3) . . ?
C316 C315 H315 120.3 . . ?
C311 C316 H316 119.4 . . ?
C315 C316 C311 121.1(3) . . ?
C315 C316 H316 119.4 . . ?
C322 C321 P3 120.5(2) . . ?
C322 C321 C326 118.3(2) . . ?
C326 C321 P3 121.2(2) . . ?
C321 C322 H322 119.8 . . ?
C321 C322 C323 120.4(3) . . ?
C323 C322 H322 119.8 . . ?
C322 C323 H323 119.5 . . ?
C324 C323 C322 121.0(3) . . ?
C324 C323 H323 119.5 . . ?
C323 C324 H324 120.6 . . ?
C323 C324 C325 118.9(3) . . ?
C325 C324 H324 120.6 . . ?
C324 C325 H325 119.7 . . ?
C324 C325 C326 120.6(3) . . ?
C326 C325 H325 119.7 . . ?
C321 C326 H326 119.6 . . ?
C325 C326 C321 120.8(3) . . ?
C325 C326 H326 119.6 . . ?
C412 C411 P4 121.8(2) . . ?
C412 C411 C416 119.4(2) . . ?
C416 C411 P4 118.8(2) . . ?
C411 C412 H412 120.0 . . ?
C413 C412 C411 120.1(3) . . ?
C413 C412 H412 120.0 . . ?
C412 C413 H413 119.8 . . ?
C414 C413 C412 120.5(3) . . ?
C414 C413 H413 119.8 . . ?
C413 C414 H414 120.0 . . ?
C413 C414 C415 119.9(3) . . ?
C415 C414 H414 120.0 . . ?
C414 C415 H415 119.9 . . ?
C414 C415 C416 120.1(3) . . ?
C416 C415 H415 119.9 . . ?
C411 C416 C415 119.9(3) . . ?
C411 C416 H416 120.0 . . ?
C415 C416 H416 120.0 . . ?
C422 C421 P4 118.0(2) . . ?
C422 C421 C426 119.1(3) . . ?
C426 C421 P4 122.8(3) . . ?
C421 C422 H422 119.9 . . ?
C421 C422 C423 120.1(4) . . ?
C423 C422 H422 119.9 . . ?
C422 C423 H423 120.3 . . ?
C424 C423 C422 119.3(4) . . ?
C424 C423 H423 120.3 . . ?
C423 C424 H424 119.5 . . ?
C425 C424 C423 120.9(4) . . ?
C425 C424 H424 119.5 . . ?
C424 C425 H425 119.9 . . ?
C424 C425 C426 120.3(4) . . ?
C426 C425 H425 119.9 . . ?
C421 C426 H426 119.9 . . ?
C425 C426 C421 120.1(4) . . ?
C425 C426 H426 119.9 . . ?
F1 P5 F2 92.3(2) . . ?
F1 P5 F3 176.9(2) . . ?
F1 P5 F6 86.8(2) . . ?
F3 P5 F2 87.5(2) . . ?
F3 P5 F6 90.2(2) . . ?
F4 P5 F1 88.8(3) . . ?
F4 P5 F2 177.7(3) . . ?
F4 P5 F3 91.3(2) . . ?
F4 P5 F6 90.2(3) . . ?
F5 P5 F1 93.9(3) . . ?
F5 P5 F2 91.6(3) . . ?
F5 P5 F3 89.2(3) . . ?
F5 P5 F4 90.4(3) . . ?
F5 P5 F6 179.2(2) . . ?
F6 P5 F2 87.8(2) . . ?

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
Ru1 S1 C1 N1 0.61(15) . . . . ?
Ru1 S1 C1 N2 -178.7(2) . . . . ?
Ru1 P1 C21 P2 -15.50(10) . . . . ?
Ru1 P1 C111 C112 114.0(2) . . . . ?
Ru1 P1 C111 C116 -70.0(2) . . . . ?
Ru1 P1 C121 C122 -131.40(19) . . . . ?
Ru1 P1 C121 C126 52.0(2) . . . . ?
Ru1 P2 C21 P1 15.60(10) . . . . ?
Ru1 P2 C211 C212 132.3(2) . . . . ?
Ru1 P2 C211 C216 -48.5(3) . . . . ?
Ru1 P2 C221 C222 56.6(3) . . . . ?
Ru1 P2 C221 C226 -121.4(2) . . . . ?
Ru1 P3 C43 P4 -9.83(11) . . . . ?
Ru1 P3 C311 C312 -127.4(2) . . . . ?
Ru1 P3 C311 C316 55.1(2) . . . . ?
Ru1 P3 C321 C322 -101.5(2) . . . . ?
Ru1 P3 C321 C326 76.4(2) . . . . ?
Ru1 P4 C43 P3 9.51(10) . . . . ?
Ru1 P4 C411 C412 129.2(2) . . . . ?
Ru1 P4 C411 C416 -52.1(2) . . . . ?
Ru1 P4 C421 C422 57.5(3) . . . . ?
Ru1 P4 C421 C426 -125.1(2) . . . . ?
Ru1 N1 C1 S1 -0.69(17) . . . . ?
Ru1 N1 C1 N2 178.5(2) . . . . ?
Ru1 N1 C2 N4 -0.4(4) . . . . ?
Ru1 N1 C2 C3 179.8(2) . . . . ?
P1 C111 C112 C113 176.0(3) . . . . ?
P1 C111 C116 C115 -177.4(2) . . . . ?
P1 C121 C122 C123 -176.9(2) . . . . ?
P1 C121 C126 C125 178.7(2) . . . . ?
P2 C211 C212 C213 179.9(3) . . . . ?
P2 C211 C216 C215 -179.5(3) . . . . ?
P2 C221 C222 C223 -173.4(3) . . . . ?
P2 C221 C226 C225 175.6(3) . . . . ?
P3 C311 C312 C313 -178.6(3) . . . . ?
P3 C311 C316 C315 178.9(2) . . . . ?
P3 C321 C322 C323 178.7(3) . . . . ?
P3 C321 C326 C325 -179.2(2) . . . . ?
P4 C411 C412 C413 -179.6(2) . . . . ?
P4 C411 C416 C415 179.8(2) . . . . ?
P4 C421 C422 C423 179.9(3) . . . . ?
P4 C421 C426 C425 -179.0(2) . . . . ?
N1 C2 C3 C4 1.7(4) . . . . ?
N4 C2 C3 C4 -178.2(3) . . . . ?
C1 N1 C2 N4 -179.6(2) . . . . ?
C1 N1 C2 C3 0.5(4) . . . . ?
C1 N2 C4 N3 -179.5(3) . . . . ?
C1 N2 C4 C3 1.6(4) . . . . ?
C2 N1 C1 S1 178.86(18) . . . . ?
C2 N1 C1 N2 -1.9(4) . . . . ?
C2 C3 C4 N2 -2.8(5) . . . . ?
C2 C3 C4 N3 178.4(3) . . . . ?
C4 N2 C1 S1 -179.99(19) . . . . ?
C4 N2 C1 N1 0.9(4) . . . . ?
C21 P1 C111 C112 5.4(3) . . . . ?
C21 P1 C111 C116 -178.7(2) . . . . ?
C21 P1 C121 C122 -25.1(2) . . . . ?
C21 P1 C121 C126 158.3(2) . . . . ?
C21 P2 C211 C212 22.6(3) . . . . ?
C21 P2 C211 C216 -158.1(2) . . . . ?
C21 P2 C221 C222 161.3(2) . . . . ?
C21 P2 C221 C226 -16.7(3) . . . . ?
C43 P3 C311 C312 -15.2(3) . . . . ?
C43 P3 C311 C316 167.4(2) . . . . ?
C43 P3 C321 C322 153.7(2) . . . . ?
C43 P3 C321 C326 -28.5(2) . . . . ?
C43 P4 C411 C412 21.9(2) . . . . ?
C43 P4 C411 C416 -159.4(2) . . . . ?
C43 P4 C421 C422 163.1(2) . . . . ?
C43 P4 C421 C426 -19.5(3) . . . . ?
C111 P1 C21 P2 115.06(12) . . . . ?
C111 P1 C121 C122 83.7(2) . . . . ?
C111 P1 C121 C126 -92.9(2) . . . . ?
C111 C112 C113 C114 0.9(6) . . . . ?
C112 C111 C116 C115 -1.2(4) . . . . ?
C112 C113 C114 C115 -0.6(6) . . . . ?
C113 C114 C115 C116 -0.6(5) . . . . ?
C114 C115 C116 C111 1.6(5) . . . . ?
C116 C111 C112 C113 0.0(5) . . . . ?
C121 P1 C21 P2 -142.69(11) . . . . ?
C121 P1 C111 C112 -102.5(3) . . . . ?
C121 P1 C111 C116 73.4(2) . . . . ?
C121 C122 C123 C124 -1.9(4) . . . . ?
C122 C121 C126 C125 2.0(4) . . . . ?
C122 C123 C124 C125 2.3(5) . . . . ?
C123 C124 C125 C126 -0.4(5) . . . . ?
C124 C125 C126 C121 -1.7(5) . . . . ?
C126 C121 C122 C123 -0.2(4) . . . . ?
C211 P2 C21 P1 145.08(12) . . . . ?
C211 P2 C221 C222 -85.6(3) . . . . ?
C211 P2 C221 C226 96.4(3) . . . . ?
C211 C212 C213 C214 -0.2(7) . . . . ?
C212 C211 C216 C215 -0.2(5) . . . . ?
C212 C213 C214 C215 -0.4(7) . . . . ?
C213 C214 C215 C216 0.8(7) . . . . ?
C214 C215 C216 C211 -0.4(6) . . . . ?
C216 C211 C212 C213 0.6(5) . . . . ?
C221 P2 C21 P1 -104.01(13) . . . . ?
C221 P2 C211 C212 -89.9(3) . . . . ?
C221 P2 C211 C216 89.3(3) . . . . ?
C221 C222 C223 C224 -2.4(6) . . . . ?
C222 C221 C226 C225 -2.4(5) . . . . ?
C222 C223 C224 C225 -2.2(6) . . . . ?
C223 C224 C225 C226 4.5(6) . . . . ?
C224 C225 C226 C221 -2.1(6) . . . . ?
C226 C221 C222 C223 4.7(5) . . . . ?
C311 P3 C43 P4 -143.77(11) . . . . ?
C311 P3 C321 C322 43.5(3) . . . . ?
C311 P3 C321 C326 -138.7(2) . . . . ?
C311 C312 C313 C314 0.6(5) . . . . ?
C312 C311 C316 C315 1.4(4) . . . . ?
C312 C313 C314 C315 -0.3(6) . . . . ?
C313 C314 C315 C316 0.6(5) . . . . ?
C314 C315 C316 C311 -1.1(5) . . . . ?
C316 C311 C312 C313 -1.1(5) . . . . ?
C321 P3 C43 P4 109.47(12) . . . . ?
C321 P3 C311 C312 94.4(2) . . . . ?
C321 P3 C311 C316 -83.0(2) . . . . ?
C321 C322 C323 C324 0.1(6) . . . . ?
C322 C321 C326 C325 -1.4(4) . . . . ?
C322 C323 C324 C325 -0.4(6) . . . . ?
C323 C324 C325 C326 -0.2(5) . . . . ?
C324 C325 C326 C321 1.1(5) . . . . ?
C326 C321 C322 C323 0.8(5) . . . . ?
C411 P4 C43 P3 139.52(12) . . . . ?
C411 P4 C421 C422 -86.1(2) . . . . ?
C411 P4 C421 C426 91.3(3) . . . . ?
C411 C412 C413 C414 -0.6(5) . . . . ?
C412 C411 C416 C415 -1.5(4) . . . . ?
C412 C413 C414 C415 -0.8(5) . . . . ?
C413 C414 C415 C416 1.1(5) . . . . ?
C414 C415 C416 C411 0.1(5) . . . . ?
C416 C411 C412 C413 1.7(4) . . . . ?
C421 P4 C43 P3 -113.56(13) . . . . ?
C421 P4 C411 C412 -90.9(2) . . . . ?
C421 P4 C411 C416 87.8(2) . . . . ?
C421 C422 C423 C424 -1.6(5) . . . . ?
C422 C421 C426 C425 -1.6(4) . . . . ?
C422 C423 C424 C425 0.1(6) . . . . ?
C423 C424 C425 C426 0.6(6) . . . . ?
C424 C425 C426 C421 0.2(5) . . . . ?
C426 C421 C422 C423 2.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
