# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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-nadija
_database_code_depnum_ccdc_archive 'CCDC 2355448'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_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         'C58 H50 Cl N2 O P4 Ru S, F6 P, 2.6[H2O]'
_chemical_formula_sum            'C58 H55.20 Cl F6 N2 O3.60 P5 Ru S'
_chemical_formula_weight         1275.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'RU1 C20 H20 P3 F6 S1 N3'
_chemical_oxdiff_usercomment     'Cristal NAD'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   17.7150(2)
_cell_length_b                   11.48250(12)
_cell_length_c                   28.1918(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.3892(12)
_cell_angle_gamma                90
_cell_volume                     5657.75(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9610
_cell_measurement_theta_min      1.9120
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43832
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         1.919
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00   5.00   0.50   92.58    --   -4.60 -27.00 -59.00   68
  2  ω    -78.00 -46.00   0.50   92.58    --   -4.60 -27.00 -59.00   64
  3  ω    -23.00   2.00   0.50   92.58    --   -4.60 -99.00-180.00   50
  4  ω    -15.00  24.00   0.50   92.58    --   -4.60 -99.00 -60.00   78
  5  ω    -17.00  20.00   0.50   92.58    --   -4.60 -99.00-120.00   74
  6  ω    -14.00  68.00   0.50   92.58    --   -4.60  27.00 103.00  164
  7  ω    -20.00   5.00   0.50   92.58    --    5.15 -19.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0343481000
_diffrn_orient_matrix_UB_12      0.0202463000
_diffrn_orient_matrix_UB_13      0.0070426000
_diffrn_orient_matrix_UB_21      -0.0162241000
_diffrn_orient_matrix_UB_22      0.0080617000
_diffrn_orient_matrix_UB_23      -0.0244940000
_diffrn_orient_matrix_UB_31      -0.0142919000
_diffrn_orient_matrix_UB_32      -0.0578044000
_diffrn_orient_matrix_UB_33      -0.0009419000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9724
_reflns_number_total             10730
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10730
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+15.3108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1047
_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) groups
2. Uiso/Uaniso restraints and constraints
C420 \\sim C430 \\sim C431 \\sim C432 \\sim C433 \\sim C434: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C211 \\sim C231 \\sim C232 \\sim C233 \\sim C234 \\sim C235: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C221 \\sim C241 \\sim C242 \\sim C243 \\sim C244 \\sim C245: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C212(0.5) H212(0.5) C213(0.5) H213(0.5) C214(0.5) H214(0.5)
 C215(0.5) H215(0.5) C216(0.5) H216(0.5) C222(0.5) H222(0.5) C223(0.5)
 H223(0.5) C224(0.5) H224(0.5) C225(0.5) H225(0.5) C226(0.5) H226(0.5)
 C231(0.5) H231(0.5) C232(0.5) H232(0.5) C233(0.5) H233(0.5) C234(0.5)
 H234(0.5) C235(0.5) H235(0.5) C241(0.5) H241(0.5) C242(0.5) H242(0.5)
 C243(0.5) H243(0.5) C244(0.5) H244(0.5) C245(0.5) H245(0.5) C421(0.5)
 H421(0.5) C422(0.5) H422(0.5) C423(0.5) H423(0.5) C424(0.5) H424(0.5)
 C425(0.5) H425(0.5) C430(0.5) H430(0.5) C431(0.5) H431(0.5) C432(0.5)
 H432(0.5) C433(0.5) H433(0.5) C434(0.5) H434(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C60(H60A,H60B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C7(H7), 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),
 C231(H231), C232(H232), C233(H233), C234(H234), C235(H235), C241(H241),
 C242(H242), C243(H243), C244(H244), C245(H245), C311(H311), C312(H312),
 C313(H313), C314(H314), C315(H315), C321(H321), C322(H322), C323(H323),
 C324(H324), C325(H325), C411(H411), C412(H412), C413(H413), C414(H414),
 C415(H415), C421(H421), C422(H422), C423(H423), C424(H424), C425(H425),
 C430(H430), C431(H431), C432(H432), C433(H433), C434(H434)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.75494(2) 0.63047(2) 0.62825(2) 0.01551(7) Uani 1 1 d . . . . .
Cl1 Cl 0.67003(4) 0.46300(7) 0.60548(3) 0.02710(17) Uani 1 1 d . . . . .
S1 S 0.67484(7) 0.69037(10) 0.68603(4) 0.0470(3) Uani 1 1 d . . . A 1
P1 P 0.79885(4) 0.60575(7) 0.55470(3) 0.01648(16) Uani 1 1 d . . . . .
P2 P 0.68279(4) 0.74794(6) 0.56985(3) 0.01622(15) Uani 1 1 d . . . . .
P3 P 0.84537(4) 0.52752(7) 0.68503(3) 0.01940(16) Uani 1 1 d . . . . .
P4 P 0.85392(4) 0.75701(7) 0.65715(3) 0.01737(16) Uani 1 1 d . . . . .
O1 O 0.6351(2) 0.2700(3) 0.72131(14) 0.0691(10) Uani 1 1 d . . . A 1
N1 N 0.6477(2) 0.4667(3) 0.70899(13) 0.0472(9) Uani 1 1 d . . . A 1
H1 H 0.664542 0.450067 0.682857 0.057 Uiso 1 1 calc R U . A 1
N2 N 0.6148(2) 0.6112(4) 0.75878(13) 0.0595(12) Uani 1 1 d . . . A 1
H2 H 0.611181 0.683554 0.765948 0.071 Uiso 1 1 calc R U . A 1
C1 C 0.6442(2) 0.5797(5) 0.71980(14) 0.0466(11) Uani 1 1 d . . . A 1
C2 C 0.6267(3) 0.3716(5) 0.73596(18) 0.0593(12) Uani 1 1 d . . . A 1
C3 C 0.5977(3) 0.4057(6) 0.77815(18) 0.0641(13) Uani 1 1 d . U . A 1
C4 C 0.5748(3) 0.3164(7) 0.8092(2) 0.0800(18) Uani 1 1 d . U . A 1
H4 H 0.580023 0.237622 0.802831 0.096 Uiso 1 1 calc R U . A 1
C5 C 0.5453(4) 0.3537(7) 0.8482(2) 0.095(2) Uani 1 1 d . U . A 1
H5 H 0.532110 0.298832 0.869747 0.114 Uiso 1 1 calc R U . A 1
C6 C 0.5343(4) 0.4725(7) 0.8570(2) 0.093(2) Uani 1 1 d . U . A 1
H6 H 0.510146 0.492237 0.882836 0.112 Uiso 1 1 calc R U . A 1
C7 C 0.5584(3) 0.5669(7) 0.82802(17) 0.085(2) Uani 1 1 d . U . A 1
H7 H 0.554166 0.645786 0.834577 0.102 Uiso 1 1 calc R U . A 1
C8 C 0.5891(2) 0.5215(6) 0.78873(16) 0.0622(14) Uani 1 1 d . U . A 1
C50 C 0.74571(17) 0.7301(3) 0.52473(11) 0.0199(6) Uani 1 1 d . . . . .
H50A H 0.777980 0.797465 0.522549 0.024 Uiso 1 1 calc R U . . .
H50B H 0.717871 0.710379 0.493209 0.024 Uiso 1 1 calc R U . . .
C60 C 0.91786(17) 0.6426(3) 0.68754(11) 0.0218(6) Uani 1 1 d . . . . .
H60A H 0.958465 0.622291 0.669748 0.026 Uiso 1 1 calc R U . . .
H60B H 0.939462 0.663565 0.720272 0.026 Uiso 1 1 calc R U . . .
C111 C 0.77137(16) 0.4795(3) 0.51579(11) 0.0195(6) Uani 1 1 d . . . . .
C112 C 0.74215(18) 0.4900(3) 0.46706(11) 0.0244(7) Uani 1 1 d . . . . .
H112 H 0.730366 0.563155 0.453762 0.029 Uiso 1 1 calc R U . . .
C113 C 0.73050(19) 0.3910(3) 0.43810(12) 0.0304(7) Uani 1 1 d . . . . .
H113 H 0.709954 0.398548 0.405726 0.037 Uiso 1 1 calc R U . . .
C114 C 0.7491(2) 0.2824(3) 0.45692(13) 0.0338(8) Uani 1 1 d . . . . .
H114 H 0.741607 0.216925 0.437309 0.041 Uiso 1 1 calc R U . . .
C115 C 0.7789(2) 0.2710(3) 0.50512(14) 0.0348(8) Uani 1 1 d . . . . .
H115 H 0.791805 0.197708 0.517933 0.042 Uiso 1 1 calc R U . . .
C116 C 0.78954(19) 0.3687(3) 0.53452(12) 0.0267(7) Uani 1 1 d . . . . .
H116 H 0.808995 0.360080 0.567017 0.032 Uiso 1 1 calc R U . . .
C121 C 0.89834(17) 0.6186(3) 0.54584(11) 0.0203(6) Uani 1 1 d . . . . .
C122 C 0.92173(19) 0.6938(3) 0.51217(12) 0.0257(7) Uani 1 1 d . . . . .
H122 H 0.886651 0.742692 0.493782 0.031 Uiso 1 1 calc R U . . .
C123 C 0.9982(2) 0.6946(3) 0.50650(14) 0.0341(8) Uani 1 1 d . . . . .
H123 H 1.014537 0.745373 0.484564 0.041 Uiso 1 1 calc R U . . .
C124 C 1.05029(19) 0.6202(4) 0.53335(14) 0.0367(8) Uani 1 1 d . . . . .
H124 H 1.101407 0.621854 0.529455 0.044 Uiso 1 1 calc R U . . .
C125 C 1.02667(19) 0.5438(3) 0.56582(13) 0.0344(8) Uani 1 1 d . . . . .
H125 H 1.061524 0.493245 0.583440 0.041 Uiso 1 1 calc R U . . .
C126 C 0.95076(18) 0.5431(3) 0.57191(12) 0.0250(7) Uani 1 1 d . . . . .
H126 H 0.934648 0.491554 0.593672 0.030 Uiso 1 1 calc R U . . .
C211 C 0.6662(2) 0.9030(3) 0.57618(13) 0.0307(7) Uani 1 1 d . U . . .
C212 C 0.6173(5) 0.9339(7) 0.6100(3) 0.044(2) Uani 0.5 1 d . U P B 1
H212 H 0.599053 0.876624 0.628508 0.052 Uiso 0.5 1 calc R U P B 1
C213 C 0.5968(6) 1.0517(9) 0.6152(4) 0.066(3) Uani 0.5 1 d . U P B 1
H213 H 0.570425 1.074298 0.639596 0.079 Uiso 0.5 1 calc R U P B 1
C214 C 0.6175(8) 1.1346(10) 0.5823(6) 0.073(4) Uani 0.5 1 d . U P B 1
H214 H 0.604192 1.212505 0.584505 0.088 Uiso 0.5 1 calc R U P B 1
C215 C 0.6540(16) 1.101(2) 0.5504(9) 0.066(6) Uani 0.5 1 d . U P B 1
H215 H 0.669152 1.158066 0.530293 0.079 Uiso 0.5 1 calc R U P B 1
C216 C 0.6741(9) 0.9838(17) 0.5422(8) 0.046(4) Uani 0.5 1 d . U P B 1
H216 H 0.692227 0.962846 0.514262 0.055 Uiso 0.5 1 calc R U P B 1
C221 C 0.58757(17) 0.7022(3) 0.54272(12) 0.0239(6) Uani 1 1 d . U . . .
C222 C 0.5289(4) 0.7437(9) 0.5700(3) 0.0318(16) Uani 0.5 1 d . U P C 1
H222 H 0.542296 0.786660 0.598103 0.038 Uiso 0.5 1 calc R U P C 1
C223 C 0.4539(4) 0.7174(9) 0.5529(3) 0.0352(18) Uani 0.5 1 d . U P C 1
H223 H 0.416357 0.736484 0.571162 0.042 Uiso 0.5 1 calc R U P C 1
C224 C 0.4333(12) 0.6630(18) 0.5092(7) 0.026(3) Uani 0.5 1 d . U P C 1
H224 H 0.381991 0.652579 0.496310 0.031 Uiso 0.5 1 calc R U P C 1
C225 C 0.4906(8) 0.6239(10) 0.4846(5) 0.035(3) Uani 0.5 1 d . U P C 1
H225 H 0.477985 0.580958 0.456444 0.041 Uiso 0.5 1 calc R U P C 1
C226 C 0.5681(7) 0.6499(10) 0.5028(4) 0.032(2) Uani 0.5 1 d . U P C 1
H226 H 0.605788 0.628205 0.485115 0.038 Uiso 0.5 1 calc R U P C 1
C231 C 0.6868(4) 0.9539(6) 0.6243(2) 0.0264(13) Uani 0.5 1 d . U P B 2
H231 H 0.704908 0.907819 0.650814 0.032 Uiso 0.5 1 calc R U P B 2
C232 C 0.6782(4) 1.0735(6) 0.6287(3) 0.0344(15) Uani 0.5 1 d . U P B 2
H232 H 0.686022 1.108303 0.658877 0.041 Uiso 0.5 1 calc R U P B 2
C233 C 0.6583(6) 1.1396(9) 0.5883(4) 0.0406(19) Uani 0.5 1 d . U P B 2
H233 H 0.654685 1.219874 0.591632 0.049 Uiso 0.5 1 calc R U P B 2
C234 C 0.6425(15) 1.0891(19) 0.5398(6) 0.036(3) Uani 0.5 1 d . U P B 2
H234 H 0.627298 1.134562 0.512597 0.044 Uiso 0.5 1 calc R U P B 2
C235 C 0.6513(9) 0.9728(17) 0.5372(6) 0.030(3) Uani 0.5 1 d . U P B 2
H235 H 0.646858 0.938757 0.506967 0.036 Uiso 0.5 1 calc R U P B 2
C241 C 0.5371(4) 0.6679(9) 0.5709(3) 0.0342(17) Uani 0.5 1 d . U P C 2
H241 H 0.552979 0.661626 0.603959 0.041 Uiso 0.5 1 calc R U P C 2
C242 C 0.4608(5) 0.6413(10) 0.5512(3) 0.048(2) Uani 0.5 1 d . U P C 2
H242 H 0.425025 0.628804 0.571416 0.057 Uiso 0.5 1 calc R U P C 2
C243 C 0.4396(12) 0.6340(18) 0.5040(8) 0.032(4) Uani 0.5 1 d . U P C 2
H243 H 0.390437 0.609510 0.491321 0.039 Uiso 0.5 1 calc R U P C 2
C244 C 0.4903(8) 0.6627(11) 0.4735(5) 0.033(3) Uani 0.5 1 d . U P C 2
H244 H 0.473781 0.663139 0.440439 0.039 Uiso 0.5 1 calc R U P C 2
C245 C 0.5644(7) 0.6905(9) 0.4913(4) 0.027(2) Uani 0.5 1 d . U P C 2
H245 H 0.599633 0.701803 0.470640 0.032 Uiso 0.5 1 calc R U P C 2
C310 C 0.89178(19) 0.3917(3) 0.67315(11) 0.0243(7) Uani 1 1 d . . . . .
C311 C 0.9708(2) 0.3773(3) 0.68263(12) 0.0307(7) Uani 1 1 d . . . . .
H311 H 1.001928 0.438218 0.695796 0.037 Uiso 1 1 calc R U . . .
C312 C 1.0032(2) 0.2719(4) 0.67245(15) 0.0463(11) Uani 1 1 d . . . . .
H312 H 1.056054 0.262614 0.678207 0.056 Uiso 1 1 calc R U . . .
C313 C 0.9566(3) 0.1808(4) 0.65373(19) 0.0632(15) Uani 1 1 d . . . . .
H313 H 0.978362 0.110054 0.647283 0.076 Uiso 1 1 calc R U . . .
C314 C 0.8784(3) 0.1937(4) 0.64454(17) 0.0517(12) Uani 1 1 d . . . . .
H314 H 0.847538 0.132089 0.631799 0.062 Uiso 1 1 calc R U . . .
C315 C 0.8455(2) 0.2994(3) 0.65437(13) 0.0325(8) Uani 1 1 d . . . . .
H315 H 0.792650 0.308181 0.648367 0.039 Uiso 1 1 calc R U . . .
C320 C 0.83151(18) 0.5051(3) 0.74754(11) 0.0250(7) Uani 1 1 d . . . . .
C321 C 0.8124(2) 0.3953(3) 0.76267(13) 0.0389(9) Uani 1 1 d . . . . .
H321 H 0.809029 0.332704 0.741511 0.047 Uiso 1 1 calc R U . . .
C322 C 0.7982(3) 0.3787(4) 0.80915(14) 0.0452(10) Uani 1 1 d . . . . .
H322 H 0.785314 0.304911 0.818826 0.054 Uiso 1 1 calc R U . . .
C323 C 0.8031(2) 0.4690(4) 0.84078(13) 0.0422(9) Uani 1 1 d . . . . .
H323 H 0.793839 0.456937 0.871948 0.051 Uiso 1 1 calc R U . . .
C324 C 0.8218(3) 0.5785(4) 0.82630(14) 0.0498(11) Uani 1 1 d . . . . .
H324 H 0.824709 0.640621 0.847713 0.060 Uiso 1 1 calc R U . . .
C325 C 0.8362(2) 0.5966(4) 0.77997(13) 0.0397(9) Uani 1 1 d . . . . .
H325 H 0.849097 0.670623 0.770580 0.048 Uiso 1 1 calc R U . . .
C410 C 0.91299(18) 0.8362(3) 0.62025(11) 0.0221(6) Uani 1 1 d . . . . .
C411 C 0.87882(19) 0.9176(3) 0.58666(11) 0.0248(7) Uani 1 1 d . . . . .
H411 H 0.826175 0.929006 0.582515 0.030 Uiso 1 1 calc R U . . .
C412 C 0.9226(2) 0.9821(3) 0.55927(12) 0.0289(7) Uani 1 1 d . . . . .
H412 H 0.899051 1.034653 0.536453 0.035 Uiso 1 1 calc R U . . .
C413 C 1.0014(2) 0.9679(3) 0.56602(13) 0.0321(8) Uani 1 1 d . . . . .
H413 H 1.030698 1.011041 0.547853 0.039 Uiso 1 1 calc R U . . .
C414 C 1.0360(2) 0.8894(3) 0.59984(13) 0.0331(8) Uani 1 1 d . . . . .
H414 H 1.088929 0.880491 0.604712 0.040 Uiso 1 1 calc R U . . .
C415 C 0.99233(18) 0.8236(3) 0.62662(12) 0.0265(7) Uani 1 1 d . . . . .
H415 H 1.016264 0.770488 0.649070 0.032 Uiso 1 1 calc R U . . .
C420 C 0.84787(19) 0.8673(3) 0.70356(12) 0.0247(7) Uani 1 1 d . U . . .
C421 C 0.9023(6) 0.9507(9) 0.7112(4) 0.061(3) Uani 0.5 1 d . . P D 2
H421 H 0.938723 0.955392 0.690926 0.073 Uiso 0.5 1 calc R U P D 2
C422 C 0.9049(7) 1.0297(11) 0.7488(5) 0.078(4) Uani 0.5 1 d . . P D 2
H422 H 0.942298 1.087312 0.752614 0.094 Uiso 0.5 1 calc R U P D 2
C423 C 0.8547(7) 1.0251(10) 0.7801(4) 0.035(2) Uani 0.5 1 d . . P D 2
H423 H 0.855954 1.080057 0.804422 0.042 Uiso 0.5 1 calc R U P D 2
C424 C 0.8022(5) 0.9373(8) 0.7748(3) 0.047(2) Uani 0.5 1 d . . P D 2
H424 H 0.767175 0.931406 0.795972 0.057 Uiso 0.5 1 calc R U P D 2
C425 C 0.8007(5) 0.8570(8) 0.7382(3) 0.046(2) Uani 0.5 1 d . . P D 2
H425 H 0.767218 0.794212 0.736658 0.056 Uiso 0.5 1 calc R U P D 2
C430 C 0.8985(6) 0.8958(7) 0.7406(3) 0.047(2) Uani 0.5 1 d . U P D 1
H430 H 0.944871 0.856198 0.745922 0.056 Uiso 0.5 1 calc R U P D 1
C431 C 0.8854(9) 0.9852(9) 0.7732(4) 0.052(3) Uani 0.5 1 d . U P D 1
H431 H 0.920983 0.997910 0.800813 0.063 Uiso 0.5 1 calc R U P D 1
C432 C 0.8218(7) 1.0518(9) 0.7645(4) 0.044(2) Uani 0.5 1 d . U P D 1
H432 H 0.813639 1.109886 0.786114 0.053 Uiso 0.5 1 calc R U P D 1
C433 C 0.7694(5) 1.0338(7) 0.7238(4) 0.050(2) Uani 0.5 1 d . U P D 1
H433 H 0.726525 1.081434 0.717024 0.060 Uiso 0.5 1 calc R U P D 1
C434 C 0.7807(4) 0.9435(7) 0.6926(3) 0.0414(19) Uani 0.5 1 d . U P D 1
H434 H 0.745435 0.931466 0.664799 0.050 Uiso 0.5 1 calc R U P D 1
P5 P 0.75388(8) 0.91076(12) 0.39977(4) 0.0543(3) Uani 1 1 d . . . . .
F1 F 0.71144(17) 0.8850(3) 0.34667(9) 0.0606(8) Uani 1 1 d . . . . .
F2 F 0.6752(2) 0.9376(5) 0.41671(13) 0.1158(16) Uani 1 1 d . . . . .
F3 F 0.7466(3) 0.7765(3) 0.41300(10) 0.1020(14) Uani 1 1 d . . . . .
F4 F 0.83399(19) 0.8825(3) 0.38316(11) 0.0705(8) Uani 1 1 d . . . . .
F5 F 0.76434(19) 1.0429(2) 0.38599(11) 0.0704(8) Uani 1 1 d . . . . .
F6 F 0.7967(2) 0.9362(3) 0.45310(10) 0.0850(10) Uani 1 1 d . . . . .


_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 Cl1 2.4610(8) . ?
Ru1 S1 2.4279(9) . ?
Ru1 P1 2.3475(8) . ?
Ru1 P2 2.3402(8) . ?
Ru1 P3 2.3854(8) . ?
Ru1 P4 2.3203(8) . ?
S1 C1 1.727(5) . ?
P1 C50 1.838(3) . ?
P1 C111 1.835(3) . ?
P1 C121 1.826(3) . ?
P2 C50 1.835(3) . ?
P2 C211 1.818(3) . ?
P2 C221 1.812(3) . ?
P3 C60 1.836(3) . ?
P3 C310 1.819(3) . ?
P3 C320 1.837(3) . ?
P4 C60 1.851(3) . ?
P4 C410 1.833(3) . ?
P4 C420 1.836(3) . ?
O1 C2 1.254(7) . ?
N1 H1 0.8600 . ?
N1 C1 1.337(6) . ?
N1 C2 1.415(6) . ?
N2 H2 0.8600 . ?
N2 C1 1.340(5) . ?
N2 C8 1.452(6) . ?
C2 C3 1.426(7) . ?
C3 C4 1.448(7) . ?
C3 C8 1.376(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.463(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C111 C112 1.392(4) . ?
C111 C116 1.395(5) . ?
C112 H112 0.9300 . ?
C112 C113 1.395(5) . ?
C113 H113 0.9300 . ?
C113 C114 1.373(5) . ?
C114 H114 0.9300 . ?
C114 C115 1.382(5) . ?
C115 H115 0.9300 . ?
C115 C116 1.389(5) . ?
C116 H116 0.9300 . ?
C121 C122 1.396(5) . ?
C121 C126 1.390(5) . ?
C122 H122 0.9300 . ?
C122 C123 1.389(5) . ?
C123 H123 0.9300 . ?
C123 C124 1.388(6) . ?
C124 H124 0.9300 . ?
C124 C125 1.381(6) . ?
C125 H125 0.9300 . ?
C125 C126 1.383(5) . ?
C126 H126 0.9300 . ?
C211 C212 1.434(9) . ?
C211 C216 1.36(2) . ?
C211 C231 1.467(7) . ?
C211 C235 1.351(18) . ?
C212 H212 0.9300 . ?
C212 C213 1.414(11) . ?
C213 H213 0.9300 . ?
C213 C214 1.417(18) . ?
C214 H214 0.9300 . ?
C214 C215 1.25(3) . ?
C215 H215 0.9300 . ?
C215 C216 1.43(3) . ?
C216 H216 0.9300 . ?
C221 C222 1.470(8) . ?
C221 C226 1.272(12) . ?
C221 C241 1.349(8) . ?
C221 C245 1.447(11) . ?
C222 H222 0.9300 . ?
C222 C223 1.372(11) . ?
C223 H223 0.9300 . ?
C223 C224 1.377(18) . ?
C224 H224 0.9300 . ?
C224 C225 1.39(2) . ?
C225 H225 0.9300 . ?
C225 C226 1.418(16) . ?
C226 H226 0.9300 . ?
C231 H231 0.9300 . ?
C231 C232 1.390(9) . ?
C232 H232 0.9300 . ?
C232 C233 1.366(13) . ?
C233 H233 0.9300 . ?
C233 C234 1.47(2) . ?
C234 H234 0.9300 . ?
C234 C235 1.35(3) . ?
C235 H235 0.9300 . ?
C241 H241 0.9300 . ?
C241 C242 1.410(11) . ?
C242 H242 0.9300 . ?
C242 C243 1.33(2) . ?
C243 H243 0.9300 . ?
C243 C244 1.38(2) . ?
C244 H244 0.9300 . ?
C244 C245 1.365(17) . ?
C245 H245 0.9300 . ?
C310 C311 1.391(5) . ?
C310 C315 1.391(5) . ?
C311 H311 0.9300 . ?
C311 C312 1.389(5) . ?
C312 H312 0.9300 . ?
C312 C313 1.382(6) . ?
C313 H313 0.9300 . ?
C313 C314 1.375(6) . ?
C314 H314 0.9300 . ?
C314 C315 1.393(5) . ?
C315 H315 0.9300 . ?
C320 C321 1.390(5) . ?
C320 C325 1.386(5) . ?
C321 H321 0.9300 . ?
C321 C322 1.387(5) . ?
C322 H322 0.9300 . ?
C322 C323 1.362(6) . ?
C323 H323 0.9300 . ?
C323 C324 1.379(7) . ?
C324 H324 0.9300 . ?
C324 C325 1.387(5) . ?
C325 H325 0.9300 . ?
C410 C411 1.397(5) . ?
C410 C415 1.395(4) . ?
C411 H411 0.9300 . ?
C411 C412 1.393(5) . ?
C412 H412 0.9300 . ?
C412 C413 1.386(5) . ?
C413 H413 0.9300 . ?
C413 C414 1.381(5) . ?
C414 H414 0.9300 . ?
C414 C415 1.390(5) . ?
C415 H415 0.9300 . ?
C420 C421 1.352(9) . ?
C420 C425 1.390(8) . ?
C420 C430 1.302(8) . ?
C420 C434 1.470(8) . ?
C421 H421 0.9300 . ?
C421 C422 1.391(12) . ?
C422 H422 0.9300 . ?
C422 C423 1.351(14) . ?
C423 H423 0.9300 . ?
C423 C424 1.364(13) . ?
C424 H424 0.9300 . ?
C424 C425 1.382(10) . ?
C425 H425 0.9300 . ?
C430 H430 0.9300 . ?
C430 C431 1.422(14) . ?
C431 H431 0.9300 . ?
C431 C432 1.351(16) . ?
C432 H432 0.9300 . ?
C432 C433 1.368(14) . ?
C433 H433 0.9300 . ?
C433 C434 1.395(10) . ?
C434 H434 0.9300 . ?
P5 F1 1.590(3) . ?
P5 F2 1.575(4) . ?
P5 F3 1.597(3) . ?
P5 F4 1.599(3) . ?
P5 F5 1.585(3) . ?
P5 F6 1.597(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
S1 Ru1 Cl1 89.83(4) . . ?
P1 Ru1 Cl1 87.23(3) . . ?
P1 Ru1 S1 160.22(3) . . ?
P1 Ru1 P3 104.47(3) . . ?
P2 Ru1 Cl1 91.52(3) . . ?
P2 Ru1 S1 89.81(3) . . ?
P2 Ru1 P1 70.73(3) . . ?
P2 Ru1 P3 171.00(3) . . ?
P3 Ru1 Cl1 95.90(3) . . ?
P3 Ru1 S1 95.29(3) . . ?
P4 Ru1 Cl1 167.31(3) . . ?
P4 Ru1 S1 94.46(4) . . ?
P4 Ru1 P1 92.61(3) . . ?
P4 Ru1 P2 100.42(3) . . ?
P4 Ru1 P3 71.84(3) . . ?
C1 S1 Ru1 115.60(15) . . ?
C50 P1 Ru1 95.36(10) . . ?
C111 P1 Ru1 121.99(10) . . ?
C111 P1 C50 105.83(14) . . ?
C121 P1 Ru1 125.27(10) . . ?
C121 P1 C50 107.93(14) . . ?
C121 P1 C111 98.61(13) . . ?
C50 P2 Ru1 95.71(10) . . ?
C211 P2 Ru1 125.03(12) . . ?
C211 P2 C50 107.69(15) . . ?
C221 P2 Ru1 119.59(11) . . ?
C221 P2 C50 107.69(15) . . ?
C221 P2 C211 99.83(16) . . ?
C60 P3 Ru1 93.34(10) . . ?
C60 P3 C320 105.43(15) . . ?
C310 P3 Ru1 125.13(10) . . ?
C310 P3 C60 106.84(15) . . ?
C310 P3 C320 101.05(15) . . ?
C320 P3 Ru1 122.21(10) . . ?
C60 P4 Ru1 95.06(10) . . ?
C410 P4 Ru1 125.46(10) . . ?
C410 P4 C60 104.59(14) . . ?
C410 P4 C420 99.64(14) . . ?
C420 P4 Ru1 123.60(11) . . ?
C420 P4 C60 105.19(15) . . ?
C1 N1 H1 116.5 . . ?
C1 N1 C2 126.9(4) . . ?
C2 N1 H1 116.5 . . ?
C1 N2 H2 120.4 . . ?
C1 N2 C8 119.1(5) . . ?
C8 N2 H2 120.4 . . ?
N1 C1 S1 123.9(3) . . ?
N1 C1 N2 119.2(4) . . ?
N2 C1 S1 116.9(4) . . ?
O1 C2 N1 119.1(4) . . ?
O1 C2 C3 127.4(5) . . ?
N1 C2 C3 113.5(5) . . ?
C2 C3 C4 119.0(6) . . ?
C8 C3 C2 120.9(5) . . ?
C8 C3 C4 120.1(5) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 C3 116.6(7) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 118.0 . . ?
C5 C6 C7 124.0(6) . . ?
C7 C6 H6 118.0 . . ?
C6 C7 H7 124.8 . . ?
C8 C7 C6 110.5(7) . . ?
C8 C7 H7 124.8 . . ?
C3 C8 N2 120.2(4) . . ?
C3 C8 C7 126.7(5) . . ?
C7 C8 N2 113.1(6) . . ?
P1 C50 H50A 112.7 . . ?
P1 C50 H50B 112.7 . . ?
P2 C50 P1 95.26(14) . . ?
P2 C50 H50A 112.7 . . ?
P2 C50 H50B 112.7 . . ?
H50A C50 H50B 110.2 . . ?
P3 C60 P4 96.99(14) . . ?
P3 C60 H60A 112.4 . . ?
P3 C60 H60B 112.4 . . ?
P4 C60 H60A 112.4 . . ?
P4 C60 H60B 112.4 . . ?
H60A C60 H60B 109.9 . . ?
C112 C111 P1 122.8(2) . . ?
C112 C111 C116 118.5(3) . . ?
C116 C111 P1 118.2(2) . . ?
C111 C112 H112 119.9 . . ?
C111 C112 C113 120.2(3) . . ?
C113 C112 H112 119.9 . . ?
C112 C113 H113 119.7 . . ?
C114 C113 C112 120.7(3) . . ?
C114 C113 H113 119.7 . . ?
C113 C114 H114 120.2 . . ?
C113 C114 C115 119.7(3) . . ?
C115 C114 H114 120.2 . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.2(3) . . ?
C116 C115 H115 119.9 . . ?
C111 C116 H116 119.7 . . ?
C115 C116 C111 120.7(3) . . ?
C115 C116 H116 119.7 . . ?
C122 C121 P1 122.9(2) . . ?
C126 C121 P1 117.0(2) . . ?
C126 C121 C122 119.9(3) . . ?
C121 C122 H122 120.5 . . ?
C123 C122 C121 119.0(3) . . ?
C123 C122 H122 120.5 . . ?
C122 C123 H123 119.8 . . ?
C124 C123 C122 120.5(4) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 119.8 . . ?
C125 C124 C123 120.4(3) . . ?
C125 C124 H124 119.8 . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.5(3) . . ?
C126 C125 H125 120.3 . . ?
C121 C126 H126 119.7 . . ?
C125 C126 C121 120.7(3) . . ?
C125 C126 H126 119.7 . . ?
C212 C211 P2 115.7(4) . . ?
C216 C211 P2 124.3(10) . . ?
C216 C211 C212 116.3(10) . . ?
C231 C211 P2 117.5(3) . . ?
C235 C211 P2 121.0(8) . . ?
C235 C211 C231 120.1(8) . . ?
C211 C212 H212 120.0 . . ?
C213 C212 C211 119.9(9) . . ?
C213 C212 H212 120.0 . . ?
C212 C213 H213 120.8 . . ?
C212 C213 C214 118.5(10) . . ?
C214 C213 H213 120.8 . . ?
C213 C214 H214 120.5 . . ?
C215 C214 C213 119.1(14) . . ?
C215 C214 H214 120.5 . . ?
C214 C215 H215 117.4 . . ?
C214 C215 C216 125(2) . . ?
C216 C215 H215 117.4 . . ?
C211 C216 C215 119(2) . . ?
C211 C216 H216 120.7 . . ?
C215 C216 H216 120.7 . . ?
C222 C221 P2 112.0(3) . . ?
C226 C221 P2 127.5(6) . . ?
C226 C221 C222 120.2(7) . . ?
C241 C221 P2 119.8(4) . . ?
C241 C221 C245 117.2(6) . . ?
C245 C221 P2 122.8(6) . . ?
C221 C222 H222 120.9 . . ?
C223 C222 C221 118.2(6) . . ?
C223 C222 H222 120.9 . . ?
C222 C223 H223 119.5 . . ?
C222 C223 C224 120.9(11) . . ?
C224 C223 H223 119.5 . . ?
C223 C224 H224 120.5 . . ?
C223 C224 C225 119.0(16) . . ?
C225 C224 H224 120.5 . . ?
C224 C225 H225 120.2 . . ?
C224 C225 C226 119.5(13) . . ?
C226 C225 H225 120.2 . . ?
C221 C226 C225 121.8(11) . . ?
C221 C226 H226 119.1 . . ?
C225 C226 H226 119.1 . . ?
C211 C231 H231 121.2 . . ?
C232 C231 C211 117.6(6) . . ?
C232 C231 H231 121.2 . . ?
C231 C232 H232 120.3 . . ?
C233 C232 C231 119.4(8) . . ?
C233 C232 H232 120.3 . . ?
C232 C233 H233 118.6 . . ?
C232 C233 C234 122.8(11) . . ?
C234 C233 H233 118.6 . . ?
C233 C234 H234 122.1 . . ?
C235 C234 C233 115.7(16) . . ?
C235 C234 H234 122.1 . . ?
C211 C235 H235 118.2 . . ?
C234 C235 C211 123.6(14) . . ?
C234 C235 H235 118.2 . . ?
C221 C241 H241 119.5 . . ?
C221 C241 C242 121.0(7) . . ?
C242 C241 H241 119.5 . . ?
C241 C242 H242 119.8 . . ?
C243 C242 C241 120.4(12) . . ?
C243 C242 H242 119.8 . . ?
C242 C243 H243 119.9 . . ?
C242 C243 C244 120.3(17) . . ?
C244 C243 H243 119.9 . . ?
C243 C244 H244 119.6 . . ?
C245 C244 C243 120.7(14) . . ?
C245 C244 H244 119.6 . . ?
C221 C245 H245 120.3 . . ?
C244 C245 C221 119.3(11) . . ?
C244 C245 H245 120.3 . . ?
C311 C310 P3 122.5(3) . . ?
C315 C310 P3 117.9(3) . . ?
C315 C310 C311 119.6(3) . . ?
C310 C311 H311 120.0 . . ?
C312 C311 C310 120.1(3) . . ?
C312 C311 H311 120.0 . . ?
C311 C312 H312 120.1 . . ?
C313 C312 C311 119.8(4) . . ?
C313 C312 H312 120.1 . . ?
C312 C313 H313 119.6 . . ?
C314 C313 C312 120.7(4) . . ?
C314 C313 H313 119.6 . . ?
C313 C314 H314 120.1 . . ?
C313 C314 C315 119.8(4) . . ?
C315 C314 H314 120.1 . . ?
C310 C315 C314 120.0(3) . . ?
C310 C315 H315 120.0 . . ?
C314 C315 H315 120.0 . . ?
C321 C320 P3 119.9(3) . . ?
C325 C320 P3 121.6(3) . . ?
C325 C320 C321 118.4(3) . . ?
C320 C321 H321 119.8 . . ?
C322 C321 C320 120.4(4) . . ?
C322 C321 H321 119.8 . . ?
C321 C322 H322 119.6 . . ?
C323 C322 C321 120.8(4) . . ?
C323 C322 H322 119.6 . . ?
C322 C323 H323 120.2 . . ?
C322 C323 C324 119.6(4) . . ?
C324 C323 H323 120.2 . . ?
C323 C324 H324 119.8 . . ?
C323 C324 C325 120.3(4) . . ?
C325 C324 H324 119.8 . . ?
C320 C325 C324 120.5(4) . . ?
C320 C325 H325 119.7 . . ?
C324 C325 H325 119.7 . . ?
C411 C410 P4 119.5(2) . . ?
C415 C410 P4 122.1(3) . . ?
C415 C410 C411 118.2(3) . . ?
C410 C411 H411 119.6 . . ?
C412 C411 C410 120.8(3) . . ?
C412 C411 H411 119.6 . . ?
C411 C412 H412 120.0 . . ?
C413 C412 C411 120.0(3) . . ?
C413 C412 H412 120.0 . . ?
C412 C413 H413 120.1 . . ?
C414 C413 C412 119.7(3) . . ?
C414 C413 H413 120.1 . . ?
C413 C414 H414 119.8 . . ?
C413 C414 C415 120.3(3) . . ?
C415 C414 H414 119.8 . . ?
C410 C415 H415 119.6 . . ?
C414 C415 C410 120.9(3) . . ?
C414 C415 H415 119.6 . . ?
C421 C420 P4 118.6(4) . . ?
C421 C420 C425 116.3(5) . . ?
C425 C420 P4 123.6(4) . . ?
C430 C420 P4 129.2(5) . . ?
C430 C420 C434 116.5(5) . . ?
C434 C420 P4 113.6(4) . . ?
C420 C421 H421 119.4 . . ?
C420 C421 C422 121.1(8) . . ?
C422 C421 H421 119.4 . . ?
C421 C422 H422 119.0 . . ?
C423 C422 C421 121.9(9) . . ?
C423 C422 H422 119.0 . . ?
C422 C423 H423 121.0 . . ?
C422 C423 C424 117.9(9) . . ?
C424 C423 H423 121.0 . . ?
C423 C424 H424 119.9 . . ?
C423 C424 C425 120.3(8) . . ?
C425 C424 H424 119.9 . . ?
C420 C425 H425 119.0 . . ?
C424 C425 C420 121.9(7) . . ?
C424 C425 H425 119.0 . . ?
C420 C430 H430 118.8 . . ?
C420 C430 C431 122.5(9) . . ?
C431 C430 H430 118.8 . . ?
C430 C431 H431 119.6 . . ?
C432 C431 C430 120.7(9) . . ?
C432 C431 H431 119.6 . . ?
C431 C432 H432 120.1 . . ?
C431 C432 C433 119.9(8) . . ?
C433 C432 H432 120.1 . . ?
C432 C433 H433 120.2 . . ?
C432 C433 C434 119.6(9) . . ?
C434 C433 H433 120.2 . . ?
C420 C434 H434 119.8 . . ?
C433 C434 C420 120.4(7) . . ?
C433 C434 H434 119.8 . . ?
F1 P5 F3 89.79(16) . . ?
F1 P5 F4 89.56(17) . . ?
F1 P5 F6 179.8(2) . . ?
F2 P5 F1 90.92(19) . . ?
F2 P5 F3 90.5(3) . . ?
F2 P5 F4 179.3(2) . . ?
F2 P5 F5 91.8(2) . . ?
F2 P5 F6 89.2(2) . . ?
F3 P5 F4 88.9(2) . . ?
F5 P5 F1 90.22(16) . . ?
F5 P5 F3 177.7(2) . . ?
F5 P5 F4 88.73(18) . . ?
F5 P5 F6 89.93(18) . . ?
F6 P5 F3 90.05(19) . . ?
F6 P5 F4 90.31(19) . . ?

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 -15.0(4) . . . . ?
Ru1 S1 C1 N2 165.6(3) . . . . ?
Ru1 P1 C50 P2 -14.25(12) . . . . ?
Ru1 P1 C111 C112 129.2(2) . . . . ?
Ru1 P1 C111 C116 -59.0(3) . . . . ?
Ru1 P1 C121 C122 -124.7(2) . . . . ?
Ru1 P1 C121 C126 59.9(3) . . . . ?
Ru1 P2 C50 P1 14.31(12) . . . . ?
Ru1 P2 C211 C212 -69.9(5) . . . . ?
Ru1 P2 C211 C216 132.8(8) . . . . ?
Ru1 P2 C211 C231 -12.2(4) . . . . ?
Ru1 P2 C211 C235 153.9(8) . . . . ?
Ru1 P2 C221 C222 89.0(4) . . . . ?
Ru1 P2 C221 C226 -97.3(7) . . . . ?
Ru1 P2 C221 C241 49.5(6) . . . . ?
Ru1 P2 C221 C245 -124.8(5) . . . . ?
Ru1 P3 C60 P4 13.71(12) . . . . ?
Ru1 P3 C310 C311 127.8(3) . . . . ?
Ru1 P3 C310 C315 -52.9(3) . . . . ?
Ru1 P3 C320 C321 107.3(3) . . . . ?
Ru1 P3 C320 C325 -69.6(3) . . . . ?
Ru1 P4 C60 P3 -14.13(12) . . . . ?
Ru1 P4 C410 C411 62.8(3) . . . . ?
Ru1 P4 C410 C415 -121.4(2) . . . . ?
Ru1 P4 C420 C421 -167.4(7) . . . . ?
Ru1 P4 C420 C425 26.8(6) . . . . ?
Ru1 P4 C420 C430 136.9(6) . . . . ?
Ru1 P4 C420 C434 -52.7(4) . . . . ?
P1 C111 C112 C113 172.6(2) . . . . ?
P1 C111 C116 C115 -171.9(3) . . . . ?
P1 C121 C122 C123 -177.5(2) . . . . ?
P1 C121 C126 C125 177.3(2) . . . . ?
P2 C211 C212 C213 -175.8(7) . . . . ?
P2 C211 C216 C215 175.6(13) . . . . ?
P2 C211 C231 C232 176.4(5) . . . . ?
P2 C211 C235 C234 -176.4(15) . . . . ?
P2 C221 C222 C223 178.7(7) . . . . ?
P2 C221 C226 C225 -177.0(7) . . . . ?
P2 C221 C241 C242 174.6(8) . . . . ?
P2 C221 C245 C244 -175.9(7) . . . . ?
P3 C310 C311 C312 -179.4(3) . . . . ?
P3 C310 C315 C314 179.8(3) . . . . ?
P3 C320 C321 C322 -176.9(3) . . . . ?
P3 C320 C325 C324 176.8(3) . . . . ?
P4 C410 C411 C412 177.8(2) . . . . ?
P4 C410 C415 C414 -176.6(3) . . . . ?
P4 C420 C421 C422 -173.8(11) . . . . ?
P4 C420 C425 C424 174.8(7) . . . . ?
P4 C420 C430 C431 179.1(8) . . . . ?
P4 C420 C434 C433 -178.1(7) . . . . ?
O1 C2 C3 C4 0.5(8) . . . . ?
O1 C2 C3 C8 -177.5(5) . . . . ?
N1 C2 C3 C4 -179.4(4) . . . . ?
N1 C2 C3 C8 2.6(7) . . . . ?
C1 N1 C2 O1 -178.5(4) . . . . ?
C1 N1 C2 C3 1.4(6) . . . . ?
C1 N2 C8 C3 2.5(6) . . . . ?
C1 N2 C8 C7 -179.1(4) . . . . ?
C2 N1 C1 S1 177.2(3) . . . . ?
C2 N1 C1 N2 -3.4(6) . . . . ?
C2 C3 C4 C5 -178.1(5) . . . . ?
C2 C3 C8 N2 -4.5(7) . . . . ?
C2 C3 C8 C7 177.4(5) . . . . ?
C3 C4 C5 C6 2.8(9) . . . . ?
C4 C3 C8 N2 177.5(4) . . . . ?
C4 C3 C8 C7 -0.6(8) . . . . ?
C4 C5 C6 C7 -5.1(11) . . . . ?
C5 C6 C7 C8 4.0(9) . . . . ?
C6 C7 C8 N2 -179.4(4) . . . . ?
C6 C7 C8 C3 -1.2(8) . . . . ?
C8 N2 C1 S1 -179.2(3) . . . . ?
C8 N2 C1 N1 1.3(6) . . . . ?
C8 C3 C4 C5 -0.1(8) . . . . ?
C50 P1 C111 C112 22.3(3) . . . . ?
C50 P1 C111 C116 -166.0(2) . . . . ?
C50 P1 C121 C122 -14.3(3) . . . . ?
C50 P1 C121 C126 170.3(2) . . . . ?
C50 P2 C211 C212 179.5(4) . . . . ?
C50 P2 C211 C216 22.3(9) . . . . ?
C50 P2 C211 C231 -122.8(4) . . . . ?
C50 P2 C211 C235 43.4(8) . . . . ?
C50 P2 C221 C222 -163.5(4) . . . . ?
C50 P2 C221 C226 10.3(7) . . . . ?
C50 P2 C221 C241 157.0(6) . . . . ?
C50 P2 C221 C245 -17.2(6) . . . . ?
C60 P3 C310 C311 21.1(3) . . . . ?
C60 P3 C310 C315 -159.6(3) . . . . ?
C60 P3 C320 C321 -148.5(3) . . . . ?
C60 P3 C320 C325 34.6(3) . . . . ?
C60 P4 C410 C411 170.1(2) . . . . ?
C60 P4 C410 C415 -14.1(3) . . . . ?
C60 P4 C420 C421 85.7(7) . . . . ?
C60 P4 C420 C425 -80.1(6) . . . . ?
C60 P4 C420 C430 30.0(7) . . . . ?
C60 P4 C420 C434 -159.6(4) . . . . ?
C111 P1 C50 P2 111.17(14) . . . . ?
C111 P1 C121 C122 95.6(3) . . . . ?
C111 P1 C121 C126 -79.8(3) . . . . ?
C111 C112 C113 C114 -1.3(5) . . . . ?
C112 C111 C116 C115 0.2(5) . . . . ?
C112 C113 C114 C115 0.7(5) . . . . ?
C113 C114 C115 C116 0.4(5) . . . . ?
C114 C115 C116 C111 -0.8(5) . . . . ?
C116 C111 C112 C113 0.9(4) . . . . ?
C121 P1 C50 P2 -144.04(13) . . . . ?
C121 P1 C111 C112 -89.2(3) . . . . ?
C121 P1 C111 C116 82.5(3) . . . . ?
C121 C122 C123 C124 1.1(5) . . . . ?
C122 C121 C126 C125 1.8(5) . . . . ?
C122 C123 C124 C125 0.5(5) . . . . ?
C123 C124 C125 C126 -0.9(5) . . . . ?
C124 C125 C126 C121 -0.2(5) . . . . ?
C126 C121 C122 C123 -2.2(5) . . . . ?
C211 P2 C50 P1 143.90(16) . . . . ?
C211 P2 C221 C222 -51.2(5) . . . . ?
C211 P2 C221 C226 122.5(7) . . . . ?
C211 P2 C221 C241 -90.7(6) . . . . ?
C211 P2 C221 C245 95.0(6) . . . . ?
C211 C212 C213 C214 7.9(15) . . . . ?
C211 C231 C232 C233 -6.1(11) . . . . ?
C212 C211 C216 C215 18.4(18) . . . . ?
C212 C213 C214 C215 -1(2) . . . . ?
C213 C214 C215 C216 3(3) . . . . ?
C214 C215 C216 C211 -13(3) . . . . ?
C216 C211 C212 C213 -16.7(13) . . . . ?
C221 P2 C50 P1 -109.25(15) . . . . ?
C221 P2 C211 C212 67.3(5) . . . . ?
C221 P2 C211 C216 -90.0(8) . . . . ?
C221 P2 C211 C231 125.0(4) . . . . ?
C221 P2 C211 C235 -68.9(8) . . . . ?
C221 C222 C223 C224 -5.9(17) . . . . ?
C221 C241 C242 C243 9.3(19) . . . . ?
C222 C221 C226 C225 -3.7(13) . . . . ?
C222 C223 C224 C225 7(3) . . . . ?
C223 C224 C225 C226 -6(3) . . . . ?
C224 C225 C226 C221 4.4(19) . . . . ?
C226 C221 C222 C223 4.4(12) . . . . ?
C231 C211 C235 C234 -11(2) . . . . ?
C231 C232 C233 C234 2.4(18) . . . . ?
C232 C233 C234 C235 -2(3) . . . . ?
C233 C234 C235 C211 6(3) . . . . ?
C235 C211 C231 C232 10.1(11) . . . . ?
C241 C221 C245 C244 9.7(12) . . . . ?
C241 C242 C243 C244 -6(3) . . . . ?
C242 C243 C244 C245 5(3) . . . . ?
C243 C244 C245 C221 -6.8(19) . . . . ?
C245 C221 C241 C242 -10.9(13) . . . . ?
C310 P3 C60 P4 142.02(14) . . . . ?
C310 P3 C320 C321 -37.3(3) . . . . ?
C310 P3 C320 C325 145.7(3) . . . . ?
C310 C311 C312 C313 -1.2(7) . . . . ?
C311 C310 C315 C314 -0.9(6) . . . . ?
C311 C312 C313 C314 0.7(8) . . . . ?
C312 C313 C314 C315 -0.3(8) . . . . ?
C313 C314 C315 C310 0.4(7) . . . . ?
C315 C310 C311 C312 1.3(5) . . . . ?
C320 P3 C60 P4 -111.05(15) . . . . ?
C320 P3 C310 C311 -88.9(3) . . . . ?
C320 P3 C310 C315 90.4(3) . . . . ?
C320 C321 C322 C323 -0.2(6) . . . . ?
C321 C320 C325 C324 -0.2(6) . . . . ?
C321 C322 C323 C324 0.4(6) . . . . ?
C322 C323 C324 C325 -0.5(7) . . . . ?
C323 C324 C325 C320 0.4(7) . . . . ?
C325 C320 C321 C322 0.1(6) . . . . ?
C410 P4 C60 P3 -142.80(14) . . . . ?
C410 P4 C420 C421 -22.4(7) . . . . ?
C410 P4 C420 C425 171.8(6) . . . . ?
C410 P4 C420 C430 -78.1(7) . . . . ?
C410 P4 C420 C434 92.3(4) . . . . ?
C410 C411 C412 C413 -1.6(5) . . . . ?
C411 C410 C415 C414 -0.7(5) . . . . ?
C411 C412 C413 C414 0.2(5) . . . . ?
C412 C413 C414 C415 0.9(5) . . . . ?
C413 C414 C415 C410 -0.6(5) . . . . ?
C415 C410 C411 C412 1.8(5) . . . . ?
C420 P4 C60 P3 112.72(15) . . . . ?
C420 P4 C410 C411 -81.3(3) . . . . ?
C420 P4 C410 C415 94.5(3) . . . . ?
C420 C421 C422 C423 2(2) . . . . ?
C420 C430 C431 C432 -6.0(18) . . . . ?
C421 C420 C425 C424 8.6(13) . . . . ?
C421 C422 C423 C424 2(2) . . . . ?
C422 C423 C424 C425 -1(2) . . . . ?
C423 C424 C425 C420 -5.0(16) . . . . ?
C425 C420 C421 C422 -6.9(16) . . . . ?
C430 C420 C434 C433 -6.4(11) . . . . ?
C430 C431 C432 C433 -0.3(19) . . . . ?
C431 C432 C433 C434 2.6(16) . . . . ?
C432 C433 C434 C420 0.7(13) . . . . ?
C434 C420 C430 C431 8.9(13) . . . . ?

_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 0.500 0.081 0.250 228.4 52.7 '5.2 H2O'
2 0.500 0.919 0.750 228.4 52.7 '5.2 H2O'
3 0.500 0.000 0.000 0.0 0.0 ?
4 0.500 0.000 0.500 0.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.155
_oxdiff_exptl_absorpt_empirical_full_min 0.899
####################################################################### 
# 
# 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_Ru5-nadija
_database_code_depnum_ccdc_archive 'CCDC 2355450'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C28 H21 N6 O Ru S, F6 P, 0.9[H2O], 0.1[H2O]'
_chemical_formula_sum            'C28 H23 F6 N6 O2 P1 Ru1 S1'
_chemical_formula_weight         753.629
_chemical_oxdiff_formula         'Ru1 N4 C33 H6 S1'
_chemical_oxdiff_usercomment     'Alzir Nadija'
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 0.01788 0.00908 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'
F 0.07327 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 '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 0.03110 0.01806 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'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 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 0.07671 3.30287 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 0.33376 0.55840 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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   21.8405(3)
_cell_length_b                   13.02075(15)
_cell_length_c                   21.5213(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.6637(13)
_cell_angle_gamma                90
_cell_volume                     5798.37(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19493
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.0610
_cell_measurement_theta_min      2.1970
_exptl_absorpt_coefficient_mu    6.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       block
_exptl_crystal_F_000             3041.133
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.075
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.9975
_diffrn_reflns_Laue_measured_fraction_max 0.9841
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33080
_diffrn_reflns_point_group_measured_fraction_full 0.9975
_diffrn_reflns_point_group_measured_fraction_max 0.9841
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.43
_diffrn_reflns_theta_min         4.01
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   0.50    0.05    --  -48.82  19.00 -90.00   94
  2  ω    -51.00 -20.00   0.50    0.17    --  -90.00  45.00  30.00   62
  3  ω    -73.00 -48.00   0.50    0.17    --  -90.00  90.00 170.00   50
  4  ω    -76.00  20.00   0.50    0.05    --  -48.82  90.00 170.00  192
  5  ω    143.00 169.00   0.50    0.17    --  111.50  90.00 170.00   52
  6  ω    103.00 175.00   0.50    0.17    --  111.50 125.00 -60.00  144
  7  ω    152.00 178.00   0.50    0.17    --  111.50 125.00-120.00   52
  8  ω    136.00 177.00   0.50    0.17    --  111.50 125.00 -90.00   82
  9  ω     97.00 134.00   0.50    0.17    --  111.50 125.00-120.00   74
 10  ω     97.00 122.00   0.50    0.17    --  111.50 125.00 -90.00   50
 11  ω    102.00 128.00   0.50    0.17    --  111.50  90.00 170.00   52
 12  ω    139.00 165.00   0.50    0.17    --  111.50  77.00 120.00   52
 13  ω    148.00 174.00   0.50    0.17    --  111.50  45.00 120.00   52
 14  ω    118.00 143.00   0.50    0.17    --  111.50  45.00 120.00   50
 15  ω    101.00 126.00   0.50    0.17    --  111.50  77.00 120.00   50
 16  ω    115.00 178.00   0.50    0.17    --  111.50  45.00  60.00  126
 17  ω    108.00 133.00   0.50    0.17    --  111.50  45.00  90.00   50
 18  ω    109.00 136.00   0.50    0.17    --  111.50  45.00   0.00   54
 19  ω    117.00 143.00   0.50    0.17    --  111.50  30.00  30.00   52
 20  ω    117.00 143.00   0.50    0.17    --  111.50  45.00 -60.00   52
 21  ω    118.00 151.00   0.50    0.17    --  111.50  61.00-180.00   66
 22  ω    138.00 163.00   0.50    0.17    --  111.50  30.00-120.00   50
 23  ω    153.00 178.00   0.50    0.17    --  111.50  45.00 -60.00   50
 24  ω    101.00 148.00   0.50    0.17    --  111.50  15.00  30.00   94
 25  ω    119.00 162.00   0.50    0.17    --  111.50  15.00 120.00   86
 26  ω     41.00  66.00   0.50    0.17    --  111.50 -61.00  90.00   50
 27  ω     45.00 100.00   0.50    0.17    --  111.50 -77.00  90.00  110
 28  ω     44.00  69.00   0.50    0.17    --  111.50 -61.00  30.00   50
 29  ω     42.00  68.00   0.50    0.17    --  111.50 -61.00   0.00   52
 30  ω     44.00  95.00   0.50    0.17    --  111.50 -77.00   0.00  102
 31  ω     42.00  69.00   0.50    0.17    --  111.50 -61.00 -60.00   54
 32  ω     42.00 103.00   0.50    0.17    --  111.50 -77.00-150.00  122
 33  ω     42.00  86.00   0.50    0.17    --  111.50 -77.00 -90.00   88
 34  ω     42.00  70.00   0.50    0.17    --  111.50 -61.00 120.00   56
 35  ω     42.00  67.00   0.50    0.17    --  111.50-125.00   0.00   50
 36  ω     82.00 107.00   0.50    0.17    --  111.50-125.00-120.00   50
 37  ω     76.00 110.00   0.50    0.17    --  111.50-125.00   0.00   68
 38  ω     72.00 101.00   0.50    0.17    --  111.50-125.00  30.00   58
 39  ω     86.00 111.00   0.50    0.17    --  111.50-125.00  60.00   50
 40  ω     86.00 111.00   0.50    0.17    --  111.50-125.00 120.00   50
 41  ω     64.00  99.00   0.50    0.17    --  111.50 -95.00  90.00   70
 42  ω     62.00  91.00   0.50    0.17    --  111.50 -90.00  56.00   58
 43  ω     47.00  95.00   0.50    0.17    --  111.50-125.00-150.00   96
 44  ω     58.00  83.00   0.50    0.17    --  111.50 -95.00 -90.00   50
 45  ω      3.00  53.00   0.50    0.05    --   48.82 -90.00  56.00  100
 46  ω   -113.00 -76.00   0.50    0.05    --  -48.82-125.00   0.00   74
 47  ω   -114.00 -88.00   0.50    0.05    --  -48.82-125.00-120.00   52
 48  ω   -102.00 -76.00   0.50    0.05    --  -48.82-125.00-150.00   52
 49  ω   -144.00-119.00   0.50    0.17    --  -90.00 -90.00  56.00   50
 50  ω   -120.00 -74.00   0.50    0.05    --  -48.82-125.00 150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0606858000
_diffrn_orient_matrix_UB_12      0.0431372000
_diffrn_orient_matrix_UB_13      0.0124926000
_diffrn_orient_matrix_UB_21      -0.0050227000
_diffrn_orient_matrix_UB_22      -0.0984152000
_diffrn_orient_matrix_UB_23      0.0378777000
_diffrn_orient_matrix_UB_31      0.0428540000
_diffrn_orient_matrix_UB_32      0.0495163000
_diffrn_orient_matrix_UB_33      0.0641694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              -27
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                5903
_reflns_number_total             6203
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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         0.9441
_refine_diff_density_min         -1.2206
_refine_diff_density_rms         0.0973
_refine_ls_d_res_high            0.7842
_refine_ls_d_res_low             11.0204
_refine_ls_goodness_of_fit_ref   1.0370
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.0370
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+20.1700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0916
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
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 0.363181(9) 0.824247(15) 0.238694(9) 0.01731(8) Uani 1.000000 .
S1 S 0.46558(3) 0.89853(5) 0.30562(3) 0.02185(14) Uani 1.000000 .
O1 O 0.42602(9) 1.01352(16) 0.51136(10) 0.0263(4) Uani 1.000000 .
N1 N 0.35868(10) 0.88672(17) 0.32898(10) 0.0187(4) Uani 1.000000 .
N2 N 0.44165(11) 0.96114(18) 0.41665(11) 0.0214(4) Uani 1.000000 .
H2 H 0.48236(11) 0.98053(18) 0.43153(11) 0.0256(5) Uiso 1.000000 R
N3 N 0.38616(10) 0.76081(18) 0.16159(11) 0.0198(4) Uani 1.000000 .
N4 N 0.39524(10) 0.68211(17) 0.27583(11) 0.0190(4) Uani 1.000000 .
N5 N 0.26939(10) 0.77800(17) 0.19513(10) 0.0190(4) Uani 1.000000 .
N6 N 0.32328(11) 0.95414(17) 0.18753(11) 0.0210(4) Uani 1.000000 .
C1 C 0.41949(12) 0.9175(2) 0.35571(13) 0.0192(5) Uani 1.000000 .
C2 C 0.40362(13) 0.9763(2) 0.45586(13) 0.0207(5) Uani 1.000000 .
C3 C 0.33620(13) 0.9470(2) 0.42609(13) 0.0203(5) Uani 1.000000 .
C4 C 0.29169(14) 0.9643(2) 0.45972(14) 0.0266(6) Uani 1.000000 .
H4 H 0.30566(14) 0.9948(2) 0.50203(14) 0.0320(7) Uiso 1.000000 R
C5 C 0.22737(14) 0.9370(2) 0.43136(15) 0.0276(6) Uani 1.000000 .
H5 H 0.19725(14) 0.9483(2) 0.45418(15) 0.0332(7) Uiso 1.000000 R
C6 C 0.20726(13) 0.8927(2) 0.36903(14) 0.0262(6) Uani 1.000000 .
H6 H 0.16317(13) 0.8742(2) 0.34958(14) 0.0314(7) Uiso 1.000000 R
C7 C 0.25033(13) 0.8754(2) 0.33507(13) 0.0222(5) Uani 1.000000 .
H7 H 0.23573(13) 0.8452(2) 0.29266(13) 0.0267(6) Uiso 1.000000 R
C8 C 0.31550(13) 0.9022(2) 0.36314(13) 0.0201(5) Uani 1.000000 .
C9 C 0.38571(14) 0.8090(2) 0.10618(14) 0.0252(6) Uani 1.000000 .
H9 H 0.37437(14) 0.8797(2) 0.10119(14) 0.0303(7) Uiso 1.000000 R
C10 C 0.40108(15) 0.7599(2) 0.05624(14) 0.0291(6) Uani 1.000000 .
H10 H 0.40065(15) 0.7965(2) 0.01791(14) 0.0349(7) Uiso 1.000000 R
C11 C 0.41708(15) 0.6570(3) 0.06275(15) 0.0302(6) Uani 1.000000 .
H11 H 0.42734(15) 0.6215(3) 0.02880(15) 0.0362(7) Uiso 1.000000 R
C12 C 0.41791(14) 0.6066(2) 0.11936(14) 0.0259(6) Uani 1.000000 .
H12 H 0.42848(14) 0.5356(2) 0.12473(14) 0.0311(7) Uiso 1.000000 R
C13 C 0.40316(13) 0.6603(2) 0.16848(13) 0.0219(5) Uani 1.000000 .
C14 C 0.40757(12) 0.6153(2) 0.23253(13) 0.0200(5) Uani 1.000000 .
C15 C 0.42486(13) 0.5135(2) 0.24967(14) 0.0241(5) Uani 1.000000 .
H15 H 0.43179(13) 0.4673(2) 0.21839(14) 0.0289(6) Uiso 1.000000 R
C16 C 0.43177(14) 0.4805(2) 0.31247(14) 0.0260(6) Uani 1.000000 .
H16 H 0.44320(14) 0.4113(2) 0.32493(14) 0.0311(7) Uiso 1.000000 R
C17 C 0.42178(14) 0.5498(2) 0.35702(14) 0.0258(6) Uani 1.000000 .
H17 H 0.42758(14) 0.5292(2) 0.40088(14) 0.0309(7) Uiso 1.000000 R
C18 C 0.40319(13) 0.6497(2) 0.33707(13) 0.0221(5) Uani 1.000000 .
H18 H 0.39587(13) 0.6965(2) 0.36779(13) 0.0265(6) Uiso 1.000000 R
C19 C 0.24451(13) 0.6868(2) 0.20446(14) 0.0229(5) Uani 1.000000 .
H19 H 0.27242(13) 0.6376(2) 0.23212(14) 0.0274(6) Uiso 1.000000 R
C20 C 0.18007(14) 0.6615(2) 0.17547(15) 0.0259(6) Uani 1.000000 .
H20 H 0.16397(14) 0.5971(2) 0.18405(15) 0.0311(7) Uiso 1.000000 R
C21 C 0.13955(14) 0.7315(2) 0.13383(15) 0.0284(6) Uani 1.000000 .
H21 H 0.09521(14) 0.7158(2) 0.11306(15) 0.0341(7) Uiso 1.000000 R
C22 C 0.16464(14) 0.8253(2) 0.12278(14) 0.0263(6) Uani 1.000000 .
H22 H 0.13766(14) 0.8739(2) 0.09371(14) 0.0316(7) Uiso 1.000000 R
C23 C 0.22965(13) 0.8479(2) 0.15460(13) 0.0201(5) Uani 1.000000 .
C24 C 0.26041(13) 0.9461(2) 0.14930(13) 0.0212(5) Uani 1.000000 .
C25 C 0.22908(15) 1.0258(2) 0.10788(14) 0.0281(6) Uani 1.000000 .
H25 H 0.18509(15) 1.0186(2) 0.08170(14) 0.0337(7) Uiso 1.000000 R
C26 C 0.26236(16) 1.1153(2) 0.10509(16) 0.0322(6) Uani 1.000000 .
H26 H 0.24167(16) 1.1705(2) 0.07737(16) 0.0386(8) Uiso 1.000000 R
C27 C 0.32647(17) 1.1225(2) 0.14366(17) 0.0341(7) Uani 1.000000 .
H27 H 0.35060(17) 1.1827(2) 0.14219(17) 0.0409(8) Uiso 1.000000 R
C28 C 0.35541(15) 1.0416(2) 0.18452(15) 0.0286(6) Uani 1.000000 .
H28 H 0.39928(15) 1.0479(2) 0.21123(15) 0.0344(7) Uiso 1.000000 R
P1 P 0.43846(3) 0.69686(5) 0.54188(3) 0.02274(15) Uani 1.000000 .
F1 F 0.50815(8) 0.64487(15) 0.55497(9) 0.0321(4) Uani 1.000000 .
F2 F 0.43362(9) 0.64543(16) 0.60818(10) 0.0378(4) Uani 1.000000 .
F3 F 0.36931(9) 0.74732(17) 0.52959(10) 0.0430(5) Uani 1.000000 .
F4 F 0.44391(10) 0.74724(16) 0.47669(9) 0.0389(4) Uani 1.000000 .
F5 F 0.40556(10) 0.59581(16) 0.50244(11) 0.0436(5) Uani 1.000000 .
F6 F 0.47235(10) 0.79475(16) 0.58335(10) 0.0394(4) Uani 1.000000 .


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 2.4392(6) . ?
Ru1 N1 2.137(2) . ?
Ru1 N3 2.055(2) . ?
Ru1 N4 2.048(2) . ?
Ru1 N5 2.052(2) . ?
Ru1 N6 2.054(2) . ?
S1 C1 1.712(3) . ?
O1 C2 1.236(3) . ?
N1 C1 1.329(3) . ?
N1 C8 1.383(3) . ?
N2 H2 0.8800 . ?
N2 C1 1.368(3) . ?
N2 C2 1.375(4) . ?
N3 C9 1.345(4) . ?
N3 C13 1.355(4) . ?
N4 C14 1.363(4) . ?
N4 C18 1.341(4) . ?
N5 C19 1.348(4) . ?
N5 C23 1.363(3) . ?
N6 C24 1.360(4) . ?
N6 C28 1.350(4) . ?
C2 C3 1.456(4) . ?
C3 C4 1.403(4) . ?
C3 C8 1.410(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C13 C14 1.472(4) . ?
C14 C15 1.396(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(4) . ?
C23 C24 1.465(4) . ?
C24 C25 1.396(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(4) . ?
C28 H28 0.9500 . ?
P1 F1 1.6063(18) . ?
P1 F2 1.6098(19) . ?
P1 F3 1.5895(19) . ?
P1 F4 1.5874(19) . ?
P1 F5 1.605(2) . ?
P1 F6 1.596(2) . ?

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
N1 Ru1 S1 67.20(6) . . ?
N3 Ru1 S1 102.80(6) . . ?
N3 Ru1 N1 168.93(8) . . ?
N4 Ru1 S1 89.63(6) . . ?
N4 Ru1 N1 95.66(9) . . ?
N4 Ru1 N3 79.08(9) . . ?
N5 Ru1 S1 168.23(6) . . ?
N5 Ru1 N1 101.39(8) . . ?
N5 Ru1 N3 88.81(8) . . ?
N5 Ru1 N4 94.57(9) . . ?
N6 Ru1 S1 98.14(7) . . ?
N6 Ru1 N1 92.23(9) . . ?
N6 Ru1 N3 93.99(9) . . ?
N6 Ru1 N4 170.61(9) . . ?
N6 Ru1 N5 78.84(9) . . ?
C1 S1 Ru1 79.41(9) . . ?
C1 N1 Ru1 100.25(16) . . ?
C8 N1 Ru1 140.89(18) . . ?
C8 N1 C1 118.9(2) . . ?
C1 N2 H2 118.31(14) . . ?
C2 N2 H2 118.31(14) . . ?
C2 N2 C1 123.4(2) . . ?
C9 N3 Ru1 126.4(2) . . ?
C13 N3 Ru1 115.40(18) . . ?
C13 N3 C9 118.2(2) . . ?
C14 N4 Ru1 115.29(17) . . ?
C18 N4 Ru1 126.05(19) . . ?
C18 N4 C14 118.6(2) . . ?
C19 N5 Ru1 125.58(18) . . ?
C23 N5 Ru1 115.76(17) . . ?
C23 N5 C19 118.6(2) . . ?
C24 N6 Ru1 115.69(18) . . ?
C28 N6 Ru1 125.62(19) . . ?
C28 N6 C24 118.4(2) . . ?
N1 C1 S1 113.05(19) . . ?
N2 C1 S1 124.4(2) . . ?
N2 C1 N1 122.6(2) . . ?
N2 C2 O1 121.3(2) . . ?
C3 C2 O1 124.0(2) . . ?
C3 C2 N2 114.7(2) . . ?
C4 C3 C2 120.1(2) . . ?
C8 C3 C2 119.9(2) . . ?
C8 C3 C4 120.0(2) . . ?
H4 C4 C3 119.90(16) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.90(17) . . ?
H5 C5 C4 120.27(17) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.27(16) . . ?
H6 C6 C5 119.41(16) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.41(16) . . ?
H7 C7 C6 119.97(16) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.97(16) . . ?
C3 C8 N1 120.5(2) . . ?
C7 C8 N1 120.4(2) . . ?
C7 C8 C3 119.1(2) . . ?
H9 C9 N3 118.70(16) . . ?
C10 C9 N3 122.6(3) . . ?
C10 C9 H9 118.70(18) . . ?
H10 C10 C9 120.42(18) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.42(18) . . ?
H11 C11 C10 120.56(18) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.56(18) . . ?
H12 C12 C11 120.27(18) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.27(17) . . ?
C12 C13 N3 121.7(3) . . ?
C14 C13 N3 114.8(2) . . ?
C14 C13 C12 123.4(3) . . ?
C13 C14 N4 114.7(2) . . ?
C15 C14 N4 121.4(2) . . ?
C15 C14 C13 123.8(3) . . ?
H15 C15 C14 120.32(16) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.32(17) . . ?
H16 C16 C15 120.55(17) . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.55(17) . . ?
H17 C17 C16 120.27(17) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.27(17) . . ?
C17 C18 N4 122.1(3) . . ?
H18 C18 N4 118.94(16) . . ?
H18 C18 C17 118.94(17) . . ?
H19 C19 N5 118.58(15) . . ?
C20 C19 N5 122.8(3) . . ?
C20 C19 H19 118.58(17) . . ?
H20 C20 C19 120.55(17) . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.55(17) . . ?
H21 C21 C20 120.49(17) . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.49(17) . . ?
H22 C22 C21 120.14(17) . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.14(17) . . ?
C22 C23 N5 120.8(3) . . ?
C24 C23 N5 114.7(2) . . ?
C24 C23 C22 124.4(2) . . ?
C23 C24 N6 114.8(2) . . ?
C25 C24 N6 121.5(3) . . ?
C25 C24 C23 123.7(3) . . ?
H25 C25 C24 120.11(17) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.11(18) . . ?
H26 C26 C25 120.82(18) . . ?
C27 C26 C25 118.4(3) . . ?
C27 C26 H26 120.82(18) . . ?
H27 C27 C26 120.11(18) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.11(19) . . ?
C27 C28 N6 122.2(3) . . ?
H28 C28 N6 118.92(16) . . ?
H28 C28 C27 118.92(19) . . ?
F2 P1 F1 89.80(10) . . ?
F3 P1 F1 179.26(11) . . ?
F3 P1 F2 89.49(11) . . ?
F4 P1 F1 89.67(10) . . ?
F4 P1 F2 179.46(11) . . ?
F4 P1 F3 91.04(11) . . ?
F5 P1 F1 89.19(11) . . ?
F5 P1 F2 89.00(12) . . ?
F5 P1 F3 90.59(12) . . ?
F5 P1 F4 91.08(12) . . ?
F6 P1 F1 89.69(11) . . ?
F6 P1 F2 89.24(11) . . ?
F6 P1 F3 90.51(12) . . ?
F6 P1 F4 90.67(11) . . ?
F6 P1 F5 177.92(12) . . ?

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 3.01(12) . . . . ?
Ru1 N1 C1 N2 -177.98(14) . . . . ?
Ru1 N1 C8 C3 178.1(3) . . . . ?
Ru1 N1 C8 C7 -3.2(3) . . . . ?
Ru1 N3 C9 C10 -179.1(2) . . . . ?
Ru1 N3 C13 C12 177.91(19) . . . . ?
Ru1 N3 C13 C14 -4.84(18) . . . . ?
Ru1 N4 C14 C13 6.88(19) . . . . ?
Ru1 N4 C14 C15 -174.96(18) . . . . ?
Ru1 N4 C18 C17 176.3(2) . . . . ?
Ru1 N5 C19 C20 177.5(2) . . . . ?
Ru1 N5 C23 C22 -179.33(19) . . . . ?
Ru1 N5 C23 C24 -0.74(19) . . . . ?
Ru1 N6 C24 C23 4.4(2) . . . . ?
Ru1 N6 C24 C25 -174.63(19) . . . . ?
Ru1 N6 C28 C27 173.4(3) . . . . ?
S1 C1 N1 C8 -176.99(17) . . . . ?
S1 C1 N2 C2 179.5(2) . . . . ?
O1 C2 N2 C1 178.0(2) . . . . ?
O1 C2 C3 C4 2.5(3) . . . . ?
O1 C2 C3 C8 -178.1(3) . . . . ?
N1 C1 N2 C2 0.6(3) . . . . ?
N1 C8 C3 C2 -0.7(3) . . . . ?
N1 C8 C3 C4 178.7(3) . . . . ?
N1 C8 C7 C6 -178.8(3) . . . . ?
N2 C2 C3 C4 -176.3(2) . . . . ?
N2 C2 C3 C8 3.1(3) . . . . ?
N3 C9 C10 C11 0.6(3) . . . . ?
N3 C13 C12 C11 1.8(3) . . . . ?
N3 C13 C14 N4 -1.3(3) . . . . ?
N3 C13 C14 C15 -179.4(2) . . . . ?
N4 C14 C13 C12 175.9(2) . . . . ?
N4 C14 C15 C16 -2.2(3) . . . . ?
N4 C18 C17 C16 -0.8(3) . . . . ?
N5 C19 C20 C21 1.6(3) . . . . ?
N5 C23 C22 C21 1.7(3) . . . . ?
N5 C23 C24 N6 -2.4(3) . . . . ?
N5 C23 C24 C25 176.6(2) . . . . ?
N6 C24 C23 C22 176.1(2) . . . . ?
N6 C24 C25 C26 0.2(3) . . . . ?
N6 C28 C27 C26 0.9(4) . . . . ?
C2 C3 C4 C5 179.7(3) . . . . ?
C2 C3 C8 C7 -179.4(2) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C3 C8 C7 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 -175.2(3) . . . . ?
C12 C13 C14 C15 -2.2(3) . . . . ?
C13 C14 C15 C16 175.7(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C24 -176.7(3) . . . . ?
C22 C23 C24 C25 -4.8(3) . . . . ?
C23 C24 C25 C26 -178.7(3) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C28 -0.9(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 0.000 0.275 0.750 70.0 18.0 '1.8 H2O'
2 0.000 0.725 0.250 70.0 16.9 '1.8 H2O'
3 0.250 0.250 0.500 50.9 2.4 '0.2 H2O'
4 0.250 0.750 0.000 50.9 2.4 '0.2 H2O'
5 0.500 0.225 0.250 70.0 16.9 '1.8 H2O'
6 0.500 0.775 0.750 70.0 18.0 '1.8 H2O'
7 0.750 0.250 0.000 50.9 2.4 '0.2 H2O'
8 0.750 0.750 0.500 50.9 2.4 '0.2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.130
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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-nadija
_database_code_depnum_ccdc_archive 'CCDC 2355449'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C58 H49 N2 O P4 Ru S, C3 H6 O, F6 P, 1[C2H6O]'
_chemical_formula_sum            'C63 H61 F6 N2 O3 P5 Ru1 S1'
_chemical_formula_weight         1296.188
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         ' C33 H6 O3 P3 F6 Ru1 S1 N4'
_chemical_oxdiff_usercomment     'Alzir - Nadija'
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 0.01788 0.00908 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'
F 0.07327 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 '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 0.03110 0.01806 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'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 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 0.07671 3.30287 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 0.33376 0.55840 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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           ' P -2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      7
_cell_length_a                   15.2901(3)
_cell_length_b                   11.7639(3)
_cell_length_c                   16.7665(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0784(16)
_cell_angle_gamma                90
_cell_volume                     3008.18(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30366
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      77.8750
_cell_measurement_theta_min      3.7430
_exptl_absorpt_coefficient_mu    4.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       prism
_exptl_crystal_F_000             1339.950
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 1 0.0418
3 2 10 0.0632
3 6 -6 0.0490
-3 -2 -10 0.0524
-8 2 6 0.0459
8 -2 -6 0.0230
1 -3 10 0.0619
-1 3 -10 0.0462

_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0047 -1.9982 0.9995 -0.1959 -0.1207 0.1823
2.6346 2.2321 9.7788 0.6029 0.3261 0.7282
3.0240 5.9866 -6.0667 0.5159 0.2831 -0.8085
-2.6190 -2.2036 -9.7976 -0.6001 -0.3246 -0.7311
-8.3412 1.8764 5.9181 -0.4378 0.8024 0.4055
8.3412 -1.8764 -5.9181 0.4378 -0.8024 -0.4055
1.0020 -3.3818 9.5779 0.0819 -0.1551 0.9845
-0.8234 3.3252 -9.6514 -0.0724 0.1376 -0.9878

_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71455
_diffrn_reflns_point_group_measured_fraction_full 0.8559
_diffrn_reflns_point_group_measured_fraction_max 0.8557
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         4.60
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -37.00   0.50    0.94    --  -48.82 -29.00 146.00  164
  2  ω    -27.00  25.00   0.50    0.94    --  -48.82  29.00 -51.00  104
  3  ω    -19.00   6.00   0.50    0.94    --   48.82 -29.00 146.00   50
  4  ω     42.00 122.00   0.50    0.94    --   48.82  29.00 -51.00  160
  5  ω   -145.00-120.00   0.50    3.78    --  -90.00 -29.00 146.00   50
  6  ω    103.00 156.00   0.50    3.78    --  111.50  29.00 -51.00  106
  7  ω    -25.00  24.00   0.50    0.94    --  -48.82  19.00  90.00   98
  8  ω   -118.00 -85.00   0.50    0.94    --  -48.82-125.00 120.00   66
  9  ω    -62.00  -4.00   0.50    0.94    --  -48.82  57.00-180.00  116
 10  ω   -113.00 -76.00   0.50    0.94    --  -48.82-125.00 -60.00   74
 11  ω   -118.00 -74.00   0.50    0.94    --  -48.82-125.00  90.00   88
 12  ω     52.00  94.00   0.50    0.94    --   48.82-125.00   0.00   84
 13  ω    -21.00   4.00   0.50    0.94    --   48.82 -19.00 -60.00   50
 14  ω    -83.00 -21.00   0.50    3.78    --  -90.00 125.00   0.00  124
 15  ω     72.00 107.00   0.50    3.78    --  111.50-103.00 -37.30   70
 16  ω    101.00 157.00   0.50    3.78    --  111.50  15.00 120.00  112
 17  ω     40.00  69.00   0.50    3.78    --  111.50 -61.00 -30.00   58
 18  ω     59.00  85.00   0.50    3.78    --  111.50-125.00  60.00   52
 19  ω     63.00 104.00   0.50    3.78    --  111.50-110.00-145.30   82
 20  ω    111.00 144.00   0.50    3.78    --  111.50  45.00 150.00   66
 21  ω     40.00  71.00   0.50    3.78    --  111.50 -61.00 -60.00   62
 22  ω     63.00 105.00   0.50    3.78    --  111.50 -77.00 150.00   84
 23  ω     55.00 103.00   0.50    3.78    --  111.50-118.00  10.89   96
 24  ω    109.00 178.00   0.50    3.78    --  111.50  79.00 158.73  138
 25  ω    115.00 165.00   0.50    3.78    --  111.50  15.00-120.00  100
 26  ω     42.00  68.00   0.50    3.78    --  111.50 -61.00 150.00   52
 27  ω     42.00  93.00   0.50    3.78    --  111.50-125.00  90.00  102
 28  ω     60.00 104.00   0.50    3.78    --  111.50-107.00-125.40   88
 29  ω     61.00 109.00   0.50    3.78    --  111.50-125.00 -30.00   96
 30  ω     43.00 105.00   0.50    3.78    --  111.50 -95.00  30.00  124
 31  ω     95.00 125.00   0.50    3.78    --  111.50 125.00-150.00   60
 32  ω    131.00 171.00   0.50    3.78    --  111.50 125.00-150.00   80
 33  ω    108.00 134.00   0.50    3.78    --  111.50 -87.00 -16.52   52
 34  ω    126.00 177.00   0.50    3.78    --  111.50  61.00   0.00  102
 35  ω     41.00 115.00   0.50    3.78    --  111.50-132.00 174.65  148
 36  ω    101.00 172.00   0.50    3.78    --  111.50  45.00  90.00  142
 37  ω     45.00  99.00   0.50    3.78    --  111.50 -95.00 120.00  108
 38  ω     81.00 122.00   0.50    3.78    --  111.50-139.00  84.03   82
 39  ω    101.00 140.00   0.50    3.78    --  111.50  45.00-150.00   78
 40  ω     43.00  70.00   0.50    3.78    --  111.50 -61.00-120.00   54
 41  ω     42.00  67.00   0.50    3.78    --  111.50 -59.00-165.14   50
 42  ω     60.00 104.00   0.50    3.78    --  111.50-106.00  93.35   88
 43  ω     61.00  87.00   0.50    3.78    --  111.50 -77.00 -60.00   52
 44  ω    119.00 155.00   0.50    3.78    --  111.50  36.00 -80.86   72
 45  ω    118.00 161.00   0.50    3.78    --  111.50  30.00 -30.00   86
 46  ω     40.00  70.00   0.50    3.78    --  111.50 -61.00  30.00   60
 47  ω    137.00 177.00   0.50    3.78    --  111.50 125.00  60.00   80
 48  ω     44.00  73.00   0.50    3.78    --  111.50-125.00-120.00   58
 49  ω     83.00 111.00   0.50    3.78    --  111.50-125.00-120.00   56
 50  ω    104.00 177.00   0.50    3.78    --  111.50  45.00  60.00  146
 51  ω     68.00  94.00   0.50    3.78    --  111.50-149.00-179.69   52
 52  ω    103.00 129.00   0.50    3.78    --  111.50-149.00-179.69   52
 53  ω     79.00 108.00   0.50    3.78    --  111.50-111.00-175.60   58
 54  ω    107.00 155.00   0.50    3.78    --  111.50  15.00  30.00   96
 55  ω     81.00 106.00   0.50    3.78    --  111.50-100.00 -93.28   50
 56  ω     68.00 105.00   0.50    3.78    --  111.50 -77.00-150.00   74
 57  ω     56.00  96.00   0.50    3.78    --  111.50 -95.00   0.00   80
 58  ω     63.00  88.00   0.50    3.78    --  111.50-169.00  -4.08   50
 59  ω    102.00 143.00   0.50    3.78    --  111.50-169.00  -4.08   82
 60  ω     63.00  89.00   0.50    3.78    --  111.50 -87.00 -16.52   52
 61  ω     41.00  75.00   0.50    3.78    --  111.50-111.00-175.60   68
 62  ω     57.00  83.00   0.50    3.78    --  111.50 -77.00  30.00   52
 63  ω     53.00  78.00   0.50    3.78    --  111.50 -77.00  90.00   50
 64  ω     64.00  97.00   0.50    3.78    --  111.50 -95.00  90.00   66
 65  ω     81.00 107.00   0.50    3.78    --  111.50 -83.00-102.87   52
 66  ω     42.00  69.00   0.50    3.78    --  111.50 -61.00 -90.00   54
 67  ω     43.00  68.00   0.50    3.78    --  111.50 -61.00-180.00   50
 68  ω    147.00 174.00   0.50    3.78    --  111.50  15.00-180.00   54
 69  ω    134.00 160.00   0.50    3.78    --  111.50 125.00 120.00   52
 70  ω     41.00  76.00   0.50    3.78    --  111.50-100.00 -93.28   70
 71  ω     53.00  79.00   0.50    3.78    --  111.50 -81.00 140.26   52
 72  ω     64.00 105.00   0.50    3.78    --  111.50 -95.00 -90.00   82
 73  ω     47.00  73.00   0.50    3.78    --  111.50 -95.00 -30.00   52
 74  ω     40.00  77.00   0.50    3.78    --  111.50-125.00 -60.00   74
 75  ω    132.00 171.00   0.50    3.78    --  111.50  45.00  30.00   78
 76  ω     72.00 107.00   0.50    3.78    --  111.50-106.00  84.45   70
 77  ω     40.00  72.00   0.50    3.78    --  111.50 -84.00 108.49   64
 78  ω     84.00 110.00   0.50    3.78    --  111.50 -84.00 108.49   52
 79  ω     45.00  71.00   0.50    3.78    --  111.50 -95.00-120.00   52
 80  ω     49.00  74.00   0.50    3.78    --  111.50-125.00   0.00   50
 81  ω     47.00  73.00   0.50    3.78    --  111.50-125.00 120.00   52
 82  ω    105.00 140.00   0.50    3.78    --  111.50  45.00 -30.00   70
 83  ω    115.00 153.00   0.50    3.78    --  111.50  45.00 120.00   76
 84  ω     62.00 127.00   0.50    3.78    --  111.50-146.00  54.19  130
 85  ω    104.00 138.00   0.50    3.78    --  111.50  61.00-120.00   68
 86  ω    130.00 177.00   0.50    3.78    --  111.50  61.00 -60.00   94
 87  ω    102.00 143.00   0.50    3.78    --  111.50  61.00 120.00   82
 88  ω    140.00 168.00   0.50    3.78    --  111.50 125.00   0.00   56
 89  ω     83.00 109.00   0.50    3.78    --  111.50 -78.00 110.34   52
 90  ω     91.00 126.00   0.50    3.78    --  111.50  74.00 135.81   70
 91  ω    136.00 178.00   0.50    3.78    --  111.50  74.00 135.81   84
 92  ω     85.00 111.00   0.50    3.78    --  111.50 -84.00 155.05   52
 93  ω     90.00 116.00   0.50    3.78    --  111.50 -86.00 -10.04   52
 94  ω     79.00 105.00   0.50    3.78    --  111.50-108.00-102.80   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0843511000
_diffrn_orient_matrix_UB_12      0.0674242000
_diffrn_orient_matrix_UB_13      0.0235341000
_diffrn_orient_matrix_UB_21      -0.0555583000
_diffrn_orient_matrix_UB_22      0.1009656000
_diffrn_orient_matrix_UB_23      0.0252686000
_diffrn_orient_matrix_UB_31      0.0009454000
_diffrn_orient_matrix_UB_32      -0.0489919000
_diffrn_orient_matrix_UB_33      0.0853919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.712
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              -18
_reflns_number_gt                9261
_reflns_number_total             9784
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.1786
_refine_diff_density_min         -0.4145
_refine_diff_density_rms         0.0960
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.020(7)
_refine_ls_d_res_high            0.8200
_refine_ls_d_res_low             9.6219
_refine_ls_goodness_of_fit_ref   1.0444
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    105
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9784
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.0323
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1017P)²+1.0487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1468
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1S-C1S
 1.21 with sigma of 0.02
 C1S-C2S = C1S-C3S
 1.5 with sigma of 0.02
 P1-F2 = P1-F3 = P1-F1 = P1-F5 = P1-F6 = P1-F4
 1.65 with sigma of 0.02
 O1S-C2S = O1S-C3S
 2.38 with sigma of 0.04
 C1S-C2S \\sim C1S-C3S
 with sigma of 0.02
 C2S-O1S \\sim C3S-O1S
 with sigma of 0.04
 F2-F1 \\sim F3-F5 \\sim F4-F6
 with sigma of 0.05
 P1-F2 \\sim P1-F3 \\sim P1-F1 \\sim P1-F5 \\sim P1-F6 \\sim P1-F4
 with sigma of 0.02
 F2-F3 \\sim F2-F5 \\sim F2-F6 \\sim F2-F4 \\sim F1-F3 \\sim F1-F5 \\sim F1-F6
\\sim F1-F4
 with sigma of 0.04
3. Restrained planarity
 O1S, C1S, C2S, C3S
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
O1S \\sim C1S \\sim C2S \\sim C3S: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
P1 \\sim F2 \\sim F3 \\sim F1 \\sim F5 \\sim F6 \\sim F4: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
N1 \\sim C2 \\sim C3 \\sim C8 \\sim N2 \\sim C1: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(N1) = Uanis(N2)
5. Rigid body (RIGU) restrains
 O1S, C1S, C2S, C3S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F2, F3, F1, F5, F6, F4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C8, N2, C1, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C34(H34a,H34b)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), N2(H2), 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), C323(H323), C324(H324),
 C325(H325), C326(H326), C327(H327), 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:
 C2S(H2Sa,H2Sb,H2Sc), C3S(H3Sa,H3Sb,H3Sc)
;
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
_atom_site_refinement_flags_adp
Ru1 Ru 0.46980(3) 0.33470(9) 0.43093(3) 0.0361(4) Uani 1.000000 . .
S1 S 0.43121(10) 0.17470(13) 0.51594(9) 0.0496(3) Uani 1.000000 . .
P5 P 0.47729(9) 0.44659(11) 0.31572(8) 0.0369(3) Uani 1.000000 . .
P2 P 0.42096(10) 0.22645(11) 0.32059(8) 0.0413(3) Uani 1.000000 . .
P3 P 0.61991(9) 0.30283(11) 0.44136(8) 0.0361(3) Uani 1.000000 . .
P4 P 0.53535(8) 0.45487(11) 0.53194(8) 0.0342(3) Uani 1.000000 . .
O1 O 0.2623(3) 0.4965(5) 0.4145(4) 0.0712(14) Uani 1.000000 . .
N1 N 0.3327(4) 0.3432(6) 0.4624(4) 0.0564(9) Uani 1.000000 . U
C1 C 0.3309(4) 0.2438(6) 0.5051(4) 0.0516(13) Uani 1.000000 . U
C2 C 0.2581(5) 0.4039(6) 0.4498(4) 0.0563(14) Uani 1.000000 . U
C3 C 0.1777(5) 0.3576(7) 0.4777(5) 0.0584(16) Uani 1.000000 . U
C4 C 0.0980(5) 0.4136(7) 0.4631(5) 0.0663(18) Uani 1.000000 . .
H4 H 0.0949(5) 0.4818(7) 0.4327(5) 0.080(2) Uiso 1.000000 R .
C5 C 0.0239(6) 0.3696(10) 0.4929(6) 0.086(3) Uani 1.000000 . .
H5 H -0.0297(6) 0.4104(10) 0.4851(6) 0.103(3) Uiso 1.000000 R .
C6 C 0.0249(6) 0.2716(8) 0.5322(6) 0.083(3) Uani 1.000000 . .
H6 H -0.0284(6) 0.2408(8) 0.5487(6) 0.099(3) Uiso 1.000000 R .
C7 C 0.1033(5) 0.2135(7) 0.5493(5) 0.069(2) Uani 1.000000 . .
H7 H 0.1052(5) 0.1469(7) 0.5815(5) 0.083(2) Uiso 1.000000 R .
C8 C 0.1779(5) 0.2548(6) 0.5188(4) 0.0579(15) Uani 1.000000 . U
C21 C 0.4495(5) 0.3290(5) 0.2441(3) 0.0485(14) Uani 1.000000 . .
H21a H 0.3993(5) 0.3475(5) 0.2058(3) 0.0582(17) Uiso 1.000000 R .
H21b H 0.5003(5) 0.3043(5) 0.2150(3) 0.0582(17) Uiso 1.000000 R .
C34 C 0.6487(3) 0.4312(5) 0.5023(3) 0.0372(10) Uani 1.000000 . .
H34a H 0.6908(3) 0.4149(5) 0.5484(3) 0.0447(12) Uiso 1.000000 R .
H34b H 0.6704(3) 0.4945(5) 0.4702(3) 0.0447(12) Uiso 1.000000 R .
N2 N 0.2600(3) 0.2018(6) 0.5338(3) 0.0564(9) Uani 1.000000 . U
H2 H 0.2639(3) 0.1396(6) 0.5630(3) 0.0677(11) Uiso 1.000000 R .
C111 C 0.4027(4) 0.5657(5) 0.2888(4) 0.0505(14) Uani 1.000000 . .
C112 C 0.3763(5) 0.5902(7) 0.2105(4) 0.0634(19) Uani 1.000000 . .
H112 H 0.3891(5) 0.5396(7) 0.1688(4) 0.076(2) Uiso 1.000000 R .
C113 C 0.3290(4) 0.6938(8) 0.1930(5) 0.068(2) Uani 1.000000 . .
H113 H 0.3082(4) 0.7107(8) 0.1396(5) 0.082(3) Uiso 1.000000 R .
C114 C 0.3137(5) 0.7682(7) 0.2531(6) 0.069(2) Uani 1.000000 . .
H114 H 0.2822(5) 0.8363(7) 0.2409(6) 0.083(2) Uiso 1.000000 R .
C115 C 0.3430(5) 0.7462(7) 0.3305(6) 0.071(2) Uani 1.000000 . .
H115 H 0.3337(5) 0.7994(7) 0.3716(6) 0.085(3) Uiso 1.000000 R .
C116 C 0.3873(4) 0.6435(6) 0.3483(4) 0.0529(15) Uani 1.000000 . .
H116 H 0.4070(4) 0.6271(6) 0.4021(4) 0.0635(18) Uiso 1.000000 R .
C121 C 0.5769(3) 0.5119(4) 0.2804(3) 0.0359(10) Uani 1.000000 . .
C122 C 0.6096(4) 0.4843(5) 0.2067(3) 0.0464(12) Uani 1.000000 . .
H122 H 0.5832(4) 0.4242(5) 0.1757(3) 0.0557(15) Uiso 1.000000 R .
C123 C 0.6784(4) 0.5419(5) 0.1786(4) 0.0491(13) Uani 1.000000 . .
H123 H 0.7001(4) 0.5209(5) 0.1289(4) 0.0590(15) Uiso 1.000000 R .
C124 C 0.7173(4) 0.6321(6) 0.2228(4) 0.0496(13) Uani 1.000000 . .
H124 H 0.7641(4) 0.6740(6) 0.2027(4) 0.0596(16) Uiso 1.000000 R .
C125 C 0.6865(4) 0.6593(5) 0.2964(4) 0.0469(13) Uani 1.000000 . .
H125 H 0.7136(4) 0.7184(5) 0.3278(4) 0.0563(15) Uiso 1.000000 R .
C126 C 0.6165(3) 0.6007(4) 0.3240(3) 0.0358(10) Uani 1.000000 . .
H126 H 0.5951(3) 0.6215(4) 0.3738(3) 0.0430(12) Uiso 1.000000 R .
C211 C 0.3022(4) 0.2048(6) 0.3048(4) 0.0488(13) Uani 1.000000 . .
C212 C 0.2470(5) 0.2889(6) 0.2702(5) 0.0621(18) Uani 1.000000 . .
H212 H 0.2711(5) 0.3580(6) 0.2522(5) 0.075(2) Uiso 1.000000 R .
C213 C 0.1569(5) 0.2714(8) 0.2620(5) 0.075(2) Uani 1.000000 . .
H213 H 0.1197(5) 0.3273(8) 0.2367(5) 0.090(3) Uiso 1.000000 R .
C214 C 0.1216(6) 0.1730(8) 0.2905(6) 0.077(2) Uani 1.000000 . .
H214 H 0.0600(6) 0.1609(8) 0.2854(6) 0.092(3) Uiso 1.000000 R .
C215 C 0.1779(5) 0.0905(7) 0.3273(6) 0.074(2) Uani 1.000000 . .
H215 H 0.1538(5) 0.0239(7) 0.3492(6) 0.089(3) Uiso 1.000000 R .
C216 C 0.2658(5) 0.1051(6) 0.3318(5) 0.0587(16) Uani 1.000000 . .
H216 H 0.3031(5) 0.0466(6) 0.3536(5) 0.0704(19) Uiso 1.000000 R .
C221 C 0.4631(4) 0.0878(5) 0.2919(3) 0.0444(12) Uani 1.000000 . .
C222 C 0.4496(4) 0.0529(6) 0.2141(4) 0.0506(14) Uani 1.000000 . .
H222 H 0.4176(4) 0.0996(6) 0.1761(4) 0.0607(16) Uiso 1.000000 R .
C223 C 0.4823(4) -0.0499(7) 0.1912(4) 0.0600(17) Uani 1.000000 . .
H223 H 0.4742(4) -0.0726(7) 0.1368(4) 0.072(2) Uiso 1.000000 R .
C224 C 0.5265(4) -0.1205(6) 0.2454(4) 0.0570(15) Uani 1.000000 . .
H224 H 0.5463(4) -0.1930(6) 0.2294(4) 0.0684(18) Uiso 1.000000 R .
C225 C 0.5418(5) -0.0843(6) 0.3237(4) 0.0551(14) Uani 1.000000 . .
H225 H 0.5733(5) -0.1316(6) 0.3616(4) 0.0661(17) Uiso 1.000000 R .
C226 C 0.5112(5) 0.0212(5) 0.3471(3) 0.0520(14) Uani 1.000000 . .
H226 H 0.5232(5) 0.0471(5) 0.4004(3) 0.0624(17) Uiso 1.000000 R .
C311 C 0.6644(4) 0.1849(4) 0.5042(4) 0.0418(12) Uani 1.000000 . .
C312 C 0.6329(4) 0.1661(5) 0.5789(4) 0.0462(14) Uani 1.000000 . .
H312 H 0.5891(4) 0.2149(5) 0.5974(4) 0.0555(16) Uiso 1.000000 R .
C313 C 0.6649(4) 0.0765(5) 0.6271(4) 0.0480(13) Uani 1.000000 . .
H313 H 0.6417(4) 0.0636(5) 0.6774(4) 0.0575(15) Uiso 1.000000 R .
C314 C 0.7303(4) 0.0063(6) 0.6021(4) 0.0569(15) Uani 1.000000 . .
H314 H 0.7519(4) -0.0551(6) 0.6345(4) 0.0682(18) Uiso 1.000000 R .
C315 C 0.7627(5) 0.0272(7) 0.5302(5) 0.0677(19) Uani 1.000000 . .
H315 H 0.8092(5) -0.0189(7) 0.5137(5) 0.081(2) Uiso 1.000000 R .
C316 C 0.7306(5) 0.1129(7) 0.4804(5) 0.0664(19) Uani 1.000000 . .
H316 H 0.7535(5) 0.1232(7) 0.4297(5) 0.080(2) Uiso 1.000000 R .
C322 C 0.6953(4) 0.3033(5) 0.3610(3) 0.0446(12) Uani 1.000000 . .
C323 C 0.7695(4) 0.3709(6) 0.3666(4) 0.0516(14) Uani 1.000000 . .
H323 H 0.7805(4) 0.4194(6) 0.4115(4) 0.0619(17) Uiso 1.000000 R .
C324 C 0.8292(5) 0.3683(7) 0.3056(5) 0.069(2) Uani 1.000000 . .
H324 H 0.8775(5) 0.4193(7) 0.3075(5) 0.083(2) Uiso 1.000000 R .
C325 C 0.8171(6) 0.2926(8) 0.2442(5) 0.078(3) Uani 1.000000 . .
H325 H 0.8591(6) 0.2863(8) 0.2053(5) 0.094(3) Uiso 1.000000 R .
C326 C 0.7435(6) 0.2257(8) 0.2393(4) 0.074(2) Uani 1.000000 . .
H326 H 0.7345(6) 0.1744(8) 0.1958(4) 0.089(3) Uiso 1.000000 R .
C327 C 0.6791(5) 0.2309(6) 0.2983(3) 0.0550(15) Uani 1.000000 . .
H327 H 0.6275(5) 0.1856(6) 0.2935(3) 0.0660(18) Uiso 1.000000 R .
C411 C 0.5362(3) 0.4189(4) 0.6377(3) 0.0359(10) Uani 1.000000 . .
C412 C 0.4599(3) 0.3849(5) 0.6702(3) 0.0432(12) Uani 1.000000 . .
H412 H 0.4076(3) 0.3777(5) 0.6364(3) 0.0519(14) Uiso 1.000000 R .
C413 C 0.4579(4) 0.3612(6) 0.7504(4) 0.0506(13) Uani 1.000000 . .
H413 H 0.4047(4) 0.3379(6) 0.7715(4) 0.0607(16) Uiso 1.000000 R .
C414 C 0.5331(4) 0.3713(6) 0.8001(3) 0.0507(13) Uani 1.000000 . .
H414 H 0.5316(4) 0.3557(6) 0.8555(3) 0.0608(16) Uiso 1.000000 R .
C415 C 0.6113(4) 0.4044(6) 0.7694(4) 0.0516(14) Uani 1.000000 . .
H415 H 0.6634(4) 0.4090(6) 0.8035(4) 0.0619(17) Uiso 1.000000 R .
C416 C 0.6131(3) 0.4303(5) 0.6895(3) 0.0434(12) Uani 1.000000 . .
H416 H 0.6660(3) 0.4559(5) 0.6690(3) 0.0521(14) Uiso 1.000000 R .
C421 C 0.5185(4) 0.6087(6) 0.5387(3) 0.0464(12) Uani 1.000000 . .
C422 C 0.4362(5) 0.6485(7) 0.5498(5) 0.0624(17) Uani 1.000000 . .
H422 H 0.3894(5) 0.5967(7) 0.5553(5) 0.075(2) Uiso 1.000000 R .
C423 C 0.4211(6) 0.7665(8) 0.5532(5) 0.077(2) Uani 1.000000 . .
H423 H 0.3640(6) 0.7949(8) 0.5600(5) 0.092(3) Uiso 1.000000 R .
C424 C 0.4923(7) 0.8423(7) 0.5461(5) 0.074(2) Uani 1.000000 . .
H424 H 0.4831(7) 0.9221(7) 0.5482(5) 0.089(3) Uiso 1.000000 R .
C425 C 0.5736(7) 0.8006(7) 0.5364(4) 0.073(2) Uani 1.000000 . .
H425 H 0.6212(7) 0.8515(7) 0.5317(4) 0.088(3) Uiso 1.000000 R .
C426 C 0.5874(5) 0.6860(6) 0.5333(4) 0.0525(15) Uani 1.000000 . .
H426 H 0.6450(5) 0.6583(6) 0.5275(4) 0.0629(18) Uiso 1.000000 R .
O1S O 0.2856(5) 0.0750(7) 0.6827(4) 0.097(2) Uani 1.000000 D U
C1S C 0.3406(6) 0.0574(6) 0.7369(5) 0.0770(19) Uani 1.000000 D U
C2S C 0.4342(6) 0.0446(10) 0.7236(7) 0.102(3) Uani 1.000000 D U
H2Sa H 0.4456(15) -0.033(3) 0.707(7) 0.153(5) Uiso 1.000000 GR .
H2Sb H 0.4500(19) 0.098(7) 0.682(5) 0.153(5) Uiso 1.000000 GR .
H2Sc H 0.4695(7) 0.061(10) 0.773(2) 0.153(5) Uiso 1.000000 GR .
C3S C 0.3145(6) 0.0493(9) 0.8190(5) 0.080(2) Uani 1.000000 D U
H3Sa H 0.333(5) 0.118(3) 0.8485(15) 0.120(3) Uiso 1.000000 GR .
H3Sb H 0.2506(8) 0.042(7) 0.8183(5) 0.120(3) Uiso 1.000000 GR .
H3Sc H 0.342(4) -0.017(4) 0.8452(17) 0.120(3) Uiso 1.000000 GR .
P1 P 0.86920(9) 0.68496(14) 0.50620(9) 0.0465(3) Uani 1.000000 D U
F2 F 0.7792(3) 0.7333(6) 0.4643(2) 0.0882(16) Uani 1.000000 D U
F3 F 0.8819(4) 0.5992(6) 0.4346(3) 0.1080(19) Uani 1.000000 D U
F1 F 0.9604(3) 0.6463(5) 0.5480(3) 0.0780(13) Uani 1.000000 D U
F5 F 0.8602(4) 0.7715(5) 0.5753(3) 0.1069(19) Uani 1.000000 D U
F6 F 0.9178(4) 0.7772(7) 0.4535(4) 0.118(2) Uani 1.000000 D U
F4 F 0.8223(4) 0.5912(6) 0.5539(3) 0.1026(17) Uani 1.000000 D U

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 -0.00000049(6) 0.00000057(4) 0.00000012(3) -0.00000026(6) -0.000000065(17)
-0.00000007(3) 0.00000035(10) -0.00000004(5) -0.00000007(2) -0.00000000(4)

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 0.000000040(5) -0.000000007(3) -0.0000000008(16) 0.0000000065(18)
0.0000000022(11) 0.0000000109(10) -0.000000023(4) -0.0000000006(10)
-0.0000000010(9) 0.0000000036(11) -0.000000047(8) 0.000000004(3)
0.0000000006(13) 0.0000000019(15) -0.000000007(2)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.4580(17) . ?
Ru1 P5 2.3470(15) . ?
Ru1 P2 2.3250(15) . ?
Ru1 P3 2.3200(15) . ?
Ru1 P4 2.3727(15) . ?
Ru1 N1 2.200(6) . ?
S1 C1 1.734(7) . ?
P5 C21 1.861(6) . ?
P5 C111 1.843(6) . ?
P5 C121 1.841(5) . ?
P2 C21 1.836(6) . ?
P2 C211 1.834(6) . ?
P2 C221 1.830(6) . ?
P3 C34 1.858(5) . ?
P3 C311 1.843(5) . ?
P3 C322 1.835(6) . ?
P4 C34 1.857(5) . ?
P4 C411 1.822(5) . ?
P4 C421 1.832(7) . ?
O1 C2 1.243(8) . ?
N1 C1 1.373(9) . ?
N1 C2 1.349(10) . ?
C1 N2 1.313(9) . ?
C2 C3 1.452(10) . ?
C3 C4 1.392(11) . ?
C3 C8 1.392(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.328(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(10) . ?
C8 N2 1.409(10) . ?
C21 H21a 0.9900 . ?
C21 H21b 0.9900 . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
N2 H2 0.8800 . ?
C111 C112 1.377(9) . ?
C111 C116 1.385(11) . ?
C112 H112 0.9500 . ?
C112 C113 1.437(12) . ?
C113 H113 0.9500 . ?
C113 C114 1.367(14) . ?
C114 H114 0.9500 . ?
C114 C115 1.367(12) . ?
C115 H115 0.9500 . ?
C115 C116 1.407(10) . ?
C116 H116 0.9500 . ?
C121 C122 1.404(8) . ?
C121 C126 1.390(7) . ?
C122 H122 0.9500 . ?
C122 C123 1.363(9) . ?
C123 H123 0.9500 . ?
C123 C124 1.402(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.390(9) . ?
C125 H125 0.9500 . ?
C125 C126 1.380(8) . ?
C126 H126 0.9500 . ?
C211 C212 1.400(10) . ?
C211 C216 1.387(9) . ?
C212 H212 0.9500 . ?
C212 C213 1.390(11) . ?
C213 H213 0.9500 . ?
C213 C214 1.376(13) . ?
C214 H214 0.9500 . ?
C214 C215 1.411(13) . ?
C215 H215 0.9500 . ?
C215 C216 1.352(11) . ?
C216 H216 0.9500 . ?
C221 C222 1.370(8) . ?
C221 C226 1.383(9) . ?
C222 H222 0.9500 . ?
C222 C223 1.374(10) . ?
C223 H223 0.9500 . ?
C223 C224 1.373(11) . ?
C224 H224 0.9500 . ?
C224 C225 1.384(10) . ?
C225 H225 0.9500 . ?
C225 C226 1.393(10) . ?
C226 H226 0.9500 . ?
C311 C312 1.391(9) . ?
C311 C316 1.400(9) . ?
C312 H312 0.9500 . ?
C312 C313 1.396(8) . ?
C313 H313 0.9500 . ?
C313 C314 1.384(10) . ?
C314 H314 0.9500 . ?
C314 C315 1.358(11) . ?
C315 H315 0.9500 . ?
C315 C316 1.377(11) . ?
C316 H316 0.9500 . ?
C322 C323 1.383(10) . ?
C322 C327 1.362(9) . ?
C323 H323 0.9500 . ?
C323 C324 1.418(10) . ?
C324 H324 0.9500 . ?
C324 C325 1.364(14) . ?
C325 H325 0.9500 . ?
C325 C326 1.371(14) . ?
C326 H326 0.9500 . ?
C326 C327 1.446(10) . ?
C327 H327 0.9500 . ?
C411 C412 1.382(7) . ?
C411 C416 1.417(7) . ?
C412 H412 0.9500 . ?
C412 C413 1.376(9) . ?
C413 H413 0.9500 . ?
C413 C414 1.376(9) . ?
C414 H414 0.9500 . ?
C414 C415 1.389(9) . ?
C415 H415 0.9500 . ?
C415 C416 1.376(9) . ?
C416 H416 0.9500 . ?
C421 C422 1.367(10) . ?
C421 C426 1.400(10) . ?
C422 H422 0.9500 . ?
C422 C423 1.409(11) . ?
C423 H423 0.9500 . ?
C423 C424 1.419(14) . ?
C424 H424 0.9500 . ?
C424 C425 1.356(14) . ?
C425 H425 0.9500 . ?
C425 C426 1.366(11) . ?
C426 H426 0.9500 . ?
O1S C1S 1.212(9) . ?
C1S C2S 1.472(11) . ?
C1S C3S 1.463(10) . ?
C2S H2Sa 0.9800 . ?
C2S H2Sb 0.9800 . ?
C2S H2Sc 0.9800 . ?
C3S H3Sa 0.9800 . ?
C3S H3Sb 0.9800 . ?
C3S H3Sc 0.9800 . ?
P1 F2 1.604(4) . ?
P1 F3 1.590(5) . ?
P1 F1 1.582(4) . ?
P1 F5 1.555(5) . ?
P1 F6 1.613(6) . ?
P1 F4 1.566(6) . ?

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
P5 Ru1 S1 159.14(6) . . ?
P2 Ru1 S1 88.01(6) . . ?
P2 Ru1 P5 71.58(5) . . ?
P3 Ru1 S1 96.29(6) . . ?
P3 Ru1 P5 92.68(5) . . ?
P3 Ru1 P2 103.39(6) . . ?
P4 Ru1 S1 98.57(5) . . ?
P4 Ru1 P5 102.15(6) . . ?
P4 Ru1 P2 171.80(6) . . ?
P4 Ru1 P3 71.16(5) . . ?
N1 Ru1 S1 67.90(16) . . ?
N1 Ru1 P5 105.94(16) . . ?
N1 Ru1 P2 87.58(18) . . ?
N1 Ru1 P3 160.71(15) . . ?
N1 Ru1 P4 99.41(18) . . ?
C1 S1 Ru1 80.1(2) . . ?
C21 P5 Ru1 95.28(18) . . ?
C111 P5 Ru1 124.2(2) . . ?
C111 P5 C21 107.4(3) . . ?
C121 P5 Ru1 126.08(17) . . ?
C121 P5 C21 105.0(3) . . ?
C121 P5 C111 96.7(2) . . ?
C21 P2 Ru1 96.72(18) . . ?
C211 P2 Ru1 116.7(2) . . ?
C211 P2 C21 105.8(3) . . ?
C221 P2 Ru1 126.7(2) . . ?
C221 P2 C21 107.2(3) . . ?
C221 P2 C211 101.7(3) . . ?
C34 P3 Ru1 95.98(16) . . ?
C311 P3 Ru1 119.2(2) . . ?
C311 P3 C34 103.6(3) . . ?
C322 P3 Ru1 127.9(2) . . ?
C322 P3 C34 105.4(3) . . ?
C322 P3 C311 101.3(3) . . ?
C34 P4 Ru1 94.25(16) . . ?
C411 P4 Ru1 121.98(18) . . ?
C411 P4 C34 106.5(2) . . ?
C421 P4 Ru1 125.3(2) . . ?
C421 P4 C34 107.6(3) . . ?
C421 P4 C411 99.3(2) . . ?
C1 N1 Ru1 98.1(4) . . ?
C2 N1 Ru1 142.7(5) . . ?
C2 N1 C1 119.0(5) . . ?
N1 C1 S1 113.8(5) . . ?
N2 C1 S1 122.2(5) . . ?
N2 C1 N1 124.0(6) . . ?
N1 C2 O1 117.8(6) . . ?
C3 C2 O1 123.7(7) . . ?
C3 C2 N1 118.4(6) . . ?
C4 C3 C2 121.1(7) . . ?
C8 C3 C2 120.9(7) . . ?
C8 C3 C4 117.9(7) . . ?
H4 C4 C3 120.2(4) . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2(6) . . ?
H5 C5 C4 119.1(6) . . ?
C6 C5 C4 121.8(9) . . ?
C6 C5 H5 119.1(5) . . ?
H6 C6 C5 119.7(5) . . ?
C7 C6 C5 120.5(8) . . ?
C7 C6 H6 119.7(5) . . ?
H7 C7 C6 120.8(5) . . ?
C8 C7 C6 118.4(7) . . ?
C8 C7 H7 120.8(5) . . ?
C7 C8 C3 121.4(7) . . ?
N2 C8 C3 116.3(6) . . ?
N2 C8 C7 122.1(7) . . ?
P2 C21 P5 95.3(3) . . ?
H21a C21 P5 112.7(2) . . ?
H21a C21 P2 112.7(2) . . ?
H21b C21 P5 112.7(2) . . ?
H21b C21 P2 112.7(2) . . ?
H21b C21 H21a 110.2 . . ?
P4 C34 P3 94.6(2) . . ?
H34a C34 P3 112.81(17) . . ?
H34a C34 P4 112.81(17) . . ?
H34b C34 P3 112.81(17) . . ?
H34b C34 P4 112.81(18) . . ?
H34b C34 H34a 110.3 . . ?
C8 N2 C1 121.1(6) . . ?
H2 N2 C1 119.4(4) . . ?
H2 N2 C8 119.4(4) . . ?
C112 C111 P5 121.8(6) . . ?
C116 C111 P5 117.4(5) . . ?
C116 C111 C112 119.7(6) . . ?
H112 C112 C111 120.6(5) . . ?
C113 C112 C111 118.8(8) . . ?
C113 C112 H112 120.6(5) . . ?
H113 C113 C112 119.9(5) . . ?
C114 C113 C112 120.2(7) . . ?
C114 C113 H113 119.9(4) . . ?
H114 C114 C113 119.5(4) . . ?
C115 C114 C113 121.1(7) . . ?
C115 C114 H114 119.5(5) . . ?
H115 C115 C114 120.5(5) . . ?
C116 C115 C114 119.0(9) . . ?
C116 C115 H115 120.5(5) . . ?
C115 C116 C111 121.2(7) . . ?
H116 C116 C111 119.4(4) . . ?
H116 C116 C115 119.4(5) . . ?
C122 C121 P5 122.8(4) . . ?
C126 C121 P5 118.9(4) . . ?
C126 C121 C122 117.9(5) . . ?
H122 C122 C121 119.3(3) . . ?
C123 C122 C121 121.4(5) . . ?
C123 C122 H122 119.3(3) . . ?
H123 C123 C122 119.9(3) . . ?
C124 C123 C122 120.2(5) . . ?
C124 C123 H123 119.9(3) . . ?
H124 C124 C123 120.5(3) . . ?
C125 C124 C123 119.1(5) . . ?
C125 C124 H124 120.5(4) . . ?
H125 C125 C124 119.9(4) . . ?
C126 C125 C124 120.2(6) . . ?
C126 C125 H125 119.9(3) . . ?
C125 C126 C121 121.2(5) . . ?
H126 C126 C121 119.4(3) . . ?
H126 C126 C125 119.4(3) . . ?
C212 C211 P2 121.6(5) . . ?
C216 C211 P2 119.1(5) . . ?
C216 C211 C212 119.3(6) . . ?
H212 C212 C211 120.0(4) . . ?
C213 C212 C211 120.0(7) . . ?
C213 C212 H212 120.0(5) . . ?
H213 C213 C212 120.0(5) . . ?
C214 C213 C212 120.1(8) . . ?
C214 C213 H213 120.0(5) . . ?
H214 C214 C213 120.4(5) . . ?
C215 C214 C213 119.2(8) . . ?
C215 C214 H214 120.4(5) . . ?
H215 C215 C214 119.7(5) . . ?
C216 C215 C214 120.6(8) . . ?
C216 C215 H215 119.7(5) . . ?
C215 C216 C211 120.7(7) . . ?
H216 C216 C211 119.7(4) . . ?
H216 C216 C215 119.7(5) . . ?
C222 C221 P2 119.0(5) . . ?
C226 C221 P2 120.7(5) . . ?
C226 C221 C222 120.3(6) . . ?
H222 C222 C221 120.1(4) . . ?
C223 C222 C221 119.8(6) . . ?
C223 C222 H222 120.1(4) . . ?
H223 C223 C222 119.4(4) . . ?
C224 C223 C222 121.3(6) . . ?
C224 C223 H223 119.4(4) . . ?
H224 C224 C223 120.6(4) . . ?
C225 C224 C223 118.9(6) . . ?
C225 C224 H224 120.6(4) . . ?
H225 C225 C224 119.8(4) . . ?
C226 C225 C224 120.3(6) . . ?
C226 C225 H225 119.8(4) . . ?
C225 C226 C221 119.3(6) . . ?
H226 C226 C221 120.3(4) . . ?
H226 C226 C225 120.3(4) . . ?
C312 C311 P3 119.8(4) . . ?
C316 C311 P3 122.5(5) . . ?
C316 C311 C312 117.7(5) . . ?
H312 C312 C311 119.6(3) . . ?
C313 C312 C311 120.7(6) . . ?
C313 C312 H312 119.6(4) . . ?
H313 C313 C312 119.8(4) . . ?
C314 C313 C312 120.4(6) . . ?
C314 C313 H313 119.8(4) . . ?
H314 C314 C313 120.7(4) . . ?
C315 C314 C313 118.6(6) . . ?
C315 C314 H314 120.7(4) . . ?
H315 C315 C314 118.9(4) . . ?
C316 C315 C314 122.2(7) . . ?
C316 C315 H315 118.9(4) . . ?
C315 C316 C311 120.3(7) . . ?
H316 C316 C311 119.9(4) . . ?
H316 C316 C315 119.9(4) . . ?
C323 C322 P3 120.5(5) . . ?
C327 C322 P3 118.4(5) . . ?
C327 C322 C323 121.0(6) . . ?
H323 C323 C322 119.8(4) . . ?
C324 C323 C322 120.4(7) . . ?
C324 C323 H323 119.8(5) . . ?
H324 C324 C323 120.0(5) . . ?
C325 C324 C323 119.9(8) . . ?
C325 C324 H324 120.0(5) . . ?
H325 C325 C324 120.4(5) . . ?
C326 C325 C324 119.1(7) . . ?
C326 C325 H325 120.4(4) . . ?
H326 C326 C325 119.0(4) . . ?
C327 C326 C325 122.1(8) . . ?
C327 C326 H326 119.0(5) . . ?
C326 C327 C322 117.3(7) . . ?
H327 C327 C322 121.3(4) . . ?
H327 C327 C326 121.3(5) . . ?
C412 C411 P4 120.2(4) . . ?
C416 C411 P4 121.5(4) . . ?
C416 C411 C412 118.2(5) . . ?
H412 C412 C411 119.2(3) . . ?
C413 C412 C411 121.5(5) . . ?
C413 C412 H412 119.2(3) . . ?
H413 C413 C412 120.1(3) . . ?
C414 C413 C412 119.8(5) . . ?
C414 C413 H413 120.1(3) . . ?
H414 C414 C413 119.9(3) . . ?
C415 C414 C413 120.3(5) . . ?
C415 C414 H414 119.9(4) . . ?
H415 C415 C414 120.0(4) . . ?
C416 C415 C414 120.0(5) . . ?
C416 C415 H415 120.0(3) . . ?
C415 C416 C411 120.1(5) . . ?
H416 C416 C411 119.9(3) . . ?
H416 C416 C415 119.9(3) . . ?
C422 C421 P4 118.8(5) . . ?
C426 C421 P4 121.9(5) . . ?
C426 C421 C422 119.3(6) . . ?
H422 C422 C421 120.1(4) . . ?
C423 C422 C421 119.8(8) . . ?
C423 C422 H422 120.1(5) . . ?
H423 C423 C422 120.4(5) . . ?
C424 C423 C422 119.2(7) . . ?
C424 C423 H423 120.4(4) . . ?
H424 C424 C423 120.1(4) . . ?
C425 C424 C423 119.8(7) . . ?
C425 C424 H424 120.1(5) . . ?
H425 C425 C424 119.8(5) . . ?
C426 C425 C424 120.5(8) . . ?
C426 C425 H425 119.8(5) . . ?
C425 C426 C421 121.3(7) . . ?
H426 C426 C421 119.3(4) . . ?
H426 C426 C425 119.3(5) . . ?
C2S C1S O1S 122.3(8) . . ?
C3S C1S O1S 119.7(8) . . ?
C3S C1S C2S 118.0(8) . . ?
H2Sa C2S C1S 109.5 . . ?
H2Sb C2S C1S 109.5 . . ?
H2Sb C2S H2Sa 109.5 . . ?
H2Sc C2S C1S 109.5 . . ?
H2Sc C2S H2Sa 109.5 . . ?
H2Sc C2S H2Sb 109.5 . . ?
H3Sa C3S C1S 109.5 . . ?
H3Sb C3S C1S 109.5 . . ?
H3Sb C3S H3Sa 109.5 . . ?
H3Sc C3S C1S 109.5 . . ?
H3Sc C3S H3Sa 109.5 . . ?
H3Sc C3S H3Sb 109.5 . . ?
F3 P1 F2 92.4(3) . . ?
F1 P1 F2 175.9(4) . . ?
F1 P1 F3 90.1(3) . . ?
F5 P1 F2 88.6(3) . . ?
F5 P1 F3 177.7(4) . . ?
F5 P1 F1 88.9(3) . . ?
F6 P1 F2 86.3(3) . . ?
F6 P1 F3 85.8(4) . . ?
F6 P1 F1 90.6(3) . . ?
F6 P1 F5 92.1(4) . . ?
F4 P1 F2 93.6(3) . . ?
F4 P1 F3 91.3(4) . . ?
F4 P1 F1 89.6(3) . . ?
F4 P1 F5 90.7(4) . . ?
F4 P1 F6 177.2(4) . . ?

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 3.6(3) . . . . ?
Ru1 N1 C1 N2 -174.8(4) . . . . ?
Ru1 N1 C2 O1 -9.9(9) . . . . ?
Ru1 N1 C2 C3 169.8(8) . . . . ?
S1 C1 N1 C2 179.7(5) . . . . ?
S1 C1 N2 C8 -174.9(5) . . . . ?
P5 C111 C112 C113 -170.8(5) . . . . ?
P5 C111 C116 C115 169.7(5) . . . . ?
P5 C121 C122 C123 173.5(5) . . . . ?
P5 C121 C126 C125 -174.1(4) . . . . ?
P2 C211 C212 C213 -177.5(6) . . . . ?
P2 C211 C216 C215 174.3(6) . . . . ?
P2 C221 C222 C223 178.7(5) . . . . ?
P2 C221 C226 C225 179.5(5) . . . . ?
P3 C311 C312 C313 179.3(5) . . . . ?
P3 C311 C316 C315 178.8(7) . . . . ?
P3 C322 C323 C324 177.9(5) . . . . ?
P3 C322 C327 C326 -174.7(5) . . . . ?
P4 C411 C412 C413 -177.6(5) . . . . ?
P4 C411 C416 C415 178.8(5) . . . . ?
P4 C421 C422 C423 -178.4(6) . . . . ?
P4 C421 C426 C425 178.3(6) . . . . ?
O1 C2 N1 C1 176.4(7) . . . . ?
O1 C2 C3 C4 2.8(9) . . . . ?
O1 C2 C3 C8 -178.2(8) . . . . ?
N1 C1 N2 C8 3.4(9) . . . . ?
N1 C2 C3 C4 -176.8(7) . . . . ?
N1 C2 C3 C8 2.1(8) . . . . ?
C1 N2 C8 C3 -4.9(8) . . . . ?
C1 N2 C8 C7 -178.9(8) . . . . ?
C2 C3 C4 C5 -177.6(9) . . . . ?
C2 C3 C8 C7 176.3(8) . . . . ?
C2 C3 C8 N2 2.2(9) . . . . ?
C3 C4 C5 C6 -3.4(11) . . . . ?
C3 C8 C7 C6 5.8(10) . . . . ?
C4 C5 C6 C7 4.4(13) . . . . ?
C5 C6 C7 C8 -5.6(13) . . . . ?
C6 C7 C8 N2 179.5(8) . . . . ?
C111 C112 C113 C114 2.5(7) . . . . ?
C111 C116 C115 C114 1.0(7) . . . . ?
C112 C113 C114 C115 0.2(8) . . . . ?
C113 C114 C115 C116 -1.9(8) . . . . ?
C121 C122 C123 C124 -1.1(7) . . . . ?
C121 C126 C125 C124 1.7(6) . . . . ?
C122 C123 C124 C125 1.9(7) . . . . ?
C123 C124 C125 C126 -2.2(7) . . . . ?
C211 C212 C213 C214 2.3(9) . . . . ?
C211 C216 C215 C214 4.2(9) . . . . ?
C212 C213 C214 C215 -0.5(11) . . . . ?
C213 C214 C215 C216 -2.7(11) . . . . ?
C221 C222 C223 C224 1.9(7) . . . . ?
C221 C226 C225 C224 1.9(7) . . . . ?
C222 C223 C224 C225 -3.2(8) . . . . ?
C223 C224 C225 C226 1.2(8) . . . . ?
C311 C312 C313 C314 1.6(7) . . . . ?
C311 C316 C315 C314 2.3(10) . . . . ?
C312 C313 C314 C315 0.5(8) . . . . ?
C313 C314 C315 C316 -2.4(8) . . . . ?
C322 C323 C324 C325 -5.0(8) . . . . ?
C322 C327 C326 C325 -1.7(8) . . . . ?
C323 C324 C325 C326 4.8(9) . . . . ?
C324 C325 C326 C327 -1.5(10) . . . . ?
C411 C412 C413 C414 0.0(7) . . . . ?
C411 C416 C415 C414 -2.6(7) . . . . ?
C412 C413 C414 C415 -0.6(8) . . . . ?
C413 C414 C415 C416 1.9(8) . . . . ?
C421 C422 C423 C424 -1.0(9) . . . . ?
C421 C426 C425 C424 1.1(8) . . . . ?
C422 C423 C424 C425 -0.1(9) . . . . ?
C423 C424 C425 C426 -0.0(9) . . . . ?

_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 0.119 -0.119 0.488 164.6 25.3 '1 C2H6O'
2 0.619 0.119 0.988 164.6 25.9 '1 C2H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.387
_oxdiff_exptl_absorpt_empirical_full_min 0.421
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
C1S C3S C2S O1S 1 1 1 1 0.0000 0.0500 -0.0207

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O1S C1S 1 1.2100 0.0200 -0.0016
O1S C2S 1 2.3800 0.0400 0.0264
O1S C3S 1 2.3800 0.0400 0.0641
C1S C2S 1 1.5000 0.0200 0.0283
C1S C3S 1 1.5000 0.0200 0.0370
P1 F2 1 1.6500 0.0200 0.0459
P1 F3 1 1.6500 0.0200 0.0596
P1 F1 1 1.6500 0.0200 0.0676
P1 F5 1 1.6500 0.0200 0.0949
P1 F6 1 1.6500 0.0200 0.0366
P1 F4 1 1.6500 0.0200 0.0842

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C1S C2S 1 1
C1S C3S 1 1
C2S O1S 1 2
C3S O1S 1 2
P1 F2 1 4
P1 F3 1 4
P1 F1 1 4
P1 F5 1 4
P1 F6 1 4
P1 F4 1 4
F2 F3 1 5
F2 F1 1 3
F2 F5 1 5
F2 F6 1 5
F2 F4 1 5
F3 F5 1 3
F1 F3 1 5
F1 F5 1 5
F1 F6 1 5
F1 F4 1 5
F4 F6 1 3

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4673 0.0043 0.0043
2 0.0400 2.3348 0.0189 0.0189
3 0.0500 3.1692 0.0174 0.0243
4 0.0200 1.5852 0.0203 0.0301
5 0.0400 2.2444 0.0436 0.0673

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
N1 C1 0.004000 0.013324 -0.000572 0.013245
N1 C2 0.004000 -0.017250 -0.009987 -0.003345
N1 C3 0.004000 -0.003340 -0.007190 -0.009803
C1 C2 0.004000 -0.002334 -0.014483 -0.006741
C2 C3 0.004000 -0.008046 -0.002494 0.002178
C2 C8 0.004000 -0.007157 0.007643 -0.003287
C3 C8 0.004000 -0.000455 -0.007136 0.003505
O1S C1S 0.004000 0.003846 0.003617 -0.001684
O1S C2S 0.004000 0.030271 0.022154 0.002387
O1S C3S 0.004000 -0.014583 0.004197 -0.003066
C1S C2S 0.004000 0.005144 0.003461 -0.001332
C1S C3S 0.004000 -0.007196 -0.002760 -0.002924
C2S C3S 0.004000 -0.002940 0.006196 0.016444
P1 F2 0.004000 0.011074 -0.003045 -0.014063
P1 F3 0.004000 -0.002866 -0.009577 -0.023360
P1 F1 0.004000 0.004563 -0.001368 -0.008278
P1 F5 0.004000 0.000038 0.007272 -0.021229
P1 F6 0.004000 -0.016699 0.015438 -0.037466
P1 F4 0.004000 -0.001031 0.003121 -0.022581
F2 F3 0.004000 -0.011480 0.065090 -0.005914
F2 F1 0.004000 0.011391 0.004227 0.005716
F2 F5 0.004000 -0.028665 -0.000326 -0.007636
F2 F6 0.004000 -0.043282 -0.006381 -0.034198
F2 F4 0.004000 -0.016140 -0.046233 -0.010609
F3 F1 0.004000 0.045955 0.031216 0.012827
F3 F5 0.004000 -0.001100 0.020910 0.002168
F3 F6 0.004000 0.044685 0.057871 -0.017794
F3 F4 0.004000 0.022859 -0.054094 -0.004955
F1 F5 0.004000 -0.004990 0.061396 -0.006335
F1 F6 0.004000 0.015945 -0.012392 -0.008446
F1 F4 0.004000 0.042638 0.000769 -0.024510
F5 F6 0.004000 -0.033548 -0.081740 0.002356
F5 F4 0.004000 -0.075654 0.051507 0.007515
F6 F4 0.004000 -0.015183 -0.014527 0.015251

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
N1 C1 0.0400
N1 C2 0.0400
C2 C3 0.0400
C3 C8 0.0400
O1S C1S 0.0800
C1S C2S 0.0400
C1S C3S 0.0400
P1 F2 0.0800
P1 F3 0.0800
P1 F1 0.0800
P1 F5 0.0800
P1 F6 0.0800
P1 F4 0.0800

