# Electronic Supplementary Material (ESI) 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_2
_database_code_depnum_ccdc_archive 'CCDC 2341519'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_contact_author_id_orcid   0000-0001-9857-4042

_audit_creation_date             2023-04-14
_audit_creation_method           
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H33 N4 P2 Ru S, F6 P'
_chemical_formula_sum            'C40 H33 F6 N4 P3 Ru S'
_chemical_formula_weight         909.74
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.66950(10)
_cell_length_b                   15.33050(10)
_cell_length_c                   29.1301(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.9510(10)
_cell_angle_gamma                90
_cell_volume                     3869.37(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29137
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      79.8350
_cell_measurement_theta_min      3.2520
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    5.521
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.75a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0150
0 -1 -1 0.0093
0 1 1 0.0093
-5 -3 0 0.0594
5 3 0 0.0594
0 -3 5 0.0053

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02

_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.366
_diffrn_reflns_theta_min         3.036
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  21.00   0.50    2.00    --  -50.59  87.00 -35.00  194
  2  ω    -20.00  76.00   0.50    2.00    --   50.59 -87.00-152.00  192
  3  ω   -115.00 -18.00   0.50    8.00    --  -90.00  87.00 -35.00  194
  4  ω     41.00 137.00   0.50    8.00    --  111.50 -87.00-152.00  192
  5  ω    101.00 178.00   0.50    8.00    --  111.50  87.00 -35.00  154
  6  ω    -43.00  21.00   0.50    2.00    --  -50.59  38.00  60.00  128
  7  ω    -26.00  23.00   0.50    2.00    --  -50.59  19.00  90.00   98
  8  ω    -26.00  23.00   0.50    2.00    --  -50.59  19.00 -30.00   98
  9  ω    -43.00  21.00   0.50    2.00    --  -50.59  38.00 120.00  128
 10  ω   -161.00 -79.00   0.50    8.00    --  -90.00 -87.00-152.00  164
 11  ω     42.00  67.00   0.50    8.00    --  111.50 -61.00-150.00   50
 12  ω    135.00 162.00   0.50    8.00    --  111.50  45.00-150.00   54
 13  ω    117.00 169.00   0.50    8.00    --  111.50  15.00 -90.00  104
 14  ω    131.00 177.00   0.50    8.00    --  111.50  61.00 -60.00   92
 15  ω    131.00 172.00   0.50    8.00    --  111.50  61.00-180.00   82
 16  ω     43.00 111.00   0.50    8.00    --  111.50-125.00 150.00  136
 17  ω     43.00  69.00   0.50    8.00    --  111.50 -95.00   0.00   52
 18  ω     73.00 103.00   0.50    8.00    --  111.50 -95.00   0.00   60
 19  ω    132.00 178.00   0.50    8.00    --  111.50  77.00 -90.00   92
 20  ω     42.00  69.00   0.50    8.00    --  111.50 -61.00 150.00   54
 21  ω     41.00  70.00   0.50    8.00    --  111.50 -61.00 -60.00   58
 22  ω    127.00 165.00   0.50    8.00    --  111.50  45.00 -90.00   76
 23  ω     50.00  98.00   0.50    8.00    --  111.50 -77.00 -90.00   96
 24  ω     44.00  69.00   0.50    8.00    --  111.50 -77.00-120.00   50
 25  ω     44.00 104.00   0.50    8.00    --  111.50 -95.00  30.00  120
 26  ω     48.00 105.00   0.50    8.00    --  111.50 -77.00 120.00  114
 27  ω     41.00  66.00   0.50    8.00    --  111.50 -61.00   0.00   50
 28  ω     41.00  68.00   0.50    8.00    --  111.50 -61.00-120.00   54
 29  ω     41.00  66.00   0.50    8.00    --  111.50 -61.00  30.00   50
 30  ω     42.00  98.00   0.50    8.00    --  111.50 -77.00-150.00  112
 31  ω     43.00  85.00   0.50    8.00    --  111.50 -77.00 -60.00   84
 32  ω    127.00 152.00   0.50    8.00    --  111.50  61.00 -30.00   50
 33  ω     43.00  99.00   0.50    8.00    --  111.50 -95.00 -90.00  112
 34  ω     41.00  71.00   0.50    8.00    --  111.50 -61.00  60.00   60
;
_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      0.1731768000
_diffrn_orient_matrix_UB_12      -0.0068439000
_diffrn_orient_matrix_UB_13      -0.0097125000
_diffrn_orient_matrix_UB_21      0.0064740000
_diffrn_orient_matrix_UB_22      -0.0900144000
_diffrn_orient_matrix_UB_23      0.0235414000
_diffrn_orient_matrix_UB_31      -0.0399061000
_diffrn_orient_matrix_UB_32      -0.0441989000
_diffrn_orient_matrix_UB_33      -0.0463611000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7702
_reflns_number_total             8175
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+1.9328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40)
;
_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
C1 C 0.6323(2) 0.13692(12) 0.61411(6) 0.0341(4) Uani 1 1 d . . . . .
H1 H 0.728726 0.137351 0.599540 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5299(3) 0.06888(14) 0.60592(8) 0.0463(5) Uani 1 1 d . . . . .
H2 H 0.553734 0.022115 0.585962 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3920(3) 0.07207(14) 0.62802(9) 0.0490(5) Uani 1 1 d . . . . .
H3 H 0.319298 0.026757 0.622037 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4595(2) 0.19733(11) 0.66399(6) 0.0284(3) Uani 1 1 d . . . . .
C5 C 0.4593(2) 0.34281(12) 0.57548(6) 0.0284(3) Uani 1 1 d . . . . .
H5 H 0.463720 0.280931 0.574351 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3712(2) 0.38614(13) 0.54228(6) 0.0352(4) Uani 1 1 d . . . . .
H6 H 0.315625 0.354826 0.518944 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3661(3) 0.47575(14) 0.54388(7) 0.0415(5) Uani 1 1 d . . . . .
H7 H 0.307776 0.507267 0.521209 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4460(2) 0.51977(13) 0.57856(6) 0.0358(4) Uani 1 1 d . . . . .
H8 H 0.442851 0.581646 0.580023 0.043 Uiso 1 1 calc R U . . .
C9 C 0.53103(19) 0.47239(11) 0.61130(5) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.61435(18) 0.51256(11) 0.65076(5) 0.0239(3) Uani 1 1 d . . . . .
C11 C 0.6098(2) 0.60178(12) 0.65921(6) 0.0323(4) Uani 1 1 d . . . . .
H11 H 0.557971 0.639708 0.638002 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6809(2) 0.63499(12) 0.69862(7) 0.0362(4) Uani 1 1 d . . . . .
H12 H 0.676627 0.695616 0.705196 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7583(2) 0.57858(13) 0.72825(6) 0.0348(4) Uani 1 1 d . . . . .
H13 H 0.806904 0.599638 0.755784 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7639(2) 0.49092(12) 0.71725(6) 0.0285(3) Uani 1 1 d . . . . .
H14 H 0.821787 0.453070 0.737084 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9309(2) 0.26621(12) 0.57468(5) 0.0273(3) Uani 1 1 d . . . . .
C16 C 0.8198(2) 0.26476(13) 0.53881(6) 0.0332(4) Uani 1 1 d . . . . .
H16 H 0.735250 0.304122 0.539066 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8323(3) 0.20614(16) 0.50276(6) 0.0416(5) Uani 1 1 d . . . . .
H17 H 0.756162 0.205299 0.478525 0.050 Uiso 1 1 calc R U . . .
C18 C 0.9550(3) 0.14931(17) 0.50222(7) 0.0498(5) Uani 1 1 d . . . . .
H18 H 0.963498 0.109429 0.477478 0.060 Uiso 1 1 calc R U . . .
C19 C 1.0655(3) 0.14984(17) 0.53729(8) 0.0519(6) Uani 1 1 d . . . . .
H19 H 1.149907 0.110414 0.536617 0.062 Uiso 1 1 calc R U . . .
C20 C 1.0539(2) 0.20786(14) 0.57368(6) 0.0373(4) Uani 1 1 d . . . . .
H20 H 1.130062 0.207719 0.597916 0.045 Uiso 1 1 calc R U . . .
C21 C 0.96093(19) 0.44563(12) 0.60593(5) 0.0266(3) Uani 1 1 d . . . . .
C22 C 1.0459(2) 0.49853(13) 0.63644(6) 0.0343(4) Uani 1 1 d . . . . .
H22 H 1.077365 0.476501 0.665770 0.041 Uiso 1 1 calc R U . . .
C23 C 1.0848(3) 0.58281(14) 0.62436(7) 0.0416(5) Uani 1 1 d . . . . .
H23 H 1.142963 0.618236 0.645365 0.050 Uiso 1 1 calc R U . . .
C24 C 1.0391(3) 0.61568(13) 0.58173(7) 0.0402(4) Uani 1 1 d . . . . .
H24 H 1.065794 0.673567 0.573492 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9549(3) 0.56412(14) 0.55134(7) 0.0394(4) Uani 1 1 d . . . . .
H25 H 0.923774 0.586599 0.522082 0.047 Uiso 1 1 calc R U . . .
C26 C 0.9155(2) 0.47982(13) 0.56315(6) 0.0336(4) Uani 1 1 d . . . . .
H26 H 0.857008 0.444913 0.541979 0.040 Uiso 1 1 calc R U . . .
C27 C 1.06273(19) 0.30826(12) 0.66286(6) 0.0263(3) Uani 1 1 d . . . . .
H27 H 1.166250 0.316046 0.653975 0.032 Uiso 1 1 calc R U . . .
C28 C 1.03238(19) 0.27639(11) 0.70374(6) 0.0264(3) Uani 1 1 d . . . . .
H28 H 1.113291 0.261268 0.725082 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8278(2) 0.29521(11) 0.77828(5) 0.0257(3) Uani 1 1 d . . . . .
C30 C 0.9552(2) 0.28310(12) 0.80816(6) 0.0309(4) Uani 1 1 d . . . . .
H30 H 1.047118 0.258074 0.797155 0.037 Uiso 1 1 calc R U . . .
C31 C 0.9480(3) 0.30762(13) 0.85414(6) 0.0375(4) Uani 1 1 d . . . . .
H31 H 1.035969 0.300991 0.874165 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8139(3) 0.34130(14) 0.87046(6) 0.0407(5) Uani 1 1 d . . . . .
H32 H 0.809035 0.357122 0.901908 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6856(3) 0.35240(16) 0.84143(7) 0.0435(5) Uani 1 1 d . . . . .
H33 H 0.592299 0.374695 0.852992 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6941(2) 0.33063(13) 0.79513(6) 0.0353(4) Uani 1 1 d . . . . .
H34 H 0.607423 0.340190 0.774936 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8151(2) 0.14355(11) 0.72225(6) 0.0272(3) Uani 1 1 d . . . . .
C36 C 0.7087(2) 0.10652(13) 0.75100(7) 0.0358(4) Uani 1 1 d . . . . .
H36 H 0.651445 0.142672 0.770699 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6857(3) 0.01692(14) 0.75113(8) 0.0477(5) Uani 1 1 d . . . . .
H37 H 0.612465 -0.008035 0.770808 0.057 Uiso 1 1 calc R U . . .
C38 C 0.7686(3) -0.03576(14) 0.72278(9) 0.0520(6) Uani 1 1 d . . . . .
H38 H 0.752639 -0.097067 0.722904 0.062 Uiso 1 1 calc R U . . .
C39 C 0.8754(3) 0.00041(14) 0.69408(8) 0.0510(6) Uani 1 1 d . . . . .
H39 H 0.933072 -0.036056 0.674634 0.061 Uiso 1 1 calc R U . . .
C40 C 0.8981(3) 0.08998(13) 0.69373(7) 0.0379(4) Uani 1 1 d . . . . .
H40 H 0.970904 0.114757 0.673860 0.046 Uiso 1 1 calc R U . . .
N1 N 0.59645(16) 0.20202(9) 0.64238(5) 0.0256(3) Uani 1 1 d . . . . .
N2 N 0.3541(2) 0.13500(11) 0.65738(6) 0.0401(4) Uani 1 1 d . . . . .
N3 N 0.53921(15) 0.38439(9) 0.60935(4) 0.0225(3) Uani 1 1 d . . . . .
N4 N 0.69150(15) 0.45651(9) 0.67983(4) 0.0218(3) Uani 1 1 d . . . . .
P1 P 0.90253(5) 0.33680(3) 0.62411(2) 0.02230(8) Uani 1 1 d . . . . .
P2 P 0.83174(4) 0.26236(3) 0.71791(2) 0.02146(8) Uani 1 1 d . . . . .
Ru1 Ru 0.67823(2) 0.32469(2) 0.66184(2) 0.01909(4) Uani 1 1 d . . . . .
S1 S 0.43970(5) 0.28553(3) 0.70034(2) 0.02768(9) Uani 1 1 d . . . . .
F1 F 0.41662(19) 0.19149(10) 0.49641(5) 0.0593(4) Uani 1 1 d . . . . .
F2 F 0.5063(2) 0.27008(9) 0.43748(6) 0.0712(5) Uani 1 1 d . . . . .
F3 F 0.35594(19) 0.19361(11) 0.38729(5) 0.0638(4) Uani 1 1 d . . . . .
F4 F 0.26743(17) 0.11308(11) 0.44594(5) 0.0637(4) Uani 1 1 d . . . . .
F5 F 0.52357(14) 0.12401(8) 0.43642(4) 0.0413(3) Uani 1 1 d . . . . .
F6 F 0.2484(2) 0.25963(12) 0.44804(6) 0.0788(5) Uani 1 1 d . . . . .
P3 P 0.38504(7) 0.19164(4) 0.44215(2) 0.04109(12) 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
C1 H1 0.9500 . ?
C1 C2 1.385(3) . ?
C1 N1 1.337(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9500 . ?
C3 N2 1.338(3) . ?
C4 N1 1.364(2) . ?
C4 N2 1.332(2) . ?
C4 S1 1.7296(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(2) . ?
C5 N3 1.347(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(2) . ?
C9 C10 1.472(2) . ?
C9 N3 1.352(2) . ?
C10 C11 1.391(2) . ?
C10 N4 1.365(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 N4 1.347(2) . ?
C15 C16 1.397(2) . ?
C15 C20 1.393(3) . ?
C15 P1 1.8246(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(2) . ?
C21 C26 1.396(2) . ?
C21 P1 1.8273(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.322(2) . ?
C27 P1 1.8132(17) . ?
C28 H28 0.9500 . ?
C28 P2 1.8142(17) . ?
C29 C30 1.395(2) . ?
C29 C34 1.385(3) . ?
C29 P2 1.8306(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 C40 1.387(3) . ?
C35 P2 1.8317(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(3) . ?
C40 H40 0.9500 . ?
N1 Ru1 2.0817(14) . ?
N3 Ru1 2.1219(13) . ?
N4 Ru1 2.0898(13) . ?
P1 Ru1 2.2736(4) . ?
P2 Ru1 2.2813(4) . ?
Ru1 S1 2.4602(4) . ?
F1 P3 1.5951(14) . ?
F2 P3 1.6061(16) . ?
F3 P3 1.6095(15) . ?
F4 P3 1.5843(16) . ?
F5 P3 1.5997(13) . ?
F6 P3 1.5917(16) . ?

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
C2 C1 H1 119.8 . . ?
N1 C1 H1 119.8 . . ?
N1 C1 C2 120.5(2) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 118.0 . . ?
N2 C3 C2 124.07(19) . . ?
N2 C3 H3 118.0 . . ?
N1 C4 S1 110.34(12) . . ?
N2 C4 N1 125.09(17) . . ?
N2 C4 S1 124.56(15) . . ?
C6 C5 H5 118.5 . . ?
N3 C5 H5 118.5 . . ?
N3 C5 C6 122.92(17) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.31(17) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.79(17) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.18(17) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 123.50(16) . . ?
N3 C9 C8 121.31(15) . . ?
N3 C9 C10 115.17(14) . . ?
C11 C10 C9 122.25(15) . . ?
N4 C10 C9 115.98(14) . . ?
N4 C10 C11 121.71(15) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.66(17) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.86(17) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.99(16) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 118.4 . . ?
N4 C14 C13 123.29(16) . . ?
N4 C14 H14 118.4 . . ?
C16 C15 P1 119.44(14) . . ?
C20 C15 C16 118.87(16) . . ?
C20 C15 P1 121.43(13) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.43(18) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.90(19) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.45(19) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.14(18) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C26 118.51(17) . . ?
C22 C21 P1 119.45(13) . . ?
C26 C21 P1 121.94(14) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.58(17) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.19(19) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.77(19) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.42(18) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.54(18) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 H27 120.7 . . ?
C28 C27 P1 118.57(13) . . ?
P1 C27 H27 120.7 . . ?
C27 C28 H28 121.0 . . ?
C27 C28 P2 118.07(13) . . ?
P2 C28 H28 121.0 . . ?
C30 C29 P2 121.51(14) . . ?
C34 C29 C30 119.03(16) . . ?
C34 C29 P2 119.43(13) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.20(18) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.05(18) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.48(18) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 120.64(18) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 P2 120.26(14) . . ?
C40 C35 C36 119.22(18) . . ?
C40 C35 P2 120.24(14) . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.34(19) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(2) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.3(2) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C1 N1 C4 117.98(16) . . ?
C1 N1 Ru1 139.26(14) . . ?
C4 N1 Ru1 102.45(11) . . ?
C4 N2 C3 115.30(19) . . ?
C5 N3 C9 118.47(14) . . ?
C5 N3 Ru1 126.10(12) . . ?
C9 N3 Ru1 115.42(10) . . ?
C10 N4 Ru1 115.56(10) . . ?
C14 N4 C10 117.41(14) . . ?
C14 N4 Ru1 127.01(11) . . ?
C15 P1 C21 105.46(8) . . ?
C15 P1 Ru1 118.28(6) . . ?
C21 P1 Ru1 117.69(6) . . ?
C27 P1 C15 103.12(8) . . ?
C27 P1 C21 100.77(8) . . ?
C27 P1 Ru1 109.20(6) . . ?
C28 P2 C29 103.60(8) . . ?
C28 P2 C35 102.24(8) . . ?
C28 P2 Ru1 109.14(5) . . ?
C29 P2 C35 101.72(8) . . ?
C29 P2 Ru1 122.90(6) . . ?
C35 P2 Ru1 114.87(5) . . ?
N1 Ru1 N3 90.78(5) . . ?
N1 Ru1 N4 163.18(5) . . ?
N1 Ru1 P1 103.36(4) . . ?
N1 Ru1 P2 90.09(4) . . ?
N1 Ru1 S1 67.66(4) . . ?
N3 Ru1 P1 95.20(4) . . ?
N3 Ru1 P2 178.83(4) . . ?
N3 Ru1 S1 88.17(4) . . ?
N4 Ru1 N3 77.80(5) . . ?
N4 Ru1 P1 90.09(4) . . ?
N4 Ru1 P2 101.52(4) . . ?
N4 Ru1 S1 99.30(4) . . ?
P1 Ru1 P2 83.836(14) . . ?
P1 Ru1 S1 170.509(15) . . ?
P2 Ru1 S1 92.882(14) . . ?
C4 S1 Ru1 78.99(6) . . ?
F1 P3 F2 89.67(9) . . ?
F1 P3 F3 178.68(10) . . ?
F1 P3 F5 89.90(7) . . ?
F2 P3 F3 89.01(9) . . ?
F4 P3 F1 91.08(9) . . ?
F4 P3 F2 178.74(10) . . ?
F4 P3 F3 90.24(9) . . ?
F4 P3 F5 90.11(8) . . ?
F4 P3 F6 90.40(10) . . ?
F5 P3 F2 88.88(8) . . ?
F5 P3 F3 90.09(8) . . ?
F6 P3 F1 89.85(9) . . ?
F6 P3 F2 90.61(10) . . ?
F6 P3 F3 90.16(9) . . ?
F6 P3 F5 179.43(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 F5 0.95 2.42 3.231(2) 143.0 3_656 yes
C8 H8 F2 0.95 2.37 3.284(2) 160.2 3_666 yes
C33 H33 F3 0.95 2.54 3.272(3) 134.4 4_566 yes
C33 H33 F5 0.95 2.52 3.166(2) 125.2 4_566 yes

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
C1 C2 C3 N2 -1.8(3) . . . . ?
C2 C1 N1 C4 2.5(3) . . . . ?
C2 C1 N1 Ru1 -169.71(15) . . . . ?
C2 C3 N2 C4 0.8(3) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C6 C5 N3 C9 1.0(3) . . . . ?
C6 C5 N3 Ru1 -179.82(14) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C10 -177.12(18) . . . . ?
C7 C8 C9 N3 1.2(3) . . . . ?
C8 C9 C10 C11 2.3(3) . . . . ?
C8 C9 C10 N4 179.62(17) . . . . ?
C8 C9 N3 C5 -1.8(2) . . . . ?
C8 C9 N3 Ru1 178.92(14) . . . . ?
C9 C10 C11 C12 175.25(17) . . . . ?
C9 C10 N4 C14 -177.48(14) . . . . ?
C9 C10 N4 Ru1 0.84(18) . . . . ?
C10 C9 N3 C5 176.69(15) . . . . ?
C10 C9 N3 Ru1 -2.62(18) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C11 C10 N4 C14 -0.1(2) . . . . ?
C11 C10 N4 Ru1 178.18(13) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 N4 -3.1(3) . . . . ?
C13 C14 N4 C10 2.7(3) . . . . ?
C13 C14 N4 Ru1 -175.42(14) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C16 C15 C20 C19 0.4(3) . . . . ?
C16 C15 P1 C21 -80.22(16) . . . . ?
C16 C15 P1 C27 174.50(15) . . . . ?
C16 C15 P1 Ru1 53.91(17) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C15 -0.4(4) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
C20 C15 P1 C21 105.62(17) . . . . ?
C20 C15 P1 C27 0.34(18) . . . . ?
C20 C15 P1 Ru1 -120.25(15) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C22 C21 P1 C15 -139.06(15) . . . . ?
C22 C21 P1 C27 -32.06(16) . . . . ?
C22 C21 P1 Ru1 86.49(15) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?
C26 C21 P1 C15 44.73(17) . . . . ?
C26 C21 P1 C27 151.73(15) . . . . ?
C26 C21 P1 Ru1 -89.72(15) . . . . ?
C27 C28 P2 C29 -140.71(15) . . . . ?
C27 C28 P2 C35 113.84(15) . . . . ?
C27 C28 P2 Ru1 -8.22(16) . . . . ?
C28 C27 P1 C15 -119.37(15) . . . . ?
C28 C27 P1 C21 131.79(15) . . . . ?
C28 C27 P1 Ru1 7.24(16) . . . . ?
C29 C30 C31 C32 2.0(3) . . . . ?
C30 C29 C34 C33 -1.2(3) . . . . ?
C30 C29 P2 C28 -31.05(16) . . . . ?
C30 C29 P2 C35 74.79(16) . . . . ?
C30 C29 P2 Ru1 -154.99(12) . . . . ?
C30 C31 C32 C33 -0.9(3) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C32 C33 C34 C29 2.3(3) . . . . ?
C34 C29 C30 C31 -0.9(3) . . . . ?
C34 C29 P2 C28 150.82(15) . . . . ?
C34 C29 P2 C35 -103.34(16) . . . . ?
C34 C29 P2 Ru1 26.88(18) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C35 C40 C39 -0.2(3) . . . . ?
C36 C35 P2 C28 151.34(14) . . . . ?
C36 C35 P2 C29 44.44(16) . . . . ?
C36 C35 P2 Ru1 -90.60(14) . . . . ?
C36 C37 C38 C39 0.0(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C38 C39 C40 C35 0.4(4) . . . . ?
C40 C35 C36 C37 -0.1(3) . . . . ?
C40 C35 P2 C28 -34.70(16) . . . . ?
C40 C35 P2 C29 -141.60(15) . . . . ?
C40 C35 P2 Ru1 83.36(15) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
N1 C4 N2 C3 2.1(3) . . . . ?
N1 C4 S1 Ru1 6.28(10) . . . . ?
N2 C4 N1 C1 -3.7(3) . . . . ?
N2 C4 N1 Ru1 171.04(15) . . . . ?
N2 C4 S1 Ru1 -172.24(16) . . . . ?
N3 C5 C6 C7 0.4(3) . . . . ?
N3 C9 C10 C11 -176.12(16) . . . . ?
N3 C9 C10 N4 1.2(2) . . . . ?
N4 C10 C11 C12 -1.9(3) . . . . ?
P1 C15 C16 C17 -174.41(16) . . . . ?
P1 C15 C20 C19 174.64(19) . . . . ?
P1 C21 C22 C23 -176.69(16) . . . . ?
P1 C21 C26 C25 176.63(15) . . . . ?
P1 C27 C28 P2 0.7(2) . . . . ?
P2 C29 C30 C31 -179.06(14) . . . . ?
P2 C29 C34 C33 176.96(17) . . . . ?
P2 C35 C36 C37 173.91(16) . . . . ?
P2 C35 C40 C39 -174.23(17) . . . . ?
S1 C4 N1 C1 177.75(13) . . . . ?
S1 C4 N1 Ru1 -7.47(12) . . . . ?
S1 C4 N2 C3 -179.62(15) . . . . ?

